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 1i3q_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNKRTQ FS 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 1.449 116.003 114.554 -0.000 0.000 3.364 2 T HA 0.215 4.565 4.350 -0.000 0.000 0.323 2 T C 0.532 175.225 174.700 -0.012 0.000 1.323 2 T CA 0.239 62.358 62.100 0.033 0.000 1.073 2 T CB 0.014 68.949 68.868 0.111 0.000 1.150 2 T HN 0.190 nan 8.240 nan 0.000 0.727 3 T N 4.992 119.490 114.554 -0.094 0.000 2.814 3 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 3 T C 0.194 174.756 174.700 -0.231 0.000 0.956 3 T CA -0.387 61.568 62.100 -0.242 0.000 1.123 3 T CB -0.233 68.495 68.868 -0.233 0.000 0.902 3 T HN 0.466 nan 8.240 nan 0.000 0.528 4 F N 1.697 121.514 119.950 -0.221 0.000 2.403 4 F HA 0.789 5.316 4.527 -0.000 0.000 0.326 4 F C 0.121 175.631 175.800 -0.482 0.000 1.081 4 F CA -1.894 55.915 58.000 -0.319 0.000 1.041 4 F CB 0.860 39.711 39.000 -0.249 0.000 1.234 4 F HN 0.338 nan 8.300 nan 0.000 0.503 5 R N 2.000 122.385 120.500 -0.193 0.000 2.711 5 R HA 0.600 4.940 4.340 -0.000 0.000 0.284 5 R C -1.607 174.603 176.300 -0.150 0.000 0.968 5 R CA -0.702 55.239 56.100 -0.264 0.000 0.924 5 R CB 1.227 31.379 30.300 -0.246 0.000 1.162 5 R HN 0.773 nan 8.270 nan 0.000 0.465 6 F N 1.223 121.246 119.950 0.121 0.000 2.408 6 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 6 F C 0.591 176.441 175.800 0.084 0.000 1.082 6 F CA -0.967 57.099 58.000 0.109 0.000 1.032 6 F CB 1.169 40.222 39.000 0.089 0.000 1.259 6 F HN 0.405 nan 8.300 nan 0.000 0.503 7 C N 3.937 123.424 119.300 0.312 0.000 2.585 7 C HA 0.406 4.866 4.460 -0.000 0.000 0.406 7 C C 0.800 175.725 174.990 -0.107 0.000 1.312 7 C CA -0.943 58.146 59.018 0.119 0.000 1.924 7 C CB -0.771 27.071 27.740 0.171 0.000 2.578 7 C HN 0.951 nan 8.230 nan 0.000 0.580 8 R N 4.445 124.676 120.500 -0.449 0.000 2.896 8 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 8 R C 0.653 176.775 176.300 -0.295 0.000 1.201 8 R CA 0.304 56.198 56.100 -0.343 0.000 1.178 8 R CB 0.124 30.165 30.300 -0.431 0.000 1.152 8 R HN 0.772 nan 8.270 nan 0.000 0.590 9 D N -1.444 118.845 120.400 -0.185 0.000 4.529 9 D HA -0.286 4.354 4.640 -0.000 0.000 0.151 9 D C 0.777 177.031 176.300 -0.076 0.000 0.685 9 D CA 2.038 55.969 54.000 -0.114 0.000 1.198 9 D CB -1.443 39.290 40.800 -0.112 0.000 0.658 9 D HN 0.842 nan 8.370 nan 0.000 0.542 10 C N 1.924 121.190 119.300 -0.057 0.000 2.389 10 C HA 0.458 4.918 4.460 -0.000 0.000 0.416 10 C C 1.036 176.001 174.990 -0.042 0.000 1.304 10 C CA -0.025 58.973 59.018 -0.034 0.000 1.675 10 C CB -2.048 25.689 27.740 -0.005 0.000 1.989 10 C HN 0.514 nan 8.230 nan 0.000 0.591 11 N N 2.072 120.733 118.700 -0.066 0.000 2.692 11 N HA -0.245 4.495 4.740 -0.000 0.000 0.261 11 N C -0.078 175.338 175.510 -0.158 0.000 0.962 11 N CA 0.895 53.880 53.050 -0.108 0.000 0.844 11 N CB -1.146 37.246 38.487 -0.159 0.000 0.942 11 N HN 0.873 nan 8.380 nan 0.000 0.563 12 N N -0.792 117.900 118.700 -0.013 0.000 2.604 12 N HA 0.337 5.077 4.740 -0.000 0.000 0.297 12 N C -0.068 175.592 175.510 0.250 0.000 1.266 12 N CA -0.872 52.204 53.050 0.044 0.000 0.961 12 N CB 0.638 39.181 38.487 0.094 0.000 1.166 12 N HN 0.163 nan 8.380 nan 0.000 0.601 13 M N 1.768 121.536 119.600 0.279 0.000 2.235 13 M HA 0.284 4.764 4.480 -0.000 0.000 0.351 13 M C -1.306 175.167 176.300 0.289 0.000 1.178 13 M CA -0.186 55.281 55.300 0.279 0.000 1.143 13 M CB 0.505 33.092 32.600 -0.022 0.000 1.530 13 M HN 0.336 nan 8.290 nan 0.000 0.461 14 L N 5.058 126.401 121.223 0.202 0.000 2.307 14 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 14 L C -1.427 175.615 176.870 0.286 0.000 1.051 14 L CA -0.783 54.279 54.840 0.370 0.000 0.804 14 L CB 0.981 43.267 42.059 0.377 0.000 1.197 14 L HN 0.623 nan 8.230 nan 0.000 0.431 15 Y N 2.467 122.904 120.300 0.228 0.000 2.409 15 Y HA 0.443 4.993 4.550 -0.000 0.000 0.343 15 Y C -2.170 173.632 175.900 -0.162 0.000 0.973 15 Y CA -3.268 54.874 58.100 0.070 0.000 1.064 15 Y CB 1.093 39.558 38.460 0.008 0.000 1.207 15 Y HN 0.364 nan 8.280 nan 0.000 0.452 16 P HA 0.285 nan 4.420 nan 0.000 0.275 16 P C -0.566 176.572 177.300 -0.270 0.000 1.228 16 P CA -0.170 62.517 63.100 -0.688 0.000 0.786 16 P CB 1.433 32.636 31.700 -0.830 0.000 0.927 17 R N 0.802 121.164 120.500 -0.230 0.000 2.799 17 R HA 0.393 4.733 4.340 -0.000 0.000 0.270 17 R C -0.468 175.771 176.300 -0.103 0.000 1.010 17 R CA -0.813 55.216 56.100 -0.118 0.000 0.916 17 R CB 2.190 32.447 30.300 -0.072 0.000 1.228 17 R HN 0.558 nan 8.270 nan 0.000 0.469 18 E N 1.196 121.356 120.200 -0.066 0.000 2.171 18 E HA 0.089 4.439 4.350 -0.000 0.000 0.271 18 E C -1.156 175.424 176.600 -0.032 0.000 0.916 18 E CA -0.413 55.958 56.400 -0.048 0.000 0.774 18 E CB 1.466 31.142 29.700 -0.039 0.000 1.128 18 E HN 0.410 nan 8.360 nan 0.000 0.403 19 D N 4.822 125.207 120.400 -0.024 0.000 2.500 19 D HA 0.083 4.722 4.640 -0.000 0.000 0.219 19 D C 0.233 176.525 176.300 -0.012 0.000 1.137 19 D CA -0.151 53.839 54.000 -0.016 0.000 0.946 19 D CB 0.681 41.474 40.800 -0.011 0.000 1.022 19 D HN 0.474 nan 8.370 nan 0.000 0.518 20 K N 1.546 121.938 120.400 -0.013 0.000 2.442 20 K HA -0.098 4.222 4.320 -0.000 0.000 0.198 20 K C 1.198 177.794 176.600 -0.007 0.000 1.044 20 K CA 0.746 57.027 56.287 -0.010 0.000 0.948 20 K CB 0.517 33.010 32.500 -0.011 0.000 0.762 20 K HN 0.472 nan 8.250 nan 0.000 0.472 21 E N 0.262 120.458 120.200 -0.006 0.000 2.276 21 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 21 E C 0.814 177.413 176.600 -0.002 0.000 0.983 21 E CA 0.375 56.773 56.400 -0.004 0.000 0.861 21 E CB 0.344 30.042 29.700 -0.004 0.000 0.817 21 E HN 0.262 nan 8.360 nan 0.000 0.485 22 N N 0.860 119.559 118.700 -0.002 0.000 2.232 22 N HA 0.042 4.782 4.740 -0.000 0.000 0.240 22 N C -0.972 174.540 175.510 0.002 0.000 1.307 22 N CA -0.021 53.030 53.050 0.001 0.000 0.859 22 N CB 0.747 39.236 38.487 0.002 0.000 1.260 22 N HN -0.011 nan 8.380 nan 0.000 0.501 23 N N 2.277 120.977 118.700 0.000 0.000 2.620 23 N HA -0.221 4.519 4.740 -0.000 0.000 0.293 23 N C -0.420 175.093 175.510 0.005 0.000 1.178 23 N CA 1.112 54.163 53.050 0.001 0.000 0.750 23 N CB -0.549 37.939 38.487 0.002 0.000 0.949 23 N HN 0.596 nan 8.380 nan 0.000 0.555 24 R N -1.345 119.158 120.500 0.004 0.000 2.680 24 R HA 0.606 4.946 4.340 -0.000 0.000 0.269 24 R C -1.230 175.076 176.300 0.009 0.000 1.026 24 R CA -1.156 54.952 56.100 0.014 0.000 0.889 24 R CB 0.871 31.182 30.300 0.018 0.000 1.241 24 R HN 0.022 nan 8.270 nan 0.000 0.463 25 L N 2.408 123.647 121.223 0.026 0.000 2.281 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 25 L C -1.187 175.712 176.870 0.049 0.000 1.074 25 L CA -0.325 54.522 54.840 0.012 0.000 0.817 25 L CB 0.917 43.000 42.059 0.039 0.000 1.168 25 L HN 0.581 nan 8.230 nan 0.000 0.434 26 L N 5.656 126.870 121.223 -0.015 0.000 2.333 26 L HA 0.440 4.780 4.340 -0.000 0.000 0.280 26 L C -0.950 175.913 176.870 -0.013 0.000 1.004 26 L CA -0.476 54.384 54.840 0.034 0.000 0.820 26 L CB 1.388 43.446 42.059 -0.003 0.000 1.247 26 L HN 0.413 nan 8.230 nan 0.000 0.416 27 F N 1.987 121.948 119.950 0.018 0.000 2.410 27 F HA 0.301 4.828 4.527 -0.000 0.000 0.349 27 F C 0.475 176.307 175.800 0.053 0.000 1.117 27 F CA -0.525 57.510 58.000 0.058 0.000 1.104 27 F CB 1.327 40.371 39.000 0.075 0.000 1.122 27 F HN 0.419 nan 8.300 nan 0.000 0.483 28 E N 2.363 122.689 120.200 0.210 0.000 2.234 28 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 28 E C -1.224 175.519 176.600 0.238 0.000 0.877 28 E CA -1.066 55.429 56.400 0.157 0.000 0.758 28 E CB 1.526 31.258 29.700 0.054 0.000 1.170 28 E HN 0.572 nan 8.360 nan 0.000 0.415 29 C N 4.412 123.874 119.300 0.270 0.000 2.648 29 C HA 0.205 4.665 4.460 -0.000 0.000 0.415 29 C C 1.197 176.265 174.990 0.129 0.000 1.366 29 C CA -0.372 58.811 59.018 0.275 0.000 1.756 29 C CB -0.742 27.181 27.740 0.306 0.000 2.549 29 C HN 0.949 nan 8.230 nan 0.000 0.597 30 R N 3.548 124.067 120.500 0.032 0.000 2.466 30 R HA 0.137 4.477 4.340 -0.000 0.000 0.279 30 R C 1.172 177.445 176.300 -0.045 0.000 0.976 30 R CA 0.004 56.054 56.100 -0.084 0.000 1.081 30 R CB -0.358 29.765 30.300 -0.295 0.000 1.215 30 R HN 0.688 nan 8.270 nan 0.000 0.546 31 T N 0.283 114.852 114.554 0.024 0.000 2.953 31 T HA 0.019 4.369 4.350 -0.000 0.000 0.247 31 T C 1.533 176.251 174.700 0.030 0.000 1.029 31 T CA 1.083 63.199 62.100 0.027 0.000 1.144 31 T CB 0.087 68.988 68.868 0.054 0.000 0.870 31 T HN 0.574 nan 8.240 nan 0.000 0.446 32 C N 0.371 119.705 119.300 0.056 0.000 2.951 32 C HA 0.770 5.230 4.460 -0.000 0.000 0.079 32 C C 0.920 175.950 174.990 0.067 0.000 2.346 32 C CA 0.304 59.356 59.018 0.058 0.000 1.858 32 C CB 0.574 28.357 27.740 0.072 0.000 2.913 32 C HN 0.329 nan 8.230 nan 0.000 0.359 33 S N -1.138 114.621 115.700 0.099 0.000 2.924 33 S HA 0.243 4.713 4.470 -0.000 0.000 0.244 33 S C -0.760 173.917 174.600 0.129 0.000 0.842 33 S CA -0.191 58.061 58.200 0.087 0.000 1.086 33 S CB -0.863 62.367 63.200 0.050 0.000 1.295 33 S HN 0.767 nan 8.310 nan 0.000 0.500 34 Y N 2.011 122.342 120.300 0.052 0.000 2.326 34 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 34 Y C -0.479 175.468 175.900 0.078 0.000 1.240 34 Y CA -0.268 57.870 58.100 0.064 0.000 1.365 34 Y CB 0.872 39.377 38.460 0.076 0.000 1.289 34 Y HN 0.212 nan 8.280 nan 0.000 0.548 35 V N 5.072 124.482 119.914 -0.841 0.000 2.969 35 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 35 V C -1.187 174.466 176.094 -0.735 0.000 1.192 35 V CA -0.945 61.026 62.300 -0.548 0.000 0.962 35 V CB 2.010 33.699 31.823 -0.224 0.000 1.045 35 V HN 0.858 nan 8.190 nan 0.000 0.428 36 E N 1.683 121.684 120.200 -0.332 0.000 2.458 36 E HA 0.652 5.002 4.350 -0.000 0.000 0.278 36 E C -1.243 175.373 176.600 0.026 0.000 1.004 36 E CA -1.189 55.117 56.400 -0.156 0.000 0.823 36 E CB 2.044 31.712 29.700 -0.053 0.000 1.396 36 E HN 0.728 nan 8.360 nan 0.000 0.463 37 E N 0.488 120.718 120.200 0.049 0.000 2.280 37 E HA 0.620 4.970 4.350 -0.000 0.000 0.264 37 E C -0.700 175.982 176.600 0.135 0.000 1.064 37 E CA -1.189 55.266 56.400 0.092 0.000 0.900 37 E CB 1.219 30.951 29.700 0.055 0.000 1.123 37 E HN 0.571 nan 8.360 nan 0.000 0.418 38 A N 1.210 124.144 122.820 0.190 0.000 2.303 38 A HA 0.520 4.840 4.320 -0.000 0.000 0.317 38 A C 0.918 178.550 177.584 0.079 0.000 1.149 38 A CA -0.065 52.087 52.037 0.193 0.000 0.822 38 A CB 1.044 20.310 19.000 0.443 0.000 1.131 38 A HN 0.789 nan 8.150 nan 0.000 0.493 39 G N 0.755 109.558 108.800 0.006 0.000 2.454 39 G HA2 0.182 4.142 3.960 -0.000 0.000 0.214 39 G HA3 0.182 4.142 3.960 -0.000 0.000 0.214 39 G C 0.918 175.836 174.900 0.030 0.000 1.217 39 G CA 1.342 46.442 45.100 -0.001 0.000 0.799 39 G HN 1.315 nan 8.290 nan 0.000 0.538 40 S N -0.040 115.686 115.700 0.043 0.000 2.739 40 S HA 0.618 5.087 4.470 -0.000 0.000 0.306 40 S C -1.901 172.764 174.600 0.107 0.000 1.115 40 S CA -0.948 57.287 58.200 0.060 0.000 0.985 40 S CB 2.337 65.562 63.200 0.040 0.000 1.133 40 S HN 0.121 nan 8.310 nan 0.000 0.541 41 P HA 0.260 nan 4.420 nan 0.000 0.261 41 P C -0.188 177.173 177.300 0.101 0.000 1.268 41 P CA -0.065 63.091 63.100 0.093 0.000 0.833 41 P CB -0.033 31.703 31.700 0.061 0.000 1.231 42 L N 1.033 122.319 121.223 0.105 0.000 2.315 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.283 42 L C 1.096 178.065 176.870 0.165 0.000 1.089 42 L CA 0.171 55.076 54.840 0.108 0.000 0.833 42 L CB 0.873 42.977 42.059 0.075 0.000 1.170 42 L HN -0.303 nan 8.230 nan 0.000 0.442 43 V N 5.639 125.658 119.914 0.174 0.000 3.085 43 V HA 0.135 4.255 4.120 -0.000 0.000 0.245 43 V C -0.394 175.868 176.094 0.281 0.000 1.114 43 V CA 0.191 62.621 62.300 0.218 0.000 1.108 43 V CB -0.189 31.717 31.823 0.137 0.000 0.798 43 V HN 0.709 nan 8.190 nan 0.000 0.471 44 Y N 0.937 121.283 120.300 0.077 0.000 2.504 44 Y HA 0.734 5.284 4.550 -0.000 0.000 0.344 44 Y C -0.624 175.320 175.900 0.074 0.000 1.023 44 Y CA -2.003 56.143 58.100 0.075 0.000 1.020 44 Y CB 1.616 40.114 38.460 0.063 0.000 1.282 44 Y HN 0.169 nan 8.280 nan 0.000 0.454 45 R N 3.098 123.359 120.500 -0.400 0.000 2.533 45 R HA 0.353 4.693 4.340 -0.000 0.000 0.288 45 R C -1.173 174.803 176.300 -0.540 0.000 1.039 45 R CA -0.329 55.551 56.100 -0.367 0.000 0.909 45 R CB 0.742 30.962 30.300 -0.132 0.000 1.195 45 R HN 0.890 nan 8.270 nan 0.000 0.438 46 H N 2.695 121.436 119.070 -0.548 0.000 2.355 46 H HA 0.376 4.932 4.556 -0.000 0.000 0.312 46 H C -0.693 174.542 175.328 -0.155 0.000 1.051 46 H CA 1.480 57.306 56.048 -0.370 0.000 1.389 46 H CB 0.569 30.157 29.762 -0.289 0.000 1.455 46 H HN 0.748 nan 8.280 nan 0.000 0.575 47 E N 0.022 120.103 120.200 -0.198 0.000 4.220 47 E HA -0.164 4.186 4.350 -0.000 0.000 0.160 47 E C 0.212 176.675 176.600 -0.229 0.000 1.630 47 E CA 0.487 56.777 56.400 -0.183 0.000 0.960 47 E CB -1.060 28.538 29.700 -0.169 0.000 1.061 47 E HN 0.490 nan 8.360 nan 0.000 0.360 48 L N 1.665 122.858 121.223 -0.051 0.000 2.270 48 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 48 L C 1.353 178.214 176.870 -0.016 0.000 1.104 48 L CA 0.857 55.701 54.840 0.007 0.000 0.804 48 L CB 0.132 42.250 42.059 0.099 0.000 0.937 48 L HN 0.413 nan 8.230 nan 0.000 0.450 49 I N -0.034 120.522 120.570 -0.024 0.000 2.620 49 I HA 0.134 4.304 4.170 -0.000 0.000 0.280 49 I C -0.080 176.017 176.117 -0.033 0.000 1.143 49 I CA -0.250 61.039 61.300 -0.018 0.000 1.163 49 I CB 0.746 38.742 38.000 -0.007 0.000 1.461 49 I HN -0.049 nan 8.210 nan 0.000 0.530 50 T N 2.034 116.560 114.554 -0.046 0.000 2.813 50 T HA 0.096 4.446 4.350 -0.000 0.000 0.297 50 T C 0.894 175.579 174.700 -0.026 0.000 1.036 50 T CA 0.076 62.145 62.100 -0.050 0.000 1.044 50 T CB 1.339 70.168 68.868 -0.064 0.000 0.993 50 T HN 0.428 nan 8.240 nan 0.000 0.535 51 N N -0.383 118.304 118.700 -0.023 0.000 2.211 51 N HA 0.178 4.918 4.740 -0.000 0.000 0.216 51 N C 0.235 175.745 175.510 -0.001 0.000 1.240 51 N CA -0.261 52.786 53.050 -0.005 0.000 0.895 51 N CB 0.204 38.685 38.487 -0.010 0.000 1.102 51 N HN 0.747 nan 8.380 nan 0.000 0.498 52 I N -0.939 119.624 120.570 -0.012 0.000 2.556 52 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 52 I C 0.995 177.100 176.117 -0.020 0.000 1.114 52 I CA 0.818 62.113 61.300 -0.010 0.000 1.418 52 I CB 0.395 38.385 38.000 -0.015 0.000 1.394 52 I HN 0.263 nan 8.210 nan 0.000 0.552 53 G N 4.254 113.039 108.800 -0.025 0.000 2.352 53 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.204 53 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.204 53 G C 0.648 175.498 174.900 -0.083 0.000 1.004 53 G CA 0.260 45.331 45.100 -0.047 0.000 0.648 53 G HN 0.711 nan 8.290 nan 0.000 0.491 54 E N 0.402 120.542 120.200 -0.099 0.000 2.021 54 E HA -0.048 4.302 4.350 -0.000 0.000 0.200 54 E C 0.791 177.208 176.600 -0.306 0.000 1.015 54 E CA 1.384 57.627 56.400 -0.262 0.000 0.824 54 E CB -0.202 29.333 29.700 -0.275 0.000 0.762 54 E HN 0.344 nan 8.360 nan 0.000 0.454 55 T N 0.702 115.161 114.554 -0.159 0.000 2.761 55 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 55 T C -0.643 174.050 174.700 -0.011 0.000 0.934 55 T CA -0.003 62.093 62.100 -0.006 0.000 1.091 55 T CB 0.776 69.721 68.868 0.127 0.000 0.896 55 T HN 0.286 nan 8.240 nan 0.000 0.515 56 A N 2.340 125.135 122.820 -0.040 0.000 2.573 56 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 56 A C 0.677 178.160 177.584 -0.168 0.000 1.060 56 A CA -0.126 51.858 52.037 -0.088 0.000 0.736 56 A CB 0.524 19.462 19.000 -0.103 0.000 1.280 56 A HN 1.345 nan 8.150 nan 0.000 0.401 57 G N 0.082 108.808 108.800 -0.124 0.000 2.141 57 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.242 57 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.242 57 G C 0.244 175.072 174.900 -0.120 0.000 0.982 57 G CA 0.213 45.219 45.100 -0.156 0.000 0.662 57 G HN 1.879 nan 8.290 nan 0.000 0.527 58 V N 1.065 120.955 119.914 -0.040 0.000 2.276 58 V HA 0.539 4.659 4.120 -0.000 0.000 0.249 58 V C 0.768 176.874 176.094 0.021 0.000 1.160 58 V CA -0.515 61.807 62.300 0.036 0.000 1.042 58 V CB 0.831 32.721 31.823 0.111 0.000 1.224 58 V HN 0.270 nan 8.190 nan 0.000 0.496 59 V N 3.147 123.063 119.914 0.003 0.000 2.994 59 V HA 0.293 4.413 4.120 -0.000 0.000 0.318 59 V C 1.196 177.298 176.094 0.013 0.000 1.085 59 V CA -0.528 61.773 62.300 0.002 0.000 0.998 59 V CB 2.066 33.879 31.823 -0.017 0.000 1.063 59 V HN 0.649 nan 8.190 nan 0.000 0.447 60 Q N 0.952 120.760 119.800 0.013 0.000 2.152 60 Q HA -0.196 4.143 4.340 -0.000 0.000 0.206 60 Q C 1.411 177.421 176.000 0.016 0.000 0.985 60 Q CA 2.272 58.086 55.803 0.018 0.000 0.863 60 Q CB -0.091 28.655 28.738 0.014 0.000 0.904 60 Q HN 0.788 nan 8.270 nan 0.000 0.422 61 D N -0.669 119.734 120.400 0.006 0.000 2.349 61 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 61 D C 1.636 177.937 176.300 0.001 0.000 1.016 61 D CA 0.125 54.127 54.000 0.003 0.000 0.870 61 D CB 0.032 40.828 40.800 -0.005 0.000 0.917 61 D HN 0.343 nan 8.370 nan 0.000 0.524 62 I N 1.613 122.184 120.570 0.001 0.000 2.231 62 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 62 I C 2.112 178.232 176.117 0.006 0.000 1.076 62 I CA 1.725 63.023 61.300 -0.003 0.000 1.347 62 I CB -0.000 38.011 38.000 0.018 0.000 1.038 62 I HN 0.001 nan 8.210 nan 0.000 0.429 63 G N -0.922 107.890 108.800 0.021 0.000 2.559 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G C 1.518 176.424 174.900 0.010 0.000 1.126 63 G CA 0.779 45.893 45.100 0.024 0.000 0.778 63 G HN 0.592 nan 8.290 nan 0.000 0.543 64 S N -0.424 115.277 115.700 0.002 0.000 2.524 64 S HA 0.049 4.519 4.470 -0.000 0.000 0.216 64 S C 0.623 175.214 174.600 -0.015 0.000 0.987 64 S CA 0.112 58.310 58.200 -0.004 0.000 0.909 64 S CB 0.238 63.437 63.200 -0.003 0.000 0.781 64 S HN 0.213 nan 8.310 nan 0.000 0.521 65 D N 3.608 123.994 120.400 -0.024 0.000 2.336 65 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 65 D C -1.065 175.211 176.300 -0.040 0.000 1.213 65 D CA -2.198 51.779 54.000 -0.037 0.000 0.870 65 D CB 1.544 42.311 40.800 -0.054 0.000 1.076 65 D HN 0.099 nan 8.370 nan 0.000 0.483 66 P HA -0.117 nan 4.420 nan 0.000 0.225 66 P C 1.141 178.412 177.300 -0.049 0.000 1.156 66 P CA 0.865 63.944 63.100 -0.035 0.000 0.787 66 P CB -0.031 31.654 31.700 -0.026 0.000 0.802 67 T N -2.230 112.289 114.554 -0.059 0.000 2.962 67 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 67 T C 1.040 175.681 174.700 -0.098 0.000 1.088 67 T CA 0.249 62.307 62.100 -0.070 0.000 1.127 67 T CB -0.857 67.969 68.868 -0.070 0.000 0.883 67 T HN -0.015 nan 8.240 nan 0.000 0.493 68 L N 2.999 124.154 121.223 -0.113 0.000 2.397 68 L HA 0.386 4.726 4.340 -0.000 0.000 0.271 68 L C -1.694 175.046 176.870 -0.217 0.000 1.148 68 L CA -2.273 52.465 54.840 -0.171 0.000 0.825 68 L CB 0.435 42.412 42.059 -0.137 0.000 1.117 68 L HN 0.145 nan 8.230 nan 0.000 0.456 69 P HA 0.323 nan 4.420 nan 0.000 0.276 69 P C -1.277 175.807 177.300 -0.359 0.000 1.261 69 P CA -0.630 62.219 63.100 -0.419 0.000 0.800 69 P CB 0.972 32.250 31.700 -0.703 0.000 1.066 70 R N 0.016 120.498 120.500 -0.030 0.000 2.515 70 R HA 0.485 4.825 4.340 -0.000 0.000 0.291 70 R C -0.587 175.917 176.300 0.341 0.000 1.046 70 R CA -0.565 55.632 56.100 0.161 0.000 0.914 70 R CB 1.938 32.294 30.300 0.094 0.000 1.191 70 R HN 0.619 nan 8.270 nan 0.000 0.435 71 S N 0.401 116.381 115.700 0.467 0.000 2.566 71 S HA 0.341 4.811 4.470 -0.000 0.000 0.298 71 S C -0.630 174.131 174.600 0.268 0.000 1.083 71 S CA -1.036 57.374 58.200 0.351 0.000 0.978 71 S CB 1.853 65.265 63.200 0.353 0.000 1.073 71 S HN 0.574 nan 8.310 nan 0.000 0.491 72 D N 1.818 122.317 120.400 0.165 0.000 2.479 72 D HA 0.376 5.016 4.640 -0.000 0.000 0.218 72 D C 0.067 176.412 176.300 0.076 0.000 1.131 72 D CA -0.471 53.601 54.000 0.120 0.000 0.916 72 D CB 0.186 41.037 40.800 0.086 0.000 1.022 72 D HN 0.499 nan 8.370 nan 0.000 0.515 73 R N 1.129 121.678 120.500 0.083 0.000 3.018 73 R HA 0.491 4.831 4.340 -0.000 0.000 0.243 73 R C -0.301 176.014 176.300 0.025 0.000 1.315 73 R CA -0.964 55.143 56.100 0.012 0.000 1.039 73 R CB 1.624 31.865 30.300 -0.098 0.000 1.315 73 R HN 0.318 nan 8.270 nan 0.000 0.492 74 E N 1.083 121.248 120.200 -0.058 0.000 2.145 74 E HA 0.231 4.581 4.350 -0.000 0.000 0.270 74 E C -0.478 175.868 176.600 -0.423 0.000 0.906 74 E CA -0.691 55.642 56.400 -0.111 0.000 0.761 74 E CB 1.369 31.069 29.700 0.001 0.000 1.116 74 E HN 0.516 nan 8.360 nan 0.000 0.408 75 C N 2.023 120.947 119.300 -0.626 0.000 2.657 75 C HA 0.200 4.660 4.460 -0.000 0.000 0.404 75 C C -1.132 173.465 174.990 -0.655 0.000 1.291 75 C CA -1.483 56.801 59.018 -1.223 0.000 2.218 75 C CB 0.041 27.288 27.740 -0.823 0.000 2.687 75 C HN 0.629 nan 8.230 nan 0.000 0.634 76 P HA -0.118 nan 4.420 nan 0.000 0.220 76 P C 1.135 178.196 177.300 -0.398 0.000 1.144 76 P CA 1.651 64.556 63.100 -0.325 0.000 0.800 76 P CB 0.081 31.675 31.700 -0.177 0.000 0.772 77 K N -0.966 119.182 120.400 -0.419 0.000 2.183 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.218 77 K C 1.542 177.863 176.600 -0.464 0.000 1.025 77 K CA 1.225 57.268 56.287 -0.407 0.000 0.944 77 K CB -0.786 31.517 32.500 -0.329 0.000 0.936 77 K HN 0.155 nan 8.250 nan 0.000 0.460 78 C N 2.321 121.436 119.300 -0.308 0.000 2.305 78 C HA 0.298 4.758 4.460 -0.000 0.000 0.361 78 C C 0.321 175.233 174.990 -0.129 0.000 1.312 78 C CA -0.747 58.154 59.018 -0.196 0.000 1.705 78 C CB -2.141 25.550 27.740 -0.082 0.000 1.882 78 C HN 0.438 nan 8.230 nan 0.000 0.587 79 H N 1.729 120.742 119.070 -0.095 0.000 2.283 79 H HA -0.176 4.380 4.556 -0.000 0.000 0.333 79 H C 0.792 176.089 175.328 -0.052 0.000 0.954 79 H CA 1.673 57.668 56.048 -0.088 0.000 1.114 79 H CB -1.474 28.246 29.762 -0.069 0.000 1.510 79 H HN 0.908 nan 8.280 nan 0.000 0.377 80 S N -0.567 115.153 115.700 0.034 0.000 2.541 80 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 80 S C 0.967 175.608 174.600 0.067 0.000 1.196 80 S CA -1.088 57.143 58.200 0.052 0.000 1.062 80 S CB 2.234 65.463 63.200 0.048 0.000 1.009 80 S HN 0.340 nan 8.310 nan 0.000 0.502 81 R N 0.570 121.113 120.500 0.072 0.000 2.423 81 R HA 0.171 4.511 4.340 -0.000 0.000 0.248 81 R C -0.393 175.975 176.300 0.113 0.000 1.019 81 R CA 0.137 56.290 56.100 0.088 0.000 1.119 81 R CB -0.094 30.245 30.300 0.065 0.000 1.176 81 R HN 0.682 nan 8.270 nan 0.000 0.526 82 E N 1.566 121.840 120.200 0.123 0.000 2.070 82 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 82 E C -0.746 175.960 176.600 0.177 0.000 0.926 82 E CA -0.407 56.071 56.400 0.129 0.000 0.760 82 E CB 0.743 30.502 29.700 0.097 0.000 1.133 82 E HN 0.168 nan 8.360 nan 0.000 0.420 83 N N 1.458 120.289 118.700 0.219 0.000 2.265 83 N HA 0.407 5.147 4.740 -0.000 0.000 0.300 83 N C -1.438 174.210 175.510 0.231 0.000 1.148 83 N CA -0.631 52.584 53.050 0.275 0.000 0.772 83 N CB 2.673 41.415 38.487 0.425 0.000 1.434 83 N HN 0.113 nan 8.380 nan 0.000 0.481 84 V N 2.947 122.960 119.914 0.164 0.000 2.419 84 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 84 V C -1.091 174.992 176.094 -0.019 0.000 1.017 84 V CA -0.678 61.655 62.300 0.055 0.000 0.844 84 V CB 0.129 31.974 31.823 0.036 0.000 1.011 84 V HN 0.606 nan 8.190 nan 0.000 0.429 85 F N 6.489 126.301 119.950 -0.230 0.000 2.461 85 F HA 1.016 5.543 4.527 -0.000 0.000 0.332 85 F C -0.865 174.796 175.800 -0.231 0.000 1.073 85 F CA -1.385 56.261 58.000 -0.589 0.000 1.017 85 F CB 1.424 39.624 39.000 -1.333 0.000 1.301 85 F HN 0.458 nan 8.300 nan 0.000 0.492 86 F N -1.944 117.968 119.950 -0.063 0.000 2.704 86 F HA 0.400 4.927 4.527 -0.000 0.000 0.312 86 F C -1.111 174.750 175.800 0.102 0.000 1.108 86 F CA -1.469 56.497 58.000 -0.056 0.000 1.005 86 F CB 0.436 39.348 39.000 -0.146 0.000 1.277 86 F HN 0.740 nan 8.300 nan 0.000 0.445 87 Q N 1.052 121.068 119.800 0.360 0.000 2.651 87 Q HA 0.285 4.624 4.340 -0.000 0.000 0.224 87 Q C 0.403 176.598 176.000 0.325 0.000 1.094 87 Q CA -0.041 55.952 55.803 0.316 0.000 1.018 87 Q CB 0.641 29.498 28.738 0.199 0.000 1.292 87 Q HN 0.848 nan 8.270 nan 0.000 0.588 88 S N -0.115 115.718 115.700 0.223 0.000 2.550 88 S HA -0.104 4.366 4.470 -0.000 0.000 0.285 88 S C 0.587 175.181 174.600 -0.010 0.000 1.326 88 S CA 0.026 58.225 58.200 -0.002 0.000 1.037 88 S CB 0.446 63.691 63.200 0.075 0.000 0.838 88 S HN 0.484 nan 8.310 nan 0.000 0.519 89 Q N 1.503 121.244 119.800 -0.100 0.000 2.319 89 Q HA 0.175 4.515 4.340 -0.000 0.000 0.202 89 Q C -0.006 175.946 176.000 -0.080 0.000 0.896 89 Q CA 0.364 56.099 55.803 -0.113 0.000 0.942 89 Q CB 0.176 28.806 28.738 -0.180 0.000 1.083 89 Q HN 0.717 nan 8.270 nan 0.000 0.510 90 Q N 1.213 120.978 119.800 -0.058 0.000 2.297 90 Q HA 0.131 4.471 4.340 -0.000 0.000 0.267 90 Q C -0.018 175.971 176.000 -0.019 0.000 1.006 90 Q CA 0.124 55.906 55.803 -0.035 0.000 0.896 90 Q CB 0.703 29.430 28.738 -0.018 0.000 1.186 90 Q HN -0.217 nan 8.270 nan 0.000 0.392 91 R N 3.080 123.567 120.500 -0.021 0.000 4.017 91 R HA 0.248 4.588 4.340 -0.000 0.000 0.272 91 R C -0.197 176.101 176.300 -0.005 0.000 1.516 91 R CA -0.072 56.020 56.100 -0.013 0.000 1.519 91 R CB -0.290 29.998 30.300 -0.020 0.000 1.422 91 R HN 0.508 nan 8.270 nan 0.000 0.719 92 R N -0.007 120.495 120.500 0.002 0.000 2.875 92 R HA 0.314 4.654 4.340 -0.000 0.000 0.251 92 R C 0.744 177.051 176.300 0.011 0.000 1.123 92 R CA -0.632 55.472 56.100 0.006 0.000 1.064 92 R CB 1.298 31.602 30.300 0.007 0.000 1.205 92 R HN 0.032 nan 8.270 nan 0.000 0.503 93 K N 0.054 120.461 120.400 0.012 0.000 2.076 93 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 93 K C 0.810 177.421 176.600 0.017 0.000 1.051 93 K CA 1.528 57.823 56.287 0.014 0.000 0.949 93 K CB 0.143 32.651 32.500 0.013 0.000 0.726 93 K HN 0.600 nan 8.250 nan 0.000 0.443 94 D N 0.490 120.901 120.400 0.018 0.000 2.349 94 D HA -0.042 4.598 4.640 -0.000 0.000 0.224 94 D C 0.337 176.652 176.300 0.026 0.000 1.029 94 D CA 0.272 54.283 54.000 0.020 0.000 0.879 94 D CB -0.328 40.482 40.800 0.017 0.000 0.906 94 D HN -0.130 nan 8.370 nan 0.000 0.528 95 T N 1.399 115.971 114.554 0.029 0.000 2.906 95 T HA 0.150 4.500 4.350 -0.000 0.000 0.320 95 T C 0.615 175.346 174.700 0.052 0.000 1.088 95 T CA 0.002 62.127 62.100 0.043 0.000 1.120 95 T CB 0.807 69.701 68.868 0.043 0.000 1.000 95 T HN 0.289 nan 8.240 nan 0.000 0.550 96 S N 2.675 118.417 115.700 0.069 0.000 2.654 96 S HA 0.425 4.895 4.470 -0.000 0.000 0.283 96 S C 0.690 175.343 174.600 0.088 0.000 1.180 96 S CA -1.019 57.220 58.200 0.066 0.000 1.021 96 S CB 0.875 64.109 63.200 0.057 0.000 1.018 96 S HN 0.669 nan 8.310 nan 0.000 0.532 97 M N 1.915 121.555 119.600 0.067 0.000 2.752 97 M HA 0.158 4.638 4.480 -0.000 0.000 0.216 97 M C -0.612 175.732 176.300 0.073 0.000 1.261 97 M CA -0.181 55.164 55.300 0.074 0.000 1.020 97 M CB -0.395 32.236 32.600 0.051 0.000 1.686 97 M HN 0.453 nan 8.290 nan 0.000 0.447 98 V N 1.401 121.368 119.914 0.090 0.000 2.843 98 V HA 0.122 4.242 4.120 -0.000 0.000 0.305 98 V C 0.484 176.618 176.094 0.067 0.000 1.065 98 V CA -0.038 62.279 62.300 0.029 0.000 1.116 98 V CB 0.806 32.619 31.823 -0.016 0.000 0.968 98 V HN 0.355 nan 8.190 nan 0.000 0.487 99 L N 3.634 124.808 121.223 -0.081 0.000 2.352 99 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 99 L C -1.037 175.636 176.870 -0.330 0.000 1.034 99 L CA -0.417 54.352 54.840 -0.117 0.000 0.806 99 L CB 1.321 43.173 42.059 -0.346 0.000 1.244 99 L HN 0.455 nan 8.230 nan 0.000 0.447 100 F N 0.719 120.329 119.950 -0.567 0.000 2.612 100 F HA 0.440 4.967 4.527 -0.000 0.000 0.332 100 F C -0.349 174.888 175.800 -0.939 0.000 1.167 100 F CA -0.493 57.126 58.000 -0.635 0.000 0.970 100 F CB 1.147 39.690 39.000 -0.761 0.000 1.234 100 F HN 0.063 nan 8.300 nan 0.000 0.453 101 F N 2.012 121.563 119.950 -0.665 0.000 2.377 101 F HA 0.678 5.205 4.527 -0.000 0.000 0.328 101 F C 0.127 175.521 175.800 -0.676 0.000 1.094 101 F CA -1.216 56.328 58.000 -0.760 0.000 1.093 101 F CB 1.173 39.363 39.000 -1.350 0.000 1.214 101 F HN -0.010 nan 8.300 nan 0.000 0.518 102 V N 1.944 121.771 119.914 -0.145 0.000 2.398 102 V HA 0.118 4.238 4.120 -0.000 0.000 0.282 102 V C -0.682 175.509 176.094 0.161 0.000 1.014 102 V CA -1.082 61.227 62.300 0.015 0.000 0.838 102 V CB 1.392 33.261 31.823 0.077 0.000 1.018 102 V HN 0.984 nan 8.190 nan 0.000 0.432 103 C N 6.279 125.772 119.300 0.323 0.000 2.648 103 C HA 0.178 4.638 4.460 -0.000 0.000 0.406 103 C C 1.997 177.096 174.990 0.182 0.000 1.406 103 C CA -0.087 59.122 59.018 0.317 0.000 1.610 103 C CB -1.251 26.680 27.740 0.318 0.000 2.451 103 C HN 0.909 nan 8.230 nan 0.000 0.608 104 L N 4.812 126.123 121.223 0.147 0.000 2.083 104 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 104 L C 2.711 179.631 176.870 0.083 0.000 1.083 104 L CA 1.534 56.435 54.840 0.102 0.000 0.752 104 L CB -0.573 41.539 42.059 0.088 0.000 0.899 104 L HN 0.794 nan 8.230 nan 0.000 0.433 105 S N -0.317 115.432 115.700 0.082 0.000 2.345 105 S HA -0.181 4.289 4.470 -0.000 0.000 0.220 105 S C 1.875 176.505 174.600 0.051 0.000 1.031 105 S CA 1.571 59.805 58.200 0.057 0.000 0.996 105 S CB -0.260 62.969 63.200 0.048 0.000 0.882 105 S HN 0.728 nan 8.310 nan 0.000 0.445 106 C N 1.776 121.113 119.300 0.060 0.000 2.906 106 C HA 0.466 4.926 4.460 -0.000 0.000 0.274 106 C C 1.059 176.099 174.990 0.084 0.000 1.257 106 C CA -0.192 58.856 59.018 0.050 0.000 1.695 106 C CB -1.181 26.572 27.740 0.022 0.000 1.958 106 C HN 0.609 nan 8.230 nan 0.000 0.619 107 S N -0.441 115.323 115.700 0.107 0.000 3.641 107 S HA -0.297 4.173 4.470 -0.000 0.000 0.346 107 S C -0.270 174.424 174.600 0.155 0.000 1.074 107 S CA 1.384 59.652 58.200 0.114 0.000 1.026 107 S CB -3.055 60.193 63.200 0.080 0.000 0.908 107 S HN 1.138 nan 8.310 nan 0.000 0.479 108 H N 0.955 120.070 119.070 0.075 0.000 2.463 108 H HA 0.741 5.296 4.556 -0.000 0.000 0.332 108 H C 0.117 175.523 175.328 0.131 0.000 1.127 108 H CA -0.962 55.122 56.048 0.060 0.000 1.238 108 H CB 0.664 30.432 29.762 0.010 0.000 1.478 108 H HN 0.461 nan 8.280 nan 0.000 0.499 109 I N 6.233 126.456 120.570 -0.578 0.000 2.331 109 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 109 I C -0.848 174.729 176.117 -0.901 0.000 0.998 109 I CA -0.752 60.222 61.300 -0.542 0.000 1.267 109 I CB 0.437 38.219 38.000 -0.362 0.000 1.386 109 I HN 0.464 nan 8.210 nan 0.000 0.476 110 F N 1.994 121.562 119.950 -0.637 0.000 2.581 110 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 110 F C -0.370 175.368 175.800 -0.103 0.000 1.113 110 F CA -0.727 56.977 58.000 -0.494 0.000 0.935 110 F CB 1.235 40.057 39.000 -0.297 0.000 1.232 110 F HN 0.200 nan 8.300 nan 0.000 0.445 111 T N 0.736 115.364 114.554 0.124 0.000 2.927 111 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 111 T C 0.850 175.567 174.700 0.027 0.000 0.998 111 T CA -0.120 61.959 62.100 -0.035 0.000 1.019 111 T CB 1.523 70.282 68.868 -0.182 0.000 1.061 111 T HN 0.794 nan 8.240 nan 0.000 0.518 112 S N -0.273 115.417 115.700 -0.016 0.000 2.557 112 S HA 0.103 4.573 4.470 -0.000 0.000 0.223 112 S C 0.252 174.827 174.600 -0.042 0.000 0.969 112 S CA -0.446 57.763 58.200 0.014 0.000 0.927 112 S CB -0.084 63.179 63.200 0.106 0.000 0.806 112 S HN 0.620 nan 8.310 nan 0.000 0.489 113 D N 2.725 123.070 120.400 -0.091 0.000 2.342 113 D HA 0.087 4.727 4.640 -0.000 0.000 0.260 113 D C 0.026 176.298 176.300 -0.047 0.000 1.278 113 D CA 0.173 54.122 54.000 -0.086 0.000 0.910 113 D CB 0.492 41.209 40.800 -0.138 0.000 1.079 113 D HN 0.368 nan 8.370 nan 0.000 0.496 114 Q N 3.278 123.059 119.800 -0.032 0.000 2.600 114 Q HA 0.091 4.431 4.340 -0.000 0.000 0.276 114 Q C 0.238 176.225 176.000 -0.023 0.000 1.006 114 Q CA 0.354 56.145 55.803 -0.021 0.000 0.942 114 Q CB 0.319 29.046 28.738 -0.018 0.000 1.383 114 Q HN 0.356 nan 8.270 nan 0.000 0.414 115 K N -0.277 120.105 120.400 -0.031 0.000 2.652 115 K HA 0.075 4.395 4.320 -0.000 0.000 0.169 115 K C -0.648 175.922 176.600 -0.050 0.000 1.238 115 K CA -0.344 55.923 56.287 -0.033 0.000 1.147 115 K CB 0.657 33.138 32.500 -0.032 0.000 0.985 115 K HN 0.174 nan 8.250 nan 0.000 0.508 116 N N 2.994 121.661 118.700 -0.054 0.000 1.981 116 N HA -0.145 4.595 4.740 -0.000 0.000 0.289 116 N C 0.435 175.886 175.510 -0.098 0.000 1.371 116 N CA 0.941 53.937 53.050 -0.089 0.000 0.932 116 N CB 0.393 38.867 38.487 -0.023 0.000 1.309 116 N HN 0.309 nan 8.380 nan 0.000 0.487 117 K N 1.631 121.953 120.400 -0.130 0.000 2.242 117 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 117 K C 0.589 177.109 176.600 -0.135 0.000 1.050 117 K CA 0.277 56.503 56.287 -0.101 0.000 0.981 117 K CB 0.256 32.709 32.500 -0.079 0.000 0.795 117 K HN 0.482 nan 8.250 nan 0.000 0.477 118 R N 1.169 121.520 120.500 -0.249 0.000 2.543 118 R HA 0.105 4.445 4.340 -0.000 0.000 0.277 118 R C 0.120 176.273 176.300 -0.244 0.000 1.074 118 R CA 0.313 56.233 56.100 -0.300 0.000 1.076 118 R CB 0.453 30.452 30.300 -0.502 0.000 0.993 118 R HN -0.175 nan 8.270 nan 0.000 0.459 119 T N 1.372 115.884 114.554 -0.069 0.000 3.034 119 T HA 0.013 4.363 4.350 -0.000 0.000 0.248 119 T C 1.061 175.880 174.700 0.198 0.000 1.040 119 T CA 0.668 62.809 62.100 0.069 0.000 1.107 119 T CB 0.259 69.158 68.868 0.052 0.000 0.932 119 T HN 0.582 nan 8.240 nan 0.000 0.474 120 Q N -0.016 119.884 119.800 0.167 0.000 2.171 120 Q HA 0.334 4.674 4.340 -0.000 0.000 0.218 120 Q C -0.843 175.382 176.000 0.375 0.000 0.822 120 Q CA -0.481 55.478 55.803 0.260 0.000 0.987 120 Q CB 0.315 29.138 28.738 0.142 0.000 1.144 120 Q HN 0.303 nan 8.270 nan 0.000 0.494 121 F N 1.657 121.668 119.950 0.102 0.000 2.194 121 F HA -0.336 4.191 4.527 -0.000 0.000 0.197 121 F C 0.302 176.165 175.800 0.105 0.000 1.020 121 F CA 1.071 59.153 58.000 0.137 0.000 0.842 121 F CB -1.743 37.355 39.000 0.163 0.000 0.970 121 F HN 0.232 nan 8.300 nan 0.000 0.788 122 S N 0.000 115.799 115.700 0.165 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.259 58.200 0.099 0.000 1.107 122 S CB 0.000 63.261 63.200 0.102 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517