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 1ckt_1_A DATA FIRST_RESID 7 DATA SEQUENCE KPRGKMSSYA FFVQTCREEH KKKHPDASVN FSEFSKKCSE RWKTMSAKEK DATA SEQUENCE GKFEDMAKAD KARYEREMKT Y 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 7 K HA 0.000 nan 4.320 nan 0.000 0.000 7 K C 0.000 176.540 176.600 -0.101 0.000 0.000 7 K CA 0.000 56.246 56.287 -0.068 0.000 0.000 7 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 8 P HA 0.460 nan 4.420 nan 0.000 0.268 8 P C 0.635 177.946 177.300 0.018 0.000 1.204 8 P CA -0.180 62.859 63.100 -0.103 0.000 0.768 8 P CB 0.784 32.334 31.700 -0.249 0.000 0.842 9 R N 2.109 122.643 120.500 0.057 0.000 2.756 9 R HA 0.440 4.777 4.340 -0.005 0.000 0.264 9 R C 0.887 177.266 176.300 0.131 0.000 1.026 9 R CA 0.386 56.523 56.100 0.061 0.000 1.121 9 R CB -0.749 29.570 30.300 0.032 0.000 0.999 9 R HN 0.758 nan 8.270 nan 0.000 0.449 10 G N 1.053 109.851 108.800 -0.003 0.000 2.476 10 G HA2 0.424 4.381 3.960 -0.005 0.000 0.269 10 G HA3 0.424 4.381 3.960 -0.005 0.000 0.269 10 G C -0.364 174.410 174.900 -0.210 0.000 1.195 10 G CA -0.669 44.325 45.100 -0.178 0.000 0.843 10 G HN 0.786 nan 8.290 nan 0.000 0.545 11 K N -0.098 120.070 120.400 -0.386 0.000 2.455 11 K HA 0.076 4.393 4.320 -0.005 0.000 0.269 11 K C -0.096 176.416 176.600 -0.146 0.000 0.972 11 K CA 0.573 56.738 56.287 -0.203 0.000 0.938 11 K CB 0.522 32.900 32.500 -0.204 0.000 0.931 11 K HN 0.384 nan 8.250 nan 0.000 0.507 12 M N 2.073 121.616 119.600 -0.094 0.000 2.134 12 M HA 0.095 4.572 4.480 -0.005 0.000 0.310 12 M C -0.443 175.839 176.300 -0.031 0.000 0.966 12 M CA -0.336 54.825 55.300 -0.232 0.000 0.922 12 M CB 1.552 33.763 32.600 -0.648 0.000 1.537 12 M HN 0.791 nan 8.290 nan 0.000 0.424 13 S N 1.894 117.587 115.700 -0.011 0.000 2.598 13 S HA 0.130 4.597 4.470 -0.005 0.000 0.256 13 S C 1.199 175.956 174.600 0.263 0.000 1.350 13 S CA -0.025 58.249 58.200 0.123 0.000 0.984 13 S CB 0.748 63.998 63.200 0.082 0.000 0.930 13 S HN 0.821 nan 8.310 nan 0.000 0.577 14 S N -0.048 115.837 115.700 0.308 0.000 2.382 14 S HA -0.204 4.263 4.470 -0.005 0.000 0.228 14 S C 1.633 176.319 174.600 0.144 0.000 1.027 14 S CA 1.158 59.592 58.200 0.390 0.000 0.991 14 S CB -1.117 62.352 63.200 0.448 0.000 0.823 14 S HN 0.790 nan 8.310 nan 0.000 0.469 15 Y N 2.760 122.948 120.300 -0.187 0.000 2.242 15 Y HA 0.119 4.666 4.550 -0.004 0.000 0.291 15 Y C 2.632 178.341 175.900 -0.318 0.000 1.137 15 Y CA 0.561 58.327 58.100 -0.557 0.000 1.181 15 Y CB -0.964 37.173 38.460 -0.538 0.000 0.989 15 Y HN 0.319 nan 8.280 nan 0.000 0.527 16 A N -0.356 122.313 122.820 -0.253 0.000 1.902 16 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 16 A C 2.054 179.420 177.584 -0.363 0.000 1.181 16 A CA 1.721 53.551 52.037 -0.345 0.000 0.623 16 A CB -1.398 17.421 19.000 -0.301 0.000 0.818 16 A HN 0.469 nan 8.150 nan 0.000 0.443 17 F N -1.255 118.615 119.950 -0.133 0.000 2.134 17 F HA -0.098 4.425 4.527 -0.006 0.000 0.299 17 F C 2.010 177.706 175.800 -0.173 0.000 1.097 17 F CA 1.480 59.464 58.000 -0.027 0.000 1.264 17 F CB -0.736 38.379 39.000 0.192 0.000 1.001 17 F HN 0.381 nan 8.300 nan 0.000 0.479 18 F N 0.192 119.843 119.950 -0.498 0.000 2.171 18 F HA -0.170 4.354 4.527 -0.004 0.000 0.300 18 F C 2.060 177.482 175.800 -0.631 0.000 1.090 18 F CA 1.258 58.622 58.000 -1.059 0.000 1.293 18 F CB -0.754 37.399 39.000 -1.411 0.000 1.013 18 F HN -0.213 nan 8.300 nan 0.000 0.486 19 V N 0.411 119.766 119.914 -0.931 0.000 2.548 19 V HA -0.244 3.873 4.120 -0.005 0.000 0.249 19 V C 2.387 178.272 176.094 -0.348 0.000 1.055 19 V CA 1.948 63.796 62.300 -0.754 0.000 1.065 19 V CB -0.658 30.775 31.823 -0.650 0.000 0.681 19 V HN 0.463 nan 8.190 nan 0.000 0.462 20 Q N -0.104 119.530 119.800 -0.278 0.000 2.046 20 Q HA -0.187 4.150 4.340 -0.005 0.000 0.200 20 Q C 2.256 178.216 176.000 -0.066 0.000 0.975 20 Q CA 2.166 57.891 55.803 -0.130 0.000 0.836 20 Q CB -0.110 28.575 28.738 -0.088 0.000 0.896 20 Q HN 0.625 nan 8.270 nan 0.000 0.428 21 T N -0.169 114.351 114.554 -0.056 0.000 2.821 21 T HA -0.143 4.204 4.350 -0.005 0.000 0.267 21 T C 1.902 176.583 174.700 -0.032 0.000 1.046 21 T CA 1.168 63.295 62.100 0.046 0.000 1.139 21 T CB -0.370 68.659 68.868 0.269 0.000 0.871 21 T HN 0.391 nan 8.240 nan 0.000 0.454 22 C N 1.153 120.304 119.300 -0.247 0.000 2.435 22 C HA 0.060 4.517 4.460 -0.005 0.000 0.279 22 C C 2.858 177.927 174.990 0.131 0.000 1.321 22 C CA 0.442 59.348 59.018 -0.186 0.000 1.752 22 C CB -0.801 26.594 27.740 -0.574 0.000 1.959 22 C HN 0.447 nan 8.230 nan 0.000 0.500 23 R N 1.507 122.108 120.500 0.168 0.000 2.153 23 R HA -0.019 4.318 4.340 -0.005 0.000 0.218 23 R C 1.789 178.130 176.300 0.069 0.000 1.072 23 R CA 1.466 57.640 56.100 0.124 0.000 0.990 23 R CB -0.530 29.689 30.300 -0.135 0.000 0.889 23 R HN 0.575 nan 8.270 nan 0.000 0.452 24 E N -0.063 120.167 120.200 0.049 0.000 2.046 24 E HA -0.158 4.189 4.350 -0.005 0.000 0.190 24 E C 1.686 178.323 176.600 0.061 0.000 0.982 24 E CA 1.234 57.659 56.400 0.042 0.000 0.800 24 E CB -0.079 29.648 29.700 0.045 0.000 0.756 24 E HN 0.454 nan 8.360 nan 0.000 0.449 25 E N -0.047 120.206 120.200 0.089 0.000 2.150 25 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 25 E C 1.937 178.605 176.600 0.112 0.000 0.985 25 E CA 0.988 57.446 56.400 0.096 0.000 0.814 25 E CB 0.046 29.812 29.700 0.111 0.000 0.752 25 E HN 0.264 nan 8.360 nan 0.000 0.466 26 H N 0.265 119.374 119.070 0.066 0.000 2.436 26 H HA 0.048 4.601 4.556 -0.005 0.000 0.294 26 H C 2.013 177.366 175.328 0.042 0.000 1.048 26 H CA 1.562 57.658 56.048 0.080 0.000 1.353 26 H CB 0.211 30.075 29.762 0.169 0.000 1.414 26 H HN -0.063 nan 8.280 nan 0.000 0.536 27 K N 0.511 120.882 120.400 -0.049 0.000 2.031 27 K HA -0.130 4.187 4.320 -0.005 0.000 0.205 27 K C 2.537 179.073 176.600 -0.107 0.000 1.049 27 K CA 1.561 57.784 56.287 -0.107 0.000 0.939 27 K CB -0.177 32.309 32.500 -0.023 0.000 0.717 27 K HN 0.306 nan 8.250 nan 0.000 0.438 28 K N 1.118 121.487 120.400 -0.052 0.000 2.152 28 K HA -0.163 4.154 4.320 -0.005 0.000 0.206 28 K C 1.960 178.528 176.600 -0.053 0.000 1.048 28 K CA 2.168 58.433 56.287 -0.037 0.000 0.933 28 K CB -0.824 31.671 32.500 -0.008 0.000 0.721 28 K HN 0.459 nan 8.250 nan 0.000 0.447 29 K N -2.272 118.082 120.400 -0.076 0.000 2.379 29 K HA 0.169 4.486 4.320 -0.005 0.000 0.194 29 K C 0.969 177.499 176.600 -0.117 0.000 1.031 29 K CA 0.880 57.124 56.287 -0.072 0.000 1.037 29 K CB -1.047 31.429 32.500 -0.040 0.000 0.824 29 K HN 1.140 nan 8.250 nan 0.000 0.516 30 H N -0.015 118.932 119.070 -0.205 0.000 2.562 30 H HA 0.568 5.121 4.556 -0.005 0.000 0.230 30 H C -2.747 172.466 175.328 -0.191 0.000 1.415 30 H CA -1.339 54.577 56.048 -0.220 0.000 1.454 30 H CB 0.738 30.290 29.762 -0.350 0.000 1.716 30 H HN 0.242 nan 8.280 nan 0.000 0.538 31 P HA 0.118 nan 4.420 nan 0.000 0.251 31 P C 1.150 178.417 177.300 -0.056 0.000 1.251 31 P CA 1.662 64.717 63.100 -0.075 0.000 0.763 31 P CB -0.072 31.597 31.700 -0.052 0.000 1.067 32 D N -0.742 119.625 120.400 -0.056 0.000 2.367 32 D HA 0.323 4.960 4.640 -0.005 0.000 0.207 32 D C 0.965 177.256 176.300 -0.015 0.000 1.034 32 D CA 0.208 54.190 54.000 -0.031 0.000 0.861 32 D CB -0.454 40.332 40.800 -0.024 0.000 0.943 32 D HN 0.227 nan 8.370 nan 0.000 0.515 33 A N -0.366 122.446 122.820 -0.013 0.000 2.570 33 A HA 0.344 4.661 4.320 -0.005 0.000 0.274 33 A C 2.038 179.644 177.584 0.036 0.000 0.943 33 A CA 1.193 53.263 52.037 0.055 0.000 0.983 33 A CB -0.970 18.076 19.000 0.076 0.000 0.802 33 A HN 0.936 nan 8.150 nan 0.000 0.456 34 S N 2.157 117.890 115.700 0.054 0.000 2.325 34 S HA 0.348 4.815 4.470 -0.005 0.000 0.214 34 S C 0.905 175.497 174.600 -0.012 0.000 1.031 34 S CA 1.120 59.328 58.200 0.013 0.000 0.972 34 S CB -0.604 62.610 63.200 0.023 0.000 0.908 34 S HN 2.149 nan 8.310 nan 0.000 0.453 35 V N 2.473 122.394 119.914 0.012 0.000 3.559 35 V HA -0.144 3.973 4.120 -0.005 0.000 0.476 35 V C -0.443 175.634 176.094 -0.029 0.000 0.682 35 V CA 0.410 62.687 62.300 -0.037 0.000 1.988 35 V CB -1.812 29.919 31.823 -0.154 0.000 2.423 35 V HN 0.894 nan 8.190 nan 0.000 0.500 36 N N 5.148 123.877 118.700 0.048 0.000 2.424 36 N HA 0.316 5.052 4.740 -0.005 0.000 0.271 36 N C 0.954 176.587 175.510 0.205 0.000 0.985 36 N CA -0.764 52.327 53.050 0.069 0.000 0.921 36 N CB 0.902 39.428 38.487 0.065 0.000 1.149 36 N HN 0.355 nan 8.380 nan 0.000 0.492 37 F N 2.368 122.330 119.950 0.020 0.000 2.053 37 F HA -0.287 4.237 4.527 -0.004 0.000 0.295 37 F C 2.691 178.529 175.800 0.064 0.000 1.102 37 F CA 1.511 59.531 58.000 0.034 0.000 1.225 37 F CB -1.131 37.876 39.000 0.011 0.000 0.961 37 F HN 0.534 nan 8.300 nan 0.000 0.495 38 S N -0.687 115.166 115.700 0.254 0.000 2.368 38 S HA -0.180 4.286 4.470 -0.005 0.000 0.224 38 S C 1.916 176.580 174.600 0.106 0.000 1.029 38 S CA 1.345 59.624 58.200 0.132 0.000 0.988 38 S CB -0.373 62.888 63.200 0.102 0.000 0.838 38 S HN 0.645 nan 8.310 nan 0.000 0.462 39 E N -0.953 119.317 120.200 0.117 0.000 2.299 39 E HA -0.057 4.290 4.350 -0.005 0.000 0.193 39 E C 1.767 178.419 176.600 0.087 0.000 0.998 39 E CA 0.551 57.000 56.400 0.082 0.000 0.851 39 E CB -0.440 29.301 29.700 0.068 0.000 0.795 39 E HN 0.615 nan 8.360 nan 0.000 0.492 40 F N 1.610 121.558 119.950 -0.003 0.000 2.234 40 F HA -0.004 4.521 4.527 -0.003 0.000 0.296 40 F C 2.465 178.243 175.800 -0.037 0.000 1.089 40 F CA 1.222 59.191 58.000 -0.052 0.000 1.343 40 F CB -0.058 38.905 39.000 -0.062 0.000 1.040 40 F HN 0.090 nan 8.300 nan 0.000 0.498 41 S N 0.210 115.961 115.700 0.086 0.000 2.348 41 S HA -0.205 4.261 4.470 -0.005 0.000 0.221 41 S C 2.143 176.736 174.600 -0.012 0.000 1.033 41 S CA 1.630 59.845 58.200 0.026 0.000 1.010 41 S CB -0.337 62.891 63.200 0.046 0.000 0.891 41 S HN 0.419 nan 8.310 nan 0.000 0.442 42 K N 1.385 121.784 120.400 -0.002 0.000 2.001 42 K HA -0.168 4.149 4.320 -0.005 0.000 0.214 42 K C 2.339 178.926 176.600 -0.022 0.000 1.050 42 K CA 1.904 58.191 56.287 -0.001 0.000 0.934 42 K CB -0.291 32.213 32.500 0.006 0.000 0.718 42 K HN 0.580 nan 8.250 nan 0.000 0.443 43 K N 0.535 120.886 120.400 -0.081 0.000 2.283 43 K HA -0.086 4.231 4.320 -0.005 0.000 0.202 43 K C 2.020 178.555 176.600 -0.109 0.000 1.048 43 K CA 1.424 57.654 56.287 -0.096 0.000 0.948 43 K CB -0.312 32.117 32.500 -0.118 0.000 0.742 43 K HN 0.134 nan 8.250 nan 0.000 0.458 44 C N 1.851 121.026 119.300 -0.209 0.000 2.466 44 C HA -0.018 4.439 4.460 -0.005 0.000 0.278 44 C C 3.107 178.280 174.990 0.305 0.000 1.288 44 C CA 1.288 60.245 59.018 -0.102 0.000 1.722 44 C CB -0.614 26.908 27.740 -0.363 0.000 2.017 44 C HN 0.762 nan 8.230 nan 0.000 0.488 45 S N 0.278 116.121 115.700 0.239 0.000 2.489 45 S HA -0.043 4.424 4.470 -0.005 0.000 0.228 45 S C 1.372 176.090 174.600 0.197 0.000 0.995 45 S CA 0.991 59.362 58.200 0.286 0.000 0.934 45 S CB -0.516 62.764 63.200 0.134 0.000 0.771 45 S HN 0.700 nan 8.310 nan 0.000 0.522 46 E N 1.062 121.337 120.200 0.126 0.000 2.216 46 E HA 0.032 4.379 4.350 -0.005 0.000 0.192 46 E C 2.224 178.884 176.600 0.101 0.000 0.988 46 E CA 0.470 56.919 56.400 0.081 0.000 0.834 46 E CB -0.042 29.683 29.700 0.042 0.000 0.772 46 E HN 0.584 nan 8.360 nan 0.000 0.479 47 R N 0.190 120.788 120.500 0.164 0.000 2.100 47 R HA -0.081 4.256 4.340 -0.005 0.000 0.220 47 R C 2.024 178.426 176.300 0.170 0.000 1.091 47 R CA 0.744 56.958 56.100 0.189 0.000 0.986 47 R CB -0.228 30.246 30.300 0.289 0.000 0.888 47 R HN 0.338 nan 8.270 nan 0.000 0.444 48 W N 2.057 123.316 121.300 -0.069 0.000 2.392 48 W HA -0.172 4.485 4.660 -0.004 0.000 0.279 48 W C 1.021 177.433 176.519 -0.178 0.000 1.225 48 W CA 1.066 58.230 57.345 -0.301 0.000 1.233 48 W CB 0.165 29.537 29.460 -0.147 0.000 1.122 48 W HN 0.124 nan 8.180 nan 0.000 0.561 49 K N -0.518 119.865 120.400 -0.028 0.000 2.062 49 K HA -0.130 4.187 4.320 -0.005 0.000 0.205 49 K C 1.926 178.438 176.600 -0.146 0.000 1.051 49 K CA 1.964 58.181 56.287 -0.117 0.000 0.941 49 K CB -0.555 31.926 32.500 -0.031 0.000 0.719 49 K HN 0.054 nan 8.250 nan 0.000 0.440 50 T N -0.950 113.552 114.554 -0.087 0.000 3.252 50 T HA 0.147 4.494 4.350 -0.005 0.000 0.250 50 T C 0.631 175.265 174.700 -0.109 0.000 1.123 50 T CA 0.014 62.069 62.100 -0.075 0.000 1.006 50 T CB -0.146 68.709 68.868 -0.021 0.000 0.992 50 T HN -0.061 nan 8.240 nan 0.000 0.547 51 M N 2.206 121.680 119.600 -0.210 0.000 2.409 51 M HA 0.453 4.930 4.480 -0.005 0.000 0.329 51 M C 0.009 176.142 176.300 -0.278 0.000 1.180 51 M CA -0.754 54.400 55.300 -0.244 0.000 1.053 51 M CB 1.953 34.332 32.600 -0.369 0.000 1.586 51 M HN 0.200 nan 8.290 nan 0.000 0.461 52 S N 0.898 116.483 115.700 -0.193 0.000 2.654 52 S HA 0.542 5.009 4.470 -0.005 0.000 0.283 52 S C 0.997 175.493 174.600 -0.173 0.000 1.180 52 S CA -0.550 57.550 58.200 -0.165 0.000 1.021 52 S CB 1.452 64.594 63.200 -0.098 0.000 1.018 52 S HN 0.794 nan 8.310 nan 0.000 0.532 53 A N 0.658 123.390 122.820 -0.146 0.000 2.117 53 A HA -0.196 4.121 4.320 -0.005 0.000 0.224 53 A C 1.745 179.282 177.584 -0.078 0.000 1.167 53 A CA 1.970 53.936 52.037 -0.118 0.000 0.664 53 A CB -0.584 18.366 19.000 -0.082 0.000 0.811 53 A HN 0.648 nan 8.150 nan 0.000 0.470 54 K N -1.388 118.974 120.400 -0.064 0.000 2.402 54 K HA 0.238 4.554 4.320 -0.005 0.000 0.203 54 K C 1.409 177.996 176.600 -0.022 0.000 1.077 54 K CA 0.362 56.628 56.287 -0.035 0.000 1.051 54 K CB 0.340 32.823 32.500 -0.029 0.000 0.907 54 K HN 0.574 nan 8.250 nan 0.000 0.554 55 E N 0.309 120.490 120.200 -0.032 0.000 2.216 55 E HA -0.062 4.285 4.350 -0.005 0.000 0.192 55 E C 1.102 177.756 176.600 0.090 0.000 0.988 55 E CA 0.819 57.227 56.400 0.014 0.000 0.834 55 E CB 0.245 29.941 29.700 -0.008 0.000 0.772 55 E HN 0.154 nan 8.360 nan 0.000 0.479 56 K N -0.061 120.349 120.400 0.018 0.000 2.186 56 K HA -0.006 4.311 4.320 -0.005 0.000 0.202 56 K C 2.183 178.927 176.600 0.241 0.000 1.052 56 K CA 0.657 57.023 56.287 0.132 0.000 0.965 56 K CB -0.035 32.346 32.500 -0.200 0.000 0.746 56 K HN 0.088 nan 8.250 nan 0.000 0.457 57 G N 2.739 111.587 108.800 0.080 0.000 2.547 57 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.221 57 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.221 57 G C 1.386 176.289 174.900 0.005 0.000 1.140 57 G CA 1.305 46.433 45.100 0.046 0.000 0.760 57 G HN 0.304 nan 8.290 nan 0.000 0.583 58 K N -0.433 119.911 120.400 -0.094 0.000 2.160 58 K HA -0.112 4.205 4.320 -0.005 0.000 0.206 58 K C 1.929 178.293 176.600 -0.394 0.000 1.047 58 K CA 1.392 57.493 56.287 -0.310 0.000 0.930 58 K CB -0.270 31.920 32.500 -0.516 0.000 0.720 58 K HN 0.394 nan 8.250 nan 0.000 0.450 59 F N 0.676 120.700 119.950 0.123 0.000 2.530 59 F HA 0.157 4.681 4.527 -0.006 0.000 0.292 59 F C 1.888 177.758 175.800 0.118 0.000 1.109 59 F CA 0.297 58.385 58.000 0.148 0.000 1.450 59 F CB 0.117 39.322 39.000 0.341 0.000 1.114 59 F HN 0.024 nan 8.300 nan 0.000 0.560 60 E N 0.265 120.635 120.200 0.283 0.000 2.208 60 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 60 E C 1.482 178.134 176.600 0.086 0.000 0.988 60 E CA 0.981 57.503 56.400 0.204 0.000 0.828 60 E CB -0.063 29.740 29.700 0.172 0.000 0.763 60 E HN 0.209 nan 8.360 nan 0.000 0.478 61 D N 0.305 120.715 120.400 0.017 0.000 2.097 61 D HA -0.128 4.509 4.640 -0.005 0.000 0.197 61 D C 1.859 178.088 176.300 -0.119 0.000 0.984 61 D CA 1.118 55.090 54.000 -0.046 0.000 0.826 61 D CB -0.075 40.679 40.800 -0.076 0.000 0.973 61 D HN 0.210 nan 8.370 nan 0.000 0.460 62 M N 0.332 119.782 119.600 -0.249 0.000 2.213 62 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 62 M C 2.232 178.189 176.300 -0.572 0.000 1.062 62 M CA 1.268 56.201 55.300 -0.612 0.000 1.105 62 M CB -0.174 31.742 32.600 -1.139 0.000 1.385 62 M HN -0.045 nan 8.290 nan 0.000 0.417 63 A N 1.050 123.793 122.820 -0.129 0.000 1.897 63 A HA -0.070 4.247 4.320 -0.005 0.000 0.215 63 A C 2.462 180.137 177.584 0.152 0.000 1.181 63 A CA 2.070 54.254 52.037 0.245 0.000 0.620 63 A CB -0.872 18.313 19.000 0.309 0.000 0.821 63 A HN 0.444 nan 8.150 nan 0.000 0.443 64 K N -0.300 120.144 120.400 0.074 0.000 2.147 64 K HA 0.217 4.534 4.320 -0.005 0.000 0.205 64 K C 2.259 178.891 176.600 0.054 0.000 1.049 64 K CA 1.822 58.147 56.287 0.062 0.000 0.936 64 K CB -1.218 31.305 32.500 0.038 0.000 0.722 64 K HN 0.806 nan 8.250 nan 0.000 0.446 65 A N 1.181 124.015 122.820 0.024 0.000 1.872 65 A HA -0.092 4.225 4.320 -0.005 0.000 0.214 65 A C 2.168 179.802 177.584 0.083 0.000 1.187 65 A CA 1.878 53.929 52.037 0.024 0.000 0.614 65 A CB -0.486 18.493 19.000 -0.035 0.000 0.826 65 A HN 0.627 nan 8.150 nan 0.000 0.442 66 D N -1.030 119.456 120.400 0.144 0.000 2.312 66 D HA -0.092 4.545 4.640 -0.005 0.000 0.211 66 D C 1.865 178.278 176.300 0.187 0.000 0.964 66 D CA 1.122 55.257 54.000 0.226 0.000 0.877 66 D CB 0.006 41.066 40.800 0.433 0.000 0.924 66 D HN 0.502 nan 8.370 nan 0.000 0.515 67 K N -0.200 120.293 120.400 0.155 0.000 2.062 67 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 67 K C 1.969 178.659 176.600 0.151 0.000 1.051 67 K CA 1.004 57.374 56.287 0.138 0.000 0.941 67 K CB -0.066 32.497 32.500 0.105 0.000 0.719 67 K HN 0.104 nan 8.250 nan 0.000 0.440 68 A N 1.725 124.612 122.820 0.113 0.000 1.969 68 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 68 A C 2.134 179.774 177.584 0.093 0.000 1.169 68 A CA 1.081 53.171 52.037 0.090 0.000 0.635 68 A CB -0.504 18.534 19.000 0.062 0.000 0.810 68 A HN 0.300 nan 8.150 nan 0.000 0.445 69 R N -1.739 118.829 120.500 0.112 0.000 2.073 69 R HA -0.185 4.152 4.340 -0.005 0.000 0.234 69 R C 2.023 178.390 176.300 0.111 0.000 1.134 69 R CA 1.948 58.110 56.100 0.103 0.000 0.952 69 R CB -0.551 29.822 30.300 0.120 0.000 0.850 69 R HN 0.593 nan 8.270 nan 0.000 0.433 70 Y N 1.946 122.262 120.300 0.028 0.000 2.128 70 Y HA -0.225 4.322 4.550 -0.006 0.000 0.284 70 Y C 1.928 177.832 175.900 0.006 0.000 1.154 70 Y CA 2.233 60.338 58.100 0.008 0.000 1.149 70 Y CB -0.180 38.284 38.460 0.007 0.000 0.976 70 Y HN 0.198 nan 8.280 nan 0.000 0.505 71 E N -0.457 119.772 120.200 0.048 0.000 2.077 71 E HA -0.242 4.104 4.350 -0.005 0.000 0.193 71 E C 2.379 178.939 176.600 -0.067 0.000 0.989 71 E CA 1.013 57.399 56.400 -0.024 0.000 0.800 71 E CB -0.248 29.490 29.700 0.064 0.000 0.746 71 E HN 0.282 nan 8.360 nan 0.000 0.452 72 R N 1.094 121.578 120.500 -0.027 0.000 2.096 72 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 72 R C 1.715 177.987 176.300 -0.046 0.000 1.127 72 R CA 1.309 57.396 56.100 -0.021 0.000 0.968 72 R CB 0.034 30.337 30.300 0.005 0.000 0.861 72 R HN 0.302 nan 8.270 nan 0.000 0.440 73 E N -0.614 119.534 120.200 -0.087 0.000 2.170 73 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 73 E C 1.828 178.345 176.600 -0.139 0.000 0.981 73 E CA 0.504 56.847 56.400 -0.096 0.000 0.830 73 E CB 0.006 29.642 29.700 -0.107 0.000 0.775 73 E HN 0.079 nan 8.360 nan 0.000 0.470 74 M N 1.089 120.532 119.600 -0.261 0.000 2.213 74 M HA -0.099 4.378 4.480 -0.005 0.000 0.263 74 M C 1.362 177.626 176.300 -0.059 0.000 1.062 74 M CA 1.463 56.604 55.300 -0.265 0.000 1.105 74 M CB -0.067 32.261 32.600 -0.453 0.000 1.385 74 M HN -0.161 nan 8.290 nan 0.000 0.417 75 K N -1.483 118.889 120.400 -0.047 0.000 2.551 75 K HA 0.051 4.368 4.320 -0.005 0.000 0.192 75 K C 0.818 177.424 176.600 0.011 0.000 1.027 75 K CA 0.650 56.933 56.287 -0.007 0.000 1.059 75 K CB -0.017 32.477 32.500 -0.009 0.000 0.831 75 K HN 0.228 nan 8.250 nan 0.000 0.508 76 T N -0.761 113.810 114.554 0.028 0.000 3.041 76 T HA 0.039 4.386 4.350 -0.005 0.000 0.276 76 T C -0.573 174.176 174.700 0.081 0.000 0.948 76 T CA -0.362 61.760 62.100 0.036 0.000 0.885 76 T CB 0.116 68.999 68.868 0.025 0.000 1.175 76 T HN 0.233 nan 8.240 nan 0.000 0.529 77 Y N 0.000 120.266 120.300 -0.057 0.000 0.000 77 Y HA 0.000 4.547 4.550 -0.005 0.000 0.000 77 Y CA 0.000 58.072 58.100 -0.046 0.000 0.000 77 Y CB 0.000 38.425 38.460 -0.058 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000