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 3fr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.093 174.990 0.171 0.000 1.270 1 C CA 0.000 59.106 59.018 0.148 0.000 1.963 1 C CB 0.000 27.824 27.740 0.141 0.000 2.134 2 D N 2.619 123.150 120.400 0.217 0.000 2.345 2 D HA 0.114 4.719 4.640 -0.058 0.000 0.290 2 D C 1.685 178.096 176.300 0.184 0.000 1.107 2 D CA 0.655 54.759 54.000 0.174 0.000 0.836 2 D CB 0.177 41.030 40.800 0.088 0.000 1.406 2 D HN 0.874 nan 8.370 nan 0.000 0.532 3 A N 0.531 123.432 122.820 0.136 0.000 2.234 3 A HA -0.051 4.234 4.320 -0.058 0.000 0.216 3 A C 1.350 178.913 177.584 -0.035 0.000 1.167 3 A CA 0.760 52.799 52.037 0.003 0.000 0.698 3 A CB -0.926 18.000 19.000 -0.123 0.000 0.779 3 A HN 0.115 nan 8.150 nan 0.000 0.475 4 F N -0.924 119.102 119.950 0.126 0.000 2.754 4 F HA 0.143 4.627 4.527 -0.072 0.000 0.297 4 F C 0.882 176.880 175.800 0.329 0.000 1.122 4 F CA -0.072 58.019 58.000 0.152 0.000 1.400 4 F CB 0.143 39.168 39.000 0.042 0.000 1.117 4 F HN -0.146 nan 8.300 nan 0.000 0.587 5 V N 0.816 120.964 119.914 0.389 0.000 2.655 5 V HA 0.489 4.574 4.120 -0.058 0.000 0.300 5 V C 0.694 176.923 176.094 0.225 0.000 1.044 5 V CA 0.612 63.073 62.300 0.269 0.000 1.095 5 V CB 0.116 32.021 31.823 0.137 0.000 0.952 5 V HN 0.473 nan 8.190 nan 0.000 0.485 6 G N 3.957 112.830 108.800 0.122 0.000 2.346 6 G HA2 0.145 4.071 3.960 -0.058 0.000 0.294 6 G HA3 0.145 4.071 3.960 -0.058 0.000 0.294 6 G C -0.696 174.049 174.900 -0.257 0.000 1.294 6 G CA -0.408 44.599 45.100 -0.154 0.000 0.962 6 G HN 0.661 nan 8.290 nan 0.000 0.508 7 T N 0.657 114.917 114.554 -0.490 0.000 2.779 7 T HA 0.623 4.939 4.350 -0.058 0.000 0.280 7 T C -1.228 173.197 174.700 -0.458 0.000 0.987 7 T CA 0.092 62.010 62.100 -0.303 0.000 0.966 7 T CB 0.801 69.581 68.868 -0.147 0.000 0.933 7 T HN 0.480 nan 8.240 nan 0.000 0.442 8 W N 2.524 123.857 121.300 0.056 0.000 2.702 8 W HA 0.603 5.263 4.660 0.001 0.000 0.331 8 W C -0.052 176.620 176.519 0.255 0.000 1.049 8 W CA -1.015 56.401 57.345 0.119 0.000 1.230 8 W CB 1.327 30.821 29.460 0.058 0.000 1.408 8 W HN 0.419 nan 8.180 nan 0.000 0.492 9 K N 3.216 123.902 120.400 0.477 0.000 2.292 9 K HA 0.594 4.879 4.320 -0.058 0.000 0.257 9 K C -0.991 175.697 176.600 0.146 0.000 0.940 9 K CA -0.883 55.596 56.287 0.320 0.000 0.811 9 K CB 1.348 33.933 32.500 0.142 0.000 1.120 9 K HN 0.600 nan 8.250 nan 0.000 0.428 10 L N 5.970 127.076 121.223 -0.196 0.000 2.534 10 L HA 0.050 4.356 4.340 -0.058 0.000 0.271 10 L C 0.368 177.046 176.870 -0.320 0.000 1.178 10 L CA 0.465 54.847 54.840 -0.764 0.000 0.907 10 L CB 1.095 42.721 42.059 -0.723 0.000 1.164 10 L HN 0.723 nan 8.230 nan 0.000 0.482 11 V N 0.809 120.560 119.914 -0.272 0.000 3.307 11 V HA 0.443 4.529 4.120 -0.058 0.000 0.244 11 V C 0.586 176.601 176.094 -0.131 0.000 1.196 11 V CA 0.792 63.013 62.300 -0.133 0.000 1.132 11 V CB -0.274 31.517 31.823 -0.052 0.000 0.875 11 V HN 0.858 nan 8.190 nan 0.000 0.468 12 S N -0.694 114.905 115.700 -0.168 0.000 2.579 12 S HA 0.777 5.212 4.470 -0.058 0.000 0.272 12 S C -0.758 173.749 174.600 -0.155 0.000 1.141 12 S CA 0.088 58.212 58.200 -0.126 0.000 0.843 12 S CB 2.071 65.225 63.200 -0.076 0.000 1.122 12 S HN 0.818 nan 8.310 nan 0.000 0.468 13 S N 0.339 115.973 115.700 -0.110 0.000 2.626 13 S HA 0.535 4.971 4.470 -0.058 0.000 0.275 13 S C -2.015 172.568 174.600 -0.028 0.000 1.175 13 S CA -0.463 57.675 58.200 -0.105 0.000 0.982 13 S CB 1.169 64.272 63.200 -0.161 0.000 1.093 13 S HN 0.751 nan 8.310 nan 0.000 0.472 14 E N 2.769 122.968 120.200 -0.002 0.000 2.199 14 E HA 0.552 4.868 4.350 -0.058 0.000 0.269 14 E C -0.073 176.578 176.600 0.084 0.000 0.899 14 E CA -0.762 55.659 56.400 0.034 0.000 0.772 14 E CB 0.956 30.668 29.700 0.018 0.000 1.155 14 E HN 0.609 nan 8.360 nan 0.000 0.408 15 N N 1.140 119.897 118.700 0.094 0.000 2.753 15 N HA -0.247 4.459 4.740 -0.058 0.000 0.251 15 N C 0.324 175.945 175.510 0.185 0.000 1.097 15 N CA 0.598 53.716 53.050 0.112 0.000 0.786 15 N CB -1.243 37.298 38.487 0.090 0.000 1.137 15 N HN 0.490 nan 8.380 nan 0.000 0.566 16 F N 1.665 121.636 119.950 0.035 0.000 2.134 16 F HA -0.103 4.391 4.527 -0.054 0.000 0.299 16 F C 2.289 178.145 175.800 0.092 0.000 1.097 16 F CA 2.005 60.047 58.000 0.071 0.000 1.264 16 F CB -0.419 38.592 39.000 0.018 0.000 1.001 16 F HN 0.101 nan 8.300 nan 0.000 0.479 17 D N -0.047 120.370 120.400 0.027 0.000 2.116 17 D HA -0.226 4.380 4.640 -0.058 0.000 0.193 17 D C 1.789 178.032 176.300 -0.095 0.000 0.998 17 D CA 1.986 55.930 54.000 -0.093 0.000 0.836 17 D CB -0.232 40.548 40.800 -0.034 0.000 0.951 17 D HN 0.236 nan 8.370 nan 0.000 0.449 18 D N -1.040 119.352 120.400 -0.013 0.000 2.144 18 D HA -0.190 4.415 4.640 -0.058 0.000 0.199 18 D C 1.759 178.046 176.300 -0.021 0.000 0.984 18 D CA 0.743 54.740 54.000 -0.004 0.000 0.834 18 D CB -0.574 40.246 40.800 0.035 0.000 0.955 18 D HN 0.406 nan 8.370 nan 0.000 0.465 19 Y N 1.205 121.433 120.300 -0.120 0.000 2.089 19 Y HA -0.208 4.308 4.550 -0.056 0.000 0.282 19 Y C 2.428 178.197 175.900 -0.218 0.000 1.139 19 Y CA 1.597 59.613 58.100 -0.139 0.000 1.123 19 Y CB -0.421 37.976 38.460 -0.106 0.000 0.980 19 Y HN -0.160 nan 8.280 nan 0.000 0.493 20 M N 0.230 119.539 119.600 -0.485 0.000 2.080 20 M HA -0.270 4.175 4.480 -0.058 0.000 0.260 20 M C 2.375 178.476 176.300 -0.331 0.000 1.068 20 M CA 2.239 57.228 55.300 -0.518 0.000 1.109 20 M CB -0.414 31.891 32.600 -0.491 0.000 1.342 20 M HN 0.238 nan 8.290 nan 0.000 0.405 21 K N 0.558 120.826 120.400 -0.221 0.000 1.991 21 K HA -0.258 4.027 4.320 -0.058 0.000 0.212 21 K C 1.830 178.357 176.600 -0.121 0.000 1.049 21 K CA 2.016 58.228 56.287 -0.125 0.000 0.932 21 K CB -0.107 32.354 32.500 -0.064 0.000 0.717 21 K HN 0.050 nan 8.250 nan 0.000 0.441 22 E N 0.071 120.189 120.200 -0.137 0.000 2.130 22 E HA -0.164 4.151 4.350 -0.058 0.000 0.196 22 E C 1.731 178.253 176.600 -0.130 0.000 0.998 22 E CA 1.282 57.614 56.400 -0.115 0.000 0.806 22 E CB -0.030 29.611 29.700 -0.098 0.000 0.738 22 E HN 0.193 nan 8.360 nan 0.000 0.459 23 V N -1.372 118.395 119.914 -0.244 0.000 2.548 23 V HA 0.005 4.091 4.120 -0.058 0.000 0.249 23 V C 1.666 177.776 176.094 0.025 0.000 1.055 23 V CA 1.485 63.710 62.300 -0.124 0.000 1.065 23 V CB -0.070 31.543 31.823 -0.349 0.000 0.681 23 V HN 0.560 nan 8.190 nan 0.000 0.462 24 G N -0.927 107.842 108.800 -0.052 0.000 2.173 24 G HA2 -0.157 3.768 3.960 -0.058 0.000 0.142 24 G HA3 -0.157 3.768 3.960 -0.058 0.000 0.142 24 G C 0.025 174.915 174.900 -0.017 0.000 1.019 24 G CA -0.122 44.979 45.100 0.002 0.000 0.699 24 G HN 0.294 nan 8.290 nan 0.000 0.495 25 V N 1.600 121.469 119.914 -0.074 0.000 2.585 25 V HA 0.503 4.588 4.120 -0.058 0.000 0.296 25 V C 1.619 177.692 176.094 -0.035 0.000 1.035 25 V CA 0.464 62.724 62.300 -0.068 0.000 1.084 25 V CB 0.896 32.642 31.823 -0.129 0.000 0.953 25 V HN 0.672 nan 8.190 nan 0.000 0.483 26 G N 2.518 111.319 108.800 0.002 0.000 2.594 26 G HA2 0.187 4.112 3.960 -0.058 0.000 0.243 26 G HA3 0.187 4.112 3.960 -0.058 0.000 0.243 26 G C 0.389 175.326 174.900 0.061 0.000 1.229 26 G CA -0.268 44.860 45.100 0.048 0.000 0.843 26 G HN 0.732 nan 8.290 nan 0.000 0.578 27 F N 2.033 121.969 119.950 -0.023 0.000 2.126 27 F HA -0.133 4.360 4.527 -0.056 0.000 0.299 27 F C 2.611 178.398 175.800 -0.021 0.000 1.096 27 F CA 2.228 60.212 58.000 -0.026 0.000 1.255 27 F CB 0.041 39.029 39.000 -0.020 0.000 0.997 27 F HN 0.423 nan 8.300 nan 0.000 0.479 28 A N -0.554 122.348 122.820 0.136 0.000 1.877 28 A HA -0.190 4.095 4.320 -0.058 0.000 0.216 28 A C 2.181 179.727 177.584 -0.063 0.000 1.186 28 A CA 2.312 54.379 52.037 0.049 0.000 0.620 28 A CB -1.439 17.626 19.000 0.109 0.000 0.822 28 A HN 0.424 nan 8.150 nan 0.000 0.443 29 T N -0.435 114.100 114.554 -0.032 0.000 2.867 29 T HA -0.093 4.222 4.350 -0.058 0.000 0.268 29 T C 2.013 176.587 174.700 -0.211 0.000 1.057 29 T CA 1.198 63.274 62.100 -0.039 0.000 1.136 29 T CB -0.223 68.671 68.868 0.044 0.000 0.874 29 T HN 0.450 nan 8.240 nan 0.000 0.466 30 R N 1.057 121.399 120.500 -0.262 0.000 2.081 30 R HA -0.096 4.209 4.340 -0.058 0.000 0.235 30 R C 2.519 178.573 176.300 -0.410 0.000 1.131 30 R CA 1.460 57.351 56.100 -0.348 0.000 0.960 30 R CB -0.257 29.822 30.300 -0.368 0.000 0.856 30 R HN 0.399 nan 8.270 nan 0.000 0.436 31 K N 0.872 120.958 120.400 -0.523 0.000 2.002 31 K HA -0.108 4.177 4.320 -0.058 0.000 0.209 31 K C 1.902 178.338 176.600 -0.273 0.000 1.048 31 K CA 1.578 57.604 56.287 -0.436 0.000 0.930 31 K CB -0.081 32.157 32.500 -0.437 0.000 0.714 31 K HN -0.052 nan 8.250 nan 0.000 0.438 32 V N 1.103 120.866 119.914 -0.252 0.000 2.548 32 V HA -0.109 3.976 4.120 -0.058 0.000 0.249 32 V C 2.415 178.203 176.094 -0.509 0.000 1.055 32 V CA 1.695 63.858 62.300 -0.229 0.000 1.065 32 V CB -0.437 31.368 31.823 -0.030 0.000 0.681 32 V HN 0.544 nan 8.190 nan 0.000 0.462 33 A N 0.704 123.050 122.820 -0.789 0.000 1.930 33 A HA 0.054 4.339 4.320 -0.058 0.000 0.215 33 A C 2.393 179.833 177.584 -0.240 0.000 1.176 33 A CA 1.491 53.000 52.037 -0.881 0.000 0.632 33 A CB -0.982 17.547 19.000 -0.785 0.000 0.819 33 A HN 0.491 nan 8.150 nan 0.000 0.445 34 G N -0.687 108.028 108.800 -0.142 0.000 2.432 34 G HA2 -0.186 3.740 3.960 -0.058 0.000 0.219 34 G HA3 -0.186 3.740 3.960 -0.058 0.000 0.219 34 G C 1.549 176.432 174.900 -0.028 0.000 1.135 34 G CA 1.103 46.216 45.100 0.021 0.000 0.767 34 G HN 0.458 nan 8.290 nan 0.000 0.550 35 M N 0.716 120.265 119.600 -0.085 0.000 2.506 35 M HA 0.259 4.705 4.480 -0.058 0.000 0.260 35 M C 1.566 177.842 176.300 -0.039 0.000 1.104 35 M CA -0.120 55.148 55.300 -0.054 0.000 1.112 35 M CB 0.163 32.733 32.600 -0.050 0.000 1.401 35 M HN 0.202 nan 8.290 nan 0.000 0.473 36 A N 1.738 124.527 122.820 -0.050 0.000 2.540 36 A HA 0.073 4.358 4.320 -0.058 0.000 0.239 36 A C -0.029 177.550 177.584 -0.008 0.000 1.061 36 A CA 0.423 52.464 52.037 0.008 0.000 0.758 36 A CB -0.006 19.031 19.000 0.062 0.000 0.991 36 A HN 0.385 nan 8.150 nan 0.000 0.502 37 K N 3.628 124.037 120.400 0.014 0.000 2.533 37 K HA 0.292 4.578 4.320 -0.058 0.000 0.207 37 K C -2.696 173.930 176.600 0.044 0.000 1.052 37 K CA -1.378 54.900 56.287 -0.015 0.000 1.030 37 K CB 1.086 33.569 32.500 -0.027 0.000 1.522 37 K HN 0.570 nan 8.250 nan 0.000 0.543 38 P HA 0.095 nan 4.420 nan 0.000 0.274 38 P C -0.783 176.674 177.300 0.261 0.000 1.231 38 P CA -0.473 62.734 63.100 0.178 0.000 0.790 38 P CB 0.727 32.560 31.700 0.220 0.000 0.951 39 N N 1.474 120.301 118.700 0.211 0.000 2.479 39 N HA 0.303 5.009 4.740 -0.058 0.000 0.285 39 N C -0.317 175.314 175.510 0.202 0.000 1.075 39 N CA -0.231 52.955 53.050 0.227 0.000 0.967 39 N CB 1.029 39.598 38.487 0.137 0.000 1.137 39 N HN 0.481 nan 8.380 nan 0.000 0.472 40 M N 3.077 122.790 119.600 0.189 0.000 2.167 40 M HA 0.458 4.903 4.480 -0.058 0.000 0.333 40 M C -1.200 175.203 176.300 0.172 0.000 1.030 40 M CA -0.529 54.806 55.300 0.059 0.000 0.963 40 M CB 0.824 33.267 32.600 -0.261 0.000 1.589 40 M HN 0.367 nan 8.290 nan 0.000 0.431 41 I N 6.725 127.371 120.570 0.127 0.000 2.382 41 I HA 0.407 4.542 4.170 -0.058 0.000 0.285 41 I C -0.785 175.406 176.117 0.123 0.000 1.007 41 I CA -0.505 60.869 61.300 0.124 0.000 1.142 41 I CB 1.228 39.267 38.000 0.065 0.000 1.289 41 I HN 0.629 nan 8.210 nan 0.000 0.453 42 I N 5.795 126.473 120.570 0.181 0.000 2.378 42 I HA 0.442 4.577 4.170 -0.058 0.000 0.291 42 I C 0.015 176.196 176.117 0.108 0.000 0.992 42 I CA -0.272 61.120 61.300 0.154 0.000 1.154 42 I CB 1.875 40.022 38.000 0.245 0.000 1.315 42 I HN 0.577 nan 8.210 nan 0.000 0.448 43 S N 5.121 120.843 115.700 0.038 0.000 2.595 43 S HA 0.862 5.297 4.470 -0.058 0.000 0.281 43 S C -0.956 173.617 174.600 -0.044 0.000 1.117 43 S CA -0.718 57.485 58.200 0.005 0.000 0.873 43 S CB 2.526 65.719 63.200 -0.012 0.000 1.108 43 S HN 0.296 nan 8.310 nan 0.000 0.477 44 V N 1.821 121.709 119.914 -0.044 0.000 2.760 44 V HA 0.566 4.651 4.120 -0.058 0.000 0.309 44 V C -1.217 174.833 176.094 -0.072 0.000 1.077 44 V CA -0.792 61.459 62.300 -0.082 0.000 0.910 44 V CB 2.059 33.849 31.823 -0.055 0.000 1.008 44 V HN 0.986 nan 8.190 nan 0.000 0.424 45 N N 3.554 122.196 118.700 -0.097 0.000 2.664 45 N HA 0.486 5.192 4.740 -0.058 0.000 0.257 45 N C 0.583 176.044 175.510 -0.082 0.000 1.108 45 N CA 0.511 53.515 53.050 -0.077 0.000 0.822 45 N CB 2.047 40.490 38.487 -0.073 0.000 1.199 45 N HN 1.088 nan 8.380 nan 0.000 0.529 46 G N 3.676 112.438 108.800 -0.064 0.000 2.574 46 G HA2 -0.404 3.522 3.960 -0.058 0.000 0.301 46 G HA3 -0.404 3.522 3.960 -0.058 0.000 0.301 46 G C 0.448 175.301 174.900 -0.078 0.000 1.166 46 G CA 1.016 46.080 45.100 -0.059 0.000 0.971 46 G HN 0.599 nan 8.290 nan 0.000 0.542 47 D N 0.150 120.499 120.400 -0.086 0.000 2.350 47 D HA 0.308 4.913 4.640 -0.058 0.000 0.213 47 D C 1.000 177.198 176.300 -0.170 0.000 1.031 47 D CA 0.642 54.581 54.000 -0.101 0.000 0.861 47 D CB 0.133 40.892 40.800 -0.069 0.000 0.926 47 D HN 0.604 nan 8.370 nan 0.000 0.520 48 V N 1.701 121.499 119.914 -0.193 0.000 2.368 48 V HA 0.267 4.352 4.120 -0.058 0.000 0.266 48 V C 0.272 176.142 176.094 -0.374 0.000 1.045 48 V CA -0.645 61.483 62.300 -0.288 0.000 0.899 48 V CB 0.815 32.513 31.823 -0.209 0.000 1.006 48 V HN 0.080 nan 8.190 nan 0.000 0.470 49 I N 4.224 124.399 120.570 -0.659 0.000 2.353 49 I HA 0.387 4.523 4.170 -0.058 0.000 0.293 49 I C 0.460 176.185 176.117 -0.653 0.000 0.992 49 I CA 0.191 61.099 61.300 -0.654 0.000 1.268 49 I CB 1.737 39.240 38.000 -0.828 0.000 1.387 49 I HN 0.516 nan 8.210 nan 0.000 0.478 50 T N 7.068 121.440 114.554 -0.303 0.000 2.797 50 T HA 0.646 4.961 4.350 -0.058 0.000 0.279 50 T C -0.288 174.396 174.700 -0.028 0.000 0.991 50 T CA -0.336 61.673 62.100 -0.152 0.000 0.979 50 T CB 1.078 69.887 68.868 -0.098 0.000 0.943 50 T HN 0.259 nan 8.240 nan 0.000 0.444 51 I N 3.348 123.955 120.570 0.062 0.000 2.478 51 I HA 0.377 4.513 4.170 -0.058 0.000 0.287 51 I C -0.299 175.865 176.117 0.078 0.000 1.042 51 I CA -0.816 60.536 61.300 0.087 0.000 1.067 51 I CB 1.727 39.807 38.000 0.133 0.000 1.233 51 I HN 0.350 nan 8.210 nan 0.000 0.431 52 K N 4.607 125.044 120.400 0.063 0.000 2.221 52 K HA 0.681 4.966 4.320 -0.058 0.000 0.258 52 K C -0.910 175.728 176.600 0.063 0.000 0.944 52 K CA -0.750 55.572 56.287 0.058 0.000 0.823 52 K CB 2.207 34.734 32.500 0.045 0.000 1.113 52 K HN 0.380 nan 8.250 nan 0.000 0.431 53 S N 2.205 117.946 115.700 0.068 0.000 2.552 53 S HA 0.237 4.673 4.470 -0.058 0.000 0.314 53 S C -0.987 173.664 174.600 0.084 0.000 1.099 53 S CA -0.936 57.316 58.200 0.087 0.000 1.070 53 S CB 1.128 64.391 63.200 0.105 0.000 0.998 53 S HN 0.462 nan 8.310 nan 0.000 0.474 54 E N 1.751 122.006 120.200 0.091 0.000 2.183 54 E HA 0.710 5.026 4.350 -0.058 0.000 0.271 54 E C -0.675 175.984 176.600 0.098 0.000 0.919 54 E CA -0.773 55.672 56.400 0.073 0.000 0.781 54 E CB 1.887 31.621 29.700 0.057 0.000 1.140 54 E HN 0.632 nan 8.360 nan 0.000 0.402 55 S N -0.362 115.391 115.700 0.089 0.000 2.587 55 S HA 0.175 4.610 4.470 -0.058 0.000 0.269 55 S C 0.704 175.361 174.600 0.094 0.000 1.154 55 S CA -0.375 57.896 58.200 0.118 0.000 0.824 55 S CB 1.048 64.368 63.200 0.200 0.000 1.118 55 S HN 0.533 nan 8.310 nan 0.000 0.462 56 T N -0.546 114.072 114.554 0.107 0.000 2.915 56 T HA -0.063 4.252 4.350 -0.058 0.000 0.269 56 T C 1.473 176.245 174.700 0.120 0.000 1.071 56 T CA 1.418 63.571 62.100 0.089 0.000 1.132 56 T CB -0.750 68.167 68.868 0.082 0.000 0.878 56 T HN 0.677 nan 8.240 nan 0.000 0.479 57 F N 2.247 122.214 119.950 0.028 0.000 2.075 57 F HA 0.282 4.773 4.527 -0.060 0.000 0.297 57 F C 0.721 176.539 175.800 0.029 0.000 1.113 57 F CA 0.639 58.656 58.000 0.029 0.000 1.218 57 F CB -0.111 38.911 39.000 0.037 0.000 0.984 57 F HN 0.118 nan 8.300 nan 0.000 0.472 58 K N -0.312 119.810 120.400 -0.462 0.000 2.639 58 K HA 0.192 4.477 4.320 -0.058 0.000 0.279 58 K C -1.852 174.632 176.600 -0.194 0.000 0.976 58 K CA -0.758 55.214 56.287 -0.525 0.000 0.861 58 K CB 1.037 32.948 32.500 -0.982 0.000 1.436 58 K HN -0.096 nan 8.250 nan 0.000 0.400 59 N N 1.347 119.973 118.700 -0.124 0.000 2.419 59 N HA 0.370 5.075 4.740 -0.058 0.000 0.277 59 N C -1.066 174.424 175.510 -0.034 0.000 1.006 59 N CA -0.245 52.780 53.050 -0.042 0.000 0.923 59 N CB 1.881 40.354 38.487 -0.022 0.000 1.140 59 N HN 0.627 nan 8.380 nan 0.000 0.488 60 T N -1.656 112.902 114.554 0.007 0.000 2.916 60 T HA 0.692 5.007 4.350 -0.058 0.000 0.292 60 T C -0.757 173.970 174.700 0.045 0.000 1.055 60 T CA -0.895 61.219 62.100 0.023 0.000 1.009 60 T CB 2.447 71.341 68.868 0.043 0.000 1.118 60 T HN 0.447 nan 8.240 nan 0.000 0.497 61 E N 1.223 121.456 120.200 0.055 0.000 2.321 61 E HA 0.560 4.875 4.350 -0.058 0.000 0.281 61 E C -1.384 175.272 176.600 0.093 0.000 0.910 61 E CA -1.047 55.392 56.400 0.065 0.000 0.770 61 E CB 1.706 31.430 29.700 0.039 0.000 1.225 61 E HN 0.883 nan 8.360 nan 0.000 0.417 62 I N -0.129 120.513 120.570 0.120 0.000 2.689 62 I HA 0.745 4.881 4.170 -0.058 0.000 0.299 62 I C -0.818 175.361 176.117 0.103 0.000 1.059 62 I CA -0.759 60.633 61.300 0.154 0.000 1.055 62 I CB 2.440 40.604 38.000 0.274 0.000 1.243 62 I HN 0.271 nan 8.210 nan 0.000 0.425 63 S N 4.067 119.760 115.700 -0.012 0.000 2.571 63 S HA 0.884 5.319 4.470 -0.058 0.000 0.284 63 S C -1.021 173.398 174.600 -0.303 0.000 1.128 63 S CA -0.494 57.610 58.200 -0.159 0.000 0.970 63 S CB 1.438 64.550 63.200 -0.147 0.000 1.039 63 S HN 0.660 nan 8.310 nan 0.000 0.485 64 F N 0.551 120.220 119.950 -0.467 0.000 2.773 64 F HA 0.703 5.197 4.527 -0.055 0.000 0.314 64 F C -1.806 173.816 175.800 -0.296 0.000 1.160 64 F CA -1.326 56.332 58.000 -0.571 0.000 0.920 64 F CB 0.679 39.103 39.000 -0.960 0.000 1.323 64 F HN 0.343 nan 8.300 nan 0.000 0.457 65 I N 2.683 123.223 120.570 -0.050 0.000 2.404 65 I HA 0.345 4.481 4.170 -0.058 0.000 0.293 65 I C -0.526 175.684 176.117 0.155 0.000 0.992 65 I CA -0.963 60.319 61.300 -0.031 0.000 1.149 65 I CB 1.868 39.851 38.000 -0.028 0.000 1.315 65 I HN 0.508 nan 8.210 nan 0.000 0.446 66 L N 6.195 127.492 121.223 0.124 0.000 2.601 66 L HA 0.051 4.356 4.340 -0.058 0.000 0.277 66 L C 1.336 178.269 176.870 0.104 0.000 1.219 66 L CA 0.897 55.828 54.840 0.150 0.000 0.915 66 L CB -0.074 42.033 42.059 0.081 0.000 1.160 66 L HN 1.058 nan 8.230 nan 0.000 0.494 67 G N 2.394 111.259 108.800 0.108 0.000 2.176 67 G HA2 -0.294 3.631 3.960 -0.058 0.000 0.253 67 G HA3 -0.294 3.631 3.960 -0.058 0.000 0.253 67 G C 0.157 175.111 174.900 0.089 0.000 0.979 67 G CA 0.149 45.297 45.100 0.080 0.000 0.641 67 G HN 0.605 nan 8.290 nan 0.000 0.530 68 Q N 0.741 120.616 119.800 0.124 0.000 2.347 68 Q HA 0.507 4.812 4.340 -0.058 0.000 0.262 68 Q C 0.146 176.273 176.000 0.212 0.000 0.980 68 Q CA -0.561 55.321 55.803 0.131 0.000 0.867 68 Q CB 0.798 29.598 28.738 0.103 0.000 1.242 68 Q HN 0.489 nan 8.270 nan 0.000 0.453 69 E N 3.377 123.672 120.200 0.159 0.000 2.415 69 E HA 0.170 4.485 4.350 -0.058 0.000 0.262 69 E C -1.126 175.627 176.600 0.255 0.000 1.038 69 E CA -0.002 56.489 56.400 0.152 0.000 0.921 69 E CB 0.438 30.174 29.700 0.061 0.000 0.950 69 E HN 0.435 nan 8.360 nan 0.000 0.438 70 F N 0.624 120.578 119.950 0.007 0.000 2.654 70 F HA 0.421 4.915 4.527 -0.055 0.000 0.308 70 F C -1.245 174.562 175.800 0.012 0.000 1.108 70 F CA -1.451 56.558 58.000 0.014 0.000 0.957 70 F CB 0.851 39.866 39.000 0.026 0.000 1.309 70 F HN 0.135 nan 8.300 nan 0.000 0.446 71 D N 1.760 122.200 120.400 0.067 0.000 2.304 71 D HA 0.255 4.860 4.640 -0.058 0.000 0.250 71 D C -0.838 175.447 176.300 -0.025 0.000 1.107 71 D CA 0.187 54.169 54.000 -0.031 0.000 0.885 71 D CB 1.777 42.599 40.800 0.037 0.000 1.192 71 D HN 0.802 nan 8.370 nan 0.000 0.436 72 E N 0.945 121.072 120.200 -0.122 0.000 2.248 72 E HA 0.417 4.732 4.350 -0.058 0.000 0.267 72 E C -1.537 175.033 176.600 -0.049 0.000 0.877 72 E CA -0.826 55.539 56.400 -0.058 0.000 0.759 72 E CB 1.700 31.314 29.700 -0.144 0.000 1.182 72 E HN 0.050 nan 8.360 nan 0.000 0.418 73 V N 3.932 123.841 119.914 -0.008 0.000 2.370 73 V HA 0.271 4.356 4.120 -0.058 0.000 0.279 73 V C 0.499 176.573 176.094 -0.033 0.000 1.029 73 V CA -0.477 61.804 62.300 -0.031 0.000 0.870 73 V CB 1.099 32.915 31.823 -0.012 0.000 0.984 73 V HN 0.870 nan 8.190 nan 0.000 0.451 74 T N 2.270 116.779 114.554 -0.074 0.000 2.847 74 T HA 0.523 4.839 4.350 -0.058 0.000 0.279 74 T C 1.430 176.121 174.700 -0.016 0.000 0.984 74 T CA 0.040 62.108 62.100 -0.053 0.000 0.988 74 T CB 1.560 70.354 68.868 -0.123 0.000 1.040 74 T HN 0.719 nan 8.240 nan 0.000 0.528 75 A N 0.846 123.688 122.820 0.037 0.000 2.024 75 A HA -0.078 4.207 4.320 -0.058 0.000 0.220 75 A C 1.787 179.429 177.584 0.097 0.000 1.164 75 A CA 1.640 53.716 52.037 0.064 0.000 0.643 75 A CB -0.855 18.283 19.000 0.230 0.000 0.806 75 A HN 0.974 nan 8.150 nan 0.000 0.451 76 D N -1.622 118.820 120.400 0.070 0.000 2.395 76 D HA 0.050 4.655 4.640 -0.058 0.000 0.226 76 D C -0.731 175.557 176.300 -0.019 0.000 1.146 76 D CA 0.409 54.435 54.000 0.044 0.000 0.830 76 D CB -0.388 40.420 40.800 0.013 0.000 0.958 76 D HN 0.303 nan 8.370 nan 0.000 0.501 77 D N 0.473 120.855 120.400 -0.030 0.000 2.945 77 D HA -0.178 4.427 4.640 -0.058 0.000 0.225 77 D C -0.137 176.118 176.300 -0.074 0.000 1.158 77 D CA 0.540 54.516 54.000 -0.040 0.000 0.805 77 D CB -1.304 39.489 40.800 -0.013 0.000 1.098 77 D HN 0.511 nan 8.370 nan 0.000 0.426 78 R N 0.426 120.836 120.500 -0.150 0.000 2.410 78 R HA 0.356 4.661 4.340 -0.058 0.000 0.288 78 R C 0.642 176.822 176.300 -0.199 0.000 1.051 78 R CA -0.188 55.769 56.100 -0.237 0.000 1.021 78 R CB 1.169 31.134 30.300 -0.559 0.000 1.032 78 R HN -0.082 nan 8.270 nan 0.000 0.481 79 K N 2.771 123.098 120.400 -0.121 0.000 2.264 79 K HA 0.247 4.532 4.320 -0.058 0.000 0.277 79 K C -0.520 176.044 176.600 -0.060 0.000 1.067 79 K CA -0.462 55.784 56.287 -0.069 0.000 0.900 79 K CB 1.210 33.707 32.500 -0.005 0.000 1.124 79 K HN 0.352 nan 8.250 nan 0.000 0.469 80 V N -0.504 119.343 119.914 -0.110 0.000 3.001 80 V HA 0.516 4.601 4.120 -0.058 0.000 0.314 80 V C -0.859 175.186 176.094 -0.082 0.000 1.099 80 V CA -1.226 61.033 62.300 -0.067 0.000 0.989 80 V CB 2.045 33.735 31.823 -0.222 0.000 1.040 80 V HN 0.445 nan 8.190 nan 0.000 0.434 81 K N 2.312 122.696 120.400 -0.027 0.000 2.262 81 K HA 0.528 4.814 4.320 -0.058 0.000 0.282 81 K C -0.366 176.136 176.600 -0.162 0.000 1.066 81 K CA 0.091 56.323 56.287 -0.092 0.000 0.901 81 K CB 1.428 33.916 32.500 -0.020 0.000 1.089 81 K HN 0.823 nan 8.250 nan 0.000 0.476 82 S N 1.425 116.883 115.700 -0.403 0.000 2.462 82 S HA 0.373 4.808 4.470 -0.058 0.000 0.294 82 S C -0.248 174.148 174.600 -0.340 0.000 1.144 82 S CA -0.470 57.451 58.200 -0.466 0.000 1.088 82 S CB 1.180 63.803 63.200 -0.960 0.000 1.009 82 S HN 0.374 nan 8.310 nan 0.000 0.484 83 T N 3.741 118.239 114.554 -0.094 0.000 2.963 83 T HA 0.433 4.748 4.350 -0.058 0.000 0.328 83 T C -0.380 174.310 174.700 -0.016 0.000 1.048 83 T CA -0.311 61.784 62.100 -0.008 0.000 1.033 83 T CB 0.077 68.957 68.868 0.021 0.000 1.010 83 T HN 0.438 nan 8.240 nan 0.000 0.469 84 I N 3.983 124.504 120.570 -0.082 0.000 2.336 84 I HA 0.472 4.607 4.170 -0.058 0.000 0.292 84 I C 0.792 176.904 176.117 -0.008 0.000 0.991 84 I CA -0.617 60.588 61.300 -0.158 0.000 1.227 84 I CB 1.557 39.195 38.000 -0.604 0.000 1.366 84 I HN 0.571 nan 8.210 nan 0.000 0.466 85 T N 3.510 118.068 114.554 0.007 0.000 2.926 85 T HA 0.644 4.959 4.350 -0.058 0.000 0.289 85 T C -0.773 173.940 174.700 0.021 0.000 1.054 85 T CA -0.860 61.260 62.100 0.033 0.000 1.015 85 T CB 2.181 71.067 68.868 0.031 0.000 1.167 85 T HN 0.240 nan 8.240 nan 0.000 0.526 86 L N 1.789 123.031 121.223 0.031 0.000 2.287 86 L HA 0.636 4.941 4.340 -0.058 0.000 0.287 86 L C -1.155 175.740 176.870 0.042 0.000 1.022 86 L CA -0.190 54.670 54.840 0.034 0.000 0.814 86 L CB 1.009 43.095 42.059 0.046 0.000 1.217 86 L HN 0.804 nan 8.230 nan 0.000 0.420 87 D N 3.958 124.386 120.400 0.047 0.000 2.421 87 D HA 0.465 5.070 4.640 -0.058 0.000 0.254 87 D C 0.729 177.060 176.300 0.052 0.000 1.238 87 D CA 0.428 54.454 54.000 0.044 0.000 0.919 87 D CB 1.119 41.940 40.800 0.035 0.000 1.152 87 D HN 0.816 nan 8.370 nan 0.000 0.552 88 G N 2.519 111.349 108.800 0.050 0.000 2.221 88 G HA2 -0.088 3.837 3.960 -0.058 0.000 0.265 88 G HA3 -0.088 3.837 3.960 -0.058 0.000 0.265 88 G C 1.066 176.004 174.900 0.064 0.000 1.041 88 G CA 0.599 45.727 45.100 0.048 0.000 0.807 88 G HN 1.498 nan 8.290 nan 0.000 0.502 89 G N -3.196 105.658 108.800 0.091 0.000 2.159 89 G HA2 -0.001 3.924 3.960 -0.058 0.000 0.256 89 G HA3 -0.001 3.924 3.960 -0.058 0.000 0.256 89 G C 0.324 175.352 174.900 0.214 0.000 0.977 89 G CA 0.562 45.745 45.100 0.138 0.000 0.652 89 G HN 1.665 nan 8.290 nan 0.000 0.531 90 V N 1.671 121.679 119.914 0.157 0.000 2.417 90 V HA 0.519 4.604 4.120 -0.058 0.000 0.291 90 V C 0.822 176.963 176.094 0.079 0.000 1.024 90 V CA -0.806 61.594 62.300 0.168 0.000 0.861 90 V CB 1.743 33.624 31.823 0.096 0.000 0.985 90 V HN 0.292 nan 8.190 nan 0.000 0.436 91 L N 5.696 126.911 121.223 -0.013 0.000 2.369 91 L HA 0.344 4.650 4.340 -0.058 0.000 0.279 91 L C -0.442 176.392 176.870 -0.060 0.000 1.108 91 L CA -0.141 54.606 54.840 -0.155 0.000 0.852 91 L CB 1.087 42.881 42.059 -0.442 0.000 1.169 91 L HN 0.377 nan 8.230 nan 0.000 0.452 92 V N 3.705 123.607 119.914 -0.021 0.000 2.334 92 V HA 0.219 4.305 4.120 -0.058 0.000 0.281 92 V C -0.173 175.945 176.094 0.040 0.000 1.016 92 V CA -0.563 61.747 62.300 0.016 0.000 0.832 92 V CB 1.187 33.023 31.823 0.022 0.000 0.999 92 V HN 0.653 nan 8.190 nan 0.000 0.439 93 H N 4.313 123.333 119.070 -0.083 0.000 2.504 93 H HA 0.720 5.241 4.556 -0.058 0.000 0.322 93 H C -1.291 173.996 175.328 -0.068 0.000 1.055 93 H CA -0.739 55.242 56.048 -0.111 0.000 1.231 93 H CB 1.643 31.322 29.762 -0.138 0.000 1.417 93 H HN 0.484 nan 8.280 nan 0.000 0.472 94 V N 5.562 125.610 119.914 0.224 0.000 2.495 94 V HA 0.230 4.315 4.120 -0.058 0.000 0.298 94 V C -0.391 175.751 176.094 0.080 0.000 1.031 94 V CA -0.827 61.526 62.300 0.089 0.000 0.871 94 V CB 1.671 33.532 31.823 0.063 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.432 95 Q N 3.481 123.288 119.800 0.013 0.000 2.316 95 Q HA 0.612 4.917 4.340 -0.058 0.000 0.264 95 Q C -1.085 175.044 176.000 0.216 0.000 0.987 95 Q CA -0.683 55.131 55.803 0.018 0.000 0.852 95 Q CB 2.662 31.311 28.738 -0.148 0.000 1.287 95 Q HN 0.631 nan 8.270 nan 0.000 0.448 96 K N 2.489 123.027 120.400 0.231 0.000 2.427 96 K HA 0.625 4.910 4.320 -0.058 0.000 0.252 96 K C -1.425 175.429 176.600 0.425 0.000 0.931 96 K CA -0.769 55.703 56.287 0.308 0.000 0.793 96 K CB 2.007 34.576 32.500 0.116 0.000 1.211 96 K HN 0.690 nan 8.250 nan 0.000 0.426 97 W N 0.970 122.242 121.300 -0.046 0.000 3.707 97 W HA 0.271 4.897 4.660 -0.056 0.000 0.294 97 W C -1.271 175.226 176.519 -0.035 0.000 1.248 97 W CA -0.775 56.545 57.345 -0.041 0.000 1.217 97 W CB 0.621 30.054 29.460 -0.045 0.000 1.306 97 W HN 0.583 nan 8.180 nan 0.000 0.532 98 D N 2.724 123.042 120.400 -0.137 0.000 2.811 98 D HA -0.162 4.444 4.640 -0.058 0.000 0.231 98 D C 1.502 177.621 176.300 -0.302 0.000 1.157 98 D CA 2.866 56.721 54.000 -0.243 0.000 0.716 98 D CB -1.293 39.315 40.800 -0.320 0.000 1.077 98 D HN 1.751 nan 8.370 nan 0.000 0.428 99 G N -0.898 107.765 108.800 -0.229 0.000 2.189 99 G HA2 -0.388 3.538 3.960 -0.058 0.000 0.267 99 G HA3 -0.388 3.538 3.960 -0.058 0.000 0.267 99 G C 0.385 175.110 174.900 -0.292 0.000 0.975 99 G CA 1.088 46.066 45.100 -0.204 0.000 0.644 99 G HN 0.540 nan 8.290 nan 0.000 0.537 100 K N -0.134 119.949 120.400 -0.527 0.000 2.168 100 K HA 0.741 5.026 4.320 -0.058 0.000 0.239 100 K C -0.067 176.261 176.600 -0.452 0.000 0.999 100 K CA -0.053 55.856 56.287 -0.630 0.000 0.900 100 K CB 1.962 33.777 32.500 -1.142 0.000 1.111 100 K HN 0.486 nan 8.250 nan 0.000 0.452 101 S N 0.142 115.714 115.700 -0.212 0.000 2.543 101 S HA 0.313 4.749 4.470 -0.058 0.000 0.271 101 S C -1.309 173.410 174.600 0.199 0.000 1.148 101 S CA -0.607 57.647 58.200 0.090 0.000 0.914 101 S CB 1.974 65.197 63.200 0.039 0.000 1.096 101 S HN 0.552 nan 8.310 nan 0.000 0.471 102 T N 2.336 117.088 114.554 0.331 0.000 2.887 102 T HA 0.709 5.024 4.350 -0.058 0.000 0.288 102 T C -0.996 173.778 174.700 0.124 0.000 1.021 102 T CA -0.200 62.045 62.100 0.242 0.000 1.000 102 T CB 1.587 70.642 68.868 0.311 0.000 1.034 102 T HN 0.707 nan 8.240 nan 0.000 0.467 103 T N 4.872 119.485 114.554 0.098 0.000 2.779 103 T HA 0.580 4.895 4.350 -0.058 0.000 0.280 103 T C -0.357 174.334 174.700 -0.016 0.000 0.987 103 T CA -0.396 61.722 62.100 0.030 0.000 0.966 103 T CB 0.355 69.244 68.868 0.036 0.000 0.933 103 T HN 0.503 nan 8.240 nan 0.000 0.442 104 I N 3.482 124.011 120.570 -0.068 0.000 2.354 104 I HA 0.376 4.512 4.170 -0.058 0.000 0.286 104 I C 0.170 176.275 176.117 -0.021 0.000 1.007 104 I CA -0.717 60.535 61.300 -0.080 0.000 1.167 104 I CB 1.159 39.066 38.000 -0.155 0.000 1.320 104 I HN 0.270 nan 8.210 nan 0.000 0.458 105 K N 6.767 127.154 120.400 -0.020 0.000 2.185 105 K HA 0.593 4.878 4.320 -0.058 0.000 0.269 105 K C -0.605 175.994 176.600 -0.001 0.000 0.987 105 K CA -0.759 55.528 56.287 -0.001 0.000 0.865 105 K CB 1.632 34.137 32.500 0.009 0.000 1.090 105 K HN 0.478 nan 8.250 nan 0.000 0.450 106 R N 3.165 123.668 120.500 0.006 0.000 2.343 106 R HA 0.255 4.560 4.340 -0.058 0.000 0.320 106 R C -0.438 175.995 176.300 0.222 0.000 0.956 106 R CA -0.759 55.370 56.100 0.047 0.000 0.836 106 R CB 1.349 31.626 30.300 -0.039 0.000 1.151 106 R HN 0.597 nan 8.270 nan 0.000 0.450 107 K N 1.874 122.368 120.400 0.156 0.000 2.400 107 K HA 0.543 4.828 4.320 -0.058 0.000 0.246 107 K C -0.529 176.012 176.600 -0.098 0.000 0.995 107 K CA -1.239 55.126 56.287 0.129 0.000 0.840 107 K CB 1.844 34.378 32.500 0.058 0.000 1.293 107 K HN 0.116 nan 8.250 nan 0.000 0.445 108 R N 1.378 121.720 120.500 -0.262 0.000 2.294 108 R HA 0.282 4.587 4.340 -0.058 0.000 0.319 108 R C -0.957 175.244 176.300 -0.165 0.000 0.984 108 R CA -0.385 55.513 56.100 -0.337 0.000 0.861 108 R CB 1.132 31.136 30.300 -0.493 0.000 1.104 108 R HN 0.837 nan 8.270 nan 0.000 0.451 109 E N 2.809 122.942 120.200 -0.111 0.000 2.281 109 E HA 0.167 4.482 4.350 -0.058 0.000 0.266 109 E C -0.622 175.963 176.600 -0.024 0.000 0.893 109 E CA -0.388 55.980 56.400 -0.054 0.000 0.798 109 E CB 0.825 30.503 29.700 -0.038 0.000 1.245 109 E HN 0.496 nan 8.360 nan 0.000 0.410 110 D N 2.408 122.800 120.400 -0.014 0.000 4.072 110 D HA -0.273 4.333 4.640 -0.058 0.000 0.146 110 D C 0.432 176.750 176.300 0.029 0.000 0.777 110 D CA 2.193 56.197 54.000 0.007 0.000 1.099 110 D CB -0.601 40.207 40.800 0.013 0.000 0.497 110 D HN 0.755 nan 8.370 nan 0.000 0.483 111 D N 1.125 121.561 120.400 0.060 0.000 2.538 111 D HA 0.164 4.770 4.640 -0.058 0.000 0.231 111 D C -0.144 176.281 176.300 0.208 0.000 1.229 111 D CA -0.052 54.026 54.000 0.129 0.000 0.828 111 D CB -0.020 40.841 40.800 0.102 0.000 1.035 111 D HN 0.289 nan 8.370 nan 0.000 0.495 112 K N 0.172 120.632 120.400 0.100 0.000 2.118 112 K HA 0.508 4.793 4.320 -0.058 0.000 0.254 112 K C -0.860 175.656 176.600 -0.139 0.000 0.961 112 K CA -1.218 55.113 56.287 0.073 0.000 0.876 112 K CB 2.150 34.669 32.500 0.032 0.000 1.077 112 K HN -0.068 nan 8.250 nan 0.000 0.440 113 L N 2.316 123.371 121.223 -0.279 0.000 2.272 113 L HA 0.313 4.618 4.340 -0.058 0.000 0.289 113 L C -1.196 175.583 176.870 -0.152 0.000 1.032 113 L CA -0.522 54.008 54.840 -0.516 0.000 0.810 113 L CB 1.529 42.891 42.059 -1.162 0.000 1.205 113 L HN 0.366 nan 8.230 nan 0.000 0.422 114 V N 5.943 125.794 119.914 -0.105 0.000 2.459 114 V HA 0.545 4.630 4.120 -0.058 0.000 0.295 114 V C -0.439 175.649 176.094 -0.010 0.000 1.029 114 V CA -0.690 61.595 62.300 -0.025 0.000 0.874 114 V CB 1.891 33.700 31.823 -0.024 0.000 0.985 114 V HN 0.498 nan 8.190 nan 0.000 0.438 115 V N 4.220 124.142 119.914 0.014 0.000 2.378 115 V HA 0.438 4.524 4.120 -0.058 0.000 0.288 115 V C -0.091 175.983 176.094 -0.033 0.000 1.016 115 V CA -0.572 61.725 62.300 -0.005 0.000 0.840 115 V CB 1.583 33.423 31.823 0.028 0.000 0.994 115 V HN 0.948 nan 8.190 nan 0.000 0.431 116 E N 3.929 124.103 120.200 -0.043 0.000 2.113 116 E HA 0.423 4.739 4.350 -0.058 0.000 0.273 116 E C -1.245 175.291 176.600 -0.106 0.000 0.924 116 E CA -0.485 55.881 56.400 -0.058 0.000 0.764 116 E CB 1.154 30.837 29.700 -0.028 0.000 1.104 116 E HN 0.790 nan 8.360 nan 0.000 0.406 117 C N 4.406 123.587 119.300 -0.198 0.000 2.295 117 C HA 0.583 5.009 4.460 -0.058 0.000 0.331 117 C C -0.117 174.730 174.990 -0.239 0.000 1.280 117 C CA -0.868 57.912 59.018 -0.397 0.000 1.746 117 C CB 0.197 27.355 27.740 -0.970 0.000 2.328 117 C HN 0.459 nan 8.230 nan 0.000 0.521 118 V N 4.614 124.521 119.914 -0.013 0.000 2.540 118 V HA 0.685 4.770 4.120 -0.058 0.000 0.302 118 V C -0.327 175.947 176.094 0.300 0.000 1.035 118 V CA -0.293 62.089 62.300 0.136 0.000 0.873 118 V CB 1.692 33.558 31.823 0.072 0.000 0.992 118 V HN 0.887 nan 8.190 nan 0.000 0.428 119 M N 5.464 125.241 119.600 0.294 0.000 2.183 119 M HA 0.540 4.986 4.480 -0.058 0.000 0.277 119 M C -0.257 176.097 176.300 0.091 0.000 0.995 119 M CA -0.010 55.400 55.300 0.183 0.000 0.969 119 M CB 0.873 33.526 32.600 0.088 0.000 1.659 119 M HN 0.699 nan 8.290 nan 0.000 0.462 120 K N 2.231 122.664 120.400 0.054 0.000 1.751 120 K HA -0.243 4.042 4.320 -0.058 0.000 0.134 120 K C 0.680 177.302 176.600 0.036 0.000 1.167 120 K CA 1.723 58.025 56.287 0.024 0.000 0.330 120 K CB -1.616 30.885 32.500 0.001 0.000 0.663 120 K HN 0.970 nan 8.250 nan 0.000 0.817 121 G N 0.796 109.614 108.800 0.030 0.000 3.042 121 G HA2 0.337 4.262 3.960 -0.058 0.000 0.212 121 G HA3 0.337 4.262 3.960 -0.058 0.000 0.212 121 G C -0.083 174.846 174.900 0.048 0.000 1.166 121 G CA 0.156 45.275 45.100 0.032 0.000 0.767 121 G HN 0.136 nan 8.290 nan 0.000 0.546 122 V N 0.961 120.918 119.914 0.072 0.000 2.427 122 V HA 0.528 4.613 4.120 -0.058 0.000 0.286 122 V C -0.167 176.006 176.094 0.131 0.000 1.034 122 V CA -0.350 62.010 62.300 0.099 0.000 0.893 122 V CB 1.603 33.495 31.823 0.115 0.000 0.982 122 V HN 0.046 nan 8.190 nan 0.000 0.452 123 T N 3.312 117.923 114.554 0.095 0.000 2.840 123 T HA 0.421 4.736 4.350 -0.058 0.000 0.287 123 T C -0.385 174.349 174.700 0.055 0.000 0.991 123 T CA -0.344 61.795 62.100 0.066 0.000 0.964 123 T CB 1.504 70.395 68.868 0.038 0.000 0.954 123 T HN 0.660 nan 8.240 nan 0.000 0.438 124 S N 2.231 117.941 115.700 0.017 0.000 2.482 124 S HA 0.702 5.137 4.470 -0.058 0.000 0.303 124 S C -0.534 174.054 174.600 -0.020 0.000 1.091 124 S CA -0.482 57.739 58.200 0.036 0.000 1.057 124 S CB 0.892 64.155 63.200 0.104 0.000 1.031 124 S HN 0.632 nan 8.310 nan 0.000 0.485 125 T N 4.886 119.437 114.554 -0.005 0.000 2.792 125 T HA 0.533 4.848 4.350 -0.058 0.000 0.280 125 T C -0.695 173.974 174.700 -0.051 0.000 0.990 125 T CA -0.602 61.480 62.100 -0.028 0.000 0.960 125 T CB 0.921 69.779 68.868 -0.016 0.000 0.939 125 T HN 0.587 nan 8.240 nan 0.000 0.439 126 R N 1.759 122.222 120.500 -0.063 0.000 2.561 126 R HA 0.702 5.008 4.340 -0.058 0.000 0.297 126 R C -1.139 175.138 176.300 -0.038 0.000 0.969 126 R CA -0.752 55.287 56.100 -0.101 0.000 0.879 126 R CB 1.981 32.187 30.300 -0.157 0.000 1.178 126 R HN 0.367 nan 8.270 nan 0.000 0.445 127 V N 3.389 123.241 119.914 -0.104 0.000 2.483 127 V HA 0.452 4.537 4.120 -0.058 0.000 0.295 127 V C -0.978 175.052 176.094 -0.108 0.000 1.035 127 V CA -0.769 61.508 62.300 -0.038 0.000 0.896 127 V CB 1.310 33.116 31.823 -0.030 0.000 0.986 127 V HN 0.607 nan 8.190 nan 0.000 0.447 128 Y N 1.899 122.200 120.300 0.002 0.000 2.391 128 Y HA 0.543 5.060 4.550 -0.055 0.000 0.341 128 Y C 0.284 176.331 175.900 0.244 0.000 0.965 128 Y CA -0.611 57.549 58.100 0.100 0.000 1.067 128 Y CB 1.997 40.515 38.460 0.097 0.000 1.199 128 Y HN 0.640 nan 8.280 nan 0.000 0.450 129 E N 2.243 122.677 120.200 0.391 0.000 2.281 129 E HA 0.506 4.821 4.350 -0.058 0.000 0.262 129 E C -0.712 176.083 176.600 0.324 0.000 0.933 129 E CA -1.338 55.304 56.400 0.402 0.000 0.809 129 E CB 1.699 31.513 29.700 0.191 0.000 1.242 129 E HN 0.469 nan 8.360 nan 0.000 0.418 130 R N 0.591 121.136 120.500 0.074 0.000 2.698 130 R HA 0.157 4.463 4.340 -0.058 0.000 0.266 130 R C 0.122 176.354 176.300 -0.113 0.000 1.026 130 R CA -0.028 55.905 56.100 -0.279 0.000 1.102 130 R CB 0.384 30.440 30.300 -0.407 0.000 0.978 130 R HN 0.527 nan 8.270 nan 0.000 0.436 131 A N 0.000 122.736 122.820 -0.140 0.000 2.254 131 A HA 0.000 4.285 4.320 -0.058 0.000 0.244 131 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 131 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486