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 1b4j_1_L DATA FIRST_RESID 1 DATA SEQUENCE NIVMTQSPKS MYVSIGERVT LScKASENVD TYVSWYQQKP EQSPKLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHcGQ SYNYPFTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.539 175.510 0.049 0.000 1.280 1 N CA 0.000 53.075 53.050 0.041 0.000 0.885 1 N CB 0.000 38.509 38.487 0.037 0.000 1.341 2 I N 3.676 124.280 120.570 0.057 0.000 2.243 2 I HA 0.162 4.331 4.170 -0.001 0.000 0.297 2 I C 0.126 176.273 176.117 0.050 0.000 1.161 2 I CA -0.014 61.324 61.300 0.064 0.000 1.298 2 I CB 0.360 38.412 38.000 0.087 0.000 1.475 2 I HN -0.060 nan 8.210 nan 0.000 0.561 3 V N 6.671 126.614 119.914 0.048 0.000 2.485 3 V HA 0.093 4.212 4.120 -0.001 0.000 0.287 3 V C 0.675 176.791 176.094 0.037 0.000 1.022 3 V CA 0.076 62.403 62.300 0.045 0.000 1.067 3 V CB 0.091 31.942 31.823 0.047 0.000 0.967 3 V HN 0.511 nan 8.190 nan 0.000 0.479 4 M N 4.434 124.050 119.600 0.026 0.000 2.318 4 M HA 0.476 4.956 4.480 -0.001 0.000 0.347 4 M C -0.113 176.210 176.300 0.038 0.000 1.175 4 M CA -0.047 55.255 55.300 0.004 0.000 1.075 4 M CB 1.355 33.925 32.600 -0.051 0.000 1.614 4 M HN 0.584 nan 8.290 nan 0.000 0.456 5 T N 2.914 117.498 114.554 0.049 0.000 2.928 5 T HA 0.484 4.834 4.350 -0.001 0.000 0.296 5 T C -0.348 174.408 174.700 0.093 0.000 1.000 5 T CA -0.801 61.343 62.100 0.074 0.000 0.989 5 T CB 2.078 70.990 68.868 0.073 0.000 1.005 5 T HN 0.500 nan 8.240 nan 0.000 0.442 6 Q N 1.151 121.017 119.800 0.110 0.000 2.215 6 Q HA 0.819 5.158 4.340 -0.001 0.000 0.256 6 Q C -0.714 175.366 176.000 0.133 0.000 0.972 6 Q CA -0.948 54.941 55.803 0.143 0.000 0.889 6 Q CB 2.102 30.941 28.738 0.168 0.000 1.281 6 Q HN 0.546 nan 8.270 nan 0.000 0.456 7 S N 1.217 117.003 115.700 0.144 0.000 2.562 7 S HA 0.440 4.910 4.470 -0.001 0.000 0.274 7 S C -2.613 172.056 174.600 0.115 0.000 1.160 7 S CA -0.903 57.367 58.200 0.116 0.000 0.933 7 S CB 1.520 64.778 63.200 0.097 0.000 1.100 7 S HN 0.424 nan 8.310 nan 0.000 0.468 8 P HA 0.335 nan 4.420 nan 0.000 0.289 8 P C 0.343 177.711 177.300 0.112 0.000 1.299 8 P CA -0.371 62.788 63.100 0.099 0.000 0.766 8 P CB 0.734 32.493 31.700 0.097 0.000 1.226 9 K N -0.846 119.617 120.400 0.105 0.000 2.116 9 K HA 0.071 4.391 4.320 -0.001 0.000 0.203 9 K C 0.693 177.361 176.600 0.113 0.000 1.052 9 K CA 1.046 57.397 56.287 0.107 0.000 0.952 9 K CB -0.182 32.375 32.500 0.094 0.000 0.729 9 K HN 0.406 nan 8.250 nan 0.000 0.446 10 S N -0.055 115.718 115.700 0.122 0.000 2.603 10 S HA 0.462 4.932 4.470 -0.001 0.000 0.274 10 S C -1.359 173.348 174.600 0.179 0.000 1.168 10 S CA -0.717 57.562 58.200 0.131 0.000 0.963 10 S CB 0.818 64.092 63.200 0.123 0.000 1.078 10 S HN 0.183 nan 8.310 nan 0.000 0.477 11 M N 4.419 124.122 119.600 0.171 0.000 2.465 11 M HA 0.570 5.049 4.480 -0.001 0.000 0.316 11 M C -1.984 174.472 176.300 0.260 0.000 1.121 11 M CA -0.636 54.798 55.300 0.224 0.000 0.934 11 M CB 1.367 34.051 32.600 0.139 0.000 1.692 11 M HN 0.741 nan 8.290 nan 0.000 0.444 12 Y N 3.557 123.908 120.300 0.086 0.000 2.341 12 Y HA 0.503 5.053 4.550 -0.001 0.000 0.340 12 Y C 0.071 176.022 175.900 0.085 0.000 0.997 12 Y CA -0.669 57.498 58.100 0.112 0.000 1.149 12 Y CB 1.018 39.566 38.460 0.147 0.000 1.171 12 Y HN 0.443 nan 8.280 nan 0.000 0.494 13 V N -0.422 119.611 119.914 0.199 0.000 3.019 13 V HA 0.796 4.916 4.120 -0.001 0.000 0.317 13 V C -0.285 175.872 176.094 0.104 0.000 1.094 13 V CA -0.988 61.384 62.300 0.120 0.000 1.000 13 V CB 2.018 33.877 31.823 0.060 0.000 1.060 13 V HN 0.590 nan 8.190 nan 0.000 0.443 14 S N 2.399 118.139 115.700 0.067 0.000 2.489 14 S HA 0.604 5.074 4.470 -0.001 0.000 0.291 14 S C -0.177 174.436 174.600 0.022 0.000 1.151 14 S CA -0.349 57.880 58.200 0.047 0.000 1.082 14 S CB 1.283 64.505 63.200 0.038 0.000 1.019 14 S HN 0.967 nan 8.310 nan 0.000 0.492 15 I N 3.176 123.755 120.570 0.016 0.000 2.906 15 I HA 0.247 4.417 4.170 -0.001 0.000 0.302 15 I C 1.003 177.118 176.117 -0.004 0.000 1.220 15 I CA 1.481 62.785 61.300 0.006 0.000 1.441 15 I CB -0.476 37.526 38.000 0.004 0.000 1.336 15 I HN 0.983 nan 8.210 nan 0.000 0.565 16 G N 5.200 113.992 108.800 -0.014 0.000 2.422 16 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.290 16 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.290 16 G C -0.370 174.513 174.900 -0.028 0.000 1.059 16 G CA 0.319 45.405 45.100 -0.024 0.000 1.242 16 G HN 1.169 nan 8.290 nan 0.000 0.520 17 E N -0.620 119.556 120.200 -0.041 0.000 2.347 17 E HA 0.499 4.849 4.350 -0.001 0.000 0.285 17 E C -0.002 176.556 176.600 -0.071 0.000 0.925 17 E CA -1.259 55.115 56.400 -0.043 0.000 0.779 17 E CB 1.069 30.756 29.700 -0.022 0.000 1.233 17 E HN 0.474 nan 8.360 nan 0.000 0.414 18 R N 3.001 123.454 120.500 -0.079 0.000 2.404 18 R HA 0.276 4.616 4.340 -0.001 0.000 0.315 18 R C -1.111 175.127 176.300 -0.104 0.000 1.032 18 R CA -0.256 55.779 56.100 -0.109 0.000 0.992 18 R CB 0.800 31.043 30.300 -0.096 0.000 0.959 18 R HN 0.439 nan 8.270 nan 0.000 0.428 19 V N 3.933 123.762 119.914 -0.140 0.000 2.815 19 V HA 0.490 4.610 4.120 -0.001 0.000 0.314 19 V C -0.843 175.157 176.094 -0.157 0.000 1.064 19 V CA -0.370 61.857 62.300 -0.122 0.000 0.952 19 V CB 2.610 34.370 31.823 -0.106 0.000 1.020 19 V HN 0.949 nan 8.190 nan 0.000 0.439 20 T N 6.987 121.473 114.554 -0.114 0.000 2.847 20 T HA 0.591 4.940 4.350 -0.001 0.000 0.291 20 T C -0.934 173.718 174.700 -0.081 0.000 0.998 20 T CA -0.220 61.808 62.100 -0.120 0.000 0.967 20 T CB 0.933 69.752 68.868 -0.081 0.000 0.954 20 T HN 0.381 nan 8.240 nan 0.000 0.441 21 L N 2.361 123.513 121.223 -0.118 0.000 2.343 21 L HA 0.660 4.999 4.340 -0.001 0.000 0.275 21 L C 0.665 177.595 176.870 0.101 0.000 1.056 21 L CA -0.174 54.659 54.840 -0.011 0.000 0.804 21 L CB 1.437 43.477 42.059 -0.032 0.000 1.203 21 L HN 0.522 nan 8.230 nan 0.000 0.440 22 S N -0.096 115.719 115.700 0.192 0.000 2.621 22 S HA 0.748 5.218 4.470 -0.001 0.000 0.302 22 S C -1.098 173.701 174.600 0.332 0.000 1.093 22 S CA -0.551 57.799 58.200 0.249 0.000 1.017 22 S CB 1.843 65.137 63.200 0.155 0.000 1.077 22 S HN 0.709 nan 8.310 nan 0.000 0.517 23 c N 2.274 121.072 118.600 0.329 0.000 3.006 23 c HA 0.699 5.269 4.570 -0.001 0.000 0.359 23 c C -2.239 172.006 174.090 0.257 0.000 1.103 23 c CA -0.838 55.636 56.329 0.242 0.000 1.286 23 c CB 0.575 43.164 42.510 0.131 0.000 1.694 23 c HN 0.961 nan 8.230 nan 0.000 0.511 24 K N 4.277 124.782 120.400 0.174 0.000 2.541 24 K HA 0.744 5.063 4.320 -0.001 0.000 0.250 24 K C -0.293 176.384 176.600 0.129 0.000 0.950 24 K CA -0.112 56.282 56.287 0.179 0.000 0.805 24 K CB 1.498 34.071 32.500 0.121 0.000 1.166 24 K HN 0.871 nan 8.250 nan 0.000 0.430 25 A N 1.127 124.044 122.820 0.161 0.000 2.366 25 A HA 0.231 4.550 4.320 -0.001 0.000 0.249 25 A C 1.296 178.928 177.584 0.080 0.000 1.084 25 A CA 0.060 52.152 52.037 0.091 0.000 0.794 25 A CB 0.765 19.833 19.000 0.113 0.000 1.034 25 A HN 0.757 nan 8.150 nan 0.000 0.491 26 S N -0.227 115.510 115.700 0.062 0.000 2.377 26 S HA -0.014 4.456 4.470 -0.001 0.000 0.223 26 S C 0.682 175.319 174.600 0.061 0.000 1.030 26 S CA 1.313 59.548 58.200 0.059 0.000 0.970 26 S CB -0.340 62.893 63.200 0.054 0.000 0.830 26 S HN 0.790 nan 8.310 nan 0.000 0.473 27 E N 0.897 121.139 120.200 0.071 0.000 2.359 27 E HA 0.305 4.654 4.350 -0.001 0.000 0.266 27 E C -1.291 175.350 176.600 0.068 0.000 0.920 27 E CA -0.916 55.529 56.400 0.074 0.000 0.788 27 E CB 0.313 30.069 29.700 0.092 0.000 1.279 27 E HN 0.272 nan 8.360 nan 0.000 0.438 28 N N 0.427 119.156 118.700 0.049 0.000 2.359 28 N HA 0.005 4.745 4.740 -0.001 0.000 0.261 28 N C 0.640 176.079 175.510 -0.118 0.000 1.267 28 N CA 0.247 53.297 53.050 0.001 0.000 0.864 28 N CB 0.783 39.267 38.487 -0.005 0.000 1.063 28 N HN 0.350 nan 8.380 nan 0.000 0.474 29 V N -0.963 118.849 119.914 -0.171 0.000 3.176 29 V HA 0.108 4.228 4.120 -0.001 0.000 0.332 29 V C 0.137 175.968 176.094 -0.438 0.000 1.414 29 V CA -0.531 61.467 62.300 -0.504 0.000 1.133 29 V CB -0.295 31.428 31.823 -0.166 0.000 1.088 29 V HN 0.725 nan 8.190 nan 0.000 0.473 30 D N 1.949 122.207 120.400 -0.236 0.000 3.164 30 D HA -0.245 4.394 4.640 -0.001 0.000 0.200 30 D C 0.837 177.122 176.300 -0.025 0.000 1.222 30 D CA 1.607 55.556 54.000 -0.084 0.000 0.871 30 D CB -1.167 39.587 40.800 -0.077 0.000 0.831 30 D HN 0.794 nan 8.370 nan 0.000 0.389 31 T N 1.290 115.907 114.554 0.106 0.000 4.093 31 T HA -0.326 4.023 4.350 -0.001 0.000 0.334 31 T C 0.611 175.249 174.700 -0.104 0.000 0.773 31 T CA 1.362 63.509 62.100 0.079 0.000 1.900 31 T CB -1.720 67.089 68.868 -0.099 0.000 1.911 31 T HN 0.574 nan 8.240 nan 0.000 0.844 32 Y N -0.592 119.671 120.300 -0.061 0.000 2.462 32 Y HA 0.357 4.907 4.550 -0.000 0.000 0.261 32 Y C 1.393 177.114 175.900 -0.298 0.000 1.146 32 Y CA -0.325 57.684 58.100 -0.152 0.000 1.283 32 Y CB 0.795 39.181 38.460 -0.124 0.000 1.090 32 Y HN 0.224 nan 8.280 nan 0.000 0.526 33 V N 2.281 121.949 119.914 -0.410 0.000 2.485 33 V HA 0.035 4.155 4.120 -0.001 0.000 0.287 33 V C 0.353 176.152 176.094 -0.492 0.000 1.022 33 V CA -0.115 61.762 62.300 -0.706 0.000 1.067 33 V CB -0.055 30.843 31.823 -1.543 0.000 0.967 33 V HN 0.279 nan 8.190 nan 0.000 0.479 34 S N 4.302 119.720 115.700 -0.469 0.000 2.681 34 S HA 0.762 5.231 4.470 -0.001 0.000 0.299 34 S C -1.227 172.995 174.600 -0.630 0.000 1.113 34 S CA -0.889 57.085 58.200 -0.377 0.000 1.013 34 S CB 1.403 64.431 63.200 -0.287 0.000 1.076 34 S HN 0.540 nan 8.310 nan 0.000 0.534 35 W N 0.036 121.094 121.300 -0.403 0.000 2.736 35 W HA 0.641 5.301 4.660 -0.000 0.000 0.335 35 W C -1.498 174.728 176.519 -0.488 0.000 1.059 35 W CA -0.601 56.582 57.345 -0.271 0.000 1.226 35 W CB 1.119 30.563 29.460 -0.027 0.000 1.416 35 W HN 0.612 nan 8.180 nan 0.000 0.505 36 Y N 1.317 121.883 120.300 0.442 0.000 2.425 36 Y HA 0.348 4.898 4.550 -0.001 0.000 0.344 36 Y C -0.022 176.054 175.900 0.293 0.000 0.969 36 Y CA -1.381 56.912 58.100 0.322 0.000 1.052 36 Y CB 2.000 40.635 38.460 0.291 0.000 1.215 36 Y HN 0.281 nan 8.280 nan 0.000 0.451 37 Q N 3.585 123.545 119.800 0.266 0.000 2.293 37 Q HA 0.378 4.718 4.340 -0.001 0.000 0.261 37 Q C -1.452 174.555 176.000 0.011 0.000 0.960 37 Q CA -0.753 55.041 55.803 -0.016 0.000 0.882 37 Q CB 1.875 30.588 28.738 -0.040 0.000 1.275 37 Q HN 0.864 nan 8.270 nan 0.000 0.445 38 Q N 4.020 123.776 119.800 -0.074 0.000 2.269 38 Q HA 0.338 4.677 4.340 -0.001 0.000 0.263 38 Q C -1.556 174.419 176.000 -0.041 0.000 0.983 38 Q CA -0.508 55.297 55.803 0.004 0.000 0.777 38 Q CB 1.549 30.356 28.738 0.114 0.000 1.273 38 Q HN 0.529 nan 8.270 nan 0.000 0.440 39 K N 4.505 124.890 120.400 -0.026 0.000 2.144 39 K HA 0.278 4.597 4.320 -0.001 0.000 0.270 39 K C -1.619 174.978 176.600 -0.005 0.000 1.005 39 K CA -1.790 54.484 56.287 -0.023 0.000 0.932 39 K CB 1.093 33.584 32.500 -0.014 0.000 1.021 39 K HN 0.427 nan 8.250 nan 0.000 0.462 40 P HA -0.352 nan 4.420 nan 0.000 0.221 40 P C 0.953 178.253 177.300 0.001 0.000 1.160 40 P CA 1.702 64.805 63.100 0.004 0.000 0.933 40 P CB 0.275 31.976 31.700 0.001 0.000 0.793 41 E N 0.266 120.465 120.200 -0.002 0.000 2.107 41 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 41 E C 0.847 177.444 176.600 -0.005 0.000 0.982 41 E CA 0.802 57.200 56.400 -0.003 0.000 0.809 41 E CB -0.192 29.506 29.700 -0.003 0.000 0.756 41 E HN 0.378 nan 8.360 nan 0.000 0.459 42 Q N 0.537 120.336 119.800 -0.002 0.000 2.382 42 Q HA 0.129 4.469 4.340 -0.001 0.000 0.229 42 Q C 0.054 176.051 176.000 -0.006 0.000 1.006 42 Q CA -0.148 55.654 55.803 -0.001 0.000 0.916 42 Q CB 1.191 29.932 28.738 0.005 0.000 1.235 42 Q HN 0.092 nan 8.270 nan 0.000 0.512 43 S N 0.095 115.790 115.700 -0.008 0.000 2.654 43 S HA 0.615 5.085 4.470 -0.001 0.000 0.283 43 S C -2.394 172.205 174.600 -0.002 0.000 1.180 43 S CA -1.513 56.671 58.200 -0.026 0.000 1.021 43 S CB 0.843 64.022 63.200 -0.034 0.000 1.018 43 S HN 0.280 nan 8.310 nan 0.000 0.532 44 P HA 0.120 nan 4.420 nan 0.000 0.269 44 P C -0.818 176.560 177.300 0.130 0.000 1.205 44 P CA 0.023 63.159 63.100 0.061 0.000 0.780 44 P CB 0.295 31.967 31.700 -0.047 0.000 0.858 45 K N 1.776 122.319 120.400 0.239 0.000 2.482 45 K HA 0.375 4.694 4.320 -0.001 0.000 0.251 45 K C -1.341 175.457 176.600 0.330 0.000 0.936 45 K CA -0.743 55.684 56.287 0.235 0.000 0.791 45 K CB 1.073 33.652 32.500 0.132 0.000 1.213 45 K HN 0.316 nan 8.250 nan 0.000 0.428 46 L N 7.468 128.866 121.223 0.291 0.000 2.313 46 L HA 0.200 4.540 4.340 -0.001 0.000 0.282 46 L C -0.152 176.817 176.870 0.164 0.000 1.092 46 L CA 0.154 55.055 54.840 0.102 0.000 0.831 46 L CB 0.592 42.599 42.059 -0.086 0.000 1.159 46 L HN 0.938 nan 8.230 nan 0.000 0.442 47 L N 5.712 126.993 121.223 0.097 0.000 2.547 47 L HA 0.281 4.621 4.340 -0.001 0.000 0.218 47 L C 0.117 177.093 176.870 0.176 0.000 1.048 47 L CA 0.207 55.115 54.840 0.113 0.000 0.859 47 L CB 0.575 42.621 42.059 -0.023 0.000 1.128 47 L HN 0.467 nan 8.230 nan 0.000 0.483 48 I N 0.169 120.834 120.570 0.158 0.000 2.466 48 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 48 I C -0.891 175.318 176.117 0.153 0.000 1.026 48 I CA -0.600 60.814 61.300 0.189 0.000 1.078 48 I CB 1.560 39.717 38.000 0.263 0.000 1.249 48 I HN 0.008 nan 8.210 nan 0.000 0.429 49 Y N 4.137 124.444 120.300 0.012 0.000 2.659 49 Y HA 0.894 5.443 4.550 -0.001 0.000 0.333 49 Y C 0.653 176.542 175.900 -0.018 0.000 1.064 49 Y CA -0.347 57.714 58.100 -0.064 0.000 1.141 49 Y CB 0.730 39.125 38.460 -0.107 0.000 1.316 49 Y HN 0.839 nan 8.280 nan 0.000 0.509 50 G N 0.554 109.352 108.800 -0.004 0.000 2.564 50 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.273 50 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.273 50 G C 0.620 175.456 174.900 -0.106 0.000 1.242 50 G CA 1.082 46.082 45.100 -0.167 0.000 0.951 50 G HN 1.735 nan 8.290 nan 0.000 0.564 51 A N -1.295 121.486 122.820 -0.065 0.000 2.035 51 A HA 0.597 4.917 4.320 -0.001 0.000 0.208 51 A C 1.394 179.062 177.584 0.140 0.000 1.206 51 A CA 1.953 54.069 52.037 0.132 0.000 0.773 51 A CB 0.103 19.233 19.000 0.218 0.000 0.878 51 A HN 2.203 nan 8.150 nan 0.000 0.469 52 S N 0.922 116.617 115.700 -0.010 0.000 2.312 52 S HA 0.470 4.940 4.470 -0.001 0.000 0.173 52 S C -1.137 173.384 174.600 -0.132 0.000 1.488 52 S CA -0.743 57.439 58.200 -0.030 0.000 1.239 52 S CB -0.110 63.078 63.200 -0.020 0.000 1.215 52 S HN 0.335 nan 8.310 nan 0.000 0.438 53 N N 1.861 120.444 118.700 -0.196 0.000 2.571 53 N HA 0.190 4.930 4.740 -0.001 0.000 0.286 53 N C -0.995 174.478 175.510 -0.061 0.000 1.138 53 N CA -0.462 52.412 53.050 -0.294 0.000 0.859 53 N CB 1.800 39.702 38.487 -0.976 0.000 1.414 53 N HN 0.376 nan 8.380 nan 0.000 0.529 54 R N 2.291 122.815 120.500 0.039 0.000 2.606 54 R HA -0.010 4.330 4.340 -0.001 0.000 0.276 54 R C -0.165 176.263 176.300 0.213 0.000 1.416 54 R CA -0.074 56.097 56.100 0.117 0.000 1.064 54 R CB -0.437 29.910 30.300 0.079 0.000 1.117 54 R HN 0.444 nan 8.270 nan 0.000 0.543 55 Y N 1.912 122.325 120.300 0.188 0.000 2.993 55 Y HA -0.202 4.348 4.550 -0.001 0.000 0.340 55 Y C 0.468 176.429 175.900 0.103 0.000 1.273 55 Y CA 0.522 58.753 58.100 0.217 0.000 1.545 55 Y CB 0.392 38.959 38.460 0.178 0.000 1.275 55 Y HN 0.457 nan 8.280 nan 0.000 0.617 56 T N 5.700 119.858 114.554 -0.659 0.000 2.596 56 T HA 0.246 4.596 4.350 -0.001 0.000 0.252 56 T C 0.937 175.378 174.700 -0.431 0.000 1.033 56 T CA 1.771 63.539 62.100 -0.552 0.000 1.215 56 T CB -0.947 67.537 68.868 -0.639 0.000 1.011 56 T HN 1.283 nan 8.240 nan 0.000 0.498 57 G N 2.240 110.924 108.800 -0.195 0.000 2.134 57 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.209 57 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.209 57 G C 0.025 174.883 174.900 -0.070 0.000 0.993 57 G CA -0.295 44.735 45.100 -0.118 0.000 0.669 57 G HN 0.793 nan 8.290 nan 0.000 0.519 58 V N 2.501 122.386 119.914 -0.048 0.000 2.481 58 V HA 0.586 4.706 4.120 -0.001 0.000 0.286 58 V C -1.096 175.010 176.094 0.020 0.000 1.042 58 V CA -1.434 60.844 62.300 -0.035 0.000 0.928 58 V CB 1.664 33.482 31.823 -0.008 0.000 0.986 58 V HN 0.275 nan 8.190 nan 0.000 0.462 59 P HA 0.117 nan 4.420 nan 0.000 0.275 59 P C 0.281 177.685 177.300 0.172 0.000 1.228 59 P CA -0.075 63.103 63.100 0.130 0.000 0.786 59 P CB 0.975 32.795 31.700 0.201 0.000 0.927 60 D N 2.108 122.570 120.400 0.103 0.000 2.271 60 D HA -0.221 4.419 4.640 -0.001 0.000 0.207 60 D C 1.931 178.276 176.300 0.075 0.000 0.983 60 D CA 0.948 54.993 54.000 0.075 0.000 0.878 60 D CB -0.114 40.708 40.800 0.037 0.000 0.920 60 D HN 0.369 nan 8.370 nan 0.000 0.479 61 R N -0.973 119.587 120.500 0.100 0.000 2.211 61 R HA -0.112 4.227 4.340 -0.001 0.000 0.240 61 R C -0.297 175.921 176.300 -0.138 0.000 1.144 61 R CA 0.676 56.776 56.100 0.000 0.000 0.992 61 R CB -0.265 30.056 30.300 0.035 0.000 0.869 61 R HN 0.121 nan 8.270 nan 0.000 0.462 62 F N 0.737 120.659 119.950 -0.046 0.000 2.411 62 F HA 0.294 4.821 4.527 -0.001 0.000 0.352 62 F C 0.243 175.991 175.800 -0.087 0.000 1.123 62 F CA -0.388 57.564 58.000 -0.079 0.000 1.044 62 F CB 1.998 40.971 39.000 -0.046 0.000 1.135 62 F HN -0.070 nan 8.300 nan 0.000 0.461 63 T N 0.291 114.840 114.554 -0.008 0.000 2.903 63 T HA 0.890 5.240 4.350 -0.001 0.000 0.299 63 T C -0.427 174.215 174.700 -0.098 0.000 1.093 63 T CA -0.812 61.267 62.100 -0.035 0.000 1.002 63 T CB 1.854 70.690 68.868 -0.053 0.000 1.127 63 T HN 0.777 nan 8.240 nan 0.000 0.488 64 G N 0.352 109.113 108.800 -0.066 0.000 2.537 64 G HA2 0.749 4.709 3.960 -0.001 0.000 0.308 64 G HA3 0.749 4.709 3.960 -0.001 0.000 0.308 64 G C -0.887 174.008 174.900 -0.008 0.000 1.237 64 G CA -0.681 44.383 45.100 -0.060 0.000 0.968 64 G HN 1.689 nan 8.290 nan 0.000 0.481 65 S N -1.424 114.303 115.700 0.046 0.000 2.560 65 S HA 0.844 5.313 4.470 -0.001 0.000 0.283 65 S C -0.450 174.154 174.600 0.007 0.000 1.141 65 S CA -0.041 58.167 58.200 0.014 0.000 0.902 65 S CB 1.433 64.612 63.200 -0.036 0.000 1.104 65 S HN 2.468 nan 8.310 nan 0.000 0.454 66 G N 0.602 109.332 108.800 -0.118 0.000 2.321 66 G HA2 0.555 4.515 3.960 -0.001 0.000 0.298 66 G HA3 0.555 4.515 3.960 -0.001 0.000 0.298 66 G C -0.450 174.146 174.900 -0.507 0.000 1.385 66 G CA 0.066 44.899 45.100 -0.444 0.000 0.856 66 G HN 1.011 nan 8.290 nan 0.000 0.584 67 S N -1.335 113.945 115.700 -0.701 0.000 3.952 67 S HA 0.549 5.019 4.470 -0.001 0.000 0.211 67 S C 1.897 176.319 174.600 -0.297 0.000 1.098 67 S CA 1.472 59.441 58.200 -0.385 0.000 0.954 67 S CB 0.152 63.219 63.200 -0.221 0.000 1.222 67 S HN 1.499 nan 8.310 nan 0.000 0.585 68 A N 0.611 123.271 122.820 -0.267 0.000 2.010 68 A HA 0.356 4.675 4.320 -0.001 0.000 0.210 68 A C 1.665 179.257 177.584 0.013 0.000 1.479 68 A CA 1.146 53.127 52.037 -0.093 0.000 0.748 68 A CB -0.558 18.401 19.000 -0.067 0.000 1.125 68 A HN 0.402 nan 8.150 nan 0.000 0.522 69 T N -0.685 113.849 114.554 -0.033 0.000 2.975 69 T HA 0.223 4.573 4.350 -0.001 0.000 0.261 69 T C -0.744 174.018 174.700 0.104 0.000 0.984 69 T CA 0.152 62.305 62.100 0.088 0.000 0.911 69 T CB 0.130 69.026 68.868 0.047 0.000 1.127 69 T HN 0.359 nan 8.240 nan 0.000 0.514 70 D N 0.381 120.706 120.400 -0.125 0.000 2.502 70 D HA 0.597 5.237 4.640 -0.001 0.000 0.249 70 D C -1.307 174.784 176.300 -0.349 0.000 1.092 70 D CA -0.414 53.543 54.000 -0.072 0.000 0.839 70 D CB 1.036 41.803 40.800 -0.054 0.000 1.264 70 D HN -0.060 nan 8.370 nan 0.000 0.511 71 F N 0.561 120.575 119.950 0.107 0.000 2.640 71 F HA 0.699 5.226 4.527 -0.001 0.000 0.324 71 F C 0.213 176.175 175.800 0.269 0.000 1.077 71 F CA -0.640 57.479 58.000 0.199 0.000 0.965 71 F CB 2.363 41.517 39.000 0.258 0.000 1.351 71 F HN 0.179 nan 8.300 nan 0.000 0.487 72 T N -0.034 114.789 114.554 0.449 0.000 3.012 72 T HA 0.593 4.942 4.350 -0.001 0.000 0.330 72 T C -1.984 172.592 174.700 -0.207 0.000 1.321 72 T CA -0.673 61.527 62.100 0.167 0.000 1.067 72 T CB 1.517 70.403 68.868 0.029 0.000 1.235 72 T HN 0.638 nan 8.240 nan 0.000 0.479 73 L N 2.141 122.958 121.223 -0.677 0.000 2.305 73 L HA 0.797 5.136 4.340 -0.001 0.000 0.284 73 L C -0.108 176.433 176.870 -0.547 0.000 1.013 73 L CA -0.018 54.222 54.840 -1.000 0.000 0.819 73 L CB 1.771 42.824 42.059 -1.678 0.000 1.227 73 L HN 1.029 nan 8.230 nan 0.000 0.417 74 T N 6.576 120.887 114.554 -0.406 0.000 2.809 74 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 74 T C -0.159 174.310 174.700 -0.385 0.000 1.015 74 T CA -0.422 61.485 62.100 -0.323 0.000 0.954 74 T CB -0.130 68.607 68.868 -0.218 0.000 0.950 74 T HN 0.516 nan 8.240 nan 0.000 0.450 75 I N 4.897 125.185 120.570 -0.471 0.000 2.379 75 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 75 I C 1.576 177.455 176.117 -0.397 0.000 1.063 75 I CA -0.268 60.640 61.300 -0.653 0.000 1.351 75 I CB 1.472 39.068 38.000 -0.673 0.000 1.410 75 I HN 0.634 nan 8.210 nan 0.000 0.505 76 S N 4.261 119.753 115.700 -0.347 0.000 2.515 76 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 76 S C 0.436 174.934 174.600 -0.170 0.000 0.987 76 S CA 0.638 58.712 58.200 -0.210 0.000 0.936 76 S CB -0.074 63.031 63.200 -0.159 0.000 0.766 76 S HN 0.821 nan 8.310 nan 0.000 0.528 77 S N 0.260 115.840 115.700 -0.200 0.000 2.428 77 S HA 0.342 4.812 4.470 -0.001 0.000 0.269 77 S C -0.664 173.856 174.600 -0.133 0.000 1.026 77 S CA -0.916 57.205 58.200 -0.132 0.000 1.019 77 S CB 0.094 63.240 63.200 -0.089 0.000 1.191 77 S HN 0.293 nan 8.310 nan 0.000 0.429 78 V N 0.785 120.635 119.914 -0.105 0.000 3.332 78 V HA 0.621 4.741 4.120 -0.001 0.000 0.305 78 V C 0.433 176.516 176.094 -0.019 0.000 1.114 78 V CA 0.095 62.356 62.300 -0.064 0.000 1.194 78 V CB 0.698 32.504 31.823 -0.030 0.000 1.027 78 V HN 1.113 nan 8.190 nan 0.000 0.492 79 Q N 0.259 120.071 119.800 0.020 0.000 2.738 79 Q HA 0.502 4.842 4.340 -0.001 0.000 0.301 79 Q C 0.701 176.732 176.000 0.052 0.000 0.901 79 Q CA -0.130 55.694 55.803 0.035 0.000 0.756 79 Q CB 1.848 30.612 28.738 0.044 0.000 1.463 79 Q HN 0.890 nan 8.270 nan 0.000 0.432 80 A N 1.144 123.989 122.820 0.041 0.000 1.986 80 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 80 A C 1.435 179.052 177.584 0.055 0.000 1.171 80 A CA 2.349 54.408 52.037 0.037 0.000 0.640 80 A CB -0.378 18.636 19.000 0.024 0.000 0.811 80 A HN 0.744 nan 8.150 nan 0.000 0.451 81 E N -0.241 120.005 120.200 0.076 0.000 2.008 81 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 81 E C 1.594 178.280 176.600 0.144 0.000 0.986 81 E CA 0.967 57.425 56.400 0.095 0.000 0.807 81 E CB -0.322 29.444 29.700 0.109 0.000 0.766 81 E HN 0.492 nan 8.360 nan 0.000 0.450 82 D N 0.670 121.200 120.400 0.217 0.000 2.244 82 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 82 D C 0.173 176.649 176.300 0.294 0.000 1.006 82 D CA 0.878 55.082 54.000 0.340 0.000 0.888 82 D CB -0.247 40.704 40.800 0.252 0.000 0.912 82 D HN 0.013 nan 8.370 nan 0.000 0.452 83 L N 0.077 121.398 121.223 0.164 0.000 2.515 83 L HA 0.350 4.690 4.340 -0.001 0.000 0.281 83 L C 0.522 177.441 176.870 0.081 0.000 1.131 83 L CA 0.213 55.128 54.840 0.125 0.000 0.905 83 L CB -0.073 42.023 42.059 0.062 0.000 1.246 83 L HN 0.022 nan 8.230 nan 0.000 0.463 84 A N 2.814 125.678 122.820 0.073 0.000 3.251 84 A HA 0.543 4.862 4.320 -0.001 0.000 0.303 84 A C -1.440 176.047 177.584 -0.160 0.000 1.144 84 A CA -0.695 51.299 52.037 -0.071 0.000 0.606 84 A CB 0.720 19.634 19.000 -0.143 0.000 1.494 84 A HN 0.356 nan 8.150 nan 0.000 0.653 85 D N 0.001 120.225 120.400 -0.293 0.000 2.192 85 D HA 0.591 5.231 4.640 -0.001 0.000 0.246 85 D C -1.748 174.201 176.300 -0.584 0.000 1.042 85 D CA 0.466 54.288 54.000 -0.298 0.000 0.847 85 D CB 1.367 42.078 40.800 -0.148 0.000 1.186 85 D HN 0.352 nan 8.370 nan 0.000 0.461 86 Y N 1.071 121.297 120.300 -0.124 0.000 2.409 86 Y HA 0.286 4.836 4.550 -0.001 0.000 0.343 86 Y C 0.457 176.273 175.900 -0.140 0.000 0.973 86 Y CA -0.726 57.386 58.100 0.020 0.000 1.064 86 Y CB 1.672 40.255 38.460 0.206 0.000 1.207 86 Y HN 0.260 nan 8.280 nan 0.000 0.452 87 H N 1.094 120.444 119.070 0.467 0.000 2.637 87 H HA 0.380 4.936 4.556 -0.001 0.000 0.363 87 H C -1.042 174.455 175.328 0.282 0.000 1.131 87 H CA -0.885 55.386 56.048 0.372 0.000 1.183 87 H CB 2.314 32.291 29.762 0.358 0.000 1.637 87 H HN 0.738 nan 8.280 nan 0.000 0.531 88 c N 3.124 121.791 118.600 0.111 0.000 2.295 88 c HA 0.744 5.313 4.570 -0.001 0.000 0.331 88 c C 0.918 174.840 174.090 -0.280 0.000 1.280 88 c CA 0.014 56.060 56.329 -0.472 0.000 1.746 88 c CB -0.784 41.338 42.510 -0.646 0.000 2.328 88 c HN 0.937 nan 8.230 nan 0.000 0.521 89 G N 3.676 112.226 108.800 -0.417 0.000 2.938 89 G HA2 0.699 4.659 3.960 -0.001 0.000 0.258 89 G HA3 0.699 4.659 3.960 -0.001 0.000 0.258 89 G C -1.341 173.236 174.900 -0.540 0.000 1.356 89 G CA -0.053 44.720 45.100 -0.546 0.000 1.052 89 G HN 0.883 nan 8.290 nan 0.000 0.550 90 Q N -1.538 117.940 119.800 -0.537 0.000 2.594 90 Q HA 0.447 4.786 4.340 -0.001 0.000 0.278 90 Q C -1.914 173.796 176.000 -0.483 0.000 0.961 90 Q CA -0.544 55.026 55.803 -0.389 0.000 0.844 90 Q CB 1.657 30.241 28.738 -0.257 0.000 1.475 90 Q HN 1.059 nan 8.270 nan 0.000 0.389 91 S N 1.798 117.187 115.700 -0.519 0.000 2.769 91 S HA 0.265 4.734 4.470 -0.001 0.000 0.150 91 S C -1.051 173.127 174.600 -0.703 0.000 1.034 91 S CA -0.235 57.284 58.200 -1.134 0.000 1.096 91 S CB -0.552 61.745 63.200 -1.504 0.000 1.567 91 S HN 0.774 nan 8.310 nan 0.000 0.435 92 Y N 0.765 120.710 120.300 -0.593 0.000 2.710 92 Y HA 0.490 5.040 4.550 -0.000 0.000 0.278 92 Y C -0.665 175.018 175.900 -0.361 0.000 1.014 92 Y CA -0.170 57.486 58.100 -0.740 0.000 1.227 92 Y CB 0.540 38.544 38.460 -0.761 0.000 1.408 92 Y HN 0.588 nan 8.280 nan 0.000 0.580 93 N N 0.557 119.062 118.700 -0.324 0.000 2.452 93 N HA 0.138 4.877 4.740 -0.001 0.000 0.277 93 N C -2.161 173.283 175.510 -0.110 0.000 1.078 93 N CA -0.359 52.494 53.050 -0.329 0.000 0.947 93 N CB 1.203 39.547 38.487 -0.238 0.000 1.655 93 N HN -0.029 nan 8.380 nan 0.000 0.490 94 Y N 2.556 122.792 120.300 -0.106 0.000 2.402 94 Y HA 0.268 4.817 4.550 -0.000 0.000 0.333 94 Y C -1.251 174.577 175.900 -0.121 0.000 1.076 94 Y CA -1.088 56.895 58.100 -0.194 0.000 1.299 94 Y CB 0.166 38.483 38.460 -0.239 0.000 1.197 94 Y HN 0.290 nan 8.280 nan 0.000 0.517 95 P HA 0.258 nan 4.420 nan 0.000 0.282 95 P C -0.848 176.518 177.300 0.110 0.000 1.259 95 P CA -0.455 62.668 63.100 0.038 0.000 0.826 95 P CB 0.966 32.664 31.700 -0.003 0.000 1.064 96 F N 0.484 120.492 119.950 0.096 0.000 2.539 96 F HA 0.317 4.844 4.527 -0.000 0.000 0.340 96 F C 1.474 177.267 175.800 -0.012 0.000 1.185 96 F CA 0.160 58.145 58.000 -0.026 0.000 1.333 96 F CB -0.389 38.590 39.000 -0.035 0.000 1.152 96 F HN 0.305 nan 8.300 nan 0.000 0.602 97 T N -0.975 113.625 114.554 0.076 0.000 2.894 97 T HA 0.724 5.074 4.350 -0.001 0.000 0.309 97 T C -1.121 173.485 174.700 -0.158 0.000 1.208 97 T CA -0.838 61.300 62.100 0.063 0.000 1.016 97 T CB 1.568 70.476 68.868 0.068 0.000 1.192 97 T HN 0.154 nan 8.240 nan 0.000 0.491 98 F N 0.170 120.132 119.950 0.020 0.000 2.575 98 F HA 0.781 5.308 4.527 -0.001 0.000 0.330 98 F C 1.072 176.886 175.800 0.023 0.000 1.056 98 F CA -0.612 57.393 58.000 0.008 0.000 0.964 98 F CB 1.777 40.767 39.000 -0.015 0.000 1.258 98 F HN 1.010 nan 8.300 nan 0.000 0.484 99 G N -0.416 108.515 108.800 0.219 0.000 2.477 99 G HA2 0.383 4.342 3.960 -0.001 0.000 0.304 99 G HA3 0.383 4.342 3.960 -0.001 0.000 0.304 99 G C 0.633 175.673 174.900 0.233 0.000 1.175 99 G CA -0.098 45.100 45.100 0.164 0.000 0.907 99 G HN 0.760 nan 8.290 nan 0.000 0.509 100 S N -0.339 115.470 115.700 0.182 0.000 2.420 100 S HA 0.232 4.702 4.470 -0.001 0.000 0.237 100 S C 1.443 176.200 174.600 0.261 0.000 1.023 100 S CA 1.046 59.358 58.200 0.186 0.000 0.991 100 S CB -0.762 62.518 63.200 0.133 0.000 0.792 100 S HN 2.520 nan 8.310 nan 0.000 0.488 101 G N -0.966 107.987 108.800 0.257 0.000 2.603 101 G HA2 0.234 4.194 3.960 -0.001 0.000 0.686 101 G HA3 0.234 4.194 3.960 -0.001 0.000 0.686 101 G C -0.544 174.416 174.900 0.099 0.000 1.286 101 G CA -0.311 44.883 45.100 0.157 0.000 0.871 101 G HN 1.174 nan 8.290 nan 0.000 0.568 102 T N -0.595 113.989 114.554 0.050 0.000 3.293 102 T HA 0.542 4.891 4.350 -0.001 0.000 0.320 102 T C -0.244 174.530 174.700 0.123 0.000 0.995 102 T CA 0.130 62.299 62.100 0.114 0.000 1.041 102 T CB 0.984 69.951 68.868 0.164 0.000 1.058 102 T HN 0.935 nan 8.240 nan 0.000 0.453 103 K N 3.906 124.360 120.400 0.091 0.000 2.295 103 K HA 0.518 4.837 4.320 -0.001 0.000 0.270 103 K C -0.931 175.731 176.600 0.103 0.000 1.011 103 K CA -0.647 55.685 56.287 0.076 0.000 0.953 103 K CB 0.568 33.095 32.500 0.046 0.000 0.956 103 K HN 0.433 nan 8.250 nan 0.000 0.477 104 L N 3.817 125.105 121.223 0.108 0.000 2.305 104 L HA 0.339 4.679 4.340 -0.001 0.000 0.284 104 L C -1.196 175.682 176.870 0.013 0.000 1.013 104 L CA 0.172 55.078 54.840 0.109 0.000 0.819 104 L CB 1.408 43.607 42.059 0.234 0.000 1.227 104 L HN 0.715 nan 8.230 nan 0.000 0.417 105 E N 4.622 124.779 120.200 -0.072 0.000 2.272 105 E HA 0.372 4.722 4.350 -0.001 0.000 0.269 105 E C -0.732 175.816 176.600 -0.086 0.000 0.877 105 E CA -0.836 55.461 56.400 -0.172 0.000 0.755 105 E CB 2.968 32.398 29.700 -0.450 0.000 1.192 105 E HN 0.528 nan 8.360 nan 0.000 0.422 106 I N 2.240 122.805 120.570 -0.008 0.000 2.752 106 I HA 0.046 4.215 4.170 -0.001 0.000 0.287 106 I C -0.214 176.047 176.117 0.240 0.000 1.188 106 I CA 0.343 61.691 61.300 0.079 0.000 1.427 106 I CB 0.486 38.502 38.000 0.027 0.000 1.365 106 I HN 0.510 nan 8.210 nan 0.000 0.585 107 K N 7.243 127.800 120.400 0.261 0.000 2.098 107 K HA 0.611 4.930 4.320 -0.001 0.000 0.258 107 K C -0.676 175.986 176.600 0.102 0.000 0.973 107 K CA -0.538 55.966 56.287 0.363 0.000 0.898 107 K CB 1.128 33.804 32.500 0.293 0.000 1.057 107 K HN 0.841 nan 8.250 nan 0.000 0.447 108 R N -0.534 119.962 120.500 -0.006 0.000 3.034 108 R HA 0.266 4.606 4.340 -0.001 0.000 0.264 108 R C -1.312 174.925 176.300 -0.106 0.000 1.030 108 R CA -1.065 54.916 56.100 -0.199 0.000 0.903 108 R CB 0.499 30.532 30.300 -0.444 0.000 1.414 108 R HN 0.492 nan 8.270 nan 0.000 0.429 109 T N 0.547 115.037 114.554 -0.107 0.000 2.845 109 T HA 0.343 4.693 4.350 -0.001 0.000 0.288 109 T C 0.343 175.117 174.700 0.124 0.000 0.980 109 T CA -0.541 61.576 62.100 0.030 0.000 1.071 109 T CB 0.884 69.762 68.868 0.017 0.000 0.941 109 T HN 0.392 nan 8.240 nan 0.000 0.487 110 V N 3.478 123.533 119.914 0.235 0.000 2.992 110 V HA 0.292 4.411 4.120 -0.001 0.000 0.294 110 V C 0.835 177.085 176.094 0.259 0.000 1.254 110 V CA 1.015 63.496 62.300 0.302 0.000 1.359 110 V CB -0.041 31.878 31.823 0.160 0.000 0.914 110 V HN 1.151 nan 8.190 nan 0.000 0.519 111 A N 4.427 127.461 122.820 0.357 0.000 2.530 111 A HA 0.758 5.077 4.320 -0.001 0.000 0.279 111 A C -0.024 177.753 177.584 0.320 0.000 1.109 111 A CA -0.010 52.192 52.037 0.275 0.000 0.763 111 A CB 0.900 20.042 19.000 0.237 0.000 1.257 111 A HN 1.632 nan 8.150 nan 0.000 0.424 112 A N 4.721 127.684 122.820 0.239 0.000 2.531 112 A HA 0.551 4.870 4.320 -0.001 0.000 0.236 112 A C -1.878 175.792 177.584 0.142 0.000 1.062 112 A CA -0.418 51.751 52.037 0.221 0.000 0.760 112 A CB -0.409 18.664 19.000 0.122 0.000 0.995 112 A HN 0.590 nan 8.150 nan 0.000 0.501 113 P HA 0.267 nan 4.420 nan 0.000 0.276 113 P C -0.557 176.717 177.300 -0.045 0.000 1.261 113 P CA -0.395 62.724 63.100 0.030 0.000 0.800 113 P CB 1.071 32.679 31.700 -0.153 0.000 1.066 114 S N 0.110 115.766 115.700 -0.073 0.000 2.566 114 S HA 0.357 4.826 4.470 -0.001 0.000 0.324 114 S C -0.195 174.056 174.600 -0.582 0.000 1.081 114 S CA -0.562 57.470 58.200 -0.280 0.000 1.105 114 S CB 0.433 63.535 63.200 -0.162 0.000 0.981 114 S HN 0.153 nan 8.310 nan 0.000 0.464 115 V N 4.664 124.185 119.914 -0.655 0.000 2.481 115 V HA 0.618 4.737 4.120 -0.001 0.000 0.286 115 V C -0.801 174.747 176.094 -0.910 0.000 1.042 115 V CA -0.499 61.425 62.300 -0.627 0.000 0.928 115 V CB 0.438 32.049 31.823 -0.353 0.000 0.986 115 V HN 0.721 nan 8.190 nan 0.000 0.462 116 F N 3.965 123.802 119.950 -0.187 0.000 2.565 116 F HA 0.664 5.191 4.527 -0.001 0.000 0.313 116 F C -0.255 175.241 175.800 -0.507 0.000 1.091 116 F CA -0.701 57.082 58.000 -0.361 0.000 0.915 116 F CB 1.891 40.614 39.000 -0.462 0.000 1.208 116 F HN 0.332 nan 8.300 nan 0.000 0.453 117 I N 2.732 123.093 120.570 -0.348 0.000 2.474 117 I HA 0.582 4.752 4.170 -0.001 0.000 0.294 117 I C -1.726 174.122 176.117 -0.449 0.000 1.005 117 I CA -0.725 60.408 61.300 -0.277 0.000 1.113 117 I CB 1.254 39.233 38.000 -0.035 0.000 1.289 117 I HN 0.436 nan 8.210 nan 0.000 0.436 118 F N 7.254 127.183 119.950 -0.034 0.000 2.477 118 F HA 0.553 5.079 4.527 -0.001 0.000 0.335 118 F C -2.303 173.272 175.800 -0.376 0.000 1.130 118 F CA -2.494 55.413 58.000 -0.155 0.000 0.948 118 F CB 1.171 40.131 39.000 -0.067 0.000 1.154 118 F HN 0.247 nan 8.300 nan 0.000 0.439 119 P HA 0.190 nan 4.420 nan 0.000 0.275 119 P C -2.390 174.762 177.300 -0.245 0.000 1.228 119 P CA -1.076 61.585 63.100 -0.731 0.000 0.786 119 P CB 0.107 31.443 31.700 -0.607 0.000 0.927 120 P HA -0.003 nan 4.420 nan 0.000 0.269 120 P C -0.415 176.800 177.300 -0.141 0.000 1.217 120 P CA 0.113 63.094 63.100 -0.198 0.000 0.783 120 P CB 0.385 31.872 31.700 -0.355 0.000 0.898 121 S N 0.186 115.814 115.700 -0.120 0.000 2.652 121 S HA 0.163 4.632 4.470 -0.001 0.000 0.270 121 S C 0.916 175.471 174.600 -0.074 0.000 1.243 121 S CA -0.683 57.469 58.200 -0.081 0.000 0.999 121 S CB 0.708 63.861 63.200 -0.077 0.000 0.973 121 S HN 0.423 nan 8.310 nan 0.000 0.544 122 D N 1.107 121.483 120.400 -0.041 0.000 2.144 122 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 122 D C 2.028 178.306 176.300 -0.038 0.000 0.978 122 D CA 1.317 55.299 54.000 -0.029 0.000 0.833 122 D CB -0.050 40.748 40.800 -0.004 0.000 0.961 122 D HN 0.846 nan 8.370 nan 0.000 0.470 123 E N 1.386 121.562 120.200 -0.040 0.000 2.153 123 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 123 E C 2.022 178.592 176.600 -0.050 0.000 0.988 123 E CA 0.934 57.311 56.400 -0.039 0.000 0.811 123 E CB -0.429 29.249 29.700 -0.036 0.000 0.746 123 E HN 0.269 nan 8.360 nan 0.000 0.466 124 Q N 1.505 121.264 119.800 -0.069 0.000 2.079 124 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 124 Q C 2.367 178.314 176.000 -0.088 0.000 0.974 124 Q CA 1.264 57.017 55.803 -0.082 0.000 0.840 124 Q CB -0.299 28.374 28.738 -0.107 0.000 0.898 124 Q HN 0.375 nan 8.270 nan 0.000 0.430 125 L N 0.264 121.427 121.223 -0.100 0.000 1.989 125 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 125 L C 2.361 179.204 176.870 -0.044 0.000 1.071 125 L CA 1.407 56.190 54.840 -0.094 0.000 0.749 125 L CB -0.560 41.444 42.059 -0.091 0.000 0.890 125 L HN 0.193 nan 8.230 nan 0.000 0.431 126 K N 0.156 120.539 120.400 -0.030 0.000 2.218 126 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 126 K C 2.098 178.689 176.600 -0.014 0.000 1.046 126 K CA 1.769 58.048 56.287 -0.014 0.000 0.933 126 K CB -0.786 31.707 32.500 -0.012 0.000 0.728 126 K HN 0.492 nan 8.250 nan 0.000 0.454 127 S N -1.280 114.406 115.700 -0.024 0.000 2.558 127 S HA 0.199 4.669 4.470 -0.001 0.000 0.217 127 S C 1.427 176.015 174.600 -0.019 0.000 0.975 127 S CA 0.565 58.753 58.200 -0.021 0.000 0.912 127 S CB 0.388 63.572 63.200 -0.026 0.000 0.776 127 S HN 0.425 nan 8.310 nan 0.000 0.526 128 G N 0.593 109.381 108.800 -0.021 0.000 2.296 128 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.188 128 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.188 128 G C 0.181 175.067 174.900 -0.023 0.000 1.000 128 G CA -0.039 45.053 45.100 -0.014 0.000 0.672 128 G HN 0.954 nan 8.290 nan 0.000 0.483 129 T N -1.634 112.890 114.554 -0.049 0.000 2.927 129 T HA 0.868 5.217 4.350 -0.001 0.000 0.286 129 T C -0.187 174.432 174.700 -0.135 0.000 1.040 129 T CA -0.065 61.993 62.100 -0.069 0.000 1.010 129 T CB 2.429 71.259 68.868 -0.063 0.000 1.177 129 T HN 1.774 nan 8.240 nan 0.000 0.546 130 A N 1.022 123.744 122.820 -0.162 0.000 2.872 130 A HA 0.598 4.917 4.320 -0.001 0.000 0.305 130 A C -0.279 177.170 177.584 -0.224 0.000 1.171 130 A CA -0.732 51.123 52.037 -0.303 0.000 0.782 130 A CB 0.565 19.256 19.000 -0.515 0.000 1.329 130 A HN 0.612 nan 8.150 nan 0.000 0.432 131 S N 1.259 116.848 115.700 -0.185 0.000 2.404 131 S HA 0.392 4.862 4.470 -0.001 0.000 0.309 131 S C 0.094 174.624 174.600 -0.117 0.000 1.076 131 S CA -0.301 57.817 58.200 -0.138 0.000 1.095 131 S CB 0.744 63.887 63.200 -0.095 0.000 0.972 131 S HN 0.567 nan 8.310 nan 0.000 0.484 132 V N 5.073 124.912 119.914 -0.124 0.000 2.334 132 V HA 0.237 4.357 4.120 -0.001 0.000 0.267 132 V C 0.083 176.262 176.094 0.142 0.000 1.040 132 V CA -0.585 61.708 62.300 -0.011 0.000 0.866 132 V CB 0.948 32.791 31.823 0.034 0.000 1.019 132 V HN 0.582 nan 8.190 nan 0.000 0.468 133 V N 5.066 125.145 119.914 0.274 0.000 2.364 133 V HA 0.209 4.329 4.120 -0.001 0.000 0.272 133 V C 0.355 176.762 176.094 0.521 0.000 1.036 133 V CA -0.319 62.221 62.300 0.399 0.000 0.880 133 V CB 1.280 33.283 31.823 0.299 0.000 0.991 133 V HN 0.996 nan 8.190 nan 0.000 0.460 134 c N 7.386 126.304 118.600 0.531 0.000 2.388 134 c HA 0.565 5.135 4.570 -0.001 0.000 0.362 134 c C -0.218 174.002 174.090 0.216 0.000 1.266 134 c CA -0.601 55.872 56.329 0.240 0.000 2.028 134 c CB 0.172 42.654 42.510 -0.048 0.000 2.440 134 c HN 0.798 nan 8.230 nan 0.000 0.547 135 L N 6.823 128.144 121.223 0.163 0.000 2.342 135 L HA 0.543 4.883 4.340 -0.001 0.000 0.276 135 L C -1.155 175.795 176.870 0.134 0.000 0.997 135 L CA -0.346 54.645 54.840 0.251 0.000 0.838 135 L CB 1.318 43.666 42.059 0.481 0.000 1.224 135 L HN 0.622 nan 8.230 nan 0.000 0.416 136 L N 5.186 126.476 121.223 0.112 0.000 2.262 136 L HA 0.399 4.738 4.340 -0.001 0.000 0.288 136 L C 0.093 177.117 176.870 0.256 0.000 1.035 136 L CA -0.036 54.831 54.840 0.045 0.000 0.820 136 L CB 0.856 42.843 42.059 -0.119 0.000 1.204 136 L HN 0.493 nan 8.230 nan 0.000 0.424 137 N N 2.859 121.695 118.700 0.228 0.000 2.430 137 N HA 0.282 5.022 4.740 -0.001 0.000 0.292 137 N C -0.332 175.335 175.510 0.262 0.000 1.051 137 N CA -0.241 52.983 53.050 0.291 0.000 0.917 137 N CB 0.737 39.456 38.487 0.387 0.000 1.164 137 N HN 0.347 nan 8.380 nan 0.000 0.484 138 N N 1.905 120.720 118.700 0.191 0.000 2.666 138 N HA -0.236 4.503 4.740 -0.001 0.000 0.274 138 N C -0.943 174.657 175.510 0.151 0.000 1.043 138 N CA 0.871 53.980 53.050 0.097 0.000 0.782 138 N CB -1.107 37.433 38.487 0.089 0.000 0.912 138 N HN 0.445 nan 8.380 nan 0.000 0.556 139 F N -0.797 119.207 119.950 0.088 0.000 2.535 139 F HA 0.837 5.363 4.527 -0.001 0.000 0.367 139 F C -0.115 175.856 175.800 0.285 0.000 1.096 139 F CA -1.332 56.684 58.000 0.027 0.000 1.088 139 F CB 0.910 39.694 39.000 -0.359 0.000 1.387 139 F HN 0.096 nan 8.300 nan 0.000 0.494 140 Y N 0.716 121.255 120.300 0.398 0.000 2.288 140 Y HA 0.296 4.846 4.550 -0.001 0.000 0.319 140 Y C -3.042 173.135 175.900 0.462 0.000 1.349 140 Y CA -1.784 56.557 58.100 0.401 0.000 1.287 140 Y CB 1.329 39.956 38.460 0.277 0.000 1.296 140 Y HN 0.547 nan 8.280 nan 0.000 0.431 141 P HA 0.155 nan 4.420 nan 0.000 0.000 141 P C 0.206 177.429 177.300 -0.128 0.000 0.000 141 P CA -0.011 62.728 63.100 -0.603 0.000 0.000 141 P CB 1.050 32.373 31.700 -0.629 0.000 0.000 142 R N 0.424 120.574 120.500 -0.582 0.000 2.117 142 R HA -0.179 4.161 4.340 -0.001 0.000 0.243 142 R C 0.337 176.638 176.300 0.002 0.000 1.143 142 R CA 1.481 57.191 56.100 -0.649 0.000 0.968 142 R CB -0.994 28.777 30.300 -0.882 0.000 0.863 142 R HN 0.416 nan 8.270 nan 0.000 0.444 143 E N 0.846 121.037 120.200 -0.015 0.000 2.311 143 E HA 0.126 4.475 4.350 -0.001 0.000 0.247 143 E C -0.642 176.013 176.600 0.091 0.000 1.215 143 E CA 0.594 57.004 56.400 0.018 0.000 0.957 143 E CB 0.716 30.394 29.700 -0.036 0.000 1.020 143 E HN 0.475 nan 8.360 nan 0.000 0.461 144 A N 3.646 126.457 122.820 -0.016 0.000 2.475 144 A HA 0.846 5.166 4.320 -0.001 0.000 0.281 144 A C -0.832 176.680 177.584 -0.120 0.000 1.263 144 A CA -0.880 51.070 52.037 -0.144 0.000 0.776 144 A CB 1.664 20.291 19.000 -0.623 0.000 1.347 144 A HN 0.407 nan 8.150 nan 0.000 0.443 145 K N -0.098 120.207 120.400 -0.158 0.000 2.587 145 K HA 0.537 4.857 4.320 -0.001 0.000 0.256 145 K C -2.268 174.251 176.600 -0.134 0.000 0.974 145 K CA -0.467 55.756 56.287 -0.107 0.000 0.855 145 K CB 1.791 34.250 32.500 -0.068 0.000 1.292 145 K HN 0.498 nan 8.250 nan 0.000 0.444 146 V N 3.436 123.284 119.914 -0.110 0.000 2.417 146 V HA 0.359 4.479 4.120 -0.001 0.000 0.291 146 V C -0.672 175.348 176.094 -0.124 0.000 1.024 146 V CA -0.589 61.615 62.300 -0.161 0.000 0.861 146 V CB 1.376 33.113 31.823 -0.143 0.000 0.985 146 V HN 0.807 nan 8.190 nan 0.000 0.436 147 Q N 3.786 123.473 119.800 -0.189 0.000 2.413 147 Q HA 0.371 4.711 4.340 -0.001 0.000 0.258 147 Q C -1.337 174.577 176.000 -0.143 0.000 1.037 147 Q CA -0.252 55.491 55.803 -0.100 0.000 0.764 147 Q CB 0.894 29.585 28.738 -0.078 0.000 1.217 147 Q HN 0.696 nan 8.270 nan 0.000 0.490 148 W N 3.123 124.431 121.300 0.013 0.000 2.218 148 W HA 0.384 5.044 4.660 -0.001 0.000 0.326 148 W C 0.076 176.596 176.519 0.002 0.000 1.276 148 W CA -0.187 57.175 57.345 0.027 0.000 1.210 148 W CB 0.927 30.415 29.460 0.046 0.000 1.143 148 W HN 0.324 nan 8.180 nan 0.000 0.563 149 K N 2.253 122.816 120.400 0.272 0.000 2.668 149 K HA 0.361 4.680 4.320 -0.001 0.000 0.246 149 K C -1.637 174.985 176.600 0.036 0.000 0.976 149 K CA -0.447 55.903 56.287 0.105 0.000 0.902 149 K CB 1.206 33.721 32.500 0.026 0.000 1.172 149 K HN 0.192 nan 8.250 nan 0.000 0.452 150 V N 3.851 123.720 119.914 -0.076 0.000 2.333 150 V HA 0.229 4.349 4.120 -0.001 0.000 0.274 150 V C -0.101 175.812 176.094 -0.302 0.000 1.028 150 V CA -0.614 61.483 62.300 -0.338 0.000 0.851 150 V CB 1.173 32.663 31.823 -0.555 0.000 1.000 150 V HN 0.861 nan 8.190 nan 0.000 0.456 151 D N 4.557 124.787 120.400 -0.285 0.000 2.723 151 D HA -0.202 4.438 4.640 -0.001 0.000 0.236 151 D C 0.970 177.219 176.300 -0.084 0.000 1.138 151 D CA 1.163 55.075 54.000 -0.148 0.000 0.676 151 D CB -0.926 39.846 40.800 -0.046 0.000 1.069 151 D HN 0.875 nan 8.370 nan 0.000 0.430 152 N N -3.290 115.362 118.700 -0.080 0.000 2.936 152 N HA -0.226 4.513 4.740 -0.001 0.000 0.236 152 N C 0.203 175.693 175.510 -0.033 0.000 0.930 152 N CA 1.413 54.436 53.050 -0.046 0.000 0.966 152 N CB -1.288 37.178 38.487 -0.036 0.000 1.090 152 N HN 0.581 nan 8.380 nan 0.000 0.592 153 A N 0.780 123.573 122.820 -0.044 0.000 2.328 153 A HA 0.585 4.905 4.320 -0.001 0.000 0.284 153 A C 0.414 177.992 177.584 -0.011 0.000 1.160 153 A CA -0.388 51.634 52.037 -0.025 0.000 0.818 153 A CB 0.601 19.584 19.000 -0.029 0.000 1.087 153 A HN 0.278 nan 8.150 nan 0.000 0.504 154 L N 2.993 124.220 121.223 0.008 0.000 2.315 154 L HA 0.206 4.545 4.340 -0.001 0.000 0.283 154 L C 0.232 177.127 176.870 0.040 0.000 1.089 154 L CA -0.536 54.324 54.840 0.032 0.000 0.833 154 L CB 0.598 42.673 42.059 0.026 0.000 1.170 154 L HN 0.722 nan 8.230 nan 0.000 0.442 155 Q N 2.518 122.360 119.800 0.070 0.000 2.526 155 Q HA 0.326 4.666 4.340 -0.001 0.000 0.207 155 Q C -0.478 175.559 176.000 0.061 0.000 1.078 155 Q CA -0.116 55.722 55.803 0.058 0.000 1.041 155 Q CB 1.252 30.034 28.738 0.073 0.000 1.228 155 Q HN 0.622 nan 8.270 nan 0.000 0.603 156 S N -1.892 113.834 115.700 0.044 0.000 2.511 156 S HA 0.440 4.909 4.470 -0.001 0.000 0.283 156 S C 0.024 174.642 174.600 0.030 0.000 1.078 156 S CA 0.502 58.727 58.200 0.042 0.000 0.994 156 S CB 0.042 63.263 63.200 0.035 0.000 1.171 156 S HN 0.895 nan 8.310 nan 0.000 0.444 157 G N 4.147 112.967 108.800 0.034 0.000 2.179 157 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 157 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 157 G C 0.199 175.106 174.900 0.012 0.000 0.977 157 G CA 0.698 45.813 45.100 0.024 0.000 0.641 157 G HN 1.192 nan 8.290 nan 0.000 0.533 158 N N 0.211 118.911 118.700 0.000 0.000 2.238 158 N HA 0.382 5.122 4.740 -0.001 0.000 0.222 158 N C 0.335 175.804 175.510 -0.069 0.000 1.133 158 N CA 0.632 53.665 53.050 -0.028 0.000 0.854 158 N CB 0.460 38.928 38.487 -0.032 0.000 1.041 158 N HN 0.924 nan 8.380 nan 0.000 0.510 159 S N -1.066 114.610 115.700 -0.040 0.000 2.549 159 S HA 0.528 4.998 4.470 -0.001 0.000 0.280 159 S C -1.028 173.591 174.600 0.032 0.000 1.109 159 S CA -0.817 57.352 58.200 -0.053 0.000 0.905 159 S CB 2.471 65.643 63.200 -0.047 0.000 1.081 159 S HN 0.148 nan 8.310 nan 0.000 0.477 160 Q N 1.526 121.355 119.800 0.049 0.000 2.444 160 Q HA 0.260 4.600 4.340 -0.001 0.000 0.251 160 Q C -0.789 175.272 176.000 0.102 0.000 0.939 160 Q CA -0.347 55.498 55.803 0.069 0.000 0.740 160 Q CB 1.164 29.927 28.738 0.041 0.000 1.308 160 Q HN 0.865 nan 8.270 nan 0.000 0.461 161 E N 1.321 121.594 120.200 0.122 0.000 2.345 161 E HA 0.462 4.812 4.350 -0.001 0.000 0.259 161 E C -0.829 175.837 176.600 0.110 0.000 1.117 161 E CA -0.547 55.933 56.400 0.133 0.000 0.913 161 E CB 1.781 31.561 29.700 0.134 0.000 1.057 161 E HN 0.311 nan 8.360 nan 0.000 0.432 162 S N 1.181 116.953 115.700 0.121 0.000 2.668 162 S HA 0.298 4.767 4.470 -0.001 0.000 0.277 162 S C -1.361 173.322 174.600 0.139 0.000 1.170 162 S CA -0.814 57.453 58.200 0.112 0.000 0.994 162 S CB 1.551 64.806 63.200 0.093 0.000 1.051 162 S HN 0.483 nan 8.310 nan 0.000 0.484 163 V N 4.707 124.710 119.914 0.148 0.000 2.713 163 V HA 0.834 4.954 4.120 -0.001 0.000 0.307 163 V C 0.619 176.810 176.094 0.161 0.000 1.052 163 V CA 0.219 62.635 62.300 0.192 0.000 0.967 163 V CB 1.843 33.807 31.823 0.236 0.000 1.019 163 V HN 1.165 nan 8.190 nan 0.000 0.459 164 T N 2.969 117.620 114.554 0.162 0.000 2.849 164 T HA 0.561 4.911 4.350 -0.001 0.000 0.276 164 T C -0.055 174.709 174.700 0.107 0.000 0.971 164 T CA -0.590 61.570 62.100 0.100 0.000 0.949 164 T CB 1.320 70.221 68.868 0.056 0.000 1.093 164 T HN 0.679 nan 8.240 nan 0.000 0.545 165 E N 0.193 120.400 120.200 0.011 0.000 2.302 165 E HA 0.252 4.602 4.350 -0.001 0.000 0.255 165 E C -0.021 176.402 176.600 -0.295 0.000 1.099 165 E CA -0.693 55.666 56.400 -0.070 0.000 0.929 165 E CB 0.563 30.234 29.700 -0.048 0.000 1.203 165 E HN 0.663 nan 8.360 nan 0.000 0.459 166 Q N 1.361 120.869 119.800 -0.487 0.000 2.274 166 Q HA -0.031 4.309 4.340 -0.001 0.000 0.280 166 Q C -0.174 175.666 176.000 -0.267 0.000 1.047 166 Q CA 0.168 55.648 55.803 -0.538 0.000 0.907 166 Q CB 0.327 28.784 28.738 -0.468 0.000 1.171 166 Q HN 0.260 nan 8.270 nan 0.000 0.381 167 D N 1.428 121.692 120.400 -0.227 0.000 2.533 167 D HA -0.082 4.558 4.640 -0.001 0.000 0.236 167 D C 0.923 177.158 176.300 -0.108 0.000 1.137 167 D CA 0.357 54.280 54.000 -0.129 0.000 0.867 167 D CB 0.941 41.681 40.800 -0.101 0.000 1.170 167 D HN 0.618 nan 8.370 nan 0.000 0.474 168 S N 4.202 119.856 115.700 -0.077 0.000 2.383 168 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 168 S C 1.614 176.182 174.600 -0.053 0.000 1.030 168 S CA 0.868 59.032 58.200 -0.060 0.000 1.002 168 S CB 0.037 63.212 63.200 -0.042 0.000 0.829 168 S HN 0.544 nan 8.310 nan 0.000 0.467 169 K N 2.103 122.474 120.400 -0.050 0.000 2.019 169 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 169 K C 1.461 178.031 176.600 -0.051 0.000 1.032 169 K CA 1.766 58.028 56.287 -0.042 0.000 0.947 169 K CB -0.719 31.763 32.500 -0.030 0.000 0.757 169 K HN 0.545 nan 8.250 nan 0.000 0.444 170 D N -0.169 120.198 120.400 -0.056 0.000 2.349 170 D HA 0.012 4.652 4.640 -0.001 0.000 0.224 170 D C -0.207 176.032 176.300 -0.101 0.000 1.029 170 D CA 0.166 54.127 54.000 -0.065 0.000 0.879 170 D CB 0.043 40.816 40.800 -0.044 0.000 0.906 170 D HN 0.101 nan 8.370 nan 0.000 0.528 171 S N -0.640 114.990 115.700 -0.115 0.000 3.631 171 S HA -0.158 4.312 4.470 -0.001 0.000 0.366 171 S C 0.172 174.673 174.600 -0.164 0.000 0.993 171 S CA 0.958 59.066 58.200 -0.153 0.000 1.167 171 S CB -2.346 60.769 63.200 -0.143 0.000 0.909 171 S HN 0.847 nan 8.310 nan 0.000 0.478 172 T N -1.635 112.825 114.554 -0.157 0.000 2.907 172 T HA 0.773 5.123 4.350 -0.001 0.000 0.292 172 T C -0.053 174.485 174.700 -0.271 0.000 1.043 172 T CA -0.872 61.172 62.100 -0.093 0.000 1.003 172 T CB 1.215 70.072 68.868 -0.018 0.000 1.084 172 T HN 0.109 nan 8.240 nan 0.000 0.483 173 Y N 0.676 120.765 120.300 -0.352 0.000 2.370 173 Y HA 0.709 5.258 4.550 -0.001 0.000 0.377 173 Y C 1.173 176.719 175.900 -0.589 0.000 1.371 173 Y CA -0.722 57.067 58.100 -0.518 0.000 1.756 173 Y CB 0.673 38.686 38.460 -0.745 0.000 1.693 173 Y HN 0.842 nan 8.280 nan 0.000 0.595 174 S N -0.005 115.610 115.700 -0.142 0.000 2.580 174 S HA 0.535 5.005 4.470 -0.001 0.000 0.281 174 S C -1.997 172.844 174.600 0.401 0.000 1.129 174 S CA -0.796 57.530 58.200 0.211 0.000 0.862 174 S CB 1.357 64.640 63.200 0.139 0.000 1.090 174 S HN 0.569 nan 8.310 nan 0.000 0.451 175 L N 2.241 123.741 121.223 0.461 0.000 2.434 175 L HA 0.888 5.228 4.340 -0.001 0.000 0.260 175 L C -1.230 175.771 176.870 0.218 0.000 0.983 175 L CA -0.253 54.770 54.840 0.304 0.000 0.820 175 L CB 2.086 44.302 42.059 0.262 0.000 1.361 175 L HN 0.772 nan 8.230 nan 0.000 0.410 176 S N 1.664 117.477 115.700 0.188 0.000 2.789 176 S HA 0.445 4.914 4.470 -0.001 0.000 0.286 176 S C -0.893 173.828 174.600 0.201 0.000 1.153 176 S CA -0.493 57.825 58.200 0.196 0.000 1.084 176 S CB 1.570 64.882 63.200 0.187 0.000 1.036 176 S HN 0.585 nan 8.310 nan 0.000 0.484 177 S N 3.376 119.229 115.700 0.254 0.000 2.422 177 S HA 0.570 5.040 4.470 -0.001 0.000 0.298 177 S C -0.165 174.709 174.600 0.457 0.000 1.118 177 S CA -0.291 58.119 58.200 0.351 0.000 1.083 177 S CB 0.235 63.688 63.200 0.422 0.000 0.971 177 S HN 0.809 nan 8.310 nan 0.000 0.478 178 T N 5.510 120.210 114.554 0.242 0.000 2.829 178 T HA 0.498 4.848 4.350 -0.001 0.000 0.282 178 T C -0.739 173.880 174.700 -0.134 0.000 0.990 178 T CA -0.487 61.670 62.100 0.094 0.000 1.028 178 T CB 1.110 70.004 68.868 0.044 0.000 0.951 178 T HN 0.485 nan 8.240 nan 0.000 0.460 179 L N 3.483 124.461 121.223 -0.408 0.000 2.349 179 L HA 0.631 4.971 4.340 -0.001 0.000 0.278 179 L C -0.611 176.065 176.870 -0.324 0.000 0.996 179 L CA 0.002 54.481 54.840 -0.602 0.000 0.825 179 L CB 1.472 42.738 42.059 -1.323 0.000 1.243 179 L HN 0.664 nan 8.230 nan 0.000 0.412 180 T N 6.056 120.493 114.554 -0.195 0.000 2.841 180 T HA 0.842 5.192 4.350 -0.001 0.000 0.283 180 T C -1.096 173.566 174.700 -0.063 0.000 1.000 180 T CA -0.468 61.562 62.100 -0.117 0.000 0.977 180 T CB 1.495 70.312 68.868 -0.086 0.000 0.979 180 T HN 0.481 nan 8.240 nan 0.000 0.446 181 L N -0.375 120.832 121.223 -0.027 0.000 2.518 181 L HA 0.763 5.102 4.340 -0.001 0.000 0.257 181 L C 0.285 177.177 176.870 0.038 0.000 0.980 181 L CA -1.369 53.489 54.840 0.030 0.000 0.837 181 L CB 0.706 42.821 42.059 0.093 0.000 1.410 181 L HN 0.672 nan 8.230 nan 0.000 0.410 182 S N -0.043 115.687 115.700 0.051 0.000 2.558 182 S HA 0.088 4.558 4.470 -0.001 0.000 0.287 182 S C 0.963 175.614 174.600 0.084 0.000 1.321 182 S CA 0.360 58.588 58.200 0.047 0.000 1.048 182 S CB 0.220 63.450 63.200 0.051 0.000 0.844 182 S HN 0.958 nan 8.310 nan 0.000 0.512 183 K N 0.957 121.388 120.400 0.052 0.000 2.442 183 K HA -0.087 4.232 4.320 -0.001 0.000 0.199 183 K C 1.645 178.348 176.600 0.172 0.000 1.044 183 K CA 1.249 57.586 56.287 0.084 0.000 0.941 183 K CB -0.501 32.018 32.500 0.031 0.000 0.759 183 K HN 0.631 nan 8.250 nan 0.000 0.472 184 A N 1.798 124.697 122.820 0.132 0.000 1.862 184 A HA -0.087 4.233 4.320 -0.001 0.000 0.211 184 A C 1.864 179.534 177.584 0.143 0.000 1.220 184 A CA 1.089 53.195 52.037 0.115 0.000 0.616 184 A CB -0.532 18.510 19.000 0.070 0.000 0.878 184 A HN 0.267 nan 8.150 nan 0.000 0.453 185 D N -1.498 118.995 120.400 0.155 0.000 2.190 185 D HA -0.181 4.458 4.640 -0.001 0.000 0.200 185 D C 1.556 178.057 176.300 0.335 0.000 0.992 185 D CA 1.424 55.542 54.000 0.196 0.000 0.854 185 D CB -0.229 40.678 40.800 0.180 0.000 0.936 185 D HN 0.531 nan 8.370 nan 0.000 0.462 186 Y N 1.741 122.165 120.300 0.206 0.000 2.092 186 Y HA -0.123 4.427 4.550 -0.001 0.000 0.282 186 Y C 1.981 178.068 175.900 0.312 0.000 1.126 186 Y CA 1.814 60.082 58.100 0.280 0.000 1.111 186 Y CB -0.391 38.145 38.460 0.127 0.000 0.987 186 Y HN -0.069 nan 8.280 nan 0.000 0.489 187 E N 0.283 120.605 120.200 0.204 0.000 2.455 187 E HA -0.199 4.151 4.350 -0.001 0.000 0.202 187 E C 1.799 178.381 176.600 -0.030 0.000 1.045 187 E CA 0.836 57.261 56.400 0.042 0.000 0.872 187 E CB -0.135 29.641 29.700 0.127 0.000 0.792 187 E HN 0.556 nan 8.360 nan 0.000 0.542 188 K N 0.103 120.470 120.400 -0.057 0.000 2.288 188 K HA -0.014 4.306 4.320 -0.001 0.000 0.201 188 K C 0.783 177.103 176.600 -0.466 0.000 1.048 188 K CA 0.669 56.787 56.287 -0.282 0.000 0.956 188 K CB 0.145 32.397 32.500 -0.413 0.000 0.746 188 K HN 0.287 nan 8.250 nan 0.000 0.461 189 H N -0.894 118.120 119.070 -0.095 0.000 2.737 189 H HA 0.198 4.754 4.556 -0.001 0.000 0.358 189 H C 0.545 175.763 175.328 -0.183 0.000 1.187 189 H CA -0.501 55.436 56.048 -0.186 0.000 1.221 189 H CB 2.156 31.710 29.762 -0.346 0.000 1.799 189 H HN -0.174 nan 8.280 nan 0.000 0.568 190 K N 0.289 120.630 120.400 -0.098 0.000 2.403 190 K HA 0.191 4.511 4.320 -0.001 0.000 0.199 190 K C -0.322 176.177 176.600 -0.169 0.000 1.199 190 K CA 0.249 56.484 56.287 -0.086 0.000 0.924 190 K CB 0.883 33.338 32.500 -0.075 0.000 1.137 190 K HN 0.219 nan 8.250 nan 0.000 0.510 191 V N 2.658 122.378 119.914 -0.324 0.000 2.394 191 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 191 V C -1.379 174.370 176.094 -0.575 0.000 1.031 191 V CA -0.589 61.519 62.300 -0.320 0.000 0.881 191 V CB 0.968 32.686 31.823 -0.176 0.000 0.982 191 V HN 0.121 nan 8.190 nan 0.000 0.451 192 Y N 3.274 123.454 120.300 -0.200 0.000 2.326 192 Y HA 0.754 5.304 4.550 -0.001 0.000 0.331 192 Y C 0.349 176.369 175.900 0.201 0.000 0.962 192 Y CA -0.514 57.629 58.100 0.072 0.000 1.167 192 Y CB 1.767 40.361 38.460 0.224 0.000 1.148 192 Y HN 0.711 nan 8.280 nan 0.000 0.463 193 A N 1.471 124.434 122.820 0.238 0.000 2.322 193 A HA 0.807 5.127 4.320 -0.001 0.000 0.327 193 A C -1.124 176.403 177.584 -0.094 0.000 1.134 193 A CA -0.728 51.361 52.037 0.087 0.000 0.831 193 A CB 1.377 20.379 19.000 0.004 0.000 1.288 193 A HN 0.856 nan 8.150 nan 0.000 0.472 194 c N 1.043 119.480 118.600 -0.271 0.000 2.660 194 c HA 0.579 5.149 4.570 -0.001 0.000 0.336 194 c C -0.558 173.323 174.090 -0.349 0.000 1.058 194 c CA -0.395 55.585 56.329 -0.581 0.000 1.368 194 c CB -0.472 41.570 42.510 -0.781 0.000 1.884 194 c HN 0.926 nan 8.230 nan 0.000 0.454 195 E N 4.504 124.531 120.200 -0.288 0.000 2.046 195 E HA 0.520 4.870 4.350 -0.001 0.000 0.279 195 E C -0.887 175.595 176.600 -0.197 0.000 0.989 195 E CA -0.231 56.054 56.400 -0.192 0.000 0.798 195 E CB 1.034 30.656 29.700 -0.129 0.000 1.086 195 E HN 0.632 nan 8.360 nan 0.000 0.399 196 V N 4.543 124.344 119.914 -0.188 0.000 2.407 196 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 196 V C 0.001 176.019 176.094 -0.126 0.000 1.037 196 V CA -0.448 61.743 62.300 -0.181 0.000 0.900 196 V CB 1.633 33.328 31.823 -0.213 0.000 0.983 196 V HN 0.695 nan 8.190 nan 0.000 0.459 197 T N 5.156 119.646 114.554 -0.106 0.000 2.786 197 T HA 0.492 4.842 4.350 -0.001 0.000 0.283 197 T C -0.618 174.070 174.700 -0.020 0.000 0.992 197 T CA -0.306 61.757 62.100 -0.061 0.000 0.954 197 T CB 0.618 69.451 68.868 -0.059 0.000 0.934 197 T HN 0.811 nan 8.240 nan 0.000 0.440 198 H N 1.878 120.873 119.070 -0.126 0.000 2.949 198 H HA 0.247 4.803 4.556 -0.001 0.000 0.356 198 H C 0.180 175.464 175.328 -0.072 0.000 1.212 198 H CA -0.805 55.170 56.048 -0.123 0.000 1.136 198 H CB 2.060 31.739 29.762 -0.139 0.000 1.869 198 H HN 0.656 nan 8.280 nan 0.000 0.556 199 Q N 0.770 120.153 119.800 -0.696 0.000 2.365 199 Q HA 0.201 4.540 4.340 -0.001 0.000 0.203 199 Q C 0.846 176.635 176.000 -0.353 0.000 0.929 199 Q CA 0.641 56.179 55.803 -0.442 0.000 0.948 199 Q CB 0.528 29.039 28.738 -0.379 0.000 1.043 199 Q HN 0.651 nan 8.270 nan 0.000 0.505 200 G N 0.258 108.868 108.800 -0.318 0.000 2.762 200 G HA2 0.141 4.101 3.960 -0.001 0.000 0.209 200 G HA3 0.141 4.101 3.960 -0.001 0.000 0.209 200 G C 0.051 174.976 174.900 0.043 0.000 1.134 200 G CA -0.270 44.829 45.100 -0.001 0.000 0.781 200 G HN 0.165 nan 8.290 nan 0.000 0.528 201 L N 2.352 123.600 121.223 0.041 0.000 2.331 201 L HA 0.272 4.612 4.340 -0.001 0.000 0.278 201 L C 1.909 178.771 176.870 -0.013 0.000 1.106 201 L CA -0.107 54.745 54.840 0.020 0.000 0.824 201 L CB 1.400 43.470 42.059 0.018 0.000 1.142 201 L HN 0.197 nan 8.230 nan 0.000 0.443 202 S N 1.007 116.699 115.700 -0.012 0.000 2.368 202 S HA -0.036 4.434 4.470 -0.001 0.000 0.225 202 S C 0.773 175.358 174.600 -0.025 0.000 1.030 202 S CA 0.748 58.936 58.200 -0.019 0.000 0.999 202 S CB -0.248 62.944 63.200 -0.014 0.000 0.844 202 S HN 0.702 nan 8.310 nan 0.000 0.459 203 S N 0.935 116.619 115.700 -0.026 0.000 2.740 203 S HA 0.771 5.240 4.470 -0.001 0.000 0.300 203 S C -3.436 171.142 174.600 -0.036 0.000 1.147 203 S CA -1.791 56.391 58.200 -0.031 0.000 0.871 203 S CB 1.069 64.252 63.200 -0.028 0.000 1.173 203 S HN 0.108 nan 8.310 nan 0.000 0.510 204 P HA 0.446 nan 4.420 nan 0.000 0.294 204 P C -0.456 176.805 177.300 -0.065 0.000 1.294 204 P CA -0.702 62.364 63.100 -0.056 0.000 0.827 204 P CB 1.091 32.755 31.700 -0.061 0.000 0.992 205 V N 0.445 120.311 119.914 -0.081 0.000 2.904 205 V HA 0.749 4.869 4.120 -0.001 0.000 0.305 205 V C -0.175 175.852 176.094 -0.112 0.000 1.067 205 V CA -0.140 62.105 62.300 -0.091 0.000 1.044 205 V CB 1.495 33.256 31.823 -0.104 0.000 1.050 205 V HN 0.577 nan 8.190 nan 0.000 0.475 206 T N 2.925 117.417 114.554 -0.103 0.000 3.050 206 T HA 0.427 4.776 4.350 -0.001 0.000 0.310 206 T C -0.764 173.879 174.700 -0.095 0.000 0.978 206 T CA -0.752 61.282 62.100 -0.110 0.000 1.013 206 T CB 0.748 69.566 68.868 -0.083 0.000 1.000 206 T HN 0.860 nan 8.240 nan 0.000 0.447 207 K N 3.237 123.565 120.400 -0.120 0.000 2.172 207 K HA 0.713 5.033 4.320 -0.001 0.000 0.276 207 K C -0.262 176.337 176.600 -0.002 0.000 1.013 207 K CA -0.529 55.714 56.287 -0.074 0.000 0.913 207 K CB 1.650 34.080 32.500 -0.118 0.000 1.055 207 K HN 0.608 nan 8.250 nan 0.000 0.461 208 S N 1.526 117.269 115.700 0.072 0.000 2.667 208 S HA 0.791 5.261 4.470 -0.001 0.000 0.292 208 S C -1.057 173.717 174.600 0.290 0.000 1.126 208 S CA -0.870 57.423 58.200 0.156 0.000 0.881 208 S CB 1.212 64.457 63.200 0.074 0.000 1.132 208 S HN 0.548 nan 8.310 nan 0.000 0.492 209 F N -0.045 119.992 119.950 0.145 0.000 2.665 209 F HA 0.612 5.138 4.527 -0.001 0.000 0.308 209 F C -1.950 173.975 175.800 0.208 0.000 1.112 209 F CA -0.783 57.310 58.000 0.155 0.000 0.972 209 F CB 1.114 40.206 39.000 0.155 0.000 1.295 209 F HN 0.472 nan 8.300 nan 0.000 0.440 210 N N 3.235 121.891 118.700 -0.074 0.000 2.342 210 N HA 0.353 5.092 4.740 -0.001 0.000 0.293 210 N C -1.252 174.231 175.510 -0.045 0.000 1.026 210 N CA -0.921 52.036 53.050 -0.154 0.000 0.857 210 N CB 2.426 40.896 38.487 -0.029 0.000 1.256 210 N HN 0.634 nan 8.380 nan 0.000 0.484 211 R N 0.958 121.402 120.500 -0.095 0.000 2.457 211 R HA 0.207 4.547 4.340 -0.001 0.000 0.335 211 R C 1.149 177.499 176.300 0.083 0.000 1.003 211 R CA 0.816 56.954 56.100 0.063 0.000 1.003 211 R CB -0.114 30.181 30.300 -0.009 0.000 0.950 211 R HN 0.997 nan 8.270 nan 0.000 0.428 212 G N 2.563 111.441 108.800 0.130 0.000 2.981 212 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.198 212 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.198 212 G C -0.054 174.904 174.900 0.096 0.000 1.806 212 G CA -0.090 45.068 45.100 0.097 0.000 1.374 212 G HN 0.629 nan 8.290 nan 0.000 0.555 213 E N 0.796 121.048 120.200 0.086 0.000 2.385 213 E HA 0.615 4.965 4.350 -0.001 0.000 0.254 213 E C 0.514 177.181 176.600 0.112 0.000 1.228 213 E CA -0.391 56.058 56.400 0.081 0.000 0.956 213 E CB 1.585 31.320 29.700 0.059 0.000 1.116 213 E HN 1.525 nan 8.360 nan 0.000 0.507 214 C N 0.000 119.357 119.300 0.095 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.082 59.018 0.107 0.000 1.963 214 C CB 0.000 27.803 27.740 0.106 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568