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 1lje_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 2 V N 4.979 124.857 119.914 -0.060 0.000 2.328 2 V HA 0.425 4.543 4.120 -0.003 0.000 0.278 2 V C -0.395 175.696 176.094 -0.004 0.000 1.021 2 V CA -0.569 61.760 62.300 0.049 0.000 0.838 2 V CB 0.494 32.359 31.823 0.070 0.000 0.999 2 V HN 0.563 nan 8.190 nan 0.000 0.447 3 F N 2.683 122.655 119.950 0.037 0.000 2.410 3 F HA 0.546 5.072 4.527 -0.003 0.000 0.334 3 F C 1.320 177.061 175.800 -0.098 0.000 1.134 3 F CA 0.542 58.507 58.000 -0.059 0.000 1.227 3 F CB 0.824 39.733 39.000 -0.151 0.000 1.194 3 F HN 0.544 nan 8.300 nan 0.000 0.571 4 G N 1.746 110.592 108.800 0.076 0.000 2.537 4 G HA2 0.221 4.179 3.960 -0.003 0.000 0.273 4 G HA3 0.221 4.179 3.960 -0.003 0.000 0.273 4 G C 0.723 175.515 174.900 -0.180 0.000 1.189 4 G CA -0.585 44.517 45.100 0.004 0.000 0.881 4 G HN 0.770 nan 8.290 nan 0.000 0.535 5 R N -0.202 120.182 120.500 -0.193 0.000 2.082 5 R HA -0.128 4.211 4.340 -0.003 0.000 0.234 5 R C 2.413 178.589 176.300 -0.207 0.000 1.136 5 R CA 2.215 58.113 56.100 -0.337 0.000 0.935 5 R CB -0.666 29.659 30.300 0.042 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 C N 0.601 119.861 119.300 -0.068 0.000 2.435 6 C HA -0.025 4.433 4.460 -0.003 0.000 0.279 6 C C 2.508 177.477 174.990 -0.035 0.000 1.321 6 C CA 0.742 59.740 59.018 -0.032 0.000 1.752 6 C CB -0.793 26.948 27.740 0.001 0.000 1.959 6 C HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.800 120.991 120.200 -0.016 0.000 2.077 7 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 7 E C 2.055 178.680 176.600 0.042 0.000 0.989 7 E CA 1.132 57.571 56.400 0.065 0.000 0.800 7 E CB -0.193 29.593 29.700 0.143 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.907 122.058 121.223 -0.120 0.000 2.056 8 L HA -0.043 4.296 4.340 -0.003 0.000 0.207 8 L C 2.319 179.016 176.870 -0.289 0.000 1.078 8 L CA 2.109 56.686 54.840 -0.438 0.000 0.749 8 L CB -0.756 40.906 42.059 -0.662 0.000 0.901 8 L HN 0.201 nan 8.230 nan 0.000 0.433 9 A N -0.251 122.459 122.820 -0.184 0.000 1.892 9 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 9 A C 2.477 180.022 177.584 -0.064 0.000 1.188 9 A CA 2.231 54.214 52.037 -0.089 0.000 0.631 9 A CB -1.325 17.660 19.000 -0.026 0.000 0.822 9 A HN 0.596 nan 8.150 nan 0.000 0.447 10 A N -0.249 122.544 122.820 -0.045 0.000 1.883 10 A HA 0.116 4.434 4.320 -0.003 0.000 0.217 10 A C 2.552 180.124 177.584 -0.020 0.000 1.186 10 A CA 2.399 54.424 52.037 -0.019 0.000 0.624 10 A CB -1.160 17.842 19.000 0.003 0.000 0.822 10 A HN 1.179 nan 8.150 nan 0.000 0.444 11 A N -0.600 122.202 122.820 -0.031 0.000 1.908 11 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 11 A C 2.286 179.888 177.584 0.030 0.000 1.181 11 A CA 1.970 54.012 52.037 0.009 0.000 0.627 11 A CB -0.556 18.396 19.000 -0.080 0.000 0.818 11 A HN 0.559 nan 8.150 nan 0.000 0.445 12 M N -1.211 118.321 119.600 -0.112 0.000 2.132 12 M HA -0.112 4.366 4.480 -0.003 0.000 0.263 12 M C 2.231 178.470 176.300 -0.102 0.000 1.065 12 M CA 1.919 57.128 55.300 -0.152 0.000 1.122 12 M CB -0.270 32.202 32.600 -0.213 0.000 1.365 12 M HN 0.365 nan 8.290 nan 0.000 0.411 13 K N 0.967 121.327 120.400 -0.066 0.000 2.103 13 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 13 K C 1.919 178.486 176.600 -0.055 0.000 1.048 13 K CA 1.613 57.872 56.287 -0.046 0.000 0.930 13 K CB -0.278 32.210 32.500 -0.020 0.000 0.716 13 K HN 0.140 nan 8.250 nan 0.000 0.444 14 R N -0.920 119.549 120.500 -0.051 0.000 2.115 14 R HA -0.098 4.240 4.340 -0.003 0.000 0.230 14 R C 0.914 177.076 176.300 -0.230 0.000 1.111 14 R CA 1.557 57.587 56.100 -0.117 0.000 0.976 14 R CB -0.164 30.072 30.300 -0.107 0.000 0.870 14 R HN 0.397 nan 8.270 nan 0.000 0.445 15 H N -1.510 117.471 119.070 -0.148 0.000 2.519 15 H HA 0.254 4.808 4.556 -0.003 0.000 0.289 15 H C 0.609 175.804 175.328 -0.222 0.000 1.040 15 H CA 0.613 56.552 56.048 -0.181 0.000 1.165 15 H CB 0.968 30.597 29.762 -0.220 0.000 1.462 15 H HN 0.474 nan 8.280 nan 0.000 0.555 16 G N 0.655 109.389 108.800 -0.110 0.000 2.176 16 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.252 16 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.252 16 G C 0.872 175.672 174.900 -0.166 0.000 1.024 16 G CA 0.461 45.500 45.100 -0.102 0.000 0.755 16 G HN 0.475 nan 8.290 nan 0.000 0.507 17 L N -0.393 120.658 121.223 -0.286 0.000 2.375 17 L HA 0.157 4.495 4.340 -0.003 0.000 0.215 17 L C 1.359 178.131 176.870 -0.163 0.000 1.108 17 L CA 0.335 54.861 54.840 -0.523 0.000 0.830 17 L CB 0.017 41.481 42.059 -0.992 0.000 0.959 17 L HN 0.287 nan 8.230 nan 0.000 0.457 18 D N 1.221 121.616 120.400 -0.008 0.000 2.389 18 D HA -0.042 4.597 4.640 -0.003 0.000 0.263 18 D C 0.455 176.864 176.300 0.183 0.000 1.255 18 D CA 0.618 54.697 54.000 0.131 0.000 0.914 18 D CB -0.109 40.741 40.800 0.084 0.000 1.116 18 D HN 0.196 nan 8.370 nan 0.000 0.502 19 N N 1.517 120.385 118.700 0.279 0.000 2.909 19 N HA -0.311 4.427 4.740 -0.003 0.000 0.242 19 N C -0.728 174.930 175.510 0.247 0.000 0.975 19 N CA 0.152 53.338 53.050 0.227 0.000 0.921 19 N CB -1.460 37.100 38.487 0.122 0.000 1.112 19 N HN 0.482 nan 8.380 nan 0.000 0.581 20 Y N 2.448 122.881 120.300 0.223 0.000 2.632 20 Y HA -0.015 4.533 4.550 -0.003 0.000 0.329 20 Y C 1.124 177.211 175.900 0.313 0.000 1.174 20 Y CA 0.533 58.743 58.100 0.185 0.000 1.469 20 Y CB 0.354 38.854 38.460 0.066 0.000 1.242 20 Y HN 0.028 nan 8.280 nan 0.000 0.540 21 R N 3.623 123.953 120.500 -0.283 0.000 3.863 21 R HA -0.215 4.123 4.340 -0.003 0.000 0.313 21 R C 0.984 177.248 176.300 -0.060 0.000 1.202 21 R CA 1.033 57.064 56.100 -0.116 0.000 0.852 21 R CB -2.276 28.084 30.300 0.102 0.000 1.292 21 R HN 1.490 nan 8.270 nan 0.000 0.519 22 G N -1.366 107.399 108.800 -0.060 0.000 2.143 22 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.249 22 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.249 22 G C -0.310 174.445 174.900 -0.242 0.000 0.981 22 G CA 0.430 45.430 45.100 -0.167 0.000 0.665 22 G HN 0.352 nan 8.290 nan 0.000 0.528 23 Y N 2.186 122.574 120.300 0.147 0.000 2.385 23 Y HA 0.542 5.090 4.550 -0.003 0.000 0.341 23 Y C 1.181 177.226 175.900 0.241 0.000 0.965 23 Y CA -0.419 57.751 58.100 0.117 0.000 1.180 23 Y CB 1.248 39.668 38.460 -0.066 0.000 1.139 23 Y HN 0.392 nan 8.280 nan 0.000 0.502 24 S N 2.456 118.324 115.700 0.280 0.000 2.569 24 S HA -0.048 4.420 4.470 -0.003 0.000 0.274 24 S C 1.211 176.026 174.600 0.358 0.000 1.353 24 S CA -0.702 57.657 58.200 0.265 0.000 1.023 24 S CB 0.707 64.022 63.200 0.191 0.000 0.876 24 S HN 0.767 nan 8.310 nan 0.000 0.540 25 L N 3.136 124.549 121.223 0.318 0.000 2.081 25 L HA 0.041 4.379 4.340 -0.003 0.000 0.212 25 L C 2.428 179.478 176.870 0.299 0.000 1.080 25 L CA 2.491 57.527 54.840 0.327 0.000 0.754 25 L CB -1.619 40.550 42.059 0.182 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -0.732 108.221 108.800 0.255 0.000 2.469 26 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.219 26 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.219 26 G C 1.522 176.563 174.900 0.235 0.000 1.150 26 G CA 0.909 46.178 45.100 0.282 0.000 0.763 26 G HN 0.492 nan 8.290 nan 0.000 0.561 27 N N 0.295 119.110 118.700 0.191 0.000 2.104 27 N HA -0.127 4.612 4.740 -0.003 0.000 0.190 27 N C 1.998 177.431 175.510 -0.128 0.000 1.024 27 N CA 1.389 54.504 53.050 0.109 0.000 0.853 27 N CB -0.329 38.167 38.487 0.015 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.080 122.349 121.300 -0.051 0.000 2.381 28 W HA -0.024 4.634 4.660 -0.004 0.000 0.301 28 W C 2.376 178.786 176.519 -0.182 0.000 1.205 28 W CA 0.074 57.294 57.345 -0.209 0.000 1.285 28 W CB -0.800 28.532 29.460 -0.213 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.414 119.564 119.914 0.106 0.000 2.358 29 V HA -0.330 3.788 4.120 -0.003 0.000 0.246 29 V C 2.164 178.164 176.094 -0.157 0.000 1.047 29 V CA 1.736 64.059 62.300 0.039 0.000 1.035 29 V CB -1.195 30.697 31.823 0.116 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.301 118.678 118.600 -0.372 0.000 2.440 30 c HA -0.054 4.514 4.570 -0.003 0.000 0.278 30 c C 3.068 176.935 174.090 -0.372 0.000 1.295 30 c CA 0.790 56.617 56.329 -0.835 0.000 1.738 30 c CB -1.170 40.967 42.510 -0.622 0.000 1.987 30 c HN 0.583 nan 8.230 nan 0.000 0.492 31 A N 0.313 123.058 122.820 -0.125 0.000 1.902 31 A HA 0.113 4.431 4.320 -0.003 0.000 0.217 31 A C 2.464 179.957 177.584 -0.152 0.000 1.181 31 A CA 2.133 54.131 52.037 -0.066 0.000 0.623 31 A CB -1.146 17.684 19.000 -0.282 0.000 0.818 31 A HN 0.794 nan 8.150 nan 0.000 0.443 32 A N -0.470 122.253 122.820 -0.162 0.000 1.933 32 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 32 A C 2.168 179.612 177.584 -0.234 0.000 1.175 32 A CA 1.952 53.936 52.037 -0.088 0.000 0.628 32 A CB -0.396 18.643 19.000 0.065 0.000 0.814 32 A HN 0.355 nan 8.150 nan 0.000 0.444 33 K N -0.702 119.383 120.400 -0.525 0.000 2.026 33 K HA -0.113 4.206 4.320 -0.003 0.000 0.208 33 K C 1.420 177.480 176.600 -0.901 0.000 1.048 33 K CA 1.583 57.134 56.287 -1.227 0.000 0.929 33 K CB -0.448 31.118 32.500 -1.556 0.000 0.713 33 K HN 0.442 nan 8.250 nan 0.000 0.439 34 F N 1.313 121.047 119.950 -0.360 0.000 2.664 34 F HA 0.083 4.608 4.527 -0.003 0.000 0.296 34 F C 2.290 178.020 175.800 -0.117 0.000 1.125 34 F CA 0.407 58.281 58.000 -0.210 0.000 1.444 34 F CB 0.060 38.960 39.000 -0.167 0.000 1.114 34 F HN 0.025 nan 8.300 nan 0.000 0.576 35 E N -0.281 119.936 120.200 0.028 0.000 2.086 35 E HA -0.048 4.300 4.350 -0.003 0.000 0.190 35 E C 1.912 178.526 176.600 0.023 0.000 0.975 35 E CA 1.584 58.023 56.400 0.066 0.000 0.813 35 E CB -0.229 29.523 29.700 0.087 0.000 0.768 35 E HN 0.367 nan 8.360 nan 0.000 0.457 36 S N -0.738 114.938 115.700 -0.040 0.000 2.787 36 S HA 0.101 4.570 4.470 -0.003 0.000 0.255 36 S C 0.353 174.901 174.600 -0.087 0.000 1.051 36 S CA 0.185 58.370 58.200 -0.026 0.000 1.124 36 S CB 0.135 63.353 63.200 0.031 0.000 1.104 36 S HN 0.090 nan 8.310 nan 0.000 0.623 37 N N 1.261 119.804 118.700 -0.262 0.000 2.735 37 N HA -0.223 4.515 4.740 -0.003 0.000 0.248 37 N C -0.419 174.932 175.510 -0.265 0.000 1.083 37 N CA 0.907 53.702 53.050 -0.426 0.000 0.703 37 N CB -2.373 35.988 38.487 -0.211 0.000 1.005 37 N HN 0.579 nan 8.380 nan 0.000 0.550 38 F N -4.013 115.917 119.950 -0.033 0.000 3.006 38 F HA -0.278 4.247 4.527 -0.003 0.000 0.289 38 F C 0.792 176.660 175.800 0.113 0.000 0.772 38 F CA 0.764 58.785 58.000 0.035 0.000 1.162 38 F CB -2.163 36.876 39.000 0.066 0.000 1.382 38 F HN 0.459 nan 8.300 nan 0.000 0.406 39 N N 0.917 119.743 118.700 0.210 0.000 2.426 39 N HA 0.291 5.029 4.740 -0.003 0.000 0.257 39 N C 1.160 176.762 175.510 0.154 0.000 1.002 39 N CA 0.563 53.710 53.050 0.162 0.000 0.942 39 N CB 1.215 39.757 38.487 0.090 0.000 1.112 39 N HN 0.206 nan 8.380 nan 0.000 0.499 40 T N 0.597 115.258 114.554 0.179 0.000 3.007 40 T HA -0.093 4.255 4.350 -0.003 0.000 0.270 40 T C 0.924 175.695 174.700 0.119 0.000 1.107 40 T CA 1.022 63.218 62.100 0.161 0.000 1.118 40 T CB 0.005 68.982 68.868 0.182 0.000 0.889 40 T HN 0.462 nan 8.240 nan 0.000 0.506 41 Q N 0.875 120.733 119.800 0.097 0.000 2.392 41 Q HA 0.419 4.757 4.340 -0.003 0.000 0.203 41 Q C 1.142 177.188 176.000 0.077 0.000 0.917 41 Q CA 0.274 56.128 55.803 0.085 0.000 0.939 41 Q CB -0.150 28.625 28.738 0.062 0.000 1.063 41 Q HN 0.735 nan 8.270 nan 0.000 0.516 42 A N 2.331 125.193 122.820 0.071 0.000 2.565 42 A HA 0.239 4.558 4.320 -0.003 0.000 0.237 42 A C 0.472 178.069 177.584 0.021 0.000 1.053 42 A CA 0.642 52.705 52.037 0.043 0.000 0.755 42 A CB -0.051 18.975 19.000 0.043 0.000 0.980 42 A HN 0.279 nan 8.150 nan 0.000 0.506 43 T N -0.135 114.400 114.554 -0.032 0.000 2.933 43 T HA 0.607 4.955 4.350 -0.003 0.000 0.305 43 T C -0.965 173.661 174.700 -0.125 0.000 1.092 43 T CA -0.858 61.157 62.100 -0.141 0.000 1.008 43 T CB 1.533 70.293 68.868 -0.180 0.000 1.102 43 T HN 0.718 nan 8.240 nan 0.000 0.469 44 N N 0.804 119.403 118.700 -0.168 0.000 2.500 44 N HA 0.390 5.128 4.740 -0.003 0.000 0.291 44 N C -0.927 174.508 175.510 -0.125 0.000 1.092 44 N CA -0.650 52.339 53.050 -0.102 0.000 0.890 44 N CB 1.499 39.958 38.487 -0.046 0.000 1.466 44 N HN 0.505 nan 8.380 nan 0.000 0.507 45 R N 2.572 123.015 120.500 -0.095 0.000 2.390 45 R HA 0.353 4.691 4.340 -0.003 0.000 0.291 45 R C -0.753 175.518 176.300 -0.047 0.000 1.070 45 R CA -0.180 55.871 56.100 -0.080 0.000 1.014 45 R CB 0.048 30.314 30.300 -0.058 0.000 1.007 45 R HN 0.689 nan 8.270 nan 0.000 0.466 46 N N 0.614 119.290 118.700 -0.040 0.000 2.466 46 N HA 0.093 4.831 4.740 -0.003 0.000 0.294 46 N C 0.732 176.229 175.510 -0.022 0.000 1.129 46 N CA -0.178 52.859 53.050 -0.022 0.000 0.931 46 N CB 1.530 40.009 38.487 -0.013 0.000 1.193 46 N HN 0.504 nan 8.380 nan 0.000 0.500 47 T N -3.106 111.440 114.554 -0.013 0.000 3.155 47 T HA -0.112 4.236 4.350 -0.003 0.000 0.264 47 T C 0.630 175.319 174.700 -0.018 0.000 1.160 47 T CA 0.590 62.682 62.100 -0.013 0.000 1.075 47 T CB -0.225 68.639 68.868 -0.006 0.000 0.921 47 T HN 0.566 nan 8.240 nan 0.000 0.533 48 D N 0.289 120.673 120.400 -0.026 0.000 2.342 48 D HA 0.237 4.875 4.640 -0.003 0.000 0.221 48 D C 1.563 177.828 176.300 -0.058 0.000 1.101 48 D CA 0.348 54.325 54.000 -0.039 0.000 0.837 48 D CB -0.453 40.321 40.800 -0.043 0.000 0.938 48 D HN 0.519 nan 8.370 nan 0.000 0.508 49 G N 0.467 109.238 108.800 -0.048 0.000 2.195 49 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 49 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 49 G C 0.439 175.307 174.900 -0.054 0.000 0.984 49 G CA 0.416 45.486 45.100 -0.050 0.000 0.633 49 G HN 0.785 nan 8.290 nan 0.000 0.525 50 S N -0.707 114.953 115.700 -0.067 0.000 2.730 50 S HA 0.871 5.339 4.470 -0.003 0.000 0.284 50 S C -0.198 174.383 174.600 -0.031 0.000 1.153 50 S CA 0.473 58.639 58.200 -0.056 0.000 0.995 50 S CB 2.454 65.589 63.200 -0.109 0.000 1.058 50 S HN 0.778 nan 8.310 nan 0.000 0.552 51 T N 1.144 115.696 114.554 -0.003 0.000 2.933 51 T HA 0.463 4.811 4.350 -0.003 0.000 0.305 51 T C -1.911 172.703 174.700 -0.144 0.000 1.092 51 T CA -0.744 61.276 62.100 -0.134 0.000 1.008 51 T CB 1.519 70.214 68.868 -0.289 0.000 1.102 51 T HN 0.621 nan 8.240 nan 0.000 0.469 52 D N 1.574 121.852 120.400 -0.202 0.000 2.198 52 D HA 0.427 5.065 4.640 -0.003 0.000 0.245 52 D C -0.883 175.291 176.300 -0.210 0.000 1.079 52 D CA 0.026 53.993 54.000 -0.054 0.000 0.854 52 D CB 1.005 41.821 40.800 0.026 0.000 1.148 52 D HN 0.400 nan 8.370 nan 0.000 0.456 53 Y N 0.304 120.664 120.300 0.100 0.000 2.446 53 Y HA 0.512 5.060 4.550 -0.003 0.000 0.345 53 Y C 1.175 177.129 175.900 0.090 0.000 0.984 53 Y CA -0.452 57.699 58.100 0.085 0.000 1.058 53 Y CB 2.076 40.582 38.460 0.077 0.000 1.220 53 Y HN 0.633 nan 8.280 nan 0.000 0.455 54 G N 1.779 110.717 108.800 0.230 0.000 2.782 54 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.228 54 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.228 54 G C 0.646 175.620 174.900 0.123 0.000 1.372 54 G CA -0.068 45.130 45.100 0.163 0.000 0.862 54 G HN 0.894 nan 8.290 nan 0.000 0.547 55 I N -0.435 120.195 120.570 0.100 0.000 2.399 55 I HA -0.066 4.103 4.170 -0.003 0.000 0.254 55 I C 1.979 178.121 176.117 0.042 0.000 1.146 55 I CA 1.690 63.033 61.300 0.072 0.000 1.412 55 I CB -0.118 37.906 38.000 0.039 0.000 1.076 55 I HN 0.380 nan 8.210 nan 0.000 0.432 56 L N 0.321 121.584 121.223 0.068 0.000 2.857 56 L HA 0.192 4.531 4.340 -0.003 0.000 0.249 56 L C 0.007 177.054 176.870 0.295 0.000 1.172 56 L CA -0.214 54.679 54.840 0.089 0.000 0.980 56 L CB 0.232 42.314 42.059 0.039 0.000 1.299 56 L HN 0.170 nan 8.230 nan 0.000 0.535 57 Q N 1.283 121.216 119.800 0.222 0.000 2.437 57 Q HA -0.187 4.151 4.340 -0.003 0.000 0.354 57 Q C -0.186 175.977 176.000 0.272 0.000 1.402 57 Q CA 1.029 56.967 55.803 0.226 0.000 1.020 57 Q CB -1.558 27.300 28.738 0.200 0.000 1.220 57 Q HN 0.504 nan 8.270 nan 0.000 0.368 58 I N 1.060 121.799 120.570 0.281 0.000 2.496 58 I HA 0.065 4.233 4.170 -0.003 0.000 0.285 58 I C 1.300 177.618 176.117 0.336 0.000 1.080 58 I CA -0.065 61.393 61.300 0.263 0.000 1.404 58 I CB 0.591 38.725 38.000 0.223 0.000 1.403 58 I HN 0.178 nan 8.210 nan 0.000 0.539 59 N N 3.909 122.835 118.700 0.378 0.000 2.488 59 N HA -0.004 4.735 4.740 -0.003 0.000 0.274 59 N C 1.006 176.728 175.510 0.352 0.000 1.111 59 N CA -0.051 53.219 53.050 0.367 0.000 0.974 59 N CB 1.251 39.964 38.487 0.377 0.000 1.089 59 N HN 0.723 nan 8.380 nan 0.000 0.465 60 S N 3.317 119.169 115.700 0.253 0.000 2.515 60 S HA -0.065 4.403 4.470 -0.003 0.000 0.231 60 S C 1.680 176.248 174.600 -0.053 0.000 0.987 60 S CA 0.257 58.549 58.200 0.153 0.000 0.936 60 S CB 0.091 63.429 63.200 0.230 0.000 0.766 60 S HN 0.554 nan 8.310 nan 0.000 0.528 61 R N 0.640 121.010 120.500 -0.216 0.000 2.092 61 R HA 0.111 4.449 4.340 -0.003 0.000 0.231 61 R C 1.321 177.177 176.300 -0.740 0.000 1.119 61 R CA 1.657 57.372 56.100 -0.642 0.000 0.970 61 R CB -0.402 29.167 30.300 -1.219 0.000 0.864 61 R HN 0.680 nan 8.270 nan 0.000 0.440 62 W N -3.267 117.870 121.300 -0.272 0.000 2.974 62 W HA 0.155 4.813 4.660 -0.004 0.000 0.250 62 W C 1.079 177.160 176.519 -0.731 0.000 1.074 62 W CA -0.437 56.546 57.345 -0.603 0.000 1.410 62 W CB -0.586 28.297 29.460 -0.961 0.000 0.846 62 W HN 0.069 nan 8.180 nan 0.000 0.680 63 W N 1.085 122.515 121.300 0.216 0.000 2.683 63 W HA 0.124 4.784 4.660 0.001 0.000 0.267 63 W C 0.980 177.539 176.519 0.068 0.000 1.243 63 W CA 0.621 58.043 57.345 0.129 0.000 1.380 63 W CB -0.183 29.350 29.460 0.122 0.000 1.063 63 W HN -0.321 nan 8.180 nan 0.000 0.599 64 C N -0.698 118.726 119.300 0.207 0.000 3.090 64 C HA 0.632 5.090 4.460 -0.003 0.000 0.305 64 C C -0.602 174.390 174.990 0.003 0.000 1.292 64 C CA -1.430 57.638 59.018 0.084 0.000 1.482 64 C CB 0.908 28.674 27.740 0.044 0.000 1.897 64 C HN 0.178 nan 8.230 nan 0.000 0.469 65 N N 1.045 119.725 118.700 -0.035 0.000 2.422 65 N HA 0.443 5.181 4.740 -0.003 0.000 0.266 65 N C 0.106 175.563 175.510 -0.089 0.000 1.007 65 N CA -0.049 52.970 53.050 -0.051 0.000 0.941 65 N CB 0.899 39.364 38.487 -0.038 0.000 1.115 65 N HN 0.851 nan 8.380 nan 0.000 0.492 66 D N 2.330 122.688 120.400 -0.070 0.000 2.479 66 D HA 0.175 4.813 4.640 -0.003 0.000 0.218 66 D C 1.003 177.292 176.300 -0.018 0.000 1.177 66 D CA -0.025 53.933 54.000 -0.070 0.000 0.830 66 D CB -0.506 40.283 40.800 -0.018 0.000 1.014 66 D HN 0.686 nan 8.370 nan 0.000 0.503 67 G N 2.277 111.063 108.800 -0.025 0.000 2.212 67 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.267 67 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.267 67 G C 0.752 175.646 174.900 -0.010 0.000 1.002 67 G CA 0.721 45.810 45.100 -0.018 0.000 0.729 67 G HN 0.674 nan 8.290 nan 0.000 0.517 68 R N -1.345 119.152 120.500 -0.004 0.000 2.548 68 R HA 0.294 4.633 4.340 -0.003 0.000 0.449 68 R C -0.610 175.681 176.300 -0.014 0.000 0.928 68 R CA 0.033 56.131 56.100 -0.003 0.000 1.107 68 R CB -0.106 30.202 30.300 0.014 0.000 1.557 68 R HN 0.164 nan 8.270 nan 0.000 0.584 69 T N 3.049 117.582 114.554 -0.033 0.000 2.791 69 T HA 0.395 4.743 4.350 -0.003 0.000 0.288 69 T C -2.662 171.983 174.700 -0.091 0.000 0.999 69 T CA -1.585 60.476 62.100 -0.066 0.000 0.952 69 T CB 2.091 70.909 68.868 -0.084 0.000 0.938 69 T HN 0.003 nan 8.240 nan 0.000 0.444 70 P HA 0.207 nan 4.420 nan 0.000 0.266 70 P C 0.962 178.189 177.300 -0.122 0.000 1.195 70 P CA 0.438 63.485 63.100 -0.088 0.000 0.768 70 P CB 0.278 31.933 31.700 -0.075 0.000 0.838 71 G N 2.059 110.801 108.800 -0.098 0.000 2.421 71 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.300 71 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.300 71 G C 0.256 175.058 174.900 -0.164 0.000 0.974 71 G CA 0.418 45.455 45.100 -0.105 0.000 1.062 71 G HN 0.740 nan 8.290 nan 0.000 0.514 72 S N -1.097 114.508 115.700 -0.158 0.000 2.585 72 S HA 0.759 5.227 4.470 -0.003 0.000 0.277 72 S C 0.197 174.714 174.600 -0.138 0.000 1.241 72 S CA -0.735 57.343 58.200 -0.204 0.000 1.041 72 S CB 2.552 65.655 63.200 -0.162 0.000 0.987 72 S HN 0.689 nan 8.310 nan 0.000 0.512 73 R N 0.711 121.124 120.500 -0.145 0.000 2.711 73 R HA 0.418 4.756 4.340 -0.003 0.000 0.284 73 R C -1.146 175.109 176.300 -0.074 0.000 0.968 73 R CA -0.633 55.420 56.100 -0.079 0.000 0.924 73 R CB 1.012 31.289 30.300 -0.038 0.000 1.162 73 R HN 0.746 nan 8.270 nan 0.000 0.465 74 N N 4.323 123.000 118.700 -0.039 0.000 2.990 74 N HA 0.148 4.887 4.740 -0.003 0.000 0.288 74 N C 0.509 176.034 175.510 0.026 0.000 1.624 74 N CA -0.143 52.906 53.050 -0.002 0.000 0.961 74 N CB 0.373 38.861 38.487 0.001 0.000 1.259 74 N HN 0.662 nan 8.380 nan 0.000 0.489 75 L N -0.630 120.602 121.223 0.014 0.000 2.265 75 L HA -0.097 4.241 4.340 -0.003 0.000 0.215 75 L C 1.296 178.285 176.870 0.199 0.000 1.117 75 L CA 0.787 55.670 54.840 0.072 0.000 0.782 75 L CB -0.123 41.907 42.059 -0.047 0.000 0.914 75 L HN 0.488 nan 8.230 nan 0.000 0.441 76 c N -0.567 118.181 118.600 0.246 0.000 2.697 76 c HA 0.142 4.711 4.570 -0.003 0.000 0.267 76 c C 1.371 175.530 174.090 0.114 0.000 1.278 76 c CA -0.534 55.920 56.329 0.209 0.000 1.708 76 c CB -1.278 41.377 42.510 0.241 0.000 1.860 76 c HN 0.654 nan 8.230 nan 0.000 0.589 77 N N 1.291 120.044 118.700 0.088 0.000 2.738 77 N HA -0.197 4.541 4.740 -0.003 0.000 0.249 77 N C -0.834 174.697 175.510 0.036 0.000 1.047 77 N CA 1.327 54.407 53.050 0.050 0.000 0.707 77 N CB -1.155 37.359 38.487 0.044 0.000 0.937 77 N HN 0.661 nan 8.380 nan 0.000 0.545 78 I N -3.569 117.022 120.570 0.034 0.000 3.004 78 I HA 0.669 4.838 4.170 -0.003 0.000 0.305 78 I C -2.755 173.353 176.117 -0.014 0.000 1.312 78 I CA -2.132 59.175 61.300 0.012 0.000 0.992 78 I CB 1.858 39.868 38.000 0.017 0.000 1.282 78 I HN -0.202 nan 8.210 nan 0.000 0.449 79 P HA 0.176 nan 4.420 nan 0.000 0.280 79 P C 0.425 177.645 177.300 -0.133 0.000 1.244 79 P CA -0.182 62.872 63.100 -0.077 0.000 0.784 79 P CB 1.310 32.973 31.700 -0.062 0.000 0.913 80 C N 1.896 121.045 119.300 -0.252 0.000 2.403 80 C HA -0.145 4.313 4.460 -0.003 0.000 0.279 80 C C 2.953 177.689 174.990 -0.423 0.000 1.269 80 C CA 1.868 60.591 59.018 -0.492 0.000 1.774 80 C CB -1.941 25.115 27.740 -1.140 0.000 1.993 80 C HN 0.714 nan 8.230 nan 0.000 0.496 81 S N 1.834 117.370 115.700 -0.273 0.000 2.419 81 S HA -0.103 4.365 4.470 -0.003 0.000 0.235 81 S C 1.868 176.436 174.600 -0.054 0.000 1.019 81 S CA 1.319 59.447 58.200 -0.121 0.000 0.982 81 S CB -0.486 62.675 63.200 -0.065 0.000 0.789 81 S HN 0.666 nan 8.310 nan 0.000 0.490 82 A N 1.386 124.171 122.820 -0.058 0.000 2.121 82 A HA 0.303 4.621 4.320 -0.003 0.000 0.218 82 A C 2.030 179.612 177.584 -0.003 0.000 1.154 82 A CA 0.737 52.761 52.037 -0.022 0.000 0.679 82 A CB -0.642 18.346 19.000 -0.020 0.000 0.795 82 A HN 0.585 nan 8.150 nan 0.000 0.458 83 L N -0.856 120.363 121.223 -0.006 0.000 2.591 83 L HA 0.148 4.486 4.340 -0.003 0.000 0.228 83 L C 0.886 177.806 176.870 0.084 0.000 1.133 83 L CA 0.151 55.016 54.840 0.043 0.000 0.880 83 L CB -0.062 42.041 42.059 0.072 0.000 1.033 83 L HN 0.319 nan 8.230 nan 0.000 0.450 84 L N -0.653 120.615 121.223 0.076 0.000 2.872 84 L HA 0.184 4.522 4.340 -0.003 0.000 0.245 84 L C 0.973 177.887 176.870 0.072 0.000 1.211 84 L CA -0.264 54.636 54.840 0.100 0.000 1.013 84 L CB 0.006 42.137 42.059 0.120 0.000 1.326 84 L HN 0.185 nan 8.230 nan 0.000 0.525 85 S N -2.141 113.594 115.700 0.058 0.000 2.669 85 S HA 0.254 4.723 4.470 -0.003 0.000 0.270 85 S C 1.094 175.736 174.600 0.069 0.000 1.225 85 S CA -0.569 57.660 58.200 0.049 0.000 0.991 85 S CB 1.774 64.995 63.200 0.034 0.000 0.987 85 S HN 0.085 nan 8.310 nan 0.000 0.552 86 S N 0.224 115.954 115.700 0.050 0.000 2.522 86 S HA 0.038 4.506 4.470 -0.003 0.000 0.227 86 S C 0.392 175.060 174.600 0.114 0.000 0.986 86 S CA 0.393 58.621 58.200 0.047 0.000 0.929 86 S CB -0.395 62.791 63.200 -0.025 0.000 0.769 86 S HN 0.813 nan 8.310 nan 0.000 0.529 87 D N 1.681 122.134 120.400 0.089 0.000 2.329 87 D HA 0.152 4.790 4.640 -0.003 0.000 0.232 87 D C 0.993 177.314 176.300 0.034 0.000 1.088 87 D CA -0.438 53.614 54.000 0.086 0.000 0.835 87 D CB 0.880 41.713 40.800 0.055 0.000 1.078 87 D HN 0.288 nan 8.370 nan 0.000 0.495 88 I N 1.134 121.687 120.570 -0.027 0.000 3.444 88 I HA -0.049 4.119 4.170 -0.003 0.000 0.287 88 I C 1.331 177.261 176.117 -0.312 0.000 1.302 88 I CA -0.101 61.093 61.300 -0.176 0.000 1.368 88 I CB -0.206 37.609 38.000 -0.308 0.000 1.048 88 I HN 0.115 nan 8.210 nan 0.000 0.487 89 T N 2.148 116.530 114.554 -0.286 0.000 2.620 89 T HA -0.301 4.047 4.350 -0.003 0.000 0.267 89 T C 2.162 176.778 174.700 -0.138 0.000 1.044 89 T CA 2.419 64.385 62.100 -0.222 0.000 1.161 89 T CB -0.405 68.480 68.868 0.028 0.000 0.862 89 T HN 0.668 nan 8.240 nan 0.000 0.438 90 A N 1.104 123.878 122.820 -0.077 0.000 1.883 90 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 90 A C 2.653 180.201 177.584 -0.060 0.000 1.186 90 A CA 2.261 54.270 52.037 -0.046 0.000 0.624 90 A CB -1.011 17.979 19.000 -0.018 0.000 0.822 90 A HN 0.460 nan 8.150 nan 0.000 0.444 91 S N -0.624 115.031 115.700 -0.076 0.000 2.368 91 S HA -0.125 4.343 4.470 -0.003 0.000 0.225 91 S C 1.906 176.430 174.600 -0.127 0.000 1.030 91 S CA 1.430 59.590 58.200 -0.065 0.000 0.999 91 S CB -0.451 62.714 63.200 -0.058 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.977 122.754 119.914 -0.229 0.000 2.343 92 V HA -0.159 3.960 4.120 -0.003 0.000 0.247 92 V C 2.111 178.046 176.094 -0.265 0.000 1.051 92 V CA 1.510 63.620 62.300 -0.317 0.000 1.036 92 V CB -0.742 30.832 31.823 -0.415 0.000 0.654 92 V HN 0.436 nan 8.190 nan 0.000 0.451 93 N N -0.558 118.035 118.700 -0.177 0.000 2.166 93 N HA -0.174 4.564 4.740 -0.003 0.000 0.186 93 N C 1.859 177.313 175.510 -0.095 0.000 1.019 93 N CA 1.748 54.721 53.050 -0.128 0.000 0.856 93 N CB -0.743 37.706 38.487 -0.063 0.000 0.993 93 N HN 0.566 nan 8.380 nan 0.000 0.426 94 c N 0.988 119.548 118.600 -0.067 0.000 2.466 94 c HA 0.196 4.764 4.570 -0.003 0.000 0.278 94 c C 2.790 176.816 174.090 -0.105 0.000 1.288 94 c CA 0.881 57.184 56.329 -0.042 0.000 1.722 94 c CB -1.158 41.358 42.510 0.009 0.000 2.017 94 c HN 0.454 nan 8.230 nan 0.000 0.488 95 A N 0.424 123.207 122.820 -0.063 0.000 1.933 95 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 95 A C 2.206 179.814 177.584 0.038 0.000 1.175 95 A CA 1.779 53.865 52.037 0.082 0.000 0.628 95 A CB -0.606 18.425 19.000 0.051 0.000 0.814 95 A HN 0.759 nan 8.150 nan 0.000 0.444 96 K N -0.510 119.794 120.400 -0.160 0.000 2.209 96 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 96 K C 2.127 178.757 176.600 0.050 0.000 1.048 96 K CA 1.569 57.750 56.287 -0.177 0.000 0.940 96 K CB -0.093 32.145 32.500 -0.436 0.000 0.729 96 K HN 0.549 nan 8.250 nan 0.000 0.451 97 K N 1.191 121.576 120.400 -0.025 0.000 2.076 97 K HA -0.022 4.297 4.320 -0.003 0.000 0.204 97 K C 1.973 178.496 176.600 -0.129 0.000 1.051 97 K CA 0.675 56.959 56.287 -0.005 0.000 0.949 97 K CB 0.096 32.616 32.500 0.032 0.000 0.726 97 K HN 0.005 nan 8.250 nan 0.000 0.443 98 I N 0.665 120.997 120.570 -0.397 0.000 2.179 98 I HA -0.240 3.929 4.170 -0.003 0.000 0.242 98 I C 2.252 178.211 176.117 -0.264 0.000 1.088 98 I CA 0.815 61.715 61.300 -0.666 0.000 1.357 98 I CB -0.174 37.214 38.000 -1.020 0.000 1.051 98 I HN 0.043 nan 8.210 nan 0.000 0.409 99 V N 0.036 119.967 119.914 0.028 0.000 2.867 99 V HA -0.193 3.925 4.120 -0.003 0.000 0.260 99 V C 1.904 178.078 176.094 0.133 0.000 1.099 99 V CA 2.059 64.453 62.300 0.156 0.000 1.122 99 V CB -0.145 31.950 31.823 0.453 0.000 0.708 99 V HN 0.389 nan 8.190 nan 0.000 0.490 100 S N -0.734 115.042 115.700 0.126 0.000 2.577 100 S HA 0.078 4.546 4.470 -0.003 0.000 0.219 100 S C 1.044 175.687 174.600 0.072 0.000 0.962 100 S CA 0.318 58.586 58.200 0.113 0.000 0.921 100 S CB 0.069 63.352 63.200 0.139 0.000 0.789 100 S HN 0.660 nan 8.310 nan 0.000 0.497 101 D N 1.350 121.775 120.400 0.043 0.000 2.323 101 D HA 0.249 4.887 4.640 -0.003 0.000 0.239 101 D C 1.331 177.646 176.300 0.025 0.000 1.129 101 D CA 0.584 54.621 54.000 0.062 0.000 0.865 101 D CB -0.376 40.501 40.800 0.127 0.000 0.913 101 D HN 0.420 nan 8.370 nan 0.000 0.517 102 G N 0.417 109.228 108.800 0.020 0.000 2.163 102 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.213 102 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.213 102 G C 0.800 175.702 174.900 0.004 0.000 0.991 102 G CA -0.028 45.079 45.100 0.011 0.000 0.653 102 G HN 0.372 nan 8.290 nan 0.000 0.518 103 N N 0.319 119.014 118.700 -0.008 0.000 2.143 103 N HA 0.357 5.095 4.740 -0.003 0.000 0.229 103 N C 1.423 176.934 175.510 0.002 0.000 1.294 103 N CA 1.152 54.197 53.050 -0.008 0.000 0.883 103 N CB 1.306 39.764 38.487 -0.049 0.000 1.148 103 N HN 1.391 nan 8.380 nan 0.000 0.511 104 G N 2.148 110.961 108.800 0.021 0.000 2.564 104 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.273 104 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.273 104 G C 0.684 175.438 174.900 -0.244 0.000 1.242 104 G CA 0.318 45.436 45.100 0.031 0.000 0.951 104 G HN 0.207 nan 8.290 nan 0.000 0.564 105 M N 1.492 120.669 119.600 -0.706 0.000 2.659 105 M HA 0.050 4.528 4.480 -0.003 0.000 0.243 105 M C 1.879 177.936 176.300 -0.406 0.000 1.111 105 M CA 0.306 55.039 55.300 -0.946 0.000 1.070 105 M CB -0.346 30.778 32.600 -2.460 0.000 1.525 105 M HN 0.458 nan 8.290 nan 0.000 0.517 106 N N 1.125 119.771 118.700 -0.089 0.000 2.520 106 N HA -0.062 4.676 4.740 -0.003 0.000 0.185 106 N C 1.615 177.156 175.510 0.050 0.000 1.068 106 N CA 0.906 54.066 53.050 0.183 0.000 0.911 106 N CB 0.035 38.616 38.487 0.157 0.000 0.961 106 N HN 0.369 nan 8.380 nan 0.000 0.446 107 A N 0.121 122.847 122.820 -0.157 0.000 2.070 107 A HA -0.101 4.217 4.320 -0.003 0.000 0.220 107 A C 0.625 177.958 177.584 -0.417 0.000 1.159 107 A CA 0.536 52.337 52.037 -0.394 0.000 0.656 107 A CB -0.176 18.348 19.000 -0.794 0.000 0.800 107 A HN 0.277 nan 8.150 nan 0.000 0.453 108 W N -0.214 121.072 121.300 -0.023 0.000 2.283 108 W HA 0.364 5.023 4.660 -0.002 0.000 0.317 108 W C 1.045 177.641 176.519 0.128 0.000 1.042 108 W CA -0.850 56.519 57.345 0.040 0.000 1.348 108 W CB 1.123 30.581 29.460 -0.004 0.000 1.216 108 W HN 0.027 nan 8.180 nan 0.000 0.404 109 V N 4.785 124.837 119.914 0.229 0.000 2.392 109 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 109 V C 1.994 178.179 176.094 0.153 0.000 1.059 109 V CA 2.969 65.368 62.300 0.164 0.000 1.051 109 V CB -0.288 31.595 31.823 0.099 0.000 0.658 109 V HN 0.591 nan 8.190 nan 0.000 0.455 110 A N -1.194 121.738 122.820 0.187 0.000 1.930 110 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 110 A C 1.921 179.571 177.584 0.110 0.000 1.175 110 A CA 1.736 53.846 52.037 0.121 0.000 0.627 110 A CB -0.988 18.114 19.000 0.169 0.000 0.815 110 A HN 0.867 nan 8.150 nan 0.000 0.443 111 W N 0.808 122.137 121.300 0.048 0.000 2.355 111 W HA -0.167 4.491 4.660 -0.003 0.000 0.309 111 W C 2.336 178.842 176.519 -0.021 0.000 1.206 111 W CA 1.966 59.304 57.345 -0.011 0.000 1.284 111 W CB -0.143 29.293 29.460 -0.040 0.000 1.145 111 W HN 0.234 nan 8.180 nan 0.000 0.502 112 R N 0.836 121.395 120.500 0.099 0.000 2.091 112 R HA -0.185 4.153 4.340 -0.003 0.000 0.238 112 R C 1.540 177.699 176.300 -0.236 0.000 1.136 112 R CA 2.032 58.059 56.100 -0.121 0.000 0.959 112 R CB -1.198 29.185 30.300 0.137 0.000 0.856 112 R HN 0.271 nan 8.270 nan 0.000 0.437 113 N N 0.429 119.036 118.700 -0.156 0.000 2.300 113 N HA -0.051 4.687 4.740 -0.003 0.000 0.179 113 N C 1.223 176.565 175.510 -0.280 0.000 1.016 113 N CA 0.966 53.906 53.050 -0.182 0.000 0.876 113 N CB 0.039 38.448 38.487 -0.130 0.000 0.979 113 N HN 0.307 nan 8.380 nan 0.000 0.432 114 R N -1.363 118.914 120.500 -0.373 0.000 2.487 114 R HA 0.315 4.653 4.340 -0.003 0.000 0.272 114 R C 0.743 176.835 176.300 -0.347 0.000 0.928 114 R CA 0.021 55.825 56.100 -0.493 0.000 1.077 114 R CB 0.559 30.209 30.300 -1.083 0.000 1.265 114 R HN 0.170 nan 8.270 nan 0.000 0.537 115 c N 0.131 118.470 118.600 -0.436 0.000 2.735 115 c HA 0.195 4.764 4.570 -0.003 0.000 0.444 115 c C 1.002 174.730 174.090 -0.604 0.000 1.331 115 c CA -0.541 55.534 56.329 -0.423 0.000 2.225 115 c CB 0.145 42.342 42.510 -0.522 0.000 2.917 115 c HN 0.229 nan 8.230 nan 0.000 0.567 116 K N 1.458 121.234 120.400 -1.039 0.000 2.491 116 K HA 0.316 4.634 4.320 -0.003 0.000 0.279 116 K C 1.234 177.626 176.600 -0.346 0.000 1.026 116 K CA 1.283 57.044 56.287 -0.877 0.000 1.070 116 K CB -0.163 31.783 32.500 -0.923 0.000 0.887 116 K HN 0.635 nan 8.250 nan 0.000 0.481 117 G N 2.467 111.164 108.800 -0.171 0.000 2.184 117 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.264 117 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.264 117 G C 0.258 175.133 174.900 -0.043 0.000 0.975 117 G CA 0.834 45.891 45.100 -0.072 0.000 0.642 117 G HN 0.833 nan 8.290 nan 0.000 0.536 118 T N -2.285 112.243 114.554 -0.042 0.000 2.849 118 T HA 0.522 4.871 4.350 -0.003 0.000 0.276 118 T C 0.090 174.825 174.700 0.058 0.000 0.971 118 T CA 0.315 62.421 62.100 0.011 0.000 0.949 118 T CB 1.799 70.691 68.868 0.040 0.000 1.093 118 T HN 0.148 nan 8.240 nan 0.000 0.545 119 D N 0.958 121.396 120.400 0.062 0.000 2.558 119 D HA 0.137 4.775 4.640 -0.003 0.000 0.221 119 D C 1.524 177.895 176.300 0.119 0.000 1.143 119 D CA -0.501 53.538 54.000 0.065 0.000 1.010 119 D CB -0.463 40.350 40.800 0.022 0.000 1.068 119 D HN 0.510 nan 8.370 nan 0.000 0.511 120 V N 1.035 121.068 119.914 0.199 0.000 3.078 120 V HA -0.178 3.940 4.120 -0.003 0.000 0.265 120 V C 1.931 178.214 176.094 0.315 0.000 1.122 120 V CA 1.191 63.712 62.300 0.368 0.000 1.141 120 V CB -0.831 31.196 31.823 0.341 0.000 0.735 120 V HN 0.458 nan 8.190 nan 0.000 0.498 121 Q N 0.577 120.478 119.800 0.168 0.000 2.291 121 Q HA -0.094 4.244 4.340 -0.003 0.000 0.206 121 Q C 2.237 178.280 176.000 0.072 0.000 0.976 121 Q CA 1.458 57.335 55.803 0.124 0.000 0.875 121 Q CB -0.264 28.520 28.738 0.078 0.000 0.927 121 Q HN 0.787 nan 8.270 nan 0.000 0.450 122 A N -0.324 122.485 122.820 -0.018 0.000 2.019 122 A HA -0.169 4.150 4.320 -0.003 0.000 0.219 122 A C 1.233 178.687 177.584 -0.217 0.000 1.164 122 A CA 0.861 52.796 52.037 -0.171 0.000 0.644 122 A CB -0.943 17.865 19.000 -0.320 0.000 0.805 122 A HN 0.624 nan 8.150 nan 0.000 0.449 123 W N -1.504 119.840 121.300 0.073 0.000 2.721 123 W HA 0.112 4.771 4.660 -0.002 0.000 0.245 123 W C 1.178 177.735 176.519 0.062 0.000 1.276 123 W CA 0.087 57.481 57.345 0.081 0.000 1.342 123 W CB -0.046 29.478 29.460 0.106 0.000 1.135 123 W HN 0.233 nan 8.180 nan 0.000 0.654 124 I N 0.194 120.880 120.570 0.193 0.000 4.018 124 I HA 0.075 4.243 4.170 -0.003 0.000 0.337 124 I C 1.290 177.446 176.117 0.065 0.000 1.327 124 I CA -0.435 60.943 61.300 0.129 0.000 1.100 124 I CB -0.484 37.591 38.000 0.125 0.000 1.025 124 I HN -0.186 nan 8.210 nan 0.000 0.396 125 R N 0.406 120.925 120.500 0.031 0.000 2.570 125 R HA 0.375 4.713 4.340 -0.003 0.000 0.277 125 R C 1.127 177.434 176.300 0.012 0.000 1.039 125 R CA 0.812 56.914 56.100 0.004 0.000 1.065 125 R CB -0.069 30.210 30.300 -0.035 0.000 0.964 125 R HN 0.213 nan 8.270 nan 0.000 0.428 126 G N 1.703 110.509 108.800 0.009 0.000 2.184 126 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.264 126 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.264 126 G C 0.033 174.943 174.900 0.015 0.000 0.975 126 G CA 0.235 45.341 45.100 0.010 0.000 0.642 126 G HN 0.759 nan 8.290 nan 0.000 0.536 127 C N 0.750 120.063 119.300 0.021 0.000 2.452 127 C HA 0.657 5.115 4.460 -0.003 0.000 0.379 127 C C 0.879 175.880 174.990 0.017 0.000 1.275 127 C CA -0.713 58.317 59.018 0.021 0.000 2.056 127 C CB 0.734 28.490 27.740 0.028 0.000 2.506 127 C HN 0.478 nan 8.230 nan 0.000 0.560 128 R N 2.872 123.380 120.500 0.013 0.000 3.070 128 R HA 0.522 4.860 4.340 -0.003 0.000 0.252 128 R C -0.398 175.908 176.300 0.011 0.000 1.370 128 R CA 0.139 56.246 56.100 0.011 0.000 1.482 128 R CB -0.413 29.892 30.300 0.008 0.000 1.220 128 R HN 0.625 nan 8.270 nan 0.000 0.622 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502