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 1g1r_1_D DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.315 176.519 -0.340 0.000 1.175 1 W CA 0.000 57.242 57.345 -0.171 0.000 1.226 1 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 2 T N -1.564 112.958 114.554 -0.054 0.000 2.916 2 T HA 0.669 5.018 4.350 -0.002 0.000 0.298 2 T C -1.497 172.766 174.700 -0.728 0.000 1.031 2 T CA -0.620 61.273 62.100 -0.345 0.000 0.993 2 T CB 1.768 70.578 68.868 -0.097 0.000 1.045 2 T HN 0.395 nan 8.240 nan 0.000 0.454 3 Y N 1.397 121.406 120.300 -0.485 0.000 2.320 3 Y HA 0.601 5.150 4.550 -0.002 0.000 0.324 3 Y C 0.905 176.186 175.900 -1.033 0.000 1.190 3 Y CA -0.652 57.079 58.100 -0.615 0.000 1.215 3 Y CB 0.885 39.194 38.460 -0.252 0.000 1.221 3 Y HN 0.677 nan 8.280 nan 0.000 0.486 4 H N 1.975 121.074 119.070 0.048 0.000 3.026 4 H HA 0.211 4.766 4.556 -0.002 0.000 0.352 4 H C -1.356 174.181 175.328 0.348 0.000 1.090 4 H CA -1.016 55.079 56.048 0.080 0.000 1.268 4 H CB 1.181 30.631 29.762 -0.519 0.000 1.816 4 H HN 0.657 nan 8.280 nan 0.000 0.518 5 Y N 0.318 120.827 120.300 0.349 0.000 2.602 5 Y HA 0.660 5.209 4.550 -0.002 0.000 0.330 5 Y C 0.036 176.214 175.900 0.465 0.000 1.114 5 Y CA -2.104 56.267 58.100 0.453 0.000 1.182 5 Y CB 0.656 39.484 38.460 0.613 0.000 1.305 5 Y HN 0.426 nan 8.280 nan 0.000 0.502 6 S N -0.795 115.014 115.700 0.182 0.000 2.448 6 S HA 0.243 4.712 4.470 -0.002 0.000 0.320 6 S C 0.262 174.604 174.600 -0.429 0.000 1.071 6 S CA -0.202 57.895 58.200 -0.170 0.000 1.113 6 S CB 0.271 63.161 63.200 -0.517 0.000 0.972 6 S HN 0.851 nan 8.310 nan 0.000 0.465 7 T N 0.815 115.091 114.554 -0.463 0.000 3.440 7 T HA 0.092 4.441 4.350 -0.002 0.000 0.260 7 T C 0.471 174.836 174.700 -0.558 0.000 1.188 7 T CA 0.301 62.146 62.100 -0.425 0.000 1.020 7 T CB -0.608 68.137 68.868 -0.205 0.000 0.963 7 T HN 0.496 nan 8.240 nan 0.000 0.556 8 K N 0.485 120.402 120.400 -0.806 0.000 2.126 8 K HA 0.869 5.188 4.320 -0.002 0.000 0.245 8 K C -0.970 174.816 176.600 -1.355 0.000 1.068 8 K CA -1.082 54.654 56.287 -0.919 0.000 0.877 8 K CB 1.400 33.490 32.500 -0.683 0.000 1.406 8 K HN 0.105 nan 8.250 nan 0.000 0.490 9 A N 0.593 122.702 122.820 -1.185 0.000 2.374 9 A HA 0.744 5.063 4.320 -0.002 0.000 0.305 9 A C -1.689 175.344 177.584 -0.918 0.000 1.053 9 A CA -0.477 51.039 52.037 -0.869 0.000 0.726 9 A CB 0.652 19.336 19.000 -0.527 0.000 1.229 9 A HN 0.534 nan 8.150 nan 0.000 0.431 10 Y N 0.145 120.371 120.300 -0.123 0.000 2.644 10 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 10 Y C 0.866 176.791 175.900 0.043 0.000 1.119 10 Y CA -0.411 57.642 58.100 -0.079 0.000 1.060 10 Y CB 1.729 40.086 38.460 -0.171 0.000 1.294 10 Y HN 0.828 nan 8.280 nan 0.000 0.472 11 S N -0.918 114.873 115.700 0.152 0.000 2.645 11 S HA 0.047 4.516 4.470 -0.002 0.000 0.266 11 S C 0.562 174.962 174.600 -0.332 0.000 1.258 11 S CA -0.608 57.603 58.200 0.019 0.000 0.990 11 S CB 0.496 63.705 63.200 0.015 0.000 0.967 11 S HN 0.892 nan 8.310 nan 0.000 0.556 12 W N 1.532 122.271 121.300 -0.935 0.000 2.341 12 W HA -0.158 4.501 4.660 -0.002 0.000 0.283 12 W C 1.671 177.908 176.519 -0.472 0.000 1.215 12 W CA 1.882 58.581 57.345 -1.076 0.000 1.211 12 W CB -0.278 28.551 29.460 -1.051 0.000 1.131 12 W HN 0.706 nan 8.180 nan 0.000 0.552 13 N N -0.353 118.301 118.700 -0.078 0.000 2.336 13 N HA -0.046 4.693 4.740 -0.002 0.000 0.177 13 N C 1.725 177.139 175.510 -0.160 0.000 1.018 13 N CA 1.587 54.604 53.050 -0.056 0.000 0.878 13 N CB -0.459 38.061 38.487 0.054 0.000 0.997 13 N HN 0.258 nan 8.380 nan 0.000 0.433 14 I N 0.793 121.272 120.570 -0.153 0.000 2.333 14 I HA -0.130 4.039 4.170 -0.002 0.000 0.246 14 I C 2.050 178.001 176.117 -0.277 0.000 1.106 14 I CA 0.481 61.657 61.300 -0.207 0.000 1.411 14 I CB -0.184 37.711 38.000 -0.175 0.000 1.082 14 I HN -0.030 nan 8.210 nan 0.000 0.420 15 S N 0.866 116.427 115.700 -0.233 0.000 2.365 15 S HA -0.295 4.173 4.470 -0.002 0.000 0.221 15 S C 2.069 176.557 174.600 -0.188 0.000 1.037 15 S CA 1.797 59.885 58.200 -0.186 0.000 1.060 15 S CB -0.522 62.528 63.200 -0.250 0.000 0.974 15 S HN 0.352 nan 8.310 nan 0.000 0.427 16 R N 1.215 121.463 120.500 -0.419 0.000 2.113 16 R HA -0.226 4.113 4.340 -0.002 0.000 0.244 16 R C 2.270 178.451 176.300 -0.198 0.000 1.142 16 R CA 1.931 57.784 56.100 -0.413 0.000 0.953 16 R CB -0.239 29.614 30.300 -0.745 0.000 0.860 16 R HN 0.130 nan 8.270 nan 0.000 0.438 17 K N 0.080 120.375 120.400 -0.176 0.000 1.991 17 K HA -0.240 4.079 4.320 -0.002 0.000 0.212 17 K C 1.875 178.422 176.600 -0.089 0.000 1.049 17 K CA 2.032 58.246 56.287 -0.121 0.000 0.932 17 K CB -1.014 31.412 32.500 -0.123 0.000 0.717 17 K HN 0.342 nan 8.250 nan 0.000 0.441 18 Y N -0.123 120.039 120.300 -0.230 0.000 2.425 18 Y HA -0.299 4.250 4.550 -0.002 0.000 0.285 18 Y C 1.674 177.517 175.900 -0.096 0.000 1.170 18 Y CA 1.574 59.549 58.100 -0.208 0.000 1.304 18 Y CB -0.387 37.900 38.460 -0.289 0.000 0.972 18 Y HN 0.188 nan 8.280 nan 0.000 0.558 19 c N -0.504 118.109 118.600 0.021 0.000 2.525 19 c HA -0.016 4.553 4.570 -0.002 0.000 0.291 19 c C 2.471 176.557 174.090 -0.008 0.000 1.351 19 c CA 0.622 57.004 56.329 0.088 0.000 1.771 19 c CB -0.578 42.034 42.510 0.170 0.000 2.177 19 c HN 0.574 nan 8.230 nan 0.000 0.510 20 Q N 1.117 120.885 119.800 -0.054 0.000 2.224 20 Q HA -0.116 4.222 4.340 -0.002 0.000 0.203 20 Q C 1.522 177.453 176.000 -0.115 0.000 0.970 20 Q CA 1.249 57.014 55.803 -0.063 0.000 0.865 20 Q CB -0.157 28.545 28.738 -0.060 0.000 0.922 20 Q HN 0.751 nan 8.270 nan 0.000 0.445 21 N N 0.676 119.268 118.700 -0.179 0.000 2.158 21 N HA -0.090 4.648 4.740 -0.002 0.000 0.190 21 N C 1.620 176.940 175.510 -0.315 0.000 1.060 21 N CA 0.770 53.687 53.050 -0.223 0.000 0.872 21 N CB -0.064 38.279 38.487 -0.240 0.000 1.055 21 N HN 0.090 nan 8.380 nan 0.000 0.452 22 R N -0.317 119.868 120.500 -0.524 0.000 2.193 22 R HA -0.045 4.293 4.340 -0.002 0.000 0.229 22 R C 0.251 176.023 176.300 -0.880 0.000 1.110 22 R CA 1.081 56.708 56.100 -0.788 0.000 0.988 22 R CB -0.240 29.354 30.300 -1.178 0.000 0.871 22 R HN 0.344 nan 8.270 nan 0.000 0.458 23 Y N -1.341 118.834 120.300 -0.208 0.000 3.224 23 Y HA 0.318 4.867 4.550 -0.002 0.000 0.301 23 Y C 1.758 177.562 175.900 -0.160 0.000 1.663 23 Y CA -1.043 56.964 58.100 -0.157 0.000 0.995 23 Y CB 0.151 38.561 38.460 -0.082 0.000 1.381 23 Y HN -0.325 nan 8.280 nan 0.000 0.643 24 T N -1.092 113.462 114.554 0.002 0.000 3.021 24 T HA 0.160 4.509 4.350 -0.002 0.000 0.245 24 T C -0.128 174.530 174.700 -0.070 0.000 1.028 24 T CA 1.012 63.014 62.100 -0.165 0.000 1.139 24 T CB 0.319 68.888 68.868 -0.498 0.000 0.884 24 T HN 0.517 nan 8.240 nan 0.000 0.457 25 D N -1.283 119.126 120.400 0.015 0.000 3.554 25 D HA 0.209 4.848 4.640 -0.002 0.000 0.366 25 D C -1.697 174.789 176.300 0.310 0.000 1.537 25 D CA -0.552 53.574 54.000 0.209 0.000 0.876 25 D CB 0.297 41.324 40.800 0.378 0.000 1.474 25 D HN -0.000 nan 8.370 nan 0.000 0.542 26 L N 1.904 123.260 121.223 0.221 0.000 2.334 26 L HA 0.356 4.695 4.340 -0.002 0.000 0.277 26 L C 0.511 177.371 176.870 -0.018 0.000 1.075 26 L CA -0.972 53.940 54.840 0.119 0.000 0.804 26 L CB 1.627 43.691 42.059 0.009 0.000 1.174 26 L HN 0.318 nan 8.230 nan 0.000 0.438 27 V N 1.207 121.064 119.914 -0.095 0.000 2.780 27 V HA 0.045 4.164 4.120 -0.002 0.000 0.301 27 V C 0.456 176.154 176.094 -0.660 0.000 1.168 27 V CA -0.362 61.680 62.300 -0.430 0.000 1.305 27 V CB -0.457 31.170 31.823 -0.327 0.000 0.858 27 V HN 0.826 nan 8.190 nan 0.000 0.502 28 A N 6.750 128.834 122.820 -1.227 0.000 2.273 28 A HA 0.781 5.100 4.320 -0.002 0.000 0.315 28 A C -0.224 176.537 177.584 -1.371 0.000 1.256 28 A CA -0.774 50.422 52.037 -1.401 0.000 0.851 28 A CB 0.408 18.732 19.000 -1.127 0.000 1.172 28 A HN 0.871 nan 8.150 nan 0.000 0.508 29 I N 2.016 121.437 120.570 -1.914 0.000 2.499 29 I HA 0.292 4.460 4.170 -0.002 0.000 0.296 29 I C 1.051 176.848 176.117 -0.534 0.000 0.992 29 I CA -0.081 60.749 61.300 -0.783 0.000 1.297 29 I CB 1.815 39.625 38.000 -0.317 0.000 1.410 29 I HN 0.974 nan 8.210 nan 0.000 0.507 30 Q N 3.569 123.335 119.800 -0.057 0.000 1.988 30 Q HA 0.215 4.553 4.340 -0.002 0.000 0.202 30 Q C -1.002 175.060 176.000 0.103 0.000 0.760 30 Q CA -0.499 55.330 55.803 0.044 0.000 0.940 30 Q CB 0.506 29.258 28.738 0.022 0.000 1.214 30 Q HN 0.807 nan 8.270 nan 0.000 0.432 31 N N -0.881 117.888 118.700 0.116 0.000 2.827 31 N HA 0.143 4.882 4.740 -0.002 0.000 0.248 31 N C -0.169 175.395 175.510 0.089 0.000 1.074 31 N CA -0.671 52.433 53.050 0.090 0.000 1.042 31 N CB 1.060 39.580 38.487 0.055 0.000 1.684 31 N HN -0.220 nan 8.380 nan 0.000 0.542 32 K N 0.880 121.317 120.400 0.062 0.000 2.206 32 K HA -0.262 4.057 4.320 -0.002 0.000 0.211 32 K C 0.838 177.475 176.600 0.062 0.000 1.047 32 K CA 1.510 57.824 56.287 0.045 0.000 0.933 32 K CB -0.417 32.091 32.500 0.013 0.000 0.721 32 K HN 0.631 nan 8.250 nan 0.000 0.471 33 N N 1.000 119.738 118.700 0.062 0.000 2.120 33 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 33 N C 1.706 177.295 175.510 0.131 0.000 1.024 33 N CA 1.076 54.170 53.050 0.073 0.000 0.852 33 N CB -0.050 38.462 38.487 0.042 0.000 1.003 33 N HN 0.413 nan 8.380 nan 0.000 0.424 34 E N 0.471 120.761 120.200 0.150 0.000 2.031 34 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 34 E C 2.135 178.843 176.600 0.180 0.000 0.994 34 E CA 0.804 57.344 56.400 0.234 0.000 0.800 34 E CB -0.076 29.778 29.700 0.255 0.000 0.752 34 E HN 0.344 nan 8.360 nan 0.000 0.447 35 I N 1.517 122.160 120.570 0.122 0.000 2.099 35 I HA -0.309 3.860 4.170 -0.002 0.000 0.239 35 I C 2.543 178.690 176.117 0.050 0.000 1.066 35 I CA 1.273 62.622 61.300 0.083 0.000 1.324 35 I CB -0.517 37.562 38.000 0.131 0.000 1.037 35 I HN 0.175 nan 8.210 nan 0.000 0.401 36 D N 0.488 120.929 120.400 0.069 0.000 2.133 36 D HA -0.301 4.338 4.640 -0.002 0.000 0.192 36 D C 2.100 178.440 176.300 0.068 0.000 1.001 36 D CA 1.926 55.959 54.000 0.055 0.000 0.844 36 D CB -0.238 40.601 40.800 0.066 0.000 0.944 36 D HN 0.367 nan 8.370 nan 0.000 0.447 37 Y N 1.214 121.509 120.300 -0.008 0.000 2.049 37 Y HA -0.205 4.344 4.550 -0.002 0.000 0.277 37 Y C 2.548 178.404 175.900 -0.074 0.000 1.143 37 Y CA 1.646 59.740 58.100 -0.009 0.000 1.115 37 Y CB -0.891 37.602 38.460 0.054 0.000 0.975 37 Y HN -0.033 nan 8.280 nan 0.000 0.487 38 L N 0.370 121.392 121.223 -0.335 0.000 1.978 38 L HA -0.367 3.972 4.340 -0.002 0.000 0.218 38 L C 2.240 178.854 176.870 -0.428 0.000 1.075 38 L CA 2.103 56.608 54.840 -0.558 0.000 0.767 38 L CB -1.026 40.733 42.059 -0.500 0.000 0.890 38 L HN 0.316 nan 8.230 nan 0.000 0.434 39 N N 0.146 118.698 118.700 -0.247 0.000 2.661 39 N HA -0.219 4.520 4.740 -0.002 0.000 0.196 39 N C 1.156 176.573 175.510 -0.155 0.000 1.129 39 N CA 1.192 54.149 53.050 -0.155 0.000 0.938 39 N CB 0.090 38.540 38.487 -0.061 0.000 0.966 39 N HN 0.483 nan 8.380 nan 0.000 0.450 40 K N -2.579 117.681 120.400 -0.233 0.000 2.529 40 K HA 0.119 4.438 4.320 -0.002 0.000 0.215 40 K C 0.995 177.459 176.600 -0.227 0.000 1.286 40 K CA 0.441 56.619 56.287 -0.181 0.000 0.997 40 K CB 0.358 32.795 32.500 -0.105 0.000 1.063 40 K HN 0.080 nan 8.250 nan 0.000 0.590 41 V N -0.155 119.530 119.914 -0.382 0.000 2.795 41 V HA 0.218 4.337 4.120 -0.002 0.000 0.243 41 V C 1.277 177.185 176.094 -0.309 0.000 1.069 41 V CA -0.150 61.950 62.300 -0.333 0.000 1.089 41 V CB -0.506 31.041 31.823 -0.459 0.000 0.756 41 V HN 0.050 nan 8.190 nan 0.000 0.471 42 L N 2.265 123.254 121.223 -0.389 0.000 2.476 42 L HA 0.300 4.639 4.340 -0.002 0.000 0.264 42 L C -1.838 174.912 176.870 -0.201 0.000 1.224 42 L CA -1.244 53.351 54.840 -0.408 0.000 0.821 42 L CB 0.393 42.134 42.059 -0.530 0.000 1.101 42 L HN 0.176 nan 8.230 nan 0.000 0.488 43 P HA 0.131 nan 4.420 nan 0.000 0.286 43 P C -1.642 175.677 177.300 0.032 0.000 1.292 43 P CA -0.540 62.538 63.100 -0.037 0.000 0.842 43 P CB 0.967 32.627 31.700 -0.066 0.000 1.207 44 Y N 0.784 120.938 120.300 -0.243 0.000 2.304 44 Y HA 0.404 4.953 4.550 -0.002 0.000 0.328 44 Y C -1.220 174.392 175.900 -0.480 0.000 1.123 44 Y CA -0.321 57.658 58.100 -0.203 0.000 1.218 44 Y CB 0.270 38.641 38.460 -0.148 0.000 1.207 44 Y HN 0.206 nan 8.280 nan 0.000 0.495 45 Y N 3.652 123.468 120.300 -0.807 0.000 2.362 45 Y HA 0.164 4.712 4.550 -0.002 0.000 0.326 45 Y C 1.145 176.392 175.900 -1.087 0.000 1.083 45 Y CA -0.556 56.961 58.100 -0.972 0.000 1.073 45 Y CB 1.780 39.544 38.460 -1.159 0.000 1.211 45 Y HN 0.687 nan 8.280 nan 0.000 0.433 46 S N 0.151 115.349 115.700 -0.836 0.000 2.390 46 S HA -0.272 4.197 4.470 -0.002 0.000 0.234 46 S C 1.795 176.069 174.600 -0.543 0.000 1.063 46 S CA 2.318 60.151 58.200 -0.612 0.000 1.108 46 S CB -0.561 62.448 63.200 -0.318 0.000 0.975 46 S HN 0.576 nan 8.310 nan 0.000 0.442 47 S N 0.282 115.780 115.700 -0.336 0.000 2.481 47 S HA 0.234 4.702 4.470 -0.002 0.000 0.231 47 S C 0.105 174.626 174.600 -0.131 0.000 0.996 47 S CA 0.510 58.592 58.200 -0.197 0.000 0.942 47 S CB -0.643 62.504 63.200 -0.089 0.000 0.768 47 S HN 0.602 nan 8.310 nan 0.000 0.520 48 Y N -1.767 118.414 120.300 -0.199 0.000 2.930 48 Y HA -0.279 4.270 4.550 -0.002 0.000 0.464 48 Y C -0.447 175.381 175.900 -0.121 0.000 1.220 48 Y CA -0.114 57.927 58.100 -0.098 0.000 2.415 48 Y CB -0.969 37.385 38.460 -0.177 0.000 1.260 48 Y HN 0.184 nan 8.280 nan 0.000 0.637 49 Y N -2.426 117.928 120.300 0.091 0.000 2.581 49 Y HA 0.545 5.094 4.550 -0.002 0.000 0.345 49 Y C -0.806 175.080 175.900 -0.022 0.000 1.036 49 Y CA -1.557 56.595 58.100 0.086 0.000 1.042 49 Y CB 1.162 39.707 38.460 0.141 0.000 1.289 49 Y HN 0.434 nan 8.280 nan 0.000 0.471 50 W N 3.262 124.722 121.300 0.267 0.000 2.448 50 W HA 0.740 5.399 4.660 -0.002 0.000 0.339 50 W C -0.480 176.106 176.519 0.112 0.000 1.124 50 W CA -0.677 56.775 57.345 0.178 0.000 1.262 50 W CB 1.343 30.892 29.460 0.148 0.000 1.251 50 W HN 0.335 nan 8.180 nan 0.000 0.597 51 I N 0.114 120.901 120.570 0.361 0.000 2.498 51 I HA 0.690 4.859 4.170 -0.002 0.000 0.290 51 I C 0.523 176.814 176.117 0.290 0.000 1.032 51 I CA -1.147 60.258 61.300 0.175 0.000 1.073 51 I CB 1.943 39.902 38.000 -0.068 0.000 1.251 51 I HN 0.564 nan 8.210 nan 0.000 0.426 52 G N 7.097 116.051 108.800 0.256 0.000 2.843 52 G HA2 0.365 4.323 3.960 -0.002 0.000 0.275 52 G HA3 0.365 4.323 3.960 -0.002 0.000 0.275 52 G C -0.551 174.591 174.900 0.402 0.000 0.709 52 G CA 0.057 45.355 45.100 0.330 0.000 2.089 52 G HN 0.709 nan 8.290 nan 0.000 0.571 53 I N 0.491 121.234 120.570 0.288 0.000 2.656 53 I HA 0.677 4.845 4.170 -0.002 0.000 0.292 53 I C -1.366 174.911 176.117 0.267 0.000 1.144 53 I CA -1.179 60.127 61.300 0.009 0.000 1.038 53 I CB 1.824 39.350 38.000 -0.790 0.000 1.244 53 I HN 0.097 nan 8.210 nan 0.000 0.420 54 R N 5.998 126.621 120.500 0.205 0.000 2.522 54 R HA 0.327 4.666 4.340 -0.002 0.000 0.283 54 R C -1.118 175.042 176.300 -0.234 0.000 1.074 54 R CA -1.011 55.097 56.100 0.013 0.000 0.925 54 R CB 1.996 32.190 30.300 -0.177 0.000 1.205 54 R HN 0.664 nan 8.270 nan 0.000 0.436 55 K N 2.064 121.976 120.400 -0.814 0.000 2.527 55 K HA -0.083 4.235 4.320 -0.002 0.000 0.278 55 K C 0.620 176.959 176.600 -0.436 0.000 0.981 55 K CA 0.268 55.983 56.287 -0.954 0.000 1.009 55 K CB 0.647 32.391 32.500 -1.259 0.000 0.895 55 K HN 0.484 nan 8.250 nan 0.000 0.493 56 N N 2.165 120.683 118.700 -0.304 0.000 2.218 56 N HA -0.068 4.670 4.740 -0.002 0.000 0.231 56 N C 0.778 176.196 175.510 -0.153 0.000 1.036 56 N CA 0.544 53.493 53.050 -0.167 0.000 1.139 56 N CB -0.144 38.290 38.487 -0.088 0.000 1.456 56 N HN 0.652 nan 8.380 nan 0.000 0.608 57 N N -0.045 118.588 118.700 -0.111 0.000 2.388 57 N HA 0.049 4.788 4.740 -0.002 0.000 0.176 57 N C 0.203 175.656 175.510 -0.096 0.000 1.062 57 N CA 0.735 53.734 53.050 -0.086 0.000 0.895 57 N CB 0.486 38.944 38.487 -0.049 0.000 1.018 57 N HN 0.257 nan 8.380 nan 0.000 0.456 58 K N -0.834 119.497 120.400 -0.114 0.000 1.999 58 K HA 0.083 4.402 4.320 -0.002 0.000 0.135 58 K C -1.116 175.431 176.600 -0.088 0.000 1.975 58 K CA 0.164 56.389 56.287 -0.103 0.000 0.980 58 K CB -0.267 32.207 32.500 -0.044 0.000 2.013 58 K HN -0.044 nan 8.250 nan 0.000 0.408 59 T N 0.643 115.142 114.554 -0.091 0.000 2.786 59 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 59 T C -0.027 174.644 174.700 -0.049 0.000 0.992 59 T CA -0.463 61.632 62.100 -0.008 0.000 0.954 59 T CB 0.857 69.749 68.868 0.039 0.000 0.934 59 T HN 0.029 nan 8.240 nan 0.000 0.440 60 W N 2.273 123.583 121.300 0.017 0.000 1.918 60 W HA 0.375 5.034 4.660 -0.002 0.000 0.355 60 W C 0.885 177.345 176.519 -0.099 0.000 1.368 60 W CA 0.526 57.844 57.345 -0.046 0.000 1.412 60 W CB 0.377 29.805 29.460 -0.053 0.000 1.309 60 W HN 0.508 nan 8.180 nan 0.000 0.667 61 T N -1.070 113.538 114.554 0.090 0.000 2.774 61 T HA 0.131 4.480 4.350 -0.002 0.000 0.325 61 T C -2.099 172.511 174.700 -0.150 0.000 1.753 61 T CA -1.192 60.901 62.100 -0.012 0.000 1.024 61 T CB 0.288 69.197 68.868 0.068 0.000 1.628 61 T HN 0.297 nan 8.240 nan 0.000 0.497 62 W N 2.108 123.485 121.300 0.128 0.000 2.376 62 W HA 0.465 5.123 4.660 -0.002 0.000 0.312 62 W C 1.755 178.328 176.519 0.091 0.000 1.060 62 W CA -0.839 56.550 57.345 0.073 0.000 1.221 62 W CB 0.917 30.386 29.460 0.015 0.000 1.281 62 W HN 0.657 nan 8.180 nan 0.000 0.456 63 V N 1.787 121.906 119.914 0.341 0.000 2.231 63 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 63 V C 1.914 178.151 176.094 0.238 0.000 1.054 63 V CA 2.455 64.919 62.300 0.273 0.000 1.015 63 V CB -1.557 30.440 31.823 0.289 0.000 0.638 63 V HN 0.787 nan 8.190 nan 0.000 0.444 64 G N 0.832 109.773 108.800 0.235 0.000 2.484 64 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.215 64 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.215 64 G C 1.809 176.870 174.900 0.268 0.000 1.219 64 G CA 2.363 47.638 45.100 0.293 0.000 0.791 64 G HN 0.773 nan 8.290 nan 0.000 0.550 65 T N -1.752 112.944 114.554 0.238 0.000 2.881 65 T HA -0.046 4.302 4.350 -0.002 0.000 0.270 65 T C 1.649 176.481 174.700 0.220 0.000 1.068 65 T CA 1.943 64.185 62.100 0.237 0.000 1.131 65 T CB -0.141 68.854 68.868 0.212 0.000 0.871 65 T HN 0.389 nan 8.240 nan 0.000 0.479 66 K N -0.170 120.370 120.400 0.233 0.000 3.587 66 K HA -0.144 4.175 4.320 -0.002 0.000 0.294 66 K C -0.253 176.469 176.600 0.203 0.000 1.279 66 K CA 1.226 57.629 56.287 0.194 0.000 1.004 66 K CB -1.797 30.793 32.500 0.150 0.000 1.276 66 K HN 0.634 nan 8.250 nan 0.000 0.459 67 K N 0.509 121.065 120.400 0.260 0.000 2.258 67 K HA 0.452 4.771 4.320 -0.002 0.000 0.264 67 K C 0.044 176.825 176.600 0.302 0.000 1.007 67 K CA 0.188 56.636 56.287 0.269 0.000 0.941 67 K CB 0.932 33.606 32.500 0.290 0.000 0.966 67 K HN 0.284 nan 8.250 nan 0.000 0.480 68 A N 2.646 125.606 122.820 0.234 0.000 2.331 68 A HA 0.215 4.533 4.320 -0.002 0.000 0.283 68 A C -0.294 177.432 177.584 0.237 0.000 1.142 68 A CA -0.651 51.502 52.037 0.193 0.000 0.812 68 A CB 0.265 19.355 19.000 0.149 0.000 1.074 68 A HN 0.722 nan 8.150 nan 0.000 0.497 69 L N 2.782 124.102 121.223 0.163 0.000 2.613 69 L HA 0.155 4.493 4.340 -0.002 0.000 0.304 69 L C 0.925 177.942 176.870 0.245 0.000 1.266 69 L CA 1.931 56.889 54.840 0.197 0.000 0.868 69 L CB 0.213 42.337 42.059 0.107 0.000 1.111 69 L HN 0.966 nan 8.230 nan 0.000 0.515 70 T N 0.349 115.072 114.554 0.283 0.000 2.907 70 T HA 0.394 4.742 4.350 -0.002 0.000 0.290 70 T C 0.830 175.618 174.700 0.148 0.000 1.066 70 T CA -0.666 61.553 62.100 0.199 0.000 1.012 70 T CB 1.064 70.048 68.868 0.193 0.000 1.184 70 T HN 0.591 nan 8.240 nan 0.000 0.522 71 N N 0.339 119.100 118.700 0.103 0.000 2.223 71 N HA -0.095 4.644 4.740 -0.002 0.000 0.185 71 N C 1.447 176.983 175.510 0.044 0.000 1.016 71 N CA 1.145 54.231 53.050 0.061 0.000 0.863 71 N CB -0.209 38.308 38.487 0.051 0.000 0.983 71 N HN 0.633 nan 8.380 nan 0.000 0.429 72 E N 0.989 121.232 120.200 0.072 0.000 2.047 72 E HA -0.013 4.336 4.350 -0.002 0.000 0.191 72 E C 1.910 178.560 176.600 0.084 0.000 0.987 72 E CA 1.210 57.649 56.400 0.065 0.000 0.799 72 E CB -0.389 29.357 29.700 0.076 0.000 0.752 72 E HN 0.336 nan 8.360 nan 0.000 0.449 73 A N 0.829 123.754 122.820 0.175 0.000 1.898 73 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 73 A C 1.159 178.856 177.584 0.189 0.000 1.183 73 A CA 0.327 52.556 52.037 0.319 0.000 0.622 73 A CB -0.316 19.013 19.000 0.549 0.000 0.824 73 A HN 0.116 nan 8.150 nan 0.000 0.444 74 E N 1.347 121.557 120.200 0.016 0.000 2.924 74 E HA -0.151 4.198 4.350 -0.002 0.000 0.236 74 E C -0.925 175.178 176.600 -0.828 0.000 1.028 74 E CA 0.509 56.644 56.400 -0.441 0.000 0.952 74 E CB -0.522 29.073 29.700 -0.175 0.000 0.918 74 E HN 0.412 nan 8.360 nan 0.000 0.536 75 N N 5.217 122.789 118.700 -1.880 0.000 2.687 75 N HA 0.154 4.893 4.740 -0.002 0.000 0.275 75 N C -0.442 174.159 175.510 -1.515 0.000 1.789 75 N CA -0.435 51.784 53.050 -1.385 0.000 0.806 75 N CB 0.115 37.994 38.487 -1.012 0.000 1.256 75 N HN 0.340 nan 8.380 nan 0.000 0.500 76 W N 1.760 122.551 121.300 -0.848 0.000 1.385 76 W HA 0.451 5.110 4.660 -0.002 0.000 0.514 76 W C 0.792 177.117 176.519 -0.324 0.000 1.444 76 W CA 0.400 57.487 57.345 -0.429 0.000 1.657 76 W CB 0.057 29.366 29.460 -0.253 0.000 2.271 76 W HN 0.273 nan 8.180 nan 0.000 0.800 77 A N -0.478 122.435 122.820 0.155 0.000 2.604 77 A HA 0.270 4.589 4.320 -0.002 0.000 0.295 77 A C -1.566 175.986 177.584 -0.055 0.000 1.067 77 A CA -0.880 51.130 52.037 -0.046 0.000 0.683 77 A CB 0.494 19.409 19.000 -0.141 0.000 1.281 77 A HN 0.393 nan 8.150 nan 0.000 0.407 78 D N 1.627 121.975 120.400 -0.087 0.000 2.662 78 D HA -0.002 4.637 4.640 -0.002 0.000 0.233 78 D C 0.859 177.112 176.300 -0.080 0.000 1.129 78 D CA 1.939 55.893 54.000 -0.077 0.000 0.851 78 D CB -0.117 40.639 40.800 -0.074 0.000 1.152 78 D HN 0.715 nan 8.370 nan 0.000 0.507 79 N N -0.299 118.348 118.700 -0.087 0.000 2.920 79 N HA -0.161 4.578 4.740 -0.002 0.000 0.199 79 N C -0.550 174.865 175.510 -0.158 0.000 0.997 79 N CA 0.783 53.775 53.050 -0.098 0.000 1.034 79 N CB -0.410 38.035 38.487 -0.069 0.000 0.977 79 N HN 0.432 nan 8.380 nan 0.000 0.579 80 E N 2.219 122.296 120.200 -0.205 0.000 2.366 80 E HA 0.249 4.597 4.350 -0.002 0.000 0.266 80 E C -1.994 174.119 176.600 -0.811 0.000 1.051 80 E CA -1.075 55.086 56.400 -0.398 0.000 0.884 80 E CB 0.615 30.159 29.700 -0.259 0.000 1.006 80 E HN 0.250 nan 8.360 nan 0.000 0.417 81 P HA 0.179 nan 4.420 nan 0.000 0.279 81 P C -0.197 176.947 177.300 -0.261 0.000 1.276 81 P CA -0.157 62.562 63.100 -0.635 0.000 0.801 81 P CB 1.066 32.421 31.700 -0.574 0.000 1.127 82 N N -1.631 116.990 118.700 -0.131 0.000 2.340 82 N HA -0.031 4.708 4.740 -0.002 0.000 0.287 82 N C -0.192 175.310 175.510 -0.014 0.000 0.834 82 N CA 0.020 53.033 53.050 -0.062 0.000 0.906 82 N CB -1.036 37.420 38.487 -0.052 0.000 1.857 82 N HN 0.182 nan 8.380 nan 0.000 1.030 83 N N 1.792 120.502 118.700 0.017 0.000 2.301 83 N HA -0.062 4.677 4.740 -0.002 0.000 0.267 83 N C 0.357 175.885 175.510 0.031 0.000 1.304 83 N CA 0.509 53.581 53.050 0.038 0.000 0.851 83 N CB 1.432 39.967 38.487 0.080 0.000 1.070 83 N HN 0.408 nan 8.380 nan 0.000 0.483 84 K N 1.922 122.329 120.400 0.012 0.000 2.358 84 K HA 0.108 4.426 4.320 -0.002 0.000 0.197 84 K C 0.324 176.922 176.600 -0.004 0.000 1.025 84 K CA -0.095 56.192 56.287 0.000 0.000 1.104 84 K CB 0.358 32.853 32.500 -0.008 0.000 0.855 84 K HN 0.331 nan 8.250 nan 0.000 0.531 85 R N 1.231 121.734 120.500 0.006 0.000 2.308 85 R HA 0.139 4.477 4.340 -0.002 0.000 0.305 85 R C -0.590 175.717 176.300 0.012 0.000 1.053 85 R CA -0.404 55.697 56.100 0.002 0.000 0.957 85 R CB 0.406 30.701 30.300 -0.008 0.000 1.022 85 R HN 0.100 nan 8.270 nan 0.000 0.461 86 N N 2.807 121.506 118.700 -0.002 0.000 2.219 86 N HA -0.192 4.547 4.740 -0.002 0.000 0.263 86 N C -0.471 175.052 175.510 0.022 0.000 1.269 86 N CA 1.208 54.252 53.050 -0.011 0.000 0.831 86 N CB 0.207 38.684 38.487 -0.017 0.000 1.059 86 N HN 0.798 nan 8.380 nan 0.000 0.475 87 N N 0.543 119.240 118.700 -0.006 0.000 2.999 87 N HA -0.164 4.575 4.740 -0.002 0.000 0.242 87 N C -1.265 174.298 175.510 0.088 0.000 1.016 87 N CA 1.050 54.104 53.050 0.007 0.000 0.894 87 N CB -0.970 37.556 38.487 0.064 0.000 1.113 87 N HN 0.801 nan 8.380 nan 0.000 0.555 88 E N -0.056 120.199 120.200 0.092 0.000 2.869 88 E HA 0.091 4.440 4.350 -0.002 0.000 0.207 88 E C -0.413 176.282 176.600 0.159 0.000 0.986 88 E CA 0.035 56.535 56.400 0.167 0.000 1.131 88 E CB 0.274 30.071 29.700 0.162 0.000 1.098 88 E HN 0.440 nan 8.360 nan 0.000 0.459 89 D N -0.349 120.098 120.400 0.079 0.000 2.462 89 D HA 0.043 4.682 4.640 -0.002 0.000 0.221 89 D C 0.215 176.647 176.300 0.219 0.000 1.173 89 D CA -0.352 53.721 54.000 0.121 0.000 0.831 89 D CB -0.289 40.392 40.800 -0.199 0.000 1.001 89 D HN -0.030 nan 8.370 nan 0.000 0.499 90 c N 1.330 120.036 118.600 0.177 0.000 2.347 90 c HA 0.519 5.087 4.570 -0.002 0.000 0.353 90 c C 0.509 174.994 174.090 0.657 0.000 1.273 90 c CA -0.689 55.771 56.329 0.218 0.000 1.861 90 c CB 0.755 43.252 42.510 -0.022 0.000 2.420 90 c HN 0.102 nan 8.230 nan 0.000 0.542 91 V N 4.100 124.392 119.914 0.631 0.000 2.547 91 V HA 0.513 4.632 4.120 -0.002 0.000 0.299 91 V C 0.014 176.285 176.094 0.294 0.000 1.040 91 V CA -0.493 62.055 62.300 0.414 0.000 0.913 91 V CB 1.700 33.615 31.823 0.154 0.000 0.992 91 V HN 0.965 nan 8.190 nan 0.000 0.449 92 E N 3.787 123.995 120.200 0.013 0.000 2.249 92 E HA 0.776 5.125 4.350 -0.002 0.000 0.263 92 E C -0.962 175.584 176.600 -0.090 0.000 0.950 92 E CA -0.837 55.437 56.400 -0.210 0.000 0.827 92 E CB 2.805 32.202 29.700 -0.506 0.000 1.220 92 E HN 0.601 nan 8.360 nan 0.000 0.411 93 I N 1.894 122.394 120.570 -0.117 0.000 2.466 93 I HA 0.255 4.424 4.170 -0.002 0.000 0.289 93 I C -1.206 174.805 176.117 -0.177 0.000 1.026 93 I CA -1.184 60.114 61.300 -0.003 0.000 1.078 93 I CB 0.973 38.984 38.000 0.019 0.000 1.249 93 I HN 0.670 nan 8.210 nan 0.000 0.429 94 Y N 7.784 127.878 120.300 -0.344 0.000 2.619 94 Y HA 0.095 4.644 4.550 -0.002 0.000 0.339 94 Y C 0.300 176.208 175.900 0.014 0.000 1.224 94 Y CA -0.574 57.183 58.100 -0.572 0.000 1.946 94 Y CB -0.593 37.634 38.460 -0.388 0.000 1.957 94 Y HN 0.272 nan 8.280 nan 0.000 0.421 95 I N 2.915 123.674 120.570 0.315 0.000 2.505 95 I HA -0.065 4.104 4.170 -0.002 0.000 0.287 95 I C 0.824 177.178 176.117 0.395 0.000 1.104 95 I CA -0.433 61.025 61.300 0.263 0.000 1.387 95 I CB 0.141 38.197 38.000 0.093 0.000 1.404 95 I HN 0.570 nan 8.210 nan 0.000 0.528 96 K N 2.088 122.608 120.400 0.200 0.000 3.192 96 K HA -0.161 4.158 4.320 -0.002 0.000 0.278 96 K C 0.314 176.944 176.600 0.051 0.000 1.164 96 K CA 0.518 56.853 56.287 0.080 0.000 0.816 96 K CB -1.060 31.468 32.500 0.046 0.000 1.256 96 K HN 0.691 nan 8.250 nan 0.000 0.497 97 S N 1.121 116.972 115.700 0.252 0.000 2.525 97 S HA 0.119 4.588 4.470 -0.002 0.000 0.285 97 S C -0.408 174.248 174.600 0.093 0.000 1.283 97 S CA -1.234 57.163 58.200 0.328 0.000 1.072 97 S CB 0.873 64.334 63.200 0.434 0.000 0.867 97 S HN 0.146 nan 8.310 nan 0.000 0.492 98 P HA -0.127 nan 4.420 nan 0.000 0.216 98 P C 1.298 178.603 177.300 0.009 0.000 1.150 98 P CA 1.466 64.550 63.100 -0.026 0.000 0.837 98 P CB -0.081 31.600 31.700 -0.032 0.000 0.786 99 S N 0.535 116.264 115.700 0.048 0.000 2.310 99 S HA 0.240 4.709 4.470 -0.002 0.000 0.205 99 S C 1.530 176.119 174.600 -0.019 0.000 1.020 99 S CA 0.431 58.639 58.200 0.013 0.000 0.939 99 S CB -1.030 62.181 63.200 0.019 0.000 0.919 99 S HN 0.150 nan 8.310 nan 0.000 0.501 100 A N 3.872 126.664 122.820 -0.046 0.000 2.801 100 A HA 0.572 4.891 4.320 -0.002 0.000 0.344 100 A C -2.730 174.827 177.584 -0.045 0.000 1.322 100 A CA -1.949 50.028 52.037 -0.101 0.000 0.913 100 A CB 0.123 18.986 19.000 -0.229 0.000 1.140 100 A HN 0.490 nan 8.150 nan 0.000 0.487 101 P HA 0.213 nan 4.420 nan 0.000 0.266 101 P C 0.692 178.014 177.300 0.036 0.000 1.215 101 P CA 1.347 64.478 63.100 0.052 0.000 0.763 101 P CB 0.811 32.523 31.700 0.020 0.000 0.806 102 G N 1.961 110.814 108.800 0.088 0.000 2.255 102 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.239 102 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.239 102 G C -0.387 174.566 174.900 0.089 0.000 1.083 102 G CA -0.332 44.818 45.100 0.083 0.000 0.826 102 G HN 0.544 nan 8.290 nan 0.000 0.493 103 K N -1.006 119.476 120.400 0.135 0.000 2.400 103 K HA 0.825 5.143 4.320 -0.002 0.000 0.246 103 K C -0.325 176.545 176.600 0.450 0.000 0.995 103 K CA -0.832 55.499 56.287 0.074 0.000 0.840 103 K CB 1.073 33.469 32.500 -0.174 0.000 1.293 103 K HN 0.176 nan 8.250 nan 0.000 0.445 104 W N 0.634 121.973 121.300 0.064 0.000 2.496 104 W HA 0.539 5.198 4.660 -0.002 0.000 0.327 104 W C -0.151 176.605 176.519 0.395 0.000 1.086 104 W CA -0.813 56.590 57.345 0.097 0.000 1.222 104 W CB 0.371 29.642 29.460 -0.316 0.000 1.304 104 W HN 0.556 nan 8.180 nan 0.000 0.547 105 N N 1.700 120.771 118.700 0.618 0.000 2.287 105 N HA 0.148 4.886 4.740 -0.002 0.000 0.289 105 N C -1.554 174.205 175.510 0.414 0.000 1.066 105 N CA -0.459 52.910 53.050 0.532 0.000 0.841 105 N CB 1.611 40.417 38.487 0.531 0.000 1.599 105 N HN 0.367 nan 8.380 nan 0.000 0.476 106 D N 1.387 122.018 120.400 0.386 0.000 2.277 106 D HA 0.308 4.947 4.640 -0.002 0.000 0.249 106 D C -0.514 175.934 176.300 0.246 0.000 1.134 106 D CA 0.019 54.234 54.000 0.358 0.000 0.863 106 D CB 1.775 42.790 40.800 0.359 0.000 1.143 106 D HN 0.502 nan 8.370 nan 0.000 0.458 107 E N 0.191 120.548 120.200 0.261 0.000 2.393 107 E HA 0.220 4.569 4.350 -0.002 0.000 0.265 107 E C -1.248 175.564 176.600 0.352 0.000 0.941 107 E CA -0.953 55.589 56.400 0.236 0.000 0.801 107 E CB 1.137 30.901 29.700 0.107 0.000 1.313 107 E HN 0.510 nan 8.360 nan 0.000 0.435 108 H N 1.070 120.272 119.070 0.221 0.000 3.082 108 H HA 0.057 4.612 4.556 -0.002 0.000 0.275 108 H C 0.505 176.013 175.328 0.302 0.000 1.032 108 H CA -0.323 55.847 56.048 0.203 0.000 1.477 108 H CB -0.272 29.575 29.762 0.142 0.000 1.520 108 H HN 0.553 nan 8.280 nan 0.000 0.521 109 c N 4.516 123.140 118.600 0.040 0.000 2.375 109 c HA -0.176 4.393 4.570 -0.002 0.000 0.304 109 c C 2.353 176.347 174.090 -0.161 0.000 1.329 109 c CA 1.045 57.334 56.329 -0.066 0.000 1.832 109 c CB -1.426 40.974 42.510 -0.183 0.000 1.915 109 c HN 0.798 nan 8.230 nan 0.000 0.545 110 L N -1.046 119.944 121.223 -0.389 0.000 2.640 110 L HA 0.112 4.451 4.340 -0.002 0.000 0.230 110 L C 1.575 178.468 176.870 0.038 0.000 1.123 110 L CA 0.078 54.803 54.840 -0.193 0.000 0.900 110 L CB -0.353 41.547 42.059 -0.264 0.000 1.146 110 L HN 0.163 nan 8.230 nan 0.000 0.484 111 K N 1.447 121.957 120.400 0.183 0.000 2.213 111 K HA 0.119 4.437 4.320 -0.002 0.000 0.243 111 K C 0.013 176.816 176.600 0.337 0.000 1.085 111 K CA 0.401 56.854 56.287 0.276 0.000 0.818 111 K CB 0.338 33.024 32.500 0.310 0.000 1.106 111 K HN -0.025 nan 8.250 nan 0.000 0.520 112 K N 1.422 121.971 120.400 0.249 0.000 2.345 112 K HA 0.368 4.687 4.320 -0.002 0.000 0.255 112 K C -0.926 175.780 176.600 0.176 0.000 0.934 112 K CA -0.518 55.896 56.287 0.213 0.000 0.801 112 K CB 1.658 34.178 32.500 0.033 0.000 1.137 112 K HN 0.364 nan 8.250 nan 0.000 0.424 113 K N 1.766 122.338 120.400 0.287 0.000 2.572 113 K HA 0.224 4.543 4.320 -0.002 0.000 0.263 113 K C -1.280 175.454 176.600 0.224 0.000 0.932 113 K CA -0.968 55.365 56.287 0.077 0.000 0.838 113 K CB 1.278 33.473 32.500 -0.508 0.000 1.366 113 K HN 0.482 nan 8.250 nan 0.000 0.425 114 H N 0.707 119.662 119.070 -0.192 0.000 2.964 114 H HA 0.170 4.725 4.556 -0.002 0.000 0.368 114 H C 0.056 175.479 175.328 0.159 0.000 1.212 114 H CA 0.690 56.599 56.048 -0.232 0.000 1.421 114 H CB 0.420 29.736 29.762 -0.744 0.000 1.385 114 H HN 0.670 nan 8.280 nan 0.000 0.614 115 A N 1.855 124.853 122.820 0.296 0.000 2.317 115 A HA 0.476 4.795 4.320 -0.002 0.000 0.327 115 A C -0.884 176.986 177.584 0.478 0.000 1.178 115 A CA -0.598 51.662 52.037 0.372 0.000 0.817 115 A CB 0.524 19.666 19.000 0.237 0.000 1.189 115 A HN 0.439 nan 8.150 nan 0.000 0.489 116 L N 3.431 124.894 121.223 0.399 0.000 2.283 116 L HA 0.462 4.801 4.340 -0.002 0.000 0.281 116 L C -0.479 176.510 176.870 0.198 0.000 1.033 116 L CA -0.045 54.967 54.840 0.287 0.000 0.848 116 L CB 0.246 42.371 42.059 0.111 0.000 1.226 116 L HN 0.761 nan 8.230 nan 0.000 0.429 117 c N 3.872 122.611 118.600 0.231 0.000 2.335 117 c HA 0.714 5.282 4.570 -0.002 0.000 0.363 117 c C -0.459 173.699 174.090 0.113 0.000 1.198 117 c CA -0.642 55.799 56.329 0.187 0.000 2.279 117 c CB 0.835 43.461 42.510 0.193 0.000 2.334 117 c HN 0.736 nan 8.230 nan 0.000 0.559 118 Y N -1.295 118.923 120.300 -0.137 0.000 2.470 118 Y HA 0.630 5.179 4.550 -0.002 0.000 0.341 118 Y C -0.682 175.150 175.900 -0.115 0.000 1.021 118 Y CA -1.078 56.857 58.100 -0.275 0.000 1.025 118 Y CB 0.402 38.518 38.460 -0.573 0.000 1.266 118 Y HN 0.570 nan 8.280 nan 0.000 0.448 119 T N 4.010 118.399 114.554 -0.275 0.000 2.756 119 T HA 0.704 5.053 4.350 -0.002 0.000 0.290 119 T C 0.177 174.778 174.700 -0.165 0.000 0.985 119 T CA -0.274 61.696 62.100 -0.216 0.000 0.955 119 T CB 0.763 69.671 68.868 0.066 0.000 0.930 119 T HN 0.992 nan 8.240 nan 0.000 0.451 120 A N 2.860 125.506 122.820 -0.290 0.000 2.548 120 A HA 0.298 4.617 4.320 -0.002 0.000 0.247 120 A C 1.394 178.962 177.584 -0.028 0.000 1.067 120 A CA -0.344 51.687 52.037 -0.010 0.000 0.757 120 A CB -0.034 18.951 19.000 -0.025 0.000 0.996 120 A HN 0.812 nan 8.150 nan 0.000 0.504 121 S N 0.948 116.633 115.700 -0.024 0.000 2.478 121 S HA -0.039 4.430 4.470 -0.002 0.000 0.222 121 S C 0.580 174.949 174.600 -0.385 0.000 1.008 121 S CA 0.252 58.350 58.200 -0.170 0.000 0.928 121 S CB -0.095 63.018 63.200 -0.144 0.000 0.781 121 S HN 0.786 nan 8.310 nan 0.000 0.518 122 c N 4.118 122.526 118.600 -0.320 0.000 2.492 122 c HA 0.309 4.877 4.570 -0.002 0.000 0.362 122 c C 1.346 175.306 174.090 -0.217 0.000 1.207 122 c CA -0.790 55.322 56.329 -0.361 0.000 1.626 122 c CB -1.100 41.294 42.510 -0.193 0.000 2.239 122 c HN 0.475 nan 8.230 nan 0.000 0.547 123 Q N 2.110 121.766 119.800 -0.241 0.000 2.827 123 Q HA 0.107 4.446 4.340 -0.002 0.000 0.411 123 Q C 1.300 177.236 176.000 -0.106 0.000 1.118 123 Q CA 0.663 56.380 55.803 -0.143 0.000 0.461 123 Q CB -0.039 28.619 28.738 -0.135 0.000 5.129 123 Q HN 0.823 nan 8.270 nan 0.000 0.316 124 D N -1.300 119.045 120.400 -0.091 0.000 3.239 124 D HA -0.030 4.608 4.640 -0.002 0.000 0.265 124 D C 1.540 177.799 176.300 -0.069 0.000 1.442 124 D CA 0.081 54.041 54.000 -0.066 0.000 1.178 124 D CB -0.211 40.561 40.800 -0.048 0.000 1.198 124 D HN 0.041 nan 8.370 nan 0.000 0.366 125 M N 1.452 121.014 119.600 -0.063 0.000 2.703 125 M HA 0.065 4.544 4.480 -0.002 0.000 0.253 125 M C -0.099 176.170 176.300 -0.051 0.000 1.060 125 M CA 0.575 55.841 55.300 -0.056 0.000 1.059 125 M CB -1.270 31.302 32.600 -0.046 0.000 1.399 125 M HN -0.016 nan 8.290 nan 0.000 0.526 126 S N -0.551 115.111 115.700 -0.063 0.000 2.549 126 S HA 0.068 4.537 4.470 -0.002 0.000 0.283 126 S C 1.152 175.754 174.600 0.003 0.000 1.320 126 S CA -0.276 57.922 58.200 -0.005 0.000 1.058 126 S CB 0.189 63.293 63.200 -0.160 0.000 0.882 126 S HN 0.555 nan 8.310 nan 0.000 0.498 127 c N 2.015 120.642 118.600 0.045 0.000 4.397 127 c HA -0.186 4.383 4.570 -0.002 0.000 0.291 127 c C 1.117 175.116 174.090 -0.152 0.000 1.408 127 c CA 0.224 56.508 56.329 -0.075 0.000 1.971 127 c CB -3.304 39.141 42.510 -0.109 0.000 1.258 127 c HN 1.100 nan 8.230 nan 0.000 0.795 128 S N -0.203 115.428 115.700 -0.114 0.000 3.367 128 S HA -0.277 4.191 4.470 -0.002 0.000 0.375 128 S C 0.961 175.463 174.600 -0.164 0.000 0.962 128 S CA 1.504 59.628 58.200 -0.127 0.000 1.229 128 S CB -0.629 62.490 63.200 -0.135 0.000 0.905 128 S HN 0.903 nan 8.310 nan 0.000 0.482 129 K N -1.283 119.025 120.400 -0.154 0.000 2.927 129 K HA -0.285 4.034 4.320 -0.002 0.000 0.265 129 K C 0.125 176.569 176.600 -0.259 0.000 1.037 129 K CA 1.618 57.813 56.287 -0.154 0.000 0.783 129 K CB -0.836 31.613 32.500 -0.086 0.000 1.211 129 K HN 0.724 nan 8.250 nan 0.000 0.470 130 Q N -0.272 119.272 119.800 -0.427 0.000 2.462 130 Q HA 0.378 4.716 4.340 -0.002 0.000 0.395 130 Q C 0.141 175.606 176.000 -0.891 0.000 0.911 130 Q CA -0.053 55.316 55.803 -0.724 0.000 1.112 130 Q CB 1.790 29.963 28.738 -0.942 0.000 1.350 130 Q HN 0.395 nan 8.270 nan 0.000 0.407 131 G N 0.604 108.571 108.800 -1.389 0.000 2.350 131 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.304 131 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.304 131 G C -1.891 172.408 174.900 -1.001 0.000 1.421 131 G CA -0.983 43.234 45.100 -1.471 0.000 0.934 131 G HN 0.192 nan 8.290 nan 0.000 0.632 132 E N -1.047 118.874 120.200 -0.465 0.000 2.313 132 E HA 0.516 4.864 4.350 -0.002 0.000 0.272 132 E C -0.421 176.137 176.600 -0.069 0.000 1.038 132 E CA -0.683 55.648 56.400 -0.116 0.000 0.863 132 E CB 1.465 31.217 29.700 0.086 0.000 1.060 132 E HN 0.659 nan 8.360 nan 0.000 0.402 133 c N 5.816 124.406 118.600 -0.017 0.000 2.273 133 c HA 0.513 5.082 4.570 -0.002 0.000 0.328 133 c C -1.048 173.054 174.090 0.021 0.000 1.275 133 c CA -0.673 55.681 56.329 0.041 0.000 1.704 133 c CB -1.276 41.247 42.510 0.022 0.000 2.326 133 c HN 0.599 nan 8.230 nan 0.000 0.517 134 L N 6.379 127.613 121.223 0.018 0.000 2.307 134 L HA 0.544 4.883 4.340 -0.002 0.000 0.284 134 L C 0.313 177.116 176.870 -0.112 0.000 1.023 134 L CA 0.107 54.910 54.840 -0.062 0.000 0.810 134 L CB 0.875 42.891 42.059 -0.072 0.000 1.231 134 L HN 0.561 nan 8.230 nan 0.000 0.423 135 E N 1.650 121.669 120.200 -0.303 0.000 2.301 135 E HA 0.518 4.867 4.350 -0.002 0.000 0.275 135 E C -0.258 175.959 176.600 -0.638 0.000 1.030 135 E CA -0.200 55.885 56.400 -0.526 0.000 0.852 135 E CB 1.748 30.870 29.700 -0.964 0.000 1.060 135 E HN 0.745 nan 8.360 nan 0.000 0.401 136 T N -1.790 112.457 114.554 -0.512 0.000 2.858 136 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 136 T C 0.387 174.859 174.700 -0.380 0.000 1.052 136 T CA -0.873 60.992 62.100 -0.390 0.000 1.009 136 T CB 0.484 69.220 68.868 -0.219 0.000 1.241 136 T HN 0.319 nan 8.240 nan 0.000 0.542 137 I N 2.039 122.463 120.570 -0.244 0.000 2.573 137 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 137 I C 1.512 177.517 176.117 -0.186 0.000 1.141 137 I CA 0.772 61.944 61.300 -0.214 0.000 1.364 137 I CB -0.664 37.114 38.000 -0.370 0.000 1.447 137 I HN 1.172 nan 8.210 nan 0.000 0.571 138 G N 3.695 112.417 108.800 -0.130 0.000 2.137 138 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.237 138 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.237 138 G C -0.057 174.827 174.900 -0.026 0.000 1.002 138 G CA 0.560 45.621 45.100 -0.065 0.000 0.702 138 G HN 0.690 nan 8.290 nan 0.000 0.515 139 N N -1.528 117.158 118.700 -0.024 0.000 3.684 139 N HA 0.535 5.274 4.740 -0.002 0.000 0.318 139 N C -0.688 174.953 175.510 0.219 0.000 1.127 139 N CA 0.928 54.038 53.050 0.101 0.000 0.674 139 N CB 0.206 38.694 38.487 0.001 0.000 3.706 139 N HN 1.245 nan 8.380 nan 0.000 0.477 140 Y N -2.570 117.630 120.300 -0.166 0.000 3.097 140 Y HA 0.481 5.030 4.550 -0.002 0.000 0.412 140 Y C -1.681 174.134 175.900 -0.142 0.000 1.225 140 Y CA -0.486 57.502 58.100 -0.187 0.000 1.156 140 Y CB -0.162 38.196 38.460 -0.171 0.000 1.983 140 Y HN 0.618 nan 8.280 nan 0.000 0.431 141 T N -1.637 112.763 114.554 -0.258 0.000 2.792 141 T HA 0.737 5.086 4.350 -0.002 0.000 0.303 141 T C -1.595 173.002 174.700 -0.172 0.000 1.310 141 T CA -0.680 61.224 62.100 -0.327 0.000 1.007 141 T CB 1.464 70.214 68.868 -0.196 0.000 1.335 141 T HN 1.140 nan 8.240 nan 0.000 0.504 142 c N 1.495 119.998 118.600 -0.161 0.000 2.408 142 c HA 0.816 5.385 4.570 -0.002 0.000 0.321 142 c C 0.203 174.249 174.090 -0.073 0.000 1.245 142 c CA -0.644 55.628 56.329 -0.096 0.000 1.523 142 c CB 1.203 43.647 42.510 -0.111 0.000 2.178 142 c HN 0.943 nan 8.230 nan 0.000 0.488 143 S N 1.467 117.130 115.700 -0.061 0.000 2.429 143 S HA 0.372 4.840 4.470 -0.002 0.000 0.302 143 S C -0.297 174.269 174.600 -0.056 0.000 1.115 143 S CA -0.396 57.792 58.200 -0.020 0.000 1.095 143 S CB 0.387 63.598 63.200 0.019 0.000 0.987 143 S HN 0.819 nan 8.310 nan 0.000 0.474 144 c N 4.561 123.159 118.600 -0.002 0.000 2.347 144 c HA 0.390 4.959 4.570 -0.002 0.000 0.353 144 c C 0.093 174.272 174.090 0.148 0.000 1.273 144 c CA -1.137 55.187 56.329 -0.008 0.000 1.861 144 c CB -1.295 41.275 42.510 0.099 0.000 2.420 144 c HN 0.686 nan 8.230 nan 0.000 0.542 145 Y N 2.634 122.962 120.300 0.047 0.000 2.712 145 Y HA 0.153 4.701 4.550 -0.002 0.000 0.333 145 Y C -1.530 174.512 175.900 0.237 0.000 1.225 145 Y CA -1.985 56.164 58.100 0.081 0.000 1.499 145 Y CB -0.669 37.784 38.460 -0.011 0.000 1.288 145 Y HN 0.545 nan 8.280 nan 0.000 0.575 146 P HA 0.002 nan 4.420 nan 0.000 0.259 146 P C 0.771 178.280 177.300 0.348 0.000 1.155 146 P CA 2.277 65.538 63.100 0.268 0.000 0.759 146 P CB 0.222 32.024 31.700 0.170 0.000 0.753 147 G N 1.317 110.254 108.800 0.228 0.000 2.231 147 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.206 147 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.206 147 G C -0.328 174.379 174.900 -0.321 0.000 0.996 147 G CA -0.641 44.438 45.100 -0.035 0.000 0.645 147 G HN 0.393 nan 8.290 nan 0.000 0.498 148 F N 0.699 120.756 119.950 0.178 0.000 2.556 148 F HA 0.772 5.298 4.527 -0.002 0.000 0.314 148 F C 0.039 175.983 175.800 0.240 0.000 1.106 148 F CA -1.742 56.366 58.000 0.180 0.000 0.911 148 F CB 1.307 40.343 39.000 0.060 0.000 1.190 148 F HN 0.279 nan 8.300 nan 0.000 0.448 149 Y N -0.239 120.195 120.300 0.224 0.000 2.662 149 Y HA 0.995 5.544 4.550 -0.002 0.000 0.335 149 Y C 0.072 176.105 175.900 0.222 0.000 1.066 149 Y CA -2.165 56.039 58.100 0.173 0.000 1.116 149 Y CB 1.280 39.813 38.460 0.121 0.000 1.308 149 Y HN 1.072 nan 8.280 nan 0.000 0.502 150 G N -0.087 108.864 108.800 0.252 0.000 2.423 150 G HA2 0.030 3.989 3.960 -0.002 0.000 0.684 150 G HA3 0.030 3.989 3.960 -0.002 0.000 0.684 150 G C -2.725 172.210 174.900 0.058 0.000 1.309 150 G CA -0.564 44.645 45.100 0.181 0.000 0.950 150 G HN 0.685 nan 8.290 nan 0.000 0.587 151 P HA 0.184 nan 4.420 nan 0.000 0.240 151 P C 0.496 177.721 177.300 -0.124 0.000 1.190 151 P CA 1.002 64.064 63.100 -0.064 0.000 0.781 151 P CB 0.541 32.203 31.700 -0.064 0.000 0.931 152 E N -1.074 119.045 120.200 -0.135 0.000 2.758 152 E HA 0.154 4.503 4.350 -0.002 0.000 0.215 152 E C -0.074 176.436 176.600 -0.149 0.000 0.985 152 E CA -0.338 55.978 56.400 -0.140 0.000 1.102 152 E CB -0.534 29.079 29.700 -0.145 0.000 1.042 152 E HN 0.091 nan 8.360 nan 0.000 0.480 153 c N 2.513 121.042 118.600 -0.119 0.000 4.165 153 c HA -0.159 4.410 4.570 -0.002 0.000 0.299 153 c C 1.924 175.951 174.090 -0.106 0.000 1.445 153 c CA 1.284 57.569 56.329 -0.073 0.000 2.029 153 c CB -2.006 40.427 42.510 -0.128 0.000 1.288 153 c HN 0.571 nan 8.230 nan 0.000 0.752 154 E N -0.863 119.190 120.200 -0.244 0.000 2.250 154 E HA -0.055 4.293 4.350 -0.002 0.000 0.192 154 E C 0.222 176.624 176.600 -0.329 0.000 0.986 154 E CA 0.843 57.055 56.400 -0.314 0.000 0.849 154 E CB -0.032 29.393 29.700 -0.457 0.000 0.797 154 E HN 0.721 nan 8.360 nan 0.000 0.482 155 Y N 0.981 121.109 120.300 -0.286 0.000 2.299 155 Y HA 0.359 4.908 4.550 -0.002 0.000 0.326 155 Y C 0.307 175.957 175.900 -0.417 0.000 1.164 155 Y CA -0.827 56.984 58.100 -0.482 0.000 1.234 155 Y CB 1.451 39.301 38.460 -1.017 0.000 1.219 155 Y HN -0.246 nan 8.280 nan 0.000 0.497 156 V N 5.366 125.262 119.914 -0.029 0.000 2.459 156 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 156 V C 0.045 176.219 176.094 0.132 0.000 1.029 156 V CA -1.131 61.148 62.300 -0.034 0.000 0.874 156 V CB 1.226 33.005 31.823 -0.073 0.000 0.985 156 V HN 0.675 nan 8.190 nan 0.000 0.438 157 R N 2.866 123.431 120.500 0.108 0.000 2.694 157 R HA 0.155 4.494 4.340 -0.002 0.000 0.268 157 R C 0.161 176.457 176.300 -0.006 0.000 1.061 157 R CA 0.025 56.185 56.100 0.100 0.000 1.133 157 R CB 0.573 30.864 30.300 -0.015 0.000 1.020 157 R HN 0.725 nan 8.270 nan 0.000 0.475 158 D N 0.653 121.052 120.400 -0.002 0.000 2.845 158 D HA 0.009 4.647 4.640 -0.002 0.000 0.272 158 D C 0.035 176.318 176.300 -0.028 0.000 1.275 158 D CA 0.801 54.792 54.000 -0.015 0.000 1.029 158 D CB -0.294 40.506 40.800 0.000 0.000 1.131 158 D HN 0.704 nan 8.370 nan 0.000 0.423 159 D N -0.090 120.294 120.400 -0.027 0.000 2.302 159 D HA 0.498 5.136 4.640 -0.002 0.000 0.248 159 D C -0.131 176.150 176.300 -0.033 0.000 1.094 159 D CA 0.427 54.411 54.000 -0.027 0.000 0.897 159 D CB 0.493 41.279 40.800 -0.024 0.000 1.200 159 D HN 0.316 nan 8.370 nan 0.000 0.429 160 D N 0.000 120.384 120.400 -0.026 0.000 6.856 160 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 160 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 160 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683