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 1g1s_1_A 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 PEcEYVRD 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 0.000 176.248 176.519 -0.452 0.000 1.175 1 W CA 0.000 57.198 57.345 -0.246 0.000 1.226 1 W CB 0.000 29.253 29.460 -0.345 0.000 1.126 2 T N 2.435 116.920 114.554 -0.114 0.000 2.794 2 T HA 0.497 4.847 4.350 0.000 0.000 0.280 2 T C -0.866 173.622 174.700 -0.352 0.000 0.987 2 T CA -0.400 61.566 62.100 -0.224 0.000 0.993 2 T CB 0.715 69.549 68.868 -0.057 0.000 0.939 2 T HN 0.121 nan 8.240 nan 0.000 0.449 3 Y N 2.138 122.408 120.300 -0.050 0.000 2.376 3 Y HA 0.520 5.071 4.550 0.000 0.000 0.325 3 Y C 1.083 176.770 175.900 -0.355 0.000 1.199 3 Y CA -0.739 57.345 58.100 -0.028 0.000 1.206 3 Y CB 1.078 39.619 38.460 0.135 0.000 1.229 3 Y HN 0.596 nan 8.280 nan 0.000 0.480 4 H N 0.874 120.039 119.070 0.159 0.000 3.016 4 H HA 0.362 4.918 4.556 0.000 0.000 0.362 4 H C -1.613 173.870 175.328 0.258 0.000 1.233 4 H CA -0.978 55.062 56.048 -0.014 0.000 1.124 4 H CB 2.505 31.839 29.762 -0.714 0.000 1.850 4 H HN 0.725 nan 8.280 nan 0.000 0.549 5 Y N -1.039 119.481 120.300 0.368 0.000 2.562 5 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 5 Y C -0.505 175.586 175.900 0.320 0.000 1.045 5 Y CA -1.178 57.153 58.100 0.384 0.000 1.028 5 Y CB 1.080 39.827 38.460 0.478 0.000 1.297 5 Y HN 0.531 nan 8.280 nan 0.000 0.463 6 S N -0.420 115.386 115.700 0.178 0.000 2.562 6 S HA 0.272 4.742 4.470 0.000 0.000 0.275 6 S C 0.733 175.393 174.600 0.099 0.000 1.281 6 S CA 0.057 58.160 58.200 -0.161 0.000 1.045 6 S CB 1.209 63.951 63.200 -0.764 0.000 0.962 6 S HN 1.032 nan 8.310 nan 0.000 0.503 7 T N -0.084 114.503 114.554 0.055 0.000 3.043 7 T HA 0.168 4.518 4.350 0.000 0.000 0.263 7 T C 0.430 175.110 174.700 -0.034 0.000 1.094 7 T CA 0.419 62.590 62.100 0.118 0.000 1.127 7 T CB -0.338 68.607 68.868 0.128 0.000 0.905 7 T HN 0.613 nan 8.240 nan 0.000 0.490 8 K N 0.920 121.162 120.400 -0.263 0.000 2.139 8 K HA 0.739 5.059 4.320 0.000 0.000 0.243 8 K C -0.728 175.189 176.600 -1.138 0.000 0.983 8 K CA -0.870 55.086 56.287 -0.551 0.000 0.890 8 K CB 1.639 33.882 32.500 -0.429 0.000 1.090 8 K HN 0.217 nan 8.250 nan 0.000 0.445 9 A N 1.701 123.855 122.820 -1.110 0.000 2.305 9 A HA 0.621 4.941 4.320 0.000 0.000 0.322 9 A C -1.380 175.721 177.584 -0.805 0.000 1.187 9 A CA -0.402 50.981 52.037 -1.091 0.000 0.825 9 A CB 0.198 18.686 19.000 -0.853 0.000 1.164 9 A HN 0.580 nan 8.150 nan 0.000 0.498 10 Y N 0.117 120.350 120.300 -0.113 0.000 2.665 10 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 10 Y C 1.019 177.058 175.900 0.231 0.000 1.085 10 Y CA -0.668 57.450 58.100 0.032 0.000 1.096 10 Y CB 1.003 39.468 38.460 0.009 0.000 1.301 10 Y HN 0.809 nan 8.280 nan 0.000 0.493 11 S N -0.707 115.222 115.700 0.381 0.000 2.596 11 S HA -0.065 4.405 4.470 0.000 0.000 0.260 11 S C 0.680 175.400 174.600 0.199 0.000 1.336 11 S CA -0.392 58.021 58.200 0.354 0.000 0.993 11 S CB 0.354 63.681 63.200 0.211 0.000 0.923 11 S HN 0.895 nan 8.310 nan 0.000 0.567 12 W N 1.823 122.862 121.300 -0.436 0.000 2.355 12 W HA -0.130 4.530 4.660 0.000 0.000 0.309 12 W C 1.971 178.266 176.519 -0.374 0.000 1.206 12 W CA 1.796 58.538 57.345 -1.005 0.000 1.284 12 W CB -0.484 28.176 29.460 -1.334 0.000 1.145 12 W HN 0.713 nan 8.180 nan 0.000 0.502 13 N N 0.396 119.160 118.700 0.106 0.000 2.069 13 N HA -0.202 4.538 4.740 0.000 0.000 0.191 13 N C 1.567 177.017 175.510 -0.099 0.000 1.031 13 N CA 2.078 55.158 53.050 0.051 0.000 0.852 13 N CB -0.762 37.797 38.487 0.120 0.000 1.018 13 N HN 0.140 nan 8.380 nan 0.000 0.423 14 I N 0.942 121.482 120.570 -0.050 0.000 2.439 14 I HA -0.082 4.088 4.170 0.000 0.000 0.251 14 I C 2.072 178.129 176.117 -0.100 0.000 1.139 14 I CA 0.784 62.026 61.300 -0.097 0.000 1.438 14 I CB -1.235 36.705 38.000 -0.100 0.000 1.085 14 I HN -0.010 nan 8.210 nan 0.000 0.427 15 S N 0.473 116.159 115.700 -0.023 0.000 2.368 15 S HA -0.179 4.291 4.470 0.000 0.000 0.225 15 S C 2.134 176.681 174.600 -0.089 0.000 1.030 15 S CA 1.129 59.364 58.200 0.058 0.000 0.999 15 S CB -0.254 63.021 63.200 0.124 0.000 0.844 15 S HN 0.385 nan 8.310 nan 0.000 0.459 16 R N 1.369 121.637 120.500 -0.387 0.000 2.096 16 R HA -0.047 4.294 4.340 0.000 0.000 0.235 16 R C 2.292 178.499 176.300 -0.156 0.000 1.127 16 R CA 1.447 57.315 56.100 -0.386 0.000 0.968 16 R CB -0.130 29.762 30.300 -0.679 0.000 0.861 16 R HN 0.264 nan 8.270 nan 0.000 0.440 17 K N -0.614 119.708 120.400 -0.129 0.000 2.097 17 K HA -0.218 4.103 4.320 0.000 0.000 0.205 17 K C 1.937 178.503 176.600 -0.057 0.000 1.050 17 K CA 1.447 57.679 56.287 -0.091 0.000 0.938 17 K CB -0.264 32.176 32.500 -0.100 0.000 0.718 17 K HN 0.214 nan 8.250 nan 0.000 0.442 18 Y N 0.779 120.992 120.300 -0.144 0.000 2.145 18 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 18 Y C 2.133 178.011 175.900 -0.037 0.000 1.145 18 Y CA 1.736 59.779 58.100 -0.097 0.000 1.148 18 Y CB -0.487 37.970 38.460 -0.005 0.000 0.981 18 Y HN 0.133 nan 8.280 nan 0.000 0.507 19 c N 0.512 119.251 118.600 0.231 0.000 2.453 19 c HA -0.190 4.380 4.570 0.000 0.000 0.277 19 c C 2.588 176.666 174.090 -0.020 0.000 1.262 19 c CA 1.462 57.909 56.329 0.196 0.000 1.718 19 c CB -1.156 41.470 42.510 0.193 0.000 2.031 19 c HN 0.626 nan 8.230 nan 0.000 0.480 20 Q N 0.564 120.323 119.800 -0.068 0.000 2.224 20 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 20 Q C 1.751 177.656 176.000 -0.159 0.000 0.970 20 Q CA 1.048 56.790 55.803 -0.103 0.000 0.865 20 Q CB -0.170 28.520 28.738 -0.081 0.000 0.922 20 Q HN 0.658 nan 8.270 nan 0.000 0.445 21 N N 0.305 118.878 118.700 -0.211 0.000 2.250 21 N HA -0.043 4.698 4.740 0.000 0.000 0.181 21 N C 1.263 176.544 175.510 -0.382 0.000 1.017 21 N CA 1.020 53.914 53.050 -0.260 0.000 0.866 21 N CB 0.152 38.483 38.487 -0.260 0.000 0.985 21 N HN 0.192 nan 8.380 nan 0.000 0.429 22 R N -1.806 118.341 120.500 -0.589 0.000 2.250 22 R HA 0.209 4.549 4.340 0.000 0.000 0.194 22 R C 0.330 175.963 176.300 -1.112 0.000 0.927 22 R CA 0.391 55.923 56.100 -0.947 0.000 1.052 22 R CB 0.367 29.829 30.300 -1.397 0.000 1.055 22 R HN 0.157 nan 8.270 nan 0.000 0.537 23 Y N -1.389 118.765 120.300 -0.243 0.000 3.334 23 Y HA 0.333 4.883 4.550 0.000 0.000 0.288 23 Y C 1.705 177.487 175.900 -0.198 0.000 1.847 23 Y CA -0.616 57.361 58.100 -0.206 0.000 0.836 23 Y CB 0.072 38.428 38.460 -0.175 0.000 1.351 23 Y HN -0.358 nan 8.280 nan 0.000 0.673 24 T N -1.107 113.392 114.554 -0.093 0.000 3.044 24 T HA 0.185 4.536 4.350 0.000 0.000 0.237 24 T C -0.441 174.108 174.700 -0.252 0.000 1.001 24 T CA 1.003 62.954 62.100 -0.248 0.000 1.160 24 T CB 0.266 68.862 68.868 -0.453 0.000 0.889 24 T HN 0.423 nan 8.240 nan 0.000 0.442 25 D N -1.373 118.808 120.400 -0.365 0.000 2.804 25 D HA 0.267 4.907 4.640 0.000 0.000 0.309 25 D C -1.467 174.860 176.300 0.044 0.000 1.311 25 D CA -0.589 53.348 54.000 -0.106 0.000 0.765 25 D CB 0.675 41.487 40.800 0.020 0.000 1.293 25 D HN -0.000 nan 8.370 nan 0.000 0.434 26 L N 1.127 122.432 121.223 0.136 0.000 2.461 26 L HA 0.222 4.563 4.340 0.000 0.000 0.272 26 L C 0.820 177.923 176.870 0.389 0.000 1.197 26 L CA -0.592 54.379 54.840 0.218 0.000 0.836 26 L CB 0.782 42.898 42.059 0.094 0.000 1.105 26 L HN 0.264 nan 8.230 nan 0.000 0.477 27 V N 0.855 121.007 119.914 0.396 0.000 2.763 27 V HA 0.282 4.402 4.120 0.000 0.000 0.306 27 V C 0.546 176.756 176.094 0.194 0.000 1.059 27 V CA -0.388 62.107 62.300 0.325 0.000 1.138 27 V CB 0.717 32.700 31.823 0.267 0.000 0.940 27 V HN 0.840 nan 8.190 nan 0.000 0.489 28 A N 5.776 128.608 122.820 0.020 0.000 2.937 28 A HA 0.580 4.900 4.320 0.000 0.000 0.338 28 A C 0.255 177.817 177.584 -0.037 0.000 1.273 28 A CA -0.661 51.407 52.037 0.053 0.000 0.937 28 A CB -0.608 18.300 19.000 -0.153 0.000 1.133 28 A HN 0.924 nan 8.150 nan 0.000 0.491 29 I N 1.857 122.532 120.570 0.174 0.000 3.352 29 I HA -0.225 3.945 4.170 0.000 0.000 0.289 29 I C 1.803 178.028 176.117 0.179 0.000 1.203 29 I CA 0.505 61.927 61.300 0.203 0.000 1.454 29 I CB -0.028 38.209 38.000 0.395 0.000 1.519 29 I HN 0.839 nan 8.210 nan 0.000 0.628 30 Q N 5.510 125.275 119.800 -0.059 0.000 2.062 30 Q HA -0.114 4.226 4.340 0.000 0.000 0.196 30 Q C 0.266 176.262 176.000 -0.007 0.000 0.967 30 Q CA 1.159 56.883 55.803 -0.132 0.000 0.832 30 Q CB 0.393 28.989 28.738 -0.237 0.000 0.899 30 Q HN 0.877 nan 8.270 nan 0.000 0.442 31 N N -2.814 115.886 118.700 0.000 0.000 2.405 31 N HA 0.291 5.031 4.740 0.000 0.000 0.285 31 N C 0.081 175.590 175.510 -0.002 0.000 1.262 31 N CA 0.129 53.179 53.050 0.001 0.000 0.773 31 N CB 0.696 39.178 38.487 -0.008 0.000 1.490 31 N HN -0.063 nan 8.380 nan 0.000 0.486 32 K N 0.417 120.803 120.400 -0.023 0.000 2.113 32 K HA -0.211 4.109 4.320 0.000 0.000 0.208 32 K C 1.452 178.047 176.600 -0.007 0.000 1.047 32 K CA 2.298 58.564 56.287 -0.035 0.000 0.928 32 K CB -1.503 30.972 32.500 -0.042 0.000 0.716 32 K HN 0.686 nan 8.250 nan 0.000 0.446 33 N N 0.022 118.728 118.700 0.009 0.000 2.188 33 N HA -0.099 4.642 4.740 0.000 0.000 0.184 33 N C 1.877 177.422 175.510 0.058 0.000 1.018 33 N CA 1.457 54.527 53.050 0.032 0.000 0.858 33 N CB -0.105 38.400 38.487 0.029 0.000 0.989 33 N HN 0.786 nan 8.380 nan 0.000 0.426 34 E N 0.429 120.655 120.200 0.043 0.000 2.072 34 E HA -0.058 4.292 4.350 0.000 0.000 0.191 34 E C 1.739 178.356 176.600 0.028 0.000 0.985 34 E CA 0.703 57.133 56.400 0.048 0.000 0.801 34 E CB -0.025 29.692 29.700 0.029 0.000 0.750 34 E HN 0.301 nan 8.360 nan 0.000 0.452 35 I N 1.518 122.096 120.570 0.014 0.000 2.226 35 I HA -0.269 3.901 4.170 0.000 0.000 0.245 35 I C 1.911 178.020 176.117 -0.013 0.000 1.100 35 I CA 1.120 62.416 61.300 -0.006 0.000 1.374 35 I CB -0.320 37.667 38.000 -0.022 0.000 1.057 35 I HN 0.130 nan 8.210 nan 0.000 0.413 36 D N 0.181 120.587 120.400 0.009 0.000 2.117 36 D HA -0.244 4.396 4.640 0.000 0.000 0.197 36 D C 1.944 178.256 176.300 0.019 0.000 0.987 36 D CA 1.493 55.498 54.000 0.009 0.000 0.829 36 D CB -0.414 40.400 40.800 0.023 0.000 0.961 36 D HN 0.376 nan 8.370 nan 0.000 0.460 37 Y N 1.402 121.666 120.300 -0.060 0.000 2.145 37 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 37 Y C 2.283 178.112 175.900 -0.119 0.000 1.145 37 Y CA 1.312 59.375 58.100 -0.062 0.000 1.148 37 Y CB -0.376 38.067 38.460 -0.029 0.000 0.981 37 Y HN -0.108 nan 8.280 nan 0.000 0.507 38 L N 0.106 121.259 121.223 -0.117 0.000 2.083 38 L HA -0.231 4.109 4.340 0.000 0.000 0.209 38 L C 2.238 178.947 176.870 -0.268 0.000 1.083 38 L CA 1.724 56.396 54.840 -0.279 0.000 0.752 38 L CB -0.702 41.184 42.059 -0.287 0.000 0.899 38 L HN 0.272 nan 8.230 nan 0.000 0.433 39 N N 0.349 118.946 118.700 -0.171 0.000 2.223 39 N HA -0.234 4.506 4.740 0.000 0.000 0.185 39 N C 1.770 177.195 175.510 -0.141 0.000 1.016 39 N CA 1.270 54.247 53.050 -0.122 0.000 0.863 39 N CB 0.055 38.505 38.487 -0.061 0.000 0.983 39 N HN 0.200 nan 8.380 nan 0.000 0.429 40 K N -0.280 120.005 120.400 -0.192 0.000 2.044 40 K HA -0.035 4.285 4.320 0.000 0.000 0.204 40 K C 1.727 178.179 176.600 -0.246 0.000 1.049 40 K CA 1.319 57.487 56.287 -0.198 0.000 0.945 40 K CB 0.010 32.392 32.500 -0.197 0.000 0.724 40 K HN 0.154 nan 8.250 nan 0.000 0.440 41 V N -0.287 119.398 119.914 -0.381 0.000 2.878 41 V HA 0.179 4.299 4.120 0.000 0.000 0.250 41 V C 0.924 176.888 176.094 -0.218 0.000 1.075 41 V CA 0.175 62.282 62.300 -0.321 0.000 1.096 41 V CB -0.468 31.078 31.823 -0.461 0.000 0.724 41 V HN 0.037 nan 8.190 nan 0.000 0.467 42 L N 2.913 123.978 121.223 -0.264 0.000 2.397 42 L HA 0.390 4.730 4.340 0.000 0.000 0.271 42 L C -1.925 174.799 176.870 -0.244 0.000 1.148 42 L CA -1.712 52.943 54.840 -0.308 0.000 0.825 42 L CB 0.637 42.400 42.059 -0.493 0.000 1.117 42 L HN 0.152 nan 8.230 nan 0.000 0.456 43 P HA -0.006 nan 4.420 nan 0.000 0.276 43 P C -1.238 175.871 177.300 -0.319 0.000 1.244 43 P CA -0.351 62.562 63.100 -0.313 0.000 0.801 43 P CB 0.582 32.015 31.700 -0.445 0.000 1.006 44 Y N 2.262 122.345 120.300 -0.363 0.000 2.377 44 Y HA 0.276 4.826 4.550 0.000 0.000 0.330 44 Y C -1.042 174.552 175.900 -0.511 0.000 1.108 44 Y CA 0.333 58.267 58.100 -0.276 0.000 1.308 44 Y CB 0.210 38.563 38.460 -0.178 0.000 1.216 44 Y HN 0.236 nan 8.280 nan 0.000 0.518 45 Y N 3.299 122.902 120.300 -1.161 0.000 2.421 45 Y HA 0.181 4.731 4.550 0.000 0.000 0.339 45 Y C 1.067 176.094 175.900 -1.455 0.000 0.996 45 Y CA -0.661 56.788 58.100 -1.086 0.000 1.046 45 Y CB 2.101 39.998 38.460 -0.937 0.000 1.226 45 Y HN 0.670 nan 8.280 nan 0.000 0.445 46 S N -0.541 114.631 115.700 -0.880 0.000 2.442 46 S HA -0.166 4.304 4.470 0.000 0.000 0.236 46 S C 1.575 175.794 174.600 -0.635 0.000 1.007 46 S CA 1.425 59.208 58.200 -0.695 0.000 0.965 46 S CB -0.394 62.685 63.200 -0.201 0.000 0.773 46 S HN 0.640 nan 8.310 nan 0.000 0.504 47 S N -0.573 114.863 115.700 -0.440 0.000 2.558 47 S HA 0.235 4.705 4.470 0.000 0.000 0.217 47 S C 0.382 174.862 174.600 -0.200 0.000 0.975 47 S CA -0.358 57.680 58.200 -0.270 0.000 0.912 47 S CB -0.884 62.162 63.200 -0.255 0.000 0.776 47 S HN 0.557 nan 8.310 nan 0.000 0.526 48 Y N -0.458 119.757 120.300 -0.142 0.000 2.924 48 Y HA -0.257 4.293 4.550 0.000 0.000 0.464 48 Y C -0.203 175.601 175.900 -0.160 0.000 1.215 48 Y CA 0.237 58.320 58.100 -0.029 0.000 2.434 48 Y CB -1.231 37.298 38.460 0.115 0.000 1.252 48 Y HN 0.328 nan 8.280 nan 0.000 0.636 49 Y N -2.058 118.321 120.300 0.131 0.000 2.512 49 Y HA 0.451 5.001 4.550 0.000 0.000 0.348 49 Y C -0.633 175.311 175.900 0.073 0.000 0.990 49 Y CA -1.543 56.598 58.100 0.069 0.000 1.033 49 Y CB 1.200 39.749 38.460 0.147 0.000 1.259 49 Y HN 0.414 nan 8.280 nan 0.000 0.461 50 W N 4.827 126.308 121.300 0.301 0.000 2.316 50 W HA 0.658 5.318 4.660 0.000 0.000 0.321 50 W C -0.064 176.582 176.519 0.211 0.000 1.203 50 W CA -0.520 56.978 57.345 0.255 0.000 1.214 50 W CB 0.951 30.527 29.460 0.192 0.000 1.169 50 W HN 0.359 nan 8.180 nan 0.000 0.561 51 I N -0.424 120.448 120.570 0.503 0.000 3.067 51 I HA 0.755 4.925 4.170 0.000 0.000 0.312 51 I C 0.818 177.158 176.117 0.371 0.000 1.073 51 I CA -1.407 60.074 61.300 0.301 0.000 1.016 51 I CB 1.668 39.730 38.000 0.104 0.000 1.227 51 I HN 0.528 nan 8.210 nan 0.000 0.456 52 G N 3.641 112.619 108.800 0.297 0.000 3.353 52 G HA2 0.399 4.359 3.960 0.000 0.000 0.247 52 G HA3 0.399 4.359 3.960 0.000 0.000 0.247 52 G C -0.154 174.940 174.900 0.323 0.000 1.025 52 G CA 0.041 45.367 45.100 0.377 0.000 1.863 52 G HN 0.436 nan 8.290 nan 0.000 0.635 53 I N -0.380 120.302 120.570 0.188 0.000 2.533 53 I HA 0.544 4.714 4.170 0.000 0.000 0.290 53 I C -0.132 175.964 176.117 -0.035 0.000 1.056 53 I CA -0.976 60.273 61.300 -0.086 0.000 1.057 53 I CB 2.522 40.197 38.000 -0.542 0.000 1.240 53 I HN 0.115 nan 8.210 nan 0.000 0.423 54 R N 4.476 124.941 120.500 -0.058 0.000 2.668 54 R HA 0.393 4.733 4.340 0.000 0.000 0.272 54 R C -1.341 174.813 176.300 -0.242 0.000 1.019 54 R CA -0.914 55.042 56.100 -0.239 0.000 0.894 54 R CB 2.297 32.196 30.300 -0.669 0.000 1.228 54 R HN 0.527 nan 8.270 nan 0.000 0.460 55 K N 2.336 122.392 120.400 -0.574 0.000 2.312 55 K HA 0.114 4.434 4.320 0.000 0.000 0.287 55 K C -0.804 175.493 176.600 -0.505 0.000 1.062 55 K CA -0.357 55.416 56.287 -0.856 0.000 0.934 55 K CB 0.595 32.227 32.500 -1.446 0.000 1.027 55 K HN 0.423 nan 8.250 nan 0.000 0.478 56 N N 3.643 122.124 118.700 -0.365 0.000 2.485 56 N HA 0.108 4.848 4.740 0.000 0.000 0.243 56 N C 0.399 175.771 175.510 -0.230 0.000 0.987 56 N CA 1.241 54.148 53.050 -0.240 0.000 0.940 56 N CB 0.218 38.615 38.487 -0.149 0.000 1.122 56 N HN 0.985 nan 8.380 nan 0.000 0.509 57 N N 2.260 120.830 118.700 -0.216 0.000 3.489 57 N HA -0.378 4.362 4.740 0.000 0.000 0.206 57 N C 0.935 176.304 175.510 -0.236 0.000 0.368 57 N CA 2.759 55.700 53.050 -0.182 0.000 2.164 57 N CB -1.705 36.704 38.487 -0.130 0.000 1.440 57 N HN 0.876 nan 8.380 nan 0.000 0.372 58 K N -0.314 119.947 120.400 -0.231 0.000 2.553 58 K HA 0.589 4.909 4.320 0.000 0.000 0.205 58 K C 0.503 176.924 176.600 -0.299 0.000 1.168 58 K CA 1.072 57.198 56.287 -0.269 0.000 1.043 58 K CB 0.063 32.465 32.500 -0.163 0.000 0.967 58 K HN 1.259 nan 8.250 nan 0.000 0.585 59 T N 1.111 115.501 114.554 -0.274 0.000 2.749 59 T HA 0.413 4.763 4.350 0.000 0.000 0.287 59 T C -0.638 173.915 174.700 -0.246 0.000 0.970 59 T CA -0.543 61.446 62.100 -0.185 0.000 0.980 59 T CB 0.274 69.094 68.868 -0.081 0.000 0.924 59 T HN 0.421 nan 8.240 nan 0.000 0.456 60 W N 2.786 124.059 121.300 -0.046 0.000 2.251 60 W HA 0.349 5.009 4.660 0.000 0.000 0.327 60 W C 0.564 176.981 176.519 -0.171 0.000 1.361 60 W CA -0.133 57.158 57.345 -0.091 0.000 1.234 60 W CB 0.510 29.975 29.460 0.008 0.000 1.212 60 W HN 0.445 nan 8.180 nan 0.000 0.557 61 T N 2.812 117.365 114.554 -0.000 0.000 2.886 61 T HA 0.210 4.560 4.350 0.000 0.000 0.292 61 T C -1.199 173.435 174.700 -0.109 0.000 1.012 61 T CA -0.884 61.175 62.100 -0.069 0.000 0.982 61 T CB 0.693 69.553 68.868 -0.013 0.000 1.018 61 T HN 0.194 nan 8.240 nan 0.000 0.451 62 W N 2.791 124.131 121.300 0.066 0.000 2.368 62 W HA 0.320 4.980 4.660 0.000 0.000 0.316 62 W C 1.734 178.297 176.519 0.074 0.000 1.375 62 W CA -0.739 56.636 57.345 0.050 0.000 1.261 62 W CB 0.312 29.793 29.460 0.035 0.000 1.298 62 W HN 0.599 nan 8.180 nan 0.000 0.539 63 V N 1.646 121.750 119.914 0.316 0.000 2.871 63 V HA -0.013 4.107 4.120 0.000 0.000 0.256 63 V C 1.713 177.945 176.094 0.230 0.000 1.082 63 V CA 1.900 64.356 62.300 0.260 0.000 1.105 63 V CB -0.944 31.089 31.823 0.350 0.000 0.713 63 V HN 0.770 nan 8.190 nan 0.000 0.473 64 G N 1.613 110.559 108.800 0.244 0.000 2.424 64 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 64 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 64 G C 1.670 176.652 174.900 0.136 0.000 1.202 64 G CA 1.649 46.853 45.100 0.174 0.000 0.793 64 G HN 0.680 nan 8.290 nan 0.000 0.534 65 T N -2.450 112.187 114.554 0.139 0.000 3.100 65 T HA 0.177 4.527 4.350 0.000 0.000 0.253 65 T C 1.330 176.109 174.700 0.131 0.000 1.118 65 T CA 0.962 63.124 62.100 0.103 0.000 1.058 65 T CB 0.118 69.014 68.868 0.047 0.000 0.953 65 T HN 0.183 nan 8.240 nan 0.000 0.515 66 K N 0.052 120.556 120.400 0.173 0.000 3.472 66 K HA -0.137 4.183 4.320 0.000 0.000 0.315 66 K C -0.294 176.403 176.600 0.162 0.000 1.320 66 K CA 0.895 57.269 56.287 0.145 0.000 0.962 66 K CB -1.987 30.570 32.500 0.094 0.000 1.251 66 K HN 0.576 nan 8.250 nan 0.000 0.443 67 K N 0.960 121.503 120.400 0.239 0.000 2.298 67 K HA 0.417 4.737 4.320 0.000 0.000 0.280 67 K C 0.553 177.341 176.600 0.313 0.000 1.032 67 K CA 0.303 56.748 56.287 0.264 0.000 0.958 67 K CB 0.843 33.511 32.500 0.280 0.000 0.978 67 K HN 0.269 nan 8.250 nan 0.000 0.472 68 A N 3.034 125.973 122.820 0.197 0.000 2.462 68 A HA 0.071 4.392 4.320 0.000 0.000 0.243 68 A C -0.215 177.470 177.584 0.169 0.000 1.076 68 A CA -0.473 51.645 52.037 0.135 0.000 0.773 68 A CB 0.088 19.151 19.000 0.104 0.000 1.010 68 A HN 0.657 nan 8.150 nan 0.000 0.493 69 L N 3.000 124.237 121.223 0.023 0.000 2.490 69 L HA 0.311 4.651 4.340 0.000 0.000 0.274 69 L C 1.009 177.988 176.870 0.182 0.000 1.201 69 L CA 1.174 56.016 54.840 0.003 0.000 0.869 69 L CB 0.235 42.217 42.059 -0.128 0.000 1.123 69 L HN 0.873 nan 8.230 nan 0.000 0.484 70 T N 0.467 115.174 114.554 0.255 0.000 2.944 70 T HA 0.375 4.725 4.350 0.000 0.000 0.284 70 T C 1.199 176.006 174.700 0.178 0.000 1.010 70 T CA -0.142 62.080 62.100 0.203 0.000 1.025 70 T CB 0.659 69.645 68.868 0.197 0.000 1.079 70 T HN 0.630 nan 8.240 nan 0.000 0.516 71 N N 0.316 119.100 118.700 0.140 0.000 2.348 71 N HA -0.142 4.598 4.740 0.000 0.000 0.185 71 N C 1.677 177.247 175.510 0.100 0.000 1.019 71 N CA 1.695 54.816 53.050 0.119 0.000 0.880 71 N CB -0.970 37.572 38.487 0.092 0.000 0.965 71 N HN 0.956 nan 8.380 nan 0.000 0.437 72 E N -1.369 118.894 120.200 0.104 0.000 2.299 72 E HA 0.261 4.611 4.350 0.000 0.000 0.193 72 E C 1.956 178.605 176.600 0.082 0.000 0.998 72 E CA 0.656 57.103 56.400 0.080 0.000 0.851 72 E CB -0.017 29.729 29.700 0.077 0.000 0.795 72 E HN 0.496 nan 8.360 nan 0.000 0.492 73 A N 1.689 124.600 122.820 0.151 0.000 2.132 73 A HA -0.039 4.281 4.320 0.000 0.000 0.213 73 A C 1.186 178.791 177.584 0.036 0.000 1.154 73 A CA -0.101 52.060 52.037 0.206 0.000 0.753 73 A CB -0.193 19.114 19.000 0.511 0.000 0.826 73 A HN 0.256 nan 8.150 nan 0.000 0.469 74 E N 1.136 121.325 120.200 -0.019 0.000 2.558 74 E HA -0.124 4.226 4.350 0.000 0.000 0.255 74 E C -0.603 175.637 176.600 -0.600 0.000 0.968 74 E CA 0.494 56.754 56.400 -0.233 0.000 0.939 74 E CB 0.081 29.821 29.700 0.067 0.000 0.921 74 E HN 0.362 nan 8.360 nan 0.000 0.477 75 N N 4.964 122.863 118.700 -1.335 0.000 2.451 75 N HA 0.096 4.836 4.740 0.000 0.000 0.271 75 N C -1.375 173.595 175.510 -0.900 0.000 1.410 75 N CA -0.486 51.812 53.050 -1.253 0.000 0.884 75 N CB 0.122 37.493 38.487 -1.860 0.000 1.332 75 N HN 0.335 nan 8.380 nan 0.000 0.498 76 W N 1.595 122.682 121.300 -0.356 0.000 2.193 76 W HA 0.414 5.074 4.660 0.000 0.000 0.338 76 W C 1.108 177.570 176.519 -0.095 0.000 1.310 76 W CA -0.693 56.582 57.345 -0.117 0.000 1.243 76 W CB 0.526 29.944 29.460 -0.070 0.000 1.165 76 W HN 0.083 nan 8.180 nan 0.000 0.566 77 A N 2.790 125.774 122.820 0.273 0.000 2.366 77 A HA 0.093 4.413 4.320 0.000 0.000 0.250 77 A C 0.033 177.712 177.584 0.158 0.000 1.099 77 A CA -0.580 51.579 52.037 0.203 0.000 0.794 77 A CB 0.102 19.300 19.000 0.331 0.000 1.056 77 A HN 0.593 nan 8.150 nan 0.000 0.499 78 D N 0.404 120.866 120.400 0.103 0.000 2.488 78 D HA 0.092 4.733 4.640 0.000 0.000 0.238 78 D C 0.464 176.797 176.300 0.056 0.000 1.138 78 D CA 1.246 55.283 54.000 0.063 0.000 0.873 78 D CB -0.088 40.736 40.800 0.039 0.000 1.183 78 D HN 0.610 nan 8.370 nan 0.000 0.458 79 N N -0.029 118.685 118.700 0.023 0.000 2.741 79 N HA -0.181 4.560 4.740 0.000 0.000 0.251 79 N C -0.686 174.811 175.510 -0.022 0.000 1.112 79 N CA 0.634 53.684 53.050 0.000 0.000 0.750 79 N CB -0.287 38.209 38.487 0.014 0.000 1.119 79 N HN 0.393 nan 8.380 nan 0.000 0.561 80 E N -0.066 120.110 120.200 -0.040 0.000 2.277 80 E HA 0.403 4.753 4.350 0.000 0.000 0.266 80 E C -2.499 173.819 176.600 -0.469 0.000 0.901 80 E CA -1.778 54.540 56.400 -0.137 0.000 0.782 80 E CB 1.504 31.231 29.700 0.044 0.000 1.228 80 E HN -0.036 nan 8.360 nan 0.000 0.424 81 P HA 0.122 nan 4.420 nan 0.000 0.281 81 P C 0.033 177.179 177.300 -0.256 0.000 1.252 81 P CA -0.191 62.528 63.100 -0.635 0.000 0.778 81 P CB 0.605 31.741 31.700 -0.940 0.000 0.895 82 N N 2.137 120.772 118.700 -0.108 0.000 2.205 82 N HA -0.068 4.672 4.740 0.000 0.000 0.201 82 N C 0.564 176.073 175.510 -0.000 0.000 1.128 82 N CA -0.394 52.630 53.050 -0.043 0.000 0.867 82 N CB -0.929 37.552 38.487 -0.010 0.000 0.996 82 N HN 0.489 nan 8.380 nan 0.000 0.503 83 N N 0.638 119.353 118.700 0.025 0.000 2.702 83 N HA -0.257 4.484 4.740 0.000 0.000 0.255 83 N C 0.636 176.177 175.510 0.051 0.000 0.983 83 N CA 0.371 53.452 53.050 0.053 0.000 0.768 83 N CB -0.268 38.237 38.487 0.030 0.000 0.918 83 N HN 0.458 nan 8.380 nan 0.000 0.540 84 K N 0.340 120.776 120.400 0.061 0.000 2.057 84 K HA -0.118 4.202 4.320 0.000 0.000 0.207 84 K C 1.930 178.568 176.600 0.063 0.000 1.049 84 K CA 0.979 57.300 56.287 0.056 0.000 0.931 84 K CB 0.017 32.552 32.500 0.059 0.000 0.714 84 K HN 0.305 nan 8.250 nan 0.000 0.440 85 R N 0.489 121.042 120.500 0.089 0.000 2.310 85 R HA -0.019 4.321 4.340 0.000 0.000 0.202 85 R C -0.663 175.697 176.300 0.101 0.000 0.933 85 R CA 0.216 56.371 56.100 0.092 0.000 1.054 85 R CB 0.089 30.460 30.300 0.118 0.000 0.985 85 R HN 0.231 nan 8.270 nan 0.000 0.489 86 N N 0.210 118.964 118.700 0.089 0.000 4.817 86 N HA -0.184 4.556 4.740 0.000 0.000 0.356 86 N C -1.012 174.557 175.510 0.100 0.000 1.853 86 N CA 1.099 54.190 53.050 0.069 0.000 2.785 86 N CB -0.798 37.723 38.487 0.057 0.000 0.443 86 N HN 0.431 nan 8.380 nan 0.000 0.727 87 N N -0.989 117.725 118.700 0.024 0.000 2.721 87 N HA -0.234 4.506 4.740 0.000 0.000 0.249 87 N C -1.141 174.314 175.510 -0.092 0.000 1.072 87 N CA 1.091 54.106 53.050 -0.059 0.000 0.710 87 N CB -0.817 37.628 38.487 -0.071 0.000 0.993 87 N HN 0.539 nan 8.380 nan 0.000 0.547 88 E N 0.605 120.818 120.200 0.022 0.000 1.861 88 E HA 0.038 4.388 4.350 0.000 0.000 0.263 88 E C -0.263 176.404 176.600 0.111 0.000 1.137 88 E CA -0.148 56.314 56.400 0.104 0.000 0.944 88 E CB 0.367 30.172 29.700 0.176 0.000 1.092 88 E HN 0.276 nan 8.360 nan 0.000 0.420 89 D N 0.928 121.294 120.400 -0.057 0.000 2.369 89 D HA 0.067 4.707 4.640 0.000 0.000 0.211 89 D C -0.068 176.168 176.300 -0.107 0.000 1.077 89 D CA 0.084 53.963 54.000 -0.201 0.000 0.842 89 D CB 0.294 40.866 40.800 -0.380 0.000 0.947 89 D HN 0.243 nan 8.370 nan 0.000 0.509 90 c N 0.303 118.921 118.600 0.030 0.000 2.614 90 c HA 0.637 5.207 4.570 0.000 0.000 0.320 90 c C 0.105 174.361 174.090 0.277 0.000 1.200 90 c CA -0.774 55.474 56.329 -0.135 0.000 1.700 90 c CB 2.361 44.456 42.510 -0.691 0.000 2.275 90 c HN -0.086 nan 8.230 nan 0.000 0.492 91 V N 2.466 122.511 119.914 0.218 0.000 2.459 91 V HA 0.483 4.603 4.120 0.000 0.000 0.295 91 V C -0.054 176.245 176.094 0.341 0.000 1.029 91 V CA -0.342 62.039 62.300 0.135 0.000 0.874 91 V CB 1.499 33.108 31.823 -0.357 0.000 0.985 91 V HN 0.996 nan 8.190 nan 0.000 0.438 92 E N 4.766 125.060 120.200 0.158 0.000 2.235 92 E HA 0.746 5.096 4.350 0.000 0.000 0.265 92 E C -1.038 175.500 176.600 -0.102 0.000 0.940 92 E CA -0.862 55.570 56.400 0.053 0.000 0.819 92 E CB 2.999 32.603 29.700 -0.161 0.000 1.206 92 E HN 0.596 nan 8.360 nan 0.000 0.409 93 I N 2.063 122.630 120.570 -0.005 0.000 2.406 93 I HA 0.213 4.383 4.170 0.000 0.000 0.290 93 I C -1.118 174.998 176.117 -0.002 0.000 0.999 93 I CA -1.217 60.090 61.300 0.011 0.000 1.124 93 I CB 0.877 38.957 38.000 0.133 0.000 1.289 93 I HN 0.601 nan 8.210 nan 0.000 0.441 94 Y N 7.837 128.050 120.300 -0.145 0.000 2.758 94 Y HA 0.161 4.712 4.550 0.000 0.000 0.351 94 Y C 0.431 176.318 175.900 -0.021 0.000 1.214 94 Y CA -0.638 57.201 58.100 -0.435 0.000 1.983 94 Y CB -0.983 37.226 38.460 -0.418 0.000 2.062 94 Y HN 0.259 nan 8.280 nan 0.000 0.416 95 I N 2.176 122.966 120.570 0.367 0.000 2.662 95 I HA -0.142 4.028 4.170 0.000 0.000 0.285 95 I C 1.080 177.443 176.117 0.410 0.000 1.161 95 I CA 0.064 61.526 61.300 0.271 0.000 1.415 95 I CB -0.111 37.969 38.000 0.134 0.000 1.385 95 I HN 0.528 nan 8.210 nan 0.000 0.552 96 K N 2.196 122.742 120.400 0.243 0.000 3.088 96 K HA -0.187 4.133 4.320 0.000 0.000 0.273 96 K C 0.421 177.207 176.600 0.310 0.000 1.111 96 K CA 0.702 57.127 56.287 0.230 0.000 0.803 96 K CB -0.907 31.733 32.500 0.234 0.000 1.226 96 K HN 0.740 nan 8.250 nan 0.000 0.485 97 S N 0.942 116.838 115.700 0.326 0.000 2.549 97 S HA 0.141 4.611 4.470 0.000 0.000 0.286 97 S C -0.611 174.020 174.600 0.051 0.000 1.314 97 S CA -1.138 57.212 58.200 0.250 0.000 1.062 97 S CB 0.903 64.049 63.200 -0.090 0.000 0.865 97 S HN 0.117 nan 8.310 nan 0.000 0.498 98 P HA -0.011 nan 4.420 nan 0.000 0.226 98 P C 0.818 178.084 177.300 -0.056 0.000 1.153 98 P CA 0.804 63.869 63.100 -0.059 0.000 0.777 98 P CB -0.003 31.644 31.700 -0.087 0.000 0.794 99 S N -1.568 114.088 115.700 -0.074 0.000 2.554 99 S HA 0.468 4.939 4.470 0.000 0.000 0.227 99 S C 1.280 175.833 174.600 -0.078 0.000 1.050 99 S CA 0.262 58.416 58.200 -0.078 0.000 0.927 99 S CB 0.132 63.280 63.200 -0.087 0.000 0.859 99 S HN 0.105 nan 8.310 nan 0.000 0.494 100 A N 2.564 125.317 122.820 -0.111 0.000 3.415 100 A HA 0.539 4.859 4.320 0.000 0.000 0.244 100 A C -3.042 174.551 177.584 0.015 0.000 0.988 100 A CA -1.210 50.801 52.037 -0.044 0.000 0.991 100 A CB 0.255 19.244 19.000 -0.019 0.000 1.240 100 A HN 0.320 nan 8.150 nan 0.000 0.541 101 P HA 0.150 nan 4.420 nan 0.000 0.262 101 P C 1.129 178.456 177.300 0.045 0.000 1.182 101 P CA 2.181 65.308 63.100 0.045 0.000 0.761 101 P CB 0.746 32.458 31.700 0.019 0.000 0.795 102 G N 1.872 110.715 108.800 0.071 0.000 2.184 102 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 102 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 102 G C 0.300 175.199 174.900 -0.002 0.000 0.975 102 G CA 0.131 45.248 45.100 0.029 0.000 0.642 102 G HN 0.536 nan 8.290 nan 0.000 0.536 103 K N -0.470 119.962 120.400 0.054 0.000 2.107 103 K HA 0.437 4.757 4.320 0.000 0.000 0.251 103 K C 0.251 176.847 176.600 -0.007 0.000 1.012 103 K CA -0.597 55.679 56.287 -0.019 0.000 0.920 103 K CB 0.525 33.090 32.500 0.109 0.000 1.033 103 K HN 0.206 nan 8.250 nan 0.000 0.478 104 W N 0.694 121.854 121.300 -0.232 0.000 2.448 104 W HA 0.318 4.978 4.660 0.000 0.000 0.339 104 W C 0.484 176.878 176.519 -0.209 0.000 1.124 104 W CA -0.673 56.446 57.345 -0.376 0.000 1.262 104 W CB 0.097 29.145 29.460 -0.687 0.000 1.251 104 W HN 0.537 nan 8.180 nan 0.000 0.597 105 N N 1.288 119.968 118.700 -0.032 0.000 2.308 105 N HA 0.166 4.906 4.740 0.000 0.000 0.283 105 N C -1.662 173.958 175.510 0.183 0.000 1.105 105 N CA -0.500 52.589 53.050 0.064 0.000 0.840 105 N CB 1.466 39.790 38.487 -0.271 0.000 1.633 105 N HN 0.308 nan 8.380 nan 0.000 0.476 106 D N 1.371 121.900 120.400 0.216 0.000 2.256 106 D HA 0.361 5.001 4.640 0.000 0.000 0.250 106 D C -0.651 175.791 176.300 0.237 0.000 1.093 106 D CA 0.068 54.210 54.000 0.237 0.000 0.882 106 D CB 1.276 42.201 40.800 0.209 0.000 1.185 106 D HN 0.395 nan 8.370 nan 0.000 0.437 107 E N 0.415 120.810 120.200 0.326 0.000 2.408 107 E HA 0.145 4.495 4.350 0.000 0.000 0.275 107 E C -1.016 175.816 176.600 0.387 0.000 0.935 107 E CA -0.894 55.715 56.400 0.348 0.000 0.775 107 E CB 1.951 31.869 29.700 0.364 0.000 1.277 107 E HN 0.636 nan 8.360 nan 0.000 0.455 108 H N 0.139 119.365 119.070 0.260 0.000 2.928 108 H HA 0.009 4.565 4.556 0.000 0.000 0.338 108 H C 0.814 176.303 175.328 0.268 0.000 1.047 108 H CA 0.232 56.395 56.048 0.192 0.000 1.435 108 H CB 0.564 30.412 29.762 0.144 0.000 1.428 108 H HN 0.456 nan 8.280 nan 0.000 0.590 109 c N 4.915 123.471 118.600 -0.073 0.000 2.430 109 c HA -0.060 4.510 4.570 0.000 0.000 0.288 109 c C 2.082 176.315 174.090 0.238 0.000 1.448 109 c CA 0.315 56.612 56.329 -0.053 0.000 1.784 109 c CB -1.115 41.216 42.510 -0.298 0.000 1.776 109 c HN 0.743 nan 8.230 nan 0.000 0.547 110 L N -0.033 121.517 121.223 0.546 0.000 2.653 110 L HA 0.126 4.466 4.340 0.000 0.000 0.231 110 L C 0.843 177.930 176.870 0.361 0.000 1.153 110 L CA 0.275 55.359 54.840 0.407 0.000 0.933 110 L CB -0.408 41.848 42.059 0.328 0.000 1.175 110 L HN 0.224 nan 8.230 nan 0.000 0.473 111 K N 1.589 122.278 120.400 0.482 0.000 2.202 111 K HA 0.272 4.593 4.320 0.000 0.000 0.264 111 K C -0.171 176.669 176.600 0.400 0.000 1.010 111 K CA -0.180 56.312 56.287 0.342 0.000 0.940 111 K CB 1.212 33.894 32.500 0.304 0.000 0.983 111 K HN 0.005 nan 8.250 nan 0.000 0.475 112 K N 2.563 123.069 120.400 0.176 0.000 2.211 112 K HA 0.275 4.595 4.320 0.000 0.000 0.275 112 K C -0.219 176.307 176.600 -0.124 0.000 1.024 112 K CA -0.296 56.059 56.287 0.113 0.000 0.887 112 K CB 1.191 33.687 32.500 -0.007 0.000 1.084 112 K HN 0.359 nan 8.250 nan 0.000 0.463 113 K N 0.876 121.155 120.400 -0.202 0.000 2.430 113 K HA 0.357 4.677 4.320 0.000 0.000 0.268 113 K C -0.894 175.380 176.600 -0.543 0.000 1.043 113 K CA -1.064 54.882 56.287 -0.569 0.000 0.899 113 K CB 1.424 33.269 32.500 -1.091 0.000 1.472 113 K HN 0.490 nan 8.250 nan 0.000 0.451 114 H N 0.305 119.082 119.070 -0.488 0.000 2.610 114 H HA 0.224 4.780 4.556 0.000 0.000 0.336 114 H C -0.309 175.015 175.328 -0.006 0.000 1.087 114 H CA -0.287 55.514 56.048 -0.412 0.000 1.405 114 H CB 1.421 30.686 29.762 -0.829 0.000 1.460 114 H HN 0.633 nan 8.280 nan 0.000 0.538 115 A N 3.644 126.547 122.820 0.138 0.000 2.450 115 A HA 0.218 4.538 4.320 0.000 0.000 0.255 115 A C -0.194 177.648 177.584 0.430 0.000 1.096 115 A CA -0.378 51.824 52.037 0.274 0.000 0.778 115 A CB 0.012 19.099 19.000 0.145 0.000 1.031 115 A HN 0.440 nan 8.150 nan 0.000 0.494 116 L N 4.518 126.011 121.223 0.451 0.000 2.318 116 L HA 0.548 4.888 4.340 0.000 0.000 0.277 116 L C -0.509 176.597 176.870 0.393 0.000 1.008 116 L CA -0.275 54.836 54.840 0.452 0.000 0.846 116 L CB 0.406 42.676 42.059 0.351 0.000 1.220 116 L HN 0.742 nan 8.230 nan 0.000 0.423 117 c N 3.738 122.589 118.600 0.418 0.000 2.505 117 c HA 0.839 5.409 4.570 0.000 0.000 0.358 117 c C -0.326 174.012 174.090 0.414 0.000 1.226 117 c CA -0.839 55.713 56.329 0.372 0.000 1.900 117 c CB 1.235 43.958 42.510 0.356 0.000 2.306 117 c HN 0.800 nan 8.230 nan 0.000 0.512 118 Y N -1.286 119.160 120.300 0.243 0.000 2.644 118 Y HA 0.833 5.383 4.550 0.000 0.000 0.338 118 Y C -0.575 175.453 175.900 0.212 0.000 1.119 118 Y CA -0.734 57.470 58.100 0.173 0.000 1.060 118 Y CB 1.412 39.920 38.460 0.080 0.000 1.294 118 Y HN 0.640 nan 8.280 nan 0.000 0.472 119 T N 1.096 115.817 114.554 0.279 0.000 2.942 119 T HA 0.683 5.034 4.350 0.000 0.000 0.327 119 T C -1.202 173.774 174.700 0.460 0.000 1.360 119 T CA -0.115 62.134 62.100 0.248 0.000 1.055 119 T CB 0.940 69.952 68.868 0.240 0.000 1.261 119 T HN 1.291 nan 8.240 nan 0.000 0.485 120 A N 2.146 125.214 122.820 0.412 0.000 2.498 120 A HA 0.464 4.784 4.320 0.000 0.000 0.239 120 A C 1.307 178.901 177.584 0.017 0.000 1.068 120 A CA 0.291 52.421 52.037 0.154 0.000 0.766 120 A CB 0.003 19.015 19.000 0.020 0.000 1.003 120 A HN 0.870 nan 8.150 nan 0.000 0.497 121 S N 0.335 115.960 115.700 -0.125 0.000 2.458 121 S HA -0.019 4.451 4.470 0.000 0.000 0.223 121 S C 0.635 175.149 174.600 -0.142 0.000 1.019 121 S CA 0.132 58.316 58.200 -0.027 0.000 0.937 121 S CB -0.211 63.023 63.200 0.057 0.000 0.788 121 S HN 0.770 nan 8.310 nan 0.000 0.511 122 c N 3.777 122.192 118.600 -0.309 0.000 2.648 122 c HA 0.384 4.954 4.570 0.000 0.000 0.419 122 c C 0.536 174.444 174.090 -0.303 0.000 1.352 122 c CA -0.515 55.540 56.329 -0.457 0.000 1.816 122 c CB -0.415 41.852 42.510 -0.405 0.000 2.598 122 c HN 0.450 nan 8.230 nan 0.000 0.598 123 Q N 1.393 120.994 119.800 -0.332 0.000 2.496 123 Q HA 0.202 4.542 4.340 0.000 0.000 0.286 123 Q C 0.601 176.492 176.000 -0.182 0.000 1.103 123 Q CA -0.590 55.095 55.803 -0.196 0.000 0.813 123 Q CB 0.944 29.594 28.738 -0.147 0.000 1.444 123 Q HN 0.785 nan 8.270 nan 0.000 0.443 124 D N 0.620 120.947 120.400 -0.121 0.000 2.133 124 D HA -0.179 4.461 4.640 0.000 0.000 0.192 124 D C 1.016 177.248 176.300 -0.112 0.000 1.001 124 D CA 1.849 55.789 54.000 -0.101 0.000 0.844 124 D CB 0.369 41.127 40.800 -0.070 0.000 0.944 124 D HN 0.298 nan 8.370 nan 0.000 0.447 125 M N 0.504 120.036 119.600 -0.113 0.000 2.561 125 M HA 0.149 4.629 4.480 0.000 0.000 0.238 125 M C 0.385 176.600 176.300 -0.141 0.000 1.131 125 M CA 0.108 55.341 55.300 -0.111 0.000 1.046 125 M CB -0.311 32.240 32.600 -0.082 0.000 1.532 125 M HN -0.138 nan 8.290 nan 0.000 0.497 126 S N -0.116 115.461 115.700 -0.206 0.000 2.573 126 S HA 0.029 4.499 4.470 0.000 0.000 0.277 126 S C 1.200 175.673 174.600 -0.211 0.000 1.346 126 S CA -0.258 57.780 58.200 -0.270 0.000 1.034 126 S CB 0.457 63.288 63.200 -0.615 0.000 0.879 126 S HN 0.597 nan 8.310 nan 0.000 0.528 127 c N 1.513 120.039 118.600 -0.123 0.000 4.331 127 c HA -0.195 4.375 4.570 0.000 0.000 0.293 127 c C 1.144 175.101 174.090 -0.221 0.000 1.436 127 c CA 0.269 56.511 56.329 -0.144 0.000 1.993 127 c CB -3.329 39.062 42.510 -0.198 0.000 1.266 127 c HN 1.124 nan 8.230 nan 0.000 0.795 128 S N -0.870 114.721 115.700 -0.183 0.000 3.402 128 S HA -0.280 4.190 4.470 0.000 0.000 0.329 128 S C 0.716 175.174 174.600 -0.236 0.000 1.194 128 S CA 1.462 59.540 58.200 -0.204 0.000 0.951 128 S CB -0.675 62.380 63.200 -0.243 0.000 0.975 128 S HN 0.938 nan 8.310 nan 0.000 0.574 129 K N -1.136 119.132 120.400 -0.219 0.000 3.088 129 K HA -0.249 4.071 4.320 0.000 0.000 0.273 129 K C 0.169 176.626 176.600 -0.239 0.000 1.111 129 K CA 1.460 57.641 56.287 -0.176 0.000 0.803 129 K CB -1.373 31.063 32.500 -0.107 0.000 1.226 129 K HN 0.817 nan 8.250 nan 0.000 0.485 130 Q N -0.772 118.740 119.800 -0.480 0.000 2.115 130 Q HA 0.291 4.631 4.340 0.000 0.000 0.249 130 Q C 0.450 175.828 176.000 -1.036 0.000 0.830 130 Q CA 0.150 55.493 55.803 -0.767 0.000 1.104 130 Q CB 1.840 29.848 28.738 -1.217 0.000 1.207 130 Q HN 0.406 nan 8.270 nan 0.000 0.464 131 G N 0.386 108.382 108.800 -1.340 0.000 2.466 131 G HA2 0.192 4.152 3.960 0.000 0.000 0.291 131 G HA3 0.192 4.152 3.960 0.000 0.000 0.291 131 G C -2.028 172.421 174.900 -0.752 0.000 1.460 131 G CA -0.689 43.681 45.100 -1.218 0.000 0.791 131 G HN 0.048 nan 8.290 nan 0.000 0.505 132 E N -0.437 119.549 120.200 -0.357 0.000 2.174 132 E HA 0.431 4.782 4.350 0.000 0.000 0.282 132 E C -0.387 176.141 176.600 -0.120 0.000 0.992 132 E CA -0.618 55.712 56.400 -0.117 0.000 0.803 132 E CB 1.280 30.995 29.700 0.026 0.000 1.090 132 E HN 0.534 nan 8.360 nan 0.000 0.396 133 c N 6.313 124.827 118.600 -0.143 0.000 2.514 133 c HA 0.455 5.025 4.570 0.000 0.000 0.392 133 c C -0.404 173.608 174.090 -0.130 0.000 1.294 133 c CA -0.435 55.794 56.329 -0.166 0.000 1.957 133 c CB -1.076 41.238 42.510 -0.328 0.000 2.541 133 c HN 0.659 nan 8.230 nan 0.000 0.569 134 L N 6.382 127.559 121.223 -0.077 0.000 2.362 134 L HA 0.458 4.798 4.340 0.000 0.000 0.275 134 L C -0.038 176.752 176.870 -0.133 0.000 0.998 134 L CA -0.443 54.341 54.840 -0.094 0.000 0.820 134 L CB 1.413 43.445 42.059 -0.044 0.000 1.270 134 L HN 0.604 nan 8.230 nan 0.000 0.415 135 E N 2.232 122.257 120.200 -0.292 0.000 2.360 135 E HA 0.256 4.606 4.350 0.000 0.000 0.269 135 E C -0.015 176.406 176.600 -0.297 0.000 1.022 135 E CA 0.047 56.134 56.400 -0.522 0.000 0.887 135 E CB 1.510 30.436 29.700 -1.290 0.000 0.990 135 E HN 0.682 nan 8.360 nan 0.000 0.426 136 T N -1.630 112.791 114.554 -0.221 0.000 2.858 136 T HA 0.553 4.903 4.350 0.000 0.000 0.285 136 T C 0.504 175.216 174.700 0.020 0.000 1.052 136 T CA -0.877 61.185 62.100 -0.064 0.000 1.009 136 T CB 0.574 69.399 68.868 -0.072 0.000 1.241 136 T HN 0.308 nan 8.240 nan 0.000 0.542 137 I N 1.963 122.544 120.570 0.019 0.000 2.389 137 I HA 0.405 4.575 4.170 0.000 0.000 0.295 137 I C 1.544 177.500 176.117 -0.268 0.000 1.117 137 I CA 0.887 62.184 61.300 -0.004 0.000 1.317 137 I CB -0.340 37.604 38.000 -0.093 0.000 1.431 137 I HN 1.175 nan 8.210 nan 0.000 0.521 138 G N 4.086 112.817 108.800 -0.115 0.000 2.259 138 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 138 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 138 G C 0.038 174.891 174.900 -0.078 0.000 1.001 138 G CA 0.380 45.401 45.100 -0.131 0.000 0.627 138 G HN 0.617 nan 8.290 nan 0.000 0.501 139 N N -1.507 117.131 118.700 -0.103 0.000 3.710 139 N HA 0.593 5.333 4.740 0.000 0.000 0.336 139 N C -1.177 174.298 175.510 -0.058 0.000 1.321 139 N CA 0.170 53.164 53.050 -0.093 0.000 0.636 139 N CB 0.137 38.525 38.487 -0.165 0.000 3.379 139 N HN 0.928 nan 8.380 nan 0.000 0.492 140 Y N -2.347 117.869 120.300 -0.141 0.000 2.638 140 Y HA 0.720 5.270 4.550 0.000 0.000 0.335 140 Y C -0.897 174.934 175.900 -0.116 0.000 1.155 140 Y CA -0.819 57.181 58.100 -0.166 0.000 1.046 140 Y CB 1.340 39.687 38.460 -0.188 0.000 1.303 140 Y HN 0.392 nan 8.280 nan 0.000 0.460 141 T N 0.443 115.063 114.554 0.111 0.000 2.887 141 T HA 0.678 5.028 4.350 0.000 0.000 0.292 141 T C -1.641 173.137 174.700 0.130 0.000 1.087 141 T CA -0.474 61.648 62.100 0.036 0.000 1.009 141 T CB 1.057 69.917 68.868 -0.014 0.000 1.203 141 T HN 0.906 nan 8.240 nan 0.000 0.518 142 c N 1.993 120.631 118.600 0.064 0.000 2.417 142 c HA 0.754 5.324 4.570 0.000 0.000 0.324 142 c C 0.134 174.219 174.090 -0.009 0.000 1.240 142 c CA -0.680 55.662 56.329 0.022 0.000 1.632 142 c CB 1.163 43.679 42.510 0.010 0.000 2.241 142 c HN 0.852 nan 8.230 nan 0.000 0.499 143 S N 1.704 117.382 115.700 -0.037 0.000 2.488 143 S HA 0.281 4.751 4.470 0.000 0.000 0.310 143 S C -0.020 174.548 174.600 -0.054 0.000 1.093 143 S CA -0.375 57.819 58.200 -0.011 0.000 1.129 143 S CB 0.046 63.254 63.200 0.013 0.000 0.989 143 S HN 0.841 nan 8.310 nan 0.000 0.479 144 c N 3.742 122.333 118.600 -0.016 0.000 2.676 144 c HA 0.235 4.805 4.570 0.000 0.000 0.416 144 c C 0.553 174.711 174.090 0.114 0.000 1.299 144 c CA -0.683 55.630 56.329 -0.026 0.000 2.048 144 c CB -1.073 41.499 42.510 0.104 0.000 2.713 144 c HN 0.630 nan 8.230 nan 0.000 0.624 145 Y N 2.078 122.482 120.300 0.174 0.000 2.357 145 Y HA 0.208 4.758 4.550 0.000 0.000 0.340 145 Y C -0.768 175.286 175.900 0.257 0.000 1.260 145 Y CA -1.866 56.356 58.100 0.204 0.000 1.425 145 Y CB -0.690 37.911 38.460 0.234 0.000 1.326 145 Y HN 0.558 nan 8.280 nan 0.000 0.580 146 P HA -0.197 nan 4.420 nan 0.000 0.219 146 P C 1.106 178.459 177.300 0.088 0.000 1.158 146 P CA 2.539 65.741 63.100 0.171 0.000 0.895 146 P CB 0.098 31.862 31.700 0.106 0.000 0.792 147 G N -3.199 105.586 108.800 -0.026 0.000 3.314 147 G HA2 0.220 4.180 3.960 0.000 0.000 0.238 147 G HA3 0.220 4.180 3.960 0.000 0.000 0.238 147 G C -0.193 174.335 174.900 -0.619 0.000 1.184 147 G CA -0.059 44.826 45.100 -0.358 0.000 0.806 147 G HN 0.151 nan 8.290 nan 0.000 0.536 148 F N -0.649 119.404 119.950 0.172 0.000 2.593 148 F HA 0.684 5.211 4.527 0.000 0.000 0.320 148 F C -0.245 175.703 175.800 0.248 0.000 1.060 148 F CA -1.516 56.588 58.000 0.173 0.000 0.940 148 F CB 1.793 40.834 39.000 0.067 0.000 1.268 148 F HN 0.157 nan 8.300 nan 0.000 0.475 149 Y N -0.968 119.502 120.300 0.283 0.000 2.689 149 Y HA 0.908 5.458 4.550 0.000 0.000 0.333 149 Y C -0.350 175.708 175.900 0.264 0.000 1.190 149 Y CA -1.841 56.380 58.100 0.203 0.000 1.063 149 Y CB 1.458 39.997 38.460 0.132 0.000 1.294 149 Y HN 1.133 nan 8.280 nan 0.000 0.466 150 G N 0.598 109.552 108.800 0.256 0.000 2.587 150 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 150 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 150 G C -2.393 172.575 174.900 0.114 0.000 1.236 150 G CA -0.559 44.666 45.100 0.208 0.000 0.820 150 G HN 0.701 nan 8.290 nan 0.000 0.645 151 P HA -0.062 nan 4.420 nan 0.000 0.217 151 P C 0.722 178.021 177.300 -0.001 0.000 1.148 151 P CA 1.521 64.640 63.100 0.032 0.000 0.828 151 P CB 0.280 31.993 31.700 0.020 0.000 0.783 152 E N -1.770 118.415 120.200 -0.025 0.000 2.651 152 E HA 0.157 4.507 4.350 0.000 0.000 0.208 152 E C 0.118 176.651 176.600 -0.111 0.000 0.997 152 E CA -0.403 55.969 56.400 -0.047 0.000 1.020 152 E CB -0.653 29.009 29.700 -0.063 0.000 1.052 152 E HN 0.164 nan 8.360 nan 0.000 0.465 153 c N 2.299 120.848 118.600 -0.085 0.000 4.274 153 c HA -0.148 4.422 4.570 0.000 0.000 0.297 153 c C 1.805 175.791 174.090 -0.173 0.000 1.446 153 c CA 1.171 57.445 56.329 -0.093 0.000 2.016 153 c CB -2.071 40.334 42.510 -0.174 0.000 1.273 153 c HN 0.569 nan 8.230 nan 0.000 0.782 154 E N -1.000 119.030 120.200 -0.283 0.000 2.481 154 E HA -0.026 4.324 4.350 0.000 0.000 0.195 154 E C -0.002 176.253 176.600 -0.576 0.000 1.047 154 E CA 0.801 56.931 56.400 -0.450 0.000 0.867 154 E CB 0.096 29.447 29.700 -0.582 0.000 0.858 154 E HN 0.763 nan 8.360 nan 0.000 0.513 155 Y N 0.235 120.378 120.300 -0.261 0.000 2.446 155 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 155 Y C 0.163 175.985 175.900 -0.131 0.000 1.055 155 Y CA -1.212 56.653 58.100 -0.392 0.000 1.101 155 Y CB 1.990 39.760 38.460 -1.150 0.000 1.221 155 Y HN -0.292 nan 8.280 nan 0.000 0.460 156 V N 4.200 124.240 119.914 0.210 0.000 2.407 156 V HA 0.351 4.471 4.120 0.000 0.000 0.278 156 V C 0.195 176.462 176.094 0.288 0.000 1.037 156 V CA -1.134 61.271 62.300 0.175 0.000 0.900 156 V CB 0.745 32.632 31.823 0.107 0.000 0.983 156 V HN 0.683 nan 8.190 nan 0.000 0.459 157 R N 2.520 123.145 120.500 0.208 0.000 2.570 157 R HA 0.317 4.657 4.340 0.000 0.000 0.277 157 R C 0.537 176.864 176.300 0.045 0.000 1.039 157 R CA 0.543 56.731 56.100 0.148 0.000 1.065 157 R CB 0.250 30.564 30.300 0.025 0.000 0.964 157 R HN 0.943 nan 8.270 nan 0.000 0.428 158 D N 0.000 120.414 120.400 0.024 0.000 6.856 158 D HA 0.000 4.640 4.640 0.000 0.000 0.175 158 D CA 0.000 54.004 54.000 0.007 0.000 0.868 158 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683