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 3eg7_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXNSQLTLRA LERGDLRFIH NLNNNRNIXS YWFEEPYESF DELEELYNKH DATA SEQUENCE IHDNAERRFV VEDAQKNLIG LVELIEINYI HRSAEFQIII APEHQGKGFA DATA SEQUENCE RTLINRALDY SFTILNLHKI YLHVAVENPK AVHLYEECGF VEEGHLVEEF DATA SEQUENCE FINGRYQDVK RXYILQSKYL NRSE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.622 177.584 0.063 0.000 1.274 0 A CA 0.000 52.067 52.037 0.050 0.000 0.836 0 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 S N 0.911 116.628 115.700 0.028 0.000 2.507 3 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 3 S C 1.162 175.751 174.600 -0.018 0.000 0.988 3 S CA 1.203 59.407 58.200 0.008 0.000 0.944 3 S CB 0.035 63.245 63.200 0.017 0.000 0.762 3 S HN 0.298 nan 8.310 nan 0.000 0.526 4 Q N 0.073 119.852 119.800 -0.036 0.000 2.282 4 Q HA 0.336 4.676 4.340 -0.000 0.000 0.206 4 Q C -0.322 175.614 176.000 -0.106 0.000 0.878 4 Q CA -0.216 55.553 55.803 -0.056 0.000 0.944 4 Q CB 0.406 29.118 28.738 -0.044 0.000 1.100 4 Q HN 0.482 nan 8.270 nan 0.000 0.509 5 L N 1.862 122.996 121.223 -0.147 0.000 2.456 5 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 5 L C 0.357 177.154 176.870 -0.121 0.000 1.189 5 L CA 0.131 54.852 54.840 -0.200 0.000 0.846 5 L CB 0.467 42.362 42.059 -0.274 0.000 1.111 5 L HN 0.081 nan 8.230 nan 0.000 0.475 6 T N 0.659 115.145 114.554 -0.114 0.000 2.893 6 T HA 0.720 5.070 4.350 -0.000 0.000 0.291 6 T C -0.712 173.949 174.700 -0.065 0.000 1.028 6 T CA -0.915 61.139 62.100 -0.076 0.000 0.995 6 T CB 2.000 70.834 68.868 -0.056 0.000 1.051 6 T HN 0.125 nan 8.240 nan 0.000 0.470 7 L N 2.168 123.350 121.223 -0.069 0.000 2.346 7 L HA 0.772 5.112 4.340 -0.000 0.000 0.276 7 L C 0.188 177.078 176.870 0.034 0.000 1.006 7 L CA -0.630 54.180 54.840 -0.050 0.000 0.817 7 L CB 1.788 43.689 42.059 -0.263 0.000 1.272 7 L HN 0.930 nan 8.230 nan 0.000 0.421 8 R N 2.135 122.738 120.500 0.173 0.000 2.740 8 R HA 0.939 5.279 4.340 -0.000 0.000 0.273 8 R C -0.951 175.533 176.300 0.307 0.000 0.998 8 R CA -0.959 55.278 56.100 0.229 0.000 0.900 8 R CB 1.356 31.728 30.300 0.119 0.000 1.223 8 R HN 0.566 nan 8.270 nan 0.000 0.466 9 A N 2.951 125.909 122.820 0.230 0.000 2.531 9 A HA 0.131 4.451 4.320 -0.000 0.000 0.236 9 A C 0.317 177.927 177.584 0.044 0.000 1.062 9 A CA -0.473 51.558 52.037 -0.009 0.000 0.760 9 A CB 0.142 19.122 19.000 -0.035 0.000 0.995 9 A HN 0.696 nan 8.150 nan 0.000 0.501 10 L N 2.373 123.603 121.223 0.012 0.000 2.601 10 L HA 0.053 4.393 4.340 -0.000 0.000 0.277 10 L C 0.034 177.001 176.870 0.161 0.000 1.219 10 L CA 1.114 56.028 54.840 0.123 0.000 0.915 10 L CB -0.289 41.881 42.059 0.185 0.000 1.160 10 L HN 0.726 nan 8.230 nan 0.000 0.494 11 E N 4.974 125.245 120.200 0.119 0.000 2.232 11 E HA 0.194 4.544 4.350 -0.000 0.000 0.264 11 E C 0.527 177.070 176.600 -0.094 0.000 0.973 11 E CA -0.757 55.696 56.400 0.088 0.000 0.849 11 E CB 1.220 30.955 29.700 0.058 0.000 1.198 11 E HN 0.494 nan 8.360 nan 0.000 0.407 12 R N 1.191 121.558 120.500 -0.221 0.000 2.119 12 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 12 R C 1.805 177.949 176.300 -0.260 0.000 1.146 12 R CA 2.010 57.779 56.100 -0.552 0.000 0.962 12 R CB -0.651 29.474 30.300 -0.292 0.000 0.863 12 R HN 0.675 nan 8.270 nan 0.000 0.442 13 G N -0.053 108.689 108.800 -0.096 0.000 2.498 13 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 13 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 13 G C 0.695 175.605 174.900 0.017 0.000 1.119 13 G CA 0.757 45.843 45.100 -0.023 0.000 0.766 13 G HN 0.376 nan 8.290 nan 0.000 0.552 14 D N 0.176 120.585 120.400 0.015 0.000 2.349 14 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 14 D C 2.455 178.834 176.300 0.132 0.000 1.016 14 D CA -0.031 54.042 54.000 0.122 0.000 0.870 14 D CB 0.197 41.092 40.800 0.159 0.000 0.917 14 D HN 0.310 nan 8.370 nan 0.000 0.524 15 L N 0.349 121.569 121.223 -0.006 0.000 2.191 15 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 15 L C 2.537 179.557 176.870 0.251 0.000 1.103 15 L CA 0.736 55.540 54.840 -0.059 0.000 0.769 15 L CB -0.199 41.617 42.059 -0.404 0.000 0.908 15 L HN -0.056 nan 8.230 nan 0.000 0.438 16 R N 0.039 120.765 120.500 0.375 0.000 2.062 16 R HA -0.203 4.137 4.340 -0.000 0.000 0.229 16 R C 2.360 178.834 176.300 0.290 0.000 1.128 16 R CA 1.335 57.628 56.100 0.322 0.000 0.960 16 R CB -0.419 29.903 30.300 0.037 0.000 0.855 16 R HN 0.159 nan 8.270 nan 0.000 0.432 17 F N 1.383 121.397 119.950 0.106 0.000 2.087 17 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 17 F C 1.779 177.653 175.800 0.125 0.000 1.100 17 F CA 1.635 59.693 58.000 0.096 0.000 1.226 17 F CB -0.549 38.494 39.000 0.071 0.000 0.983 17 F HN 0.041 nan 8.300 nan 0.000 0.479 18 I N -0.553 119.987 120.570 -0.050 0.000 2.127 18 I HA -0.389 3.781 4.170 -0.000 0.000 0.241 18 I C 2.732 178.851 176.117 0.004 0.000 1.075 18 I CA 1.917 63.137 61.300 -0.134 0.000 1.334 18 I CB -0.823 37.177 38.000 0.000 0.000 1.040 18 I HN 0.278 nan 8.210 nan 0.000 0.405 19 H N 1.360 120.462 119.070 0.054 0.000 2.352 19 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 19 H C 1.867 177.240 175.328 0.075 0.000 1.097 19 H CA 1.892 58.018 56.048 0.130 0.000 1.311 19 H CB 0.092 30.012 29.762 0.264 0.000 1.377 19 H HN 0.352 nan 8.280 nan 0.000 0.504 20 N N 0.769 119.534 118.700 0.109 0.000 2.223 20 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 20 N C 2.225 177.716 175.510 -0.031 0.000 1.016 20 N CA 0.466 53.545 53.050 0.048 0.000 0.863 20 N CB -0.385 38.182 38.487 0.133 0.000 0.983 20 N HN 0.398 nan 8.380 nan 0.000 0.429 21 L N 0.637 121.795 121.223 -0.109 0.000 2.201 21 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 21 L C 1.129 177.936 176.870 -0.104 0.000 1.105 21 L CA 0.747 55.505 54.840 -0.137 0.000 0.775 21 L CB -0.261 41.630 42.059 -0.281 0.000 0.913 21 L HN 0.145 nan 8.230 nan 0.000 0.440 22 N N -0.392 118.234 118.700 -0.122 0.000 2.446 22 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 22 N C 1.250 176.669 175.510 -0.152 0.000 1.054 22 N CA 0.324 53.288 53.050 -0.144 0.000 0.905 22 N CB -0.307 38.067 38.487 -0.188 0.000 0.973 22 N HN 0.391 nan 8.380 nan 0.000 0.448 23 N N 1.256 119.869 118.700 -0.145 0.000 2.004 23 N HA -0.096 4.644 4.740 -0.000 0.000 0.196 23 N C 0.117 175.586 175.510 -0.069 0.000 1.080 23 N CA 1.008 53.997 53.050 -0.102 0.000 0.881 23 N CB -0.117 38.339 38.487 -0.053 0.000 1.073 23 N HN 0.194 nan 8.380 nan 0.000 0.439 24 N N 1.055 119.729 118.700 -0.044 0.000 2.920 24 N HA 0.091 4.831 4.740 -0.000 0.000 0.310 24 N C -0.771 174.721 175.510 -0.031 0.000 1.384 24 N CA 0.159 53.190 53.050 -0.032 0.000 1.083 24 N CB 0.352 38.829 38.487 -0.017 0.000 1.389 24 N HN 0.386 nan 8.380 nan 0.000 0.521 25 R N -0.166 120.308 120.500 -0.044 0.000 2.568 25 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 25 R C -0.271 175.994 176.300 -0.059 0.000 1.412 25 R CA -0.590 55.483 56.100 -0.044 0.000 1.492 25 R CB -1.028 29.249 30.300 -0.038 0.000 1.441 25 R HN -0.011 nan 8.270 nan 0.000 0.768 26 N N 2.813 121.477 118.700 -0.058 0.000 3.105 26 N HA -0.033 4.707 4.740 -0.000 0.000 0.309 26 N C 0.088 175.557 175.510 -0.069 0.000 1.291 26 N CA 0.127 53.134 53.050 -0.071 0.000 1.153 26 N CB 0.164 38.613 38.487 -0.064 0.000 1.447 26 N HN 0.374 nan 8.380 nan 0.000 0.555 30 Y N 0.374 120.638 120.300 -0.060 0.000 2.524 30 Y HA 0.676 5.226 4.550 0.000 0.000 0.347 30 Y C -0.972 175.220 175.900 0.486 0.000 1.005 30 Y CA -0.643 57.572 58.100 0.191 0.000 1.025 30 Y CB 1.654 40.141 38.460 0.045 0.000 1.275 30 Y HN 0.725 nan 8.280 nan 0.000 0.460 31 W N 4.971 126.504 121.300 0.389 0.000 2.756 31 W HA 0.307 4.967 4.660 0.000 0.000 0.333 31 W C -1.289 175.333 176.519 0.173 0.000 1.025 31 W CA -1.378 56.112 57.345 0.242 0.000 1.246 31 W CB 1.079 30.643 29.460 0.174 0.000 1.358 31 W HN 0.632 nan 8.180 nan 0.000 0.444 32 F N 4.391 124.060 119.950 -0.468 0.000 2.861 32 F HA -0.312 4.215 4.527 -0.000 0.000 0.230 32 F C 1.102 176.790 175.800 -0.187 0.000 1.020 32 F CA 2.095 59.817 58.000 -0.464 0.000 0.852 32 F CB -1.491 36.961 39.000 -0.913 0.000 0.724 32 F HN 0.625 nan 8.300 nan 0.000 0.843 33 E N -2.697 117.534 120.200 0.051 0.000 3.170 33 E HA -0.281 4.069 4.350 -0.000 0.000 0.284 33 E C 0.168 176.955 176.600 0.312 0.000 0.967 33 E CA 1.115 57.597 56.400 0.137 0.000 0.919 33 E CB -0.754 28.970 29.700 0.040 0.000 1.469 33 E HN 0.714 nan 8.360 nan 0.000 0.444 34 E N 0.988 121.389 120.200 0.335 0.000 2.175 34 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 34 E C -2.345 174.433 176.600 0.298 0.000 0.969 34 E CA -1.968 54.622 56.400 0.317 0.000 0.796 34 E CB 1.510 31.395 29.700 0.307 0.000 1.104 34 E HN -0.025 nan 8.360 nan 0.000 0.395 35 P HA 0.189 nan 4.420 nan 0.000 0.286 35 P C -1.333 175.963 177.300 -0.007 0.000 1.261 35 P CA -0.236 62.722 63.100 -0.237 0.000 0.821 35 P CB 0.468 31.970 31.700 -0.330 0.000 1.013 36 Y N -0.975 119.227 120.300 -0.163 0.000 2.689 36 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 36 Y C 0.291 176.149 175.900 -0.070 0.000 1.190 36 Y CA -0.837 57.218 58.100 -0.075 0.000 1.063 36 Y CB 1.030 39.471 38.460 -0.032 0.000 1.294 36 Y HN 0.338 nan 8.280 nan 0.000 0.466 37 E N 0.354 120.633 120.200 0.130 0.000 3.454 37 E HA 0.137 4.487 4.350 -0.000 0.000 0.208 37 E C -0.297 176.521 176.600 0.363 0.000 1.153 37 E CA 0.397 56.849 56.400 0.085 0.000 1.553 37 E CB 0.657 30.367 29.700 0.016 0.000 1.423 37 E HN 0.656 nan 8.360 nan 0.000 0.662 38 S N -0.033 115.840 115.700 0.289 0.000 2.610 38 S HA 0.149 4.619 4.470 -0.000 0.000 0.273 38 S C 0.706 175.340 174.600 0.058 0.000 1.274 38 S CA -0.685 57.658 58.200 0.239 0.000 1.023 38 S CB 0.983 64.246 63.200 0.105 0.000 0.962 38 S HN 0.277 nan 8.310 nan 0.000 0.523 39 F N 1.474 121.132 119.950 -0.487 0.000 2.225 39 F HA -0.184 4.343 4.527 -0.000 0.000 0.302 39 F C 1.832 177.449 175.800 -0.306 0.000 1.068 39 F CA 2.207 59.840 58.000 -0.611 0.000 1.327 39 F CB -0.283 38.346 39.000 -0.618 0.000 1.043 39 F HN 0.858 nan 8.300 nan 0.000 0.506 40 D N -0.266 120.065 120.400 -0.115 0.000 2.123 40 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 40 D C 2.021 178.188 176.300 -0.221 0.000 0.976 40 D CA 1.524 55.441 54.000 -0.138 0.000 0.831 40 D CB -0.091 40.691 40.800 -0.031 0.000 0.974 40 D HN 0.440 nan 8.370 nan 0.000 0.469 41 E N -0.410 119.700 120.200 -0.151 0.000 2.085 41 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 41 E C 2.032 178.444 176.600 -0.314 0.000 0.994 41 E CA 0.708 57.035 56.400 -0.122 0.000 0.801 41 E CB -0.141 29.584 29.700 0.042 0.000 0.743 41 E HN 0.265 nan 8.360 nan 0.000 0.453 42 L N 1.493 122.368 121.223 -0.580 0.000 2.017 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 42 L C 2.197 178.575 176.870 -0.820 0.000 1.073 42 L CA 1.952 56.182 54.840 -1.016 0.000 0.745 42 L CB -0.338 41.020 42.059 -1.167 0.000 0.894 42 L HN 0.054 nan 8.230 nan 0.000 0.432 43 E N -0.940 118.814 120.200 -0.743 0.000 2.110 43 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 43 E C 2.008 178.444 176.600 -0.275 0.000 0.988 43 E CA 1.095 57.165 56.400 -0.549 0.000 0.804 43 E CB 0.011 29.381 29.700 -0.551 0.000 0.745 43 E HN 0.516 nan 8.360 nan 0.000 0.458 44 E N 0.313 120.372 120.200 -0.234 0.000 2.051 44 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 44 E C 2.143 178.687 176.600 -0.094 0.000 0.991 44 E CA 0.606 56.930 56.400 -0.127 0.000 0.799 44 E CB -0.191 29.453 29.700 -0.092 0.000 0.748 44 E HN 0.236 nan 8.360 nan 0.000 0.449 45 L N 0.463 121.610 121.223 -0.127 0.000 2.012 45 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 45 L C 2.397 179.335 176.870 0.113 0.000 1.073 45 L CA 1.594 56.454 54.840 0.032 0.000 0.748 45 L CB -1.375 40.669 42.059 -0.025 0.000 0.891 45 L HN 0.226 nan 8.230 nan 0.000 0.431 46 Y N 0.824 120.919 120.300 -0.342 0.000 2.114 46 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 46 Y C 2.390 178.273 175.900 -0.027 0.000 1.165 46 Y CA 2.121 60.141 58.100 -0.134 0.000 1.148 46 Y CB -0.244 37.974 38.460 -0.404 0.000 0.972 46 Y HN 0.351 nan 8.280 nan 0.000 0.504 47 N N 0.555 119.208 118.700 -0.079 0.000 2.244 47 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 47 N C 1.807 177.185 175.510 -0.220 0.000 1.016 47 N CA 1.425 54.374 53.050 -0.169 0.000 0.866 47 N CB -0.398 38.054 38.487 -0.058 0.000 0.980 47 N HN 0.463 nan 8.380 nan 0.000 0.430 48 K N 0.457 120.751 120.400 -0.176 0.000 2.057 48 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 48 K C 0.823 177.141 176.600 -0.471 0.000 1.050 48 K CA 1.085 57.201 56.287 -0.284 0.000 0.935 48 K CB 0.072 32.411 32.500 -0.267 0.000 0.715 48 K HN 0.316 nan 8.250 nan 0.000 0.439 49 H N -0.025 118.852 119.070 -0.321 0.000 2.505 49 H HA 0.084 4.640 4.556 -0.000 0.000 0.286 49 H C 1.563 176.529 175.328 -0.602 0.000 1.072 49 H CA -0.046 55.634 56.048 -0.612 0.000 1.141 49 H CB 0.382 29.422 29.762 -1.203 0.000 1.550 49 H HN 0.242 nan 8.280 nan 0.000 0.547 50 I N 0.583 120.862 120.570 -0.485 0.000 2.315 50 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 50 I C 0.997 176.813 176.117 -0.502 0.000 1.125 50 I CA 1.773 62.694 61.300 -0.631 0.000 1.392 50 I CB 0.082 37.588 38.000 -0.823 0.000 1.065 50 I HN 0.321 nan 8.210 nan 0.000 0.424 51 H N -1.359 117.610 119.070 -0.170 0.000 2.594 51 H HA 0.136 4.692 4.556 0.000 0.000 0.279 51 H C -0.008 175.283 175.328 -0.062 0.000 1.042 51 H CA -0.459 55.535 56.048 -0.090 0.000 1.177 51 H CB 0.106 29.822 29.762 -0.077 0.000 1.524 51 H HN 0.150 nan 8.280 nan 0.000 0.537 52 D N 0.703 121.074 120.400 -0.048 0.000 2.417 52 D HA -0.030 4.610 4.640 -0.000 0.000 0.250 52 D C 0.509 176.939 176.300 0.216 0.000 1.166 52 D CA 0.218 54.221 54.000 0.006 0.000 0.881 52 D CB 0.653 41.293 40.800 -0.267 0.000 1.164 52 D HN 0.296 nan 8.370 nan 0.000 0.467 53 N N 2.603 121.437 118.700 0.224 0.000 2.280 53 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 53 N C 1.009 176.692 175.510 0.290 0.000 1.109 53 N CA -0.012 53.185 53.050 0.246 0.000 0.855 53 N CB 0.605 39.198 38.487 0.177 0.000 0.974 53 N HN 0.434 nan 8.380 nan 0.000 0.482 54 A N 0.837 123.839 122.820 0.302 0.000 2.121 54 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 54 A C 0.670 178.236 177.584 -0.031 0.000 1.154 54 A CA 1.019 53.163 52.037 0.178 0.000 0.679 54 A CB 0.150 19.270 19.000 0.200 0.000 0.795 54 A HN 0.242 nan 8.150 nan 0.000 0.458 55 E N -2.014 118.111 120.200 -0.125 0.000 2.408 55 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 55 E C -1.095 175.350 176.600 -0.257 0.000 0.935 55 E CA -1.054 55.084 56.400 -0.438 0.000 0.775 55 E CB 1.585 30.587 29.700 -1.162 0.000 1.277 55 E HN 0.156 nan 8.360 nan 0.000 0.455 56 R N 1.422 121.763 120.500 -0.266 0.000 2.515 56 R HA 0.388 4.728 4.340 -0.000 0.000 0.278 56 R C -1.796 174.290 176.300 -0.357 0.000 1.107 56 R CA -0.364 55.584 56.100 -0.252 0.000 0.945 56 R CB 1.252 31.483 30.300 -0.116 0.000 1.219 56 R HN 0.529 nan 8.270 nan 0.000 0.434 57 R N 3.622 123.855 120.500 -0.444 0.000 2.670 57 R HA 0.582 4.922 4.340 -0.000 0.000 0.289 57 R C -1.021 174.981 176.300 -0.495 0.000 0.965 57 R CA -0.687 55.227 56.100 -0.311 0.000 0.899 57 R CB 1.723 31.942 30.300 -0.135 0.000 1.173 57 R HN 0.379 nan 8.270 nan 0.000 0.456 58 F N 1.268 121.206 119.950 -0.021 0.000 2.540 58 F HA 0.379 4.906 4.527 -0.000 0.000 0.317 58 F C 0.147 175.978 175.800 0.053 0.000 1.104 58 F CA -1.053 56.941 58.000 -0.010 0.000 0.913 58 F CB 1.994 40.952 39.000 -0.070 0.000 1.170 58 F HN 0.153 nan 8.300 nan 0.000 0.450 59 V N 0.766 120.838 119.914 0.263 0.000 2.539 59 V HA 0.786 4.906 4.120 -0.000 0.000 0.292 59 V C -0.611 175.581 176.094 0.163 0.000 1.045 59 V CA -0.874 61.574 62.300 0.247 0.000 0.945 59 V CB 1.290 33.266 31.823 0.256 0.000 0.993 59 V HN 0.487 nan 8.190 nan 0.000 0.464 60 V N 4.133 124.125 119.914 0.130 0.000 2.394 60 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 60 V C -0.002 176.042 176.094 -0.083 0.000 1.031 60 V CA -0.290 62.020 62.300 0.017 0.000 0.881 60 V CB 0.765 32.597 31.823 0.015 0.000 0.982 60 V HN 1.084 nan 8.190 nan 0.000 0.451 61 E N 2.344 122.471 120.200 -0.121 0.000 2.343 61 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 61 E C -1.323 175.158 176.600 -0.198 0.000 0.895 61 E CA -0.918 55.381 56.400 -0.168 0.000 0.767 61 E CB 2.212 31.839 29.700 -0.123 0.000 1.248 61 E HN 0.860 nan 8.360 nan 0.000 0.440 62 D N 0.372 120.644 120.400 -0.213 0.000 2.466 62 D HA 0.282 4.922 4.640 -0.000 0.000 0.262 62 D C 0.777 177.010 176.300 -0.111 0.000 1.177 62 D CA -0.462 53.428 54.000 -0.184 0.000 1.035 62 D CB 0.510 41.202 40.800 -0.181 0.000 1.105 62 D HN 0.398 nan 8.370 nan 0.000 0.551 63 A N -0.480 122.292 122.820 -0.080 0.000 1.940 63 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 63 A C 1.849 179.408 177.584 -0.042 0.000 1.176 63 A CA 1.566 53.572 52.037 -0.051 0.000 0.631 63 A CB -0.869 18.112 19.000 -0.033 0.000 0.814 63 A HN 0.529 nan 8.150 nan 0.000 0.446 64 Q N -1.511 118.265 119.800 -0.040 0.000 2.373 64 Q HA 0.198 4.538 4.340 -0.000 0.000 0.206 64 Q C 0.135 176.108 176.000 -0.044 0.000 0.942 64 Q CA 0.537 56.321 55.803 -0.031 0.000 0.953 64 Q CB 0.159 28.887 28.738 -0.016 0.000 1.022 64 Q HN 0.472 nan 8.270 nan 0.000 0.502 65 K N -0.799 119.563 120.400 -0.064 0.000 3.281 65 K HA -0.191 4.129 4.320 -0.000 0.000 0.295 65 K C -1.187 175.350 176.600 -0.105 0.000 1.233 65 K CA 0.426 56.666 56.287 -0.078 0.000 0.866 65 K CB -2.346 30.120 32.500 -0.057 0.000 1.265 65 K HN 0.459 nan 8.250 nan 0.000 0.482 66 N N 0.086 118.720 118.700 -0.110 0.000 2.479 66 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 66 N C -0.284 175.091 175.510 -0.226 0.000 1.232 66 N CA -0.137 52.837 53.050 -0.127 0.000 0.920 66 N CB 0.444 38.888 38.487 -0.073 0.000 1.105 66 N HN 0.083 nan 8.380 nan 0.000 0.444 67 L N 3.256 124.303 121.223 -0.294 0.000 2.283 67 L HA 0.173 4.513 4.340 -0.000 0.000 0.287 67 L C 0.823 177.499 176.870 -0.322 0.000 1.073 67 L CA -0.244 54.275 54.840 -0.534 0.000 0.822 67 L CB 0.415 41.757 42.059 -1.196 0.000 1.186 67 L HN 0.626 nan 8.230 nan 0.000 0.436 68 I N 1.455 121.883 120.570 -0.237 0.000 2.628 68 I HA 0.297 4.467 4.170 -0.000 0.000 0.255 68 I C 1.188 177.416 176.117 0.185 0.000 1.119 68 I CA 0.743 61.934 61.300 -0.182 0.000 1.448 68 I CB -0.483 37.316 38.000 -0.335 0.000 1.133 68 I HN 0.724 nan 8.210 nan 0.000 0.438 69 G N 0.672 109.645 108.800 0.289 0.000 2.356 69 G HA2 0.413 4.373 3.960 -0.000 0.000 0.281 69 G HA3 0.413 4.373 3.960 -0.000 0.000 0.281 69 G C -2.186 172.922 174.900 0.347 0.000 1.246 69 G CA -0.416 44.923 45.100 0.397 0.000 0.889 69 G HN -0.016 nan 8.290 nan 0.000 0.486 70 L N 0.129 121.468 121.223 0.194 0.000 2.464 70 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 70 L C -0.936 175.984 176.870 0.085 0.000 0.965 70 L CA -0.697 54.229 54.840 0.144 0.000 0.833 70 L CB 2.178 44.266 42.059 0.049 0.000 1.296 70 L HN 0.526 nan 8.230 nan 0.000 0.405 71 V N 4.438 124.430 119.914 0.130 0.000 2.407 71 V HA 0.470 4.590 4.120 -0.000 0.000 0.278 71 V C -0.254 175.879 176.094 0.064 0.000 1.037 71 V CA -0.439 61.931 62.300 0.117 0.000 0.900 71 V CB 1.384 33.361 31.823 0.257 0.000 0.983 71 V HN 0.777 nan 8.190 nan 0.000 0.459 72 E N 4.945 125.084 120.200 -0.103 0.000 2.187 72 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 72 E C -1.511 175.022 176.600 -0.111 0.000 0.896 72 E CA -0.959 55.357 56.400 -0.141 0.000 0.766 72 E CB 2.308 31.875 29.700 -0.222 0.000 1.142 72 E HN 0.262 nan 8.360 nan 0.000 0.408 73 L N 4.606 125.786 121.223 -0.070 0.000 2.294 73 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 73 L C -0.161 176.600 176.870 -0.182 0.000 1.015 73 L CA -0.395 54.407 54.840 -0.063 0.000 0.831 73 L CB 0.536 42.620 42.059 0.043 0.000 1.217 73 L HN 0.533 nan 8.230 nan 0.000 0.420 74 I N -0.815 119.629 120.570 -0.210 0.000 3.170 74 I HA 0.603 4.773 4.170 -0.000 0.000 0.312 74 I C 0.140 176.153 176.117 -0.173 0.000 1.085 74 I CA -0.798 60.352 61.300 -0.251 0.000 0.999 74 I CB 1.645 39.473 38.000 -0.286 0.000 1.233 74 I HN 0.446 nan 8.210 nan 0.000 0.467 75 E N 0.913 121.033 120.200 -0.133 0.000 2.722 75 E HA -0.198 4.152 4.350 -0.000 0.000 0.265 75 E C -0.302 176.280 176.600 -0.030 0.000 1.081 75 E CA 0.628 57.007 56.400 -0.035 0.000 0.781 75 E CB -1.556 28.175 29.700 0.052 0.000 1.372 75 E HN 0.593 nan 8.360 nan 0.000 0.423 76 I N 1.509 122.030 120.570 -0.082 0.000 2.668 76 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 76 I C 1.040 177.089 176.117 -0.114 0.000 1.168 76 I CA 0.626 61.840 61.300 -0.144 0.000 1.424 76 I CB 0.118 38.015 38.000 -0.170 0.000 1.377 76 I HN 0.002 nan 8.210 nan 0.000 0.560 77 N N 6.151 124.756 118.700 -0.159 0.000 2.410 77 N HA 0.185 4.925 4.740 -0.000 0.000 0.287 77 N C -0.533 174.894 175.510 -0.138 0.000 1.044 77 N CA -0.451 52.566 53.050 -0.054 0.000 0.881 77 N CB 1.255 39.781 38.487 0.066 0.000 1.405 77 N HN 0.390 nan 8.380 nan 0.000 0.490 78 Y N 2.737 123.049 120.300 0.019 0.000 2.457 78 Y HA 0.285 4.835 4.550 -0.000 0.000 0.263 78 Y C 1.684 177.567 175.900 -0.028 0.000 1.164 78 Y CA -0.114 57.993 58.100 0.012 0.000 1.274 78 Y CB 0.503 38.971 38.460 0.013 0.000 1.097 78 Y HN 0.541 nan 8.280 nan 0.000 0.523 79 I N -1.051 119.523 120.570 0.007 0.000 2.364 79 I HA -0.164 4.006 4.170 -0.000 0.000 0.241 79 I C 1.620 177.648 176.117 -0.150 0.000 1.082 79 I CA 1.487 62.700 61.300 -0.144 0.000 1.401 79 I CB -1.046 36.741 38.000 -0.356 0.000 1.126 79 I HN 0.278 nan 8.210 nan 0.000 0.429 80 H N 0.803 119.903 119.070 0.050 0.000 2.502 80 H HA 0.152 4.708 4.556 -0.000 0.000 0.283 80 H C 0.139 175.504 175.328 0.060 0.000 1.015 80 H CA 0.002 56.074 56.048 0.040 0.000 1.298 80 H CB 0.222 30.010 29.762 0.043 0.000 1.411 80 H HN 0.121 nan 8.280 nan 0.000 0.556 81 R N 0.897 121.471 120.500 0.123 0.000 3.322 81 R HA -0.126 4.214 4.340 -0.000 0.000 0.266 81 R C -0.919 175.462 176.300 0.136 0.000 1.072 81 R CA 0.449 56.603 56.100 0.089 0.000 0.715 81 R CB -1.944 28.445 30.300 0.148 0.000 1.199 81 R HN 0.413 nan 8.270 nan 0.000 0.421 82 S N -1.082 114.679 115.700 0.102 0.000 2.599 82 S HA 0.955 5.425 4.470 -0.000 0.000 0.287 82 S C -0.488 174.129 174.600 0.028 0.000 1.105 82 S CA -0.238 58.050 58.200 0.146 0.000 0.899 82 S CB 3.100 66.477 63.200 0.295 0.000 1.100 82 S HN 0.582 nan 8.310 nan 0.000 0.482 83 A N 0.666 123.449 122.820 -0.061 0.000 2.587 83 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 83 A C -1.088 176.111 177.584 -0.640 0.000 1.087 83 A CA -0.749 51.151 52.037 -0.228 0.000 0.692 83 A CB 1.415 20.302 19.000 -0.189 0.000 1.291 83 A HN 0.950 nan 8.150 nan 0.000 0.407 84 E N 0.524 120.327 120.200 -0.662 0.000 2.227 84 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 84 E C -1.457 174.984 176.600 -0.266 0.000 1.015 84 E CA -0.372 55.591 56.400 -0.728 0.000 0.823 84 E CB 0.745 30.221 29.700 -0.373 0.000 1.081 84 E HN 0.519 nan 8.360 nan 0.000 0.396 85 F N 3.626 123.382 119.950 -0.323 0.000 2.436 85 F HA 0.377 4.905 4.527 0.000 0.000 0.340 85 F C -0.768 174.938 175.800 -0.156 0.000 1.113 85 F CA -0.357 57.529 58.000 -0.189 0.000 1.022 85 F CB 1.298 40.221 39.000 -0.129 0.000 1.128 85 F HN 0.443 nan 8.300 nan 0.000 0.466 86 Q N 6.182 125.412 119.800 -0.950 0.000 2.372 86 Q HA 0.587 4.927 4.340 -0.000 0.000 0.273 86 Q C -1.569 173.825 176.000 -1.011 0.000 1.078 86 Q CA -0.947 54.356 55.803 -0.833 0.000 0.806 86 Q CB 3.200 31.704 28.738 -0.389 0.000 1.332 86 Q HN 0.824 nan 8.270 nan 0.000 0.435 87 I N 2.897 123.073 120.570 -0.657 0.000 2.533 87 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 87 I C -1.738 174.325 176.117 -0.090 0.000 1.056 87 I CA -0.945 60.180 61.300 -0.292 0.000 1.057 87 I CB 1.209 39.186 38.000 -0.038 0.000 1.240 87 I HN 0.645 nan 8.210 nan 0.000 0.423 88 I N 7.989 128.541 120.570 -0.029 0.000 2.447 88 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 88 I C -0.679 175.489 176.117 0.086 0.000 1.023 88 I CA -0.493 60.814 61.300 0.013 0.000 1.083 88 I CB 1.946 39.928 38.000 -0.029 0.000 1.245 88 I HN 0.386 nan 8.210 nan 0.000 0.434 89 I N 4.937 125.578 120.570 0.119 0.000 2.377 89 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 89 I C 0.689 176.925 176.117 0.198 0.000 0.987 89 I CA -0.678 60.738 61.300 0.193 0.000 1.185 89 I CB 1.842 39.969 38.000 0.212 0.000 1.341 89 I HN 0.665 nan 8.210 nan 0.000 0.455 90 A N 8.510 131.504 122.820 0.290 0.000 2.511 90 A HA 0.230 4.550 4.320 -0.000 0.000 0.242 90 A C -1.477 176.215 177.584 0.180 0.000 1.069 90 A CA -0.880 51.320 52.037 0.272 0.000 0.763 90 A CB -0.291 18.962 19.000 0.421 0.000 1.001 90 A HN 0.570 nan 8.150 nan 0.000 0.498 91 P HA -0.301 nan 4.420 nan 0.000 0.218 91 P C 1.250 178.536 177.300 -0.023 0.000 1.165 91 P CA 2.042 65.160 63.100 0.031 0.000 0.922 91 P CB -0.066 31.642 31.700 0.014 0.000 0.794 92 E N -1.032 119.101 120.200 -0.111 0.000 2.396 92 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 92 E C 0.820 177.149 176.600 -0.452 0.000 1.023 92 E CA 1.382 57.600 56.400 -0.304 0.000 0.857 92 E CB -1.044 28.424 29.700 -0.387 0.000 0.775 92 E HN 0.513 nan 8.360 nan 0.000 0.525 93 H N 0.317 119.447 119.070 0.101 0.000 3.078 93 H HA 0.245 4.801 4.556 0.000 0.000 0.263 93 H C 0.160 175.517 175.328 0.049 0.000 1.177 93 H CA -0.316 55.812 56.048 0.133 0.000 1.128 93 H CB 0.558 30.503 29.762 0.305 0.000 1.623 93 H HN 0.200 nan 8.280 nan 0.000 0.592 94 Q N 0.412 120.267 119.800 0.092 0.000 2.394 94 Q HA 0.292 4.632 4.340 -0.000 0.000 0.248 94 Q C 0.838 176.805 176.000 -0.056 0.000 0.992 94 Q CA 0.489 56.308 55.803 0.027 0.000 0.888 94 Q CB 0.985 29.739 28.738 0.027 0.000 1.257 94 Q HN 0.474 nan 8.270 nan 0.000 0.462 95 G N 1.259 110.008 108.800 -0.086 0.000 2.176 95 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 95 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 95 G C 0.352 175.139 174.900 -0.188 0.000 1.024 95 G CA 0.531 45.564 45.100 -0.110 0.000 0.755 95 G HN 0.610 nan 8.290 nan 0.000 0.507 96 K N -0.683 119.506 120.400 -0.353 0.000 2.402 96 K HA 0.429 4.749 4.320 -0.000 0.000 0.204 96 K C 1.722 177.958 176.600 -0.607 0.000 1.056 96 K CA 0.256 56.200 56.287 -0.571 0.000 1.069 96 K CB 0.762 32.666 32.500 -0.994 0.000 0.888 96 K HN 1.238 nan 8.250 nan 0.000 0.546 97 G N 1.214 109.797 108.800 -0.362 0.000 2.143 97 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 97 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 97 G C 0.583 175.486 174.900 0.006 0.000 0.981 97 G CA 0.034 45.046 45.100 -0.146 0.000 0.665 97 G HN 0.364 nan 8.290 nan 0.000 0.528 98 F N 0.726 120.698 119.950 0.038 0.000 2.259 98 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 98 F C 3.028 178.859 175.800 0.052 0.000 1.088 98 F CA 0.828 58.853 58.000 0.042 0.000 1.358 98 F CB -0.286 38.740 39.000 0.044 0.000 1.040 98 F HN 0.328 nan 8.300 nan 0.000 0.505 99 A N 0.995 123.947 122.820 0.219 0.000 1.869 99 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 99 A C 2.193 179.865 177.584 0.147 0.000 1.203 99 A CA 2.159 54.296 52.037 0.166 0.000 0.638 99 A CB -1.054 17.994 19.000 0.080 0.000 0.831 99 A HN 0.344 nan 8.150 nan 0.000 0.450 100 R N -1.054 119.506 120.500 0.101 0.000 2.119 100 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 100 R C 2.167 178.535 176.300 0.114 0.000 1.146 100 R CA 2.248 58.404 56.100 0.092 0.000 0.962 100 R CB -0.635 29.704 30.300 0.066 0.000 0.863 100 R HN 0.577 nan 8.270 nan 0.000 0.442 101 T N 1.250 115.881 114.554 0.128 0.000 2.777 101 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 101 T C 1.798 176.554 174.700 0.094 0.000 1.040 101 T CA 1.366 63.531 62.100 0.108 0.000 1.141 101 T CB -0.101 68.837 68.868 0.117 0.000 0.868 101 T HN 0.194 nan 8.240 nan 0.000 0.444 102 L N 0.222 121.519 121.223 0.123 0.000 2.093 102 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 102 L C 2.450 179.407 176.870 0.145 0.000 1.085 102 L CA 1.011 55.929 54.840 0.130 0.000 0.755 102 L CB -0.682 41.483 42.059 0.177 0.000 0.904 102 L HN 0.233 nan 8.230 nan 0.000 0.435 103 I N 0.201 120.863 120.570 0.154 0.000 2.179 103 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 103 I C 2.278 178.358 176.117 -0.061 0.000 1.088 103 I CA 1.222 62.540 61.300 0.030 0.000 1.357 103 I CB -0.423 37.656 38.000 0.131 0.000 1.051 103 I HN 0.351 nan 8.210 nan 0.000 0.409 104 N N 0.803 119.527 118.700 0.040 0.000 2.120 104 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 104 N C 1.883 177.412 175.510 0.033 0.000 1.024 104 N CA 1.053 54.147 53.050 0.072 0.000 0.852 104 N CB -0.361 38.216 38.487 0.151 0.000 1.003 104 N HN 0.294 nan 8.380 nan 0.000 0.424 105 R N 1.009 121.518 120.500 0.016 0.000 2.091 105 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 105 R C 2.055 178.315 176.300 -0.067 0.000 1.136 105 R CA 1.240 57.325 56.100 -0.024 0.000 0.959 105 R CB -0.806 29.459 30.300 -0.060 0.000 0.856 105 R HN 0.242 nan 8.270 nan 0.000 0.437 106 A N 1.062 123.839 122.820 -0.073 0.000 1.930 106 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 106 A C 2.187 179.647 177.584 -0.206 0.000 1.175 106 A CA 0.882 52.880 52.037 -0.065 0.000 0.627 106 A CB -0.315 18.727 19.000 0.070 0.000 0.815 106 A HN 0.079 nan 8.150 nan 0.000 0.443 107 L N 0.375 121.374 121.223 -0.373 0.000 2.017 107 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 107 L C 1.990 178.583 176.870 -0.461 0.000 1.073 107 L CA 1.895 56.343 54.840 -0.653 0.000 0.745 107 L CB -1.047 40.465 42.059 -0.913 0.000 0.894 107 L HN 0.383 nan 8.230 nan 0.000 0.432 108 D N -1.617 118.697 120.400 -0.144 0.000 2.116 108 D HA -0.297 4.343 4.640 -0.000 0.000 0.193 108 D C 2.087 178.417 176.300 0.050 0.000 0.998 108 D CA 1.594 55.647 54.000 0.089 0.000 0.836 108 D CB -0.113 40.760 40.800 0.122 0.000 0.951 108 D HN 0.350 nan 8.370 nan 0.000 0.449 109 Y N 1.925 122.155 120.300 -0.117 0.000 2.114 109 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 109 Y C 2.623 178.472 175.900 -0.085 0.000 1.143 109 Y CA 1.794 59.843 58.100 -0.084 0.000 1.135 109 Y CB -0.403 37.988 38.460 -0.114 0.000 0.980 109 Y HN -0.135 nan 8.280 nan 0.000 0.499 110 S N -0.203 115.377 115.700 -0.201 0.000 2.382 110 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 110 S C 1.563 175.947 174.600 -0.359 0.000 1.027 110 S CA 1.600 59.553 58.200 -0.411 0.000 0.991 110 S CB -0.495 62.262 63.200 -0.738 0.000 0.823 110 S HN 0.409 nan 8.310 nan 0.000 0.469 111 F N 1.127 121.019 119.950 -0.096 0.000 2.622 111 F HA 0.157 4.684 4.527 0.000 0.000 0.288 111 F C 2.617 178.416 175.800 -0.003 0.000 1.120 111 F CA 0.736 58.711 58.000 -0.041 0.000 1.423 111 F CB -0.908 38.083 39.000 -0.015 0.000 1.127 111 F HN 0.263 nan 8.300 nan 0.000 0.588 112 T N -3.081 111.567 114.554 0.157 0.000 3.015 112 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 112 T C 1.689 176.402 174.700 0.021 0.000 1.057 112 T CA 0.650 62.810 62.100 0.100 0.000 1.066 112 T CB -0.136 68.795 68.868 0.105 0.000 0.959 112 T HN 0.171 nan 8.240 nan 0.000 0.488 113 I N -0.039 120.483 120.570 -0.080 0.000 3.345 113 I HA 0.318 4.488 4.170 -0.000 0.000 0.258 113 I C 1.997 178.007 176.117 -0.177 0.000 1.134 113 I CA 0.043 61.250 61.300 -0.156 0.000 1.457 113 I CB 0.224 38.054 38.000 -0.284 0.000 1.425 113 I HN 0.024 nan 8.210 nan 0.000 0.461 114 L N 0.925 121.972 121.223 -0.294 0.000 2.362 114 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 114 L C 0.619 177.517 176.870 0.047 0.000 1.134 114 L CA 0.530 55.309 54.840 -0.102 0.000 0.807 114 L CB -0.678 41.305 42.059 -0.128 0.000 0.927 114 L HN 0.483 nan 8.230 nan 0.000 0.447 115 N N 0.517 119.246 118.700 0.049 0.000 2.735 115 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 115 N C -0.275 175.333 175.510 0.164 0.000 1.083 115 N CA 0.456 53.579 53.050 0.122 0.000 0.703 115 N CB -1.407 37.145 38.487 0.108 0.000 1.005 115 N HN 0.255 nan 8.380 nan 0.000 0.550 116 L N -0.396 120.920 121.223 0.155 0.000 2.453 116 L HA 0.161 4.501 4.340 -0.000 0.000 0.261 116 L C 1.902 179.000 176.870 0.379 0.000 1.179 116 L CA -0.340 54.606 54.840 0.177 0.000 0.813 116 L CB 0.578 42.644 42.059 0.011 0.000 1.110 116 L HN 0.307 nan 8.230 nan 0.000 0.466 117 H N 0.856 120.063 119.070 0.229 0.000 2.451 117 H HA 0.182 4.738 4.556 -0.000 0.000 0.294 117 H C 0.074 175.571 175.328 0.281 0.000 1.028 117 H CA 0.766 56.935 56.048 0.202 0.000 1.349 117 H CB 0.549 30.386 29.762 0.125 0.000 1.444 117 H HN 0.445 nan 8.280 nan 0.000 0.538 118 K N 0.633 121.208 120.400 0.292 0.000 2.482 118 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 118 K C -1.798 174.972 176.600 0.284 0.000 0.936 118 K CA -0.788 55.661 56.287 0.269 0.000 0.791 118 K CB 1.317 33.978 32.500 0.269 0.000 1.213 118 K HN 0.024 nan 8.250 nan 0.000 0.428 119 I N 5.494 126.236 120.570 0.287 0.000 2.404 119 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 119 I C -0.613 175.694 176.117 0.317 0.000 0.992 119 I CA -0.718 60.649 61.300 0.112 0.000 1.149 119 I CB 0.974 38.920 38.000 -0.091 0.000 1.315 119 I HN 0.632 nan 8.210 nan 0.000 0.446 120 Y N 6.215 126.651 120.300 0.227 0.000 2.602 120 Y HA 0.873 5.423 4.550 -0.000 0.000 0.342 120 Y C -1.012 174.922 175.900 0.057 0.000 1.029 120 Y CA -1.452 56.775 58.100 0.213 0.000 1.080 120 Y CB 1.345 39.862 38.460 0.094 0.000 1.284 120 Y HN 0.378 nan 8.280 nan 0.000 0.485 121 L N -0.901 120.335 121.223 0.021 0.000 2.403 121 L HA 0.750 5.090 4.340 -0.000 0.000 0.253 121 L C -1.740 174.946 176.870 -0.307 0.000 1.045 121 L CA -1.237 53.496 54.840 -0.178 0.000 0.845 121 L CB 1.904 43.738 42.059 -0.375 0.000 1.447 121 L HN 0.768 nan 8.230 nan 0.000 0.411 122 H N -0.444 118.637 119.070 0.019 0.000 2.469 122 H HA 0.823 5.379 4.556 0.000 0.000 0.342 122 H C -0.998 174.336 175.328 0.011 0.000 1.115 122 H CA -0.752 55.326 56.048 0.051 0.000 1.204 122 H CB 2.224 32.107 29.762 0.202 0.000 1.492 122 H HN 0.627 nan 8.280 nan 0.000 0.499 123 V N 2.125 122.100 119.914 0.103 0.000 2.577 123 V HA 0.681 4.801 4.120 -0.000 0.000 0.303 123 V C -0.385 175.768 176.094 0.099 0.000 1.042 123 V CA -0.790 61.572 62.300 0.102 0.000 0.872 123 V CB 1.237 33.124 31.823 0.107 0.000 0.998 123 V HN 1.063 nan 8.190 nan 0.000 0.423 124 A N 5.388 128.279 122.820 0.118 0.000 2.566 124 A HA 0.275 4.595 4.320 -0.000 0.000 0.245 124 A C 1.251 178.859 177.584 0.040 0.000 1.056 124 A CA 0.682 52.768 52.037 0.082 0.000 0.757 124 A CB 0.480 19.532 19.000 0.087 0.000 0.979 124 A HN 1.318 nan 8.150 nan 0.000 0.508 125 V N 2.715 122.619 119.914 -0.016 0.000 2.546 125 V HA -0.214 3.906 4.120 -0.000 0.000 0.254 125 V C 1.921 178.032 176.094 0.030 0.000 1.076 125 V CA 2.381 64.667 62.300 -0.023 0.000 1.087 125 V CB -0.782 30.980 31.823 -0.101 0.000 0.674 125 V HN 0.952 nan 8.190 nan 0.000 0.470 126 E N 0.184 120.402 120.200 0.030 0.000 2.382 126 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 126 E C 0.418 177.040 176.600 0.037 0.000 1.125 126 E CA -0.117 56.303 56.400 0.033 0.000 0.929 126 E CB -0.109 29.605 29.700 0.023 0.000 1.053 126 E HN 0.408 nan 8.360 nan 0.000 0.475 127 N N 0.259 118.989 118.700 0.051 0.000 2.752 127 N HA 0.111 4.851 4.740 -0.000 0.000 0.260 127 N C -2.276 173.279 175.510 0.074 0.000 1.562 127 N CA -1.963 51.120 53.050 0.056 0.000 0.788 127 N CB 0.856 39.383 38.487 0.065 0.000 1.192 127 N HN -0.123 nan 8.380 nan 0.000 0.503 128 P HA -0.068 nan 4.420 nan 0.000 0.223 128 P C 1.317 178.686 177.300 0.114 0.000 1.151 128 P CA 0.631 63.799 63.100 0.114 0.000 0.787 128 P CB 0.629 32.392 31.700 0.105 0.000 0.788 129 K N 0.321 120.744 120.400 0.038 0.000 2.009 129 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 129 K C 2.065 178.676 176.600 0.018 0.000 1.049 129 K CA 1.777 58.066 56.287 0.003 0.000 0.929 129 K CB -0.848 31.638 32.500 -0.024 0.000 0.714 129 K HN 0.055 nan 8.250 nan 0.000 0.440 130 A N 0.883 123.716 122.820 0.022 0.000 1.877 130 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 130 A C 2.433 180.039 177.584 0.037 0.000 1.186 130 A CA 1.816 53.833 52.037 -0.033 0.000 0.620 130 A CB -0.783 18.288 19.000 0.117 0.000 0.822 130 A HN 0.100 nan 8.150 nan 0.000 0.443 131 V N -0.008 120.014 119.914 0.181 0.000 2.252 131 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 131 V C 2.427 178.623 176.094 0.170 0.000 1.056 131 V CA 2.361 64.791 62.300 0.217 0.000 1.022 131 V CB -1.315 30.607 31.823 0.165 0.000 0.641 131 V HN 0.666 nan 8.190 nan 0.000 0.445 132 H N -0.821 118.277 119.070 0.048 0.000 2.265 132 H HA -0.231 4.325 4.556 0.000 0.000 0.293 132 H C 2.342 177.670 175.328 0.000 0.000 1.089 132 H CA 2.473 58.538 56.048 0.027 0.000 1.244 132 H CB -0.242 29.524 29.762 0.007 0.000 1.355 132 H HN 0.327 nan 8.280 nan 0.000 0.485 133 L N 0.826 122.076 121.223 0.044 0.000 2.021 133 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 133 L C 2.170 178.984 176.870 -0.094 0.000 1.074 133 L CA 1.698 56.473 54.840 -0.108 0.000 0.760 133 L CB -0.988 40.889 42.059 -0.303 0.000 0.889 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 Y N 0.184 120.533 120.300 0.080 0.000 2.224 134 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 134 Y C 2.587 178.609 175.900 0.203 0.000 1.146 134 Y CA 1.550 59.709 58.100 0.097 0.000 1.182 134 Y CB -0.668 37.714 38.460 -0.130 0.000 0.983 134 Y HN 0.360 nan 8.280 nan 0.000 0.524 135 E N 0.224 120.560 120.200 0.227 0.000 2.051 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 135 E C 2.005 178.661 176.600 0.095 0.000 0.991 135 E CA 1.359 57.835 56.400 0.127 0.000 0.799 135 E CB -0.176 29.520 29.700 -0.007 0.000 0.748 135 E HN 0.567 nan 8.360 nan 0.000 0.449 136 E N 0.017 120.262 120.200 0.075 0.000 2.187 136 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 136 E C 2.012 178.668 176.600 0.092 0.000 1.004 136 E CA 1.156 57.597 56.400 0.069 0.000 0.813 136 E CB -0.247 29.493 29.700 0.066 0.000 0.736 136 E HN 0.329 nan 8.360 nan 0.000 0.468 137 C N -0.262 119.136 119.300 0.164 0.000 2.522 137 C HA 0.153 4.613 4.460 -0.000 0.000 0.271 137 C C 1.766 176.826 174.990 0.118 0.000 1.425 137 C CA 0.536 59.671 59.018 0.195 0.000 1.751 137 C CB -0.931 27.014 27.740 0.343 0.000 1.775 137 C HN 0.748 nan 8.230 nan 0.000 0.557 138 G N -0.816 108.028 108.800 0.073 0.000 2.163 138 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 138 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 138 G C -0.090 174.703 174.900 -0.178 0.000 0.991 138 G CA -0.569 44.493 45.100 -0.064 0.000 0.653 138 G HN 0.384 nan 8.290 nan 0.000 0.518 139 F N 0.670 120.593 119.950 -0.046 0.000 2.412 139 F HA 0.579 5.106 4.527 0.000 0.000 0.348 139 F C 0.798 176.512 175.800 -0.143 0.000 1.102 139 F CA -0.310 57.622 58.000 -0.113 0.000 1.196 139 F CB 1.671 40.668 39.000 -0.005 0.000 1.144 139 F HN -0.013 nan 8.300 nan 0.000 0.541 140 V N 2.824 122.674 119.914 -0.107 0.000 2.680 140 V HA 0.203 4.323 4.120 -0.000 0.000 0.309 140 V C -0.089 176.062 176.094 0.094 0.000 1.052 140 V CA -1.337 60.933 62.300 -0.050 0.000 0.908 140 V CB 1.731 33.475 31.823 -0.132 0.000 1.001 140 V HN 0.651 nan 8.190 nan 0.000 0.431 141 E N 2.837 123.112 120.200 0.124 0.000 2.558 141 E HA -0.028 4.322 4.350 -0.000 0.000 0.255 141 E C 0.473 177.201 176.600 0.212 0.000 0.968 141 E CA 0.403 56.896 56.400 0.153 0.000 0.939 141 E CB 0.604 30.372 29.700 0.114 0.000 0.921 141 E HN 0.901 nan 8.360 nan 0.000 0.477 142 E N 2.716 123.042 120.200 0.210 0.000 2.572 142 E HA 0.264 4.614 4.350 -0.000 0.000 0.220 142 E C 0.257 176.888 176.600 0.052 0.000 0.945 142 E CA -0.410 56.069 56.400 0.131 0.000 1.070 142 E CB 1.037 30.773 29.700 0.060 0.000 1.090 142 E HN 0.348 nan 8.360 nan 0.000 0.506 143 G N 0.510 109.348 108.800 0.064 0.000 2.759 143 G HA2 0.329 4.289 3.960 -0.000 0.000 0.297 143 G HA3 0.329 4.289 3.960 -0.000 0.000 0.297 143 G C -2.228 172.726 174.900 0.090 0.000 1.434 143 G CA -0.844 44.286 45.100 0.050 0.000 0.980 143 G HN 0.233 nan 8.290 nan 0.000 0.531 144 H N 2.260 121.329 119.070 -0.003 0.000 2.786 144 H HA 0.517 5.073 4.556 -0.000 0.000 0.284 144 H C -0.779 174.534 175.328 -0.025 0.000 1.104 144 H CA -0.839 55.206 56.048 -0.004 0.000 1.339 144 H CB 0.739 30.504 29.762 0.005 0.000 1.427 144 H HN 0.251 nan 8.280 nan 0.000 0.497 145 L N 6.347 127.552 121.223 -0.029 0.000 2.325 145 L HA 0.141 4.481 4.340 -0.000 0.000 0.284 145 L C -0.394 176.452 176.870 -0.041 0.000 1.089 145 L CA -0.221 54.588 54.840 -0.051 0.000 0.836 145 L CB 0.829 42.798 42.059 -0.149 0.000 1.184 145 L HN 0.468 nan 8.230 nan 0.000 0.444 146 V N 4.159 124.084 119.914 0.018 0.000 2.488 146 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 146 V C 0.797 176.874 176.094 -0.029 0.000 1.046 146 V CA -0.751 61.570 62.300 0.035 0.000 0.986 146 V CB 0.250 32.095 31.823 0.038 0.000 0.989 146 V HN 0.865 nan 8.190 nan 0.000 0.475 147 E N 1.674 121.874 120.200 -0.001 0.000 2.269 147 E HA -0.303 4.047 4.350 -0.000 0.000 0.223 147 E C 1.109 177.694 176.600 -0.024 0.000 1.244 147 E CA 0.745 57.151 56.400 0.010 0.000 0.713 147 E CB -0.453 29.206 29.700 -0.068 0.000 1.178 147 E HN 0.886 nan 8.360 nan 0.000 0.370 148 E N -0.205 119.965 120.200 -0.050 0.000 2.033 148 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 148 E C 0.010 176.649 176.600 0.065 0.000 0.979 148 E CA 1.135 57.427 56.400 -0.181 0.000 0.802 148 E CB 0.321 29.690 29.700 -0.552 0.000 0.763 148 E HN 0.214 nan 8.360 nan 0.000 0.449 149 F N -0.271 119.800 119.950 0.203 0.000 2.507 149 F HA 0.338 4.865 4.527 -0.000 0.000 0.325 149 F C -0.619 175.322 175.800 0.235 0.000 1.116 149 F CA -1.726 56.389 58.000 0.191 0.000 0.930 149 F CB 1.018 40.051 39.000 0.055 0.000 1.146 149 F HN -0.144 nan 8.300 nan 0.000 0.447 150 F N 5.014 125.078 119.950 0.190 0.000 2.434 150 F HA 0.518 5.045 4.527 -0.000 0.000 0.358 150 F C -0.420 175.333 175.800 -0.079 0.000 1.136 150 F CA -0.368 57.511 58.000 -0.202 0.000 1.157 150 F CB -0.056 38.687 39.000 -0.428 0.000 1.167 150 F HN 0.231 nan 8.300 nan 0.000 0.539 151 I N 5.630 125.971 120.570 -0.382 0.000 2.497 151 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 151 I C -0.513 175.396 176.117 -0.346 0.000 1.060 151 I CA -0.743 60.414 61.300 -0.238 0.000 1.071 151 I CB 1.372 39.331 38.000 -0.067 0.000 1.216 151 I HN 0.641 nan 8.210 nan 0.000 0.442 152 N N 4.569 123.086 118.700 -0.305 0.000 2.791 152 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 152 N C 0.756 176.067 175.510 -0.331 0.000 1.082 152 N CA 0.465 53.371 53.050 -0.240 0.000 0.680 152 N CB -0.543 37.852 38.487 -0.152 0.000 0.918 152 N HN 1.197 nan 8.380 nan 0.000 0.555 153 G N 0.175 108.708 108.800 -0.446 0.000 2.203 153 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 153 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 153 G C -0.007 174.541 174.900 -0.587 0.000 1.012 153 G CA 1.191 46.079 45.100 -0.354 0.000 0.749 153 G HN 0.905 nan 8.290 nan 0.000 0.512 154 R N -2.741 117.040 120.500 -1.198 0.000 2.664 154 R HA 0.547 4.887 4.340 -0.000 0.000 0.260 154 R C -0.880 175.007 176.300 -0.689 0.000 1.062 154 R CA -1.285 54.383 56.100 -0.720 0.000 0.902 154 R CB 0.519 30.668 30.300 -0.252 0.000 1.258 154 R HN 0.051 nan 8.270 nan 0.000 0.465 155 Y N 1.717 121.954 120.300 -0.104 0.000 2.425 155 Y HA 0.239 4.789 4.550 0.000 0.000 0.331 155 Y C 0.516 176.413 175.900 -0.005 0.000 1.157 155 Y CA 0.613 58.743 58.100 0.051 0.000 1.372 155 Y CB 1.048 39.606 38.460 0.165 0.000 1.253 155 Y HN 0.441 nan 8.280 nan 0.000 0.536 156 Q N 1.308 121.218 119.800 0.184 0.000 2.528 156 Q HA 0.357 4.697 4.340 -0.000 0.000 0.289 156 Q C -1.541 174.490 176.000 0.052 0.000 1.091 156 Q CA -1.324 54.533 55.803 0.089 0.000 0.797 156 Q CB 2.088 30.854 28.738 0.046 0.000 1.466 156 Q HN 0.505 nan 8.270 nan 0.000 0.436 157 D N 1.262 121.663 120.400 0.002 0.000 2.210 157 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 157 D C -0.808 175.389 176.300 -0.171 0.000 1.062 157 D CA -0.236 53.706 54.000 -0.096 0.000 0.891 157 D CB 1.704 42.451 40.800 -0.089 0.000 1.186 157 D HN 0.322 nan 8.370 nan 0.000 0.432 158 V N -0.699 119.064 119.914 -0.253 0.000 2.680 158 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 158 V C -0.533 175.432 176.094 -0.214 0.000 1.052 158 V CA -0.977 61.208 62.300 -0.192 0.000 0.908 158 V CB 2.044 33.755 31.823 -0.187 0.000 1.001 158 V HN 0.178 nan 8.190 nan 0.000 0.431 159 K N 3.629 123.948 120.400 -0.134 0.000 2.298 159 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 159 K C -0.154 176.435 176.600 -0.019 0.000 1.032 159 K CA -0.009 56.234 56.287 -0.073 0.000 0.958 159 K CB 1.458 33.946 32.500 -0.020 0.000 0.978 159 K HN 0.935 nan 8.250 nan 0.000 0.472 163 I N 2.235 122.653 120.570 -0.254 0.000 2.918 163 I HA 0.562 4.732 4.170 -0.000 0.000 0.301 163 I C -1.882 174.193 176.117 -0.070 0.000 1.312 163 I CA -1.156 59.863 61.300 -0.469 0.000 1.007 163 I CB 2.162 39.684 38.000 -0.796 0.000 1.281 163 I HN 0.749 nan 8.210 nan 0.000 0.440 164 L N 5.177 126.284 121.223 -0.193 0.000 2.330 164 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 164 L C 1.011 177.446 176.870 -0.725 0.000 1.013 164 L CA -0.416 54.225 54.840 -0.331 0.000 0.816 164 L CB 1.799 43.699 42.059 -0.266 0.000 1.287 164 L HN 0.738 nan 8.230 nan 0.000 0.435 165 Q N 0.871 120.092 119.800 -0.965 0.000 2.045 165 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 165 Q C 1.918 177.550 176.000 -0.612 0.000 0.991 165 Q CA 2.768 57.828 55.803 -1.239 0.000 0.851 165 Q CB 0.113 28.556 28.738 -0.493 0.000 0.911 165 Q HN 0.889 nan 8.270 nan 0.000 0.418 166 S N -0.131 115.360 115.700 -0.349 0.000 2.383 166 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 166 S C 1.869 176.351 174.600 -0.196 0.000 1.026 166 S CA 1.144 59.228 58.200 -0.194 0.000 0.981 166 S CB -0.272 62.866 63.200 -0.103 0.000 0.818 166 S HN 0.331 nan 8.310 nan 0.000 0.472 167 K N 0.127 120.394 120.400 -0.221 0.000 2.026 167 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 167 K C 2.145 178.634 176.600 -0.186 0.000 1.048 167 K CA 1.453 57.631 56.287 -0.182 0.000 0.929 167 K CB -0.420 31.975 32.500 -0.174 0.000 0.713 167 K HN 0.464 nan 8.250 nan 0.000 0.439 168 Y N 1.497 121.578 120.300 -0.366 0.000 2.145 168 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 168 Y C 1.766 177.556 175.900 -0.184 0.000 1.145 168 Y CA 1.633 59.563 58.100 -0.283 0.000 1.148 168 Y CB -0.164 38.091 38.460 -0.342 0.000 0.981 168 Y HN 0.014 nan 8.280 nan 0.000 0.507 169 L N -0.087 120.983 121.223 -0.254 0.000 2.179 169 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 169 L C 1.402 178.144 176.870 -0.214 0.000 1.096 169 L CA 1.003 55.705 54.840 -0.230 0.000 0.779 169 L CB -0.418 41.590 42.059 -0.085 0.000 0.922 169 L HN 0.220 nan 8.230 nan 0.000 0.443 170 N N -0.315 118.277 118.700 -0.180 0.000 2.336 170 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 170 N C 1.524 176.951 175.510 -0.139 0.000 1.113 170 N CA 0.013 52.982 53.050 -0.134 0.000 0.858 170 N CB -0.004 38.423 38.487 -0.101 0.000 0.970 170 N HN 0.055 nan 8.380 nan 0.000 0.471 171 R N 1.330 121.719 120.500 -0.184 0.000 2.265 171 R HA -0.161 4.179 4.340 -0.000 0.000 0.256 171 R C 1.251 177.478 176.300 -0.122 0.000 1.120 171 R CA 2.190 58.190 56.100 -0.168 0.000 0.956 171 R CB -0.870 29.283 30.300 -0.246 0.000 0.925 171 R HN 0.073 nan 8.270 nan 0.000 0.448 172 S N 0.032 115.659 115.700 -0.123 0.000 2.575 172 S HA 0.129 4.599 4.470 -0.000 0.000 0.215 172 S C -0.140 174.419 174.600 -0.068 0.000 0.966 172 S CA -0.293 57.854 58.200 -0.088 0.000 0.911 172 S CB 0.168 63.317 63.200 -0.085 0.000 0.780 172 S HN 0.270 nan 8.310 nan 0.000 0.514 173 E N 0.000 120.157 120.200 -0.071 0.000 2.725 173 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 173 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 173 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440