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 2hq7_1_B DATA FIRST_RESID 2 DATA SEQUENCE IDEKFLIESN ELVESSKIVX VGTNGENGYP NIKAXXRLKH DGLKKFWLST DATA SEQUENCE NTSTRXVERL KKNNKICLYF VDDNKFAGLX LVGTIEILHD RASKEXLWTD DATA SEQUENCE GCEIYYPLGI DDPDYTALCF TAEWGNYYRH LKNITFKIDE IY 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.116 176.117 -0.001 0.000 1.063 2 I CA 0.000 61.319 61.300 0.032 0.000 1.566 2 I CB 0.000 38.011 38.000 0.019 0.000 1.214 3 D N 2.322 122.728 120.400 0.009 0.000 2.472 3 D HA -0.117 4.523 4.640 0.001 0.000 0.237 3 D C 0.981 177.152 176.300 -0.215 0.000 1.141 3 D CA 0.700 54.620 54.000 -0.135 0.000 0.875 3 D CB 1.596 42.248 40.800 -0.246 0.000 1.192 3 D HN 0.339 nan 8.370 nan 0.000 0.450 4 E N 3.102 123.179 120.200 -0.204 0.000 2.268 4 E HA -0.204 4.147 4.350 0.001 0.000 0.195 4 E C 1.918 178.362 176.600 -0.260 0.000 0.995 4 E CA 1.472 57.752 56.400 -0.200 0.000 0.836 4 E CB -0.121 29.493 29.700 -0.142 0.000 0.763 4 E HN 0.633 nan 8.360 nan 0.000 0.491 5 K N -0.461 119.717 120.400 -0.369 0.000 2.044 5 K HA -0.218 4.102 4.320 0.001 0.000 0.210 5 K C 1.734 178.073 176.600 -0.436 0.000 1.049 5 K CA 1.809 57.843 56.287 -0.423 0.000 0.927 5 K CB -0.736 31.441 32.500 -0.539 0.000 0.713 5 K HN 0.042 nan 8.250 nan 0.000 0.443 6 F N 1.486 121.237 119.950 -0.332 0.000 2.051 6 F HA -0.127 4.399 4.527 -0.002 0.000 0.296 6 F C 2.381 177.918 175.800 -0.438 0.000 1.122 6 F CA 0.853 58.548 58.000 -0.508 0.000 1.201 6 F CB -1.163 37.485 39.000 -0.587 0.000 0.978 6 F HN -0.002 nan 8.300 nan 0.000 0.472 7 L N 0.469 121.562 121.223 -0.217 0.000 2.043 7 L HA -0.225 4.116 4.340 0.001 0.000 0.212 7 L C 2.105 178.891 176.870 -0.139 0.000 1.075 7 L CA 1.752 56.450 54.840 -0.237 0.000 0.752 7 L CB -0.877 40.988 42.059 -0.324 0.000 0.891 7 L HN 0.167 nan 8.230 nan 0.000 0.432 8 I N -1.345 119.143 120.570 -0.136 0.000 2.286 8 I HA -0.235 3.935 4.170 0.001 0.000 0.245 8 I C 2.626 178.699 176.117 -0.074 0.000 1.104 8 I CA 1.303 62.550 61.300 -0.088 0.000 1.397 8 I CB -0.455 37.490 38.000 -0.092 0.000 1.072 8 I HN 0.239 nan 8.210 nan 0.000 0.417 9 E N 0.470 120.605 120.200 -0.108 0.000 2.047 9 E HA -0.180 4.170 4.350 0.001 0.000 0.191 9 E C 2.346 178.936 176.600 -0.016 0.000 0.987 9 E CA 1.559 57.921 56.400 -0.062 0.000 0.799 9 E CB -0.256 29.385 29.700 -0.098 0.000 0.752 9 E HN 0.519 nan 8.360 nan 0.000 0.449 10 S N 0.776 116.440 115.700 -0.060 0.000 2.400 10 S HA -0.142 4.329 4.470 0.001 0.000 0.232 10 S C 1.916 176.485 174.600 -0.052 0.000 1.025 10 S CA 1.187 59.383 58.200 -0.007 0.000 0.993 10 S CB -0.466 62.724 63.200 -0.017 0.000 0.808 10 S HN 0.407 nan 8.310 nan 0.000 0.478 11 N N 0.941 119.619 118.700 -0.036 0.000 2.142 11 N HA -0.117 4.624 4.740 0.001 0.000 0.186 11 N C 2.213 177.714 175.510 -0.014 0.000 1.023 11 N CA 1.444 54.490 53.050 -0.007 0.000 0.852 11 N CB -0.255 38.262 38.487 0.049 0.000 0.998 11 N HN 0.657 nan 8.380 nan 0.000 0.424 12 E N 1.835 122.033 120.200 -0.004 0.000 2.058 12 E HA -0.174 4.177 4.350 0.001 0.000 0.194 12 E C 1.940 178.537 176.600 -0.005 0.000 0.997 12 E CA 1.069 57.473 56.400 0.008 0.000 0.801 12 E CB -0.918 28.791 29.700 0.015 0.000 0.746 12 E HN 0.129 nan 8.360 nan 0.000 0.450 13 L N 0.607 121.820 121.223 -0.015 0.000 2.013 13 L HA -0.146 4.194 4.340 0.001 0.000 0.212 13 L C 2.730 179.540 176.870 -0.101 0.000 1.073 13 L CA 2.022 56.847 54.840 -0.025 0.000 0.753 13 L CB -0.740 41.316 42.059 -0.005 0.000 0.890 13 L HN 0.290 nan 8.230 nan 0.000 0.432 14 V N -0.285 119.461 119.914 -0.280 0.000 2.287 14 V HA -0.259 3.861 4.120 0.001 0.000 0.248 14 V C 2.588 178.594 176.094 -0.147 0.000 1.053 14 V CA 1.872 63.905 62.300 -0.444 0.000 1.027 14 V CB -0.662 30.791 31.823 -0.616 0.000 0.646 14 V HN 0.454 nan 8.190 nan 0.000 0.447 15 E N 0.561 120.720 120.200 -0.068 0.000 2.268 15 E HA -0.130 4.220 4.350 0.001 0.000 0.195 15 E C 2.421 179.054 176.600 0.055 0.000 0.995 15 E CA 1.392 57.819 56.400 0.044 0.000 0.836 15 E CB -0.283 29.469 29.700 0.086 0.000 0.763 15 E HN 0.780 nan 8.360 nan 0.000 0.491 16 S N -0.722 115.003 115.700 0.042 0.000 2.515 16 S HA 0.024 4.494 4.470 0.001 0.000 0.231 16 S C 1.082 175.722 174.600 0.066 0.000 0.987 16 S CA 0.100 58.331 58.200 0.052 0.000 0.936 16 S CB 0.261 63.489 63.200 0.046 0.000 0.766 16 S HN 0.001 nan 8.310 nan 0.000 0.528 17 S N -0.499 115.254 115.700 0.088 0.000 2.546 17 S HA 0.502 4.973 4.470 0.001 0.000 0.274 17 S C -0.048 174.622 174.600 0.117 0.000 1.121 17 S CA -0.842 57.414 58.200 0.094 0.000 0.887 17 S CB 1.274 64.529 63.200 0.092 0.000 1.094 17 S HN 0.105 nan 8.310 nan 0.000 0.474 18 K N 1.867 122.325 120.400 0.097 0.000 2.426 18 K HA 0.228 4.549 4.320 0.001 0.000 0.193 18 K C 0.159 176.813 176.600 0.090 0.000 1.028 18 K CA 0.357 56.707 56.287 0.106 0.000 1.047 18 K CB -0.068 32.484 32.500 0.087 0.000 0.821 18 K HN 0.494 nan 8.250 nan 0.000 0.513 19 I N 1.258 121.866 120.570 0.064 0.000 2.359 19 I HA 0.241 4.411 4.170 0.001 0.000 0.294 19 I C 0.338 176.433 176.117 -0.037 0.000 0.987 19 I CA -0.977 60.326 61.300 0.006 0.000 1.225 19 I CB 1.254 39.248 38.000 -0.010 0.000 1.366 19 I HN -0.314 nan 8.210 nan 0.000 0.466 23 G N 2.547 111.233 108.800 -0.191 0.000 2.338 23 G HA2 0.727 4.688 3.960 0.001 0.000 0.298 23 G HA3 0.727 4.688 3.960 0.001 0.000 0.298 23 G C -0.061 174.778 174.900 -0.101 0.000 1.140 23 G CA 0.273 45.292 45.100 -0.134 0.000 0.860 23 G HN 0.937 nan 8.290 nan 0.000 0.470 24 T N -0.700 113.815 114.554 -0.066 0.000 2.887 24 T HA 0.422 4.773 4.350 0.001 0.000 0.292 24 T C -0.337 174.353 174.700 -0.018 0.000 1.087 24 T CA -1.077 60.999 62.100 -0.039 0.000 1.009 24 T CB 1.756 70.604 68.868 -0.033 0.000 1.203 24 T HN 0.346 nan 8.240 nan 0.000 0.518 25 N N 0.380 119.077 118.700 -0.004 0.000 2.439 25 N HA 0.501 5.241 4.740 0.001 0.000 0.243 25 N C 0.556 176.078 175.510 0.019 0.000 1.088 25 N CA -0.550 52.504 53.050 0.008 0.000 0.940 25 N CB 0.787 39.279 38.487 0.007 0.000 1.180 25 N HN 0.852 nan 8.380 nan 0.000 0.505 26 G N 0.462 109.284 108.800 0.037 0.000 2.543 26 G HA2 0.077 4.037 3.960 0.001 0.000 0.290 26 G HA3 0.077 4.037 3.960 0.001 0.000 0.290 26 G C -0.202 174.740 174.900 0.070 0.000 1.310 26 G CA -0.456 44.672 45.100 0.048 0.000 1.025 26 G HN 0.335 nan 8.290 nan 0.000 0.502 27 E N 0.120 120.362 120.200 0.070 0.000 2.415 27 E HA 0.102 4.452 4.350 0.001 0.000 0.262 27 E C 0.381 177.076 176.600 0.158 0.000 1.038 27 E CA 0.125 56.573 56.400 0.080 0.000 0.921 27 E CB 0.583 30.315 29.700 0.053 0.000 0.950 27 E HN 0.574 nan 8.360 nan 0.000 0.438 28 N N 0.160 118.934 118.700 0.124 0.000 2.741 28 N HA -0.238 4.503 4.740 0.001 0.000 0.251 28 N C 0.794 176.336 175.510 0.053 0.000 1.112 28 N CA 1.465 54.604 53.050 0.148 0.000 0.750 28 N CB -1.552 37.099 38.487 0.272 0.000 1.119 28 N HN 1.129 nan 8.380 nan 0.000 0.561 29 G N -1.846 106.958 108.800 0.006 0.000 2.143 29 G HA2 -0.360 3.600 3.960 0.001 0.000 0.249 29 G HA3 -0.360 3.600 3.960 0.001 0.000 0.249 29 G C -0.198 174.579 174.900 -0.206 0.000 0.981 29 G CA 0.503 45.533 45.100 -0.117 0.000 0.665 29 G HN 0.479 nan 8.290 nan 0.000 0.528 30 Y N 0.904 121.195 120.300 -0.015 0.000 2.308 30 Y HA 0.524 5.074 4.550 -0.000 0.000 0.329 30 Y C -1.661 174.224 175.900 -0.026 0.000 1.111 30 Y CA -2.302 55.785 58.100 -0.021 0.000 1.179 30 Y CB 1.329 39.776 38.460 -0.022 0.000 1.201 30 Y HN -0.002 nan 8.280 nan 0.000 0.483 31 P HA 0.171 nan 4.420 nan 0.000 0.274 31 P C -1.149 176.174 177.300 0.039 0.000 1.237 31 P CA -0.481 62.646 63.100 0.045 0.000 0.793 31 P CB 0.819 32.523 31.700 0.007 0.000 0.977 32 N N 0.472 119.171 118.700 -0.001 0.000 2.229 32 N HA 0.561 5.301 4.740 0.001 0.000 0.298 32 N C -1.038 174.440 175.510 -0.053 0.000 1.114 32 N CA -0.682 52.355 53.050 -0.022 0.000 0.776 32 N CB 1.664 40.140 38.487 -0.018 0.000 1.501 32 N HN 0.257 nan 8.380 nan 0.000 0.474 33 I N 1.378 121.908 120.570 -0.067 0.000 2.498 33 I HA 0.369 4.539 4.170 0.001 0.000 0.290 33 I C -0.542 175.524 176.117 -0.085 0.000 1.032 33 I CA -0.532 60.713 61.300 -0.092 0.000 1.073 33 I CB 2.062 39.996 38.000 -0.110 0.000 1.251 33 I HN 0.319 nan 8.210 nan 0.000 0.426 34 K N 4.143 124.486 120.400 -0.095 0.000 2.426 34 K HA 0.813 5.133 4.320 0.001 0.000 0.251 34 K C -0.686 175.850 176.600 -0.107 0.000 0.941 34 K CA -0.473 55.762 56.287 -0.087 0.000 0.808 34 K CB 2.365 34.822 32.500 -0.072 0.000 1.265 34 K HN 0.703 nan 8.250 nan 0.000 0.432 39 L N 2.074 123.455 121.223 0.263 0.000 2.127 39 L HA 0.238 4.578 4.340 0.001 0.000 0.203 39 L C 0.734 177.739 176.870 0.224 0.000 1.080 39 L CA 1.003 55.974 54.840 0.218 0.000 0.768 39 L CB 0.044 42.252 42.059 0.248 0.000 0.924 39 L HN 0.530 nan 8.230 nan 0.000 0.444 40 K N -0.839 119.768 120.400 0.346 0.000 2.587 40 K HA 0.336 4.656 4.320 0.001 0.000 0.276 40 K C -1.605 175.297 176.600 0.503 0.000 0.956 40 K CA -0.690 55.788 56.287 0.319 0.000 0.857 40 K CB 1.778 34.343 32.500 0.108 0.000 1.431 40 K HN 0.162 nan 8.250 nan 0.000 0.420 41 H N -1.204 117.958 119.070 0.153 0.000 2.980 41 H HA 0.473 5.030 4.556 0.000 0.000 0.367 41 H C -1.726 173.600 175.328 -0.002 0.000 1.206 41 H CA -0.944 55.053 56.048 -0.084 0.000 1.126 41 H CB 2.030 31.374 29.762 -0.697 0.000 1.838 41 H HN 0.395 nan 8.280 nan 0.000 0.552 42 D N 1.701 122.054 120.400 -0.078 0.000 2.464 42 D HA 0.327 4.968 4.640 0.001 0.000 0.243 42 D C 1.146 177.406 176.300 -0.067 0.000 1.104 42 D CA 1.039 54.990 54.000 -0.081 0.000 0.883 42 D CB 0.355 41.191 40.800 0.059 0.000 1.050 42 D HN 1.077 nan 8.370 nan 0.000 0.524 43 G N 3.113 111.909 108.800 -0.007 0.000 2.652 43 G HA2 -0.305 3.655 3.960 0.001 0.000 0.318 43 G HA3 -0.305 3.655 3.960 0.001 0.000 0.318 43 G C 0.799 175.857 174.900 0.264 0.000 1.295 43 G CA 0.572 45.796 45.100 0.206 0.000 0.999 43 G HN 0.570 nan 8.290 nan 0.000 0.548 44 L N 0.657 122.117 121.223 0.396 0.000 2.667 44 L HA 0.250 4.590 4.340 0.001 0.000 0.232 44 L C 2.416 179.564 176.870 0.462 0.000 1.138 44 L CA 0.345 55.477 54.840 0.487 0.000 0.921 44 L CB -0.027 42.322 42.059 0.485 0.000 1.180 44 L HN 0.451 nan 8.230 nan 0.000 0.487 45 K N 0.534 121.069 120.400 0.224 0.000 2.137 45 K HA 0.096 4.416 4.320 0.001 0.000 0.202 45 K C 0.495 177.111 176.600 0.028 0.000 1.052 45 K CA 0.763 57.098 56.287 0.080 0.000 0.961 45 K CB 0.427 32.861 32.500 -0.110 0.000 0.741 45 K HN 0.059 nan 8.250 nan 0.000 0.452 46 K N 0.307 120.683 120.400 -0.039 0.000 2.550 46 K HA 0.329 4.649 4.320 0.001 0.000 0.252 46 K C -1.769 174.623 176.600 -0.346 0.000 0.943 46 K CA -0.477 55.676 56.287 -0.224 0.000 0.806 46 K CB 1.559 33.773 32.500 -0.476 0.000 1.289 46 K HN -0.198 nan 8.250 nan 0.000 0.435 47 F N 1.903 121.747 119.950 -0.178 0.000 2.540 47 F HA 0.489 5.022 4.527 0.010 0.000 0.317 47 F C -0.584 175.127 175.800 -0.148 0.000 1.104 47 F CA -0.537 57.495 58.000 0.054 0.000 0.913 47 F CB 1.415 40.564 39.000 0.249 0.000 1.170 47 F HN 0.280 nan 8.300 nan 0.000 0.450 48 W N 5.466 126.948 121.300 0.303 0.000 2.475 48 W HA 0.698 5.369 4.660 0.018 0.000 0.317 48 W C -1.148 175.498 176.519 0.212 0.000 1.046 48 W CA -0.696 56.775 57.345 0.211 0.000 1.215 48 W CB 1.842 31.387 29.460 0.141 0.000 1.335 48 W HN 0.270 nan 8.180 nan 0.000 0.471 49 L N 2.139 123.559 121.223 0.328 0.000 2.354 49 L HA 0.524 4.865 4.340 0.001 0.000 0.264 49 L C 0.101 177.088 176.870 0.195 0.000 1.008 49 L CA -0.760 54.217 54.840 0.228 0.000 0.819 49 L CB 2.116 44.252 42.059 0.128 0.000 1.339 49 L HN 0.157 nan 8.230 nan 0.000 0.420 50 S N -0.015 115.795 115.700 0.185 0.000 2.503 50 S HA 0.776 5.246 4.470 0.001 0.000 0.301 50 S C -0.728 173.963 174.600 0.152 0.000 1.087 50 S CA -0.219 58.113 58.200 0.219 0.000 1.042 50 S CB 1.617 65.030 63.200 0.355 0.000 1.043 50 S HN 0.695 nan 8.310 nan 0.000 0.489 51 T N 2.452 117.102 114.554 0.159 0.000 2.792 51 T HA 0.395 4.745 4.350 0.001 0.000 0.303 51 T C -1.528 173.287 174.700 0.192 0.000 1.310 51 T CA -0.924 61.253 62.100 0.128 0.000 1.007 51 T CB 0.831 69.722 68.868 0.039 0.000 1.335 51 T HN 0.826 nan 8.240 nan 0.000 0.504 52 N N 1.649 120.456 118.700 0.178 0.000 2.497 52 N HA 0.077 4.817 4.740 0.001 0.000 0.268 52 N C -0.438 175.135 175.510 0.105 0.000 1.171 52 N CA -0.203 52.968 53.050 0.203 0.000 0.948 52 N CB 0.462 39.051 38.487 0.170 0.000 1.069 52 N HN 0.504 nan 8.380 nan 0.000 0.460 53 T N 1.317 115.926 114.554 0.091 0.000 2.792 53 T HA 0.058 4.408 4.350 0.001 0.000 0.286 53 T C 0.580 175.314 174.700 0.057 0.000 0.970 53 T CA -0.050 62.083 62.100 0.055 0.000 1.187 53 T CB -0.259 68.640 68.868 0.051 0.000 0.915 53 T HN 0.664 nan 8.240 nan 0.000 0.529 54 S N 1.985 117.709 115.700 0.041 0.000 2.532 54 S HA 0.392 4.862 4.470 0.001 0.000 0.299 54 S C 1.444 176.062 174.600 0.030 0.000 1.105 54 S CA -0.373 57.848 58.200 0.034 0.000 1.018 54 S CB 1.687 64.903 63.200 0.027 0.000 1.021 54 S HN 0.709 nan 8.310 nan 0.000 0.483 55 T N 1.652 116.224 114.554 0.029 0.000 2.759 55 T HA -0.098 4.253 4.350 0.001 0.000 0.269 55 T C 1.149 175.862 174.700 0.022 0.000 1.042 55 T CA 0.863 62.979 62.100 0.027 0.000 1.140 55 T CB -0.553 68.329 68.868 0.023 0.000 0.864 55 T HN 0.749 nan 8.240 nan 0.000 0.455 59 E N 1.049 121.267 120.200 0.030 0.000 2.097 59 E HA -0.284 4.066 4.350 0.001 0.000 0.196 59 E C 2.127 178.741 176.600 0.022 0.000 1.000 59 E CA 2.009 58.424 56.400 0.025 0.000 0.804 59 E CB -0.084 29.628 29.700 0.020 0.000 0.740 59 E HN 0.484 nan 8.360 nan 0.000 0.454 60 R N 1.021 121.532 120.500 0.019 0.000 2.073 60 R HA -0.141 4.199 4.340 0.001 0.000 0.234 60 R C 2.321 178.631 176.300 0.017 0.000 1.134 60 R CA 1.166 57.276 56.100 0.017 0.000 0.952 60 R CB -0.261 30.046 30.300 0.013 0.000 0.850 60 R HN 0.170 nan 8.270 nan 0.000 0.433 61 L N 0.752 121.986 121.223 0.018 0.000 2.131 61 L HA -0.133 4.207 4.340 0.001 0.000 0.210 61 L C 2.494 179.381 176.870 0.027 0.000 1.092 61 L CA 1.339 56.191 54.840 0.020 0.000 0.759 61 L CB -0.322 41.748 42.059 0.018 0.000 0.903 61 L HN 0.237 nan 8.230 nan 0.000 0.435 62 K N -0.047 120.373 120.400 0.033 0.000 2.097 62 K HA -0.137 4.184 4.320 0.001 0.000 0.206 62 K C 1.994 178.610 176.600 0.026 0.000 1.049 62 K CA 0.996 57.305 56.287 0.035 0.000 0.933 62 K CB 0.077 32.599 32.500 0.037 0.000 0.717 62 K HN 0.232 nan 8.250 nan 0.000 0.442 63 K N -0.180 120.233 120.400 0.021 0.000 2.284 63 K HA 0.037 4.358 4.320 0.001 0.000 0.198 63 K C 0.524 177.133 176.600 0.016 0.000 1.048 63 K CA 0.341 56.639 56.287 0.017 0.000 0.987 63 K CB 0.222 32.731 32.500 0.015 0.000 0.800 63 K HN 0.018 nan 8.250 nan 0.000 0.486 64 N N 1.567 120.278 118.700 0.017 0.000 2.599 64 N HA 0.015 4.755 4.740 0.001 0.000 0.283 64 N C -1.021 174.500 175.510 0.019 0.000 1.160 64 N CA -0.141 52.919 53.050 0.017 0.000 0.869 64 N CB 0.748 39.243 38.487 0.014 0.000 1.448 64 N HN -0.029 nan 8.380 nan 0.000 0.535 65 N N 1.983 120.696 118.700 0.022 0.000 2.238 65 N HA 0.079 4.820 4.740 0.001 0.000 0.222 65 N C -0.695 174.837 175.510 0.036 0.000 1.133 65 N CA -0.061 53.006 53.050 0.027 0.000 0.854 65 N CB 0.178 38.680 38.487 0.026 0.000 1.041 65 N HN 0.361 nan 8.380 nan 0.000 0.510 66 K N 1.264 121.683 120.400 0.031 0.000 2.316 66 K HA 0.356 4.676 4.320 0.001 0.000 0.289 66 K C 0.054 176.674 176.600 0.033 0.000 1.070 66 K CA -0.315 55.995 56.287 0.039 0.000 0.928 66 K CB 0.971 33.491 32.500 0.033 0.000 1.039 66 K HN 0.387 nan 8.250 nan 0.000 0.480 67 I N -0.972 119.633 120.570 0.059 0.000 3.264 67 I HA 0.659 4.830 4.170 0.001 0.000 0.315 67 I C -0.812 175.293 176.117 -0.021 0.000 1.154 67 I CA -1.079 60.226 61.300 0.008 0.000 0.962 67 I CB 2.006 40.000 38.000 -0.010 0.000 1.265 67 I HN 0.700 nan 8.210 nan 0.000 0.463 68 C N 1.875 121.085 119.300 -0.151 0.000 2.994 68 C HA 0.806 5.266 4.460 0.001 0.000 0.305 68 C C -0.868 173.865 174.990 -0.428 0.000 1.251 68 C CA -0.828 58.039 59.018 -0.252 0.000 1.478 68 C CB 1.033 28.659 27.740 -0.191 0.000 1.922 68 C HN 0.900 nan 8.230 nan 0.000 0.472 69 L N 2.118 122.991 121.223 -0.584 0.000 2.331 69 L HA 0.609 4.949 4.340 0.001 0.000 0.275 69 L C -0.984 175.622 176.870 -0.439 0.000 1.022 69 L CA -0.502 53.935 54.840 -0.672 0.000 0.812 69 L CB 1.665 43.121 42.059 -1.005 0.000 1.257 69 L HN 0.825 nan 8.230 nan 0.000 0.435 70 Y N 1.854 121.749 120.300 -0.675 0.000 2.442 70 Y HA 0.589 5.141 4.550 0.002 0.000 0.344 70 Y C -1.365 174.127 175.900 -0.679 0.000 0.976 70 Y CA -0.808 57.011 58.100 -0.468 0.000 1.040 70 Y CB 1.737 40.027 38.460 -0.284 0.000 1.228 70 Y HN 0.273 nan 8.280 nan 0.000 0.451 71 F N 5.165 124.752 119.950 -0.606 0.000 2.529 71 F HA 0.714 5.239 4.527 -0.004 0.000 0.320 71 F C -0.771 174.728 175.800 -0.501 0.000 1.118 71 F CA -1.121 56.654 58.000 -0.375 0.000 0.915 71 F CB 1.801 40.653 39.000 -0.248 0.000 1.161 71 F HN 0.298 nan 8.300 nan 0.000 0.445 72 V N 1.844 121.724 119.914 -0.055 0.000 2.876 72 V HA 0.556 4.676 4.120 0.001 0.000 0.312 72 V C -1.710 174.399 176.094 0.025 0.000 1.085 72 V CA -0.453 61.825 62.300 -0.037 0.000 0.945 72 V CB 2.485 34.395 31.823 0.145 0.000 1.017 72 V HN 0.761 nan 8.190 nan 0.000 0.428 73 D N 2.470 122.879 120.400 0.015 0.000 2.454 73 D HA 0.365 5.005 4.640 0.001 0.000 0.247 73 D C 0.609 176.951 176.300 0.069 0.000 1.129 73 D CA -0.324 53.703 54.000 0.045 0.000 0.877 73 D CB 1.481 42.308 40.800 0.044 0.000 1.082 73 D HN 0.664 nan 8.370 nan 0.000 0.537 74 D N 2.386 122.846 120.400 0.100 0.000 2.221 74 D HA -0.213 4.427 4.640 0.001 0.000 0.204 74 D C 0.895 177.281 176.300 0.145 0.000 0.982 74 D CA 0.967 55.062 54.000 0.159 0.000 0.857 74 D CB -0.251 40.626 40.800 0.128 0.000 0.934 74 D HN 0.392 nan 8.370 nan 0.000 0.475 75 N N 0.324 119.081 118.700 0.095 0.000 2.166 75 N HA -0.074 4.667 4.740 0.001 0.000 0.186 75 N C 1.363 176.928 175.510 0.091 0.000 1.019 75 N CA 1.131 54.228 53.050 0.078 0.000 0.856 75 N CB -0.037 38.485 38.487 0.058 0.000 0.993 75 N HN 0.205 nan 8.380 nan 0.000 0.426 76 K N -0.179 120.274 120.400 0.089 0.000 2.404 76 K HA 0.076 4.396 4.320 0.001 0.000 0.194 76 K C -0.434 176.245 176.600 0.132 0.000 1.023 76 K CA -0.263 56.072 56.287 0.081 0.000 1.094 76 K CB 0.168 32.690 32.500 0.037 0.000 0.841 76 K HN 0.042 nan 8.250 nan 0.000 0.523 77 F N 1.042 120.981 119.950 -0.019 0.000 2.907 77 F HA -0.338 4.189 4.527 0.001 0.000 0.244 77 F C -0.464 175.299 175.800 -0.061 0.000 1.007 77 F CA 0.259 58.243 58.000 -0.027 0.000 0.872 77 F CB -1.204 37.786 39.000 -0.016 0.000 0.767 77 F HN 0.041 nan 8.300 nan 0.000 0.837 78 A N 0.966 123.667 122.820 -0.198 0.000 2.380 78 A HA 0.996 5.316 4.320 0.001 0.000 0.315 78 A C 0.305 177.733 177.584 -0.261 0.000 1.101 78 A CA -0.020 51.837 52.037 -0.299 0.000 0.771 78 A CB 1.704 20.570 19.000 -0.224 0.000 1.287 78 A HN 1.290 nan 8.150 nan 0.000 0.436 79 G N -0.601 108.020 108.800 -0.298 0.000 2.692 79 G HA2 0.651 4.611 3.960 0.001 0.000 0.291 79 G HA3 0.651 4.611 3.960 0.001 0.000 0.291 79 G C -1.636 173.140 174.900 -0.208 0.000 1.423 79 G CA -0.301 44.614 45.100 -0.309 0.000 0.843 79 G HN 1.396 nan 8.290 nan 0.000 0.486 83 V N 1.109 120.804 119.914 -0.365 0.000 2.555 83 V HA 1.032 5.152 4.120 0.001 0.000 0.302 83 V C 0.344 176.349 176.094 -0.148 0.000 1.038 83 V CA 0.256 62.315 62.300 -0.401 0.000 0.887 83 V CB 1.596 32.751 31.823 -1.114 0.000 0.991 83 V HN 1.022 nan 8.190 nan 0.000 0.434 84 G N 2.695 111.530 108.800 0.059 0.000 2.335 84 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 84 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 84 G C -0.741 174.184 174.900 0.042 0.000 1.261 84 G CA 0.187 45.227 45.100 -0.099 0.000 0.871 84 G HN 0.921 nan 8.290 nan 0.000 0.491 85 T N -1.947 112.535 114.554 -0.119 0.000 2.907 85 T HA 0.778 5.128 4.350 0.001 0.000 0.292 85 T C -0.797 173.911 174.700 0.014 0.000 1.043 85 T CA -0.628 61.470 62.100 -0.003 0.000 1.003 85 T CB 2.208 71.054 68.868 -0.037 0.000 1.084 85 T HN 0.962 nan 8.240 nan 0.000 0.483 86 I N 1.309 121.925 120.570 0.077 0.000 2.608 86 I HA 0.594 4.765 4.170 0.001 0.000 0.295 86 I C -0.933 175.200 176.117 0.027 0.000 1.049 86 I CA -0.919 60.434 61.300 0.089 0.000 1.063 86 I CB 1.966 40.045 38.000 0.131 0.000 1.248 86 I HN 1.033 nan 8.210 nan 0.000 0.424 87 E N 6.992 127.195 120.200 0.006 0.000 2.288 87 E HA 0.526 4.877 4.350 0.001 0.000 0.268 87 E C -1.456 175.126 176.600 -0.031 0.000 0.885 87 E CA -0.829 55.569 56.400 -0.003 0.000 0.767 87 E CB 2.187 31.887 29.700 0.000 0.000 1.220 87 E HN 0.485 nan 8.360 nan 0.000 0.427 88 I N 2.938 123.464 120.570 -0.075 0.000 2.441 88 I HA 0.114 4.285 4.170 0.001 0.000 0.287 88 I C -0.253 175.675 176.117 -0.315 0.000 1.049 88 I CA -0.544 60.621 61.300 -0.225 0.000 1.381 88 I CB 0.588 38.376 38.000 -0.352 0.000 1.409 88 I HN 0.428 nan 8.210 nan 0.000 0.523 89 L N 7.080 128.144 121.223 -0.265 0.000 2.259 89 L HA 0.269 4.609 4.340 0.001 0.000 0.288 89 L C 0.477 177.187 176.870 -0.266 0.000 1.051 89 L CA -0.324 54.410 54.840 -0.176 0.000 0.824 89 L CB 0.370 42.417 42.059 -0.018 0.000 1.206 89 L HN 0.675 nan 8.230 nan 0.000 0.429 90 H N -0.162 118.898 119.070 -0.016 0.000 2.544 90 H HA -0.019 4.539 4.556 0.003 0.000 0.269 90 H C 0.351 175.663 175.328 -0.026 0.000 0.970 90 H CA 0.016 56.046 56.048 -0.030 0.000 1.219 90 H CB 0.291 30.043 29.762 -0.017 0.000 1.421 90 H HN 0.606 nan 8.280 nan 0.000 0.555 91 D N 0.585 121.033 120.400 0.080 0.000 2.302 91 D HA -0.017 4.623 4.640 0.001 0.000 0.248 91 D C 1.065 177.382 176.300 0.029 0.000 1.094 91 D CA -0.395 53.637 54.000 0.054 0.000 0.897 91 D CB 1.781 42.611 40.800 0.051 0.000 1.200 91 D HN 0.210 nan 8.370 nan 0.000 0.429 92 R N 1.837 122.354 120.500 0.028 0.000 2.115 92 R HA -0.094 4.247 4.340 0.001 0.000 0.226 92 R C 2.026 178.345 176.300 0.033 0.000 1.100 92 R CA 1.190 57.306 56.100 0.027 0.000 0.980 92 R CB -0.337 29.974 30.300 0.019 0.000 0.875 92 R HN 0.615 nan 8.270 nan 0.000 0.445 93 A N 0.440 123.275 122.820 0.026 0.000 1.873 93 A HA -0.215 4.106 4.320 0.001 0.000 0.218 93 A C 2.195 179.798 177.584 0.031 0.000 1.193 93 A CA 2.253 54.304 52.037 0.023 0.000 0.629 93 A CB -0.750 18.261 19.000 0.017 0.000 0.826 93 A HN 0.451 nan 8.150 nan 0.000 0.447 94 S N -0.415 115.305 115.700 0.034 0.000 2.368 94 S HA -0.129 4.341 4.470 0.001 0.000 0.224 94 S C 1.933 176.574 174.600 0.069 0.000 1.029 94 S CA 1.534 59.755 58.200 0.035 0.000 0.988 94 S CB -0.254 62.974 63.200 0.048 0.000 0.838 94 S HN 0.621 nan 8.310 nan 0.000 0.462 95 K N 1.233 121.680 120.400 0.078 0.000 2.063 95 K HA -0.068 4.252 4.320 0.001 0.000 0.208 95 K C 1.337 178.137 176.600 0.333 0.000 1.048 95 K CA 0.832 57.222 56.287 0.171 0.000 0.928 95 K CB -0.054 32.477 32.500 0.051 0.000 0.713 95 K HN 0.476 nan 8.250 nan 0.000 0.442 99 W N 4.558 125.922 121.300 0.105 0.000 2.314 99 W HA 0.243 4.904 4.660 0.002 0.000 0.339 99 W C 0.104 176.637 176.519 0.024 0.000 1.293 99 W CA 2.064 59.433 57.345 0.039 0.000 1.288 99 W CB 0.650 30.107 29.460 -0.005 0.000 1.186 99 W HN 0.145 nan 8.180 nan 0.000 0.566 100 T N 2.306 116.560 114.554 -0.501 0.000 2.887 100 T HA 0.217 4.568 4.350 0.001 0.000 0.292 100 T C -0.603 173.826 174.700 -0.452 0.000 1.087 100 T CA -0.943 60.982 62.100 -0.292 0.000 1.009 100 T CB 1.746 70.523 68.868 -0.151 0.000 1.203 100 T HN 0.254 nan 8.240 nan 0.000 0.518 101 D N 0.377 120.679 120.400 -0.163 0.000 2.506 101 D HA 0.395 5.035 4.640 0.001 0.000 0.234 101 D C 1.668 177.859 176.300 -0.182 0.000 1.143 101 D CA 1.960 55.890 54.000 -0.118 0.000 0.871 101 D CB 0.045 40.822 40.800 -0.038 0.000 1.190 101 D HN 1.189 nan 8.370 nan 0.000 0.459 102 G N 1.322 110.014 108.800 -0.179 0.000 2.175 102 G HA2 -0.399 3.561 3.960 0.001 0.000 0.265 102 G HA3 -0.399 3.561 3.960 0.001 0.000 0.265 102 G C 1.450 176.203 174.900 -0.246 0.000 0.979 102 G CA 0.480 45.457 45.100 -0.205 0.000 0.663 102 G HN 0.623 nan 8.290 nan 0.000 0.533 103 C N 1.012 120.038 119.300 -0.456 0.000 2.435 103 C HA 0.054 4.514 4.460 0.001 0.000 0.279 103 C C 2.787 177.510 174.990 -0.445 0.000 1.321 103 C CA 1.551 60.196 59.018 -0.621 0.000 1.752 103 C CB -0.607 26.126 27.740 -1.679 0.000 1.959 103 C HN 0.819 nan 8.230 nan 0.000 0.500 104 E N 1.165 121.199 120.200 -0.276 0.000 2.153 104 E HA -0.185 4.166 4.350 0.001 0.000 0.194 104 E C 1.719 178.261 176.600 -0.097 0.000 0.988 104 E CA 1.386 57.822 56.400 0.060 0.000 0.811 104 E CB -0.479 29.308 29.700 0.146 0.000 0.746 104 E HN 0.636 nan 8.360 nan 0.000 0.466 105 I N 0.014 120.391 120.570 -0.321 0.000 2.361 105 I HA -0.238 3.932 4.170 0.001 0.000 0.251 105 I C 1.594 177.359 176.117 -0.586 0.000 1.133 105 I CA 1.196 62.196 61.300 -0.501 0.000 1.413 105 I CB -0.200 37.321 38.000 -0.798 0.000 1.073 105 I HN 0.047 nan 8.210 nan 0.000 0.424 106 Y N -1.378 118.708 120.300 -0.357 0.000 2.524 106 Y HA 0.131 4.677 4.550 -0.007 0.000 0.270 106 Y C 0.132 175.665 175.900 -0.612 0.000 1.094 106 Y CA -0.338 57.396 58.100 -0.611 0.000 1.276 106 Y CB 0.065 37.888 38.460 -1.063 0.000 1.130 106 Y HN -0.003 nan 8.280 nan 0.000 0.536 107 Y N -0.195 120.211 120.300 0.178 0.000 2.787 107 Y HA 0.398 4.944 4.550 -0.007 0.000 0.352 107 Y C -2.079 173.959 175.900 0.230 0.000 1.027 107 Y CA -3.930 54.304 58.100 0.223 0.000 1.219 107 Y CB 0.455 39.084 38.460 0.282 0.000 1.110 107 Y HN -0.060 nan 8.280 nan 0.000 0.614 108 P HA -0.165 nan 4.420 nan 0.000 0.217 108 P C 1.014 178.403 177.300 0.150 0.000 1.148 108 P CA 1.542 64.735 63.100 0.156 0.000 0.828 108 P CB 0.392 32.152 31.700 0.100 0.000 0.783 109 L N -2.334 118.986 121.223 0.162 0.000 2.629 109 L HA 0.271 4.612 4.340 0.001 0.000 0.230 109 L C 1.296 178.183 176.870 0.028 0.000 1.151 109 L CA 0.014 54.907 54.840 0.089 0.000 0.924 109 L CB -1.127 40.984 42.059 0.087 0.000 1.137 109 L HN 0.121 nan 8.230 nan 0.000 0.457 110 G N 0.700 109.518 108.800 0.031 0.000 2.584 110 G HA2 -0.315 3.646 3.960 0.001 0.000 0.229 110 G HA3 -0.315 3.646 3.960 0.001 0.000 0.229 110 G C 0.510 175.149 174.900 -0.434 0.000 1.320 110 G CA -0.058 44.817 45.100 -0.375 0.000 0.891 110 G HN 0.085 nan 8.290 nan 0.000 0.573 111 I N 1.079 121.231 120.570 -0.697 0.000 2.315 111 I HA -0.116 4.055 4.170 0.001 0.000 0.251 111 I C 1.963 178.125 176.117 0.075 0.000 1.125 111 I CA 2.077 63.243 61.300 -0.223 0.000 1.392 111 I CB -0.171 37.692 38.000 -0.227 0.000 1.065 111 I HN 0.468 nan 8.210 nan 0.000 0.424 112 D N 0.158 120.550 120.400 -0.013 0.000 2.340 112 D HA -0.047 4.594 4.640 0.001 0.000 0.220 112 D C 0.539 176.886 176.300 0.077 0.000 1.039 112 D CA 0.248 54.270 54.000 0.037 0.000 0.866 112 D CB -0.253 40.547 40.800 0.000 0.000 0.913 112 D HN 0.340 nan 8.370 nan 0.000 0.523 113 D N 2.280 122.754 120.400 0.124 0.000 2.487 113 D HA -0.044 4.596 4.640 0.001 0.000 0.243 113 D C -1.238 175.147 176.300 0.141 0.000 1.154 113 D CA -1.127 52.971 54.000 0.163 0.000 0.876 113 D CB 1.909 42.873 40.800 0.274 0.000 1.161 113 D HN 0.022 nan 8.370 nan 0.000 0.478 114 P HA -0.059 nan 4.420 nan 0.000 0.226 114 P C 0.277 177.633 177.300 0.092 0.000 1.153 114 P CA 0.657 63.809 63.100 0.087 0.000 0.777 114 P CB 0.438 32.183 31.700 0.075 0.000 0.794 115 D N -1.790 118.698 120.400 0.146 0.000 2.339 115 D HA -0.037 4.604 4.640 0.001 0.000 0.217 115 D C 0.208 176.543 176.300 0.060 0.000 1.050 115 D CA 0.059 54.162 54.000 0.173 0.000 0.856 115 D CB -0.285 40.697 40.800 0.304 0.000 0.922 115 D HN 0.208 nan 8.370 nan 0.000 0.518 116 Y N 2.237 122.333 120.300 -0.339 0.000 2.504 116 Y HA 0.259 4.808 4.550 -0.003 0.000 0.351 116 Y C -0.449 175.277 175.900 -0.289 0.000 0.988 116 Y CA -0.498 57.140 58.100 -0.770 0.000 1.239 116 Y CB 0.341 38.387 38.460 -0.690 0.000 1.128 116 Y HN -0.368 nan 8.280 nan 0.000 0.525 117 T N 6.259 120.635 114.554 -0.298 0.000 2.823 117 T HA 0.793 5.143 4.350 0.001 0.000 0.279 117 T C -0.772 173.734 174.700 -0.323 0.000 0.998 117 T CA -0.472 61.445 62.100 -0.305 0.000 0.994 117 T CB 0.913 69.709 68.868 -0.120 0.000 0.960 117 T HN 0.767 nan 8.240 nan 0.000 0.448 118 A N 3.400 125.998 122.820 -0.370 0.000 2.330 118 A HA 0.860 5.181 4.320 0.001 0.000 0.327 118 A C -1.178 176.366 177.584 -0.068 0.000 1.155 118 A CA -0.605 51.332 52.037 -0.166 0.000 0.803 118 A CB 0.494 19.389 19.000 -0.174 0.000 1.208 118 A HN 0.688 nan 8.150 nan 0.000 0.477 119 L N 0.922 122.170 121.223 0.042 0.000 2.354 119 L HA 0.630 4.971 4.340 0.001 0.000 0.264 119 L C -0.431 176.490 176.870 0.085 0.000 1.008 119 L CA -0.350 54.512 54.840 0.037 0.000 0.819 119 L CB 2.016 44.089 42.059 0.025 0.000 1.339 119 L HN 0.720 nan 8.230 nan 0.000 0.420 120 C N 2.461 121.767 119.300 0.011 0.000 2.301 120 C HA 0.611 5.071 4.460 0.001 0.000 0.323 120 C C -0.485 174.458 174.990 -0.078 0.000 1.265 120 C CA -0.780 58.138 59.018 -0.167 0.000 1.503 120 C CB -0.500 27.121 27.740 -0.197 0.000 2.195 120 C HN 0.627 nan 8.230 nan 0.000 0.477 121 F N 5.253 125.082 119.950 -0.202 0.000 2.408 121 F HA 0.589 5.113 4.527 -0.005 0.000 0.344 121 F C 0.247 175.979 175.800 -0.114 0.000 1.112 121 F CA 0.151 58.085 58.000 -0.111 0.000 1.096 121 F CB 1.369 40.341 39.000 -0.045 0.000 1.129 121 F HN 0.547 nan 8.300 nan 0.000 0.486 122 T N 6.386 120.445 114.554 -0.826 0.000 2.791 122 T HA 0.639 4.989 4.350 0.001 0.000 0.288 122 T C -0.336 173.733 174.700 -1.051 0.000 0.999 122 T CA -0.470 61.210 62.100 -0.700 0.000 0.952 122 T CB 0.924 69.568 68.868 -0.373 0.000 0.938 122 T HN 0.811 nan 8.240 nan 0.000 0.444 123 A N 3.035 125.391 122.820 -0.773 0.000 2.401 123 A HA 0.434 4.754 4.320 0.001 0.000 0.259 123 A C 0.898 178.379 177.584 -0.173 0.000 1.103 123 A CA -0.375 51.388 52.037 -0.457 0.000 0.789 123 A CB 0.352 19.402 19.000 0.084 0.000 1.035 123 A HN 0.939 nan 8.150 nan 0.000 0.491 124 E N 1.503 121.633 120.200 -0.115 0.000 2.162 124 E HA 0.090 4.440 4.350 0.001 0.000 0.193 124 E C 0.250 176.980 176.600 0.217 0.000 0.953 124 E CA 0.703 57.140 56.400 0.061 0.000 0.849 124 E CB 0.265 30.045 29.700 0.134 0.000 0.810 124 E HN 0.862 nan 8.360 nan 0.000 0.470 125 W N -0.526 120.752 121.300 -0.038 0.000 2.961 125 W HA 0.705 5.367 4.660 0.003 0.000 0.368 125 W C -0.565 175.785 176.519 -0.282 0.000 1.213 125 W CA -0.832 56.423 57.345 -0.150 0.000 1.173 125 W CB 0.263 29.626 29.460 -0.163 0.000 1.487 125 W HN -0.036 nan 8.180 nan 0.000 0.585 126 G N 0.233 108.747 108.800 -0.476 0.000 2.721 126 G HA2 0.432 4.393 3.960 0.001 0.000 0.296 126 G HA3 0.432 4.393 3.960 0.001 0.000 0.296 126 G C -2.187 172.301 174.900 -0.686 0.000 1.383 126 G CA -0.959 43.708 45.100 -0.722 0.000 0.788 126 G HN 0.589 nan 8.290 nan 0.000 0.500 127 N N -0.709 117.770 118.700 -0.369 0.000 2.454 127 N HA 0.280 5.021 4.740 0.001 0.000 0.291 127 N C -2.066 173.358 175.510 -0.143 0.000 1.079 127 N CA -0.405 52.491 53.050 -0.256 0.000 0.893 127 N CB 2.590 40.881 38.487 -0.327 0.000 1.512 127 N HN 0.473 nan 8.380 nan 0.000 0.497 128 Y N 4.221 124.434 120.300 -0.145 0.000 2.335 128 Y HA 0.393 4.942 4.550 -0.001 0.000 0.339 128 Y C -1.309 174.455 175.900 -0.226 0.000 0.987 128 Y CA -0.347 57.689 58.100 -0.106 0.000 1.140 128 Y CB 0.340 38.740 38.460 -0.100 0.000 1.173 128 Y HN 0.373 nan 8.280 nan 0.000 0.486 129 Y N 5.912 125.916 120.300 -0.493 0.000 2.360 129 Y HA 0.708 5.258 4.550 -0.001 0.000 0.337 129 Y C 0.052 175.555 175.900 -0.662 0.000 1.039 129 Y CA -0.811 57.041 58.100 -0.414 0.000 1.109 129 Y CB 1.687 39.977 38.460 -0.283 0.000 1.201 129 Y HN 0.623 nan 8.280 nan 0.000 0.458 130 R N 0.588 120.935 120.500 -0.255 0.000 2.858 130 R HA 0.233 4.573 4.340 0.001 0.000 0.252 130 R C -1.329 174.935 176.300 -0.060 0.000 1.063 130 R CA -0.749 55.175 56.100 -0.293 0.000 0.955 130 R CB 0.372 30.443 30.300 -0.382 0.000 1.259 130 R HN 0.908 nan 8.270 nan 0.000 0.477 131 H N 3.558 122.684 119.070 0.093 0.000 2.741 131 H HA -0.206 4.350 4.556 0.001 0.000 0.305 131 H C 0.182 175.589 175.328 0.131 0.000 1.169 131 H CA 0.818 56.942 56.048 0.127 0.000 1.144 131 H CB -0.744 29.089 29.762 0.118 0.000 1.397 131 H HN 0.529 nan 8.280 nan 0.000 0.409 132 L N -2.245 119.110 121.223 0.219 0.000 4.232 132 L HA -0.304 4.036 4.340 0.001 0.000 0.415 132 L C 0.134 177.105 176.870 0.169 0.000 1.168 132 L CA 2.019 56.983 54.840 0.207 0.000 0.966 132 L CB -0.751 41.434 42.059 0.210 0.000 2.052 132 L HN 0.540 nan 8.230 nan 0.000 0.887 133 K N -0.200 120.294 120.400 0.156 0.000 2.395 133 K HA 0.820 5.140 4.320 0.001 0.000 0.245 133 K C -0.277 176.373 176.600 0.084 0.000 1.017 133 K CA -0.486 55.877 56.287 0.126 0.000 0.852 133 K CB 1.615 34.194 32.500 0.132 0.000 1.311 133 K HN 0.228 nan 8.250 nan 0.000 0.452 134 N N -0.550 118.165 118.700 0.025 0.000 2.329 134 N HA 0.497 5.238 4.740 0.001 0.000 0.282 134 N C -1.562 173.901 175.510 -0.078 0.000 1.198 134 N CA -0.815 52.171 53.050 -0.106 0.000 0.790 134 N CB 1.372 39.641 38.487 -0.362 0.000 1.579 134 N HN 0.472 nan 8.380 nan 0.000 0.475 135 I N 0.894 121.406 120.570 -0.096 0.000 2.389 135 I HA 0.343 4.513 4.170 0.001 0.000 0.288 135 I C -0.431 175.689 176.117 0.005 0.000 0.999 135 I CA -0.418 60.840 61.300 -0.071 0.000 1.129 135 I CB 1.979 39.832 38.000 -0.244 0.000 1.288 135 I HN 0.556 nan 8.210 nan 0.000 0.444 136 T N 6.857 121.414 114.554 0.005 0.000 2.837 136 T HA 0.664 5.014 4.350 0.001 0.000 0.285 136 T C -0.612 174.145 174.700 0.096 0.000 0.984 136 T CA -0.263 61.828 62.100 -0.016 0.000 1.049 136 T CB 0.565 69.378 68.868 -0.092 0.000 0.947 136 T HN 0.357 nan 8.240 nan 0.000 0.472 137 F N -0.490 119.498 119.950 0.064 0.000 2.613 137 F HA 0.703 5.229 4.527 -0.002 0.000 0.310 137 F C -0.613 175.278 175.800 0.153 0.000 1.085 137 F CA -1.575 56.459 58.000 0.055 0.000 0.945 137 F CB 1.256 40.266 39.000 0.015 0.000 1.298 137 F HN 0.177 nan 8.300 nan 0.000 0.455 138 K N 2.444 123.001 120.400 0.262 0.000 2.174 138 K HA 0.336 4.656 4.320 0.001 0.000 0.275 138 K C 0.703 177.527 176.600 0.373 0.000 1.015 138 K CA -0.832 55.607 56.287 0.253 0.000 0.933 138 K CB 1.614 34.205 32.500 0.150 0.000 1.025 138 K HN 0.572 nan 8.250 nan 0.000 0.463 139 I N 2.663 123.445 120.570 0.353 0.000 2.163 139 I HA -0.282 3.888 4.170 0.001 0.000 0.243 139 I C 1.962 178.300 176.117 0.368 0.000 1.085 139 I CA 1.885 63.431 61.300 0.410 0.000 1.347 139 I CB -1.049 37.141 38.000 0.316 0.000 1.044 139 I HN 0.791 nan 8.210 nan 0.000 0.408 140 D N 0.268 120.816 120.400 0.246 0.000 2.265 140 D HA -0.214 4.426 4.640 0.001 0.000 0.208 140 D C 1.715 178.125 176.300 0.182 0.000 0.977 140 D CA 1.196 55.311 54.000 0.193 0.000 0.871 140 D CB -0.147 40.724 40.800 0.120 0.000 0.925 140 D HN 0.462 nan 8.370 nan 0.000 0.485 141 E N -0.060 120.248 120.200 0.180 0.000 2.060 141 E HA 0.033 4.383 4.350 0.001 0.000 0.189 141 E C 1.949 178.600 176.600 0.085 0.000 0.974 141 E CA 0.257 56.733 56.400 0.126 0.000 0.808 141 E CB -0.086 29.688 29.700 0.124 0.000 0.768 141 E HN 0.328 nan 8.360 nan 0.000 0.453 142 I N 0.787 121.396 120.570 0.066 0.000 3.241 142 I HA -0.135 4.035 4.170 0.001 0.000 0.280 142 I C -0.420 175.476 176.117 -0.369 0.000 1.320 142 I CA 0.665 61.853 61.300 -0.187 0.000 1.413 142 I CB 0.122 37.904 38.000 -0.363 0.000 1.060 142 I HN -0.004 nan 8.210 nan 0.000 0.500 143 Y N 0.000 120.318 120.300 0.030 0.000 2.660 143 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 143 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 143 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758