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 2z0j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRVGE ALIFKRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 R N 2.178 122.692 120.500 0.025 0.000 2.590 2 R HA 0.590 4.930 4.340 -0.000 0.000 0.274 2 R C -0.865 175.458 176.300 0.039 0.000 1.061 2 R CA -0.467 55.651 56.100 0.030 0.000 1.081 2 R CB 0.618 30.939 30.300 0.035 0.000 0.984 2 R HN 0.644 nan 8.270 nan 0.000 0.448 3 L N 3.056 124.303 121.223 0.039 0.000 2.376 3 L HA 0.420 4.759 4.340 -0.000 0.000 0.275 3 L C -0.807 176.095 176.870 0.053 0.000 0.987 3 L CA -0.258 54.609 54.840 0.046 0.000 0.828 3 L CB 1.370 43.451 42.059 0.038 0.000 1.249 3 L HN 0.586 nan 8.230 nan 0.000 0.409 4 R N 4.100 124.642 120.500 0.070 0.000 2.686 4 R HA 0.866 5.206 4.340 -0.000 0.000 0.283 4 R C -2.036 174.318 176.300 0.091 0.000 0.978 4 R CA -0.672 55.476 56.100 0.081 0.000 0.897 4 R CB 2.162 32.525 30.300 0.104 0.000 1.192 4 R HN 0.489 nan 8.270 nan 0.000 0.457 5 V N 3.304 123.269 119.914 0.086 0.000 2.531 5 V HA 0.298 4.417 4.120 -0.000 0.000 0.301 5 V C -1.139 175.017 176.094 0.103 0.000 1.034 5 V CA -0.843 61.510 62.300 0.087 0.000 0.865 5 V CB 1.926 33.787 31.823 0.065 0.000 0.995 5 V HN 0.771 nan 8.190 nan 0.000 0.424 6 D N 2.516 122.995 120.400 0.132 0.000 2.329 6 D HA 0.292 4.932 4.640 -0.000 0.000 0.232 6 D C 0.988 177.351 176.300 0.105 0.000 1.088 6 D CA -0.245 53.838 54.000 0.139 0.000 0.835 6 D CB 2.094 43.030 40.800 0.227 0.000 1.078 6 D HN 0.406 nan 8.370 nan 0.000 0.495 7 V N 1.175 121.139 119.914 0.084 0.000 2.913 7 V HA 0.113 4.233 4.120 -0.000 0.000 0.260 7 V C 0.712 176.848 176.094 0.069 0.000 1.098 7 V CA 0.832 63.175 62.300 0.071 0.000 1.121 7 V CB -0.466 31.394 31.823 0.062 0.000 0.714 7 V HN 0.397 nan 8.190 nan 0.000 0.487 8 I N -0.795 119.822 120.570 0.077 0.000 3.004 8 I HA 0.695 4.865 4.170 -0.000 0.000 0.305 8 I C -2.890 173.283 176.117 0.093 0.000 1.312 8 I CA -2.390 58.954 61.300 0.073 0.000 0.992 8 I CB 2.323 40.358 38.000 0.058 0.000 1.282 8 I HN -0.084 nan 8.210 nan 0.000 0.449 9 P HA 0.580 nan 4.420 nan 0.000 0.276 9 P C -1.174 176.178 177.300 0.087 0.000 1.261 9 P CA -0.433 62.736 63.100 0.116 0.000 0.800 9 P CB 0.734 32.497 31.700 0.104 0.000 1.066 10 G N -0.592 108.261 108.800 0.088 0.000 2.753 10 G HA2 0.175 4.134 3.960 -0.000 0.000 0.297 10 G HA3 0.175 4.134 3.960 -0.000 0.000 0.297 10 G C 0.223 175.116 174.900 -0.013 0.000 1.430 10 G CA -0.292 44.827 45.100 0.032 0.000 1.040 10 G HN 0.476 nan 8.290 nan 0.000 0.530 11 E N 0.429 120.547 120.200 -0.136 0.000 2.118 11 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 11 E C 1.057 177.510 176.600 -0.246 0.000 0.992 11 E CA 1.128 57.385 56.400 -0.239 0.000 0.804 11 E CB 0.064 29.499 29.700 -0.441 0.000 0.741 11 E HN 0.621 nan 8.360 nan 0.000 0.458 12 H N -0.464 118.625 119.070 0.032 0.000 2.539 12 H HA 0.151 4.707 4.556 -0.000 0.000 0.267 12 H C 0.468 175.783 175.328 -0.022 0.000 0.982 12 H CA 0.121 56.175 56.048 0.010 0.000 1.146 12 H CB -0.068 29.695 29.762 0.003 0.000 1.382 12 H HN 0.138 nan 8.280 nan 0.000 0.577 13 L N 1.224 122.471 121.223 0.040 0.000 2.456 13 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 13 L C 0.630 177.371 176.870 -0.215 0.000 1.189 13 L CA -0.342 54.440 54.840 -0.097 0.000 0.846 13 L CB 0.573 42.577 42.059 -0.091 0.000 1.111 13 L HN 0.092 nan 8.230 nan 0.000 0.475 14 A N 3.368 125.953 122.820 -0.392 0.000 2.380 14 A HA 0.770 5.089 4.320 -0.000 0.000 0.315 14 A C -1.587 175.584 177.584 -0.688 0.000 1.101 14 A CA -0.420 51.410 52.037 -0.345 0.000 0.771 14 A CB 1.096 20.019 19.000 -0.128 0.000 1.287 14 A HN 0.556 nan 8.150 nan 0.000 0.436 15 Y N 1.489 121.810 120.300 0.034 0.000 2.338 15 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 15 Y C -1.614 174.300 175.900 0.023 0.000 0.968 15 Y CA -1.723 56.397 58.100 0.033 0.000 1.123 15 Y CB 2.162 40.645 38.460 0.039 0.000 1.165 15 Y HN 0.587 nan 8.280 nan 0.000 0.452 16 P HA -0.046 nan 4.420 nan 0.000 0.227 16 P C -0.079 177.269 177.300 0.080 0.000 1.161 16 P CA 1.431 64.575 63.100 0.073 0.000 0.788 16 P CB 1.198 32.926 31.700 0.047 0.000 0.822 17 D N -1.295 119.176 120.400 0.118 0.000 3.208 17 D HA 0.104 4.744 4.640 -0.000 0.000 0.138 17 D C -0.622 175.764 176.300 0.143 0.000 1.289 17 D CA -0.098 53.970 54.000 0.113 0.000 1.530 17 D CB 0.213 41.081 40.800 0.113 0.000 1.601 17 D HN -0.345 nan 8.370 nan 0.000 0.238 18 V N 1.632 121.644 119.914 0.162 0.000 2.546 18 V HA 0.515 4.634 4.120 -0.000 0.000 0.284 18 V C -0.097 176.047 176.094 0.084 0.000 1.050 18 V CA -0.469 61.923 62.300 0.153 0.000 0.981 18 V CB 1.464 33.359 31.823 0.119 0.000 0.990 18 V HN 0.229 nan 8.190 nan 0.000 0.474 19 V N 6.208 126.141 119.914 0.032 0.000 2.531 19 V HA 0.432 4.551 4.120 -0.000 0.000 0.301 19 V C -0.348 175.722 176.094 -0.039 0.000 1.034 19 V CA -0.520 61.737 62.300 -0.071 0.000 0.865 19 V CB 1.790 33.447 31.823 -0.276 0.000 0.995 19 V HN 0.638 nan 8.190 nan 0.000 0.424 20 L N 5.429 126.634 121.223 -0.031 0.000 2.259 20 L HA 0.470 4.809 4.340 -0.000 0.000 0.288 20 L C -0.262 176.589 176.870 -0.032 0.000 1.051 20 L CA -0.430 54.400 54.840 -0.016 0.000 0.824 20 L CB 1.500 43.563 42.059 0.006 0.000 1.206 20 L HN 0.401 nan 8.230 nan 0.000 0.429 21 V N 4.807 124.698 119.914 -0.037 0.000 2.498 21 V HA 0.291 4.410 4.120 -0.000 0.000 0.279 21 V C 0.163 176.261 176.094 0.007 0.000 1.048 21 V CA -0.441 61.848 62.300 -0.017 0.000 0.967 21 V CB 1.778 33.601 31.823 -0.000 0.000 0.988 21 V HN 0.369 nan 8.190 nan 0.000 0.473 22 V N 3.989 123.925 119.914 0.036 0.000 2.444 22 V HA 0.501 4.620 4.120 -0.000 0.000 0.294 22 V C -0.638 175.501 176.094 0.076 0.000 1.022 22 V CA -0.402 61.929 62.300 0.051 0.000 0.850 22 V CB 1.883 33.733 31.823 0.044 0.000 0.992 22 V HN 0.947 nan 8.190 nan 0.000 0.426 23 D N 3.800 124.255 120.400 0.093 0.000 2.429 23 D HA 0.168 4.808 4.640 -0.000 0.000 0.255 23 D C 0.376 176.724 176.300 0.080 0.000 1.257 23 D CA -0.195 53.858 54.000 0.088 0.000 0.890 23 D CB 1.887 42.753 40.800 0.109 0.000 1.267 23 D HN 0.225 nan 8.370 nan 0.000 0.521 24 V N 3.095 123.049 119.914 0.067 0.000 2.427 24 V HA 0.122 4.242 4.120 -0.000 0.000 0.248 24 V C 0.882 177.005 176.094 0.049 0.000 1.051 24 V CA 1.199 63.539 62.300 0.067 0.000 1.048 24 V CB -0.009 31.858 31.823 0.074 0.000 0.666 24 V HN 0.504 nan 8.190 nan 0.000 0.456 25 I N 0.650 121.238 120.570 0.031 0.000 2.460 25 I HA 0.414 4.583 4.170 -0.000 0.000 0.277 25 I C 0.792 176.910 176.117 0.001 0.000 1.057 25 I CA -0.000 61.305 61.300 0.008 0.000 1.179 25 I CB 0.755 38.752 38.000 -0.005 0.000 1.329 25 I HN 0.092 nan 8.210 nan 0.000 0.478 26 R N 2.752 123.251 120.500 -0.001 0.000 2.612 26 R HA 0.273 4.613 4.340 -0.000 0.000 0.260 26 R C 2.024 178.344 176.300 0.033 0.000 0.943 26 R CA 0.465 56.565 56.100 0.000 0.000 1.036 26 R CB 0.474 30.747 30.300 -0.044 0.000 1.520 26 R HN 0.628 nan 8.270 nan 0.000 0.563 27 A N 1.412 124.260 122.820 0.047 0.000 1.915 27 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 27 A C 2.158 179.920 177.584 0.298 0.000 1.198 27 A CA 2.662 54.770 52.037 0.119 0.000 0.647 27 A CB -1.064 17.939 19.000 0.005 0.000 0.825 27 A HN 0.436 nan 8.150 nan 0.000 0.456 28 T N -4.062 110.645 114.554 0.255 0.000 2.985 28 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 28 T C 1.732 176.513 174.700 0.135 0.000 1.076 28 T CA 1.777 63.992 62.100 0.192 0.000 1.135 28 T CB -0.743 68.180 68.868 0.092 0.000 0.890 28 T HN 0.351 nan 8.240 nan 0.000 0.480 29 T N 2.224 116.851 114.554 0.121 0.000 2.737 29 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 29 T C 2.215 176.954 174.700 0.064 0.000 1.038 29 T CA 1.840 64.012 62.100 0.120 0.000 1.144 29 T CB -0.890 68.025 68.868 0.078 0.000 0.866 29 T HN 0.480 nan 8.240 nan 0.000 0.434 30 T N 2.107 116.667 114.554 0.009 0.000 2.746 30 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 30 T C 2.401 177.135 174.700 0.057 0.000 1.039 30 T CA 1.197 63.240 62.100 -0.095 0.000 1.142 30 T CB -0.617 68.201 68.868 -0.085 0.000 0.866 30 T HN 0.428 nan 8.240 nan 0.000 0.444 31 A N 1.610 124.580 122.820 0.250 0.000 1.892 31 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 31 A C 2.656 180.351 177.584 0.185 0.000 1.188 31 A CA 2.131 54.338 52.037 0.283 0.000 0.631 31 A CB -1.215 17.829 19.000 0.073 0.000 0.822 31 A HN 0.533 nan 8.150 nan 0.000 0.447 32 A N -0.477 122.437 122.820 0.156 0.000 1.933 32 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 32 A C 2.478 180.234 177.584 0.287 0.000 1.175 32 A CA 2.025 54.181 52.037 0.199 0.000 0.628 32 A CB -0.919 18.239 19.000 0.264 0.000 0.814 32 A HN 1.089 nan 8.150 nan 0.000 0.444 33 A N -1.137 121.838 122.820 0.258 0.000 1.898 33 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 33 A C 1.887 179.515 177.584 0.072 0.000 1.181 33 A CA 1.444 53.579 52.037 0.162 0.000 0.620 33 A CB -0.693 18.190 19.000 -0.196 0.000 0.819 33 A HN 0.424 nan 8.150 nan 0.000 0.442 34 F N 0.146 120.146 119.950 0.082 0.000 2.171 34 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 34 F C 2.111 177.945 175.800 0.056 0.000 1.090 34 F CA 0.930 58.962 58.000 0.054 0.000 1.293 34 F CB -0.459 38.572 39.000 0.053 0.000 1.013 34 F HN 0.098 nan 8.300 nan 0.000 0.486 35 L N -0.817 120.561 121.223 0.258 0.000 2.109 35 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 35 L C 2.489 179.435 176.870 0.125 0.000 1.086 35 L CA 0.997 55.928 54.840 0.153 0.000 0.760 35 L CB -0.607 41.515 42.059 0.106 0.000 0.910 35 L HN 0.013 nan 8.230 nan 0.000 0.437 36 E N 0.650 120.934 120.200 0.141 0.000 2.085 36 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 36 E C 2.100 178.766 176.600 0.110 0.000 0.994 36 E CA 1.465 57.936 56.400 0.117 0.000 0.801 36 E CB -0.100 29.708 29.700 0.179 0.000 0.743 36 E HN 0.419 nan 8.360 nan 0.000 0.453 37 A N -0.521 122.379 122.820 0.133 0.000 2.239 37 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 37 A C 1.628 179.274 177.584 0.104 0.000 1.171 37 A CA 1.315 53.423 52.037 0.119 0.000 0.768 37 A CB -0.267 18.820 19.000 0.145 0.000 0.790 37 A HN 0.312 nan 8.150 nan 0.000 0.478 38 G N -2.278 106.580 108.800 0.097 0.000 2.176 38 G HA2 0.121 4.080 3.960 -0.000 0.000 0.232 38 G HA3 0.121 4.080 3.960 -0.000 0.000 0.232 38 G C 0.470 175.404 174.900 0.057 0.000 0.986 38 G CA 0.189 45.329 45.100 0.066 0.000 0.643 38 G HN 1.622 nan 8.290 nan 0.000 0.522 39 A N 0.079 122.946 122.820 0.078 0.000 2.561 39 A HA 0.517 4.837 4.320 -0.000 0.000 0.234 39 A C 1.337 178.929 177.584 0.014 0.000 1.055 39 A CA 1.586 53.638 52.037 0.025 0.000 0.756 39 A CB 0.348 19.353 19.000 0.008 0.000 0.986 39 A HN 0.886 nan 8.150 nan 0.000 0.505 40 E N 0.994 121.183 120.200 -0.018 0.000 2.112 40 E HA 0.274 4.623 4.350 -0.000 0.000 0.190 40 E C 0.438 177.042 176.600 0.005 0.000 0.979 40 E CA 1.590 57.986 56.400 -0.007 0.000 0.814 40 E CB 0.048 29.735 29.700 -0.022 0.000 0.762 40 E HN 1.062 nan 8.360 nan 0.000 0.460 41 A N -0.534 122.272 122.820 -0.023 0.000 2.612 41 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 41 A C -1.723 175.858 177.584 -0.005 0.000 1.075 41 A CA -0.810 51.244 52.037 0.028 0.000 0.680 41 A CB 0.925 19.976 19.000 0.084 0.000 1.279 41 A HN 0.098 nan 8.150 nan 0.000 0.411 42 L N 1.224 122.528 121.223 0.136 0.000 2.341 42 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 42 L C -1.468 175.674 176.870 0.453 0.000 1.005 42 L CA -0.730 54.224 54.840 0.189 0.000 0.818 42 L CB 1.560 43.739 42.059 0.199 0.000 1.259 42 L HN 0.655 nan 8.230 nan 0.000 0.418 43 Y N 1.407 121.785 120.300 0.129 0.000 2.369 43 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 43 Y C -0.624 175.472 175.900 0.326 0.000 0.961 43 Y CA -1.324 56.834 58.100 0.096 0.000 1.186 43 Y CB 1.074 39.381 38.460 -0.256 0.000 1.139 43 Y HN 0.450 nan 8.280 nan 0.000 0.494 44 W N 3.603 125.072 121.300 0.281 0.000 2.308 44 W HA 0.415 5.075 4.660 -0.000 0.000 0.311 44 W C 0.334 177.057 176.519 0.340 0.000 1.088 44 W CA -1.211 56.303 57.345 0.282 0.000 1.309 44 W CB 1.124 30.800 29.460 0.361 0.000 1.229 44 W HN 0.410 nan 8.180 nan 0.000 0.427 45 T N 1.163 115.902 114.554 0.309 0.000 2.944 45 T HA 0.462 4.811 4.350 -0.000 0.000 0.284 45 T C -1.688 173.071 174.700 0.099 0.000 1.010 45 T CA -1.926 60.332 62.100 0.263 0.000 1.025 45 T CB 2.568 71.560 68.868 0.207 0.000 1.079 45 T HN 0.257 nan 8.240 nan 0.000 0.516 46 P HA 0.170 nan 4.420 nan 0.000 0.255 46 P C -0.030 177.206 177.300 -0.107 0.000 1.248 46 P CA -0.131 62.808 63.100 -0.269 0.000 0.807 46 P CB 0.117 31.460 31.700 -0.594 0.000 1.150 47 S N -1.495 114.185 115.700 -0.033 0.000 2.565 47 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 47 S C 0.404 175.033 174.600 0.048 0.000 1.153 47 S CA -0.767 57.429 58.200 -0.007 0.000 0.835 47 S CB 0.960 64.154 63.200 -0.009 0.000 1.122 47 S HN -0.118 nan 8.310 nan 0.000 0.462 48 L N 1.317 122.564 121.223 0.040 0.000 2.046 48 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 48 L C 2.404 179.360 176.870 0.143 0.000 1.077 48 L CA 2.066 56.962 54.840 0.093 0.000 0.747 48 L CB -0.956 41.107 42.059 0.007 0.000 0.896 48 L HN 0.839 nan 8.230 nan 0.000 0.432 49 E N 0.030 120.280 120.200 0.085 0.000 2.058 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 49 E C 2.322 178.980 176.600 0.097 0.000 0.997 49 E CA 1.684 58.131 56.400 0.079 0.000 0.801 49 E CB -0.606 29.119 29.700 0.040 0.000 0.746 49 E HN 0.756 nan 8.360 nan 0.000 0.450 50 S N 0.884 116.644 115.700 0.101 0.000 2.419 50 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 50 S C 2.178 176.935 174.600 0.262 0.000 1.016 50 S CA 1.037 59.319 58.200 0.136 0.000 0.974 50 S CB -0.147 63.128 63.200 0.124 0.000 0.786 50 S HN 0.284 nan 8.310 nan 0.000 0.492 51 A N 2.223 125.196 122.820 0.256 0.000 1.872 51 A HA 0.255 4.574 4.320 -0.000 0.000 0.214 51 A C 2.237 179.959 177.584 0.231 0.000 1.187 51 A CA 1.081 53.291 52.037 0.290 0.000 0.614 51 A CB -0.854 18.309 19.000 0.271 0.000 0.826 51 A HN 0.501 nan 8.150 nan 0.000 0.442 52 L N -0.409 120.928 121.223 0.190 0.000 2.261 52 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 52 L C 2.881 179.799 176.870 0.079 0.000 1.114 52 L CA 0.692 55.603 54.840 0.119 0.000 0.777 52 L CB -0.485 41.666 42.059 0.153 0.000 0.910 52 L HN 0.451 nan 8.230 nan 0.000 0.440 53 A N -0.346 122.517 122.820 0.073 0.000 2.070 53 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 53 A C 1.796 179.293 177.584 -0.145 0.000 1.159 53 A CA 1.291 53.291 52.037 -0.062 0.000 0.656 53 A CB -0.599 18.313 19.000 -0.146 0.000 0.800 53 A HN 0.392 nan 8.150 nan 0.000 0.453 54 F N 0.255 120.204 119.950 -0.003 0.000 2.797 54 F HA 0.064 4.590 4.527 -0.000 0.000 0.302 54 F C 2.084 177.852 175.800 -0.053 0.000 1.130 54 F CA 0.728 58.722 58.000 -0.009 0.000 1.387 54 F CB 0.046 39.050 39.000 0.007 0.000 1.107 54 F HN 0.355 nan 8.300 nan 0.000 0.577 55 K N 0.168 120.615 120.400 0.078 0.000 2.089 55 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 55 K C 0.642 177.245 176.600 0.004 0.000 1.048 55 K CA 2.261 58.552 56.287 0.007 0.000 0.926 55 K CB -0.387 32.109 32.500 -0.007 0.000 0.714 55 K HN 0.118 nan 8.250 nan 0.000 0.448 56 D N 1.010 121.415 120.400 0.008 0.000 2.325 56 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 56 D C -0.083 176.224 176.300 0.012 0.000 1.096 56 D CA 0.286 54.287 54.000 0.003 0.000 0.844 56 D CB 0.248 41.045 40.800 -0.004 0.000 0.925 56 D HN 0.441 nan 8.370 nan 0.000 0.513 57 E N 0.492 120.714 120.200 0.038 0.000 2.292 57 E HA 0.078 4.428 4.350 -0.000 0.000 0.258 57 E C -0.314 176.302 176.600 0.026 0.000 1.115 57 E CA -0.636 55.798 56.400 0.057 0.000 0.929 57 E CB 0.948 30.735 29.700 0.144 0.000 1.161 57 E HN -0.205 nan 8.360 nan 0.000 0.453 58 D N 1.644 122.055 120.400 0.018 0.000 2.608 58 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 58 D C -1.119 175.141 176.300 -0.068 0.000 1.123 58 D CA -0.044 53.943 54.000 -0.021 0.000 1.030 58 D CB -0.596 40.194 40.800 -0.016 0.000 1.093 58 D HN 0.229 nan 8.370 nan 0.000 0.497 59 V N -1.000 118.861 119.914 -0.089 0.000 3.159 59 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 59 V C -0.449 175.542 176.094 -0.170 0.000 1.190 59 V CA -1.046 61.149 62.300 -0.175 0.000 1.037 59 V CB 1.913 33.597 31.823 -0.231 0.000 1.060 59 V HN -0.153 nan 8.190 nan 0.000 0.437 60 V N 2.551 122.330 119.914 -0.225 0.000 2.427 60 V HA 0.504 4.623 4.120 -0.000 0.000 0.286 60 V C -0.465 175.466 176.094 -0.272 0.000 1.034 60 V CA -0.421 61.753 62.300 -0.209 0.000 0.893 60 V CB 1.257 32.952 31.823 -0.215 0.000 0.982 60 V HN 0.708 nan 8.190 nan 0.000 0.452 61 L N 4.942 125.998 121.223 -0.278 0.000 2.264 61 L HA 0.774 5.114 4.340 -0.000 0.000 0.289 61 L C 0.327 177.040 176.870 -0.261 0.000 1.044 61 L CA 0.246 54.812 54.840 -0.456 0.000 0.807 61 L CB 1.041 42.627 42.059 -0.789 0.000 1.192 61 L HN 0.815 nan 8.230 nan 0.000 0.425 62 A N 2.286 125.061 122.820 -0.074 0.000 2.413 62 A HA 1.016 5.335 4.320 -0.000 0.000 0.307 62 A C -0.053 177.807 177.584 0.461 0.000 1.087 62 A CA 0.180 52.374 52.037 0.262 0.000 0.750 62 A CB 1.771 20.908 19.000 0.227 0.000 1.296 62 A HN 0.900 nan 8.150 nan 0.000 0.423 63 G N 0.183 109.204 108.800 0.367 0.000 2.351 63 G HA2 0.618 4.577 3.960 -0.000 0.000 0.279 63 G HA3 0.618 4.577 3.960 -0.000 0.000 0.279 63 G C -1.510 173.337 174.900 -0.088 0.000 1.297 63 G CA 0.215 45.391 45.100 0.127 0.000 0.886 63 G HN 1.778 nan 8.290 nan 0.000 0.493 64 E N -1.764 118.319 120.200 -0.196 0.000 2.401 64 E HA 0.653 5.003 4.350 -0.000 0.000 0.280 64 E C -0.793 175.680 176.600 -0.211 0.000 1.039 64 E CA -0.339 55.938 56.400 -0.206 0.000 0.814 64 E CB 1.370 30.997 29.700 -0.121 0.000 1.275 64 E HN 1.262 nan 8.360 nan 0.000 0.448 65 T N -1.335 113.106 114.554 -0.189 0.000 2.879 65 T HA 0.602 4.951 4.350 -0.000 0.000 0.290 65 T C 0.820 175.456 174.700 -0.106 0.000 0.993 65 T CA -0.430 61.584 62.100 -0.143 0.000 0.975 65 T CB 1.131 69.910 68.868 -0.147 0.000 0.981 65 T HN 1.750 nan 8.240 nan 0.000 0.439 66 G N 1.449 110.200 108.800 -0.082 0.000 2.179 66 G HA2 0.120 4.080 3.960 -0.000 0.000 0.257 66 G HA3 0.120 4.080 3.960 -0.000 0.000 0.257 66 G C 1.252 176.114 174.900 -0.064 0.000 1.010 66 G CA 0.770 45.831 45.100 -0.065 0.000 0.736 66 G HN 2.497 nan 8.290 nan 0.000 0.513 67 G N -2.022 106.734 108.800 -0.073 0.000 2.205 67 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.261 67 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.261 67 G C 0.374 175.230 174.900 -0.074 0.000 0.980 67 G CA 0.779 45.838 45.100 -0.069 0.000 0.632 67 G HN 1.411 nan 8.290 nan 0.000 0.533 68 L N 0.205 121.379 121.223 -0.082 0.000 2.331 68 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 68 L C 0.839 177.645 176.870 -0.106 0.000 1.022 68 L CA -1.098 53.694 54.840 -0.079 0.000 0.812 68 L CB 1.580 43.600 42.059 -0.066 0.000 1.257 68 L HN 0.115 nan 8.230 nan 0.000 0.435 69 K N 2.339 122.689 120.400 -0.082 0.000 2.489 69 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 69 K C -2.328 174.188 176.600 -0.139 0.000 1.000 69 K CA -1.042 55.191 56.287 -0.091 0.000 1.012 69 K CB 0.603 33.097 32.500 -0.010 0.000 0.903 69 K HN 0.216 nan 8.250 nan 0.000 0.485 70 P HA 0.105 nan 4.420 nan 0.000 0.275 70 P C -2.266 174.994 177.300 -0.067 0.000 1.228 70 P CA -1.305 61.629 63.100 -0.277 0.000 0.786 70 P CB 0.760 32.058 31.700 -0.670 0.000 0.927 71 P HA -0.148 nan 4.420 nan 0.000 0.216 71 P C 0.992 178.353 177.300 0.102 0.000 1.157 71 P CA 1.677 64.799 63.100 0.035 0.000 0.880 71 P CB 0.022 31.733 31.700 0.020 0.000 0.791 72 R N -2.561 118.040 120.500 0.168 0.000 2.323 72 R HA 0.093 4.433 4.340 -0.000 0.000 0.198 72 R C 0.285 176.757 176.300 0.287 0.000 0.988 72 R CA -0.002 56.220 56.100 0.203 0.000 1.041 72 R CB -0.297 30.116 30.300 0.189 0.000 0.926 72 R HN 0.200 nan 8.270 nan 0.000 0.476 73 F N 0.478 120.430 119.950 0.003 0.000 2.370 73 F HA 0.081 4.608 4.527 -0.000 0.000 0.324 73 F C 1.589 177.391 175.800 0.004 0.000 1.116 73 F CA -1.121 56.882 58.000 0.003 0.000 1.123 73 F CB 0.672 39.673 39.000 0.001 0.000 1.238 73 F HN -0.159 nan 8.300 nan 0.000 0.536 74 D N 0.677 121.133 120.400 0.094 0.000 2.183 74 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 74 D C 0.320 176.680 176.300 0.099 0.000 0.962 74 D CA 1.280 55.316 54.000 0.060 0.000 0.849 74 D CB 0.424 41.220 40.800 -0.007 0.000 0.978 74 D HN 0.165 nan 8.370 nan 0.000 0.488 75 L N -0.651 120.664 121.223 0.153 0.000 2.376 75 L HA 0.512 4.852 4.340 -0.000 0.000 0.258 75 L C 0.859 177.841 176.870 0.188 0.000 1.013 75 L CA -1.031 53.906 54.840 0.160 0.000 0.822 75 L CB 2.366 44.555 42.059 0.217 0.000 1.388 75 L HN -0.115 nan 8.230 nan 0.000 0.413 76 G N -0.549 108.313 108.800 0.103 0.000 2.666 76 G HA2 0.045 4.005 3.960 -0.000 0.000 0.207 76 G HA3 0.045 4.005 3.960 -0.000 0.000 0.207 76 G C 0.034 174.970 174.900 0.060 0.000 1.481 76 G CA -0.058 45.073 45.100 0.052 0.000 1.071 76 G HN 0.608 nan 8.290 nan 0.000 0.572 77 N N -0.962 117.732 118.700 -0.011 0.000 2.275 77 N HA 0.115 4.855 4.740 -0.000 0.000 0.236 77 N C 0.185 175.628 175.510 -0.112 0.000 1.154 77 N CA -0.244 52.788 53.050 -0.029 0.000 0.866 77 N CB 0.339 38.802 38.487 -0.040 0.000 1.093 77 N HN 0.283 nan 8.380 nan 0.000 0.515 78 S N 0.846 116.456 115.700 -0.150 0.000 2.510 78 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 78 S C -1.347 173.003 174.600 -0.417 0.000 1.284 78 S CA -1.200 56.854 58.200 -0.243 0.000 1.059 78 S CB 0.835 63.908 63.200 -0.212 0.000 0.901 78 S HN 0.204 nan 8.310 nan 0.000 0.491 79 P HA -0.047 nan 4.420 nan 0.000 0.222 79 P C 1.292 177.857 177.300 -1.225 0.000 1.153 79 P CA 0.534 63.128 63.100 -0.842 0.000 0.798 79 P CB 0.162 31.379 31.700 -0.804 0.000 0.796 80 R N 0.759 120.564 120.500 -1.159 0.000 2.075 80 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 80 R C 2.250 178.268 176.300 -0.471 0.000 1.126 80 R CA 1.354 56.920 56.100 -0.890 0.000 0.963 80 R CB -0.199 29.824 30.300 -0.462 0.000 0.858 80 R HN 0.159 nan 8.270 nan 0.000 0.435 81 E N -0.251 119.722 120.200 -0.378 0.000 2.150 81 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 81 E C 1.883 178.320 176.600 -0.273 0.000 0.985 81 E CA 0.896 57.154 56.400 -0.237 0.000 0.814 81 E CB -0.010 29.591 29.700 -0.165 0.000 0.752 81 E HN 0.398 nan 8.360 nan 0.000 0.466 82 A N 1.482 124.001 122.820 -0.501 0.000 1.877 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 82 A C 2.181 179.518 177.584 -0.413 0.000 1.186 82 A CA 1.010 52.570 52.037 -0.794 0.000 0.620 82 A CB -0.563 17.495 19.000 -1.570 0.000 0.822 82 A HN 0.228 nan 8.150 nan 0.000 0.443 83 L N 0.799 121.817 121.223 -0.343 0.000 2.127 83 L HA -0.115 4.224 4.340 -0.000 0.000 0.211 83 L C 2.263 179.116 176.870 -0.028 0.000 1.089 83 L CA 2.561 57.337 54.840 -0.107 0.000 0.757 83 L CB -0.312 41.730 42.059 -0.029 0.000 0.899 83 L HN 0.467 nan 8.230 nan 0.000 0.434 84 S N -1.494 114.170 115.700 -0.059 0.000 2.572 84 S HA 0.515 4.985 4.470 -0.000 0.000 0.228 84 S C 0.801 175.408 174.600 0.010 0.000 0.963 84 S CA -0.182 58.012 58.200 -0.010 0.000 0.939 84 S CB -0.413 62.775 63.200 -0.020 0.000 0.804 84 S HN 0.383 nan 8.310 nan 0.000 0.480 85 A N 1.595 124.435 122.820 0.032 0.000 2.322 85 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 85 A C 0.261 177.898 177.584 0.089 0.000 1.094 85 A CA -0.521 51.567 52.037 0.085 0.000 0.807 85 A CB 0.282 19.402 19.000 0.199 0.000 1.047 85 A HN 0.350 nan 8.150 nan 0.000 0.487 86 Q N 1.438 121.278 119.800 0.067 0.000 2.553 86 Q HA 0.283 4.623 4.340 -0.000 0.000 0.221 86 Q C 0.522 176.547 176.000 0.042 0.000 1.219 86 Q CA 0.127 55.958 55.803 0.046 0.000 0.955 86 Q CB 0.329 29.083 28.738 0.027 0.000 1.399 86 Q HN 0.886 nan 8.270 nan 0.000 0.551 87 V N -2.102 117.846 119.914 0.057 0.000 3.337 87 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 87 V C 0.720 176.825 176.094 0.019 0.000 1.505 87 V CA -0.376 61.941 62.300 0.027 0.000 1.072 87 V CB 0.209 32.069 31.823 0.061 0.000 0.929 87 V HN 0.376 nan 8.190 nan 0.000 0.455 88 A N 1.282 124.119 122.820 0.029 0.000 2.566 88 A HA 0.461 4.781 4.320 -0.000 0.000 0.245 88 A C 1.786 179.371 177.584 0.003 0.000 1.056 88 A CA 1.140 53.191 52.037 0.023 0.000 0.757 88 A CB -0.805 18.209 19.000 0.024 0.000 0.979 88 A HN 2.131 nan 8.150 nan 0.000 0.508 89 G N 1.971 110.770 108.800 -0.001 0.000 2.189 89 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.267 89 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.267 89 G C 0.485 175.364 174.900 -0.036 0.000 0.975 89 G CA 0.708 45.800 45.100 -0.012 0.000 0.644 89 G HN 0.841 nan 8.290 nan 0.000 0.537 90 R N -0.460 120.008 120.500 -0.054 0.000 2.596 90 R HA 0.653 4.992 4.340 -0.000 0.000 0.267 90 R C 0.114 176.320 176.300 -0.157 0.000 1.026 90 R CA -0.799 55.241 56.100 -0.100 0.000 1.087 90 R CB 1.094 31.327 30.300 -0.111 0.000 1.132 90 R HN 0.134 nan 8.270 nan 0.000 0.531 91 V N 1.868 121.644 119.914 -0.231 0.000 2.439 91 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 91 V C -0.097 175.748 176.094 -0.416 0.000 1.039 91 V CA -0.624 61.449 62.300 -0.377 0.000 0.913 91 V CB 1.792 33.266 31.823 -0.581 0.000 0.983 91 V HN 0.348 nan 8.190 nan 0.000 0.460 92 V N 6.063 125.721 119.914 -0.426 0.000 2.357 92 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 92 V C -0.063 175.819 176.094 -0.353 0.000 1.018 92 V CA -0.625 61.397 62.300 -0.464 0.000 0.841 92 V CB 1.808 33.191 31.823 -0.732 0.000 0.991 92 V HN 0.593 nan 8.190 nan 0.000 0.437 93 V N 6.852 126.560 119.914 -0.343 0.000 2.432 93 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 93 V C 0.134 176.160 176.094 -0.115 0.000 1.043 93 V CA -0.068 62.093 62.300 -0.231 0.000 0.925 93 V CB 1.278 32.895 31.823 -0.343 0.000 0.985 93 V HN 0.815 nan 8.190 nan 0.000 0.466 94 M N 3.980 123.581 119.600 0.001 0.000 2.393 94 M HA 0.465 4.945 4.480 -0.000 0.000 0.316 94 M C -0.450 175.780 176.300 -0.116 0.000 1.087 94 M CA -0.130 55.148 55.300 -0.038 0.000 0.937 94 M CB 2.232 34.768 32.600 -0.107 0.000 1.668 94 M HN 0.587 nan 8.290 nan 0.000 0.438 95 S N 1.988 117.694 115.700 0.011 0.000 2.659 95 S HA 0.755 5.225 4.470 -0.000 0.000 0.312 95 S C -0.957 173.570 174.600 -0.121 0.000 1.114 95 S CA -0.362 57.820 58.200 -0.029 0.000 1.063 95 S CB 1.070 64.365 63.200 0.160 0.000 0.996 95 S HN 0.730 nan 8.310 nan 0.000 0.478 96 T N 3.360 117.781 114.554 -0.221 0.000 2.887 96 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 96 T C 1.217 175.830 174.700 -0.144 0.000 1.087 96 T CA -0.695 61.288 62.100 -0.195 0.000 1.009 96 T CB 1.307 70.025 68.868 -0.250 0.000 1.203 96 T HN 0.472 nan 8.240 nan 0.000 0.518 97 T N 1.654 116.142 114.554 -0.110 0.000 2.788 97 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 97 T C 1.352 176.019 174.700 -0.055 0.000 1.044 97 T CA 1.250 63.304 62.100 -0.077 0.000 1.139 97 T CB -0.097 68.733 68.868 -0.063 0.000 0.867 97 T HN 0.497 nan 8.240 nan 0.000 0.454 98 N N -0.381 118.288 118.700 -0.052 0.000 2.529 98 N HA 0.137 4.876 4.740 -0.000 0.000 0.231 98 N C 2.141 177.656 175.510 0.008 0.000 1.072 98 N CA 0.716 53.758 53.050 -0.014 0.000 0.854 98 N CB -0.488 37.998 38.487 -0.001 0.000 1.465 98 N HN 0.381 nan 8.380 nan 0.000 0.452 99 G N 1.504 110.293 108.800 -0.018 0.000 2.421 99 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 99 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 99 G C 1.628 176.581 174.900 0.088 0.000 1.171 99 G CA 2.085 47.216 45.100 0.053 0.000 0.775 99 G HN 0.450 nan 8.290 nan 0.000 0.543 100 T N -0.481 113.969 114.554 -0.174 0.000 2.867 100 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 100 T C 2.138 177.000 174.700 0.271 0.000 1.057 100 T CA 1.483 63.576 62.100 -0.012 0.000 1.136 100 T CB -0.192 68.512 68.868 -0.273 0.000 0.874 100 T HN 0.354 nan 8.240 nan 0.000 0.466 101 K N 1.337 121.818 120.400 0.136 0.000 2.155 101 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 101 K C 2.810 179.529 176.600 0.198 0.000 1.052 101 K CA 0.944 57.322 56.287 0.152 0.000 0.948 101 K CB -0.363 32.174 32.500 0.061 0.000 0.728 101 K HN 0.448 nan 8.250 nan 0.000 0.448 102 A N 1.892 124.818 122.820 0.176 0.000 1.902 102 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 102 A C 2.427 180.124 177.584 0.188 0.000 1.181 102 A CA 1.779 53.912 52.037 0.159 0.000 0.623 102 A CB -0.626 18.455 19.000 0.135 0.000 0.818 102 A HN 0.307 nan 8.150 nan 0.000 0.443 103 A N -1.133 121.859 122.820 0.286 0.000 1.877 103 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 103 A C 2.080 179.779 177.584 0.192 0.000 1.186 103 A CA 1.576 53.784 52.037 0.285 0.000 0.620 103 A CB -0.996 18.316 19.000 0.520 0.000 0.822 103 A HN 0.680 nan 8.150 nan 0.000 0.443 104 H N -0.555 118.646 119.070 0.220 0.000 2.353 104 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 104 H C 2.588 177.987 175.328 0.118 0.000 1.090 104 H CA 1.524 57.665 56.048 0.155 0.000 1.327 104 H CB -0.261 29.581 29.762 0.134 0.000 1.383 104 H HN 0.538 nan 8.280 nan 0.000 0.508 105 A N 1.169 124.125 122.820 0.226 0.000 1.902 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 105 A C 2.699 180.395 177.584 0.186 0.000 1.181 105 A CA 1.753 53.898 52.037 0.180 0.000 0.623 105 A CB -0.801 18.298 19.000 0.165 0.000 0.818 105 A HN 0.448 nan 8.150 nan 0.000 0.443 106 A N -0.221 122.668 122.820 0.114 0.000 1.898 106 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 106 A C 2.416 180.041 177.584 0.070 0.000 1.181 106 A CA 1.859 53.903 52.037 0.012 0.000 0.620 106 A CB -0.960 17.914 19.000 -0.211 0.000 0.819 106 A HN 1.143 nan 8.150 nan 0.000 0.442 107 A N -0.538 122.308 122.820 0.043 0.000 2.178 107 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 107 A C 2.101 179.704 177.584 0.033 0.000 1.157 107 A CA 1.394 53.433 52.037 0.003 0.000 0.689 107 A CB -0.543 18.413 19.000 -0.074 0.000 0.787 107 A HN 0.569 nan 8.150 nan 0.000 0.465 108 R N -0.300 120.252 120.500 0.085 0.000 2.115 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 108 R C 1.682 178.028 176.300 0.077 0.000 1.111 108 R CA 2.007 58.158 56.100 0.084 0.000 0.976 108 R CB -0.042 30.322 30.300 0.107 0.000 0.870 108 R HN 0.635 nan 8.270 nan 0.000 0.445 109 T N -4.376 110.245 114.554 0.112 0.000 2.992 109 T HA 0.400 4.750 4.350 -0.000 0.000 0.255 109 T C 0.444 175.200 174.700 0.093 0.000 0.938 109 T CA 0.062 62.220 62.100 0.097 0.000 0.895 109 T CB 0.266 69.200 68.868 0.109 0.000 1.221 109 T HN 0.185 nan 8.240 nan 0.000 0.512 110 A N 1.841 124.732 122.820 0.117 0.000 2.483 110 A HA 0.421 4.741 4.320 -0.000 0.000 0.238 110 A C 1.284 178.851 177.584 -0.029 0.000 1.070 110 A CA -0.155 51.929 52.037 0.079 0.000 0.770 110 A CB 0.328 19.354 19.000 0.043 0.000 1.008 110 A HN 0.418 nan 8.150 nan 0.000 0.497 111 K N -0.056 120.297 120.400 -0.078 0.000 2.116 111 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 111 K C -0.187 176.089 176.600 -0.539 0.000 1.052 111 K CA 0.956 57.060 56.287 -0.304 0.000 0.952 111 K CB -0.011 32.289 32.500 -0.332 0.000 0.729 111 K HN 0.800 nan 8.250 nan 0.000 0.446 112 H N -0.759 118.313 119.070 0.003 0.000 2.865 112 H HA 0.290 4.846 4.556 -0.001 0.000 0.362 112 H C -1.287 174.034 175.328 -0.011 0.000 1.114 112 H CA -0.709 55.333 56.048 -0.010 0.000 1.208 112 H CB 1.973 31.735 29.762 -0.000 0.000 1.727 112 H HN -0.266 nan 8.280 nan 0.000 0.534 113 V N 4.432 124.406 119.914 0.100 0.000 2.483 113 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 113 V C -0.656 175.529 176.094 0.152 0.000 1.027 113 V CA -0.672 61.681 62.300 0.087 0.000 0.855 113 V CB 1.726 33.590 31.823 0.070 0.000 0.995 113 V HN 0.361 nan 8.190 nan 0.000 0.424 114 L N 5.390 126.671 121.223 0.096 0.000 2.342 114 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 114 L C -0.326 176.520 176.870 -0.040 0.000 1.008 114 L CA -0.391 54.484 54.840 0.058 0.000 0.818 114 L CB 1.865 43.938 42.059 0.023 0.000 1.296 114 L HN 0.435 nan 8.230 nan 0.000 0.427 115 L N 2.727 123.852 121.223 -0.163 0.000 2.257 115 L HA 0.793 5.132 4.340 -0.000 0.000 0.290 115 L C 0.022 176.819 176.870 -0.122 0.000 1.044 115 L CA -0.402 54.275 54.840 -0.272 0.000 0.810 115 L CB 1.158 42.847 42.059 -0.616 0.000 1.193 115 L HN 0.749 nan 8.230 nan 0.000 0.425 116 A N 2.930 125.716 122.820 -0.057 0.000 2.380 116 A HA 0.943 5.262 4.320 -0.000 0.000 0.315 116 A C -0.331 177.264 177.584 0.019 0.000 1.101 116 A CA -0.361 51.668 52.037 -0.014 0.000 0.771 116 A CB 1.915 20.912 19.000 -0.004 0.000 1.287 116 A HN 0.697 nan 8.150 nan 0.000 0.436 117 S N -0.109 115.612 115.700 0.036 0.000 2.672 117 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 117 S C 0.389 175.021 174.600 0.053 0.000 1.171 117 S CA -0.603 57.638 58.200 0.068 0.000 0.817 117 S CB 0.168 63.441 63.200 0.121 0.000 1.150 117 S HN 0.533 nan 8.310 nan 0.000 0.478 118 L N -0.091 121.175 121.223 0.072 0.000 2.093 118 L HA -0.019 4.320 4.340 -0.000 0.000 0.208 118 L C 2.391 179.277 176.870 0.026 0.000 1.085 118 L CA 1.612 56.477 54.840 0.043 0.000 0.755 118 L CB -0.577 41.528 42.059 0.077 0.000 0.904 118 L HN 0.843 nan 8.230 nan 0.000 0.435 119 Y N 2.275 122.526 120.300 -0.081 0.000 2.207 119 Y HA -0.245 4.304 4.550 -0.000 0.000 0.287 119 Y C 1.929 177.752 175.900 -0.128 0.000 1.156 119 Y CA 1.744 59.772 58.100 -0.120 0.000 1.182 119 Y CB -0.167 38.258 38.460 -0.058 0.000 0.979 119 Y HN 0.414 nan 8.280 nan 0.000 0.521 120 N N -0.149 118.499 118.700 -0.087 0.000 2.338 120 N HA 0.225 4.965 4.740 -0.000 0.000 0.251 120 N C 1.005 176.428 175.510 -0.144 0.000 1.199 120 N CA 0.489 53.419 53.050 -0.201 0.000 0.879 120 N CB -0.517 37.886 38.487 -0.140 0.000 1.159 120 N HN 0.273 nan 8.380 nan 0.000 0.514 121 A N 0.813 123.538 122.820 -0.160 0.000 1.883 121 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 121 A C 1.835 179.352 177.584 -0.111 0.000 1.186 121 A CA 1.477 53.443 52.037 -0.119 0.000 0.624 121 A CB -1.095 17.836 19.000 -0.115 0.000 0.822 121 A HN 0.619 nan 8.150 nan 0.000 0.444 122 H N -1.173 117.657 119.070 -0.401 0.000 2.363 122 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 122 H C 2.548 177.777 175.328 -0.165 0.000 1.074 122 H CA 0.557 56.259 56.048 -0.575 0.000 1.354 122 H CB 0.020 29.401 29.762 -0.636 0.000 1.397 122 H HN 0.577 nan 8.280 nan 0.000 0.516 123 A N 1.316 124.137 122.820 0.001 0.000 1.898 123 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 123 A C 2.551 180.145 177.584 0.016 0.000 1.181 123 A CA 1.280 53.323 52.037 0.011 0.000 0.620 123 A CB -0.759 18.217 19.000 -0.040 0.000 0.819 123 A HN 0.448 nan 8.150 nan 0.000 0.442 124 A N -0.120 122.696 122.820 -0.006 0.000 1.902 124 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 124 A C 2.491 180.100 177.584 0.041 0.000 1.181 124 A CA 2.034 54.074 52.037 0.006 0.000 0.623 124 A CB -0.963 18.033 19.000 -0.008 0.000 0.818 124 A HN 1.016 nan 8.150 nan 0.000 0.443 125 A N -0.290 122.578 122.820 0.079 0.000 1.898 125 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 125 A C 2.235 179.906 177.584 0.146 0.000 1.181 125 A CA 1.421 53.544 52.037 0.144 0.000 0.620 125 A CB -0.432 18.738 19.000 0.283 0.000 0.819 125 A HN 0.540 nan 8.150 nan 0.000 0.442 126 R N -1.200 119.399 120.500 0.166 0.000 2.081 126 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 126 R C 2.088 178.419 176.300 0.051 0.000 1.131 126 R CA 1.419 57.592 56.100 0.122 0.000 0.960 126 R CB -0.498 29.885 30.300 0.138 0.000 0.856 126 R HN 0.485 nan 8.270 nan 0.000 0.436 127 L N 0.676 121.918 121.223 0.032 0.000 2.056 127 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 127 L C 2.239 179.092 176.870 -0.028 0.000 1.078 127 L CA 1.779 56.615 54.840 -0.007 0.000 0.749 127 L CB -0.562 41.489 42.059 -0.013 0.000 0.901 127 L HN 0.114 nan 8.230 nan 0.000 0.433 128 A N -0.280 122.539 122.820 -0.002 0.000 1.883 128 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 128 A C 2.525 180.102 177.584 -0.011 0.000 1.186 128 A CA 2.007 54.041 52.037 -0.006 0.000 0.624 128 A CB -0.657 18.359 19.000 0.026 0.000 0.822 128 A HN 0.497 nan 8.150 nan 0.000 0.444 129 R N -0.350 120.154 120.500 0.007 0.000 2.115 129 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 129 R C 2.150 178.437 176.300 -0.022 0.000 1.111 129 R CA 1.580 57.679 56.100 -0.002 0.000 0.976 129 R CB -0.255 30.047 30.300 0.003 0.000 0.870 129 R HN 0.721 nan 8.270 nan 0.000 0.445 130 E N 0.141 120.323 120.200 -0.030 0.000 2.106 130 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 130 E C 1.626 178.182 176.600 -0.075 0.000 0.984 130 E CA 1.108 57.482 56.400 -0.044 0.000 0.806 130 E CB 0.057 29.733 29.700 -0.040 0.000 0.750 130 E HN 0.406 nan 8.360 nan 0.000 0.458 131 L N 0.488 121.634 121.223 -0.128 0.000 2.341 131 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 131 L C 1.213 178.008 176.870 -0.125 0.000 1.115 131 L CA -0.050 54.645 54.840 -0.242 0.000 0.820 131 L CB -0.161 41.567 42.059 -0.552 0.000 0.944 131 L HN 0.037 nan 8.230 nan 0.000 0.452 132 A N 0.289 123.083 122.820 -0.043 0.000 2.407 132 A HA 0.327 4.647 4.320 -0.000 0.000 0.248 132 A C 1.109 178.714 177.584 0.035 0.000 1.082 132 A CA 0.495 52.550 52.037 0.030 0.000 0.785 132 A CB 0.287 19.306 19.000 0.031 0.000 1.020 132 A HN 0.360 nan 8.150 nan 0.000 0.489 133 T N -2.014 112.575 114.554 0.058 0.000 2.989 133 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 133 T C 0.889 175.611 174.700 0.037 0.000 0.981 133 T CA 0.686 62.811 62.100 0.043 0.000 0.980 133 T CB -0.069 68.829 68.868 0.050 0.000 1.133 133 T HN 0.802 nan 8.240 nan 0.000 0.489 134 E N 0.393 120.620 120.200 0.046 0.000 2.535 134 E HA 0.347 4.696 4.350 -0.000 0.000 0.216 134 E C 0.325 176.951 176.600 0.044 0.000 0.845 134 E CA -0.372 56.051 56.400 0.039 0.000 1.306 134 E CB 0.803 30.524 29.700 0.036 0.000 1.291 134 E HN 0.486 nan 8.360 nan 0.000 0.635 135 E N 0.631 120.866 120.200 0.059 0.000 2.378 135 E HA 0.346 4.696 4.350 -0.000 0.000 0.283 135 E C -1.936 174.711 176.600 0.078 0.000 0.979 135 E CA -0.745 55.694 56.400 0.066 0.000 0.795 135 E CB 2.632 32.379 29.700 0.077 0.000 1.221 135 E HN 0.008 nan 8.360 nan 0.000 0.428 136 V N 2.514 122.469 119.914 0.070 0.000 2.357 136 V HA 0.735 4.854 4.120 -0.000 0.000 0.284 136 V C -0.205 175.937 176.094 0.081 0.000 1.018 136 V CA -0.314 62.027 62.300 0.070 0.000 0.841 136 V CB 1.043 32.899 31.823 0.053 0.000 0.991 136 V HN 0.720 nan 8.190 nan 0.000 0.437 137 A N 6.291 129.167 122.820 0.094 0.000 2.337 137 A HA 0.919 5.239 4.320 -0.000 0.000 0.329 137 A C -0.768 176.849 177.584 0.055 0.000 1.146 137 A CA -0.580 51.527 52.037 0.116 0.000 0.800 137 A CB 0.918 20.056 19.000 0.232 0.000 1.220 137 A HN 0.763 nan 8.150 nan 0.000 0.472 138 I N 2.165 122.770 120.570 0.059 0.000 2.389 138 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 138 I C -0.975 175.162 176.117 0.033 0.000 0.999 138 I CA -0.617 60.701 61.300 0.030 0.000 1.129 138 I CB 1.777 39.800 38.000 0.039 0.000 1.288 138 I HN 0.530 nan 8.210 nan 0.000 0.444 139 L N 7.843 129.059 121.223 -0.012 0.000 2.276 139 L HA 0.509 4.848 4.340 -0.000 0.000 0.286 139 L C -0.601 176.289 176.870 0.033 0.000 1.024 139 L CA -0.117 54.727 54.840 0.007 0.000 0.826 139 L CB 0.802 42.799 42.059 -0.103 0.000 1.211 139 L HN 0.624 nan 8.230 nan 0.000 0.422 140 C N 4.322 123.656 119.300 0.058 0.000 2.435 140 C HA 0.561 5.021 4.460 -0.000 0.000 0.375 140 C C 1.851 176.880 174.990 0.064 0.000 1.281 140 C CA 0.000 59.053 59.018 0.058 0.000 1.963 140 C CB 0.353 28.129 27.740 0.060 0.000 2.490 140 C HN 1.021 nan 8.230 nan 0.000 0.557 141 A N 3.169 126.028 122.820 0.065 0.000 1.968 141 A HA 0.405 4.724 4.320 -0.000 0.000 0.217 141 A C 1.597 179.212 177.584 0.052 0.000 1.169 141 A CA 1.454 53.530 52.037 0.066 0.000 0.638 141 A CB -1.110 17.934 19.000 0.072 0.000 0.812 141 A HN 1.909 nan 8.150 nan 0.000 0.446 142 G N -0.707 108.120 108.800 0.046 0.000 2.578 142 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.275 142 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.275 142 G C 0.019 174.935 174.900 0.026 0.000 1.271 142 G CA 0.547 45.669 45.100 0.036 0.000 0.941 142 G HN 1.045 nan 8.290 nan 0.000 0.564 143 K N 0.360 120.772 120.400 0.020 0.000 2.588 143 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 143 K C -0.043 176.563 176.600 0.011 0.000 0.972 143 K CA 0.130 56.423 56.287 0.011 0.000 0.821 143 K CB 0.734 33.236 32.500 0.003 0.000 1.249 143 K HN 0.778 nan 8.250 nan 0.000 0.442 144 E N 2.435 122.641 120.200 0.009 0.000 2.238 144 E HA -0.285 4.065 4.350 -0.000 0.000 0.219 144 E C 0.496 177.103 176.600 0.013 0.000 1.275 144 E CA 1.027 57.432 56.400 0.008 0.000 0.714 144 E CB -1.359 28.342 29.700 0.002 0.000 1.154 144 E HN 1.114 nan 8.360 nan 0.000 0.363 145 G N -0.300 108.512 108.800 0.019 0.000 2.176 145 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.253 145 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.253 145 G C 0.158 175.073 174.900 0.025 0.000 0.979 145 G CA 0.330 45.444 45.100 0.023 0.000 0.641 145 G HN 0.295 nan 8.290 nan 0.000 0.530 146 R N 0.162 120.676 120.500 0.023 0.000 2.670 146 R HA 0.724 5.063 4.340 -0.000 0.000 0.289 146 R C 0.391 176.708 176.300 0.028 0.000 0.965 146 R CA -0.094 56.021 56.100 0.024 0.000 0.899 146 R CB 1.747 32.059 30.300 0.019 0.000 1.173 146 R HN 0.471 nan 8.270 nan 0.000 0.456 147 A N 1.254 124.093 122.820 0.033 0.000 2.351 147 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 147 A C 0.184 177.788 177.584 0.033 0.000 1.087 147 A CA -0.176 51.884 52.037 0.038 0.000 0.798 147 A CB 0.665 19.692 19.000 0.045 0.000 1.033 147 A HN 0.770 nan 8.150 nan 0.000 0.488 148 G N 0.052 108.873 108.800 0.035 0.000 2.379 148 G HA2 0.458 4.418 3.960 -0.000 0.000 0.327 148 G HA3 0.458 4.418 3.960 -0.000 0.000 0.327 148 G C 0.486 175.406 174.900 0.034 0.000 1.145 148 G CA -0.392 44.724 45.100 0.027 0.000 0.905 148 G HN 0.849 nan 8.290 nan 0.000 0.466 149 L N 1.755 122.988 121.223 0.017 0.000 2.046 149 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 149 L C 2.510 179.395 176.870 0.025 0.000 1.077 149 L CA 2.653 57.501 54.840 0.013 0.000 0.747 149 L CB -0.322 41.709 42.059 -0.046 0.000 0.896 149 L HN 0.704 nan 8.230 nan 0.000 0.432 150 D N -1.473 118.928 120.400 0.002 0.000 2.097 150 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 150 D C 1.536 177.893 176.300 0.095 0.000 0.989 150 D CA 1.633 55.651 54.000 0.031 0.000 0.827 150 D CB -0.784 40.013 40.800 -0.005 0.000 0.966 150 D HN 0.349 nan 8.370 nan 0.000 0.456 151 D N 0.366 120.807 120.400 0.069 0.000 2.144 151 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 151 D C 2.384 178.730 176.300 0.076 0.000 0.978 151 D CA 0.394 54.437 54.000 0.071 0.000 0.833 151 D CB -0.220 40.614 40.800 0.057 0.000 0.961 151 D HN 0.278 nan 8.370 nan 0.000 0.470 152 L N -0.291 120.983 121.223 0.084 0.000 2.109 152 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 152 L C 2.387 179.308 176.870 0.086 0.000 1.086 152 L CA 0.649 55.538 54.840 0.080 0.000 0.760 152 L CB -0.310 41.801 42.059 0.086 0.000 0.910 152 L HN 0.041 nan 8.230 nan 0.000 0.437 153 Y N 0.737 121.055 120.300 0.029 0.000 2.181 153 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 153 Y C 2.573 178.498 175.900 0.042 0.000 1.146 153 Y CA 2.202 60.326 58.100 0.040 0.000 1.164 153 Y CB -0.458 37.997 38.460 -0.009 0.000 0.982 153 Y HN 0.049 nan 8.280 nan 0.000 0.515 154 T N 0.647 115.215 114.554 0.024 0.000 2.746 154 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 154 T C 2.120 176.780 174.700 -0.067 0.000 1.039 154 T CA 1.413 63.497 62.100 -0.026 0.000 1.142 154 T CB -0.767 68.145 68.868 0.073 0.000 0.866 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 A N 1.341 124.147 122.820 -0.024 0.000 1.933 155 A HA 0.104 4.423 4.320 -0.000 0.000 0.218 155 A C 2.595 180.156 177.584 -0.038 0.000 1.175 155 A CA 1.827 53.859 52.037 -0.009 0.000 0.628 155 A CB -1.285 17.728 19.000 0.022 0.000 0.814 155 A HN 0.515 nan 8.150 nan 0.000 0.444 156 G N -0.675 108.068 108.800 -0.096 0.000 2.402 156 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.216 156 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.216 156 G C 1.494 176.309 174.900 -0.143 0.000 1.162 156 G CA 1.146 46.178 45.100 -0.114 0.000 0.777 156 G HN 0.305 nan 8.290 nan 0.000 0.539 157 V N 0.900 120.661 119.914 -0.254 0.000 2.343 157 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 157 V C 2.921 179.010 176.094 -0.009 0.000 1.051 157 V CA 1.425 63.629 62.300 -0.161 0.000 1.036 157 V CB -0.389 31.308 31.823 -0.210 0.000 0.654 157 V HN 0.336 nan 8.190 nan 0.000 0.451 158 L N 0.038 121.260 121.223 -0.002 0.000 2.017 158 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 158 L C 2.760 179.688 176.870 0.096 0.000 1.073 158 L CA 1.643 56.523 54.840 0.066 0.000 0.745 158 L CB -0.862 41.222 42.059 0.042 0.000 0.894 158 L HN 0.346 nan 8.230 nan 0.000 0.432 159 A N -0.301 122.549 122.820 0.051 0.000 1.908 159 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 159 A C 2.288 179.911 177.584 0.065 0.000 1.181 159 A CA 2.044 54.112 52.037 0.053 0.000 0.627 159 A CB -0.575 18.443 19.000 0.030 0.000 0.818 159 A HN 0.497 nan 8.150 nan 0.000 0.445 160 E N -1.752 118.485 120.200 0.062 0.000 2.077 160 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 160 E C 1.851 178.524 176.600 0.121 0.000 0.989 160 E CA 1.295 57.738 56.400 0.071 0.000 0.800 160 E CB -0.288 29.440 29.700 0.047 0.000 0.746 160 E HN 0.740 nan 8.360 nan 0.000 0.452 161 Y N 0.838 121.148 120.300 0.017 0.000 2.181 161 Y HA -0.182 4.367 4.550 -0.000 0.000 0.288 161 Y C 2.111 178.075 175.900 0.107 0.000 1.146 161 Y CA 1.354 59.476 58.100 0.036 0.000 1.164 161 Y CB 0.058 38.505 38.460 -0.021 0.000 0.982 161 Y HN 0.048 nan 8.280 nan 0.000 0.515 162 L N -1.053 120.260 121.223 0.150 0.000 2.083 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 162 L C 2.567 179.436 176.870 -0.003 0.000 1.083 162 L CA 1.347 56.225 54.840 0.063 0.000 0.752 162 L CB -0.917 41.186 42.059 0.073 0.000 0.899 162 L HN 0.350 nan 8.230 nan 0.000 0.433 163 G N -0.944 107.867 108.800 0.018 0.000 2.511 163 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 163 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 163 G C 1.403 176.289 174.900 -0.023 0.000 1.133 163 G CA 0.073 45.171 45.100 -0.003 0.000 0.792 163 G HN 0.364 nan 8.290 nan 0.000 0.539 164 F N 1.031 120.864 119.950 -0.195 0.000 2.325 164 F HA 0.220 4.747 4.527 -0.000 0.000 0.299 164 F C 2.018 177.651 175.800 -0.278 0.000 1.090 164 F CA 0.716 58.563 58.000 -0.256 0.000 1.392 164 F CB 0.047 38.816 39.000 -0.384 0.000 1.053 164 F HN 0.026 nan 8.300 nan 0.000 0.521 165 L N -0.140 120.825 121.223 -0.430 0.000 2.341 165 L HA 0.298 4.638 4.340 -0.000 0.000 0.214 165 L C 1.101 177.795 176.870 -0.293 0.000 1.115 165 L CA 0.478 55.055 54.840 -0.437 0.000 0.820 165 L CB -0.771 41.147 42.059 -0.235 0.000 0.944 165 L HN 0.362 nan 8.230 nan 0.000 0.452 166 G N -1.203 107.472 108.800 -0.208 0.000 2.322 166 G HA2 0.146 4.106 3.960 -0.000 0.000 0.295 166 G HA3 0.146 4.106 3.960 -0.000 0.000 0.295 166 G C -1.486 173.361 174.900 -0.089 0.000 1.369 166 G CA -0.828 44.187 45.100 -0.142 0.000 0.821 166 G HN -0.237 nan 8.290 nan 0.000 0.536 167 E N -0.492 119.668 120.200 -0.066 0.000 2.398 167 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 167 E C 0.514 177.099 176.600 -0.025 0.000 1.046 167 E CA 0.013 56.388 56.400 -0.041 0.000 0.908 167 E CB 1.606 31.287 29.700 -0.033 0.000 0.963 167 E HN 1.267 nan 8.360 nan 0.000 0.431 168 V N -1.183 118.724 119.914 -0.013 0.000 3.049 168 V HA 0.520 4.639 4.120 -0.000 0.000 0.309 168 V C -0.643 175.454 176.094 0.005 0.000 1.148 168 V CA -1.046 61.254 62.300 0.000 0.000 0.990 168 V CB 2.141 33.968 31.823 0.008 0.000 1.039 168 V HN 0.532 nan 8.190 nan 0.000 0.430 169 E N 3.965 124.172 120.200 0.011 0.000 2.183 169 E HA 0.455 4.805 4.350 -0.000 0.000 0.250 169 E C -2.766 173.846 176.600 0.020 0.000 0.901 169 E CA -1.710 54.697 56.400 0.013 0.000 0.741 169 E CB 2.019 31.727 29.700 0.012 0.000 1.182 169 E HN 0.714 nan 8.360 nan 0.000 0.425 170 P HA 0.073 nan 4.420 nan 0.000 0.281 170 P C -0.703 176.613 177.300 0.026 0.000 1.249 170 P CA -0.405 62.710 63.100 0.026 0.000 0.810 170 P CB 1.383 33.099 31.700 0.026 0.000 1.008 171 E N 0.828 121.046 120.200 0.031 0.000 2.664 171 E HA 0.250 4.600 4.350 -0.000 0.000 0.245 171 E C 0.397 177.016 176.600 0.032 0.000 1.016 171 E CA -0.320 56.098 56.400 0.030 0.000 0.963 171 E CB -0.654 29.065 29.700 0.031 0.000 1.360 171 E HN 0.100 nan 8.360 nan 0.000 0.472 172 D N -0.081 120.338 120.400 0.031 0.000 2.092 172 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 172 D C 1.864 178.187 176.300 0.038 0.000 0.994 172 D CA 2.180 56.199 54.000 0.032 0.000 0.828 172 D CB -0.781 40.037 40.800 0.030 0.000 0.963 172 D HN 0.613 nan 8.370 nan 0.000 0.450 173 G N 0.486 109.313 108.800 0.045 0.000 2.440 173 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.218 173 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.218 173 G C 1.677 176.606 174.900 0.049 0.000 1.154 173 G CA 1.303 46.434 45.100 0.051 0.000 0.767 173 G HN 0.412 nan 8.290 nan 0.000 0.552 174 A N 0.574 123.422 122.820 0.046 0.000 1.930 174 A HA 0.035 4.354 4.320 -0.000 0.000 0.217 174 A C 2.444 180.049 177.584 0.036 0.000 1.175 174 A CA 1.513 53.574 52.037 0.041 0.000 0.627 174 A CB -0.337 18.687 19.000 0.040 0.000 0.815 174 A HN 0.362 nan 8.150 nan 0.000 0.443 175 R N -0.728 119.792 120.500 0.034 0.000 2.092 175 R HA -0.053 4.286 4.340 -0.000 0.000 0.231 175 R C 2.005 178.326 176.300 0.036 0.000 1.119 175 R CA 1.319 57.438 56.100 0.031 0.000 0.970 175 R CB -0.470 29.846 30.300 0.028 0.000 0.864 175 R HN 0.394 nan 8.270 nan 0.000 0.440 176 V N 1.028 120.966 119.914 0.040 0.000 2.295 176 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 176 V C 2.454 178.581 176.094 0.055 0.000 1.049 176 V CA 1.997 64.326 62.300 0.048 0.000 1.024 176 V CB -0.683 31.170 31.823 0.050 0.000 0.648 176 V HN 0.396 nan 8.190 nan 0.000 0.447 177 A N -0.297 122.551 122.820 0.048 0.000 1.902 177 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 177 A C 2.218 179.819 177.584 0.028 0.000 1.181 177 A CA 1.842 53.903 52.037 0.040 0.000 0.623 177 A CB -0.575 18.442 19.000 0.027 0.000 0.818 177 A HN 0.502 nan 8.150 nan 0.000 0.443 178 L N -0.857 120.381 121.223 0.025 0.000 2.083 178 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 178 L C 3.080 179.971 176.870 0.035 0.000 1.083 178 L CA 1.012 55.864 54.840 0.020 0.000 0.752 178 L CB -0.489 41.583 42.059 0.022 0.000 0.899 178 L HN 0.454 nan 8.230 nan 0.000 0.433 179 A N -0.491 122.356 122.820 0.045 0.000 1.933 179 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 179 A C 2.320 179.954 177.584 0.084 0.000 1.175 179 A CA 1.648 53.715 52.037 0.051 0.000 0.628 179 A CB -0.718 18.310 19.000 0.046 0.000 0.814 179 A HN 0.192 nan 8.150 nan 0.000 0.444 180 V N 0.461 120.449 119.914 0.124 0.000 2.307 180 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 180 V C 2.589 178.881 176.094 0.330 0.000 1.045 180 V CA 2.416 64.862 62.300 0.243 0.000 1.024 180 V CB -0.637 31.328 31.823 0.236 0.000 0.651 180 V HN 0.667 nan 8.190 nan 0.000 0.449 181 K N 0.946 121.442 120.400 0.160 0.000 2.032 181 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 181 K C 2.183 178.893 176.600 0.183 0.000 1.048 181 K CA 1.688 58.030 56.287 0.091 0.000 0.927 181 K CB -0.444 31.980 32.500 -0.127 0.000 0.712 181 K HN 0.303 nan 8.250 nan 0.000 0.441 182 R N -0.330 120.228 120.500 0.098 0.000 2.152 182 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 182 R C 2.094 178.405 176.300 0.019 0.000 1.117 182 R CA 1.083 57.218 56.100 0.059 0.000 0.981 182 R CB -0.334 29.983 30.300 0.029 0.000 0.870 182 R HN 0.327 nan 8.270 nan 0.000 0.451 183 A N -0.091 122.720 122.820 -0.015 0.000 2.119 183 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 183 A C 0.019 177.263 177.584 -0.567 0.000 1.152 183 A CA 0.683 52.551 52.037 -0.282 0.000 0.708 183 A CB 0.138 18.917 19.000 -0.368 0.000 0.805 183 A HN 0.219 nan 8.150 nan 0.000 0.460 184 Y N -1.246 119.131 120.300 0.128 0.000 2.646 184 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 184 Y C -2.096 173.875 175.900 0.118 0.000 1.004 184 Y CA -2.189 55.959 58.100 0.079 0.000 1.301 184 Y CB 1.240 39.687 38.460 -0.022 0.000 1.093 184 Y HN 0.091 nan 8.280 nan 0.000 0.530 185 P HA -0.105 nan 4.420 nan 0.000 0.223 185 P C -0.026 177.345 177.300 0.118 0.000 1.151 185 P CA 1.252 64.428 63.100 0.127 0.000 0.787 185 P CB 0.390 32.128 31.700 0.063 0.000 0.788 186 D N -1.108 119.344 120.400 0.086 0.000 2.392 186 D HA 0.138 4.778 4.640 -0.000 0.000 0.228 186 D C -1.813 174.435 176.300 -0.087 0.000 1.074 186 D CA -2.680 51.332 54.000 0.021 0.000 0.838 186 D CB 1.051 41.856 40.800 0.009 0.000 1.067 186 D HN -0.115 nan 8.370 nan 0.000 0.511 187 P HA -0.144 nan 4.420 nan 0.000 0.216 187 P C 1.460 178.569 177.300 -0.318 0.000 1.150 187 P CA 0.372 63.292 63.100 -0.300 0.000 0.843 187 P CB 0.266 31.980 31.700 0.023 0.000 0.787 188 L N 0.039 121.162 121.223 -0.165 0.000 2.201 188 L HA -0.100 4.239 4.340 -0.000 0.000 0.212 188 L C 2.224 178.993 176.870 -0.168 0.000 1.105 188 L CA 1.772 56.527 54.840 -0.142 0.000 0.775 188 L CB -1.183 40.827 42.059 -0.082 0.000 0.913 188 L HN -0.052 nan 8.230 nan 0.000 0.440 189 E N -0.570 119.532 120.200 -0.165 0.000 2.047 189 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 189 E C 2.137 178.550 176.600 -0.312 0.000 0.987 189 E CA 1.121 57.438 56.400 -0.139 0.000 0.799 189 E CB -0.161 29.536 29.700 -0.005 0.000 0.752 189 E HN 0.554 nan 8.360 nan 0.000 0.449 190 A N 0.643 123.126 122.820 -0.563 0.000 1.883 190 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 190 A C 2.095 179.369 177.584 -0.518 0.000 1.186 190 A CA 1.263 52.759 52.037 -0.902 0.000 0.624 190 A CB -0.593 17.694 19.000 -1.189 0.000 0.822 190 A HN 0.306 nan 8.150 nan 0.000 0.444 191 L N 0.509 121.501 121.223 -0.385 0.000 2.109 191 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 191 L C 2.967 179.742 176.870 -0.158 0.000 1.086 191 L CA 2.206 56.920 54.840 -0.210 0.000 0.760 191 L CB -0.556 41.418 42.059 -0.142 0.000 0.910 191 L HN 0.579 nan 8.230 nan 0.000 0.437 192 S N -1.289 114.318 115.700 -0.156 0.000 2.423 192 S HA -0.102 4.367 4.470 -0.000 0.000 0.231 192 S C 1.899 176.440 174.600 -0.099 0.000 1.014 192 S CA 0.737 58.874 58.200 -0.105 0.000 0.965 192 S CB -0.635 62.514 63.200 -0.084 0.000 0.785 192 S HN 0.401 nan 8.310 nan 0.000 0.495 193 L N 2.441 123.582 121.223 -0.136 0.000 2.478 193 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 193 L C 1.445 178.258 176.870 -0.094 0.000 1.140 193 L CA 0.260 55.036 54.840 -0.107 0.000 0.842 193 L CB -0.538 41.442 42.059 -0.132 0.000 0.953 193 L HN 0.441 nan 8.230 nan 0.000 0.452 194 S N -0.430 115.206 115.700 -0.108 0.000 2.593 194 S HA 0.313 4.782 4.470 -0.000 0.000 0.269 194 S C 1.353 175.924 174.600 -0.048 0.000 1.334 194 S CA -0.134 58.020 58.200 -0.075 0.000 1.015 194 S CB 1.828 64.983 63.200 -0.075 0.000 0.912 194 S HN 0.162 nan 8.310 nan 0.000 0.541 195 A N 2.493 125.293 122.820 -0.032 0.000 1.940 195 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 195 A C 2.395 179.964 177.584 -0.025 0.000 1.176 195 A CA 1.800 53.823 52.037 -0.023 0.000 0.631 195 A CB -1.639 17.353 19.000 -0.014 0.000 0.814 195 A HN 1.396 nan 8.150 nan 0.000 0.446 196 A N -0.213 122.592 122.820 -0.025 0.000 1.933 196 A HA 0.165 4.484 4.320 -0.000 0.000 0.218 196 A C 2.479 180.045 177.584 -0.031 0.000 1.175 196 A CA 2.033 54.055 52.037 -0.025 0.000 0.628 196 A CB -0.905 18.084 19.000 -0.018 0.000 0.814 196 A HN 1.022 nan 8.150 nan 0.000 0.444 197 A N -0.256 122.542 122.820 -0.037 0.000 1.898 197 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 197 A C 2.144 179.706 177.584 -0.036 0.000 1.181 197 A CA 1.369 53.382 52.037 -0.040 0.000 0.620 197 A CB -0.579 18.390 19.000 -0.051 0.000 0.819 197 A HN 0.459 nan 8.150 nan 0.000 0.442 198 L N -0.677 120.525 121.223 -0.034 0.000 2.083 198 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 198 L C 3.064 179.918 176.870 -0.027 0.000 1.083 198 L CA 1.045 55.868 54.840 -0.029 0.000 0.752 198 L CB -0.547 41.497 42.059 -0.025 0.000 0.899 198 L HN 0.434 nan 8.230 nan 0.000 0.433 199 A N 0.058 122.861 122.820 -0.027 0.000 1.933 199 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 199 A C 2.262 179.827 177.584 -0.031 0.000 1.175 199 A CA 1.313 53.333 52.037 -0.028 0.000 0.628 199 A CB -0.587 18.396 19.000 -0.028 0.000 0.814 199 A HN 0.358 nan 8.150 nan 0.000 0.444 200 L N -0.825 120.378 121.223 -0.033 0.000 2.056 200 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 200 L C 2.629 179.480 176.870 -0.033 0.000 1.078 200 L CA 1.817 56.636 54.840 -0.036 0.000 0.749 200 L CB -0.459 41.577 42.059 -0.038 0.000 0.901 200 L HN 0.463 nan 8.230 nan 0.000 0.433 201 K N 0.305 120.687 120.400 -0.030 0.000 2.097 201 K HA -0.222 4.097 4.320 -0.000 0.000 0.206 201 K C 2.073 178.658 176.600 -0.025 0.000 1.049 201 K CA 1.396 57.667 56.287 -0.027 0.000 0.933 201 K CB 0.036 32.521 32.500 -0.026 0.000 0.717 201 K HN 0.360 nan 8.250 nan 0.000 0.442 202 Q N -0.059 119.726 119.800 -0.025 0.000 2.226 202 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 202 Q C 1.534 177.519 176.000 -0.024 0.000 0.975 202 Q CA 1.411 57.200 55.803 -0.023 0.000 0.866 202 Q CB 0.231 28.956 28.738 -0.022 0.000 0.915 202 Q HN 0.324 nan 8.270 nan 0.000 0.440 203 V N -4.340 115.558 119.914 -0.028 0.000 3.177 203 V HA 0.529 4.649 4.120 -0.000 0.000 0.342 203 V C 0.825 176.902 176.094 -0.030 0.000 1.379 203 V CA 0.290 62.572 62.300 -0.029 0.000 1.191 203 V CB -0.069 31.734 31.823 -0.034 0.000 1.167 203 V HN 0.320 nan 8.190 nan 0.000 0.471 204 G N 1.296 110.079 108.800 -0.028 0.000 2.148 204 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.254 204 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.254 204 G C 0.230 175.111 174.900 -0.031 0.000 0.981 204 G CA 0.526 45.609 45.100 -0.027 0.000 0.670 204 G HN 0.627 nan 8.290 nan 0.000 0.528 205 L N 1.036 122.238 121.223 -0.035 0.000 3.017 205 L HA 0.225 4.565 4.340 -0.000 0.000 0.255 205 L C 2.218 179.064 176.870 -0.039 0.000 1.247 205 L CA 0.346 55.161 54.840 -0.042 0.000 1.038 205 L CB 0.090 42.119 42.059 -0.050 0.000 1.380 205 L HN 0.410 nan 8.230 nan 0.000 0.548 206 E N 1.151 121.332 120.200 -0.032 0.000 2.267 206 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 206 E C 1.792 178.378 176.600 -0.024 0.000 0.998 206 E CA 1.363 57.746 56.400 -0.028 0.000 0.830 206 E CB 0.028 29.712 29.700 -0.025 0.000 0.751 206 E HN 0.421 nan 8.360 nan 0.000 0.491 207 A N 1.622 124.428 122.820 -0.024 0.000 2.125 207 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 207 A C 1.613 179.194 177.584 -0.005 0.000 1.156 207 A CA 1.440 53.469 52.037 -0.014 0.000 0.671 207 A CB -0.243 18.746 19.000 -0.018 0.000 0.794 207 A HN 0.084 nan 8.150 nan 0.000 0.459 208 D N -0.388 119.995 120.400 -0.027 0.000 2.269 208 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 208 D C 1.996 178.310 176.300 0.023 0.000 0.963 208 D CA 0.913 54.897 54.000 -0.026 0.000 0.864 208 D CB -0.080 40.673 40.800 -0.078 0.000 0.936 208 D HN 0.254 nan 8.370 nan 0.000 0.505 209 V N 2.271 122.186 119.914 0.002 0.000 2.295 209 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 209 V C -0.599 175.499 176.094 0.006 0.000 1.049 209 V CA 1.683 63.981 62.300 -0.003 0.000 1.024 209 V CB -1.582 30.225 31.823 -0.026 0.000 0.648 209 V HN 0.205 nan 8.190 nan 0.000 0.447 210 P HA -0.172 nan 4.420 nan 0.000 0.221 210 P C 1.727 179.017 177.300 -0.015 0.000 1.150 210 P CA 1.362 64.454 63.100 -0.013 0.000 0.800 210 P CB -0.135 31.556 31.700 -0.014 0.000 0.787 211 F N 0.935 120.824 119.950 -0.101 0.000 2.134 211 F HA -0.178 4.348 4.527 -0.000 0.000 0.299 211 F C 2.058 177.759 175.800 -0.165 0.000 1.097 211 F CA 1.409 59.320 58.000 -0.149 0.000 1.264 211 F CB -0.843 38.041 39.000 -0.193 0.000 1.001 211 F HN -0.081 nan 8.300 nan 0.000 0.479 212 C N 0.220 119.593 119.300 0.122 0.000 2.456 212 C HA 0.132 4.592 4.460 -0.000 0.000 0.279 212 C C 2.778 177.768 174.990 0.000 0.000 1.427 212 C CA 0.834 59.889 59.018 0.062 0.000 1.778 212 C CB -2.046 25.727 27.740 0.055 0.000 1.842 212 C HN 0.541 nan 8.230 nan 0.000 0.531 213 A N -0.431 122.368 122.820 -0.036 0.000 2.251 213 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 213 A C 0.822 178.374 177.584 -0.055 0.000 1.187 213 A CA 0.066 52.080 52.037 -0.037 0.000 0.823 213 A CB -0.257 18.707 19.000 -0.059 0.000 0.846 213 A HN 0.721 nan 8.150 nan 0.000 0.486 214 Q N -0.021 119.711 119.800 -0.114 0.000 2.364 214 Q HA 0.361 4.701 4.340 -0.000 0.000 0.267 214 Q C -0.990 174.977 176.000 -0.055 0.000 0.999 214 Q CA 0.120 55.850 55.803 -0.121 0.000 0.886 214 Q CB 1.376 29.985 28.738 -0.215 0.000 1.243 214 Q HN 0.191 nan 8.270 nan 0.000 0.415 215 V N 1.914 121.775 119.914 -0.088 0.000 2.409 215 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 215 V C 0.242 176.165 176.094 -0.286 0.000 1.020 215 V CA -0.039 62.174 62.300 -0.145 0.000 0.848 215 V CB 1.041 32.798 31.823 -0.110 0.000 0.990 215 V HN 0.980 nan 8.190 nan 0.000 0.430 216 A N 4.210 126.798 122.820 -0.386 0.000 2.822 216 A HA -0.235 4.085 4.320 -0.000 0.000 0.287 216 A C 1.402 178.764 177.584 -0.369 0.000 1.479 216 A CA 1.611 53.331 52.037 -0.529 0.000 0.779 216 A CB -1.745 16.610 19.000 -1.075 0.000 1.022 216 A HN 0.885 nan 8.150 nan 0.000 0.532 217 K N -0.440 119.767 120.400 -0.322 0.000 2.400 217 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 217 K C 0.792 177.144 176.600 -0.413 0.000 1.033 217 K CA 0.927 57.047 56.287 -0.279 0.000 1.021 217 K CB 0.223 32.639 32.500 -0.140 0.000 0.808 217 K HN 0.573 nan 8.250 nan 0.000 0.505 218 S N -0.775 114.543 115.700 -0.637 0.000 2.526 218 S HA 0.519 4.989 4.470 -0.000 0.000 0.293 218 S C -0.246 174.141 174.600 -0.355 0.000 1.092 218 S CA -0.745 57.092 58.200 -0.604 0.000 0.980 218 S CB 1.818 64.344 63.200 -1.123 0.000 1.048 218 S HN 0.155 nan 8.310 nan 0.000 0.483 219 A N 3.001 125.693 122.820 -0.214 0.000 2.387 219 A HA 0.662 4.982 4.320 -0.000 0.000 0.234 219 A C 0.837 178.365 177.584 -0.094 0.000 1.253 219 A CA 0.177 52.137 52.037 -0.128 0.000 0.894 219 A CB -0.405 18.550 19.000 -0.075 0.000 0.963 219 A HN 1.133 nan 8.150 nan 0.000 0.508 220 A N 0.464 123.218 122.820 -0.110 0.000 2.347 220 A HA 0.536 4.856 4.320 -0.000 0.000 0.287 220 A C -0.345 177.214 177.584 -0.040 0.000 1.199 220 A CA -0.037 51.971 52.037 -0.049 0.000 0.851 220 A CB 0.003 18.995 19.000 -0.014 0.000 1.118 220 A HN 0.409 nan 8.150 nan 0.000 0.525 221 V N 6.152 126.053 119.914 -0.022 0.000 2.326 221 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 221 V C -2.462 173.629 176.094 -0.005 0.000 1.015 221 V CA -1.679 60.608 62.300 -0.021 0.000 0.823 221 V CB 1.441 33.255 31.823 -0.016 0.000 1.009 221 V HN 0.738 nan 8.190 nan 0.000 0.436 222 P HA 0.160 nan 4.420 nan 0.000 0.271 222 P C -0.647 176.719 177.300 0.111 0.000 1.226 222 P CA 0.288 63.382 63.100 -0.010 0.000 0.765 222 P CB 1.110 32.658 31.700 -0.254 0.000 0.835 223 V N 5.962 125.998 119.914 0.204 0.000 2.604 223 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 223 V C -0.675 175.476 176.094 0.094 0.000 1.043 223 V CA -1.323 61.086 62.300 0.182 0.000 0.888 223 V CB 1.794 33.658 31.823 0.068 0.000 0.995 223 V HN 0.286 nan 8.190 nan 0.000 0.429 224 L N 8.025 129.185 121.223 -0.105 0.000 2.477 224 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 224 L C 1.013 177.710 176.870 -0.290 0.000 1.157 224 L CA 0.894 55.378 54.840 -0.594 0.000 0.889 224 L CB 0.375 42.089 42.059 -0.575 0.000 1.158 224 L HN 0.708 nan 8.230 nan 0.000 0.473 225 R N 3.680 124.007 120.500 -0.288 0.000 2.453 225 R HA 0.490 4.829 4.340 -0.000 0.000 0.233 225 R C 0.352 176.563 176.300 -0.148 0.000 0.895 225 R CA 0.438 56.449 56.100 -0.148 0.000 1.028 225 R CB 0.917 31.166 30.300 -0.085 0.000 1.255 225 R HN 0.809 nan 8.270 nan 0.000 0.571 226 G N 0.238 108.913 108.800 -0.210 0.000 2.428 226 G HA2 0.441 4.401 3.960 -0.000 0.000 0.304 226 G HA3 0.441 4.401 3.960 -0.000 0.000 0.304 226 G C -1.731 173.045 174.900 -0.206 0.000 1.303 226 G CA -0.735 44.265 45.100 -0.167 0.000 0.825 226 G HN 0.003 nan 8.290 nan 0.000 0.484 227 R N -1.034 119.371 120.500 -0.158 0.000 2.548 227 R HA 0.609 4.949 4.340 -0.000 0.000 0.280 227 R C -2.247 173.981 176.300 -0.120 0.000 1.061 227 R CA -0.638 55.372 56.100 -0.150 0.000 0.915 227 R CB 2.347 32.586 30.300 -0.102 0.000 1.210 227 R HN 0.855 nan 8.270 nan 0.000 0.442 228 V N 5.598 125.428 119.914 -0.139 0.000 2.482 228 V HA 0.671 4.790 4.120 -0.000 0.000 0.295 228 V C 0.515 176.619 176.094 0.016 0.000 1.026 228 V CA 0.957 63.213 62.300 -0.073 0.000 0.856 228 V CB 0.993 32.753 31.823 -0.106 0.000 1.001 228 V HN 1.121 nan 8.190 nan 0.000 0.424 229 G N 6.470 115.287 108.800 0.029 0.000 2.611 229 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.301 229 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.301 229 G C 0.480 175.435 174.900 0.091 0.000 1.233 229 G CA 0.638 45.769 45.100 0.052 0.000 0.993 229 G HN 0.810 nan 8.290 nan 0.000 0.553 230 E N 1.516 121.800 120.200 0.141 0.000 2.489 230 E HA 0.391 4.741 4.350 -0.000 0.000 0.193 230 E C 1.334 178.099 176.600 0.274 0.000 1.057 230 E CA 0.797 57.303 56.400 0.176 0.000 0.866 230 E CB 0.076 29.860 29.700 0.139 0.000 0.916 230 E HN 0.903 nan 8.360 nan 0.000 0.500 231 A N 1.271 124.224 122.820 0.221 0.000 2.309 231 A HA 0.502 4.822 4.320 -0.000 0.000 0.298 231 A C -0.022 177.570 177.584 0.013 0.000 1.165 231 A CA -0.484 51.644 52.037 0.152 0.000 0.821 231 A CB 0.425 19.372 19.000 -0.088 0.000 1.102 231 A HN 0.123 nan 8.150 nan 0.000 0.500 232 L N 2.828 124.083 121.223 0.054 0.000 2.326 232 L HA 0.359 4.698 4.340 -0.000 0.000 0.278 232 L C -0.368 176.399 176.870 -0.173 0.000 1.092 232 L CA -0.112 54.628 54.840 -0.167 0.000 0.810 232 L CB 1.030 42.955 42.059 -0.223 0.000 1.153 232 L HN 0.563 nan 8.230 nan 0.000 0.439 233 I N 3.324 123.691 120.570 -0.339 0.000 2.312 233 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 233 I C -0.641 175.282 176.117 -0.323 0.000 1.008 233 I CA -0.118 61.058 61.300 -0.206 0.000 1.226 233 I CB 0.608 38.495 38.000 -0.189 0.000 1.371 233 I HN 0.331 nan 8.210 nan 0.000 0.468 234 F N 5.946 125.878 119.950 -0.030 0.000 2.469 234 F HA 0.549 5.075 4.527 -0.000 0.000 0.332 234 F C 0.332 176.109 175.800 -0.039 0.000 1.103 234 F CA -0.541 57.401 58.000 -0.097 0.000 0.979 234 F CB 1.559 40.410 39.000 -0.248 0.000 1.137 234 F HN 0.274 nan 8.300 nan 0.000 0.463 235 K N 1.233 121.710 120.400 0.128 0.000 2.444 235 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 235 K C -0.833 175.811 176.600 0.073 0.000 0.993 235 K CA -1.311 55.027 56.287 0.085 0.000 0.847 235 K CB 2.634 35.163 32.500 0.048 0.000 1.340 235 K HN 0.527 nan 8.250 nan 0.000 0.446 236 R N 0.938 121.470 120.500 0.053 0.000 2.491 236 R HA 0.223 4.563 4.340 -0.000 0.000 0.283 236 R C -0.170 176.147 176.300 0.028 0.000 1.072 236 R CA 0.048 56.171 56.100 0.039 0.000 1.048 236 R CB 0.653 30.973 30.300 0.033 0.000 0.983 236 R HN 0.749 nan 8.270 nan 0.000 0.450 237 A N 0.000 122.832 122.820 0.021 0.000 2.254 237 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 237 A CA 0.000 52.044 52.037 0.011 0.000 0.836 237 A CB 0.000 19.003 19.000 0.004 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486