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 3e6y_1_A DATA FIRST_RESID 5 DATA SEQUENCE PTAREENVYM AKLAEQAERY EEMVEFMEKV SNSLGSEELT VEERNLLSVA DATA SEQUENCE YKNVIGARRA SWRIISSIEQ KEESRGNEEH VNSIREYRSK IENELSKICD DATA SEQUENCE GILKLLDAKL IPSAASGDSK VFYLKMKGDY HRYLAEFKTG AERKEAAEST DATA SEQUENCE LTAYKAAQDI ATTELAPTHP IRLGLALNFS VFYYEILNSP DRACNLAKQA DATA SEQUENCE FDEAIAELDT LGEESYKDST LIMQLLRDNL TLWT 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.287 177.300 -0.022 0.000 1.155 5 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 5 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 6 T N -1.869 112.678 114.554 -0.011 0.000 0.541 6 T HA 0.142 4.465 4.350 -0.046 0.000 0.774 6 T C 0.696 175.401 174.700 0.008 0.000 0.992 6 T CA 0.758 62.858 62.100 -0.000 0.000 4.077 6 T CB -1.137 67.732 68.868 0.002 0.000 2.303 6 T HN 0.590 nan 8.240 nan 0.000 0.398 7 A N 1.544 124.374 122.820 0.016 0.000 1.935 7 A HA 0.226 4.519 4.320 -0.046 0.000 0.214 7 A C 2.398 180.004 177.584 0.036 0.000 1.178 7 A CA 1.671 53.724 52.037 0.027 0.000 0.640 7 A CB -0.498 18.519 19.000 0.028 0.000 0.825 7 A HN 0.941 nan 8.150 nan 0.000 0.447 8 R N -0.416 120.103 120.500 0.032 0.000 2.153 8 R HA -0.036 4.277 4.340 -0.046 0.000 0.218 8 R C 1.857 178.180 176.300 0.038 0.000 1.072 8 R CA 1.284 57.407 56.100 0.039 0.000 0.990 8 R CB -0.100 30.219 30.300 0.032 0.000 0.889 8 R HN 0.659 nan 8.270 nan 0.000 0.452 9 E N 0.012 120.228 120.200 0.027 0.000 2.076 9 E HA -0.198 4.124 4.350 -0.046 0.000 0.190 9 E C 1.700 178.324 176.600 0.039 0.000 0.979 9 E CA 1.517 57.933 56.400 0.027 0.000 0.807 9 E CB 0.217 29.921 29.700 0.006 0.000 0.761 9 E HN 0.467 nan 8.360 nan 0.000 0.454 10 E N 0.439 120.654 120.200 0.026 0.000 2.170 10 E HA -0.110 4.212 4.350 -0.046 0.000 0.191 10 E C 1.683 178.280 176.600 -0.004 0.000 0.981 10 E CA 0.828 57.250 56.400 0.037 0.000 0.830 10 E CB -0.156 29.547 29.700 0.006 0.000 0.775 10 E HN 0.033 nan 8.360 nan 0.000 0.470 11 N N 1.083 119.785 118.700 0.003 0.000 2.037 11 N HA -0.188 4.525 4.740 -0.046 0.000 0.196 11 N C 1.903 177.383 175.510 -0.049 0.000 1.034 11 N CA 1.954 55.002 53.050 -0.003 0.000 0.861 11 N CB -0.627 37.938 38.487 0.131 0.000 1.039 11 N HN 0.133 nan 8.380 nan 0.000 0.427 12 V N 0.711 120.638 119.914 0.021 0.000 2.317 12 V HA -0.286 3.807 4.120 -0.046 0.000 0.251 12 V C 2.052 178.139 176.094 -0.011 0.000 1.065 12 V CA 1.778 64.093 62.300 0.025 0.000 1.049 12 V CB -0.731 31.123 31.823 0.053 0.000 0.651 12 V HN 0.352 nan 8.190 nan 0.000 0.450 13 Y N -0.528 119.702 120.300 -0.116 0.000 2.145 13 Y HA -0.267 4.256 4.550 -0.046 0.000 0.286 13 Y C 2.625 178.394 175.900 -0.219 0.000 1.145 13 Y CA 1.846 59.867 58.100 -0.131 0.000 1.148 13 Y CB -0.086 38.309 38.460 -0.108 0.000 0.981 13 Y HN 0.114 nan 8.280 nan 0.000 0.507 14 M N 0.079 119.451 119.600 -0.380 0.000 2.106 14 M HA -0.236 4.216 4.480 -0.046 0.000 0.259 14 M C 2.445 178.311 176.300 -0.722 0.000 1.068 14 M CA 1.719 56.538 55.300 -0.802 0.000 1.100 14 M CB -1.861 29.801 32.600 -1.563 0.000 1.351 14 M HN 0.481 nan 8.290 nan 0.000 0.404 15 A N 0.015 122.579 122.820 -0.427 0.000 1.933 15 A HA -0.170 4.123 4.320 -0.046 0.000 0.218 15 A C 2.303 179.835 177.584 -0.086 0.000 1.175 15 A CA 1.645 53.642 52.037 -0.066 0.000 0.628 15 A CB -0.487 18.555 19.000 0.070 0.000 0.814 15 A HN 0.488 nan 8.150 nan 0.000 0.444 16 K N -0.393 119.900 120.400 -0.179 0.000 2.103 16 K HA 0.069 4.361 4.320 -0.046 0.000 0.204 16 K C 1.804 178.259 176.600 -0.242 0.000 1.052 16 K CA 1.044 57.221 56.287 -0.183 0.000 0.945 16 K CB -0.296 32.078 32.500 -0.211 0.000 0.722 16 K HN 0.440 nan 8.250 nan 0.000 0.443 17 L N 0.420 121.420 121.223 -0.373 0.000 2.046 17 L HA -0.187 4.126 4.340 -0.046 0.000 0.208 17 L C 2.525 179.291 176.870 -0.175 0.000 1.077 17 L CA 1.233 55.890 54.840 -0.305 0.000 0.747 17 L CB -0.547 41.299 42.059 -0.354 0.000 0.896 17 L HN 0.222 nan 8.230 nan 0.000 0.432 18 A N -0.494 122.250 122.820 -0.128 0.000 2.015 18 A HA -0.238 4.055 4.320 -0.046 0.000 0.219 18 A C 2.235 179.729 177.584 -0.149 0.000 1.163 18 A CA 1.658 53.656 52.037 -0.066 0.000 0.646 18 A CB -0.429 18.625 19.000 0.090 0.000 0.806 18 A HN 0.500 nan 8.150 nan 0.000 0.448 19 E N -0.755 119.386 120.200 -0.099 0.000 2.047 19 E HA -0.266 4.057 4.350 -0.046 0.000 0.191 19 E C 2.102 178.633 176.600 -0.115 0.000 0.987 19 E CA 1.370 57.730 56.400 -0.066 0.000 0.799 19 E CB -0.124 29.608 29.700 0.053 0.000 0.752 19 E HN 0.536 nan 8.360 nan 0.000 0.449 20 Q N 0.019 119.759 119.800 -0.100 0.000 2.170 20 Q HA -0.034 4.279 4.340 -0.046 0.000 0.203 20 Q C 1.689 177.624 176.000 -0.108 0.000 0.976 20 Q CA 1.673 57.425 55.803 -0.084 0.000 0.858 20 Q CB -0.184 28.504 28.738 -0.085 0.000 0.907 20 Q HN 0.374 nan 8.270 nan 0.000 0.433 21 A N -0.199 122.534 122.820 -0.145 0.000 2.208 21 A HA 0.011 4.303 4.320 -0.046 0.000 0.209 21 A C -0.041 177.417 177.584 -0.209 0.000 1.161 21 A CA 0.519 52.472 52.037 -0.139 0.000 0.782 21 A CB -0.105 18.827 19.000 -0.113 0.000 0.816 21 A HN 0.438 nan 8.150 nan 0.000 0.477 22 E N -1.244 118.735 120.200 -0.368 0.000 2.416 22 E HA -0.186 4.137 4.350 -0.046 0.000 0.249 22 E C -0.490 175.698 176.600 -0.685 0.000 1.124 22 E CA 0.378 56.389 56.400 -0.648 0.000 0.732 22 E CB -1.272 28.291 29.700 -0.229 0.000 1.286 22 E HN 0.666 nan 8.360 nan 0.000 0.394 23 R N 0.532 120.657 120.500 -0.625 0.000 2.587 23 R HA 0.198 4.510 4.340 -0.046 0.000 0.283 23 R C 0.075 176.213 176.300 -0.270 0.000 1.472 23 R CA -0.312 55.603 56.100 -0.309 0.000 1.578 23 R CB 0.309 30.517 30.300 -0.154 0.000 1.130 23 R HN 0.135 nan 8.270 nan 0.000 0.602 24 Y N 0.349 120.640 120.300 -0.015 0.000 2.373 24 Y HA -0.113 4.410 4.550 -0.045 0.000 0.293 24 Y C 1.730 177.585 175.900 -0.076 0.000 1.129 24 Y CA 0.779 58.859 58.100 -0.033 0.000 1.226 24 Y CB 0.194 38.636 38.460 -0.030 0.000 1.000 24 Y HN 0.372 nan 8.280 nan 0.000 0.549 25 E N 0.514 120.743 120.200 0.048 0.000 2.085 25 E HA -0.200 4.122 4.350 -0.046 0.000 0.194 25 E C 1.888 178.435 176.600 -0.088 0.000 0.994 25 E CA 1.655 58.029 56.400 -0.042 0.000 0.801 25 E CB -0.201 29.473 29.700 -0.043 0.000 0.743 25 E HN 0.521 nan 8.360 nan 0.000 0.453 26 E N -0.167 119.991 120.200 -0.070 0.000 2.150 26 E HA -0.130 4.193 4.350 -0.046 0.000 0.193 26 E C 1.944 178.527 176.600 -0.029 0.000 0.985 26 E CA 0.682 57.010 56.400 -0.120 0.000 0.814 26 E CB -0.067 29.616 29.700 -0.028 0.000 0.752 26 E HN 0.257 nan 8.360 nan 0.000 0.466 27 M N 0.376 120.023 119.600 0.079 0.000 2.086 27 M HA -0.183 4.269 4.480 -0.046 0.000 0.261 27 M C 2.172 178.529 176.300 0.096 0.000 1.067 27 M CA 1.293 56.697 55.300 0.173 0.000 1.116 27 M CB 0.022 32.727 32.600 0.175 0.000 1.348 27 M HN 0.029 nan 8.290 nan 0.000 0.407 28 V N 1.076 120.958 119.914 -0.053 0.000 2.231 28 V HA -0.350 3.742 4.120 -0.046 0.000 0.250 28 V C 1.997 178.019 176.094 -0.119 0.000 1.058 28 V CA 2.490 64.670 62.300 -0.200 0.000 1.022 28 V CB -0.974 30.558 31.823 -0.485 0.000 0.640 28 V HN 0.552 nan 8.190 nan 0.000 0.445 29 E N -0.603 119.490 120.200 -0.179 0.000 2.114 29 E HA -0.258 4.064 4.350 -0.046 0.000 0.199 29 E C 2.033 178.528 176.600 -0.176 0.000 1.008 29 E CA 1.949 58.213 56.400 -0.227 0.000 0.810 29 E CB -0.336 29.135 29.700 -0.382 0.000 0.739 29 E HN 0.664 nan 8.360 nan 0.000 0.456 30 F N -0.186 119.759 119.950 -0.009 0.000 2.134 30 F HA -0.187 4.312 4.527 -0.046 0.000 0.299 30 F C 2.348 178.162 175.800 0.024 0.000 1.097 30 F CA 0.407 58.412 58.000 0.007 0.000 1.264 30 F CB -0.037 38.965 39.000 0.003 0.000 1.001 30 F HN 0.050 nan 8.300 nan 0.000 0.479 31 M N -0.383 119.343 119.600 0.209 0.000 2.419 31 M HA -0.099 4.354 4.480 -0.046 0.000 0.264 31 M C 1.879 178.257 176.300 0.130 0.000 1.082 31 M CA 1.143 56.538 55.300 0.160 0.000 1.119 31 M CB -0.962 31.733 32.600 0.160 0.000 1.398 31 M HN 0.090 nan 8.290 nan 0.000 0.453 32 E N 0.714 120.976 120.200 0.103 0.000 2.015 32 E HA -0.137 4.185 4.350 -0.046 0.000 0.191 32 E C 1.911 178.550 176.600 0.065 0.000 0.991 32 E CA 1.458 57.907 56.400 0.082 0.000 0.802 32 E CB 0.088 29.817 29.700 0.048 0.000 0.759 32 E HN 0.313 nan 8.360 nan 0.000 0.447 33 K N -0.369 120.069 120.400 0.062 0.000 2.107 33 K HA -0.218 4.074 4.320 -0.046 0.000 0.211 33 K C 2.043 178.689 176.600 0.077 0.000 1.049 33 K CA 1.658 57.986 56.287 0.069 0.000 0.927 33 K CB -0.334 32.228 32.500 0.104 0.000 0.714 33 K HN 0.039 nan 8.250 nan 0.000 0.452 34 V N 0.081 120.053 119.914 0.097 0.000 2.343 34 V HA -0.245 3.847 4.120 -0.046 0.000 0.247 34 V C 2.316 178.445 176.094 0.059 0.000 1.051 34 V CA 1.887 64.236 62.300 0.082 0.000 1.036 34 V CB -0.177 31.702 31.823 0.093 0.000 0.654 34 V HN 0.332 nan 8.190 nan 0.000 0.451 35 S N 0.683 116.419 115.700 0.060 0.000 2.335 35 S HA -0.134 4.309 4.470 -0.046 0.000 0.217 35 S C 1.798 176.407 174.600 0.015 0.000 1.032 35 S CA 1.638 59.863 58.200 0.041 0.000 0.985 35 S CB -0.389 62.843 63.200 0.052 0.000 0.896 35 S HN 0.862 nan 8.310 nan 0.000 0.445 36 N N 0.157 118.865 118.700 0.013 0.000 2.415 36 N HA 0.029 4.741 4.740 -0.046 0.000 0.176 36 N C 0.412 175.924 175.510 0.003 0.000 1.042 36 N CA 0.458 53.507 53.050 -0.002 0.000 0.902 36 N CB -0.087 38.397 38.487 -0.005 0.000 0.986 36 N HN 0.193 nan 8.380 nan 0.000 0.447 37 S N 1.104 116.813 115.700 0.015 0.000 2.667 37 S HA 0.159 4.602 4.470 -0.046 0.000 0.251 37 S C 1.316 175.926 174.600 0.017 0.000 1.075 37 S CA -0.441 57.769 58.200 0.017 0.000 1.130 37 S CB -0.179 63.035 63.200 0.025 0.000 0.795 37 S HN 0.270 nan 8.310 nan 0.000 0.462 38 L N -1.280 119.949 121.223 0.011 0.000 2.379 38 L HA 0.794 5.107 4.340 -0.046 0.000 0.190 38 L C 1.273 178.145 176.870 0.003 0.000 1.111 38 L CA 0.930 55.776 54.840 0.009 0.000 0.820 38 L CB -1.328 40.736 42.059 0.009 0.000 1.046 38 L HN 0.345 nan 8.230 nan 0.000 0.485 39 G N -0.170 108.628 108.800 -0.003 0.000 2.013 39 G HA2 -0.034 3.899 3.960 -0.046 0.000 0.076 39 G HA3 -0.034 3.899 3.960 -0.046 0.000 0.076 39 G C 0.294 175.187 174.900 -0.013 0.000 1.053 39 G CA 0.522 45.618 45.100 -0.007 0.000 1.230 39 G HN 0.822 nan 8.290 nan 0.000 0.431 40 S N 0.549 116.242 115.700 -0.011 0.000 2.819 40 S HA 0.439 4.881 4.470 -0.046 0.000 0.249 40 S C 0.203 174.797 174.600 -0.010 0.000 1.030 40 S CA 0.558 58.749 58.200 -0.015 0.000 1.052 40 S CB 0.387 63.579 63.200 -0.013 0.000 1.017 40 S HN 0.673 nan 8.310 nan 0.000 0.576 41 E N 1.813 122.010 120.200 -0.005 0.000 2.408 41 E HA 0.214 4.537 4.350 -0.046 0.000 0.259 41 E C -0.357 176.242 176.600 -0.001 0.000 1.110 41 E CA -0.158 56.243 56.400 0.000 0.000 0.929 41 E CB 0.510 30.213 29.700 0.005 0.000 0.971 41 E HN 0.474 nan 8.360 nan 0.000 0.438 42 E N 0.797 121.003 120.200 0.010 0.000 2.373 42 E HA 0.095 4.418 4.350 -0.046 0.000 0.263 42 E C -0.554 176.064 176.600 0.030 0.000 1.073 42 E CA -0.695 55.719 56.400 0.024 0.000 0.894 42 E CB 0.538 30.267 29.700 0.048 0.000 1.008 42 E HN 0.118 nan 8.360 nan 0.000 0.420 43 L N 2.218 123.472 121.223 0.052 0.000 2.485 43 L HA 0.028 4.341 4.340 -0.046 0.000 0.275 43 L C 0.878 177.763 176.870 0.025 0.000 1.207 43 L CA 0.499 55.371 54.840 0.054 0.000 0.855 43 L CB 0.022 42.140 42.059 0.099 0.000 1.114 43 L HN 0.676 nan 8.230 nan 0.000 0.485 44 T N -0.230 114.330 114.554 0.010 0.000 2.813 44 T HA 0.241 4.564 4.350 -0.046 0.000 0.297 44 T C 1.545 176.216 174.700 -0.048 0.000 1.036 44 T CA -0.630 61.464 62.100 -0.011 0.000 1.044 44 T CB 0.619 69.489 68.868 0.003 0.000 0.993 44 T HN 0.262 nan 8.240 nan 0.000 0.535 45 V N 2.211 122.089 119.914 -0.059 0.000 2.250 45 V HA -0.255 3.837 4.120 -0.046 0.000 0.250 45 V C 2.896 178.954 176.094 -0.061 0.000 1.060 45 V CA 2.648 64.894 62.300 -0.091 0.000 1.030 45 V CB -1.238 30.556 31.823 -0.050 0.000 0.643 45 V HN 1.113 nan 8.190 nan 0.000 0.445 46 E N 0.213 120.405 120.200 -0.014 0.000 2.150 46 E HA -0.270 4.052 4.350 -0.046 0.000 0.193 46 E C 1.922 178.540 176.600 0.030 0.000 0.985 46 E CA 1.710 58.119 56.400 0.015 0.000 0.814 46 E CB -0.337 29.378 29.700 0.026 0.000 0.752 46 E HN 0.741 nan 8.360 nan 0.000 0.466 47 E N 0.882 121.096 120.200 0.023 0.000 2.028 47 E HA -0.120 4.203 4.350 -0.046 0.000 0.191 47 E C 2.272 178.914 176.600 0.069 0.000 0.988 47 E CA 0.775 57.206 56.400 0.052 0.000 0.799 47 E CB -0.104 29.627 29.700 0.052 0.000 0.755 47 E HN 0.180 nan 8.360 nan 0.000 0.447 48 R N 0.753 121.254 120.500 0.001 0.000 2.162 48 R HA -0.264 4.048 4.340 -0.046 0.000 0.245 48 R C 2.071 178.452 176.300 0.135 0.000 1.129 48 R CA 2.313 58.368 56.100 -0.075 0.000 0.940 48 R CB -0.583 29.358 30.300 -0.597 0.000 0.875 48 R HN 0.274 nan 8.270 nan 0.000 0.437 49 N N 0.089 118.847 118.700 0.097 0.000 2.120 49 N HA -0.147 4.565 4.740 -0.046 0.000 0.188 49 N C 1.897 177.525 175.510 0.197 0.000 1.024 49 N CA 0.982 54.155 53.050 0.204 0.000 0.852 49 N CB -0.131 38.434 38.487 0.129 0.000 1.003 49 N HN 0.154 nan 8.380 nan 0.000 0.424 50 L N 0.379 121.691 121.223 0.149 0.000 2.141 50 L HA -0.109 4.203 4.340 -0.046 0.000 0.209 50 L C 2.201 179.182 176.870 0.185 0.000 1.094 50 L CA 0.409 55.336 54.840 0.145 0.000 0.763 50 L CB -0.198 41.928 42.059 0.112 0.000 0.908 50 L HN 0.249 nan 8.230 nan 0.000 0.437 51 L N -0.361 120.996 121.223 0.222 0.000 2.072 51 L HA -0.161 4.151 4.340 -0.046 0.000 0.205 51 L C 2.761 179.835 176.870 0.340 0.000 1.079 51 L CA 2.069 57.078 54.840 0.282 0.000 0.752 51 L CB -0.424 41.815 42.059 0.300 0.000 0.906 51 L HN 0.320 nan 8.230 nan 0.000 0.436 52 S N -2.125 113.780 115.700 0.342 0.000 2.428 52 S HA -0.088 4.354 4.470 -0.046 0.000 0.230 52 S C 1.883 176.639 174.600 0.262 0.000 1.014 52 S CA 1.043 59.437 58.200 0.323 0.000 0.957 52 S CB -0.896 62.481 63.200 0.295 0.000 0.784 52 S HN 0.225 nan 8.310 nan 0.000 0.499 53 V N 2.238 122.276 119.914 0.206 0.000 2.379 53 V HA -0.021 4.072 4.120 -0.046 0.000 0.245 53 V C 3.125 179.274 176.094 0.091 0.000 1.044 53 V CA 1.531 63.908 62.300 0.128 0.000 1.036 53 V CB -1.329 30.565 31.823 0.120 0.000 0.664 53 V HN 0.651 nan 8.190 nan 0.000 0.453 54 A N -1.054 121.850 122.820 0.139 0.000 1.877 54 A HA -0.231 4.062 4.320 -0.046 0.000 0.216 54 A C 2.075 179.658 177.584 -0.003 0.000 1.186 54 A CA 1.861 53.948 52.037 0.082 0.000 0.620 54 A CB -0.791 18.250 19.000 0.068 0.000 0.822 54 A HN 0.552 nan 8.150 nan 0.000 0.443 55 Y N 0.114 120.466 120.300 0.086 0.000 2.293 55 Y HA -0.160 4.364 4.550 -0.043 0.000 0.291 55 Y C 2.432 178.429 175.900 0.161 0.000 1.137 55 Y CA 1.898 60.054 58.100 0.093 0.000 1.202 55 Y CB -0.102 38.373 38.460 0.025 0.000 0.990 55 Y HN 0.451 nan 8.280 nan 0.000 0.537 56 K N 0.474 121.048 120.400 0.291 0.000 2.057 56 K HA -0.157 4.135 4.320 -0.046 0.000 0.206 56 K C 1.542 178.125 176.600 -0.027 0.000 1.050 56 K CA 2.049 58.439 56.287 0.172 0.000 0.935 56 K CB -0.325 32.247 32.500 0.119 0.000 0.715 56 K HN 0.167 nan 8.250 nan 0.000 0.439 57 N N -0.086 118.510 118.700 -0.174 0.000 2.084 57 N HA -0.134 4.579 4.740 -0.046 0.000 0.190 57 N C 1.574 176.943 175.510 -0.236 0.000 1.030 57 N CA 1.617 54.420 53.050 -0.412 0.000 0.849 57 N CB -0.120 37.658 38.487 -1.181 0.000 1.012 57 N HN -0.024 nan 8.380 nan 0.000 0.423 58 V N 0.858 120.705 119.914 -0.112 0.000 2.295 58 V HA -0.184 3.909 4.120 -0.046 0.000 0.246 58 V C 2.060 178.156 176.094 0.004 0.000 1.049 58 V CA 1.368 63.656 62.300 -0.019 0.000 1.024 58 V CB -0.417 31.384 31.823 -0.038 0.000 0.648 58 V HN 0.344 nan 8.190 nan 0.000 0.447 59 I N 0.256 120.858 120.570 0.054 0.000 2.439 59 I HA -0.097 4.046 4.170 -0.046 0.000 0.251 59 I C 2.311 178.368 176.117 -0.099 0.000 1.139 59 I CA 1.435 62.752 61.300 0.028 0.000 1.438 59 I CB -0.398 37.691 38.000 0.148 0.000 1.085 59 I HN 0.344 nan 8.210 nan 0.000 0.427 60 G N 0.020 108.744 108.800 -0.127 0.000 2.402 60 G HA2 -0.256 3.677 3.960 -0.046 0.000 0.216 60 G HA3 -0.256 3.677 3.960 -0.046 0.000 0.216 60 G C 1.773 176.622 174.900 -0.087 0.000 1.162 60 G CA 0.623 45.634 45.100 -0.150 0.000 0.777 60 G HN 0.522 nan 8.290 nan 0.000 0.539 61 A N 0.651 123.436 122.820 -0.058 0.000 1.986 61 A HA -0.108 4.185 4.320 -0.046 0.000 0.220 61 A C 2.470 180.043 177.584 -0.018 0.000 1.171 61 A CA 2.118 54.142 52.037 -0.021 0.000 0.640 61 A CB -0.305 18.698 19.000 0.004 0.000 0.811 61 A HN 0.326 nan 8.150 nan 0.000 0.451 62 R N -1.246 119.232 120.500 -0.037 0.000 2.080 62 R HA 0.141 4.454 4.340 -0.046 0.000 0.222 62 R C 2.315 178.604 176.300 -0.018 0.000 1.107 62 R CA 1.159 57.235 56.100 -0.039 0.000 0.980 62 R CB -0.372 29.888 30.300 -0.068 0.000 0.879 62 R HN 0.506 nan 8.270 nan 0.000 0.439 63 R N 0.059 120.520 120.500 -0.065 0.000 2.113 63 R HA -0.183 4.130 4.340 -0.046 0.000 0.244 63 R C 2.129 178.476 176.300 0.078 0.000 1.142 63 R CA 2.014 58.094 56.100 -0.033 0.000 0.953 63 R CB -0.483 29.728 30.300 -0.148 0.000 0.860 63 R HN 0.281 nan 8.270 nan 0.000 0.438 64 A N -0.344 122.496 122.820 0.033 0.000 1.898 64 A HA -0.122 4.171 4.320 -0.046 0.000 0.216 64 A C 2.168 179.793 177.584 0.069 0.000 1.181 64 A CA 1.733 53.800 52.037 0.051 0.000 0.620 64 A CB -0.426 18.585 19.000 0.019 0.000 0.819 64 A HN 0.284 nan 8.150 nan 0.000 0.442 65 S N -1.612 114.123 115.700 0.059 0.000 2.348 65 S HA -0.209 4.234 4.470 -0.046 0.000 0.221 65 S C 1.539 176.181 174.600 0.069 0.000 1.033 65 S CA 1.413 59.641 58.200 0.047 0.000 1.010 65 S CB -0.536 62.671 63.200 0.011 0.000 0.891 65 S HN 0.791 nan 8.310 nan 0.000 0.442 66 W N 2.441 123.688 121.300 -0.088 0.000 2.335 66 W HA -0.172 4.465 4.660 -0.040 0.000 0.311 66 W C 2.417 178.920 176.519 -0.026 0.000 1.213 66 W CA 1.556 58.849 57.345 -0.087 0.000 1.274 66 W CB -0.278 29.099 29.460 -0.138 0.000 1.148 66 W HN 0.140 nan 8.180 nan 0.000 0.498 67 R N -0.276 120.381 120.500 0.261 0.000 2.080 67 R HA -0.194 4.118 4.340 -0.046 0.000 0.236 67 R C 2.216 178.479 176.300 -0.063 0.000 1.137 67 R CA 2.420 58.588 56.100 0.113 0.000 0.943 67 R CB -0.893 29.513 30.300 0.177 0.000 0.846 67 R HN 0.268 nan 8.270 nan 0.000 0.431 68 I N -0.136 120.419 120.570 -0.024 0.000 2.315 68 I HA -0.252 3.891 4.170 -0.046 0.000 0.248 68 I C 1.813 177.882 176.117 -0.079 0.000 1.117 68 I CA 0.916 62.195 61.300 -0.036 0.000 1.404 68 I CB -0.045 37.954 38.000 -0.002 0.000 1.071 68 I HN 0.119 nan 8.210 nan 0.000 0.419 69 I N -0.298 120.205 120.570 -0.112 0.000 2.353 69 I HA -0.248 3.895 4.170 -0.046 0.000 0.248 69 I C 2.654 178.627 176.117 -0.240 0.000 1.119 69 I CA 1.305 62.530 61.300 -0.125 0.000 1.417 69 I CB -0.408 37.555 38.000 -0.061 0.000 1.078 69 I HN 0.065 nan 8.210 nan 0.000 0.421 70 S N -1.147 114.289 115.700 -0.440 0.000 2.423 70 S HA -0.152 4.291 4.470 -0.046 0.000 0.231 70 S C 2.300 176.733 174.600 -0.278 0.000 1.014 70 S CA 1.606 59.477 58.200 -0.548 0.000 0.965 70 S CB -0.287 62.250 63.200 -1.106 0.000 0.785 70 S HN 0.483 nan 8.310 nan 0.000 0.495 71 S N 0.548 116.134 115.700 -0.189 0.000 2.377 71 S HA 0.114 4.557 4.470 -0.046 0.000 0.223 71 S C 1.724 176.279 174.600 -0.075 0.000 1.030 71 S CA 0.833 58.974 58.200 -0.098 0.000 0.970 71 S CB -0.379 62.786 63.200 -0.059 0.000 0.830 71 S HN 0.592 nan 8.310 nan 0.000 0.473 72 I N 1.387 121.909 120.570 -0.079 0.000 2.394 72 I HA -0.123 4.019 4.170 -0.046 0.000 0.251 72 I C 2.613 178.696 176.117 -0.056 0.000 1.136 72 I CA 1.318 62.581 61.300 -0.061 0.000 1.425 72 I CB -0.338 37.624 38.000 -0.063 0.000 1.079 72 I HN 0.447 nan 8.210 nan 0.000 0.425 73 E N 0.814 120.969 120.200 -0.075 0.000 2.110 73 E HA -0.279 4.043 4.350 -0.046 0.000 0.193 73 E C 2.183 178.762 176.600 -0.035 0.000 0.988 73 E CA 1.338 57.705 56.400 -0.054 0.000 0.804 73 E CB 0.076 29.727 29.700 -0.082 0.000 0.745 73 E HN 0.542 nan 8.360 nan 0.000 0.458 74 Q N -0.074 119.698 119.800 -0.046 0.000 2.123 74 Q HA -0.106 4.206 4.340 -0.046 0.000 0.199 74 Q C 2.007 178.000 176.000 -0.012 0.000 0.966 74 Q CA 1.171 56.959 55.803 -0.026 0.000 0.845 74 Q CB 0.138 28.859 28.738 -0.029 0.000 0.907 74 Q HN 0.087 nan 8.270 nan 0.000 0.439 75 K N 0.144 120.535 120.400 -0.015 0.000 2.217 75 K HA -0.149 4.144 4.320 -0.046 0.000 0.202 75 K C 1.697 178.301 176.600 0.007 0.000 1.051 75 K CA 0.928 57.213 56.287 -0.004 0.000 0.952 75 K CB 0.169 32.663 32.500 -0.009 0.000 0.736 75 K HN -0.004 nan 8.250 nan 0.000 0.453 76 E N 0.695 120.902 120.200 0.011 0.000 2.318 76 E HA -0.109 4.213 4.350 -0.046 0.000 0.193 76 E C 1.532 178.152 176.600 0.033 0.000 0.998 76 E CA 0.666 57.090 56.400 0.039 0.000 0.859 76 E CB 0.254 29.989 29.700 0.058 0.000 0.812 76 E HN 0.152 nan 8.360 nan 0.000 0.492 77 E N -0.583 119.628 120.200 0.017 0.000 2.107 77 E HA -0.052 4.270 4.350 -0.046 0.000 0.191 77 E C 1.736 178.342 176.600 0.010 0.000 0.982 77 E CA 1.324 57.732 56.400 0.013 0.000 0.809 77 E CB -0.134 29.571 29.700 0.008 0.000 0.756 77 E HN 0.090 nan 8.360 nan 0.000 0.459 78 S N 0.093 115.798 115.700 0.009 0.000 2.383 78 S HA -0.076 4.366 4.470 -0.046 0.000 0.227 78 S C 1.781 176.386 174.600 0.009 0.000 1.026 78 S CA 0.953 59.158 58.200 0.008 0.000 0.981 78 S CB -0.191 63.014 63.200 0.007 0.000 0.818 78 S HN 0.247 nan 8.310 nan 0.000 0.472 79 R N 0.360 120.868 120.500 0.013 0.000 2.280 79 R HA 0.052 4.364 4.340 -0.046 0.000 0.207 79 R C 1.659 177.963 176.300 0.006 0.000 1.043 79 R CA 0.554 56.662 56.100 0.014 0.000 1.006 79 R CB -0.289 30.027 30.300 0.026 0.000 0.885 79 R HN 0.518 nan 8.270 nan 0.000 0.467 80 G N 1.084 109.887 108.800 0.005 0.000 2.162 80 G HA2 -0.261 3.671 3.960 -0.046 0.000 0.260 80 G HA3 -0.261 3.671 3.960 -0.046 0.000 0.260 80 G C -0.350 174.541 174.900 -0.015 0.000 0.976 80 G CA 0.052 45.149 45.100 -0.004 0.000 0.655 80 G HN 0.297 nan 8.290 nan 0.000 0.533 81 N N 1.025 119.718 118.700 -0.011 0.000 2.498 81 N HA 0.298 5.011 4.740 -0.046 0.000 0.277 81 N C 1.172 176.658 175.510 -0.041 0.000 1.208 81 N CA 0.324 53.342 53.050 -0.054 0.000 1.029 81 N CB 1.203 39.668 38.487 -0.036 0.000 1.403 81 N HN 0.479 nan 8.380 nan 0.000 0.500 82 E N 1.291 121.461 120.200 -0.050 0.000 2.208 82 E HA -0.142 4.181 4.350 -0.046 0.000 0.193 82 E C 1.316 177.906 176.600 -0.018 0.000 0.988 82 E CA 1.030 57.416 56.400 -0.022 0.000 0.828 82 E CB 0.268 29.957 29.700 -0.019 0.000 0.763 82 E HN 0.448 nan 8.360 nan 0.000 0.478 83 E N -0.966 119.199 120.200 -0.059 0.000 2.076 83 E HA -0.078 4.244 4.350 -0.046 0.000 0.190 83 E C 1.651 178.275 176.600 0.040 0.000 0.979 83 E CA 1.212 57.590 56.400 -0.037 0.000 0.807 83 E CB -0.186 29.463 29.700 -0.085 0.000 0.761 83 E HN 0.533 nan 8.360 nan 0.000 0.454 84 H N -0.974 118.087 119.070 -0.015 0.000 2.289 84 H HA -0.138 4.390 4.556 -0.046 0.000 0.296 84 H C 2.094 177.412 175.328 -0.017 0.000 1.091 84 H CA 1.353 57.388 56.048 -0.021 0.000 1.274 84 H CB 0.026 29.774 29.762 -0.023 0.000 1.364 84 H HN 0.021 nan 8.280 nan 0.000 0.490 85 V N 1.512 121.500 119.914 0.124 0.000 2.317 85 V HA -0.327 3.766 4.120 -0.046 0.000 0.251 85 V C 1.881 178.004 176.094 0.048 0.000 1.065 85 V CA 1.960 64.296 62.300 0.061 0.000 1.049 85 V CB -0.371 31.475 31.823 0.038 0.000 0.651 85 V HN 0.534 nan 8.190 nan 0.000 0.450 86 N N -0.261 118.467 118.700 0.047 0.000 2.142 86 N HA -0.108 4.604 4.740 -0.046 0.000 0.186 86 N C 2.116 177.654 175.510 0.047 0.000 1.023 86 N CA 1.671 54.745 53.050 0.040 0.000 0.852 86 N CB -0.468 38.037 38.487 0.030 0.000 0.998 86 N HN 0.377 nan 8.380 nan 0.000 0.424 87 S N 0.938 116.668 115.700 0.051 0.000 2.368 87 S HA 0.031 4.473 4.470 -0.046 0.000 0.225 87 S C 2.068 176.694 174.600 0.044 0.000 1.030 87 S CA 0.644 58.868 58.200 0.040 0.000 0.999 87 S CB -0.111 63.106 63.200 0.029 0.000 0.844 87 S HN 0.245 nan 8.310 nan 0.000 0.459 88 I N 0.784 121.378 120.570 0.040 0.000 2.133 88 I HA -0.145 3.997 4.170 -0.046 0.000 0.238 88 I C 2.712 178.875 176.117 0.076 0.000 1.074 88 I CA 1.007 62.335 61.300 0.046 0.000 1.342 88 I CB -0.385 37.619 38.000 0.007 0.000 1.053 88 I HN 0.175 nan 8.210 nan 0.000 0.404 89 R N 0.875 121.404 120.500 0.048 0.000 2.134 89 R HA -0.298 4.014 4.340 -0.046 0.000 0.248 89 R C 2.274 178.619 176.300 0.076 0.000 1.143 89 R CA 2.390 58.520 56.100 0.050 0.000 0.957 89 R CB -0.359 29.968 30.300 0.045 0.000 0.867 89 R HN 0.431 nan 8.270 nan 0.000 0.441 90 E N -0.914 119.340 120.200 0.089 0.000 2.077 90 E HA -0.239 4.084 4.350 -0.046 0.000 0.193 90 E C 1.805 178.494 176.600 0.148 0.000 0.989 90 E CA 1.166 57.627 56.400 0.100 0.000 0.800 90 E CB -0.198 29.555 29.700 0.088 0.000 0.746 90 E HN 0.359 nan 8.360 nan 0.000 0.452 91 Y N 1.514 121.815 120.300 0.001 0.000 2.181 91 Y HA -0.177 4.347 4.550 -0.044 0.000 0.288 91 Y C 2.434 178.333 175.900 -0.002 0.000 1.146 91 Y CA 1.885 59.981 58.100 -0.005 0.000 1.164 91 Y CB -0.287 38.159 38.460 -0.022 0.000 0.982 91 Y HN -0.056 nan 8.280 nan 0.000 0.515 92 R N -0.771 119.763 120.500 0.056 0.000 2.096 92 R HA -0.150 4.163 4.340 -0.046 0.000 0.235 92 R C 2.406 178.720 176.300 0.023 0.000 1.127 92 R CA 1.516 57.602 56.100 -0.025 0.000 0.968 92 R CB -0.303 29.966 30.300 -0.051 0.000 0.861 92 R HN 0.240 nan 8.270 nan 0.000 0.440 93 S N 0.517 116.245 115.700 0.047 0.000 2.368 93 S HA -0.160 4.283 4.470 -0.046 0.000 0.225 93 S C 1.666 176.269 174.600 0.004 0.000 1.030 93 S CA 1.438 59.672 58.200 0.057 0.000 0.999 93 S CB -0.127 63.113 63.200 0.067 0.000 0.844 93 S HN 0.345 nan 8.310 nan 0.000 0.459 94 K N 0.798 121.174 120.400 -0.040 0.000 2.009 94 K HA -0.088 4.205 4.320 -0.046 0.000 0.210 94 K C 1.920 178.443 176.600 -0.130 0.000 1.049 94 K CA 1.538 57.774 56.287 -0.085 0.000 0.929 94 K CB -0.294 32.134 32.500 -0.120 0.000 0.714 94 K HN 0.313 nan 8.250 nan 0.000 0.440 95 I N 0.805 121.258 120.570 -0.195 0.000 2.226 95 I HA -0.256 3.886 4.170 -0.046 0.000 0.245 95 I C 2.106 178.125 176.117 -0.163 0.000 1.100 95 I CA 1.368 62.568 61.300 -0.167 0.000 1.374 95 I CB -0.250 37.657 38.000 -0.154 0.000 1.057 95 I HN 0.265 nan 8.210 nan 0.000 0.413 96 E N 0.663 120.782 120.200 -0.135 0.000 2.110 96 E HA -0.267 4.055 4.350 -0.046 0.000 0.193 96 E C 1.838 178.359 176.600 -0.133 0.000 0.988 96 E CA 1.487 57.699 56.400 -0.313 0.000 0.804 96 E CB -0.215 29.447 29.700 -0.064 0.000 0.745 96 E HN 0.443 nan 8.360 nan 0.000 0.458 97 N N 1.000 119.680 118.700 -0.033 0.000 2.069 97 N HA -0.218 4.495 4.740 -0.046 0.000 0.191 97 N C 1.543 177.048 175.510 -0.008 0.000 1.031 97 N CA 1.641 54.697 53.050 0.011 0.000 0.852 97 N CB 0.108 38.600 38.487 0.009 0.000 1.018 97 N HN 0.157 nan 8.380 nan 0.000 0.423 98 E N -0.093 120.076 120.200 -0.052 0.000 2.047 98 E HA -0.150 4.173 4.350 -0.046 0.000 0.191 98 E C 2.118 178.701 176.600 -0.029 0.000 0.987 98 E CA 1.000 57.376 56.400 -0.040 0.000 0.799 98 E CB -0.183 29.483 29.700 -0.057 0.000 0.752 98 E HN 0.396 nan 8.360 nan 0.000 0.449 99 L N 0.944 122.101 121.223 -0.109 0.000 2.042 99 L HA -0.231 4.082 4.340 -0.046 0.000 0.210 99 L C 2.554 179.500 176.870 0.128 0.000 1.076 99 L CA 1.125 55.916 54.840 -0.081 0.000 0.749 99 L CB -0.310 41.463 42.059 -0.476 0.000 0.893 99 L HN 0.056 nan 8.230 nan 0.000 0.432 100 S N -1.059 114.751 115.700 0.183 0.000 2.368 100 S HA -0.190 4.253 4.470 -0.046 0.000 0.224 100 S C 2.221 176.890 174.600 0.114 0.000 1.029 100 S CA 1.185 59.518 58.200 0.222 0.000 0.988 100 S CB -0.080 63.247 63.200 0.211 0.000 0.838 100 S HN 0.241 nan 8.310 nan 0.000 0.462 101 K N 1.265 121.712 120.400 0.079 0.000 1.985 101 K HA 0.047 4.340 4.320 -0.046 0.000 0.210 101 K C 2.032 178.673 176.600 0.068 0.000 1.047 101 K CA 1.223 57.543 56.287 0.055 0.000 0.932 101 K CB -1.047 31.475 32.500 0.038 0.000 0.716 101 K HN 0.482 nan 8.250 nan 0.000 0.439 102 I N 0.408 121.033 120.570 0.092 0.000 2.145 102 I HA -0.392 3.750 4.170 -0.046 0.000 0.244 102 I C 2.625 178.808 176.117 0.109 0.000 1.075 102 I CA 1.631 63.021 61.300 0.150 0.000 1.332 102 I CB -0.534 37.569 38.000 0.173 0.000 1.033 102 I HN 0.284 nan 8.210 nan 0.000 0.410 103 C N 0.292 119.658 119.300 0.110 0.000 2.422 103 C HA -0.187 4.246 4.460 -0.046 0.000 0.279 103 C C 2.560 177.493 174.990 -0.095 0.000 1.305 103 C CA 1.358 60.408 59.018 0.053 0.000 1.757 103 C CB -1.135 26.692 27.740 0.144 0.000 1.962 103 C HN 0.600 nan 8.230 nan 0.000 0.499 104 D N 0.272 120.648 120.400 -0.041 0.000 2.149 104 D HA -0.017 4.596 4.640 -0.046 0.000 0.201 104 D C 2.231 178.475 176.300 -0.093 0.000 0.972 104 D CA 1.470 55.431 54.000 -0.064 0.000 0.835 104 D CB -0.328 40.462 40.800 -0.016 0.000 0.966 104 D HN 0.366 nan 8.370 nan 0.000 0.476 105 G N 0.785 109.552 108.800 -0.056 0.000 2.545 105 G HA2 -0.308 3.624 3.960 -0.046 0.000 0.217 105 G HA3 -0.308 3.624 3.960 -0.046 0.000 0.217 105 G C 1.578 176.344 174.900 -0.224 0.000 1.218 105 G CA 1.092 46.170 45.100 -0.037 0.000 0.787 105 G HN 0.372 nan 8.290 nan 0.000 0.571 106 I N 0.718 120.959 120.570 -0.549 0.000 2.315 106 I HA 0.034 4.176 4.170 -0.046 0.000 0.248 106 I C 2.567 178.400 176.117 -0.472 0.000 1.117 106 I CA 0.759 61.557 61.300 -0.836 0.000 1.404 106 I CB -0.271 36.783 38.000 -1.577 0.000 1.071 106 I HN 0.158 nan 8.210 nan 0.000 0.419 107 L N 0.359 121.355 121.223 -0.378 0.000 2.201 107 L HA -0.193 4.119 4.340 -0.046 0.000 0.212 107 L C 2.495 179.256 176.870 -0.180 0.000 1.105 107 L CA 1.397 56.074 54.840 -0.271 0.000 0.775 107 L CB -0.672 41.214 42.059 -0.290 0.000 0.913 107 L HN 0.322 nan 8.230 nan 0.000 0.440 108 K N 0.553 120.857 120.400 -0.160 0.000 2.007 108 K HA -0.218 4.074 4.320 -0.046 0.000 0.206 108 K C 2.192 178.729 176.600 -0.105 0.000 1.047 108 K CA 1.207 57.430 56.287 -0.106 0.000 0.937 108 K CB -0.222 32.230 32.500 -0.080 0.000 0.718 108 K HN 0.045 nan 8.250 nan 0.000 0.438 109 L N 1.461 122.611 121.223 -0.123 0.000 2.043 109 L HA -0.171 4.142 4.340 -0.046 0.000 0.212 109 L C 2.159 178.943 176.870 -0.143 0.000 1.075 109 L CA 1.444 56.214 54.840 -0.118 0.000 0.752 109 L CB -0.660 41.329 42.059 -0.116 0.000 0.891 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 L N -0.633 120.495 121.223 -0.158 0.000 2.027 110 L HA -0.190 4.122 4.340 -0.046 0.000 0.206 110 L C 2.289 179.089 176.870 -0.116 0.000 1.074 110 L CA 1.659 56.414 54.840 -0.143 0.000 0.745 110 L CB -1.363 40.635 42.059 -0.101 0.000 0.898 110 L HN 0.327 nan 8.230 nan 0.000 0.433 111 D N -0.842 119.502 120.400 -0.093 0.000 2.149 111 D HA -0.060 4.553 4.640 -0.046 0.000 0.201 111 D C 2.150 178.408 176.300 -0.069 0.000 0.972 111 D CA 1.366 55.326 54.000 -0.067 0.000 0.835 111 D CB 0.086 40.856 40.800 -0.051 0.000 0.966 111 D HN 0.307 nan 8.370 nan 0.000 0.476 112 A N 0.449 123.223 122.820 -0.076 0.000 1.903 112 A HA -0.056 4.236 4.320 -0.046 0.000 0.213 112 A C 2.016 179.556 177.584 -0.075 0.000 1.185 112 A CA 1.073 53.071 52.037 -0.065 0.000 0.628 112 A CB 0.173 19.139 19.000 -0.057 0.000 0.830 112 A HN 0.042 nan 8.150 nan 0.000 0.446 113 K N -1.159 119.180 120.400 -0.103 0.000 2.354 113 K HA 0.326 4.618 4.320 -0.046 0.000 0.210 113 K C 1.835 178.322 176.600 -0.187 0.000 1.184 113 K CA 0.314 56.529 56.287 -0.120 0.000 0.880 113 K CB -0.217 32.217 32.500 -0.111 0.000 1.328 113 K HN 0.324 nan 8.250 nan 0.000 0.466 114 L N 1.364 122.413 121.223 -0.291 0.000 2.027 114 L HA -0.070 4.243 4.340 -0.046 0.000 0.206 114 L C 2.476 179.048 176.870 -0.496 0.000 1.074 114 L CA 1.211 55.696 54.840 -0.592 0.000 0.745 114 L CB -0.570 40.910 42.059 -0.966 0.000 0.898 114 L HN 0.101 nan 8.230 nan 0.000 0.433 115 I N 0.139 120.565 120.570 -0.240 0.000 2.142 115 I HA -0.176 3.966 4.170 -0.046 0.000 0.240 115 I C -0.134 175.961 176.117 -0.038 0.000 1.078 115 I CA 1.281 62.548 61.300 -0.054 0.000 1.343 115 I CB -1.499 36.495 38.000 -0.010 0.000 1.046 115 I HN 0.182 nan 8.210 nan 0.000 0.405 116 P HA -0.154 nan 4.420 nan 0.000 0.219 116 P C 1.493 178.773 177.300 -0.034 0.000 1.146 116 P CA 1.632 64.708 63.100 -0.039 0.000 0.808 116 P CB -0.046 31.627 31.700 -0.046 0.000 0.779 117 S N -2.148 113.518 115.700 -0.057 0.000 2.524 117 S HA 0.328 4.770 4.470 -0.046 0.000 0.215 117 S C 1.022 175.627 174.600 0.008 0.000 0.986 117 S CA -0.211 57.969 58.200 -0.032 0.000 0.911 117 S CB -0.603 62.572 63.200 -0.043 0.000 0.805 117 S HN 0.090 nan 8.310 nan 0.000 0.501 118 A N 1.244 124.091 122.820 0.046 0.000 2.545 118 A HA 0.661 4.953 4.320 -0.046 0.000 0.253 118 A C 1.290 178.919 177.584 0.074 0.000 1.074 118 A CA 0.340 52.453 52.037 0.127 0.000 0.760 118 A CB -0.226 18.929 19.000 0.258 0.000 1.005 118 A HN 0.776 nan 8.150 nan 0.000 0.506 119 A N 2.905 125.759 122.820 0.057 0.000 1.909 119 A HA 0.342 4.634 4.320 -0.046 0.000 0.209 119 A C 1.557 179.159 177.584 0.031 0.000 1.247 119 A CA 0.937 52.995 52.037 0.035 0.000 0.660 119 A CB -0.930 18.084 19.000 0.025 0.000 0.910 119 A HN 1.580 nan 8.150 nan 0.000 0.465 120 S N -0.261 115.455 115.700 0.028 0.000 2.572 120 S HA 0.377 4.820 4.470 -0.046 0.000 0.279 120 S C 1.258 175.868 174.600 0.016 0.000 1.341 120 S CA 0.048 58.258 58.200 0.016 0.000 1.043 120 S CB 1.164 64.369 63.200 0.007 0.000 0.887 120 S HN 0.739 nan 8.310 nan 0.000 0.516 121 G N 1.338 110.139 108.800 0.003 0.000 2.448 121 G HA2 -0.157 3.776 3.960 -0.046 0.000 0.219 121 G HA3 -0.157 3.776 3.960 -0.046 0.000 0.219 121 G C 0.892 175.776 174.900 -0.028 0.000 1.127 121 G CA 0.696 45.793 45.100 -0.004 0.000 0.766 121 G HN 0.767 nan 8.290 nan 0.000 0.552 122 D N 1.211 121.577 120.400 -0.056 0.000 2.137 122 D HA -0.164 4.449 4.640 -0.046 0.000 0.189 122 D C 3.002 179.282 176.300 -0.034 0.000 0.998 122 D CA 1.931 55.875 54.000 -0.093 0.000 0.839 122 D CB -0.358 40.400 40.800 -0.070 0.000 0.962 122 D HN 0.400 nan 8.370 nan 0.000 0.446 123 S N -0.306 115.378 115.700 -0.027 0.000 2.383 123 S HA -0.136 4.306 4.470 -0.046 0.000 0.227 123 S C 2.150 176.803 174.600 0.088 0.000 1.026 123 S CA 1.808 59.984 58.200 -0.040 0.000 0.981 123 S CB -0.771 62.451 63.200 0.036 0.000 0.818 123 S HN 0.436 nan 8.310 nan 0.000 0.472 124 K N 1.779 122.241 120.400 0.103 0.000 2.026 124 K HA 0.080 4.372 4.320 -0.046 0.000 0.208 124 K C 2.325 178.993 176.600 0.112 0.000 1.048 124 K CA 1.664 58.031 56.287 0.134 0.000 0.929 124 K CB -1.684 30.864 32.500 0.080 0.000 0.713 124 K HN 0.326 nan 8.250 nan 0.000 0.439 125 V N -0.031 119.918 119.914 0.059 0.000 2.332 125 V HA -0.169 3.923 4.120 -0.046 0.000 0.248 125 V C 2.238 178.360 176.094 0.047 0.000 1.055 125 V CA 1.951 64.274 62.300 0.037 0.000 1.038 125 V CB -0.608 31.214 31.823 -0.003 0.000 0.651 125 V HN 0.595 nan 8.190 nan 0.000 0.450 126 F N 0.242 120.109 119.950 -0.139 0.000 2.046 126 F HA -0.261 4.240 4.527 -0.044 0.000 0.297 126 F C 2.248 177.934 175.800 -0.189 0.000 1.123 126 F CA 2.061 59.924 58.000 -0.227 0.000 1.199 126 F CB -0.410 38.324 39.000 -0.444 0.000 0.972 126 F HN 0.189 nan 8.300 nan 0.000 0.474 127 Y N -0.144 120.351 120.300 0.324 0.000 2.373 127 Y HA -0.055 4.466 4.550 -0.048 0.000 0.293 127 Y C 2.214 178.144 175.900 0.050 0.000 1.129 127 Y CA 0.857 59.073 58.100 0.194 0.000 1.226 127 Y CB -0.800 37.760 38.460 0.166 0.000 1.000 127 Y HN 0.085 nan 8.280 nan 0.000 0.549 128 L N -0.243 121.073 121.223 0.154 0.000 2.240 128 L HA -0.137 4.176 4.340 -0.046 0.000 0.211 128 L C 2.475 179.357 176.870 0.019 0.000 1.106 128 L CA 1.051 55.927 54.840 0.059 0.000 0.793 128 L CB -0.256 41.825 42.059 0.037 0.000 0.927 128 L HN 0.128 nan 8.230 nan 0.000 0.446 129 K N 0.367 120.770 120.400 0.006 0.000 2.007 129 K HA -0.143 4.149 4.320 -0.046 0.000 0.206 129 K C 2.225 178.821 176.600 -0.007 0.000 1.047 129 K CA 1.179 57.475 56.287 0.016 0.000 0.937 129 K CB -0.024 32.407 32.500 -0.114 0.000 0.718 129 K HN 0.116 nan 8.250 nan 0.000 0.438 130 M N 1.103 120.664 119.600 -0.065 0.000 2.088 130 M HA -0.271 4.181 4.480 -0.046 0.000 0.256 130 M C 2.418 178.753 176.300 0.059 0.000 1.071 130 M CA 1.964 57.281 55.300 0.028 0.000 1.097 130 M CB -0.423 32.230 32.600 0.088 0.000 1.315 130 M HN 0.163 nan 8.290 nan 0.000 0.406 131 K N 0.030 120.439 120.400 0.014 0.000 2.103 131 K HA -0.162 4.131 4.320 -0.046 0.000 0.207 131 K C 1.920 178.441 176.600 -0.130 0.000 1.048 131 K CA 1.684 57.949 56.287 -0.038 0.000 0.930 131 K CB -0.370 32.125 32.500 -0.008 0.000 0.716 131 K HN 0.437 nan 8.250 nan 0.000 0.444 132 G N 1.011 109.639 108.800 -0.287 0.000 2.421 132 G HA2 -0.262 3.671 3.960 -0.046 0.000 0.216 132 G HA3 -0.262 3.671 3.960 -0.046 0.000 0.216 132 G C 1.028 175.510 174.900 -0.697 0.000 1.171 132 G CA 1.090 45.683 45.100 -0.845 0.000 0.775 132 G HN 0.330 nan 8.290 nan 0.000 0.543 133 D N 0.112 120.275 120.400 -0.396 0.000 2.104 133 D HA -0.121 4.492 4.640 -0.046 0.000 0.194 133 D C 2.164 177.722 176.300 -1.238 0.000 0.994 133 D CA 1.016 54.603 54.000 -0.689 0.000 0.830 133 D CB -0.389 40.083 40.800 -0.547 0.000 0.959 133 D HN 0.463 nan 8.370 nan 0.000 0.452 134 Y N 0.337 120.271 120.300 -0.610 0.000 2.314 134 Y HA -0.115 4.405 4.550 -0.050 0.000 0.293 134 Y C 2.630 178.275 175.900 -0.424 0.000 1.129 134 Y CA 0.942 58.756 58.100 -0.477 0.000 1.201 134 Y CB -0.264 38.010 38.460 -0.309 0.000 0.999 134 Y HN 0.201 nan 8.280 nan 0.000 0.541 135 H N -0.231 118.672 119.070 -0.279 0.000 2.321 135 H HA -0.136 4.404 4.556 -0.026 0.000 0.300 135 H C 2.366 177.515 175.328 -0.299 0.000 1.087 135 H CA 1.656 57.539 56.048 -0.276 0.000 1.319 135 H CB -0.237 29.318 29.762 -0.344 0.000 1.379 135 H HN 0.275 nan 8.280 nan 0.000 0.501 136 R N 0.634 120.950 120.500 -0.307 0.000 2.096 136 R HA -0.186 4.126 4.340 -0.046 0.000 0.240 136 R C 2.086 178.332 176.300 -0.091 0.000 1.139 136 R CA 1.804 57.778 56.100 -0.211 0.000 0.952 136 R CB -0.384 29.788 30.300 -0.214 0.000 0.854 136 R HN 0.393 nan 8.270 nan 0.000 0.436 137 Y N 0.214 120.461 120.300 -0.089 0.000 2.352 137 Y HA -0.141 4.383 4.550 -0.042 0.000 0.292 137 Y C 2.203 178.091 175.900 -0.020 0.000 1.136 137 Y CA 0.216 58.288 58.100 -0.045 0.000 1.227 137 Y CB -0.117 38.309 38.460 -0.056 0.000 0.991 137 Y HN 0.067 nan 8.280 nan 0.000 0.545 138 L N -0.107 121.120 121.223 0.006 0.000 2.056 138 L HA -0.181 4.132 4.340 -0.046 0.000 0.207 138 L C 2.711 179.326 176.870 -0.425 0.000 1.078 138 L CA 0.928 55.608 54.840 -0.267 0.000 0.749 138 L CB -0.690 41.253 42.059 -0.193 0.000 0.901 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 A N -0.429 122.279 122.820 -0.188 0.000 2.125 139 A HA -0.192 4.101 4.320 -0.046 0.000 0.219 139 A C 2.092 179.605 177.584 -0.118 0.000 1.156 139 A CA 1.245 53.199 52.037 -0.138 0.000 0.671 139 A CB -0.390 18.599 19.000 -0.017 0.000 0.794 139 A HN 0.433 nan 8.150 nan 0.000 0.459 140 E N -1.418 118.723 120.200 -0.098 0.000 2.204 140 E HA -0.111 4.212 4.350 -0.046 0.000 0.194 140 E C 1.182 177.666 176.600 -0.195 0.000 0.989 140 E CA 1.579 57.937 56.400 -0.071 0.000 0.824 140 E CB -0.073 29.608 29.700 -0.031 0.000 0.756 140 E HN 0.952 nan 8.360 nan 0.000 0.477 141 F N -1.982 117.741 119.950 -0.379 0.000 2.876 141 F HA 0.410 4.922 4.527 -0.024 0.000 0.344 141 F C 0.318 176.079 175.800 -0.065 0.000 1.029 141 F CA -0.819 56.959 58.000 -0.371 0.000 1.154 141 F CB 0.229 38.710 39.000 -0.864 0.000 1.040 141 F HN -0.363 nan 8.300 nan 0.000 0.576 142 K N 2.443 122.435 120.400 -0.681 0.000 2.180 142 K HA 0.390 4.683 4.320 -0.046 0.000 0.251 142 K C 0.352 176.880 176.600 -0.119 0.000 1.014 142 K CA 0.604 56.657 56.287 -0.388 0.000 0.913 142 K CB 0.797 33.032 32.500 -0.440 0.000 1.008 142 K HN 0.448 nan 8.250 nan 0.000 0.490 143 T N -3.329 111.200 114.554 -0.043 0.000 2.901 143 T HA 0.639 4.962 4.350 -0.046 0.000 0.293 143 T C 0.709 175.403 174.700 -0.009 0.000 1.084 143 T CA -0.045 62.056 62.100 0.001 0.000 1.008 143 T CB 1.950 70.848 68.868 0.050 0.000 1.170 143 T HN 0.708 nan 8.240 nan 0.000 0.509 144 G N 1.370 110.169 108.800 -0.001 0.000 2.561 144 G HA2 -0.103 3.829 3.960 -0.046 0.000 0.289 144 G HA3 -0.103 3.829 3.960 -0.046 0.000 0.289 144 G C 1.233 176.123 174.900 -0.015 0.000 1.169 144 G CA 1.147 46.246 45.100 -0.003 0.000 0.980 144 G HN 1.814 nan 8.290 nan 0.000 0.550 145 A N -0.744 122.067 122.820 -0.015 0.000 1.929 145 A HA 0.197 4.489 4.320 -0.046 0.000 0.216 145 A C 2.133 179.696 177.584 -0.035 0.000 1.176 145 A CA 2.171 54.195 52.037 -0.021 0.000 0.628 145 A CB -0.451 18.539 19.000 -0.016 0.000 0.816 145 A HN 0.723 nan 8.150 nan 0.000 0.444 146 E N -0.587 119.589 120.200 -0.040 0.000 2.077 146 E HA -0.213 4.110 4.350 -0.046 0.000 0.193 146 E C 2.322 178.870 176.600 -0.087 0.000 0.989 146 E CA 1.083 57.445 56.400 -0.063 0.000 0.800 146 E CB -0.152 29.506 29.700 -0.070 0.000 0.746 146 E HN 0.564 nan 8.360 nan 0.000 0.452 147 R N 0.890 121.341 120.500 -0.081 0.000 2.070 147 R HA -0.182 4.130 4.340 -0.046 0.000 0.232 147 R C 2.659 178.926 176.300 -0.055 0.000 1.138 147 R CA 2.185 58.236 56.100 -0.082 0.000 0.936 147 R CB -0.261 30.005 30.300 -0.057 0.000 0.839 147 R HN -0.002 nan 8.270 nan 0.000 0.429 148 K N 1.281 121.658 120.400 -0.039 0.000 2.089 148 K HA -0.234 4.058 4.320 -0.046 0.000 0.210 148 K C 1.836 178.409 176.600 -0.045 0.000 1.048 148 K CA 2.056 58.325 56.287 -0.030 0.000 0.926 148 K CB -0.825 31.662 32.500 -0.023 0.000 0.714 148 K HN 0.561 nan 8.250 nan 0.000 0.448 149 E N -0.910 119.254 120.200 -0.060 0.000 2.072 149 E HA 0.015 4.338 4.350 -0.046 0.000 0.190 149 E C 2.465 178.992 176.600 -0.122 0.000 0.982 149 E CA 0.708 57.058 56.400 -0.083 0.000 0.803 149 E CB -0.119 29.540 29.700 -0.069 0.000 0.755 149 E HN 0.591 nan 8.360 nan 0.000 0.453 150 A N 1.328 124.089 122.820 -0.097 0.000 1.877 150 A HA -0.141 4.151 4.320 -0.046 0.000 0.216 150 A C 2.356 179.855 177.584 -0.141 0.000 1.186 150 A CA 1.803 53.782 52.037 -0.096 0.000 0.620 150 A CB -0.655 18.297 19.000 -0.079 0.000 0.822 150 A HN 0.343 nan 8.150 nan 0.000 0.443 151 A N -0.262 122.520 122.820 -0.064 0.000 1.877 151 A HA -0.178 4.115 4.320 -0.046 0.000 0.216 151 A C 1.923 179.476 177.584 -0.051 0.000 1.186 151 A CA 1.788 53.842 52.037 0.028 0.000 0.620 151 A CB -0.571 18.491 19.000 0.104 0.000 0.822 151 A HN 0.631 nan 8.150 nan 0.000 0.443 152 E N -0.106 120.042 120.200 -0.086 0.000 2.017 152 E HA -0.134 4.189 4.350 -0.046 0.000 0.193 152 E C 2.359 178.807 176.600 -0.253 0.000 0.997 152 E CA 1.489 57.818 56.400 -0.118 0.000 0.804 152 E CB -0.232 29.414 29.700 -0.090 0.000 0.757 152 E HN 0.555 nan 8.360 nan 0.000 0.448 153 S N 0.397 115.882 115.700 -0.359 0.000 2.392 153 S HA -0.225 4.218 4.470 -0.046 0.000 0.232 153 S C 2.092 176.270 174.600 -0.702 0.000 1.041 153 S CA 1.736 59.574 58.200 -0.604 0.000 1.026 153 S CB -0.559 62.030 63.200 -1.019 0.000 0.845 153 S HN 0.322 nan 8.310 nan 0.000 0.465 154 T N 2.506 116.656 114.554 -0.674 0.000 2.643 154 T HA -0.055 4.267 4.350 -0.046 0.000 0.264 154 T C 1.777 175.898 174.700 -0.965 0.000 1.045 154 T CA 1.234 62.801 62.100 -0.888 0.000 1.155 154 T CB -0.600 67.666 68.868 -1.002 0.000 0.863 154 T HN 0.180 nan 8.240 nan 0.000 0.420 155 L N 1.422 122.218 121.223 -0.713 0.000 2.051 155 L HA -0.181 4.132 4.340 -0.046 0.000 0.214 155 L C 2.787 179.495 176.870 -0.270 0.000 1.076 155 L CA 2.452 57.067 54.840 -0.376 0.000 0.758 155 L CB -1.101 40.950 42.059 -0.014 0.000 0.890 155 L HN 0.517 nan 8.230 nan 0.000 0.433 156 T N -3.544 110.848 114.554 -0.270 0.000 2.942 156 T HA -0.002 4.321 4.350 -0.046 0.000 0.265 156 T C 1.839 176.414 174.700 -0.208 0.000 1.062 156 T CA 0.871 62.863 62.100 -0.179 0.000 1.139 156 T CB -0.434 68.348 68.868 -0.143 0.000 0.883 156 T HN 0.341 nan 8.240 nan 0.000 0.468 157 A N 0.292 122.919 122.820 -0.322 0.000 1.897 157 A HA 0.103 4.396 4.320 -0.046 0.000 0.215 157 A C 2.186 179.629 177.584 -0.236 0.000 1.181 157 A CA 1.077 52.951 52.037 -0.272 0.000 0.620 157 A CB -1.057 17.752 19.000 -0.318 0.000 0.821 157 A HN 0.556 nan 8.150 nan 0.000 0.443 158 Y N 0.151 120.133 120.300 -0.530 0.000 2.242 158 Y HA -0.078 4.451 4.550 -0.035 0.000 0.291 158 Y C 2.336 177.876 175.900 -0.600 0.000 1.137 158 Y CA 1.037 58.641 58.100 -0.827 0.000 1.181 158 Y CB -0.570 36.898 38.460 -1.653 0.000 0.989 158 Y HN 0.290 nan 8.280 nan 0.000 0.527 159 K N -0.284 120.008 120.400 -0.179 0.000 2.057 159 K HA -0.142 4.151 4.320 -0.046 0.000 0.207 159 K C 2.317 178.945 176.600 0.048 0.000 1.049 159 K CA 1.047 57.378 56.287 0.073 0.000 0.931 159 K CB -0.210 32.357 32.500 0.112 0.000 0.714 159 K HN 0.227 nan 8.250 nan 0.000 0.440 160 A N 1.385 124.198 122.820 -0.012 0.000 1.851 160 A HA -0.172 4.120 4.320 -0.046 0.000 0.216 160 A C 2.354 179.947 177.584 0.014 0.000 1.195 160 A CA 2.106 54.143 52.037 0.000 0.000 0.622 160 A CB -0.990 17.997 19.000 -0.023 0.000 0.831 160 A HN 0.382 nan 8.150 nan 0.000 0.444 161 A N -1.044 121.775 122.820 -0.002 0.000 1.958 161 A HA -0.300 3.992 4.320 -0.046 0.000 0.221 161 A C 2.218 179.823 177.584 0.034 0.000 1.178 161 A CA 2.105 54.148 52.037 0.010 0.000 0.642 161 A CB -0.664 18.334 19.000 -0.004 0.000 0.816 161 A HN 0.706 nan 8.150 nan 0.000 0.453 162 Q N -0.642 119.200 119.800 0.070 0.000 2.020 162 Q HA -0.234 4.078 4.340 -0.046 0.000 0.202 162 Q C 1.361 177.423 176.000 0.103 0.000 0.982 162 Q CA 1.854 57.743 55.803 0.144 0.000 0.838 162 Q CB -0.217 28.713 28.738 0.320 0.000 0.899 162 Q HN 0.627 nan 8.270 nan 0.000 0.423 163 D N 0.142 120.596 120.400 0.091 0.000 2.265 163 D HA -0.146 4.466 4.640 -0.046 0.000 0.208 163 D C 1.608 177.935 176.300 0.045 0.000 0.977 163 D CA 1.028 55.068 54.000 0.066 0.000 0.871 163 D CB -0.002 40.832 40.800 0.057 0.000 0.925 163 D HN 0.363 nan 8.370 nan 0.000 0.485 164 I N 0.152 120.745 120.570 0.038 0.000 2.429 164 I HA -0.052 4.090 4.170 -0.046 0.000 0.247 164 I C 2.365 178.492 176.117 0.017 0.000 1.099 164 I CA 0.499 61.813 61.300 0.024 0.000 1.422 164 I CB -0.158 37.853 38.000 0.019 0.000 1.112 164 I HN -0.080 nan 8.210 nan 0.000 0.430 165 A N 0.968 123.800 122.820 0.019 0.000 1.917 165 A HA -0.224 4.068 4.320 -0.046 0.000 0.219 165 A C 2.291 179.887 177.584 0.020 0.000 1.182 165 A CA 2.618 54.660 52.037 0.009 0.000 0.633 165 A CB -1.216 17.796 19.000 0.020 0.000 0.819 165 A HN 0.461 nan 8.150 nan 0.000 0.448 166 T N -0.736 113.840 114.554 0.037 0.000 3.035 166 T HA -0.048 4.274 4.350 -0.046 0.000 0.268 166 T C 1.692 176.408 174.700 0.027 0.000 1.109 166 T CA 1.701 63.823 62.100 0.038 0.000 1.119 166 T CB -0.418 68.479 68.868 0.048 0.000 0.900 166 T HN 0.772 nan 8.240 nan 0.000 0.503 167 T N -1.235 113.333 114.554 0.023 0.000 3.023 167 T HA 0.304 4.626 4.350 -0.046 0.000 0.253 167 T C 1.325 176.033 174.700 0.012 0.000 1.038 167 T CA -0.179 61.932 62.100 0.018 0.000 0.962 167 T CB 0.244 69.124 68.868 0.020 0.000 1.018 167 T HN 0.387 nan 8.240 nan 0.000 0.521 168 E N 0.338 120.541 120.200 0.005 0.000 2.505 168 E HA 0.347 4.670 4.350 -0.046 0.000 0.212 168 E C -0.131 176.462 176.600 -0.011 0.000 0.825 168 E CA -0.077 56.321 56.400 -0.002 0.000 1.333 168 E CB 0.802 30.497 29.700 -0.008 0.000 1.319 168 E HN 0.415 nan 8.360 nan 0.000 0.658 169 L N 1.586 122.796 121.223 -0.022 0.000 2.322 169 L HA 0.594 4.907 4.340 -0.046 0.000 0.279 169 L C 0.310 177.199 176.870 0.032 0.000 1.036 169 L CA -1.108 53.711 54.840 -0.034 0.000 0.807 169 L CB 1.200 43.178 42.059 -0.135 0.000 1.226 169 L HN -0.041 nan 8.230 nan 0.000 0.433 170 A N 3.670 126.540 122.820 0.084 0.000 2.586 170 A HA 0.143 4.435 4.320 -0.046 0.000 0.231 170 A C -1.576 176.060 177.584 0.087 0.000 1.055 170 A CA -0.568 51.522 52.037 0.088 0.000 0.756 170 A CB -0.312 18.752 19.000 0.107 0.000 0.988 170 A HN 0.667 nan 8.150 nan 0.000 0.509 171 P HA -0.121 nan 4.420 nan 0.000 0.219 171 P C 1.437 178.760 177.300 0.038 0.000 1.146 171 P CA 2.041 65.163 63.100 0.037 0.000 0.808 171 P CB -0.014 31.692 31.700 0.009 0.000 0.779 172 T N -5.753 108.824 114.554 0.037 0.000 3.088 172 T HA -0.062 4.260 4.350 -0.046 0.000 0.259 172 T C 0.951 175.677 174.700 0.043 0.000 1.122 172 T CA 0.009 62.121 62.100 0.019 0.000 1.095 172 T CB -1.003 67.865 68.868 0.000 0.000 0.930 172 T HN 0.127 nan 8.240 nan 0.000 0.508 173 H N 3.337 122.413 119.070 0.011 0.000 3.157 173 H HA 0.073 4.601 4.556 -0.045 0.000 0.299 173 H C -1.710 173.629 175.328 0.019 0.000 0.961 173 H CA -1.495 54.564 56.048 0.019 0.000 1.428 173 H CB 1.283 31.060 29.762 0.025 0.000 1.459 173 H HN 0.049 nan 8.280 nan 0.000 0.566 174 P HA -0.172 nan 4.420 nan 0.000 0.217 174 P C 1.453 178.854 177.300 0.170 0.000 1.148 174 P CA 1.389 64.521 63.100 0.054 0.000 0.834 174 P CB 0.192 31.877 31.700 -0.026 0.000 0.783 175 I N -1.527 119.278 120.570 0.392 0.000 2.406 175 I HA -0.135 4.008 4.170 -0.046 0.000 0.249 175 I C 2.620 178.803 176.117 0.110 0.000 1.122 175 I CA 0.775 62.210 61.300 0.224 0.000 1.431 175 I CB -0.304 37.829 38.000 0.223 0.000 1.087 175 I HN -0.161 nan 8.210 nan 0.000 0.424 176 R N 1.486 122.065 120.500 0.132 0.000 2.070 176 R HA -0.166 4.146 4.340 -0.046 0.000 0.232 176 R C 2.169 178.513 176.300 0.073 0.000 1.138 176 R CA 1.729 57.874 56.100 0.075 0.000 0.936 176 R CB -0.790 29.560 30.300 0.083 0.000 0.839 176 R HN 0.050 nan 8.270 nan 0.000 0.429 177 L N 0.732 122.005 121.223 0.083 0.000 2.051 177 L HA -0.098 4.215 4.340 -0.046 0.000 0.214 177 L C 2.339 179.236 176.870 0.045 0.000 1.076 177 L CA 2.412 57.290 54.840 0.064 0.000 0.758 177 L CB -1.557 40.534 42.059 0.053 0.000 0.890 177 L HN 0.583 nan 8.230 nan 0.000 0.433 178 G N -1.113 107.707 108.800 0.034 0.000 2.421 178 G HA2 -0.279 3.654 3.960 -0.046 0.000 0.216 178 G HA3 -0.279 3.654 3.960 -0.046 0.000 0.216 178 G C 1.703 176.582 174.900 -0.035 0.000 1.171 178 G CA 0.811 45.911 45.100 -0.001 0.000 0.775 178 G HN 0.385 nan 8.290 nan 0.000 0.543 179 L N 1.419 122.616 121.223 -0.044 0.000 1.997 179 L HA -0.104 4.209 4.340 -0.046 0.000 0.216 179 L C 3.056 179.905 176.870 -0.035 0.000 1.074 179 L CA 2.700 57.482 54.840 -0.097 0.000 0.763 179 L CB -0.586 41.447 42.059 -0.043 0.000 0.890 179 L HN 0.244 nan 8.230 nan 0.000 0.434 180 A N -0.656 122.197 122.820 0.056 0.000 1.933 180 A HA -0.150 4.143 4.320 -0.046 0.000 0.218 180 A C 2.281 179.932 177.584 0.111 0.000 1.175 180 A CA 1.678 53.785 52.037 0.116 0.000 0.628 180 A CB -0.909 18.153 19.000 0.104 0.000 0.814 180 A HN 0.536 nan 8.150 nan 0.000 0.444 181 L N 0.198 121.463 121.223 0.069 0.000 1.955 181 L HA -0.238 4.074 4.340 -0.046 0.000 0.213 181 L C 1.963 178.892 176.870 0.099 0.000 1.072 181 L CA 2.634 57.517 54.840 0.072 0.000 0.755 181 L CB -1.126 40.950 42.059 0.029 0.000 0.888 181 L HN 0.381 nan 8.230 nan 0.000 0.432 182 N N -0.348 118.360 118.700 0.015 0.000 2.223 182 N HA -0.217 4.496 4.740 -0.046 0.000 0.185 182 N C 1.617 177.140 175.510 0.021 0.000 1.016 182 N CA 0.999 54.050 53.050 0.002 0.000 0.863 182 N CB -0.548 37.878 38.487 -0.102 0.000 0.983 182 N HN 0.274 nan 8.380 nan 0.000 0.429 183 F N 2.001 121.752 119.950 -0.331 0.000 2.113 183 F HA -0.122 4.375 4.527 -0.050 0.000 0.297 183 F C 2.533 178.431 175.800 0.164 0.000 1.103 183 F CA 1.199 59.032 58.000 -0.279 0.000 1.248 183 F CB -1.050 37.784 39.000 -0.278 0.000 0.999 183 F HN 0.098 nan 8.300 nan 0.000 0.475 184 S N -0.145 115.763 115.700 0.348 0.000 2.359 184 S HA -0.162 4.281 4.470 -0.046 0.000 0.224 184 S C 2.206 177.051 174.600 0.408 0.000 1.035 184 S CA 1.641 60.060 58.200 0.366 0.000 1.018 184 S CB -1.254 62.172 63.200 0.377 0.000 0.876 184 S HN 0.142 nan 8.310 nan 0.000 0.448 185 V N 1.606 121.797 119.914 0.463 0.000 2.332 185 V HA -0.118 3.975 4.120 -0.046 0.000 0.248 185 V C 2.190 178.500 176.094 0.360 0.000 1.055 185 V CA 2.098 64.668 62.300 0.448 0.000 1.038 185 V CB -1.264 30.794 31.823 0.392 0.000 0.651 185 V HN 0.601 nan 8.190 nan 0.000 0.450 186 F N 0.515 120.607 119.950 0.237 0.000 2.091 186 F HA -0.277 4.210 4.527 -0.068 0.000 0.299 186 F C 2.194 178.055 175.800 0.101 0.000 1.103 186 F CA 1.833 59.941 58.000 0.180 0.000 1.228 186 F CB -0.635 38.524 39.000 0.265 0.000 0.984 186 F HN 0.201 nan 8.300 nan 0.000 0.477 187 Y N -1.303 118.897 120.300 -0.167 0.000 2.200 187 Y HA -0.207 4.319 4.550 -0.041 0.000 0.290 187 Y C 2.431 178.136 175.900 -0.325 0.000 1.137 187 Y CA 2.010 59.884 58.100 -0.376 0.000 1.163 187 Y CB -1.330 37.011 38.460 -0.197 0.000 0.988 187 Y HN 0.263 nan 8.280 nan 0.000 0.518 188 Y N 0.616 120.793 120.300 -0.205 0.000 2.133 188 Y HA -0.210 4.312 4.550 -0.046 0.000 0.287 188 Y C 2.191 177.956 175.900 -0.225 0.000 1.134 188 Y CA 2.051 59.921 58.100 -0.383 0.000 1.133 188 Y CB -0.081 37.931 38.460 -0.747 0.000 0.987 188 Y HN 0.121 nan 8.280 nan 0.000 0.502 189 E N -0.897 119.358 120.200 0.092 0.000 2.127 189 E HA -0.070 4.252 4.350 -0.046 0.000 0.191 189 E C 1.942 178.532 176.600 -0.017 0.000 0.964 189 E CA 0.740 57.206 56.400 0.110 0.000 0.832 189 E CB 0.175 30.018 29.700 0.238 0.000 0.790 189 E HN 0.373 nan 8.360 nan 0.000 0.465 190 I N 0.589 121.094 120.570 -0.108 0.000 2.339 190 I HA -0.096 4.047 4.170 -0.046 0.000 0.245 190 I C 2.015 177.997 176.117 -0.225 0.000 1.096 190 I CA 1.151 62.365 61.300 -0.144 0.000 1.408 190 I CB -0.580 37.356 38.000 -0.106 0.000 1.092 190 I HN 0.091 nan 8.210 nan 0.000 0.423 191 L N 0.338 121.342 121.223 -0.365 0.000 2.667 191 L HA 0.228 4.541 4.340 -0.046 0.000 0.232 191 L C 0.114 176.863 176.870 -0.201 0.000 1.138 191 L CA -0.016 54.668 54.840 -0.260 0.000 0.921 191 L CB -0.492 41.403 42.059 -0.274 0.000 1.180 191 L HN 0.312 nan 8.230 nan 0.000 0.487 192 N N 1.409 119.961 118.700 -0.246 0.000 2.686 192 N HA -0.197 4.515 4.740 -0.046 0.000 0.261 192 N C 0.024 175.357 175.510 -0.295 0.000 1.001 192 N CA 0.807 53.680 53.050 -0.296 0.000 0.764 192 N CB -0.461 37.904 38.487 -0.202 0.000 0.898 192 N HN 0.192 nan 8.380 nan 0.000 0.544 193 S N 0.155 115.654 115.700 -0.334 0.000 2.216 193 S HA 0.321 4.763 4.470 -0.046 0.000 0.156 193 S C -1.417 172.984 174.600 -0.332 0.000 1.665 193 S CA -1.282 56.757 58.200 -0.269 0.000 1.262 193 S CB 1.028 64.122 63.200 -0.177 0.000 1.207 193 S HN 0.119 nan 8.310 nan 0.000 0.427 194 P HA -0.138 nan 4.420 nan 0.000 0.216 194 P C 0.827 178.024 177.300 -0.171 0.000 1.153 194 P CA 1.298 64.205 63.100 -0.322 0.000 0.858 194 P CB 0.162 31.720 31.700 -0.237 0.000 0.789 195 D N -0.892 119.414 120.400 -0.156 0.000 2.103 195 D HA -0.110 4.503 4.640 -0.046 0.000 0.199 195 D C 2.190 178.396 176.300 -0.157 0.000 0.978 195 D CA 0.711 54.642 54.000 -0.116 0.000 0.829 195 D CB -0.244 40.497 40.800 -0.099 0.000 0.981 195 D HN -0.034 nan 8.370 nan 0.000 0.464 196 R N 1.287 121.637 120.500 -0.251 0.000 2.094 196 R HA -0.132 4.180 4.340 -0.046 0.000 0.239 196 R C 2.200 178.306 176.300 -0.323 0.000 1.137 196 R CA 1.497 57.359 56.100 -0.397 0.000 0.943 196 R CB -0.927 28.953 30.300 -0.700 0.000 0.850 196 R HN 0.137 nan 8.270 nan 0.000 0.433 197 A N 0.242 122.913 122.820 -0.248 0.000 1.859 197 A HA -0.242 4.051 4.320 -0.046 0.000 0.217 197 A C 2.788 180.385 177.584 0.023 0.000 1.198 197 A CA 1.971 53.934 52.037 -0.123 0.000 0.629 197 A CB -1.294 17.517 19.000 -0.315 0.000 0.830 197 A HN 0.527 nan 8.150 nan 0.000 0.446 198 C N -0.384 118.936 119.300 0.034 0.000 2.398 198 C HA -0.151 4.282 4.460 -0.046 0.000 0.276 198 C C 2.683 177.728 174.990 0.092 0.000 1.222 198 C CA 1.310 60.428 59.018 0.166 0.000 1.746 198 C CB -1.798 26.019 27.740 0.129 0.000 2.039 198 C HN 0.671 nan 8.230 nan 0.000 0.470 199 N N 0.268 118.972 118.700 0.007 0.000 2.244 199 N HA -0.091 4.621 4.740 -0.046 0.000 0.183 199 N C 1.716 177.220 175.510 -0.011 0.000 1.016 199 N CA 0.824 53.867 53.050 -0.011 0.000 0.866 199 N CB -0.192 38.265 38.487 -0.050 0.000 0.980 199 N HN 0.544 nan 8.380 nan 0.000 0.430 200 L N 1.033 122.235 121.223 -0.035 0.000 2.044 200 L HA -0.067 4.246 4.340 -0.046 0.000 0.205 200 L C 2.413 179.314 176.870 0.051 0.000 1.075 200 L CA 0.910 55.728 54.840 -0.035 0.000 0.747 200 L CB -0.293 41.697 42.059 -0.116 0.000 0.903 200 L HN 0.032 nan 8.230 nan 0.000 0.435 201 A N 0.189 123.079 122.820 0.117 0.000 1.851 201 A HA -0.313 3.980 4.320 -0.046 0.000 0.216 201 A C 2.385 180.051 177.584 0.136 0.000 1.195 201 A CA 2.239 54.362 52.037 0.143 0.000 0.622 201 A CB -0.778 18.338 19.000 0.192 0.000 0.831 201 A HN 0.463 nan 8.150 nan 0.000 0.444 202 K N -0.500 119.968 120.400 0.112 0.000 2.089 202 K HA -0.309 3.984 4.320 -0.046 0.000 0.210 202 K C 2.377 179.079 176.600 0.170 0.000 1.048 202 K CA 2.173 58.537 56.287 0.128 0.000 0.926 202 K CB -0.207 32.341 32.500 0.080 0.000 0.714 202 K HN 0.717 nan 8.250 nan 0.000 0.448 203 Q N -0.226 119.637 119.800 0.106 0.000 2.079 203 Q HA -0.118 4.194 4.340 -0.046 0.000 0.200 203 Q C 1.850 177.902 176.000 0.087 0.000 0.974 203 Q CA 1.481 57.331 55.803 0.079 0.000 0.840 203 Q CB -0.197 28.564 28.738 0.039 0.000 0.898 203 Q HN 0.362 nan 8.270 nan 0.000 0.430 204 A N 0.451 123.332 122.820 0.102 0.000 1.877 204 A HA -0.161 4.132 4.320 -0.046 0.000 0.216 204 A C 1.907 179.556 177.584 0.109 0.000 1.186 204 A CA 1.264 53.358 52.037 0.094 0.000 0.620 204 A CB -1.061 18.001 19.000 0.103 0.000 0.822 204 A HN 0.639 nan 8.150 nan 0.000 0.443 205 F N 1.528 121.485 119.950 0.011 0.000 2.046 205 F HA -0.243 4.256 4.527 -0.047 0.000 0.297 205 F C 1.836 177.638 175.800 0.004 0.000 1.123 205 F CA 2.397 60.398 58.000 0.002 0.000 1.199 205 F CB -0.306 38.691 39.000 -0.004 0.000 0.972 205 F HN 0.259 nan 8.300 nan 0.000 0.474 206 D N 0.291 120.708 120.400 0.028 0.000 2.149 206 D HA -0.181 4.432 4.640 -0.046 0.000 0.198 206 D C 2.152 178.380 176.300 -0.121 0.000 0.990 206 D CA 1.644 55.597 54.000 -0.077 0.000 0.839 206 D CB -0.521 40.318 40.800 0.064 0.000 0.948 206 D HN 0.535 nan 8.370 nan 0.000 0.460 207 E N 0.570 120.734 120.200 -0.060 0.000 2.110 207 E HA -0.111 4.212 4.350 -0.046 0.000 0.193 207 E C 2.114 178.667 176.600 -0.078 0.000 0.988 207 E CA 0.930 57.302 56.400 -0.046 0.000 0.804 207 E CB -0.033 29.662 29.700 -0.007 0.000 0.745 207 E HN 0.209 nan 8.360 nan 0.000 0.458 208 A N 1.162 123.910 122.820 -0.120 0.000 1.877 208 A HA -0.178 4.114 4.320 -0.046 0.000 0.216 208 A C 2.151 179.619 177.584 -0.195 0.000 1.186 208 A CA 1.018 52.971 52.037 -0.140 0.000 0.620 208 A CB -0.480 18.433 19.000 -0.145 0.000 0.822 208 A HN 0.125 nan 8.150 nan 0.000 0.443 209 I N 0.155 120.527 120.570 -0.330 0.000 2.208 209 I HA -0.256 3.886 4.170 -0.046 0.000 0.245 209 I C 2.643 178.668 176.117 -0.153 0.000 1.097 209 I CA 1.467 62.582 61.300 -0.309 0.000 1.363 209 I CB -0.292 37.437 38.000 -0.450 0.000 1.051 209 I HN 0.305 nan 8.210 nan 0.000 0.413 210 A N -1.244 121.506 122.820 -0.117 0.000 2.248 210 A HA -0.107 4.186 4.320 -0.046 0.000 0.210 210 A C 1.878 179.435 177.584 -0.044 0.000 1.174 210 A CA 1.272 53.271 52.037 -0.063 0.000 0.750 210 A CB -0.413 18.560 19.000 -0.046 0.000 0.780 210 A HN 0.399 nan 8.150 nan 0.000 0.478 211 E N -1.296 118.875 120.200 -0.049 0.000 2.630 211 E HA 0.334 4.656 4.350 -0.046 0.000 0.218 211 E C 1.298 177.886 176.600 -0.021 0.000 0.977 211 E CA -0.172 56.212 56.400 -0.027 0.000 1.038 211 E CB -0.106 29.582 29.700 -0.020 0.000 1.051 211 E HN 0.501 nan 8.360 nan 0.000 0.487 212 L N 0.443 121.646 121.223 -0.033 0.000 2.046 212 L HA -0.204 4.108 4.340 -0.046 0.000 0.208 212 L C 2.094 178.969 176.870 0.008 0.000 1.077 212 L CA 2.117 56.946 54.840 -0.018 0.000 0.747 212 L CB -0.541 41.501 42.059 -0.029 0.000 0.896 212 L HN 0.382 nan 8.230 nan 0.000 0.432 213 D N -1.440 118.961 120.400 0.002 0.000 2.311 213 D HA -0.184 4.429 4.640 -0.046 0.000 0.212 213 D C 1.583 177.888 176.300 0.007 0.000 0.972 213 D CA 1.501 55.505 54.000 0.005 0.000 0.887 213 D CB -0.614 40.186 40.800 -0.001 0.000 0.915 213 D HN 0.506 nan 8.370 nan 0.000 0.497 214 T N -2.672 111.888 114.554 0.009 0.000 3.269 214 T HA 0.447 4.770 4.350 -0.046 0.000 0.269 214 T C 0.220 174.932 174.700 0.019 0.000 0.993 214 T CA -0.465 61.641 62.100 0.010 0.000 0.909 214 T CB -0.317 68.556 68.868 0.008 0.000 1.115 214 T HN 0.331 nan 8.240 nan 0.000 0.543 215 L N 2.225 123.466 121.223 0.031 0.000 2.264 215 L HA 0.678 4.990 4.340 -0.046 0.000 0.289 215 L C 0.670 177.573 176.870 0.054 0.000 1.044 215 L CA -0.816 54.053 54.840 0.048 0.000 0.807 215 L CB 0.741 42.847 42.059 0.079 0.000 1.192 215 L HN 0.482 nan 8.230 nan 0.000 0.425 216 G N 2.250 111.073 108.800 0.037 0.000 2.398 216 G HA2 0.224 4.156 3.960 -0.046 0.000 0.246 216 G HA3 0.224 4.156 3.960 -0.046 0.000 0.246 216 G C 0.884 175.817 174.900 0.054 0.000 1.289 216 G CA 0.369 45.486 45.100 0.028 0.000 0.869 216 G HN 0.944 nan 8.290 nan 0.000 0.543 217 E N 0.791 121.003 120.200 0.020 0.000 2.233 217 E HA -0.217 4.105 4.350 -0.046 0.000 0.199 217 E C 1.937 178.568 176.600 0.052 0.000 1.004 217 E CA 1.793 58.201 56.400 0.013 0.000 0.819 217 E CB -0.463 29.214 29.700 -0.037 0.000 0.738 217 E HN 0.798 nan 8.360 nan 0.000 0.478 218 E N -0.263 119.955 120.200 0.031 0.000 2.072 218 E HA -0.088 4.235 4.350 -0.046 0.000 0.191 218 E C 1.666 178.279 176.600 0.021 0.000 0.985 218 E CA 1.376 57.789 56.400 0.022 0.000 0.801 218 E CB 0.025 29.727 29.700 0.005 0.000 0.750 218 E HN 0.554 nan 8.360 nan 0.000 0.452 219 S N -0.224 115.483 115.700 0.011 0.000 2.577 219 S HA 0.015 4.458 4.470 -0.046 0.000 0.219 219 S C 0.986 175.597 174.600 0.019 0.000 0.962 219 S CA -0.416 57.766 58.200 -0.030 0.000 0.921 219 S CB -0.060 63.065 63.200 -0.124 0.000 0.789 219 S HN 0.343 nan 8.310 nan 0.000 0.497 220 Y N 3.516 123.793 120.300 -0.039 0.000 2.097 220 Y HA -0.188 4.335 4.550 -0.045 0.000 0.282 220 Y C 2.026 177.915 175.900 -0.018 0.000 1.152 220 Y CA 1.658 59.742 58.100 -0.027 0.000 1.136 220 Y CB -0.177 38.272 38.460 -0.019 0.000 0.975 220 Y HN 0.027 nan 8.280 nan 0.000 0.498 221 K N 0.054 120.458 120.400 0.006 0.000 2.001 221 K HA -0.205 4.088 4.320 -0.046 0.000 0.214 221 K C 1.650 178.173 176.600 -0.129 0.000 1.050 221 K CA 1.939 58.179 56.287 -0.079 0.000 0.934 221 K CB -0.632 31.886 32.500 0.031 0.000 0.718 221 K HN 0.429 nan 8.250 nan 0.000 0.443 222 D N 0.641 120.997 120.400 -0.074 0.000 2.097 222 D HA -0.080 4.533 4.640 -0.046 0.000 0.197 222 D C 2.118 178.366 176.300 -0.086 0.000 0.984 222 D CA 1.052 55.016 54.000 -0.060 0.000 0.826 222 D CB -0.360 40.421 40.800 -0.030 0.000 0.973 222 D HN 0.045 nan 8.370 nan 0.000 0.460 223 S N 0.368 116.001 115.700 -0.112 0.000 2.353 223 S HA -0.187 4.255 4.470 -0.046 0.000 0.222 223 S C 2.284 176.798 174.600 -0.143 0.000 1.035 223 S CA 2.149 60.285 58.200 -0.108 0.000 1.025 223 S CB -0.857 62.281 63.200 -0.102 0.000 0.902 223 S HN 0.576 nan 8.310 nan 0.000 0.440 224 T N 1.443 115.832 114.554 -0.275 0.000 2.803 224 T HA -0.034 4.289 4.350 -0.046 0.000 0.269 224 T C 1.720 176.337 174.700 -0.139 0.000 1.052 224 T CA 0.963 62.906 62.100 -0.263 0.000 1.136 224 T CB -0.557 68.028 68.868 -0.470 0.000 0.864 224 T HN 0.244 nan 8.240 nan 0.000 0.467 225 L N 0.354 121.501 121.223 -0.127 0.000 2.093 225 L HA 0.117 4.429 4.340 -0.046 0.000 0.208 225 L C 2.392 179.235 176.870 -0.045 0.000 1.085 225 L CA 1.704 56.499 54.840 -0.074 0.000 0.755 225 L CB -0.557 41.465 42.059 -0.061 0.000 0.904 225 L HN 0.389 nan 8.230 nan 0.000 0.435 226 I N -0.836 119.712 120.570 -0.036 0.000 2.500 226 I HA -0.262 3.881 4.170 -0.046 0.000 0.252 226 I C 2.639 178.766 176.117 0.016 0.000 1.142 226 I CA 0.586 61.879 61.300 -0.011 0.000 1.451 226 I CB -0.148 37.852 38.000 0.000 0.000 1.093 226 I HN 0.204 nan 8.210 nan 0.000 0.430 227 M N 0.163 119.783 119.600 0.034 0.000 2.080 227 M HA -0.284 4.168 4.480 -0.046 0.000 0.260 227 M C 2.455 178.818 176.300 0.105 0.000 1.068 227 M CA 1.908 57.289 55.300 0.135 0.000 1.109 227 M CB -0.396 32.286 32.600 0.137 0.000 1.342 227 M HN 0.160 nan 8.290 nan 0.000 0.405 228 Q N 0.806 120.621 119.800 0.025 0.000 2.096 228 Q HA -0.130 4.182 4.340 -0.046 0.000 0.204 228 Q C 1.711 177.662 176.000 -0.083 0.000 0.982 228 Q CA 1.764 57.549 55.803 -0.030 0.000 0.850 228 Q CB -0.496 28.218 28.738 -0.040 0.000 0.901 228 Q HN 0.570 nan 8.270 nan 0.000 0.422 229 L N -0.666 120.513 121.223 -0.073 0.000 2.093 229 L HA -0.159 4.153 4.340 -0.046 0.000 0.208 229 L C 2.296 179.066 176.870 -0.168 0.000 1.085 229 L CA 0.763 55.536 54.840 -0.112 0.000 0.755 229 L CB -0.507 41.505 42.059 -0.079 0.000 0.904 229 L HN 0.241 nan 8.230 nan 0.000 0.435 230 L N -0.386 120.767 121.223 -0.117 0.000 2.046 230 L HA -0.200 4.113 4.340 -0.046 0.000 0.208 230 L C 2.844 179.541 176.870 -0.289 0.000 1.077 230 L CA 1.353 56.105 54.840 -0.146 0.000 0.747 230 L CB -0.383 41.681 42.059 0.008 0.000 0.896 230 L HN 0.173 nan 8.230 nan 0.000 0.432 231 R N -0.302 120.008 120.500 -0.316 0.000 2.096 231 R HA -0.143 4.169 4.340 -0.046 0.000 0.235 231 R C 1.862 177.968 176.300 -0.323 0.000 1.127 231 R CA 1.428 57.292 56.100 -0.394 0.000 0.968 231 R CB -0.313 29.784 30.300 -0.339 0.000 0.861 231 R HN 0.348 nan 8.270 nan 0.000 0.440 232 D N -0.129 120.096 120.400 -0.291 0.000 2.137 232 D HA -0.076 4.537 4.640 -0.046 0.000 0.202 232 D C 1.345 177.382 176.300 -0.437 0.000 0.970 232 D CA 1.026 54.852 54.000 -0.290 0.000 0.837 232 D CB -0.370 40.295 40.800 -0.224 0.000 0.981 232 D HN 0.271 nan 8.370 nan 0.000 0.475 233 N N 0.341 118.672 118.700 -0.616 0.000 2.069 233 N HA -0.108 4.604 4.740 -0.046 0.000 0.191 233 N C 1.987 176.776 175.510 -1.202 0.000 1.031 233 N CA 0.498 52.832 53.050 -1.193 0.000 0.852 233 N CB -0.042 37.587 38.487 -1.430 0.000 1.018 233 N HN 0.064 nan 8.380 nan 0.000 0.423 234 L N 0.400 121.233 121.223 -0.650 0.000 2.012 234 L HA -0.213 4.099 4.340 -0.046 0.000 0.210 234 L C 2.388 179.143 176.870 -0.193 0.000 1.073 234 L CA 1.235 55.908 54.840 -0.278 0.000 0.748 234 L CB -0.649 41.282 42.059 -0.214 0.000 0.891 234 L HN 0.246 nan 8.230 nan 0.000 0.431 235 T N -0.161 114.249 114.554 -0.240 0.000 2.746 235 T HA -0.182 4.140 4.350 -0.046 0.000 0.267 235 T C 1.734 176.361 174.700 -0.123 0.000 1.039 235 T CA 1.321 63.329 62.100 -0.154 0.000 1.142 235 T CB -0.214 68.560 68.868 -0.157 0.000 0.866 235 T HN 0.100 nan 8.240 nan 0.000 0.444 236 L N 0.287 121.386 121.223 -0.208 0.000 1.994 236 L HA 0.004 4.316 4.340 -0.046 0.000 0.208 236 L C 2.013 178.891 176.870 0.014 0.000 1.071 236 L CA 1.658 56.413 54.840 -0.141 0.000 0.745 236 L CB -1.192 40.728 42.059 -0.232 0.000 0.892 236 L HN 0.355 nan 8.230 nan 0.000 0.431 237 W N -0.025 121.199 121.300 -0.126 0.000 2.338 237 W HA -0.089 4.546 4.660 -0.043 0.000 0.304 237 W C 1.813 178.335 176.519 0.005 0.000 1.212 237 W CA 1.069 58.371 57.345 -0.072 0.000 1.264 237 W CB -1.771 27.610 29.460 -0.132 0.000 1.142 237 W HN 0.142 nan 8.180 nan 0.000 0.512 238 T N 0.000 114.664 114.554 0.183 0.000 3.816 238 T HA 0.000 4.323 4.350 -0.046 0.000 0.228 238 T CA 0.000 62.164 62.100 0.107 0.000 1.349 238 T CB 0.000 68.906 68.868 0.063 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658