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 2x1e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLHILCQGTP FEIGYEHGSA AKAVIARSID FAVDLIRGKT KKTDEELKQV DATA SEQUENCE LSQLGRVIEE RWPKYYEEIR GIAKGAERDV SEIVMLNTRT EFAYGLKXXX DATA SEQUENCE XXXTTAYCQL PNGALQGQNW DFFSATKENL IRLTIRQAGL PTIKFITEAG DATA SEQUENCE IIGKVGFNSA GVAVNYNALH LQGLRPTGVP SHIALRIALE STSPSQAYDR DATA SEQUENCE IVEQGGMAAS AFIMVGNGHE AFGLEFSPTS IRKQVLDANG RMVHTNHCLL DATA SEQUENCE QHGKNEKELD PLPDSWNRHQ RMEFLLDGFD GTKQAFAQLW ADEDNYPFSI DATA SEQUENCE CRAYEEGKSR GATLFNIIYD HARREATVRL GRPTNPDEMF VMRFDEEDER DATA SEQUENCE SALNA 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 0.000 176.184 176.300 -0.194 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 L N 5.554 126.695 121.223 -0.137 0.000 2.628 2 L HA 0.143 4.484 4.340 0.002 0.000 0.274 2 L C -0.860 175.938 176.870 -0.120 0.000 1.209 2 L CA 1.197 55.965 54.840 -0.120 0.000 0.930 2 L CB 0.012 42.008 42.059 -0.105 0.000 1.183 2 L HN 0.646 nan 8.230 nan 0.000 0.492 3 H N 6.225 125.160 119.070 -0.224 0.000 2.466 3 H HA 0.512 5.069 4.556 0.002 0.000 0.338 3 H C -1.096 174.126 175.328 -0.177 0.000 1.091 3 H CA -1.052 54.858 56.048 -0.231 0.000 1.207 3 H CB 1.113 30.730 29.762 -0.241 0.000 1.466 3 H HN 0.652 nan 8.280 nan 0.000 0.493 4 I N 6.144 126.462 120.570 -0.419 0.000 2.418 4 I HA 0.088 4.259 4.170 0.002 0.000 0.287 4 I C -0.763 175.052 176.117 -0.503 0.000 1.008 4 I CA -0.962 60.074 61.300 -0.441 0.000 1.104 4 I CB 1.999 39.848 38.000 -0.252 0.000 1.264 4 I HN 0.372 nan 8.210 nan 0.000 0.438 5 L N 7.612 128.539 121.223 -0.494 0.000 2.278 5 L HA 0.425 4.767 4.340 0.002 0.000 0.287 5 L C -0.626 176.182 176.870 -0.102 0.000 1.072 5 L CA 0.275 54.971 54.840 -0.240 0.000 0.819 5 L CB 0.266 42.220 42.059 -0.175 0.000 1.176 5 L HN 0.663 nan 8.230 nan 0.000 0.435 6 C N 4.799 124.079 119.300 -0.033 0.000 2.382 6 C HA 0.770 5.231 4.460 0.002 0.000 0.327 6 C C -0.047 174.971 174.990 0.047 0.000 1.250 6 C CA -0.611 58.415 59.018 0.014 0.000 1.707 6 C CB 0.925 28.684 27.740 0.032 0.000 2.272 6 C HN 0.859 nan 8.230 nan 0.000 0.506 7 Q N 0.989 120.820 119.800 0.052 0.000 2.391 7 Q HA 0.599 4.941 4.340 0.002 0.000 0.279 7 Q C -0.054 175.984 176.000 0.063 0.000 1.028 7 Q CA 0.519 56.356 55.803 0.056 0.000 0.836 7 Q CB 2.196 30.960 28.738 0.043 0.000 1.414 7 Q HN 1.267 nan 8.270 nan 0.000 0.397 8 G N 0.603 109.440 108.800 0.062 0.000 2.341 8 G HA2 -0.147 3.814 3.960 0.002 0.000 0.196 8 G HA3 -0.147 3.814 3.960 0.002 0.000 0.196 8 G C -0.454 174.490 174.900 0.074 0.000 1.231 8 G CA -0.340 44.798 45.100 0.063 0.000 1.155 8 G HN 1.027 nan 8.290 nan 0.000 0.529 9 T N -0.083 114.522 114.554 0.086 0.000 2.813 9 T HA 0.544 4.895 4.350 0.002 0.000 0.297 9 T C -0.975 173.803 174.700 0.131 0.000 1.036 9 T CA -0.051 62.109 62.100 0.100 0.000 1.044 9 T CB 1.545 70.477 68.868 0.107 0.000 0.993 9 T HN 0.304 nan 8.240 nan 0.000 0.535 10 P HA -0.034 nan 4.420 nan 0.000 0.215 10 P C 1.261 178.667 177.300 0.177 0.000 1.153 10 P CA 0.749 63.941 63.100 0.154 0.000 0.853 10 P CB -0.150 31.641 31.700 0.152 0.000 0.788 11 F N 0.823 120.816 119.950 0.072 0.000 2.134 11 F HA -0.182 4.347 4.527 0.002 0.000 0.299 11 F C 2.302 178.163 175.800 0.101 0.000 1.097 11 F CA 1.619 59.663 58.000 0.073 0.000 1.264 11 F CB -0.399 38.629 39.000 0.047 0.000 1.001 11 F HN -0.088 nan 8.300 nan 0.000 0.479 12 E N 0.383 120.741 120.200 0.264 0.000 2.077 12 E HA -0.218 4.134 4.350 0.002 0.000 0.193 12 E C 2.329 179.001 176.600 0.119 0.000 0.989 12 E CA 1.644 58.156 56.400 0.186 0.000 0.800 12 E CB -0.292 29.502 29.700 0.156 0.000 0.746 12 E HN 0.542 nan 8.360 nan 0.000 0.452 13 I N 0.620 121.251 120.570 0.101 0.000 2.163 13 I HA -0.226 3.945 4.170 0.002 0.000 0.243 13 I C 2.500 178.662 176.117 0.074 0.000 1.085 13 I CA 1.357 62.712 61.300 0.091 0.000 1.347 13 I CB -0.475 37.590 38.000 0.108 0.000 1.044 13 I HN 0.248 nan 8.210 nan 0.000 0.408 14 G N -0.457 108.349 108.800 0.011 0.000 2.421 14 G HA2 -0.331 3.630 3.960 0.002 0.000 0.216 14 G HA3 -0.331 3.630 3.960 0.002 0.000 0.216 14 G C 1.643 176.455 174.900 -0.148 0.000 1.171 14 G CA 0.733 45.786 45.100 -0.079 0.000 0.775 14 G HN 0.370 nan 8.290 nan 0.000 0.543 15 Y N 1.322 121.431 120.300 -0.318 0.000 2.165 15 Y HA -0.151 4.400 4.550 0.002 0.000 0.286 15 Y C 2.823 178.657 175.900 -0.109 0.000 1.155 15 Y CA 2.238 60.176 58.100 -0.270 0.000 1.164 15 Y CB -0.087 38.225 38.460 -0.247 0.000 0.978 15 Y HN 0.297 nan 8.280 nan 0.000 0.513 16 E N -0.601 119.649 120.200 0.084 0.000 2.058 16 E HA -0.279 4.072 4.350 0.002 0.000 0.194 16 E C 2.231 178.816 176.600 -0.025 0.000 0.997 16 E CA 2.025 58.449 56.400 0.039 0.000 0.801 16 E CB -0.672 29.064 29.700 0.061 0.000 0.746 16 E HN 0.731 nan 8.360 nan 0.000 0.450 17 H N -1.308 117.687 119.070 -0.125 0.000 2.290 17 H HA -0.121 4.436 4.556 0.002 0.000 0.298 17 H C 1.983 177.201 175.328 -0.184 0.000 1.087 17 H CA 1.336 57.300 56.048 -0.139 0.000 1.291 17 H CB -0.341 29.358 29.762 -0.105 0.000 1.369 17 H HN 0.299 nan 8.280 nan 0.000 0.492 18 G N -0.323 108.355 108.800 -0.204 0.000 2.446 18 G HA2 -0.357 3.605 3.960 0.002 0.000 0.217 18 G HA3 -0.357 3.605 3.960 0.002 0.000 0.217 18 G C 1.985 176.705 174.900 -0.300 0.000 1.168 18 G CA 1.364 46.269 45.100 -0.324 0.000 0.771 18 G HN 0.593 nan 8.290 nan 0.000 0.551 19 S N 1.054 116.509 115.700 -0.408 0.000 2.371 19 S HA 0.256 4.728 4.470 0.002 0.000 0.224 19 S C 2.606 177.099 174.600 -0.177 0.000 1.029 19 S CA 1.339 59.327 58.200 -0.352 0.000 0.978 19 S CB -0.477 62.429 63.200 -0.491 0.000 0.833 19 S HN 0.589 nan 8.310 nan 0.000 0.466 20 A N 1.488 124.228 122.820 -0.133 0.000 2.015 20 A HA 0.521 4.842 4.320 0.002 0.000 0.219 20 A C 2.067 179.607 177.584 -0.073 0.000 1.163 20 A CA 1.274 53.258 52.037 -0.089 0.000 0.646 20 A CB -0.815 18.133 19.000 -0.087 0.000 0.806 20 A HN 0.937 nan 8.150 nan 0.000 0.448 21 A N -0.936 121.850 122.820 -0.057 0.000 2.574 21 A HA 0.355 4.676 4.320 0.002 0.000 0.283 21 A C 1.501 179.052 177.584 -0.056 0.000 1.270 21 A CA 0.574 52.590 52.037 -0.035 0.000 0.945 21 A CB -0.295 18.727 19.000 0.036 0.000 1.127 21 A HN 0.486 nan 8.150 nan 0.000 0.522 22 K N 0.576 120.927 120.400 -0.082 0.000 2.034 22 K HA -0.220 4.101 4.320 0.002 0.000 0.214 22 K C 1.976 178.540 176.600 -0.060 0.000 1.051 22 K CA 1.905 58.139 56.287 -0.089 0.000 0.931 22 K CB -0.289 32.155 32.500 -0.095 0.000 0.715 22 K HN 0.403 nan 8.250 nan 0.000 0.446 23 A N 0.393 123.185 122.820 -0.046 0.000 1.930 23 A HA -0.082 4.239 4.320 0.002 0.000 0.217 23 A C 2.225 179.795 177.584 -0.024 0.000 1.175 23 A CA 1.678 53.696 52.037 -0.032 0.000 0.627 23 A CB -0.510 18.474 19.000 -0.027 0.000 0.815 23 A HN 0.205 nan 8.150 nan 0.000 0.443 24 V N 0.069 119.967 119.914 -0.026 0.000 2.427 24 V HA -0.229 3.892 4.120 0.002 0.000 0.248 24 V C 2.335 178.424 176.094 -0.009 0.000 1.051 24 V CA 1.798 64.088 62.300 -0.016 0.000 1.048 24 V CB -0.766 31.044 31.823 -0.022 0.000 0.666 24 V HN 0.552 nan 8.190 nan 0.000 0.456 25 I N 0.710 121.265 120.570 -0.026 0.000 2.315 25 I HA -0.185 3.986 4.170 0.002 0.000 0.248 25 I C 2.693 178.798 176.117 -0.020 0.000 1.117 25 I CA 1.264 62.543 61.300 -0.035 0.000 1.404 25 I CB -0.533 37.416 38.000 -0.086 0.000 1.071 25 I HN 0.275 nan 8.210 nan 0.000 0.419 26 A N 1.015 123.822 122.820 -0.021 0.000 1.908 26 A HA -0.226 4.095 4.320 0.002 0.000 0.218 26 A C 2.405 179.998 177.584 0.016 0.000 1.181 26 A CA 1.592 53.624 52.037 -0.009 0.000 0.627 26 A CB -0.555 18.437 19.000 -0.013 0.000 0.818 26 A HN 0.327 nan 8.150 nan 0.000 0.445 27 R N -0.596 119.919 120.500 0.024 0.000 2.092 27 R HA -0.051 4.290 4.340 0.002 0.000 0.231 27 R C 2.527 178.887 176.300 0.100 0.000 1.119 27 R CA 1.384 57.516 56.100 0.054 0.000 0.970 27 R CB -0.436 29.888 30.300 0.040 0.000 0.864 27 R HN 0.495 nan 8.270 nan 0.000 0.440 28 S N 1.120 116.870 115.700 0.083 0.000 2.370 28 S HA -0.110 4.361 4.470 0.002 0.000 0.226 28 S C 1.973 176.662 174.600 0.148 0.000 1.033 28 S CA 1.128 59.405 58.200 0.129 0.000 1.011 28 S CB -0.147 63.098 63.200 0.075 0.000 0.852 28 S HN 0.204 nan 8.310 nan 0.000 0.457 29 I N 1.512 122.126 120.570 0.073 0.000 2.179 29 I HA -0.200 3.972 4.170 0.002 0.000 0.242 29 I C 2.079 178.219 176.117 0.039 0.000 1.088 29 I CA 1.180 62.503 61.300 0.039 0.000 1.357 29 I CB -0.424 37.577 38.000 0.002 0.000 1.051 29 I HN 0.170 nan 8.210 nan 0.000 0.409 30 D N 0.646 121.077 120.400 0.051 0.000 2.104 30 D HA -0.239 4.402 4.640 0.002 0.000 0.194 30 D C 1.932 178.259 176.300 0.046 0.000 0.994 30 D CA 1.396 55.417 54.000 0.036 0.000 0.830 30 D CB -0.486 40.340 40.800 0.044 0.000 0.959 30 D HN 0.253 nan 8.370 nan 0.000 0.452 31 F N 1.622 121.570 119.950 -0.003 0.000 2.095 31 F HA -0.199 4.329 4.527 0.002 0.000 0.298 31 F C 2.227 178.025 175.800 -0.002 0.000 1.104 31 F CA 1.809 59.810 58.000 0.000 0.000 1.232 31 F CB -0.347 38.685 39.000 0.054 0.000 0.987 31 F HN -0.051 nan 8.300 nan 0.000 0.475 32 A N -0.089 122.753 122.820 0.037 0.000 1.877 32 A HA -0.132 4.189 4.320 0.002 0.000 0.216 32 A C 2.319 179.796 177.584 -0.179 0.000 1.186 32 A CA 1.989 54.002 52.037 -0.040 0.000 0.620 32 A CB -1.434 17.619 19.000 0.088 0.000 0.822 32 A HN 0.289 nan 8.150 nan 0.000 0.443 33 V N 0.755 120.581 119.914 -0.147 0.000 2.252 33 V HA -0.315 3.806 4.120 0.002 0.000 0.249 33 V C 2.275 178.246 176.094 -0.204 0.000 1.056 33 V CA 2.502 64.705 62.300 -0.162 0.000 1.022 33 V CB -0.938 30.819 31.823 -0.111 0.000 0.641 33 V HN 0.512 nan 8.190 nan 0.000 0.445 34 D N -0.333 119.914 120.400 -0.256 0.000 2.092 34 D HA -0.168 4.473 4.640 0.002 0.000 0.193 34 D C 1.941 178.010 176.300 -0.385 0.000 0.994 34 D CA 1.370 55.188 54.000 -0.302 0.000 0.828 34 D CB -0.443 40.156 40.800 -0.335 0.000 0.963 34 D HN 0.340 nan 8.370 nan 0.000 0.450 35 L N 0.613 121.486 121.223 -0.584 0.000 2.017 35 L HA -0.116 4.226 4.340 0.002 0.000 0.208 35 L C 2.183 178.910 176.870 -0.239 0.000 1.073 35 L CA 1.416 55.940 54.840 -0.528 0.000 0.745 35 L CB -0.450 41.231 42.059 -0.630 0.000 0.894 35 L HN 0.024 nan 8.230 nan 0.000 0.432 36 I N -0.885 119.582 120.570 -0.171 0.000 2.179 36 I HA -0.306 3.865 4.170 0.002 0.000 0.242 36 I C 2.665 178.742 176.117 -0.066 0.000 1.088 36 I CA 1.320 62.578 61.300 -0.070 0.000 1.357 36 I CB -0.339 37.578 38.000 -0.137 0.000 1.051 36 I HN 0.222 nan 8.210 nan 0.000 0.409 37 R N 0.529 120.963 120.500 -0.110 0.000 2.083 37 R HA -0.130 4.211 4.340 0.002 0.000 0.237 37 R C 2.403 178.658 176.300 -0.074 0.000 1.137 37 R CA 1.587 57.639 56.100 -0.081 0.000 0.951 37 R CB -0.779 29.464 30.300 -0.093 0.000 0.851 37 R HN 0.467 nan 8.270 nan 0.000 0.434 38 G N 0.800 109.531 108.800 -0.115 0.000 2.422 38 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 38 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 38 G C 1.368 176.225 174.900 -0.073 0.000 1.140 38 G CA 0.434 45.470 45.100 -0.107 0.000 0.775 38 G HN 0.093 nan 8.290 nan 0.000 0.545 39 K N 0.338 120.701 120.400 -0.063 0.000 2.379 39 K HA 0.102 4.423 4.320 0.002 0.000 0.194 39 K C 1.180 177.788 176.600 0.013 0.000 1.031 39 K CA 0.533 56.804 56.287 -0.027 0.000 1.037 39 K CB 0.346 32.828 32.500 -0.029 0.000 0.824 39 K HN 0.499 nan 8.250 nan 0.000 0.516 40 T N -1.569 113.000 114.554 0.025 0.000 2.940 40 T HA 0.442 4.793 4.350 0.002 0.000 0.288 40 T C 0.474 175.195 174.700 0.035 0.000 1.045 40 T CA -0.841 61.291 62.100 0.054 0.000 1.018 40 T CB 1.996 70.926 68.868 0.104 0.000 1.151 40 T HN 0.067 nan 8.240 nan 0.000 0.529 41 K N -0.442 119.983 120.400 0.042 0.000 2.447 41 K HA 0.290 4.611 4.320 0.002 0.000 0.205 41 K C 0.000 176.622 176.600 0.037 0.000 1.059 41 K CA -0.875 55.430 56.287 0.031 0.000 1.065 41 K CB 0.382 32.896 32.500 0.024 0.000 0.885 41 K HN 0.187 nan 8.250 nan 0.000 0.545 42 K N 2.696 123.128 120.400 0.054 0.000 2.319 42 K HA 0.054 4.376 4.320 0.002 0.000 0.265 42 K C 0.466 177.094 176.600 0.046 0.000 1.000 42 K CA 0.163 56.485 56.287 0.058 0.000 0.943 42 K CB 0.584 33.136 32.500 0.088 0.000 0.950 42 K HN 0.277 nan 8.250 nan 0.000 0.485 43 T N -1.780 112.799 114.554 0.041 0.000 2.903 43 T HA -0.018 4.334 4.350 0.002 0.000 0.314 43 T C 0.947 175.668 174.700 0.035 0.000 1.078 43 T CA -0.440 61.679 62.100 0.032 0.000 1.114 43 T CB 0.525 69.410 68.868 0.029 0.000 0.987 43 T HN 0.459 nan 8.240 nan 0.000 0.548 44 D N -0.009 120.403 120.400 0.020 0.000 2.263 44 D HA -0.083 4.558 4.640 0.002 0.000 0.208 44 D C 1.954 178.269 176.300 0.025 0.000 0.971 44 D CA 0.928 54.936 54.000 0.014 0.000 0.867 44 D CB 0.016 40.815 40.800 -0.002 0.000 0.929 44 D HN 0.833 nan 8.370 nan 0.000 0.492 45 E N 0.315 120.533 120.200 0.030 0.000 2.072 45 E HA -0.164 4.187 4.350 0.002 0.000 0.191 45 E C 1.838 178.470 176.600 0.053 0.000 0.985 45 E CA 0.989 57.411 56.400 0.036 0.000 0.801 45 E CB -0.033 29.685 29.700 0.030 0.000 0.750 45 E HN 0.085 nan 8.360 nan 0.000 0.452 46 E N 0.196 120.432 120.200 0.059 0.000 2.106 46 E HA -0.115 4.236 4.350 0.002 0.000 0.192 46 E C 2.175 178.845 176.600 0.116 0.000 0.984 46 E CA 0.730 57.175 56.400 0.076 0.000 0.806 46 E CB -0.141 29.600 29.700 0.068 0.000 0.750 46 E HN 0.367 nan 8.360 nan 0.000 0.458 47 L N 0.679 121.979 121.223 0.128 0.000 2.046 47 L HA -0.192 4.149 4.340 0.002 0.000 0.208 47 L C 2.641 179.634 176.870 0.204 0.000 1.077 47 L CA 1.080 56.044 54.840 0.207 0.000 0.747 47 L CB -0.412 41.710 42.059 0.105 0.000 0.896 47 L HN -0.024 nan 8.230 nan 0.000 0.432 48 K N 0.158 120.625 120.400 0.111 0.000 2.063 48 K HA -0.218 4.104 4.320 0.002 0.000 0.208 48 K C 2.095 178.769 176.600 0.123 0.000 1.048 48 K CA 1.576 57.922 56.287 0.098 0.000 0.928 48 K CB -0.253 32.283 32.500 0.060 0.000 0.713 48 K HN 0.474 nan 8.250 nan 0.000 0.442 49 Q N 0.053 119.919 119.800 0.110 0.000 2.124 49 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 49 Q C 2.139 178.207 176.000 0.113 0.000 0.977 49 Q CA 1.158 57.018 55.803 0.096 0.000 0.850 49 Q CB 0.012 28.794 28.738 0.073 0.000 0.901 49 Q HN 0.059 nan 8.270 nan 0.000 0.429 50 V N 0.836 120.842 119.914 0.152 0.000 2.358 50 V HA -0.233 3.888 4.120 0.002 0.000 0.246 50 V C 2.142 178.357 176.094 0.201 0.000 1.047 50 V CA 1.224 63.604 62.300 0.132 0.000 1.035 50 V CB -0.475 31.408 31.823 0.101 0.000 0.658 50 V HN 0.299 nan 8.190 nan 0.000 0.452 51 L N 0.298 121.745 121.223 0.372 0.000 2.042 51 L HA -0.164 4.178 4.340 0.002 0.000 0.210 51 L C 2.675 179.679 176.870 0.223 0.000 1.076 51 L CA 2.420 57.494 54.840 0.389 0.000 0.749 51 L CB -0.894 41.344 42.059 0.299 0.000 0.893 51 L HN 0.364 nan 8.230 nan 0.000 0.432 52 S N -1.375 114.423 115.700 0.162 0.000 2.370 52 S HA -0.295 4.176 4.470 0.002 0.000 0.226 52 S C 2.071 176.731 174.600 0.100 0.000 1.033 52 S CA 1.758 60.030 58.200 0.120 0.000 1.011 52 S CB -0.331 62.923 63.200 0.091 0.000 0.852 52 S HN 0.686 nan 8.310 nan 0.000 0.457 53 Q N 0.077 119.930 119.800 0.089 0.000 2.046 53 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 53 Q C 2.280 178.324 176.000 0.074 0.000 0.975 53 Q CA 1.566 57.406 55.803 0.062 0.000 0.836 53 Q CB -0.265 28.501 28.738 0.046 0.000 0.896 53 Q HN 0.594 nan 8.270 nan 0.000 0.428 54 L N 0.001 121.285 121.223 0.101 0.000 2.013 54 L HA -0.185 4.156 4.340 0.002 0.000 0.212 54 L C 2.464 179.437 176.870 0.171 0.000 1.073 54 L CA 1.303 56.222 54.840 0.132 0.000 0.753 54 L CB -0.888 41.256 42.059 0.142 0.000 0.890 54 L HN 0.454 nan 8.230 nan 0.000 0.432 55 G N -0.607 108.305 108.800 0.186 0.000 2.446 55 G HA2 -0.306 3.656 3.960 0.002 0.000 0.217 55 G HA3 -0.306 3.656 3.960 0.002 0.000 0.217 55 G C 1.726 176.652 174.900 0.043 0.000 1.168 55 G CA 0.808 46.041 45.100 0.222 0.000 0.771 55 G HN 0.240 nan 8.290 nan 0.000 0.551 56 R N -0.411 120.093 120.500 0.007 0.000 2.091 56 R HA -0.042 4.299 4.340 0.002 0.000 0.238 56 R C 2.747 178.983 176.300 -0.107 0.000 1.136 56 R CA 1.346 57.397 56.100 -0.081 0.000 0.959 56 R CB -0.420 29.860 30.300 -0.032 0.000 0.856 56 R HN 0.270 nan 8.270 nan 0.000 0.437 57 V N 1.006 120.904 119.914 -0.026 0.000 2.255 57 V HA -0.286 3.835 4.120 0.002 0.000 0.247 57 V C 2.240 178.324 176.094 -0.017 0.000 1.051 57 V CA 2.025 64.309 62.300 -0.028 0.000 1.018 57 V CB -0.347 31.515 31.823 0.065 0.000 0.641 57 V HN 0.342 nan 8.190 nan 0.000 0.445 58 I N -0.184 120.493 120.570 0.178 0.000 2.226 58 I HA -0.271 3.900 4.170 0.002 0.000 0.245 58 I C 2.589 178.774 176.117 0.113 0.000 1.100 58 I CA 1.973 63.520 61.300 0.412 0.000 1.374 58 I CB -0.434 37.879 38.000 0.522 0.000 1.057 58 I HN 0.439 nan 8.210 nan 0.000 0.413 59 E N 1.453 121.429 120.200 -0.373 0.000 2.049 59 E HA -0.301 4.050 4.350 0.002 0.000 0.198 59 E C 2.073 178.499 176.600 -0.290 0.000 1.007 59 E CA 2.029 58.002 56.400 -0.710 0.000 0.809 59 E CB -0.039 28.987 29.700 -1.124 0.000 0.749 59 E HN 0.669 nan 8.360 nan 0.000 0.450 60 E N -0.198 119.843 120.200 -0.264 0.000 2.112 60 E HA -0.150 4.201 4.350 0.002 0.000 0.190 60 E C 2.229 178.642 176.600 -0.312 0.000 0.979 60 E CA 0.479 56.739 56.400 -0.232 0.000 0.814 60 E CB -0.136 29.444 29.700 -0.201 0.000 0.762 60 E HN 0.164 nan 8.360 nan 0.000 0.460 61 R N -0.265 119.939 120.500 -0.493 0.000 2.090 61 R HA 0.076 4.417 4.340 0.002 0.000 0.219 61 R C 0.387 176.089 176.300 -0.997 0.000 1.100 61 R CA 0.752 56.276 56.100 -0.960 0.000 0.991 61 R CB 0.280 29.531 30.300 -1.749 0.000 0.893 61 R HN 0.288 nan 8.270 nan 0.000 0.443 62 W N 0.857 122.161 121.300 0.006 0.000 2.104 62 W HA 0.313 4.974 4.660 0.002 0.000 0.291 62 W C -2.489 174.031 176.519 0.002 0.000 0.936 62 W CA -2.133 55.200 57.345 -0.020 0.000 1.856 62 W CB 0.745 30.272 29.460 0.112 0.000 2.036 62 W HN -0.037 nan 8.180 nan 0.000 0.393 63 P HA -0.189 nan 4.420 nan 0.000 0.218 63 P C 1.860 179.250 177.300 0.150 0.000 1.148 63 P CA 1.893 65.066 63.100 0.121 0.000 0.822 63 P CB 0.422 32.143 31.700 0.035 0.000 0.784 64 K N -0.956 119.461 120.400 0.027 0.000 2.032 64 K HA -0.197 4.124 4.320 0.002 0.000 0.209 64 K C 1.947 178.616 176.600 0.114 0.000 1.048 64 K CA 1.572 57.853 56.287 -0.010 0.000 0.927 64 K CB -0.447 31.933 32.500 -0.201 0.000 0.712 64 K HN 0.048 nan 8.250 nan 0.000 0.441 65 Y N -0.936 119.493 120.300 0.215 0.000 2.314 65 Y HA -0.167 4.384 4.550 0.002 0.000 0.293 65 Y C 2.157 178.184 175.900 0.211 0.000 1.129 65 Y CA 0.643 58.852 58.100 0.181 0.000 1.201 65 Y CB -0.916 37.637 38.460 0.156 0.000 0.999 65 Y HN 0.187 nan 8.280 nan 0.000 0.541 66 Y N 1.123 121.593 120.300 0.284 0.000 2.200 66 Y HA -0.175 4.376 4.550 0.002 0.000 0.290 66 Y C 2.292 178.302 175.900 0.183 0.000 1.137 66 Y CA 1.509 59.737 58.100 0.213 0.000 1.163 66 Y CB -0.101 38.469 38.460 0.183 0.000 0.988 66 Y HN 0.014 nan 8.280 nan 0.000 0.518 67 E N 0.328 120.678 120.200 0.251 0.000 2.085 67 E HA -0.287 4.064 4.350 0.002 0.000 0.194 67 E C 2.131 178.821 176.600 0.151 0.000 0.994 67 E CA 1.623 58.155 56.400 0.220 0.000 0.801 67 E CB -0.273 29.568 29.700 0.236 0.000 0.743 67 E HN 0.672 nan 8.360 nan 0.000 0.453 68 E N 0.420 120.697 120.200 0.130 0.000 2.077 68 E HA -0.157 4.194 4.350 0.002 0.000 0.193 68 E C 2.263 178.831 176.600 -0.053 0.000 0.989 68 E CA 0.767 57.203 56.400 0.059 0.000 0.800 68 E CB -0.083 29.705 29.700 0.146 0.000 0.746 68 E HN 0.193 nan 8.360 nan 0.000 0.452 69 I N 0.514 121.052 120.570 -0.054 0.000 2.226 69 I HA -0.287 3.884 4.170 0.002 0.000 0.245 69 I C 2.667 178.651 176.117 -0.222 0.000 1.100 69 I CA 1.101 62.312 61.300 -0.148 0.000 1.374 69 I CB -0.232 37.681 38.000 -0.144 0.000 1.057 69 I HN 0.099 nan 8.210 nan 0.000 0.413 70 R N 0.504 120.861 120.500 -0.239 0.000 2.091 70 R HA -0.153 4.188 4.340 0.002 0.000 0.238 70 R C 2.404 178.586 176.300 -0.196 0.000 1.136 70 R CA 1.580 57.611 56.100 -0.114 0.000 0.959 70 R CB -0.809 29.553 30.300 0.104 0.000 0.856 70 R HN 0.475 nan 8.270 nan 0.000 0.437 71 G N 1.278 109.766 108.800 -0.521 0.000 2.421 71 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 71 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 71 G C 1.464 176.067 174.900 -0.495 0.000 1.171 71 G CA 0.704 45.171 45.100 -1.055 0.000 0.775 71 G HN 0.174 nan 8.290 nan 0.000 0.543 72 I N 1.502 121.861 120.570 -0.351 0.000 2.163 72 I HA -0.239 3.932 4.170 0.002 0.000 0.243 72 I C 3.318 179.269 176.117 -0.278 0.000 1.085 72 I CA 1.097 62.192 61.300 -0.341 0.000 1.347 72 I CB -0.291 37.485 38.000 -0.372 0.000 1.044 72 I HN 0.254 nan 8.210 nan 0.000 0.408 73 A N 0.778 123.474 122.820 -0.207 0.000 1.883 73 A HA -0.288 4.034 4.320 0.002 0.000 0.217 73 A C 2.288 179.818 177.584 -0.090 0.000 1.186 73 A CA 2.226 54.186 52.037 -0.128 0.000 0.624 73 A CB -0.531 18.420 19.000 -0.083 0.000 0.822 73 A HN 0.271 nan 8.150 nan 0.000 0.444 74 K N -0.118 120.250 120.400 -0.053 0.000 2.009 74 K HA -0.068 4.253 4.320 0.002 0.000 0.210 74 K C 1.955 178.531 176.600 -0.039 0.000 1.049 74 K CA 2.009 58.337 56.287 0.070 0.000 0.929 74 K CB -1.150 31.525 32.500 0.291 0.000 0.714 74 K HN 0.309 nan 8.250 nan 0.000 0.440 75 G N -0.411 108.200 108.800 -0.315 0.000 2.440 75 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 75 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 75 G C 1.442 176.111 174.900 -0.385 0.000 1.154 75 G CA 0.974 45.632 45.100 -0.738 0.000 0.767 75 G HN 0.461 nan 8.290 nan 0.000 0.552 76 A N -0.097 122.567 122.820 -0.261 0.000 2.251 76 A HA 0.380 4.701 4.320 0.002 0.000 0.209 76 A C 0.818 178.337 177.584 -0.109 0.000 1.187 76 A CA 0.795 52.726 52.037 -0.176 0.000 0.823 76 A CB -0.243 18.654 19.000 -0.171 0.000 0.846 76 A HN 0.472 nan 8.150 nan 0.000 0.486 77 E N -0.110 120.039 120.200 -0.086 0.000 2.228 77 E HA -0.198 4.153 4.350 0.002 0.000 0.213 77 E C -0.421 176.159 176.600 -0.033 0.000 1.282 77 E CA 0.387 56.766 56.400 -0.037 0.000 0.707 77 E CB -0.882 28.804 29.700 -0.023 0.000 1.150 77 E HN 0.464 nan 8.360 nan 0.000 0.362 78 R N 0.495 120.970 120.500 -0.042 0.000 2.919 78 R HA 0.381 4.722 4.340 0.002 0.000 0.260 78 R C -0.170 176.117 176.300 -0.022 0.000 1.067 78 R CA -0.986 55.093 56.100 -0.035 0.000 1.003 78 R CB 0.695 30.963 30.300 -0.054 0.000 1.192 78 R HN -0.014 nan 8.270 nan 0.000 0.488 79 D N 0.432 120.825 120.400 -0.012 0.000 2.372 79 D HA 0.023 4.665 4.640 0.002 0.000 0.243 79 D C 1.401 177.697 176.300 -0.006 0.000 1.121 79 D CA -0.106 53.896 54.000 0.002 0.000 0.898 79 D CB 1.379 42.186 40.800 0.012 0.000 1.202 79 D HN 0.058 nan 8.370 nan 0.000 0.428 80 V N 2.219 122.134 119.914 0.003 0.000 2.332 80 V HA -0.294 3.827 4.120 0.002 0.000 0.248 80 V C 2.500 178.602 176.094 0.014 0.000 1.055 80 V CA 2.351 64.638 62.300 -0.020 0.000 1.038 80 V CB -0.711 31.099 31.823 -0.023 0.000 0.651 80 V HN 0.668 nan 8.190 nan 0.000 0.450 81 S N 0.113 115.844 115.700 0.053 0.000 2.383 81 S HA -0.287 4.185 4.470 0.002 0.000 0.229 81 S C 1.771 176.398 174.600 0.045 0.000 1.030 81 S CA 1.817 60.063 58.200 0.076 0.000 1.002 81 S CB -0.554 62.692 63.200 0.076 0.000 0.829 81 S HN 0.746 nan 8.310 nan 0.000 0.467 82 E N 0.783 120.990 120.200 0.011 0.000 2.110 82 E HA -0.057 4.294 4.350 0.002 0.000 0.193 82 E C 1.959 178.552 176.600 -0.013 0.000 0.988 82 E CA 1.199 57.592 56.400 -0.011 0.000 0.804 82 E CB -0.218 29.468 29.700 -0.023 0.000 0.745 82 E HN 0.501 nan 8.360 nan 0.000 0.458 83 I N 0.700 121.256 120.570 -0.024 0.000 2.353 83 I HA -0.158 4.014 4.170 0.002 0.000 0.248 83 I C 2.413 178.533 176.117 0.006 0.000 1.119 83 I CA 0.755 62.031 61.300 -0.041 0.000 1.417 83 I CB -1.066 36.877 38.000 -0.095 0.000 1.078 83 I HN -0.012 nan 8.210 nan 0.000 0.421 84 V N 1.044 120.989 119.914 0.052 0.000 2.287 84 V HA -0.339 3.782 4.120 0.002 0.000 0.248 84 V C 2.682 178.869 176.094 0.154 0.000 1.053 84 V CA 2.173 64.553 62.300 0.133 0.000 1.027 84 V CB -0.626 31.320 31.823 0.205 0.000 0.646 84 V HN 0.428 nan 8.190 nan 0.000 0.447 85 M N -0.610 119.062 119.600 0.120 0.000 2.080 85 M HA -0.216 4.265 4.480 0.002 0.000 0.260 85 M C 2.195 178.555 176.300 0.099 0.000 1.068 85 M CA 2.093 57.454 55.300 0.102 0.000 1.109 85 M CB -0.260 32.306 32.600 -0.057 0.000 1.342 85 M HN 0.277 nan 8.290 nan 0.000 0.405 86 L N 0.315 121.565 121.223 0.045 0.000 2.043 86 L HA -0.288 4.053 4.340 0.002 0.000 0.212 86 L C 2.027 178.888 176.870 -0.014 0.000 1.075 86 L CA 1.384 56.239 54.840 0.026 0.000 0.752 86 L CB -1.021 41.033 42.059 -0.008 0.000 0.891 86 L HN 0.462 nan 8.230 nan 0.000 0.432 87 N N -0.646 118.056 118.700 0.004 0.000 2.515 87 N HA -0.059 4.682 4.740 0.002 0.000 0.185 87 N C 1.071 176.629 175.510 0.079 0.000 1.109 87 N CA 1.416 54.450 53.050 -0.025 0.000 0.903 87 N CB 0.208 38.696 38.487 0.002 0.000 0.969 87 N HN 0.442 nan 8.380 nan 0.000 0.450 88 T N -3.034 111.631 114.554 0.184 0.000 3.296 88 T HA 0.279 4.631 4.350 0.002 0.000 0.285 88 T C 1.239 176.187 174.700 0.414 0.000 1.014 88 T CA -0.556 61.709 62.100 0.276 0.000 0.920 88 T CB 0.704 69.742 68.868 0.284 0.000 1.143 88 T HN -0.034 nan 8.240 nan 0.000 0.522 89 R N 1.374 122.085 120.500 0.351 0.000 2.081 89 R HA -0.088 4.253 4.340 0.002 0.000 0.235 89 R C 1.866 178.468 176.300 0.503 0.000 1.131 89 R CA 1.924 58.273 56.100 0.415 0.000 0.960 89 R CB -0.730 29.759 30.300 0.315 0.000 0.856 89 R HN 0.392 nan 8.270 nan 0.000 0.436 90 T N 0.816 115.664 114.554 0.491 0.000 2.684 90 T HA -0.133 4.218 4.350 0.002 0.000 0.267 90 T C 1.414 176.356 174.700 0.405 0.000 1.036 90 T CA 1.686 64.068 62.100 0.471 0.000 1.148 90 T CB -0.205 68.862 68.868 0.331 0.000 0.863 90 T HN 0.323 nan 8.240 nan 0.000 0.436 91 E N 0.503 120.876 120.200 0.287 0.000 2.118 91 E HA -0.039 4.313 4.350 0.002 0.000 0.195 91 E C 1.709 178.352 176.600 0.072 0.000 0.992 91 E CA 1.036 57.514 56.400 0.131 0.000 0.804 91 E CB -0.440 29.262 29.700 0.003 0.000 0.741 91 E HN 0.530 nan 8.360 nan 0.000 0.458 92 F N 0.156 120.230 119.950 0.206 0.000 2.074 92 F HA -0.005 4.523 4.527 0.002 0.000 0.293 92 F C 2.352 178.259 175.800 0.179 0.000 1.116 92 F CA 1.118 59.217 58.000 0.165 0.000 1.212 92 F CB -0.832 38.248 39.000 0.133 0.000 0.998 92 F HN 0.023 nan 8.300 nan 0.000 0.471 93 A N -1.241 121.849 122.820 0.450 0.000 1.933 93 A HA -0.178 4.144 4.320 0.002 0.000 0.218 93 A C 1.714 179.409 177.584 0.184 0.000 1.175 93 A CA 1.786 54.007 52.037 0.308 0.000 0.628 93 A CB -0.938 18.297 19.000 0.392 0.000 0.814 93 A HN 0.479 nan 8.150 nan 0.000 0.444 94 Y N -1.415 119.017 120.300 0.220 0.000 2.539 94 Y HA 0.246 4.797 4.550 0.002 0.000 0.284 94 Y C 2.714 178.695 175.900 0.136 0.000 1.134 94 Y CA 0.061 58.269 58.100 0.179 0.000 1.251 94 Y CB -0.842 37.707 38.460 0.148 0.000 1.260 94 Y HN 0.250 nan 8.280 nan 0.000 0.528 95 G N 0.061 109.035 108.800 0.291 0.000 2.422 95 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 95 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 95 G C 1.249 176.220 174.900 0.118 0.000 1.146 95 G CA 0.844 46.044 45.100 0.168 0.000 0.769 95 G HN 0.327 nan 8.290 nan 0.000 0.547 96 L N -0.170 121.126 121.223 0.122 0.000 2.818 96 L HA 0.295 4.636 4.340 0.002 0.000 0.243 96 L C 1.277 178.208 176.870 0.101 0.000 1.185 96 L CA -0.337 54.563 54.840 0.099 0.000 0.988 96 L CB 0.243 42.364 42.059 0.104 0.000 1.292 96 L HN 0.054 nan 8.230 nan 0.000 0.519 105 T N 2.036 116.774 114.554 0.307 0.000 2.916 105 T HA 0.873 5.225 4.350 0.002 0.000 0.298 105 T C -0.995 173.951 174.700 0.411 0.000 1.031 105 T CA -0.670 61.640 62.100 0.350 0.000 0.993 105 T CB 1.831 70.885 68.868 0.310 0.000 1.045 105 T HN 1.033 nan 8.240 nan 0.000 0.454 106 A N 2.418 125.555 122.820 0.529 0.000 2.549 106 A HA 0.791 5.112 4.320 0.002 0.000 0.297 106 A C -2.178 175.728 177.584 0.537 0.000 1.061 106 A CA -0.720 51.591 52.037 0.458 0.000 0.690 106 A CB 1.519 20.719 19.000 0.333 0.000 1.287 106 A HN 0.814 nan 8.150 nan 0.000 0.402 107 Y N 0.533 121.017 120.300 0.308 0.000 2.391 107 Y HA 0.595 5.146 4.550 0.002 0.000 0.341 107 Y C -0.955 175.070 175.900 0.207 0.000 0.965 107 Y CA -0.877 57.382 58.100 0.264 0.000 1.067 107 Y CB 1.898 40.478 38.460 0.200 0.000 1.199 107 Y HN 0.808 nan 8.280 nan 0.000 0.450 108 C N 5.891 125.088 119.300 -0.172 0.000 2.397 108 C HA 0.384 4.846 4.460 0.002 0.000 0.325 108 C C -0.531 174.328 174.990 -0.218 0.000 1.201 108 C CA -0.799 58.200 59.018 -0.032 0.000 1.377 108 C CB 0.842 28.645 27.740 0.105 0.000 2.038 108 C HN 0.806 nan 8.230 nan 0.000 0.457 109 Q N 2.601 122.411 119.800 0.016 0.000 2.314 109 Q HA 0.749 5.090 4.340 0.002 0.000 0.258 109 Q C -1.160 174.848 176.000 0.013 0.000 0.954 109 Q CA 0.630 56.454 55.803 0.036 0.000 0.890 109 Q CB 0.458 29.284 28.738 0.146 0.000 1.210 109 Q HN 0.722 nan 8.270 nan 0.000 0.410 110 L N 5.216 126.435 121.223 -0.008 0.000 2.465 110 L HA 0.442 4.784 4.340 0.002 0.000 0.257 110 L C -1.797 175.069 176.870 -0.006 0.000 0.988 110 L CA -1.927 52.904 54.840 -0.016 0.000 0.827 110 L CB 2.488 44.524 42.059 -0.038 0.000 1.397 110 L HN 0.596 nan 8.230 nan 0.000 0.410 111 P HA -0.057 nan 4.420 nan 0.000 0.221 111 P C 0.517 177.819 177.300 0.003 0.000 1.150 111 P CA 1.063 64.162 63.100 -0.002 0.000 0.800 111 P CB 0.240 31.934 31.700 -0.011 0.000 0.787 112 N N -0.125 118.571 118.700 -0.006 0.000 2.467 112 N HA 0.118 4.859 4.740 0.002 0.000 0.184 112 N C 1.013 176.532 175.510 0.015 0.000 1.106 112 N CA 1.169 54.220 53.050 0.002 0.000 0.892 112 N CB 0.143 38.625 38.487 -0.008 0.000 0.969 112 N HN 0.219 nan 8.380 nan 0.000 0.454 113 G N -0.369 108.441 108.800 0.016 0.000 2.627 113 G HA2 0.214 4.175 3.960 0.002 0.000 0.680 113 G HA3 0.214 4.175 3.960 0.002 0.000 0.680 113 G C -0.746 174.155 174.900 0.003 0.000 1.341 113 G CA -0.513 44.609 45.100 0.037 0.000 0.835 113 G HN 0.302 nan 8.290 nan 0.000 0.643 114 A N 1.176 124.002 122.820 0.010 0.000 2.445 114 A HA 0.716 5.037 4.320 0.002 0.000 0.242 114 A C 0.523 178.041 177.584 -0.110 0.000 1.075 114 A CA 0.277 52.240 52.037 -0.125 0.000 0.777 114 A CB 0.334 19.176 19.000 -0.263 0.000 1.013 114 A HN 1.347 nan 8.150 nan 0.000 0.493 115 L N 1.084 122.082 121.223 -0.375 0.000 2.362 115 L HA 0.624 4.965 4.340 0.002 0.000 0.271 115 L C 0.001 176.572 176.870 -0.500 0.000 1.002 115 L CA -0.352 54.142 54.840 -0.577 0.000 0.818 115 L CB 1.885 43.257 42.059 -1.145 0.000 1.298 115 L HN 0.921 nan 8.230 nan 0.000 0.420 116 Q N 1.307 121.017 119.800 -0.150 0.000 2.377 116 Q HA 0.768 5.110 4.340 0.002 0.000 0.279 116 Q C -1.299 174.942 176.000 0.401 0.000 1.049 116 Q CA -0.565 55.424 55.803 0.309 0.000 0.825 116 Q CB 3.127 32.195 28.738 0.550 0.000 1.401 116 Q HN 0.806 nan 8.270 nan 0.000 0.404 117 G N 1.419 110.462 108.800 0.406 0.000 2.495 117 G HA2 0.460 4.421 3.960 0.002 0.000 0.294 117 G HA3 0.460 4.421 3.960 0.002 0.000 0.294 117 G C -2.157 172.495 174.900 -0.414 0.000 1.397 117 G CA -0.412 44.602 45.100 -0.144 0.000 0.790 117 G HN 0.712 nan 8.290 nan 0.000 0.486 118 Q N -0.592 118.669 119.800 -0.898 0.000 2.472 118 Q HA 0.540 4.882 4.340 0.002 0.000 0.281 118 Q C -1.847 173.628 176.000 -0.875 0.000 0.997 118 Q CA -1.059 54.275 55.803 -0.783 0.000 0.828 118 Q CB 1.604 30.212 28.738 -0.216 0.000 1.443 118 Q HN 0.366 nan 8.270 nan 0.000 0.390 119 N N 1.049 119.460 118.700 -0.482 0.000 2.479 119 N HA 0.351 5.092 4.740 0.002 0.000 0.285 119 N C -1.862 173.544 175.510 -0.174 0.000 1.075 119 N CA -0.140 52.745 53.050 -0.275 0.000 0.967 119 N CB 0.783 39.267 38.487 -0.004 0.000 1.137 119 N HN 0.604 nan 8.380 nan 0.000 0.472 120 W N 2.541 123.537 121.300 -0.507 0.000 2.376 120 W HA 0.325 4.986 4.660 0.002 0.000 0.312 120 W C -1.076 175.372 176.519 -0.119 0.000 1.060 120 W CA -0.542 56.589 57.345 -0.356 0.000 1.221 120 W CB 0.677 29.781 29.460 -0.593 0.000 1.281 120 W HN 0.357 nan 8.180 nan 0.000 0.456 121 D N 6.501 126.637 120.400 -0.439 0.000 2.308 121 D HA 0.486 5.127 4.640 0.002 0.000 0.242 121 D C -1.011 175.012 176.300 -0.461 0.000 1.059 121 D CA -0.038 53.763 54.000 -0.332 0.000 0.830 121 D CB 1.770 42.467 40.800 -0.173 0.000 1.161 121 D HN 0.171 nan 8.370 nan 0.000 0.494 122 F N 0.400 119.978 119.950 -0.621 0.000 3.122 122 F HA 0.347 4.875 4.527 0.002 0.000 0.325 122 F C -1.338 174.233 175.800 -0.382 0.000 1.162 122 F CA -1.427 56.194 58.000 -0.632 0.000 0.876 122 F CB 0.646 39.060 39.000 -0.976 0.000 1.429 122 F HN 0.084 nan 8.300 nan 0.000 0.484 123 F N 2.196 121.822 119.950 -0.539 0.000 2.578 123 F HA 0.133 4.661 4.527 0.002 0.000 0.381 123 F C 1.607 177.311 175.800 -0.159 0.000 1.069 123 F CA 0.625 58.443 58.000 -0.303 0.000 1.231 123 F CB 0.227 39.073 39.000 -0.257 0.000 1.086 123 F HN 0.337 nan 8.300 nan 0.000 0.564 124 S N 2.332 118.048 115.700 0.027 0.000 2.402 124 S HA -0.297 4.174 4.470 0.002 0.000 0.233 124 S C 2.294 176.891 174.600 -0.004 0.000 1.030 124 S CA 1.244 59.439 58.200 -0.009 0.000 1.003 124 S CB -0.374 62.764 63.200 -0.104 0.000 0.813 124 S HN 0.799 nan 8.310 nan 0.000 0.477 125 A N 1.444 124.255 122.820 -0.015 0.000 2.024 125 A HA -0.151 4.170 4.320 0.002 0.000 0.220 125 A C 2.356 179.861 177.584 -0.131 0.000 1.164 125 A CA 2.029 54.037 52.037 -0.048 0.000 0.643 125 A CB -1.164 17.857 19.000 0.034 0.000 0.806 125 A HN 0.662 nan 8.150 nan 0.000 0.451 126 T N -2.968 111.470 114.554 -0.193 0.000 3.113 126 T HA 0.050 4.401 4.350 0.002 0.000 0.256 126 T C 1.636 176.395 174.700 0.099 0.000 1.131 126 T CA 1.145 63.183 62.100 -0.104 0.000 1.074 126 T CB -0.108 68.775 68.868 0.024 0.000 0.944 126 T HN 0.527 nan 8.240 nan 0.000 0.516 127 K N 1.897 122.367 120.400 0.117 0.000 2.057 127 K HA -0.156 4.166 4.320 0.002 0.000 0.207 127 K C 2.327 178.970 176.600 0.072 0.000 1.049 127 K CA 1.703 58.078 56.287 0.146 0.000 0.931 127 K CB -0.144 32.437 32.500 0.134 0.000 0.714 127 K HN 0.737 nan 8.250 nan 0.000 0.440 128 E N -0.475 119.747 120.200 0.037 0.000 2.478 128 E HA -0.124 4.227 4.350 0.002 0.000 0.198 128 E C 0.707 177.308 176.600 0.001 0.000 1.046 128 E CA 0.806 57.214 56.400 0.014 0.000 0.870 128 E CB 0.009 29.713 29.700 0.008 0.000 0.818 128 E HN 0.248 nan 8.360 nan 0.000 0.527 129 N N 0.581 119.285 118.700 0.006 0.000 2.280 129 N HA 0.143 4.884 4.740 0.002 0.000 0.192 129 N C -0.143 175.347 175.510 -0.033 0.000 1.109 129 N CA 0.132 53.179 53.050 -0.006 0.000 0.855 129 N CB 0.354 38.846 38.487 0.009 0.000 0.974 129 N HN 0.199 nan 8.380 nan 0.000 0.482 130 L N 2.187 123.384 121.223 -0.043 0.000 2.410 130 L HA 0.308 4.649 4.340 0.002 0.000 0.273 130 L C 0.577 177.355 176.870 -0.152 0.000 1.144 130 L CA -0.181 54.582 54.840 -0.129 0.000 0.863 130 L CB 0.239 42.208 42.059 -0.151 0.000 1.140 130 L HN 0.069 nan 8.230 nan 0.000 0.463 131 I N 1.236 121.679 120.570 -0.212 0.000 3.239 131 I HA 0.738 4.910 4.170 0.002 0.000 0.314 131 I C -0.734 175.200 176.117 -0.306 0.000 1.126 131 I CA -1.223 59.944 61.300 -0.222 0.000 0.973 131 I CB 2.295 40.174 38.000 -0.201 0.000 1.252 131 I HN 0.611 nan 8.210 nan 0.000 0.463 132 R N 2.846 123.180 120.500 -0.277 0.000 2.670 132 R HA 0.807 5.148 4.340 0.002 0.000 0.289 132 R C -2.053 174.107 176.300 -0.234 0.000 0.965 132 R CA -0.873 55.047 56.100 -0.300 0.000 0.899 132 R CB 1.887 32.047 30.300 -0.233 0.000 1.173 132 R HN 0.745 nan 8.270 nan 0.000 0.456 133 L N 2.118 123.107 121.223 -0.390 0.000 2.346 133 L HA 0.484 4.826 4.340 0.002 0.000 0.276 133 L C -0.515 176.361 176.870 0.011 0.000 1.006 133 L CA -0.987 53.688 54.840 -0.275 0.000 0.817 133 L CB 2.615 44.326 42.059 -0.579 0.000 1.272 133 L HN 0.755 nan 8.230 nan 0.000 0.421 134 T N 3.891 118.540 114.554 0.159 0.000 2.758 134 T HA 0.578 4.929 4.350 0.002 0.000 0.285 134 T C -0.142 174.657 174.700 0.165 0.000 0.981 134 T CA -0.220 62.016 62.100 0.225 0.000 0.965 134 T CB 0.898 69.948 68.868 0.303 0.000 0.927 134 T HN 0.270 nan 8.240 nan 0.000 0.448 135 I N 3.713 124.412 120.570 0.216 0.000 2.362 135 I HA 0.418 4.590 4.170 0.002 0.000 0.289 135 I C 0.319 176.519 176.117 0.137 0.000 0.994 135 I CA -0.776 60.625 61.300 0.169 0.000 1.158 135 I CB 1.432 39.556 38.000 0.207 0.000 1.315 135 I HN 0.315 nan 8.210 nan 0.000 0.451 136 R N 6.026 126.588 120.500 0.103 0.000 2.295 136 R HA 0.507 4.848 4.340 0.002 0.000 0.324 136 R C -0.985 175.355 176.300 0.066 0.000 0.968 136 R CA -0.594 55.553 56.100 0.080 0.000 0.837 136 R CB 1.582 31.924 30.300 0.070 0.000 1.133 136 R HN 0.568 nan 8.270 nan 0.000 0.450 137 Q N 1.556 121.388 119.800 0.053 0.000 2.292 137 Q HA 0.375 4.716 4.340 0.002 0.000 0.270 137 Q C -0.894 175.123 176.000 0.029 0.000 1.024 137 Q CA -0.752 55.080 55.803 0.047 0.000 0.768 137 Q CB 2.505 31.275 28.738 0.054 0.000 1.250 137 Q HN 0.699 nan 8.270 nan 0.000 0.447 138 A N 1.515 124.350 122.820 0.026 0.000 2.566 138 A HA 0.364 4.685 4.320 0.002 0.000 0.245 138 A C 1.328 178.916 177.584 0.007 0.000 1.056 138 A CA 1.247 53.293 52.037 0.015 0.000 0.757 138 A CB -0.652 18.357 19.000 0.015 0.000 0.979 138 A HN 1.148 nan 8.150 nan 0.000 0.508 139 G N 1.166 109.965 108.800 -0.002 0.000 2.179 139 G HA2 -0.204 3.757 3.960 0.002 0.000 0.260 139 G HA3 -0.204 3.757 3.960 0.002 0.000 0.260 139 G C 0.028 174.920 174.900 -0.014 0.000 0.977 139 G CA 0.519 45.614 45.100 -0.008 0.000 0.641 139 G HN 0.858 nan 8.290 nan 0.000 0.533 140 L N 0.446 121.662 121.223 -0.012 0.000 2.333 140 L HA 0.534 4.875 4.340 0.002 0.000 0.269 140 L C -2.158 174.687 176.870 -0.042 0.000 1.010 140 L CA -2.639 52.190 54.840 -0.019 0.000 0.818 140 L CB 2.057 44.116 42.059 0.001 0.000 1.306 140 L HN -0.194 nan 8.230 nan 0.000 0.430 141 P HA 0.005 nan 4.420 nan 0.000 0.266 141 P C -0.691 176.547 177.300 -0.104 0.000 1.195 141 P CA 0.048 63.070 63.100 -0.131 0.000 0.768 141 P CB 0.342 31.947 31.700 -0.159 0.000 0.838 142 T N 4.043 118.514 114.554 -0.138 0.000 2.901 142 T HA 0.295 4.646 4.350 0.002 0.000 0.301 142 T C 0.536 175.266 174.700 0.049 0.000 1.012 142 T CA 0.196 62.292 62.100 -0.007 0.000 1.135 142 T CB -0.194 68.715 68.868 0.069 0.000 0.936 142 T HN 0.176 nan 8.240 nan 0.000 0.539 143 I N 3.197 123.882 120.570 0.191 0.000 2.404 143 I HA 0.421 4.592 4.170 0.002 0.000 0.293 143 I C 0.179 176.563 176.117 0.446 0.000 0.992 143 I CA -0.777 60.682 61.300 0.266 0.000 1.149 143 I CB 1.582 39.654 38.000 0.120 0.000 1.315 143 I HN 0.325 nan 8.210 nan 0.000 0.446 144 K N 6.947 127.666 120.400 0.531 0.000 2.450 144 K HA 0.616 4.937 4.320 0.002 0.000 0.257 144 K C -1.332 175.608 176.600 0.566 0.000 0.953 144 K CA -0.535 56.015 56.287 0.439 0.000 0.844 144 K CB 1.773 34.387 32.500 0.190 0.000 1.103 144 K HN 0.496 nan 8.250 nan 0.000 0.429 145 F N 0.708 120.733 119.950 0.124 0.000 2.654 145 F HA 0.549 5.077 4.527 0.002 0.000 0.308 145 F C -1.474 174.297 175.800 -0.049 0.000 1.108 145 F CA -1.527 56.515 58.000 0.069 0.000 0.957 145 F CB 0.745 39.780 39.000 0.059 0.000 1.309 145 F HN 0.085 nan 8.300 nan 0.000 0.446 146 I N 2.310 122.796 120.570 -0.141 0.000 2.331 146 I HA 0.542 4.713 4.170 0.002 0.000 0.292 146 I C 0.170 176.046 176.117 -0.401 0.000 0.998 146 I CA -0.097 60.952 61.300 -0.418 0.000 1.267 146 I CB 0.741 38.322 38.000 -0.697 0.000 1.386 146 I HN 0.881 nan 8.210 nan 0.000 0.476 147 T N 5.046 119.322 114.554 -0.464 0.000 2.865 147 T HA 0.400 4.751 4.350 0.002 0.000 0.294 147 T C -0.632 173.912 174.700 -0.261 0.000 1.119 147 T CA -0.592 61.327 62.100 -0.302 0.000 1.007 147 T CB 1.513 70.237 68.868 -0.240 0.000 1.225 147 T HN 0.566 nan 8.240 nan 0.000 0.515 148 E N 1.419 121.524 120.200 -0.158 0.000 2.289 148 E HA 0.524 4.876 4.350 0.002 0.000 0.278 148 E C -0.039 176.546 176.600 -0.025 0.000 1.032 148 E CA -0.590 55.766 56.400 -0.074 0.000 0.854 148 E CB 1.046 30.751 29.700 0.009 0.000 1.046 148 E HN 0.749 nan 8.360 nan 0.000 0.409 149 A N 2.596 125.413 122.820 -0.005 0.000 2.566 149 A HA 0.309 4.631 4.320 0.002 0.000 0.245 149 A C 1.308 178.937 177.584 0.075 0.000 1.056 149 A CA 0.923 53.010 52.037 0.084 0.000 0.757 149 A CB -0.513 18.510 19.000 0.038 0.000 0.979 149 A HN 0.883 nan 8.150 nan 0.000 0.508 150 G N 1.523 110.390 108.800 0.112 0.000 2.213 150 G HA2 -0.186 3.776 3.960 0.002 0.000 0.226 150 G HA3 -0.186 3.776 3.960 0.002 0.000 0.226 150 G C 0.109 174.970 174.900 -0.065 0.000 0.992 150 G CA 0.093 45.089 45.100 -0.173 0.000 0.632 150 G HN 0.837 nan 8.290 nan 0.000 0.511 151 I N 2.149 122.762 120.570 0.071 0.000 2.336 151 I HA 0.414 4.585 4.170 0.002 0.000 0.292 151 I C 1.770 177.991 176.117 0.173 0.000 0.991 151 I CA -0.749 60.568 61.300 0.029 0.000 1.227 151 I CB 1.420 39.364 38.000 -0.094 0.000 1.366 151 I HN 0.258 nan 8.210 nan 0.000 0.466 152 I N 2.158 122.795 120.570 0.111 0.000 3.684 152 I HA 0.399 4.571 4.170 0.002 0.000 0.304 152 I C 0.649 176.800 176.117 0.057 0.000 1.278 152 I CA 0.097 61.490 61.300 0.157 0.000 1.272 152 I CB 0.111 38.128 38.000 0.028 0.000 1.029 152 I HN 0.507 nan 8.210 nan 0.000 0.458 153 G N 0.808 109.625 108.800 0.029 0.000 2.740 153 G HA2 0.565 4.526 3.960 0.002 0.000 0.296 153 G HA3 0.565 4.526 3.960 0.002 0.000 0.296 153 G C -1.135 173.781 174.900 0.027 0.000 1.439 153 G CA -0.438 44.561 45.100 -0.167 0.000 1.066 153 G HN 0.107 nan 8.290 nan 0.000 0.527 154 K N 0.645 121.059 120.400 0.024 0.000 1.801 154 K HA 0.639 4.960 4.320 0.002 0.000 0.309 154 K C -1.069 175.555 176.600 0.040 0.000 0.932 154 K CA -0.198 56.118 56.287 0.049 0.000 0.487 154 K CB 0.680 33.264 32.500 0.139 0.000 3.409 154 K HN 0.410 nan 8.250 nan 0.000 1.215 155 V N 1.303 121.318 119.914 0.169 0.000 2.384 155 V HA 0.835 4.956 4.120 0.002 0.000 0.287 155 V C 0.146 176.433 176.094 0.322 0.000 1.020 155 V CA 0.292 62.723 62.300 0.218 0.000 0.850 155 V CB 0.556 32.543 31.823 0.274 0.000 0.987 155 V HN 0.835 nan 8.190 nan 0.000 0.436 156 G N 4.187 113.200 108.800 0.356 0.000 2.335 156 G HA2 0.589 4.550 3.960 0.002 0.000 0.291 156 G HA3 0.589 4.550 3.960 0.002 0.000 0.291 156 G C -1.598 173.558 174.900 0.427 0.000 1.261 156 G CA -0.136 45.245 45.100 0.469 0.000 0.871 156 G HN 0.858 nan 8.290 nan 0.000 0.491 157 F N -0.193 119.897 119.950 0.234 0.000 2.726 157 F HA 0.907 5.435 4.527 0.002 0.000 0.324 157 F C -0.874 175.089 175.800 0.271 0.000 1.140 157 F CA -2.288 55.781 58.000 0.116 0.000 0.964 157 F CB 0.879 39.896 39.000 0.027 0.000 1.399 157 F HN 0.866 nan 8.300 nan 0.000 0.491 158 N N -1.535 117.158 118.700 -0.012 0.000 2.629 158 N HA 0.370 5.111 4.740 0.002 0.000 0.279 158 N C -0.052 174.837 175.510 -1.035 0.000 1.344 158 N CA -0.180 52.660 53.050 -0.349 0.000 0.789 158 N CB 1.065 39.430 38.487 -0.204 0.000 1.508 158 N HN 0.623 nan 8.380 nan 0.000 0.516 159 S N -1.915 112.949 115.700 -1.392 0.000 2.507 159 S HA -0.007 4.464 4.470 0.002 0.000 0.235 159 S C 1.457 175.701 174.600 -0.594 0.000 0.988 159 S CA 0.507 57.884 58.200 -1.371 0.000 0.944 159 S CB -0.727 61.912 63.200 -0.936 0.000 0.762 159 S HN 0.785 nan 8.310 nan 0.000 0.526 160 A N 0.859 123.438 122.820 -0.401 0.000 2.238 160 A HA 0.560 4.882 4.320 0.002 0.000 0.208 160 A C 1.798 179.303 177.584 -0.132 0.000 1.177 160 A CA 0.506 52.419 52.037 -0.206 0.000 0.804 160 A CB -1.043 17.872 19.000 -0.143 0.000 0.823 160 A HN 1.437 nan 8.150 nan 0.000 0.482 161 G N -1.614 107.092 108.800 -0.157 0.000 2.157 161 G HA2 -0.201 3.760 3.960 0.002 0.000 0.248 161 G HA3 -0.201 3.760 3.960 0.002 0.000 0.248 161 G C 0.177 175.135 174.900 0.096 0.000 0.979 161 G CA 0.117 45.232 45.100 0.024 0.000 0.650 161 G HN 0.741 nan 8.290 nan 0.000 0.529 162 V N 1.174 121.095 119.914 0.011 0.000 2.508 162 V HA 0.608 4.729 4.120 0.002 0.000 0.281 162 V C 0.784 176.894 176.094 0.027 0.000 1.041 162 V CA 0.431 62.741 62.300 0.018 0.000 1.016 162 V CB 1.159 32.970 31.823 -0.021 0.000 0.984 162 V HN 1.178 nan 8.190 nan 0.000 0.478 163 A N 5.448 128.247 122.820 -0.035 0.000 2.342 163 A HA 0.859 5.180 4.320 0.002 0.000 0.323 163 A C -0.887 176.530 177.584 -0.277 0.000 1.125 163 A CA -0.532 51.291 52.037 -0.357 0.000 0.785 163 A CB 1.706 20.177 19.000 -0.882 0.000 1.221 163 A HN 0.616 nan 8.150 nan 0.000 0.463 164 V N 2.713 122.498 119.914 -0.215 0.000 2.540 164 V HA 0.424 4.545 4.120 0.002 0.000 0.302 164 V C -0.344 175.814 176.094 0.107 0.000 1.035 164 V CA -0.665 61.598 62.300 -0.060 0.000 0.873 164 V CB 1.742 33.523 31.823 -0.071 0.000 0.992 164 V HN 1.017 nan 8.190 nan 0.000 0.428 165 N N 2.063 120.824 118.700 0.102 0.000 2.328 165 N HA 0.696 5.438 4.740 0.002 0.000 0.299 165 N C -1.836 173.785 175.510 0.185 0.000 1.179 165 N CA -0.642 52.520 53.050 0.186 0.000 0.793 165 N CB 2.336 40.962 38.487 0.230 0.000 1.366 165 N HN 0.695 nan 8.380 nan 0.000 0.493 166 Y N 0.961 121.302 120.300 0.068 0.000 2.386 166 Y HA 0.506 5.057 4.550 0.002 0.000 0.334 166 Y C -1.744 174.256 175.900 0.166 0.000 1.002 166 Y CA -0.991 57.138 58.100 0.049 0.000 1.068 166 Y CB 1.026 39.484 38.460 -0.004 0.000 1.203 166 Y HN 0.559 nan 8.280 nan 0.000 0.443 167 N N 3.401 121.999 118.700 -0.171 0.000 2.258 167 N HA 0.692 5.433 4.740 0.002 0.000 0.299 167 N C -1.064 174.156 175.510 -0.484 0.000 1.047 167 N CA -0.623 52.323 53.050 -0.174 0.000 0.814 167 N CB 2.022 40.559 38.487 0.084 0.000 1.413 167 N HN 0.745 nan 8.380 nan 0.000 0.478 168 A N 1.301 123.867 122.820 -0.423 0.000 2.540 168 A HA 0.397 4.718 4.320 0.002 0.000 0.239 168 A C -0.437 176.884 177.584 -0.438 0.000 1.061 168 A CA 0.390 52.131 52.037 -0.493 0.000 0.758 168 A CB -0.215 18.671 19.000 -0.190 0.000 0.991 168 A HN 0.619 nan 8.150 nan 0.000 0.502 169 L N 1.589 122.458 121.223 -0.591 0.000 2.434 169 L HA 0.491 4.832 4.340 0.002 0.000 0.260 169 L C -0.144 176.460 176.870 -0.443 0.000 0.983 169 L CA -0.249 54.330 54.840 -0.435 0.000 0.820 169 L CB 1.995 43.875 42.059 -0.298 0.000 1.361 169 L HN 0.753 nan 8.230 nan 0.000 0.410 170 H N 4.689 123.795 119.070 0.060 0.000 2.467 170 H HA 0.344 4.901 4.556 0.002 0.000 0.275 170 H C -0.510 174.864 175.328 0.078 0.000 1.131 170 H CA -0.211 55.921 56.048 0.140 0.000 0.989 170 H CB 0.206 30.059 29.762 0.151 0.000 1.696 170 H HN 0.286 nan 8.280 nan 0.000 0.574 171 L N 1.336 122.601 121.223 0.070 0.000 2.439 171 L HA 0.107 4.448 4.340 0.002 0.000 0.269 171 L C 0.954 177.872 176.870 0.080 0.000 1.179 171 L CA 0.063 54.924 54.840 0.035 0.000 0.828 171 L CB 0.992 43.014 42.059 -0.063 0.000 1.106 171 L HN 0.209 nan 8.230 nan 0.000 0.467 172 Q N 1.501 121.346 119.800 0.075 0.000 2.259 172 Q HA 0.555 4.896 4.340 0.002 0.000 0.249 172 Q C -0.397 175.653 176.000 0.082 0.000 0.914 172 Q CA 0.018 55.873 55.803 0.087 0.000 0.904 172 Q CB 1.469 30.252 28.738 0.074 0.000 1.213 172 Q HN 0.801 nan 8.270 nan 0.000 0.428 173 G N 1.960 110.813 108.800 0.089 0.000 2.435 173 G HA2 0.197 4.158 3.960 0.002 0.000 0.603 173 G HA3 0.197 4.158 3.960 0.002 0.000 0.603 173 G C -2.423 172.527 174.900 0.083 0.000 1.496 173 G CA -0.792 44.355 45.100 0.080 0.000 0.896 173 G HN 0.620 nan 8.290 nan 0.000 0.657 174 L N 1.161 122.422 121.223 0.063 0.000 2.385 174 L HA 0.926 5.267 4.340 0.002 0.000 0.273 174 L C 0.024 176.917 176.870 0.039 0.000 0.990 174 L CA -0.893 53.976 54.840 0.049 0.000 0.821 174 L CB 1.876 43.946 42.059 0.018 0.000 1.279 174 L HN 0.724 nan 8.230 nan 0.000 0.412 175 R N 5.744 126.270 120.500 0.043 0.000 2.407 175 R HA 0.439 4.780 4.340 0.002 0.000 0.298 175 R C -2.180 174.143 176.300 0.038 0.000 1.166 175 R CA -1.544 54.580 56.100 0.040 0.000 1.006 175 R CB 1.595 31.925 30.300 0.050 0.000 1.145 175 R HN 0.433 nan 8.270 nan 0.000 0.538 176 P HA -0.105 nan 4.420 nan 0.000 0.221 176 P C 0.901 178.236 177.300 0.059 0.000 1.145 176 P CA 1.261 64.374 63.100 0.021 0.000 0.795 176 P CB 0.323 32.023 31.700 0.001 0.000 0.775 177 T N -4.803 109.782 114.554 0.053 0.000 3.100 177 T HA 0.238 4.589 4.350 0.002 0.000 0.253 177 T C 1.142 175.902 174.700 0.100 0.000 1.118 177 T CA 0.037 62.170 62.100 0.055 0.000 1.058 177 T CB -0.610 68.267 68.868 0.015 0.000 0.953 177 T HN -0.000 nan 8.240 nan 0.000 0.515 178 G N 0.829 109.699 108.800 0.117 0.000 2.563 178 G HA2 0.469 4.430 3.960 0.002 0.000 0.283 178 G HA3 0.469 4.430 3.960 0.002 0.000 0.283 178 G C -0.641 174.409 174.900 0.250 0.000 1.309 178 G CA -0.581 44.606 45.100 0.145 0.000 1.022 178 G HN 0.326 nan 8.290 nan 0.000 0.501 179 V N 1.463 121.486 119.914 0.183 0.000 2.461 179 V HA 0.367 4.488 4.120 0.002 0.000 0.275 179 V C -1.926 174.119 176.094 -0.082 0.000 1.047 179 V CA -1.749 60.580 62.300 0.048 0.000 0.955 179 V CB 1.374 33.155 31.823 -0.070 0.000 0.988 179 V HN 0.478 nan 8.190 nan 0.000 0.471 180 P HA 0.171 nan 4.420 nan 0.000 0.269 180 P C 0.701 177.940 177.300 -0.101 0.000 1.209 180 P CA 0.156 63.227 63.100 -0.047 0.000 0.776 180 P CB 0.763 32.449 31.700 -0.023 0.000 0.876 181 S N 1.297 117.001 115.700 0.006 0.000 2.370 181 S HA -0.226 4.246 4.470 0.002 0.000 0.226 181 S C 1.432 175.870 174.600 -0.270 0.000 1.033 181 S CA 1.640 59.824 58.200 -0.026 0.000 1.011 181 S CB -1.100 62.197 63.200 0.161 0.000 0.852 181 S HN 0.637 nan 8.310 nan 0.000 0.457 182 H N 0.576 119.525 119.070 -0.201 0.000 2.457 182 H HA 0.124 4.682 4.556 0.002 0.000 0.294 182 H C 1.874 176.992 175.328 -0.351 0.000 1.064 182 H CA 0.986 56.855 56.048 -0.300 0.000 1.330 182 H CB -0.057 29.591 29.762 -0.190 0.000 1.395 182 H HN 0.248 nan 8.280 nan 0.000 0.541 183 I N 0.361 120.767 120.570 -0.272 0.000 2.286 183 I HA -0.140 4.031 4.170 0.002 0.000 0.245 183 I C 2.544 178.368 176.117 -0.488 0.000 1.104 183 I CA 1.094 62.094 61.300 -0.500 0.000 1.397 183 I CB -1.318 36.289 38.000 -0.655 0.000 1.072 183 I HN 0.263 nan 8.210 nan 0.000 0.417 184 A N 1.152 123.736 122.820 -0.393 0.000 1.940 184 A HA -0.181 4.140 4.320 0.002 0.000 0.219 184 A C 2.411 179.824 177.584 -0.285 0.000 1.176 184 A CA 1.408 53.251 52.037 -0.323 0.000 0.631 184 A CB -0.838 17.970 19.000 -0.319 0.000 0.814 184 A HN 0.398 nan 8.150 nan 0.000 0.446 185 L N -1.377 119.648 121.223 -0.329 0.000 2.017 185 L HA -0.184 4.157 4.340 0.002 0.000 0.208 185 L C 2.760 179.432 176.870 -0.331 0.000 1.073 185 L CA 1.707 56.351 54.840 -0.328 0.000 0.745 185 L CB -0.435 41.369 42.059 -0.424 0.000 0.894 185 L HN 0.360 nan 8.230 nan 0.000 0.432 186 R N 0.902 121.161 120.500 -0.402 0.000 2.096 186 R HA -0.128 4.213 4.340 0.002 0.000 0.235 186 R C 2.051 178.182 176.300 -0.281 0.000 1.127 186 R CA 1.579 57.410 56.100 -0.448 0.000 0.968 186 R CB -0.645 29.252 30.300 -0.673 0.000 0.861 186 R HN 0.281 nan 8.270 nan 0.000 0.440 187 I N 0.201 120.636 120.570 -0.225 0.000 2.163 187 I HA -0.289 3.882 4.170 0.002 0.000 0.243 187 I C 2.281 178.359 176.117 -0.065 0.000 1.085 187 I CA 1.532 62.797 61.300 -0.058 0.000 1.347 187 I CB -0.518 37.445 38.000 -0.062 0.000 1.044 187 I HN 0.309 nan 8.210 nan 0.000 0.408 188 A N 0.780 123.537 122.820 -0.105 0.000 1.933 188 A HA -0.158 4.163 4.320 0.002 0.000 0.218 188 A C 2.263 179.792 177.584 -0.090 0.000 1.175 188 A CA 1.384 53.378 52.037 -0.072 0.000 0.628 188 A CB -0.852 18.096 19.000 -0.087 0.000 0.814 188 A HN 0.414 nan 8.150 nan 0.000 0.444 189 L N -0.770 120.361 121.223 -0.153 0.000 2.275 189 L HA -0.125 4.216 4.340 0.002 0.000 0.215 189 L C 1.877 178.679 176.870 -0.114 0.000 1.119 189 L CA 1.076 55.817 54.840 -0.165 0.000 0.790 189 L CB -0.299 41.567 42.059 -0.321 0.000 0.919 189 L HN 0.468 nan 8.230 nan 0.000 0.443 190 E N -1.062 119.091 120.200 -0.077 0.000 2.474 190 E HA 0.095 4.447 4.350 0.002 0.000 0.195 190 E C 0.287 176.872 176.600 -0.025 0.000 1.039 190 E CA -0.241 56.140 56.400 -0.032 0.000 0.881 190 E CB 0.509 30.225 29.700 0.027 0.000 0.970 190 E HN 0.275 nan 8.360 nan 0.000 0.486 191 S N 0.389 116.072 115.700 -0.028 0.000 2.616 191 S HA 0.082 4.554 4.470 0.002 0.000 0.277 191 S C 1.233 175.818 174.600 -0.025 0.000 1.234 191 S CA -0.442 57.750 58.200 -0.012 0.000 1.028 191 S CB 1.471 64.678 63.200 0.012 0.000 0.988 191 S HN 0.272 nan 8.310 nan 0.000 0.522 192 T N -1.778 112.765 114.554 -0.018 0.000 3.081 192 T HA 0.228 4.579 4.350 0.002 0.000 0.250 192 T C 0.550 175.242 174.700 -0.014 0.000 1.100 192 T CA 0.250 62.331 62.100 -0.031 0.000 1.038 192 T CB -0.281 68.567 68.868 -0.033 0.000 0.962 192 T HN 0.642 nan 8.240 nan 0.000 0.516 193 S N -0.422 115.286 115.700 0.013 0.000 2.588 193 S HA 0.542 5.013 4.470 0.002 0.000 0.269 193 S C -2.903 171.745 174.600 0.080 0.000 1.157 193 S CA -1.221 57.001 58.200 0.036 0.000 0.824 193 S CB 1.581 64.803 63.200 0.037 0.000 1.126 193 S HN -0.161 nan 8.310 nan 0.000 0.464 194 P HA 0.028 nan 4.420 nan 0.000 0.217 194 P C 1.437 178.922 177.300 0.308 0.000 1.150 194 P CA 1.258 64.499 63.100 0.235 0.000 0.832 194 P CB -0.040 31.767 31.700 0.179 0.000 0.787 195 S N -0.557 115.230 115.700 0.144 0.000 2.359 195 S HA -0.243 4.228 4.470 0.002 0.000 0.224 195 S C 2.060 176.707 174.600 0.078 0.000 1.035 195 S CA 1.297 59.531 58.200 0.058 0.000 1.018 195 S CB -0.818 62.398 63.200 0.026 0.000 0.876 195 S HN 0.284 nan 8.310 nan 0.000 0.448 196 Q N 0.539 120.384 119.800 0.075 0.000 2.079 196 Q HA -0.089 4.252 4.340 0.002 0.000 0.200 196 Q C 2.263 178.305 176.000 0.069 0.000 0.974 196 Q CA 1.272 57.108 55.803 0.055 0.000 0.840 196 Q CB -0.305 28.453 28.738 0.033 0.000 0.898 196 Q HN 0.559 nan 8.270 nan 0.000 0.430 197 A N 0.078 122.973 122.820 0.125 0.000 1.883 197 A HA -0.240 4.082 4.320 0.002 0.000 0.217 197 A C 1.880 179.562 177.584 0.163 0.000 1.186 197 A CA 1.536 53.665 52.037 0.153 0.000 0.624 197 A CB -1.130 17.996 19.000 0.210 0.000 0.822 197 A HN 0.682 nan 8.150 nan 0.000 0.444 198 Y N 1.195 121.491 120.300 -0.006 0.000 2.097 198 Y HA -0.280 4.271 4.550 0.002 0.000 0.282 198 Y C 1.984 177.756 175.900 -0.214 0.000 1.152 198 Y CA 2.270 60.134 58.100 -0.394 0.000 1.136 198 Y CB -0.305 37.526 38.460 -1.049 0.000 0.975 198 Y HN 0.357 nan 8.280 nan 0.000 0.498 199 D N -0.065 120.304 120.400 -0.052 0.000 2.116 199 D HA -0.185 4.456 4.640 0.002 0.000 0.193 199 D C 2.259 178.473 176.300 -0.143 0.000 0.998 199 D CA 1.707 55.651 54.000 -0.093 0.000 0.836 199 D CB -0.324 40.483 40.800 0.012 0.000 0.951 199 D HN 0.417 nan 8.370 nan 0.000 0.449 200 R N -0.106 120.345 120.500 -0.082 0.000 2.115 200 R HA 0.049 4.390 4.340 0.002 0.000 0.226 200 R C 2.504 178.753 176.300 -0.084 0.000 1.100 200 R CA 0.444 56.512 56.100 -0.053 0.000 0.980 200 R CB -0.121 30.173 30.300 -0.010 0.000 0.875 200 R HN 0.261 nan 8.270 nan 0.000 0.445 201 I N 0.008 120.489 120.570 -0.148 0.000 2.202 201 I HA -0.234 3.937 4.170 0.002 0.000 0.242 201 I C 2.210 178.181 176.117 -0.244 0.000 1.091 201 I CA 1.039 62.221 61.300 -0.197 0.000 1.368 201 I CB -0.200 37.670 38.000 -0.216 0.000 1.058 201 I HN -0.057 nan 8.210 nan 0.000 0.410 202 V N 0.720 120.414 119.914 -0.367 0.000 2.407 202 V HA -0.279 3.842 4.120 0.002 0.000 0.248 202 V C 2.274 178.261 176.094 -0.179 0.000 1.055 202 V CA 1.806 63.900 62.300 -0.344 0.000 1.049 202 V CB -0.644 30.852 31.823 -0.544 0.000 0.662 202 V HN 0.430 nan 8.190 nan 0.000 0.455 203 E N -0.434 119.684 120.200 -0.136 0.000 2.267 203 E HA -0.237 4.115 4.350 0.002 0.000 0.197 203 E C 2.189 178.779 176.600 -0.016 0.000 0.998 203 E CA 0.830 57.193 56.400 -0.061 0.000 0.830 203 E CB -0.060 29.619 29.700 -0.035 0.000 0.751 203 E HN 0.577 nan 8.360 nan 0.000 0.491 204 Q N -0.881 118.919 119.800 0.000 0.000 2.436 204 Q HA -0.029 4.312 4.340 0.002 0.000 0.209 204 Q C 1.437 177.463 176.000 0.043 0.000 0.965 204 Q CA 1.019 56.872 55.803 0.084 0.000 0.910 204 Q CB 0.338 29.169 28.738 0.156 0.000 0.980 204 Q HN 0.424 nan 8.270 nan 0.000 0.491 205 G N -0.092 108.702 108.800 -0.011 0.000 2.143 205 G HA2 -0.114 3.847 3.960 0.002 0.000 0.248 205 G HA3 -0.114 3.847 3.960 0.002 0.000 0.248 205 G C 0.375 175.272 174.900 -0.005 0.000 0.991 205 G CA 0.516 45.608 45.100 -0.013 0.000 0.689 205 G HN 0.812 nan 8.290 nan 0.000 0.522 206 G N -1.210 107.580 108.800 -0.016 0.000 2.397 206 G HA2 0.496 4.457 3.960 0.002 0.000 0.453 206 G HA3 0.496 4.457 3.960 0.002 0.000 0.453 206 G C -0.414 174.475 174.900 -0.019 0.000 1.579 206 G CA -0.230 44.863 45.100 -0.012 0.000 0.906 206 G HN 0.742 nan 8.290 nan 0.000 0.675 207 M N 1.669 121.239 119.600 -0.049 0.000 2.255 207 M HA 0.535 5.016 4.480 0.002 0.000 0.336 207 M C 1.642 177.967 176.300 0.041 0.000 1.135 207 M CA -0.029 55.227 55.300 -0.074 0.000 1.145 207 M CB 0.790 33.296 32.600 -0.156 0.000 1.473 207 M HN 1.126 nan 8.290 nan 0.000 0.462 208 A N 1.530 124.383 122.820 0.056 0.000 1.929 208 A HA 0.393 4.714 4.320 0.002 0.000 0.216 208 A C 1.149 178.798 177.584 0.108 0.000 1.176 208 A CA 1.703 53.790 52.037 0.083 0.000 0.628 208 A CB -0.084 18.964 19.000 0.079 0.000 0.816 208 A HN 0.912 nan 8.150 nan 0.000 0.444 209 A N -1.935 120.984 122.820 0.166 0.000 4.208 209 A HA 0.702 5.024 4.320 0.002 0.000 0.243 209 A C -0.177 177.565 177.584 0.263 0.000 0.946 209 A CA 0.386 52.533 52.037 0.183 0.000 0.652 209 A CB 0.018 19.116 19.000 0.164 0.000 1.617 209 A HN 0.642 nan 8.150 nan 0.000 0.824 210 S N -1.265 114.522 115.700 0.144 0.000 2.513 210 S HA 0.810 5.281 4.470 0.002 0.000 0.299 210 S C -0.504 173.905 174.600 -0.318 0.000 1.087 210 S CA 0.414 58.583 58.200 -0.053 0.000 1.012 210 S CB 1.240 64.406 63.200 -0.056 0.000 1.044 210 S HN 2.321 nan 8.310 nan 0.000 0.485 211 A N 2.805 125.108 122.820 -0.862 0.000 2.483 211 A HA 0.705 5.026 4.320 0.002 0.000 0.294 211 A C -2.111 174.871 177.584 -1.004 0.000 1.077 211 A CA -0.698 50.863 52.037 -0.793 0.000 0.633 211 A CB 0.384 19.174 19.000 -0.350 0.000 1.318 211 A HN 1.118 nan 8.150 nan 0.000 0.455 212 F N 0.304 119.841 119.950 -0.688 0.000 2.520 212 F HA 0.839 5.367 4.527 0.002 0.000 0.322 212 F C -0.980 174.722 175.800 -0.164 0.000 1.103 212 F CA -0.862 56.839 58.000 -0.498 0.000 0.926 212 F CB 1.227 39.847 39.000 -0.632 0.000 1.154 212 F HN 0.468 nan 8.300 nan 0.000 0.453 213 I N 7.139 127.183 120.570 -0.878 0.000 2.498 213 I HA 0.405 4.577 4.170 0.002 0.000 0.290 213 I C -0.846 174.624 176.117 -1.078 0.000 1.032 213 I CA -0.736 60.208 61.300 -0.594 0.000 1.073 213 I CB 2.085 40.024 38.000 -0.101 0.000 1.251 213 I HN 0.643 nan 8.210 nan 0.000 0.426 214 M N 6.968 126.160 119.600 -0.679 0.000 2.364 214 M HA 0.662 5.143 4.480 0.002 0.000 0.334 214 M C -1.840 174.193 176.300 -0.445 0.000 1.107 214 M CA -0.593 54.399 55.300 -0.514 0.000 0.988 214 M CB 1.803 34.372 32.600 -0.053 0.000 1.673 214 M HN 0.334 nan 8.290 nan 0.000 0.441 215 V N 3.743 123.225 119.914 -0.720 0.000 2.588 215 V HA 0.920 5.041 4.120 0.002 0.000 0.304 215 V C 0.050 175.920 176.094 -0.374 0.000 1.042 215 V CA -0.582 61.404 62.300 -0.523 0.000 0.877 215 V CB 1.602 33.075 31.823 -0.583 0.000 0.996 215 V HN 1.014 nan 8.190 nan 0.000 0.425 216 G N 3.171 111.881 108.800 -0.150 0.000 2.690 216 G HA2 0.738 4.700 3.960 0.002 0.000 0.293 216 G HA3 0.738 4.700 3.960 0.002 0.000 0.293 216 G C -1.343 173.525 174.900 -0.054 0.000 1.399 216 G CA -0.601 44.434 45.100 -0.109 0.000 0.890 216 G HN 0.772 nan 8.290 nan 0.000 0.485 217 N N -1.679 116.914 118.700 -0.179 0.000 3.439 217 N HA 0.521 5.262 4.740 0.002 0.000 0.343 217 N C 1.404 176.609 175.510 -0.508 0.000 1.597 217 N CA 0.061 52.927 53.050 -0.307 0.000 0.733 217 N CB 0.306 38.771 38.487 -0.038 0.000 1.973 217 N HN 0.701 nan 8.380 nan 0.000 0.646 218 G N -1.504 107.177 108.800 -0.199 0.000 2.470 218 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 218 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 218 G C 1.018 175.972 174.900 0.090 0.000 1.121 218 G CA 1.410 46.495 45.100 -0.026 0.000 0.766 218 G HN 0.815 nan 8.290 nan 0.000 0.553 219 H N 0.285 119.350 119.070 -0.008 0.000 2.506 219 H HA 0.275 4.832 4.556 0.002 0.000 0.289 219 H C 0.719 176.059 175.328 0.020 0.000 1.009 219 H CA 0.867 56.926 56.048 0.018 0.000 1.303 219 H CB 0.475 30.238 29.762 0.001 0.000 1.453 219 H HN 0.493 nan 8.280 nan 0.000 0.526 220 E N -0.677 119.439 120.200 -0.140 0.000 2.423 220 E HA 0.630 4.981 4.350 0.002 0.000 0.280 220 E C -1.632 174.762 176.600 -0.343 0.000 1.030 220 E CA -1.146 55.097 56.400 -0.262 0.000 0.812 220 E CB 1.815 31.398 29.700 -0.195 0.000 1.313 220 E HN 0.174 nan 8.360 nan 0.000 0.456 221 A N 1.103 123.655 122.820 -0.447 0.000 2.572 221 A HA 0.791 5.113 4.320 0.002 0.000 0.295 221 A C -1.604 175.878 177.584 -0.170 0.000 1.072 221 A CA -0.808 50.923 52.037 -0.511 0.000 0.691 221 A CB 1.087 19.360 19.000 -1.211 0.000 1.291 221 A HN 0.759 nan 8.150 nan 0.000 0.404 222 F N -0.260 119.579 119.950 -0.187 0.000 2.599 222 F HA 0.878 5.407 4.527 0.002 0.000 0.311 222 F C 0.066 175.845 175.800 -0.035 0.000 1.076 222 F CA -0.615 57.327 58.000 -0.096 0.000 0.937 222 F CB 1.374 40.316 39.000 -0.098 0.000 1.282 222 F HN 0.859 nan 8.300 nan 0.000 0.460 223 G N 1.783 110.685 108.800 0.169 0.000 2.432 223 G HA2 0.657 4.618 3.960 0.002 0.000 0.331 223 G HA3 0.657 4.618 3.960 0.002 0.000 0.331 223 G C -2.397 172.663 174.900 0.267 0.000 1.170 223 G CA -0.995 44.154 45.100 0.082 0.000 0.943 223 G HN 0.767 nan 8.290 nan 0.000 0.483 224 L N 0.824 122.013 121.223 -0.058 0.000 2.406 224 L HA 0.419 4.760 4.340 0.002 0.000 0.270 224 L C -0.299 176.706 176.870 0.224 0.000 0.982 224 L CA -0.408 54.583 54.840 0.250 0.000 0.843 224 L CB 1.788 44.087 42.059 0.401 0.000 1.225 224 L HN 0.571 nan 8.230 nan 0.000 0.412 225 E N 4.981 125.398 120.200 0.361 0.000 2.146 225 E HA 0.539 4.890 4.350 0.002 0.000 0.282 225 E C -1.354 175.450 176.600 0.341 0.000 0.989 225 E CA -0.334 56.237 56.400 0.285 0.000 0.799 225 E CB 1.254 31.209 29.700 0.425 0.000 1.088 225 E HN 0.394 nan 8.360 nan 0.000 0.397 226 F N 0.090 120.140 119.950 0.167 0.000 2.626 226 F HA 0.712 5.240 4.527 0.002 0.000 0.311 226 F C -0.343 175.494 175.800 0.061 0.000 1.088 226 F CA -1.032 57.044 58.000 0.127 0.000 0.949 226 F CB 1.215 40.261 39.000 0.078 0.000 1.322 226 F HN 0.295 nan 8.300 nan 0.000 0.461 227 S N -0.561 115.332 115.700 0.322 0.000 2.720 227 S HA 0.642 5.113 4.470 0.002 0.000 0.287 227 S C -2.728 172.004 174.600 0.221 0.000 1.168 227 S CA -1.605 56.728 58.200 0.222 0.000 0.832 227 S CB 1.686 64.948 63.200 0.103 0.000 1.166 227 S HN 0.363 nan 8.310 nan 0.000 0.493 228 P HA 0.004 nan 4.420 nan 0.000 0.221 228 P C 0.861 178.219 177.300 0.097 0.000 1.145 228 P CA 1.604 64.771 63.100 0.112 0.000 0.795 228 P CB -0.212 31.542 31.700 0.090 0.000 0.775 229 T N -6.824 107.795 114.554 0.108 0.000 3.145 229 T HA 0.356 4.707 4.350 0.002 0.000 0.281 229 T C 0.222 174.997 174.700 0.125 0.000 1.003 229 T CA -0.359 61.800 62.100 0.097 0.000 0.901 229 T CB -0.116 68.801 68.868 0.082 0.000 1.112 229 T HN -0.076 nan 8.240 nan 0.000 0.535 230 S N 0.633 116.432 115.700 0.166 0.000 2.562 230 S HA 0.664 5.135 4.470 0.002 0.000 0.274 230 S C -1.830 172.930 174.600 0.267 0.000 1.160 230 S CA -0.781 57.554 58.200 0.226 0.000 0.933 230 S CB 0.855 64.260 63.200 0.341 0.000 1.100 230 S HN 0.406 nan 8.310 nan 0.000 0.468 231 I N 5.064 125.764 120.570 0.216 0.000 2.476 231 I HA 0.496 4.667 4.170 0.002 0.000 0.281 231 I C -0.379 175.850 176.117 0.187 0.000 1.040 231 I CA -0.660 60.776 61.300 0.227 0.000 1.094 231 I CB 1.389 39.456 38.000 0.112 0.000 1.219 231 I HN 0.348 nan 8.210 nan 0.000 0.450 232 R N 4.779 125.405 120.500 0.211 0.000 2.494 232 R HA 0.452 4.793 4.340 0.002 0.000 0.305 232 R C -0.581 175.826 176.300 0.178 0.000 0.959 232 R CA -0.884 55.271 56.100 0.092 0.000 0.864 232 R CB 2.590 32.784 30.300 -0.176 0.000 1.159 232 R HN 0.491 nan 8.270 nan 0.000 0.446 233 K N 2.258 122.747 120.400 0.148 0.000 2.227 233 K HA 0.129 4.450 4.320 0.002 0.000 0.280 233 K C -0.519 176.171 176.600 0.149 0.000 1.041 233 K CA -0.258 56.136 56.287 0.179 0.000 0.905 233 K CB 1.184 33.720 32.500 0.061 0.000 1.068 233 K HN 0.438 nan 8.250 nan 0.000 0.470 234 Q N 3.437 123.375 119.800 0.229 0.000 2.256 234 Q HA 0.297 4.638 4.340 0.002 0.000 0.254 234 Q C -0.669 175.428 176.000 0.161 0.000 0.916 234 Q CA -0.789 55.135 55.803 0.202 0.000 0.932 234 Q CB 1.349 30.267 28.738 0.300 0.000 1.207 234 Q HN 0.545 nan 8.270 nan 0.000 0.426 235 V N 1.056 121.029 119.914 0.098 0.000 3.103 235 V HA 0.551 4.672 4.120 0.002 0.000 0.318 235 V C -0.209 175.918 176.094 0.056 0.000 1.114 235 V CA -1.219 61.114 62.300 0.055 0.000 1.020 235 V CB 1.268 33.097 31.823 0.010 0.000 1.085 235 V HN 0.756 nan 8.190 nan 0.000 0.446 236 L N 2.755 123.994 121.223 0.026 0.000 2.490 236 L HA 0.236 4.577 4.340 0.002 0.000 0.274 236 L C 0.589 177.494 176.870 0.058 0.000 1.201 236 L CA -0.077 54.794 54.840 0.051 0.000 0.869 236 L CB 0.125 42.205 42.059 0.034 0.000 1.123 236 L HN 1.016 nan 8.230 nan 0.000 0.484 237 D N 2.442 122.889 120.400 0.079 0.000 2.414 237 D HA 0.107 4.748 4.640 0.002 0.000 0.259 237 D C 0.983 177.318 176.300 0.058 0.000 1.269 237 D CA -0.036 54.004 54.000 0.067 0.000 1.028 237 D CB 0.661 41.507 40.800 0.076 0.000 1.093 237 D HN 0.491 nan 8.370 nan 0.000 0.545 238 A N -0.425 122.425 122.820 0.050 0.000 2.125 238 A HA -0.192 4.129 4.320 0.002 0.000 0.219 238 A C 1.454 179.065 177.584 0.045 0.000 1.156 238 A CA 1.270 53.332 52.037 0.041 0.000 0.671 238 A CB -1.070 17.952 19.000 0.036 0.000 0.794 238 A HN 0.658 nan 8.150 nan 0.000 0.459 239 N N -1.109 117.625 118.700 0.057 0.000 2.268 239 N HA 0.340 5.081 4.740 0.002 0.000 0.204 239 N C 0.803 176.363 175.510 0.083 0.000 1.124 239 N CA 0.450 53.537 53.050 0.062 0.000 0.838 239 N CB 0.373 38.898 38.487 0.063 0.000 0.994 239 N HN 0.500 nan 8.380 nan 0.000 0.489 240 G N 1.160 110.013 108.800 0.089 0.000 2.198 240 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 240 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 240 G C -0.014 175.003 174.900 0.194 0.000 1.025 240 G CA 0.081 45.255 45.100 0.123 0.000 0.769 240 G HN 0.298 nan 8.290 nan 0.000 0.507 241 R N -1.112 119.491 120.500 0.172 0.000 2.732 241 R HA 0.830 5.171 4.340 0.002 0.000 0.278 241 R C -0.123 176.299 176.300 0.203 0.000 0.976 241 R CA -0.807 55.417 56.100 0.207 0.000 0.963 241 R CB 1.593 31.981 30.300 0.147 0.000 1.150 241 R HN 0.280 nan 8.270 nan 0.000 0.478 242 M N 2.113 121.863 119.600 0.251 0.000 2.271 242 M HA 0.387 4.868 4.480 0.002 0.000 0.285 242 M C -1.855 174.578 176.300 0.222 0.000 1.059 242 M CA -0.760 54.675 55.300 0.224 0.000 0.940 242 M CB 2.152 34.890 32.600 0.231 0.000 1.636 242 M HN 0.324 nan 8.290 nan 0.000 0.460 243 V N 4.002 124.017 119.914 0.168 0.000 2.656 243 V HA 0.630 4.751 4.120 0.002 0.000 0.307 243 V C -0.929 175.259 176.094 0.157 0.000 1.051 243 V CA -0.660 61.710 62.300 0.117 0.000 0.893 243 V CB 2.003 33.761 31.823 -0.109 0.000 0.999 243 V HN 0.799 nan 8.190 nan 0.000 0.426 244 H N 1.834 120.891 119.070 -0.022 0.000 2.894 244 H HA 0.606 5.163 4.556 0.002 0.000 0.367 244 H C -0.322 174.879 175.328 -0.212 0.000 1.144 244 H CA 0.402 56.274 56.048 -0.292 0.000 1.180 244 H CB 2.749 31.935 29.762 -0.960 0.000 1.758 244 H HN 0.855 nan 8.280 nan 0.000 0.541 245 T N 0.480 114.787 114.554 -0.412 0.000 1.744 245 T HA 0.199 4.550 4.350 0.002 0.000 0.186 245 T C 0.304 174.922 174.700 -0.137 0.000 0.723 245 T CA -0.473 61.528 62.100 -0.165 0.000 1.264 245 T CB 0.346 69.161 68.868 -0.088 0.000 3.334 245 T HN 0.540 nan 8.240 nan 0.000 0.421 246 N N 1.376 120.002 118.700 -0.125 0.000 2.351 246 N HA 0.249 4.990 4.740 0.002 0.000 0.254 246 N C -0.633 174.878 175.510 0.002 0.000 1.241 246 N CA -0.582 52.463 53.050 -0.008 0.000 0.883 246 N CB 0.301 38.861 38.487 0.122 0.000 1.202 246 N HN 0.661 nan 8.380 nan 0.000 0.512 247 H N -2.303 116.543 119.070 -0.373 0.000 2.980 247 H HA 0.390 4.947 4.556 0.002 0.000 0.367 247 H C -1.005 174.080 175.328 -0.406 0.000 1.206 247 H CA -0.899 54.886 56.048 -0.438 0.000 1.126 247 H CB 0.503 29.668 29.762 -0.995 0.000 1.838 247 H HN -0.153 nan 8.280 nan 0.000 0.552 248 C N 2.649 121.845 119.300 -0.173 0.000 2.651 248 C HA 0.105 4.566 4.460 0.002 0.000 0.410 248 C C 2.141 177.028 174.990 -0.170 0.000 1.372 248 C CA -0.235 58.741 59.018 -0.070 0.000 1.707 248 C CB -1.431 26.359 27.740 0.084 0.000 2.501 248 C HN 0.658 nan 8.230 nan 0.000 0.598 249 L N 3.208 124.296 121.223 -0.226 0.000 2.556 249 L HA 0.233 4.574 4.340 0.002 0.000 0.226 249 L C 0.469 177.317 176.870 -0.036 0.000 1.089 249 L CA 0.428 55.122 54.840 -0.243 0.000 0.864 249 L CB -0.302 41.515 42.059 -0.403 0.000 1.067 249 L HN 0.571 nan 8.230 nan 0.000 0.477 250 L N -0.186 121.066 121.223 0.049 0.000 2.344 250 L HA 0.341 4.683 4.340 0.002 0.000 0.272 250 L C 0.065 176.937 176.870 0.004 0.000 1.035 250 L CA -0.712 54.128 54.840 0.000 0.000 0.807 250 L CB 0.866 42.886 42.059 -0.065 0.000 1.237 250 L HN -0.111 nan 8.230 nan 0.000 0.442 251 Q N 2.363 122.139 119.800 -0.041 0.000 2.324 251 Q HA 0.144 4.485 4.340 0.002 0.000 0.257 251 Q C -0.703 175.246 176.000 -0.084 0.000 1.080 251 Q CA 0.442 56.246 55.803 0.001 0.000 0.907 251 Q CB -0.064 28.681 28.738 0.012 0.000 1.274 251 Q HN 0.295 nan 8.270 nan 0.000 0.434 252 H N 1.001 120.111 119.070 0.067 0.000 2.517 252 H HA 0.434 4.991 4.556 0.002 0.000 0.346 252 H C 0.338 175.703 175.328 0.063 0.000 1.222 252 H CA -0.351 55.740 56.048 0.071 0.000 1.314 252 H CB 0.986 30.794 29.762 0.078 0.000 1.609 252 H HN 0.774 nan 8.280 nan 0.000 0.571 253 G N 0.218 109.129 108.800 0.185 0.000 2.614 253 G HA2 -0.053 3.908 3.960 0.002 0.000 0.239 253 G HA3 -0.053 3.908 3.960 0.002 0.000 0.239 253 G C 0.781 175.748 174.900 0.112 0.000 1.240 253 G CA -0.389 44.783 45.100 0.119 0.000 0.842 253 G HN 0.581 nan 8.290 nan 0.000 0.584 254 K N 0.563 121.013 120.400 0.082 0.000 2.218 254 K HA -0.145 4.176 4.320 0.002 0.000 0.205 254 K C 1.813 178.453 176.600 0.066 0.000 1.046 254 K CA 1.759 58.088 56.287 0.070 0.000 0.933 254 K CB -0.013 32.519 32.500 0.054 0.000 0.728 254 K HN 0.503 nan 8.250 nan 0.000 0.454 255 N N 0.567 119.307 118.700 0.067 0.000 2.467 255 N HA -0.038 4.703 4.740 0.002 0.000 0.184 255 N C -0.392 175.155 175.510 0.061 0.000 1.106 255 N CA 0.335 53.420 53.050 0.059 0.000 0.892 255 N CB 0.281 38.801 38.487 0.054 0.000 0.969 255 N HN 0.060 nan 8.380 nan 0.000 0.454 256 E N 1.386 121.629 120.200 0.072 0.000 2.316 256 E HA 0.115 4.466 4.350 0.002 0.000 0.275 256 E C -0.138 176.490 176.600 0.047 0.000 1.029 256 E CA 0.284 56.718 56.400 0.056 0.000 0.871 256 E CB 0.763 30.493 29.700 0.050 0.000 1.022 256 E HN 0.034 nan 8.360 nan 0.000 0.418 257 K N 2.483 122.908 120.400 0.042 0.000 2.394 257 K HA 0.222 4.544 4.320 0.002 0.000 0.260 257 K C -0.280 176.353 176.600 0.055 0.000 0.967 257 K CA -0.487 55.830 56.287 0.050 0.000 0.855 257 K CB 1.823 34.353 32.500 0.050 0.000 1.101 257 K HN 0.469 nan 8.250 nan 0.000 0.433 258 E N 4.155 124.395 120.200 0.067 0.000 2.105 258 E HA 0.132 4.483 4.350 0.002 0.000 0.285 258 E C -0.658 176.006 176.600 0.108 0.000 1.055 258 E CA -0.394 56.064 56.400 0.098 0.000 0.843 258 E CB 0.438 30.210 29.700 0.120 0.000 1.067 258 E HN 0.386 nan 8.360 nan 0.000 0.398 259 L N 5.651 126.953 121.223 0.131 0.000 2.356 259 L HA 0.143 4.484 4.340 0.002 0.000 0.282 259 L C -0.457 176.431 176.870 0.030 0.000 1.132 259 L CA -0.434 54.461 54.840 0.092 0.000 0.923 259 L CB 0.137 42.264 42.059 0.113 0.000 1.278 259 L HN 0.647 nan 8.230 nan 0.000 0.436 260 D N 2.264 122.668 120.400 0.006 0.000 3.003 260 D HA -0.134 4.507 4.640 0.002 0.000 0.223 260 D C -1.988 174.232 176.300 -0.133 0.000 1.204 260 D CA 0.291 54.263 54.000 -0.046 0.000 0.828 260 D CB -0.462 40.304 40.800 -0.056 0.000 0.918 260 D HN 0.330 nan 8.370 nan 0.000 0.401 261 P HA 0.220 nan 4.420 nan 0.000 0.276 261 P C 0.593 177.913 177.300 0.034 0.000 1.252 261 P CA -0.749 62.314 63.100 -0.061 0.000 0.802 261 P CB 0.863 32.683 31.700 0.200 0.000 1.035 262 L N 2.638 123.874 121.223 0.023 0.000 2.499 262 L HA 0.037 4.378 4.340 0.002 0.000 0.273 262 L C -1.098 175.852 176.870 0.134 0.000 1.195 262 L CA -1.196 53.661 54.840 0.030 0.000 0.882 262 L CB -0.221 41.854 42.059 0.026 0.000 1.133 262 L HN 0.295 nan 8.230 nan 0.000 0.483 263 P HA -0.200 nan 4.420 nan 0.000 0.216 263 P C 0.910 178.248 177.300 0.063 0.000 1.150 263 P CA 1.324 64.402 63.100 -0.038 0.000 0.837 263 P CB 0.024 31.600 31.700 -0.207 0.000 0.786 264 D N -1.577 118.798 120.400 -0.041 0.000 2.351 264 D HA -0.118 4.523 4.640 0.002 0.000 0.216 264 D C 1.795 178.154 176.300 0.098 0.000 0.968 264 D CA 0.846 54.846 54.000 0.000 0.000 0.899 264 D CB -0.920 39.860 40.800 -0.034 0.000 0.907 264 D HN 0.015 nan 8.370 nan 0.000 0.514 265 S N -1.117 114.661 115.700 0.131 0.000 2.400 265 S HA -0.140 4.331 4.470 0.002 0.000 0.232 265 S C 1.472 176.084 174.600 0.020 0.000 1.025 265 S CA 0.926 59.167 58.200 0.069 0.000 0.993 265 S CB -0.477 62.721 63.200 -0.003 0.000 0.808 265 S HN 0.509 nan 8.310 nan 0.000 0.478 266 W N 1.446 122.640 121.300 -0.178 0.000 2.407 266 W HA -0.039 4.622 4.660 0.002 0.000 0.305 266 W C 2.034 178.554 176.519 0.002 0.000 1.196 266 W CA 0.829 58.080 57.345 -0.157 0.000 1.311 266 W CB -1.126 28.165 29.460 -0.282 0.000 1.135 266 W HN 0.389 nan 8.180 nan 0.000 0.514 267 N N 0.515 119.336 118.700 0.202 0.000 2.036 267 N HA -0.203 4.538 4.740 0.002 0.000 0.195 267 N C 1.673 177.239 175.510 0.093 0.000 1.037 267 N CA 1.953 55.067 53.050 0.108 0.000 0.855 267 N CB -0.884 37.638 38.487 0.058 0.000 1.033 267 N HN 0.065 nan 8.380 nan 0.000 0.423 268 R N -0.436 120.120 120.500 0.093 0.000 2.081 268 R HA -0.123 4.218 4.340 0.002 0.000 0.235 268 R C 2.203 178.532 176.300 0.048 0.000 1.131 268 R CA 1.192 57.328 56.100 0.061 0.000 0.960 268 R CB -0.501 29.836 30.300 0.062 0.000 0.856 268 R HN 0.507 nan 8.270 nan 0.000 0.436 269 H N 1.239 120.308 119.070 -0.003 0.000 2.293 269 H HA -0.130 4.427 4.556 0.002 0.000 0.300 269 H C 1.794 177.122 175.328 -0.000 0.000 1.082 269 H CA 1.894 57.921 56.048 -0.036 0.000 1.308 269 H CB 0.226 29.950 29.762 -0.063 0.000 1.375 269 H HN 0.270 nan 8.280 nan 0.000 0.495 270 Q N -0.145 119.707 119.800 0.087 0.000 2.096 270 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 270 Q C 2.585 178.593 176.000 0.013 0.000 0.982 270 Q CA 1.703 57.537 55.803 0.051 0.000 0.850 270 Q CB -0.030 28.772 28.738 0.107 0.000 0.901 270 Q HN 0.182 nan 8.270 nan 0.000 0.422 271 R N 0.510 121.017 120.500 0.011 0.000 2.081 271 R HA -0.140 4.202 4.340 0.002 0.000 0.235 271 R C 1.989 178.296 176.300 0.011 0.000 1.131 271 R CA 1.547 57.665 56.100 0.030 0.000 0.960 271 R CB -0.388 29.915 30.300 0.005 0.000 0.856 271 R HN 0.216 nan 8.270 nan 0.000 0.436 272 M N 0.959 120.496 119.600 -0.105 0.000 2.117 272 M HA -0.069 4.413 4.480 0.002 0.000 0.262 272 M C 1.527 177.717 176.300 -0.184 0.000 1.065 272 M CA 1.784 56.959 55.300 -0.208 0.000 1.114 272 M CB -0.288 32.158 32.600 -0.257 0.000 1.361 272 M HN 0.249 nan 8.290 nan 0.000 0.408 273 E N -1.116 118.977 120.200 -0.179 0.000 2.110 273 E HA -0.223 4.128 4.350 0.002 0.000 0.193 273 E C 1.921 178.513 176.600 -0.013 0.000 0.988 273 E CA 1.556 57.883 56.400 -0.121 0.000 0.804 273 E CB -0.496 29.109 29.700 -0.158 0.000 0.745 273 E HN 0.602 nan 8.360 nan 0.000 0.458 274 F N 1.616 121.509 119.950 -0.096 0.000 2.102 274 F HA -0.175 4.353 4.527 0.002 0.000 0.298 274 F C 2.000 177.769 175.800 -0.052 0.000 1.105 274 F CA 1.262 59.229 58.000 -0.055 0.000 1.239 274 F CB -0.242 38.730 39.000 -0.047 0.000 0.991 274 F HN -0.108 nan 8.300 nan 0.000 0.474 275 L N -0.046 121.085 121.223 -0.154 0.000 2.046 275 L HA -0.247 4.095 4.340 0.002 0.000 0.208 275 L C 2.532 179.265 176.870 -0.228 0.000 1.077 275 L CA 1.248 55.930 54.840 -0.264 0.000 0.747 275 L CB -0.841 41.089 42.059 -0.215 0.000 0.896 275 L HN 0.240 nan 8.230 nan 0.000 0.432 276 L N -0.621 120.487 121.223 -0.190 0.000 2.131 276 L HA -0.213 4.129 4.340 0.002 0.000 0.210 276 L C 2.113 179.062 176.870 0.132 0.000 1.092 276 L CA 0.824 55.642 54.840 -0.038 0.000 0.759 276 L CB -0.533 41.486 42.059 -0.066 0.000 0.903 276 L HN 0.274 nan 8.230 nan 0.000 0.435 277 D N 0.001 120.374 120.400 -0.045 0.000 2.144 277 D HA -0.120 4.521 4.640 0.002 0.000 0.199 277 D C 2.013 178.248 176.300 -0.108 0.000 0.984 277 D CA 1.448 55.404 54.000 -0.072 0.000 0.834 277 D CB 0.029 40.755 40.800 -0.124 0.000 0.955 277 D HN 0.323 nan 8.370 nan 0.000 0.465 278 G N -0.526 108.154 108.800 -0.199 0.000 2.796 278 G HA2 0.059 4.020 3.960 0.002 0.000 0.210 278 G HA3 0.059 4.020 3.960 0.002 0.000 0.210 278 G C 0.556 175.434 174.900 -0.036 0.000 1.146 278 G CA -0.357 44.632 45.100 -0.186 0.000 0.779 278 G HN 0.302 nan 8.290 nan 0.000 0.535 279 F N 1.424 121.281 119.950 -0.156 0.000 2.410 279 F HA 0.373 4.901 4.527 0.002 0.000 0.334 279 F C 1.114 176.883 175.800 -0.052 0.000 1.134 279 F CA -0.718 57.227 58.000 -0.092 0.000 1.227 279 F CB 1.120 40.075 39.000 -0.075 0.000 1.194 279 F HN 0.041 nan 8.300 nan 0.000 0.571 280 D N 0.463 120.608 120.400 -0.425 0.000 2.340 280 D HA 0.168 4.809 4.640 0.002 0.000 0.220 280 D C 1.534 177.472 176.300 -0.603 0.000 1.039 280 D CA 0.489 54.240 54.000 -0.413 0.000 0.866 280 D CB 0.204 40.897 40.800 -0.178 0.000 0.913 280 D HN 1.077 nan 8.370 nan 0.000 0.523 281 G N 0.095 108.145 108.800 -1.249 0.000 2.195 281 G HA2 -0.272 3.690 3.960 0.002 0.000 0.246 281 G HA3 -0.272 3.690 3.960 0.002 0.000 0.246 281 G C 0.522 175.295 174.900 -0.212 0.000 0.984 281 G CA 0.421 45.011 45.100 -0.849 0.000 0.633 281 G HN 0.784 nan 8.290 nan 0.000 0.525 282 T N -1.425 113.078 114.554 -0.085 0.000 2.899 282 T HA 0.519 4.870 4.350 0.002 0.000 0.295 282 T C 1.276 176.098 174.700 0.202 0.000 1.033 282 T CA 0.619 62.752 62.100 0.055 0.000 1.084 282 T CB 2.053 70.946 68.868 0.042 0.000 0.979 282 T HN 0.322 nan 8.240 nan 0.000 0.532 283 K N 0.465 120.949 120.400 0.140 0.000 2.103 283 K HA -0.189 4.132 4.320 0.002 0.000 0.207 283 K C 2.263 178.995 176.600 0.221 0.000 1.048 283 K CA 1.240 57.631 56.287 0.173 0.000 0.930 283 K CB -0.053 32.500 32.500 0.089 0.000 0.716 283 K HN 0.525 nan 8.250 nan 0.000 0.444 284 Q N -0.059 119.835 119.800 0.155 0.000 2.050 284 Q HA -0.098 4.244 4.340 0.002 0.000 0.202 284 Q C 2.089 178.183 176.000 0.155 0.000 0.980 284 Q CA 1.676 57.557 55.803 0.130 0.000 0.840 284 Q CB -0.406 28.381 28.738 0.082 0.000 0.898 284 Q HN 0.419 nan 8.270 nan 0.000 0.424 285 A N 0.048 122.990 122.820 0.202 0.000 1.902 285 A HA -0.168 4.154 4.320 0.002 0.000 0.217 285 A C 1.985 179.702 177.584 0.221 0.000 1.181 285 A CA 1.154 53.328 52.037 0.230 0.000 0.623 285 A CB -0.849 18.345 19.000 0.322 0.000 0.818 285 A HN 0.345 nan 8.150 nan 0.000 0.443 286 F N 1.050 121.105 119.950 0.176 0.000 2.126 286 F HA -0.156 4.372 4.527 0.002 0.000 0.299 286 F C 2.543 178.360 175.800 0.028 0.000 1.096 286 F CA 1.250 59.230 58.000 -0.033 0.000 1.255 286 F CB -0.415 38.651 39.000 0.111 0.000 0.997 286 F HN 0.254 nan 8.300 nan 0.000 0.479 287 A N -0.327 122.620 122.820 0.211 0.000 1.902 287 A HA -0.247 4.075 4.320 0.002 0.000 0.217 287 A C 2.110 179.743 177.584 0.082 0.000 1.181 287 A CA 1.819 53.970 52.037 0.189 0.000 0.623 287 A CB -0.854 18.236 19.000 0.151 0.000 0.818 287 A HN 0.591 nan 8.150 nan 0.000 0.443 288 Q N -0.388 119.411 119.800 -0.001 0.000 2.226 288 Q HA -0.043 4.298 4.340 0.002 0.000 0.204 288 Q C 1.928 177.828 176.000 -0.166 0.000 0.975 288 Q CA 1.065 56.841 55.803 -0.045 0.000 0.866 288 Q CB -0.335 28.392 28.738 -0.018 0.000 0.915 288 Q HN 0.700 nan 8.270 nan 0.000 0.440 289 L N -1.164 119.824 121.223 -0.391 0.000 2.127 289 L HA -0.190 4.151 4.340 0.002 0.000 0.211 289 L C 1.574 178.056 176.870 -0.647 0.000 1.089 289 L CA 1.218 55.672 54.840 -0.643 0.000 0.757 289 L CB -0.485 40.922 42.059 -1.087 0.000 0.899 289 L HN 0.422 nan 8.230 nan 0.000 0.434 290 W N -0.602 120.541 121.300 -0.261 0.000 2.937 290 W HA 0.081 4.742 4.660 0.002 0.000 0.245 290 W C 2.199 178.646 176.519 -0.120 0.000 1.306 290 W CA 0.326 57.548 57.345 -0.205 0.000 1.470 290 W CB -0.171 29.148 29.460 -0.234 0.000 1.132 290 W HN 0.027 nan 8.180 nan 0.000 0.675 291 A N -0.296 122.547 122.820 0.038 0.000 2.275 291 A HA 0.041 4.362 4.320 0.002 0.000 0.212 291 A C 0.129 177.719 177.584 0.009 0.000 1.201 291 A CA -0.072 51.986 52.037 0.034 0.000 0.843 291 A CB -0.530 18.484 19.000 0.023 0.000 0.873 291 A HN 0.100 nan 8.150 nan 0.000 0.492 292 D N 0.515 120.894 120.400 -0.034 0.000 2.493 292 D HA 0.082 4.723 4.640 0.002 0.000 0.240 292 D C 0.534 176.850 176.300 0.027 0.000 1.142 292 D CA 0.668 54.653 54.000 -0.026 0.000 0.872 292 D CB 0.443 41.197 40.800 -0.075 0.000 1.173 292 D HN 0.383 nan 8.370 nan 0.000 0.467 293 E N 2.169 122.398 120.200 0.049 0.000 2.734 293 E HA 0.058 4.409 4.350 0.002 0.000 0.211 293 E C -0.756 175.912 176.600 0.113 0.000 0.991 293 E CA -0.353 56.115 56.400 0.115 0.000 1.065 293 E CB 0.472 30.252 29.700 0.132 0.000 1.047 293 E HN 0.508 nan 8.360 nan 0.000 0.470 294 D N 1.117 121.556 120.400 0.065 0.000 2.425 294 D HA -0.029 4.612 4.640 0.002 0.000 0.247 294 D C 0.478 176.829 176.300 0.085 0.000 1.147 294 D CA 0.690 54.724 54.000 0.056 0.000 0.879 294 D CB 0.346 41.158 40.800 0.021 0.000 1.179 294 D HN -0.033 nan 8.370 nan 0.000 0.456 295 N N 2.143 120.904 118.700 0.101 0.000 2.776 295 N HA -0.288 4.453 4.740 0.002 0.000 0.250 295 N C -1.187 174.431 175.510 0.181 0.000 1.112 295 N CA 0.311 53.449 53.050 0.147 0.000 0.733 295 N CB -1.976 36.592 38.487 0.135 0.000 1.097 295 N HN 0.495 nan 8.380 nan 0.000 0.558 296 Y N 0.903 121.211 120.300 0.012 0.000 2.811 296 Y HA 0.124 4.676 4.550 0.002 0.000 0.334 296 Y C -1.046 174.753 175.900 -0.168 0.000 1.247 296 Y CA -0.211 57.846 58.100 -0.070 0.000 1.526 296 Y CB 0.750 39.171 38.460 -0.065 0.000 1.284 296 Y HN 0.168 nan 8.280 nan 0.000 0.586 297 P HA 0.035 nan 4.420 nan 0.000 0.261 297 P C -0.001 176.827 177.300 -0.786 0.000 1.268 297 P CA 0.531 62.828 63.100 -1.337 0.000 0.833 297 P CB -0.069 30.847 31.700 -1.307 0.000 1.231 298 F N 0.755 120.573 119.950 -0.221 0.000 2.725 298 F HA 0.087 4.615 4.527 0.002 0.000 0.303 298 F C 1.403 177.158 175.800 -0.076 0.000 1.167 298 F CA -0.279 57.645 58.000 -0.127 0.000 1.403 298 F CB -1.008 37.944 39.000 -0.081 0.000 1.077 298 F HN -0.131 nan 8.300 nan 0.000 0.537 299 S N -0.350 115.364 115.700 0.022 0.000 2.624 299 S HA 0.244 4.715 4.470 0.002 0.000 0.263 299 S C 1.536 176.160 174.600 0.040 0.000 1.287 299 S CA -0.704 57.527 58.200 0.052 0.000 0.990 299 S CB 0.953 64.194 63.200 0.068 0.000 0.950 299 S HN 0.213 nan 8.310 nan 0.000 0.561 300 I N -0.073 120.520 120.570 0.038 0.000 2.151 300 I HA -0.170 4.001 4.170 0.002 0.000 0.243 300 I C 1.686 177.843 176.117 0.066 0.000 1.080 300 I CA 1.189 62.515 61.300 0.043 0.000 1.339 300 I CB -0.247 37.745 38.000 -0.012 0.000 1.039 300 I HN 0.667 nan 8.210 nan 0.000 0.409 301 C N 3.751 123.087 119.300 0.059 0.000 2.305 301 C HA 0.213 4.674 4.460 0.002 0.000 0.378 301 C C 1.037 176.047 174.990 0.032 0.000 1.047 301 C CA -0.664 58.392 59.018 0.064 0.000 1.385 301 C CB -1.778 26.008 27.740 0.076 0.000 1.825 301 C HN 0.204 nan 8.230 nan 0.000 0.508 302 R N 3.430 123.929 120.500 -0.002 0.000 2.539 302 R HA 0.570 4.911 4.340 0.002 0.000 0.275 302 R C -0.110 176.132 176.300 -0.097 0.000 1.077 302 R CA 0.062 56.120 56.100 -0.072 0.000 1.097 302 R CB 0.754 31.017 30.300 -0.062 0.000 1.018 302 R HN 0.805 nan 8.270 nan 0.000 0.483 303 A N 3.380 126.057 122.820 -0.239 0.000 2.374 303 A HA 0.261 4.582 4.320 0.002 0.000 0.317 303 A C -1.582 175.875 177.584 -0.212 0.000 1.094 303 A CA -0.664 51.250 52.037 -0.205 0.000 0.765 303 A CB 0.914 19.722 19.000 -0.319 0.000 1.268 303 A HN 0.776 nan 8.150 nan 0.000 0.438 304 Y N 1.059 121.257 120.300 -0.170 0.000 2.425 304 Y HA 0.469 5.021 4.550 0.002 0.000 0.331 304 Y C 0.201 176.006 175.900 -0.157 0.000 1.157 304 Y CA 0.665 58.676 58.100 -0.147 0.000 1.372 304 Y CB 0.561 38.977 38.460 -0.074 0.000 1.253 304 Y HN 0.736 nan 8.280 nan 0.000 0.536 305 E N 5.268 124.881 120.200 -0.978 0.000 2.313 305 E HA 0.118 4.470 4.350 0.002 0.000 0.280 305 E C -1.594 174.516 176.600 -0.816 0.000 0.898 305 E CA -0.658 55.257 56.400 -0.809 0.000 0.803 305 E CB 0.928 30.333 29.700 -0.492 0.000 1.286 305 E HN 0.816 nan 8.360 nan 0.000 0.401 306 E N 2.437 122.193 120.200 -0.739 0.000 2.417 306 E HA 0.181 4.532 4.350 0.002 0.000 0.261 306 E C 0.775 177.262 176.600 -0.189 0.000 1.000 306 E CA 1.439 57.625 56.400 -0.357 0.000 0.919 306 E CB 0.331 29.971 29.700 -0.101 0.000 0.955 306 E HN 0.826 nan 8.360 nan 0.000 0.455 307 G N 4.134 112.866 108.800 -0.113 0.000 2.176 307 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 307 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 307 G C 0.777 175.652 174.900 -0.041 0.000 0.979 307 G CA 0.537 45.604 45.100 -0.054 0.000 0.641 307 G HN 0.549 nan 8.290 nan 0.000 0.530 308 K N -0.733 119.608 120.400 -0.098 0.000 2.537 308 K HA 0.334 4.655 4.320 0.002 0.000 0.216 308 K C 0.633 177.225 176.600 -0.013 0.000 1.349 308 K CA 0.729 56.998 56.287 -0.032 0.000 0.841 308 K CB 0.169 32.549 32.500 -0.201 0.000 1.659 308 K HN 0.332 nan 8.250 nan 0.000 0.435 309 S N 0.938 116.481 115.700 -0.261 0.000 2.478 309 S HA 0.380 4.851 4.470 0.002 0.000 0.312 309 S C 0.389 174.898 174.600 -0.150 0.000 1.094 309 S CA -0.509 57.572 58.200 -0.199 0.000 1.081 309 S CB 2.012 64.976 63.200 -0.393 0.000 1.007 309 S HN 0.225 nan 8.310 nan 0.000 0.475 310 R N 3.057 123.540 120.500 -0.028 0.000 2.173 310 R HA 0.258 4.600 4.340 0.002 0.000 0.208 310 R C 1.017 177.340 176.300 0.038 0.000 1.035 310 R CA 0.791 56.935 56.100 0.073 0.000 1.004 310 R CB -0.063 30.259 30.300 0.037 0.000 0.917 310 R HN 0.684 nan 8.270 nan 0.000 0.462 311 G N -1.068 107.661 108.800 -0.117 0.000 2.735 311 G HA2 0.706 4.668 3.960 0.002 0.000 0.301 311 G HA3 0.706 4.668 3.960 0.002 0.000 0.301 311 G C -1.590 173.272 174.900 -0.064 0.000 1.279 311 G CA -0.289 44.700 45.100 -0.185 0.000 1.019 311 G HN 0.267 nan 8.290 nan 0.000 0.497 312 A N -1.063 121.716 122.820 -0.068 0.000 2.566 312 A HA 0.775 5.096 4.320 0.002 0.000 0.292 312 A C -0.153 177.411 177.584 -0.034 0.000 1.112 312 A CA -0.538 51.482 52.037 -0.029 0.000 0.707 312 A CB 1.003 20.020 19.000 0.030 0.000 1.302 312 A HN 0.719 nan 8.150 nan 0.000 0.409 313 T N 2.045 116.593 114.554 -0.010 0.000 2.817 313 T HA 0.311 4.663 4.350 0.002 0.000 0.295 313 T C 1.094 175.838 174.700 0.073 0.000 0.958 313 T CA 0.346 62.452 62.100 0.009 0.000 1.157 313 T CB -0.232 68.645 68.868 0.016 0.000 0.898 313 T HN 0.435 nan 8.240 nan 0.000 0.536 314 L N 2.985 124.298 121.223 0.149 0.000 2.470 314 L HA 0.406 4.748 4.340 0.002 0.000 0.219 314 L C 0.271 177.383 176.870 0.403 0.000 1.071 314 L CA 0.149 55.161 54.840 0.287 0.000 0.850 314 L CB 0.129 42.452 42.059 0.439 0.000 1.040 314 L HN 0.683 nan 8.230 nan 0.000 0.475 315 F N -1.824 118.236 119.950 0.184 0.000 2.719 315 F HA 0.457 4.985 4.527 0.002 0.000 0.309 315 F C -1.508 174.285 175.800 -0.011 0.000 1.138 315 F CA -1.129 56.908 58.000 0.061 0.000 0.943 315 F CB 1.216 40.233 39.000 0.027 0.000 1.304 315 F HN -0.222 nan 8.300 nan 0.000 0.445 316 N N 2.804 121.441 118.700 -0.106 0.000 2.269 316 N HA 0.647 5.388 4.740 0.002 0.000 0.304 316 N C -2.085 173.255 175.510 -0.283 0.000 1.072 316 N CA -0.484 52.350 53.050 -0.359 0.000 0.802 316 N CB 2.652 40.965 38.487 -0.290 0.000 1.348 316 N HN 0.931 nan 8.380 nan 0.000 0.484 317 I N 3.272 123.544 120.570 -0.496 0.000 2.647 317 I HA 0.515 4.686 4.170 0.002 0.000 0.295 317 I C -1.307 174.381 176.117 -0.715 0.000 1.078 317 I CA -0.845 60.146 61.300 -0.516 0.000 1.048 317 I CB 1.888 39.641 38.000 -0.413 0.000 1.239 317 I HN 0.511 nan 8.210 nan 0.000 0.421 318 I N 7.018 127.202 120.570 -0.643 0.000 2.478 318 I HA 0.288 4.460 4.170 0.002 0.000 0.287 318 I C -1.454 174.328 176.117 -0.558 0.000 1.042 318 I CA -0.553 60.489 61.300 -0.429 0.000 1.067 318 I CB 1.667 39.608 38.000 -0.098 0.000 1.233 318 I HN 0.389 nan 8.210 nan 0.000 0.431 319 Y N 3.760 123.916 120.300 -0.238 0.000 2.367 319 Y HA 0.255 4.806 4.550 0.002 0.000 0.342 319 Y C 0.282 175.929 175.900 -0.422 0.000 0.979 319 Y CA -0.951 56.901 58.100 -0.412 0.000 1.161 319 Y CB 0.518 38.672 38.460 -0.510 0.000 1.155 319 Y HN 0.398 nan 8.280 nan 0.000 0.503 320 D N 2.830 123.147 120.400 -0.138 0.000 2.468 320 D HA 0.060 4.701 4.640 0.002 0.000 0.218 320 D C 0.882 177.179 176.300 -0.004 0.000 1.155 320 D CA 0.089 54.040 54.000 -0.083 0.000 0.924 320 D CB 0.125 40.915 40.800 -0.016 0.000 1.029 320 D HN 0.623 nan 8.370 nan 0.000 0.515 321 H N 2.638 121.765 119.070 0.096 0.000 2.387 321 H HA -0.118 4.439 4.556 0.002 0.000 0.299 321 H C 1.778 177.172 175.328 0.109 0.000 1.090 321 H CA 1.492 57.617 56.048 0.128 0.000 1.332 321 H CB -0.041 29.779 29.762 0.097 0.000 1.386 321 H HN 0.564 nan 8.280 nan 0.000 0.516 322 A N 1.296 124.222 122.820 0.176 0.000 1.917 322 A HA -0.206 4.115 4.320 0.002 0.000 0.219 322 A C 2.329 179.984 177.584 0.117 0.000 1.182 322 A CA 1.764 53.873 52.037 0.120 0.000 0.633 322 A CB -0.293 18.752 19.000 0.075 0.000 0.819 322 A HN 0.358 nan 8.150 nan 0.000 0.448 323 R N -2.454 118.119 120.500 0.123 0.000 2.362 323 R HA 0.233 4.575 4.340 0.002 0.000 0.227 323 R C 0.281 176.687 176.300 0.178 0.000 0.905 323 R CA 0.144 56.317 56.100 0.122 0.000 1.067 323 R CB 0.227 30.583 30.300 0.093 0.000 1.078 323 R HN 0.478 nan 8.270 nan 0.000 0.516 324 R N 2.081 122.725 120.500 0.240 0.000 3.188 324 R HA -0.205 4.136 4.340 0.002 0.000 0.247 324 R C -1.185 175.426 176.300 0.520 0.000 0.918 324 R CA 0.766 57.094 56.100 0.380 0.000 0.629 324 R CB -1.136 29.327 30.300 0.271 0.000 1.087 324 R HN 0.343 nan 8.270 nan 0.000 0.462 325 E N -0.053 120.410 120.200 0.438 0.000 2.275 325 E HA 0.624 4.976 4.350 0.002 0.000 0.270 325 E C -1.483 175.134 176.600 0.028 0.000 0.882 325 E CA -0.336 56.236 56.400 0.287 0.000 0.758 325 E CB 1.789 31.568 29.700 0.131 0.000 1.195 325 E HN 0.398 nan 8.360 nan 0.000 0.419 326 A N 2.879 125.576 122.820 -0.205 0.000 2.318 326 A HA 0.622 4.943 4.320 0.002 0.000 0.324 326 A C -0.638 176.747 177.584 -0.331 0.000 1.170 326 A CA -0.525 51.214 52.037 -0.495 0.000 0.810 326 A CB 1.650 20.074 19.000 -0.961 0.000 1.198 326 A HN 0.507 nan 8.150 nan 0.000 0.484 327 T N 1.959 116.303 114.554 -0.350 0.000 2.779 327 T HA 0.530 4.882 4.350 0.002 0.000 0.280 327 T C -0.449 173.988 174.700 -0.439 0.000 0.987 327 T CA -0.274 61.631 62.100 -0.324 0.000 0.966 327 T CB 1.109 69.854 68.868 -0.204 0.000 0.933 327 T HN 0.434 nan 8.240 nan 0.000 0.442 328 V N 4.536 124.070 119.914 -0.633 0.000 2.495 328 V HA 0.535 4.656 4.120 0.002 0.000 0.298 328 V C 0.035 175.780 176.094 -0.583 0.000 1.031 328 V CA -0.956 60.931 62.300 -0.688 0.000 0.871 328 V CB 1.717 32.864 31.823 -1.127 0.000 0.988 328 V HN 0.724 nan 8.190 nan 0.000 0.432 329 R N 3.380 123.711 120.500 -0.282 0.000 2.393 329 R HA 0.561 4.902 4.340 0.002 0.000 0.315 329 R C -1.140 175.154 176.300 -0.010 0.000 0.952 329 R CA -0.832 55.182 56.100 -0.143 0.000 0.842 329 R CB 1.953 32.201 30.300 -0.088 0.000 1.163 329 R HN 0.540 nan 8.270 nan 0.000 0.450 330 L N 2.728 123.970 121.223 0.031 0.000 2.326 330 L HA 0.543 4.884 4.340 0.002 0.000 0.278 330 L C 0.687 177.621 176.870 0.107 0.000 1.092 330 L CA 1.297 56.206 54.840 0.115 0.000 0.810 330 L CB 1.127 43.257 42.059 0.118 0.000 1.153 330 L HN 0.868 nan 8.230 nan 0.000 0.439 331 G N 4.498 113.384 108.800 0.144 0.000 2.568 331 G HA2 -0.188 3.773 3.960 0.002 0.000 0.222 331 G HA3 -0.188 3.773 3.960 0.002 0.000 0.222 331 G C -0.514 174.440 174.900 0.091 0.000 1.321 331 G CA -0.362 44.804 45.100 0.110 0.000 0.893 331 G HN 0.784 nan 8.290 nan 0.000 0.569 332 R N 1.043 121.586 120.500 0.072 0.000 2.298 332 R HA 0.349 4.690 4.340 0.002 0.000 0.310 332 R C -1.703 174.628 176.300 0.053 0.000 1.068 332 R CA -1.148 54.989 56.100 0.063 0.000 0.957 332 R CB 1.184 31.525 30.300 0.069 0.000 1.003 332 R HN 0.226 nan 8.270 nan 0.000 0.454 333 P HA -0.152 nan 4.420 nan 0.000 0.223 333 P C 1.008 178.333 177.300 0.042 0.000 1.144 333 P CA 1.213 64.339 63.100 0.043 0.000 0.783 333 P CB 0.182 31.922 31.700 0.067 0.000 0.771 334 T N -4.878 109.704 114.554 0.047 0.000 2.915 334 T HA -0.074 4.277 4.350 0.002 0.000 0.269 334 T C 0.962 175.680 174.700 0.031 0.000 1.071 334 T CA 0.972 63.095 62.100 0.037 0.000 1.132 334 T CB -0.509 68.385 68.868 0.043 0.000 0.878 334 T HN 0.011 nan 8.240 nan 0.000 0.479 335 N N 1.419 120.140 118.700 0.036 0.000 2.785 335 N HA 0.326 5.068 4.740 0.002 0.000 0.224 335 N C -3.399 172.132 175.510 0.036 0.000 1.448 335 N CA -1.421 51.648 53.050 0.032 0.000 0.748 335 N CB 0.997 39.503 38.487 0.032 0.000 1.385 335 N HN 0.057 nan 8.380 nan 0.000 0.538 336 P HA 0.228 nan 4.420 nan 0.000 0.271 336 P C 0.258 177.581 177.300 0.039 0.000 1.218 336 P CA -0.176 62.945 63.100 0.035 0.000 0.780 336 P CB 1.003 32.715 31.700 0.019 0.000 0.901 337 D N 0.861 121.290 120.400 0.049 0.000 2.117 337 D HA -0.101 4.541 4.640 0.002 0.000 0.197 337 D C 0.684 177.015 176.300 0.052 0.000 0.987 337 D CA 1.584 55.613 54.000 0.049 0.000 0.829 337 D CB 0.254 41.088 40.800 0.057 0.000 0.961 337 D HN 0.682 nan 8.370 nan 0.000 0.460 338 E N -1.540 118.699 120.200 0.065 0.000 2.437 338 E HA 0.493 4.844 4.350 0.002 0.000 0.280 338 E C -1.213 175.428 176.600 0.068 0.000 1.044 338 E CA -0.872 55.576 56.400 0.081 0.000 0.826 338 E CB 1.973 31.745 29.700 0.119 0.000 1.358 338 E HN -0.083 nan 8.360 nan 0.000 0.459 339 M N 2.055 121.698 119.600 0.071 0.000 2.446 339 M HA 0.690 5.171 4.480 0.002 0.000 0.294 339 M C -2.019 174.333 176.300 0.086 0.000 1.158 339 M CA -0.634 54.650 55.300 -0.027 0.000 0.899 339 M CB 1.745 34.318 32.600 -0.044 0.000 1.687 339 M HN 0.700 nan 8.290 nan 0.000 0.455 340 F N 2.163 122.077 119.950 -0.060 0.000 2.741 340 F HA 0.804 5.332 4.527 0.002 0.000 0.313 340 F C -1.690 174.057 175.800 -0.088 0.000 1.153 340 F CA -1.178 56.779 58.000 -0.072 0.000 0.931 340 F CB 0.552 39.499 39.000 -0.090 0.000 1.335 340 F HN 0.420 nan 8.300 nan 0.000 0.460 341 V N 0.073 120.070 119.914 0.139 0.000 2.815 341 V HA 0.776 4.897 4.120 0.002 0.000 0.314 341 V C -0.819 175.343 176.094 0.113 0.000 1.064 341 V CA -1.058 61.262 62.300 0.032 0.000 0.952 341 V CB 1.898 33.721 31.823 0.001 0.000 1.020 341 V HN 0.938 nan 8.190 nan 0.000 0.439 342 M N 5.184 124.813 119.600 0.049 0.000 2.321 342 M HA 0.751 5.232 4.480 0.002 0.000 0.315 342 M C -0.460 175.887 176.300 0.079 0.000 1.052 342 M CA -0.624 54.703 55.300 0.044 0.000 0.936 342 M CB 2.385 35.043 32.600 0.096 0.000 1.639 342 M HN 0.972 nan 8.290 nan 0.000 0.433 343 R N 1.393 121.836 120.500 -0.095 0.000 2.752 343 R HA 0.683 5.024 4.340 0.002 0.000 0.271 343 R C -2.010 174.064 176.300 -0.377 0.000 1.026 343 R CA -0.798 55.218 56.100 -0.140 0.000 0.901 343 R CB 1.372 31.703 30.300 0.051 0.000 1.243 343 R HN 0.432 nan 8.270 nan 0.000 0.463 344 F N 1.281 121.234 119.950 0.004 0.000 2.421 344 F HA 0.266 4.794 4.527 0.002 0.000 0.337 344 F C 0.620 176.418 175.800 -0.003 0.000 1.105 344 F CA -0.262 57.721 58.000 -0.030 0.000 1.049 344 F CB 1.228 40.167 39.000 -0.102 0.000 1.139 344 F HN 0.620 nan 8.300 nan 0.000 0.479 345 D N 0.778 121.275 120.400 0.162 0.000 2.529 345 D HA 0.165 4.806 4.640 0.002 0.000 0.273 345 D C 0.534 176.891 176.300 0.095 0.000 1.197 345 D CA -0.507 53.554 54.000 0.102 0.000 1.070 345 D CB 0.470 41.309 40.800 0.066 0.000 1.134 345 D HN 0.612 nan 8.370 nan 0.000 0.590 346 E N -0.985 119.253 120.200 0.063 0.000 2.204 346 E HA -0.127 4.224 4.350 0.002 0.000 0.194 346 E C 1.507 178.133 176.600 0.042 0.000 0.989 346 E CA 0.727 57.154 56.400 0.046 0.000 0.824 346 E CB 0.170 29.890 29.700 0.034 0.000 0.756 346 E HN 0.410 nan 8.360 nan 0.000 0.477 347 E N 0.990 121.219 120.200 0.048 0.000 2.106 347 E HA -0.156 4.195 4.350 0.002 0.000 0.192 347 E C 1.559 178.192 176.600 0.056 0.000 0.984 347 E CA 0.753 57.181 56.400 0.045 0.000 0.806 347 E CB -0.129 29.597 29.700 0.044 0.000 0.750 347 E HN 0.288 nan 8.360 nan 0.000 0.458 348 D N 1.052 121.504 120.400 0.087 0.000 2.123 348 D HA -0.153 4.488 4.640 0.002 0.000 0.196 348 D C 1.771 178.093 176.300 0.037 0.000 0.992 348 D CA 0.968 55.035 54.000 0.111 0.000 0.833 348 D CB -0.086 40.867 40.800 0.255 0.000 0.954 348 D HN 0.364 nan 8.370 nan 0.000 0.455 349 E N 0.264 120.478 120.200 0.023 0.000 2.107 349 E HA -0.064 4.287 4.350 0.002 0.000 0.191 349 E C 2.208 178.800 176.600 -0.013 0.000 0.982 349 E CA 0.168 56.555 56.400 -0.021 0.000 0.809 349 E CB 0.105 29.797 29.700 -0.013 0.000 0.756 349 E HN 0.114 nan 8.360 nan 0.000 0.459 350 R N 0.609 121.113 120.500 0.005 0.000 2.091 350 R HA -0.156 4.185 4.340 0.002 0.000 0.238 350 R C 2.580 178.882 176.300 0.003 0.000 1.136 350 R CA 1.568 57.671 56.100 0.005 0.000 0.959 350 R CB -0.266 30.042 30.300 0.013 0.000 0.856 350 R HN 0.023 nan 8.270 nan 0.000 0.437 351 S N -0.243 115.463 115.700 0.010 0.000 2.359 351 S HA -0.166 4.305 4.470 0.002 0.000 0.224 351 S C 1.975 176.572 174.600 -0.005 0.000 1.035 351 S CA 1.393 59.599 58.200 0.010 0.000 1.018 351 S CB -0.228 62.988 63.200 0.025 0.000 0.876 351 S HN 0.506 nan 8.310 nan 0.000 0.448 352 A N 0.794 123.600 122.820 -0.023 0.000 1.972 352 A HA 0.089 4.410 4.320 0.002 0.000 0.219 352 A C 2.087 179.650 177.584 -0.035 0.000 1.169 352 A CA 1.309 53.319 52.037 -0.044 0.000 0.635 352 A CB -0.595 18.352 19.000 -0.088 0.000 0.810 352 A HN 0.594 nan 8.150 nan 0.000 0.446 353 L N -1.390 119.817 121.223 -0.027 0.000 2.509 353 L HA 0.040 4.382 4.340 0.002 0.000 0.222 353 L C 0.859 177.722 176.870 -0.013 0.000 1.123 353 L CA 0.388 55.215 54.840 -0.021 0.000 0.856 353 L CB -0.300 41.748 42.059 -0.018 0.000 0.985 353 L HN 0.521 nan 8.230 nan 0.000 0.456 354 N N 0.185 118.880 118.700 -0.008 0.000 2.738 354 N HA -0.185 4.556 4.740 0.002 0.000 0.249 354 N C -0.391 175.118 175.510 -0.001 0.000 1.047 354 N CA 0.707 53.756 53.050 -0.002 0.000 0.707 354 N CB -0.622 37.864 38.487 -0.003 0.000 0.937 354 N HN 0.429 nan 8.380 nan 0.000 0.545 355 A N 0.000 122.820 122.820 -0.001 0.000 2.254 355 A HA 0.000 4.321 4.320 0.002 0.000 0.244 355 A CA 0.000 52.037 52.037 0.000 0.000 0.836 355 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 355 A HN 0.000 nan 8.150 nan 0.000 0.486