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 2v7t_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE GREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.105 56.100 0.009 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 9 P HA 0.275 nan 4.420 nan 0.000 0.271 9 P C -0.859 176.428 177.300 -0.022 0.000 1.218 9 P CA 0.349 63.435 63.100 -0.024 0.000 0.780 9 P CB 0.739 32.415 31.700 -0.039 0.000 0.901 10 I N 2.405 122.951 120.570 -0.040 0.000 2.498 10 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 10 I C -0.240 175.792 176.117 -0.142 0.000 1.032 10 I CA -0.727 60.550 61.300 -0.038 0.000 1.073 10 I CB 1.747 39.783 38.000 0.060 0.000 1.251 10 I HN 0.140 nan 8.210 nan 0.000 0.426 11 I N 5.247 125.729 120.570 -0.146 0.000 2.362 11 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 11 I C 0.062 176.096 176.117 -0.138 0.000 0.994 11 I CA -0.491 60.690 61.300 -0.199 0.000 1.158 11 I CB 1.802 39.678 38.000 -0.207 0.000 1.315 11 I HN 0.586 nan 8.210 nan 0.000 0.451 12 A N 6.897 129.576 122.820 -0.235 0.000 2.249 12 A HA 0.613 4.933 4.320 -0.000 0.000 0.314 12 A C -1.076 176.596 177.584 0.147 0.000 1.290 12 A CA -0.266 51.717 52.037 -0.089 0.000 0.893 12 A CB 0.407 19.169 19.000 -0.396 0.000 1.165 12 A HN 0.518 nan 8.150 nan 0.000 0.530 13 F N 4.483 124.456 119.950 0.038 0.000 2.402 13 F HA 0.623 5.150 4.527 -0.000 0.000 0.355 13 F C -0.493 175.349 175.800 0.070 0.000 1.123 13 F CA -1.695 56.367 58.000 0.103 0.000 1.021 13 F CB 1.683 40.781 39.000 0.163 0.000 1.160 13 F HN 0.474 nan 8.300 nan 0.000 0.451 14 M N 6.815 126.449 119.600 0.056 0.000 2.190 14 M HA 0.440 4.920 4.480 -0.000 0.000 0.312 14 M C -1.230 174.983 176.300 -0.145 0.000 0.990 14 M CA 0.010 55.209 55.300 -0.167 0.000 0.927 14 M CB 1.175 33.797 32.600 0.037 0.000 1.571 14 M HN 0.754 nan 8.290 nan 0.000 0.427 15 S N 2.796 118.357 115.700 -0.231 0.000 2.732 15 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 15 S C -0.342 174.270 174.600 0.021 0.000 1.159 15 S CA -0.552 57.626 58.200 -0.036 0.000 0.847 15 S CB 1.769 64.905 63.200 -0.106 0.000 1.169 15 S HN 0.667 nan 8.310 nan 0.000 0.501 16 D N 0.062 120.488 120.400 0.044 0.000 2.427 16 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 16 D C 1.097 177.377 176.300 -0.033 0.000 1.157 16 D CA -0.265 53.727 54.000 -0.014 0.000 0.828 16 D CB -0.467 40.298 40.800 -0.060 0.000 0.974 16 D HN 0.470 nan 8.370 nan 0.000 0.498 17 L N 0.065 121.289 121.223 0.001 0.000 2.313 17 L HA 0.208 4.548 4.340 -0.000 0.000 0.214 17 L C 1.473 178.311 176.870 -0.054 0.000 1.119 17 L CA 0.606 55.426 54.840 -0.034 0.000 0.809 17 L CB -0.661 41.393 42.059 -0.009 0.000 0.933 17 L HN 0.347 nan 8.230 nan 0.000 0.449 18 G N 0.478 109.261 108.800 -0.028 0.000 2.796 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 18 G C 0.281 175.157 174.900 -0.039 0.000 1.381 18 G CA -0.069 45.012 45.100 -0.031 0.000 0.867 18 G HN 0.256 nan 8.290 nan 0.000 0.552 19 T N -4.331 110.202 114.554 -0.034 0.000 3.393 19 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 19 T C 1.326 176.008 174.700 -0.030 0.000 1.004 19 T CA 1.116 63.196 62.100 -0.034 0.000 0.956 19 T CB 0.096 68.956 68.868 -0.013 0.000 1.182 19 T HN 1.694 nan 8.240 nan 0.000 0.497 20 T N -1.231 113.303 114.554 -0.034 0.000 3.069 20 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 20 T C 0.276 174.964 174.700 -0.020 0.000 1.053 20 T CA 0.162 62.245 62.100 -0.029 0.000 0.964 20 T CB 0.025 68.871 68.868 -0.037 0.000 1.005 20 T HN 0.615 nan 8.240 nan 0.000 0.532 21 D N 0.527 120.917 120.400 -0.016 0.000 2.798 21 D HA 0.144 4.784 4.640 -0.000 0.000 0.308 21 D C -0.372 175.936 176.300 0.014 0.000 1.187 21 D CA -0.545 53.455 54.000 -0.000 0.000 1.033 21 D CB 0.321 41.121 40.800 0.000 0.000 1.445 21 D HN 0.030 nan 8.370 nan 0.000 0.550 22 D N -0.640 119.781 120.400 0.035 0.000 2.336 22 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 22 D C 0.833 177.194 176.300 0.102 0.000 1.061 22 D CA -0.011 54.022 54.000 0.056 0.000 0.875 22 D CB -0.060 40.774 40.800 0.055 0.000 0.904 22 D HN 0.185 nan 8.370 nan 0.000 0.525 23 S N 0.233 116.005 115.700 0.120 0.000 2.359 23 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 23 S C 2.187 176.965 174.600 0.296 0.000 1.039 23 S CA 1.059 59.418 58.200 0.264 0.000 1.042 23 S CB -0.349 62.938 63.200 0.144 0.000 0.915 23 S HN 0.231 nan 8.310 nan 0.000 0.439 24 V N 1.988 121.983 119.914 0.135 0.000 2.343 24 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 24 V C 2.640 178.825 176.094 0.152 0.000 1.051 24 V CA 1.576 63.945 62.300 0.115 0.000 1.036 24 V CB -1.235 30.441 31.823 -0.246 0.000 0.654 24 V HN 0.550 nan 8.190 nan 0.000 0.451 25 A N -0.706 122.172 122.820 0.097 0.000 1.940 25 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 25 A C 2.164 179.796 177.584 0.080 0.000 1.176 25 A CA 2.045 54.136 52.037 0.091 0.000 0.631 25 A CB -0.443 18.597 19.000 0.066 0.000 0.814 25 A HN 0.658 nan 8.150 nan 0.000 0.446 26 Q N -0.986 118.862 119.800 0.080 0.000 2.079 26 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 26 Q C 2.358 178.329 176.000 -0.048 0.000 0.974 26 Q CA 1.637 57.451 55.803 0.019 0.000 0.840 26 Q CB -0.486 28.262 28.738 0.017 0.000 0.898 26 Q HN 0.778 nan 8.270 nan 0.000 0.430 27 C N 1.127 120.409 119.300 -0.029 0.000 2.413 27 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 27 C C 2.437 177.331 174.990 -0.160 0.000 1.236 27 C CA 0.761 59.705 59.018 -0.124 0.000 1.735 27 C CB -0.740 26.978 27.740 -0.035 0.000 2.031 27 C HN 0.471 nan 8.230 nan 0.000 0.474 28 K N 0.728 121.100 120.400 -0.047 0.000 2.063 28 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 28 K C 2.284 178.914 176.600 0.051 0.000 1.048 28 K CA 1.710 57.979 56.287 -0.030 0.000 0.928 28 K CB -0.603 31.986 32.500 0.148 0.000 0.713 28 K HN 0.608 nan 8.250 nan 0.000 0.442 29 G N 1.606 110.455 108.800 0.083 0.000 2.476 29 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 29 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 29 G C 1.492 176.402 174.900 0.018 0.000 1.164 29 G CA 0.801 45.955 45.100 0.089 0.000 0.768 29 G HN 0.110 nan 8.290 nan 0.000 0.560 30 L N -0.395 120.785 121.223 -0.071 0.000 2.093 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 30 L C 3.082 179.846 176.870 -0.177 0.000 1.085 30 L CA 0.833 55.599 54.840 -0.124 0.000 0.755 30 L CB -0.302 41.659 42.059 -0.164 0.000 0.904 30 L HN 0.230 nan 8.230 nan 0.000 0.435 31 M N -1.586 117.868 119.600 -0.242 0.000 2.086 31 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 31 M C 2.294 178.397 176.300 -0.330 0.000 1.067 31 M CA 1.981 57.069 55.300 -0.354 0.000 1.116 31 M CB -0.459 31.848 32.600 -0.488 0.000 1.348 31 M HN 0.092 nan 8.290 nan 0.000 0.407 32 Y N -0.130 120.108 120.300 -0.104 0.000 2.274 32 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 32 Y C 2.768 178.619 175.900 -0.082 0.000 1.145 32 Y CA 1.295 59.349 58.100 -0.077 0.000 1.203 32 Y CB -0.924 37.505 38.460 -0.052 0.000 0.984 32 Y HN 0.217 nan 8.280 nan 0.000 0.533 33 S N 0.068 115.790 115.700 0.035 0.000 2.356 33 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 33 S C 2.045 176.606 174.600 -0.065 0.000 1.032 33 S CA 1.571 59.762 58.200 -0.014 0.000 1.005 33 S CB -0.468 62.709 63.200 -0.037 0.000 0.867 33 S HN 0.366 nan 8.310 nan 0.000 0.449 34 I N -0.252 120.230 120.570 -0.146 0.000 2.333 34 I HA -0.019 4.151 4.170 -0.000 0.000 0.246 34 I C 1.015 177.033 176.117 -0.165 0.000 1.106 34 I CA 0.600 61.761 61.300 -0.232 0.000 1.411 34 I CB 0.096 37.806 38.000 -0.483 0.000 1.082 34 I HN 0.269 nan 8.210 nan 0.000 0.420 35 C N 2.253 121.468 119.300 -0.143 0.000 2.621 35 C HA 0.379 4.839 4.460 -0.000 0.000 0.272 35 C C -1.211 173.764 174.990 -0.024 0.000 1.119 35 C CA -1.718 57.244 59.018 -0.092 0.000 1.593 35 C CB -0.477 27.185 27.740 -0.130 0.000 1.749 35 C HN 0.132 nan 8.230 nan 0.000 0.420 36 P HA -0.107 nan 4.420 nan 0.000 0.217 36 P C 0.805 178.163 177.300 0.096 0.000 1.148 36 P CA 1.612 64.751 63.100 0.066 0.000 0.828 36 P CB 0.185 31.904 31.700 0.032 0.000 0.783 37 D N -1.545 118.887 120.400 0.054 0.000 2.340 37 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 37 D C 0.648 176.988 176.300 0.067 0.000 1.039 37 D CA 0.081 54.114 54.000 0.055 0.000 0.866 37 D CB -0.270 40.545 40.800 0.025 0.000 0.913 37 D HN 0.010 nan 8.370 nan 0.000 0.523 38 V N 0.646 120.592 119.914 0.054 0.000 3.096 38 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 38 V C 0.264 176.410 176.094 0.087 0.000 1.088 38 V CA 0.465 62.763 62.300 -0.003 0.000 1.129 38 V CB 1.429 33.160 31.823 -0.154 0.000 1.014 38 V HN 0.024 nan 8.190 nan 0.000 0.486 39 T N 5.049 119.631 114.554 0.046 0.000 2.786 39 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 39 T C -0.608 174.109 174.700 0.029 0.000 0.992 39 T CA -0.259 61.905 62.100 0.107 0.000 0.954 39 T CB 1.301 70.235 68.868 0.110 0.000 0.934 39 T HN 0.476 nan 8.240 nan 0.000 0.440 40 V N 4.605 124.541 119.914 0.037 0.000 2.383 40 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 40 V C 0.020 176.201 176.094 0.144 0.000 1.036 40 V CA -0.658 61.648 62.300 0.010 0.000 0.889 40 V CB 1.413 33.179 31.823 -0.095 0.000 0.985 40 V HN 0.664 nan 8.190 nan 0.000 0.459 41 V N 4.320 124.334 119.914 0.167 0.000 2.370 41 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 41 V C -0.060 176.181 176.094 0.245 0.000 1.023 41 V CA -0.826 61.612 62.300 0.230 0.000 0.857 41 V CB 1.572 33.599 31.823 0.339 0.000 0.985 41 V HN 0.787 nan 8.190 nan 0.000 0.443 42 D N 3.607 124.153 120.400 0.243 0.000 2.417 42 D HA 0.141 4.781 4.640 -0.000 0.000 0.250 42 D C 0.861 177.216 176.300 0.090 0.000 1.166 42 D CA 0.122 54.255 54.000 0.221 0.000 0.881 42 D CB 2.333 43.288 40.800 0.258 0.000 1.164 42 D HN 0.244 nan 8.370 nan 0.000 0.467 43 V N 2.125 122.024 119.914 -0.025 0.000 2.278 43 V HA -0.031 4.089 4.120 -0.000 0.000 0.238 43 V C 0.958 176.935 176.094 -0.194 0.000 1.039 43 V CA 1.089 63.367 62.300 -0.037 0.000 1.017 43 V CB -0.081 31.745 31.823 0.005 0.000 0.657 43 V HN 0.916 nan 8.190 nan 0.000 0.462 44 C N -2.036 116.999 119.300 -0.443 0.000 3.253 44 C HA 0.505 4.965 4.460 -0.000 0.000 0.342 44 C C -0.171 174.344 174.990 -0.792 0.000 1.306 44 C CA -0.745 57.963 59.018 -0.516 0.000 1.207 44 C CB 0.687 28.181 27.740 -0.410 0.000 1.479 44 C HN 0.526 nan 8.230 nan 0.000 0.469 45 H N -0.042 118.931 119.070 -0.161 0.000 2.750 45 H HA 0.297 4.853 4.556 -0.000 0.000 0.252 45 H C 0.945 176.196 175.328 -0.128 0.000 1.176 45 H CA 0.261 56.213 56.048 -0.160 0.000 0.987 45 H CB 0.946 30.607 29.762 -0.168 0.000 1.810 45 H HN 0.709 nan 8.280 nan 0.000 0.630 46 S N 1.010 116.657 115.700 -0.088 0.000 2.539 46 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 46 S C 1.090 175.661 174.600 -0.049 0.000 0.987 46 S CA -0.373 57.775 58.200 -0.087 0.000 0.929 46 S CB 0.251 63.370 63.200 -0.135 0.000 0.832 46 S HN 0.422 nan 8.310 nan 0.000 0.492 47 M N 1.357 120.969 119.600 0.020 0.000 2.246 47 M HA 0.155 4.634 4.480 -0.000 0.000 0.327 47 M C -0.196 176.092 176.300 -0.021 0.000 1.090 47 M CA 0.419 55.801 55.300 0.138 0.000 1.087 47 M CB -0.486 32.246 32.600 0.219 0.000 1.587 47 M HN -0.153 nan 8.290 nan 0.000 0.444 48 T N 3.852 118.384 114.554 -0.036 0.000 2.792 48 T HA 0.162 4.512 4.350 -0.000 0.000 0.286 48 T C -2.278 172.276 174.700 -0.243 0.000 0.970 48 T CA -0.413 61.601 62.100 -0.143 0.000 1.187 48 T CB -0.600 68.209 68.868 -0.098 0.000 0.915 48 T HN 0.521 nan 8.240 nan 0.000 0.529 49 P HA -0.090 nan 4.420 nan 0.000 0.258 49 P C 0.089 177.018 177.300 -0.618 0.000 1.172 49 P CA 0.491 63.055 63.100 -0.894 0.000 0.762 49 P CB 0.081 30.760 31.700 -1.702 0.000 0.764 50 W N 0.181 121.485 121.300 0.006 0.000 0.874 50 W HA -0.117 4.543 4.660 -0.000 0.000 0.239 50 W C -0.124 176.379 176.519 -0.026 0.000 0.993 50 W CA -0.199 57.147 57.345 0.002 0.000 0.368 50 W CB -1.967 27.494 29.460 0.001 0.000 2.001 50 W HN 0.324 nan 8.180 nan 0.000 1.003 51 D N 2.384 122.826 120.400 0.070 0.000 2.483 51 D HA 0.331 4.971 4.640 -0.000 0.000 0.220 51 D C 1.447 177.707 176.300 -0.066 0.000 1.173 51 D CA 0.742 54.732 54.000 -0.016 0.000 0.964 51 D CB 0.643 41.407 40.800 -0.060 0.000 1.046 51 D HN 0.004 nan 8.370 nan 0.000 0.517 52 V N 1.726 121.599 119.914 -0.068 0.000 2.515 52 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 52 V C 1.706 177.690 176.094 -0.183 0.000 1.058 52 V CA 1.229 63.497 62.300 -0.053 0.000 1.064 52 V CB -0.537 31.323 31.823 0.061 0.000 0.675 52 V HN 0.187 nan 8.190 nan 0.000 0.461 53 E N 0.879 120.791 120.200 -0.480 0.000 2.110 53 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 53 E C 2.242 178.652 176.600 -0.317 0.000 0.988 53 E CA 1.698 57.710 56.400 -0.647 0.000 0.804 53 E CB -0.278 28.996 29.700 -0.710 0.000 0.745 53 E HN 0.871 nan 8.360 nan 0.000 0.458 54 E N 0.002 120.032 120.200 -0.285 0.000 2.046 54 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 54 E C 2.213 178.501 176.600 -0.520 0.000 0.982 54 E CA 1.013 57.194 56.400 -0.366 0.000 0.800 54 E CB -0.285 29.261 29.700 -0.258 0.000 0.756 54 E HN 0.276 nan 8.360 nan 0.000 0.449 55 G N 1.122 109.774 108.800 -0.247 0.000 2.476 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 55 G C 1.688 176.546 174.900 -0.069 0.000 1.164 55 G CA 1.341 46.384 45.100 -0.095 0.000 0.768 55 G HN 0.440 nan 8.290 nan 0.000 0.560 56 A N 0.885 123.688 122.820 -0.028 0.000 1.917 56 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 56 A C 2.448 180.039 177.584 0.012 0.000 1.182 56 A CA 1.872 53.945 52.037 0.060 0.000 0.633 56 A CB -0.460 18.674 19.000 0.225 0.000 0.819 56 A HN 0.418 nan 8.150 nan 0.000 0.448 57 R N -1.752 118.675 120.500 -0.122 0.000 2.127 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 57 R C 1.542 177.872 176.300 0.051 0.000 1.134 57 R CA 1.644 57.686 56.100 -0.096 0.000 0.975 57 R CB -0.450 29.720 30.300 -0.216 0.000 0.865 57 R HN 0.673 nan 8.270 nan 0.000 0.447 58 Y N 0.217 120.572 120.300 0.092 0.000 2.546 58 Y HA 0.062 4.612 4.550 -0.000 0.000 0.287 58 Y C 1.859 177.812 175.900 0.088 0.000 1.158 58 Y CA -0.039 58.111 58.100 0.084 0.000 1.307 58 Y CB -0.229 38.254 38.460 0.039 0.000 1.036 58 Y HN 0.168 nan 8.280 nan 0.000 0.532 59 I N -5.854 114.843 120.570 0.213 0.000 4.456 59 I HA 0.183 4.352 4.170 -0.000 0.000 0.329 59 I C 1.511 177.709 176.117 0.136 0.000 1.313 59 I CA 0.254 61.654 61.300 0.168 0.000 1.205 59 I CB -0.223 37.915 38.000 0.230 0.000 1.179 59 I HN -0.185 nan 8.210 nan 0.000 0.419 60 V N 2.139 122.140 119.914 0.146 0.000 2.667 60 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 60 V C 1.604 177.874 176.094 0.294 0.000 1.065 60 V CA 2.244 64.648 62.300 0.174 0.000 1.083 60 V CB -0.389 31.512 31.823 0.130 0.000 0.692 60 V HN 0.416 nan 8.190 nan 0.000 0.468 61 D N -0.587 119.970 120.400 0.262 0.000 2.350 61 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 61 D C 1.957 178.518 176.300 0.435 0.000 1.031 61 D CA 0.350 54.555 54.000 0.342 0.000 0.861 61 D CB 0.296 41.308 40.800 0.355 0.000 0.926 61 D HN 0.409 nan 8.370 nan 0.000 0.520 62 L N 0.909 122.285 121.223 0.255 0.000 2.056 62 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 62 L C -0.451 176.621 176.870 0.338 0.000 1.078 62 L CA 1.198 56.217 54.840 0.299 0.000 0.749 62 L CB -1.555 40.404 42.059 -0.167 0.000 0.901 62 L HN -0.002 nan 8.230 nan 0.000 0.433 63 P HA -0.216 nan 4.420 nan 0.000 0.215 63 P C 1.257 178.499 177.300 -0.096 0.000 1.157 63 P CA 1.464 64.373 63.100 -0.319 0.000 0.874 63 P CB -0.173 31.189 31.700 -0.562 0.000 0.790 64 R N -1.320 119.205 120.500 0.042 0.000 2.237 64 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 64 R C 1.459 177.759 176.300 0.000 0.000 1.080 64 R CA 1.294 57.443 56.100 0.081 0.000 0.995 64 R CB -1.314 29.018 30.300 0.053 0.000 0.875 64 R HN 0.156 nan 8.270 nan 0.000 0.462 65 F N -0.014 120.110 119.950 0.289 0.000 2.615 65 F HA 0.265 4.792 4.527 -0.000 0.000 0.297 65 F C 0.490 176.345 175.800 0.091 0.000 1.124 65 F CA 0.080 58.185 58.000 0.176 0.000 1.451 65 F CB 0.087 39.140 39.000 0.088 0.000 1.103 65 F HN -0.160 nan 8.300 nan 0.000 0.569 66 F N 0.157 120.344 119.950 0.396 0.000 2.470 66 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 66 F C -2.049 173.985 175.800 0.390 0.000 1.072 66 F CA -2.990 55.233 58.000 0.372 0.000 0.989 66 F CB 0.552 39.779 39.000 0.378 0.000 1.193 66 F HN -0.389 nan 8.300 nan 0.000 0.481 67 P HA 0.004 nan 4.420 nan 0.000 0.266 67 P C -0.923 176.523 177.300 0.244 0.000 1.195 67 P CA -0.009 63.244 63.100 0.256 0.000 0.768 67 P CB 0.353 32.139 31.700 0.144 0.000 0.838 68 E N 1.192 121.415 120.200 0.038 0.000 2.442 68 E HA 0.222 4.572 4.350 -0.000 0.000 0.262 68 E C 1.259 177.706 176.600 -0.255 0.000 1.004 68 E CA 1.057 57.274 56.400 -0.304 0.000 0.928 68 E CB -0.234 29.329 29.700 -0.228 0.000 0.937 68 E HN 0.778 nan 8.360 nan 0.000 0.446 69 G N 2.650 111.212 108.800 -0.396 0.000 2.194 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 69 G C 0.431 175.238 174.900 -0.155 0.000 0.987 69 G CA 0.078 45.053 45.100 -0.207 0.000 0.635 69 G HN 0.533 nan 8.290 nan 0.000 0.520 70 T N 1.233 115.713 114.554 -0.123 0.000 2.928 70 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 70 T C 0.518 174.972 174.700 -0.409 0.000 1.035 70 T CA 0.341 62.313 62.100 -0.213 0.000 1.145 70 T CB 2.062 70.816 68.868 -0.191 0.000 0.963 70 T HN 0.513 nan 8.240 nan 0.000 0.545 71 V N 4.445 124.073 119.914 -0.477 0.000 2.435 71 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 71 V C -0.502 175.202 176.094 -0.651 0.000 1.030 71 V CA -0.779 61.273 62.300 -0.414 0.000 0.881 71 V CB 0.832 32.538 31.823 -0.194 0.000 0.983 71 V HN 0.718 nan 8.190 nan 0.000 0.445 72 F N 3.200 122.966 119.950 -0.307 0.000 2.361 72 F HA 0.657 5.184 4.527 -0.000 0.000 0.364 72 F C 0.651 176.380 175.800 -0.119 0.000 1.120 72 F CA -0.549 57.226 58.000 -0.375 0.000 1.102 72 F CB 1.249 39.701 39.000 -0.914 0.000 1.183 72 F HN 0.516 nan 8.300 nan 0.000 0.476 73 A N 2.758 125.664 122.820 0.143 0.000 2.294 73 A HA 0.623 4.943 4.320 -0.000 0.000 0.316 73 A C -0.024 177.793 177.584 0.388 0.000 1.359 73 A CA -0.418 51.754 52.037 0.224 0.000 0.956 73 A CB -0.176 18.887 19.000 0.104 0.000 1.155 73 A HN 0.707 nan 8.150 nan 0.000 0.544 74 T N -0.409 114.349 114.554 0.340 0.000 2.881 74 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 74 T C -0.599 174.265 174.700 0.273 0.000 0.990 74 T CA -0.470 61.815 62.100 0.309 0.000 0.976 74 T CB 1.487 70.540 68.868 0.308 0.000 0.970 74 T HN 0.800 nan 8.240 nan 0.000 0.438 75 T N 1.650 116.361 114.554 0.260 0.000 3.032 75 T HA 0.614 4.963 4.350 -0.000 0.000 0.312 75 T C -1.317 173.507 174.700 0.207 0.000 1.078 75 T CA -0.351 61.903 62.100 0.257 0.000 1.028 75 T CB 1.922 71.042 68.868 0.421 0.000 1.091 75 T HN 0.929 nan 8.240 nan 0.000 0.457 76 T N 4.222 118.873 114.554 0.162 0.000 2.879 76 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 76 T C -1.541 173.287 174.700 0.215 0.000 0.993 76 T CA -0.365 61.853 62.100 0.196 0.000 0.975 76 T CB 0.886 69.839 68.868 0.142 0.000 0.981 76 T HN 0.671 nan 8.240 nan 0.000 0.439 77 Y N 6.828 127.283 120.300 0.258 0.000 2.495 77 Y HA 0.309 4.859 4.550 -0.000 0.000 0.362 77 Y C -1.504 174.504 175.900 0.180 0.000 0.956 77 Y CA -2.140 56.097 58.100 0.229 0.000 1.127 77 Y CB 1.443 40.062 38.460 0.265 0.000 1.173 77 Y HN 0.579 nan 8.280 nan 0.000 0.639 78 P HA -0.145 nan 4.420 nan 0.000 0.225 78 P C 0.894 178.205 177.300 0.018 0.000 1.148 78 P CA 1.116 64.246 63.100 0.050 0.000 0.779 78 P CB 0.333 31.944 31.700 -0.147 0.000 0.780 79 A N -0.417 122.492 122.820 0.148 0.000 2.370 79 A HA 0.142 4.462 4.320 -0.000 0.000 0.238 79 A C 1.006 178.630 177.584 0.067 0.000 1.289 79 A CA -0.037 52.066 52.037 0.109 0.000 0.885 79 A CB -1.259 17.826 19.000 0.143 0.000 0.961 79 A HN 0.164 nan 8.150 nan 0.000 0.499 80 T N -0.582 113.972 114.554 -0.000 0.000 2.946 80 T HA 0.350 4.700 4.350 -0.000 0.000 0.312 80 T C 1.492 175.699 174.700 -0.822 0.000 1.066 80 T CA 1.626 63.393 62.100 -0.554 0.000 1.138 80 T CB 0.106 68.811 68.868 -0.272 0.000 1.014 80 T HN 1.699 nan 8.240 nan 0.000 0.544 81 G N 3.022 110.764 108.800 -1.763 0.000 2.179 81 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 81 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 81 G C 0.372 175.078 174.900 -0.324 0.000 0.977 81 G CA 0.920 45.547 45.100 -0.789 0.000 0.641 81 G HN 1.339 nan 8.290 nan 0.000 0.533 82 T N -3.052 111.345 114.554 -0.263 0.000 2.880 82 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 82 T C 1.710 176.490 174.700 0.133 0.000 0.990 82 T CA 0.961 63.050 62.100 -0.018 0.000 0.938 82 T CB 1.118 69.990 68.868 0.006 0.000 1.206 82 T HN 0.865 nan 8.240 nan 0.000 0.573 83 T N -2.420 112.204 114.554 0.117 0.000 3.160 83 T HA 0.105 4.455 4.350 -0.000 0.000 0.257 83 T C 1.049 175.847 174.700 0.163 0.000 1.147 83 T CA 0.363 62.542 62.100 0.133 0.000 1.064 83 T CB -0.751 68.168 68.868 0.084 0.000 0.949 83 T HN 0.734 nan 8.240 nan 0.000 0.526 84 T N 2.376 117.051 114.554 0.203 0.000 2.906 84 T HA 0.257 4.607 4.350 -0.000 0.000 0.320 84 T C -0.132 174.732 174.700 0.273 0.000 1.088 84 T CA -0.222 62.015 62.100 0.228 0.000 1.120 84 T CB 0.134 69.163 68.868 0.267 0.000 1.000 84 T HN 0.212 nan 8.240 nan 0.000 0.550 85 R N 2.619 123.243 120.500 0.207 0.000 2.744 85 R HA 0.460 4.800 4.340 -0.000 0.000 0.279 85 R C -0.065 176.352 176.300 0.194 0.000 0.977 85 R CA -0.706 55.499 56.100 0.175 0.000 0.906 85 R CB 1.814 32.169 30.300 0.092 0.000 1.197 85 R HN 0.682 nan 8.270 nan 0.000 0.463 86 S N 0.139 115.967 115.700 0.213 0.000 2.580 86 S HA 0.143 4.613 4.470 -0.000 0.000 0.266 86 S C -0.126 174.540 174.600 0.109 0.000 1.354 86 S CA -0.466 57.847 58.200 0.188 0.000 1.008 86 S CB 0.924 64.252 63.200 0.213 0.000 0.898 86 S HN 0.353 nan 8.310 nan 0.000 0.555 87 V N 1.172 121.135 119.914 0.082 0.000 2.513 87 V HA 0.786 4.906 4.120 -0.000 0.000 0.299 87 V C -0.432 175.716 176.094 0.091 0.000 1.035 87 V CA -0.593 61.741 62.300 0.057 0.000 0.889 87 V CB 1.166 32.981 31.823 -0.013 0.000 0.988 87 V HN 0.956 nan 8.190 nan 0.000 0.440 88 A N 6.428 129.322 122.820 0.123 0.000 2.330 88 A HA 0.833 5.153 4.320 -0.000 0.000 0.313 88 A C -0.738 176.956 177.584 0.182 0.000 1.124 88 A CA -0.254 51.884 52.037 0.168 0.000 0.774 88 A CB 1.515 20.628 19.000 0.188 0.000 1.198 88 A HN 1.816 nan 8.150 nan 0.000 0.465 89 V N 0.294 120.312 119.914 0.174 0.000 2.735 89 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 89 V C -0.261 175.983 176.094 0.250 0.000 1.061 89 V CA -1.019 61.369 62.300 0.147 0.000 0.913 89 V CB 1.667 33.477 31.823 -0.021 0.000 1.005 89 V HN 0.947 nan 8.190 nan 0.000 0.428 90 R N 4.486 125.147 120.500 0.269 0.000 2.207 90 R HA 0.616 4.956 4.340 -0.000 0.000 0.334 90 R C 0.000 176.481 176.300 0.302 0.000 1.013 90 R CA -0.626 55.641 56.100 0.278 0.000 0.858 90 R CB 0.960 31.404 30.300 0.240 0.000 1.094 90 R HN 0.982 nan 8.270 nan 0.000 0.457 91 I N 1.062 121.833 120.570 0.335 0.000 2.945 91 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 91 I C 0.811 177.103 176.117 0.292 0.000 1.093 91 I CA -0.511 60.983 61.300 0.324 0.000 1.336 91 I CB 1.180 39.368 38.000 0.313 0.000 1.435 91 I HN 0.642 nan 8.210 nan 0.000 0.593 92 K N 1.824 122.381 120.400 0.261 0.000 2.118 92 K HA 0.030 4.350 4.320 -0.000 0.000 0.214 92 K C 0.724 177.473 176.600 0.249 0.000 1.023 92 K CA 0.209 56.619 56.287 0.205 0.000 0.948 92 K CB -0.005 32.573 32.500 0.131 0.000 0.851 92 K HN 0.734 nan 8.250 nan 0.000 0.455 93 Q N 0.153 120.108 119.800 0.259 0.000 2.279 93 Q HA 0.268 4.608 4.340 -0.000 0.000 0.256 93 Q C 0.067 176.325 176.000 0.430 0.000 0.937 93 Q CA 0.224 56.203 55.803 0.292 0.000 0.933 93 Q CB 1.707 30.557 28.738 0.187 0.000 1.189 93 Q HN 0.427 nan 8.270 nan 0.000 0.417 94 A N 4.459 127.569 122.820 0.483 0.000 1.933 94 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 94 A C 0.692 178.563 177.584 0.478 0.000 1.175 94 A CA 1.047 53.390 52.037 0.510 0.000 0.628 94 A CB -0.909 18.464 19.000 0.621 0.000 0.814 94 A HN 1.856 nan 8.150 nan 0.000 0.444 95 A N -1.659 121.343 122.820 0.304 0.000 2.434 95 A HA -0.022 4.298 4.320 -0.000 0.000 0.686 95 A C -0.054 177.383 177.584 -0.245 0.000 0.138 95 A CA 0.487 52.509 52.037 -0.024 0.000 0.027 95 A CB -1.582 17.360 19.000 -0.096 0.000 3.973 95 A HN 0.571 nan 8.150 nan 0.000 0.548 96 K N 0.569 120.620 120.400 -0.581 0.000 2.234 96 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 96 K C 1.021 177.448 176.600 -0.289 0.000 1.011 96 K CA 0.773 56.691 56.287 -0.615 0.000 0.889 96 K CB 0.522 32.591 32.500 -0.719 0.000 1.011 96 K HN 1.643 nan 8.250 nan 0.000 0.505 97 G N -1.501 107.168 108.800 -0.218 0.000 2.561 97 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 97 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 97 G C -0.630 174.232 174.900 -0.062 0.000 1.292 97 G CA -0.187 44.856 45.100 -0.095 0.000 0.811 97 G HN 0.853 nan 8.290 nan 0.000 0.482 98 G N -1.833 106.967 108.800 0.000 0.000 2.685 98 G HA2 0.353 4.313 3.960 -0.000 0.000 0.387 98 G HA3 0.353 4.313 3.960 -0.000 0.000 0.387 98 G C 1.206 176.062 174.900 -0.073 0.000 1.324 98 G CA 0.896 45.997 45.100 0.002 0.000 0.878 98 G HN 2.116 nan 8.290 nan 0.000 0.527 99 A N -0.496 122.287 122.820 -0.061 0.000 1.948 99 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 99 A C 2.368 179.869 177.584 -0.138 0.000 1.177 99 A CA 2.492 54.468 52.037 -0.103 0.000 0.636 99 A CB -0.236 18.762 19.000 -0.003 0.000 0.815 99 A HN 0.765 nan 8.150 nan 0.000 0.449 100 R N -2.395 118.050 120.500 -0.091 0.000 2.279 100 R HA 0.319 4.659 4.340 -0.000 0.000 0.195 100 R C 0.568 176.793 176.300 -0.125 0.000 0.905 100 R CA 0.552 56.592 56.100 -0.100 0.000 1.044 100 R CB 0.410 30.683 30.300 -0.046 0.000 1.056 100 R HN 0.711 nan 8.270 nan 0.000 0.535 101 G N 2.432 111.154 108.800 -0.131 0.000 2.884 101 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 101 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 101 G C -0.631 174.144 174.900 -0.207 0.000 1.025 101 G CA 0.074 45.074 45.100 -0.167 0.000 1.228 101 G HN 0.339 nan 8.290 nan 0.000 0.558 102 Q N -0.397 119.269 119.800 -0.224 0.000 2.565 102 Q HA 0.714 5.054 4.340 -0.000 0.000 0.294 102 Q C -0.372 175.462 176.000 -0.276 0.000 1.005 102 Q CA -1.560 54.099 55.803 -0.239 0.000 0.771 102 Q CB 1.480 30.159 28.738 -0.099 0.000 1.486 102 Q HN 0.387 nan 8.270 nan 0.000 0.422 103 W N 0.468 121.722 121.300 -0.077 0.000 2.150 103 W HA 0.560 5.220 4.660 0.000 0.000 0.341 103 W C 0.266 176.674 176.519 -0.185 0.000 1.276 103 W CA -0.362 56.915 57.345 -0.114 0.000 1.238 103 W CB 0.892 30.314 29.460 -0.063 0.000 1.128 103 W HN 0.718 nan 8.180 nan 0.000 0.581 104 A N 1.969 124.806 122.820 0.028 0.000 2.293 104 A HA 0.888 5.208 4.320 -0.000 0.000 0.302 104 A C 0.356 177.707 177.584 -0.389 0.000 1.119 104 A CA 0.315 52.264 52.037 -0.147 0.000 0.823 104 A CB 0.510 19.332 19.000 -0.295 0.000 1.097 104 A HN 1.341 nan 8.150 nan 0.000 0.491 105 G N -0.343 108.206 108.800 -0.418 0.000 2.462 105 G HA2 0.392 4.352 3.960 -0.000 0.000 0.685 105 G HA3 0.392 4.352 3.960 -0.000 0.000 0.685 105 G C -0.060 174.513 174.900 -0.545 0.000 1.295 105 G CA -0.156 44.416 45.100 -0.879 0.000 0.941 105 G HN 2.039 nan 8.290 nan 0.000 0.554 106 S N -0.034 115.434 115.700 -0.387 0.000 2.596 106 S HA 0.691 5.160 4.470 -0.000 0.000 0.260 106 S C 1.779 176.347 174.600 -0.053 0.000 1.336 106 S CA 0.995 59.150 58.200 -0.076 0.000 0.993 106 S CB 0.974 64.236 63.200 0.103 0.000 0.923 106 S HN 2.868 nan 8.310 nan 0.000 0.567 107 G N 1.308 110.116 108.800 0.014 0.000 2.611 107 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.301 107 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.301 107 G C 0.876 175.783 174.900 0.012 0.000 1.233 107 G CA 0.694 45.814 45.100 0.034 0.000 0.993 107 G HN 1.928 nan 8.290 nan 0.000 0.553 108 A N 0.685 123.528 122.820 0.038 0.000 2.238 108 A HA 0.608 4.928 4.320 -0.000 0.000 0.208 108 A C 2.007 179.625 177.584 0.057 0.000 1.177 108 A CA 1.748 53.817 52.037 0.053 0.000 0.804 108 A CB -0.970 18.076 19.000 0.078 0.000 0.823 108 A HN 2.895 nan 8.150 nan 0.000 0.482 109 G N -1.505 107.268 108.800 -0.046 0.000 2.707 109 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 109 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 109 G C -0.672 174.186 174.900 -0.071 0.000 1.315 109 G CA -0.595 44.398 45.100 -0.179 0.000 0.832 109 G HN 0.451 nan 8.290 nan 0.000 0.573 110 F N 1.167 121.117 119.950 0.000 0.000 2.313 110 F HA 0.505 5.032 4.527 -0.000 0.000 0.369 110 F C 0.836 176.335 175.800 -0.502 0.000 1.109 110 F CA -1.277 56.631 58.000 -0.153 0.000 1.132 110 F CB 1.346 40.308 39.000 -0.064 0.000 1.291 110 F HN 0.689 nan 8.300 nan 0.000 0.496 111 E N 4.060 123.871 120.200 -0.648 0.000 2.376 111 E HA 0.200 4.549 4.350 -0.000 0.000 0.266 111 E C -0.359 175.725 176.600 -0.859 0.000 1.009 111 E CA -0.542 54.965 56.400 -1.488 0.000 0.902 111 E CB 0.611 29.801 29.700 -0.851 0.000 0.972 111 E HN 0.347 nan 8.360 nan 0.000 0.439 112 R N 2.575 122.474 120.500 -1.002 0.000 2.445 112 R HA 0.426 4.766 4.340 -0.000 0.000 0.308 112 R C -0.467 175.795 176.300 -0.064 0.000 0.961 112 R CA -0.732 55.225 56.100 -0.238 0.000 0.862 112 R CB 1.540 31.928 30.300 0.147 0.000 1.144 112 R HN 0.601 nan 8.270 nan 0.000 0.447 113 A N 2.597 125.409 122.820 -0.013 0.000 2.466 113 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 113 A C 0.197 177.849 177.584 0.113 0.000 1.074 113 A CA -0.138 51.917 52.037 0.030 0.000 0.774 113 A CB 0.180 19.175 19.000 -0.009 0.000 1.015 113 A HN 0.679 nan 8.150 nan 0.000 0.498 114 E N -0.214 120.061 120.200 0.125 0.000 2.392 114 E HA 0.377 4.727 4.350 -0.000 0.000 0.259 114 E C 1.077 177.750 176.600 0.122 0.000 1.108 114 E CA 0.784 57.280 56.400 0.160 0.000 0.916 114 E CB 0.350 30.133 29.700 0.138 0.000 0.989 114 E HN 1.314 nan 8.360 nan 0.000 0.432 115 G N 1.476 110.371 108.800 0.158 0.000 2.179 115 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 115 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 115 G C 0.653 175.594 174.900 0.069 0.000 1.010 115 G CA 0.591 45.767 45.100 0.128 0.000 0.736 115 G HN 0.413 nan 8.290 nan 0.000 0.513 116 S N -1.193 114.518 115.700 0.019 0.000 2.556 116 S HA 0.415 4.885 4.470 -0.000 0.000 0.216 116 S C 0.044 174.302 174.600 -0.570 0.000 0.970 116 S CA 0.213 58.230 58.200 -0.305 0.000 0.912 116 S CB 0.265 63.176 63.200 -0.481 0.000 0.790 116 S HN 0.531 nan 8.310 nan 0.000 0.504 117 Y N 0.093 120.489 120.300 0.160 0.000 2.492 117 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 117 Y C -0.435 175.588 175.900 0.205 0.000 0.997 117 Y CA -1.089 57.115 58.100 0.173 0.000 1.025 117 Y CB 1.060 39.718 38.460 0.330 0.000 1.263 117 Y HN -0.078 nan 8.280 nan 0.000 0.454 118 I N 3.080 123.811 120.570 0.267 0.000 2.404 118 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 118 I C -1.160 175.117 176.117 0.266 0.000 0.992 118 I CA -0.767 60.689 61.300 0.259 0.000 1.149 118 I CB 1.338 39.427 38.000 0.148 0.000 1.315 118 I HN 0.536 nan 8.210 nan 0.000 0.446 119 Y N 6.042 126.483 120.300 0.234 0.000 2.409 119 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 119 Y C -0.221 175.766 175.900 0.146 0.000 1.033 119 Y CA -0.744 57.487 58.100 0.218 0.000 1.094 119 Y CB 2.150 40.703 38.460 0.154 0.000 1.210 119 Y HN 0.387 nan 8.280 nan 0.000 0.456 120 I N 2.581 123.322 120.570 0.285 0.000 2.533 120 I HA 0.872 5.042 4.170 -0.000 0.000 0.290 120 I C -1.380 174.867 176.117 0.217 0.000 1.056 120 I CA -0.344 61.081 61.300 0.207 0.000 1.057 120 I CB 1.063 39.150 38.000 0.145 0.000 1.240 120 I HN 0.710 nan 8.210 nan 0.000 0.423 121 A N 7.606 130.530 122.820 0.174 0.000 2.610 121 A HA 0.818 5.137 4.320 -0.000 0.000 0.291 121 A C -3.008 174.610 177.584 0.057 0.000 1.086 121 A CA -1.291 50.830 52.037 0.140 0.000 0.677 121 A CB 1.518 20.588 19.000 0.116 0.000 1.278 121 A HN 0.416 nan 8.150 nan 0.000 0.414 122 P HA 0.025 nan 4.420 nan 0.000 0.268 122 P C -0.571 176.637 177.300 -0.153 0.000 1.208 122 P CA 0.105 62.959 63.100 -0.409 0.000 0.777 122 P CB 0.372 31.446 31.700 -1.043 0.000 0.875 123 N N 2.671 121.326 118.700 -0.075 0.000 3.188 123 N HA -0.003 4.737 4.740 -0.000 0.000 0.279 123 N C 0.087 175.576 175.510 -0.035 0.000 1.213 123 N CA -0.228 52.801 53.050 -0.035 0.000 1.138 123 N CB -1.188 37.300 38.487 0.002 0.000 1.417 123 N HN 0.269 nan 8.380 nan 0.000 0.526 124 N N 0.554 119.225 118.700 -0.047 0.000 2.240 124 N HA 0.202 4.942 4.740 -0.000 0.000 0.240 124 N C 0.873 176.412 175.510 0.048 0.000 1.277 124 N CA 0.131 53.175 53.050 -0.010 0.000 0.873 124 N CB 0.192 38.654 38.487 -0.042 0.000 1.222 124 N HN 0.248 nan 8.380 nan 0.000 0.507 125 G N 0.505 109.326 108.800 0.035 0.000 2.194 125 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 125 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 125 G C 0.665 175.648 174.900 0.138 0.000 0.987 125 G CA 0.271 45.419 45.100 0.080 0.000 0.635 125 G HN 0.316 nan 8.290 nan 0.000 0.520 126 L N 0.830 122.120 121.223 0.111 0.000 2.081 126 L HA 0.189 4.529 4.340 -0.000 0.000 0.212 126 L C 2.278 179.192 176.870 0.074 0.000 1.080 126 L CA 2.381 57.300 54.840 0.133 0.000 0.754 126 L CB -0.271 41.834 42.059 0.077 0.000 0.893 126 L HN 0.423 nan 8.230 nan 0.000 0.433 127 L N -1.266 119.938 121.223 -0.032 0.000 2.627 127 L HA 0.011 4.351 4.340 -0.000 0.000 0.232 127 L C 1.880 178.630 176.870 -0.201 0.000 1.150 127 L CA 0.090 54.849 54.840 -0.136 0.000 0.917 127 L CB -0.884 41.071 42.059 -0.175 0.000 1.104 127 L HN 0.189 nan 8.230 nan 0.000 0.445 128 T N -0.301 114.092 114.554 -0.268 0.000 2.635 128 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 128 T C 2.028 176.528 174.700 -0.334 0.000 1.040 128 T CA 2.400 64.218 62.100 -0.471 0.000 1.156 128 T CB -0.243 67.912 68.868 -1.188 0.000 0.863 128 T HN 0.578 nan 8.240 nan 0.000 0.430 129 T N 0.117 114.532 114.554 -0.232 0.000 2.985 129 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 129 T C 2.034 176.692 174.700 -0.071 0.000 1.076 129 T CA 0.497 62.531 62.100 -0.110 0.000 1.135 129 T CB -0.668 68.201 68.868 0.002 0.000 0.890 129 T HN 0.195 nan 8.240 nan 0.000 0.480 130 V N 1.919 121.768 119.914 -0.107 0.000 2.287 130 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 130 V C 2.740 178.822 176.094 -0.019 0.000 1.053 130 V CA 1.674 63.910 62.300 -0.107 0.000 1.027 130 V CB -0.738 30.734 31.823 -0.586 0.000 0.646 130 V HN 0.471 nan 8.190 nan 0.000 0.447 131 L N -0.393 120.774 121.223 -0.094 0.000 2.093 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 131 L C 2.563 179.448 176.870 0.025 0.000 1.085 131 L CA 1.736 56.575 54.840 -0.001 0.000 0.755 131 L CB -0.535 41.491 42.059 -0.054 0.000 0.904 131 L HN 0.424 nan 8.230 nan 0.000 0.435 132 E N 0.524 120.693 120.200 -0.050 0.000 2.072 132 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 132 E C 1.831 178.377 176.600 -0.090 0.000 0.982 132 E CA 1.112 57.471 56.400 -0.068 0.000 0.803 132 E CB 0.214 29.850 29.700 -0.106 0.000 0.755 132 E HN 0.514 nan 8.360 nan 0.000 0.453 133 E N -1.184 118.933 120.200 -0.137 0.000 2.340 133 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 133 E C 1.569 177.933 176.600 -0.393 0.000 0.996 133 E CA 0.332 56.563 56.400 -0.282 0.000 0.869 133 E CB 0.291 29.775 29.700 -0.361 0.000 0.835 133 E HN 0.402 nan 8.360 nan 0.000 0.493 134 H N -0.543 118.521 119.070 -0.009 0.000 2.855 134 H HA 0.211 4.767 4.556 -0.000 0.000 0.259 134 H C 1.119 176.489 175.328 0.070 0.000 0.972 134 H CA 0.707 56.780 56.048 0.041 0.000 1.213 134 H CB 1.069 30.866 29.762 0.059 0.000 1.451 134 H HN 0.151 nan 8.280 nan 0.000 0.484 135 G N 1.335 110.231 108.800 0.160 0.000 2.877 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G C -0.730 174.330 174.900 0.266 0.000 1.431 135 G CA 0.029 45.219 45.100 0.149 0.000 0.883 135 G HN 0.567 nan 8.290 nan 0.000 0.547 136 Y N -2.968 117.363 120.300 0.050 0.000 2.597 136 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 136 Y C 0.569 176.497 175.900 0.048 0.000 1.097 136 Y CA -1.267 56.869 58.100 0.061 0.000 1.037 136 Y CB 0.966 39.448 38.460 0.037 0.000 1.305 136 Y HN 0.463 nan 8.280 nan 0.000 0.463 137 L N 0.650 121.960 121.223 0.145 0.000 2.425 137 L HA 0.314 4.654 4.340 -0.000 0.000 0.215 137 L C -0.232 176.689 176.870 0.084 0.000 1.065 137 L CA 0.479 55.348 54.840 0.049 0.000 0.842 137 L CB 0.394 42.514 42.059 0.102 0.000 1.033 137 L HN 0.865 nan 8.230 nan 0.000 0.474 138 E N -0.543 119.802 120.200 0.242 0.000 2.390 138 E HA 0.702 5.052 4.350 -0.000 0.000 0.280 138 E C -1.434 175.216 176.600 0.084 0.000 0.992 138 E CA -0.971 55.502 56.400 0.121 0.000 0.790 138 E CB 2.299 32.078 29.700 0.131 0.000 1.248 138 E HN -0.078 nan 8.360 nan 0.000 0.447 139 A N 1.759 124.404 122.820 -0.292 0.000 2.459 139 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 139 A C -2.024 175.212 177.584 -0.580 0.000 1.039 139 A CA -0.642 51.218 52.037 -0.294 0.000 0.698 139 A CB 0.946 19.777 19.000 -0.282 0.000 1.261 139 A HN 0.531 nan 8.150 nan 0.000 0.405 140 Y N 0.181 120.504 120.300 0.038 0.000 2.477 140 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 140 Y C 0.285 176.202 175.900 0.028 0.000 0.981 140 Y CA -0.645 57.480 58.100 0.041 0.000 1.033 140 Y CB 1.848 40.345 38.460 0.061 0.000 1.245 140 Y HN 0.789 nan 8.280 nan 0.000 0.455 141 E N 1.514 121.814 120.200 0.167 0.000 2.338 141 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 141 E C -1.230 175.440 176.600 0.118 0.000 1.029 141 E CA -0.339 56.128 56.400 0.110 0.000 0.872 141 E CB 0.881 30.628 29.700 0.078 0.000 1.015 141 E HN 0.467 nan 8.360 nan 0.000 0.417 142 V N 5.223 125.188 119.914 0.085 0.000 2.320 142 V HA 0.115 4.235 4.120 -0.000 0.000 0.265 142 V C 0.952 177.050 176.094 0.007 0.000 1.048 142 V CA 0.219 62.547 62.300 0.046 0.000 0.865 142 V CB 0.535 32.381 31.823 0.038 0.000 1.043 142 V HN 0.927 nan 8.190 nan 0.000 0.474 143 T N -0.659 113.893 114.554 -0.003 0.000 2.992 143 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 143 T C 0.958 175.631 174.700 -0.045 0.000 0.938 143 T CA 0.406 62.496 62.100 -0.017 0.000 0.895 143 T CB 0.384 69.260 68.868 0.013 0.000 1.221 143 T HN 0.480 nan 8.240 nan 0.000 0.512 144 S N 4.001 119.666 115.700 -0.059 0.000 2.516 144 S HA 0.231 4.701 4.470 -0.000 0.000 0.282 144 S C -1.253 173.262 174.600 -0.143 0.000 1.286 144 S CA -1.206 56.947 58.200 -0.077 0.000 1.066 144 S CB 0.892 64.061 63.200 -0.051 0.000 0.884 144 S HN 0.180 nan 8.310 nan 0.000 0.491 145 P HA -0.039 nan 4.420 nan 0.000 0.231 145 P C 0.399 177.594 177.300 -0.175 0.000 1.158 145 P CA 0.788 63.816 63.100 -0.120 0.000 0.763 145 P CB 0.061 31.719 31.700 -0.070 0.000 0.805 146 K N -0.103 120.161 120.400 -0.228 0.000 2.365 146 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 146 K C 1.730 177.862 176.600 -0.780 0.000 1.045 146 K CA 1.178 57.252 56.287 -0.355 0.000 0.962 146 K CB -0.049 32.336 32.500 -0.191 0.000 0.759 146 K HN 0.176 nan 8.250 nan 0.000 0.469 147 V N -2.285 117.205 119.914 -0.707 0.000 3.485 147 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 147 V C 0.295 176.203 176.094 -0.310 0.000 1.495 147 V CA -0.570 61.258 62.300 -0.787 0.000 1.018 147 V CB -0.324 31.016 31.823 -0.805 0.000 0.818 147 V HN 0.141 nan 8.190 nan 0.000 0.436 148 I N -2.758 117.666 120.570 -0.243 0.000 3.042 148 I HA 0.820 4.989 4.170 -0.000 0.000 0.310 148 I C -3.019 173.016 176.117 -0.137 0.000 1.117 148 I CA -2.805 58.396 61.300 -0.164 0.000 1.003 148 I CB 1.819 39.716 38.000 -0.171 0.000 1.228 148 I HN -0.192 nan 8.210 nan 0.000 0.443 149 P HA 0.176 nan 4.420 nan 0.000 0.268 149 P C -0.186 177.066 177.300 -0.080 0.000 1.205 149 P CA 0.000 63.046 63.100 -0.090 0.000 0.771 149 P CB 0.681 32.331 31.700 -0.084 0.000 0.858 150 E N 0.879 121.044 120.200 -0.057 0.000 2.150 150 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 150 E C 0.290 176.875 176.600 -0.025 0.000 0.985 150 E CA 1.144 57.520 56.400 -0.040 0.000 0.814 150 E CB 0.054 29.736 29.700 -0.030 0.000 0.752 150 E HN 0.540 nan 8.360 nan 0.000 0.466 151 Q N 1.044 120.832 119.800 -0.021 0.000 2.788 151 Q HA 0.210 4.550 4.340 -0.000 0.000 0.261 151 Q C -2.434 173.569 176.000 0.005 0.000 1.029 151 Q CA -1.663 54.139 55.803 -0.001 0.000 0.848 151 Q CB 1.461 30.201 28.738 0.005 0.000 1.185 151 Q HN 0.095 nan 8.270 nan 0.000 0.482 152 P HA 0.013 nan 4.420 nan 0.000 0.271 152 P C -0.255 177.110 177.300 0.108 0.000 1.218 152 P CA -0.289 62.817 63.100 0.010 0.000 0.780 152 P CB 0.916 32.561 31.700 -0.092 0.000 0.901 153 E N 4.130 124.395 120.200 0.108 0.000 2.493 153 E HA -0.026 4.324 4.350 -0.000 0.000 0.255 153 E C -1.576 175.157 176.600 0.221 0.000 0.999 153 E CA -1.012 55.477 56.400 0.149 0.000 0.934 153 E CB -0.007 29.793 29.700 0.166 0.000 0.940 153 E HN 0.277 nan 8.360 nan 0.000 0.473 154 P HA -0.179 nan 4.420 nan 0.000 0.215 154 P C 0.792 178.055 177.300 -0.061 0.000 1.157 154 P CA 2.005 65.121 63.100 0.026 0.000 0.874 154 P CB 0.055 31.756 31.700 0.001 0.000 0.790 155 T N -6.130 108.445 114.554 0.034 0.000 3.107 155 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 155 T C 0.369 175.135 174.700 0.112 0.000 1.096 155 T CA -0.039 62.069 62.100 0.013 0.000 1.012 155 T CB -0.681 68.190 68.868 0.004 0.000 0.977 155 T HN -0.144 nan 8.240 nan 0.000 0.527 156 F N 1.420 121.417 119.950 0.078 0.000 2.761 156 F HA 0.477 5.004 4.527 -0.000 0.000 0.367 156 F C 0.103 175.993 175.800 0.149 0.000 1.386 156 F CA -2.808 55.258 58.000 0.111 0.000 1.177 156 F CB -0.055 38.998 39.000 0.089 0.000 1.092 156 F HN -0.007 nan 8.300 nan 0.000 0.517 157 Y N 0.080 120.401 120.300 0.036 0.000 2.333 157 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 157 Y C 2.462 178.247 175.900 -0.191 0.000 1.144 157 Y CA 1.293 59.195 58.100 -0.330 0.000 1.228 157 Y CB -0.888 36.951 38.460 -1.035 0.000 0.985 157 Y HN 0.310 nan 8.280 nan 0.000 0.542 158 G N -0.586 108.425 108.800 0.351 0.000 2.450 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 158 G C 1.932 177.038 174.900 0.342 0.000 1.130 158 G CA 0.911 46.316 45.100 0.508 0.000 0.760 158 G HN 0.321 nan 8.290 nan 0.000 0.557 159 R N -0.049 120.578 120.500 0.212 0.000 2.057 159 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 159 R C 2.481 178.691 176.300 -0.150 0.000 1.136 159 R CA 1.016 57.028 56.100 -0.148 0.000 0.968 159 R CB -0.132 29.686 30.300 -0.803 0.000 0.863 159 R HN 0.178 nan 8.270 nan 0.000 0.433 160 E N 0.296 120.410 120.200 -0.143 0.000 2.077 160 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 160 E C 1.624 178.102 176.600 -0.203 0.000 0.989 160 E CA 1.248 57.534 56.400 -0.190 0.000 0.800 160 E CB 0.059 29.617 29.700 -0.236 0.000 0.746 160 E HN 0.379 nan 8.360 nan 0.000 0.452 161 M N -0.416 119.067 119.600 -0.196 0.000 2.313 161 M HA 0.146 4.626 4.480 -0.000 0.000 0.273 161 M C 1.380 177.719 176.300 0.065 0.000 1.049 161 M CA 0.051 55.270 55.300 -0.134 0.000 1.004 161 M CB 0.981 33.427 32.600 -0.256 0.000 1.461 161 M HN -0.105 nan 8.290 nan 0.000 0.514 162 V N -0.926 119.043 119.914 0.091 0.000 3.442 162 V HA 0.290 4.410 4.120 -0.000 0.000 0.205 162 V C 2.223 178.322 176.094 0.008 0.000 1.320 162 V CA 1.009 63.390 62.300 0.135 0.000 1.306 162 V CB -0.668 31.332 31.823 0.295 0.000 1.267 162 V HN 0.267 nan 8.190 nan 0.000 0.538 163 A N 0.495 123.278 122.820 -0.062 0.000 1.873 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 163 A C 2.095 179.537 177.584 -0.237 0.000 1.193 163 A CA 2.366 54.233 52.037 -0.282 0.000 0.629 163 A CB -0.643 18.123 19.000 -0.390 0.000 0.826 163 A HN 0.491 nan 8.150 nan 0.000 0.447 164 I N 0.308 120.775 120.570 -0.172 0.000 2.113 164 I HA -0.157 4.013 4.170 -0.000 0.000 0.238 164 I C -0.349 175.732 176.117 -0.060 0.000 1.070 164 I CA 1.698 62.913 61.300 -0.142 0.000 1.332 164 I CB -1.108 36.830 38.000 -0.104 0.000 1.044 164 I HN 0.274 nan 8.210 nan 0.000 0.402 165 P HA -0.140 nan 4.420 nan 0.000 0.220 165 P C 1.712 179.002 177.300 -0.016 0.000 1.148 165 P CA 1.854 64.956 63.100 0.004 0.000 0.803 165 P CB -0.190 31.480 31.700 -0.051 0.000 0.782 166 S N 0.454 116.121 115.700 -0.055 0.000 2.383 166 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 166 S C 2.223 176.752 174.600 -0.118 0.000 1.030 166 S CA 1.337 59.492 58.200 -0.074 0.000 1.002 166 S CB -1.398 61.740 63.200 -0.104 0.000 0.829 166 S HN 0.159 nan 8.310 nan 0.000 0.467 167 A N 1.678 124.387 122.820 -0.185 0.000 1.929 167 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 167 A C 2.143 179.599 177.584 -0.214 0.000 1.176 167 A CA 1.179 53.071 52.037 -0.242 0.000 0.628 167 A CB -0.989 17.812 19.000 -0.331 0.000 0.816 167 A HN 0.695 nan 8.150 nan 0.000 0.444 168 H N -0.023 118.975 119.070 -0.121 0.000 2.353 168 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 168 H C 2.066 177.399 175.328 0.009 0.000 1.090 168 H CA 1.722 57.716 56.048 -0.090 0.000 1.327 168 H CB -0.284 29.330 29.762 -0.247 0.000 1.383 168 H HN 0.416 nan 8.280 nan 0.000 0.508 169 L N 0.157 121.445 121.223 0.108 0.000 2.046 169 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 169 L C 2.908 179.801 176.870 0.038 0.000 1.077 169 L CA 0.951 55.852 54.840 0.102 0.000 0.747 169 L CB -0.507 41.591 42.059 0.065 0.000 0.896 169 L HN 0.193 nan 8.230 nan 0.000 0.432 170 A N -0.041 122.765 122.820 -0.024 0.000 2.019 170 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 170 A C 2.324 179.891 177.584 -0.029 0.000 1.164 170 A CA 1.641 53.645 52.037 -0.054 0.000 0.644 170 A CB -0.556 18.381 19.000 -0.104 0.000 0.805 170 A HN 0.411 nan 8.150 nan 0.000 0.449 171 A N -2.044 120.772 122.820 -0.006 0.000 2.238 171 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 171 A C 1.702 179.317 177.584 0.051 0.000 1.177 171 A CA 1.166 53.211 52.037 0.013 0.000 0.804 171 A CB -0.756 18.249 19.000 0.009 0.000 0.823 171 A HN 1.849 nan 8.150 nan 0.000 0.482 172 G N -1.687 107.151 108.800 0.063 0.000 2.144 172 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 172 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 172 G C 0.058 175.000 174.900 0.070 0.000 0.988 172 G CA -0.051 45.077 45.100 0.046 0.000 0.659 172 G HN 0.704 nan 8.290 nan 0.000 0.522 173 F N 2.776 122.727 119.950 0.000 0.000 2.602 173 F HA 0.470 4.997 4.527 -0.000 0.000 0.385 173 F C -1.352 174.424 175.800 -0.040 0.000 1.063 173 F CA -1.381 56.612 58.000 -0.012 0.000 1.233 173 F CB 0.603 39.608 39.000 0.007 0.000 1.067 173 F HN 0.002 nan 8.300 nan 0.000 0.564 174 P HA -0.079 nan 4.420 nan 0.000 0.262 174 P C 0.575 177.787 177.300 -0.147 0.000 1.199 174 P CA 0.039 62.956 63.100 -0.306 0.000 0.763 174 P CB 0.696 32.142 31.700 -0.424 0.000 0.790 175 L N 4.662 125.846 121.223 -0.065 0.000 2.043 175 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 175 L C 1.987 178.599 176.870 -0.429 0.000 1.075 175 L CA 2.592 57.388 54.840 -0.073 0.000 0.752 175 L CB -1.346 40.724 42.059 0.018 0.000 0.891 175 L HN 0.401 nan 8.230 nan 0.000 0.432 176 S N -1.860 113.497 115.700 -0.571 0.000 2.547 176 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 176 S C 1.483 175.781 174.600 -0.504 0.000 0.980 176 S CA 0.911 58.539 58.200 -0.953 0.000 0.941 176 S CB -0.636 62.316 63.200 -0.412 0.000 0.763 176 S HN 0.683 nan 8.310 nan 0.000 0.532 177 E N 0.968 121.009 120.200 -0.265 0.000 2.479 177 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 177 E C 1.752 178.472 176.600 0.200 0.000 1.049 177 E CA 0.426 56.787 56.400 -0.064 0.000 0.870 177 E CB 0.332 29.877 29.700 -0.258 0.000 0.944 177 E HN 0.645 nan 8.360 nan 0.000 0.492 178 V N -2.440 117.550 119.914 0.127 0.000 2.871 178 V HA 0.234 4.354 4.120 -0.000 0.000 0.256 178 V C 0.890 177.018 176.094 0.056 0.000 1.082 178 V CA 1.025 63.385 62.300 0.099 0.000 1.105 178 V CB -0.069 31.787 31.823 0.054 0.000 0.713 178 V HN 0.181 nan 8.190 nan 0.000 0.473 179 G N 0.684 109.527 108.800 0.072 0.000 2.344 179 G HA2 0.309 4.269 3.960 -0.000 0.000 0.282 179 G HA3 0.309 4.269 3.960 -0.000 0.000 0.282 179 G C -0.641 174.360 174.900 0.169 0.000 1.281 179 G CA -0.682 44.476 45.100 0.097 0.000 0.877 179 G HN 0.763 nan 8.290 nan 0.000 0.494 180 R N 0.025 120.619 120.500 0.157 0.000 2.641 180 R HA 0.531 4.871 4.340 -0.000 0.000 0.269 180 R C -2.535 173.908 176.300 0.239 0.000 1.074 180 R CA -0.940 55.266 56.100 0.175 0.000 1.133 180 R CB 0.346 30.705 30.300 0.099 0.000 1.029 180 R HN 0.247 nan 8.270 nan 0.000 0.488 181 P HA 0.052 nan 4.420 nan 0.000 0.271 181 P C -0.801 176.468 177.300 -0.052 0.000 1.216 181 P CA -0.043 63.043 63.100 -0.024 0.000 0.776 181 P CB 0.536 32.214 31.700 -0.036 0.000 0.881 182 L N 2.487 123.635 121.223 -0.126 0.000 2.309 182 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 182 L C 1.024 177.834 176.870 -0.101 0.000 1.036 182 L CA -0.598 54.180 54.840 -0.104 0.000 0.806 182 L CB 0.821 42.813 42.059 -0.112 0.000 1.220 182 L HN 0.330 nan 8.230 nan 0.000 0.429 183 E N 0.887 121.013 120.200 -0.123 0.000 2.392 183 E HA -0.060 4.290 4.350 -0.000 0.000 0.256 183 E C 0.081 176.612 176.600 -0.116 0.000 1.145 183 E CA -0.234 56.107 56.400 -0.098 0.000 0.929 183 E CB 0.969 30.616 29.700 -0.087 0.000 0.998 183 E HN 0.550 nan 8.360 nan 0.000 0.442 184 D N 0.597 121.008 120.400 0.019 0.000 2.123 184 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 184 D C 1.774 178.081 176.300 0.013 0.000 0.992 184 D CA 1.461 55.511 54.000 0.083 0.000 0.833 184 D CB 0.070 40.958 40.800 0.146 0.000 0.954 184 D HN 0.625 nan 8.370 nan 0.000 0.455 185 H N -0.190 118.895 119.070 0.025 0.000 2.521 185 H HA 0.046 4.602 4.556 -0.000 0.000 0.286 185 H C 1.139 176.469 175.328 0.003 0.000 1.034 185 H CA 1.001 57.055 56.048 0.010 0.000 1.278 185 H CB -0.202 29.566 29.762 0.010 0.000 1.386 185 H HN 0.324 nan 8.280 nan 0.000 0.567 186 E N 0.971 120.887 120.200 -0.473 0.000 2.481 186 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 186 E C 0.218 176.739 176.600 -0.131 0.000 1.047 186 E CA -0.053 56.172 56.400 -0.291 0.000 0.867 186 E CB 0.361 29.863 29.700 -0.329 0.000 0.858 186 E HN 0.520 nan 8.360 nan 0.000 0.513 187 I N 2.162 122.661 120.570 -0.118 0.000 2.312 187 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 187 I C 0.033 176.106 176.117 -0.074 0.000 1.031 187 I CA -0.681 60.554 61.300 -0.108 0.000 1.293 187 I CB 1.193 39.093 38.000 -0.168 0.000 1.403 187 I HN -0.238 nan 8.210 nan 0.000 0.484 188 V N 7.504 127.385 119.914 -0.055 0.000 2.655 188 V HA 0.150 4.270 4.120 -0.000 0.000 0.300 188 V C 0.506 176.563 176.094 -0.063 0.000 1.044 188 V CA 0.072 62.353 62.300 -0.030 0.000 1.095 188 V CB 0.377 32.198 31.823 -0.003 0.000 0.952 188 V HN 0.711 nan 8.190 nan 0.000 0.485 189 R N 3.263 123.726 120.500 -0.062 0.000 2.750 189 R HA 0.609 4.949 4.340 -0.000 0.000 0.281 189 R C -0.833 175.431 176.300 -0.059 0.000 0.972 189 R CA -0.611 55.400 56.100 -0.149 0.000 0.912 189 R CB 2.072 32.268 30.300 -0.173 0.000 1.187 189 R HN 0.666 nan 8.270 nan 0.000 0.464 190 F N -0.437 119.504 119.950 -0.016 0.000 2.378 190 F HA 0.505 5.031 4.527 -0.000 0.000 0.325 190 F C -0.127 175.667 175.800 -0.010 0.000 1.097 190 F CA -1.262 56.731 58.000 -0.011 0.000 1.079 190 F CB 0.534 39.526 39.000 -0.013 0.000 1.240 190 F HN 0.171 nan 8.300 nan 0.000 0.519 191 N N 1.806 120.685 118.700 0.298 0.000 2.422 191 N HA 0.232 4.972 4.740 -0.000 0.000 0.264 191 N C -0.740 174.948 175.510 0.297 0.000 1.063 191 N CA -0.376 52.789 53.050 0.192 0.000 0.959 191 N CB 0.964 39.516 38.487 0.107 0.000 1.087 191 N HN 0.595 nan 8.380 nan 0.000 0.483 192 R N 2.801 123.433 120.500 0.220 0.000 2.234 192 R HA 0.264 4.604 4.340 -0.000 0.000 0.324 192 R C -1.949 174.416 176.300 0.109 0.000 1.054 192 R CA -1.250 54.980 56.100 0.216 0.000 0.912 192 R CB 0.394 30.787 30.300 0.154 0.000 1.030 192 R HN 0.412 nan 8.270 nan 0.000 0.455 193 P HA 0.054 nan 4.420 nan 0.000 0.267 193 P C -1.052 176.277 177.300 0.047 0.000 1.209 193 P CA -0.160 62.971 63.100 0.052 0.000 0.763 193 P CB 1.121 32.842 31.700 0.035 0.000 0.816 194 A N 3.661 126.502 122.820 0.036 0.000 2.340 194 A HA 0.324 4.644 4.320 -0.000 0.000 0.268 194 A C 0.178 177.781 177.584 0.031 0.000 1.100 194 A CA -0.653 51.403 52.037 0.031 0.000 0.803 194 A CB 0.434 19.446 19.000 0.020 0.000 1.043 194 A HN 0.419 nan 8.150 nan 0.000 0.488 195 V N 2.966 122.901 119.914 0.034 0.000 2.479 195 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 195 V C 0.608 176.713 176.094 0.019 0.000 1.031 195 V CA 0.133 62.453 62.300 0.032 0.000 1.038 195 V CB 0.316 32.164 31.823 0.041 0.000 0.981 195 V HN 0.994 nan 8.190 nan 0.000 0.478 196 E N 4.371 124.582 120.200 0.017 0.000 2.204 196 E HA 0.538 4.888 4.350 -0.000 0.000 0.276 196 E C -0.643 175.962 176.600 0.007 0.000 0.974 196 E CA -0.940 55.467 56.400 0.011 0.000 0.815 196 E CB 1.700 31.406 29.700 0.011 0.000 1.119 196 E HN 0.609 nan 8.360 nan 0.000 0.393 197 Q N 1.504 121.306 119.800 0.003 0.000 2.256 197 Q HA 0.163 4.503 4.340 -0.000 0.000 0.254 197 Q C -1.313 174.688 176.000 0.001 0.000 0.916 197 Q CA -0.288 55.515 55.803 0.000 0.000 0.932 197 Q CB 1.127 29.863 28.738 -0.004 0.000 1.207 197 Q HN 0.524 nan 8.270 nan 0.000 0.426 198 D N 3.481 123.881 120.400 0.001 0.000 2.363 198 D HA 0.325 4.965 4.640 -0.000 0.000 0.258 198 D C 0.307 176.607 176.300 0.000 0.000 1.259 198 D CA 0.855 54.856 54.000 0.002 0.000 0.921 198 D CB 0.449 41.251 40.800 0.004 0.000 1.201 198 D HN 0.794 nan 8.370 nan 0.000 0.524 199 G N 4.139 112.939 108.800 -0.001 0.000 2.565 199 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 199 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 199 G C 0.630 175.528 174.900 -0.004 0.000 1.165 199 G CA 0.644 45.742 45.100 -0.002 0.000 0.977 199 G HN 0.554 nan 8.290 nan 0.000 0.546 200 E N 0.840 121.038 120.200 -0.004 0.000 2.501 200 E HA 0.623 4.972 4.350 -0.000 0.000 0.200 200 E C 0.859 177.456 176.600 -0.004 0.000 1.016 200 E CA 0.419 56.815 56.400 -0.005 0.000 0.921 200 E CB 0.503 30.199 29.700 -0.007 0.000 1.034 200 E HN 1.100 nan 8.360 nan 0.000 0.468 201 A N 1.515 124.334 122.820 -0.001 0.000 2.354 201 A HA 0.488 4.808 4.320 -0.000 0.000 0.269 201 A C -0.249 177.336 177.584 0.002 0.000 1.109 201 A CA -0.534 51.504 52.037 0.001 0.000 0.800 201 A CB 0.437 19.440 19.000 0.005 0.000 1.045 201 A HN 0.352 nan 8.150 nan 0.000 0.489 202 L N 2.505 123.730 121.223 0.002 0.000 2.275 202 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 202 L C -0.782 176.096 176.870 0.013 0.000 1.046 202 L CA -0.655 54.188 54.840 0.005 0.000 0.805 202 L CB 1.580 43.639 42.059 0.000 0.000 1.193 202 L HN 0.413 nan 8.230 nan 0.000 0.426 203 V N 2.941 122.865 119.914 0.016 0.000 2.409 203 V HA 0.765 4.885 4.120 -0.000 0.000 0.291 203 V C 0.433 176.542 176.094 0.025 0.000 1.020 203 V CA -0.217 62.095 62.300 0.020 0.000 0.848 203 V CB 1.119 32.953 31.823 0.017 0.000 0.990 203 V HN 0.972 nan 8.190 nan 0.000 0.430 204 G N 3.078 111.897 108.800 0.031 0.000 3.137 204 G HA2 0.732 4.692 3.960 -0.000 0.000 0.196 204 G HA3 0.732 4.692 3.960 -0.000 0.000 0.196 204 G C -1.327 173.593 174.900 0.033 0.000 1.135 204 G CA -0.451 44.670 45.100 0.035 0.000 0.803 204 G HN 0.626 nan 8.290 nan 0.000 0.619 205 V N -0.753 119.182 119.914 0.034 0.000 3.087 205 V HA 0.546 4.665 4.120 -0.000 0.000 0.306 205 V C -0.723 175.391 176.094 0.033 0.000 1.187 205 V CA -0.700 61.618 62.300 0.030 0.000 0.999 205 V CB 2.217 34.052 31.823 0.019 0.000 1.049 205 V HN 0.568 nan 8.190 nan 0.000 0.431 206 V N 4.926 124.861 119.914 0.036 0.000 2.446 206 V HA 0.156 4.276 4.120 -0.000 0.000 0.276 206 V C 1.421 177.529 176.094 0.024 0.000 1.030 206 V CA 1.045 63.369 62.300 0.040 0.000 1.033 206 V CB 0.896 32.744 31.823 0.042 0.000 0.993 206 V HN 1.112 nan 8.190 nan 0.000 0.477 207 S N 3.445 119.163 115.700 0.029 0.000 2.478 207 S HA 0.476 4.946 4.470 -0.000 0.000 0.222 207 S C 0.635 175.236 174.600 0.003 0.000 1.008 207 S CA 0.354 58.552 58.200 -0.003 0.000 0.928 207 S CB 0.307 63.476 63.200 -0.051 0.000 0.781 207 S HN 1.314 nan 8.310 nan 0.000 0.518 208 A N 0.643 123.476 122.820 0.021 0.000 2.590 208 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 208 A C -1.347 176.119 177.584 -0.197 0.000 1.050 208 A CA -0.819 51.172 52.037 -0.077 0.000 0.697 208 A CB 0.573 19.523 19.000 -0.083 0.000 1.277 208 A HN 0.171 nan 8.150 nan 0.000 0.411 209 I N 2.051 122.439 120.570 -0.304 0.000 2.325 209 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 209 I C -0.007 175.594 176.117 -0.861 0.000 1.019 209 I CA -0.113 60.895 61.300 -0.488 0.000 1.302 209 I CB 1.071 38.847 38.000 -0.372 0.000 1.401 209 I HN 0.751 nan 8.210 nan 0.000 0.485 210 D N 7.128 127.017 120.400 -0.852 0.000 2.435 210 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 210 D C 0.147 176.162 176.300 -0.475 0.000 1.215 210 D CA -0.014 53.459 54.000 -0.878 0.000 0.947 210 D CB 0.176 40.450 40.800 -0.877 0.000 1.048 210 D HN 0.285 nan 8.370 nan 0.000 0.512 211 H N 3.742 122.682 119.070 -0.216 0.000 2.551 211 H HA 0.203 4.759 4.556 -0.000 0.000 0.358 211 H C -1.435 173.652 175.328 -0.401 0.000 1.151 211 H CA -1.554 54.387 56.048 -0.177 0.000 1.374 211 H CB 0.733 30.430 29.762 -0.109 0.000 1.473 211 H HN 0.437 nan 8.280 nan 0.000 0.574 212 P HA 0.047 nan 4.420 nan 0.000 0.257 212 P C 0.415 177.535 177.300 -0.299 0.000 1.325 212 P CA 0.302 63.182 63.100 -0.368 0.000 0.850 212 P CB -0.060 31.362 31.700 -0.464 0.000 1.324 213 F N 0.240 120.219 119.950 0.048 0.000 2.473 213 F HA 0.326 4.853 4.527 -0.000 0.000 0.294 213 F C 1.880 177.470 175.800 -0.350 0.000 1.103 213 F CA 0.695 58.644 58.000 -0.086 0.000 1.442 213 F CB -1.173 37.728 39.000 -0.164 0.000 1.097 213 F HN 0.063 nan 8.300 nan 0.000 0.547 214 G N 1.203 109.691 108.800 -0.520 0.000 2.212 214 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.255 214 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.255 214 G C -0.197 174.443 174.900 -0.432 0.000 1.062 214 G CA -0.270 44.183 45.100 -1.079 0.000 0.815 214 G HN 0.278 nan 8.290 nan 0.000 0.497 215 N N -0.810 117.781 118.700 -0.182 0.000 2.483 215 N HA 0.500 5.240 4.740 -0.000 0.000 0.269 215 N C 0.215 175.688 175.510 -0.061 0.000 1.209 215 N CA -0.201 52.860 53.050 0.020 0.000 0.969 215 N CB 1.728 40.406 38.487 0.318 0.000 1.173 215 N HN 0.115 nan 8.380 nan 0.000 0.475 216 V N 1.622 121.580 119.914 0.072 0.000 2.370 216 V HA 0.297 4.417 4.120 -0.000 0.000 0.283 216 V C -0.690 175.563 176.094 0.265 0.000 1.023 216 V CA -0.761 61.571 62.300 0.053 0.000 0.857 216 V CB 0.667 32.493 31.823 0.005 0.000 0.985 216 V HN 0.507 nan 8.190 nan 0.000 0.443 217 W N 3.125 124.387 121.300 -0.064 0.000 2.520 217 W HA 0.679 5.338 4.660 -0.000 0.000 0.323 217 W C 0.621 177.089 176.519 -0.085 0.000 1.062 217 W CA -0.905 56.391 57.345 -0.082 0.000 1.215 217 W CB 1.720 31.137 29.460 -0.071 0.000 1.340 217 W HN 0.679 nan 8.180 nan 0.000 0.516 218 T N -0.702 113.916 114.554 0.107 0.000 2.937 218 T HA 0.260 4.610 4.350 -0.000 0.000 0.283 218 T C 0.684 175.392 174.700 0.013 0.000 1.012 218 T CA -0.753 61.379 62.100 0.054 0.000 0.997 218 T CB 1.351 70.246 68.868 0.046 0.000 1.136 218 T HN 0.386 nan 8.240 nan 0.000 0.551 219 N N 0.175 118.894 118.700 0.031 0.000 2.314 219 N HA 0.071 4.811 4.740 -0.000 0.000 0.200 219 N C -0.075 175.616 175.510 0.302 0.000 1.135 219 N CA -0.289 52.803 53.050 0.070 0.000 0.835 219 N CB -0.508 37.996 38.487 0.028 0.000 0.989 219 N HN 0.710 nan 8.380 nan 0.000 0.478 220 I N 1.829 122.542 120.570 0.238 0.000 2.347 220 I HA 0.036 4.206 4.170 -0.000 0.000 0.294 220 I C 0.792 176.994 176.117 0.142 0.000 1.090 220 I CA -0.395 60.998 61.300 0.155 0.000 1.314 220 I CB 0.058 38.089 38.000 0.051 0.000 1.423 220 I HN 0.150 nan 8.210 nan 0.000 0.503 221 H N 6.575 125.601 119.070 -0.075 0.000 2.547 221 H HA 0.159 4.715 4.556 -0.000 0.000 0.362 221 H C 1.275 176.414 175.328 -0.315 0.000 1.181 221 H CA -0.219 55.568 56.048 -0.434 0.000 1.376 221 H CB 1.237 30.694 29.762 -0.508 0.000 1.488 221 H HN 0.619 nan 8.280 nan 0.000 0.583 222 R N 0.859 120.790 120.500 -0.947 0.000 2.159 222 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 222 R C 1.966 178.060 176.300 -0.343 0.000 1.136 222 R CA 2.933 58.646 56.100 -0.644 0.000 0.951 222 R CB -0.791 29.064 30.300 -0.741 0.000 0.876 222 R HN 0.823 nan 8.270 nan 0.000 0.440 223 T N -1.375 113.079 114.554 -0.167 0.000 2.803 223 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 223 T C 1.416 176.094 174.700 -0.038 0.000 1.052 223 T CA 1.606 63.697 62.100 -0.014 0.000 1.136 223 T CB -0.372 68.554 68.868 0.096 0.000 0.864 223 T HN 0.305 nan 8.240 nan 0.000 0.467 224 D N 1.344 121.728 120.400 -0.028 0.000 2.144 224 D HA 0.036 4.676 4.640 -0.000 0.000 0.200 224 D C 2.167 178.429 176.300 -0.064 0.000 0.978 224 D CA 0.830 54.810 54.000 -0.033 0.000 0.833 224 D CB -0.179 40.618 40.800 -0.005 0.000 0.961 224 D HN 0.413 nan 8.370 nan 0.000 0.470 225 L N 0.727 121.885 121.223 -0.108 0.000 2.072 225 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 225 L C 2.344 179.147 176.870 -0.112 0.000 1.079 225 L CA 0.918 55.687 54.840 -0.119 0.000 0.752 225 L CB -0.347 41.610 42.059 -0.169 0.000 0.906 225 L HN -0.067 nan 8.230 nan 0.000 0.436 226 E N 0.407 120.532 120.200 -0.125 0.000 2.118 226 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 226 E C 2.092 178.647 176.600 -0.075 0.000 0.992 226 E CA 1.230 57.566 56.400 -0.107 0.000 0.804 226 E CB -0.031 29.602 29.700 -0.112 0.000 0.741 226 E HN 0.286 nan 8.360 nan 0.000 0.458 227 K N 0.189 120.551 120.400 -0.064 0.000 2.362 227 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 227 K C 1.454 178.029 176.600 -0.041 0.000 1.046 227 K CA 1.002 57.261 56.287 -0.047 0.000 0.952 227 K CB 0.110 32.587 32.500 -0.039 0.000 0.753 227 K HN 0.074 nan 8.250 nan 0.000 0.466 228 A N -0.426 122.366 122.820 -0.047 0.000 2.348 228 A HA 0.297 4.617 4.320 -0.000 0.000 0.224 228 A C 1.191 178.750 177.584 -0.041 0.000 1.227 228 A CA 0.466 52.480 52.037 -0.039 0.000 0.885 228 A CB 0.053 19.031 19.000 -0.036 0.000 0.933 228 A HN 0.419 nan 8.150 nan 0.000 0.506 229 G N -0.209 108.561 108.800 -0.051 0.000 2.168 229 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 229 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 229 G C 0.171 175.036 174.900 -0.059 0.000 0.977 229 G CA 0.380 45.449 45.100 -0.052 0.000 0.659 229 G HN 0.518 nan 8.290 nan 0.000 0.533 230 I N 1.973 122.501 120.570 -0.070 0.000 2.494 230 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 230 I C 1.262 177.308 176.117 -0.117 0.000 1.106 230 I CA 0.671 61.925 61.300 -0.077 0.000 1.369 230 I CB 0.499 38.455 38.000 -0.073 0.000 1.410 230 I HN 0.189 nan 8.210 nan 0.000 0.523 231 G N 4.924 113.666 108.800 -0.098 0.000 2.644 231 G HA2 0.461 4.421 3.960 -0.000 0.000 0.307 231 G HA3 0.461 4.421 3.960 -0.000 0.000 0.307 231 G C -1.057 173.802 174.900 -0.067 0.000 1.250 231 G CA -0.588 44.430 45.100 -0.137 0.000 0.996 231 G HN 0.263 nan 8.290 nan 0.000 0.489 232 Y N 0.068 120.338 120.300 -0.051 0.000 2.904 232 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 232 Y C 1.742 177.623 175.900 -0.032 0.000 1.263 232 Y CA 1.672 59.746 58.100 -0.043 0.000 1.547 232 Y CB 0.738 39.171 38.460 -0.045 0.000 1.272 232 Y HN 1.130 nan 8.280 nan 0.000 0.596 233 G N 0.869 109.762 108.800 0.155 0.000 2.279 233 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.223 233 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.223 233 G C 0.384 175.313 174.900 0.048 0.000 1.015 233 G CA -0.241 44.903 45.100 0.073 0.000 0.621 233 G HN 1.131 nan 8.290 nan 0.000 0.506 234 A N 1.337 124.181 122.820 0.041 0.000 2.548 234 A HA 0.543 4.863 4.320 -0.000 0.000 0.247 234 A C 0.848 178.448 177.584 0.026 0.000 1.067 234 A CA 0.407 52.457 52.037 0.021 0.000 0.757 234 A CB 0.012 19.015 19.000 0.003 0.000 0.996 234 A HN 0.539 nan 8.150 nan 0.000 0.504 235 R N 1.836 122.349 120.500 0.022 0.000 2.401 235 R HA 0.344 4.684 4.340 -0.000 0.000 0.299 235 R C -0.800 175.515 176.300 0.025 0.000 1.064 235 R CA 0.214 56.330 56.100 0.026 0.000 1.000 235 R CB 0.238 30.551 30.300 0.023 0.000 0.973 235 R HN 0.661 nan 8.270 nan 0.000 0.438 236 L N 2.939 124.182 121.223 0.033 0.000 2.346 236 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 236 L C 0.129 177.027 176.870 0.047 0.000 1.007 236 L CA -0.883 53.977 54.840 0.033 0.000 0.818 236 L CB 2.004 44.081 42.059 0.030 0.000 1.284 236 L HN 0.433 nan 8.230 nan 0.000 0.424 237 R N 2.986 123.511 120.500 0.041 0.000 2.229 237 R HA 0.560 4.900 4.340 -0.000 0.000 0.332 237 R C -1.446 174.893 176.300 0.064 0.000 0.989 237 R CA -0.434 55.696 56.100 0.051 0.000 0.842 237 R CB 0.912 31.228 30.300 0.027 0.000 1.119 237 R HN 0.578 nan 8.270 nan 0.000 0.456 238 L N 4.529 125.819 121.223 0.112 0.000 2.316 238 L HA 0.465 4.805 4.340 -0.000 0.000 0.280 238 L C -1.115 175.867 176.870 0.188 0.000 1.006 238 L CA -0.343 54.575 54.840 0.130 0.000 0.836 238 L CB 2.026 44.161 42.059 0.127 0.000 1.221 238 L HN 0.686 nan 8.230 nan 0.000 0.418 239 T N 5.682 120.307 114.554 0.118 0.000 2.794 239 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 239 T C -0.237 174.534 174.700 0.119 0.000 0.987 239 T CA -0.378 61.776 62.100 0.091 0.000 0.993 239 T CB 1.291 70.175 68.868 0.027 0.000 0.939 239 T HN 0.364 nan 8.240 nan 0.000 0.449 240 L N 2.331 123.646 121.223 0.153 0.000 2.346 240 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 240 L C 0.610 177.538 176.870 0.097 0.000 1.007 240 L CA -0.796 54.137 54.840 0.154 0.000 0.818 240 L CB 1.360 43.571 42.059 0.254 0.000 1.284 240 L HN 0.664 nan 8.230 nan 0.000 0.424 241 D N 1.932 122.380 120.400 0.079 0.000 2.955 241 D HA -0.215 4.425 4.640 -0.000 0.000 0.226 241 D C 1.156 177.477 176.300 0.035 0.000 1.178 241 D CA 1.590 55.624 54.000 0.058 0.000 0.808 241 D CB -0.593 40.248 40.800 0.068 0.000 1.099 241 D HN 1.057 nan 8.370 nan 0.000 0.421 242 G N -2.249 106.569 108.800 0.029 0.000 2.284 242 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 242 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 242 G C 1.124 176.021 174.900 -0.004 0.000 0.997 242 G CA 1.623 46.731 45.100 0.013 0.000 0.621 242 G HN 1.406 nan 8.290 nan 0.000 0.534 243 V N -2.768 117.138 119.914 -0.012 0.000 3.251 243 V HA 0.536 4.656 4.120 -0.000 0.000 0.239 243 V C 1.263 177.304 176.094 -0.089 0.000 1.332 243 V CA 0.468 62.745 62.300 -0.039 0.000 1.224 243 V CB -0.071 31.737 31.823 -0.025 0.000 1.004 243 V HN 0.303 nan 8.190 nan 0.000 0.464 244 L N 4.755 125.918 121.223 -0.099 0.000 2.363 244 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 244 L C -2.423 174.218 176.870 -0.381 0.000 1.106 244 L CA -1.224 53.465 54.840 -0.252 0.000 0.859 244 L CB 0.439 42.397 42.059 -0.168 0.000 1.223 244 L HN 0.254 nan 8.230 nan 0.000 0.446 245 P HA 0.558 nan 4.420 nan 0.000 0.285 245 P C -1.125 175.731 177.300 -0.740 0.000 1.280 245 P CA -0.528 62.347 63.100 -0.375 0.000 0.862 245 P CB 1.447 33.033 31.700 -0.190 0.000 1.153 246 F N -1.004 118.939 119.950 -0.012 0.000 2.599 246 F HA 0.487 5.014 4.527 0.000 0.000 0.311 246 F C 0.312 176.114 175.800 0.004 0.000 1.076 246 F CA -0.558 57.438 58.000 -0.006 0.000 0.937 246 F CB 2.401 41.404 39.000 0.005 0.000 1.282 246 F HN 0.173 nan 8.300 nan 0.000 0.460 247 E N 1.286 121.602 120.200 0.193 0.000 2.246 247 E HA 0.818 5.168 4.350 -0.000 0.000 0.266 247 E C -1.358 175.308 176.600 0.110 0.000 0.880 247 E CA -0.918 55.551 56.400 0.114 0.000 0.762 247 E CB 2.444 32.181 29.700 0.062 0.000 1.180 247 E HN 0.747 nan 8.360 nan 0.000 0.416 248 A N 3.430 126.303 122.820 0.089 0.000 2.597 248 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 248 A C -2.881 174.740 177.584 0.061 0.000 1.057 248 A CA -1.303 50.779 52.037 0.075 0.000 0.674 248 A CB 1.325 20.376 19.000 0.086 0.000 1.278 248 A HN 0.362 nan 8.150 nan 0.000 0.416 249 P HA 0.340 nan 4.420 nan 0.000 0.271 249 P C -0.383 176.958 177.300 0.069 0.000 1.218 249 P CA -0.175 62.956 63.100 0.051 0.000 0.780 249 P CB 0.642 32.366 31.700 0.041 0.000 0.901 250 L N 3.687 124.958 121.223 0.081 0.000 2.477 250 L HA 0.244 4.583 4.340 -0.000 0.000 0.272 250 L C 0.244 177.235 176.870 0.201 0.000 1.157 250 L CA 1.058 55.975 54.840 0.128 0.000 0.889 250 L CB -0.394 41.720 42.059 0.092 0.000 1.158 250 L HN 0.550 nan 8.230 nan 0.000 0.473 251 T N 1.972 116.628 114.554 0.170 0.000 2.907 251 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 251 T C -2.120 172.520 174.700 -0.099 0.000 1.043 251 T CA -1.762 60.334 62.100 -0.007 0.000 1.003 251 T CB 1.662 70.495 68.868 -0.059 0.000 1.084 251 T HN 0.324 nan 8.240 nan 0.000 0.483 252 P HA 0.044 nan 4.420 nan 0.000 0.216 252 P C 0.581 177.727 177.300 -0.256 0.000 1.150 252 P CA 1.155 63.968 63.100 -0.477 0.000 0.837 252 P CB 0.176 31.520 31.700 -0.592 0.000 0.786 253 T N -4.303 110.061 114.554 -0.317 0.000 2.754 253 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 253 T C 0.135 174.543 174.700 -0.488 0.000 1.205 253 T CA -0.648 61.143 62.100 -0.515 0.000 1.009 253 T CB 0.001 68.668 68.868 -0.336 0.000 1.368 253 T HN -0.334 nan 8.240 nan 0.000 0.509 254 F N 1.303 121.066 119.950 -0.312 0.000 2.075 254 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 254 F C 2.839 178.550 175.800 -0.149 0.000 1.113 254 F CA 1.430 59.268 58.000 -0.269 0.000 1.218 254 F CB -1.089 37.734 39.000 -0.295 0.000 0.984 254 F HN 0.645 nan 8.300 nan 0.000 0.472 255 A N 0.048 122.907 122.820 0.064 0.000 2.076 255 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 255 A C 1.711 179.288 177.584 -0.011 0.000 1.160 255 A CA 1.877 53.925 52.037 0.019 0.000 0.653 255 A CB -0.888 18.114 19.000 0.004 0.000 0.801 255 A HN 0.346 nan 8.150 nan 0.000 0.455 256 D N 0.202 120.577 120.400 -0.042 0.000 2.351 256 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 256 D C 1.857 178.147 176.300 -0.017 0.000 0.968 256 D CA 1.084 55.056 54.000 -0.046 0.000 0.899 256 D CB -0.256 40.493 40.800 -0.084 0.000 0.907 256 D HN 0.509 nan 8.370 nan 0.000 0.514 257 A N 0.056 122.878 122.820 0.002 0.000 2.119 257 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 257 A C 1.690 179.287 177.584 0.021 0.000 1.153 257 A CA 1.484 53.535 52.037 0.023 0.000 0.692 257 A CB -0.193 18.833 19.000 0.044 0.000 0.799 257 A HN 0.336 nan 8.150 nan 0.000 0.458 258 G N -0.653 108.155 108.800 0.013 0.000 2.848 258 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 258 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 258 G C -0.305 174.604 174.900 0.015 0.000 1.374 258 G CA -0.060 45.047 45.100 0.011 0.000 0.982 258 G HN 0.384 nan 8.290 nan 0.000 0.563 259 E N 1.068 121.279 120.200 0.019 0.000 2.437 259 E HA 0.274 4.623 4.350 -0.000 0.000 0.263 259 E C 1.007 177.621 176.600 0.022 0.000 1.030 259 E CA -0.070 56.342 56.400 0.020 0.000 0.934 259 E CB 0.414 30.128 29.700 0.023 0.000 0.943 259 E HN 0.470 nan 8.360 nan 0.000 0.444 260 I N 1.348 121.929 120.570 0.018 0.000 2.826 260 I HA -0.114 4.056 4.170 -0.000 0.000 0.295 260 I C 1.597 177.731 176.117 0.028 0.000 1.213 260 I CA 1.594 62.904 61.300 0.016 0.000 1.436 260 I CB 0.012 38.018 38.000 0.009 0.000 1.348 260 I HN 0.820 nan 8.210 nan 0.000 0.570 261 G N 4.074 112.894 108.800 0.033 0.000 2.258 261 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.233 261 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.233 261 G C 0.293 175.234 174.900 0.068 0.000 1.006 261 G CA -0.478 44.654 45.100 0.053 0.000 0.620 261 G HN 0.554 nan 8.290 nan 0.000 0.511 262 N N 1.334 120.069 118.700 0.059 0.000 2.479 262 N HA 0.351 5.091 4.740 -0.000 0.000 0.257 262 N C 0.798 176.352 175.510 0.074 0.000 1.232 262 N CA -0.237 52.853 53.050 0.067 0.000 0.920 262 N CB 0.419 38.938 38.487 0.053 0.000 1.105 262 N HN 0.213 nan 8.380 nan 0.000 0.444 263 I N 1.369 121.991 120.570 0.086 0.000 2.598 263 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 263 I C 0.664 176.831 176.117 0.082 0.000 1.140 263 I CA -0.292 61.056 61.300 0.079 0.000 1.420 263 I CB -0.761 37.305 38.000 0.110 0.000 1.387 263 I HN 0.390 nan 8.210 nan 0.000 0.553 264 A N 8.327 131.209 122.820 0.103 0.000 2.331 264 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 264 A C -0.407 177.302 177.584 0.207 0.000 1.138 264 A CA -0.565 51.550 52.037 0.129 0.000 0.790 264 A CB 0.946 20.008 19.000 0.104 0.000 1.206 264 A HN 0.625 nan 8.150 nan 0.000 0.470 265 I N 3.060 123.736 120.570 0.175 0.000 2.378 265 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 265 I C -0.524 175.712 176.117 0.198 0.000 0.992 265 I CA -0.579 60.814 61.300 0.156 0.000 1.154 265 I CB 1.294 39.334 38.000 0.066 0.000 1.315 265 I HN 0.851 nan 8.210 nan 0.000 0.448 266 Y N 4.171 124.448 120.300 -0.039 0.000 2.728 266 Y HA 0.717 5.267 4.550 -0.000 0.000 0.330 266 Y C -1.791 174.067 175.900 -0.069 0.000 1.234 266 Y CA -1.436 56.631 58.100 -0.054 0.000 1.070 266 Y CB 1.186 39.528 38.460 -0.196 0.000 1.300 266 Y HN 0.224 nan 8.280 nan 0.000 0.467 267 L N 3.556 124.770 121.223 -0.015 0.000 2.282 267 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 267 L C -0.463 176.356 176.870 -0.085 0.000 1.033 267 L CA -0.796 53.937 54.840 -0.178 0.000 0.807 267 L CB 1.138 43.101 42.059 -0.161 0.000 1.209 267 L HN 0.837 nan 8.230 nan 0.000 0.423 268 N N 0.707 119.237 118.700 -0.283 0.000 2.327 268 N HA -0.019 4.721 4.740 -0.000 0.000 0.257 268 N C 0.880 176.331 175.510 -0.100 0.000 1.281 268 N CA -0.133 52.831 53.050 -0.142 0.000 0.942 268 N CB 0.330 38.475 38.487 -0.570 0.000 1.199 268 N HN 0.499 nan 8.380 nan 0.000 0.532 269 S N -1.657 114.029 115.700 -0.022 0.000 2.603 269 S HA 0.041 4.511 4.470 -0.000 0.000 0.229 269 S C 0.919 175.540 174.600 0.034 0.000 0.972 269 S CA 0.115 58.341 58.200 0.042 0.000 0.935 269 S CB -0.342 62.936 63.200 0.130 0.000 0.769 269 S HN 0.589 nan 8.310 nan 0.000 0.536 270 R N 0.090 120.550 120.500 -0.067 0.000 2.397 270 R HA 0.408 4.748 4.340 -0.000 0.000 0.241 270 R C 1.331 177.657 176.300 0.043 0.000 0.914 270 R CA 0.486 56.610 56.100 0.041 0.000 1.071 270 R CB 0.538 30.870 30.300 0.053 0.000 1.116 270 R HN 0.460 nan 8.270 nan 0.000 0.524 271 G N -0.309 108.410 108.800 -0.135 0.000 2.144 271 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 271 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 271 G C -0.490 174.021 174.900 -0.647 0.000 0.988 271 G CA -0.479 44.384 45.100 -0.396 0.000 0.659 271 G HN 0.247 nan 8.290 nan 0.000 0.522 272 Y N -0.906 119.177 120.300 -0.362 0.000 2.409 272 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 272 Y C 0.618 176.281 175.900 -0.394 0.000 1.033 272 Y CA -1.244 56.657 58.100 -0.331 0.000 1.094 272 Y CB 1.592 39.892 38.460 -0.266 0.000 1.210 272 Y HN 0.193 nan 8.280 nan 0.000 0.456 273 L N 2.795 123.926 121.223 -0.152 0.000 2.601 273 L HA 0.139 4.479 4.340 -0.000 0.000 0.277 273 L C -0.355 176.364 176.870 -0.251 0.000 1.219 273 L CA 1.138 55.855 54.840 -0.206 0.000 0.915 273 L CB -0.280 41.710 42.059 -0.115 0.000 1.160 273 L HN 0.643 nan 8.230 nan 0.000 0.494 274 S N 5.169 120.593 115.700 -0.460 0.000 2.651 274 S HA 0.726 5.196 4.470 -0.000 0.000 0.279 274 S C -1.083 173.280 174.600 -0.395 0.000 1.148 274 S CA -0.617 57.286 58.200 -0.494 0.000 0.837 274 S CB 1.797 64.455 63.200 -0.904 0.000 1.138 274 S HN 0.691 nan 8.310 nan 0.000 0.478 275 I N 0.703 121.227 120.570 -0.076 0.000 2.752 275 I HA 0.785 4.955 4.170 -0.000 0.000 0.295 275 I C -1.308 174.933 176.117 0.206 0.000 1.219 275 I CA -0.394 60.946 61.300 0.066 0.000 1.030 275 I CB 1.606 39.538 38.000 -0.112 0.000 1.259 275 I HN 0.881 nan 8.210 nan 0.000 0.423 276 A N 6.750 129.720 122.820 0.250 0.000 2.588 276 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 276 A C -1.476 176.169 177.584 0.101 0.000 1.136 276 A CA -0.819 51.348 52.037 0.216 0.000 0.681 276 A CB 1.835 21.095 19.000 0.433 0.000 1.282 276 A HN 0.682 nan 8.150 nan 0.000 0.421 277 R N 0.571 121.108 120.500 0.060 0.000 2.604 277 R HA 0.353 4.693 4.340 -0.000 0.000 0.287 277 R C -0.772 175.546 176.300 0.029 0.000 0.970 277 R CA -0.945 55.187 56.100 0.054 0.000 0.946 277 R CB 1.090 31.424 30.300 0.056 0.000 1.127 277 R HN 0.720 nan 8.270 nan 0.000 0.473 278 N N 1.442 120.166 118.700 0.041 0.000 2.416 278 N HA 0.023 4.762 4.740 -0.000 0.000 0.271 278 N C 0.034 175.520 175.510 -0.040 0.000 1.245 278 N CA 0.808 53.868 53.050 0.016 0.000 0.940 278 N CB 0.366 38.877 38.487 0.040 0.000 1.175 278 N HN 0.766 nan 8.380 nan 0.000 0.483 279 A N 1.770 124.512 122.820 -0.130 0.000 2.783 279 A HA 0.047 4.367 4.320 -0.000 0.000 0.292 279 A C 0.205 177.754 177.584 -0.058 0.000 1.495 279 A CA 1.215 53.181 52.037 -0.118 0.000 0.787 279 A CB -1.981 16.974 19.000 -0.075 0.000 1.017 279 A HN 1.206 nan 8.150 nan 0.000 0.516 280 A N -1.028 121.760 122.820 -0.053 0.000 2.594 280 A HA 0.854 5.173 4.320 -0.000 0.000 0.291 280 A C 0.049 177.619 177.584 -0.023 0.000 1.105 280 A CA 0.466 52.496 52.037 -0.013 0.000 0.694 280 A CB 0.692 19.702 19.000 0.018 0.000 1.291 280 A HN 1.687 nan 8.150 nan 0.000 0.410 281 S N -0.194 115.501 115.700 -0.009 0.000 2.513 281 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 281 S C 0.721 175.295 174.600 -0.043 0.000 1.254 281 S CA -0.410 57.750 58.200 -0.067 0.000 1.053 281 S CB 0.497 63.666 63.200 -0.052 0.000 0.958 281 S HN 1.147 nan 8.310 nan 0.000 0.491 282 L N 6.421 127.608 121.223 -0.060 0.000 2.145 282 L HA 0.397 4.737 4.340 -0.000 0.000 0.201 282 L C 2.279 179.198 176.870 0.081 0.000 1.075 282 L CA 2.062 56.940 54.840 0.063 0.000 0.773 282 L CB -1.191 40.863 42.059 -0.008 0.000 0.936 282 L HN 0.781 nan 8.230 nan 0.000 0.451 283 A N -1.141 121.602 122.820 -0.127 0.000 1.897 283 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 283 A C 2.075 179.631 177.584 -0.047 0.000 1.181 283 A CA 1.569 53.547 52.037 -0.099 0.000 0.620 283 A CB -0.917 17.931 19.000 -0.254 0.000 0.821 283 A HN 0.512 nan 8.150 nan 0.000 0.443 284 Y N 0.104 120.348 120.300 -0.095 0.000 2.163 284 Y HA -0.035 4.515 4.550 -0.000 0.000 0.288 284 Y C -0.124 175.585 175.900 -0.318 0.000 1.136 284 Y CA 1.106 59.079 58.100 -0.213 0.000 1.147 284 Y CB -2.125 36.237 38.460 -0.162 0.000 0.987 284 Y HN 0.291 nan 8.280 nan 0.000 0.509 285 P HA -0.146 nan 4.420 nan 0.000 0.218 285 P C 0.612 177.662 177.300 -0.416 0.000 1.149 285 P CA 1.698 64.546 63.100 -0.419 0.000 0.817 285 P CB -0.205 31.048 31.700 -0.746 0.000 0.785 286 Y N -3.573 116.833 120.300 0.176 0.000 2.458 286 Y HA 0.213 4.763 4.550 -0.000 0.000 0.256 286 Y C 0.349 176.422 175.900 0.288 0.000 1.159 286 Y CA -0.442 57.789 58.100 0.218 0.000 1.261 286 Y CB -1.438 37.129 38.460 0.179 0.000 1.119 286 Y HN 0.007 nan 8.280 nan 0.000 0.524 287 H N -0.626 118.532 119.070 0.146 0.000 2.692 287 H HA -0.159 4.397 4.556 -0.000 0.000 0.316 287 H C -0.434 174.981 175.328 0.145 0.000 1.176 287 H CA 0.018 56.147 56.048 0.135 0.000 1.142 287 H CB -2.002 27.819 29.762 0.098 0.000 1.475 287 H HN 0.268 nan 8.280 nan 0.000 0.423 288 L N 0.258 121.609 121.223 0.214 0.000 2.397 288 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 288 L C 0.704 177.642 176.870 0.114 0.000 1.148 288 L CA 0.139 55.078 54.840 0.165 0.000 0.825 288 L CB 0.603 42.753 42.059 0.151 0.000 1.117 288 L HN 0.066 nan 8.230 nan 0.000 0.456 289 K N 1.892 122.349 120.400 0.096 0.000 2.426 289 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 289 K C -0.803 175.825 176.600 0.046 0.000 0.941 289 K CA -0.899 55.433 56.287 0.075 0.000 0.808 289 K CB 1.934 34.485 32.500 0.085 0.000 1.265 289 K HN 0.532 nan 8.250 nan 0.000 0.432 290 E N 0.110 120.327 120.200 0.028 0.000 2.568 290 E HA 0.074 4.424 4.350 -0.000 0.000 0.262 290 E C 0.594 177.205 176.600 0.019 0.000 0.961 290 E CA 1.551 57.959 56.400 0.013 0.000 0.945 290 E CB 0.075 29.775 29.700 0.000 0.000 0.924 290 E HN 0.735 nan 8.360 nan 0.000 0.467 291 G N 3.615 112.424 108.800 0.014 0.000 2.213 291 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 291 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 291 G C 0.360 175.276 174.900 0.026 0.000 0.991 291 G CA 0.190 45.299 45.100 0.014 0.000 0.629 291 G HN 0.536 nan 8.290 nan 0.000 0.517 292 M N 2.383 122.005 119.600 0.038 0.000 2.252 292 M HA 0.370 4.850 4.480 -0.000 0.000 0.333 292 M C 1.394 177.721 176.300 0.044 0.000 1.111 292 M CA 0.533 55.861 55.300 0.047 0.000 1.140 292 M CB 0.685 33.323 32.600 0.065 0.000 1.538 292 M HN 0.548 nan 8.290 nan 0.000 0.448 293 S N 1.669 117.395 115.700 0.043 0.000 2.579 293 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 293 S C -0.320 174.311 174.600 0.052 0.000 1.345 293 S CA -0.935 57.289 58.200 0.040 0.000 1.031 293 S CB 0.919 64.139 63.200 0.033 0.000 0.892 293 S HN 0.775 nan 8.310 nan 0.000 0.529 294 A N 2.000 124.848 122.820 0.048 0.000 2.414 294 A HA 0.689 5.009 4.320 -0.000 0.000 0.286 294 A C -0.301 177.310 177.584 0.045 0.000 1.073 294 A CA -0.864 51.206 52.037 0.055 0.000 0.727 294 A CB 1.113 20.145 19.000 0.053 0.000 1.215 294 A HN 0.916 nan 8.150 nan 0.000 0.430 295 R N 2.364 122.893 120.500 0.048 0.000 2.480 295 R HA 0.724 5.064 4.340 -0.000 0.000 0.306 295 R C -2.070 174.253 176.300 0.038 0.000 0.958 295 R CA -0.355 55.767 56.100 0.036 0.000 0.861 295 R CB 1.896 32.214 30.300 0.029 0.000 1.171 295 R HN 0.600 nan 8.270 nan 0.000 0.445 296 V N 3.287 123.216 119.914 0.025 0.000 2.680 296 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 296 V C -1.232 174.869 176.094 0.011 0.000 1.052 296 V CA -0.431 61.882 62.300 0.021 0.000 0.908 296 V CB 2.028 33.858 31.823 0.010 0.000 1.001 296 V HN 0.977 nan 8.190 nan 0.000 0.431 297 E N 3.658 123.865 120.200 0.012 0.000 2.321 297 E HA 0.726 5.076 4.350 -0.000 0.000 0.278 297 E C -0.646 175.957 176.600 0.006 0.000 0.902 297 E CA -0.464 55.940 56.400 0.006 0.000 0.758 297 E CB 2.216 31.921 29.700 0.008 0.000 1.213 297 E HN 0.997 nan 8.360 nan 0.000 0.426 298 A N 0.000 122.820 122.820 0.000 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.037 52.037 0.001 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486