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 1kwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGAFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.472 174.600 -0.214 0.000 1.055 1 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 1 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 2 I N 2.794 123.208 120.570 -0.259 0.000 2.906 2 I HA 0.022 4.191 4.170 -0.000 0.000 0.302 2 I C 1.689 177.602 176.117 -0.340 0.000 1.220 2 I CA 0.744 61.866 61.300 -0.296 0.000 1.441 2 I CB -0.232 37.570 38.000 -0.331 0.000 1.336 2 I HN 0.823 nan 8.210 nan 0.000 0.565 3 E N 6.142 126.189 120.200 -0.255 0.000 2.216 3 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 3 E C 0.453 176.937 176.600 -0.194 0.000 0.973 3 E CA 0.511 56.785 56.400 -0.210 0.000 0.851 3 E CB 0.459 30.063 29.700 -0.160 0.000 0.804 3 E HN 0.695 nan 8.360 nan 0.000 0.477 4 R N -0.546 119.846 120.500 -0.179 0.000 2.753 4 R HA 0.313 4.653 4.340 -0.000 0.000 0.272 4 R C -1.399 174.871 176.300 -0.050 0.000 1.034 4 R CA -0.817 55.220 56.100 -0.106 0.000 0.869 4 R CB 0.354 30.608 30.300 -0.078 0.000 1.264 4 R HN -0.037 nan 8.270 nan 0.000 0.481 5 L N 1.815 123.053 121.223 0.024 0.000 2.313 5 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 5 L C 0.665 177.559 176.870 0.039 0.000 1.092 5 L CA 0.738 55.622 54.840 0.074 0.000 0.831 5 L CB 1.389 43.533 42.059 0.141 0.000 1.159 5 L HN 0.934 nan 8.230 nan 0.000 0.442 6 G N 4.462 113.281 108.800 0.032 0.000 2.724 6 G HA2 0.122 4.082 3.960 -0.000 0.000 0.205 6 G HA3 0.122 4.082 3.960 -0.000 0.000 0.205 6 G C -0.435 174.464 174.900 -0.001 0.000 1.112 6 G CA 0.689 45.831 45.100 0.070 0.000 0.793 6 G HN 0.663 nan 8.290 nan 0.000 0.526 7 Y N -1.727 118.533 120.300 -0.067 0.000 2.638 7 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 7 Y C -1.604 174.241 175.900 -0.092 0.000 1.155 7 Y CA -2.306 55.650 58.100 -0.240 0.000 1.046 7 Y CB 0.912 38.914 38.460 -0.763 0.000 1.303 7 Y HN -0.088 nan 8.280 nan 0.000 0.460 8 L N 1.754 123.066 121.223 0.149 0.000 2.422 8 L HA 0.876 5.216 4.340 -0.000 0.000 0.264 8 L C -0.214 176.516 176.870 -0.233 0.000 0.984 8 L CA -1.123 53.626 54.840 -0.152 0.000 0.819 8 L CB 2.670 44.518 42.059 -0.352 0.000 1.330 8 L HN 1.066 nan 8.230 nan 0.000 0.410 9 G N 1.535 109.832 108.800 -0.839 0.000 2.544 9 G HA2 0.718 4.678 3.960 -0.000 0.000 0.313 9 G HA3 0.718 4.678 3.960 -0.000 0.000 0.313 9 G C -1.449 172.795 174.900 -1.094 0.000 1.316 9 G CA -0.233 44.216 45.100 -1.085 0.000 0.944 9 G HN 0.235 nan 8.290 nan 0.000 0.489 10 F N 1.078 120.711 119.950 -0.529 0.000 2.492 10 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 10 F C 0.557 176.096 175.800 -0.434 0.000 1.079 10 F CA -0.743 56.933 58.000 -0.540 0.000 0.967 10 F CB 2.726 41.221 39.000 -0.842 0.000 1.169 10 F HN 0.580 nan 8.300 nan 0.000 0.472 11 A N 2.844 125.566 122.820 -0.163 0.000 2.285 11 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 11 A C -0.975 176.525 177.584 -0.139 0.000 1.266 11 A CA -0.588 51.374 52.037 -0.126 0.000 0.832 11 A CB 0.618 19.579 19.000 -0.065 0.000 1.163 11 A HN 0.819 nan 8.150 nan 0.000 0.499 12 V N 0.589 120.397 119.914 -0.176 0.000 3.102 12 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 12 V C 0.534 176.607 176.094 -0.034 0.000 1.135 12 V CA -0.801 61.408 62.300 -0.151 0.000 1.022 12 V CB 1.897 33.466 31.823 -0.424 0.000 1.056 12 V HN 0.767 nan 8.190 nan 0.000 0.436 13 K N -0.098 120.322 120.400 0.032 0.000 2.243 13 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 13 K C 0.026 176.668 176.600 0.070 0.000 1.051 13 K CA 1.004 57.319 56.287 0.046 0.000 0.970 13 K CB 0.199 32.729 32.500 0.050 0.000 0.755 13 K HN 0.807 nan 8.250 nan 0.000 0.465 14 D N 0.699 121.176 120.400 0.128 0.000 2.404 14 D HA 0.084 4.724 4.640 -0.000 0.000 0.267 14 D C 0.728 177.159 176.300 0.218 0.000 1.194 14 D CA -0.189 53.899 54.000 0.148 0.000 0.910 14 D CB 1.173 42.054 40.800 0.134 0.000 1.090 14 D HN -0.272 nan 8.370 nan 0.000 0.511 15 V N 4.205 124.207 119.914 0.148 0.000 2.295 15 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 15 V C -0.781 175.445 176.094 0.220 0.000 1.049 15 V CA 1.467 63.867 62.300 0.167 0.000 1.024 15 V CB -1.016 30.869 31.823 0.103 0.000 0.648 15 V HN 0.438 nan 8.190 nan 0.000 0.447 16 P HA -0.161 nan 4.420 nan 0.000 0.215 16 P C 1.689 179.102 177.300 0.188 0.000 1.153 16 P CA 2.051 65.248 63.100 0.163 0.000 0.853 16 P CB -0.157 31.606 31.700 0.104 0.000 0.788 17 A N -1.846 121.072 122.820 0.163 0.000 1.933 17 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 17 A C 2.082 179.763 177.584 0.161 0.000 1.175 17 A CA 1.269 53.378 52.037 0.120 0.000 0.628 17 A CB -1.833 17.189 19.000 0.036 0.000 0.814 17 A HN 0.201 nan 8.150 nan 0.000 0.444 18 W N 0.078 121.419 121.300 0.068 0.000 2.388 18 W HA -0.068 4.592 4.660 -0.000 0.000 0.294 18 W C 1.981 178.548 176.519 0.080 0.000 1.212 18 W CA 1.489 58.879 57.345 0.074 0.000 1.271 18 W CB -0.275 29.181 29.460 -0.007 0.000 1.126 18 W HN 0.580 nan 8.180 nan 0.000 0.535 19 D N -1.564 119.032 120.400 0.325 0.000 2.097 19 D HA -0.302 4.338 4.640 -0.000 0.000 0.195 19 D C 1.943 178.368 176.300 0.209 0.000 0.989 19 D CA 2.002 56.163 54.000 0.269 0.000 0.827 19 D CB -0.256 40.745 40.800 0.334 0.000 0.966 19 D HN 0.203 nan 8.370 nan 0.000 0.456 20 H N -1.413 117.740 119.070 0.139 0.000 2.353 20 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 20 H C 1.793 177.170 175.328 0.082 0.000 1.090 20 H CA 1.907 58.015 56.048 0.099 0.000 1.327 20 H CB -0.506 29.304 29.762 0.080 0.000 1.383 20 H HN 0.263 nan 8.280 nan 0.000 0.508 21 F N 0.724 120.679 119.950 0.009 0.000 2.069 21 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 21 F C 1.911 177.642 175.800 -0.116 0.000 1.113 21 F CA 1.681 59.615 58.000 -0.110 0.000 1.214 21 F CB -0.541 38.290 39.000 -0.280 0.000 0.978 21 F HN 0.182 nan 8.300 nan 0.000 0.474 22 L N -0.201 120.865 121.223 -0.260 0.000 2.217 22 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 22 L C 2.400 179.174 176.870 -0.161 0.000 1.107 22 L CA 1.519 56.158 54.840 -0.336 0.000 0.783 22 L CB -1.056 40.777 42.059 -0.378 0.000 0.919 22 L HN 0.409 nan 8.230 nan 0.000 0.442 23 T N -3.545 110.955 114.554 -0.090 0.000 2.967 23 T HA -0.009 4.341 4.350 -0.000 0.000 0.238 23 T C 1.886 176.527 174.700 -0.098 0.000 1.024 23 T CA 0.025 62.122 62.100 -0.005 0.000 1.234 23 T CB -0.105 68.809 68.868 0.077 0.000 0.931 23 T HN -0.076 nan 8.240 nan 0.000 0.417 24 K N 1.483 121.733 120.400 -0.250 0.000 2.148 24 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 24 K C 2.634 179.093 176.600 -0.233 0.000 1.050 24 K CA 1.050 57.153 56.287 -0.306 0.000 0.942 24 K CB -0.536 31.589 32.500 -0.626 0.000 0.724 24 K HN 0.388 nan 8.250 nan 0.000 0.446 25 S N 0.354 115.901 115.700 -0.256 0.000 2.339 25 S HA -0.016 4.454 4.470 -0.000 0.000 0.213 25 S C 2.161 176.665 174.600 -0.160 0.000 1.033 25 S CA 0.594 58.684 58.200 -0.183 0.000 0.950 25 S CB -0.086 63.023 63.200 -0.151 0.000 0.893 25 S HN -0.044 nan 8.310 nan 0.000 0.492 26 V N 0.827 120.607 119.914 -0.222 0.000 2.453 26 V HA 0.121 4.240 4.120 -0.000 0.000 0.247 26 V C 1.901 178.170 176.094 0.290 0.000 1.048 26 V CA 1.465 63.772 62.300 0.011 0.000 1.049 26 V CB -0.960 30.784 31.823 -0.131 0.000 0.672 26 V HN 0.739 nan 8.190 nan 0.000 0.457 27 G N -0.683 108.221 108.800 0.174 0.000 2.184 27 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.206 27 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.206 27 G C 0.116 175.239 174.900 0.372 0.000 0.995 27 G CA 0.006 45.270 45.100 0.273 0.000 0.651 27 G HN 0.385 nan 8.290 nan 0.000 0.511 28 L N 0.623 122.032 121.223 0.310 0.000 2.479 28 L HA 0.416 4.756 4.340 -0.000 0.000 0.270 28 L C 1.275 178.342 176.870 0.328 0.000 1.236 28 L CA 0.032 55.086 54.840 0.355 0.000 0.823 28 L CB 0.601 42.798 42.059 0.231 0.000 1.098 28 L HN 0.364 nan 8.230 nan 0.000 0.500 29 M N 1.991 121.823 119.600 0.387 0.000 2.113 29 M HA 0.402 4.882 4.480 -0.000 0.000 0.352 29 M C -0.092 176.334 176.300 0.210 0.000 1.170 29 M CA -0.527 54.899 55.300 0.210 0.000 1.053 29 M CB 1.236 33.926 32.600 0.149 0.000 1.601 29 M HN 0.693 nan 8.290 nan 0.000 0.459 30 A N 4.309 127.213 122.820 0.140 0.000 2.511 30 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 30 A C 0.314 177.857 177.584 -0.069 0.000 1.069 30 A CA 0.259 52.291 52.037 -0.010 0.000 0.763 30 A CB -0.085 18.923 19.000 0.014 0.000 1.001 30 A HN 1.056 nan 8.150 nan 0.000 0.498 31 A N 2.669 125.385 122.820 -0.174 0.000 2.806 31 A HA 0.604 4.924 4.320 -0.000 0.000 0.266 31 A C 1.072 178.578 177.584 -0.131 0.000 0.926 31 A CA 0.751 52.731 52.037 -0.095 0.000 1.068 31 A CB -0.806 18.183 19.000 -0.020 0.000 1.189 31 A HN 2.871 nan 8.150 nan 0.000 0.481 32 G N 0.486 109.197 108.800 -0.148 0.000 2.539 32 G HA2 0.118 4.078 3.960 -0.000 0.000 0.256 32 G HA3 0.118 4.078 3.960 -0.000 0.000 0.256 32 G C 0.215 175.011 174.900 -0.174 0.000 1.233 32 G CA 0.393 45.416 45.100 -0.129 0.000 0.936 32 G HN 2.257 nan 8.290 nan 0.000 0.571 33 S N -1.381 114.230 115.700 -0.148 0.000 2.607 33 S HA 0.939 5.408 4.470 -0.000 0.000 0.273 33 S C -0.525 173.967 174.600 -0.181 0.000 1.148 33 S CA 0.447 58.547 58.200 -0.166 0.000 0.833 33 S CB 1.850 64.980 63.200 -0.117 0.000 1.130 33 S HN 2.583 nan 8.310 nan 0.000 0.470 34 A N 0.931 123.618 122.820 -0.222 0.000 2.411 34 A HA 0.873 5.193 4.320 -0.000 0.000 0.285 34 A C 0.869 178.337 177.584 -0.194 0.000 1.129 34 A CA 0.016 51.915 52.037 -0.231 0.000 0.736 34 A CB 0.241 19.030 19.000 -0.352 0.000 1.186 34 A HN 2.650 nan 8.150 nan 0.000 0.445 35 G N 2.800 111.516 108.800 -0.139 0.000 2.583 35 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 35 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 35 G C 0.462 175.306 174.900 -0.094 0.000 1.203 35 G CA 1.109 46.143 45.100 -0.110 0.000 0.987 35 G HN 1.591 nan 8.290 nan 0.000 0.554 36 D N 1.347 121.697 120.400 -0.083 0.000 2.325 36 D HA 0.541 5.181 4.640 -0.000 0.000 0.225 36 D C 0.867 177.129 176.300 -0.063 0.000 1.096 36 D CA 0.969 54.932 54.000 -0.060 0.000 0.844 36 D CB -0.262 40.513 40.800 -0.042 0.000 0.925 36 D HN 1.122 nan 8.370 nan 0.000 0.513 37 A N 0.349 123.109 122.820 -0.100 0.000 2.276 37 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 37 A C 0.223 177.736 177.584 -0.118 0.000 1.229 37 A CA -0.525 51.449 52.037 -0.104 0.000 0.851 37 A CB 0.897 19.797 19.000 -0.166 0.000 1.165 37 A HN 0.307 nan 8.150 nan 0.000 0.513 38 A N 2.948 125.742 122.820 -0.043 0.000 2.363 38 A HA 0.621 4.941 4.320 -0.000 0.000 0.270 38 A C -0.158 177.323 177.584 -0.172 0.000 1.121 38 A CA -0.186 51.800 52.037 -0.086 0.000 0.800 38 A CB 0.020 19.065 19.000 0.075 0.000 1.052 38 A HN 0.833 nan 8.150 nan 0.000 0.493 39 L N 1.802 122.778 121.223 -0.411 0.000 2.334 39 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 39 L C -1.219 175.268 176.870 -0.638 0.000 1.013 39 L CA -0.591 54.057 54.840 -0.320 0.000 0.816 39 L CB 1.439 43.368 42.059 -0.217 0.000 1.278 39 L HN 0.735 nan 8.230 nan 0.000 0.431 40 Y N 0.888 121.297 120.300 0.182 0.000 2.442 40 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 40 Y C -0.254 175.755 175.900 0.182 0.000 0.976 40 Y CA -0.830 57.373 58.100 0.172 0.000 1.040 40 Y CB 2.028 40.588 38.460 0.166 0.000 1.228 40 Y HN 0.416 nan 8.280 nan 0.000 0.451 41 R N 0.747 121.420 120.500 0.289 0.000 2.732 41 R HA 0.803 5.143 4.340 -0.000 0.000 0.278 41 R C -0.078 176.343 176.300 0.202 0.000 0.976 41 R CA -0.565 55.666 56.100 0.218 0.000 0.963 41 R CB 1.766 32.210 30.300 0.239 0.000 1.150 41 R HN 0.859 nan 8.270 nan 0.000 0.478 42 A N 0.914 123.680 122.820 -0.090 0.000 2.456 42 A HA 0.157 4.476 4.320 -0.000 0.000 0.237 42 A C -0.271 176.812 177.584 -0.835 0.000 1.217 42 A CA 0.309 52.089 52.037 -0.428 0.000 0.962 42 A CB 0.188 18.904 19.000 -0.473 0.000 1.079 42 A HN 0.814 nan 8.150 nan 0.000 0.536 43 D N -2.740 117.338 120.400 -0.537 0.000 4.052 43 D HA -0.021 4.619 4.640 -0.000 0.000 0.347 43 D C 0.852 177.029 176.300 -0.204 0.000 1.574 43 D CA 0.340 54.092 54.000 -0.414 0.000 0.972 43 D CB -0.575 40.073 40.800 -0.254 0.000 1.472 43 D HN -0.128 nan 8.370 nan 0.000 0.623 44 Q N -0.160 119.485 119.800 -0.259 0.000 2.369 44 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 44 Q C 0.096 175.890 176.000 -0.344 0.000 0.963 44 Q CA 0.576 56.102 55.803 -0.462 0.000 0.894 44 Q CB -0.098 28.009 28.738 -1.052 0.000 0.965 44 Q HN 0.247 nan 8.270 nan 0.000 0.475 45 R N 0.764 121.137 120.500 -0.211 0.000 2.643 45 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 45 R C 1.224 177.480 176.300 -0.074 0.000 1.061 45 R CA 0.701 56.714 56.100 -0.144 0.000 1.107 45 R CB 0.330 30.537 30.300 -0.155 0.000 0.999 45 R HN 0.313 nan 8.270 nan 0.000 0.460 46 A N 4.078 126.889 122.820 -0.014 0.000 1.978 46 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 46 A C 0.367 178.086 177.584 0.225 0.000 1.170 46 A CA 1.474 53.569 52.037 0.096 0.000 0.636 46 A CB -0.192 18.901 19.000 0.155 0.000 0.810 46 A HN 0.772 nan 8.150 nan 0.000 0.448 47 W N -4.073 117.193 121.300 -0.057 0.000 3.275 47 W HA 0.680 5.340 4.660 -0.000 0.000 0.306 47 W C -0.586 175.927 176.519 -0.009 0.000 1.259 47 W CA -0.787 56.533 57.345 -0.041 0.000 1.194 47 W CB 0.528 29.940 29.460 -0.081 0.000 1.375 47 W HN -0.170 nan 8.180 nan 0.000 0.564 48 R N 1.037 121.558 120.500 0.036 0.000 2.444 48 R HA 0.419 4.759 4.340 -0.000 0.000 0.201 48 R C 0.262 176.621 176.300 0.098 0.000 0.861 48 R CA 0.354 56.388 56.100 -0.111 0.000 1.034 48 R CB 1.006 31.274 30.300 -0.053 0.000 1.347 48 R HN 0.462 nan 8.270 nan 0.000 0.659 49 I N 0.933 121.727 120.570 0.374 0.000 2.498 49 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 49 I C -0.739 175.723 176.117 0.574 0.000 1.032 49 I CA -1.041 60.513 61.300 0.424 0.000 1.073 49 I CB 2.094 40.276 38.000 0.304 0.000 1.251 49 I HN -0.089 nan 8.210 nan 0.000 0.426 50 A N 6.011 129.089 122.820 0.431 0.000 2.350 50 A HA 0.829 5.149 4.320 -0.000 0.000 0.324 50 A C -0.972 176.690 177.584 0.131 0.000 1.118 50 A CA -0.518 51.638 52.037 0.199 0.000 0.783 50 A CB 1.757 20.714 19.000 -0.071 0.000 1.236 50 A HN 0.424 nan 8.150 nan 0.000 0.457 51 V N 3.646 123.643 119.914 0.137 0.000 2.443 51 V HA 0.503 4.623 4.120 -0.000 0.000 0.293 51 V C -0.279 175.812 176.094 -0.004 0.000 1.021 51 V CA -0.449 61.865 62.300 0.023 0.000 0.848 51 V CB 1.302 33.179 31.823 0.089 0.000 0.998 51 V HN 1.047 nan 8.190 nan 0.000 0.424 52 Q N 5.774 125.537 119.800 -0.062 0.000 2.413 52 Q HA 0.680 5.020 4.340 -0.000 0.000 0.276 52 Q C -2.991 172.976 176.000 -0.053 0.000 1.099 52 Q CA -2.391 53.388 55.803 -0.040 0.000 0.814 52 Q CB 3.090 31.814 28.738 -0.023 0.000 1.379 52 Q HN 0.394 nan 8.270 nan 0.000 0.436 53 P HA 0.366 nan 4.420 nan 0.000 0.271 53 P C -0.481 176.804 177.300 -0.024 0.000 1.216 53 P CA 0.318 63.405 63.100 -0.022 0.000 0.776 53 P CB 0.925 32.622 31.700 -0.005 0.000 0.881 54 G N 1.492 110.279 108.800 -0.023 0.000 2.442 54 G HA2 0.126 4.086 3.960 -0.000 0.000 0.296 54 G HA3 0.126 4.086 3.960 -0.000 0.000 0.296 54 G C 0.042 174.937 174.900 -0.007 0.000 1.564 54 G CA -0.421 44.671 45.100 -0.015 0.000 0.828 54 G HN 0.253 nan 8.290 nan 0.000 0.571 55 E N 0.476 120.676 120.200 0.001 0.000 2.347 55 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 55 E C 2.522 179.129 176.600 0.013 0.000 1.008 55 E CA 0.114 56.519 56.400 0.009 0.000 0.852 55 E CB 0.147 29.853 29.700 0.010 0.000 0.783 55 E HN 0.515 nan 8.360 nan 0.000 0.505 56 L N 0.796 122.023 121.223 0.007 0.000 2.043 56 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 56 L C 0.474 177.360 176.870 0.027 0.000 1.075 56 L CA 1.096 55.944 54.840 0.013 0.000 0.752 56 L CB -0.321 41.740 42.059 0.002 0.000 0.891 56 L HN 0.091 nan 8.230 nan 0.000 0.432 57 D N 0.589 121.002 120.400 0.022 0.000 2.697 57 D HA -0.189 4.451 4.640 -0.000 0.000 0.238 57 D C -0.435 175.922 176.300 0.094 0.000 1.152 57 D CA 0.912 54.946 54.000 0.056 0.000 0.666 57 D CB -0.561 40.286 40.800 0.079 0.000 1.037 57 D HN 0.391 nan 8.370 nan 0.000 0.423 58 D N -0.978 119.468 120.400 0.075 0.000 2.665 58 D HA 0.285 4.925 4.640 -0.000 0.000 0.287 58 D C -0.944 175.393 176.300 0.061 0.000 1.266 58 D CA -0.717 53.351 54.000 0.114 0.000 0.830 58 D CB 0.944 41.777 40.800 0.054 0.000 1.356 58 D HN 0.013 nan 8.370 nan 0.000 0.437 59 L N 1.501 122.696 121.223 -0.047 0.000 2.477 59 L HA 0.444 4.783 4.340 -0.000 0.000 0.272 59 L C 0.928 177.589 176.870 -0.348 0.000 1.157 59 L CA 0.565 55.118 54.840 -0.478 0.000 0.889 59 L CB 0.566 42.309 42.059 -0.528 0.000 1.158 59 L HN 0.526 nan 8.230 nan 0.000 0.473 60 A N 5.366 127.923 122.820 -0.440 0.000 2.044 60 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 60 A C -0.205 177.358 177.584 -0.036 0.000 1.169 60 A CA 1.036 52.959 52.037 -0.190 0.000 0.724 60 A CB -0.182 18.757 19.000 -0.101 0.000 0.840 60 A HN 0.830 nan 8.150 nan 0.000 0.463 61 Y N -4.826 115.369 120.300 -0.175 0.000 2.641 61 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 61 Y C -0.757 175.079 175.900 -0.108 0.000 1.174 61 Y CA -1.401 56.653 58.100 -0.077 0.000 1.057 61 Y CB 0.511 38.992 38.460 0.034 0.000 1.322 61 Y HN 0.245 nan 8.280 nan 0.000 0.457 62 A N 1.054 123.949 122.820 0.124 0.000 2.356 62 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 62 A C -0.286 177.324 177.584 0.043 0.000 1.075 62 A CA -0.499 51.562 52.037 0.040 0.000 0.746 62 A CB 0.991 20.015 19.000 0.040 0.000 1.221 62 A HN 1.553 nan 8.150 nan 0.000 0.443 63 G N 1.411 110.007 108.800 -0.340 0.000 2.320 63 G HA2 0.542 4.502 3.960 -0.000 0.000 0.300 63 G HA3 0.542 4.502 3.960 -0.000 0.000 0.300 63 G C -0.577 174.226 174.900 -0.161 0.000 1.126 63 G CA -0.347 44.293 45.100 -0.766 0.000 0.896 63 G HN 0.647 nan 8.290 nan 0.000 0.436 64 L N 2.340 123.585 121.223 0.036 0.000 2.298 64 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 64 L C 0.312 177.017 176.870 -0.275 0.000 1.013 64 L CA -0.637 54.199 54.840 -0.006 0.000 0.824 64 L CB 1.894 44.009 42.059 0.094 0.000 1.221 64 L HN 0.551 nan 8.230 nan 0.000 0.418 65 E N 2.989 122.917 120.200 -0.452 0.000 2.266 65 E HA 0.551 4.901 4.350 -0.000 0.000 0.277 65 E C -0.930 175.411 176.600 -0.433 0.000 1.018 65 E CA -0.669 55.228 56.400 -0.837 0.000 0.840 65 E CB 1.867 31.191 29.700 -0.626 0.000 1.082 65 E HN 0.419 nan 8.360 nan 0.000 0.395 66 V N 0.775 120.464 119.914 -0.375 0.000 3.113 66 V HA 0.394 4.513 4.120 -0.000 0.000 0.316 66 V C 0.040 176.065 176.094 -0.116 0.000 1.125 66 V CA -0.705 61.475 62.300 -0.199 0.000 1.026 66 V CB 1.864 33.592 31.823 -0.158 0.000 1.080 66 V HN 0.665 nan 8.190 nan 0.000 0.444 67 D N 0.989 121.340 120.400 -0.082 0.000 2.348 67 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 67 D C -0.035 176.272 176.300 0.011 0.000 0.998 67 D CA 1.452 55.434 54.000 -0.030 0.000 0.873 67 D CB 0.154 40.928 40.800 -0.044 0.000 0.925 67 D HN 1.003 nan 8.370 nan 0.000 0.524 68 D N -2.898 117.469 120.400 -0.055 0.000 2.764 68 D HA 0.351 4.990 4.640 -0.000 0.000 0.293 68 D C 0.497 176.424 176.300 -0.622 0.000 1.287 68 D CA -0.536 53.361 54.000 -0.171 0.000 0.768 68 D CB 0.512 41.241 40.800 -0.118 0.000 1.288 68 D HN -0.190 nan 8.370 nan 0.000 0.426 69 A N 0.204 122.444 122.820 -0.967 0.000 1.908 69 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 69 A C 2.197 179.500 177.584 -0.468 0.000 1.181 69 A CA 2.675 54.070 52.037 -1.070 0.000 0.627 69 A CB -1.372 17.253 19.000 -0.624 0.000 0.818 69 A HN 0.836 nan 8.150 nan 0.000 0.445 70 A N -0.266 122.377 122.820 -0.295 0.000 1.933 70 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 70 A C 2.472 179.954 177.584 -0.169 0.000 1.175 70 A CA 1.937 53.866 52.037 -0.179 0.000 0.628 70 A CB -0.923 18.001 19.000 -0.126 0.000 0.814 70 A HN 1.060 nan 8.150 nan 0.000 0.444 71 A N -0.626 122.080 122.820 -0.189 0.000 1.933 71 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 71 A C 2.108 179.598 177.584 -0.157 0.000 1.175 71 A CA 1.654 53.597 52.037 -0.156 0.000 0.628 71 A CB -0.523 18.389 19.000 -0.147 0.000 0.814 71 A HN 0.584 nan 8.150 nan 0.000 0.444 72 L N -0.379 120.733 121.223 -0.185 0.000 2.093 72 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 72 L C 2.181 178.979 176.870 -0.120 0.000 1.085 72 L CA 1.921 56.684 54.840 -0.129 0.000 0.755 72 L CB -0.397 41.615 42.059 -0.079 0.000 0.904 72 L HN 0.307 nan 8.230 nan 0.000 0.435 73 E N -0.175 119.954 120.200 -0.119 0.000 2.106 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 73 E C 2.335 178.880 176.600 -0.093 0.000 0.984 73 E CA 0.902 57.252 56.400 -0.083 0.000 0.806 73 E CB -0.225 29.435 29.700 -0.066 0.000 0.750 73 E HN 0.528 nan 8.360 nan 0.000 0.458 74 R N -0.163 120.274 120.500 -0.105 0.000 2.092 74 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 74 R C 2.259 178.483 176.300 -0.126 0.000 1.119 74 R CA 0.948 56.987 56.100 -0.101 0.000 0.970 74 R CB -0.115 30.126 30.300 -0.098 0.000 0.864 74 R HN 0.150 nan 8.270 nan 0.000 0.440 75 M N -0.039 119.469 119.600 -0.153 0.000 2.175 75 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 75 M C 2.415 178.551 176.300 -0.274 0.000 1.063 75 M CA 1.275 56.459 55.300 -0.192 0.000 1.119 75 M CB -0.973 31.516 32.600 -0.186 0.000 1.377 75 M HN 0.136 nan 8.290 nan 0.000 0.415 76 A N 0.626 123.265 122.820 -0.300 0.000 1.908 76 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 76 A C 1.883 179.337 177.584 -0.216 0.000 1.181 76 A CA 2.043 53.808 52.037 -0.453 0.000 0.627 76 A CB -0.758 18.111 19.000 -0.218 0.000 0.818 76 A HN 0.401 nan 8.150 nan 0.000 0.445 77 D N -0.188 120.150 120.400 -0.104 0.000 2.117 77 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 77 D C 1.927 178.195 176.300 -0.055 0.000 0.987 77 D CA 1.463 55.438 54.000 -0.041 0.000 0.829 77 D CB -0.313 40.463 40.800 -0.040 0.000 0.961 77 D HN 0.510 nan 8.370 nan 0.000 0.460 78 K N 0.231 120.571 120.400 -0.100 0.000 2.063 78 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 78 K C 2.331 178.877 176.600 -0.090 0.000 1.048 78 K CA 0.615 56.843 56.287 -0.099 0.000 0.928 78 K CB -0.128 32.293 32.500 -0.131 0.000 0.713 78 K HN 0.158 nan 8.250 nan 0.000 0.442 79 L N 0.513 121.656 121.223 -0.132 0.000 2.027 79 L HA -0.173 4.166 4.340 -0.000 0.000 0.206 79 L C 2.569 179.496 176.870 0.094 0.000 1.074 79 L CA 1.256 56.057 54.840 -0.065 0.000 0.745 79 L CB -0.447 41.467 42.059 -0.241 0.000 0.898 79 L HN 0.170 nan 8.230 nan 0.000 0.433 80 R N -0.003 120.590 120.500 0.155 0.000 2.080 80 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 80 R C 2.299 178.647 176.300 0.080 0.000 1.137 80 R CA 1.704 57.912 56.100 0.181 0.000 0.943 80 R CB -0.436 29.969 30.300 0.176 0.000 0.846 80 R HN 0.502 nan 8.270 nan 0.000 0.431 81 Q N -0.267 119.555 119.800 0.038 0.000 2.170 81 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 81 Q C 1.832 177.839 176.000 0.011 0.000 0.976 81 Q CA 1.451 57.263 55.803 0.015 0.000 0.858 81 Q CB 0.010 28.745 28.738 -0.006 0.000 0.907 81 Q HN 0.355 nan 8.270 nan 0.000 0.433 82 A N -0.067 122.759 122.820 0.011 0.000 2.218 82 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 82 A C 1.453 179.057 177.584 0.033 0.000 1.168 82 A CA 0.659 52.702 52.037 0.010 0.000 0.804 82 A CB -0.197 18.796 19.000 -0.012 0.000 0.834 82 A HN 0.431 nan 8.150 nan 0.000 0.482 83 G N -1.079 107.751 108.800 0.050 0.000 2.160 83 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 83 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 83 G C 0.061 175.003 174.900 0.070 0.000 1.008 83 G CA 0.226 45.357 45.100 0.051 0.000 0.724 83 G HN 0.786 nan 8.290 nan 0.000 0.514 84 V N 0.940 120.923 119.914 0.114 0.000 2.406 84 V HA 0.684 4.804 4.120 -0.000 0.000 0.272 84 V C 1.039 177.262 176.094 0.214 0.000 1.043 84 V CA -0.303 62.085 62.300 0.147 0.000 0.915 84 V CB 1.186 33.120 31.823 0.186 0.000 0.988 84 V HN 1.057 nan 8.190 nan 0.000 0.466 85 A N 6.320 129.221 122.820 0.134 0.000 2.462 85 A HA 0.730 5.050 4.320 -0.000 0.000 0.243 85 A C -0.492 177.224 177.584 0.219 0.000 1.076 85 A CA 0.075 52.169 52.037 0.095 0.000 0.773 85 A CB -0.061 18.947 19.000 0.013 0.000 1.010 85 A HN 1.148 nan 8.150 nan 0.000 0.493 86 F N -0.512 119.446 119.950 0.014 0.000 2.693 86 F HA 0.747 5.273 4.527 -0.000 0.000 0.309 86 F C -0.302 175.509 175.800 0.017 0.000 1.129 86 F CA -0.310 57.703 58.000 0.022 0.000 0.948 86 F CB 1.232 40.250 39.000 0.031 0.000 1.315 86 F HN 0.692 nan 8.300 nan 0.000 0.447 87 T N -0.809 113.823 114.554 0.130 0.000 2.916 87 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 87 T C -0.915 173.901 174.700 0.194 0.000 1.055 87 T CA -1.154 60.966 62.100 0.033 0.000 1.009 87 T CB 2.011 70.883 68.868 0.005 0.000 1.118 87 T HN 0.887 nan 8.240 nan 0.000 0.497 88 R N 0.620 121.200 120.500 0.133 0.000 2.221 88 R HA 0.511 4.851 4.340 -0.000 0.000 0.327 88 R C 0.907 177.264 176.300 0.096 0.000 1.033 88 R CA -0.562 55.630 56.100 0.154 0.000 0.887 88 R CB 0.892 31.274 30.300 0.136 0.000 1.057 88 R HN 0.945 nan 8.270 nan 0.000 0.455 89 G N 2.939 111.799 108.800 0.101 0.000 2.265 89 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.240 89 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.240 89 G C -0.018 174.909 174.900 0.046 0.000 1.270 89 G CA -0.422 44.715 45.100 0.062 0.000 0.901 89 G HN 0.689 nan 8.290 nan 0.000 0.507 90 D N 0.915 121.327 120.400 0.021 0.000 2.433 90 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 90 D C 1.286 177.590 176.300 0.006 0.000 1.226 90 D CA -0.675 53.333 54.000 0.013 0.000 1.015 90 D CB 0.566 41.367 40.800 0.002 0.000 1.091 90 D HN 0.351 nan 8.370 nan 0.000 0.527 91 E N -0.025 120.177 120.200 0.003 0.000 2.085 91 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 91 E C 1.928 178.518 176.600 -0.018 0.000 0.994 91 E CA 2.144 58.542 56.400 -0.003 0.000 0.801 91 E CB -0.739 28.959 29.700 -0.002 0.000 0.743 91 E HN 0.520 nan 8.360 nan 0.000 0.453 92 A N 0.254 123.059 122.820 -0.025 0.000 1.902 92 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 92 A C 2.203 179.753 177.584 -0.056 0.000 1.181 92 A CA 1.553 53.566 52.037 -0.040 0.000 0.623 92 A CB -0.787 18.188 19.000 -0.041 0.000 0.818 92 A HN 0.387 nan 8.150 nan 0.000 0.443 93 L N -0.703 120.490 121.223 -0.050 0.000 2.056 93 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 93 L C 2.514 179.349 176.870 -0.058 0.000 1.078 93 L CA 1.923 56.723 54.840 -0.067 0.000 0.749 93 L CB -0.506 41.523 42.059 -0.050 0.000 0.901 93 L HN 0.431 nan 8.230 nan 0.000 0.433 94 M N -1.289 118.294 119.600 -0.028 0.000 2.108 94 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 94 M C 2.340 178.618 176.300 -0.037 0.000 1.066 94 M CA 1.961 57.250 55.300 -0.018 0.000 1.107 94 M CB -0.391 32.207 32.600 -0.003 0.000 1.356 94 M HN 0.406 nan 8.290 nan 0.000 0.406 95 Q N 0.103 119.876 119.800 -0.045 0.000 2.079 95 Q HA -0.263 4.077 4.340 -0.000 0.000 0.200 95 Q C 2.025 177.971 176.000 -0.090 0.000 0.974 95 Q CA 1.708 57.478 55.803 -0.054 0.000 0.840 95 Q CB 0.025 28.733 28.738 -0.050 0.000 0.898 95 Q HN 0.402 nan 8.270 nan 0.000 0.430 96 Q N 0.281 120.010 119.800 -0.119 0.000 2.050 96 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 96 Q C 1.515 177.359 176.000 -0.260 0.000 0.980 96 Q CA 1.613 57.301 55.803 -0.192 0.000 0.840 96 Q CB 0.077 28.699 28.738 -0.194 0.000 0.898 96 Q HN 0.186 nan 8.270 nan 0.000 0.424 97 R N 0.621 121.015 120.500 -0.176 0.000 2.310 97 R HA 0.119 4.458 4.340 -0.000 0.000 0.202 97 R C -0.084 176.288 176.300 0.119 0.000 0.933 97 R CA 0.454 56.499 56.100 -0.092 0.000 1.054 97 R CB 0.048 30.301 30.300 -0.078 0.000 0.985 97 R HN 0.323 nan 8.270 nan 0.000 0.489 98 K N 0.440 120.856 120.400 0.026 0.000 3.239 98 K HA -0.123 4.197 4.320 -0.000 0.000 0.270 98 K C -0.179 176.439 176.600 0.031 0.000 1.049 98 K CA 0.786 57.108 56.287 0.058 0.000 0.769 98 K CB -2.093 30.496 32.500 0.149 0.000 1.305 98 K HN 0.209 nan 8.250 nan 0.000 0.469 99 V N -3.820 116.089 119.914 -0.009 0.000 3.102 99 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 99 V C 1.116 177.153 176.094 -0.095 0.000 1.135 99 V CA -1.247 61.033 62.300 -0.033 0.000 1.022 99 V CB 2.015 33.845 31.823 0.013 0.000 1.056 99 V HN 0.200 nan 8.190 nan 0.000 0.436 100 M N 1.288 120.730 119.600 -0.262 0.000 2.514 100 M HA 0.470 4.950 4.480 -0.000 0.000 0.258 100 M C 0.810 176.961 176.300 -0.249 0.000 1.119 100 M CA 1.250 56.337 55.300 -0.354 0.000 1.111 100 M CB 0.565 32.767 32.600 -0.663 0.000 1.390 100 M HN 1.035 nan 8.290 nan 0.000 0.475 101 G N 1.119 109.818 108.800 -0.168 0.000 2.596 101 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 101 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 101 G C -1.918 173.110 174.900 0.213 0.000 1.513 101 G CA -0.839 44.342 45.100 0.135 0.000 0.851 101 G HN 0.240 nan 8.290 nan 0.000 0.548 102 L N -0.963 120.380 121.223 0.199 0.000 2.556 102 L HA 0.879 5.219 4.340 -0.000 0.000 0.257 102 L C -1.625 175.350 176.870 0.174 0.000 0.955 102 L CA -1.326 53.642 54.840 0.213 0.000 0.850 102 L CB 1.905 44.096 42.059 0.221 0.000 1.398 102 L HN 0.450 nan 8.230 nan 0.000 0.412 103 L N 1.697 123.014 121.223 0.158 0.000 2.322 103 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 103 L C -0.832 176.134 176.870 0.160 0.000 1.014 103 L CA -0.570 54.365 54.840 0.159 0.000 0.815 103 L CB 1.938 44.009 42.059 0.020 0.000 1.247 103 L HN 0.677 nan 8.230 nan 0.000 0.421 104 C N 4.877 124.289 119.300 0.188 0.000 2.303 104 C HA 0.785 5.245 4.460 -0.000 0.000 0.326 104 C C 0.250 175.345 174.990 0.176 0.000 1.285 104 C CA -0.628 58.480 59.018 0.149 0.000 1.675 104 C CB 0.296 28.096 27.740 0.101 0.000 2.289 104 C HN 0.727 nan 8.230 nan 0.000 0.512 105 L N 1.923 123.235 121.223 0.148 0.000 2.503 105 L HA 0.760 5.100 4.340 -0.000 0.000 0.248 105 L C -1.270 175.655 176.870 0.092 0.000 1.126 105 L CA -0.785 54.141 54.840 0.143 0.000 0.929 105 L CB 1.335 43.502 42.059 0.181 0.000 1.544 105 L HN 0.491 nan 8.230 nan 0.000 0.404 106 Q N 0.236 120.061 119.800 0.042 0.000 2.451 106 Q HA 0.360 4.700 4.340 -0.000 0.000 0.281 106 Q C -1.669 174.218 176.000 -0.189 0.000 1.099 106 Q CA -0.933 54.852 55.803 -0.030 0.000 0.806 106 Q CB 2.519 31.226 28.738 -0.052 0.000 1.419 106 Q HN 0.772 nan 8.270 nan 0.000 0.427 107 D N 0.340 120.570 120.400 -0.283 0.000 2.398 107 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 107 D C -1.933 173.940 176.300 -0.712 0.000 1.227 107 D CA -1.738 51.782 54.000 -0.799 0.000 0.980 107 D CB 0.254 40.765 40.800 -0.481 0.000 1.106 107 D HN 0.138 nan 8.370 nan 0.000 0.493 108 P HA 0.005 nan 4.420 nan 0.000 0.226 108 P C 0.019 176.734 177.300 -0.974 0.000 1.146 108 P CA 0.995 63.539 63.100 -0.926 0.000 0.773 108 P CB -0.115 30.920 31.700 -1.109 0.000 0.772 109 F N -2.263 117.587 119.950 -0.167 0.000 2.791 109 F HA 0.460 4.987 4.527 -0.000 0.000 0.308 109 F C 1.507 177.271 175.800 -0.060 0.000 1.138 109 F CA -0.067 57.882 58.000 -0.085 0.000 1.294 109 F CB 0.165 39.133 39.000 -0.054 0.000 0.975 109 F HN -0.074 nan 8.300 nan 0.000 0.512 110 G N 0.956 109.753 108.800 -0.005 0.000 2.175 110 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 110 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 110 G C -0.174 174.741 174.900 0.025 0.000 0.982 110 G CA -0.246 44.858 45.100 0.008 0.000 0.641 110 G HN 0.261 nan 8.290 nan 0.000 0.527 111 L N 2.446 123.692 121.223 0.039 0.000 2.315 111 L HA 0.641 4.980 4.340 -0.000 0.000 0.283 111 L C -2.010 174.895 176.870 0.057 0.000 1.089 111 L CA -2.309 52.563 54.840 0.054 0.000 0.833 111 L CB 0.458 42.576 42.059 0.098 0.000 1.170 111 L HN -0.095 nan 8.230 nan 0.000 0.442 112 P HA 0.207 nan 4.420 nan 0.000 0.271 112 P C -1.097 176.288 177.300 0.142 0.000 1.220 112 P CA 0.207 63.366 63.100 0.098 0.000 0.768 112 P CB 0.588 32.357 31.700 0.115 0.000 0.848 113 L N 3.150 124.461 121.223 0.147 0.000 2.354 113 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 113 L C 0.400 177.369 176.870 0.165 0.000 1.005 113 L CA -0.579 54.367 54.840 0.178 0.000 0.819 113 L CB 2.099 44.280 42.059 0.203 0.000 1.311 113 L HN 0.251 nan 8.230 nan 0.000 0.423 114 E N 3.371 123.675 120.200 0.173 0.000 2.220 114 E HA 0.457 4.807 4.350 -0.000 0.000 0.256 114 E C -1.134 175.587 176.600 0.202 0.000 0.881 114 E CA -0.352 56.160 56.400 0.186 0.000 0.766 114 E CB 2.405 32.247 29.700 0.236 0.000 1.187 114 E HN 0.410 nan 8.360 nan 0.000 0.419 115 I N 4.595 125.262 120.570 0.162 0.000 2.325 115 I HA 0.286 4.455 4.170 -0.000 0.000 0.291 115 I C -0.513 175.716 176.117 0.186 0.000 1.019 115 I CA -0.645 60.718 61.300 0.104 0.000 1.302 115 I CB 0.069 38.073 38.000 0.007 0.000 1.401 115 I HN 0.506 nan 8.210 nan 0.000 0.485 116 Y N 6.486 126.824 120.300 0.063 0.000 2.644 116 Y HA 0.748 5.298 4.550 -0.000 0.000 0.338 116 Y C -1.310 174.695 175.900 0.175 0.000 1.119 116 Y CA -1.511 56.664 58.100 0.124 0.000 1.060 116 Y CB 1.238 39.779 38.460 0.135 0.000 1.294 116 Y HN 0.505 nan 8.280 nan 0.000 0.472 117 Y N -0.898 119.495 120.300 0.154 0.000 2.615 117 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 117 Y C 0.210 176.244 175.900 0.222 0.000 1.089 117 Y CA -1.534 56.603 58.100 0.061 0.000 1.049 117 Y CB 1.831 40.287 38.460 -0.008 0.000 1.296 117 Y HN 1.422 nan 8.280 nan 0.000 0.470 118 G N 2.306 111.088 108.800 -0.031 0.000 2.326 118 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.286 118 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.286 118 G C -2.712 172.182 174.900 -0.009 0.000 1.096 118 G CA -0.370 44.651 45.100 -0.132 0.000 1.003 118 G HN 0.674 nan 8.290 nan 0.000 0.503 119 P HA 0.519 nan 4.420 nan 0.000 0.274 119 P C 0.239 177.572 177.300 0.055 0.000 1.237 119 P CA 0.280 63.441 63.100 0.101 0.000 0.793 119 P CB 1.070 32.873 31.700 0.172 0.000 0.977 120 A N 2.078 124.922 122.820 0.039 0.000 2.366 120 A HA 0.316 4.636 4.320 -0.000 0.000 0.272 120 A C 0.172 177.775 177.584 0.032 0.000 1.135 120 A CA -0.316 51.752 52.037 0.051 0.000 0.804 120 A CB -0.101 18.941 19.000 0.070 0.000 1.064 120 A HN 0.535 nan 8.150 nan 0.000 0.499 121 E N 1.102 121.329 120.200 0.045 0.000 2.227 121 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 121 E C -0.750 175.868 176.600 0.030 0.000 0.907 121 E CA -0.571 55.816 56.400 -0.022 0.000 0.786 121 E CB 2.086 31.777 29.700 -0.014 0.000 1.191 121 E HN 0.654 nan 8.360 nan 0.000 0.411 122 I N -0.568 119.955 120.570 -0.078 0.000 2.925 122 I HA 0.282 4.452 4.170 -0.000 0.000 0.296 122 I C -0.213 175.859 176.117 -0.075 0.000 1.413 122 I CA -0.503 60.798 61.300 0.002 0.000 0.932 122 I CB -0.046 37.903 38.000 -0.086 0.000 1.873 122 I HN 0.454 nan 8.210 nan 0.000 0.619 123 F N 2.243 122.255 119.950 0.103 0.000 2.408 123 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 123 F C 2.653 178.503 175.800 0.083 0.000 1.090 123 F CA 1.272 59.322 58.000 0.084 0.000 1.427 123 F CB -0.159 38.900 39.000 0.098 0.000 1.070 123 F HN 0.621 nan 8.300 nan 0.000 0.549 124 H N -0.610 118.582 119.070 0.204 0.000 2.555 124 H HA 0.127 4.683 4.556 -0.000 0.000 0.269 124 H C -0.164 175.223 175.328 0.100 0.000 0.988 124 H CA 0.658 56.786 56.048 0.134 0.000 1.178 124 H CB -0.449 29.373 29.762 0.099 0.000 1.373 124 H HN 0.321 nan 8.280 nan 0.000 0.588 125 E N 3.136 123.118 120.200 -0.363 0.000 3.167 125 E HA 0.239 4.589 4.350 -0.000 0.000 0.212 125 E C -2.536 174.020 176.600 -0.074 0.000 1.143 125 E CA -2.144 54.119 56.400 -0.229 0.000 1.002 125 E CB 1.376 30.878 29.700 -0.329 0.000 1.315 125 E HN 0.375 nan 8.360 nan 0.000 0.422 126 P HA -0.123 nan 4.420 nan 0.000 0.265 126 P C -0.112 177.250 177.300 0.104 0.000 1.187 126 P CA -0.086 63.069 63.100 0.091 0.000 0.766 126 P CB 0.442 32.210 31.700 0.112 0.000 0.820 127 F N 4.015 123.971 119.950 0.010 0.000 2.608 127 F HA 0.157 4.684 4.527 -0.000 0.000 0.380 127 F C -0.253 175.577 175.800 0.050 0.000 1.083 127 F CA 0.039 58.057 58.000 0.031 0.000 1.266 127 F CB 0.079 39.111 39.000 0.053 0.000 1.076 127 F HN 0.149 nan 8.300 nan 0.000 0.574 128 L N 9.734 130.500 121.223 -0.762 0.000 2.457 128 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 128 L C -2.520 173.858 176.870 -0.821 0.000 0.979 128 L CA -2.265 52.199 54.840 -0.626 0.000 0.857 128 L CB 1.180 43.082 42.059 -0.263 0.000 1.213 128 L HN 0.408 nan 8.230 nan 0.000 0.418 129 P HA 0.178 nan 4.420 nan 0.000 0.272 129 P C -0.167 177.048 177.300 -0.141 0.000 1.223 129 P CA -0.082 62.798 63.100 -0.366 0.000 0.784 129 P CB 1.014 32.681 31.700 -0.056 0.000 0.923 130 S N -0.051 115.637 115.700 -0.020 0.000 2.558 130 S HA 0.304 4.774 4.470 -0.000 0.000 0.217 130 S C 0.810 175.398 174.600 -0.019 0.000 0.975 130 S CA 0.281 58.474 58.200 -0.013 0.000 0.912 130 S CB -0.045 63.170 63.200 0.024 0.000 0.776 130 S HN 0.773 nan 8.310 nan 0.000 0.526 131 A N 1.502 124.324 122.820 0.003 0.000 2.594 131 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 131 A C -3.189 174.388 177.584 -0.012 0.000 1.105 131 A CA -1.889 50.137 52.037 -0.019 0.000 0.694 131 A CB 0.486 19.478 19.000 -0.014 0.000 1.291 131 A HN -0.062 nan 8.150 nan 0.000 0.410 132 P HA 0.295 nan 4.420 nan 0.000 0.267 132 P C -0.912 176.382 177.300 -0.010 0.000 1.328 132 P CA 0.418 63.465 63.100 -0.088 0.000 0.990 132 P CB 0.403 31.956 31.700 -0.244 0.000 1.168 133 V N 2.971 122.911 119.914 0.043 0.000 2.668 133 V HA 0.223 4.343 4.120 -0.000 0.000 0.304 133 V C 1.270 177.384 176.094 0.035 0.000 1.071 133 V CA -0.148 62.189 62.300 0.061 0.000 0.894 133 V CB 2.067 33.938 31.823 0.080 0.000 1.008 133 V HN 0.425 nan 8.190 nan 0.000 0.425 134 S N 4.532 120.245 115.700 0.022 0.000 2.447 134 S HA 0.422 4.892 4.470 -0.000 0.000 0.233 134 S C 0.852 175.483 174.600 0.052 0.000 1.006 134 S CA 0.753 58.980 58.200 0.044 0.000 0.957 134 S CB -0.178 63.052 63.200 0.050 0.000 0.773 134 S HN 2.352 nan 8.310 nan 0.000 0.507 135 G N -0.556 108.196 108.800 -0.080 0.000 2.361 135 G HA2 0.376 4.335 3.960 -0.000 0.000 0.305 135 G HA3 0.376 4.335 3.960 -0.000 0.000 0.305 135 G C -1.460 173.182 174.900 -0.430 0.000 1.367 135 G CA -1.133 43.908 45.100 -0.099 0.000 0.951 135 G HN 0.181 nan 8.290 nan 0.000 0.615 136 F N -0.598 119.325 119.950 -0.044 0.000 2.538 136 F HA 0.625 5.152 4.527 -0.000 0.000 0.325 136 F C 0.627 176.385 175.800 -0.069 0.000 1.066 136 F CA -0.975 56.978 58.000 -0.078 0.000 0.946 136 F CB 2.513 41.433 39.000 -0.133 0.000 1.199 136 F HN 0.275 nan 8.300 nan 0.000 0.473 137 V N 2.261 122.242 119.914 0.112 0.000 2.372 137 V HA 0.281 4.401 4.120 -0.000 0.000 0.261 137 V C 0.304 176.420 176.094 0.036 0.000 1.055 137 V CA 0.210 62.538 62.300 0.046 0.000 0.930 137 V CB 0.122 31.949 31.823 0.006 0.000 1.031 137 V HN 1.071 nan 8.190 nan 0.000 0.479 138 T N 1.825 116.390 114.554 0.020 0.000 2.614 138 T HA 0.665 5.015 4.350 -0.000 0.000 0.163 138 T C 1.164 175.860 174.700 -0.007 0.000 0.806 138 T CA 0.713 62.812 62.100 -0.002 0.000 1.020 138 T CB 0.010 68.866 68.868 -0.020 0.000 2.539 138 T HN 1.335 nan 8.240 nan 0.000 0.380 139 G N 1.845 110.644 108.800 -0.003 0.000 2.596 139 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.295 139 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.295 139 G C 0.325 175.222 174.900 -0.005 0.000 1.240 139 G CA 0.778 45.883 45.100 0.007 0.000 0.985 139 G HN 0.661 nan 8.290 nan 0.000 0.555 140 D N 0.926 121.321 120.400 -0.008 0.000 2.309 140 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 140 D C 2.449 178.726 176.300 -0.037 0.000 0.968 140 D CA 1.315 55.301 54.000 -0.023 0.000 0.882 140 D CB -0.060 40.726 40.800 -0.024 0.000 0.918 140 D HN 0.609 nan 8.370 nan 0.000 0.503 141 Q N -0.210 119.569 119.800 -0.035 0.000 2.403 141 Q HA 0.298 4.638 4.340 -0.000 0.000 0.203 141 Q C 1.011 176.992 176.000 -0.032 0.000 0.932 141 Q CA 0.219 55.996 55.803 -0.043 0.000 0.945 141 Q CB 0.681 29.389 28.738 -0.050 0.000 1.045 141 Q HN 0.195 nan 8.270 nan 0.000 0.511 142 G N 1.379 110.165 108.800 -0.023 0.000 2.693 142 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.226 142 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.226 142 G C 0.223 175.119 174.900 -0.007 0.000 1.354 142 G CA -0.191 44.903 45.100 -0.011 0.000 0.873 142 G HN 0.237 nan 8.290 nan 0.000 0.562 143 I N 1.237 121.810 120.570 0.005 0.000 2.493 143 I HA 0.419 4.589 4.170 -0.000 0.000 0.254 143 I C 1.752 177.884 176.117 0.026 0.000 1.160 143 I CA 3.079 64.379 61.300 0.000 0.000 1.445 143 I CB -0.533 37.471 38.000 0.007 0.000 1.086 143 I HN 2.062 nan 8.210 nan 0.000 0.433 144 G N -0.983 107.847 108.800 0.050 0.000 2.491 144 G HA2 0.534 4.494 3.960 -0.000 0.000 0.183 144 G HA3 0.534 4.494 3.960 -0.000 0.000 0.183 144 G C -1.480 173.462 174.900 0.070 0.000 1.221 144 G CA -0.052 45.083 45.100 0.059 0.000 0.996 144 G HN 0.640 nan 8.290 nan 0.000 0.474 145 A N -1.140 121.752 122.820 0.121 0.000 2.593 145 A HA 1.043 5.363 4.320 -0.000 0.000 0.290 145 A C -1.182 176.564 177.584 0.270 0.000 1.126 145 A CA -0.034 52.054 52.037 0.085 0.000 0.695 145 A CB 1.371 20.328 19.000 -0.071 0.000 1.290 145 A HN 2.229 nan 8.150 nan 0.000 0.414 146 F N -1.547 118.448 119.950 0.076 0.000 2.645 146 F HA 0.744 5.271 4.527 -0.000 0.000 0.310 146 F C -1.235 174.527 175.800 -0.063 0.000 1.102 146 F CA -1.253 56.768 58.000 0.035 0.000 0.952 146 F CB 1.363 40.425 39.000 0.103 0.000 1.326 146 F HN 0.296 nan 8.300 nan 0.000 0.456 147 V N 2.812 122.760 119.914 0.055 0.000 2.333 147 V HA 0.478 4.598 4.120 -0.000 0.000 0.274 147 V C -0.191 175.996 176.094 0.156 0.000 1.028 147 V CA -0.484 61.795 62.300 -0.035 0.000 0.851 147 V CB 0.850 32.650 31.823 -0.039 0.000 1.000 147 V HN 0.752 nan 8.190 nan 0.000 0.456 148 R N 4.398 124.922 120.500 0.039 0.000 2.234 148 R HA 0.393 4.733 4.340 -0.000 0.000 0.324 148 R C -0.621 175.660 176.300 -0.031 0.000 1.054 148 R CA -0.072 56.090 56.100 0.103 0.000 0.912 148 R CB 0.194 30.512 30.300 0.030 0.000 1.030 148 R HN 0.715 nan 8.270 nan 0.000 0.455 149 C N 5.571 124.894 119.300 0.038 0.000 2.585 149 C HA 0.561 5.021 4.460 -0.000 0.000 0.406 149 C C 0.050 174.980 174.990 -0.099 0.000 1.312 149 C CA -0.606 58.395 59.018 -0.028 0.000 1.924 149 C CB -0.313 27.481 27.740 0.091 0.000 2.578 149 C HN 0.657 nan 8.230 nan 0.000 0.580 150 V N 1.884 121.667 119.914 -0.218 0.000 3.049 150 V HA 0.577 4.696 4.120 -0.000 0.000 0.309 150 V C -2.632 173.180 176.094 -0.470 0.000 1.148 150 V CA -1.703 60.356 62.300 -0.402 0.000 0.990 150 V CB 1.782 33.395 31.823 -0.350 0.000 1.039 150 V HN 0.530 nan 8.190 nan 0.000 0.430 151 P HA 0.199 nan 4.420 nan 0.000 0.235 151 P C -0.267 176.824 177.300 -0.348 0.000 1.177 151 P CA 1.011 63.833 63.100 -0.464 0.000 0.785 151 P CB 0.240 31.663 31.700 -0.462 0.000 0.885 152 D N -1.549 118.604 120.400 -0.412 0.000 2.323 152 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 152 D C 0.558 176.811 176.300 -0.079 0.000 1.347 152 D CA -0.085 53.837 54.000 -0.129 0.000 0.988 152 D CB 0.624 41.469 40.800 0.075 0.000 1.314 152 D HN -0.303 nan 8.370 nan 0.000 0.564 153 T N 1.193 115.666 114.554 -0.134 0.000 2.788 153 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 153 T C 1.866 176.470 174.700 -0.160 0.000 1.044 153 T CA 1.564 63.549 62.100 -0.192 0.000 1.139 153 T CB 0.144 68.837 68.868 -0.292 0.000 0.867 153 T HN 0.508 nan 8.240 nan 0.000 0.454 154 A N 1.602 124.361 122.820 -0.101 0.000 1.902 154 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 154 A C 2.228 179.824 177.584 0.020 0.000 1.181 154 A CA 1.940 53.945 52.037 -0.053 0.000 0.623 154 A CB -0.524 18.465 19.000 -0.019 0.000 0.818 154 A HN 0.478 nan 8.150 nan 0.000 0.443 155 K N -0.383 120.064 120.400 0.078 0.000 2.026 155 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 155 K C 2.171 178.868 176.600 0.161 0.000 1.048 155 K CA 1.243 57.604 56.287 0.123 0.000 0.929 155 K CB -0.341 32.275 32.500 0.194 0.000 0.713 155 K HN 0.355 nan 8.250 nan 0.000 0.439 156 A N 1.193 124.161 122.820 0.247 0.000 1.902 156 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 156 A C 2.153 179.908 177.584 0.285 0.000 1.181 156 A CA 1.516 53.739 52.037 0.310 0.000 0.623 156 A CB -0.452 18.720 19.000 0.286 0.000 0.818 156 A HN 0.298 nan 8.150 nan 0.000 0.443 157 M N -0.358 119.308 119.600 0.110 0.000 2.080 157 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 157 M C 2.539 178.902 176.300 0.104 0.000 1.068 157 M CA 1.780 57.119 55.300 0.064 0.000 1.109 157 M CB -1.426 31.139 32.600 -0.057 0.000 1.342 157 M HN 0.509 nan 8.290 nan 0.000 0.405 158 A N -0.482 122.391 122.820 0.090 0.000 1.908 158 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 158 A C 2.108 179.738 177.584 0.077 0.000 1.181 158 A CA 1.615 53.694 52.037 0.069 0.000 0.627 158 A CB -1.088 17.945 19.000 0.057 0.000 0.818 158 A HN 0.482 nan 8.150 nan 0.000 0.445 159 F N -0.937 118.986 119.950 -0.046 0.000 2.084 159 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 159 F C 2.143 177.848 175.800 -0.160 0.000 1.111 159 F CA 1.827 59.741 58.000 -0.142 0.000 1.224 159 F CB -0.375 38.474 39.000 -0.250 0.000 0.991 159 F HN 0.266 nan 8.300 nan 0.000 0.471 160 Y N 0.791 121.114 120.300 0.039 0.000 2.293 160 Y HA -0.190 4.359 4.550 -0.000 0.000 0.291 160 Y C 2.851 178.737 175.900 -0.023 0.000 1.137 160 Y CA 1.947 59.992 58.100 -0.092 0.000 1.202 160 Y CB -1.014 37.337 38.460 -0.182 0.000 0.990 160 Y HN 0.267 nan 8.280 nan 0.000 0.537 161 T N -2.906 111.709 114.554 0.103 0.000 2.837 161 T HA -0.063 4.287 4.350 -0.000 0.000 0.248 161 T C 1.608 176.299 174.700 -0.015 0.000 1.033 161 T CA 1.192 63.333 62.100 0.067 0.000 1.150 161 T CB -0.405 68.493 68.868 0.051 0.000 0.865 161 T HN 0.298 nan 8.240 nan 0.000 0.425 162 E N 0.826 120.998 120.200 -0.047 0.000 2.107 162 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 162 E C 2.374 178.894 176.600 -0.134 0.000 0.982 162 E CA 0.957 57.315 56.400 -0.071 0.000 0.809 162 E CB -0.127 29.546 29.700 -0.046 0.000 0.756 162 E HN 0.341 nan 8.360 nan 0.000 0.459 163 V N 0.901 120.666 119.914 -0.249 0.000 2.374 163 V HA -0.106 4.014 4.120 -0.000 0.000 0.241 163 V C 2.045 177.941 176.094 -0.329 0.000 1.034 163 V CA 1.088 63.181 62.300 -0.345 0.000 1.037 163 V CB -0.173 31.286 31.823 -0.606 0.000 0.682 163 V HN 0.213 nan 8.190 nan 0.000 0.463 164 L N 0.321 121.333 121.223 -0.351 0.000 2.529 164 L HA 0.335 4.675 4.340 -0.000 0.000 0.223 164 L C 1.733 178.567 176.870 -0.061 0.000 1.113 164 L CA 0.908 55.655 54.840 -0.155 0.000 0.861 164 L CB -0.278 41.785 42.059 0.008 0.000 1.012 164 L HN 0.603 nan 8.230 nan 0.000 0.461 165 G N 0.032 108.804 108.800 -0.047 0.000 2.143 165 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 165 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 165 G C 0.193 175.030 174.900 -0.104 0.000 0.981 165 G CA -0.330 44.716 45.100 -0.089 0.000 0.665 165 G HN 0.175 nan 8.290 nan 0.000 0.528 166 F N -0.518 119.376 119.950 -0.095 0.000 2.485 166 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 166 F C 1.022 176.714 175.800 -0.180 0.000 1.203 166 F CA -0.096 57.830 58.000 -0.123 0.000 1.295 166 F CB 1.074 40.035 39.000 -0.065 0.000 1.191 166 F HN -0.000 nan 8.300 nan 0.000 0.588 167 V N 2.963 122.784 119.914 -0.156 0.000 2.588 167 V HA 0.230 4.350 4.120 -0.000 0.000 0.304 167 V C -0.691 175.219 176.094 -0.308 0.000 1.042 167 V CA -1.026 61.092 62.300 -0.303 0.000 0.877 167 V CB 1.813 33.318 31.823 -0.530 0.000 0.996 167 V HN 0.494 nan 8.190 nan 0.000 0.425 168 L N 4.005 125.181 121.223 -0.078 0.000 2.534 168 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 168 L C 1.211 178.146 176.870 0.110 0.000 1.178 168 L CA 1.182 56.042 54.840 0.033 0.000 0.907 168 L CB 1.141 43.261 42.059 0.102 0.000 1.164 168 L HN 0.774 nan 8.230 nan 0.000 0.482 169 S N 2.411 118.193 115.700 0.137 0.000 2.355 169 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 169 S C -0.328 174.514 174.600 0.404 0.000 1.037 169 S CA 0.784 59.094 58.200 0.184 0.000 0.955 169 S CB -0.112 62.875 63.200 -0.354 0.000 0.877 169 S HN 0.949 nan 8.310 nan 0.000 0.488 170 D N -1.393 119.200 120.400 0.322 0.000 2.792 170 D HA 0.464 5.104 4.640 -0.000 0.000 0.335 170 D C -1.375 175.093 176.300 0.280 0.000 1.353 170 D CA -0.640 53.562 54.000 0.337 0.000 0.839 170 D CB 0.373 41.472 40.800 0.499 0.000 1.396 170 D HN 0.123 nan 8.370 nan 0.000 0.479 171 I N -0.312 120.388 120.570 0.217 0.000 2.582 171 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 171 I C -0.819 175.433 176.117 0.225 0.000 1.066 171 I CA -0.921 60.450 61.300 0.119 0.000 1.053 171 I CB 2.055 39.961 38.000 -0.156 0.000 1.241 171 I HN 0.282 nan 8.210 nan 0.000 0.421 172 I N 4.282 125.017 120.570 0.275 0.000 2.406 172 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 172 I C -0.895 175.321 176.117 0.164 0.000 0.999 172 I CA -0.710 60.727 61.300 0.228 0.000 1.124 172 I CB 1.721 39.854 38.000 0.222 0.000 1.289 172 I HN 0.413 nan 8.210 nan 0.000 0.441 173 D N 7.891 128.366 120.400 0.126 0.000 2.365 173 D HA 0.315 4.955 4.640 -0.000 0.000 0.237 173 D C -0.023 176.346 176.300 0.115 0.000 1.190 173 D CA 0.110 54.171 54.000 0.101 0.000 0.867 173 D CB 1.339 42.184 40.800 0.075 0.000 1.050 173 D HN 0.309 nan 8.370 nan 0.000 0.491 174 I N 2.505 123.155 120.570 0.134 0.000 2.301 174 I HA 0.014 4.184 4.170 -0.000 0.000 0.292 174 I C 0.674 176.858 176.117 0.112 0.000 1.046 174 I CA -0.561 60.825 61.300 0.143 0.000 1.282 174 I CB 0.806 38.938 38.000 0.220 0.000 1.409 174 I HN 0.044 nan 8.210 nan 0.000 0.484 175 Q N 6.022 125.871 119.800 0.080 0.000 2.286 175 Q HA 0.146 4.486 4.340 -0.000 0.000 0.267 175 Q C 0.426 176.453 176.000 0.046 0.000 1.028 175 Q CA 0.491 56.330 55.803 0.060 0.000 0.901 175 Q CB 0.962 29.729 28.738 0.049 0.000 1.183 175 Q HN 0.562 nan 8.270 nan 0.000 0.392 176 M N 1.632 121.259 119.600 0.046 0.000 2.556 176 M HA 0.328 4.808 4.480 -0.000 0.000 0.259 176 M C 0.884 177.195 176.300 0.018 0.000 1.175 176 M CA 1.043 56.359 55.300 0.027 0.000 1.202 176 M CB -0.554 32.073 32.600 0.045 0.000 1.298 176 M HN 0.628 nan 8.290 nan 0.000 0.492 177 G N -0.171 108.644 108.800 0.025 0.000 3.211 177 G HA2 0.489 4.449 3.960 -0.000 0.000 0.262 177 G HA3 0.489 4.449 3.960 -0.000 0.000 0.262 177 G C -2.285 172.628 174.900 0.022 0.000 1.352 177 G CA -0.633 44.479 45.100 0.020 0.000 1.004 177 G HN 0.008 nan 8.290 nan 0.000 0.559 178 P HA -0.046 nan 4.420 nan 0.000 0.215 178 P C 0.306 177.619 177.300 0.022 0.000 1.153 178 P CA 1.310 64.422 63.100 0.020 0.000 0.853 178 P CB 0.436 32.146 31.700 0.017 0.000 0.788 179 E N -0.762 119.452 120.200 0.022 0.000 4.170 179 E HA 0.265 4.614 4.350 -0.000 0.000 0.215 179 E C -0.828 175.789 176.600 0.027 0.000 1.119 179 E CA -0.097 56.317 56.400 0.024 0.000 1.396 179 E CB 0.813 30.525 29.700 0.020 0.000 1.182 179 E HN -0.004 nan 8.360 nan 0.000 0.438 180 T N 0.748 115.321 114.554 0.032 0.000 3.109 180 T HA 0.334 4.683 4.350 -0.000 0.000 0.311 180 T C -0.744 173.985 174.700 0.048 0.000 1.011 180 T CA -0.773 61.350 62.100 0.037 0.000 1.026 180 T CB 1.575 70.464 68.868 0.035 0.000 1.047 180 T HN 0.187 nan 8.240 nan 0.000 0.448 181 S N 1.468 117.200 115.700 0.055 0.000 2.595 181 S HA 0.876 5.346 4.470 -0.000 0.000 0.281 181 S C -1.076 173.572 174.600 0.080 0.000 1.117 181 S CA -0.782 57.460 58.200 0.071 0.000 0.873 181 S CB 1.734 64.974 63.200 0.067 0.000 1.108 181 S HN 0.457 nan 8.310 nan 0.000 0.477 182 V N 2.850 122.828 119.914 0.108 0.000 2.448 182 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 182 V C -2.451 173.685 176.094 0.070 0.000 1.025 182 V CA -1.957 60.398 62.300 0.091 0.000 0.859 182 V CB 1.787 33.703 31.823 0.155 0.000 0.988 182 V HN 0.853 nan 8.190 nan 0.000 0.431 183 P HA 0.321 nan 4.420 nan 0.000 0.274 183 P C -0.400 176.943 177.300 0.072 0.000 1.470 183 P CA -0.042 63.099 63.100 0.070 0.000 1.001 183 P CB 0.906 32.681 31.700 0.124 0.000 1.332 184 A N 4.302 127.120 122.820 -0.004 0.000 2.409 184 A HA 0.291 4.611 4.320 -0.000 0.000 0.267 184 A C -0.346 177.135 177.584 -0.173 0.000 1.127 184 A CA -0.130 51.802 52.037 -0.175 0.000 0.795 184 A CB -0.398 18.438 19.000 -0.273 0.000 1.061 184 A HN 0.515 nan 8.150 nan 0.000 0.502 185 H N 1.217 120.051 119.070 -0.392 0.000 2.519 185 H HA 0.501 5.057 4.556 -0.000 0.000 0.316 185 H C -1.226 173.839 175.328 -0.439 0.000 1.065 185 H CA -0.338 55.572 56.048 -0.229 0.000 1.264 185 H CB 0.701 30.369 29.762 -0.157 0.000 1.413 185 H HN 0.524 nan 8.280 nan 0.000 0.465 186 F N 3.677 123.587 119.950 -0.067 0.000 2.404 186 F HA 0.348 4.875 4.527 -0.000 0.000 0.354 186 F C -0.246 175.502 175.800 -0.087 0.000 1.122 186 F CA -0.617 57.292 58.000 -0.152 0.000 1.080 186 F CB 0.760 39.644 39.000 -0.194 0.000 1.131 186 F HN 0.226 nan 8.300 nan 0.000 0.471 187 L N 4.608 125.847 121.223 0.026 0.000 2.329 187 L HA 0.511 4.850 4.340 -0.000 0.000 0.279 187 L C -0.119 176.834 176.870 0.139 0.000 1.014 187 L CA -0.911 53.941 54.840 0.020 0.000 0.814 187 L CB 1.626 43.639 42.059 -0.075 0.000 1.257 187 L HN 0.631 nan 8.230 nan 0.000 0.424 188 H N 1.068 120.180 119.070 0.071 0.000 2.651 188 H HA 0.468 5.023 4.556 -0.000 0.000 0.353 188 H C -0.195 175.123 175.328 -0.016 0.000 1.178 188 H CA -0.937 55.115 56.048 0.007 0.000 1.224 188 H CB 2.236 31.896 29.762 -0.169 0.000 1.702 188 H HN 0.842 nan 8.280 nan 0.000 0.550 189 C N 1.130 120.433 119.300 0.005 0.000 3.722 189 C HA 0.397 4.857 4.460 -0.000 0.000 0.279 189 C C -0.396 174.524 174.990 -0.116 0.000 1.819 189 C CA -0.058 58.809 59.018 -0.253 0.000 1.744 189 C CB -1.764 25.502 27.740 -0.790 0.000 3.247 189 C HN 0.970 nan 8.230 nan 0.000 0.549 190 N N -0.817 117.880 118.700 -0.005 0.000 3.465 190 N HA 0.379 5.119 4.740 -0.000 0.000 0.332 190 N C 0.844 176.295 175.510 -0.098 0.000 1.492 190 N CA 0.104 53.123 53.050 -0.052 0.000 0.867 190 N CB -0.165 38.275 38.487 -0.078 0.000 1.899 190 N HN -0.014 nan 8.380 nan 0.000 0.502 191 G N -1.032 107.700 108.800 -0.113 0.000 2.470 191 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 191 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 191 G C 0.365 175.157 174.900 -0.179 0.000 1.121 191 G CA 0.307 45.316 45.100 -0.151 0.000 0.766 191 G HN 0.597 nan 8.290 nan 0.000 0.553 192 R N 0.488 120.905 120.500 -0.138 0.000 2.484 192 R HA 0.019 4.359 4.340 -0.000 0.000 0.293 192 R C 1.613 177.811 176.300 -0.170 0.000 1.023 192 R CA -0.323 55.695 56.100 -0.137 0.000 1.037 192 R CB 0.077 30.312 30.300 -0.109 0.000 0.951 192 R HN 0.411 nan 8.270 nan 0.000 0.418 193 H N 4.366 123.265 119.070 -0.284 0.000 2.325 193 H HA -0.191 4.364 4.556 -0.000 0.000 0.293 193 H C -0.268 175.012 175.328 -0.080 0.000 1.106 193 H CA 2.230 58.074 56.048 -0.339 0.000 1.247 193 H CB 0.247 29.826 29.762 -0.303 0.000 1.359 193 H HN 0.730 nan 8.280 nan 0.000 0.488 194 H N -3.558 115.522 119.070 0.017 0.000 3.012 194 H HA 0.297 4.852 4.556 -0.000 0.000 0.367 194 H C -0.250 175.106 175.328 0.048 0.000 1.211 194 H CA -0.178 55.896 56.048 0.042 0.000 1.139 194 H CB 1.589 31.462 29.762 0.186 0.000 1.838 194 H HN -0.061 nan 8.280 nan 0.000 0.550 195 T N 1.681 116.280 114.554 0.074 0.000 2.999 195 T HA 0.326 4.676 4.350 -0.000 0.000 0.247 195 T C 0.780 175.372 174.700 -0.180 0.000 1.012 195 T CA 0.415 62.514 62.100 -0.002 0.000 1.048 195 T CB 0.307 69.261 68.868 0.145 0.000 1.020 195 T HN 0.468 nan 8.240 nan 0.000 0.478 196 I N 1.314 121.735 120.570 -0.249 0.000 2.499 196 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 196 I C -0.866 174.988 176.117 -0.438 0.000 1.048 196 I CA -1.198 59.720 61.300 -0.637 0.000 1.062 196 I CB 2.036 39.388 38.000 -1.080 0.000 1.238 196 I HN 0.043 nan 8.210 nan 0.000 0.426 197 A N 7.341 129.891 122.820 -0.451 0.000 2.325 197 A HA 0.898 5.218 4.320 -0.000 0.000 0.333 197 A C -0.939 176.311 177.584 -0.558 0.000 1.155 197 A CA -0.512 51.157 52.037 -0.614 0.000 0.814 197 A CB 1.119 19.551 19.000 -0.947 0.000 1.206 197 A HN 0.693 nan 8.150 nan 0.000 0.482 198 L N 1.499 122.408 121.223 -0.523 0.000 2.333 198 L HA 0.743 5.083 4.340 -0.000 0.000 0.280 198 L C 0.112 176.725 176.870 -0.429 0.000 1.004 198 L CA -0.331 54.262 54.840 -0.411 0.000 0.820 198 L CB 1.795 43.657 42.059 -0.329 0.000 1.247 198 L HN 0.849 nan 8.230 nan 0.000 0.416 199 A N 2.479 125.005 122.820 -0.490 0.000 2.520 199 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 199 A C -0.452 176.788 177.584 -0.573 0.000 1.051 199 A CA -0.469 51.168 52.037 -0.667 0.000 0.690 199 A CB 1.755 19.954 19.000 -1.335 0.000 1.281 199 A HN 0.730 nan 8.150 nan 0.000 0.402 200 A N 2.165 124.743 122.820 -0.404 0.000 3.168 200 A HA 0.587 4.906 4.320 -0.000 0.000 0.260 200 A C -0.271 177.267 177.584 -0.078 0.000 1.598 200 A CA -0.212 51.690 52.037 -0.225 0.000 1.285 200 A CB -1.060 17.853 19.000 -0.146 0.000 1.149 200 A HN 0.603 nan 8.150 nan 0.000 0.630 201 F N 1.350 121.274 119.950 -0.043 0.000 2.418 201 F HA 0.309 4.836 4.527 -0.000 0.000 0.341 201 F C -1.184 174.612 175.800 -0.006 0.000 1.120 201 F CA -2.041 55.952 58.000 -0.012 0.000 1.232 201 F CB 1.174 40.187 39.000 0.022 0.000 1.175 201 F HN 0.319 nan 8.300 nan 0.000 0.569 202 P HA 0.198 nan 4.420 nan 0.000 0.214 202 P C -0.763 176.594 177.300 0.095 0.000 1.826 202 P CA 0.413 63.577 63.100 0.107 0.000 0.977 202 P CB 0.226 31.969 31.700 0.072 0.000 1.930 203 I N 1.669 122.316 120.570 0.127 0.000 2.569 203 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 203 I C -1.671 174.500 176.117 0.090 0.000 1.028 203 I CA -3.273 58.093 61.300 0.110 0.000 1.082 203 I CB 3.321 41.421 38.000 0.167 0.000 1.264 203 I HN -0.204 nan 8.210 nan 0.000 0.429 204 P HA 0.062 nan 4.420 nan 0.000 0.241 204 P C -0.518 176.821 177.300 0.064 0.000 1.191 204 P CA 0.642 63.775 63.100 0.055 0.000 0.771 204 P CB -0.015 31.712 31.700 0.044 0.000 0.929 205 K N 0.062 120.513 120.400 0.086 0.000 2.090 205 K HA 0.271 4.591 4.320 -0.000 0.000 0.249 205 K C 1.409 178.069 176.600 0.101 0.000 0.995 205 K CA -0.599 55.745 56.287 0.095 0.000 0.914 205 K CB 0.983 33.553 32.500 0.117 0.000 1.057 205 K HN -0.107 nan 8.250 nan 0.000 0.462 206 R N 0.262 120.814 120.500 0.087 0.000 2.115 206 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 206 R C 0.928 177.296 176.300 0.114 0.000 1.100 206 R CA 1.012 57.158 56.100 0.076 0.000 0.980 206 R CB -0.303 30.016 30.300 0.030 0.000 0.875 206 R HN 0.609 nan 8.270 nan 0.000 0.445 207 I N -4.285 116.375 120.570 0.150 0.000 2.828 207 I HA 0.230 4.399 4.170 -0.000 0.000 0.302 207 I C 0.958 177.254 176.117 0.299 0.000 1.101 207 I CA -0.893 60.545 61.300 0.231 0.000 1.031 207 I CB 1.964 40.091 38.000 0.211 0.000 1.231 207 I HN -0.130 nan 8.210 nan 0.000 0.427 208 H N 3.668 122.908 119.070 0.283 0.000 2.384 208 H HA 0.120 4.676 4.556 -0.000 0.000 0.300 208 H C -0.426 175.154 175.328 0.419 0.000 1.057 208 H CA 1.614 57.868 56.048 0.343 0.000 1.370 208 H CB 0.449 30.495 29.762 0.473 0.000 1.417 208 H HN 0.846 nan 8.280 nan 0.000 0.527 209 H N -2.250 117.072 119.070 0.420 0.000 2.950 209 H HA 0.196 4.752 4.556 -0.000 0.000 0.307 209 H C -1.597 174.044 175.328 0.520 0.000 1.403 209 H CA -0.754 55.522 56.048 0.381 0.000 1.145 209 H CB 0.364 30.337 29.762 0.350 0.000 1.844 209 H HN 0.088 nan 8.280 nan 0.000 0.515 210 F N 1.266 121.460 119.950 0.406 0.000 2.538 210 F HA 0.714 5.241 4.527 -0.000 0.000 0.325 210 F C -0.654 175.373 175.800 0.378 0.000 1.066 210 F CA -1.243 56.968 58.000 0.352 0.000 0.946 210 F CB 2.161 41.395 39.000 0.390 0.000 1.199 210 F HN 0.455 nan 8.300 nan 0.000 0.473 211 M N 4.824 124.591 119.600 0.280 0.000 2.321 211 M HA 0.562 5.042 4.480 -0.000 0.000 0.315 211 M C -2.194 174.148 176.300 0.071 0.000 1.052 211 M CA -0.659 54.697 55.300 0.093 0.000 0.936 211 M CB 1.936 34.623 32.600 0.145 0.000 1.639 211 M HN 0.894 nan 8.290 nan 0.000 0.433 212 L N 3.258 124.441 121.223 -0.066 0.000 2.342 212 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 212 L C -0.373 176.407 176.870 -0.151 0.000 1.008 212 L CA -0.608 54.187 54.840 -0.075 0.000 0.818 212 L CB 2.224 44.203 42.059 -0.134 0.000 1.296 212 L HN 0.671 nan 8.230 nan 0.000 0.427 213 Q N 2.040 121.818 119.800 -0.037 0.000 2.333 213 Q HA 0.696 5.036 4.340 -0.000 0.000 0.265 213 Q C -1.115 174.884 176.000 -0.003 0.000 0.989 213 Q CA -0.573 55.200 55.803 -0.051 0.000 0.842 213 Q CB 2.094 30.812 28.738 -0.033 0.000 1.262 213 Q HN 0.776 nan 8.270 nan 0.000 0.451 214 A N 3.581 126.333 122.820 -0.113 0.000 2.269 214 A HA 0.333 4.653 4.320 -0.000 0.000 0.319 214 A C 0.323 177.959 177.584 0.086 0.000 1.110 214 A CA -0.633 51.309 52.037 -0.159 0.000 0.847 214 A CB 0.667 19.570 19.000 -0.163 0.000 1.161 214 A HN 0.960 nan 8.150 nan 0.000 0.497 215 N N -0.183 118.547 118.700 0.050 0.000 2.188 215 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 215 N C 0.797 176.527 175.510 0.367 0.000 1.018 215 N CA 1.808 54.958 53.050 0.167 0.000 0.858 215 N CB -0.243 38.293 38.487 0.082 0.000 0.989 215 N HN 0.882 nan 8.380 nan 0.000 0.426 216 T N -3.037 111.653 114.554 0.225 0.000 2.916 216 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 216 T C 1.079 175.483 174.700 -0.494 0.000 1.064 216 T CA -0.829 61.235 62.100 -0.060 0.000 1.011 216 T CB 1.656 70.496 68.868 -0.046 0.000 1.152 216 T HN -0.107 nan 8.240 nan 0.000 0.510 217 I N 0.536 120.467 120.570 -1.065 0.000 2.394 217 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 217 I C 1.590 177.493 176.117 -0.357 0.000 1.136 217 I CA 1.624 62.385 61.300 -0.899 0.000 1.425 217 I CB -0.272 37.093 38.000 -1.057 0.000 1.079 217 I HN 0.673 nan 8.210 nan 0.000 0.425 218 D N 0.750 120.979 120.400 -0.284 0.000 2.144 218 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 218 D C 1.715 177.999 176.300 -0.027 0.000 0.978 218 D CA 1.132 54.995 54.000 -0.228 0.000 0.833 218 D CB -0.317 40.374 40.800 -0.181 0.000 0.961 218 D HN 0.400 nan 8.370 nan 0.000 0.470 219 D N 0.339 120.798 120.400 0.097 0.000 2.116 219 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 219 D C 2.294 178.785 176.300 0.317 0.000 0.998 219 D CA 0.615 54.766 54.000 0.251 0.000 0.836 219 D CB -0.230 40.712 40.800 0.236 0.000 0.951 219 D HN 0.092 nan 8.370 nan 0.000 0.449 220 V N 0.842 120.952 119.914 0.326 0.000 2.307 220 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 220 V C 2.577 178.807 176.094 0.227 0.000 1.045 220 V CA 1.991 64.554 62.300 0.438 0.000 1.024 220 V CB -1.048 31.043 31.823 0.446 0.000 0.651 220 V HN 0.235 nan 8.190 nan 0.000 0.449 221 G N -1.530 107.286 108.800 0.028 0.000 2.446 221 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.217 221 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.217 221 G C 1.540 176.398 174.900 -0.071 0.000 1.168 221 G CA 1.011 46.046 45.100 -0.109 0.000 0.771 221 G HN 0.542 nan 8.290 nan 0.000 0.551 222 Y N 0.950 121.233 120.300 -0.029 0.000 2.200 222 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 222 Y C 3.224 179.064 175.900 -0.100 0.000 1.137 222 Y CA 0.535 58.606 58.100 -0.049 0.000 1.163 222 Y CB 0.007 38.444 38.460 -0.037 0.000 0.988 222 Y HN 0.285 nan 8.280 nan 0.000 0.518 223 A N -0.091 122.729 122.820 -0.001 0.000 1.933 223 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 223 A C 1.989 179.412 177.584 -0.268 0.000 1.175 223 A CA 1.346 53.244 52.037 -0.232 0.000 0.628 223 A CB -1.231 17.264 19.000 -0.841 0.000 0.814 223 A HN 0.562 nan 8.150 nan 0.000 0.444 224 F N 1.300 120.887 119.950 -0.604 0.000 2.095 224 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 224 F C 1.788 177.283 175.800 -0.509 0.000 1.104 224 F CA 2.321 59.664 58.000 -1.095 0.000 1.232 224 F CB -0.195 38.270 39.000 -0.892 0.000 0.987 224 F HN 0.244 nan 8.300 nan 0.000 0.475 225 D N -0.117 120.258 120.400 -0.041 0.000 2.117 225 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 225 D C 2.413 178.649 176.300 -0.107 0.000 0.987 225 D CA 1.187 55.174 54.000 -0.022 0.000 0.829 225 D CB -0.316 40.525 40.800 0.068 0.000 0.961 225 D HN 0.325 nan 8.370 nan 0.000 0.460 226 R N -0.040 120.398 120.500 -0.104 0.000 2.081 226 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 226 R C 2.442 178.674 176.300 -0.114 0.000 1.131 226 R CA 0.660 56.706 56.100 -0.088 0.000 0.960 226 R CB -0.375 29.877 30.300 -0.081 0.000 0.856 226 R HN 0.233 nan 8.270 nan 0.000 0.436 227 L N 0.331 121.440 121.223 -0.189 0.000 2.217 227 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 227 L C 2.010 178.746 176.870 -0.224 0.000 1.107 227 L CA 0.897 55.645 54.840 -0.153 0.000 0.783 227 L CB -0.263 41.748 42.059 -0.080 0.000 0.919 227 L HN 0.128 nan 8.230 nan 0.000 0.442 228 D N 0.082 120.265 120.400 -0.361 0.000 2.149 228 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 228 D C 2.197 178.412 176.300 -0.142 0.000 0.972 228 D CA 1.220 55.036 54.000 -0.307 0.000 0.835 228 D CB 0.198 40.783 40.800 -0.358 0.000 0.966 228 D HN 0.209 nan 8.370 nan 0.000 0.476 229 A N 0.335 123.094 122.820 -0.101 0.000 1.972 229 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 229 A C 2.206 179.770 177.584 -0.033 0.000 1.169 229 A CA 1.903 53.912 52.037 -0.048 0.000 0.635 229 A CB -0.697 18.287 19.000 -0.026 0.000 0.810 229 A HN 0.285 nan 8.150 nan 0.000 0.446 230 A N -1.772 121.028 122.820 -0.033 0.000 2.238 230 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 230 A C 1.770 179.334 177.584 -0.033 0.000 1.177 230 A CA 1.146 53.179 52.037 -0.007 0.000 0.804 230 A CB -0.954 18.071 19.000 0.042 0.000 0.823 230 A HN 1.880 nan 8.150 nan 0.000 0.482 231 G N -0.496 108.270 108.800 -0.057 0.000 2.160 231 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 231 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 231 G C 0.780 175.642 174.900 -0.064 0.000 1.008 231 G CA 0.619 45.683 45.100 -0.060 0.000 0.724 231 G HN 0.579 nan 8.290 nan 0.000 0.514 232 R N -0.816 119.641 120.500 -0.072 0.000 2.397 232 R HA 0.263 4.603 4.340 -0.000 0.000 0.241 232 R C 1.057 177.330 176.300 -0.046 0.000 0.914 232 R CA -0.414 55.653 56.100 -0.055 0.000 1.071 232 R CB 0.486 30.775 30.300 -0.018 0.000 1.116 232 R HN 0.375 nan 8.270 nan 0.000 0.524 233 I N 2.324 122.831 120.570 -0.105 0.000 2.683 233 I HA -0.084 4.086 4.170 -0.000 0.000 0.286 233 I C 1.570 177.691 176.117 0.007 0.000 1.175 233 I CA 1.138 62.382 61.300 -0.094 0.000 1.429 233 I CB 0.963 38.785 38.000 -0.296 0.000 1.371 233 I HN 0.210 nan 8.210 nan 0.000 0.569 234 T N 0.576 115.184 114.554 0.090 0.000 2.955 234 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 234 T C 0.699 175.466 174.700 0.111 0.000 1.002 234 T CA -0.141 62.004 62.100 0.074 0.000 0.970 234 T CB 0.430 69.326 68.868 0.046 0.000 1.091 234 T HN 0.415 nan 8.240 nan 0.000 0.495 235 S N 0.626 116.463 115.700 0.228 0.000 2.549 235 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 235 S C -0.484 174.373 174.600 0.428 0.000 1.109 235 S CA -0.890 57.477 58.200 0.277 0.000 0.905 235 S CB 1.673 65.067 63.200 0.323 0.000 1.081 235 S HN 0.314 nan 8.310 nan 0.000 0.477 236 L N 1.929 123.370 121.223 0.364 0.000 2.476 236 L HA 0.356 4.696 4.340 -0.000 0.000 0.255 236 L C 0.137 177.242 176.870 0.393 0.000 1.218 236 L CA -0.665 54.393 54.840 0.365 0.000 0.819 236 L CB 0.085 42.265 42.059 0.202 0.000 1.119 236 L HN 0.502 nan 8.230 nan 0.000 0.485 237 L N 0.498 121.841 121.223 0.200 0.000 2.506 237 L HA 0.239 4.579 4.340 -0.000 0.000 0.281 237 L C 0.632 177.575 176.870 0.122 0.000 1.228 237 L CA 0.429 55.390 54.840 0.202 0.000 0.850 237 L CB 0.142 42.232 42.059 0.052 0.000 1.110 237 L HN 0.777 nan 8.230 nan 0.000 0.496 238 G N 2.189 110.844 108.800 -0.243 0.000 2.495 238 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 238 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 238 G C -1.966 171.988 174.900 -1.575 0.000 1.397 238 G CA -0.756 43.704 45.100 -1.066 0.000 0.790 238 G HN 0.504 nan 8.290 nan 0.000 0.486 239 R N -0.070 119.358 120.500 -1.787 0.000 2.574 239 R HA 0.424 4.764 4.340 -0.000 0.000 0.288 239 R C -0.928 174.928 176.300 -0.739 0.000 1.004 239 R CA -0.767 54.610 56.100 -1.205 0.000 0.895 239 R CB 1.087 30.551 30.300 -1.394 0.000 1.191 239 R HN 0.648 nan 8.270 nan 0.000 0.444 240 H N 1.520 120.440 119.070 -0.251 0.000 2.690 240 H HA 0.023 4.579 4.556 -0.000 0.000 0.365 240 H C 1.026 176.222 175.328 -0.220 0.000 1.142 240 H CA 0.877 56.844 56.048 -0.135 0.000 1.417 240 H CB 1.800 31.515 29.762 -0.078 0.000 1.446 240 H HN 0.766 nan 8.280 nan 0.000 0.599 241 T N -0.111 114.402 114.554 -0.068 0.000 2.777 241 T HA -0.196 4.153 4.350 -0.000 0.000 0.266 241 T C 1.506 175.997 174.700 -0.348 0.000 1.040 241 T CA 1.297 63.300 62.100 -0.162 0.000 1.141 241 T CB 0.100 68.880 68.868 -0.146 0.000 0.868 241 T HN 0.626 nan 8.240 nan 0.000 0.444 242 N N 2.724 121.073 118.700 -0.584 0.000 2.245 242 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 242 N C 1.461 176.645 175.510 -0.544 0.000 1.036 242 N CA 1.667 54.324 53.050 -0.654 0.000 0.857 242 N CB -0.804 37.188 38.487 -0.825 0.000 1.015 242 N HN 0.586 nan 8.380 nan 0.000 0.436 243 D N -0.363 119.577 120.400 -0.767 0.000 2.354 243 D HA -0.067 4.573 4.640 -0.000 0.000 0.209 243 D C -0.093 176.057 176.300 -0.251 0.000 1.015 243 D CA 0.155 53.739 54.000 -0.694 0.000 0.867 243 D CB -0.391 40.010 40.800 -0.665 0.000 0.933 243 D HN 0.401 nan 8.370 nan 0.000 0.520 244 Q N -0.302 119.399 119.800 -0.164 0.000 2.481 244 Q HA -0.150 4.189 4.340 -0.000 0.000 0.272 244 Q C -0.547 175.393 176.000 -0.099 0.000 1.157 244 Q CA 0.974 56.713 55.803 -0.106 0.000 0.935 244 Q CB -2.953 25.745 28.738 -0.067 0.000 1.338 244 Q HN 0.274 nan 8.270 nan 0.000 0.494 245 T N 1.316 115.844 114.554 -0.043 0.000 2.888 245 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 245 T C 0.333 175.018 174.700 -0.023 0.000 1.001 245 T CA -0.147 61.951 62.100 -0.004 0.000 1.147 245 T CB 0.542 69.472 68.868 0.103 0.000 0.931 245 T HN 0.245 nan 8.240 nan 0.000 0.541 246 L N 4.650 125.895 121.223 0.036 0.000 2.257 246 L HA 0.552 4.892 4.340 -0.000 0.000 0.290 246 L C 0.113 177.067 176.870 0.141 0.000 1.044 246 L CA -0.056 54.799 54.840 0.025 0.000 0.810 246 L CB 0.321 42.549 42.059 0.282 0.000 1.193 246 L HN 0.858 nan 8.230 nan 0.000 0.425 247 S N 3.461 119.224 115.700 0.105 0.000 2.688 247 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 247 S C -0.837 173.976 174.600 0.355 0.000 1.175 247 S CA -0.814 57.498 58.200 0.186 0.000 0.818 247 S CB 1.820 65.024 63.200 0.008 0.000 1.157 247 S HN 0.507 nan 8.310 nan 0.000 0.482 248 F N -1.451 118.626 119.950 0.212 0.000 2.640 248 F HA 0.882 5.409 4.527 -0.000 0.000 0.324 248 F C -1.621 174.205 175.800 0.043 0.000 1.077 248 F CA -1.519 56.649 58.000 0.281 0.000 0.965 248 F CB 0.699 39.977 39.000 0.463 0.000 1.351 248 F HN 0.628 nan 8.300 nan 0.000 0.487 249 Y N 0.803 121.207 120.300 0.172 0.000 2.468 249 Y HA 0.797 5.347 4.550 -0.000 0.000 0.342 249 Y C 0.007 176.001 175.900 0.156 0.000 1.021 249 Y CA -0.900 57.194 58.100 -0.010 0.000 1.079 249 Y CB 2.180 40.590 38.460 -0.082 0.000 1.226 249 Y HN 1.009 nan 8.280 nan 0.000 0.460 250 A N 1.482 124.419 122.820 0.195 0.000 2.556 250 A HA 0.508 4.828 4.320 -0.000 0.000 0.294 250 A C -1.630 175.983 177.584 0.050 0.000 1.091 250 A CA -0.957 51.173 52.037 0.155 0.000 0.704 250 A CB 1.169 20.306 19.000 0.228 0.000 1.300 250 A HN 0.647 nan 8.150 nan 0.000 0.406 251 D N 1.987 122.371 120.400 -0.026 0.000 2.389 251 D HA 0.397 5.037 4.640 -0.000 0.000 0.247 251 D C 0.920 177.008 176.300 -0.354 0.000 1.128 251 D CA 0.735 54.651 54.000 -0.140 0.000 0.884 251 D CB 1.367 42.082 40.800 -0.142 0.000 1.194 251 D HN 0.699 nan 8.370 nan 0.000 0.441 252 T N -0.710 113.528 114.554 -0.526 0.000 2.788 252 T HA 0.300 4.650 4.350 -0.000 0.000 0.280 252 T C -1.874 172.278 174.700 -0.915 0.000 0.984 252 T CA -1.394 59.956 62.100 -1.250 0.000 0.972 252 T CB 1.206 69.415 68.868 -1.099 0.000 1.039 252 T HN -0.001 nan 8.240 nan 0.000 0.530 253 P HA 0.117 nan 4.420 nan 0.000 0.230 253 P C -0.009 177.200 177.300 -0.152 0.000 1.158 253 P CA 0.374 63.147 63.100 -0.546 0.000 0.769 253 P CB 0.076 31.430 31.700 -0.575 0.000 0.807 254 S N 1.259 116.961 115.700 0.003 0.000 2.430 254 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 254 S C -2.367 172.259 174.600 0.043 0.000 1.143 254 S CA -1.170 57.129 58.200 0.166 0.000 1.067 254 S CB 0.139 63.550 63.200 0.351 0.000 0.964 254 S HN -0.010 nan 8.310 nan 0.000 0.485 255 P HA 0.099 nan 4.420 nan 0.000 0.264 255 P C 0.429 177.737 177.300 0.014 0.000 1.183 255 P CA 0.434 63.533 63.100 -0.001 0.000 0.763 255 P CB 0.131 31.835 31.700 0.006 0.000 0.807 256 M N -0.552 119.041 119.600 -0.013 0.000 2.931 256 M HA -0.220 4.260 4.480 -0.000 0.000 0.190 256 M C -0.406 175.888 176.300 -0.011 0.000 0.626 256 M CA 1.127 56.418 55.300 -0.016 0.000 0.722 256 M CB -1.774 30.834 32.600 0.013 0.000 2.597 256 M HN 0.314 nan 8.290 nan 0.000 0.299 257 I N 0.721 121.303 120.570 0.020 0.000 2.378 257 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 257 I C 0.379 176.510 176.117 0.023 0.000 0.992 257 I CA -0.405 60.943 61.300 0.080 0.000 1.154 257 I CB 1.666 39.797 38.000 0.219 0.000 1.315 257 I HN 0.099 nan 8.210 nan 0.000 0.448 258 E N 4.208 124.429 120.200 0.035 0.000 2.281 258 E HA 0.612 4.962 4.350 -0.000 0.000 0.257 258 E C -1.327 175.314 176.600 0.069 0.000 0.971 258 E CA -0.847 55.568 56.400 0.026 0.000 0.839 258 E CB 3.212 32.921 29.700 0.014 0.000 1.238 258 E HN 0.258 nan 8.360 nan 0.000 0.412 259 V N 0.698 120.581 119.914 -0.051 0.000 2.680 259 V HA 0.294 4.414 4.120 -0.000 0.000 0.309 259 V C -1.213 174.685 176.094 -0.327 0.000 1.052 259 V CA -0.392 61.715 62.300 -0.322 0.000 0.908 259 V CB 1.794 33.425 31.823 -0.321 0.000 1.001 259 V HN 0.701 nan 8.190 nan 0.000 0.431 260 E N 5.097 125.039 120.200 -0.430 0.000 2.158 260 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 260 E C -1.916 174.428 176.600 -0.426 0.000 0.911 260 E CA -0.638 55.353 56.400 -0.681 0.000 0.767 260 E CB 1.492 30.730 29.700 -0.769 0.000 1.120 260 E HN 0.634 nan 8.360 nan 0.000 0.405 261 F N 4.068 123.588 119.950 -0.716 0.000 2.403 261 F HA 0.636 5.163 4.527 -0.000 0.000 0.355 261 F C -0.101 175.522 175.800 -0.295 0.000 1.119 261 F CA -0.237 57.482 58.000 -0.467 0.000 1.007 261 F CB 1.275 39.909 39.000 -0.611 0.000 1.194 261 F HN 0.545 nan 8.300 nan 0.000 0.443 262 G N 3.643 112.396 108.800 -0.078 0.000 2.798 262 G HA2 0.530 4.490 3.960 -0.000 0.000 0.286 262 G HA3 0.530 4.490 3.960 -0.000 0.000 0.286 262 G C -2.628 172.383 174.900 0.185 0.000 1.389 262 G CA -0.784 44.371 45.100 0.092 0.000 0.894 262 G HN 0.737 nan 8.290 nan 0.000 0.488 263 W N -1.355 119.953 121.300 0.013 0.000 3.248 263 W HA 0.486 5.146 4.660 -0.000 0.000 0.311 263 W C 0.551 177.077 176.519 0.012 0.000 1.258 263 W CA 0.173 57.527 57.345 0.016 0.000 1.191 263 W CB 1.295 30.790 29.460 0.058 0.000 1.389 263 W HN 1.819 nan 8.180 nan 0.000 0.561 264 G N 3.400 111.461 108.800 -1.231 0.000 2.273 264 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 264 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 264 G C -1.972 172.556 174.900 -0.621 0.000 1.047 264 G CA -0.107 44.116 45.100 -1.463 0.000 0.869 264 G HN 0.444 nan 8.290 nan 0.000 0.502 265 P HA 0.332 nan 4.420 nan 0.000 0.276 265 P C 0.295 177.485 177.300 -0.183 0.000 1.261 265 P CA -0.468 62.499 63.100 -0.222 0.000 0.800 265 P CB 0.922 32.518 31.700 -0.172 0.000 1.066 266 R N -0.240 120.194 120.500 -0.110 0.000 2.582 266 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 266 R C 0.635 176.889 176.300 -0.077 0.000 1.078 266 R CA -0.086 55.994 56.100 -0.033 0.000 1.127 266 R CB 0.251 30.621 30.300 0.116 0.000 1.038 266 R HN 0.564 nan 8.270 nan 0.000 0.500 267 T N -2.124 112.394 114.554 -0.061 0.000 2.942 267 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 267 T C 0.219 174.834 174.700 -0.142 0.000 1.044 267 T CA -0.904 61.120 62.100 -0.127 0.000 1.023 267 T CB 1.565 70.374 68.868 -0.099 0.000 1.123 267 T HN 0.413 nan 8.240 nan 0.000 0.512 268 V N -1.230 118.519 119.914 -0.275 0.000 3.181 268 V HA 0.995 5.114 4.120 -0.000 0.000 0.314 268 V C -1.226 174.753 176.094 -0.192 0.000 1.173 268 V CA -0.842 61.281 62.300 -0.295 0.000 1.052 268 V CB 1.500 32.826 31.823 -0.829 0.000 1.123 268 V HN 1.321 nan 8.190 nan 0.000 0.454 269 D N -1.447 118.889 120.400 -0.108 0.000 2.865 269 D HA 0.232 4.872 4.640 -0.000 0.000 0.343 269 D C 0.593 176.919 176.300 0.044 0.000 1.372 269 D CA 0.250 54.224 54.000 -0.044 0.000 0.862 269 D CB 0.528 41.333 40.800 0.007 0.000 1.425 269 D HN 0.828 nan 8.370 nan 0.000 0.501 270 S N -1.144 114.595 115.700 0.065 0.000 2.537 270 S HA -0.060 4.410 4.470 -0.000 0.000 0.240 270 S C 1.269 175.934 174.600 0.108 0.000 0.981 270 S CA 1.044 59.302 58.200 0.096 0.000 0.948 270 S CB -0.847 62.389 63.200 0.060 0.000 0.759 270 S HN 0.708 nan 8.310 nan 0.000 0.531 271 S N -0.921 114.846 115.700 0.112 0.000 2.554 271 S HA 0.188 4.658 4.470 -0.000 0.000 0.226 271 S C 0.070 174.740 174.600 0.117 0.000 0.980 271 S CA -0.871 57.382 58.200 0.089 0.000 0.939 271 S CB -0.497 62.733 63.200 0.051 0.000 0.832 271 S HN 0.645 nan 8.310 nan 0.000 0.486 272 W N 3.777 125.080 121.300 0.004 0.000 2.381 272 W HA 0.243 4.903 4.660 0.000 0.000 0.321 272 W C -1.040 175.506 176.519 0.045 0.000 1.407 272 W CA 0.244 57.598 57.345 0.015 0.000 1.274 272 W CB 0.447 29.897 29.460 -0.016 0.000 1.310 272 W HN 0.064 nan 8.180 nan 0.000 0.551 273 T N 5.573 119.919 114.554 -0.346 0.000 2.780 273 T HA 0.118 4.468 4.350 -0.000 0.000 0.294 273 T C 0.143 174.766 174.700 -0.129 0.000 0.949 273 T CA -0.554 61.427 62.100 -0.198 0.000 1.074 273 T CB 1.314 70.030 68.868 -0.254 0.000 0.910 273 T HN 0.168 nan 8.240 nan 0.000 0.501 274 V N 3.402 123.350 119.914 0.055 0.000 2.540 274 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 274 V C 0.585 176.695 176.094 0.027 0.000 1.024 274 V CA 0.108 62.478 62.300 0.117 0.000 1.105 274 V CB -0.048 31.841 31.823 0.110 0.000 0.938 274 V HN 1.103 nan 8.190 nan 0.000 0.482 275 A N 5.872 128.725 122.820 0.055 0.000 2.569 275 A HA 0.910 5.229 4.320 -0.000 0.000 0.290 275 A C -0.581 176.972 177.584 -0.051 0.000 1.136 275 A CA -0.962 51.042 52.037 -0.054 0.000 0.710 275 A CB 1.728 20.640 19.000 -0.146 0.000 1.303 275 A HN 0.715 nan 8.150 nan 0.000 0.413 276 R N 0.477 120.868 120.500 -0.182 0.000 2.599 276 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 276 R C -1.348 174.771 176.300 -0.300 0.000 0.963 276 R CA -0.475 55.551 56.100 -0.123 0.000 0.883 276 R CB 1.077 31.341 30.300 -0.060 0.000 1.171 276 R HN 0.928 nan 8.270 nan 0.000 0.450 277 H N 1.053 120.136 119.070 0.021 0.000 2.572 277 H HA 0.167 4.722 4.556 -0.000 0.000 0.359 277 H C 0.194 175.542 175.328 0.033 0.000 1.134 277 H CA -0.477 55.585 56.048 0.022 0.000 1.187 277 H CB 2.409 32.177 29.762 0.011 0.000 1.597 277 H HN 0.747 nan 8.280 nan 0.000 0.524 278 S N 2.296 118.079 115.700 0.137 0.000 2.548 278 S HA 0.191 4.661 4.470 -0.000 0.000 0.215 278 S C 0.720 175.384 174.600 0.106 0.000 0.976 278 S CA -0.196 58.063 58.200 0.099 0.000 0.908 278 S CB 0.529 63.768 63.200 0.065 0.000 0.781 278 S HN 0.462 nan 8.310 nan 0.000 0.519 279 R N 0.303 120.879 120.500 0.127 0.000 2.740 279 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 279 R C 0.538 176.906 176.300 0.113 0.000 0.998 279 R CA 0.213 56.379 56.100 0.110 0.000 0.900 279 R CB 1.268 31.627 30.300 0.098 0.000 1.223 279 R HN 0.326 nan 8.270 nan 0.000 0.466 280 T N -2.023 112.609 114.554 0.130 0.000 2.985 280 T HA 0.117 4.466 4.350 -0.000 0.000 0.266 280 T C 0.851 175.704 174.700 0.255 0.000 1.076 280 T CA 0.508 62.719 62.100 0.185 0.000 1.135 280 T CB 0.238 69.242 68.868 0.227 0.000 0.890 280 T HN 0.545 nan 8.240 nan 0.000 0.480 281 A N 2.087 125.003 122.820 0.160 0.000 2.318 281 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 281 A C 1.232 178.818 177.584 0.003 0.000 1.159 281 A CA -0.893 51.182 52.037 0.063 0.000 0.799 281 A CB 0.879 19.921 19.000 0.070 0.000 1.194 281 A HN 0.465 nan 8.150 nan 0.000 0.479 282 M N 2.210 121.757 119.600 -0.088 0.000 2.200 282 M HA 0.170 4.650 4.480 -0.000 0.000 0.265 282 M C 0.401 176.759 176.300 0.098 0.000 1.066 282 M CA 0.873 56.168 55.300 -0.008 0.000 1.127 282 M CB -0.108 32.480 32.600 -0.021 0.000 1.379 282 M HN 0.779 nan 8.290 nan 0.000 0.420 283 W N -0.814 120.454 121.300 -0.053 0.000 3.137 283 W HA 0.560 5.220 4.660 -0.000 0.000 0.324 283 W C -0.006 176.439 176.519 -0.123 0.000 1.253 283 W CA -0.800 56.509 57.345 -0.061 0.000 1.183 283 W CB 0.015 29.445 29.460 -0.051 0.000 1.424 283 W HN 0.534 nan 8.180 nan 0.000 0.566 284 G N 1.138 110.128 108.800 0.317 0.000 2.569 284 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.259 284 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.259 284 G C 0.052 175.011 174.900 0.097 0.000 1.263 284 G CA 1.155 46.375 45.100 0.201 0.000 0.928 284 G HN 1.593 nan 8.290 nan 0.000 0.572 285 H N -0.687 118.426 119.070 0.071 0.000 2.899 285 H HA -0.160 4.396 4.556 -0.000 0.000 0.282 285 H C 1.101 176.468 175.328 0.064 0.000 1.198 285 H CA 0.966 57.050 56.048 0.059 0.000 1.140 285 H CB -0.710 29.038 29.762 -0.024 0.000 1.317 285 H HN 0.703 nan 8.280 nan 0.000 0.375 286 K N 1.841 122.356 120.400 0.191 0.000 2.484 286 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 286 K C 0.373 177.041 176.600 0.112 0.000 1.013 286 K CA 0.356 56.719 56.287 0.126 0.000 1.029 286 K CB 0.695 33.259 32.500 0.107 0.000 0.902 286 K HN 0.159 nan 8.250 nan 0.000 0.481 287 S N 3.188 118.927 115.700 0.064 0.000 2.549 287 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 287 S C -0.169 174.461 174.600 0.049 0.000 1.321 287 S CA -0.651 57.572 58.200 0.038 0.000 1.054 287 S CB 0.288 63.488 63.200 -0.001 0.000 0.899 287 S HN 0.432 nan 8.310 nan 0.000 0.497 288 V N 0.000 119.945 119.914 0.052 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.328 62.300 0.046 0.000 1.235 288 V CB 0.000 31.865 31.823 0.070 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556