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 2zct_1_C DATA FIRST_RESID 5 DATA SEQUENCE IPLIGERFPE MEVTTDHGVI KLPDHYVSQG KWFVLFSHPA DFTPVXTTEF DATA SEQUENCE VSFARRYEDF QRLGVDLIGL SVDSVFSHIK WKEWIERHIG VRIPFPIIAD DATA SEQUENCE PQGTVARRLG LLXXXXATHT VRGVFIVDAR GVIRTMLYYP MELGRLVDEI DATA SEQUENCE LRIVKALKLG DSLKRAVPAD WPNNEIIGEG LIVPPPTTED QARARMESGQ DATA SEQUENCE YRSLDWWFCW DTPASRDDVE EARRYLRRAA EKPAKLLYEE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.168 176.117 0.085 0.000 1.063 5 I CA 0.000 61.353 61.300 0.088 0.000 1.566 5 I CB 0.000 38.033 38.000 0.055 0.000 1.214 6 P HA 0.374 nan 4.420 nan 0.000 0.281 6 P C -0.805 176.575 177.300 0.134 0.000 1.252 6 P CA 0.317 63.461 63.100 0.072 0.000 0.778 6 P CB 0.652 32.346 31.700 -0.011 0.000 0.895 7 L N 2.678 123.950 121.223 0.081 0.000 2.416 7 L HA 0.396 4.735 4.340 -0.002 0.000 0.262 7 L C 1.007 177.928 176.870 0.084 0.000 1.093 7 L CA -1.224 53.665 54.840 0.082 0.000 0.801 7 L CB 0.542 42.628 42.059 0.044 0.000 1.191 7 L HN 0.291 nan 8.230 nan 0.000 0.459 8 I N 1.366 121.983 120.570 0.078 0.000 2.845 8 I HA -0.098 4.071 4.170 -0.002 0.000 0.296 8 I C 1.276 177.415 176.117 0.037 0.000 1.216 8 I CA 1.604 62.940 61.300 0.061 0.000 1.438 8 I CB 0.365 38.395 38.000 0.050 0.000 1.342 8 I HN 0.958 nan 8.210 nan 0.000 0.577 9 G N 4.288 113.102 108.800 0.024 0.000 2.258 9 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.233 9 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.233 9 G C 0.188 175.093 174.900 0.008 0.000 1.006 9 G CA -0.306 44.799 45.100 0.009 0.000 0.620 9 G HN 0.613 nan 8.290 nan 0.000 0.511 10 E N 0.454 120.666 120.200 0.021 0.000 2.349 10 E HA 0.469 4.817 4.350 -0.002 0.000 0.265 10 E C 0.592 177.206 176.600 0.023 0.000 1.064 10 E CA -0.763 55.647 56.400 0.017 0.000 0.886 10 E CB 0.867 30.576 29.700 0.016 0.000 1.036 10 E HN 0.344 nan 8.360 nan 0.000 0.413 11 R N 2.022 122.534 120.500 0.021 0.000 2.442 11 R HA 0.048 4.387 4.340 -0.002 0.000 0.291 11 R C -0.618 175.725 176.300 0.072 0.000 1.069 11 R CA -0.292 55.837 56.100 0.048 0.000 1.022 11 R CB 0.257 30.582 30.300 0.042 0.000 0.976 11 R HN 0.442 nan 8.270 nan 0.000 0.443 12 F N 7.661 127.602 119.950 -0.014 0.000 2.602 12 F HA 0.088 4.614 4.527 -0.003 0.000 0.385 12 F C -1.566 174.232 175.800 -0.003 0.000 1.063 12 F CA -1.377 56.617 58.000 -0.010 0.000 1.233 12 F CB 0.439 39.466 39.000 0.045 0.000 1.067 12 F HN 0.519 nan 8.300 nan 0.000 0.564 13 P HA -0.121 nan 4.420 nan 0.000 0.260 13 P C -0.777 176.498 177.300 -0.042 0.000 1.172 13 P CA 0.286 63.226 63.100 -0.267 0.000 0.760 13 P CB 0.414 31.867 31.700 -0.412 0.000 0.773 14 E N 3.758 123.977 120.200 0.032 0.000 2.415 14 E HA 0.226 4.574 4.350 -0.002 0.000 0.263 14 E C 0.061 176.687 176.600 0.044 0.000 0.995 14 E CA 0.222 56.669 56.400 0.077 0.000 0.915 14 E CB 0.055 29.784 29.700 0.048 0.000 0.951 14 E HN 0.398 nan 8.360 nan 0.000 0.449 15 M N 1.504 121.149 119.600 0.074 0.000 2.426 15 M HA 0.424 4.903 4.480 -0.002 0.000 0.289 15 M C -1.204 175.113 176.300 0.029 0.000 1.168 15 M CA -0.857 54.467 55.300 0.040 0.000 0.933 15 M CB 1.827 34.451 32.600 0.040 0.000 1.750 15 M HN 0.136 nan 8.290 nan 0.000 0.494 16 E N 2.336 122.537 120.200 0.003 0.000 2.259 16 E HA 0.601 4.949 4.350 -0.002 0.000 0.281 16 E C -0.908 175.679 176.600 -0.023 0.000 1.027 16 E CA -0.467 55.922 56.400 -0.017 0.000 0.838 16 E CB 2.435 32.123 29.700 -0.020 0.000 1.066 16 E HN 0.616 nan 8.360 nan 0.000 0.401 17 V N 0.149 120.037 119.914 -0.045 0.000 3.007 17 V HA 0.529 4.648 4.120 -0.002 0.000 0.311 17 V C -0.237 175.816 176.094 -0.068 0.000 1.120 17 V CA -0.854 61.419 62.300 -0.046 0.000 0.980 17 V CB 2.005 33.804 31.823 -0.039 0.000 1.033 17 V HN 0.478 nan 8.190 nan 0.000 0.429 18 T N 3.392 117.910 114.554 -0.059 0.000 2.744 18 T HA 0.633 4.981 4.350 -0.002 0.000 0.291 18 T C 0.294 174.951 174.700 -0.072 0.000 0.957 18 T CA 0.296 62.353 62.100 -0.073 0.000 1.002 18 T CB 0.827 69.649 68.868 -0.078 0.000 0.919 18 T HN 1.267 nan 8.240 nan 0.000 0.468 19 T N -0.609 113.897 114.554 -0.081 0.000 2.938 19 T HA 0.379 4.727 4.350 -0.002 0.000 0.285 19 T C 0.749 175.422 174.700 -0.045 0.000 1.028 19 T CA -0.874 61.186 62.100 -0.066 0.000 1.005 19 T CB 1.279 70.074 68.868 -0.121 0.000 1.157 19 T HN 0.429 nan 8.240 nan 0.000 0.550 20 D N -1.395 118.998 120.400 -0.012 0.000 2.363 20 D HA -0.031 4.608 4.640 -0.002 0.000 0.226 20 D C 0.994 177.389 176.300 0.158 0.000 1.020 20 D CA 0.607 54.627 54.000 0.034 0.000 0.892 20 D CB -0.663 40.178 40.800 0.068 0.000 0.900 20 D HN 0.846 nan 8.370 nan 0.000 0.531 21 H N -0.831 118.196 119.070 -0.072 0.000 2.652 21 H HA 0.430 4.984 4.556 -0.003 0.000 0.274 21 H C 0.894 176.171 175.328 -0.085 0.000 1.021 21 H CA -0.210 55.793 56.048 -0.074 0.000 1.187 21 H CB 0.940 30.656 29.762 -0.076 0.000 1.505 21 H HN 0.292 nan 8.280 nan 0.000 0.530 22 G N 0.592 109.403 108.800 0.018 0.000 2.384 22 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.668 22 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.668 22 G C -1.158 173.694 174.900 -0.080 0.000 1.280 22 G CA -0.717 44.361 45.100 -0.037 0.000 0.992 22 G HN 0.050 nan 8.290 nan 0.000 0.512 23 V N 1.084 120.948 119.914 -0.083 0.000 2.498 23 V HA 0.628 4.747 4.120 -0.002 0.000 0.279 23 V C 1.008 177.016 176.094 -0.143 0.000 1.048 23 V CA 0.503 62.745 62.300 -0.097 0.000 0.967 23 V CB 0.600 32.383 31.823 -0.065 0.000 0.988 23 V HN 1.104 nan 8.190 nan 0.000 0.473 24 I N 1.314 121.775 120.570 -0.182 0.000 2.969 24 I HA 0.696 4.865 4.170 -0.002 0.000 0.307 24 I C -0.770 175.254 176.117 -0.154 0.000 1.149 24 I CA -1.191 59.959 61.300 -0.251 0.000 1.008 24 I CB 2.336 39.994 38.000 -0.570 0.000 1.232 24 I HN 0.413 nan 8.210 nan 0.000 0.435 25 K N 3.860 124.195 120.400 -0.108 0.000 2.185 25 K HA 0.665 4.984 4.320 -0.002 0.000 0.269 25 K C -1.438 175.133 176.600 -0.047 0.000 0.987 25 K CA -0.599 55.659 56.287 -0.049 0.000 0.865 25 K CB 1.422 33.913 32.500 -0.015 0.000 1.090 25 K HN 0.624 nan 8.250 nan 0.000 0.450 26 L N 6.035 127.256 121.223 -0.004 0.000 2.331 26 L HA 0.428 4.766 4.340 -0.002 0.000 0.275 26 L C -1.552 175.422 176.870 0.174 0.000 1.022 26 L CA -2.091 52.755 54.840 0.010 0.000 0.812 26 L CB 1.914 43.980 42.059 0.011 0.000 1.257 26 L HN 0.614 nan 8.230 nan 0.000 0.435 27 P HA 0.003 nan 4.420 nan 0.000 0.249 27 P C 0.233 177.607 177.300 0.122 0.000 1.229 27 P CA 0.289 63.491 63.100 0.170 0.000 0.788 27 P CB 0.317 32.219 31.700 0.337 0.000 1.072 28 D N -0.211 120.232 120.400 0.071 0.000 2.133 28 D HA -0.228 4.410 4.640 -0.002 0.000 0.195 28 D C 1.865 178.147 176.300 -0.029 0.000 0.997 28 D CA 1.366 55.385 54.000 0.031 0.000 0.840 28 D CB -1.184 39.627 40.800 0.019 0.000 0.947 28 D HN 0.332 nan 8.370 nan 0.000 0.452 29 H N -1.142 117.802 119.070 -0.210 0.000 2.390 29 H HA -0.183 4.372 4.556 -0.002 0.000 0.298 29 H C 1.428 176.484 175.328 -0.453 0.000 1.106 29 H CA 1.737 57.545 56.048 -0.401 0.000 1.297 29 H CB -0.154 29.225 29.762 -0.638 0.000 1.375 29 H HN 0.320 nan 8.280 nan 0.000 0.509 30 Y N -1.894 118.348 120.300 -0.096 0.000 2.389 30 Y HA 0.007 4.555 4.550 -0.002 0.000 0.292 30 Y C 2.647 178.554 175.900 0.010 0.000 1.117 30 Y CA 0.580 58.654 58.100 -0.044 0.000 1.195 30 Y CB -0.007 38.499 38.460 0.077 0.000 1.076 30 Y HN 0.018 nan 8.280 nan 0.000 0.548 31 V N -0.574 119.438 119.914 0.163 0.000 2.287 31 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 31 V C 2.213 178.330 176.094 0.039 0.000 1.053 31 V CA 2.283 64.642 62.300 0.098 0.000 1.027 31 V CB -0.835 31.036 31.823 0.081 0.000 0.646 31 V HN 0.355 nan 8.190 nan 0.000 0.447 32 S N -0.545 115.148 115.700 -0.012 0.000 2.402 32 S HA -0.294 4.175 4.470 -0.002 0.000 0.233 32 S C 1.802 176.376 174.600 -0.042 0.000 1.030 32 S CA 1.636 59.810 58.200 -0.043 0.000 1.003 32 S CB -0.321 62.823 63.200 -0.093 0.000 0.813 32 S HN 0.726 nan 8.310 nan 0.000 0.477 33 Q N -0.391 119.382 119.800 -0.045 0.000 2.360 33 Q HA 0.265 4.604 4.340 -0.002 0.000 0.202 33 Q C 1.236 177.267 176.000 0.052 0.000 0.915 33 Q CA 0.312 56.105 55.803 -0.016 0.000 0.943 33 Q CB 0.329 29.042 28.738 -0.042 0.000 1.064 33 Q HN 0.581 nan 8.270 nan 0.000 0.511 34 G N 1.842 110.688 108.800 0.077 0.000 2.176 34 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.252 34 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.252 34 G C -0.194 174.818 174.900 0.186 0.000 1.024 34 G CA 0.105 45.272 45.100 0.112 0.000 0.755 34 G HN 0.025 nan 8.290 nan 0.000 0.507 35 K N -0.823 119.712 120.400 0.224 0.000 2.164 35 K HA 0.478 4.797 4.320 -0.002 0.000 0.258 35 K C 0.128 176.957 176.600 0.381 0.000 0.951 35 K CA -0.880 55.595 56.287 0.313 0.000 0.844 35 K CB 1.145 33.835 32.500 0.317 0.000 1.099 35 K HN 0.149 nan 8.250 nan 0.000 0.435 36 W N 2.554 123.901 121.300 0.078 0.000 2.086 36 W HA 0.269 4.928 4.660 -0.002 0.000 0.355 36 W C 0.500 177.015 176.519 -0.007 0.000 1.313 36 W CA -0.008 57.337 57.345 -0.001 0.000 1.358 36 W CB 0.090 29.534 29.460 -0.027 0.000 1.166 36 W HN 0.477 nan 8.180 nan 0.000 0.630 37 F N -1.234 118.684 119.950 -0.054 0.000 2.631 37 F HA 0.730 5.256 4.527 -0.002 0.000 0.308 37 F C -1.541 174.141 175.800 -0.196 0.000 1.097 37 F CA -1.767 56.035 58.000 -0.329 0.000 0.952 37 F CB 0.582 39.005 39.000 -0.962 0.000 1.307 37 F HN -0.054 nan 8.300 nan 0.000 0.450 38 V N 3.974 123.848 119.914 -0.067 0.000 2.357 38 V HA 0.400 4.518 4.120 -0.002 0.000 0.284 38 V C -0.495 175.589 176.094 -0.017 0.000 1.018 38 V CA -0.622 61.651 62.300 -0.046 0.000 0.841 38 V CB 1.353 33.140 31.823 -0.059 0.000 0.991 38 V HN 0.873 nan 8.190 nan 0.000 0.437 39 L N 7.335 128.593 121.223 0.059 0.000 2.264 39 L HA 0.717 5.056 4.340 -0.002 0.000 0.289 39 L C -0.941 175.954 176.870 0.042 0.000 1.044 39 L CA -0.282 54.534 54.840 -0.040 0.000 0.807 39 L CB 0.656 42.793 42.059 0.131 0.000 1.192 39 L HN 0.666 nan 8.230 nan 0.000 0.425 40 F N 1.836 121.720 119.950 -0.110 0.000 2.540 40 F HA 0.778 5.304 4.527 -0.002 0.000 0.317 40 F C -0.428 175.319 175.800 -0.088 0.000 1.104 40 F CA -0.759 57.176 58.000 -0.108 0.000 0.913 40 F CB 1.368 40.266 39.000 -0.171 0.000 1.170 40 F HN 0.247 nan 8.300 nan 0.000 0.450 41 S N 1.468 117.116 115.700 -0.088 0.000 2.607 41 S HA 0.623 5.091 4.470 -0.002 0.000 0.303 41 S C -1.369 172.956 174.600 -0.459 0.000 1.086 41 S CA -0.783 57.346 58.200 -0.118 0.000 0.995 41 S CB 1.342 64.576 63.200 0.057 0.000 1.084 41 S HN 0.691 nan 8.310 nan 0.000 0.507 42 H N 0.176 119.380 119.070 0.223 0.000 2.865 42 H HA 0.267 4.822 4.556 -0.003 0.000 0.362 42 H C -2.426 172.996 175.328 0.158 0.000 1.114 42 H CA -1.642 54.531 56.048 0.209 0.000 1.208 42 H CB 1.847 31.777 29.762 0.281 0.000 1.727 42 H HN 0.269 nan 8.280 nan 0.000 0.534 43 P HA 0.010 nan 4.420 nan 0.000 0.220 43 P C -0.159 177.211 177.300 0.116 0.000 1.148 43 P CA 1.083 64.277 63.100 0.157 0.000 0.803 43 P CB 0.758 32.560 31.700 0.171 0.000 0.782 44 A N -1.696 121.171 122.820 0.078 0.000 2.597 44 A HA 0.437 4.756 4.320 -0.002 0.000 0.292 44 A C -1.542 175.856 177.584 -0.309 0.000 1.057 44 A CA -0.707 51.309 52.037 -0.034 0.000 0.674 44 A CB 0.328 19.303 19.000 -0.042 0.000 1.278 44 A HN -0.232 nan 8.150 nan 0.000 0.416 45 D N -0.301 119.835 120.400 -0.441 0.000 2.358 45 D HA 0.552 5.190 4.640 -0.002 0.000 0.244 45 D C 0.161 175.741 176.300 -1.201 0.000 1.163 45 D CA 0.422 53.643 54.000 -1.299 0.000 0.945 45 D CB -0.123 40.301 40.800 -0.626 0.000 1.152 45 D HN 0.568 nan 8.370 nan 0.000 0.451 46 F N -1.420 117.302 119.950 -2.047 0.000 3.039 46 F HA -0.233 4.292 4.527 -0.003 0.000 0.287 46 F C 0.318 175.728 175.800 -0.649 0.000 0.956 46 F CA 0.453 57.800 58.000 -1.089 0.000 0.971 46 F CB -2.031 36.575 39.000 -0.657 0.000 0.943 46 F HN 0.186 nan 8.300 nan 0.000 0.766 47 T N -2.364 111.894 114.554 -0.494 0.000 2.841 47 T HA 0.544 4.893 4.350 -0.002 0.000 0.283 47 T C -1.279 173.379 174.700 -0.069 0.000 1.000 47 T CA -1.645 60.331 62.100 -0.207 0.000 0.977 47 T CB 2.810 71.578 68.868 -0.166 0.000 0.979 47 T HN -0.138 nan 8.240 nan 0.000 0.446 48 P HA 0.032 nan 4.420 nan 0.000 0.217 48 P C 0.971 178.293 177.300 0.037 0.000 1.154 48 P CA 0.234 63.340 63.100 0.010 0.000 0.841 48 P CB -0.036 31.666 31.700 0.004 0.000 0.788 52 T N 1.364 115.952 114.554 0.055 0.000 2.788 52 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 52 T C 1.517 176.260 174.700 0.072 0.000 1.044 52 T CA 1.887 64.032 62.100 0.074 0.000 1.139 52 T CB -0.290 68.612 68.868 0.057 0.000 0.867 52 T HN 0.478 nan 8.240 nan 0.000 0.454 53 E N 0.133 120.378 120.200 0.075 0.000 2.072 53 E HA 0.013 4.362 4.350 -0.002 0.000 0.191 53 E C 1.924 178.744 176.600 0.367 0.000 0.985 53 E CA 0.875 57.354 56.400 0.131 0.000 0.801 53 E CB -0.223 29.618 29.700 0.235 0.000 0.750 53 E HN 0.415 nan 8.360 nan 0.000 0.452 54 F N 0.643 120.696 119.950 0.172 0.000 2.126 54 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 54 F C 2.317 178.260 175.800 0.237 0.000 1.096 54 F CA 0.673 58.843 58.000 0.283 0.000 1.255 54 F CB -1.055 37.930 39.000 -0.025 0.000 0.997 54 F HN -0.100 nan 8.300 nan 0.000 0.479 55 V N -1.164 118.935 119.914 0.309 0.000 2.358 55 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 55 V C 2.578 178.768 176.094 0.159 0.000 1.047 55 V CA 1.864 64.278 62.300 0.190 0.000 1.035 55 V CB -0.883 31.025 31.823 0.141 0.000 0.658 55 V HN 0.378 nan 8.190 nan 0.000 0.452 56 S N -0.608 115.153 115.700 0.101 0.000 2.356 56 S HA -0.189 4.280 4.470 -0.002 0.000 0.223 56 S C 1.899 176.504 174.600 0.009 0.000 1.032 56 S CA 1.757 59.950 58.200 -0.013 0.000 1.005 56 S CB -0.431 62.672 63.200 -0.162 0.000 0.867 56 S HN 0.527 nan 8.310 nan 0.000 0.449 57 F N 1.665 121.647 119.950 0.054 0.000 2.126 57 F HA -0.071 4.454 4.527 -0.002 0.000 0.299 57 F C 2.646 178.587 175.800 0.236 0.000 1.096 57 F CA 1.012 59.030 58.000 0.031 0.000 1.255 57 F CB -0.538 38.270 39.000 -0.319 0.000 0.997 57 F HN 0.297 nan 8.300 nan 0.000 0.479 58 A N 0.159 123.267 122.820 0.479 0.000 1.933 58 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 58 A C 2.215 179.956 177.584 0.262 0.000 1.175 58 A CA 1.358 53.595 52.037 0.332 0.000 0.628 58 A CB -0.577 18.510 19.000 0.145 0.000 0.814 58 A HN 0.276 nan 8.150 nan 0.000 0.444 59 R N -0.845 119.776 120.500 0.203 0.000 2.148 59 R HA -0.016 4.322 4.340 -0.002 0.000 0.227 59 R C 1.391 177.797 176.300 0.176 0.000 1.103 59 R CA 1.158 57.349 56.100 0.152 0.000 0.983 59 R CB -0.152 30.206 30.300 0.097 0.000 0.874 59 R HN 0.427 nan 8.270 nan 0.000 0.451 60 R N -0.628 120.013 120.500 0.235 0.000 2.427 60 R HA 0.031 4.369 4.340 -0.002 0.000 0.262 60 R C 1.097 177.638 176.300 0.401 0.000 0.943 60 R CA -0.168 56.072 56.100 0.233 0.000 1.081 60 R CB 0.082 30.493 30.300 0.185 0.000 1.166 60 R HN 0.175 nan 8.270 nan 0.000 0.534 61 Y N 2.110 122.587 120.300 0.294 0.000 2.224 61 Y HA -0.255 4.294 4.550 -0.002 0.000 0.289 61 Y C 2.301 178.352 175.900 0.251 0.000 1.146 61 Y CA 2.023 60.315 58.100 0.320 0.000 1.182 61 Y CB 0.142 38.750 38.460 0.246 0.000 0.983 61 Y HN 0.158 nan 8.280 nan 0.000 0.524 62 E N -0.419 119.904 120.200 0.205 0.000 2.106 62 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 62 E C 1.395 178.004 176.600 0.016 0.000 0.984 62 E CA 1.543 57.984 56.400 0.068 0.000 0.806 62 E CB -0.279 29.488 29.700 0.111 0.000 0.750 62 E HN 0.454 nan 8.360 nan 0.000 0.458 63 D N 0.157 120.570 120.400 0.022 0.000 2.117 63 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 63 D C 1.740 177.943 176.300 -0.162 0.000 0.987 63 D CA 1.038 54.993 54.000 -0.075 0.000 0.829 63 D CB -0.466 40.239 40.800 -0.158 0.000 0.961 63 D HN 0.273 nan 8.370 nan 0.000 0.460 64 F N 1.034 120.937 119.950 -0.079 0.000 2.146 64 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 64 F C 2.653 178.366 175.800 -0.144 0.000 1.096 64 F CA 0.711 58.647 58.000 -0.107 0.000 1.275 64 F CB -0.053 38.905 39.000 -0.070 0.000 1.008 64 F HN -0.140 nan 8.300 nan 0.000 0.480 65 Q N 0.432 120.201 119.800 -0.052 0.000 2.020 65 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 65 Q C 2.324 178.296 176.000 -0.046 0.000 0.982 65 Q CA 1.399 57.128 55.803 -0.123 0.000 0.838 65 Q CB -0.623 27.960 28.738 -0.259 0.000 0.899 65 Q HN 0.412 nan 8.270 nan 0.000 0.423 66 R N 0.213 120.691 120.500 -0.037 0.000 2.154 66 R HA -0.111 4.227 4.340 -0.002 0.000 0.248 66 R C 2.166 178.448 176.300 -0.030 0.000 1.155 66 R CA 0.926 57.013 56.100 -0.022 0.000 0.979 66 R CB -0.273 30.018 30.300 -0.014 0.000 0.869 66 R HN 0.253 nan 8.270 nan 0.000 0.452 67 L N -0.610 120.584 121.223 -0.048 0.000 2.591 67 L HA 0.151 4.489 4.340 -0.002 0.000 0.228 67 L C 0.932 177.749 176.870 -0.089 0.000 1.133 67 L CA 0.317 55.103 54.840 -0.090 0.000 0.880 67 L CB 0.172 42.146 42.059 -0.142 0.000 1.033 67 L HN 0.417 nan 8.230 nan 0.000 0.450 68 G N 1.042 109.831 108.800 -0.018 0.000 2.225 68 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.264 68 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.264 68 G C -0.191 174.764 174.900 0.091 0.000 1.060 68 G CA 0.063 45.186 45.100 0.038 0.000 0.833 68 G HN 0.125 nan 8.290 nan 0.000 0.498 69 V N 0.513 120.484 119.914 0.095 0.000 2.444 69 V HA 0.489 4.608 4.120 -0.002 0.000 0.294 69 V C -0.198 175.966 176.094 0.116 0.000 1.022 69 V CA -1.150 61.251 62.300 0.169 0.000 0.850 69 V CB 1.822 33.794 31.823 0.247 0.000 0.992 69 V HN 0.265 nan 8.190 nan 0.000 0.426 70 D N 3.396 123.842 120.400 0.076 0.000 2.340 70 D HA 0.647 5.285 4.640 -0.002 0.000 0.251 70 D C -0.440 175.776 176.300 -0.140 0.000 1.080 70 D CA -0.137 53.873 54.000 0.017 0.000 0.971 70 D CB 2.070 42.934 40.800 0.107 0.000 1.137 70 D HN 0.307 nan 8.370 nan 0.000 0.475 71 L N 1.402 122.547 121.223 -0.129 0.000 2.346 71 L HA 0.613 4.951 4.340 -0.002 0.000 0.274 71 L C -0.360 176.304 176.870 -0.343 0.000 1.007 71 L CA -0.805 53.845 54.840 -0.316 0.000 0.818 71 L CB 2.191 43.970 42.059 -0.466 0.000 1.284 71 L HN 0.204 nan 8.230 nan 0.000 0.424 72 I N 1.058 121.273 120.570 -0.592 0.000 2.610 72 I HA 0.618 4.787 4.170 -0.002 0.000 0.289 72 I C -0.142 175.280 176.117 -1.157 0.000 1.163 72 I CA -0.150 60.779 61.300 -0.617 0.000 1.044 72 I CB 1.868 39.636 38.000 -0.386 0.000 1.251 72 I HN 0.623 nan 8.210 nan 0.000 0.424 73 G N 6.043 114.242 108.800 -1.003 0.000 2.502 73 G HA2 0.637 4.596 3.960 -0.002 0.000 0.305 73 G HA3 0.637 4.596 3.960 -0.002 0.000 0.305 73 G C -1.642 173.047 174.900 -0.352 0.000 1.190 73 G CA -0.520 43.996 45.100 -0.973 0.000 0.933 73 G HN 0.592 nan 8.290 nan 0.000 0.503 74 L N -0.065 121.117 121.223 -0.069 0.000 2.493 74 L HA 0.778 5.116 4.340 -0.002 0.000 0.265 74 L C -0.541 176.482 176.870 0.255 0.000 0.954 74 L CA -0.501 54.384 54.840 0.076 0.000 0.844 74 L CB 2.198 44.285 42.059 0.047 0.000 1.302 74 L HN 0.642 nan 8.230 nan 0.000 0.405 75 S N 3.020 118.888 115.700 0.281 0.000 2.536 75 S HA 0.665 5.134 4.470 -0.002 0.000 0.271 75 S C -1.153 173.647 174.600 0.333 0.000 1.134 75 S CA -0.540 57.864 58.200 0.340 0.000 0.897 75 S CB 1.702 65.126 63.200 0.373 0.000 1.094 75 S HN 0.525 nan 8.310 nan 0.000 0.473 76 V N 4.871 124.925 119.914 0.233 0.000 2.149 76 V HA 0.431 4.550 4.120 -0.002 0.000 0.245 76 V C -0.235 175.953 176.094 0.156 0.000 1.349 76 V CA 0.167 62.564 62.300 0.160 0.000 1.289 76 V CB -0.877 31.007 31.823 0.101 0.000 1.401 76 V HN 0.739 nan 8.190 nan 0.000 0.501 77 D N 0.547 121.061 120.400 0.190 0.000 2.671 77 D HA 0.288 4.927 4.640 -0.002 0.000 0.273 77 D C -0.311 175.895 176.300 -0.158 0.000 1.264 77 D CA -0.300 53.758 54.000 0.097 0.000 0.788 77 D CB 2.337 43.255 40.800 0.196 0.000 1.324 77 D HN 0.440 nan 8.370 nan 0.000 0.424 78 S N -0.837 114.767 115.700 -0.160 0.000 2.600 78 S HA 0.149 4.618 4.470 -0.002 0.000 0.265 78 S C 1.307 175.563 174.600 -0.572 0.000 1.325 78 S CA -0.494 57.550 58.200 -0.261 0.000 1.002 78 S CB 1.334 64.534 63.200 0.000 0.000 0.921 78 S HN 0.300 nan 8.310 nan 0.000 0.554 79 V N 1.447 120.991 119.914 -0.618 0.000 2.490 79 V HA -0.102 4.016 4.120 -0.002 0.000 0.250 79 V C 1.720 177.560 176.094 -0.423 0.000 1.061 79 V CA 1.881 63.822 62.300 -0.599 0.000 1.064 79 V CB -1.151 30.306 31.823 -0.610 0.000 0.670 79 V HN 0.843 nan 8.190 nan 0.000 0.461 80 F N 0.357 120.304 119.950 -0.005 0.000 2.113 80 F HA -0.124 4.403 4.527 -0.001 0.000 0.297 80 F C 2.714 178.598 175.800 0.141 0.000 1.103 80 F CA 1.581 59.621 58.000 0.067 0.000 1.248 80 F CB -0.977 38.054 39.000 0.051 0.000 0.999 80 F HN 0.075 nan 8.300 nan 0.000 0.475 81 S N -0.797 115.070 115.700 0.278 0.000 2.370 81 S HA -0.227 4.242 4.470 -0.002 0.000 0.226 81 S C 1.729 176.581 174.600 0.420 0.000 1.033 81 S CA 1.476 59.891 58.200 0.357 0.000 1.011 81 S CB -0.567 62.815 63.200 0.304 0.000 0.852 81 S HN 0.366 nan 8.310 nan 0.000 0.457 82 H N 1.363 120.557 119.070 0.207 0.000 2.319 82 H HA -0.002 4.553 4.556 -0.001 0.000 0.297 82 H C 2.073 177.507 175.328 0.177 0.000 1.097 82 H CA 1.215 57.399 56.048 0.225 0.000 1.285 82 H CB -0.743 29.090 29.762 0.118 0.000 1.368 82 H HN 0.364 nan 8.280 nan 0.000 0.495 83 I N 0.279 121.016 120.570 0.277 0.000 2.252 83 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 83 I C 2.217 178.480 176.117 0.243 0.000 1.102 83 I CA 1.016 62.437 61.300 0.202 0.000 1.385 83 I CB -0.120 37.980 38.000 0.167 0.000 1.064 83 I HN 0.083 nan 8.210 nan 0.000 0.414 84 K N -0.035 120.562 120.400 0.328 0.000 2.097 84 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 84 K C 1.787 178.681 176.600 0.490 0.000 1.049 84 K CA 1.237 57.777 56.287 0.420 0.000 0.933 84 K CB -0.656 32.149 32.500 0.508 0.000 0.717 84 K HN 0.413 nan 8.250 nan 0.000 0.442 85 W N 2.699 124.001 121.300 0.004 0.000 2.355 85 W HA -0.142 4.517 4.660 -0.002 0.000 0.309 85 W C 1.692 178.212 176.519 0.000 0.000 1.206 85 W CA 1.343 58.427 57.345 -0.435 0.000 1.284 85 W CB -0.343 28.696 29.460 -0.701 0.000 1.145 85 W HN 0.016 nan 8.180 nan 0.000 0.502 86 K N -0.082 120.366 120.400 0.080 0.000 2.057 86 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 86 K C 1.945 178.598 176.600 0.087 0.000 1.049 86 K CA 1.844 58.108 56.287 -0.039 0.000 0.931 86 K CB -0.413 32.019 32.500 -0.113 0.000 0.714 86 K HN 0.196 nan 8.250 nan 0.000 0.440 87 E N -0.113 120.190 120.200 0.172 0.000 2.058 87 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 87 E C 1.744 178.493 176.600 0.249 0.000 0.997 87 E CA 1.331 57.838 56.400 0.177 0.000 0.801 87 E CB -0.166 29.658 29.700 0.207 0.000 0.746 87 E HN 0.409 nan 8.360 nan 0.000 0.450 88 W N 1.367 122.820 121.300 0.255 0.000 2.338 88 W HA -0.191 4.467 4.660 -0.002 0.000 0.304 88 W C 1.859 178.570 176.519 0.321 0.000 1.212 88 W CA 1.500 59.085 57.345 0.400 0.000 1.264 88 W CB -0.137 29.635 29.460 0.519 0.000 1.142 88 W HN -0.036 nan 8.180 nan 0.000 0.512 89 I N 0.254 121.137 120.570 0.522 0.000 2.179 89 I HA -0.296 3.872 4.170 -0.002 0.000 0.242 89 I C 2.429 178.559 176.117 0.021 0.000 1.088 89 I CA 1.999 63.483 61.300 0.305 0.000 1.357 89 I CB -0.827 37.292 38.000 0.198 0.000 1.051 89 I HN 0.077 nan 8.210 nan 0.000 0.409 90 E N 1.286 121.482 120.200 -0.007 0.000 2.077 90 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 90 E C 2.388 178.901 176.600 -0.145 0.000 0.989 90 E CA 1.304 57.663 56.400 -0.069 0.000 0.800 90 E CB -0.011 29.653 29.700 -0.060 0.000 0.746 90 E HN 0.279 nan 8.360 nan 0.000 0.452 91 R N -0.837 119.536 120.500 -0.213 0.000 2.075 91 R HA -0.119 4.219 4.340 -0.002 0.000 0.232 91 R C 2.087 178.026 176.300 -0.601 0.000 1.126 91 R CA 1.684 57.540 56.100 -0.407 0.000 0.963 91 R CB -0.067 29.934 30.300 -0.498 0.000 0.858 91 R HN 0.379 nan 8.270 nan 0.000 0.435 92 H N -1.122 117.617 119.070 -0.552 0.000 2.553 92 H HA 0.118 4.673 4.556 -0.002 0.000 0.276 92 H C 1.835 176.940 175.328 -0.371 0.000 0.979 92 H CA 0.944 56.620 56.048 -0.620 0.000 1.268 92 H CB 0.595 29.587 29.762 -1.285 0.000 1.450 92 H HN 0.238 nan 8.280 nan 0.000 0.527 93 I N -0.632 119.830 120.570 -0.179 0.000 3.526 93 I HA 0.104 4.272 4.170 -0.002 0.000 0.294 93 I C 1.349 177.440 176.117 -0.043 0.000 1.229 93 I CA 0.636 61.916 61.300 -0.034 0.000 1.408 93 I CB 0.686 38.735 38.000 0.081 0.000 1.127 93 I HN 0.271 nan 8.210 nan 0.000 0.439 94 G N 1.915 110.665 108.800 -0.083 0.000 2.137 94 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.237 94 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.237 94 G C -0.050 174.824 174.900 -0.043 0.000 1.002 94 G CA -0.026 45.030 45.100 -0.073 0.000 0.702 94 G HN 0.161 nan 8.290 nan 0.000 0.515 95 V N 0.568 120.463 119.914 -0.033 0.000 2.443 95 V HA 0.519 4.638 4.120 -0.002 0.000 0.293 95 V C 0.678 176.738 176.094 -0.056 0.000 1.021 95 V CA -0.989 61.297 62.300 -0.024 0.000 0.848 95 V CB 1.650 33.481 31.823 0.013 0.000 0.998 95 V HN 0.480 nan 8.190 nan 0.000 0.424 96 R N 4.686 125.139 120.500 -0.080 0.000 2.389 96 R HA 0.376 4.714 4.340 -0.002 0.000 0.295 96 R C -0.631 175.547 176.300 -0.203 0.000 1.075 96 R CA -0.598 55.426 56.100 -0.125 0.000 1.005 96 R CB 0.572 30.802 30.300 -0.117 0.000 0.987 96 R HN 0.530 nan 8.270 nan 0.000 0.452 97 I N 8.451 128.841 120.570 -0.299 0.000 2.322 97 I HA 0.151 4.320 4.170 -0.002 0.000 0.292 97 I C -1.397 174.344 176.117 -0.626 0.000 1.060 97 I CA -2.701 58.254 61.300 -0.576 0.000 1.309 97 I CB 1.065 38.604 38.000 -0.769 0.000 1.415 97 I HN 0.649 nan 8.210 nan 0.000 0.492 98 P HA 0.043 nan 4.420 nan 0.000 0.245 98 P C -0.004 177.132 177.300 -0.273 0.000 1.203 98 P CA 0.366 63.181 63.100 -0.476 0.000 0.792 98 P CB 0.160 31.379 31.700 -0.802 0.000 0.997 99 F N 0.598 120.412 119.950 -0.227 0.000 2.403 99 F HA 0.773 5.299 4.527 -0.003 0.000 0.326 99 F C -2.633 172.846 175.800 -0.535 0.000 1.081 99 F CA -4.010 53.859 58.000 -0.218 0.000 1.041 99 F CB -0.667 38.239 39.000 -0.156 0.000 1.234 99 F HN -0.312 nan 8.300 nan 0.000 0.503 100 P HA 0.319 nan 4.420 nan 0.000 0.274 100 P C -0.786 176.309 177.300 -0.342 0.000 1.231 100 P CA -0.004 62.625 63.100 -0.784 0.000 0.790 100 P CB 1.519 32.874 31.700 -0.576 0.000 0.951 101 I N 2.044 122.439 120.570 -0.291 0.000 2.466 101 I HA 0.332 4.500 4.170 -0.002 0.000 0.289 101 I C 0.527 176.638 176.117 -0.010 0.000 1.026 101 I CA -1.114 60.068 61.300 -0.196 0.000 1.078 101 I CB 1.632 39.450 38.000 -0.303 0.000 1.249 101 I HN 0.154 nan 8.210 nan 0.000 0.429 102 I N 5.226 125.788 120.570 -0.014 0.000 2.598 102 I HA 0.138 4.307 4.170 -0.002 0.000 0.284 102 I C 0.850 177.110 176.117 0.239 0.000 1.140 102 I CA 0.273 61.605 61.300 0.053 0.000 1.420 102 I CB 0.763 38.766 38.000 0.004 0.000 1.387 102 I HN 0.650 nan 8.210 nan 0.000 0.553 103 A N 4.955 127.844 122.820 0.116 0.000 2.302 103 A HA 0.284 4.603 4.320 -0.002 0.000 0.295 103 A C -0.083 177.504 177.584 0.004 0.000 1.235 103 A CA -0.237 51.784 52.037 -0.026 0.000 0.876 103 A CB 0.073 18.905 19.000 -0.280 0.000 1.133 103 A HN 0.720 nan 8.150 nan 0.000 0.533 104 D N 3.271 123.708 120.400 0.063 0.000 2.886 104 D HA 0.302 4.940 4.640 -0.002 0.000 0.355 104 D C -2.652 173.673 176.300 0.041 0.000 1.274 104 D CA -1.518 52.513 54.000 0.052 0.000 0.836 104 D CB 0.843 41.693 40.800 0.084 0.000 1.109 104 D HN 0.294 nan 8.370 nan 0.000 0.488 105 P HA 0.198 nan 4.420 nan 0.000 0.284 105 P C 0.243 177.552 177.300 0.014 0.000 1.253 105 P CA 0.106 63.215 63.100 0.016 0.000 0.800 105 P CB 1.789 33.490 31.700 0.003 0.000 0.961 106 Q N 2.301 122.112 119.800 0.017 0.000 2.676 106 Q HA -0.161 4.178 4.340 -0.002 0.000 0.154 106 Q C 0.975 176.985 176.000 0.016 0.000 0.594 106 Q CA 1.683 57.494 55.803 0.013 0.000 1.222 106 Q CB -2.245 26.499 28.738 0.009 0.000 1.001 106 Q HN 0.839 nan 8.270 nan 0.000 1.091 107 G N -0.889 107.926 108.800 0.025 0.000 2.179 107 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.257 107 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.257 107 G C 0.415 175.330 174.900 0.024 0.000 1.010 107 G CA 1.127 46.246 45.100 0.032 0.000 0.736 107 G HN 0.469 nan 8.290 nan 0.000 0.513 108 T N -0.205 114.359 114.554 0.016 0.000 2.746 108 T HA -0.102 4.246 4.350 -0.002 0.000 0.267 108 T C 2.598 177.300 174.700 0.003 0.000 1.039 108 T CA 1.763 63.867 62.100 0.007 0.000 1.142 108 T CB -0.107 68.762 68.868 0.002 0.000 0.866 108 T HN 0.330 nan 8.240 nan 0.000 0.444 109 V N 1.691 121.611 119.914 0.011 0.000 2.323 109 V HA -0.098 4.021 4.120 -0.002 0.000 0.244 109 V C 2.929 179.028 176.094 0.008 0.000 1.041 109 V CA 1.538 63.841 62.300 0.005 0.000 1.025 109 V CB -1.280 30.556 31.823 0.022 0.000 0.656 109 V HN 0.512 nan 8.190 nan 0.000 0.451 110 A N 0.269 123.112 122.820 0.040 0.000 1.940 110 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 110 A C 2.400 180.015 177.584 0.052 0.000 1.176 110 A CA 2.324 54.400 52.037 0.066 0.000 0.631 110 A CB -0.591 18.459 19.000 0.084 0.000 0.814 110 A HN 0.515 nan 8.150 nan 0.000 0.446 111 R N -0.850 119.668 120.500 0.030 0.000 2.075 111 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 111 R C 2.328 178.628 176.300 -0.000 0.000 1.126 111 R CA 1.668 57.779 56.100 0.019 0.000 0.963 111 R CB -0.229 30.077 30.300 0.010 0.000 0.858 111 R HN 0.364 nan 8.270 nan 0.000 0.435 112 R N 0.643 121.128 120.500 -0.025 0.000 2.152 112 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 112 R C 1.561 177.801 176.300 -0.099 0.000 1.117 112 R CA 1.430 57.492 56.100 -0.063 0.000 0.981 112 R CB -0.320 29.930 30.300 -0.082 0.000 0.870 112 R HN 0.347 nan 8.270 nan 0.000 0.451 113 L N -0.900 120.273 121.223 -0.083 0.000 2.592 113 L HA 0.308 4.647 4.340 -0.002 0.000 0.227 113 L C 0.985 177.920 176.870 0.107 0.000 1.127 113 L CA 0.345 55.132 54.840 -0.089 0.000 0.884 113 L CB 0.157 42.110 42.059 -0.176 0.000 1.065 113 L HN 0.509 nan 8.230 nan 0.000 0.457 114 G N 0.461 109.308 108.800 0.079 0.000 2.160 114 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.251 114 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.251 114 G C 0.628 175.615 174.900 0.146 0.000 1.008 114 G CA 0.264 45.423 45.100 0.100 0.000 0.724 114 G HN 0.363 nan 8.290 nan 0.000 0.514 115 L N -1.216 120.109 121.223 0.170 0.000 2.592 115 L HA 0.536 4.874 4.340 -0.002 0.000 0.227 115 L C 1.338 178.284 176.870 0.127 0.000 1.127 115 L CA 0.262 55.223 54.840 0.201 0.000 0.884 115 L CB 0.122 42.323 42.059 0.236 0.000 1.065 115 L HN 0.348 nan 8.230 nan 0.000 0.457 122 T N -1.770 112.693 114.554 -0.151 0.000 10.222 122 T HA -0.376 3.973 4.350 -0.002 0.000 0.382 122 T C 1.167 175.883 174.700 0.026 0.000 1.698 122 T CA 2.803 64.873 62.100 -0.050 0.000 2.662 122 T CB -2.386 66.474 68.868 -0.013 0.000 2.712 122 T HN 1.470 nan 8.240 nan 0.000 1.066 123 H N 1.999 121.101 119.070 0.054 0.000 2.426 123 H HA -0.013 4.542 4.556 -0.002 0.000 0.298 123 H C 2.744 178.115 175.328 0.073 0.000 1.107 123 H CA 2.233 58.315 56.048 0.057 0.000 1.298 123 H CB -1.018 28.771 29.762 0.044 0.000 1.377 123 H HN 0.969 nan 8.280 nan 0.000 0.519 124 T N -1.666 112.991 114.554 0.173 0.000 3.148 124 T HA 0.094 4.443 4.350 -0.002 0.000 0.253 124 T C 0.995 175.789 174.700 0.158 0.000 1.134 124 T CA -0.010 62.180 62.100 0.151 0.000 1.051 124 T CB -0.503 68.433 68.868 0.112 0.000 0.959 124 T HN -0.043 nan 8.240 nan 0.000 0.525 125 V N 2.942 122.940 119.914 0.140 0.000 2.229 125 V HA 0.357 4.476 4.120 -0.002 0.000 0.245 125 V C 0.876 177.041 176.094 0.120 0.000 1.243 125 V CA -0.088 62.294 62.300 0.138 0.000 1.176 125 V CB -0.709 31.188 31.823 0.124 0.000 1.323 125 V HN 0.374 nan 8.190 nan 0.000 0.499 126 R N 2.018 122.591 120.500 0.120 0.000 2.519 126 R HA 0.212 4.550 4.340 -0.002 0.000 0.375 126 R C 0.871 177.158 176.300 -0.021 0.000 0.926 126 R CA 0.125 56.262 56.100 0.061 0.000 1.166 126 R CB 1.250 31.625 30.300 0.125 0.000 1.626 126 R HN 0.628 nan 8.270 nan 0.000 0.529 127 G N 1.027 109.794 108.800 -0.056 0.000 2.441 127 G HA2 0.315 4.274 3.960 -0.002 0.000 0.243 127 G HA3 0.315 4.274 3.960 -0.002 0.000 0.243 127 G C -0.218 174.469 174.900 -0.356 0.000 1.281 127 G CA -0.015 44.785 45.100 -0.500 0.000 0.854 127 G HN -0.085 nan 8.290 nan 0.000 0.560 128 V N 2.345 121.917 119.914 -0.569 0.000 2.417 128 V HA 0.500 4.618 4.120 -0.002 0.000 0.291 128 V C -0.835 174.979 176.094 -0.466 0.000 1.024 128 V CA -0.503 61.645 62.300 -0.252 0.000 0.861 128 V CB 1.164 32.934 31.823 -0.087 0.000 0.985 128 V HN 0.548 nan 8.190 nan 0.000 0.436 129 F N 4.863 124.799 119.950 -0.025 0.000 2.477 129 F HA 0.607 5.132 4.527 -0.002 0.000 0.335 129 F C 0.081 175.837 175.800 -0.073 0.000 1.130 129 F CA -0.604 57.394 58.000 -0.005 0.000 0.948 129 F CB 1.532 40.610 39.000 0.130 0.000 1.154 129 F HN 0.227 nan 8.300 nan 0.000 0.439 130 I N 4.644 125.254 120.570 0.065 0.000 2.330 130 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 130 I C -0.889 175.154 176.117 -0.123 0.000 1.001 130 I CA -0.756 60.549 61.300 0.008 0.000 1.193 130 I CB 1.211 39.283 38.000 0.120 0.000 1.345 130 I HN 0.223 nan 8.210 nan 0.000 0.461 131 V N 5.312 124.969 119.914 -0.428 0.000 2.540 131 V HA 0.283 4.402 4.120 -0.002 0.000 0.302 131 V C -0.323 175.282 176.094 -0.815 0.000 1.035 131 V CA -0.774 61.118 62.300 -0.680 0.000 0.873 131 V CB 2.006 33.067 31.823 -1.271 0.000 0.992 131 V HN 0.773 nan 8.190 nan 0.000 0.428 132 D N 3.973 123.784 120.400 -0.982 0.000 2.478 132 D HA 0.421 5.060 4.640 -0.002 0.000 0.269 132 D C 1.082 176.850 176.300 -0.887 0.000 1.232 132 D CA -0.096 52.881 54.000 -1.705 0.000 1.059 132 D CB 1.293 41.059 40.800 -1.723 0.000 1.104 132 D HN 0.503 nan 8.370 nan 0.000 0.566 133 A N -0.637 121.726 122.820 -0.763 0.000 2.209 133 A HA -0.072 4.247 4.320 -0.002 0.000 0.212 133 A C 1.828 179.348 177.584 -0.106 0.000 1.158 133 A CA 0.574 52.504 52.037 -0.179 0.000 0.742 133 A CB -0.542 18.487 19.000 0.049 0.000 0.790 133 A HN 0.498 nan 8.150 nan 0.000 0.472 134 R N -1.291 119.104 120.500 -0.175 0.000 2.317 134 R HA 0.207 4.546 4.340 -0.002 0.000 0.208 134 R C 1.137 177.399 176.300 -0.064 0.000 0.914 134 R CA 0.503 56.550 56.100 -0.089 0.000 1.060 134 R CB 0.049 30.299 30.300 -0.084 0.000 1.015 134 R HN 0.613 nan 8.270 nan 0.000 0.498 135 G N 1.086 109.829 108.800 -0.094 0.000 2.136 135 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.242 135 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.242 135 G C 0.015 174.899 174.900 -0.028 0.000 0.989 135 G CA -0.045 45.050 45.100 -0.009 0.000 0.682 135 G HN 0.139 nan 8.290 nan 0.000 0.522 136 V N 1.586 121.418 119.914 -0.136 0.000 2.427 136 V HA 0.492 4.611 4.120 -0.002 0.000 0.286 136 V C 1.129 177.146 176.094 -0.128 0.000 1.034 136 V CA -0.840 61.403 62.300 -0.095 0.000 0.893 136 V CB 1.652 33.413 31.823 -0.103 0.000 0.982 136 V HN 0.316 nan 8.190 nan 0.000 0.452 137 I N 6.049 126.612 120.570 -0.012 0.000 2.587 137 I HA 0.177 4.346 4.170 -0.002 0.000 0.284 137 I C 1.230 177.343 176.117 -0.006 0.000 1.134 137 I CA 0.044 61.362 61.300 0.030 0.000 1.410 137 I CB 0.402 38.504 38.000 0.171 0.000 1.392 137 I HN 0.621 nan 8.210 nan 0.000 0.545 138 R N 3.322 123.804 120.500 -0.029 0.000 2.250 138 R HA 0.291 4.630 4.340 -0.002 0.000 0.194 138 R C -0.043 176.288 176.300 0.053 0.000 0.927 138 R CA 0.391 56.489 56.100 -0.004 0.000 1.052 138 R CB 0.570 30.855 30.300 -0.026 0.000 1.055 138 R HN 0.553 nan 8.270 nan 0.000 0.537 139 T N 0.709 115.300 114.554 0.063 0.000 2.942 139 T HA 0.549 4.898 4.350 -0.002 0.000 0.327 139 T C -0.960 173.753 174.700 0.022 0.000 1.360 139 T CA -0.506 61.630 62.100 0.060 0.000 1.055 139 T CB 2.548 71.463 68.868 0.079 0.000 1.261 139 T HN -0.131 nan 8.240 nan 0.000 0.485 140 M N 2.836 122.433 119.600 -0.006 0.000 2.386 140 M HA 0.591 5.069 4.480 -0.002 0.000 0.293 140 M C -1.642 174.598 176.300 -0.100 0.000 1.120 140 M CA -0.665 54.533 55.300 -0.171 0.000 0.909 140 M CB 2.240 34.769 32.600 -0.119 0.000 1.661 140 M HN 0.301 nan 8.290 nan 0.000 0.452 141 L N 2.766 123.823 121.223 -0.278 0.000 2.386 141 L HA 0.543 4.881 4.340 -0.002 0.000 0.271 141 L C -1.652 175.084 176.870 -0.223 0.000 0.993 141 L CA -0.716 54.104 54.840 -0.033 0.000 0.819 141 L CB 1.855 43.991 42.059 0.128 0.000 1.294 141 L HN 0.628 nan 8.230 nan 0.000 0.414 142 Y N 1.914 122.259 120.300 0.075 0.000 2.787 142 Y HA 0.392 4.941 4.550 -0.003 0.000 0.352 142 Y C -0.751 175.206 175.900 0.094 0.000 1.027 142 Y CA -0.740 57.397 58.100 0.061 0.000 1.219 142 Y CB 0.480 38.931 38.460 -0.014 0.000 1.110 142 Y HN 0.304 nan 8.280 nan 0.000 0.614 143 Y N 3.987 124.327 120.300 0.066 0.000 2.304 143 Y HA 0.349 4.897 4.550 -0.002 0.000 0.328 143 Y C -1.879 174.062 175.900 0.069 0.000 1.123 143 Y CA -2.967 55.169 58.100 0.059 0.000 1.218 143 Y CB 0.506 38.987 38.460 0.035 0.000 1.207 143 Y HN 0.317 nan 8.280 nan 0.000 0.495 144 P HA 0.048 nan 4.420 nan 0.000 0.277 144 P C 0.797 178.178 177.300 0.135 0.000 1.271 144 P CA -0.399 62.783 63.100 0.137 0.000 0.795 144 P CB 0.894 32.642 31.700 0.081 0.000 1.101 145 M N 0.619 120.284 119.600 0.108 0.000 2.202 145 M HA -0.158 4.320 4.480 -0.002 0.000 0.262 145 M C 1.519 177.864 176.300 0.074 0.000 1.063 145 M CA 1.853 57.212 55.300 0.099 0.000 1.097 145 M CB -0.329 32.319 32.600 0.079 0.000 1.382 145 M HN 0.344 nan 8.290 nan 0.000 0.413 146 E N 0.215 120.447 120.200 0.053 0.000 2.489 146 E HA 0.016 4.365 4.350 -0.002 0.000 0.193 146 E C 0.071 176.707 176.600 0.060 0.000 1.057 146 E CA 0.162 56.585 56.400 0.038 0.000 0.866 146 E CB -0.026 29.681 29.700 0.010 0.000 0.916 146 E HN 0.527 nan 8.360 nan 0.000 0.500 147 L N 1.430 122.712 121.223 0.100 0.000 2.406 147 L HA 0.493 4.831 4.340 -0.002 0.000 0.270 147 L C -0.066 176.902 176.870 0.164 0.000 0.982 147 L CA -0.681 54.241 54.840 0.135 0.000 0.843 147 L CB 1.693 43.855 42.059 0.170 0.000 1.225 147 L HN 0.060 nan 8.230 nan 0.000 0.412 148 G N 4.061 112.920 108.800 0.099 0.000 2.491 148 G HA2 0.246 4.204 3.960 -0.002 0.000 0.242 148 G HA3 0.246 4.204 3.960 -0.002 0.000 0.242 148 G C -0.004 174.854 174.900 -0.069 0.000 1.266 148 G CA -0.393 44.723 45.100 0.027 0.000 0.844 148 G HN 0.672 nan 8.290 nan 0.000 0.571 149 R N -0.379 119.951 120.500 -0.284 0.000 2.707 149 R HA 0.238 4.576 4.340 -0.002 0.000 0.270 149 R C -0.410 175.651 176.300 -0.399 0.000 1.083 149 R CA -0.684 55.000 56.100 -0.693 0.000 1.182 149 R CB 0.643 30.550 30.300 -0.656 0.000 1.084 149 R HN 0.331 nan 8.270 nan 0.000 0.528 150 L N 2.539 123.542 121.223 -0.366 0.000 2.272 150 L HA 0.132 4.471 4.340 -0.002 0.000 0.284 150 L C 0.524 177.248 176.870 -0.244 0.000 1.045 150 L CA 0.146 54.874 54.840 -0.188 0.000 0.842 150 L CB 1.469 43.499 42.059 -0.049 0.000 1.224 150 L HN 0.506 nan 8.230 nan 0.000 0.430 151 V N 3.304 123.028 119.914 -0.316 0.000 2.515 151 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 151 V C 1.634 177.573 176.094 -0.259 0.000 1.058 151 V CA 1.560 63.610 62.300 -0.415 0.000 1.064 151 V CB -0.605 30.805 31.823 -0.689 0.000 0.675 151 V HN 0.743 nan 8.190 nan 0.000 0.461 152 D N 0.126 120.404 120.400 -0.204 0.000 2.182 152 D HA -0.203 4.435 4.640 -0.002 0.000 0.201 152 D C 2.167 178.375 176.300 -0.153 0.000 0.986 152 D CA 1.529 55.416 54.000 -0.188 0.000 0.847 152 D CB 0.026 40.784 40.800 -0.070 0.000 0.942 152 D HN 0.557 nan 8.370 nan 0.000 0.467 153 E N 0.972 121.119 120.200 -0.089 0.000 2.152 153 E HA -0.081 4.267 4.350 -0.002 0.000 0.192 153 E C 2.112 178.691 176.600 -0.034 0.000 0.983 153 E CA 0.503 56.887 56.400 -0.027 0.000 0.818 153 E CB -0.326 29.387 29.700 0.022 0.000 0.758 153 E HN 0.281 nan 8.360 nan 0.000 0.467 154 I N 0.218 120.755 120.570 -0.054 0.000 2.286 154 I HA -0.260 3.908 4.170 -0.002 0.000 0.248 154 I C 2.242 178.332 176.117 -0.045 0.000 1.115 154 I CA 0.859 62.176 61.300 0.029 0.000 1.392 154 I CB -0.241 37.846 38.000 0.144 0.000 1.065 154 I HN 0.179 nan 8.210 nan 0.000 0.418 155 L N 0.147 121.176 121.223 -0.324 0.000 2.056 155 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 155 L C 2.808 179.391 176.870 -0.478 0.000 1.078 155 L CA 1.259 55.629 54.840 -0.782 0.000 0.749 155 L CB -0.530 40.580 42.059 -1.582 0.000 0.901 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 R N 0.480 120.868 120.500 -0.187 0.000 2.105 156 R HA -0.186 4.152 4.340 -0.002 0.000 0.239 156 R C 2.282 178.643 176.300 0.103 0.000 1.135 156 R CA 1.543 57.739 56.100 0.161 0.000 0.967 156 R CB -0.266 30.150 30.300 0.193 0.000 0.861 156 R HN 0.309 nan 8.270 nan 0.000 0.442 157 I N 0.464 121.058 120.570 0.041 0.000 2.179 157 I HA -0.284 3.884 4.170 -0.002 0.000 0.242 157 I C 2.371 178.499 176.117 0.019 0.000 1.088 157 I CA 1.454 62.787 61.300 0.054 0.000 1.357 157 I CB -0.225 37.818 38.000 0.072 0.000 1.051 157 I HN 0.119 nan 8.210 nan 0.000 0.409 158 V N -0.849 119.044 119.914 -0.034 0.000 2.358 158 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 158 V C 2.494 178.426 176.094 -0.270 0.000 1.047 158 V CA 1.895 64.087 62.300 -0.180 0.000 1.035 158 V CB -0.937 30.786 31.823 -0.167 0.000 0.658 158 V HN 0.284 nan 8.190 nan 0.000 0.452 159 K N 1.970 122.302 120.400 -0.113 0.000 2.026 159 K HA 0.017 4.336 4.320 -0.002 0.000 0.208 159 K C 2.147 178.716 176.600 -0.053 0.000 1.048 159 K CA 2.051 58.321 56.287 -0.029 0.000 0.929 159 K CB -1.052 31.577 32.500 0.216 0.000 0.713 159 K HN 0.515 nan 8.250 nan 0.000 0.439 160 A N 0.326 123.135 122.820 -0.018 0.000 1.902 160 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 160 A C 2.013 179.500 177.584 -0.162 0.000 1.181 160 A CA 1.377 53.323 52.037 -0.152 0.000 0.623 160 A CB -0.589 18.371 19.000 -0.067 0.000 0.818 160 A HN 0.302 nan 8.150 nan 0.000 0.443 161 L N -0.317 120.863 121.223 -0.072 0.000 2.093 161 L HA -0.061 4.277 4.340 -0.002 0.000 0.208 161 L C 2.278 179.162 176.870 0.023 0.000 1.085 161 L CA 1.833 56.689 54.840 0.027 0.000 0.755 161 L CB -0.841 41.338 42.059 0.200 0.000 0.904 161 L HN 0.370 nan 8.230 nan 0.000 0.435 162 K N -0.953 119.367 120.400 -0.134 0.000 2.057 162 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 162 K C 2.101 178.665 176.600 -0.061 0.000 1.050 162 K CA 0.921 57.136 56.287 -0.121 0.000 0.935 162 K CB -0.186 32.120 32.500 -0.323 0.000 0.715 162 K HN 0.190 nan 8.250 nan 0.000 0.439 163 L N 0.214 121.373 121.223 -0.107 0.000 2.012 163 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 163 L C 2.532 179.335 176.870 -0.112 0.000 1.073 163 L CA 1.580 56.352 54.840 -0.114 0.000 0.748 163 L CB -0.856 41.087 42.059 -0.194 0.000 0.891 163 L HN 0.386 nan 8.230 nan 0.000 0.431 164 G N -0.627 108.091 108.800 -0.138 0.000 2.446 164 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 164 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 164 G C 1.129 176.009 174.900 -0.033 0.000 1.168 164 G CA 1.031 46.067 45.100 -0.106 0.000 0.771 164 G HN 0.299 nan 8.290 nan 0.000 0.551 165 D N 0.336 120.746 120.400 0.016 0.000 2.144 165 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 165 D C 2.978 179.302 176.300 0.041 0.000 0.984 165 D CA 1.633 55.667 54.000 0.056 0.000 0.834 165 D CB -0.184 40.698 40.800 0.136 0.000 0.955 165 D HN 0.469 nan 8.370 nan 0.000 0.465 166 S N -0.622 115.094 115.700 0.027 0.000 2.439 166 S HA 0.035 4.504 4.470 -0.002 0.000 0.224 166 S C 1.832 176.442 174.600 0.016 0.000 1.029 166 S CA 0.166 58.381 58.200 0.025 0.000 0.946 166 S CB -0.240 62.972 63.200 0.020 0.000 0.797 166 S HN 0.212 nan 8.310 nan 0.000 0.504 167 L N 0.515 121.738 121.223 -0.001 0.000 2.607 167 L HA 0.362 4.701 4.340 -0.002 0.000 0.228 167 L C 0.088 176.962 176.870 0.006 0.000 1.123 167 L CA -0.191 54.651 54.840 0.004 0.000 0.890 167 L CB -0.535 41.519 42.059 -0.008 0.000 1.103 167 L HN 0.188 nan 8.230 nan 0.000 0.468 168 K N 1.543 121.945 120.400 0.003 0.000 3.419 168 K HA -0.160 4.159 4.320 -0.002 0.000 0.272 168 K C -0.473 176.116 176.600 -0.018 0.000 0.973 168 K CA 0.470 56.758 56.287 0.002 0.000 0.749 168 K CB -0.912 31.600 32.500 0.020 0.000 1.403 168 K HN 0.224 nan 8.250 nan 0.000 0.456 169 R N -0.394 120.080 120.500 -0.043 0.000 2.771 169 R HA 0.640 4.978 4.340 -0.002 0.000 0.274 169 R C -0.446 175.797 176.300 -0.096 0.000 0.987 169 R CA -0.539 55.518 56.100 -0.072 0.000 0.908 169 R CB 1.906 32.157 30.300 -0.082 0.000 1.213 169 R HN 0.253 nan 8.270 nan 0.000 0.468 170 A N 1.406 124.164 122.820 -0.104 0.000 2.279 170 A HA 0.639 4.958 4.320 -0.002 0.000 0.303 170 A C -0.437 177.045 177.584 -0.170 0.000 1.108 170 A CA -0.516 51.449 52.037 -0.120 0.000 0.830 170 A CB 0.982 19.920 19.000 -0.103 0.000 1.106 170 A HN 0.321 nan 8.150 nan 0.000 0.493 171 V N 3.447 123.252 119.914 -0.182 0.000 2.448 171 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 171 V C -1.928 174.099 176.094 -0.111 0.000 1.025 171 V CA -1.168 60.980 62.300 -0.254 0.000 0.859 171 V CB 1.290 32.913 31.823 -0.334 0.000 0.988 171 V HN 0.938 nan 8.190 nan 0.000 0.431 172 P HA 0.312 nan 4.420 nan 0.000 0.274 172 P C -0.275 177.070 177.300 0.074 0.000 1.256 172 P CA -0.289 62.815 63.100 0.008 0.000 0.795 172 P CB 0.792 32.513 31.700 0.036 0.000 1.038 173 A N 1.390 124.240 122.820 0.050 0.000 2.565 173 A HA 0.022 4.341 4.320 -0.002 0.000 0.237 173 A C 0.796 178.434 177.584 0.090 0.000 1.053 173 A CA 0.653 52.726 52.037 0.061 0.000 0.755 173 A CB -0.920 18.103 19.000 0.038 0.000 0.980 173 A HN 0.748 nan 8.150 nan 0.000 0.506 174 D N -0.876 119.581 120.400 0.096 0.000 3.076 174 D HA -0.187 4.452 4.640 -0.002 0.000 0.218 174 D C -0.195 176.165 176.300 0.101 0.000 1.156 174 D CA 1.563 55.610 54.000 0.079 0.000 0.921 174 D CB -1.867 38.951 40.800 0.030 0.000 1.113 174 D HN 0.799 nan 8.370 nan 0.000 0.418 175 W N 2.931 124.220 121.300 -0.019 0.000 2.231 175 W HA 0.180 4.838 4.660 -0.002 0.000 0.341 175 W C -1.466 175.045 176.519 -0.014 0.000 1.298 175 W CA -0.785 56.547 57.345 -0.022 0.000 1.266 175 W CB 0.541 29.990 29.460 -0.019 0.000 1.172 175 W HN -0.126 nan 8.180 nan 0.000 0.568 176 P HA 0.041 nan 4.420 nan 0.000 0.253 176 P C -0.506 176.420 177.300 -0.624 0.000 1.459 176 P CA 0.498 62.671 63.100 -1.545 0.000 0.908 176 P CB 0.237 30.937 31.700 -1.667 0.000 1.470 177 N N 0.732 119.237 118.700 -0.326 0.000 2.535 177 N HA 0.046 4.785 4.740 -0.002 0.000 0.294 177 N C 0.109 175.558 175.510 -0.101 0.000 1.408 177 N CA -0.167 52.772 53.050 -0.185 0.000 0.927 177 N CB -0.163 38.240 38.487 -0.140 0.000 1.276 177 N HN 0.239 nan 8.380 nan 0.000 0.505 178 N N 1.099 119.753 118.700 -0.076 0.000 2.492 178 N HA -0.027 4.712 4.740 -0.002 0.000 0.262 178 N C 0.483 175.954 175.510 -0.064 0.000 1.202 178 N CA 0.388 53.420 53.050 -0.030 0.000 0.926 178 N CB 1.126 39.620 38.487 0.012 0.000 1.078 178 N HN 0.154 nan 8.380 nan 0.000 0.454 179 E N 2.587 122.758 120.200 -0.048 0.000 2.358 179 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 179 E C 1.153 177.708 176.600 -0.076 0.000 1.010 179 E CA 0.724 57.091 56.400 -0.054 0.000 0.856 179 E CB 0.320 30.000 29.700 -0.034 0.000 0.795 179 E HN 0.655 nan 8.360 nan 0.000 0.504 180 I N -0.004 120.507 120.570 -0.098 0.000 2.685 180 I HA -0.010 4.158 4.170 -0.002 0.000 0.251 180 I C 1.957 177.904 176.117 -0.285 0.000 1.102 180 I CA 0.659 61.867 61.300 -0.154 0.000 1.442 180 I CB 0.250 38.177 38.000 -0.122 0.000 1.194 180 I HN 0.090 nan 8.210 nan 0.000 0.448 181 I N -2.588 117.756 120.570 -0.376 0.000 4.240 181 I HA 0.556 4.725 4.170 -0.002 0.000 0.331 181 I C 1.182 177.051 176.117 -0.412 0.000 1.381 181 I CA 0.139 60.983 61.300 -0.759 0.000 1.136 181 I CB 0.386 37.579 38.000 -1.345 0.000 1.137 181 I HN 0.263 nan 8.210 nan 0.000 0.411 182 G N 3.856 112.537 108.800 -0.199 0.000 2.601 182 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.306 182 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.306 182 G C 0.699 175.537 174.900 -0.102 0.000 1.172 182 G CA 0.776 45.803 45.100 -0.122 0.000 0.966 182 G HN 0.760 nan 8.290 nan 0.000 0.542 183 E N 1.882 122.045 120.200 -0.062 0.000 2.479 183 E HA 0.407 4.756 4.350 -0.002 0.000 0.193 183 E C 1.300 178.144 176.600 0.407 0.000 1.049 183 E CA 0.364 56.754 56.400 -0.016 0.000 0.870 183 E CB -0.112 29.521 29.700 -0.112 0.000 0.944 183 E HN 0.968 nan 8.360 nan 0.000 0.492 184 G N 1.496 110.466 108.800 0.283 0.000 2.559 184 G HA2 0.277 4.235 3.960 -0.002 0.000 0.235 184 G HA3 0.277 4.235 3.960 -0.002 0.000 0.235 184 G C -0.430 174.675 174.900 0.340 0.000 1.266 184 G CA -0.210 45.125 45.100 0.393 0.000 0.847 184 G HN 0.163 nan 8.290 nan 0.000 0.583 185 L N 0.500 121.896 121.223 0.289 0.000 2.370 185 L HA 0.479 4.818 4.340 -0.002 0.000 0.266 185 L C -0.124 176.808 176.870 0.103 0.000 1.002 185 L CA -0.917 53.970 54.840 0.079 0.000 0.818 185 L CB 2.311 44.348 42.059 -0.038 0.000 1.325 185 L HN 0.343 nan 8.230 nan 0.000 0.418 186 I N 2.035 122.594 120.570 -0.019 0.000 2.342 186 I HA 0.195 4.364 4.170 -0.002 0.000 0.291 186 I C -0.118 175.942 176.117 -0.095 0.000 1.010 186 I CA -0.761 60.510 61.300 -0.049 0.000 1.308 186 I CB 1.723 39.623 38.000 -0.167 0.000 1.400 186 I HN 0.197 nan 8.210 nan 0.000 0.488 187 V N 8.286 128.111 119.914 -0.148 0.000 2.521 187 V HA 0.088 4.207 4.120 -0.002 0.000 0.286 187 V C -2.016 174.004 176.094 -0.124 0.000 1.034 187 V CA -1.421 60.745 62.300 -0.223 0.000 1.045 187 V CB -0.130 31.373 31.823 -0.533 0.000 0.974 187 V HN 0.608 nan 8.190 nan 0.000 0.480 188 P HA 0.073 nan 4.420 nan 0.000 0.260 188 P C -2.239 175.074 177.300 0.021 0.000 1.172 188 P CA -0.486 62.600 63.100 -0.024 0.000 0.760 188 P CB -0.225 31.471 31.700 -0.006 0.000 0.773 189 P HA 0.185 nan 4.420 nan 0.000 0.272 189 P C -2.528 174.899 177.300 0.212 0.000 1.223 189 P CA -1.455 61.738 63.100 0.155 0.000 0.784 189 P CB -0.580 31.228 31.700 0.181 0.000 0.923 190 P HA 0.054 nan 4.420 nan 0.000 0.267 190 P C 0.752 178.223 177.300 0.286 0.000 1.200 190 P CA 0.348 63.621 63.100 0.287 0.000 0.772 190 P CB 0.029 31.939 31.700 0.349 0.000 0.855 191 T N -2.911 111.735 114.554 0.154 0.000 3.084 191 T HA 0.240 4.588 4.350 -0.002 0.000 0.270 191 T C 0.342 175.069 174.700 0.046 0.000 1.008 191 T CA -0.061 62.108 62.100 0.116 0.000 0.900 191 T CB -0.513 68.406 68.868 0.084 0.000 1.084 191 T HN 0.526 nan 8.240 nan 0.000 0.538 192 T N -2.092 112.463 114.554 0.003 0.000 2.883 192 T HA 0.508 4.856 4.350 -0.002 0.000 0.296 192 T C 0.521 175.135 174.700 -0.144 0.000 1.117 192 T CA -0.790 61.277 62.100 -0.055 0.000 1.006 192 T CB 2.302 71.153 68.868 -0.029 0.000 1.191 192 T HN -0.056 nan 8.240 nan 0.000 0.508 193 E N 0.344 120.444 120.200 -0.166 0.000 2.077 193 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 193 E C 1.163 177.661 176.600 -0.170 0.000 0.989 193 E CA 1.537 57.799 56.400 -0.229 0.000 0.800 193 E CB -0.030 29.570 29.700 -0.167 0.000 0.746 193 E HN 0.626 nan 8.360 nan 0.000 0.452 194 D N 0.302 120.644 120.400 -0.096 0.000 2.117 194 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 194 D C 1.908 178.184 176.300 -0.040 0.000 0.982 194 D CA 0.833 54.797 54.000 -0.059 0.000 0.828 194 D CB -0.254 40.525 40.800 -0.035 0.000 0.967 194 D HN 0.187 nan 8.370 nan 0.000 0.464 195 Q N 0.389 120.171 119.800 -0.030 0.000 2.084 195 Q HA -0.136 4.202 4.340 -0.002 0.000 0.202 195 Q C 2.000 178.018 176.000 0.029 0.000 0.978 195 Q CA 1.565 57.376 55.803 0.014 0.000 0.844 195 Q CB -0.018 28.742 28.738 0.037 0.000 0.898 195 Q HN 0.192 nan 8.270 nan 0.000 0.426 196 A N 0.549 123.341 122.820 -0.046 0.000 1.902 196 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 196 A C 2.083 179.664 177.584 -0.004 0.000 1.181 196 A CA 1.509 53.524 52.037 -0.037 0.000 0.623 196 A CB -0.442 18.235 19.000 -0.538 0.000 0.818 196 A HN 0.236 nan 8.150 nan 0.000 0.443 197 R N -0.113 120.345 120.500 -0.070 0.000 2.066 197 R HA 0.054 4.393 4.340 -0.002 0.000 0.232 197 R C 2.316 178.626 176.300 0.017 0.000 1.131 197 R CA 1.632 57.715 56.100 -0.028 0.000 0.955 197 R CB -0.961 29.309 30.300 -0.050 0.000 0.851 197 R HN 0.431 nan 8.270 nan 0.000 0.432 198 A N 0.344 123.174 122.820 0.017 0.000 1.908 198 A HA -0.216 4.102 4.320 -0.002 0.000 0.218 198 A C 2.211 179.828 177.584 0.054 0.000 1.181 198 A CA 1.810 53.864 52.037 0.028 0.000 0.627 198 A CB -0.572 18.444 19.000 0.026 0.000 0.818 198 A HN 0.354 nan 8.150 nan 0.000 0.445 199 R N -1.471 119.087 120.500 0.097 0.000 2.081 199 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 199 R C 2.024 178.405 176.300 0.135 0.000 1.131 199 R CA 1.826 58.017 56.100 0.151 0.000 0.960 199 R CB -0.242 30.200 30.300 0.237 0.000 0.856 199 R HN 0.399 nan 8.270 nan 0.000 0.436 200 M N 0.433 120.110 119.600 0.129 0.000 2.132 200 M HA -0.096 4.382 4.480 -0.002 0.000 0.263 200 M C 1.727 178.061 176.300 0.056 0.000 1.065 200 M CA 1.609 56.974 55.300 0.109 0.000 1.122 200 M CB -0.701 31.976 32.600 0.128 0.000 1.365 200 M HN 0.180 nan 8.290 nan 0.000 0.411 201 E N 0.026 120.249 120.200 0.039 0.000 2.274 201 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 201 E C 1.967 178.566 176.600 -0.002 0.000 0.996 201 E CA 1.244 57.653 56.400 0.016 0.000 0.840 201 E CB -0.021 29.685 29.700 0.010 0.000 0.772 201 E HN 0.546 nan 8.360 nan 0.000 0.491 202 S N -0.422 115.274 115.700 -0.006 0.000 2.453 202 S HA -0.022 4.447 4.470 -0.002 0.000 0.231 202 S C 1.885 176.442 174.600 -0.071 0.000 1.005 202 S CA 0.661 58.836 58.200 -0.042 0.000 0.949 202 S CB -0.195 62.971 63.200 -0.057 0.000 0.774 202 S HN 0.347 nan 8.310 nan 0.000 0.510 203 G N 1.257 110.023 108.800 -0.056 0.000 2.200 203 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.267 203 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.267 203 G C 0.646 175.461 174.900 -0.143 0.000 0.993 203 G CA 0.814 45.870 45.100 -0.074 0.000 0.701 203 G HN 0.653 nan 8.290 nan 0.000 0.524 204 Q N -1.378 118.275 119.800 -0.246 0.000 2.167 204 Q HA 0.049 4.388 4.340 -0.002 0.000 0.202 204 Q C 0.451 176.136 176.000 -0.525 0.000 0.970 204 Q CA 0.891 56.411 55.803 -0.471 0.000 0.855 204 Q CB 0.050 28.334 28.738 -0.756 0.000 0.911 204 Q HN 0.710 nan 8.270 nan 0.000 0.438 205 Y N -0.518 119.732 120.300 -0.083 0.000 2.562 205 Y HA 0.437 4.986 4.550 -0.002 0.000 0.343 205 Y C -0.165 175.594 175.900 -0.234 0.000 1.025 205 Y CA -1.467 56.545 58.100 -0.147 0.000 1.082 205 Y CB 1.144 39.551 38.460 -0.089 0.000 1.264 205 Y HN -0.190 nan 8.280 nan 0.000 0.478 206 R N 1.260 121.599 120.500 -0.269 0.000 2.643 206 R HA 0.433 4.772 4.340 -0.002 0.000 0.270 206 R C -0.536 175.580 176.300 -0.308 0.000 1.061 206 R CA 0.008 55.805 56.100 -0.504 0.000 1.107 206 R CB 0.683 30.232 30.300 -1.253 0.000 0.999 206 R HN 0.782 nan 8.270 nan 0.000 0.460 207 S N 1.133 116.767 115.700 -0.112 0.000 2.537 207 S HA 0.273 4.742 4.470 -0.002 0.000 0.271 207 S C -0.499 174.075 174.600 -0.043 0.000 1.148 207 S CA -0.872 57.340 58.200 0.019 0.000 0.868 207 S CB 1.227 64.445 63.200 0.030 0.000 1.115 207 S HN 0.346 nan 8.310 nan 0.000 0.461 208 L N 1.394 122.510 121.223 -0.178 0.000 2.515 208 L HA 0.603 4.942 4.340 -0.002 0.000 0.223 208 L C 0.446 177.113 176.870 -0.338 0.000 1.079 208 L CA 0.921 55.566 54.840 -0.326 0.000 0.857 208 L CB -0.183 41.492 42.059 -0.641 0.000 1.050 208 L HN 0.901 nan 8.230 nan 0.000 0.476 209 D N -2.838 117.315 120.400 -0.411 0.000 2.725 209 D HA 0.043 4.681 4.640 -0.002 0.000 0.292 209 D C 0.159 176.233 176.300 -0.377 0.000 1.288 209 D CA -0.460 53.274 54.000 -0.445 0.000 0.784 209 D CB 0.330 40.617 40.800 -0.855 0.000 1.308 209 D HN -0.021 nan 8.370 nan 0.000 0.429 210 W N 1.061 122.320 121.300 -0.068 0.000 2.392 210 W HA -0.042 4.616 4.660 -0.002 0.000 0.279 210 W C 1.176 177.759 176.519 0.107 0.000 1.225 210 W CA 0.646 58.028 57.345 0.061 0.000 1.233 210 W CB -0.907 28.637 29.460 0.140 0.000 1.122 210 W HN 0.523 nan 8.180 nan 0.000 0.561 211 W N -1.567 119.396 121.300 -0.563 0.000 3.278 211 W HA 0.348 5.007 4.660 -0.002 0.000 0.308 211 W C -0.358 176.069 176.519 -0.153 0.000 1.253 211 W CA -0.832 56.228 57.345 -0.474 0.000 1.759 211 W CB -1.498 27.357 29.460 -1.008 0.000 1.093 211 W HN -0.146 nan 8.180 nan 0.000 0.648 212 F N 2.339 121.881 119.950 -0.681 0.000 2.660 212 F HA 0.461 4.987 4.527 -0.002 0.000 0.352 212 F C -0.771 174.910 175.800 -0.198 0.000 1.257 212 F CA -0.391 57.312 58.000 -0.496 0.000 1.200 212 F CB 0.119 38.552 39.000 -0.945 0.000 1.473 212 F HN -0.323 nan 8.300 nan 0.000 0.561 213 C N 4.050 123.477 119.300 0.211 0.000 2.454 213 C HA 0.644 5.102 4.460 -0.002 0.000 0.336 213 C C -0.826 174.309 174.990 0.243 0.000 1.189 213 C CA -0.474 58.655 59.018 0.185 0.000 1.877 213 C CB 1.161 28.891 27.740 -0.017 0.000 2.348 213 C HN 0.872 nan 8.230 nan 0.000 0.508 214 W N 1.890 123.198 121.300 0.013 0.000 3.074 214 W HA 0.650 5.309 4.660 -0.002 0.000 0.332 214 W C -1.690 174.875 176.519 0.077 0.000 1.253 214 W CA -0.844 56.507 57.345 0.010 0.000 1.180 214 W CB 0.772 30.301 29.460 0.114 0.000 1.445 214 W HN 0.719 nan 8.180 nan 0.000 0.573 215 D N -0.467 120.085 120.400 0.253 0.000 2.798 215 D HA 0.501 5.140 4.640 -0.002 0.000 0.308 215 D C -0.579 175.900 176.300 0.299 0.000 1.187 215 D CA -0.553 53.530 54.000 0.138 0.000 1.033 215 D CB 1.244 42.140 40.800 0.159 0.000 1.445 215 D HN 0.281 nan 8.370 nan 0.000 0.550 216 T N -2.541 112.135 114.554 0.204 0.000 3.390 216 T HA 0.431 4.779 4.350 -0.002 0.000 0.351 216 T C -1.932 172.866 174.700 0.164 0.000 1.759 216 T CA -0.995 61.248 62.100 0.238 0.000 1.561 216 T CB 0.679 69.686 68.868 0.232 0.000 1.011 216 T HN 0.242 nan 8.240 nan 0.000 0.689 217 P HA 0.281 nan 4.420 nan 0.000 0.235 217 P C 0.647 178.011 177.300 0.106 0.000 1.177 217 P CA -0.066 63.098 63.100 0.106 0.000 0.785 217 P CB -0.052 31.700 31.700 0.087 0.000 0.885 218 A N 1.296 124.206 122.820 0.151 0.000 2.477 218 A HA 0.354 4.673 4.320 -0.002 0.000 0.246 218 A C 0.844 178.506 177.584 0.131 0.000 1.078 218 A CA -0.066 52.073 52.037 0.170 0.000 0.770 218 A CB -0.268 18.937 19.000 0.341 0.000 1.011 218 A HN 0.335 nan 8.150 nan 0.000 0.494 219 S N 2.336 118.093 115.700 0.096 0.000 2.579 219 S HA 0.139 4.608 4.470 -0.002 0.000 0.275 219 S C 1.239 175.871 174.600 0.053 0.000 1.345 219 S CA 0.127 58.364 58.200 0.062 0.000 1.031 219 S CB 0.733 63.958 63.200 0.041 0.000 0.892 219 S HN 0.849 nan 8.310 nan 0.000 0.529 220 R N 1.051 121.567 120.500 0.028 0.000 2.117 220 R HA -0.176 4.162 4.340 -0.002 0.000 0.243 220 R C 0.896 177.187 176.300 -0.016 0.000 1.143 220 R CA 2.187 58.288 56.100 0.002 0.000 0.968 220 R CB -0.620 29.676 30.300 -0.005 0.000 0.863 220 R HN 0.786 nan 8.270 nan 0.000 0.444 221 D N 0.491 120.885 120.400 -0.009 0.000 2.117 221 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 221 D C 1.481 177.762 176.300 -0.031 0.000 0.987 221 D CA 1.269 55.254 54.000 -0.026 0.000 0.829 221 D CB -0.352 40.438 40.800 -0.017 0.000 0.961 221 D HN 0.263 nan 8.370 nan 0.000 0.460 222 D N -0.165 120.241 120.400 0.010 0.000 2.117 222 D HA -0.082 4.557 4.640 -0.002 0.000 0.198 222 D C 2.302 178.635 176.300 0.056 0.000 0.982 222 D CA 0.387 54.414 54.000 0.045 0.000 0.828 222 D CB -0.191 40.670 40.800 0.103 0.000 0.967 222 D HN 0.046 nan 8.370 nan 0.000 0.464 223 V N 1.288 121.227 119.914 0.041 0.000 2.295 223 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 223 V C 2.321 178.290 176.094 -0.209 0.000 1.049 223 V CA 1.678 63.908 62.300 -0.117 0.000 1.024 223 V CB -0.441 31.310 31.823 -0.120 0.000 0.648 223 V HN 0.195 nan 8.190 nan 0.000 0.447 224 E N -0.342 119.768 120.200 -0.150 0.000 2.110 224 E HA -0.279 4.069 4.350 -0.002 0.000 0.193 224 E C 2.269 178.730 176.600 -0.233 0.000 0.988 224 E CA 1.448 57.746 56.400 -0.169 0.000 0.804 224 E CB -0.103 29.526 29.700 -0.117 0.000 0.745 224 E HN 0.725 nan 8.360 nan 0.000 0.458 225 E N 0.688 120.739 120.200 -0.249 0.000 2.031 225 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 225 E C 2.073 178.228 176.600 -0.741 0.000 0.994 225 E CA 1.118 57.267 56.400 -0.418 0.000 0.800 225 E CB -0.105 29.411 29.700 -0.306 0.000 0.752 225 E HN 0.206 nan 8.360 nan 0.000 0.447 226 A N 1.471 124.004 122.820 -0.478 0.000 1.908 226 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 226 A C 2.232 179.629 177.584 -0.312 0.000 1.181 226 A CA 1.484 53.313 52.037 -0.347 0.000 0.627 226 A CB -0.557 18.448 19.000 0.009 0.000 0.818 226 A HN 0.196 nan 8.150 nan 0.000 0.445 227 R N -0.960 119.350 120.500 -0.318 0.000 2.091 227 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 227 R C 2.484 178.669 176.300 -0.192 0.000 1.136 227 R CA 1.544 57.501 56.100 -0.238 0.000 0.959 227 R CB -0.382 29.782 30.300 -0.227 0.000 0.856 227 R HN 0.629 nan 8.270 nan 0.000 0.437 228 R N 0.238 120.582 120.500 -0.260 0.000 2.105 228 R HA -0.175 4.164 4.340 -0.002 0.000 0.239 228 R C 1.960 178.199 176.300 -0.101 0.000 1.135 228 R CA 1.616 57.595 56.100 -0.202 0.000 0.967 228 R CB -0.292 29.853 30.300 -0.259 0.000 0.861 228 R HN 0.351 nan 8.270 nan 0.000 0.442 229 Y N 0.448 120.700 120.300 -0.081 0.000 2.181 229 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 229 Y C 2.335 178.193 175.900 -0.070 0.000 1.146 229 Y CA 0.716 58.765 58.100 -0.085 0.000 1.164 229 Y CB -0.156 38.248 38.460 -0.095 0.000 0.982 229 Y HN 0.053 nan 8.280 nan 0.000 0.515 230 L N -0.301 120.970 121.223 0.079 0.000 2.093 230 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 230 L C 2.535 179.403 176.870 -0.002 0.000 1.085 230 L CA 1.158 56.013 54.840 0.024 0.000 0.755 230 L CB -0.487 41.566 42.059 -0.010 0.000 0.904 230 L HN 0.169 nan 8.230 nan 0.000 0.435 231 R N -0.227 120.259 120.500 -0.023 0.000 2.081 231 R HA -0.173 4.165 4.340 -0.002 0.000 0.235 231 R C 2.441 178.735 176.300 -0.011 0.000 1.131 231 R CA 1.341 57.425 56.100 -0.027 0.000 0.960 231 R CB -0.260 30.013 30.300 -0.045 0.000 0.856 231 R HN 0.268 nan 8.270 nan 0.000 0.436 232 R N 0.515 121.017 120.500 0.003 0.000 2.075 232 R HA -0.082 4.256 4.340 -0.002 0.000 0.232 232 R C 2.148 178.451 176.300 0.004 0.000 1.126 232 R CA 1.404 57.509 56.100 0.009 0.000 0.963 232 R CB -0.210 30.107 30.300 0.027 0.000 0.858 232 R HN 0.201 nan 8.270 nan 0.000 0.435 233 A N 0.563 123.386 122.820 0.005 0.000 1.940 233 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 233 A C 2.253 179.835 177.584 -0.005 0.000 1.176 233 A CA 1.787 53.821 52.037 -0.005 0.000 0.631 233 A CB -0.641 18.358 19.000 -0.003 0.000 0.814 233 A HN 0.539 nan 8.150 nan 0.000 0.446 234 A N -0.632 122.186 122.820 -0.004 0.000 2.021 234 A HA 0.104 4.422 4.320 -0.002 0.000 0.216 234 A C 0.930 178.511 177.584 -0.005 0.000 1.163 234 A CA 0.182 52.216 52.037 -0.006 0.000 0.676 234 A CB -0.119 18.875 19.000 -0.010 0.000 0.818 234 A HN 0.596 nan 8.150 nan 0.000 0.453 235 E N 0.741 120.938 120.200 -0.005 0.000 2.289 235 E HA 0.172 4.521 4.350 -0.002 0.000 0.278 235 E C -0.368 176.232 176.600 -0.000 0.000 1.032 235 E CA -0.361 56.037 56.400 -0.004 0.000 0.854 235 E CB 0.795 30.493 29.700 -0.004 0.000 1.046 235 E HN 0.249 nan 8.360 nan 0.000 0.409 236 K N 4.732 125.133 120.400 0.001 0.000 2.416 236 K HA 0.094 4.413 4.320 -0.002 0.000 0.283 236 K C -1.960 174.644 176.600 0.007 0.000 1.037 236 K CA -1.371 54.918 56.287 0.004 0.000 0.995 236 K CB 0.353 32.855 32.500 0.004 0.000 0.938 236 K HN 0.287 nan 8.250 nan 0.000 0.475 237 P HA -0.006 nan 4.420 nan 0.000 0.268 237 P C -0.183 177.127 177.300 0.017 0.000 1.205 237 P CA -0.086 63.023 63.100 0.015 0.000 0.771 237 P CB 1.316 33.028 31.700 0.021 0.000 0.858 238 A N 2.961 125.791 122.820 0.017 0.000 1.898 238 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 238 A C 1.091 178.688 177.584 0.022 0.000 1.181 238 A CA 1.465 53.512 52.037 0.016 0.000 0.620 238 A CB -0.260 18.748 19.000 0.014 0.000 0.819 238 A HN 0.487 nan 8.150 nan 0.000 0.442 239 K N -0.104 120.312 120.400 0.027 0.000 2.468 239 K HA 0.565 4.883 4.320 -0.002 0.000 0.252 239 K C -1.633 174.994 176.600 0.046 0.000 0.932 239 K CA -0.436 55.872 56.287 0.034 0.000 0.794 239 K CB 1.520 34.037 32.500 0.029 0.000 1.241 239 K HN 0.262 nan 8.250 nan 0.000 0.428 240 L N 5.277 126.538 121.223 0.063 0.000 2.312 240 L HA 0.315 4.653 4.340 -0.002 0.000 0.281 240 L C 1.787 178.718 176.870 0.102 0.000 1.070 240 L CA -0.425 54.468 54.840 0.087 0.000 0.805 240 L CB 0.872 42.997 42.059 0.110 0.000 1.174 240 L HN 0.551 nan 8.230 nan 0.000 0.434 241 L N 2.194 123.481 121.223 0.106 0.000 2.201 241 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 241 L C 2.079 179.018 176.870 0.115 0.000 1.105 241 L CA 1.182 56.077 54.840 0.093 0.000 0.775 241 L CB -0.367 41.744 42.059 0.087 0.000 0.913 241 L HN 0.658 nan 8.230 nan 0.000 0.440 242 Y N 1.266 121.593 120.300 0.046 0.000 2.224 242 Y HA -0.283 4.265 4.550 -0.003 0.000 0.289 242 Y C 2.349 178.271 175.900 0.037 0.000 1.146 242 Y CA 1.848 59.979 58.100 0.051 0.000 1.182 242 Y CB 0.015 38.510 38.460 0.058 0.000 0.983 242 Y HN 0.213 nan 8.280 nan 0.000 0.524 243 E N 0.041 120.319 120.200 0.131 0.000 2.047 243 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 243 E C 2.056 178.633 176.600 -0.038 0.000 0.987 243 E CA 1.375 57.795 56.400 0.035 0.000 0.799 243 E CB -0.189 29.567 29.700 0.093 0.000 0.752 243 E HN 0.592 nan 8.360 nan 0.000 0.449 244 E N 1.185 121.379 120.200 -0.010 0.000 2.130 244 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 244 E C 1.076 177.639 176.600 -0.061 0.000 0.998 244 E CA 0.606 56.991 56.400 -0.024 0.000 0.806 244 E CB -0.225 29.471 29.700 -0.005 0.000 0.738 244 E HN 0.173 nan 8.360 nan 0.000 0.459 245 A N 0.000 122.764 122.820 -0.093 0.000 2.254 245 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 245 A CA 0.000 51.959 52.037 -0.131 0.000 0.836 245 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486