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 1mpy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNKGVMRPGH VQLRVLDMSK ALEHYVELLG LIEMDRDDQG RVYLKAWTEV DATA SEQUENCE DKFSLVLREA DEPGMDFMGF KVVDEDALRQ LERDLMAYGC AVEQLPAGEL DATA SEQUENCE NSCGRRVRFQ APSGHHFELY ADKEYTGKWG LNDVNPEAWP RDLKGMAAVR DATA SEQUENCE FDHALMYGDE LPATYDLFTK VLGFYLAEQV LDENGTRVAQ FLSLSTKAHD DATA SEQUENCE VAFIHHPEKG RLHHVSFHLE TWEDLLRAAD LISMTDTSID IGPTRHGLTH DATA SEQUENCE GKTIYFFDPS GNRNEVFCGG DYNYPDHKPV TWTTDQLGKA IFYHDRILNE DATA SEQUENCE RFMTVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 N N 1.271 119.929 118.700 -0.070 0.000 2.309 2 N HA -0.042 4.698 4.740 -0.000 0.000 0.182 2 N C 0.507 175.981 175.510 -0.059 0.000 1.018 2 N CA 1.039 54.057 53.050 -0.055 0.000 0.876 2 N CB 0.223 38.687 38.487 -0.040 0.000 0.972 2 N HN 0.278 nan 8.380 nan 0.000 0.434 3 K N -0.690 119.665 120.400 -0.074 0.000 3.239 3 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 3 K C 0.172 176.728 176.600 -0.073 0.000 1.126 3 K CA 0.002 56.246 56.287 -0.071 0.000 0.948 3 K CB 1.086 33.537 32.500 -0.082 0.000 0.818 3 K HN 0.154 nan 8.250 nan 0.000 0.480 4 G N 0.512 109.270 108.800 -0.070 0.000 2.257 4 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 4 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 4 G C 0.346 175.195 174.900 -0.084 0.000 0.984 4 G CA 0.320 45.381 45.100 -0.065 0.000 0.626 4 G HN 0.230 nan 8.290 nan 0.000 0.540 5 V N 2.432 122.273 119.914 -0.122 0.000 2.446 5 V HA 0.312 4.432 4.120 -0.000 0.000 0.276 5 V C 1.667 177.652 176.094 -0.181 0.000 1.030 5 V CA 0.890 63.098 62.300 -0.154 0.000 1.033 5 V CB 1.063 32.755 31.823 -0.220 0.000 0.993 5 V HN 0.387 nan 8.190 nan 0.000 0.477 6 M N 4.142 123.676 119.600 -0.111 0.000 2.155 6 M HA 0.201 4.681 4.480 -0.000 0.000 0.258 6 M C 1.000 177.256 176.300 -0.072 0.000 1.092 6 M CA 1.300 56.548 55.300 -0.087 0.000 1.153 6 M CB 0.097 32.669 32.600 -0.048 0.000 1.316 6 M HN 0.729 nan 8.290 nan 0.000 0.431 7 R N 0.261 120.769 120.500 0.014 0.000 2.741 7 R HA 0.334 4.674 4.340 -0.000 0.000 0.276 7 R C -3.424 173.029 176.300 0.255 0.000 1.028 7 R CA -1.476 54.673 56.100 0.082 0.000 0.865 7 R CB -0.167 30.139 30.300 0.010 0.000 1.268 7 R HN -0.173 nan 8.270 nan 0.000 0.475 8 P HA 0.172 nan 4.420 nan 0.000 0.265 8 P C 0.305 177.718 177.300 0.187 0.000 1.222 8 P CA 0.621 63.803 63.100 0.135 0.000 0.767 8 P CB 0.711 32.291 31.700 -0.200 0.000 0.801 9 G N 2.779 111.712 108.800 0.221 0.000 2.437 9 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 9 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 9 G C 0.244 175.386 174.900 0.404 0.000 1.174 9 G CA 0.477 45.795 45.100 0.364 0.000 0.811 9 G HN 0.700 nan 8.290 nan 0.000 0.537 10 H N -3.136 116.129 119.070 0.326 0.000 2.969 10 H HA 0.533 5.089 4.556 -0.000 0.000 0.304 10 H C -2.401 172.888 175.328 -0.065 0.000 1.400 10 H CA -0.716 55.392 56.048 0.100 0.000 1.182 10 H CB 1.221 31.061 29.762 0.129 0.000 1.865 10 H HN 0.241 nan 8.280 nan 0.000 0.512 11 V N 0.984 120.777 119.914 -0.201 0.000 2.760 11 V HA 0.314 4.434 4.120 -0.000 0.000 0.309 11 V C -1.099 174.749 176.094 -0.411 0.000 1.077 11 V CA -0.480 61.597 62.300 -0.371 0.000 0.910 11 V CB 2.041 33.487 31.823 -0.628 0.000 1.008 11 V HN 0.909 nan 8.190 nan 0.000 0.424 12 Q N 5.441 124.851 119.800 -0.649 0.000 2.372 12 Q HA 0.610 4.950 4.340 -0.000 0.000 0.259 12 Q C -1.664 174.029 176.000 -0.512 0.000 0.993 12 Q CA -0.463 54.926 55.803 -0.689 0.000 0.854 12 Q CB 1.539 29.600 28.738 -1.129 0.000 1.231 12 Q HN 0.811 nan 8.270 nan 0.000 0.462 13 L N 3.544 124.537 121.223 -0.384 0.000 2.334 13 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 13 L C -0.110 176.620 176.870 -0.234 0.000 1.036 13 L CA -0.864 53.809 54.840 -0.279 0.000 0.807 13 L CB 1.625 43.541 42.059 -0.239 0.000 1.231 13 L HN 0.558 nan 8.230 nan 0.000 0.438 14 R N 1.949 122.345 120.500 -0.174 0.000 2.265 14 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 14 R C -0.750 175.489 176.300 -0.102 0.000 1.006 14 R CA -0.514 55.504 56.100 -0.137 0.000 0.880 14 R CB 1.572 31.804 30.300 -0.114 0.000 1.077 14 R HN 0.454 nan 8.270 nan 0.000 0.454 15 V N 0.884 120.743 119.914 -0.091 0.000 2.815 15 V HA 0.338 4.458 4.120 -0.000 0.000 0.314 15 V C 0.366 176.428 176.094 -0.053 0.000 1.064 15 V CA -0.882 61.385 62.300 -0.056 0.000 0.952 15 V CB 1.686 33.490 31.823 -0.032 0.000 1.020 15 V HN 0.568 nan 8.190 nan 0.000 0.439 16 L N 1.204 122.400 121.223 -0.044 0.000 2.446 16 L HA 0.463 4.803 4.340 -0.000 0.000 0.219 16 L C 0.631 177.480 176.870 -0.035 0.000 1.116 16 L CA 1.174 55.988 54.840 -0.043 0.000 0.844 16 L CB -0.624 41.408 42.059 -0.045 0.000 0.970 16 L HN 0.984 nan 8.230 nan 0.000 0.457 17 D N -1.751 118.632 120.400 -0.028 0.000 2.764 17 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 17 D C 0.611 176.904 176.300 -0.012 0.000 1.347 17 D CA -0.266 53.722 54.000 -0.021 0.000 0.953 17 D CB 1.360 42.150 40.800 -0.017 0.000 1.476 17 D HN -0.155 nan 8.370 nan 0.000 0.585 18 M N 2.507 122.097 119.600 -0.018 0.000 2.067 18 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 18 M C 1.701 178.005 176.300 0.006 0.000 1.069 18 M CA 1.813 57.104 55.300 -0.014 0.000 1.117 18 M CB -0.578 32.005 32.600 -0.029 0.000 1.334 18 M HN 0.337 nan 8.290 nan 0.000 0.407 19 S N 0.225 115.926 115.700 0.003 0.000 2.359 19 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 19 S C 1.885 176.500 174.600 0.024 0.000 1.039 19 S CA 1.736 59.942 58.200 0.010 0.000 1.042 19 S CB -0.351 62.851 63.200 0.003 0.000 0.915 19 S HN 0.487 nan 8.310 nan 0.000 0.439 20 K N 1.164 121.576 120.400 0.019 0.000 2.057 20 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 20 K C 2.426 179.060 176.600 0.058 0.000 1.049 20 K CA 1.187 57.490 56.287 0.026 0.000 0.931 20 K CB -0.358 32.147 32.500 0.008 0.000 0.714 20 K HN 0.336 nan 8.250 nan 0.000 0.440 21 A N 1.228 124.091 122.820 0.072 0.000 1.908 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 21 A C 2.070 179.813 177.584 0.265 0.000 1.181 21 A CA 1.322 53.459 52.037 0.167 0.000 0.627 21 A CB -0.516 18.571 19.000 0.146 0.000 0.818 21 A HN 0.128 nan 8.150 nan 0.000 0.445 22 L N -0.025 121.289 121.223 0.151 0.000 2.046 22 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 22 L C 2.387 179.319 176.870 0.103 0.000 1.077 22 L CA 2.112 57.028 54.840 0.126 0.000 0.747 22 L CB -0.823 41.268 42.059 0.054 0.000 0.896 22 L HN 0.502 nan 8.230 nan 0.000 0.432 23 E N -1.746 118.497 120.200 0.071 0.000 2.085 23 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 23 E C 2.070 178.686 176.600 0.026 0.000 0.994 23 E CA 1.441 57.863 56.400 0.035 0.000 0.801 23 E CB -0.189 29.527 29.700 0.027 0.000 0.743 23 E HN 0.595 nan 8.360 nan 0.000 0.453 24 H N -0.467 118.562 119.070 -0.069 0.000 2.293 24 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 24 H C 1.564 176.739 175.328 -0.254 0.000 1.082 24 H CA 1.848 57.782 56.048 -0.189 0.000 1.308 24 H CB -0.122 29.457 29.762 -0.305 0.000 1.375 24 H HN 0.145 nan 8.280 nan 0.000 0.495 25 Y N -0.580 119.763 120.300 0.072 0.000 2.439 25 Y HA -0.069 4.481 4.550 0.000 0.000 0.292 25 Y C 2.590 178.420 175.900 -0.116 0.000 1.130 25 Y CA 1.063 59.132 58.100 -0.050 0.000 1.254 25 Y CB 0.029 38.486 38.460 -0.004 0.000 1.000 25 Y HN 0.333 nan 8.280 nan 0.000 0.554 26 V N -3.399 116.532 119.914 0.029 0.000 2.788 26 V HA 0.079 4.199 4.120 -0.000 0.000 0.241 26 V C 1.821 177.868 176.094 -0.077 0.000 1.083 26 V CA 0.786 63.065 62.300 -0.036 0.000 1.103 26 V CB -0.013 31.791 31.823 -0.031 0.000 0.800 26 V HN -0.002 nan 8.190 nan 0.000 0.476 27 E N 0.660 120.817 120.200 -0.072 0.000 2.107 27 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 27 E C 2.095 178.618 176.600 -0.130 0.000 0.982 27 E CA 1.436 57.785 56.400 -0.086 0.000 0.809 27 E CB -0.034 29.630 29.700 -0.061 0.000 0.756 27 E HN 0.590 nan 8.360 nan 0.000 0.459 28 L N -0.204 120.903 121.223 -0.193 0.000 2.115 28 L HA -0.050 4.290 4.340 -0.000 0.000 0.200 28 L C 2.117 178.830 176.870 -0.262 0.000 1.094 28 L CA 0.550 55.229 54.840 -0.268 0.000 0.769 28 L CB -0.194 41.610 42.059 -0.425 0.000 0.931 28 L HN 0.126 nan 8.230 nan 0.000 0.455 29 L N 0.410 121.453 121.223 -0.300 0.000 2.362 29 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 29 L C 1.389 178.171 176.870 -0.147 0.000 1.134 29 L CA 1.298 56.003 54.840 -0.225 0.000 0.807 29 L CB -0.783 41.099 42.059 -0.295 0.000 0.927 29 L HN 0.563 nan 8.230 nan 0.000 0.447 30 G N -0.856 107.865 108.800 -0.132 0.000 2.160 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 30 G C -0.029 174.815 174.900 -0.093 0.000 1.022 30 G CA -0.251 44.790 45.100 -0.099 0.000 0.741 30 G HN 0.107 nan 8.290 nan 0.000 0.508 31 L N 0.115 121.281 121.223 -0.096 0.000 2.397 31 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 31 L C 0.798 177.592 176.870 -0.126 0.000 1.148 31 L CA -0.648 54.148 54.840 -0.074 0.000 0.825 31 L CB 0.945 42.977 42.059 -0.046 0.000 1.117 31 L HN 0.132 nan 8.230 nan 0.000 0.456 32 I N 2.507 122.973 120.570 -0.173 0.000 2.342 32 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 32 I C 0.624 176.681 176.117 -0.101 0.000 1.010 32 I CA -0.083 61.058 61.300 -0.265 0.000 1.308 32 I CB 0.607 38.273 38.000 -0.557 0.000 1.400 32 I HN 0.514 nan 8.210 nan 0.000 0.488 33 E N 6.154 126.311 120.200 -0.071 0.000 2.257 33 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 33 E C 0.142 176.756 176.600 0.023 0.000 1.049 33 E CA -0.129 56.267 56.400 -0.006 0.000 0.876 33 E CB 0.650 30.348 29.700 -0.004 0.000 1.035 33 E HN 0.523 nan 8.360 nan 0.000 0.419 34 M N 2.344 121.985 119.600 0.069 0.000 2.571 34 M HA 0.195 4.675 4.480 -0.000 0.000 0.259 34 M C 0.051 176.387 176.300 0.060 0.000 1.205 34 M CA 0.290 55.643 55.300 0.088 0.000 1.138 34 M CB -0.059 32.624 32.600 0.139 0.000 1.329 34 M HN 0.412 nan 8.290 nan 0.000 0.503 35 D N -0.196 120.245 120.400 0.068 0.000 2.665 35 D HA 0.472 5.112 4.640 -0.000 0.000 0.287 35 D C -1.257 175.129 176.300 0.145 0.000 1.266 35 D CA -0.362 53.646 54.000 0.015 0.000 0.830 35 D CB 1.937 42.588 40.800 -0.249 0.000 1.356 35 D HN -0.087 nan 8.370 nan 0.000 0.437 36 R N 1.123 121.689 120.500 0.110 0.000 2.549 36 R HA 0.265 4.605 4.340 -0.000 0.000 0.291 36 R C -1.304 175.071 176.300 0.125 0.000 1.164 36 R CA -0.779 55.404 56.100 0.137 0.000 0.973 36 R CB 1.442 31.772 30.300 0.051 0.000 1.210 36 R HN 0.356 nan 8.270 nan 0.000 0.422 37 D N 0.737 121.282 120.400 0.242 0.000 2.390 37 D HA -0.079 4.561 4.640 -0.000 0.000 0.236 37 D C 0.758 177.089 176.300 0.052 0.000 1.189 37 D CA 0.462 54.562 54.000 0.168 0.000 0.887 37 D CB 0.851 41.740 40.800 0.148 0.000 1.198 37 D HN 0.410 nan 8.370 nan 0.000 0.444 38 D N 0.063 120.480 120.400 0.028 0.000 2.378 38 D HA -0.089 4.551 4.640 -0.000 0.000 0.227 38 D C 0.504 176.806 176.300 0.002 0.000 1.012 38 D CA 0.635 54.641 54.000 0.009 0.000 0.905 38 D CB 0.121 40.923 40.800 0.003 0.000 0.895 38 D HN 0.468 nan 8.370 nan 0.000 0.532 39 Q N -1.846 117.954 119.800 0.000 0.000 2.158 39 Q HA 0.358 4.698 4.340 -0.000 0.000 0.306 39 Q C 0.852 176.834 176.000 -0.031 0.000 0.878 39 Q CA -0.047 55.748 55.803 -0.015 0.000 1.136 39 Q CB 0.241 28.970 28.738 -0.015 0.000 1.253 39 Q HN -0.012 nan 8.270 nan 0.000 0.441 40 G N 1.760 110.543 108.800 -0.028 0.000 2.225 40 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 40 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 40 G C -0.124 174.724 174.900 -0.086 0.000 1.024 40 G CA 0.373 45.445 45.100 -0.046 0.000 0.784 40 G HN 0.420 nan 8.290 nan 0.000 0.507 41 R N -0.456 119.978 120.500 -0.110 0.000 2.255 41 R HA 0.579 4.919 4.340 -0.000 0.000 0.326 41 R C -0.138 175.976 176.300 -0.310 0.000 0.986 41 R CA -0.464 55.490 56.100 -0.244 0.000 0.847 41 R CB 1.611 31.740 30.300 -0.285 0.000 1.111 41 R HN 0.230 nan 8.270 nan 0.000 0.452 42 V N 5.693 125.399 119.914 -0.347 0.000 2.483 42 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 42 V C -1.363 174.470 176.094 -0.435 0.000 1.035 42 V CA -0.543 61.607 62.300 -0.250 0.000 0.896 42 V CB 1.206 32.961 31.823 -0.113 0.000 0.986 42 V HN 0.642 nan 8.190 nan 0.000 0.447 43 Y N 6.404 126.582 120.300 -0.203 0.000 2.341 43 Y HA 0.762 5.312 4.550 -0.000 0.000 0.337 43 Y C -0.161 175.690 175.900 -0.081 0.000 1.014 43 Y CA -0.777 57.183 58.100 -0.233 0.000 1.111 43 Y CB 1.547 39.757 38.460 -0.416 0.000 1.194 43 Y HN 0.464 nan 8.280 nan 0.000 0.462 44 L N 3.621 124.906 121.223 0.104 0.000 2.350 44 L HA 0.685 5.025 4.340 -0.000 0.000 0.260 44 L C -0.648 176.324 176.870 0.170 0.000 1.015 44 L CA -1.027 53.870 54.840 0.095 0.000 0.821 44 L CB 2.387 44.451 42.059 0.008 0.000 1.370 44 L HN 0.684 nan 8.230 nan 0.000 0.416 45 K N 0.365 120.844 120.400 0.132 0.000 2.469 45 K HA 0.996 5.316 4.320 -0.000 0.000 0.268 45 K C -1.517 175.167 176.600 0.140 0.000 1.027 45 K CA -0.975 55.414 56.287 0.170 0.000 0.893 45 K CB 1.951 34.557 32.500 0.177 0.000 1.460 45 K HN 0.542 nan 8.250 nan 0.000 0.449 46 A N 0.850 123.781 122.820 0.185 0.000 2.306 46 A HA 0.327 4.647 4.320 -0.000 0.000 0.330 46 A C 0.604 178.309 177.584 0.202 0.000 1.146 46 A CA -0.898 51.249 52.037 0.184 0.000 0.827 46 A CB -0.046 19.078 19.000 0.206 0.000 1.178 46 A HN 1.027 nan 8.150 nan 0.000 0.490 47 W N 1.558 122.958 121.300 0.165 0.000 2.363 47 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 47 W C 1.132 177.804 176.519 0.255 0.000 1.212 47 W CA 2.156 59.676 57.345 0.292 0.000 1.260 47 W CB -1.371 28.333 29.460 0.407 0.000 1.131 47 W HN 0.733 nan 8.180 nan 0.000 0.530 48 T N -0.750 113.367 114.554 -0.728 0.000 3.035 48 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 48 T C 0.599 175.168 174.700 -0.218 0.000 1.109 48 T CA 0.444 62.116 62.100 -0.714 0.000 1.119 48 T CB -0.491 67.840 68.868 -0.895 0.000 0.900 48 T HN 0.193 nan 8.240 nan 0.000 0.503 49 E N 0.385 120.527 120.200 -0.096 0.000 2.384 49 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 49 E C 0.517 177.097 176.600 -0.034 0.000 1.012 49 E CA -0.319 56.066 56.400 -0.024 0.000 0.901 49 E CB 1.650 31.378 29.700 0.047 0.000 0.967 49 E HN -0.016 nan 8.360 nan 0.000 0.435 50 V N 2.716 122.568 119.914 -0.104 0.000 3.235 50 V HA -0.062 4.058 4.120 -0.000 0.000 0.259 50 V C -0.050 175.801 176.094 -0.405 0.000 1.133 50 V CA 1.095 63.215 62.300 -0.301 0.000 1.128 50 V CB 0.126 31.752 31.823 -0.329 0.000 0.757 50 V HN 0.582 nan 8.190 nan 0.000 0.469 51 D N -0.841 119.456 120.400 -0.171 0.000 2.332 51 D HA 0.201 4.841 4.640 -0.000 0.000 0.252 51 D C 0.982 177.258 176.300 -0.041 0.000 1.050 51 D CA -0.353 53.580 54.000 -0.112 0.000 0.970 51 D CB 1.361 42.133 40.800 -0.046 0.000 1.141 51 D HN -0.081 nan 8.370 nan 0.000 0.485 52 K N 0.122 120.516 120.400 -0.009 0.000 2.160 52 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 52 K C -0.161 176.586 176.600 0.245 0.000 1.047 52 K CA 1.267 57.624 56.287 0.117 0.000 0.930 52 K CB 0.003 32.612 32.500 0.181 0.000 0.720 52 K HN 0.463 nan 8.250 nan 0.000 0.450 53 F N -3.209 116.791 119.950 0.084 0.000 2.688 53 F HA 0.280 4.807 4.527 -0.000 0.000 0.308 53 F C 0.009 175.894 175.800 0.141 0.000 1.117 53 F CA -0.488 57.577 58.000 0.109 0.000 0.976 53 F CB 0.987 40.072 39.000 0.141 0.000 1.291 53 F HN -0.151 nan 8.300 nan 0.000 0.439 54 S N 1.363 117.234 115.700 0.285 0.000 2.619 54 S HA 0.442 4.912 4.470 -0.000 0.000 0.238 54 S C -0.535 174.136 174.600 0.118 0.000 1.068 54 S CA 0.075 58.414 58.200 0.232 0.000 0.926 54 S CB 0.530 63.906 63.200 0.292 0.000 0.864 54 S HN 0.731 nan 8.310 nan 0.000 0.493 55 L N 2.109 123.409 121.223 0.130 0.000 2.365 55 L HA 0.839 5.179 4.340 -0.000 0.000 0.273 55 L C -1.205 175.599 176.870 -0.110 0.000 1.000 55 L CA -0.903 53.893 54.840 -0.074 0.000 0.819 55 L CB 2.123 44.124 42.059 -0.096 0.000 1.284 55 L HN 0.122 nan 8.230 nan 0.000 0.418 56 V N 6.239 125.993 119.914 -0.266 0.000 2.525 56 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 56 V C -1.449 174.386 176.094 -0.432 0.000 1.034 56 V CA -0.477 61.556 62.300 -0.445 0.000 0.863 56 V CB 1.762 33.224 31.823 -0.602 0.000 0.999 56 V HN 0.696 nan 8.190 nan 0.000 0.423 57 L N 6.881 127.860 121.223 -0.408 0.000 2.343 57 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 57 L C 0.098 176.797 176.870 -0.284 0.000 1.056 57 L CA -0.032 54.615 54.840 -0.322 0.000 0.804 57 L CB 1.654 43.558 42.059 -0.259 0.000 1.203 57 L HN 0.921 nan 8.230 nan 0.000 0.440 58 R N 1.028 121.396 120.500 -0.221 0.000 2.535 58 R HA 0.453 4.793 4.340 -0.000 0.000 0.274 58 R C -1.113 175.112 176.300 -0.125 0.000 1.090 58 R CA -0.635 55.361 56.100 -0.174 0.000 0.930 58 R CB 1.161 31.353 30.300 -0.179 0.000 1.223 58 R HN 0.523 nan 8.270 nan 0.000 0.441 59 E N 1.891 122.033 120.200 -0.097 0.000 2.376 59 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 59 E C -0.639 175.919 176.600 -0.070 0.000 1.009 59 E CA 0.348 56.704 56.400 -0.074 0.000 0.902 59 E CB 1.385 31.051 29.700 -0.057 0.000 0.972 59 E HN 0.659 nan 8.360 nan 0.000 0.439 60 A N 2.657 125.438 122.820 -0.065 0.000 2.583 60 A HA 0.243 4.563 4.320 -0.000 0.000 0.289 60 A C 0.060 177.612 177.584 -0.052 0.000 1.151 60 A CA -0.676 51.325 52.037 -0.060 0.000 0.695 60 A CB 0.980 19.939 19.000 -0.069 0.000 1.290 60 A HN 0.657 nan 8.150 nan 0.000 0.419 61 D N -0.086 120.286 120.400 -0.047 0.000 2.144 61 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 61 D C 0.309 176.580 176.300 -0.047 0.000 0.978 61 D CA 1.638 55.612 54.000 -0.043 0.000 0.833 61 D CB -0.041 40.737 40.800 -0.037 0.000 0.961 61 D HN 0.587 nan 8.370 nan 0.000 0.470 62 E N -0.092 120.077 120.200 -0.052 0.000 2.320 62 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 62 E C -2.441 174.121 176.600 -0.065 0.000 0.923 62 E CA -2.041 54.325 56.400 -0.056 0.000 0.796 62 E CB 2.559 32.228 29.700 -0.053 0.000 1.262 62 E HN 0.019 nan 8.360 nan 0.000 0.428 63 P HA 0.569 nan 4.420 nan 0.000 0.301 63 P C -0.194 177.058 177.300 -0.079 0.000 1.309 63 P CA -0.205 62.850 63.100 -0.074 0.000 0.782 63 P CB 1.211 32.868 31.700 -0.071 0.000 1.282 64 G N -1.345 107.403 108.800 -0.086 0.000 2.316 64 G HA2 0.129 4.089 3.960 -0.000 0.000 0.349 64 G HA3 0.129 4.089 3.960 -0.000 0.000 0.349 64 G C -1.661 173.172 174.900 -0.112 0.000 1.274 64 G CA -0.476 44.571 45.100 -0.089 0.000 1.018 64 G HN 0.694 nan 8.290 nan 0.000 0.486 65 M N 0.833 120.370 119.600 -0.105 0.000 2.243 65 M HA 0.446 4.926 4.480 -0.000 0.000 0.324 65 M C 0.084 176.297 176.300 -0.144 0.000 1.031 65 M CA -0.866 54.345 55.300 -0.148 0.000 0.949 65 M CB 1.416 33.938 32.600 -0.130 0.000 1.615 65 M HN 0.579 nan 8.290 nan 0.000 0.430 66 D N 4.210 124.470 120.400 -0.234 0.000 2.110 66 D HA 0.135 4.775 4.640 -0.000 0.000 0.202 66 D C -0.230 176.050 176.300 -0.034 0.000 0.975 66 D CA 1.597 55.498 54.000 -0.167 0.000 0.839 66 D CB 0.196 40.870 40.800 -0.210 0.000 0.996 66 D HN 0.540 nan 8.370 nan 0.000 0.464 67 F N -1.674 118.208 119.950 -0.113 0.000 2.713 67 F HA 0.547 5.074 4.527 0.000 0.000 0.311 67 F C -1.134 174.591 175.800 -0.126 0.000 1.141 67 F CA -1.490 56.441 58.000 -0.115 0.000 0.939 67 F CB 1.560 40.522 39.000 -0.063 0.000 1.325 67 F HN -0.304 nan 8.300 nan 0.000 0.453 68 M N 2.111 121.756 119.600 0.076 0.000 2.259 68 M HA 0.752 5.232 4.480 -0.000 0.000 0.304 68 M C -1.008 175.283 176.300 -0.015 0.000 1.019 68 M CA -0.269 55.020 55.300 -0.017 0.000 0.922 68 M CB 1.906 34.510 32.600 0.006 0.000 1.600 68 M HN 1.063 nan 8.290 nan 0.000 0.433 69 G N 3.527 112.208 108.800 -0.197 0.000 2.400 69 G HA2 0.734 4.694 3.960 -0.000 0.000 0.333 69 G HA3 0.734 4.694 3.960 -0.000 0.000 0.333 69 G C -1.763 172.976 174.900 -0.268 0.000 1.143 69 G CA -0.386 44.585 45.100 -0.216 0.000 0.914 69 G HN 0.607 nan 8.290 nan 0.000 0.480 70 F N -0.168 119.885 119.950 0.170 0.000 2.551 70 F HA 0.516 5.043 4.527 -0.000 0.000 0.316 70 F C 0.409 176.053 175.800 -0.259 0.000 1.089 70 F CA -0.893 57.148 58.000 0.068 0.000 0.915 70 F CB 2.827 41.925 39.000 0.163 0.000 1.186 70 F HN 0.298 nan 8.300 nan 0.000 0.456 71 K N 2.748 123.040 120.400 -0.179 0.000 2.156 71 K HA 0.705 5.025 4.320 -0.000 0.000 0.271 71 K C -0.998 175.476 176.600 -0.211 0.000 0.995 71 K CA -0.644 55.315 56.287 -0.548 0.000 0.890 71 K CB 1.315 33.552 32.500 -0.440 0.000 1.073 71 K HN 0.576 nan 8.250 nan 0.000 0.454 72 V N 1.277 121.071 119.914 -0.201 0.000 2.834 72 V HA 0.264 4.384 4.120 -0.000 0.000 0.313 72 V C 1.270 177.325 176.094 -0.064 0.000 1.060 72 V CA -0.731 61.514 62.300 -0.091 0.000 0.989 72 V CB 1.463 33.255 31.823 -0.052 0.000 1.041 72 V HN 0.662 nan 8.190 nan 0.000 0.459 73 V N 1.904 121.794 119.914 -0.041 0.000 2.231 73 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 73 V C 0.885 176.978 176.094 -0.003 0.000 1.054 73 V CA 2.667 64.955 62.300 -0.020 0.000 1.015 73 V CB -1.174 30.637 31.823 -0.020 0.000 0.638 73 V HN 1.256 nan 8.190 nan 0.000 0.444 74 D N -3.003 117.397 120.400 -0.000 0.000 2.652 74 D HA 0.282 4.922 4.640 -0.000 0.000 0.285 74 D C 0.614 176.926 176.300 0.021 0.000 1.173 74 D CA -0.491 53.518 54.000 0.014 0.000 0.981 74 D CB 0.879 41.686 40.800 0.012 0.000 1.440 74 D HN -0.079 nan 8.370 nan 0.000 0.485 75 E N -0.222 119.996 120.200 0.031 0.000 2.118 75 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 75 E C 0.883 177.499 176.600 0.027 0.000 0.992 75 E CA 1.788 58.210 56.400 0.038 0.000 0.804 75 E CB -0.220 29.504 29.700 0.040 0.000 0.741 75 E HN 0.446 nan 8.360 nan 0.000 0.458 76 D N -0.267 120.144 120.400 0.017 0.000 2.117 76 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 76 D C 1.780 178.083 176.300 0.004 0.000 0.982 76 D CA 1.505 55.511 54.000 0.010 0.000 0.828 76 D CB -0.376 40.427 40.800 0.005 0.000 0.967 76 D HN 0.339 nan 8.370 nan 0.000 0.464 77 A N 0.868 123.687 122.820 -0.000 0.000 1.972 77 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 77 A C 2.152 179.734 177.584 -0.003 0.000 1.169 77 A CA 0.828 52.859 52.037 -0.010 0.000 0.635 77 A CB -0.543 18.446 19.000 -0.018 0.000 0.810 77 A HN 0.211 nan 8.150 nan 0.000 0.446 78 L N -0.565 120.666 121.223 0.013 0.000 2.141 78 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 78 L C 2.396 179.284 176.870 0.030 0.000 1.094 78 L CA 1.507 56.366 54.840 0.032 0.000 0.763 78 L CB -0.390 41.702 42.059 0.055 0.000 0.908 78 L HN 0.239 nan 8.230 nan 0.000 0.437 79 R N -0.859 119.654 120.500 0.022 0.000 2.057 79 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 79 R C 2.136 178.438 176.300 0.005 0.000 1.136 79 R CA 0.946 57.057 56.100 0.018 0.000 0.952 79 R CB -0.968 29.342 30.300 0.016 0.000 0.848 79 R HN 0.413 nan 8.270 nan 0.000 0.430 80 Q N 0.694 120.491 119.800 -0.005 0.000 2.135 80 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 80 Q C 2.118 178.098 176.000 -0.033 0.000 0.981 80 Q CA 1.078 56.871 55.803 -0.018 0.000 0.856 80 Q CB -0.266 28.458 28.738 -0.023 0.000 0.902 80 Q HN 0.119 nan 8.270 nan 0.000 0.425 81 L N 0.924 122.126 121.223 -0.036 0.000 2.056 81 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 81 L C 2.291 179.127 176.870 -0.057 0.000 1.078 81 L CA 1.705 56.507 54.840 -0.064 0.000 0.749 81 L CB -0.877 41.151 42.059 -0.051 0.000 0.901 81 L HN 0.307 nan 8.230 nan 0.000 0.433 82 E N -0.893 119.299 120.200 -0.013 0.000 2.058 82 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 82 E C 2.245 178.842 176.600 -0.004 0.000 0.997 82 E CA 1.024 57.429 56.400 0.008 0.000 0.801 82 E CB 0.134 29.855 29.700 0.034 0.000 0.746 82 E HN 0.292 nan 8.360 nan 0.000 0.450 83 R N 0.769 121.265 120.500 -0.007 0.000 2.081 83 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 83 R C 1.876 178.168 176.300 -0.012 0.000 1.131 83 R CA 1.380 57.478 56.100 -0.004 0.000 0.960 83 R CB -0.721 29.576 30.300 -0.005 0.000 0.856 83 R HN 0.327 nan 8.270 nan 0.000 0.436 84 D N 0.908 121.285 120.400 -0.037 0.000 2.144 84 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 84 D C 2.165 178.431 176.300 -0.057 0.000 0.978 84 D CA 0.757 54.725 54.000 -0.054 0.000 0.833 84 D CB -0.163 40.575 40.800 -0.103 0.000 0.961 84 D HN 0.145 nan 8.370 nan 0.000 0.470 85 L N -0.020 121.143 121.223 -0.100 0.000 2.027 85 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 85 L C 2.637 179.512 176.870 0.008 0.000 1.074 85 L CA 0.880 55.652 54.840 -0.114 0.000 0.745 85 L CB -0.288 41.657 42.059 -0.190 0.000 0.898 85 L HN 0.017 nan 8.230 nan 0.000 0.433 86 M N -0.761 118.846 119.600 0.011 0.000 2.086 86 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 86 M C 2.470 178.793 176.300 0.037 0.000 1.067 86 M CA 1.944 57.262 55.300 0.030 0.000 1.116 86 M CB -0.447 32.168 32.600 0.025 0.000 1.348 86 M HN 0.323 nan 8.290 nan 0.000 0.407 87 A N -0.990 121.853 122.820 0.039 0.000 1.969 87 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 87 A C 1.889 179.514 177.584 0.069 0.000 1.169 87 A CA 1.173 53.234 52.037 0.040 0.000 0.635 87 A CB -0.995 18.026 19.000 0.034 0.000 0.810 87 A HN 0.574 nan 8.150 nan 0.000 0.445 88 Y N 0.254 120.519 120.300 -0.060 0.000 2.574 88 Y HA 0.182 4.732 4.550 -0.000 0.000 0.294 88 Y C 1.583 177.453 175.900 -0.051 0.000 1.142 88 Y CA 0.748 58.808 58.100 -0.067 0.000 1.314 88 Y CB -0.236 38.163 38.460 -0.102 0.000 0.991 88 Y HN 0.504 nan 8.280 nan 0.000 0.555 89 G N -0.958 107.848 108.800 0.010 0.000 2.140 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.211 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.211 89 G C -0.298 174.606 174.900 0.007 0.000 1.013 89 G CA -0.124 44.955 45.100 -0.035 0.000 0.705 89 G HN 0.325 nan 8.290 nan 0.000 0.508 90 C N 1.204 120.539 119.300 0.058 0.000 2.350 90 C HA 0.790 5.250 4.460 -0.000 0.000 0.348 90 C C 1.245 176.279 174.990 0.074 0.000 1.260 90 C CA 0.122 59.184 59.018 0.073 0.000 1.966 90 C CB 0.691 28.470 27.740 0.066 0.000 2.380 90 C HN 1.225 nan 8.230 nan 0.000 0.535 91 A N 3.960 126.835 122.820 0.091 0.000 2.438 91 A HA 0.483 4.803 4.320 -0.000 0.000 0.280 91 A C -0.191 177.473 177.584 0.134 0.000 1.160 91 A CA 0.133 52.227 52.037 0.095 0.000 0.821 91 A CB -0.018 19.037 19.000 0.092 0.000 1.101 91 A HN 0.751 nan 8.150 nan 0.000 0.515 92 V N 3.361 123.345 119.914 0.116 0.000 2.459 92 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 92 V C 0.192 176.358 176.094 0.120 0.000 1.029 92 V CA -0.516 61.871 62.300 0.145 0.000 0.874 92 V CB 1.634 33.528 31.823 0.118 0.000 0.985 92 V HN 1.002 nan 8.190 nan 0.000 0.438 93 E N 4.157 124.438 120.200 0.134 0.000 2.166 93 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 93 E C -0.967 175.681 176.600 0.081 0.000 0.941 93 E CA -0.684 55.770 56.400 0.091 0.000 0.784 93 E CB 1.204 30.950 29.700 0.077 0.000 1.115 93 E HN 0.687 nan 8.360 nan 0.000 0.399 94 Q N 4.960 124.796 119.800 0.060 0.000 2.348 94 Q HA 0.322 4.662 4.340 -0.000 0.000 0.265 94 Q C -0.592 175.428 176.000 0.034 0.000 0.998 94 Q CA -0.959 54.878 55.803 0.056 0.000 0.831 94 Q CB 1.474 30.245 28.738 0.055 0.000 1.251 94 Q HN 0.443 nan 8.270 nan 0.000 0.456 95 L N 4.467 125.705 121.223 0.025 0.000 2.312 95 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 95 L C -1.809 175.075 176.870 0.024 0.000 1.070 95 L CA -1.918 52.925 54.840 0.005 0.000 0.805 95 L CB 0.363 42.404 42.059 -0.031 0.000 1.174 95 L HN 0.391 nan 8.230 nan 0.000 0.434 96 P HA 0.183 nan 4.420 nan 0.000 0.274 96 P C -0.639 176.680 177.300 0.032 0.000 1.246 96 P CA -0.543 62.574 63.100 0.029 0.000 0.795 96 P CB 0.992 32.705 31.700 0.022 0.000 1.006 97 A N 0.607 123.451 122.820 0.040 0.000 2.483 97 A HA 0.440 4.760 4.320 -0.000 0.000 0.238 97 A C 1.447 179.049 177.584 0.029 0.000 1.070 97 A CA 0.773 52.835 52.037 0.043 0.000 0.770 97 A CB -1.369 17.661 19.000 0.049 0.000 1.008 97 A HN 0.889 nan 8.150 nan 0.000 0.497 98 G N 1.288 110.103 108.800 0.026 0.000 2.241 98 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 98 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 98 G C 0.886 175.791 174.900 0.008 0.000 0.998 98 G CA 1.378 46.485 45.100 0.012 0.000 0.621 98 G HN 1.365 nan 8.290 nan 0.000 0.519 99 E N 0.464 120.672 120.200 0.013 0.000 2.110 99 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 99 E C 1.217 177.832 176.600 0.025 0.000 0.988 99 E CA 1.044 57.450 56.400 0.011 0.000 0.804 99 E CB -0.082 29.619 29.700 0.001 0.000 0.745 99 E HN 0.556 nan 8.360 nan 0.000 0.458 100 L N 2.065 123.308 121.223 0.034 0.000 2.296 100 L HA 0.320 4.660 4.340 -0.000 0.000 0.286 100 L C -0.628 176.237 176.870 -0.008 0.000 1.023 100 L CA -1.036 53.846 54.840 0.069 0.000 0.812 100 L CB 1.131 43.253 42.059 0.104 0.000 1.223 100 L HN 0.051 nan 8.230 nan 0.000 0.421 101 N N 1.510 120.119 118.700 -0.151 0.000 2.357 101 N HA -0.048 4.692 4.740 -0.000 0.000 0.257 101 N C 0.623 175.997 175.510 -0.227 0.000 1.250 101 N CA 0.653 53.518 53.050 -0.307 0.000 0.862 101 N CB 0.477 38.584 38.487 -0.633 0.000 1.066 101 N HN 0.616 nan 8.380 nan 0.000 0.468 102 S N -0.744 114.911 115.700 -0.075 0.000 3.476 102 S HA -0.203 4.266 4.470 -0.000 0.000 0.309 102 S C 0.035 174.704 174.600 0.115 0.000 1.222 102 S CA 0.723 58.943 58.200 0.034 0.000 0.922 102 S CB -1.577 61.654 63.200 0.052 0.000 1.023 102 S HN 0.749 nan 8.310 nan 0.000 0.591 103 C N 1.044 120.402 119.300 0.097 0.000 2.561 103 C HA 0.760 5.220 4.460 -0.000 0.000 0.319 103 C C 1.360 176.382 174.990 0.054 0.000 1.198 103 C CA 0.169 59.226 59.018 0.066 0.000 1.665 103 C CB 0.619 28.406 27.740 0.078 0.000 2.258 103 C HN 0.686 nan 8.230 nan 0.000 0.493 104 G N 3.042 111.887 108.800 0.075 0.000 2.525 104 G HA2 0.418 4.378 3.960 -0.000 0.000 0.276 104 G HA3 0.418 4.378 3.960 -0.000 0.000 0.276 104 G C -0.176 174.789 174.900 0.107 0.000 1.388 104 G CA -0.648 44.516 45.100 0.107 0.000 1.050 104 G HN 1.125 nan 8.290 nan 0.000 0.520 105 R N -1.118 119.452 120.500 0.116 0.000 2.694 105 R HA 0.498 4.838 4.340 -0.000 0.000 0.268 105 R C -0.518 175.874 176.300 0.153 0.000 1.061 105 R CA -0.052 56.112 56.100 0.107 0.000 1.133 105 R CB 0.547 30.902 30.300 0.091 0.000 1.020 105 R HN 0.404 nan 8.270 nan 0.000 0.475 106 R N 1.186 121.761 120.500 0.124 0.000 2.744 106 R HA 0.457 4.797 4.340 -0.000 0.000 0.279 106 R C -1.363 175.014 176.300 0.128 0.000 0.977 106 R CA -0.981 55.214 56.100 0.157 0.000 0.906 106 R CB 2.691 33.056 30.300 0.108 0.000 1.197 106 R HN 0.392 nan 8.270 nan 0.000 0.463 107 V N 2.619 122.636 119.914 0.172 0.000 2.349 107 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 107 V C -0.244 175.993 176.094 0.237 0.000 1.014 107 V CA -0.629 61.781 62.300 0.183 0.000 0.826 107 V CB 1.230 33.168 31.823 0.191 0.000 1.009 107 V HN 0.573 nan 8.190 nan 0.000 0.431 108 R N 4.624 125.229 120.500 0.175 0.000 2.668 108 R HA 0.824 5.163 4.340 -0.000 0.000 0.279 108 R C -1.409 175.051 176.300 0.266 0.000 0.976 108 R CA -0.401 55.773 56.100 0.123 0.000 0.978 108 R CB 1.799 32.096 30.300 -0.005 0.000 1.133 108 R HN 0.623 nan 8.270 nan 0.000 0.484 109 F N -0.585 119.480 119.950 0.192 0.000 2.678 109 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 109 F C -1.440 174.454 175.800 0.156 0.000 1.118 109 F CA -1.116 56.984 58.000 0.166 0.000 0.959 109 F CB 1.414 40.498 39.000 0.140 0.000 1.305 109 F HN 0.411 nan 8.300 nan 0.000 0.443 110 Q N 2.584 122.493 119.800 0.181 0.000 2.314 110 Q HA 0.754 5.094 4.340 -0.000 0.000 0.259 110 Q C -0.736 175.401 176.000 0.228 0.000 0.951 110 Q CA -0.810 54.910 55.803 -0.138 0.000 0.909 110 Q CB 1.801 30.270 28.738 -0.449 0.000 1.236 110 Q HN 1.095 nan 8.270 nan 0.000 0.444 111 A N 5.287 128.341 122.820 0.390 0.000 2.332 111 A HA 0.329 4.649 4.320 -0.000 0.000 0.258 111 A C -1.841 175.904 177.584 0.268 0.000 1.087 111 A CA -1.297 51.048 52.037 0.513 0.000 0.802 111 A CB -0.020 19.494 19.000 0.858 0.000 1.042 111 A HN 0.783 nan 8.150 nan 0.000 0.489 112 P HA -0.235 nan 4.420 nan 0.000 0.218 112 P C 1.569 178.920 177.300 0.085 0.000 1.154 112 P CA 2.334 65.500 63.100 0.110 0.000 0.872 112 P CB -0.031 31.720 31.700 0.085 0.000 0.790 113 S N -2.196 113.582 115.700 0.131 0.000 2.537 113 S HA 0.052 4.522 4.470 -0.000 0.000 0.240 113 S C 1.703 176.289 174.600 -0.024 0.000 0.981 113 S CA 0.958 59.242 58.200 0.140 0.000 0.948 113 S CB -1.365 62.051 63.200 0.359 0.000 0.759 113 S HN 0.359 nan 8.310 nan 0.000 0.531 114 G N 0.136 108.908 108.800 -0.047 0.000 2.179 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 114 G C -0.174 174.530 174.900 -0.326 0.000 0.990 114 G CA 0.014 44.989 45.100 -0.208 0.000 0.646 114 G HN 0.731 nan 8.290 nan 0.000 0.517 115 H N 0.340 119.398 119.070 -0.020 0.000 2.496 115 H HA 0.694 5.250 4.556 -0.000 0.000 0.342 115 H C 0.138 175.158 175.328 -0.513 0.000 1.170 115 H CA -0.514 55.408 56.048 -0.209 0.000 1.274 115 H CB 0.700 30.321 29.762 -0.235 0.000 1.538 115 H HN 0.336 nan 8.280 nan 0.000 0.542 116 H N 2.190 121.049 119.070 -0.352 0.000 2.519 116 H HA 0.198 4.754 4.556 -0.000 0.000 0.316 116 H C -0.801 174.149 175.328 -0.631 0.000 1.065 116 H CA -0.192 55.645 56.048 -0.353 0.000 1.264 116 H CB 0.513 30.206 29.762 -0.114 0.000 1.413 116 H HN 0.376 nan 8.280 nan 0.000 0.465 117 F N 1.305 121.099 119.950 -0.259 0.000 2.556 117 F HA 0.313 4.839 4.527 -0.000 0.000 0.327 117 F C 0.169 175.600 175.800 -0.616 0.000 1.059 117 F CA -0.904 56.894 58.000 -0.337 0.000 0.953 117 F CB 1.977 40.871 39.000 -0.175 0.000 1.227 117 F HN 0.515 nan 8.300 nan 0.000 0.478 118 E N 1.430 121.650 120.200 0.035 0.000 2.352 118 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 118 E C -2.106 174.698 176.600 0.341 0.000 0.930 118 E CA -1.039 55.435 56.400 0.124 0.000 0.765 118 E CB 1.925 31.653 29.700 0.048 0.000 1.219 118 E HN 0.207 nan 8.360 nan 0.000 0.434 119 L N 2.203 123.651 121.223 0.375 0.000 2.344 119 L HA 0.600 4.940 4.340 -0.000 0.000 0.272 119 L C -0.437 176.629 176.870 0.327 0.000 1.035 119 L CA -0.957 54.071 54.840 0.313 0.000 0.807 119 L CB 0.077 42.288 42.059 0.254 0.000 1.237 119 L HN 0.786 nan 8.230 nan 0.000 0.442 120 Y N -1.613 118.792 120.300 0.175 0.000 2.519 120 Y HA 0.687 5.237 4.550 -0.000 0.000 0.336 120 Y C 0.137 176.114 175.900 0.128 0.000 1.089 120 Y CA -0.966 57.224 58.100 0.150 0.000 1.025 120 Y CB 1.146 39.717 38.460 0.185 0.000 1.318 120 Y HN 0.509 nan 8.280 nan 0.000 0.452 121 A N 1.910 124.844 122.820 0.191 0.000 1.975 121 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 121 A C -0.044 177.639 177.584 0.164 0.000 1.170 121 A CA 1.794 53.892 52.037 0.101 0.000 0.656 121 A CB -0.604 18.452 19.000 0.094 0.000 0.821 121 A HN 0.904 nan 8.150 nan 0.000 0.449 122 D N -3.092 117.499 120.400 0.317 0.000 2.596 122 D HA 0.608 5.248 4.640 -0.000 0.000 0.262 122 D C -0.673 175.818 176.300 0.318 0.000 1.210 122 D CA -0.663 53.512 54.000 0.292 0.000 0.873 122 D CB 1.113 42.016 40.800 0.173 0.000 1.408 122 D HN 0.092 nan 8.370 nan 0.000 0.441 123 K N -0.373 120.160 120.400 0.220 0.000 2.568 123 K HA 0.241 4.561 4.320 -0.000 0.000 0.273 123 K C -1.321 175.346 176.600 0.112 0.000 0.951 123 K CA -0.739 55.609 56.287 0.101 0.000 0.854 123 K CB 2.135 34.629 32.500 -0.011 0.000 1.424 123 K HN 0.578 nan 8.250 nan 0.000 0.427 124 E N 2.834 123.089 120.200 0.091 0.000 2.606 124 E HA -0.144 4.206 4.350 -0.000 0.000 0.248 124 E C -1.307 175.382 176.600 0.148 0.000 1.005 124 E CA 0.134 56.607 56.400 0.121 0.000 0.946 124 E CB 0.263 30.024 29.700 0.102 0.000 0.928 124 E HN 0.385 nan 8.360 nan 0.000 0.494 125 Y N 4.330 124.667 120.300 0.061 0.000 2.335 125 Y HA 0.077 4.627 4.550 -0.000 0.000 0.331 125 Y C 1.038 176.983 175.900 0.074 0.000 1.094 125 Y CA 0.701 58.840 58.100 0.066 0.000 1.253 125 Y CB 1.109 39.604 38.460 0.059 0.000 1.203 125 Y HN 0.592 nan 8.280 nan 0.000 0.508 126 T N 1.391 115.862 114.554 -0.139 0.000 2.958 126 T HA 0.517 4.867 4.350 -0.000 0.000 0.256 126 T C 0.802 175.470 174.700 -0.055 0.000 0.983 126 T CA 0.166 62.267 62.100 0.001 0.000 0.924 126 T CB -0.327 68.568 68.868 0.046 0.000 1.136 126 T HN 1.323 nan 8.240 nan 0.000 0.506 127 G N 1.951 110.502 108.800 -0.415 0.000 2.795 127 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.664 127 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.664 127 G C -0.924 173.962 174.900 -0.023 0.000 1.381 127 G CA -0.860 44.145 45.100 -0.158 0.000 0.853 127 G HN 0.611 nan 8.290 nan 0.000 0.545 128 K N -0.857 119.589 120.400 0.076 0.000 2.382 128 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 128 K C 0.239 177.005 176.600 0.276 0.000 1.009 128 K CA -0.032 56.377 56.287 0.204 0.000 0.970 128 K CB 0.716 33.377 32.500 0.268 0.000 0.934 128 K HN 0.532 nan 8.250 nan 0.000 0.479 129 W N 1.885 123.351 121.300 0.278 0.000 2.253 129 W HA 0.179 4.839 4.660 -0.000 0.000 0.322 129 W C 0.975 177.623 176.519 0.215 0.000 1.342 129 W CA 1.213 58.702 57.345 0.240 0.000 1.218 129 W CB 0.320 29.939 29.460 0.266 0.000 1.205 129 W HN 0.891 nan 8.180 nan 0.000 0.551 130 G N 4.028 112.190 108.800 -1.063 0.000 2.179 130 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 130 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 130 G C -0.932 173.728 174.900 -0.401 0.000 1.010 130 G CA 0.192 44.693 45.100 -0.999 0.000 0.736 130 G HN 0.523 nan 8.290 nan 0.000 0.513 131 L N -0.367 120.745 121.223 -0.186 0.000 2.388 131 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 131 L C -0.020 176.829 176.870 -0.034 0.000 0.998 131 L CA -1.454 53.348 54.840 -0.063 0.000 0.817 131 L CB 1.751 43.857 42.059 0.079 0.000 1.338 131 L HN 0.090 nan 8.230 nan 0.000 0.414 132 N N 0.541 119.223 118.700 -0.029 0.000 2.467 132 N HA 0.119 4.859 4.740 -0.000 0.000 0.262 132 N C 0.242 175.769 175.510 0.028 0.000 1.234 132 N CA -0.104 52.940 53.050 -0.009 0.000 0.952 132 N CB 0.822 39.297 38.487 -0.020 0.000 1.158 132 N HN 0.613 nan 8.380 nan 0.000 0.463 133 D N -1.267 119.156 120.400 0.038 0.000 2.249 133 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 133 D C 0.053 176.379 176.300 0.043 0.000 0.962 133 D CA 0.537 54.572 54.000 0.060 0.000 0.860 133 D CB 0.175 41.016 40.800 0.068 0.000 0.955 133 D HN 0.112 nan 8.370 nan 0.000 0.505 134 V N 1.125 121.054 119.914 0.025 0.000 2.513 134 V HA 0.229 4.349 4.120 -0.000 0.000 0.299 134 V C -0.312 175.787 176.094 0.008 0.000 1.035 134 V CA -1.183 61.127 62.300 0.017 0.000 0.889 134 V CB 1.280 33.109 31.823 0.010 0.000 0.988 134 V HN 0.151 nan 8.190 nan 0.000 0.440 135 N N 2.009 120.714 118.700 0.008 0.000 2.688 135 N HA -0.122 4.618 4.740 -0.000 0.000 0.258 135 N C -2.028 173.477 175.510 -0.007 0.000 1.016 135 N CA 0.493 53.543 53.050 -0.001 0.000 0.747 135 N CB -1.162 37.319 38.487 -0.010 0.000 0.895 135 N HN 0.630 nan 8.380 nan 0.000 0.543 136 P HA 0.142 nan 4.420 nan 0.000 0.275 136 P C 0.384 177.676 177.300 -0.015 0.000 1.228 136 P CA 0.127 63.232 63.100 0.007 0.000 0.786 136 P CB 1.072 32.802 31.700 0.049 0.000 0.927 137 E N 1.120 121.286 120.200 -0.056 0.000 2.369 137 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 137 E C 1.371 177.919 176.600 -0.086 0.000 1.172 137 E CA -0.398 55.925 56.400 -0.129 0.000 0.932 137 E CB 0.524 30.081 29.700 -0.238 0.000 1.040 137 E HN 0.481 nan 8.360 nan 0.000 0.454 138 A N 1.595 124.314 122.820 -0.169 0.000 2.015 138 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 138 A C 0.217 177.924 177.584 0.206 0.000 1.163 138 A CA 1.095 53.141 52.037 0.015 0.000 0.646 138 A CB -0.221 18.803 19.000 0.039 0.000 0.806 138 A HN 0.549 nan 8.150 nan 0.000 0.448 139 W N -2.977 118.303 121.300 -0.033 0.000 3.298 139 W HA 0.459 5.119 4.660 -0.000 0.000 0.302 139 W C -3.408 172.910 176.519 -0.335 0.000 1.255 139 W CA -2.291 54.890 57.345 -0.273 0.000 1.196 139 W CB -0.132 29.157 29.460 -0.285 0.000 1.364 139 W HN -0.145 nan 8.180 nan 0.000 0.566 140 P HA 0.184 nan 4.420 nan 0.000 0.271 140 P C 0.707 178.022 177.300 0.025 0.000 1.218 140 P CA -0.009 62.968 63.100 -0.204 0.000 0.780 140 P CB 1.500 33.033 31.700 -0.278 0.000 0.901 141 R N 0.957 121.451 120.500 -0.010 0.000 2.236 141 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 141 R C -0.008 176.378 176.300 0.143 0.000 1.036 141 R CA 0.920 57.082 56.100 0.103 0.000 1.001 141 R CB 0.200 30.502 30.300 0.003 0.000 0.896 141 R HN 0.566 nan 8.270 nan 0.000 0.464 142 D N 1.061 121.566 120.400 0.175 0.000 2.795 142 D HA 0.188 4.828 4.640 -0.000 0.000 0.335 142 D C -0.458 175.970 176.300 0.213 0.000 1.262 142 D CA -0.078 54.035 54.000 0.188 0.000 0.885 142 D CB 0.678 41.594 40.800 0.194 0.000 1.047 142 D HN -0.012 nan 8.370 nan 0.000 0.500 143 L N 0.940 122.239 121.223 0.127 0.000 2.349 143 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 143 L C 0.940 177.795 176.870 -0.024 0.000 1.115 143 L CA -0.173 54.682 54.840 0.025 0.000 0.820 143 L CB 1.160 43.190 42.059 -0.048 0.000 1.135 143 L HN -0.231 nan 8.230 nan 0.000 0.445 144 K N 1.610 121.974 120.400 -0.060 0.000 2.087 144 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 144 K C 0.672 177.223 176.600 -0.082 0.000 0.988 144 K CA 0.150 56.397 56.287 -0.068 0.000 0.915 144 K CB 1.528 33.980 32.500 -0.079 0.000 1.043 144 K HN 0.783 nan 8.250 nan 0.000 0.457 145 G N 1.760 110.504 108.800 -0.093 0.000 2.622 145 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.307 145 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.307 145 G C 0.781 175.613 174.900 -0.114 0.000 1.226 145 G CA 0.822 45.851 45.100 -0.118 0.000 0.997 145 G HN 0.645 nan 8.290 nan 0.000 0.551 146 M N 1.521 121.050 119.600 -0.119 0.000 2.514 146 M HA 0.465 4.945 4.480 -0.000 0.000 0.258 146 M C 1.643 177.922 176.300 -0.034 0.000 1.119 146 M CA 1.243 56.486 55.300 -0.095 0.000 1.111 146 M CB 0.105 32.643 32.600 -0.104 0.000 1.390 146 M HN 2.111 nan 8.290 nan 0.000 0.475 147 A N 1.783 124.593 122.820 -0.016 0.000 2.416 147 A HA -0.020 4.300 4.320 -0.000 0.000 0.293 147 A C 0.483 178.181 177.584 0.190 0.000 1.452 147 A CA 0.254 52.341 52.037 0.083 0.000 0.738 147 A CB -2.059 16.972 19.000 0.052 0.000 1.123 147 A HN 0.686 nan 8.150 nan 0.000 0.389 148 A N 0.535 123.436 122.820 0.135 0.000 2.531 148 A HA 0.455 4.775 4.320 -0.000 0.000 0.236 148 A C 1.534 179.255 177.584 0.228 0.000 1.062 148 A CA 0.395 52.539 52.037 0.179 0.000 0.760 148 A CB 0.279 19.381 19.000 0.171 0.000 0.995 148 A HN 1.549 nan 8.150 nan 0.000 0.501 149 V N 2.757 122.774 119.914 0.172 0.000 2.283 149 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 149 V C 1.144 177.236 176.094 -0.004 0.000 1.039 149 V CA 2.381 64.678 62.300 -0.004 0.000 1.016 149 V CB -0.887 30.991 31.823 0.092 0.000 0.650 149 V HN 1.090 nan 8.190 nan 0.000 0.449 150 R N -1.555 119.063 120.500 0.196 0.000 2.687 150 R HA 0.278 4.618 4.340 -0.000 0.000 0.265 150 R C -1.105 175.397 176.300 0.337 0.000 1.048 150 R CA -0.822 55.411 56.100 0.222 0.000 0.884 150 R CB 0.497 30.829 30.300 0.054 0.000 1.258 150 R HN -0.023 nan 8.270 nan 0.000 0.469 151 F N 2.518 122.567 119.950 0.164 0.000 2.541 151 F HA 0.179 4.706 4.527 -0.000 0.000 0.378 151 F C 0.218 175.970 175.800 -0.079 0.000 1.068 151 F CA 0.018 57.907 58.000 -0.186 0.000 1.199 151 F CB 1.069 39.991 39.000 -0.130 0.000 1.091 151 F HN 0.847 nan 8.300 nan 0.000 0.555 152 D N 2.984 123.102 120.400 -0.470 0.000 2.566 152 D HA 0.058 4.698 4.640 -0.000 0.000 0.253 152 D C 0.022 176.075 176.300 -0.412 0.000 0.992 152 D CA 1.203 55.037 54.000 -0.277 0.000 0.940 152 D CB 0.255 41.243 40.800 0.314 0.000 1.095 152 D HN 0.737 nan 8.370 nan 0.000 0.480 153 H N -2.107 116.660 119.070 -0.505 0.000 2.863 153 H HA 0.698 5.254 4.556 -0.000 0.000 0.274 153 H C -1.760 173.529 175.328 -0.064 0.000 1.457 153 H CA -0.929 54.920 56.048 -0.330 0.000 1.151 153 H CB 0.622 30.222 29.762 -0.271 0.000 1.844 153 H HN 0.015 nan 8.280 nan 0.000 0.562 154 A N 0.953 123.817 122.820 0.073 0.000 2.549 154 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 154 A C -1.658 175.858 177.584 -0.114 0.000 1.061 154 A CA -0.815 51.210 52.037 -0.019 0.000 0.690 154 A CB 2.076 21.088 19.000 0.020 0.000 1.287 154 A HN 0.583 nan 8.150 nan 0.000 0.402 155 L N 2.381 123.357 121.223 -0.411 0.000 2.280 155 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 155 L C -1.109 175.524 176.870 -0.395 0.000 1.023 155 L CA -0.596 53.947 54.840 -0.495 0.000 0.819 155 L CB 1.155 42.748 42.059 -0.776 0.000 1.212 155 L HN 0.898 nan 8.230 nan 0.000 0.420 156 M N 4.617 123.921 119.600 -0.493 0.000 2.209 156 M HA 0.313 4.793 4.480 -0.000 0.000 0.355 156 M C -1.120 175.134 176.300 -0.075 0.000 1.171 156 M CA -0.069 54.944 55.300 -0.477 0.000 1.069 156 M CB 1.209 33.133 32.600 -1.127 0.000 1.622 156 M HN 0.206 nan 8.290 nan 0.000 0.459 157 Y N 1.959 122.210 120.300 -0.083 0.000 2.367 157 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 157 Y C 0.654 176.692 175.900 0.230 0.000 0.979 157 Y CA -0.432 57.668 58.100 -0.000 0.000 1.161 157 Y CB 0.910 39.242 38.460 -0.214 0.000 1.155 157 Y HN 0.728 nan 8.280 nan 0.000 0.503 158 G N 2.124 111.084 108.800 0.268 0.000 2.798 158 G HA2 0.200 4.160 3.960 -0.000 0.000 0.286 158 G HA3 0.200 4.160 3.960 -0.000 0.000 0.286 158 G C -0.329 174.547 174.900 -0.039 0.000 1.389 158 G CA -0.517 44.734 45.100 0.252 0.000 0.894 158 G HN 0.399 nan 8.290 nan 0.000 0.488 159 D N -0.877 119.495 120.400 -0.046 0.000 2.338 159 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 159 D C 0.429 176.746 176.300 0.029 0.000 0.967 159 D CA 0.689 54.620 54.000 -0.115 0.000 0.896 159 D CB 0.511 41.283 40.800 -0.046 0.000 1.028 159 D HN 0.425 nan 8.370 nan 0.000 0.493 160 E N 0.902 121.127 120.200 0.041 0.000 2.400 160 E HA 0.200 4.550 4.350 -0.000 0.000 0.232 160 E C 1.034 177.634 176.600 0.000 0.000 0.988 160 E CA -0.210 56.218 56.400 0.047 0.000 0.823 160 E CB 1.035 30.759 29.700 0.040 0.000 1.246 160 E HN 0.219 nan 8.360 nan 0.000 0.441 161 L N 2.163 123.402 121.223 0.026 0.000 2.093 161 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 161 L C -0.836 176.012 176.870 -0.036 0.000 1.085 161 L CA 1.066 55.870 54.840 -0.060 0.000 0.755 161 L CB -1.236 40.806 42.059 -0.028 0.000 0.904 161 L HN 0.293 nan 8.230 nan 0.000 0.435 162 P HA -0.148 nan 4.420 nan 0.000 0.215 162 P C 1.584 178.947 177.300 0.104 0.000 1.157 162 P CA 1.745 64.892 63.100 0.079 0.000 0.863 162 P CB 0.034 31.765 31.700 0.052 0.000 0.787 163 A N -0.961 121.894 122.820 0.060 0.000 1.877 163 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 163 A C 2.281 179.898 177.584 0.055 0.000 1.186 163 A CA 2.496 54.572 52.037 0.066 0.000 0.620 163 A CB -1.958 17.075 19.000 0.056 0.000 0.822 163 A HN 0.142 nan 8.150 nan 0.000 0.443 164 T N -1.551 112.993 114.554 -0.016 0.000 2.788 164 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 164 T C 1.780 176.424 174.700 -0.093 0.000 1.044 164 T CA 1.688 63.716 62.100 -0.121 0.000 1.139 164 T CB -0.406 68.173 68.868 -0.482 0.000 0.867 164 T HN 0.566 nan 8.240 nan 0.000 0.454 165 Y N 2.461 122.648 120.300 -0.188 0.000 2.145 165 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 165 Y C 2.072 177.953 175.900 -0.031 0.000 1.145 165 Y CA 1.290 59.315 58.100 -0.124 0.000 1.148 165 Y CB -0.585 37.821 38.460 -0.092 0.000 0.981 165 Y HN 0.143 nan 8.280 nan 0.000 0.507 166 D N 0.181 120.495 120.400 -0.144 0.000 2.117 166 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 166 D C 2.450 178.620 176.300 -0.217 0.000 0.987 166 D CA 1.161 55.043 54.000 -0.198 0.000 0.829 166 D CB -0.482 40.331 40.800 0.022 0.000 0.961 166 D HN 0.353 nan 8.370 nan 0.000 0.460 167 L N -0.075 121.071 121.223 -0.127 0.000 2.017 167 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 167 L C 2.099 178.741 176.870 -0.379 0.000 1.073 167 L CA 1.528 56.206 54.840 -0.270 0.000 0.745 167 L CB -0.600 41.413 42.059 -0.077 0.000 0.894 167 L HN -0.052 nan 8.230 nan 0.000 0.432 168 F N 0.104 119.827 119.950 -0.378 0.000 2.325 168 F HA -0.138 4.389 4.527 0.000 0.000 0.299 168 F C 2.644 178.287 175.800 -0.262 0.000 1.090 168 F CA 1.541 59.289 58.000 -0.419 0.000 1.392 168 F CB -0.512 38.136 39.000 -0.587 0.000 1.053 168 F HN 0.283 nan 8.300 nan 0.000 0.521 169 T N -2.696 111.741 114.554 -0.194 0.000 2.990 169 T HA -0.002 4.348 4.350 -0.000 0.000 0.237 169 T C 1.944 176.535 174.700 -0.181 0.000 1.009 169 T CA 0.447 62.446 62.100 -0.168 0.000 1.195 169 T CB -0.436 68.211 68.868 -0.369 0.000 0.885 169 T HN 0.035 nan 8.240 nan 0.000 0.424 170 K N 0.862 121.110 120.400 -0.253 0.000 2.063 170 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 170 K C 2.329 178.763 176.600 -0.276 0.000 1.048 170 K CA 1.567 57.720 56.287 -0.223 0.000 0.928 170 K CB -0.424 31.955 32.500 -0.201 0.000 0.713 170 K HN 0.234 nan 8.250 nan 0.000 0.442 171 V N 0.757 120.422 119.914 -0.415 0.000 2.575 171 V HA -0.050 4.070 4.120 -0.000 0.000 0.242 171 V C 1.866 177.760 176.094 -0.334 0.000 1.045 171 V CA 1.016 63.045 62.300 -0.451 0.000 1.065 171 V CB -0.173 31.212 31.823 -0.729 0.000 0.717 171 V HN 0.218 nan 8.190 nan 0.000 0.467 172 L N 0.565 121.592 121.223 -0.327 0.000 2.567 172 L HA 0.352 4.692 4.340 -0.000 0.000 0.225 172 L C 1.672 178.528 176.870 -0.024 0.000 1.119 172 L CA 0.888 55.608 54.840 -0.200 0.000 0.871 172 L CB -0.300 41.559 42.059 -0.332 0.000 1.036 172 L HN 0.579 nan 8.230 nan 0.000 0.459 173 G N 0.019 108.808 108.800 -0.019 0.000 2.137 173 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 173 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 173 G C 0.044 174.976 174.900 0.054 0.000 1.002 173 G CA -0.262 44.834 45.100 -0.006 0.000 0.702 173 G HN 0.127 nan 8.290 nan 0.000 0.515 174 F N -0.170 119.747 119.950 -0.054 0.000 2.362 174 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 174 F C 0.700 176.574 175.800 0.123 0.000 1.161 174 F CA -0.250 57.757 58.000 0.011 0.000 1.085 174 F CB 0.805 39.813 39.000 0.012 0.000 1.311 174 F HN 0.343 nan 8.300 nan 0.000 0.524 175 Y N -0.159 120.275 120.300 0.224 0.000 2.519 175 Y HA 0.596 5.146 4.550 -0.000 0.000 0.336 175 Y C -1.689 174.343 175.900 0.221 0.000 1.089 175 Y CA -2.420 55.783 58.100 0.171 0.000 1.025 175 Y CB 0.216 38.730 38.460 0.090 0.000 1.318 175 Y HN 0.460 nan 8.280 nan 0.000 0.452 176 L N 1.744 123.129 121.223 0.269 0.000 2.319 176 L HA 0.850 5.190 4.340 -0.000 0.000 0.280 176 L C 0.701 177.651 176.870 0.133 0.000 1.099 176 L CA 0.322 55.252 54.840 0.151 0.000 0.828 176 L CB 0.650 42.821 42.059 0.186 0.000 1.150 176 L HN 0.923 nan 8.230 nan 0.000 0.442 177 A N 2.416 125.244 122.820 0.014 0.000 1.984 177 A HA 0.248 4.568 4.320 -0.000 0.000 0.214 177 A C 0.764 178.414 177.584 0.109 0.000 1.173 177 A CA 0.650 52.736 52.037 0.083 0.000 0.673 177 A CB -0.186 18.810 19.000 -0.008 0.000 0.830 177 A HN 0.866 nan 8.150 nan 0.000 0.453 178 E N -1.520 118.750 120.200 0.115 0.000 2.456 178 E HA 0.534 4.884 4.350 -0.000 0.000 0.276 178 E C -1.230 175.481 176.600 0.185 0.000 0.981 178 E CA -0.844 55.617 56.400 0.102 0.000 0.814 178 E CB 1.430 31.095 29.700 -0.057 0.000 1.382 178 E HN 0.468 nan 8.360 nan 0.000 0.459 179 Q N -1.096 118.808 119.800 0.172 0.000 2.776 179 Q HA 0.525 4.865 4.340 -0.000 0.000 0.289 179 Q C -1.797 174.301 176.000 0.164 0.000 0.912 179 Q CA -0.976 54.929 55.803 0.170 0.000 0.789 179 Q CB 1.724 30.491 28.738 0.049 0.000 1.498 179 Q HN 0.395 nan 8.270 nan 0.000 0.408 180 V N 0.420 120.414 119.914 0.132 0.000 2.531 180 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 180 V C -1.782 174.348 176.094 0.059 0.000 1.034 180 V CA -0.640 61.737 62.300 0.128 0.000 0.865 180 V CB 1.557 33.459 31.823 0.132 0.000 0.995 180 V HN 0.682 nan 8.190 nan 0.000 0.424 181 L N 5.846 127.098 121.223 0.049 0.000 2.325 181 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 181 L C 0.290 177.171 176.870 0.017 0.000 1.023 181 L CA 0.029 54.877 54.840 0.013 0.000 0.811 181 L CB 1.497 43.556 42.059 0.001 0.000 1.249 181 L HN 1.042 nan 8.230 nan 0.000 0.431 182 D N 1.024 121.423 120.400 -0.001 0.000 2.507 182 D HA 0.092 4.732 4.640 -0.000 0.000 0.280 182 D C 0.685 176.985 176.300 -0.001 0.000 1.219 182 D CA -0.220 53.780 54.000 0.001 0.000 1.085 182 D CB 0.648 41.439 40.800 -0.014 0.000 1.134 182 D HN 0.356 nan 8.370 nan 0.000 0.583 183 E N -0.343 119.856 120.200 -0.001 0.000 2.065 183 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 183 E C 1.049 177.645 176.600 -0.008 0.000 1.016 183 E CA 1.667 58.065 56.400 -0.002 0.000 0.818 183 E CB -0.460 29.240 29.700 -0.001 0.000 0.749 183 E HN 0.582 nan 8.360 nan 0.000 0.453 184 N N -0.101 118.590 118.700 -0.014 0.000 2.389 184 N HA 0.112 4.852 4.740 -0.000 0.000 0.237 184 N C 0.450 175.948 175.510 -0.019 0.000 1.148 184 N CA 0.657 53.697 53.050 -0.016 0.000 0.854 184 N CB 0.693 39.169 38.487 -0.019 0.000 1.115 184 N HN 0.228 nan 8.380 nan 0.000 0.492 185 G N 0.558 109.347 108.800 -0.018 0.000 2.225 185 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 185 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 185 G C -0.122 174.760 174.900 -0.030 0.000 1.024 185 G CA 0.482 45.570 45.100 -0.021 0.000 0.784 185 G HN 0.412 nan 8.290 nan 0.000 0.507 186 T N 0.208 114.741 114.554 -0.036 0.000 2.771 186 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 186 T C 0.771 175.437 174.700 -0.057 0.000 0.954 186 T CA -0.532 61.538 62.100 -0.051 0.000 1.045 186 T CB 1.111 69.942 68.868 -0.061 0.000 0.917 186 T HN 0.483 nan 8.240 nan 0.000 0.484 187 R N 3.652 124.107 120.500 -0.074 0.000 2.457 187 R HA 0.122 4.462 4.340 -0.000 0.000 0.335 187 R C 0.339 176.595 176.300 -0.073 0.000 1.003 187 R CA 0.010 56.058 56.100 -0.086 0.000 1.003 187 R CB -0.131 30.075 30.300 -0.156 0.000 0.950 187 R HN 0.475 nan 8.270 nan 0.000 0.428 188 V N 3.624 123.512 119.914 -0.044 0.000 3.590 188 V HA 0.224 4.344 4.120 -0.000 0.000 0.265 188 V C 0.397 176.475 176.094 -0.025 0.000 1.239 188 V CA 1.050 63.332 62.300 -0.030 0.000 1.117 188 V CB 0.289 32.103 31.823 -0.014 0.000 0.818 188 V HN 0.845 nan 8.190 nan 0.000 0.451 189 A N 0.805 123.608 122.820 -0.030 0.000 2.566 189 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 189 A C -1.175 176.370 177.584 -0.065 0.000 1.059 189 A CA -0.652 51.345 52.037 -0.067 0.000 0.691 189 A CB 1.435 20.454 19.000 0.032 0.000 1.282 189 A HN 0.283 nan 8.150 nan 0.000 0.401 190 Q N 0.993 120.670 119.800 -0.205 0.000 2.304 190 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 190 Q C -1.930 173.872 176.000 -0.330 0.000 1.035 190 Q CA -0.537 55.182 55.803 -0.140 0.000 0.781 190 Q CB 1.884 30.546 28.738 -0.127 0.000 1.261 190 Q HN 0.454 nan 8.270 nan 0.000 0.444 191 F N 2.751 122.657 119.950 -0.074 0.000 2.325 191 F HA 0.393 4.920 4.527 -0.000 0.000 0.369 191 F C -0.524 175.262 175.800 -0.024 0.000 1.095 191 F CA -0.679 57.264 58.000 -0.095 0.000 1.082 191 F CB 1.051 39.929 39.000 -0.203 0.000 1.289 191 F HN 0.412 nan 8.300 nan 0.000 0.462 192 L N 2.807 124.087 121.223 0.096 0.000 2.276 192 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 192 L C 0.433 177.390 176.870 0.144 0.000 1.061 192 L CA -0.282 54.636 54.840 0.131 0.000 0.807 192 L CB 1.303 43.440 42.059 0.130 0.000 1.177 192 L HN 0.508 nan 8.230 nan 0.000 0.429 193 S N 1.791 117.381 115.700 -0.183 0.000 2.593 193 S HA 0.499 4.969 4.470 -0.000 0.000 0.297 193 S C 0.433 174.749 174.600 -0.473 0.000 1.112 193 S CA -0.559 57.405 58.200 -0.393 0.000 1.043 193 S CB 1.492 64.274 63.200 -0.697 0.000 1.054 193 S HN 0.521 nan 8.310 nan 0.000 0.516 194 L N 3.219 124.211 121.223 -0.384 0.000 2.388 194 L HA 0.331 4.671 4.340 -0.000 0.000 0.209 194 L C 1.676 178.499 176.870 -0.078 0.000 1.061 194 L CA 1.810 56.395 54.840 -0.426 0.000 0.834 194 L CB -0.429 41.298 42.059 -0.553 0.000 1.029 194 L HN 0.902 nan 8.230 nan 0.000 0.473 195 S N -4.118 111.574 115.700 -0.014 0.000 4.736 195 S HA 0.092 4.562 4.470 -0.000 0.000 0.170 195 S C 1.235 175.832 174.600 -0.005 0.000 1.074 195 S CA 0.494 58.718 58.200 0.040 0.000 1.250 195 S CB 0.556 63.733 63.200 -0.038 0.000 1.772 195 S HN 0.041 nan 8.310 nan 0.000 0.633 196 T N 1.663 116.150 114.554 -0.110 0.000 2.955 196 T HA 0.409 4.759 4.350 -0.000 0.000 0.251 196 T C 0.151 174.790 174.700 -0.102 0.000 1.002 196 T CA -0.166 61.803 62.100 -0.218 0.000 0.970 196 T CB 0.153 68.850 68.868 -0.285 0.000 1.091 196 T HN 0.273 nan 8.240 nan 0.000 0.495 197 K N 1.479 121.830 120.400 -0.082 0.000 2.380 197 K HA 0.443 4.763 4.320 -0.000 0.000 0.267 197 K C 1.396 177.974 176.600 -0.037 0.000 0.990 197 K CA 0.046 56.298 56.287 -0.057 0.000 0.946 197 K CB 0.472 32.911 32.500 -0.101 0.000 0.937 197 K HN 0.110 nan 8.250 nan 0.000 0.491 198 A N 2.508 125.341 122.820 0.023 0.000 2.019 198 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 198 A C 0.443 178.118 177.584 0.152 0.000 1.164 198 A CA 1.356 53.441 52.037 0.080 0.000 0.644 198 A CB -0.643 18.436 19.000 0.132 0.000 0.805 198 A HN 0.900 nan 8.150 nan 0.000 0.449 199 H N -3.907 115.109 119.070 -0.091 0.000 3.120 199 H HA 0.274 4.830 4.556 -0.000 0.000 0.314 199 H C -1.494 173.788 175.328 -0.077 0.000 1.151 199 H CA -0.202 55.807 56.048 -0.065 0.000 1.404 199 H CB -0.097 29.691 29.762 0.043 0.000 2.031 199 H HN 0.073 nan 8.280 nan 0.000 0.513 200 D N 1.295 121.686 120.400 -0.014 0.000 2.423 200 D HA 0.270 4.910 4.640 -0.000 0.000 0.208 200 D C 0.025 176.455 176.300 0.218 0.000 1.068 200 D CA 0.535 54.566 54.000 0.052 0.000 0.860 200 D CB 1.493 42.367 40.800 0.123 0.000 0.992 200 D HN 0.220 nan 8.370 nan 0.000 0.504 201 V N -0.220 119.821 119.914 0.211 0.000 3.098 201 V HA 0.724 4.844 4.120 -0.000 0.000 0.294 201 V C -1.879 174.140 176.094 -0.125 0.000 1.351 201 V CA -0.671 61.672 62.300 0.072 0.000 0.999 201 V CB 1.834 33.723 31.823 0.111 0.000 1.104 201 V HN 0.002 nan 8.190 nan 0.000 0.438 202 A N 4.836 127.414 122.820 -0.404 0.000 2.539 202 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 202 A C -1.864 175.227 177.584 -0.821 0.000 1.073 202 A CA -0.437 51.228 52.037 -0.619 0.000 0.700 202 A CB 1.760 20.210 19.000 -0.917 0.000 1.296 202 A HN 0.836 nan 8.150 nan 0.000 0.405 203 F N 0.672 120.280 119.950 -0.569 0.000 2.539 203 F HA 0.628 5.155 4.527 -0.000 0.000 0.318 203 F C -0.153 175.382 175.800 -0.442 0.000 1.135 203 F CA -0.385 57.362 58.000 -0.421 0.000 0.915 203 F CB 2.005 40.815 39.000 -0.316 0.000 1.176 203 F HN 0.366 nan 8.300 nan 0.000 0.440 204 I N 2.935 123.314 120.570 -0.318 0.000 2.433 204 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 204 I C -0.031 175.822 176.117 -0.440 0.000 1.001 204 I CA -0.845 60.181 61.300 -0.456 0.000 1.119 204 I CB 1.496 39.038 38.000 -0.765 0.000 1.289 204 I HN 0.597 nan 8.210 nan 0.000 0.438 205 H N 6.003 124.909 119.070 -0.275 0.000 3.034 205 H HA 0.060 4.616 4.556 -0.000 0.000 0.324 205 H C -1.432 173.831 175.328 -0.109 0.000 1.015 205 H CA 0.931 56.894 56.048 -0.143 0.000 1.429 205 H CB 0.408 30.122 29.762 -0.080 0.000 1.429 205 H HN 0.567 nan 8.280 nan 0.000 0.585 206 H N 4.874 123.526 119.070 -0.697 0.000 2.954 206 H HA 0.239 4.795 4.556 -0.000 0.000 0.361 206 H C -2.129 172.940 175.328 -0.433 0.000 1.122 206 H CA -1.648 54.213 56.048 -0.312 0.000 1.217 206 H CB 2.013 31.775 29.762 -0.000 0.000 1.776 206 H HN 0.363 nan 8.280 nan 0.000 0.533 207 P HA -0.131 nan 4.420 nan 0.000 0.218 207 P C -0.403 176.772 177.300 -0.207 0.000 1.148 207 P CA 1.173 64.098 63.100 -0.293 0.000 0.822 207 P CB 0.375 31.926 31.700 -0.248 0.000 0.784 208 E N -0.141 119.938 120.200 -0.202 0.000 2.191 208 E HA 0.212 4.562 4.350 -0.000 0.000 0.274 208 E C -0.346 176.337 176.600 0.139 0.000 0.948 208 E CA -0.765 55.659 56.400 0.041 0.000 0.802 208 E CB 0.880 30.658 29.700 0.130 0.000 1.137 208 E HN -0.025 nan 8.360 nan 0.000 0.397 209 K N 1.079 121.493 120.400 0.022 0.000 2.102 209 K HA 0.383 4.703 4.320 -0.000 0.000 0.244 209 K C 0.770 177.289 176.600 -0.136 0.000 1.021 209 K CA 0.248 56.497 56.287 -0.064 0.000 0.913 209 K CB 0.850 33.298 32.500 -0.086 0.000 1.062 209 K HN 0.794 nan 8.250 nan 0.000 0.485 210 G N 0.502 109.036 108.800 -0.443 0.000 2.284 210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 210 G C -0.094 174.729 174.900 -0.128 0.000 0.997 210 G CA -0.047 44.783 45.100 -0.449 0.000 0.621 210 G HN 0.445 nan 8.290 nan 0.000 0.534 211 R N 0.528 121.036 120.500 0.015 0.000 2.585 211 R HA 0.310 4.650 4.340 -0.000 0.000 0.275 211 R C 0.389 176.764 176.300 0.126 0.000 1.018 211 R CA -0.363 55.759 56.100 0.037 0.000 1.072 211 R CB 0.318 30.549 30.300 -0.114 0.000 0.953 211 R HN 0.428 nan 8.270 nan 0.000 0.419 212 L N 4.407 125.617 121.223 -0.022 0.000 2.287 212 L HA 0.161 4.501 4.340 -0.000 0.000 0.287 212 L C 1.041 177.809 176.870 -0.169 0.000 1.022 212 L CA -0.229 54.569 54.840 -0.071 0.000 0.814 212 L CB 1.209 43.220 42.059 -0.080 0.000 1.217 212 L HN 0.698 nan 8.230 nan 0.000 0.420 213 H N 5.990 124.878 119.070 -0.304 0.000 2.329 213 H HA 0.116 4.672 4.556 -0.000 0.000 0.306 213 H C -0.393 174.761 175.328 -0.290 0.000 1.062 213 H CA 1.243 57.031 56.048 -0.433 0.000 1.364 213 H CB 0.526 29.959 29.762 -0.549 0.000 1.409 213 H HN 0.801 nan 8.280 nan 0.000 0.519 214 H N -2.485 116.554 119.070 -0.051 0.000 2.987 214 H HA 0.364 4.920 4.556 -0.000 0.000 0.316 214 H C -1.826 173.459 175.328 -0.072 0.000 1.380 214 H CA -0.663 55.322 56.048 -0.106 0.000 1.160 214 H CB 1.050 30.720 29.762 -0.153 0.000 1.865 214 H HN 0.081 nan 8.280 nan 0.000 0.521 215 V N 1.540 121.576 119.914 0.202 0.000 2.555 215 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 215 V C -0.779 175.377 176.094 0.102 0.000 1.038 215 V CA -0.200 62.175 62.300 0.125 0.000 0.887 215 V CB 1.820 33.673 31.823 0.050 0.000 0.991 215 V HN 0.895 nan 8.190 nan 0.000 0.434 216 S N 5.968 121.598 115.700 -0.117 0.000 2.537 216 S HA 0.805 5.275 4.470 -0.000 0.000 0.301 216 S C -1.101 173.392 174.600 -0.178 0.000 1.092 216 S CA -0.282 57.846 58.200 -0.121 0.000 1.048 216 S CB 1.545 64.476 63.200 -0.448 0.000 1.053 216 S HN 0.591 nan 8.310 nan 0.000 0.501 217 F N 0.912 121.080 119.950 0.363 0.000 2.563 217 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 217 F C 0.514 176.513 175.800 0.332 0.000 1.076 217 F CA -0.765 57.444 58.000 0.349 0.000 0.921 217 F CB 1.324 40.504 39.000 0.299 0.000 1.209 217 F HN 0.571 nan 8.300 nan 0.000 0.462 218 H N 3.045 122.259 119.070 0.240 0.000 2.548 218 H HA 0.516 5.072 4.556 0.000 0.000 0.331 218 H C -1.483 173.837 175.328 -0.014 0.000 1.093 218 H CA -0.491 55.507 56.048 -0.082 0.000 1.367 218 H CB 1.484 31.165 29.762 -0.136 0.000 1.455 218 H HN 0.436 nan 8.280 nan 0.000 0.519 219 L N 3.726 124.615 121.223 -0.556 0.000 2.362 219 L HA 0.121 4.460 4.340 -0.000 0.000 0.271 219 L C 1.345 177.885 176.870 -0.549 0.000 1.002 219 L CA -0.125 54.520 54.840 -0.325 0.000 0.818 219 L CB 1.775 43.742 42.059 -0.152 0.000 1.298 219 L HN 0.762 nan 8.230 nan 0.000 0.420 220 E N 0.339 120.388 120.200 -0.252 0.000 2.015 220 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 220 E C -0.002 176.540 176.600 -0.098 0.000 0.991 220 E CA 1.465 57.770 56.400 -0.159 0.000 0.802 220 E CB 0.322 30.018 29.700 -0.006 0.000 0.759 220 E HN 0.785 nan 8.360 nan 0.000 0.447 221 T N -4.110 110.417 114.554 -0.045 0.000 2.910 221 T HA 0.083 4.433 4.350 -0.000 0.000 0.287 221 T C 0.448 175.212 174.700 0.107 0.000 1.050 221 T CA -0.845 61.280 62.100 0.041 0.000 1.011 221 T CB 0.703 69.604 68.868 0.055 0.000 1.195 221 T HN 0.410 nan 8.240 nan 0.000 0.540 222 W N 0.605 121.884 121.300 -0.034 0.000 2.374 222 W HA -0.086 4.574 4.660 -0.000 0.000 0.288 222 W C 1.484 177.987 176.519 -0.026 0.000 1.218 222 W CA 1.414 58.749 57.345 -0.018 0.000 1.245 222 W CB 0.067 29.529 29.460 0.004 0.000 1.126 222 W HN 0.932 nan 8.180 nan 0.000 0.545 223 E N 0.228 120.414 120.200 -0.023 0.000 2.208 223 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 223 E C 1.550 178.048 176.600 -0.170 0.000 0.988 223 E CA 1.306 57.614 56.400 -0.155 0.000 0.828 223 E CB -0.046 29.619 29.700 -0.058 0.000 0.763 223 E HN 0.128 nan 8.360 nan 0.000 0.478 224 D N 0.274 120.604 120.400 -0.116 0.000 2.149 224 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 224 D C 1.927 178.137 176.300 -0.150 0.000 0.972 224 D CA 0.508 54.435 54.000 -0.122 0.000 0.835 224 D CB -0.044 40.701 40.800 -0.092 0.000 0.966 224 D HN 0.180 nan 8.370 nan 0.000 0.476 225 L N 0.296 121.422 121.223 -0.162 0.000 2.012 225 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 225 L C 2.418 179.117 176.870 -0.286 0.000 1.073 225 L CA 0.841 55.569 54.840 -0.187 0.000 0.748 225 L CB -0.507 41.443 42.059 -0.182 0.000 0.891 225 L HN 0.140 nan 8.230 nan 0.000 0.431 226 L N 0.328 121.312 121.223 -0.398 0.000 2.012 226 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 226 L C 2.818 179.541 176.870 -0.245 0.000 1.073 226 L CA 1.751 56.368 54.840 -0.371 0.000 0.748 226 L CB -0.619 41.199 42.059 -0.401 0.000 0.891 226 L HN 0.146 nan 8.230 nan 0.000 0.431 227 R N -0.550 119.825 120.500 -0.208 0.000 2.096 227 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 227 R C 2.134 178.328 176.300 -0.177 0.000 1.127 227 R CA 1.314 57.312 56.100 -0.169 0.000 0.968 227 R CB -0.409 29.802 30.300 -0.148 0.000 0.861 227 R HN 0.497 nan 8.270 nan 0.000 0.440 228 A N 0.847 123.554 122.820 -0.188 0.000 1.902 228 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 228 A C 2.351 179.783 177.584 -0.253 0.000 1.181 228 A CA 1.718 53.625 52.037 -0.217 0.000 0.623 228 A CB -0.734 18.151 19.000 -0.192 0.000 0.818 228 A HN 0.550 nan 8.150 nan 0.000 0.443 229 A N -0.418 122.267 122.820 -0.224 0.000 2.014 229 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 229 A C 1.712 179.192 177.584 -0.173 0.000 1.163 229 A CA 1.664 53.579 52.037 -0.204 0.000 0.652 229 A CB -0.417 18.474 19.000 -0.182 0.000 0.808 229 A HN 0.448 nan 8.150 nan 0.000 0.449 230 D N 0.192 120.493 120.400 -0.164 0.000 2.117 230 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 230 D C 1.968 178.189 176.300 -0.132 0.000 0.982 230 D CA 0.860 54.780 54.000 -0.133 0.000 0.828 230 D CB -0.299 40.426 40.800 -0.124 0.000 0.967 230 D HN 0.435 nan 8.370 nan 0.000 0.464 231 L N 0.514 121.643 121.223 -0.158 0.000 2.012 231 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 231 L C 2.554 179.323 176.870 -0.168 0.000 1.073 231 L CA 0.793 55.537 54.840 -0.161 0.000 0.748 231 L CB -0.388 41.556 42.059 -0.191 0.000 0.891 231 L HN 0.015 nan 8.230 nan 0.000 0.431 232 I N -0.566 119.874 120.570 -0.217 0.000 2.185 232 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 232 I C 2.594 178.644 176.117 -0.111 0.000 1.088 232 I CA 1.535 62.713 61.300 -0.204 0.000 1.347 232 I CB -0.242 37.602 38.000 -0.259 0.000 1.041 232 I HN 0.226 nan 8.210 nan 0.000 0.415 233 S N 0.329 115.970 115.700 -0.097 0.000 2.368 233 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 233 S C 1.947 176.514 174.600 -0.056 0.000 1.029 233 S CA 1.334 59.497 58.200 -0.063 0.000 0.988 233 S CB -0.225 62.939 63.200 -0.061 0.000 0.838 233 S HN 0.374 nan 8.310 nan 0.000 0.462 234 M N 0.820 120.380 119.600 -0.068 0.000 2.296 234 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 234 M C 1.942 178.210 176.300 -0.053 0.000 1.064 234 M CA 1.085 56.350 55.300 -0.058 0.000 1.109 234 M CB -0.716 31.844 32.600 -0.067 0.000 1.396 234 M HN 0.178 nan 8.290 nan 0.000 0.430 235 T N -1.074 113.442 114.554 -0.063 0.000 3.054 235 T HA -0.028 4.322 4.350 -0.000 0.000 0.259 235 T C 0.032 174.717 174.700 -0.025 0.000 1.092 235 T CA 0.534 62.603 62.100 -0.051 0.000 1.121 235 T CB -0.091 68.730 68.868 -0.077 0.000 0.912 235 T HN 0.398 nan 8.240 nan 0.000 0.489 236 D N 1.080 121.466 120.400 -0.024 0.000 2.739 236 D HA -0.107 4.533 4.640 -0.000 0.000 0.240 236 D C -0.619 175.695 176.300 0.024 0.000 1.114 236 D CA 0.396 54.394 54.000 -0.003 0.000 0.695 236 D CB -1.112 39.687 40.800 -0.002 0.000 1.078 236 D HN 0.266 nan 8.370 nan 0.000 0.434 237 T N 0.391 114.963 114.554 0.030 0.000 2.909 237 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 237 T C 0.466 175.248 174.700 0.138 0.000 1.005 237 T CA -0.490 61.669 62.100 0.099 0.000 1.084 237 T CB 1.356 70.289 68.868 0.108 0.000 0.975 237 T HN 0.028 nan 8.240 nan 0.000 0.509 238 S N 2.430 118.258 115.700 0.213 0.000 2.465 238 S HA 0.246 4.716 4.470 -0.000 0.000 0.280 238 S C 0.092 174.912 174.600 0.366 0.000 1.232 238 S CA -0.494 57.872 58.200 0.277 0.000 1.066 238 S CB -0.249 63.135 63.200 0.308 0.000 0.929 238 S HN 0.562 nan 8.310 nan 0.000 0.494 239 I N 2.506 123.227 120.570 0.251 0.000 2.392 239 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 239 I C 0.701 176.947 176.117 0.216 0.000 0.985 239 I CA -0.417 61.004 61.300 0.202 0.000 1.221 239 I CB 1.424 39.487 38.000 0.104 0.000 1.366 239 I HN 0.569 nan 8.210 nan 0.000 0.467 240 D N 5.758 126.238 120.400 0.134 0.000 2.355 240 D HA 0.128 4.768 4.640 -0.000 0.000 0.233 240 D C -0.195 176.195 176.300 0.150 0.000 0.997 240 D CA 1.012 55.119 54.000 0.179 0.000 0.920 240 D CB 0.375 41.193 40.800 0.030 0.000 1.063 240 D HN 0.382 nan 8.370 nan 0.000 0.465 241 I N 0.818 121.463 120.570 0.125 0.000 2.534 241 I HA 0.492 4.661 4.170 -0.000 0.000 0.286 241 I C 0.382 176.468 176.117 -0.052 0.000 1.094 241 I CA -0.627 60.665 61.300 -0.014 0.000 1.055 241 I CB 1.331 39.259 38.000 -0.120 0.000 1.225 241 I HN 0.100 nan 8.210 nan 0.000 0.435 242 G N 6.640 115.406 108.800 -0.056 0.000 2.661 242 G HA2 0.184 4.144 3.960 -0.000 0.000 0.272 242 G HA3 0.184 4.144 3.960 -0.000 0.000 0.272 242 G C -2.461 172.420 174.900 -0.032 0.000 1.296 242 G CA -0.921 44.154 45.100 -0.042 0.000 0.998 242 G HN 0.474 nan 8.290 nan 0.000 0.553 243 P HA 0.119 nan 4.420 nan 0.000 0.253 243 P C 0.013 177.479 177.300 0.277 0.000 1.170 243 P CA 0.928 64.069 63.100 0.069 0.000 0.806 243 P CB 0.496 32.117 31.700 -0.132 0.000 0.775 244 T N 2.654 117.360 114.554 0.254 0.000 2.647 244 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 244 T C -1.460 173.212 174.700 -0.045 0.000 1.126 244 T CA -0.846 61.359 62.100 0.176 0.000 1.040 244 T CB 1.288 70.156 68.868 -0.000 0.000 1.472 244 T HN 0.216 nan 8.240 nan 0.000 0.500 245 R N 0.738 120.996 120.500 -0.403 0.000 2.744 245 R HA 0.489 4.829 4.340 -0.000 0.000 0.279 245 R C -0.822 175.263 176.300 -0.358 0.000 0.977 245 R CA -0.583 55.257 56.100 -0.433 0.000 0.906 245 R CB 1.030 30.948 30.300 -0.637 0.000 1.197 245 R HN 0.726 nan 8.270 nan 0.000 0.463 246 H N 0.796 119.752 119.070 -0.189 0.000 2.505 246 H HA 0.228 4.784 4.556 0.000 0.000 0.358 246 H C 0.735 175.842 175.328 -0.368 0.000 1.304 246 H CA 0.538 56.428 56.048 -0.263 0.000 1.393 246 H CB 1.947 31.537 29.762 -0.287 0.000 1.591 246 H HN 0.897 nan 8.280 nan 0.000 0.595 247 G N 0.627 109.170 108.800 -0.429 0.000 2.556 247 G HA2 0.067 4.027 3.960 -0.000 0.000 0.209 247 G HA3 0.067 4.027 3.960 -0.000 0.000 0.209 247 G C 0.423 174.716 174.900 -1.012 0.000 1.159 247 G CA -0.180 44.465 45.100 -0.758 0.000 0.828 247 G HN 0.337 nan 8.290 nan 0.000 0.553 248 L N 2.157 122.757 121.223 -1.038 0.000 2.367 248 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 248 L C 1.757 178.233 176.870 -0.657 0.000 1.129 248 L CA 0.768 55.084 54.840 -0.874 0.000 0.839 248 L CB 0.958 42.351 42.059 -1.110 0.000 1.133 248 L HN 0.585 nan 8.230 nan 0.000 0.453 249 T N -1.251 113.028 114.554 -0.460 0.000 10.665 249 T HA -0.426 3.924 4.350 -0.000 0.000 0.384 249 T C 0.753 175.447 174.700 -0.011 0.000 1.689 249 T CA 1.330 63.311 62.100 -0.198 0.000 2.678 249 T CB -1.529 67.231 68.868 -0.180 0.000 2.663 249 T HN 0.973 nan 8.240 nan 0.000 0.987 250 H N 1.084 120.108 119.070 -0.076 0.000 3.047 250 H HA -0.068 4.488 4.556 -0.000 0.000 0.263 250 H C 0.835 176.142 175.328 -0.035 0.000 1.168 250 H CA 0.895 56.883 56.048 -0.100 0.000 1.152 250 H CB -1.552 28.151 29.762 -0.099 0.000 1.278 250 H HN 1.227 nan 8.280 nan 0.000 0.339 251 G N 0.455 109.357 108.800 0.169 0.000 2.444 251 G HA2 0.430 4.390 3.960 -0.000 0.000 0.268 251 G HA3 0.430 4.390 3.960 -0.000 0.000 0.268 251 G C -0.232 174.806 174.900 0.230 0.000 1.203 251 G CA -0.771 44.495 45.100 0.277 0.000 0.835 251 G HN 0.017 nan 8.290 nan 0.000 0.543 252 K N 0.439 120.978 120.400 0.231 0.000 2.298 252 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 252 K C 0.412 177.197 176.600 0.308 0.000 1.032 252 K CA -0.059 56.357 56.287 0.215 0.000 0.958 252 K CB 1.501 34.180 32.500 0.298 0.000 0.978 252 K HN 0.509 nan 8.250 nan 0.000 0.472 253 T N 1.897 116.553 114.554 0.170 0.000 2.816 253 T HA 0.749 5.098 4.350 -0.000 0.000 0.299 253 T C -1.529 173.166 174.700 -0.009 0.000 1.230 253 T CA -0.762 61.404 62.100 0.110 0.000 1.007 253 T CB 0.650 69.483 68.868 -0.059 0.000 1.289 253 T HN 0.400 nan 8.240 nan 0.000 0.508 254 I N 2.835 123.410 120.570 0.007 0.000 2.586 254 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 254 I C -1.571 174.665 176.117 0.199 0.000 1.147 254 I CA -0.871 60.452 61.300 0.038 0.000 1.047 254 I CB 1.915 39.974 38.000 0.098 0.000 1.244 254 I HN 0.554 nan 8.210 nan 0.000 0.429 255 Y N 6.599 126.991 120.300 0.153 0.000 2.330 255 Y HA 0.646 5.195 4.550 -0.000 0.000 0.336 255 Y C -0.105 175.797 175.900 0.003 0.000 1.036 255 Y CA -1.386 56.726 58.100 0.020 0.000 1.125 255 Y CB 1.205 39.658 38.460 -0.011 0.000 1.194 255 Y HN 0.409 nan 8.280 nan 0.000 0.469 256 F N 0.238 120.101 119.950 -0.145 0.000 2.726 256 F HA 0.862 5.389 4.527 0.000 0.000 0.324 256 F C -2.077 173.450 175.800 -0.455 0.000 1.140 256 F CA -2.396 55.447 58.000 -0.263 0.000 0.964 256 F CB 1.241 40.229 39.000 -0.021 0.000 1.399 256 F HN 0.089 nan 8.300 nan 0.000 0.491 257 F N 0.612 120.652 119.950 0.151 0.000 2.546 257 F HA 0.446 4.973 4.527 -0.000 0.000 0.320 257 F C -0.145 175.551 175.800 -0.172 0.000 1.076 257 F CA -0.835 57.125 58.000 -0.067 0.000 0.928 257 F CB 1.412 40.379 39.000 -0.055 0.000 1.189 257 F HN 0.637 nan 8.300 nan 0.000 0.465 258 D N 1.403 121.640 120.400 -0.272 0.000 2.383 258 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 258 D C -2.246 173.870 176.300 -0.307 0.000 1.170 258 D CA -2.256 51.220 54.000 -0.873 0.000 0.977 258 D CB 0.451 40.758 40.800 -0.822 0.000 1.120 258 D HN 0.154 nan 8.370 nan 0.000 0.481 259 P HA -0.054 nan 4.420 nan 0.000 0.223 259 P C 0.549 177.802 177.300 -0.078 0.000 1.144 259 P CA 1.073 64.115 63.100 -0.097 0.000 0.783 259 P CB 0.158 31.824 31.700 -0.056 0.000 0.771 260 S N -2.289 113.364 115.700 -0.079 0.000 2.556 260 S HA 0.343 4.813 4.470 -0.000 0.000 0.216 260 S C 1.596 176.148 174.600 -0.081 0.000 0.970 260 S CA 0.468 58.628 58.200 -0.066 0.000 0.912 260 S CB -0.107 63.066 63.200 -0.046 0.000 0.790 260 S HN 0.322 nan 8.310 nan 0.000 0.504 261 G N 2.163 110.910 108.800 -0.087 0.000 2.194 261 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 261 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 261 G C -0.146 174.754 174.900 0.000 0.000 0.987 261 G CA -0.565 44.462 45.100 -0.122 0.000 0.635 261 G HN 0.447 nan 8.290 nan 0.000 0.520 262 N N 0.851 119.560 118.700 0.015 0.000 2.483 262 N HA 0.281 5.021 4.740 -0.000 0.000 0.264 262 N C 0.594 176.158 175.510 0.090 0.000 1.197 262 N CA 0.049 53.120 53.050 0.034 0.000 0.927 262 N CB 0.938 39.439 38.487 0.023 0.000 1.065 262 N HN 0.604 nan 8.380 nan 0.000 0.461 263 R N 1.981 122.503 120.500 0.038 0.000 2.490 263 R HA 0.145 4.485 4.340 -0.000 0.000 0.280 263 R C -0.505 175.675 176.300 -0.200 0.000 1.077 263 R CA -0.027 55.976 56.100 -0.161 0.000 1.065 263 R CB 0.416 30.547 30.300 -0.282 0.000 1.003 263 R HN 0.566 nan 8.270 nan 0.000 0.470 264 N N 2.421 120.840 118.700 -0.469 0.000 2.346 264 N HA 0.113 4.853 4.740 -0.000 0.000 0.289 264 N C -1.601 173.609 175.510 -0.500 0.000 1.027 264 N CA -0.600 52.169 53.050 -0.469 0.000 0.864 264 N CB 2.034 39.999 38.487 -0.870 0.000 1.370 264 N HN 0.579 nan 8.380 nan 0.000 0.481 265 E N 2.490 122.654 120.200 -0.060 0.000 2.212 265 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 265 E C -1.650 175.191 176.600 0.402 0.000 0.902 265 E CA -0.685 55.836 56.400 0.200 0.000 0.779 265 E CB 2.103 31.874 29.700 0.119 0.000 1.172 265 E HN 0.133 nan 8.360 nan 0.000 0.409 266 V N 6.328 126.547 119.914 0.508 0.000 2.444 266 V HA 0.587 4.707 4.120 -0.000 0.000 0.294 266 V C -1.231 175.143 176.094 0.467 0.000 1.022 266 V CA -0.417 62.181 62.300 0.496 0.000 0.850 266 V CB 0.891 32.978 31.823 0.441 0.000 0.992 266 V HN 0.613 nan 8.190 nan 0.000 0.426 267 F N 6.010 126.081 119.950 0.201 0.000 2.715 267 F HA 0.954 5.481 4.527 -0.000 0.000 0.318 267 F C -0.583 175.272 175.800 0.091 0.000 1.141 267 F CA -1.380 56.727 58.000 0.178 0.000 0.950 267 F CB 1.109 40.266 39.000 0.261 0.000 1.374 267 F HN 0.680 nan 8.300 nan 0.000 0.477 268 C N -0.467 118.753 119.300 -0.132 0.000 3.239 268 C HA 0.811 5.271 4.460 -0.000 0.000 0.317 268 C C 0.562 175.607 174.990 0.092 0.000 1.310 268 C CA -0.487 58.377 59.018 -0.257 0.000 1.371 268 C CB 1.187 28.833 27.740 -0.158 0.000 1.714 268 C HN 2.500 nan 8.230 nan 0.000 0.473 269 G N 1.852 110.720 108.800 0.115 0.000 2.334 269 G HA2 0.318 4.278 3.960 -0.000 0.000 0.279 269 G HA3 0.318 4.278 3.960 -0.000 0.000 0.279 269 G C 0.593 175.626 174.900 0.223 0.000 0.918 269 G CA 0.852 46.055 45.100 0.171 0.000 1.314 269 G HN 1.924 nan 8.290 nan 0.000 0.463 270 G N -0.164 108.822 108.800 0.310 0.000 2.546 270 G HA2 0.518 4.478 3.960 -0.000 0.000 0.239 270 G HA3 0.518 4.478 3.960 -0.000 0.000 0.239 270 G C -0.198 174.835 174.900 0.222 0.000 1.476 270 G CA -0.097 45.172 45.100 0.282 0.000 1.064 270 G HN 0.394 nan 8.290 nan 0.000 0.561 271 D N -1.228 119.292 120.400 0.199 0.000 2.272 271 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 271 D C -0.425 175.996 176.300 0.202 0.000 0.990 271 D CA -0.153 53.963 54.000 0.194 0.000 0.931 271 D CB 1.520 42.410 40.800 0.150 0.000 1.195 271 D HN 0.349 nan 8.370 nan 0.000 0.477 272 Y N -0.810 119.541 120.300 0.086 0.000 2.545 272 Y HA 0.655 5.205 4.550 -0.000 0.000 0.324 272 Y C -0.165 175.762 175.900 0.045 0.000 1.220 272 Y CA -0.923 57.187 58.100 0.018 0.000 1.290 272 Y CB 0.990 39.437 38.460 -0.022 0.000 1.355 272 Y HN 0.360 nan 8.280 nan 0.000 0.516 273 N N -0.901 117.722 118.700 -0.128 0.000 3.046 273 N HA 0.314 5.054 4.740 -0.000 0.000 0.243 273 N C -2.372 172.825 175.510 -0.522 0.000 1.452 273 N CA -0.762 52.069 53.050 -0.365 0.000 0.882 273 N CB 1.871 40.320 38.487 -0.065 0.000 1.425 273 N HN 0.748 nan 8.380 nan 0.000 0.517 274 Y N -1.160 118.758 120.300 -0.638 0.000 2.545 274 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 274 Y C -1.685 173.950 175.900 -0.443 0.000 1.002 274 Y CA -1.641 56.244 58.100 -0.358 0.000 1.039 274 Y CB 2.226 40.512 38.460 -0.290 0.000 1.271 274 Y HN 0.350 nan 8.280 nan 0.000 0.467 275 P HA -0.207 nan 4.420 nan 0.000 0.219 275 P C 0.671 177.790 177.300 -0.302 0.000 1.144 275 P CA 2.066 64.684 63.100 -0.804 0.000 0.806 275 P CB 0.238 31.605 31.700 -0.556 0.000 0.771 276 D N -2.966 117.383 120.400 -0.085 0.000 2.349 276 D HA -0.089 4.551 4.640 -0.000 0.000 0.215 276 D C 0.369 176.775 176.300 0.177 0.000 1.016 276 D CA 0.132 54.157 54.000 0.041 0.000 0.870 276 D CB -0.911 39.918 40.800 0.049 0.000 0.917 276 D HN 0.291 nan 8.370 nan 0.000 0.524 277 H N 0.996 120.093 119.070 0.045 0.000 2.652 277 H HA 0.208 4.763 4.556 -0.000 0.000 0.349 277 H C 0.231 175.598 175.328 0.065 0.000 1.099 277 H CA -0.403 55.679 56.048 0.057 0.000 1.417 277 H CB 1.164 30.971 29.762 0.076 0.000 1.457 277 H HN -0.150 nan 8.280 nan 0.000 0.568 278 K N 4.117 124.607 120.400 0.150 0.000 2.298 278 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 278 K C -2.142 174.528 176.600 0.116 0.000 1.032 278 K CA -1.672 54.676 56.287 0.102 0.000 0.958 278 K CB 0.368 32.894 32.500 0.043 0.000 0.978 278 K HN 0.460 nan 8.250 nan 0.000 0.472 279 P HA -0.076 nan 4.420 nan 0.000 0.263 279 P C -0.106 177.230 177.300 0.059 0.000 1.195 279 P CA -0.195 62.971 63.100 0.110 0.000 0.762 279 P CB 0.542 32.303 31.700 0.102 0.000 0.799 280 V N 3.099 123.048 119.914 0.057 0.000 2.655 280 V HA 0.214 4.334 4.120 -0.000 0.000 0.300 280 V C -0.204 175.892 176.094 0.004 0.000 1.044 280 V CA 0.630 62.935 62.300 0.008 0.000 1.095 280 V CB 0.095 31.938 31.823 0.033 0.000 0.952 280 V HN 0.593 nan 8.190 nan 0.000 0.485 281 T N 6.257 120.757 114.554 -0.090 0.000 2.856 281 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 281 T C -1.077 173.496 174.700 -0.211 0.000 1.008 281 T CA -0.034 62.026 62.100 -0.067 0.000 0.997 281 T CB 1.227 70.058 68.868 -0.062 0.000 0.992 281 T HN 0.842 nan 8.240 nan 0.000 0.454 282 W N 1.500 122.771 121.300 -0.047 0.000 2.844 282 W HA 0.538 5.198 4.660 -0.000 0.000 0.340 282 W C 0.300 176.800 176.519 -0.032 0.000 1.093 282 W CA -0.664 56.652 57.345 -0.048 0.000 1.212 282 W CB 1.650 31.061 29.460 -0.081 0.000 1.422 282 W HN 0.719 nan 8.180 nan 0.000 0.515 283 T N -2.394 112.284 114.554 0.207 0.000 2.952 283 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 283 T C 0.672 175.449 174.700 0.128 0.000 1.024 283 T CA -0.538 61.631 62.100 0.116 0.000 1.029 283 T CB 1.555 70.455 68.868 0.053 0.000 1.094 283 T HN 0.347 nan 8.240 nan 0.000 0.515 284 T N 1.238 115.839 114.554 0.078 0.000 2.867 284 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 284 T C 1.749 176.488 174.700 0.065 0.000 1.057 284 T CA 1.538 63.678 62.100 0.066 0.000 1.136 284 T CB -0.473 68.421 68.868 0.044 0.000 0.874 284 T HN 0.881 nan 8.240 nan 0.000 0.466 285 D N 1.137 121.574 120.400 0.061 0.000 2.264 285 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 285 D C 1.535 177.878 176.300 0.071 0.000 0.966 285 D CA 0.786 54.820 54.000 0.056 0.000 0.864 285 D CB -0.165 40.661 40.800 0.043 0.000 0.933 285 D HN 0.309 nan 8.370 nan 0.000 0.499 286 Q N 0.038 119.903 119.800 0.108 0.000 2.220 286 Q HA 0.211 4.551 4.340 -0.000 0.000 0.205 286 Q C 2.131 178.201 176.000 0.116 0.000 0.865 286 Q CA -0.376 55.520 55.803 0.155 0.000 0.960 286 Q CB 0.790 29.695 28.738 0.280 0.000 1.097 286 Q HN 0.397 nan 8.270 nan 0.000 0.493 287 L N 0.119 121.377 121.223 0.059 0.000 1.997 287 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 287 L C 2.053 178.854 176.870 -0.115 0.000 1.074 287 L CA 1.913 56.740 54.840 -0.022 0.000 0.763 287 L CB -0.722 41.341 42.059 0.007 0.000 0.890 287 L HN 0.355 nan 8.230 nan 0.000 0.434 288 G N -0.441 108.326 108.800 -0.055 0.000 2.513 288 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.219 288 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.219 288 G C 1.657 176.490 174.900 -0.112 0.000 1.160 288 G CA 1.286 46.347 45.100 -0.064 0.000 0.767 288 G HN 0.384 nan 8.290 nan 0.000 0.571 289 K N 0.537 120.890 120.400 -0.079 0.000 2.155 289 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 289 K C 2.774 179.152 176.600 -0.370 0.000 1.052 289 K CA 1.015 57.239 56.287 -0.105 0.000 0.948 289 K CB -0.267 32.250 32.500 0.029 0.000 0.728 289 K HN 0.215 nan 8.250 nan 0.000 0.448 290 A N 1.277 123.766 122.820 -0.552 0.000 1.940 290 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 290 A C 1.896 179.000 177.584 -0.799 0.000 1.176 290 A CA 1.238 52.623 52.037 -1.088 0.000 0.631 290 A CB -0.319 18.268 19.000 -0.688 0.000 0.814 290 A HN 0.263 nan 8.150 nan 0.000 0.446 291 I N -2.228 117.963 120.570 -0.630 0.000 2.499 291 I HA 0.117 4.287 4.170 -0.000 0.000 0.243 291 I C -0.114 175.592 176.117 -0.685 0.000 1.085 291 I CA 0.715 61.559 61.300 -0.761 0.000 1.422 291 I CB -1.128 36.056 38.000 -1.360 0.000 1.165 291 I HN 0.173 nan 8.210 nan 0.000 0.440 292 F N 0.296 120.133 119.950 -0.188 0.000 2.359 292 F HA 0.261 4.788 4.527 0.000 0.000 0.369 292 F C 1.014 176.765 175.800 -0.082 0.000 1.084 292 F CA -1.355 56.556 58.000 -0.148 0.000 1.096 292 F CB 0.078 39.006 39.000 -0.119 0.000 1.335 292 F HN -0.066 nan 8.300 nan 0.000 0.457 293 Y N 2.178 122.424 120.300 -0.091 0.000 2.145 293 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 293 Y C 2.341 178.291 175.900 0.082 0.000 1.145 293 Y CA 2.083 60.145 58.100 -0.063 0.000 1.148 293 Y CB -0.057 38.330 38.460 -0.120 0.000 0.981 293 Y HN 0.507 nan 8.280 nan 0.000 0.507 294 H N -0.321 118.884 119.070 0.224 0.000 2.321 294 H HA -0.103 4.453 4.556 0.000 0.000 0.300 294 H C 1.567 176.912 175.328 0.029 0.000 1.087 294 H CA 1.931 58.044 56.048 0.107 0.000 1.319 294 H CB -0.594 29.242 29.762 0.122 0.000 1.379 294 H HN 0.511 nan 8.280 nan 0.000 0.501 295 D N -0.400 120.110 120.400 0.183 0.000 2.271 295 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 295 D C 0.672 177.021 176.300 0.082 0.000 0.967 295 D CA 0.239 54.301 54.000 0.103 0.000 0.867 295 D CB 0.279 41.119 40.800 0.067 0.000 0.960 295 D HN 0.033 nan 8.370 nan 0.000 0.509 296 R N -0.391 120.161 120.500 0.087 0.000 3.875 296 R HA -0.149 4.191 4.340 -0.000 0.000 0.321 296 R C -0.732 175.607 176.300 0.065 0.000 1.196 296 R CA 0.832 56.958 56.100 0.044 0.000 0.868 296 R CB -2.276 28.027 30.300 0.005 0.000 1.333 296 R HN 0.483 nan 8.270 nan 0.000 0.522 297 I N -3.963 116.683 120.570 0.126 0.000 2.827 297 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 297 I C -0.125 176.142 176.117 0.252 0.000 1.235 297 I CA -1.464 59.914 61.300 0.130 0.000 1.021 297 I CB 1.847 39.907 38.000 0.100 0.000 1.259 297 I HN -0.187 nan 8.210 nan 0.000 0.427 298 L N 3.907 125.240 121.223 0.184 0.000 2.436 298 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 298 L C -0.112 176.958 176.870 0.333 0.000 1.168 298 L CA -0.470 54.521 54.840 0.252 0.000 0.815 298 L CB 0.710 42.849 42.059 0.133 0.000 1.109 298 L HN 0.770 nan 8.230 nan 0.000 0.462 299 N N 0.833 119.822 118.700 0.483 0.000 2.314 299 N HA 0.154 4.894 4.740 -0.000 0.000 0.294 299 N C 0.215 175.955 175.510 0.383 0.000 1.029 299 N CA -0.582 52.672 53.050 0.341 0.000 0.845 299 N CB 1.803 40.408 38.487 0.197 0.000 1.321 299 N HN 0.672 nan 8.380 nan 0.000 0.481 300 E N 2.054 122.408 120.200 0.256 0.000 2.365 300 E HA -0.360 3.990 4.350 -0.000 0.000 0.252 300 E C 1.210 177.950 176.600 0.233 0.000 1.017 300 E CA 2.186 58.714 56.400 0.213 0.000 1.051 300 E CB -0.300 29.487 29.700 0.145 0.000 0.978 300 E HN 0.655 nan 8.360 nan 0.000 0.523 301 R N -0.195 120.437 120.500 0.220 0.000 2.154 301 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 301 R C 2.314 178.741 176.300 0.211 0.000 1.155 301 R CA 1.564 57.785 56.100 0.201 0.000 0.979 301 R CB -0.545 29.916 30.300 0.269 0.000 0.869 301 R HN 0.276 nan 8.270 nan 0.000 0.452 302 F N 0.945 121.062 119.950 0.279 0.000 2.043 302 F HA -0.305 4.221 4.527 -0.000 0.000 0.297 302 F C 2.213 178.198 175.800 0.308 0.000 1.121 302 F CA 2.054 60.280 58.000 0.377 0.000 1.199 302 F CB -0.244 39.065 39.000 0.515 0.000 0.968 302 F HN -0.060 nan 8.300 nan 0.000 0.478 303 M N 0.022 119.606 119.600 -0.028 0.000 2.447 303 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 303 M C 1.941 178.215 176.300 -0.043 0.000 1.120 303 M CA 1.873 57.105 55.300 -0.114 0.000 1.166 303 M CB -0.765 32.005 32.600 0.283 0.000 1.349 303 M HN 0.152 nan 8.290 nan 0.000 0.463 304 T N 0.255 114.830 114.554 0.034 0.000 2.614 304 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 304 T C 0.560 175.211 174.700 -0.082 0.000 1.055 304 T CA 1.184 63.296 62.100 0.020 0.000 1.162 304 T CB -0.695 68.201 68.868 0.046 0.000 0.863 304 T HN 0.165 nan 8.240 nan 0.000 0.414 305 V N 3.890 123.737 119.914 -0.112 0.000 2.450 305 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 305 V C -0.041 175.833 176.094 -0.367 0.000 1.019 305 V CA 0.099 62.292 62.300 -0.179 0.000 1.062 305 V CB -0.288 31.482 31.823 -0.089 0.000 0.979 305 V HN 0.234 nan 8.190 nan 0.000 0.477 306 L N 4.226 125.246 121.223 -0.337 0.000 2.251 306 L HA 0.774 5.114 4.340 -0.000 0.000 0.244 306 L C 0.047 176.766 176.870 -0.252 0.000 1.095 306 L CA -0.288 54.302 54.840 -0.417 0.000 0.910 306 L CB 2.081 43.859 42.059 -0.469 0.000 1.516 306 L HN 0.673 nan 8.230 nan 0.000 0.429 307 T N 0.000 114.428 114.554 -0.210 0.000 3.816 307 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 307 T CA 0.000 62.017 62.100 -0.138 0.000 1.349 307 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 307 T HN 0.000 nan 8.240 nan 0.000 0.658