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 3gyg_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXLLSKKS EYKTLSTVEH PQYIVFCDFD ETYFPHTIDE QKQQDIYELE DATA SEQUENCE DYLEQKSKDG ELIIGWVTGS SIESILDKXG RGKFRYFPHF IASDLGTEIT DATA SEQUENCE YFSEHNFGQQ DNKWNSRINE GFSKEKVEKL VKQLHENHNI LLNPQTQLGK DATA SEQUENCE SRYKHNFYYQ EXXXXXXKKN LLAIEKICEE YGVSVNINRC NPLAGDPEDS DATA SEQUENCE YDVDFIPIGT GKNEIVTFXL EKYNLNTERA IAFGDSGNDV RXLQTVGNGY DATA SEQUENCE LLKNATQEAK NLHNLITDSE YSKGITNTLK KLI 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.629 174.600 0.048 0.000 1.055 -2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 -2 S CB 0.000 63.215 63.200 0.026 0.000 0.593 -1 N N 0.874 119.617 118.700 0.072 0.000 3.204 -1 N HA 0.810 5.550 4.740 -0.000 0.000 0.285 -1 N C -0.345 175.217 175.510 0.087 0.000 1.536 -1 N CA -0.396 52.696 53.050 0.069 0.000 0.832 -1 N CB 0.509 39.032 38.487 0.060 0.000 1.645 -1 N HN 0.804 nan 8.380 nan 0.000 0.586 3 L N 1.365 122.749 121.223 0.270 0.000 2.131 3 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 3 L C 2.508 179.423 176.870 0.074 0.000 1.092 3 L CA 2.588 57.564 54.840 0.226 0.000 0.759 3 L CB -0.368 41.780 42.059 0.148 0.000 0.903 3 L HN 0.599 nan 8.230 nan 0.000 0.435 4 S N -1.522 114.233 115.700 0.092 0.000 2.400 4 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 4 S C 1.856 176.493 174.600 0.061 0.000 1.025 4 S CA 0.777 59.007 58.200 0.050 0.000 0.993 4 S CB -0.563 62.672 63.200 0.059 0.000 0.808 4 S HN 0.373 nan 8.310 nan 0.000 0.478 5 K N 1.647 122.157 120.400 0.185 0.000 2.442 5 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 5 K C 1.849 178.619 176.600 0.282 0.000 1.042 5 K CA 0.625 57.112 56.287 0.333 0.000 0.958 5 K CB -0.319 32.562 32.500 0.635 0.000 0.766 5 K HN 0.552 nan 8.250 nan 0.000 0.474 6 K N 0.976 121.272 120.400 -0.173 0.000 2.209 6 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 6 K C 1.231 177.717 176.600 -0.190 0.000 1.048 6 K CA 1.202 57.118 56.287 -0.619 0.000 0.940 6 K CB 0.175 31.979 32.500 -1.160 0.000 0.729 6 K HN -0.032 nan 8.250 nan 0.000 0.451 7 S N 0.222 115.861 115.700 -0.102 0.000 2.593 7 S HA -0.042 4.428 4.470 -0.000 0.000 0.217 7 S C 1.153 175.712 174.600 -0.068 0.000 0.966 7 S CA 0.586 58.744 58.200 -0.071 0.000 0.914 7 S CB 0.263 63.426 63.200 -0.061 0.000 0.776 7 S HN 0.537 nan 8.310 nan 0.000 0.523 8 E N -0.483 119.677 120.200 -0.067 0.000 2.541 8 E HA 0.157 4.506 4.350 -0.000 0.000 0.219 8 E C -0.640 175.716 176.600 -0.407 0.000 0.922 8 E CA -0.258 56.005 56.400 -0.228 0.000 1.095 8 E CB 0.254 29.782 29.700 -0.286 0.000 1.112 8 E HN 0.414 nan 8.360 nan 0.000 0.516 9 Y N 1.293 121.611 120.300 0.030 0.000 2.562 9 Y HA 0.473 5.023 4.550 -0.000 0.000 0.343 9 Y C 0.042 175.948 175.900 0.010 0.000 1.025 9 Y CA -1.095 56.984 58.100 -0.034 0.000 1.082 9 Y CB 1.584 39.937 38.460 -0.177 0.000 1.264 9 Y HN -0.246 nan 8.280 nan 0.000 0.478 10 K N 0.543 120.952 120.400 0.015 0.000 2.098 10 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 10 K C -0.501 176.214 176.600 0.190 0.000 0.999 10 K CA -0.673 55.578 56.287 -0.060 0.000 0.924 10 K CB 0.847 33.043 32.500 -0.506 0.000 1.028 10 K HN 0.729 nan 8.250 nan 0.000 0.466 11 T N -0.873 113.837 114.554 0.261 0.000 2.859 11 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 11 T C 0.191 175.061 174.700 0.284 0.000 1.005 11 T CA -0.998 61.296 62.100 0.323 0.000 1.025 11 T CB 0.599 69.657 68.868 0.316 0.000 0.977 11 T HN 0.266 nan 8.240 nan 0.000 0.458 12 L N 2.082 123.399 121.223 0.156 0.000 2.452 12 L HA 0.286 4.626 4.340 -0.000 0.000 0.267 12 L C 0.919 177.829 176.870 0.065 0.000 1.188 12 L CA -0.725 54.120 54.840 0.008 0.000 0.821 12 L CB 0.462 42.285 42.059 -0.395 0.000 1.102 12 L HN 0.753 nan 8.230 nan 0.000 0.470 13 S N 0.406 116.169 115.700 0.106 0.000 2.549 13 S HA 0.063 4.533 4.470 -0.000 0.000 0.286 13 S C 0.387 175.098 174.600 0.185 0.000 1.314 13 S CA -0.603 57.664 58.200 0.113 0.000 1.062 13 S CB 0.389 63.635 63.200 0.077 0.000 0.865 13 S HN 0.747 nan 8.310 nan 0.000 0.498 14 T N -0.019 114.601 114.554 0.109 0.000 2.932 14 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 14 T C -0.078 174.635 174.700 0.021 0.000 1.071 14 T CA -0.672 61.482 62.100 0.091 0.000 1.128 14 T CB 0.673 69.551 68.868 0.018 0.000 0.984 14 T HN 0.660 nan 8.240 nan 0.000 0.549 15 V N 1.903 121.778 119.914 -0.065 0.000 2.569 15 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 15 V C 0.602 176.607 176.094 -0.150 0.000 1.044 15 V CA -0.623 61.609 62.300 -0.113 0.000 0.874 15 V CB 1.631 33.365 31.823 -0.148 0.000 1.002 15 V HN 1.045 nan 8.190 nan 0.000 0.424 16 E N 3.828 123.948 120.200 -0.133 0.000 2.076 16 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 16 E C 0.390 176.703 176.600 -0.478 0.000 0.979 16 E CA 1.349 57.590 56.400 -0.265 0.000 0.807 16 E CB 0.179 29.727 29.700 -0.253 0.000 0.761 16 E HN 0.831 nan 8.360 nan 0.000 0.454 17 H N 0.433 119.508 119.070 0.008 0.000 2.716 17 H HA 0.277 4.833 4.556 -0.000 0.000 0.260 17 H C -2.264 173.013 175.328 -0.086 0.000 1.280 17 H CA -1.924 54.124 56.048 -0.001 0.000 1.506 17 H CB 0.818 30.580 29.762 -0.001 0.000 1.514 17 H HN 0.221 nan 8.280 nan 0.000 0.502 18 P HA 0.101 nan 4.420 nan 0.000 0.277 18 P C 0.708 177.925 177.300 -0.138 0.000 1.240 18 P CA -0.478 62.528 63.100 -0.158 0.000 0.798 18 P CB 1.886 33.404 31.700 -0.303 0.000 0.979 19 Q N 0.367 120.077 119.800 -0.150 0.000 2.124 19 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 19 Q C -0.100 175.544 176.000 -0.594 0.000 0.977 19 Q CA 1.811 57.391 55.803 -0.372 0.000 0.850 19 Q CB -0.463 28.046 28.738 -0.381 0.000 0.901 19 Q HN 0.563 nan 8.270 nan 0.000 0.429 20 Y N -1.735 118.534 120.300 -0.051 0.000 2.562 20 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 20 Y C -0.459 175.384 175.900 -0.094 0.000 1.045 20 Y CA -1.131 56.949 58.100 -0.033 0.000 1.028 20 Y CB 1.568 40.035 38.460 0.011 0.000 1.297 20 Y HN -0.244 nan 8.280 nan 0.000 0.463 21 I N 2.946 123.567 120.570 0.085 0.000 2.412 21 I HA 0.484 4.654 4.170 -0.000 0.000 0.296 21 I C -0.899 175.184 176.117 -0.056 0.000 0.987 21 I CA -1.124 60.126 61.300 -0.083 0.000 1.180 21 I CB 1.833 39.703 38.000 -0.217 0.000 1.340 21 I HN 0.366 nan 8.210 nan 0.000 0.455 22 V N 7.149 127.000 119.914 -0.104 0.000 2.448 22 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 22 V C -1.157 174.875 176.094 -0.104 0.000 1.025 22 V CA -0.327 61.977 62.300 0.007 0.000 0.859 22 V CB 1.362 33.281 31.823 0.160 0.000 0.988 22 V HN 0.465 nan 8.190 nan 0.000 0.431 23 F N 5.510 125.570 119.950 0.183 0.000 2.385 23 F HA 0.530 5.057 4.527 -0.000 0.000 0.360 23 F C 0.438 176.364 175.800 0.210 0.000 1.122 23 F CA -0.396 57.715 58.000 0.184 0.000 1.090 23 F CB 1.181 40.290 39.000 0.181 0.000 1.150 23 F HN 0.413 nan 8.300 nan 0.000 0.472 24 C N 3.528 123.051 119.300 0.371 0.000 2.281 24 C HA 0.264 4.724 4.460 -0.000 0.000 0.325 24 C C 0.268 175.453 174.990 0.325 0.000 1.282 24 C CA -0.865 58.388 59.018 0.391 0.000 1.640 24 C CB 0.131 28.105 27.740 0.390 0.000 2.288 24 C HN 0.816 nan 8.230 nan 0.000 0.507 25 D N 1.265 121.836 120.400 0.285 0.000 2.419 25 D HA -0.007 4.633 4.640 -0.000 0.000 0.236 25 D C 0.352 176.786 176.300 0.223 0.000 1.165 25 D CA 0.300 54.441 54.000 0.235 0.000 0.882 25 D CB 0.386 41.297 40.800 0.185 0.000 1.201 25 D HN 0.470 nan 8.370 nan 0.000 0.443 26 F N 1.322 121.297 119.950 0.043 0.000 2.204 26 F HA 0.146 4.673 4.527 -0.000 0.000 0.276 26 F C 0.831 176.696 175.800 0.109 0.000 1.085 26 F CA 0.398 58.367 58.000 -0.051 0.000 1.160 26 F CB -0.068 38.835 39.000 -0.162 0.000 1.091 26 F HN 0.277 nan 8.300 nan 0.000 0.522 27 D N 2.672 123.258 120.400 0.310 0.000 2.472 27 D HA -0.059 4.581 4.640 -0.000 0.000 0.248 27 D C 0.337 176.686 176.300 0.083 0.000 1.174 27 D CA 0.773 54.958 54.000 0.309 0.000 0.883 27 D CB 0.544 41.596 40.800 0.421 0.000 1.149 27 D HN 0.353 nan 8.370 nan 0.000 0.488 28 E N 0.891 121.015 120.200 -0.126 0.000 3.065 28 E HA -0.224 4.126 4.350 -0.000 0.000 0.277 28 E C 0.514 177.131 176.600 0.028 0.000 1.008 28 E CA 0.995 57.275 56.400 -0.200 0.000 0.864 28 E CB -1.060 28.482 29.700 -0.265 0.000 1.439 28 E HN 0.522 nan 8.360 nan 0.000 0.445 29 T N -1.702 112.863 114.554 0.019 0.000 3.397 29 T HA 0.078 4.428 4.350 -0.000 0.000 0.233 29 T C 1.212 175.918 174.700 0.011 0.000 0.969 29 T CA 0.565 62.702 62.100 0.061 0.000 1.316 29 T CB -0.341 68.593 68.868 0.110 0.000 1.175 29 T HN 0.234 nan 8.240 nan 0.000 0.381 30 Y N 0.669 120.844 120.300 -0.210 0.000 2.420 30 Y HA 0.383 4.933 4.550 -0.000 0.000 0.292 30 Y C 0.145 175.822 175.900 -0.373 0.000 1.119 30 Y CA 0.254 58.157 58.100 -0.329 0.000 1.229 30 Y CB 0.374 38.541 38.460 -0.489 0.000 1.026 30 Y HN 0.197 nan 8.280 nan 0.000 0.554 31 F N 4.495 124.142 119.950 -0.505 0.000 2.366 31 F HA 0.518 5.045 4.527 -0.000 0.000 0.366 31 F C -2.887 172.704 175.800 -0.349 0.000 1.096 31 F CA -3.717 54.008 58.000 -0.458 0.000 1.060 31 F CB 0.837 39.328 39.000 -0.849 0.000 1.282 31 F HN -0.189 nan 8.300 nan 0.000 0.450 32 P HA 0.213 nan 4.420 nan 0.000 0.284 32 P C -0.021 176.620 177.300 -1.099 0.000 1.253 32 P CA 0.060 62.480 63.100 -1.133 0.000 0.800 32 P CB 1.130 31.922 31.700 -1.513 0.000 0.961 33 H N 0.172 118.774 119.070 -0.780 0.000 2.372 33 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 33 H C 0.622 175.704 175.328 -0.411 0.000 1.065 33 H CA 0.798 56.509 56.048 -0.562 0.000 1.364 33 H CB 0.149 29.765 29.762 -0.243 0.000 1.406 33 H HN 0.464 nan 8.280 nan 0.000 0.521 34 T N 0.199 114.608 114.554 -0.243 0.000 2.767 34 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 34 T C -0.224 174.296 174.700 -0.300 0.000 0.963 34 T CA -0.677 61.297 62.100 -0.210 0.000 1.019 34 T CB 1.379 70.173 68.868 -0.125 0.000 0.923 34 T HN 0.083 nan 8.240 nan 0.000 0.468 35 I N 4.019 124.441 120.570 -0.246 0.000 2.439 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.283 35 I C -0.328 175.692 176.117 -0.162 0.000 1.023 35 I CA -0.914 60.238 61.300 -0.247 0.000 1.100 35 I CB 1.524 39.372 38.000 -0.254 0.000 1.238 35 I HN 0.776 nan 8.210 nan 0.000 0.445 36 D N 4.454 124.768 120.400 -0.144 0.000 2.529 36 D HA 0.321 4.961 4.640 -0.000 0.000 0.273 36 D C 1.122 177.364 176.300 -0.096 0.000 1.197 36 D CA -0.154 53.786 54.000 -0.099 0.000 1.070 36 D CB 0.468 41.222 40.800 -0.078 0.000 1.134 36 D HN 0.443 nan 8.370 nan 0.000 0.590 37 E N -0.690 119.470 120.200 -0.067 0.000 2.051 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 37 E C 1.889 178.451 176.600 -0.063 0.000 0.991 37 E CA 2.119 58.487 56.400 -0.053 0.000 0.799 37 E CB -1.029 28.654 29.700 -0.028 0.000 0.748 37 E HN 0.540 nan 8.360 nan 0.000 0.449 38 Q N 0.150 119.914 119.800 -0.060 0.000 2.050 38 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 38 Q C 2.480 178.424 176.000 -0.093 0.000 0.980 38 Q CA 3.308 59.074 55.803 -0.061 0.000 0.840 38 Q CB -0.519 28.189 28.738 -0.049 0.000 0.898 38 Q HN 0.579 nan 8.270 nan 0.000 0.424 39 K N 0.122 120.452 120.400 -0.117 0.000 2.097 39 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 39 K C 1.910 178.381 176.600 -0.214 0.000 1.049 39 K CA 1.630 57.819 56.287 -0.164 0.000 0.933 39 K CB -0.913 31.463 32.500 -0.207 0.000 0.717 39 K HN 0.422 nan 8.250 nan 0.000 0.442 40 Q N 0.076 119.744 119.800 -0.220 0.000 2.096 40 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 40 Q C 2.408 178.158 176.000 -0.416 0.000 0.982 40 Q CA 2.124 57.729 55.803 -0.330 0.000 0.850 40 Q CB -0.152 28.431 28.738 -0.258 0.000 0.901 40 Q HN 0.628 nan 8.270 nan 0.000 0.422 41 Q N 0.232 119.915 119.800 -0.195 0.000 2.079 41 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 41 Q C 1.385 177.344 176.000 -0.067 0.000 0.974 41 Q CA 1.824 57.589 55.803 -0.063 0.000 0.840 41 Q CB -0.280 28.454 28.738 -0.007 0.000 0.898 41 Q HN 0.491 nan 8.270 nan 0.000 0.430 42 D N -0.500 119.831 120.400 -0.115 0.000 2.178 42 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 42 D C 1.859 178.065 176.300 -0.155 0.000 0.974 42 D CA 0.638 54.567 54.000 -0.118 0.000 0.841 42 D CB -0.113 40.610 40.800 -0.129 0.000 0.953 42 D HN 0.287 nan 8.370 nan 0.000 0.478 43 I N 0.389 120.825 120.570 -0.223 0.000 2.127 43 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 43 I C 2.122 178.197 176.117 -0.071 0.000 1.075 43 I CA 1.138 62.297 61.300 -0.234 0.000 1.334 43 I CB -0.188 37.683 38.000 -0.215 0.000 1.040 43 I HN 0.001 nan 8.210 nan 0.000 0.405 44 Y N 0.618 120.933 120.300 0.025 0.000 2.224 44 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 44 Y C 2.550 178.471 175.900 0.034 0.000 1.146 44 Y CA 1.304 59.442 58.100 0.064 0.000 1.182 44 Y CB -1.038 37.468 38.460 0.077 0.000 0.983 44 Y HN 0.315 nan 8.280 nan 0.000 0.524 45 E N 0.148 120.435 120.200 0.145 0.000 2.085 45 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 45 E C 2.146 178.781 176.600 0.059 0.000 0.994 45 E CA 1.345 57.792 56.400 0.079 0.000 0.801 45 E CB -0.368 29.342 29.700 0.017 0.000 0.743 45 E HN 0.338 nan 8.360 nan 0.000 0.453 46 L N 1.573 122.791 121.223 -0.010 0.000 2.046 46 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 46 L C 1.968 178.874 176.870 0.060 0.000 1.077 46 L CA 1.890 56.718 54.840 -0.020 0.000 0.747 46 L CB -0.448 41.515 42.059 -0.160 0.000 0.896 46 L HN 0.157 nan 8.230 nan 0.000 0.432 47 E N -0.487 119.741 120.200 0.046 0.000 2.085 47 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 47 E C 1.741 178.268 176.600 -0.122 0.000 0.994 47 E CA 1.489 57.881 56.400 -0.013 0.000 0.801 47 E CB -0.162 29.630 29.700 0.154 0.000 0.743 47 E HN 0.572 nan 8.360 nan 0.000 0.453 48 D N -0.156 120.255 120.400 0.018 0.000 2.117 48 D HA -0.150 4.489 4.640 -0.000 0.000 0.198 48 D C 1.694 178.000 176.300 0.011 0.000 0.982 48 D CA 0.813 54.819 54.000 0.011 0.000 0.828 48 D CB -0.405 40.441 40.800 0.077 0.000 0.967 48 D HN 0.206 nan 8.370 nan 0.000 0.464 49 Y N 1.466 121.736 120.300 -0.050 0.000 2.145 49 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 49 Y C 2.177 178.045 175.900 -0.052 0.000 1.145 49 Y CA 1.372 59.447 58.100 -0.042 0.000 1.148 49 Y CB -0.339 38.097 38.460 -0.039 0.000 0.981 49 Y HN -0.108 nan 8.280 nan 0.000 0.507 50 L N 0.078 121.343 121.223 0.070 0.000 2.042 50 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 50 L C 2.503 179.284 176.870 -0.148 0.000 1.076 50 L CA 1.834 56.659 54.840 -0.026 0.000 0.749 50 L CB -0.653 41.416 42.059 0.017 0.000 0.893 50 L HN 0.235 nan 8.230 nan 0.000 0.432 51 E N 0.200 120.256 120.200 -0.240 0.000 2.106 51 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 51 E C 2.026 178.549 176.600 -0.127 0.000 0.984 51 E CA 1.283 57.549 56.400 -0.224 0.000 0.806 51 E CB -0.072 29.436 29.700 -0.320 0.000 0.750 51 E HN 0.299 nan 8.360 nan 0.000 0.458 52 Q N 0.776 120.483 119.800 -0.155 0.000 2.020 52 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 52 Q C 1.774 177.672 176.000 -0.171 0.000 0.982 52 Q CA 1.934 57.646 55.803 -0.151 0.000 0.838 52 Q CB -0.166 28.463 28.738 -0.182 0.000 0.899 52 Q HN 0.063 nan 8.270 nan 0.000 0.423 53 K N -0.107 120.131 120.400 -0.271 0.000 2.362 53 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 53 K C 2.095 178.648 176.600 -0.079 0.000 1.046 53 K CA 0.922 57.086 56.287 -0.205 0.000 0.952 53 K CB -0.030 32.292 32.500 -0.298 0.000 0.753 53 K HN 0.153 nan 8.250 nan 0.000 0.466 54 S N 0.959 116.635 115.700 -0.040 0.000 2.395 54 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 54 S C 1.805 176.415 174.600 0.016 0.000 1.027 54 S CA 0.800 59.023 58.200 0.038 0.000 0.965 54 S CB 0.107 63.388 63.200 0.135 0.000 0.812 54 S HN 0.293 nan 8.310 nan 0.000 0.482 55 K N 1.050 121.446 120.400 -0.007 0.000 2.057 55 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 55 K C 1.316 177.910 176.600 -0.011 0.000 1.049 55 K CA 1.423 57.708 56.287 -0.003 0.000 0.931 55 K CB -0.190 32.305 32.500 -0.007 0.000 0.714 55 K HN 0.189 nan 8.250 nan 0.000 0.440 56 D N -0.631 119.753 120.400 -0.027 0.000 2.309 56 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 56 D C 1.079 177.372 176.300 -0.012 0.000 0.968 56 D CA 1.255 55.242 54.000 -0.021 0.000 0.882 56 D CB 0.009 40.788 40.800 -0.034 0.000 0.918 56 D HN 0.460 nan 8.370 nan 0.000 0.503 57 G N 0.463 109.253 108.800 -0.016 0.000 2.136 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 57 G C 0.929 175.815 174.900 -0.024 0.000 0.989 57 G CA 0.318 45.404 45.100 -0.023 0.000 0.682 57 G HN 0.275 nan 8.290 nan 0.000 0.522 58 E N -1.129 119.067 120.200 -0.006 0.000 2.140 58 E HA 0.222 4.572 4.350 -0.000 0.000 0.191 58 E C 1.238 177.891 176.600 0.089 0.000 0.973 58 E CA 1.424 57.856 56.400 0.052 0.000 0.829 58 E CB 0.195 29.938 29.700 0.072 0.000 0.781 58 E HN 0.955 nan 8.360 nan 0.000 0.466 59 L N -1.427 119.806 121.223 0.017 0.000 2.469 59 L HA 0.548 4.888 4.340 -0.000 0.000 0.256 59 L C -0.537 176.239 176.870 -0.157 0.000 1.006 59 L CA -1.319 53.520 54.840 -0.003 0.000 0.832 59 L CB 1.368 43.474 42.059 0.078 0.000 1.421 59 L HN -0.071 nan 8.230 nan 0.000 0.410 60 I N -0.110 120.309 120.570 -0.252 0.000 2.750 60 I HA 0.896 5.066 4.170 -0.000 0.000 0.308 60 I C -1.055 175.041 176.117 -0.035 0.000 1.016 60 I CA -0.965 60.105 61.300 -0.383 0.000 1.098 60 I CB 2.131 39.746 38.000 -0.641 0.000 1.279 60 I HN 0.765 nan 8.210 nan 0.000 0.454 61 I N 2.765 123.437 120.570 0.171 0.000 2.569 61 I HA 0.839 5.009 4.170 -0.000 0.000 0.290 61 I C -0.479 175.419 176.117 -0.365 0.000 1.088 61 I CA -0.000 61.291 61.300 -0.015 0.000 1.047 61 I CB 1.841 39.867 38.000 0.044 0.000 1.237 61 I HN 0.854 nan 8.210 nan 0.000 0.421 62 G N 5.853 114.169 108.800 -0.807 0.000 2.519 62 G HA2 0.541 4.501 3.960 -0.000 0.000 0.307 62 G HA3 0.541 4.501 3.960 -0.000 0.000 0.307 62 G C -1.986 172.572 174.900 -0.568 0.000 1.266 62 G CA -0.468 43.662 45.100 -1.615 0.000 0.970 62 G HN 0.449 nan 8.290 nan 0.000 0.481 63 W N 1.170 122.173 121.300 -0.495 0.000 2.417 63 W HA 0.556 5.216 4.660 -0.000 0.000 0.317 63 W C -0.454 176.021 176.519 -0.073 0.000 1.121 63 W CA -1.163 56.069 57.345 -0.188 0.000 1.208 63 W CB 1.507 30.885 29.460 -0.136 0.000 1.253 63 W HN 0.172 nan 8.180 nan 0.000 0.533 64 V N 2.810 122.898 119.914 0.290 0.000 2.495 64 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 64 V C -0.102 176.108 176.094 0.193 0.000 1.031 64 V CA -0.668 61.767 62.300 0.225 0.000 0.871 64 V CB 1.524 33.489 31.823 0.237 0.000 0.988 64 V HN 0.517 nan 8.190 nan 0.000 0.432 65 T N 2.382 117.016 114.554 0.134 0.000 3.393 65 T HA 0.430 4.780 4.350 -0.000 0.000 0.359 65 T C 0.874 175.618 174.700 0.073 0.000 1.380 65 T CA 0.249 62.415 62.100 0.109 0.000 1.132 65 T CB 1.456 70.362 68.868 0.064 0.000 1.284 65 T HN 0.859 nan 8.240 nan 0.000 0.477 66 G N 2.341 111.185 108.800 0.074 0.000 2.679 66 G HA2 0.141 4.101 3.960 -0.000 0.000 0.212 66 G HA3 0.141 4.101 3.960 -0.000 0.000 0.212 66 G C 0.721 175.643 174.900 0.037 0.000 1.137 66 G CA 0.201 45.336 45.100 0.057 0.000 0.787 66 G HN 0.713 nan 8.290 nan 0.000 0.534 67 S N -0.256 115.460 115.700 0.027 0.000 2.600 67 S HA 0.414 4.883 4.470 -0.000 0.000 0.265 67 S C 0.930 175.518 174.600 -0.020 0.000 1.325 67 S CA -0.186 58.012 58.200 -0.003 0.000 1.002 67 S CB 1.116 64.301 63.200 -0.026 0.000 0.921 67 S HN 0.561 nan 8.310 nan 0.000 0.554 68 S N 0.595 116.276 115.700 -0.031 0.000 2.655 68 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 68 S C 1.069 175.646 174.600 -0.039 0.000 1.240 68 S CA -0.514 57.669 58.200 -0.028 0.000 0.986 68 S CB 0.223 63.402 63.200 -0.035 0.000 0.985 68 S HN 0.506 nan 8.310 nan 0.000 0.562 69 I N 1.264 121.827 120.570 -0.012 0.000 2.439 69 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 69 I C 2.521 178.639 176.117 0.001 0.000 1.139 69 I CA 1.322 62.627 61.300 0.008 0.000 1.438 69 I CB -0.494 37.541 38.000 0.059 0.000 1.085 69 I HN 0.840 nan 8.210 nan 0.000 0.427 70 E N -0.544 119.655 120.200 -0.002 0.000 2.070 70 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 70 E C 2.284 178.862 176.600 -0.036 0.000 1.004 70 E CA 1.740 58.137 56.400 -0.004 0.000 0.805 70 E CB -0.320 29.373 29.700 -0.011 0.000 0.744 70 E HN 0.441 nan 8.360 nan 0.000 0.451 71 S N 0.350 116.013 115.700 -0.061 0.000 2.370 71 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 71 S C 1.990 176.497 174.600 -0.156 0.000 1.033 71 S CA 0.863 59.009 58.200 -0.090 0.000 1.011 71 S CB -0.115 63.038 63.200 -0.079 0.000 0.852 71 S HN 0.103 nan 8.310 nan 0.000 0.457 72 I N 1.654 122.102 120.570 -0.204 0.000 2.163 72 I HA -0.092 4.077 4.170 -0.000 0.000 0.243 72 I C 2.250 178.222 176.117 -0.242 0.000 1.085 72 I CA 0.910 61.989 61.300 -0.369 0.000 1.347 72 I CB -1.623 36.166 38.000 -0.352 0.000 1.044 72 I HN 0.314 nan 8.210 nan 0.000 0.408 73 L N 0.630 121.790 121.223 -0.105 0.000 1.990 73 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 73 L C 2.373 179.203 176.870 -0.068 0.000 1.072 73 L CA 1.938 56.749 54.840 -0.047 0.000 0.755 73 L CB -1.425 40.671 42.059 0.062 0.000 0.889 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 D N -0.293 120.062 120.400 -0.074 0.000 2.116 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 74 D C 1.387 177.591 176.300 -0.160 0.000 0.998 74 D CA 1.645 55.597 54.000 -0.081 0.000 0.836 74 D CB 0.021 40.778 40.800 -0.072 0.000 0.951 74 D HN 0.268 nan 8.370 nan 0.000 0.449 78 R N 1.010 121.448 120.500 -0.103 0.000 2.092 78 R HA 0.331 4.671 4.340 -0.000 0.000 0.231 78 R C 2.636 178.915 176.300 -0.035 0.000 1.119 78 R CA 2.218 58.303 56.100 -0.026 0.000 0.970 78 R CB -1.421 28.921 30.300 0.070 0.000 0.864 78 R HN 0.899 nan 8.270 nan 0.000 0.440 79 G N -0.070 108.630 108.800 -0.167 0.000 2.813 79 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 79 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 79 G C 0.432 175.159 174.900 -0.288 0.000 1.150 79 G CA 0.400 45.305 45.100 -0.325 0.000 0.785 79 G HN 0.660 nan 8.290 nan 0.000 0.535 80 K N -0.501 119.797 120.400 -0.170 0.000 3.150 80 K HA -0.168 4.152 4.320 -0.000 0.000 0.267 80 K C -0.511 176.291 176.600 0.337 0.000 1.028 80 K CA 0.050 56.390 56.287 0.088 0.000 0.753 80 K CB -1.780 30.804 32.500 0.139 0.000 1.288 80 K HN 0.240 nan 8.250 nan 0.000 0.473 81 F N 0.440 120.571 119.950 0.302 0.000 2.490 81 F HA 0.128 4.655 4.527 -0.000 0.000 0.336 81 F C 1.956 177.998 175.800 0.404 0.000 1.178 81 F CA -0.553 57.660 58.000 0.355 0.000 1.301 81 F CB 0.356 39.530 39.000 0.290 0.000 1.175 81 F HN -0.006 nan 8.300 nan 0.000 0.593 82 R N -0.101 120.748 120.500 0.580 0.000 2.307 82 R HA 0.170 4.510 4.340 -0.000 0.000 0.200 82 R C -0.890 175.444 176.300 0.056 0.000 0.893 82 R CA 0.193 56.455 56.100 0.269 0.000 1.042 82 R CB 0.325 30.681 30.300 0.093 0.000 1.059 82 R HN 0.487 nan 8.270 nan 0.000 0.530 83 Y N -0.879 119.547 120.300 0.210 0.000 2.499 83 Y HA 0.355 4.904 4.550 -0.000 0.000 0.347 83 Y C -0.263 175.533 175.900 -0.174 0.000 0.987 83 Y CA -1.313 56.823 58.100 0.061 0.000 1.044 83 Y CB 1.270 39.761 38.460 0.052 0.000 1.245 83 Y HN -0.253 nan 8.280 nan 0.000 0.461 84 F N 4.279 124.207 119.950 -0.038 0.000 2.371 84 F HA 0.409 4.936 4.527 -0.000 0.000 0.329 84 F C -1.783 173.682 175.800 -0.558 0.000 1.107 84 F CA -1.857 55.849 58.000 -0.490 0.000 1.137 84 F CB 0.528 39.152 39.000 -0.627 0.000 1.214 84 F HN 0.247 nan 8.300 nan 0.000 0.536 85 P HA 0.096 nan 4.420 nan 0.000 0.282 85 P C 0.352 177.409 177.300 -0.404 0.000 1.287 85 P CA -0.111 62.525 63.100 -0.773 0.000 0.792 85 P CB 0.827 31.684 31.700 -1.406 0.000 1.163 86 H N -0.426 118.550 119.070 -0.156 0.000 2.321 86 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 86 H C 0.853 176.351 175.328 0.283 0.000 1.087 86 H CA 1.577 57.689 56.048 0.106 0.000 1.319 86 H CB -0.317 29.546 29.762 0.168 0.000 1.379 86 H HN 0.469 nan 8.280 nan 0.000 0.501 87 F N -1.184 118.835 119.950 0.116 0.000 2.613 87 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 87 F C -1.246 174.531 175.800 -0.039 0.000 1.075 87 F CA -1.418 56.600 58.000 0.031 0.000 0.945 87 F CB 1.471 40.473 39.000 0.004 0.000 1.310 87 F HN -0.310 nan 8.300 nan 0.000 0.467 88 I N 2.449 123.067 120.570 0.080 0.000 2.436 88 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 88 I C -0.546 175.632 176.117 0.101 0.000 1.010 88 I CA -1.179 60.154 61.300 0.054 0.000 1.098 88 I CB 1.962 40.053 38.000 0.152 0.000 1.266 88 I HN 0.939 nan 8.210 nan 0.000 0.434 89 A N 5.317 128.216 122.820 0.132 0.000 2.260 89 A HA 0.696 5.016 4.320 -0.000 0.000 0.312 89 A C 0.056 177.673 177.584 0.055 0.000 1.321 89 A CA -0.230 51.847 52.037 0.066 0.000 0.928 89 A CB 0.419 19.478 19.000 0.098 0.000 1.158 89 A HN 0.761 nan 8.150 nan 0.000 0.542 90 S N 1.383 117.099 115.700 0.027 0.000 2.811 90 S HA 0.655 5.125 4.470 -0.000 0.000 0.311 90 S C -0.438 174.187 174.600 0.041 0.000 1.152 90 S CA -0.238 57.981 58.200 0.032 0.000 0.864 90 S CB 1.116 64.329 63.200 0.022 0.000 1.226 90 S HN 0.697 nan 8.310 nan 0.000 0.541 91 D N 0.656 121.075 120.400 0.031 0.000 2.705 91 D HA -0.127 4.513 4.640 -0.000 0.000 0.240 91 D C 0.000 176.327 176.300 0.044 0.000 1.137 91 D CA 0.927 54.945 54.000 0.030 0.000 0.677 91 D CB -1.482 39.337 40.800 0.032 0.000 1.049 91 D HN 0.874 nan 8.370 nan 0.000 0.427 92 L N -2.032 119.219 121.223 0.045 0.000 3.843 92 L HA -0.328 4.012 4.340 -0.000 0.000 0.411 92 L C 1.422 178.338 176.870 0.077 0.000 1.205 92 L CA 0.853 55.723 54.840 0.051 0.000 0.945 92 L CB -2.112 39.967 42.059 0.033 0.000 1.929 92 L HN 0.603 nan 8.230 nan 0.000 0.934 93 G N -1.294 107.569 108.800 0.104 0.000 2.159 93 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.256 93 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.256 93 G C 0.643 175.748 174.900 0.341 0.000 0.977 93 G CA 1.038 46.248 45.100 0.184 0.000 0.652 93 G HN 0.705 nan 8.290 nan 0.000 0.531 94 T N -2.967 111.721 114.554 0.223 0.000 3.100 94 T HA 0.483 4.833 4.350 -0.000 0.000 0.253 94 T C 0.484 175.367 174.700 0.304 0.000 1.118 94 T CA 1.194 63.425 62.100 0.220 0.000 1.058 94 T CB 0.768 69.674 68.868 0.064 0.000 0.953 94 T HN 0.462 nan 8.240 nan 0.000 0.515 95 E N 0.168 120.516 120.200 0.247 0.000 2.290 95 E HA 0.614 4.964 4.350 -0.000 0.000 0.274 95 E C -1.642 174.927 176.600 -0.052 0.000 0.889 95 E CA -0.659 55.818 56.400 0.129 0.000 0.760 95 E CB 1.598 31.331 29.700 0.056 0.000 1.206 95 E HN 0.362 nan 8.360 nan 0.000 0.419 96 I N 3.229 123.706 120.570 -0.155 0.000 2.406 96 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 96 I C -0.646 175.238 176.117 -0.389 0.000 0.999 96 I CA -0.645 60.466 61.300 -0.316 0.000 1.124 96 I CB 2.229 39.937 38.000 -0.488 0.000 1.289 96 I HN 0.408 nan 8.210 nan 0.000 0.441 97 T N 4.533 118.811 114.554 -0.459 0.000 2.886 97 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 97 T C -0.937 173.264 174.700 -0.833 0.000 1.012 97 T CA -0.611 61.133 62.100 -0.595 0.000 0.982 97 T CB 1.182 69.765 68.868 -0.474 0.000 1.018 97 T HN 0.140 nan 8.240 nan 0.000 0.451 98 Y N 1.099 121.076 120.300 -0.539 0.000 2.419 98 Y HA 0.683 5.233 4.550 -0.000 0.000 0.328 98 Y C -0.421 174.900 175.900 -0.966 0.000 1.162 98 Y CA -1.471 56.357 58.100 -0.454 0.000 1.174 98 Y CB 1.027 39.381 38.460 -0.177 0.000 1.228 98 Y HN 0.544 nan 8.280 nan 0.000 0.473 99 F N 1.483 121.382 119.950 -0.085 0.000 2.577 99 F HA 0.566 5.093 4.527 -0.000 0.000 0.344 99 F C -0.136 175.640 175.800 -0.040 0.000 1.145 99 F CA -0.619 57.184 58.000 -0.327 0.000 0.996 99 F CB 1.509 40.173 39.000 -0.561 0.000 1.248 99 F HN 0.482 nan 8.300 nan 0.000 0.447 100 S N 0.669 116.481 115.700 0.187 0.000 2.776 100 S HA 0.473 4.943 4.470 -0.000 0.000 0.292 100 S C 0.473 175.231 174.600 0.264 0.000 1.187 100 S CA -0.649 57.673 58.200 0.205 0.000 0.834 100 S CB 1.965 65.236 63.200 0.119 0.000 1.199 100 S HN 0.348 nan 8.310 nan 0.000 0.514 101 E N 0.714 120.999 120.200 0.143 0.000 2.028 101 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 101 E C 1.551 178.295 176.600 0.241 0.000 0.988 101 E CA 2.113 58.596 56.400 0.139 0.000 0.799 101 E CB -0.550 29.151 29.700 0.002 0.000 0.755 101 E HN 0.726 nan 8.360 nan 0.000 0.447 102 H N -0.264 118.868 119.070 0.102 0.000 2.428 102 H HA 0.184 4.740 4.556 -0.000 0.000 0.296 102 H C 0.407 175.781 175.328 0.077 0.000 1.062 102 H CA 1.063 57.155 56.048 0.073 0.000 1.350 102 H CB 0.096 29.886 29.762 0.047 0.000 1.403 102 H HN 0.125 nan 8.280 nan 0.000 0.533 103 N N 0.214 119.034 118.700 0.199 0.000 2.644 103 N HA 0.008 4.748 4.740 -0.000 0.000 0.313 103 N C -0.966 174.597 175.510 0.088 0.000 1.863 103 N CA -0.180 52.943 53.050 0.121 0.000 0.918 103 N CB 0.351 38.876 38.487 0.064 0.000 1.320 103 N HN 0.042 nan 8.380 nan 0.000 0.490 104 F N 1.182 121.133 119.950 0.002 0.000 2.543 104 F HA 0.236 4.763 4.527 -0.000 0.000 0.375 104 F C 1.581 177.303 175.800 -0.130 0.000 1.075 104 F CA 1.044 59.016 58.000 -0.047 0.000 1.225 104 F CB 0.529 39.549 39.000 0.033 0.000 1.099 104 F HN 0.496 nan 8.300 nan 0.000 0.561 105 G N 3.853 112.256 108.800 -0.661 0.000 2.143 105 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 105 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 105 G C 0.006 174.734 174.900 -0.285 0.000 0.991 105 G CA 0.239 45.052 45.100 -0.478 0.000 0.689 105 G HN 0.948 nan 8.290 nan 0.000 0.522 106 Q N 0.201 119.856 119.800 -0.242 0.000 2.286 106 Q HA 0.545 4.885 4.340 -0.000 0.000 0.257 106 Q C 0.476 176.424 176.000 -0.086 0.000 0.941 106 Q CA -0.295 55.460 55.803 -0.079 0.000 0.912 106 Q CB 0.504 29.253 28.738 0.019 0.000 1.192 106 Q HN 0.665 nan 8.270 nan 0.000 0.410 107 Q N 1.430 121.204 119.800 -0.044 0.000 2.299 107 Q HA 0.188 4.528 4.340 -0.000 0.000 0.246 107 Q C -0.666 175.380 176.000 0.076 0.000 0.935 107 Q CA -0.792 54.986 55.803 -0.042 0.000 0.887 107 Q CB 0.915 29.644 28.738 -0.015 0.000 1.223 107 Q HN 0.587 nan 8.270 nan 0.000 0.439 108 D N 1.848 122.292 120.400 0.074 0.000 2.346 108 D HA -0.017 4.623 4.640 -0.000 0.000 0.267 108 D C -0.020 176.392 176.300 0.188 0.000 1.320 108 D CA 0.098 54.241 54.000 0.239 0.000 0.951 108 D CB 0.409 41.369 40.800 0.266 0.000 1.079 108 D HN 0.546 nan 8.370 nan 0.000 0.509 109 N N 3.510 122.306 118.700 0.161 0.000 2.149 109 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 109 N C 1.875 177.463 175.510 0.130 0.000 1.019 109 N CA 1.720 54.841 53.050 0.117 0.000 0.857 109 N CB -0.195 38.345 38.487 0.089 0.000 0.997 109 N HN 0.585 nan 8.380 nan 0.000 0.426 110 K N 1.115 121.638 120.400 0.205 0.000 2.026 110 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 110 K C 1.886 178.591 176.600 0.175 0.000 1.048 110 K CA 1.289 57.718 56.287 0.237 0.000 0.929 110 K CB -1.690 31.037 32.500 0.379 0.000 0.713 110 K HN 0.441 nan 8.250 nan 0.000 0.439 111 W N 1.752 122.991 121.300 -0.102 0.000 2.338 111 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 111 W C 1.857 178.267 176.519 -0.182 0.000 1.212 111 W CA 2.129 59.235 57.345 -0.398 0.000 1.264 111 W CB -0.191 28.926 29.460 -0.572 0.000 1.142 111 W HN 0.537 nan 8.180 nan 0.000 0.512 112 N N 0.207 118.892 118.700 -0.025 0.000 2.120 112 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 112 N C 2.010 177.450 175.510 -0.117 0.000 1.024 112 N CA 2.544 55.553 53.050 -0.068 0.000 0.852 112 N CB -0.740 37.763 38.487 0.026 0.000 1.003 112 N HN -0.003 nan 8.380 nan 0.000 0.424 113 S N -0.231 115.425 115.700 -0.073 0.000 2.368 113 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 113 S C 2.038 176.563 174.600 -0.124 0.000 1.029 113 S CA 1.082 59.246 58.200 -0.060 0.000 0.988 113 S CB -0.451 62.745 63.200 -0.006 0.000 0.838 113 S HN 0.424 nan 8.310 nan 0.000 0.462 114 R N 1.637 122.011 120.500 -0.209 0.000 2.097 114 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 114 R C 2.135 178.195 176.300 -0.400 0.000 1.135 114 R CA 2.396 58.309 56.100 -0.313 0.000 0.934 114 R CB -1.172 28.849 30.300 -0.465 0.000 0.846 114 R HN 0.667 nan 8.270 nan 0.000 0.431 115 I N -0.853 119.355 120.570 -0.602 0.000 2.454 115 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 115 I C 1.421 177.427 176.117 -0.186 0.000 1.156 115 I CA 1.739 62.760 61.300 -0.465 0.000 1.433 115 I CB -0.799 36.875 38.000 -0.544 0.000 1.082 115 I HN 0.157 nan 8.210 nan 0.000 0.432 116 N N 0.810 119.444 118.700 -0.111 0.000 2.309 116 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 116 N C 0.182 175.717 175.510 0.042 0.000 1.018 116 N CA 0.534 53.602 53.050 0.030 0.000 0.876 116 N CB -0.227 38.273 38.487 0.023 0.000 0.972 116 N HN 0.559 nan 8.380 nan 0.000 0.434 117 E N -0.579 119.610 120.200 -0.018 0.000 2.415 117 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 117 E C 1.018 177.636 176.600 0.030 0.000 0.995 117 E CA 0.434 56.832 56.400 -0.004 0.000 0.915 117 E CB 0.499 30.181 29.700 -0.030 0.000 0.951 117 E HN 0.316 nan 8.360 nan 0.000 0.449 118 G N 2.788 111.615 108.800 0.045 0.000 2.184 118 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 118 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 118 G C -0.262 174.737 174.900 0.165 0.000 0.975 118 G CA 0.153 45.297 45.100 0.074 0.000 0.642 118 G HN 0.467 nan 8.290 nan 0.000 0.536 119 F N 2.570 122.515 119.950 -0.008 0.000 2.434 119 F HA 0.667 5.194 4.527 -0.000 0.000 0.355 119 F C 0.097 175.901 175.800 0.005 0.000 1.115 119 F CA -0.805 57.199 58.000 0.007 0.000 1.010 119 F CB 1.603 40.607 39.000 0.008 0.000 1.234 119 F HN 0.574 nan 8.300 nan 0.000 0.439 120 S N 4.306 119.754 115.700 -0.420 0.000 2.579 120 S HA 0.369 4.839 4.470 -0.000 0.000 0.272 120 S C 0.469 174.839 174.600 -0.382 0.000 1.141 120 S CA -0.922 57.063 58.200 -0.359 0.000 0.843 120 S CB 2.114 65.225 63.200 -0.149 0.000 1.122 120 S HN 0.710 nan 8.310 nan 0.000 0.468 121 K N 0.902 121.135 120.400 -0.279 0.000 2.032 121 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 121 K C 1.759 178.273 176.600 -0.143 0.000 1.048 121 K CA 1.948 58.118 56.287 -0.195 0.000 0.927 121 K CB -0.338 32.090 32.500 -0.119 0.000 0.712 121 K HN 0.771 nan 8.250 nan 0.000 0.441 122 E N 0.293 120.431 120.200 -0.105 0.000 2.097 122 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 122 E C 1.998 178.566 176.600 -0.053 0.000 1.000 122 E CA 1.370 57.732 56.400 -0.064 0.000 0.804 122 E CB 0.071 29.747 29.700 -0.041 0.000 0.740 122 E HN 0.256 nan 8.360 nan 0.000 0.454 123 K N 0.165 120.534 120.400 -0.051 0.000 2.097 123 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 123 K C 2.086 178.592 176.600 -0.156 0.000 1.049 123 K CA 1.016 57.321 56.287 0.030 0.000 0.933 123 K CB 0.081 32.630 32.500 0.082 0.000 0.717 123 K HN 0.008 nan 8.250 nan 0.000 0.442 124 V N 1.345 121.097 119.914 -0.271 0.000 2.488 124 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 124 V C 1.821 177.688 176.094 -0.378 0.000 1.046 124 V CA 1.562 63.573 62.300 -0.482 0.000 1.053 124 V CB -0.328 31.185 31.823 -0.517 0.000 0.679 124 V HN 0.320 nan 8.190 nan 0.000 0.458 125 E N 0.712 120.793 120.200 -0.198 0.000 2.085 125 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 125 E C 2.486 178.997 176.600 -0.148 0.000 0.994 125 E CA 1.891 58.216 56.400 -0.124 0.000 0.801 125 E CB -0.270 29.394 29.700 -0.060 0.000 0.743 125 E HN 0.680 nan 8.360 nan 0.000 0.453 126 K N 1.363 121.685 120.400 -0.130 0.000 2.103 126 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 126 K C 1.893 178.341 176.600 -0.254 0.000 1.052 126 K CA 1.140 57.379 56.287 -0.081 0.000 0.945 126 K CB -1.078 31.484 32.500 0.103 0.000 0.722 126 K HN 0.182 nan 8.250 nan 0.000 0.443 127 L N 0.373 121.233 121.223 -0.605 0.000 2.079 127 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 127 L C 2.392 178.993 176.870 -0.447 0.000 1.081 127 L CA 1.255 55.572 54.840 -0.871 0.000 0.752 127 L CB -0.143 41.306 42.059 -1.017 0.000 0.896 127 L HN 0.230 nan 8.230 nan 0.000 0.433 128 V N 0.543 120.228 119.914 -0.382 0.000 2.307 128 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 128 V C 3.157 179.170 176.094 -0.135 0.000 1.045 128 V CA 2.392 64.532 62.300 -0.266 0.000 1.024 128 V CB -0.994 30.652 31.823 -0.295 0.000 0.651 128 V HN 0.605 nan 8.190 nan 0.000 0.449 129 K N -0.123 120.205 120.400 -0.119 0.000 2.057 129 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 129 K C 2.076 178.649 176.600 -0.044 0.000 1.049 129 K CA 2.029 58.278 56.287 -0.063 0.000 0.931 129 K CB -0.893 31.568 32.500 -0.066 0.000 0.714 129 K HN 0.627 nan 8.250 nan 0.000 0.440 130 Q N -0.175 119.574 119.800 -0.084 0.000 2.096 130 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 130 Q C 2.201 178.088 176.000 -0.189 0.000 0.982 130 Q CA 1.663 57.402 55.803 -0.107 0.000 0.850 130 Q CB -0.307 28.389 28.738 -0.070 0.000 0.901 130 Q HN 0.604 nan 8.270 nan 0.000 0.422 131 L N -0.136 120.996 121.223 -0.152 0.000 2.046 131 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 131 L C 2.796 179.625 176.870 -0.067 0.000 1.077 131 L CA 1.456 56.226 54.840 -0.116 0.000 0.747 131 L CB -0.675 41.360 42.059 -0.040 0.000 0.896 131 L HN 0.475 nan 8.230 nan 0.000 0.432 132 H N 0.195 119.209 119.070 -0.094 0.000 2.321 132 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 132 H C 2.057 177.349 175.328 -0.061 0.000 1.087 132 H CA 2.137 58.152 56.048 -0.055 0.000 1.319 132 H CB 0.380 30.114 29.762 -0.047 0.000 1.379 132 H HN 0.361 nan 8.280 nan 0.000 0.501 133 E N 0.106 120.353 120.200 0.079 0.000 2.004 133 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 133 E C 2.263 178.824 176.600 -0.066 0.000 0.987 133 E CA 0.970 57.384 56.400 0.024 0.000 0.822 133 E CB -0.025 29.678 29.700 0.005 0.000 0.779 133 E HN 0.365 nan 8.360 nan 0.000 0.458 134 N N 0.049 118.642 118.700 -0.178 0.000 2.069 134 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 134 N C 1.222 176.672 175.510 -0.100 0.000 1.031 134 N CA 1.274 54.190 53.050 -0.223 0.000 0.852 134 N CB -0.165 38.066 38.487 -0.426 0.000 1.018 134 N HN 0.302 nan 8.380 nan 0.000 0.423 135 H N -0.691 118.371 119.070 -0.014 0.000 2.652 135 H HA 0.220 4.776 4.556 -0.000 0.000 0.274 135 H C 0.037 175.336 175.328 -0.047 0.000 1.021 135 H CA -0.384 55.647 56.048 -0.028 0.000 1.187 135 H CB -0.470 29.272 29.762 -0.033 0.000 1.505 135 H HN 0.200 nan 8.280 nan 0.000 0.530 136 N N 1.173 119.861 118.700 -0.020 0.000 2.699 136 N HA -0.196 4.544 4.740 -0.000 0.000 0.256 136 N C -0.390 175.061 175.510 -0.098 0.000 0.993 136 N CA 0.355 53.331 53.050 -0.122 0.000 0.759 136 N CB -1.004 37.429 38.487 -0.089 0.000 0.906 136 N HN 0.531 nan 8.380 nan 0.000 0.541 137 I N -0.476 120.063 120.570 -0.051 0.000 2.433 137 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 137 I C -0.880 175.252 176.117 0.024 0.000 1.001 137 I CA -1.007 60.319 61.300 0.044 0.000 1.119 137 I CB 1.336 39.392 38.000 0.094 0.000 1.289 137 I HN -0.056 nan 8.210 nan 0.000 0.438 138 L N 8.010 129.275 121.223 0.071 0.000 2.265 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 138 L C -1.230 175.695 176.870 0.092 0.000 1.033 138 L CA -0.445 54.438 54.840 0.071 0.000 0.814 138 L CB 1.100 43.176 42.059 0.028 0.000 1.203 138 L HN 0.597 nan 8.230 nan 0.000 0.423 139 L N 6.049 127.313 121.223 0.069 0.000 2.255 139 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 139 L C -0.047 176.861 176.870 0.064 0.000 1.046 139 L CA 0.038 54.906 54.840 0.047 0.000 0.816 139 L CB 0.627 42.649 42.059 -0.062 0.000 1.197 139 L HN 0.570 nan 8.230 nan 0.000 0.427 140 N N 5.798 124.401 118.700 -0.162 0.000 2.499 140 N HA 0.343 5.083 4.740 -0.000 0.000 0.281 140 N C -2.488 173.020 175.510 -0.004 0.000 1.098 140 N CA -1.339 51.577 53.050 -0.223 0.000 0.979 140 N CB 1.006 39.065 38.487 -0.715 0.000 1.121 140 N HN 0.291 nan 8.380 nan 0.000 0.466 141 P HA 0.032 nan 4.420 nan 0.000 0.271 141 P C -0.380 176.944 177.300 0.040 0.000 1.216 141 P CA -0.147 62.885 63.100 -0.113 0.000 0.771 141 P CB 0.728 32.357 31.700 -0.119 0.000 0.864 142 Q N 2.326 122.143 119.800 0.029 0.000 2.259 142 Q HA 0.395 4.735 4.340 -0.000 0.000 0.246 142 Q C -0.223 175.797 176.000 0.034 0.000 0.920 142 Q CA -0.165 55.743 55.803 0.175 0.000 0.895 142 Q CB 0.560 29.388 28.738 0.150 0.000 1.220 142 Q HN 0.563 nan 8.270 nan 0.000 0.439 143 T N 0.387 114.965 114.554 0.040 0.000 2.948 143 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 143 T C 0.590 175.277 174.700 -0.022 0.000 1.019 143 T CA -0.619 61.482 62.100 0.002 0.000 1.013 143 T CB 1.364 70.243 68.868 0.017 0.000 1.117 143 T HN 0.638 nan 8.240 nan 0.000 0.533 144 Q N -0.080 119.706 119.800 -0.023 0.000 2.297 144 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 144 Q C 1.836 177.823 176.000 -0.022 0.000 0.962 144 Q CA 1.124 56.911 55.803 -0.026 0.000 0.879 144 Q CB -0.728 27.998 28.738 -0.020 0.000 0.947 144 Q HN 0.787 nan 8.270 nan 0.000 0.462 145 L N -1.191 120.021 121.223 -0.018 0.000 2.017 145 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 145 L C 2.076 178.929 176.870 -0.027 0.000 1.073 145 L CA 1.340 56.169 54.840 -0.018 0.000 0.745 145 L CB -0.750 41.301 42.059 -0.014 0.000 0.894 145 L HN 0.405 nan 8.230 nan 0.000 0.432 146 G N 0.048 108.824 108.800 -0.040 0.000 2.744 146 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.211 146 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.211 146 G C 0.735 175.604 174.900 -0.052 0.000 1.143 146 G CA -0.261 44.803 45.100 -0.061 0.000 0.788 146 G HN 0.316 nan 8.290 nan 0.000 0.534 147 K N 1.657 122.032 120.400 -0.041 0.000 2.434 147 K HA -0.062 4.258 4.320 -0.000 0.000 0.266 147 K C 0.703 177.294 176.600 -0.016 0.000 1.096 147 K CA 0.938 57.204 56.287 -0.036 0.000 1.182 147 K CB 0.154 32.635 32.500 -0.032 0.000 0.813 147 K HN 0.080 nan 8.250 nan 0.000 0.490 148 S N 3.096 118.796 115.700 0.000 0.000 2.738 148 S HA 0.285 4.755 4.470 -0.000 0.000 0.227 148 S C 0.896 175.530 174.600 0.056 0.000 1.311 148 S CA 0.004 58.222 58.200 0.030 0.000 1.249 148 S CB 0.373 63.611 63.200 0.062 0.000 1.030 148 S HN 1.139 nan 8.310 nan 0.000 0.512 149 R N -0.690 119.837 120.500 0.045 0.000 3.953 149 R HA -0.240 4.100 4.340 -0.000 0.000 0.448 149 R C 0.035 176.412 176.300 0.129 0.000 1.016 149 R CA 1.819 57.958 56.100 0.066 0.000 1.398 149 R CB -2.958 27.378 30.300 0.060 0.000 2.021 149 R HN 1.573 nan 8.270 nan 0.000 0.538 150 Y N -0.501 119.758 120.300 -0.069 0.000 2.287 150 Y HA 0.518 5.068 4.550 -0.000 0.000 0.321 150 Y C -0.803 174.978 175.900 -0.198 0.000 1.173 150 Y CA -1.630 56.381 58.100 -0.148 0.000 1.124 150 Y CB 1.489 39.815 38.460 -0.223 0.000 1.201 150 Y HN 0.193 nan 8.280 nan 0.000 0.421 151 K N 6.768 126.883 120.400 -0.475 0.000 2.237 151 K HA 0.114 4.434 4.320 -0.000 0.000 0.283 151 K C -0.319 175.801 176.600 -0.799 0.000 1.080 151 K CA 0.195 56.206 56.287 -0.459 0.000 0.965 151 K CB -0.297 32.082 32.500 -0.202 0.000 1.098 151 K HN 0.846 nan 8.250 nan 0.000 0.434 152 H N 2.795 121.483 119.070 -0.638 0.000 2.757 152 H HA -0.025 4.531 4.556 -0.000 0.000 0.370 152 H C 1.126 176.327 175.328 -0.212 0.000 1.172 152 H CA -0.031 55.745 56.048 -0.453 0.000 1.426 152 H CB 0.906 30.565 29.762 -0.172 0.000 1.438 152 H HN 0.538 nan 8.280 nan 0.000 0.612 153 N N 0.988 119.722 118.700 0.056 0.000 2.039 153 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 153 N C 0.028 175.353 175.510 -0.310 0.000 1.044 153 N CA 1.350 54.368 53.050 -0.054 0.000 0.847 153 N CB 0.056 38.733 38.487 0.316 0.000 1.030 153 N HN 0.322 nan 8.380 nan 0.000 0.422 154 F N -1.904 118.145 119.950 0.166 0.000 2.675 154 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 154 F C -0.819 175.100 175.800 0.198 0.000 1.106 154 F CA -1.380 56.711 58.000 0.152 0.000 0.970 154 F CB 1.429 40.511 39.000 0.136 0.000 1.385 154 F HN -0.079 nan 8.300 nan 0.000 0.489 155 Y N -0.551 119.913 120.300 0.274 0.000 2.534 155 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 155 Y C -2.033 174.003 175.900 0.227 0.000 1.031 155 Y CA -1.907 56.300 58.100 0.179 0.000 1.022 155 Y CB 0.892 39.401 38.460 0.083 0.000 1.292 155 Y HN 0.579 nan 8.280 nan 0.000 0.459 156 Y N 3.669 124.089 120.300 0.199 0.000 2.353 156 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 156 Y C -0.041 175.998 175.900 0.232 0.000 0.972 156 Y CA -0.662 57.511 58.100 0.122 0.000 1.157 156 Y CB 1.168 39.691 38.460 0.107 0.000 1.157 156 Y HN 0.868 nan 8.280 nan 0.000 0.495 157 Q N 5.719 125.305 119.800 -0.356 0.000 2.304 157 Q HA 0.107 4.447 4.340 -0.000 0.000 0.260 157 Q C 0.101 175.867 176.000 -0.390 0.000 0.965 157 Q CA -0.425 55.272 55.803 -0.177 0.000 0.898 157 Q CB 0.750 29.446 28.738 -0.070 0.000 1.196 157 Q HN 0.880 nan 8.270 nan 0.000 0.402 166 K N 2.551 122.898 120.400 -0.088 0.000 2.063 166 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 166 K C 1.245 177.760 176.600 -0.142 0.000 1.048 166 K CA 2.214 58.443 56.287 -0.096 0.000 0.928 166 K CB -0.344 32.116 32.500 -0.065 0.000 0.713 166 K HN 0.298 nan 8.250 nan 0.000 0.442 167 N N 0.480 119.084 118.700 -0.160 0.000 2.398 167 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 167 N C 1.761 177.073 175.510 -0.330 0.000 1.122 167 N CA 0.007 52.937 53.050 -0.200 0.000 0.866 167 N CB 0.111 38.528 38.487 -0.118 0.000 0.970 167 N HN 0.168 nan 8.380 nan 0.000 0.462 168 L N 1.214 122.205 121.223 -0.387 0.000 2.023 168 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 168 L C 2.445 179.153 176.870 -0.271 0.000 1.073 168 L CA 1.048 55.628 54.840 -0.434 0.000 0.745 168 L CB -0.385 41.377 42.059 -0.495 0.000 0.900 168 L HN 0.145 nan 8.230 nan 0.000 0.435 169 L N -0.813 120.286 121.223 -0.207 0.000 2.129 169 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 169 L C 2.634 179.420 176.870 -0.140 0.000 1.087 169 L CA 1.180 55.933 54.840 -0.145 0.000 0.757 169 L CB -0.802 41.188 42.059 -0.116 0.000 0.896 169 L HN 0.420 nan 8.230 nan 0.000 0.434 170 A N 0.498 123.213 122.820 -0.175 0.000 1.917 170 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 170 A C 2.134 179.655 177.584 -0.104 0.000 1.182 170 A CA 1.765 53.686 52.037 -0.193 0.000 0.633 170 A CB -0.629 18.228 19.000 -0.237 0.000 0.819 170 A HN 0.401 nan 8.150 nan 0.000 0.448 171 I N -0.829 119.673 120.570 -0.114 0.000 2.179 171 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 171 I C 2.510 178.615 176.117 -0.020 0.000 1.088 171 I CA 1.754 63.017 61.300 -0.062 0.000 1.357 171 I CB -0.579 37.345 38.000 -0.126 0.000 1.051 171 I HN 0.440 nan 8.210 nan 0.000 0.409 172 E N 1.026 121.194 120.200 -0.053 0.000 2.150 172 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 172 E C 2.501 179.105 176.600 0.007 0.000 0.985 172 E CA 1.508 57.896 56.400 -0.019 0.000 0.814 172 E CB -0.074 29.601 29.700 -0.042 0.000 0.752 172 E HN 0.496 nan 8.360 nan 0.000 0.466 173 K N 1.371 121.763 120.400 -0.013 0.000 1.991 173 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 173 K C 1.814 178.452 176.600 0.063 0.000 1.049 173 K CA 1.819 58.107 56.287 0.003 0.000 0.932 173 K CB -1.284 31.187 32.500 -0.048 0.000 0.717 173 K HN 0.173 nan 8.250 nan 0.000 0.441 174 I N 0.286 120.912 120.570 0.094 0.000 2.614 174 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 174 I C 2.598 178.827 176.117 0.186 0.000 1.189 174 I CA 0.599 62.000 61.300 0.169 0.000 1.462 174 I CB -0.812 37.277 38.000 0.147 0.000 1.092 174 I HN 0.353 nan 8.210 nan 0.000 0.442 175 C N 1.148 120.529 119.300 0.135 0.000 2.436 175 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 175 C C 2.792 177.879 174.990 0.162 0.000 1.241 175 C CA 0.751 59.868 59.018 0.164 0.000 1.721 175 C CB -0.809 27.035 27.740 0.174 0.000 2.043 175 C HN 0.504 nan 8.230 nan 0.000 0.472 176 E N 0.605 120.873 120.200 0.113 0.000 2.086 176 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 176 E C 2.018 178.677 176.600 0.099 0.000 1.027 176 E CA 1.671 58.123 56.400 0.088 0.000 0.830 176 E CB -0.668 29.067 29.700 0.058 0.000 0.751 176 E HN 0.733 nan 8.360 nan 0.000 0.456 177 E N -0.563 119.711 120.200 0.124 0.000 2.077 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 177 E C 1.741 178.391 176.600 0.084 0.000 0.989 177 E CA 0.826 57.287 56.400 0.101 0.000 0.800 177 E CB -0.103 29.677 29.700 0.133 0.000 0.746 177 E HN 0.342 nan 8.360 nan 0.000 0.452 178 Y N -0.580 119.735 120.300 0.026 0.000 2.546 178 Y HA 0.117 4.667 4.550 -0.000 0.000 0.287 178 Y C 1.252 177.171 175.900 0.030 0.000 1.158 178 Y CA 0.559 58.669 58.100 0.017 0.000 1.307 178 Y CB 0.888 39.350 38.460 0.004 0.000 1.036 178 Y HN 0.256 nan 8.280 nan 0.000 0.532 179 G N 0.642 109.534 108.800 0.154 0.000 2.212 179 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.255 179 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.255 179 G C -0.542 174.444 174.900 0.144 0.000 1.062 179 G CA 0.247 45.413 45.100 0.110 0.000 0.815 179 G HN 0.177 nan 8.290 nan 0.000 0.497 180 V N -0.888 119.129 119.914 0.171 0.000 3.130 180 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 180 V C 0.196 176.382 176.094 0.154 0.000 1.158 180 V CA 0.034 62.450 62.300 0.194 0.000 1.029 180 V CB 2.206 34.196 31.823 0.277 0.000 1.057 180 V HN 0.601 nan 8.190 nan 0.000 0.436 181 S N 0.531 116.309 115.700 0.131 0.000 2.638 181 S HA 0.895 5.365 4.470 -0.000 0.000 0.302 181 S C -1.445 173.237 174.600 0.137 0.000 1.096 181 S CA -0.434 57.821 58.200 0.090 0.000 0.953 181 S CB 1.906 65.113 63.200 0.010 0.000 1.107 181 S HN 0.754 nan 8.310 nan 0.000 0.503 182 V N 2.336 122.279 119.914 0.048 0.000 3.049 182 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 182 V C -1.555 174.504 176.094 -0.059 0.000 1.148 182 V CA -0.771 61.490 62.300 -0.065 0.000 0.990 182 V CB 2.373 34.096 31.823 -0.166 0.000 1.039 182 V HN 0.960 nan 8.190 nan 0.000 0.430 183 N N 4.203 122.859 118.700 -0.073 0.000 2.524 183 N HA 0.605 5.345 4.740 -0.000 0.000 0.261 183 N C -1.127 174.378 175.510 -0.009 0.000 0.998 183 N CA -0.377 52.669 53.050 -0.005 0.000 0.915 183 N CB 0.953 39.472 38.487 0.053 0.000 1.187 183 N HN 0.623 nan 8.380 nan 0.000 0.507 184 I N 1.968 122.534 120.570 -0.006 0.000 2.525 184 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 184 I C -0.312 175.859 176.117 0.091 0.000 0.992 184 I CA -0.881 60.428 61.300 0.015 0.000 1.162 184 I CB 1.640 39.612 38.000 -0.048 0.000 1.332 184 I HN 0.439 nan 8.210 nan 0.000 0.458 185 N N 3.585 122.374 118.700 0.149 0.000 2.396 185 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 185 N C -1.111 174.506 175.510 0.177 0.000 1.218 185 N CA -0.811 52.336 53.050 0.161 0.000 0.812 185 N CB 2.864 41.412 38.487 0.101 0.000 1.592 185 N HN 0.517 nan 8.380 nan 0.000 0.480 186 R N 0.575 121.105 120.500 0.050 0.000 2.594 186 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 186 R C -0.276 175.909 176.300 -0.191 0.000 1.074 186 R CA -0.145 55.763 56.100 -0.320 0.000 1.105 186 R CB 0.362 30.478 30.300 -0.307 0.000 1.008 186 R HN 0.555 nan 8.270 nan 0.000 0.472 187 C N 3.298 122.452 119.300 -0.245 0.000 2.662 187 C HA 0.057 4.517 4.460 -0.000 0.000 0.420 187 C C 0.594 175.529 174.990 -0.091 0.000 1.314 187 C CA -0.536 58.403 59.018 -0.131 0.000 1.963 187 C CB -0.333 27.330 27.740 -0.128 0.000 2.686 187 C HN 0.687 nan 8.230 nan 0.000 0.609 188 N N 3.768 122.445 118.700 -0.038 0.000 2.422 188 N HA 0.226 4.966 4.740 -0.000 0.000 0.264 188 N C -1.091 174.404 175.510 -0.026 0.000 1.063 188 N CA -1.989 51.049 53.050 -0.021 0.000 0.959 188 N CB 1.161 39.654 38.487 0.011 0.000 1.087 188 N HN 0.380 nan 8.380 nan 0.000 0.483 189 P HA -0.135 nan 4.420 nan 0.000 0.221 189 P C 1.379 178.668 177.300 -0.018 0.000 1.145 189 P CA 0.866 63.949 63.100 -0.028 0.000 0.795 189 P CB 0.443 32.127 31.700 -0.025 0.000 0.775 190 L N -1.101 120.116 121.223 -0.010 0.000 2.549 190 L HA -0.024 4.316 4.340 -0.000 0.000 0.229 190 L C 2.227 179.096 176.870 -0.002 0.000 1.158 190 L CA 0.695 55.533 54.840 -0.004 0.000 0.842 190 L CB -0.503 41.557 42.059 0.002 0.000 0.952 190 L HN -0.033 nan 8.230 nan 0.000 0.452 191 A N -1.105 121.713 122.820 -0.004 0.000 2.195 191 A HA 0.293 4.613 4.320 -0.000 0.000 0.210 191 A C 1.776 179.346 177.584 -0.023 0.000 1.165 191 A CA 0.722 52.756 52.037 -0.004 0.000 0.806 191 A CB -0.092 18.912 19.000 0.007 0.000 0.847 191 A HN 0.457 nan 8.150 nan 0.000 0.482 192 G N -0.316 108.467 108.800 -0.028 0.000 2.176 192 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 192 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 192 G C -0.214 174.654 174.900 -0.053 0.000 0.979 192 G CA 0.355 45.433 45.100 -0.036 0.000 0.641 192 G HN 0.553 nan 8.290 nan 0.000 0.530 193 D N 1.451 121.812 120.400 -0.065 0.000 2.354 193 D HA 0.518 5.158 4.640 -0.000 0.000 0.247 193 D C -1.977 174.279 176.300 -0.074 0.000 1.138 193 D CA -0.964 52.982 54.000 -0.090 0.000 0.958 193 D CB 0.656 41.387 40.800 -0.114 0.000 1.144 193 D HN 0.112 nan 8.370 nan 0.000 0.458 194 P HA 0.038 nan 4.420 nan 0.000 0.268 194 P C -0.050 177.207 177.300 -0.073 0.000 1.204 194 P CA 0.064 63.131 63.100 -0.055 0.000 0.768 194 P CB 0.581 32.257 31.700 -0.039 0.000 0.842 195 E N 0.947 121.106 120.200 -0.067 0.000 2.265 195 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 195 E C 0.136 176.654 176.600 -0.137 0.000 0.996 195 E CA 1.192 57.537 56.400 -0.092 0.000 0.832 195 E CB -0.118 29.546 29.700 -0.060 0.000 0.756 195 E HN 0.552 nan 8.360 nan 0.000 0.491 196 D N -0.323 120.023 120.400 -0.090 0.000 2.342 196 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 196 D C -0.192 176.095 176.300 -0.022 0.000 1.101 196 D CA 0.065 54.027 54.000 -0.063 0.000 0.837 196 D CB 0.573 41.394 40.800 0.035 0.000 0.938 196 D HN -0.117 nan 8.370 nan 0.000 0.508 197 S N -0.286 115.366 115.700 -0.079 0.000 2.686 197 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 197 S C -0.527 174.007 174.600 -0.110 0.000 1.194 197 S CA -0.405 57.830 58.200 0.058 0.000 0.990 197 S CB 0.760 63.995 63.200 0.058 0.000 1.029 197 S HN 0.104 nan 8.310 nan 0.000 0.560 198 Y N -0.471 119.931 120.300 0.171 0.000 2.504 198 Y HA 0.312 4.862 4.550 -0.000 0.000 0.344 198 Y C -0.648 175.287 175.900 0.059 0.000 1.023 198 Y CA -1.045 57.116 58.100 0.102 0.000 1.020 198 Y CB 1.501 40.029 38.460 0.113 0.000 1.282 198 Y HN 0.475 nan 8.280 nan 0.000 0.454 199 D N 2.492 122.913 120.400 0.034 0.000 2.232 199 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 199 D C -0.970 175.261 176.300 -0.115 0.000 1.093 199 D CA -0.069 53.786 54.000 -0.241 0.000 0.845 199 D CB 2.238 42.444 40.800 -0.989 0.000 1.124 199 D HN 0.150 nan 8.370 nan 0.000 0.467 200 V N 3.053 122.971 119.914 0.006 0.000 2.540 200 V HA 0.339 4.459 4.120 -0.000 0.000 0.302 200 V C -0.295 175.826 176.094 0.046 0.000 1.035 200 V CA -0.798 61.500 62.300 -0.004 0.000 0.873 200 V CB 2.269 34.068 31.823 -0.040 0.000 0.992 200 V HN 0.408 nan 8.190 nan 0.000 0.428 201 D N 3.230 123.600 120.400 -0.051 0.000 2.780 201 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 201 D C -1.154 175.053 176.300 -0.155 0.000 1.135 201 D CA -0.195 53.832 54.000 0.045 0.000 0.859 201 D CB 2.554 43.495 40.800 0.235 0.000 1.530 201 D HN 0.261 nan 8.370 nan 0.000 0.493 202 F N 1.823 121.944 119.950 0.285 0.000 2.415 202 F HA 0.474 5.001 4.527 -0.000 0.000 0.348 202 F C 0.795 176.728 175.800 0.221 0.000 1.119 202 F CA -0.742 57.420 58.000 0.269 0.000 1.069 202 F CB 0.984 40.203 39.000 0.365 0.000 1.124 202 F HN 0.172 nan 8.300 nan 0.000 0.472 203 I N 0.347 120.987 120.570 0.117 0.000 3.174 203 I HA 0.727 4.897 4.170 -0.000 0.000 0.313 203 I C -2.998 172.703 176.117 -0.692 0.000 1.155 203 I CA -3.121 57.961 61.300 -0.362 0.000 0.977 203 I CB 2.185 40.100 38.000 -0.142 0.000 1.248 203 I HN 0.170 nan 8.210 nan 0.000 0.453 204 P HA 0.326 nan 4.420 nan 0.000 0.272 204 P C -0.464 176.708 177.300 -0.212 0.000 1.230 204 P CA -0.064 62.691 63.100 -0.576 0.000 0.788 204 P CB 0.891 32.314 31.700 -0.463 0.000 0.949 205 I N 0.458 120.967 120.570 -0.102 0.000 3.110 205 I HA 0.415 4.585 4.170 -0.000 0.000 0.314 205 I C 0.875 176.961 176.117 -0.051 0.000 1.020 205 I CA 0.134 61.412 61.300 -0.037 0.000 1.169 205 I CB 0.414 38.420 38.000 0.010 0.000 1.437 205 I HN 0.650 nan 8.210 nan 0.000 0.595 206 G N 1.837 110.628 108.800 -0.015 0.000 2.256 206 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.272 206 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.272 206 G C 0.236 175.155 174.900 0.032 0.000 1.076 206 G CA 0.446 45.541 45.100 -0.010 0.000 0.882 206 G HN 0.841 nan 8.290 nan 0.000 0.497 207 T N -2.222 112.383 114.554 0.085 0.000 3.200 207 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 207 T C 1.216 176.016 174.700 0.167 0.000 1.009 207 T CA 0.532 62.744 62.100 0.186 0.000 0.907 207 T CB 1.160 70.100 68.868 0.119 0.000 1.120 207 T HN 1.376 nan 8.240 nan 0.000 0.534 208 G N 1.289 110.166 108.800 0.129 0.000 2.441 208 G HA2 0.276 4.236 3.960 -0.000 0.000 0.243 208 G HA3 0.276 4.236 3.960 -0.000 0.000 0.243 208 G C 0.678 175.627 174.900 0.081 0.000 1.281 208 G CA -0.656 44.497 45.100 0.089 0.000 0.854 208 G HN 0.328 nan 8.290 nan 0.000 0.560 209 K N 1.207 121.630 120.400 0.038 0.000 2.152 209 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 209 K C 2.402 178.964 176.600 -0.063 0.000 1.048 209 K CA 1.533 57.815 56.287 -0.008 0.000 0.933 209 K CB 0.007 32.502 32.500 -0.009 0.000 0.721 209 K HN 0.706 nan 8.250 nan 0.000 0.447 210 N N 1.329 120.008 118.700 -0.035 0.000 2.223 210 N HA -0.228 4.512 4.740 -0.000 0.000 0.185 210 N C 1.174 176.686 175.510 0.003 0.000 1.016 210 N CA 1.465 54.489 53.050 -0.045 0.000 0.863 210 N CB -0.273 38.207 38.487 -0.013 0.000 0.983 210 N HN 0.392 nan 8.380 nan 0.000 0.429 211 E N 0.467 120.713 120.200 0.078 0.000 2.152 211 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 211 E C 2.102 178.823 176.600 0.201 0.000 0.983 211 E CA 0.445 56.959 56.400 0.191 0.000 0.818 211 E CB -0.032 29.834 29.700 0.278 0.000 0.758 211 E HN 0.364 nan 8.360 nan 0.000 0.467 212 I N 0.654 121.235 120.570 0.017 0.000 2.179 212 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 212 I C 2.310 178.410 176.117 -0.029 0.000 1.088 212 I CA 0.845 62.045 61.300 -0.167 0.000 1.357 212 I CB -0.256 37.617 38.000 -0.212 0.000 1.051 212 I HN -0.022 nan 8.210 nan 0.000 0.409 213 V N 0.548 120.318 119.914 -0.239 0.000 2.255 213 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 213 V C 2.511 178.607 176.094 0.003 0.000 1.051 213 V CA 2.680 64.714 62.300 -0.443 0.000 1.018 213 V CB -1.132 30.328 31.823 -0.606 0.000 0.641 213 V HN 0.492 nan 8.190 nan 0.000 0.445 214 T N -0.502 114.078 114.554 0.044 0.000 2.788 214 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 214 T C 0.704 175.508 174.700 0.173 0.000 1.044 214 T CA 1.057 63.223 62.100 0.110 0.000 1.139 214 T CB -0.342 68.592 68.868 0.111 0.000 0.867 214 T HN 0.355 nan 8.240 nan 0.000 0.454 218 E N 1.215 121.401 120.200 -0.023 0.000 2.107 218 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 218 E C 1.609 178.098 176.600 -0.184 0.000 0.982 218 E CA 1.356 57.705 56.400 -0.085 0.000 0.809 218 E CB 0.240 29.890 29.700 -0.082 0.000 0.756 218 E HN 0.185 nan 8.360 nan 0.000 0.459 219 K N 0.700 120.892 120.400 -0.347 0.000 2.044 219 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 219 K C 1.314 177.649 176.600 -0.442 0.000 1.049 219 K CA 1.586 57.580 56.287 -0.488 0.000 0.927 219 K CB -0.345 31.741 32.500 -0.690 0.000 0.713 219 K HN 0.142 nan 8.250 nan 0.000 0.443 220 Y N 0.082 120.300 120.300 -0.137 0.000 2.466 220 Y HA 0.228 4.778 4.550 -0.000 0.000 0.272 220 Y C -0.209 175.675 175.900 -0.026 0.000 1.169 220 Y CA 0.165 58.216 58.100 -0.082 0.000 1.285 220 Y CB -0.306 38.100 38.460 -0.090 0.000 1.078 220 Y HN 0.180 nan 8.280 nan 0.000 0.523 221 N N 1.129 119.867 118.700 0.063 0.000 2.537 221 N HA -0.183 4.557 4.740 -0.000 0.000 0.286 221 N C -1.818 173.727 175.510 0.057 0.000 1.245 221 N CA 0.315 53.390 53.050 0.042 0.000 0.704 221 N CB -0.889 37.611 38.487 0.021 0.000 0.910 221 N HN 0.238 nan 8.380 nan 0.000 0.542 222 L N 0.946 122.206 121.223 0.061 0.000 2.493 222 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 222 L C 0.106 177.010 176.870 0.057 0.000 0.954 222 L CA -1.180 53.690 54.840 0.050 0.000 0.844 222 L CB 1.795 43.893 42.059 0.064 0.000 1.302 222 L HN 0.503 nan 8.230 nan 0.000 0.405 223 N N -0.296 118.429 118.700 0.042 0.000 2.379 223 N HA 0.210 4.950 4.740 -0.000 0.000 0.260 223 N C 0.725 176.278 175.510 0.073 0.000 1.254 223 N CA -0.213 52.867 53.050 0.049 0.000 0.958 223 N CB 0.351 38.858 38.487 0.034 0.000 1.208 223 N HN 0.545 nan 8.380 nan 0.000 0.532 224 T N -0.787 113.809 114.554 0.070 0.000 2.653 224 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 224 T C 1.306 176.066 174.700 0.099 0.000 1.035 224 T CA 1.963 64.112 62.100 0.081 0.000 1.154 224 T CB -0.604 68.298 68.868 0.056 0.000 0.862 224 T HN 0.804 nan 8.240 nan 0.000 0.441 225 E N 1.406 121.657 120.200 0.086 0.000 2.209 225 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 225 E C 1.784 178.484 176.600 0.166 0.000 0.993 225 E CA 0.952 57.414 56.400 0.105 0.000 0.819 225 E CB -0.095 29.653 29.700 0.080 0.000 0.745 225 E HN 0.358 nan 8.360 nan 0.000 0.477 226 R N 0.414 121.005 120.500 0.152 0.000 2.320 226 R HA 0.234 4.574 4.340 -0.000 0.000 0.211 226 R C 0.085 176.565 176.300 0.301 0.000 0.931 226 R CA 0.565 56.793 56.100 0.214 0.000 1.071 226 R CB 0.427 30.731 30.300 0.007 0.000 1.025 226 R HN 0.091 nan 8.270 nan 0.000 0.495 227 A N 1.413 124.384 122.820 0.251 0.000 2.271 227 A HA 0.619 4.939 4.320 -0.000 0.000 0.317 227 A C -0.206 177.518 177.584 0.233 0.000 1.245 227 A CA -0.556 51.655 52.037 0.289 0.000 0.857 227 A CB 0.641 19.830 19.000 0.315 0.000 1.175 227 A HN 0.110 nan 8.150 nan 0.000 0.512 228 I N 1.482 122.182 120.570 0.217 0.000 2.562 228 I HA 0.725 4.895 4.170 -0.000 0.000 0.301 228 I C 0.385 176.550 176.117 0.079 0.000 1.003 228 I CA -0.265 61.079 61.300 0.074 0.000 1.127 228 I CB 2.251 40.247 38.000 -0.008 0.000 1.304 228 I HN 0.744 nan 8.210 nan 0.000 0.446 229 A N 4.677 127.408 122.820 -0.149 0.000 2.574 229 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 229 A C -1.682 175.661 177.584 -0.402 0.000 1.062 229 A CA -0.378 51.604 52.037 -0.093 0.000 0.686 229 A CB 1.039 20.083 19.000 0.074 0.000 1.285 229 A HN 0.442 nan 8.150 nan 0.000 0.403 230 F N 0.724 120.796 119.950 0.203 0.000 2.529 230 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 230 F C 0.767 176.638 175.800 0.118 0.000 1.118 230 F CA -0.052 58.042 58.000 0.156 0.000 0.915 230 F CB 2.750 41.829 39.000 0.131 0.000 1.161 230 F HN 0.907 nan 8.300 nan 0.000 0.445 231 G N 0.953 109.902 108.800 0.248 0.000 2.766 231 G HA2 0.459 4.419 3.960 -0.000 0.000 0.288 231 G HA3 0.459 4.419 3.960 -0.000 0.000 0.288 231 G C -0.803 174.160 174.900 0.105 0.000 1.408 231 G CA -0.466 44.723 45.100 0.148 0.000 0.852 231 G HN 0.564 nan 8.290 nan 0.000 0.487 232 D N -2.343 118.095 120.400 0.063 0.000 2.331 232 D HA 0.074 4.713 4.640 -0.000 0.000 0.300 232 D C 1.126 177.436 176.300 0.018 0.000 1.090 232 D CA 0.828 54.844 54.000 0.027 0.000 0.905 232 D CB 0.423 41.226 40.800 0.005 0.000 1.600 232 D HN 0.526 nan 8.370 nan 0.000 0.511 233 S N -0.521 115.195 115.700 0.027 0.000 2.766 233 S HA 0.561 5.031 4.470 -0.000 0.000 0.307 233 S C 1.518 176.128 174.600 0.017 0.000 1.121 233 S CA -0.014 58.200 58.200 0.024 0.000 0.980 233 S CB 1.276 64.496 63.200 0.034 0.000 1.159 233 S HN 0.091 nan 8.310 nan 0.000 0.546 234 G N 1.510 110.321 108.800 0.017 0.000 2.422 234 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 234 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 234 G C 1.206 176.110 174.900 0.007 0.000 1.146 234 G CA 0.929 46.036 45.100 0.011 0.000 0.769 234 G HN 0.896 nan 8.290 nan 0.000 0.547 235 N N 0.876 119.587 118.700 0.018 0.000 2.515 235 N HA -0.026 4.714 4.740 -0.000 0.000 0.191 235 N C 0.346 175.866 175.510 0.017 0.000 1.182 235 N CA 0.876 53.939 53.050 0.021 0.000 0.879 235 N CB -0.093 38.414 38.487 0.034 0.000 0.984 235 N HN 0.189 nan 8.380 nan 0.000 0.453 236 D N -0.121 120.282 120.400 0.006 0.000 2.369 236 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 236 D C 1.706 177.966 176.300 -0.067 0.000 1.077 236 D CA -0.035 53.961 54.000 -0.007 0.000 0.842 236 D CB 0.659 41.470 40.800 0.018 0.000 0.947 236 D HN 0.069 nan 8.370 nan 0.000 0.509 237 V N 0.856 120.724 119.914 -0.077 0.000 2.307 237 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 237 V C 1.696 177.718 176.094 -0.119 0.000 1.045 237 V CA 1.107 63.322 62.300 -0.142 0.000 1.024 237 V CB -0.261 31.519 31.823 -0.071 0.000 0.651 237 V HN 0.128 nan 8.190 nan 0.000 0.449 241 Q N 0.329 120.091 119.800 -0.064 0.000 2.187 241 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 241 Q C 1.633 177.640 176.000 0.011 0.000 0.957 241 Q CA 1.877 57.699 55.803 0.032 0.000 0.857 241 Q CB 0.219 28.976 28.738 0.031 0.000 0.929 241 Q HN 0.372 nan 8.270 nan 0.000 0.453 242 T N 0.061 114.602 114.554 -0.021 0.000 3.007 242 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 242 T C 0.597 175.290 174.700 -0.011 0.000 1.107 242 T CA 0.338 62.424 62.100 -0.023 0.000 1.118 242 T CB 0.169 69.002 68.868 -0.057 0.000 0.889 242 T HN -0.030 nan 8.240 nan 0.000 0.506 243 V N 0.591 120.500 119.914 -0.008 0.000 2.713 243 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 243 V C 1.577 177.696 176.094 0.042 0.000 1.052 243 V CA -0.332 61.984 62.300 0.026 0.000 0.967 243 V CB 1.520 33.361 31.823 0.030 0.000 1.019 243 V HN 0.357 nan 8.190 nan 0.000 0.459 244 G N 3.696 112.538 108.800 0.070 0.000 2.491 244 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 244 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 244 G C 0.392 175.315 174.900 0.038 0.000 1.180 244 G CA 0.833 45.971 45.100 0.063 0.000 0.774 244 G HN 0.715 nan 8.290 nan 0.000 0.562 245 N N 0.247 118.978 118.700 0.052 0.000 2.851 245 N HA 0.499 5.239 4.740 -0.000 0.000 0.248 245 N C -0.274 175.229 175.510 -0.011 0.000 1.221 245 N CA -0.076 52.990 53.050 0.027 0.000 0.847 245 N CB 1.614 40.189 38.487 0.146 0.000 1.150 245 N HN 0.284 nan 8.380 nan 0.000 0.507 246 G N 0.882 109.627 108.800 -0.091 0.000 2.335 246 G HA2 0.485 4.445 3.960 -0.000 0.000 0.316 246 G HA3 0.485 4.445 3.960 -0.000 0.000 0.316 246 G C -1.199 173.661 174.900 -0.066 0.000 1.129 246 G CA -0.176 44.896 45.100 -0.046 0.000 0.899 246 G HN 0.302 nan 8.290 nan 0.000 0.448 247 Y N 1.281 121.573 120.300 -0.013 0.000 2.425 247 Y HA 0.430 4.980 4.550 -0.000 0.000 0.344 247 Y C 0.505 176.490 175.900 0.142 0.000 0.969 247 Y CA -0.834 57.337 58.100 0.119 0.000 1.052 247 Y CB 2.176 40.718 38.460 0.137 0.000 1.215 247 Y HN 0.312 nan 8.280 nan 0.000 0.451 248 L N 3.701 125.114 121.223 0.317 0.000 2.453 248 L HA 0.340 4.680 4.340 -0.000 0.000 0.261 248 L C -0.352 176.651 176.870 0.222 0.000 1.179 248 L CA -0.528 54.439 54.840 0.211 0.000 0.813 248 L CB 0.545 42.693 42.059 0.149 0.000 1.110 248 L HN 0.458 nan 8.230 nan 0.000 0.466 249 L N 1.510 122.799 121.223 0.111 0.000 2.357 249 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 249 L C 1.491 178.321 176.870 -0.066 0.000 1.080 249 L CA -0.404 54.437 54.840 0.001 0.000 0.803 249 L CB 1.127 43.126 42.059 -0.100 0.000 1.174 249 L HN 0.774 nan 8.230 nan 0.000 0.443 250 K N 1.984 122.322 120.400 -0.104 0.000 2.160 250 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 250 K C 1.171 177.677 176.600 -0.157 0.000 1.047 250 K CA 1.964 58.187 56.287 -0.107 0.000 0.930 250 K CB -1.133 31.299 32.500 -0.114 0.000 0.720 250 K HN 0.883 nan 8.250 nan 0.000 0.450 251 N N 0.422 118.953 118.700 -0.281 0.000 2.501 251 N HA 0.135 4.874 4.740 -0.000 0.000 0.195 251 N C 0.549 175.947 175.510 -0.187 0.000 1.213 251 N CA 0.539 53.399 53.050 -0.315 0.000 0.864 251 N CB -0.295 37.779 38.487 -0.687 0.000 0.999 251 N HN 0.464 nan 8.380 nan 0.000 0.454 252 A N 1.493 124.244 122.820 -0.115 0.000 2.425 252 A HA 0.276 4.596 4.320 -0.000 0.000 0.242 252 A C 0.871 178.434 177.584 -0.036 0.000 1.077 252 A CA -0.220 51.785 52.037 -0.053 0.000 0.781 252 A CB -0.085 18.910 19.000 -0.010 0.000 1.020 252 A HN 0.481 nan 8.150 nan 0.000 0.494 253 T N 0.148 114.692 114.554 -0.016 0.000 2.946 253 T HA 0.088 4.438 4.350 -0.000 0.000 0.311 253 T C 0.846 175.546 174.700 0.000 0.000 1.063 253 T CA 0.532 62.629 62.100 -0.005 0.000 1.139 253 T CB 0.598 69.469 68.868 0.006 0.000 0.994 253 T HN 0.681 nan 8.240 nan 0.000 0.547 254 Q N 0.902 120.702 119.800 0.000 0.000 2.124 254 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 254 Q C 2.174 178.180 176.000 0.011 0.000 0.977 254 Q CA 2.023 57.828 55.803 0.003 0.000 0.850 254 Q CB -0.356 28.383 28.738 0.001 0.000 0.901 254 Q HN 0.942 nan 8.270 nan 0.000 0.429 255 E N -1.407 118.800 120.200 0.012 0.000 2.265 255 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 255 E C 1.365 177.978 176.600 0.022 0.000 0.996 255 E CA 0.806 57.215 56.400 0.016 0.000 0.832 255 E CB -0.044 29.665 29.700 0.015 0.000 0.756 255 E HN 0.471 nan 8.360 nan 0.000 0.491 256 A N 0.906 123.740 122.820 0.023 0.000 1.911 256 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 256 A C 1.917 179.533 177.584 0.054 0.000 1.189 256 A CA 0.753 52.809 52.037 0.032 0.000 0.639 256 A CB -0.062 18.953 19.000 0.025 0.000 0.839 256 A HN 0.057 nan 8.150 nan 0.000 0.449 257 K N 0.134 120.559 120.400 0.042 0.000 2.097 257 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 257 K C 1.604 178.227 176.600 0.038 0.000 1.049 257 K CA 1.312 57.626 56.287 0.046 0.000 0.933 257 K CB -0.236 32.278 32.500 0.024 0.000 0.717 257 K HN 0.325 nan 8.250 nan 0.000 0.442 258 N N 0.797 119.514 118.700 0.028 0.000 2.137 258 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 258 N C 1.385 176.913 175.510 0.031 0.000 1.017 258 N CA 1.199 54.263 53.050 0.022 0.000 0.859 258 N CB -0.094 38.404 38.487 0.018 0.000 1.002 258 N HN 0.044 nan 8.380 nan 0.000 0.428 259 L N -1.536 119.718 121.223 0.051 0.000 2.416 259 L HA 0.156 4.496 4.340 -0.000 0.000 0.216 259 L C 0.054 177.000 176.870 0.126 0.000 1.098 259 L CA 0.604 55.485 54.840 0.068 0.000 0.840 259 L CB -0.541 41.554 42.059 0.059 0.000 0.981 259 L HN 0.164 nan 8.230 nan 0.000 0.462 260 H N -0.581 118.481 119.070 -0.013 0.000 2.759 260 H HA 0.295 4.851 4.556 -0.000 0.000 0.354 260 H C 0.898 176.210 175.328 -0.027 0.000 1.074 260 H CA -0.580 55.453 56.048 -0.024 0.000 1.226 260 H CB 1.144 30.893 29.762 -0.022 0.000 1.648 260 H HN -0.059 nan 8.280 nan 0.000 0.529 261 N N 4.088 122.580 118.700 -0.347 0.000 2.368 261 N HA -0.046 4.694 4.740 -0.000 0.000 0.176 261 N C -0.161 175.229 175.510 -0.200 0.000 1.021 261 N CA 0.217 53.135 53.050 -0.219 0.000 0.888 261 N CB 0.289 38.653 38.487 -0.205 0.000 0.995 261 N HN 0.252 nan 8.380 nan 0.000 0.437 262 L N 2.795 123.806 121.223 -0.354 0.000 2.433 262 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 262 L C -0.095 176.813 176.870 0.063 0.000 1.120 262 L CA 0.073 54.779 54.840 -0.223 0.000 0.879 262 L CB -0.134 41.587 42.059 -0.563 0.000 1.232 262 L HN 0.122 nan 8.230 nan 0.000 0.454 263 I N 1.195 121.848 120.570 0.139 0.000 2.648 263 I HA 0.354 4.524 4.170 -0.000 0.000 0.304 263 I C 0.685 176.951 176.117 0.248 0.000 1.009 263 I CA -0.497 60.914 61.300 0.186 0.000 1.114 263 I CB 1.624 39.677 38.000 0.088 0.000 1.293 263 I HN 0.301 nan 8.210 nan 0.000 0.449 264 T N 1.912 116.583 114.554 0.195 0.000 2.909 264 T HA 0.155 4.505 4.350 -0.000 0.000 0.286 264 T C 0.683 175.391 174.700 0.012 0.000 1.002 264 T CA -0.186 61.971 62.100 0.095 0.000 1.074 264 T CB 0.579 69.469 68.868 0.037 0.000 0.984 264 T HN 0.466 nan 8.240 nan 0.000 0.495 265 D N 1.681 122.069 120.400 -0.019 0.000 2.363 265 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 265 D C 0.061 176.322 176.300 -0.066 0.000 0.994 265 D CA 0.653 54.632 54.000 -0.035 0.000 0.890 265 D CB 0.301 41.082 40.800 -0.032 0.000 0.906 265 D HN 0.340 nan 8.370 nan 0.000 0.530 266 S N -0.616 115.027 115.700 -0.095 0.000 2.588 266 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 266 S C -0.455 174.044 174.600 -0.168 0.000 1.130 266 S CA -0.949 57.179 58.200 -0.120 0.000 0.855 266 S CB 2.634 65.762 63.200 -0.119 0.000 1.116 266 S HN -0.054 nan 8.310 nan 0.000 0.472 267 E N 0.553 120.632 120.200 -0.202 0.000 2.343 267 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 267 E C -0.642 175.798 176.600 -0.266 0.000 1.047 267 E CA -0.357 55.822 56.400 -0.368 0.000 0.874 267 E CB 0.349 29.772 29.700 -0.463 0.000 1.033 267 E HN 0.574 nan 8.360 nan 0.000 0.409 268 Y N -0.024 120.164 120.300 -0.186 0.000 2.903 268 Y HA -0.433 4.117 4.550 -0.000 0.000 0.466 268 Y C 2.012 177.731 175.900 -0.302 0.000 1.201 268 Y CA 0.805 58.760 58.100 -0.241 0.000 2.493 268 Y CB -1.831 36.483 38.460 -0.244 0.000 1.237 268 Y HN 0.623 nan 8.280 nan 0.000 0.633 269 S N -0.133 115.490 115.700 -0.129 0.000 2.374 269 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 269 S C 1.765 176.208 174.600 -0.262 0.000 1.037 269 S CA 1.918 59.949 58.200 -0.282 0.000 1.024 269 S CB -0.376 62.639 63.200 -0.307 0.000 0.861 269 S HN 0.536 nan 8.310 nan 0.000 0.456 270 K N 1.195 121.481 120.400 -0.190 0.000 2.148 270 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 270 K C 2.252 178.718 176.600 -0.224 0.000 1.050 270 K CA 1.095 57.270 56.287 -0.187 0.000 0.942 270 K CB -0.561 31.861 32.500 -0.130 0.000 0.724 270 K HN 0.365 nan 8.250 nan 0.000 0.446 271 G N 1.214 109.874 108.800 -0.234 0.000 2.418 271 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 271 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 271 G C 1.457 176.111 174.900 -0.411 0.000 1.158 271 G CA 0.970 45.913 45.100 -0.263 0.000 0.771 271 G HN 0.243 nan 8.290 nan 0.000 0.545 272 I N 0.810 121.028 120.570 -0.587 0.000 2.142 272 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 272 I C 3.045 178.819 176.117 -0.571 0.000 1.078 272 I CA 1.585 62.306 61.300 -0.964 0.000 1.343 272 I CB -0.757 36.732 38.000 -0.852 0.000 1.046 272 I HN 0.096 nan 8.210 nan 0.000 0.405 273 T N 0.934 115.222 114.554 -0.445 0.000 2.607 273 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 273 T C 1.747 176.175 174.700 -0.454 0.000 1.049 273 T CA 1.811 63.623 62.100 -0.480 0.000 1.162 273 T CB -0.417 68.222 68.868 -0.382 0.000 0.863 273 T HN 0.308 nan 8.240 nan 0.000 0.424 274 N N 0.555 119.061 118.700 -0.323 0.000 2.244 274 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 274 N C 2.048 177.432 175.510 -0.210 0.000 1.016 274 N CA 1.301 54.207 53.050 -0.241 0.000 0.866 274 N CB -0.467 37.912 38.487 -0.180 0.000 0.980 274 N HN 0.428 nan 8.380 nan 0.000 0.430 275 T N 1.885 116.305 114.554 -0.224 0.000 2.857 275 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 275 T C 2.219 176.846 174.700 -0.122 0.000 1.048 275 T CA 0.450 62.426 62.100 -0.207 0.000 1.139 275 T CB -0.139 68.566 68.868 -0.272 0.000 0.874 275 T HN 0.121 nan 8.240 nan 0.000 0.455 276 L N 0.762 121.933 121.223 -0.086 0.000 2.017 276 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 276 L C 2.710 179.554 176.870 -0.043 0.000 1.073 276 L CA 1.392 56.215 54.840 -0.029 0.000 0.745 276 L CB -0.524 41.531 42.059 -0.006 0.000 0.894 276 L HN 0.222 nan 8.230 nan 0.000 0.432 277 K N 0.312 120.627 120.400 -0.141 0.000 2.113 277 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 277 K C 2.075 178.664 176.600 -0.019 0.000 1.047 277 K CA 1.494 57.753 56.287 -0.047 0.000 0.928 277 K CB -0.212 32.224 32.500 -0.107 0.000 0.716 277 K HN 0.376 nan 8.250 nan 0.000 0.446 278 K N 0.675 121.046 120.400 -0.049 0.000 2.103 278 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 278 K C 2.152 178.745 176.600 -0.011 0.000 1.052 278 K CA 0.849 57.121 56.287 -0.026 0.000 0.945 278 K CB -0.000 32.477 32.500 -0.037 0.000 0.722 278 K HN 0.083 nan 8.250 nan 0.000 0.443 279 L N 0.954 122.157 121.223 -0.033 0.000 2.270 279 L HA 0.137 4.477 4.340 -0.000 0.000 0.210 279 L C 1.379 178.177 176.870 -0.119 0.000 1.104 279 L CA 0.250 55.061 54.840 -0.048 0.000 0.804 279 L CB 0.016 42.040 42.059 -0.058 0.000 0.937 279 L HN 0.220 nan 8.230 nan 0.000 0.450 280 I N 0.000 120.497 120.570 -0.122 0.000 2.984 280 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 280 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 280 I CB 0.000 37.797 38.000 -0.338 0.000 1.214 280 I HN 0.000 nan 8.210 nan 0.000 0.494