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 2xkb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVLNSNELEH IHSTNHSVND ISIRWGVIGA GQKGNKEADL FAGYKFSNGT DATA SEQUENCE TCYPTLAVNF AESDMMHLQN IIKEDRIHFD XXXXXXXTPS VVTDLFDPET DATA SEQUENCE NPNANGYLDK LAQELGRKFT NEEGEVIVDQ FLICLGAGGG VGTGWGSLVL DATA SEQUENCE QLIREQFFPC PVSMLISLPS GDPDEINNAL VLLSEIDEFM REQDRLFGNS DATA SEQUENCE DIKPLANVIV NDNTQMQRII ESQXXXXXXX XXXXNWKEVA NDNVVSTLHE DATA SEQUENCE INIIPENYGS DNVTYDPSDL IKLLSIPGRF LTIGKARIAK FDLHSLENSI DATA SEQUENCE KRSLDEGFFS AEHQFETATM YGGFVLRPSN ADFFKDVNTE NRIRNTLGEY DATA SEQUENCE KRLDEIAGKF GDPIWDNEYA VCYTIFAGMT MPKRYISLAR EGKELAEKQE DATA SEQUENCE QLRAEAQRK 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 5.183 125.080 119.914 -0.027 0.000 2.409 2 V HA 0.609 4.730 4.120 0.002 0.000 0.291 2 V C -0.722 175.446 176.094 0.123 0.000 1.020 2 V CA -0.393 61.871 62.300 -0.060 0.000 0.848 2 V CB 2.003 33.636 31.823 -0.317 0.000 0.990 2 V HN 0.715 nan 8.190 nan 0.000 0.430 3 L N 6.529 127.834 121.223 0.137 0.000 2.433 3 L HA 0.467 4.808 4.340 0.002 0.000 0.256 3 L C 0.308 177.284 176.870 0.177 0.000 1.063 3 L CA -0.264 54.715 54.840 0.232 0.000 0.922 3 L CB 0.973 43.161 42.059 0.215 0.000 1.238 3 L HN 0.702 nan 8.230 nan 0.000 0.466 4 N N 0.431 119.248 118.700 0.195 0.000 2.453 4 N HA 0.198 4.939 4.740 0.002 0.000 0.270 4 N C -0.421 175.165 175.510 0.127 0.000 1.195 4 N CA -0.267 52.855 53.050 0.119 0.000 0.902 4 N CB 0.694 39.213 38.487 0.053 0.000 1.186 4 N HN 0.406 nan 8.380 nan 0.000 0.510 5 S N -1.870 113.927 115.700 0.161 0.000 2.580 5 S HA 0.300 4.771 4.470 0.002 0.000 0.281 5 S C -0.086 174.631 174.600 0.195 0.000 1.129 5 S CA -0.964 57.330 58.200 0.156 0.000 0.862 5 S CB 0.271 63.569 63.200 0.163 0.000 1.090 5 S HN 0.065 nan 8.310 nan 0.000 0.451 6 N N 1.007 119.827 118.700 0.200 0.000 2.149 6 N HA -0.153 4.588 4.740 0.002 0.000 0.188 6 N C 1.156 176.873 175.510 0.346 0.000 1.019 6 N CA 1.783 54.984 53.050 0.252 0.000 0.857 6 N CB -0.209 38.427 38.487 0.248 0.000 0.997 6 N HN 0.686 nan 8.380 nan 0.000 0.426 7 E N 0.908 121.332 120.200 0.375 0.000 2.051 7 E HA -0.104 4.247 4.350 0.002 0.000 0.192 7 E C 1.910 178.713 176.600 0.339 0.000 0.991 7 E CA 0.781 57.441 56.400 0.433 0.000 0.799 7 E CB -0.241 29.649 29.700 0.317 0.000 0.748 7 E HN 0.351 nan 8.360 nan 0.000 0.449 8 L N 0.623 121.995 121.223 0.248 0.000 2.141 8 L HA -0.156 4.185 4.340 0.002 0.000 0.209 8 L C 2.224 179.231 176.870 0.228 0.000 1.094 8 L CA 1.122 56.083 54.840 0.201 0.000 0.763 8 L CB -0.320 41.895 42.059 0.260 0.000 0.908 8 L HN 0.174 nan 8.230 nan 0.000 0.437 9 E N -0.664 119.685 120.200 0.249 0.000 2.031 9 E HA -0.289 4.062 4.350 0.002 0.000 0.193 9 E C 2.033 178.750 176.600 0.196 0.000 0.994 9 E CA 1.564 58.097 56.400 0.222 0.000 0.800 9 E CB -0.233 29.583 29.700 0.194 0.000 0.752 9 E HN 0.534 nan 8.360 nan 0.000 0.447 10 H N 0.827 119.980 119.070 0.138 0.000 2.353 10 H HA -0.084 4.473 4.556 0.002 0.000 0.300 10 H C 1.994 177.367 175.328 0.076 0.000 1.090 10 H CA 1.652 57.737 56.048 0.061 0.000 1.327 10 H CB -0.068 29.663 29.762 -0.052 0.000 1.383 10 H HN 0.067 nan 8.280 nan 0.000 0.508 11 I N -0.120 120.575 120.570 0.208 0.000 2.142 11 I HA -0.305 3.866 4.170 0.002 0.000 0.240 11 I C 2.093 178.166 176.117 -0.074 0.000 1.078 11 I CA 1.448 62.812 61.300 0.106 0.000 1.343 11 I CB -0.408 37.613 38.000 0.036 0.000 1.046 11 I HN 0.460 nan 8.210 nan 0.000 0.405 12 H N 0.179 119.281 119.070 0.053 0.000 2.495 12 H HA -0.020 4.537 4.556 0.002 0.000 0.287 12 H C 2.495 177.776 175.328 -0.077 0.000 1.033 12 H CA 1.472 57.523 56.048 0.006 0.000 1.307 12 H CB -0.042 29.768 29.762 0.080 0.000 1.401 12 H HN 0.385 nan 8.280 nan 0.000 0.555 13 S N -0.735 114.971 115.700 0.010 0.000 2.470 13 S HA -0.036 4.435 4.470 0.002 0.000 0.225 13 S C 1.808 176.286 174.600 -0.203 0.000 1.006 13 S CA 0.980 59.157 58.200 -0.039 0.000 0.934 13 S CB 0.026 63.214 63.200 -0.019 0.000 0.778 13 S HN 0.229 nan 8.310 nan 0.000 0.517 14 T N 1.547 115.891 114.554 -0.350 0.000 3.045 14 T HA 0.223 4.574 4.350 0.002 0.000 0.239 14 T C 0.513 174.931 174.700 -0.470 0.000 1.008 14 T CA 0.211 62.093 62.100 -0.363 0.000 1.143 14 T CB -0.420 68.216 68.868 -0.387 0.000 0.894 14 T HN 0.406 nan 8.240 nan 0.000 0.451 15 N N 1.612 120.091 118.700 -0.368 0.000 2.422 15 N HA 0.082 4.823 4.740 0.002 0.000 0.266 15 N C -0.388 174.922 175.510 -0.333 0.000 1.007 15 N CA -0.180 52.703 53.050 -0.278 0.000 0.941 15 N CB 0.339 38.754 38.487 -0.120 0.000 1.115 15 N HN 0.307 nan 8.380 nan 0.000 0.492 16 H N 1.416 120.505 119.070 0.031 0.000 2.469 16 H HA 0.292 4.849 4.556 0.002 0.000 0.286 16 H C -0.210 175.132 175.328 0.022 0.000 1.106 16 H CA -0.140 55.935 56.048 0.045 0.000 1.055 16 H CB 0.392 30.169 29.762 0.025 0.000 1.618 16 H HN 0.342 nan 8.280 nan 0.000 0.559 17 S N 1.086 116.819 115.700 0.055 0.000 2.835 17 S HA 0.131 4.602 4.470 0.002 0.000 0.248 17 S C 0.382 174.967 174.600 -0.026 0.000 1.070 17 S CA -0.291 57.910 58.200 0.002 0.000 1.090 17 S CB 0.676 63.851 63.200 -0.041 0.000 0.978 17 S HN 0.014 nan 8.310 nan 0.000 0.510 18 V N 3.527 123.476 119.914 0.057 0.000 2.276 18 V HA 0.263 4.384 4.120 0.002 0.000 0.249 18 V C 0.485 176.664 176.094 0.141 0.000 1.160 18 V CA -0.110 62.256 62.300 0.110 0.000 1.042 18 V CB -0.277 31.706 31.823 0.266 0.000 1.224 18 V HN 0.481 nan 8.190 nan 0.000 0.496 19 N N 2.056 120.690 118.700 -0.109 0.000 2.171 19 N HA 0.170 4.911 4.740 0.002 0.000 0.212 19 N C -0.176 174.732 175.510 -1.003 0.000 1.184 19 N CA 0.034 52.799 53.050 -0.475 0.000 0.888 19 N CB 1.266 39.567 38.487 -0.310 0.000 1.038 19 N HN 0.537 nan 8.380 nan 0.000 0.517 20 D N 0.301 120.402 120.400 -0.498 0.000 2.661 20 D HA 0.423 5.064 4.640 0.002 0.000 0.228 20 D C -0.776 175.530 176.300 0.010 0.000 1.210 20 D CA -0.496 53.296 54.000 -0.347 0.000 0.826 20 D CB 2.409 43.051 40.800 -0.262 0.000 1.542 20 D HN -0.072 nan 8.370 nan 0.000 0.447 21 I N -1.045 119.575 120.570 0.084 0.000 2.982 21 I HA 0.516 4.687 4.170 0.002 0.000 0.312 21 I C 1.081 177.148 176.117 -0.084 0.000 1.041 21 I CA -0.733 60.584 61.300 0.029 0.000 1.053 21 I CB 1.652 39.697 38.000 0.074 0.000 1.248 21 I HN 0.077 nan 8.210 nan 0.000 0.471 22 S N 1.513 117.125 115.700 -0.145 0.000 2.345 22 S HA 0.138 4.609 4.470 0.002 0.000 0.219 22 S C 0.549 175.022 174.600 -0.211 0.000 1.031 22 S CA 0.966 59.062 58.200 -0.175 0.000 0.984 22 S CB -0.057 63.037 63.200 -0.176 0.000 0.874 22 S HN 0.616 nan 8.310 nan 0.000 0.451 23 I N 1.217 121.589 120.570 -0.329 0.000 2.498 23 I HA 0.359 4.530 4.170 0.002 0.000 0.290 23 I C -0.964 174.908 176.117 -0.408 0.000 1.032 23 I CA -0.945 60.121 61.300 -0.391 0.000 1.073 23 I CB 1.434 39.141 38.000 -0.488 0.000 1.251 23 I HN -0.091 nan 8.210 nan 0.000 0.426 24 R N 7.424 127.802 120.500 -0.202 0.000 2.325 24 R HA 0.181 4.522 4.340 0.002 0.000 0.323 24 R C -1.144 175.170 176.300 0.024 0.000 1.177 24 R CA -0.388 55.693 56.100 -0.033 0.000 1.018 24 R CB 0.282 30.584 30.300 0.003 0.000 1.070 24 R HN 0.466 nan 8.270 nan 0.000 0.495 25 W N 1.335 122.723 121.300 0.147 0.000 2.218 25 W HA 0.235 4.896 4.660 0.001 0.000 0.326 25 W C 0.788 177.279 176.519 -0.047 0.000 1.276 25 W CA -0.778 56.533 57.345 -0.058 0.000 1.210 25 W CB 1.341 30.653 29.460 -0.248 0.000 1.143 25 W HN 0.546 nan 8.180 nan 0.000 0.563 26 G N 2.281 111.057 108.800 -0.040 0.000 2.468 26 G HA2 0.449 4.410 3.960 0.002 0.000 0.320 26 G HA3 0.449 4.410 3.960 0.002 0.000 0.320 26 G C -1.253 173.638 174.900 -0.016 0.000 1.137 26 G CA -0.522 44.526 45.100 -0.086 0.000 0.984 26 G HN 0.206 nan 8.290 nan 0.000 0.462 27 V N 4.513 124.487 119.914 0.099 0.000 2.408 27 V HA 0.312 4.433 4.120 0.002 0.000 0.267 27 V C 0.187 176.357 176.094 0.127 0.000 1.047 27 V CA -0.201 62.056 62.300 -0.072 0.000 0.937 27 V CB 0.727 32.388 31.823 -0.270 0.000 0.999 27 V HN 0.563 nan 8.190 nan 0.000 0.472 28 I N 4.396 125.007 120.570 0.068 0.000 2.362 28 I HA 0.613 4.784 4.170 0.002 0.000 0.289 28 I C 0.673 176.768 176.117 -0.036 0.000 0.994 28 I CA -0.224 61.129 61.300 0.089 0.000 1.158 28 I CB 1.835 39.914 38.000 0.132 0.000 1.315 28 I HN 0.676 nan 8.210 nan 0.000 0.451 29 G N 4.651 113.421 108.800 -0.051 0.000 2.478 29 G HA2 0.740 4.701 3.960 0.002 0.000 0.317 29 G HA3 0.740 4.701 3.960 0.002 0.000 0.317 29 G C -1.039 173.751 174.900 -0.183 0.000 1.259 29 G CA -0.449 44.598 45.100 -0.089 0.000 0.933 29 G HN 0.721 nan 8.290 nan 0.000 0.478 30 A N 1.676 124.352 122.820 -0.239 0.000 2.342 30 A HA 0.986 5.307 4.320 0.002 0.000 0.323 30 A C 0.643 178.095 177.584 -0.221 0.000 1.125 30 A CA 0.198 51.977 52.037 -0.430 0.000 0.785 30 A CB 1.012 19.582 19.000 -0.717 0.000 1.221 30 A HN 2.590 nan 8.150 nan 0.000 0.463 31 G N 1.195 109.891 108.800 -0.173 0.000 2.846 31 G HA2 -0.148 3.813 3.960 0.002 0.000 0.660 31 G HA3 -0.148 3.813 3.960 0.002 0.000 0.660 31 G C 0.448 175.333 174.900 -0.024 0.000 1.464 31 G CA 0.087 45.171 45.100 -0.026 0.000 0.891 31 G HN 0.859 nan 8.290 nan 0.000 0.552 32 Q N 0.290 120.093 119.800 0.004 0.000 2.061 32 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 32 Q C 2.540 178.525 176.000 -0.026 0.000 0.984 32 Q CA 1.786 57.585 55.803 -0.008 0.000 0.846 32 Q CB -0.282 28.456 28.738 0.001 0.000 0.902 32 Q HN 0.668 nan 8.270 nan 0.000 0.421 33 K N 0.764 121.149 120.400 -0.024 0.000 2.009 33 K HA -0.140 4.181 4.320 0.002 0.000 0.210 33 K C 2.114 178.695 176.600 -0.032 0.000 1.049 33 K CA 1.715 57.981 56.287 -0.036 0.000 0.929 33 K CB -0.665 31.822 32.500 -0.022 0.000 0.714 33 K HN 0.278 nan 8.250 nan 0.000 0.440 34 G N 0.950 109.732 108.800 -0.031 0.000 2.421 34 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 34 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 34 G C 1.372 176.252 174.900 -0.033 0.000 1.171 34 G CA 1.123 46.201 45.100 -0.038 0.000 0.775 34 G HN 0.521 nan 8.290 nan 0.000 0.543 35 N N 0.378 119.052 118.700 -0.043 0.000 2.069 35 N HA -0.102 4.640 4.740 0.002 0.000 0.191 35 N C 2.163 177.663 175.510 -0.018 0.000 1.031 35 N CA 1.154 54.186 53.050 -0.031 0.000 0.852 35 N CB -0.157 38.311 38.487 -0.032 0.000 1.018 35 N HN 0.246 nan 8.380 nan 0.000 0.423 36 K N 1.021 121.404 120.400 -0.030 0.000 2.103 36 K HA -0.153 4.168 4.320 0.002 0.000 0.207 36 K C 1.800 178.374 176.600 -0.043 0.000 1.048 36 K CA 1.169 57.429 56.287 -0.044 0.000 0.930 36 K CB -0.035 32.425 32.500 -0.066 0.000 0.716 36 K HN 0.347 nan 8.250 nan 0.000 0.444 37 E N 0.301 120.491 120.200 -0.017 0.000 2.046 37 E HA -0.146 4.205 4.350 0.002 0.000 0.190 37 E C 2.110 178.788 176.600 0.131 0.000 0.982 37 E CA 0.873 57.286 56.400 0.022 0.000 0.800 37 E CB -0.085 29.657 29.700 0.069 0.000 0.756 37 E HN 0.300 nan 8.360 nan 0.000 0.449 38 A N 1.786 124.687 122.820 0.135 0.000 1.883 38 A HA -0.278 4.043 4.320 0.002 0.000 0.217 38 A C 1.905 179.564 177.584 0.125 0.000 1.186 38 A CA 2.030 54.170 52.037 0.172 0.000 0.624 38 A CB -0.682 18.361 19.000 0.072 0.000 0.822 38 A HN 0.207 nan 8.150 nan 0.000 0.444 39 D N -0.314 120.108 120.400 0.036 0.000 2.172 39 D HA -0.160 4.481 4.640 0.002 0.000 0.196 39 D C 1.773 178.031 176.300 -0.070 0.000 0.999 39 D CA 1.403 55.396 54.000 -0.011 0.000 0.856 39 D CB -0.188 40.592 40.800 -0.032 0.000 0.934 39 D HN 0.482 nan 8.370 nan 0.000 0.453 40 L N -1.114 120.033 121.223 -0.125 0.000 2.023 40 L HA -0.083 4.258 4.340 0.002 0.000 0.205 40 L C 2.345 178.959 176.870 -0.428 0.000 1.073 40 L CA 0.715 55.364 54.840 -0.319 0.000 0.745 40 L CB -0.562 41.273 42.059 -0.374 0.000 0.900 40 L HN 0.048 nan 8.230 nan 0.000 0.435 41 F N 0.315 120.168 119.950 -0.161 0.000 2.147 41 F HA -0.340 4.188 4.527 0.002 0.000 0.301 41 F C 2.614 178.468 175.800 0.090 0.000 1.084 41 F CA 1.301 59.320 58.000 0.032 0.000 1.268 41 F CB -0.531 38.476 39.000 0.011 0.000 1.009 41 F HN 0.080 nan 8.300 nan 0.000 0.486 42 A N 0.005 122.935 122.820 0.184 0.000 1.972 42 A HA -0.099 4.222 4.320 0.002 0.000 0.219 42 A C 2.454 180.041 177.584 0.005 0.000 1.169 42 A CA 1.693 53.798 52.037 0.113 0.000 0.635 42 A CB -1.496 17.542 19.000 0.064 0.000 0.810 42 A HN 0.416 nan 8.150 nan 0.000 0.446 43 G N -2.108 106.610 108.800 -0.137 0.000 2.572 43 G HA2 0.124 4.085 3.960 0.002 0.000 0.216 43 G HA3 0.124 4.085 3.960 0.002 0.000 0.216 43 G C 0.295 175.080 174.900 -0.192 0.000 1.133 43 G CA -0.020 44.962 45.100 -0.197 0.000 0.791 43 G HN 0.403 nan 8.290 nan 0.000 0.538 44 Y N 1.115 121.372 120.300 -0.073 0.000 2.442 44 Y HA 0.416 4.967 4.550 0.002 0.000 0.330 44 Y C 0.749 176.518 175.900 -0.218 0.000 1.129 44 Y CA -0.329 57.669 58.100 -0.170 0.000 1.365 44 Y CB 0.727 38.967 38.460 -0.367 0.000 1.233 44 Y HN -0.075 nan 8.280 nan 0.000 0.529 45 K N 2.928 123.313 120.400 -0.026 0.000 2.385 45 K HA 0.470 4.791 4.320 0.002 0.000 0.248 45 K C -0.951 175.550 176.600 -0.165 0.000 0.955 45 K CA -0.843 55.358 56.287 -0.144 0.000 0.816 45 K CB 1.842 34.303 32.500 -0.065 0.000 1.250 45 K HN 0.378 nan 8.250 nan 0.000 0.434 46 F N 0.160 120.118 119.950 0.014 0.000 2.426 46 F HA -0.008 4.520 4.527 0.002 0.000 0.309 46 F C 1.987 177.776 175.800 -0.018 0.000 1.246 46 F CA 0.051 58.065 58.000 0.025 0.000 1.229 46 F CB 0.824 39.831 39.000 0.011 0.000 1.255 46 F HN 0.579 nan 8.300 nan 0.000 0.558 47 S N 0.116 115.977 115.700 0.267 0.000 2.383 47 S HA -0.240 4.231 4.470 0.002 0.000 0.229 47 S C 1.302 175.967 174.600 0.108 0.000 1.030 47 S CA 1.718 60.008 58.200 0.149 0.000 1.002 47 S CB -0.686 62.617 63.200 0.171 0.000 0.829 47 S HN 0.684 nan 8.310 nan 0.000 0.467 48 N N 0.199 118.970 118.700 0.118 0.000 2.370 48 N HA 0.267 5.008 4.740 0.002 0.000 0.198 48 N C 0.913 176.471 175.510 0.080 0.000 1.156 48 N CA 0.758 53.854 53.050 0.077 0.000 0.839 48 N CB -0.042 38.473 38.487 0.046 0.000 0.989 48 N HN 0.287 nan 8.380 nan 0.000 0.468 49 G N -1.383 107.471 108.800 0.090 0.000 2.199 49 G HA2 -0.314 3.647 3.960 0.002 0.000 0.254 49 G HA3 -0.314 3.647 3.960 0.002 0.000 0.254 49 G C 0.236 175.177 174.900 0.068 0.000 0.982 49 G CA 0.509 45.643 45.100 0.056 0.000 0.632 49 G HN 0.468 nan 8.290 nan 0.000 0.529 50 T N 2.274 116.909 114.554 0.134 0.000 2.926 50 T HA 0.449 4.800 4.350 0.002 0.000 0.307 50 T C 0.848 175.597 174.700 0.081 0.000 1.059 50 T CA 0.782 62.972 62.100 0.151 0.000 1.122 50 T CB 1.005 70.027 68.868 0.257 0.000 0.972 50 T HN 0.274 nan 8.240 nan 0.000 0.545 51 T N 2.141 116.712 114.554 0.028 0.000 2.916 51 T HA 0.038 4.389 4.350 0.002 0.000 0.303 51 T C 1.435 176.017 174.700 -0.197 0.000 1.025 51 T CA -0.613 61.450 62.100 -0.062 0.000 1.142 51 T CB 0.242 69.112 68.868 0.004 0.000 0.947 51 T HN 0.789 nan 8.240 nan 0.000 0.544 52 C N 2.317 121.310 119.300 -0.513 0.000 2.486 52 C HA 0.090 4.551 4.460 0.002 0.000 0.279 52 C C 0.461 175.108 174.990 -0.573 0.000 1.302 52 C CA -0.032 58.429 59.018 -0.929 0.000 1.720 52 C CB -0.831 26.133 27.740 -1.293 0.000 2.030 52 C HN 0.775 nan 8.230 nan 0.000 0.490 53 Y N 0.497 120.852 120.300 0.092 0.000 2.326 53 Y HA 0.426 4.977 4.550 0.002 0.000 0.331 53 Y C -2.590 173.407 175.900 0.161 0.000 0.962 53 Y CA -3.424 54.781 58.100 0.175 0.000 1.167 53 Y CB -0.148 38.461 38.460 0.247 0.000 1.148 53 Y HN 0.010 nan 8.280 nan 0.000 0.463 54 P HA 0.139 nan 4.420 nan 0.000 0.267 54 P C -0.541 176.959 177.300 0.332 0.000 1.209 54 P CA 0.210 63.459 63.100 0.249 0.000 0.763 54 P CB 0.656 32.518 31.700 0.270 0.000 0.816 55 T N 4.202 118.871 114.554 0.191 0.000 2.928 55 T HA 0.500 4.851 4.350 0.002 0.000 0.296 55 T C -0.358 174.416 174.700 0.123 0.000 1.000 55 T CA -0.496 61.729 62.100 0.209 0.000 0.989 55 T CB 0.660 69.637 68.868 0.182 0.000 1.005 55 T HN 0.118 nan 8.240 nan 0.000 0.442 56 L N 2.139 123.470 121.223 0.180 0.000 2.334 56 L HA 0.887 5.228 4.340 0.002 0.000 0.273 56 L C 0.036 176.949 176.870 0.073 0.000 1.013 56 L CA -1.181 53.723 54.840 0.108 0.000 0.816 56 L CB 1.681 43.835 42.059 0.158 0.000 1.278 56 L HN 0.713 nan 8.230 nan 0.000 0.431 57 A N 2.405 125.240 122.820 0.025 0.000 2.342 57 A HA 0.826 5.147 4.320 0.002 0.000 0.323 57 A C -0.950 176.607 177.584 -0.044 0.000 1.125 57 A CA -0.485 51.542 52.037 -0.018 0.000 0.785 57 A CB 1.655 20.648 19.000 -0.012 0.000 1.221 57 A HN 0.380 nan 8.150 nan 0.000 0.463 58 V N 2.825 122.655 119.914 -0.139 0.000 2.735 58 V HA 0.691 4.812 4.120 0.002 0.000 0.310 58 V C -0.346 175.633 176.094 -0.192 0.000 1.061 58 V CA -0.750 61.438 62.300 -0.185 0.000 0.913 58 V CB 1.939 33.453 31.823 -0.515 0.000 1.005 58 V HN 0.986 nan 8.190 nan 0.000 0.428 59 N N 0.671 119.400 118.700 0.047 0.000 3.227 59 N HA 0.291 5.032 4.740 0.002 0.000 0.241 59 N C 0.102 175.842 175.510 0.383 0.000 1.480 59 N CA -0.446 52.695 53.050 0.151 0.000 0.886 59 N CB 1.842 40.368 38.487 0.065 0.000 1.406 59 N HN 0.510 nan 8.380 nan 0.000 0.514 60 F N 1.124 121.227 119.950 0.256 0.000 2.149 60 F HA 0.512 5.040 4.527 0.002 0.000 0.294 60 F C 0.781 176.710 175.800 0.215 0.000 1.095 60 F CA 1.079 59.245 58.000 0.275 0.000 1.276 60 F CB -0.395 38.730 39.000 0.209 0.000 1.023 60 F HN 0.444 nan 8.300 nan 0.000 0.480 61 A N 0.374 122.774 122.820 -0.700 0.000 2.247 61 A HA 0.290 4.611 4.320 0.002 0.000 0.313 61 A C 1.309 178.670 177.584 -0.372 0.000 1.109 61 A CA -0.001 51.654 52.037 -0.637 0.000 0.890 61 A CB 0.410 18.920 19.000 -0.818 0.000 1.239 61 A HN 0.474 nan 8.150 nan 0.000 0.506 62 E N -0.500 119.402 120.200 -0.497 0.000 2.216 62 E HA -0.095 4.256 4.350 0.002 0.000 0.192 62 E C 1.862 178.282 176.600 -0.300 0.000 0.973 62 E CA 1.037 57.135 56.400 -0.504 0.000 0.851 62 E CB 0.033 29.311 29.700 -0.704 0.000 0.804 62 E HN 0.788 nan 8.360 nan 0.000 0.477 63 S N 1.112 116.656 115.700 -0.261 0.000 2.440 63 S HA -0.171 4.300 4.470 0.002 0.000 0.238 63 S C 1.340 175.870 174.600 -0.116 0.000 1.010 63 S CA 1.282 59.376 58.200 -0.177 0.000 0.972 63 S CB -0.250 62.874 63.200 -0.126 0.000 0.774 63 S HN 0.226 nan 8.310 nan 0.000 0.501 64 D N 2.097 122.422 120.400 -0.124 0.000 2.144 64 D HA -0.040 4.601 4.640 0.002 0.000 0.199 64 D C 1.545 177.830 176.300 -0.025 0.000 0.984 64 D CA 1.312 55.283 54.000 -0.049 0.000 0.834 64 D CB -0.230 40.539 40.800 -0.051 0.000 0.955 64 D HN 0.547 nan 8.370 nan 0.000 0.465 65 M N -0.651 118.901 119.600 -0.081 0.000 2.405 65 M HA 0.266 4.748 4.480 0.002 0.000 0.292 65 M C 1.607 177.821 176.300 -0.143 0.000 1.111 65 M CA -0.156 55.101 55.300 -0.071 0.000 0.979 65 M CB 0.548 33.119 32.600 -0.049 0.000 1.426 65 M HN -0.178 nan 8.290 nan 0.000 0.509 66 M N 0.048 119.476 119.600 -0.287 0.000 2.337 66 M HA -0.185 4.296 4.480 0.002 0.000 0.261 66 M C 1.286 177.308 176.300 -0.463 0.000 1.067 66 M CA 1.384 56.406 55.300 -0.462 0.000 1.074 66 M CB -0.303 31.870 32.600 -0.711 0.000 1.395 66 M HN 0.379 nan 8.290 nan 0.000 0.431 67 H N -0.953 118.090 119.070 -0.044 0.000 2.652 67 H HA 0.331 4.888 4.556 0.002 0.000 0.274 67 H C 0.122 175.426 175.328 -0.040 0.000 1.021 67 H CA -0.146 55.878 56.048 -0.040 0.000 1.187 67 H CB -0.031 29.707 29.762 -0.041 0.000 1.505 67 H HN 0.271 nan 8.280 nan 0.000 0.530 68 L N 1.818 123.061 121.223 0.033 0.000 2.490 68 L HA -0.045 4.296 4.340 0.002 0.000 0.274 68 L C 1.647 178.515 176.870 -0.004 0.000 1.201 68 L CA -0.075 54.769 54.840 0.007 0.000 0.869 68 L CB 0.935 42.988 42.059 -0.009 0.000 1.123 68 L HN 0.040 nan 8.230 nan 0.000 0.484 69 Q N 2.188 121.980 119.800 -0.013 0.000 2.062 69 Q HA -0.068 4.273 4.340 0.002 0.000 0.196 69 Q C 0.918 176.902 176.000 -0.026 0.000 0.967 69 Q CA 1.727 57.518 55.803 -0.021 0.000 0.832 69 Q CB -0.056 28.662 28.738 -0.035 0.000 0.899 69 Q HN 0.728 nan 8.270 nan 0.000 0.442 70 N N -0.560 118.121 118.700 -0.031 0.000 2.187 70 N HA 0.245 4.986 4.740 0.002 0.000 0.212 70 N C -0.316 175.186 175.510 -0.013 0.000 1.152 70 N CA -0.096 52.937 53.050 -0.029 0.000 0.872 70 N CB 1.084 39.542 38.487 -0.048 0.000 1.025 70 N HN 0.063 nan 8.380 nan 0.000 0.514 71 I N 2.015 122.579 120.570 -0.011 0.000 2.330 71 I HA 0.273 4.444 4.170 0.002 0.000 0.286 71 I C -0.123 175.987 176.117 -0.011 0.000 1.025 71 I CA -0.821 60.477 61.300 -0.004 0.000 1.197 71 I CB 1.046 39.048 38.000 0.003 0.000 1.358 71 I HN -0.059 nan 8.210 nan 0.000 0.467 72 I N 6.842 127.405 120.570 -0.010 0.000 2.919 72 I HA -0.141 4.030 4.170 0.002 0.000 0.303 72 I C 1.691 177.799 176.117 -0.016 0.000 1.221 72 I CA 0.440 61.732 61.300 -0.014 0.000 1.444 72 I CB 0.297 38.288 38.000 -0.013 0.000 1.331 72 I HN 0.622 nan 8.210 nan 0.000 0.572 73 K N 4.373 124.762 120.400 -0.019 0.000 2.113 73 K HA -0.260 4.061 4.320 0.002 0.000 0.208 73 K C 1.752 178.348 176.600 -0.006 0.000 1.047 73 K CA 1.680 57.957 56.287 -0.016 0.000 0.928 73 K CB -0.196 32.292 32.500 -0.021 0.000 0.716 73 K HN 0.664 nan 8.250 nan 0.000 0.446 74 E N 1.063 121.255 120.200 -0.013 0.000 2.160 74 E HA -0.194 4.158 4.350 0.002 0.000 0.195 74 E C 0.652 177.237 176.600 -0.025 0.000 0.991 74 E CA 1.120 57.509 56.400 -0.018 0.000 0.810 74 E CB 0.155 29.842 29.700 -0.022 0.000 0.742 74 E HN 0.239 nan 8.360 nan 0.000 0.466 75 D N 0.005 120.393 120.400 -0.021 0.000 2.325 75 D HA 0.038 4.679 4.640 0.002 0.000 0.225 75 D C -0.219 176.078 176.300 -0.006 0.000 1.096 75 D CA 0.209 54.197 54.000 -0.020 0.000 0.844 75 D CB 0.121 40.909 40.800 -0.020 0.000 0.925 75 D HN 0.040 nan 8.370 nan 0.000 0.513 76 R N 0.855 121.356 120.500 0.002 0.000 2.391 76 R HA 0.312 4.653 4.340 0.002 0.000 0.310 76 R C -0.403 175.924 176.300 0.044 0.000 1.174 76 R CA -0.643 55.469 56.100 0.021 0.000 1.118 76 R CB 0.608 30.919 30.300 0.018 0.000 1.134 76 R HN -0.142 nan 8.270 nan 0.000 0.524 77 I N 3.669 124.243 120.570 0.007 0.000 2.416 77 I HA 0.083 4.254 4.170 0.002 0.000 0.288 77 I C 0.427 176.527 176.117 -0.028 0.000 1.051 77 I CA -0.259 60.990 61.300 -0.085 0.000 1.375 77 I CB 0.427 38.389 38.000 -0.064 0.000 1.407 77 I HN 0.534 nan 8.210 nan 0.000 0.516 78 H N 3.790 122.745 119.070 -0.192 0.000 2.690 78 H HA 0.607 5.164 4.556 0.002 0.000 0.368 78 H C -1.407 173.752 175.328 -0.281 0.000 1.150 78 H CA -0.958 55.029 56.048 -0.101 0.000 1.174 78 H CB 0.811 30.536 29.762 -0.061 0.000 1.684 78 H HN 0.351 nan 8.280 nan 0.000 0.538 79 F N 1.748 121.809 119.950 0.186 0.000 2.434 79 F HA 0.196 4.724 4.527 0.002 0.000 0.316 79 F C 0.152 176.015 175.800 0.104 0.000 1.222 79 F CA -0.845 57.163 58.000 0.013 0.000 1.207 79 F CB -0.177 38.712 39.000 -0.185 0.000 1.466 79 F HN 0.606 nan 8.300 nan 0.000 0.545 89 P HA 0.227 nan 4.420 nan 0.000 0.237 89 P C 0.845 178.107 177.300 -0.062 0.000 1.723 89 P CA -0.223 62.855 63.100 -0.036 0.000 0.882 89 P CB -0.332 31.358 31.700 -0.016 0.000 1.810 90 S N -3.083 112.577 115.700 -0.068 0.000 2.613 90 S HA 0.005 4.476 4.470 0.002 0.000 0.235 90 S C 1.670 176.212 174.600 -0.096 0.000 1.073 90 S CA 0.040 58.195 58.200 -0.076 0.000 0.899 90 S CB -0.904 62.264 63.200 -0.053 0.000 0.818 90 S HN -0.007 nan 8.310 nan 0.000 0.484 91 V N 2.812 122.663 119.914 -0.104 0.000 2.277 91 V HA -0.233 3.888 4.120 0.002 0.000 0.253 91 V C 2.537 178.542 176.094 -0.149 0.000 1.067 91 V CA 2.234 64.453 62.300 -0.135 0.000 1.047 91 V CB -1.164 30.549 31.823 -0.183 0.000 0.649 91 V HN 0.446 nan 8.190 nan 0.000 0.447 92 V N 0.819 120.619 119.914 -0.190 0.000 2.223 92 V HA -0.254 3.867 4.120 0.002 0.000 0.244 92 V C 2.695 178.582 176.094 -0.345 0.000 1.045 92 V CA 2.664 64.758 62.300 -0.344 0.000 1.000 92 V CB -1.345 30.152 31.823 -0.542 0.000 0.635 92 V HN 0.794 nan 8.190 nan 0.000 0.445 93 T N -2.303 112.070 114.554 -0.302 0.000 3.007 93 T HA -0.168 4.183 4.350 0.002 0.000 0.270 93 T C 1.435 176.087 174.700 -0.081 0.000 1.107 93 T CA 1.308 63.270 62.100 -0.229 0.000 1.118 93 T CB -0.388 68.364 68.868 -0.193 0.000 0.889 93 T HN 0.371 nan 8.240 nan 0.000 0.506 94 D N 1.664 122.026 120.400 -0.065 0.000 2.117 94 D HA 0.057 4.698 4.640 0.002 0.000 0.198 94 D C 1.788 178.104 176.300 0.027 0.000 0.982 94 D CA 0.651 54.638 54.000 -0.022 0.000 0.828 94 D CB -0.312 40.467 40.800 -0.036 0.000 0.967 94 D HN 0.369 nan 8.370 nan 0.000 0.464 95 L N -0.709 120.548 121.223 0.058 0.000 2.622 95 L HA -0.003 4.338 4.340 0.002 0.000 0.233 95 L C 0.782 177.656 176.870 0.005 0.000 1.156 95 L CA 0.288 55.178 54.840 0.083 0.000 0.866 95 L CB -0.054 41.989 42.059 -0.028 0.000 0.980 95 L HN -0.045 nan 8.230 nan 0.000 0.448 96 F N -1.957 117.917 119.950 -0.127 0.000 2.798 96 F HA 0.200 4.728 4.527 0.002 0.000 0.328 96 F C 0.562 176.297 175.800 -0.108 0.000 1.098 96 F CA -1.028 56.888 58.000 -0.140 0.000 1.172 96 F CB 0.312 39.126 39.000 -0.309 0.000 1.072 96 F HN -0.129 nan 8.300 nan 0.000 0.555 97 D N 2.508 122.943 120.400 0.057 0.000 2.280 97 D HA 0.212 4.853 4.640 0.002 0.000 0.243 97 D C -1.625 174.675 176.300 0.001 0.000 1.129 97 D CA -2.345 51.664 54.000 0.015 0.000 0.848 97 D CB 1.511 42.310 40.800 -0.001 0.000 1.107 97 D HN -0.128 nan 8.370 nan 0.000 0.471 98 P HA -0.120 nan 4.420 nan 0.000 0.231 98 P C 0.653 177.947 177.300 -0.011 0.000 1.158 98 P CA 0.750 63.843 63.100 -0.012 0.000 0.763 98 P CB 0.441 32.136 31.700 -0.008 0.000 0.805 99 E N 0.001 120.197 120.200 -0.007 0.000 2.079 99 E HA -0.054 4.297 4.350 0.002 0.000 0.191 99 E C 1.618 178.214 176.600 -0.006 0.000 0.961 99 E CA 1.032 57.428 56.400 -0.007 0.000 0.823 99 E CB -0.323 29.374 29.700 -0.006 0.000 0.789 99 E HN 0.009 nan 8.360 nan 0.000 0.459 100 T N 0.512 115.063 114.554 -0.005 0.000 2.821 100 T HA -0.088 4.263 4.350 0.002 0.000 0.267 100 T C 0.806 175.507 174.700 0.002 0.000 1.046 100 T CA 1.051 63.149 62.100 -0.003 0.000 1.139 100 T CB -0.167 68.699 68.868 -0.004 0.000 0.871 100 T HN 0.138 nan 8.240 nan 0.000 0.454 101 N N 0.920 119.621 118.700 0.002 0.000 2.480 101 N HA 0.154 4.895 4.740 0.002 0.000 0.289 101 N C -2.652 172.842 175.510 -0.026 0.000 1.073 101 N CA -1.886 51.163 53.050 -0.002 0.000 0.885 101 N CB 2.472 40.976 38.487 0.028 0.000 1.421 101 N HN -0.137 nan 8.380 nan 0.000 0.503 102 P HA 0.004 nan 4.420 nan 0.000 0.233 102 P C 0.214 177.465 177.300 -0.080 0.000 1.167 102 P CA 0.737 63.809 63.100 -0.046 0.000 0.770 102 P CB 0.205 31.884 31.700 -0.035 0.000 0.837 103 N N -0.048 118.583 118.700 -0.115 0.000 2.383 103 N HA 0.077 4.818 4.740 0.002 0.000 0.192 103 N C 1.524 176.852 175.510 -0.302 0.000 1.141 103 N CA 0.235 53.156 53.050 -0.216 0.000 0.851 103 N CB 0.130 38.454 38.487 -0.271 0.000 0.976 103 N HN 0.092 nan 8.380 nan 0.000 0.465 104 A N 1.919 124.637 122.820 -0.170 0.000 1.940 104 A HA -0.191 4.130 4.320 0.002 0.000 0.219 104 A C 1.929 179.413 177.584 -0.167 0.000 1.176 104 A CA 1.428 53.370 52.037 -0.157 0.000 0.631 104 A CB -0.634 18.320 19.000 -0.077 0.000 0.814 104 A HN 0.309 nan 8.150 nan 0.000 0.446 105 N N -0.318 118.314 118.700 -0.114 0.000 2.348 105 N HA -0.060 4.681 4.740 0.002 0.000 0.185 105 N C 1.588 177.046 175.510 -0.086 0.000 1.019 105 N CA 1.081 54.089 53.050 -0.071 0.000 0.880 105 N CB -0.189 38.269 38.487 -0.049 0.000 0.965 105 N HN 0.519 nan 8.380 nan 0.000 0.437 106 G N -0.828 107.865 108.800 -0.178 0.000 2.411 106 G HA2 -0.138 3.823 3.960 0.002 0.000 0.213 106 G HA3 -0.138 3.823 3.960 0.002 0.000 0.213 106 G C 1.059 175.869 174.900 -0.150 0.000 1.166 106 G CA 0.121 45.099 45.100 -0.203 0.000 0.802 106 G HN 0.328 nan 8.290 nan 0.000 0.533 107 Y N 0.421 120.637 120.300 -0.139 0.000 2.163 107 Y HA 0.063 4.614 4.550 0.002 0.000 0.288 107 Y C 2.781 178.644 175.900 -0.060 0.000 1.136 107 Y CA 0.191 58.202 58.100 -0.148 0.000 1.147 107 Y CB -0.154 37.909 38.460 -0.662 0.000 0.987 107 Y HN 0.016 nan 8.280 nan 0.000 0.509 108 L N -0.007 121.196 121.223 -0.032 0.000 2.129 108 L HA -0.305 4.036 4.340 0.002 0.000 0.212 108 L C 1.722 178.744 176.870 0.254 0.000 1.087 108 L CA 1.246 56.176 54.840 0.150 0.000 0.757 108 L CB -0.406 41.706 42.059 0.087 0.000 0.896 108 L HN 0.313 nan 8.230 nan 0.000 0.434 109 D N -0.387 120.111 120.400 0.165 0.000 2.103 109 D HA -0.185 4.456 4.640 0.002 0.000 0.199 109 D C 2.087 178.496 176.300 0.182 0.000 0.978 109 D CA 1.058 55.147 54.000 0.149 0.000 0.829 109 D CB 0.013 40.853 40.800 0.066 0.000 0.981 109 D HN 0.174 nan 8.370 nan 0.000 0.464 110 K N 0.232 120.753 120.400 0.202 0.000 2.032 110 K HA -0.173 4.149 4.320 0.002 0.000 0.209 110 K C 2.147 178.903 176.600 0.259 0.000 1.048 110 K CA 0.866 57.257 56.287 0.174 0.000 0.927 110 K CB -0.277 32.300 32.500 0.127 0.000 0.712 110 K HN -0.006 nan 8.250 nan 0.000 0.441 111 L N 0.935 122.452 121.223 0.490 0.000 1.989 111 L HA -0.147 4.194 4.340 0.002 0.000 0.211 111 L C 2.284 179.427 176.870 0.455 0.000 1.071 111 L CA 2.253 57.443 54.840 0.583 0.000 0.749 111 L CB -0.813 41.683 42.059 0.728 0.000 0.890 111 L HN 0.276 nan 8.230 nan 0.000 0.431 112 A N -1.530 121.566 122.820 0.461 0.000 1.978 112 A HA -0.280 4.041 4.320 0.002 0.000 0.220 112 A C 2.313 179.973 177.584 0.126 0.000 1.170 112 A CA 2.025 54.216 52.037 0.257 0.000 0.636 112 A CB -0.610 18.502 19.000 0.187 0.000 0.810 112 A HN 0.684 nan 8.150 nan 0.000 0.448 113 Q N -1.264 118.619 119.800 0.137 0.000 2.302 113 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 113 Q C 1.612 177.659 176.000 0.079 0.000 0.936 113 Q CA 0.658 56.511 55.803 0.083 0.000 0.886 113 Q CB 0.078 28.853 28.738 0.061 0.000 0.986 113 Q HN 0.643 nan 8.270 nan 0.000 0.487 114 E N 0.557 120.821 120.200 0.106 0.000 2.107 114 E HA -0.130 4.222 4.350 0.002 0.000 0.191 114 E C 2.047 178.711 176.600 0.107 0.000 0.982 114 E CA 0.437 56.884 56.400 0.077 0.000 0.809 114 E CB -0.024 29.725 29.700 0.081 0.000 0.756 114 E HN 0.307 nan 8.360 nan 0.000 0.459 115 L N 0.583 121.936 121.223 0.217 0.000 2.012 115 L HA -0.135 4.206 4.340 0.002 0.000 0.210 115 L C 2.402 179.463 176.870 0.319 0.000 1.073 115 L CA 1.815 56.874 54.840 0.364 0.000 0.748 115 L CB -0.563 41.685 42.059 0.315 0.000 0.891 115 L HN 0.183 nan 8.230 nan 0.000 0.431 116 G N -1.255 107.645 108.800 0.167 0.000 2.402 116 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 116 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 116 G C 1.664 176.610 174.900 0.076 0.000 1.162 116 G CA 0.717 45.892 45.100 0.124 0.000 0.777 116 G HN 0.287 nan 8.290 nan 0.000 0.539 117 R N 0.211 120.730 120.500 0.031 0.000 2.097 117 R HA -0.128 4.213 4.340 0.002 0.000 0.236 117 R C 2.396 178.654 176.300 -0.070 0.000 1.135 117 R CA 1.977 58.068 56.100 -0.015 0.000 0.934 117 R CB -0.190 30.093 30.300 -0.028 0.000 0.846 117 R HN 0.233 nan 8.270 nan 0.000 0.431 118 K N -0.618 119.664 120.400 -0.196 0.000 2.305 118 K HA 0.012 4.333 4.320 0.002 0.000 0.199 118 K C 1.010 177.336 176.600 -0.457 0.000 1.047 118 K CA 1.156 57.182 56.287 -0.436 0.000 0.976 118 K CB 0.215 32.265 32.500 -0.750 0.000 0.765 118 K HN 0.247 nan 8.250 nan 0.000 0.474 119 F N -0.133 119.900 119.950 0.138 0.000 2.682 119 F HA 0.195 4.723 4.527 0.002 0.000 0.308 119 F C 0.539 176.398 175.800 0.097 0.000 1.093 119 F CA -0.488 57.597 58.000 0.141 0.000 1.244 119 F CB 0.624 39.781 39.000 0.260 0.000 1.052 119 F HN -0.151 nan 8.300 nan 0.000 0.573 120 T N -2.869 111.794 114.554 0.181 0.000 2.932 120 T HA 0.398 4.749 4.350 0.002 0.000 0.289 120 T C 0.041 174.784 174.700 0.072 0.000 1.039 120 T CA -0.905 61.267 62.100 0.120 0.000 1.024 120 T CB 1.927 70.855 68.868 0.101 0.000 1.090 120 T HN -0.208 nan 8.240 nan 0.000 0.496 121 N N 0.508 119.243 118.700 0.059 0.000 2.240 121 N HA 0.117 4.858 4.740 0.002 0.000 0.250 121 N C 1.499 177.026 175.510 0.028 0.000 1.316 121 N CA -0.364 52.709 53.050 0.039 0.000 0.894 121 N CB 0.126 38.633 38.487 0.033 0.000 1.101 121 N HN 0.800 nan 8.380 nan 0.000 0.491 122 E N 0.337 120.550 120.200 0.021 0.000 2.038 122 E HA -0.246 4.105 4.350 0.002 0.000 0.195 122 E C 1.146 177.756 176.600 0.017 0.000 1.000 122 E CA 1.258 57.667 56.400 0.015 0.000 0.803 122 E CB -0.057 29.649 29.700 0.011 0.000 0.750 122 E HN 0.536 nan 8.360 nan 0.000 0.448 123 E N 0.226 120.436 120.200 0.017 0.000 2.333 123 E HA -0.100 4.251 4.350 0.002 0.000 0.198 123 E C 0.731 177.344 176.600 0.023 0.000 1.007 123 E CA 0.942 57.352 56.400 0.017 0.000 0.845 123 E CB -0.144 29.565 29.700 0.015 0.000 0.766 123 E HN 0.361 nan 8.360 nan 0.000 0.507 124 G N 0.967 109.785 108.800 0.029 0.000 2.248 124 G HA2 -0.339 3.622 3.960 0.002 0.000 0.263 124 G HA3 -0.339 3.622 3.960 0.002 0.000 0.263 124 G C -0.264 174.662 174.900 0.043 0.000 1.082 124 G CA 0.339 45.462 45.100 0.038 0.000 0.863 124 G HN 0.419 nan 8.290 nan 0.000 0.495 125 E N 0.011 120.236 120.200 0.043 0.000 2.227 125 E HA 0.467 4.819 4.350 0.002 0.000 0.282 125 E C 0.783 177.421 176.600 0.063 0.000 1.015 125 E CA -0.829 55.598 56.400 0.044 0.000 0.823 125 E CB 1.101 30.819 29.700 0.031 0.000 1.081 125 E HN 0.138 nan 8.360 nan 0.000 0.396 126 V N 6.911 126.867 119.914 0.070 0.000 2.493 126 V HA -0.073 4.048 4.120 0.002 0.000 0.292 126 V C 1.198 177.333 176.094 0.069 0.000 1.016 126 V CA 0.634 62.990 62.300 0.092 0.000 1.097 126 V CB 0.010 31.886 31.823 0.087 0.000 0.947 126 V HN 0.652 nan 8.190 nan 0.000 0.479 127 I N 2.960 123.589 120.570 0.098 0.000 3.861 127 I HA 0.371 4.542 4.170 0.002 0.000 0.329 127 I C 0.043 176.194 176.117 0.057 0.000 1.321 127 I CA 0.243 61.591 61.300 0.080 0.000 1.126 127 I CB 0.254 38.316 38.000 0.104 0.000 1.018 127 I HN 0.314 nan 8.210 nan 0.000 0.407 128 V N 1.239 121.148 119.914 -0.007 0.000 2.789 128 V HA 0.280 4.401 4.120 0.002 0.000 0.311 128 V C 0.041 176.033 176.094 -0.169 0.000 1.073 128 V CA -0.460 61.771 62.300 -0.116 0.000 0.921 128 V CB 2.295 33.936 31.823 -0.304 0.000 1.009 128 V HN 0.104 nan 8.190 nan 0.000 0.426 129 D N 1.861 122.174 120.400 -0.146 0.000 2.162 129 D HA 0.043 4.684 4.640 0.002 0.000 0.205 129 D C 0.604 176.829 176.300 -0.125 0.000 0.964 129 D CA 0.914 54.843 54.000 -0.118 0.000 0.847 129 D CB 0.618 41.353 40.800 -0.108 0.000 0.988 129 D HN 0.779 nan 8.370 nan 0.000 0.480 130 Q N -1.049 118.663 119.800 -0.146 0.000 2.482 130 Q HA 0.388 4.729 4.340 0.002 0.000 0.286 130 Q C -1.572 174.299 176.000 -0.215 0.000 1.007 130 Q CA -0.808 54.930 55.803 -0.109 0.000 0.801 130 Q CB 1.019 29.786 28.738 0.049 0.000 1.455 130 Q HN -0.201 nan 8.270 nan 0.000 0.398 131 F N 1.148 121.020 119.950 -0.131 0.000 2.396 131 F HA 0.423 4.951 4.527 0.002 0.000 0.343 131 F C -0.289 175.337 175.800 -0.289 0.000 1.104 131 F CA -0.794 57.055 58.000 -0.253 0.000 1.161 131 F CB 1.284 40.052 39.000 -0.386 0.000 1.146 131 F HN 0.450 nan 8.300 nan 0.000 0.522 132 L N 5.802 126.896 121.223 -0.215 0.000 2.295 132 L HA 0.518 4.859 4.340 0.002 0.000 0.281 132 L C -0.781 175.897 176.870 -0.319 0.000 1.018 132 L CA -0.215 54.355 54.840 -0.450 0.000 0.841 132 L CB 0.175 41.649 42.059 -0.974 0.000 1.218 132 L HN 0.415 nan 8.230 nan 0.000 0.424 133 I N 4.234 124.659 120.570 -0.241 0.000 2.336 133 I HA 0.339 4.510 4.170 0.002 0.000 0.292 133 I C -0.564 175.467 176.117 -0.144 0.000 0.991 133 I CA -0.476 60.723 61.300 -0.168 0.000 1.227 133 I CB 1.254 39.161 38.000 -0.154 0.000 1.366 133 I HN 0.511 nan 8.210 nan 0.000 0.466 134 C N 7.327 126.561 119.300 -0.110 0.000 2.329 134 C HA 0.755 5.216 4.460 0.002 0.000 0.329 134 C C -0.032 174.930 174.990 -0.046 0.000 1.275 134 C CA -0.640 58.339 59.018 -0.066 0.000 1.726 134 C CB 0.354 28.074 27.740 -0.033 0.000 2.291 134 C HN 0.573 nan 8.230 nan 0.000 0.514 135 L N 2.139 123.351 121.223 -0.018 0.000 2.434 135 L HA 0.720 5.062 4.340 0.002 0.000 0.260 135 L C 0.443 177.325 176.870 0.019 0.000 0.983 135 L CA -0.300 54.542 54.840 0.004 0.000 0.820 135 L CB 1.671 43.744 42.059 0.024 0.000 1.361 135 L HN 0.815 nan 8.230 nan 0.000 0.410 136 G N 0.209 109.024 108.800 0.026 0.000 2.395 136 G HA2 0.516 4.477 3.960 0.002 0.000 0.283 136 G HA3 0.516 4.477 3.960 0.002 0.000 0.283 136 G C 0.249 175.179 174.900 0.050 0.000 1.178 136 G CA -0.043 45.079 45.100 0.037 0.000 0.837 136 G HN 0.783 nan 8.290 nan 0.000 0.518 137 A N 1.455 124.309 122.820 0.056 0.000 2.532 137 A HA 0.543 4.864 4.320 0.002 0.000 0.273 137 A C 1.579 179.195 177.584 0.053 0.000 1.342 137 A CA 0.709 52.781 52.037 0.058 0.000 0.929 137 A CB -0.096 18.944 19.000 0.067 0.000 1.051 137 A HN 0.892 nan 8.150 nan 0.000 0.521 138 G N -0.373 108.458 108.800 0.052 0.000 2.834 138 G HA2 0.402 4.363 3.960 0.002 0.000 0.204 138 G HA3 0.402 4.363 3.960 0.002 0.000 0.204 138 G C 0.910 175.837 174.900 0.044 0.000 1.176 138 G CA 0.537 45.665 45.100 0.046 0.000 0.818 138 G HN 0.701 nan 8.290 nan 0.000 0.638 139 G N -0.308 108.522 108.800 0.050 0.000 2.636 139 G HA2 0.389 4.350 3.960 0.002 0.000 0.246 139 G HA3 0.389 4.350 3.960 0.002 0.000 0.246 139 G C 1.128 176.062 174.900 0.056 0.000 1.216 139 G CA 0.357 45.489 45.100 0.053 0.000 0.854 139 G HN 0.562 nan 8.290 nan 0.000 0.572 140 G N -1.354 107.477 108.800 0.052 0.000 2.712 140 G HA2 0.045 4.006 3.960 0.002 0.000 0.212 140 G HA3 0.045 4.006 3.960 0.002 0.000 0.212 140 G C 1.330 176.270 174.900 0.068 0.000 1.142 140 G CA 0.923 46.046 45.100 0.039 0.000 0.789 140 G HN 0.459 nan 8.290 nan 0.000 0.535 141 V N 0.780 120.772 119.914 0.129 0.000 2.878 141 V HA 0.124 4.245 4.120 0.002 0.000 0.250 141 V C 2.766 179.083 176.094 0.372 0.000 1.075 141 V CA 1.470 63.921 62.300 0.253 0.000 1.096 141 V CB -0.057 31.939 31.823 0.288 0.000 0.724 141 V HN 0.349 nan 8.190 nan 0.000 0.467 142 G N 0.576 109.498 108.800 0.203 0.000 2.572 142 G HA2 -0.144 3.817 3.960 0.002 0.000 0.214 142 G HA3 -0.144 3.817 3.960 0.002 0.000 0.214 142 G C 1.629 176.624 174.900 0.159 0.000 1.246 142 G CA 1.200 46.401 45.100 0.168 0.000 0.835 142 G HN 0.380 nan 8.290 nan 0.000 0.551 143 T N 1.343 115.952 114.554 0.093 0.000 2.714 143 T HA -0.181 4.170 4.350 0.002 0.000 0.268 143 T C 2.371 177.088 174.700 0.027 0.000 1.036 143 T CA 1.765 63.899 62.100 0.056 0.000 1.148 143 T CB -0.728 68.164 68.868 0.039 0.000 0.856 143 T HN 0.388 nan 8.240 nan 0.000 0.462 144 G N -0.161 108.648 108.800 0.016 0.000 2.418 144 G HA2 -0.181 3.781 3.960 0.002 0.000 0.217 144 G HA3 -0.181 3.781 3.960 0.002 0.000 0.217 144 G C 1.214 175.992 174.900 -0.202 0.000 1.158 144 G CA 0.457 45.494 45.100 -0.104 0.000 0.771 144 G HN 0.568 nan 8.290 nan 0.000 0.545 145 W N 1.160 122.375 121.300 -0.142 0.000 2.425 145 W HA 0.133 4.794 4.660 0.002 0.000 0.277 145 W C 2.688 179.115 176.519 -0.153 0.000 1.231 145 W CA 0.809 58.045 57.345 -0.182 0.000 1.248 145 W CB -0.228 29.147 29.460 -0.141 0.000 1.117 145 W HN 0.210 nan 8.180 nan 0.000 0.568 146 G N -0.610 108.237 108.800 0.079 0.000 2.421 146 G HA2 -0.268 3.693 3.960 0.002 0.000 0.216 146 G HA3 -0.268 3.693 3.960 0.002 0.000 0.216 146 G C 1.643 176.509 174.900 -0.055 0.000 1.171 146 G CA 1.418 46.523 45.100 0.007 0.000 0.775 146 G HN 0.189 nan 8.290 nan 0.000 0.543 147 S N 0.242 115.896 115.700 -0.075 0.000 2.368 147 S HA -0.092 4.380 4.470 0.002 0.000 0.225 147 S C 2.175 176.687 174.600 -0.146 0.000 1.030 147 S CA 1.068 59.212 58.200 -0.094 0.000 0.999 147 S CB -0.300 62.845 63.200 -0.092 0.000 0.844 147 S HN 0.254 nan 8.310 nan 0.000 0.459 148 L N 2.133 123.203 121.223 -0.255 0.000 1.989 148 L HA -0.077 4.264 4.340 0.002 0.000 0.211 148 L C 2.201 178.937 176.870 -0.223 0.000 1.071 148 L CA 1.702 56.315 54.840 -0.379 0.000 0.749 148 L CB -0.950 40.631 42.059 -0.797 0.000 0.890 148 L HN 0.136 nan 8.230 nan 0.000 0.431 149 V N -0.185 119.665 119.914 -0.108 0.000 2.287 149 V HA -0.339 3.782 4.120 0.002 0.000 0.248 149 V C 2.646 178.721 176.094 -0.032 0.000 1.053 149 V CA 2.141 64.448 62.300 0.011 0.000 1.027 149 V CB -0.635 31.177 31.823 -0.018 0.000 0.646 149 V HN 0.478 nan 8.190 nan 0.000 0.447 150 L N -0.778 120.369 121.223 -0.127 0.000 2.079 150 L HA -0.287 4.054 4.340 0.002 0.000 0.210 150 L C 2.630 179.530 176.870 0.050 0.000 1.081 150 L CA 1.770 56.500 54.840 -0.183 0.000 0.752 150 L CB -0.608 41.363 42.059 -0.148 0.000 0.896 150 L HN 0.399 nan 8.230 nan 0.000 0.433 151 Q N -0.029 119.786 119.800 0.025 0.000 2.016 151 Q HA -0.175 4.166 4.340 0.002 0.000 0.200 151 Q C 2.414 178.453 176.000 0.066 0.000 0.978 151 Q CA 1.399 57.231 55.803 0.049 0.000 0.833 151 Q CB -0.110 28.607 28.738 -0.035 0.000 0.895 151 Q HN 0.471 nan 8.270 nan 0.000 0.427 152 L N 0.342 121.565 121.223 0.001 0.000 2.129 152 L HA -0.239 4.102 4.340 0.002 0.000 0.212 152 L C 2.263 179.276 176.870 0.238 0.000 1.087 152 L CA 0.972 55.806 54.840 -0.009 0.000 0.757 152 L CB -0.539 41.368 42.059 -0.252 0.000 0.896 152 L HN 0.321 nan 8.230 nan 0.000 0.434 153 I N -0.601 120.154 120.570 0.309 0.000 2.226 153 I HA -0.273 3.898 4.170 0.002 0.000 0.245 153 I C 2.806 179.130 176.117 0.345 0.000 1.100 153 I CA 1.194 62.705 61.300 0.351 0.000 1.374 153 I CB -0.298 37.802 38.000 0.167 0.000 1.057 153 I HN 0.192 nan 8.210 nan 0.000 0.413 154 R N 0.888 121.592 120.500 0.340 0.000 2.073 154 R HA -0.155 4.186 4.340 0.002 0.000 0.234 154 R C 1.644 178.056 176.300 0.187 0.000 1.134 154 R CA 1.318 57.574 56.100 0.258 0.000 0.952 154 R CB -0.193 30.231 30.300 0.207 0.000 0.850 154 R HN 0.395 nan 8.270 nan 0.000 0.433 155 E N 1.093 121.394 120.200 0.169 0.000 2.505 155 E HA -0.100 4.251 4.350 0.002 0.000 0.197 155 E C -0.370 176.336 176.600 0.178 0.000 1.111 155 E CA 0.024 56.512 56.400 0.147 0.000 0.887 155 E CB 0.032 29.805 29.700 0.121 0.000 0.913 155 E HN 0.258 nan 8.360 nan 0.000 0.517 156 Q N -1.492 118.431 119.800 0.206 0.000 2.435 156 Q HA -0.273 4.068 4.340 0.002 0.000 0.286 156 Q C 0.618 176.723 176.000 0.175 0.000 1.229 156 Q CA 0.477 56.400 55.803 0.199 0.000 0.884 156 Q CB -2.039 26.789 28.738 0.151 0.000 1.245 156 Q HN 0.476 nan 8.270 nan 0.000 0.488 157 F N -0.115 119.835 119.950 -0.001 0.000 2.259 157 F HA 0.031 4.559 4.527 0.002 0.000 0.298 157 F C 0.562 176.197 175.800 -0.276 0.000 1.088 157 F CA 0.723 58.617 58.000 -0.178 0.000 1.358 157 F CB 0.349 39.147 39.000 -0.337 0.000 1.040 157 F HN 0.073 nan 8.300 nan 0.000 0.505 158 F N 1.306 121.317 119.950 0.102 0.000 2.404 158 F HA 0.293 4.821 4.527 0.002 0.000 0.345 158 F C -1.195 174.631 175.800 0.043 0.000 1.110 158 F CA -2.037 55.942 58.000 -0.035 0.000 1.130 158 F CB 0.318 39.277 39.000 -0.069 0.000 1.129 158 F HN -0.215 nan 8.300 nan 0.000 0.500 159 P HA -0.068 nan 4.420 nan 0.000 0.222 159 P C -0.462 176.994 177.300 0.260 0.000 1.147 159 P CA 0.907 64.152 63.100 0.241 0.000 0.790 159 P CB 0.005 31.868 31.700 0.272 0.000 0.780 160 C N -7.049 112.477 119.300 0.377 0.000 3.336 160 C HA 0.621 5.082 4.460 0.002 0.000 0.339 160 C C -2.901 172.230 174.990 0.234 0.000 1.468 160 C CA -2.821 56.338 59.018 0.234 0.000 1.287 160 C CB 0.766 28.575 27.740 0.114 0.000 1.682 160 C HN -0.154 nan 8.230 nan 0.000 0.451 161 P HA 0.302 nan 4.420 nan 0.000 0.268 161 P C -0.795 176.521 177.300 0.026 0.000 1.208 161 P CA 0.109 63.233 63.100 0.041 0.000 0.777 161 P CB 0.318 32.018 31.700 -0.000 0.000 0.875 162 V N 1.718 121.573 119.914 -0.098 0.000 2.513 162 V HA 0.450 4.571 4.120 0.002 0.000 0.299 162 V C 0.159 176.148 176.094 -0.176 0.000 1.035 162 V CA -0.257 61.922 62.300 -0.203 0.000 0.889 162 V CB 1.734 33.273 31.823 -0.475 0.000 0.988 162 V HN 0.526 nan 8.190 nan 0.000 0.440 163 S N 5.401 121.003 115.700 -0.164 0.000 2.482 163 S HA 0.749 5.220 4.470 0.002 0.000 0.303 163 S C -0.700 173.777 174.600 -0.204 0.000 1.091 163 S CA -0.660 57.442 58.200 -0.164 0.000 1.057 163 S CB 0.947 64.067 63.200 -0.133 0.000 1.031 163 S HN 0.644 nan 8.310 nan 0.000 0.485 164 M N 4.240 123.735 119.600 -0.176 0.000 2.227 164 M HA 0.446 4.927 4.480 0.002 0.000 0.335 164 M C -1.286 174.961 176.300 -0.088 0.000 1.053 164 M CA -0.802 54.409 55.300 -0.147 0.000 0.973 164 M CB 1.715 34.229 32.600 -0.144 0.000 1.623 164 M HN 0.499 nan 8.290 nan 0.000 0.434 165 L N 5.957 127.133 121.223 -0.079 0.000 2.277 165 L HA 0.603 4.944 4.340 0.002 0.000 0.284 165 L C -1.334 175.547 176.870 0.018 0.000 1.028 165 L CA 0.065 54.899 54.840 -0.010 0.000 0.835 165 L CB 0.454 42.498 42.059 -0.025 0.000 1.215 165 L HN 0.598 nan 8.230 nan 0.000 0.425 166 I N 3.192 123.798 120.570 0.060 0.000 2.433 166 I HA 0.382 4.553 4.170 0.002 0.000 0.292 166 I C -0.038 176.126 176.117 0.079 0.000 1.001 166 I CA -0.392 60.947 61.300 0.065 0.000 1.119 166 I CB 2.143 40.192 38.000 0.081 0.000 1.289 166 I HN 0.538 nan 8.210 nan 0.000 0.438 167 S N 6.591 122.329 115.700 0.064 0.000 2.508 167 S HA 0.648 5.119 4.470 0.002 0.000 0.284 167 S C -0.616 174.030 174.600 0.076 0.000 1.192 167 S CA -0.612 57.630 58.200 0.069 0.000 1.070 167 S CB 0.580 63.815 63.200 0.058 0.000 1.004 167 S HN 0.411 nan 8.310 nan 0.000 0.493 168 L N 6.401 127.670 121.223 0.077 0.000 2.295 168 L HA 0.496 4.837 4.340 0.002 0.000 0.285 168 L C -1.974 174.937 176.870 0.069 0.000 1.035 168 L CA -2.321 52.558 54.840 0.065 0.000 0.806 168 L CB 1.525 43.612 42.059 0.047 0.000 1.214 168 L HN 0.517 nan 8.230 nan 0.000 0.426 169 P HA 0.100 nan 4.420 nan 0.000 0.269 169 P C 0.012 177.341 177.300 0.048 0.000 1.215 169 P CA -0.219 62.920 63.100 0.066 0.000 0.780 169 P CB 1.216 32.943 31.700 0.046 0.000 0.898 170 S N 1.097 116.834 115.700 0.062 0.000 2.325 170 S HA 0.096 4.568 4.470 0.002 0.000 0.213 170 S C 1.344 175.939 174.600 -0.009 0.000 1.031 170 S CA 1.503 59.713 58.200 0.017 0.000 0.984 170 S CB -0.682 62.535 63.200 0.028 0.000 0.939 170 S HN 0.825 nan 8.310 nan 0.000 0.438 171 G N 1.261 110.063 108.800 0.003 0.000 4.809 171 G HA2 0.331 4.292 3.960 0.002 0.000 0.225 171 G HA3 0.331 4.292 3.960 0.002 0.000 0.225 171 G C -1.598 173.302 174.900 -0.000 0.000 1.929 171 G CA -0.582 44.512 45.100 -0.009 0.000 0.616 171 G HN 0.265 nan 8.290 nan 0.000 0.286 172 D N 1.187 121.592 120.400 0.009 0.000 2.303 172 D HA 0.512 5.153 4.640 0.002 0.000 0.236 172 D C -0.619 175.682 176.300 0.001 0.000 1.068 172 D CA -2.100 51.906 54.000 0.009 0.000 0.830 172 D CB 2.640 43.453 40.800 0.021 0.000 1.109 172 D HN 0.023 nan 8.370 nan 0.000 0.496 173 P HA -0.144 nan 4.420 nan 0.000 0.218 173 P C 0.490 177.785 177.300 -0.009 0.000 1.148 173 P CA 0.943 64.036 63.100 -0.011 0.000 0.822 173 P CB 0.476 32.169 31.700 -0.012 0.000 0.784 174 D N 0.249 120.648 120.400 -0.001 0.000 2.091 174 D HA -0.121 4.520 4.640 0.002 0.000 0.199 174 D C 2.025 178.328 176.300 0.005 0.000 0.980 174 D CA 1.055 55.056 54.000 0.002 0.000 0.831 174 D CB -0.260 40.544 40.800 0.006 0.000 0.987 174 D HN 0.304 nan 8.370 nan 0.000 0.460 175 E N 0.537 120.744 120.200 0.012 0.000 2.038 175 E HA -0.164 4.187 4.350 0.002 0.000 0.195 175 E C 2.299 178.906 176.600 0.012 0.000 1.000 175 E CA 0.585 56.996 56.400 0.019 0.000 0.803 175 E CB 0.039 29.756 29.700 0.028 0.000 0.750 175 E HN 0.208 nan 8.360 nan 0.000 0.448 176 I N 1.485 122.055 120.570 0.001 0.000 2.163 176 I HA -0.266 3.905 4.170 0.002 0.000 0.243 176 I C 2.277 178.379 176.117 -0.025 0.000 1.085 176 I CA 1.410 62.701 61.300 -0.015 0.000 1.347 176 I CB -1.162 36.819 38.000 -0.031 0.000 1.044 176 I HN 0.153 nan 8.210 nan 0.000 0.408 177 N N 1.493 120.180 118.700 -0.022 0.000 2.058 177 N HA -0.196 4.545 4.740 0.002 0.000 0.191 177 N C 1.568 177.077 175.510 -0.003 0.000 1.037 177 N CA 1.566 54.603 53.050 -0.022 0.000 0.848 177 N CB -0.120 38.357 38.487 -0.017 0.000 1.021 177 N HN 0.208 nan 8.380 nan 0.000 0.422 178 N N 0.404 119.108 118.700 0.007 0.000 2.096 178 N HA -0.219 4.522 4.740 0.002 0.000 0.195 178 N C 1.529 177.059 175.510 0.032 0.000 1.017 178 N CA 1.538 54.599 53.050 0.018 0.000 0.870 178 N CB -0.726 37.772 38.487 0.019 0.000 1.024 178 N HN 0.430 nan 8.380 nan 0.000 0.434 179 A N 1.123 123.964 122.820 0.034 0.000 1.933 179 A HA -0.061 4.261 4.320 0.002 0.000 0.218 179 A C 2.457 180.090 177.584 0.082 0.000 1.175 179 A CA 0.929 52.998 52.037 0.054 0.000 0.628 179 A CB -0.630 18.396 19.000 0.043 0.000 0.814 179 A HN 0.233 nan 8.150 nan 0.000 0.444 180 L N -0.084 121.168 121.223 0.049 0.000 2.056 180 L HA -0.138 4.203 4.340 0.002 0.000 0.207 180 L C 2.708 179.681 176.870 0.172 0.000 1.078 180 L CA 1.414 56.305 54.840 0.085 0.000 0.749 180 L CB -0.732 41.276 42.059 -0.084 0.000 0.901 180 L HN 0.449 nan 8.230 nan 0.000 0.433 181 V N -1.718 118.254 119.914 0.097 0.000 2.490 181 V HA -0.234 3.887 4.120 0.002 0.000 0.250 181 V C 2.335 178.487 176.094 0.096 0.000 1.061 181 V CA 1.562 63.917 62.300 0.092 0.000 1.064 181 V CB -0.495 31.358 31.823 0.051 0.000 0.670 181 V HN 0.330 nan 8.190 nan 0.000 0.461 182 L N -0.092 121.186 121.223 0.092 0.000 2.005 182 L HA 0.027 4.368 4.340 0.002 0.000 0.207 182 L C 2.411 179.349 176.870 0.114 0.000 1.072 182 L CA 2.070 56.959 54.840 0.081 0.000 0.744 182 L CB -0.564 41.535 42.059 0.067 0.000 0.895 182 L HN 0.295 nan 8.230 nan 0.000 0.433 183 L N -1.160 120.165 121.223 0.170 0.000 2.079 183 L HA -0.234 4.107 4.340 0.002 0.000 0.210 183 L C 2.711 179.661 176.870 0.132 0.000 1.081 183 L CA 1.469 56.432 54.840 0.205 0.000 0.752 183 L CB -0.679 41.563 42.059 0.304 0.000 0.896 183 L HN 0.377 nan 8.230 nan 0.000 0.433 184 S N -0.358 115.436 115.700 0.156 0.000 2.356 184 S HA -0.259 4.213 4.470 0.002 0.000 0.223 184 S C 1.952 176.598 174.600 0.077 0.000 1.032 184 S CA 1.664 59.917 58.200 0.088 0.000 1.005 184 S CB -0.103 63.189 63.200 0.153 0.000 0.867 184 S HN 0.445 nan 8.310 nan 0.000 0.449 185 E N -0.089 120.165 120.200 0.089 0.000 2.153 185 E HA -0.098 4.253 4.350 0.002 0.000 0.194 185 E C 1.899 178.564 176.600 0.108 0.000 0.988 185 E CA 1.063 57.516 56.400 0.088 0.000 0.811 185 E CB -0.115 29.625 29.700 0.067 0.000 0.746 185 E HN 0.600 nan 8.360 nan 0.000 0.466 186 I N 0.591 121.215 120.570 0.090 0.000 2.193 186 I HA -0.214 3.957 4.170 0.002 0.000 0.240 186 I C 2.207 178.392 176.117 0.113 0.000 1.084 186 I CA 1.230 62.571 61.300 0.068 0.000 1.365 186 I CB -0.184 37.837 38.000 0.035 0.000 1.064 186 I HN 0.098 nan 8.210 nan 0.000 0.410 187 D N 0.731 121.209 120.400 0.130 0.000 2.158 187 D HA -0.225 4.416 4.640 0.002 0.000 0.197 187 D C 2.106 178.468 176.300 0.102 0.000 0.995 187 D CA 1.309 55.386 54.000 0.129 0.000 0.846 187 D CB 0.118 40.941 40.800 0.039 0.000 0.941 187 D HN 0.163 nan 8.370 nan 0.000 0.456 188 E N -0.537 119.722 120.200 0.097 0.000 2.072 188 E HA -0.151 4.200 4.350 0.002 0.000 0.191 188 E C 2.023 178.683 176.600 0.100 0.000 0.985 188 E CA 0.382 56.832 56.400 0.082 0.000 0.801 188 E CB -0.627 29.116 29.700 0.071 0.000 0.750 188 E HN 0.433 nan 8.360 nan 0.000 0.452 189 F N 1.066 121.021 119.950 0.007 0.000 2.126 189 F HA -0.207 4.321 4.527 0.002 0.000 0.299 189 F C 2.421 178.223 175.800 0.003 0.000 1.096 189 F CA 1.444 59.447 58.000 0.005 0.000 1.255 189 F CB -0.062 38.930 39.000 -0.013 0.000 0.997 189 F HN -0.040 nan 8.300 nan 0.000 0.479 190 M N -0.484 119.275 119.600 0.265 0.000 2.159 190 M HA -0.197 4.284 4.480 0.002 0.000 0.263 190 M C 2.207 178.559 176.300 0.085 0.000 1.063 190 M CA 1.651 57.048 55.300 0.162 0.000 1.110 190 M CB -0.364 32.286 32.600 0.084 0.000 1.374 190 M HN 0.056 nan 8.290 nan 0.000 0.411 191 R N -0.082 120.456 120.500 0.063 0.000 2.073 191 R HA -0.144 4.197 4.340 0.002 0.000 0.229 191 R C 2.102 178.406 176.300 0.007 0.000 1.120 191 R CA 1.497 57.619 56.100 0.038 0.000 0.967 191 R CB -0.349 29.970 30.300 0.032 0.000 0.862 191 R HN 0.455 nan 8.270 nan 0.000 0.436 192 E N 1.326 121.501 120.200 -0.042 0.000 2.033 192 E HA -0.331 4.020 4.350 0.002 0.000 0.199 192 E C 2.069 178.629 176.600 -0.067 0.000 1.011 192 E CA 1.723 58.059 56.400 -0.106 0.000 0.815 192 E CB -0.041 29.507 29.700 -0.254 0.000 0.755 192 E HN 0.294 nan 8.360 nan 0.000 0.451 193 Q N -0.096 119.660 119.800 -0.074 0.000 2.135 193 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 193 Q C 1.707 177.814 176.000 0.177 0.000 0.981 193 Q CA 1.770 57.624 55.803 0.085 0.000 0.856 193 Q CB -0.001 28.782 28.738 0.076 0.000 0.902 193 Q HN 0.371 nan 8.270 nan 0.000 0.425 194 D N -0.101 120.358 120.400 0.099 0.000 2.219 194 D HA -0.145 4.496 4.640 0.002 0.000 0.205 194 D C 1.659 178.010 176.300 0.085 0.000 0.970 194 D CA 1.159 55.217 54.000 0.096 0.000 0.851 194 D CB 0.095 40.936 40.800 0.069 0.000 0.943 194 D HN 0.464 nan 8.370 nan 0.000 0.488 195 R N -0.223 120.310 120.500 0.056 0.000 2.312 195 R HA 0.181 4.522 4.340 0.002 0.000 0.205 195 R C 1.907 178.206 176.300 -0.001 0.000 0.904 195 R CA 0.178 56.293 56.100 0.024 0.000 1.052 195 R CB -0.095 30.208 30.300 0.004 0.000 1.014 195 R HN 0.128 nan 8.270 nan 0.000 0.503 196 L N -0.355 120.881 121.223 0.021 0.000 2.463 196 L HA 0.381 4.722 4.340 0.002 0.000 0.219 196 L C -0.193 176.487 176.870 -0.317 0.000 1.088 196 L CA 0.116 54.876 54.840 -0.133 0.000 0.849 196 L CB 0.287 42.260 42.059 -0.143 0.000 1.012 196 L HN 0.020 nan 8.230 nan 0.000 0.468 197 F N -0.618 119.330 119.950 -0.003 0.000 2.563 197 F HA 0.588 5.117 4.527 0.002 0.000 0.316 197 F C 0.901 176.709 175.800 0.014 0.000 1.076 197 F CA -0.942 57.063 58.000 0.010 0.000 0.921 197 F CB 1.279 40.291 39.000 0.020 0.000 1.209 197 F HN -0.244 nan 8.300 nan 0.000 0.462 198 G N 1.055 109.970 108.800 0.191 0.000 2.616 198 G HA2 0.098 4.059 3.960 0.002 0.000 0.268 198 G HA3 0.098 4.059 3.960 0.002 0.000 0.268 198 G C 0.654 175.623 174.900 0.116 0.000 1.213 198 G CA -0.534 44.636 45.100 0.117 0.000 0.926 198 G HN 0.621 nan 8.290 nan 0.000 0.523 199 N N -0.033 118.715 118.700 0.081 0.000 2.069 199 N HA -0.143 4.598 4.740 0.002 0.000 0.191 199 N C 2.497 178.045 175.510 0.064 0.000 1.031 199 N CA 1.738 54.830 53.050 0.070 0.000 0.852 199 N CB -0.368 38.154 38.487 0.058 0.000 1.018 199 N HN 0.380 nan 8.380 nan 0.000 0.423 200 S N 0.657 116.394 115.700 0.061 0.000 2.423 200 S HA -0.031 4.440 4.470 0.002 0.000 0.231 200 S C 0.229 174.864 174.600 0.058 0.000 1.014 200 S CA 0.406 58.637 58.200 0.051 0.000 0.965 200 S CB -0.130 63.097 63.200 0.044 0.000 0.785 200 S HN 0.310 nan 8.310 nan 0.000 0.495 201 D N 1.197 121.651 120.400 0.090 0.000 2.399 201 D HA 0.220 4.861 4.640 0.002 0.000 0.241 201 D C 0.005 176.340 176.300 0.058 0.000 1.133 201 D CA 0.008 54.079 54.000 0.119 0.000 0.890 201 D CB 0.422 41.376 40.800 0.256 0.000 1.201 201 D HN 0.150 nan 8.370 nan 0.000 0.432 202 I N 2.025 122.619 120.570 0.039 0.000 2.517 202 I HA -0.036 4.135 4.170 0.002 0.000 0.285 202 I C 0.683 176.714 176.117 -0.144 0.000 1.106 202 I CA 0.095 61.380 61.300 -0.024 0.000 1.402 202 I CB 0.310 38.309 38.000 -0.001 0.000 1.399 202 I HN -0.059 nan 8.210 nan 0.000 0.535 203 K N 8.689 128.972 120.400 -0.195 0.000 2.172 203 K HA 0.287 4.608 4.320 0.002 0.000 0.276 203 K C -1.719 174.721 176.600 -0.267 0.000 1.013 203 K CA -1.419 54.644 56.287 -0.374 0.000 0.913 203 K CB 0.838 33.196 32.500 -0.236 0.000 1.055 203 K HN 0.165 nan 8.250 nan 0.000 0.461 204 P HA -0.141 nan 4.420 nan 0.000 0.218 204 P C -0.437 176.828 177.300 -0.058 0.000 1.149 204 P CA 0.701 63.745 63.100 -0.094 0.000 0.817 204 P CB 0.276 31.979 31.700 0.004 0.000 0.785 205 L N -1.108 120.078 121.223 -0.061 0.000 2.283 205 L HA 0.553 4.894 4.340 0.002 0.000 0.281 205 L C 1.094 177.897 176.870 -0.112 0.000 1.033 205 L CA -0.855 53.906 54.840 -0.131 0.000 0.848 205 L CB 0.243 42.186 42.059 -0.194 0.000 1.226 205 L HN -0.183 nan 8.230 nan 0.000 0.429 206 A N 4.419 127.177 122.820 -0.104 0.000 1.930 206 A HA 0.050 4.371 4.320 0.002 0.000 0.217 206 A C 0.479 178.023 177.584 -0.067 0.000 1.175 206 A CA 1.597 53.593 52.037 -0.069 0.000 0.627 206 A CB -0.721 18.259 19.000 -0.033 0.000 0.815 206 A HN 0.933 nan 8.150 nan 0.000 0.443 207 N N -4.520 114.120 118.700 -0.101 0.000 3.545 207 N HA 0.386 5.127 4.740 0.002 0.000 0.227 207 N C -1.645 173.767 175.510 -0.164 0.000 1.380 207 N CA -0.443 52.540 53.050 -0.112 0.000 0.892 207 N CB 1.045 39.508 38.487 -0.040 0.000 1.441 207 N HN 0.004 nan 8.380 nan 0.000 0.497 208 V N 0.668 120.457 119.914 -0.209 0.000 2.483 208 V HA 0.538 4.659 4.120 0.002 0.000 0.297 208 V C -0.664 175.451 176.094 0.036 0.000 1.027 208 V CA -0.528 61.669 62.300 -0.171 0.000 0.855 208 V CB 1.248 32.847 31.823 -0.372 0.000 0.995 208 V HN 0.676 nan 8.190 nan 0.000 0.424 209 I N 5.987 126.616 120.570 0.098 0.000 2.328 209 I HA 0.495 4.666 4.170 0.002 0.000 0.287 209 I C -0.039 176.238 176.117 0.267 0.000 1.012 209 I CA -0.736 60.698 61.300 0.224 0.000 1.195 209 I CB 1.714 39.841 38.000 0.213 0.000 1.350 209 I HN 0.515 nan 8.210 nan 0.000 0.464 210 V N 3.046 123.173 119.914 0.355 0.000 2.612 210 V HA 0.622 4.743 4.120 0.002 0.000 0.301 210 V C -0.533 175.699 176.094 0.230 0.000 1.046 210 V CA -0.438 62.023 62.300 0.268 0.000 0.946 210 V CB 1.759 33.727 31.823 0.243 0.000 1.003 210 V HN 0.780 nan 8.190 nan 0.000 0.459 211 N N 2.060 120.832 118.700 0.119 0.000 2.296 211 N HA 0.491 5.232 4.740 0.002 0.000 0.294 211 N C -1.748 173.799 175.510 0.062 0.000 1.033 211 N CA -0.566 52.514 53.050 0.050 0.000 0.839 211 N CB 1.944 40.412 38.487 -0.033 0.000 1.395 211 N HN 0.939 nan 8.380 nan 0.000 0.479 212 D N 0.766 121.194 120.400 0.048 0.000 2.317 212 D HA 0.249 4.890 4.640 0.002 0.000 0.234 212 D C 0.491 176.822 176.300 0.052 0.000 1.112 212 D CA -0.300 53.721 54.000 0.034 0.000 0.840 212 D CB 0.696 41.495 40.800 -0.003 0.000 1.078 212 D HN 0.327 nan 8.370 nan 0.000 0.486 213 N N 1.855 120.611 118.700 0.093 0.000 2.149 213 N HA -0.142 4.599 4.740 0.002 0.000 0.188 213 N C 1.307 176.771 175.510 -0.075 0.000 1.019 213 N CA 1.255 54.396 53.050 0.153 0.000 0.857 213 N CB -0.113 38.524 38.487 0.251 0.000 0.997 213 N HN 0.478 nan 8.380 nan 0.000 0.426 214 T N 0.484 114.984 114.554 -0.089 0.000 2.674 214 T HA -0.182 4.170 4.350 0.002 0.000 0.265 214 T C 1.881 176.481 174.700 -0.167 0.000 1.039 214 T CA 1.404 63.409 62.100 -0.157 0.000 1.150 214 T CB -0.364 68.441 68.868 -0.104 0.000 0.864 214 T HN 0.200 nan 8.240 nan 0.000 0.427 215 Q N 0.901 120.635 119.800 -0.110 0.000 2.096 215 Q HA -0.021 4.320 4.340 0.002 0.000 0.204 215 Q C 2.117 178.015 176.000 -0.169 0.000 0.982 215 Q CA 1.725 57.459 55.803 -0.116 0.000 0.850 215 Q CB -0.471 28.224 28.738 -0.071 0.000 0.901 215 Q HN 0.547 nan 8.270 nan 0.000 0.422 216 M N -0.690 118.838 119.600 -0.120 0.000 2.156 216 M HA -0.143 4.338 4.480 0.002 0.000 0.264 216 M C 2.228 178.462 176.300 -0.110 0.000 1.067 216 M CA 1.504 56.752 55.300 -0.087 0.000 1.131 216 M CB -0.277 32.459 32.600 0.227 0.000 1.368 216 M HN 0.269 nan 8.290 nan 0.000 0.416 217 Q N -0.149 119.454 119.800 -0.328 0.000 2.135 217 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 217 Q C 2.162 177.982 176.000 -0.300 0.000 0.981 217 Q CA 1.372 56.839 55.803 -0.560 0.000 0.856 217 Q CB -0.214 27.926 28.738 -0.997 0.000 0.902 217 Q HN 0.440 nan 8.270 nan 0.000 0.425 218 R N 0.531 120.880 120.500 -0.252 0.000 2.066 218 R HA -0.108 4.233 4.340 0.002 0.000 0.232 218 R C 2.190 178.398 176.300 -0.154 0.000 1.131 218 R CA 1.128 57.118 56.100 -0.184 0.000 0.955 218 R CB -0.167 30.037 30.300 -0.161 0.000 0.851 218 R HN 0.238 nan 8.270 nan 0.000 0.432 219 I N 0.501 120.948 120.570 -0.205 0.000 2.286 219 I HA -0.292 3.879 4.170 0.002 0.000 0.248 219 I C 2.104 178.165 176.117 -0.094 0.000 1.115 219 I CA 1.244 62.411 61.300 -0.221 0.000 1.392 219 I CB -0.143 37.541 38.000 -0.526 0.000 1.065 219 I HN 0.201 nan 8.210 nan 0.000 0.418 220 I N 0.737 121.289 120.570 -0.031 0.000 2.286 220 I HA -0.214 3.957 4.170 0.002 0.000 0.245 220 I C 1.808 177.952 176.117 0.046 0.000 1.104 220 I CA 1.092 62.447 61.300 0.092 0.000 1.397 220 I CB -0.267 37.862 38.000 0.215 0.000 1.072 220 I HN 0.299 nan 8.210 nan 0.000 0.417 221 E N 0.364 120.556 120.200 -0.013 0.000 2.304 221 E HA 0.154 4.505 4.350 0.002 0.000 0.212 221 E C 0.752 177.335 176.600 -0.029 0.000 1.185 221 E CA 0.047 56.435 56.400 -0.019 0.000 1.326 221 E CB 0.308 29.982 29.700 -0.042 0.000 1.283 221 E HN 0.268 nan 8.360 nan 0.000 0.440 222 S N 0.589 116.275 115.700 -0.022 0.000 2.591 222 S HA -0.052 4.419 4.470 0.002 0.000 0.235 222 S C 0.991 175.593 174.600 0.002 0.000 1.074 222 S CA 0.025 58.214 58.200 -0.019 0.000 0.925 222 S CB 0.156 63.337 63.200 -0.031 0.000 0.818 222 S HN 0.524 nan 8.310 nan 0.000 0.535 236 W N 4.231 125.541 121.300 0.018 0.000 2.425 236 W HA 0.064 4.725 4.660 0.002 0.000 0.277 236 W C 0.392 176.934 176.519 0.037 0.000 1.231 236 W CA 0.582 57.947 57.345 0.033 0.000 1.248 236 W CB -0.432 29.047 29.460 0.033 0.000 1.117 236 W HN 0.434 nan 8.180 nan 0.000 0.568 237 K N 1.285 121.076 120.400 -1.016 0.000 2.002 237 K HA -0.236 4.086 4.320 0.002 0.000 0.209 237 K C 1.942 178.301 176.600 -0.401 0.000 1.048 237 K CA 2.002 57.693 56.287 -0.993 0.000 0.930 237 K CB -0.678 31.211 32.500 -1.018 0.000 0.714 237 K HN 0.117 nan 8.250 nan 0.000 0.438 238 E N 1.151 121.182 120.200 -0.281 0.000 2.136 238 E HA -0.239 4.112 4.350 0.002 0.000 0.202 238 E C 1.888 178.429 176.600 -0.099 0.000 1.019 238 E CA 1.766 58.073 56.400 -0.154 0.000 0.819 238 E CB 0.020 29.655 29.700 -0.109 0.000 0.739 238 E HN 0.046 nan 8.360 nan 0.000 0.458 239 V N 0.443 120.331 119.914 -0.044 0.000 2.407 239 V HA -0.168 3.953 4.120 0.002 0.000 0.245 239 V C 2.331 178.418 176.094 -0.011 0.000 1.041 239 V CA 1.543 63.851 62.300 0.014 0.000 1.040 239 V CB -0.566 31.325 31.823 0.113 0.000 0.671 239 V HN 0.508 nan 8.190 nan 0.000 0.455 240 A N 0.647 123.500 122.820 0.055 0.000 1.865 240 A HA -0.254 4.067 4.320 0.002 0.000 0.217 240 A C 2.049 179.565 177.584 -0.112 0.000 1.191 240 A CA 2.193 54.275 52.037 0.075 0.000 0.623 240 A CB -0.791 18.342 19.000 0.222 0.000 0.826 240 A HN 0.581 nan 8.150 nan 0.000 0.444 241 N N 0.771 119.400 118.700 -0.119 0.000 2.061 241 N HA -0.163 4.578 4.740 0.002 0.000 0.193 241 N C 1.278 176.702 175.510 -0.144 0.000 1.030 241 N CA 1.714 54.684 53.050 -0.132 0.000 0.856 241 N CB -0.609 37.797 38.487 -0.135 0.000 1.023 241 N HN 0.472 nan 8.380 nan 0.000 0.424 242 D N 0.695 121.015 120.400 -0.133 0.000 2.104 242 D HA -0.102 4.539 4.640 0.002 0.000 0.194 242 D C 1.604 177.829 176.300 -0.125 0.000 0.994 242 D CA 0.763 54.699 54.000 -0.107 0.000 0.830 242 D CB -0.441 40.317 40.800 -0.071 0.000 0.959 242 D HN 0.310 nan 8.370 nan 0.000 0.452 243 N N 0.390 118.931 118.700 -0.265 0.000 2.043 243 N HA -0.120 4.621 4.740 0.002 0.000 0.193 243 N C 2.112 177.483 175.510 -0.232 0.000 1.037 243 N CA 0.877 53.673 53.050 -0.423 0.000 0.851 243 N CB -0.291 37.450 38.487 -1.245 0.000 1.027 243 N HN 0.061 nan 8.380 nan 0.000 0.422 244 V N 1.466 121.229 119.914 -0.251 0.000 2.237 244 V HA -0.185 3.936 4.120 0.002 0.000 0.245 244 V C 2.582 178.755 176.094 0.131 0.000 1.046 244 V CA 1.364 63.621 62.300 -0.072 0.000 1.007 244 V CB -0.602 31.103 31.823 -0.197 0.000 0.638 244 V HN 0.058 nan 8.190 nan 0.000 0.445 245 V N 1.020 120.917 119.914 -0.027 0.000 2.261 245 V HA -0.253 3.868 4.120 0.002 0.000 0.246 245 V C 2.779 178.886 176.094 0.021 0.000 1.047 245 V CA 2.373 64.581 62.300 -0.154 0.000 1.015 245 V CB -0.997 30.542 31.823 -0.474 0.000 0.642 245 V HN 0.775 nan 8.190 nan 0.000 0.446 246 S N -0.118 115.640 115.700 0.097 0.000 2.370 246 S HA -0.283 4.188 4.470 0.002 0.000 0.226 246 S C 1.952 176.674 174.600 0.203 0.000 1.033 246 S CA 2.176 60.492 58.200 0.192 0.000 1.011 246 S CB -1.099 62.205 63.200 0.174 0.000 0.852 246 S HN 0.586 nan 8.310 nan 0.000 0.457 247 T N 3.238 117.928 114.554 0.226 0.000 2.665 247 T HA -0.030 4.321 4.350 0.002 0.000 0.268 247 T C 1.765 176.611 174.700 0.243 0.000 1.035 247 T CA 1.790 64.059 62.100 0.282 0.000 1.151 247 T CB -0.682 68.405 68.868 0.364 0.000 0.862 247 T HN 0.339 nan 8.240 nan 0.000 0.438 248 L N -0.137 121.262 121.223 0.293 0.000 2.046 248 L HA -0.144 4.197 4.340 0.002 0.000 0.208 248 L C 2.619 179.796 176.870 0.512 0.000 1.077 248 L CA 1.571 56.634 54.840 0.372 0.000 0.747 248 L CB -0.579 41.703 42.059 0.372 0.000 0.896 248 L HN 0.305 nan 8.230 nan 0.000 0.432 249 H N 0.382 119.629 119.070 0.295 0.000 2.321 249 H HA -0.168 4.389 4.556 0.002 0.000 0.300 249 H C 2.140 177.506 175.328 0.063 0.000 1.087 249 H CA 1.925 58.084 56.048 0.184 0.000 1.319 249 H CB 0.077 29.651 29.762 -0.314 0.000 1.379 249 H HN 0.308 nan 8.280 nan 0.000 0.501 250 E N -0.055 120.134 120.200 -0.019 0.000 2.038 250 E HA -0.163 4.188 4.350 0.002 0.000 0.195 250 E C 2.399 178.854 176.600 -0.242 0.000 1.000 250 E CA 1.668 57.973 56.400 -0.160 0.000 0.803 250 E CB -0.268 29.422 29.700 -0.018 0.000 0.750 250 E HN 0.756 nan 8.360 nan 0.000 0.448 251 I N -0.395 120.079 120.570 -0.161 0.000 2.614 251 I HA -0.165 4.006 4.170 0.002 0.000 0.258 251 I C 2.035 178.137 176.117 -0.026 0.000 1.189 251 I CA 1.124 62.367 61.300 -0.096 0.000 1.462 251 I CB -0.157 37.800 38.000 -0.072 0.000 1.092 251 I HN -0.037 nan 8.210 nan 0.000 0.442 252 N N 1.797 120.471 118.700 -0.043 0.000 2.173 252 N HA -0.089 4.652 4.740 0.002 0.000 0.184 252 N C 1.770 177.179 175.510 -0.169 0.000 1.025 252 N CA 1.410 54.382 53.050 -0.130 0.000 0.852 252 N CB -0.079 38.338 38.487 -0.117 0.000 0.998 252 N HN 0.257 nan 8.380 nan 0.000 0.427 253 I N 1.398 121.821 120.570 -0.244 0.000 2.099 253 I HA -0.254 3.917 4.170 0.002 0.000 0.239 253 I C 2.252 178.262 176.117 -0.179 0.000 1.066 253 I CA 0.971 62.131 61.300 -0.233 0.000 1.324 253 I CB -1.126 36.674 38.000 -0.333 0.000 1.037 253 I HN 0.144 nan 8.210 nan 0.000 0.401 254 I N 0.888 121.309 120.570 -0.247 0.000 2.118 254 I HA -0.249 3.922 4.170 0.002 0.000 0.241 254 I C -0.449 175.471 176.117 -0.327 0.000 1.070 254 I CA 1.901 63.018 61.300 -0.305 0.000 1.327 254 I CB -1.693 35.913 38.000 -0.656 0.000 1.034 254 I HN 0.169 nan 8.210 nan 0.000 0.405 255 P HA -0.166 nan 4.420 nan 0.000 0.222 255 P C 1.285 178.466 177.300 -0.198 0.000 1.147 255 P CA 1.203 64.128 63.100 -0.292 0.000 0.790 255 P CB 0.074 31.688 31.700 -0.143 0.000 0.780 256 E N -0.424 119.671 120.200 -0.175 0.000 2.170 256 E HA -0.045 4.306 4.350 0.002 0.000 0.191 256 E C 1.357 177.852 176.600 -0.175 0.000 0.981 256 E CA 1.026 57.331 56.400 -0.158 0.000 0.830 256 E CB -0.488 29.130 29.700 -0.137 0.000 0.775 256 E HN 0.102 nan 8.360 nan 0.000 0.470 257 N N -0.889 117.696 118.700 -0.190 0.000 2.184 257 N HA 0.053 4.795 4.740 0.002 0.000 0.206 257 N C -0.964 174.188 175.510 -0.596 0.000 1.151 257 N CA 0.131 52.977 53.050 -0.340 0.000 0.878 257 N CB 0.897 39.180 38.487 -0.341 0.000 1.014 257 N HN 0.086 nan 8.380 nan 0.000 0.512 258 Y N -0.178 120.005 120.300 -0.196 0.000 2.396 258 Y HA 0.529 5.080 4.550 0.002 0.000 0.332 258 Y C 0.615 176.398 175.900 -0.195 0.000 1.034 258 Y CA -0.994 56.993 58.100 -0.187 0.000 1.057 258 Y CB 1.887 40.205 38.460 -0.236 0.000 1.220 258 Y HN -0.170 nan 8.280 nan 0.000 0.440 259 G N 0.434 109.229 108.800 -0.007 0.000 2.705 259 G HA2 0.611 4.572 3.960 0.002 0.000 0.299 259 G HA3 0.611 4.572 3.960 0.002 0.000 0.299 259 G C -1.123 173.767 174.900 -0.017 0.000 1.315 259 G CA -0.768 44.307 45.100 -0.040 0.000 1.045 259 G HN 0.485 nan 8.290 nan 0.000 0.517 260 S N -1.930 113.757 115.700 -0.023 0.000 2.564 260 S HA 0.410 4.881 4.470 0.002 0.000 0.274 260 S C -0.005 174.596 174.600 0.002 0.000 1.124 260 S CA -0.070 58.125 58.200 -0.008 0.000 0.869 260 S CB 1.856 65.045 63.200 -0.018 0.000 1.105 260 S HN 0.641 nan 8.310 nan 0.000 0.472 261 D N 1.927 122.337 120.400 0.016 0.000 2.349 261 D HA 0.111 4.752 4.640 0.002 0.000 0.215 261 D C 0.843 177.156 176.300 0.021 0.000 1.016 261 D CA 0.487 54.498 54.000 0.018 0.000 0.870 261 D CB 0.075 40.891 40.800 0.027 0.000 0.917 261 D HN 0.331 nan 8.370 nan 0.000 0.524 262 N N -0.319 118.395 118.700 0.024 0.000 2.830 262 N HA 0.091 4.832 4.740 0.002 0.000 0.232 262 N C -0.907 174.622 175.510 0.032 0.000 1.062 262 N CA 0.429 53.498 53.050 0.032 0.000 1.204 262 N CB 0.713 39.227 38.487 0.045 0.000 1.589 262 N HN -0.084 nan 8.380 nan 0.000 0.604 263 V N 1.650 121.586 119.914 0.037 0.000 2.350 263 V HA 0.439 4.560 4.120 0.002 0.000 0.285 263 V C -0.598 175.509 176.094 0.022 0.000 1.014 263 V CA -0.762 61.564 62.300 0.044 0.000 0.831 263 V CB 0.798 32.671 31.823 0.085 0.000 1.000 263 V HN 0.265 nan 8.190 nan 0.000 0.433 264 T N 4.467 119.026 114.554 0.008 0.000 2.856 264 T HA 0.376 4.727 4.350 0.002 0.000 0.292 264 T C -0.765 173.949 174.700 0.023 0.000 0.980 264 T CA 0.074 62.166 62.100 -0.013 0.000 1.091 264 T CB 0.594 69.436 68.868 -0.044 0.000 0.936 264 T HN 0.548 nan 8.240 nan 0.000 0.503 265 Y N 4.275 124.498 120.300 -0.129 0.000 2.417 265 Y HA 0.364 4.915 4.550 0.002 0.000 0.336 265 Y C -0.077 175.733 175.900 -0.151 0.000 0.961 265 Y CA -1.375 56.659 58.100 -0.110 0.000 1.215 265 Y CB 0.207 38.638 38.460 -0.047 0.000 1.120 265 Y HN 0.736 nan 8.280 nan 0.000 0.499 266 D N 5.231 125.436 120.400 -0.325 0.000 2.385 266 D HA 0.413 5.054 4.640 0.002 0.000 0.254 266 D C -2.296 173.811 176.300 -0.321 0.000 1.053 266 D CA -2.371 51.473 54.000 -0.260 0.000 0.992 266 D CB 1.150 41.834 40.800 -0.194 0.000 1.145 266 D HN 0.195 nan 8.370 nan 0.000 0.523 267 P HA -0.265 nan 4.420 nan 0.000 0.216 267 P C 1.464 178.635 177.300 -0.215 0.000 1.157 267 P CA 2.446 65.428 63.100 -0.196 0.000 0.880 267 P CB -0.118 31.485 31.700 -0.161 0.000 0.791 268 S N -1.221 114.354 115.700 -0.208 0.000 2.383 268 S HA -0.225 4.247 4.470 0.002 0.000 0.229 268 S C 1.746 176.209 174.600 -0.229 0.000 1.030 268 S CA 1.656 59.746 58.200 -0.184 0.000 1.002 268 S CB -1.361 61.748 63.200 -0.152 0.000 0.829 268 S HN 0.099 nan 8.310 nan 0.000 0.467 269 D N 1.514 121.691 120.400 -0.371 0.000 2.084 269 D HA -0.059 4.582 4.640 0.002 0.000 0.194 269 D C 1.954 178.032 176.300 -0.371 0.000 0.990 269 D CA 1.268 54.963 54.000 -0.509 0.000 0.826 269 D CB -0.528 39.622 40.800 -1.083 0.000 0.971 269 D HN 0.393 nan 8.370 nan 0.000 0.453 270 L N 1.018 122.040 121.223 -0.334 0.000 2.046 270 L HA -0.121 4.220 4.340 0.002 0.000 0.208 270 L C 2.285 179.131 176.870 -0.041 0.000 1.077 270 L CA 1.226 56.059 54.840 -0.013 0.000 0.747 270 L CB -0.373 41.733 42.059 0.079 0.000 0.896 270 L HN -0.017 nan 8.230 nan 0.000 0.432 271 I N -0.607 119.904 120.570 -0.098 0.000 2.208 271 I HA -0.345 3.826 4.170 0.002 0.000 0.245 271 I C 2.575 178.660 176.117 -0.053 0.000 1.097 271 I CA 1.572 62.824 61.300 -0.081 0.000 1.363 271 I CB -0.463 37.477 38.000 -0.100 0.000 1.051 271 I HN 0.284 nan 8.210 nan 0.000 0.413 272 K N 0.912 121.272 120.400 -0.066 0.000 2.009 272 K HA -0.250 4.071 4.320 0.002 0.000 0.210 272 K C 2.207 178.796 176.600 -0.017 0.000 1.049 272 K CA 1.723 57.983 56.287 -0.045 0.000 0.929 272 K CB -0.240 32.223 32.500 -0.062 0.000 0.714 272 K HN 0.101 nan 8.250 nan 0.000 0.440 273 L N 1.207 122.425 121.223 -0.008 0.000 2.079 273 L HA -0.139 4.202 4.340 0.002 0.000 0.210 273 L C 1.738 178.628 176.870 0.033 0.000 1.081 273 L CA 1.612 56.466 54.840 0.023 0.000 0.752 273 L CB -0.110 41.983 42.059 0.057 0.000 0.896 273 L HN 0.227 nan 8.230 nan 0.000 0.433 274 L N -2.141 119.103 121.223 0.035 0.000 2.529 274 L HA 0.088 4.429 4.340 0.002 0.000 0.223 274 L C 1.882 178.771 176.870 0.032 0.000 1.113 274 L CA 0.279 55.151 54.840 0.054 0.000 0.861 274 L CB -0.170 41.950 42.059 0.102 0.000 1.012 274 L HN 0.109 nan 8.230 nan 0.000 0.461 275 S N -0.760 114.946 115.700 0.010 0.000 2.527 275 S HA 0.222 4.694 4.470 0.002 0.000 0.227 275 S C 1.732 176.322 174.600 -0.017 0.000 1.059 275 S CA 0.007 58.203 58.200 -0.007 0.000 0.919 275 S CB 0.619 63.810 63.200 -0.015 0.000 0.805 275 S HN 0.137 nan 8.310 nan 0.000 0.500 276 I N 1.658 122.225 120.570 -0.005 0.000 2.685 276 I HA 0.127 4.298 4.170 0.002 0.000 0.251 276 I C -1.201 174.922 176.117 0.009 0.000 1.102 276 I CA 0.095 61.395 61.300 -0.000 0.000 1.442 276 I CB -2.440 35.565 38.000 0.009 0.000 1.194 276 I HN 0.043 nan 8.210 nan 0.000 0.448 277 P HA -0.132 nan 4.420 nan 0.000 0.215 277 P C 1.060 178.374 177.300 0.023 0.000 1.157 277 P CA 2.522 65.646 63.100 0.039 0.000 0.874 277 P CB 0.009 31.742 31.700 0.055 0.000 0.790 278 G N -1.924 106.874 108.800 -0.003 0.000 2.143 278 G HA2 -0.267 3.694 3.960 0.002 0.000 0.249 278 G HA3 -0.267 3.694 3.960 0.002 0.000 0.249 278 G C 0.405 175.278 174.900 -0.045 0.000 0.981 278 G CA 0.378 45.460 45.100 -0.030 0.000 0.665 278 G HN 0.346 nan 8.290 nan 0.000 0.528 279 R N -1.768 118.708 120.500 -0.040 0.000 3.361 279 R HA 0.696 5.037 4.340 0.002 0.000 0.188 279 R C -0.279 175.932 176.300 -0.149 0.000 1.441 279 R CA -1.003 55.043 56.100 -0.089 0.000 0.810 279 R CB 0.211 30.548 30.300 0.062 0.000 1.658 279 R HN 0.056 nan 8.270 nan 0.000 0.483 280 F N 1.558 121.535 119.950 0.045 0.000 2.443 280 F HA 0.321 4.849 4.527 0.001 0.000 0.353 280 F C 0.234 176.044 175.800 0.016 0.000 1.101 280 F CA -0.006 58.030 58.000 0.061 0.000 1.226 280 F CB 0.624 39.693 39.000 0.115 0.000 1.140 280 F HN 0.117 nan 8.300 nan 0.000 0.557 281 L N 2.603 123.929 121.223 0.172 0.000 2.370 281 L HA 0.725 5.066 4.340 0.002 0.000 0.266 281 L C -0.590 176.256 176.870 -0.041 0.000 1.002 281 L CA -0.091 54.775 54.840 0.043 0.000 0.818 281 L CB 2.407 44.492 42.059 0.043 0.000 1.325 281 L HN 0.616 nan 8.230 nan 0.000 0.418 282 T N 3.875 118.352 114.554 -0.127 0.000 2.896 282 T HA 0.714 5.066 4.350 0.002 0.000 0.297 282 T C -1.260 173.396 174.700 -0.073 0.000 1.108 282 T CA -0.401 61.629 62.100 -0.117 0.000 1.004 282 T CB 1.212 69.848 68.868 -0.388 0.000 1.159 282 T HN 0.458 nan 8.240 nan 0.000 0.499 283 I N 1.887 122.374 120.570 -0.138 0.000 2.533 283 I HA 0.587 4.758 4.170 0.002 0.000 0.290 283 I C 0.376 176.468 176.117 -0.040 0.000 1.056 283 I CA -0.961 60.188 61.300 -0.252 0.000 1.057 283 I CB 2.365 39.955 38.000 -0.683 0.000 1.240 283 I HN 0.747 nan 8.210 nan 0.000 0.423 284 G N 4.152 112.946 108.800 -0.010 0.000 2.417 284 G HA2 0.509 4.470 3.960 0.002 0.000 0.320 284 G HA3 0.509 4.470 3.960 0.002 0.000 0.320 284 G C -1.066 173.811 174.900 -0.039 0.000 1.204 284 G CA -0.525 44.601 45.100 0.043 0.000 0.923 284 G HN 0.558 nan 8.290 nan 0.000 0.466 285 K N 1.667 122.065 120.400 -0.003 0.000 2.316 285 K HA 0.639 4.960 4.320 0.002 0.000 0.267 285 K C -0.425 176.105 176.600 -0.117 0.000 1.025 285 K CA -0.616 55.561 56.287 -0.184 0.000 0.896 285 K CB 1.169 33.600 32.500 -0.115 0.000 1.124 285 K HN 0.486 nan 8.250 nan 0.000 0.451 286 A N 5.405 128.116 122.820 -0.181 0.000 2.291 286 A HA 0.424 4.745 4.320 0.002 0.000 0.311 286 A C -0.573 176.977 177.584 -0.057 0.000 1.224 286 A CA -0.850 51.146 52.037 -0.069 0.000 0.821 286 A CB 0.640 19.624 19.000 -0.027 0.000 1.172 286 A HN 0.842 nan 8.150 nan 0.000 0.494 287 R N 1.176 121.673 120.500 -0.005 0.000 2.543 287 R HA 0.443 4.784 4.340 0.002 0.000 0.277 287 R C -1.028 175.334 176.300 0.103 0.000 1.074 287 R CA 0.218 56.351 56.100 0.054 0.000 1.076 287 R CB 0.648 30.930 30.300 -0.031 0.000 0.993 287 R HN 0.656 nan 8.270 nan 0.000 0.459 288 I N 2.217 122.917 120.570 0.216 0.000 2.521 288 I HA 0.177 4.348 4.170 0.002 0.000 0.277 288 I C 0.546 176.906 176.117 0.406 0.000 1.054 288 I CA -0.014 61.448 61.300 0.269 0.000 1.117 288 I CB 1.893 40.077 38.000 0.307 0.000 1.217 288 I HN 0.750 nan 8.210 nan 0.000 0.469 289 A N 5.321 128.303 122.820 0.270 0.000 1.903 289 A HA 0.080 4.402 4.320 0.002 0.000 0.213 289 A C 1.258 179.016 177.584 0.291 0.000 1.185 289 A CA 0.822 53.015 52.037 0.259 0.000 0.628 289 A CB 0.131 19.177 19.000 0.075 0.000 0.830 289 A HN 0.558 nan 8.150 nan 0.000 0.446 290 K N -0.465 120.074 120.400 0.232 0.000 2.172 290 K HA 0.429 4.750 4.320 0.002 0.000 0.276 290 K C -1.490 175.256 176.600 0.243 0.000 1.013 290 K CA -0.368 56.010 56.287 0.152 0.000 0.913 290 K CB 0.323 32.852 32.500 0.049 0.000 1.055 290 K HN 0.320 nan 8.250 nan 0.000 0.461 291 F N 4.186 123.903 119.950 -0.389 0.000 2.578 291 F HA 0.137 4.666 4.527 0.002 0.000 0.314 291 F C -0.411 174.485 175.800 -1.508 0.000 1.225 291 F CA -0.943 56.443 58.000 -1.024 0.000 1.215 291 F CB 0.502 39.017 39.000 -0.809 0.000 1.448 291 F HN 0.580 nan 8.300 nan 0.000 0.548 292 D N -1.289 118.686 120.400 -0.709 0.000 2.756 292 D HA 0.241 4.882 4.640 0.002 0.000 0.226 292 D C 0.550 176.985 176.300 0.225 0.000 1.186 292 D CA -0.785 53.101 54.000 -0.190 0.000 0.845 292 D CB 1.073 41.851 40.800 -0.036 0.000 1.610 292 D HN 0.056 nan 8.370 nan 0.000 0.465 293 L N 0.152 121.597 121.223 0.371 0.000 2.468 293 L HA -0.229 4.112 4.340 0.002 0.000 0.225 293 L C 1.798 178.822 176.870 0.256 0.000 1.139 293 L CA 1.336 56.344 54.840 0.280 0.000 0.792 293 L CB -0.760 41.392 42.059 0.155 0.000 0.916 293 L HN 0.625 nan 8.230 nan 0.000 0.446 294 H N -0.709 118.418 119.070 0.095 0.000 2.355 294 H HA -0.059 4.498 4.556 0.002 0.000 0.312 294 H C 2.470 177.834 175.328 0.059 0.000 1.051 294 H CA 0.889 56.972 56.048 0.059 0.000 1.389 294 H CB 0.438 30.222 29.762 0.038 0.000 1.455 294 H HN 0.325 nan 8.280 nan 0.000 0.575 295 S N 0.870 116.606 115.700 0.060 0.000 2.447 295 S HA -0.122 4.349 4.470 0.002 0.000 0.233 295 S C 2.095 176.725 174.600 0.051 0.000 1.006 295 S CA 0.875 59.067 58.200 -0.014 0.000 0.957 295 S CB -0.400 62.802 63.200 0.002 0.000 0.773 295 S HN 0.354 nan 8.310 nan 0.000 0.507 296 L N 2.083 123.381 121.223 0.124 0.000 2.005 296 L HA 0.016 4.357 4.340 0.002 0.000 0.207 296 L C 2.591 179.530 176.870 0.115 0.000 1.072 296 L CA 2.381 57.323 54.840 0.170 0.000 0.744 296 L CB -0.929 41.297 42.059 0.278 0.000 0.895 296 L HN 0.457 nan 8.230 nan 0.000 0.433 297 E N -0.499 119.766 120.200 0.109 0.000 2.097 297 E HA -0.278 4.073 4.350 0.002 0.000 0.196 297 E C 1.930 178.557 176.600 0.045 0.000 1.000 297 E CA 1.876 58.325 56.400 0.083 0.000 0.804 297 E CB -0.245 29.526 29.700 0.118 0.000 0.740 297 E HN 0.709 nan 8.360 nan 0.000 0.454 298 N N -0.245 118.453 118.700 -0.003 0.000 2.106 298 N HA -0.136 4.605 4.740 0.002 0.000 0.188 298 N C 2.095 177.605 175.510 0.001 0.000 1.029 298 N CA 1.491 54.519 53.050 -0.036 0.000 0.848 298 N CB -0.089 38.324 38.487 -0.123 0.000 1.007 298 N HN 0.201 nan 8.380 nan 0.000 0.423 299 S N 0.923 116.633 115.700 0.016 0.000 2.428 299 S HA -0.002 4.469 4.470 0.002 0.000 0.230 299 S C 1.972 176.589 174.600 0.028 0.000 1.014 299 S CA 0.384 58.599 58.200 0.026 0.000 0.957 299 S CB -0.458 62.765 63.200 0.038 0.000 0.784 299 S HN 0.217 nan 8.310 nan 0.000 0.499 300 I N 1.840 122.430 120.570 0.034 0.000 2.113 300 I HA -0.195 3.976 4.170 0.002 0.000 0.238 300 I C 2.749 178.875 176.117 0.015 0.000 1.070 300 I CA 1.486 62.797 61.300 0.017 0.000 1.332 300 I CB -0.279 37.734 38.000 0.022 0.000 1.044 300 I HN 0.260 nan 8.210 nan 0.000 0.402 301 K N 0.245 120.682 120.400 0.062 0.000 2.063 301 K HA -0.248 4.073 4.320 0.002 0.000 0.208 301 K C 2.269 178.916 176.600 0.079 0.000 1.048 301 K CA 1.491 57.851 56.287 0.121 0.000 0.928 301 K CB -0.272 32.300 32.500 0.121 0.000 0.713 301 K HN 0.211 nan 8.250 nan 0.000 0.442 302 R N 1.051 121.579 120.500 0.046 0.000 2.081 302 R HA -0.146 4.195 4.340 0.002 0.000 0.235 302 R C 2.402 178.729 176.300 0.046 0.000 1.131 302 R CA 2.073 58.195 56.100 0.037 0.000 0.960 302 R CB -0.161 30.151 30.300 0.019 0.000 0.856 302 R HN 0.256 nan 8.270 nan 0.000 0.436 303 S N -0.039 115.687 115.700 0.043 0.000 2.406 303 S HA -0.068 4.403 4.470 0.002 0.000 0.228 303 S C 1.993 176.650 174.600 0.094 0.000 1.020 303 S CA 0.820 59.061 58.200 0.068 0.000 0.965 303 S CB -0.253 62.972 63.200 0.042 0.000 0.798 303 S HN 0.355 nan 8.310 nan 0.000 0.488 304 L N 0.844 122.089 121.223 0.037 0.000 2.131 304 L HA 0.072 4.413 4.340 0.002 0.000 0.206 304 L C 2.162 179.151 176.870 0.197 0.000 1.087 304 L CA 1.152 56.023 54.840 0.053 0.000 0.767 304 L CB -0.364 41.483 42.059 -0.354 0.000 0.917 304 L HN 0.276 nan 8.230 nan 0.000 0.441 305 D N -0.222 120.269 120.400 0.152 0.000 2.262 305 D HA -0.025 4.616 4.640 0.002 0.000 0.212 305 D C 0.715 177.090 176.300 0.125 0.000 0.964 305 D CA 0.878 54.990 54.000 0.187 0.000 0.875 305 D CB 0.430 41.323 40.800 0.155 0.000 0.996 305 D HN 0.339 nan 8.370 nan 0.000 0.497 306 E N 0.385 120.631 120.200 0.076 0.000 3.575 306 E HA 0.380 4.731 4.350 0.002 0.000 0.201 306 E C 0.145 176.734 176.600 -0.018 0.000 0.999 306 E CA -0.384 56.025 56.400 0.014 0.000 1.315 306 E CB 1.505 31.200 29.700 -0.008 0.000 1.146 306 E HN -0.004 nan 8.360 nan 0.000 0.453 307 G N -0.613 108.214 108.800 0.045 0.000 2.705 307 G HA2 0.296 4.257 3.960 0.002 0.000 0.299 307 G HA3 0.296 4.257 3.960 0.002 0.000 0.299 307 G C 0.035 174.963 174.900 0.047 0.000 1.315 307 G CA -0.624 44.517 45.100 0.070 0.000 1.045 307 G HN 0.103 nan 8.290 nan 0.000 0.517 308 F N -1.160 118.866 119.950 0.127 0.000 2.365 308 F HA 0.135 4.663 4.527 0.002 0.000 0.300 308 F C 1.717 177.441 175.800 -0.127 0.000 1.090 308 F CA 0.947 58.933 58.000 -0.024 0.000 1.408 308 F CB -0.007 38.923 39.000 -0.117 0.000 1.060 308 F HN 0.239 nan 8.300 nan 0.000 0.534 309 F N -0.509 119.610 119.950 0.283 0.000 2.664 309 F HA 0.154 4.682 4.527 0.002 0.000 0.303 309 F C 1.038 176.998 175.800 0.267 0.000 1.092 309 F CA -0.500 57.650 58.000 0.250 0.000 1.305 309 F CB -0.383 38.748 39.000 0.217 0.000 1.054 309 F HN -0.284 nan 8.300 nan 0.000 0.565 310 S N 0.513 116.415 115.700 0.337 0.000 2.554 310 S HA 0.747 5.218 4.470 0.002 0.000 0.278 310 S C 0.191 174.881 174.600 0.149 0.000 1.242 310 S CA -0.235 58.150 58.200 0.309 0.000 1.051 310 S CB 1.961 65.316 63.200 0.257 0.000 0.986 310 S HN 0.168 nan 8.310 nan 0.000 0.502 311 A N 1.668 124.510 122.820 0.037 0.000 3.214 311 A HA 0.520 4.841 4.320 0.002 0.000 0.203 311 A C -0.054 177.387 177.584 -0.238 0.000 0.960 311 A CA -0.685 51.264 52.037 -0.147 0.000 1.113 311 A CB -0.818 18.040 19.000 -0.238 0.000 1.280 311 A HN 0.936 nan 8.150 nan 0.000 0.573 312 E N 1.399 121.559 120.200 -0.068 0.000 2.228 312 E HA -0.205 4.146 4.350 0.002 0.000 0.213 312 E C -0.219 176.300 176.600 -0.136 0.000 1.282 312 E CA 0.645 57.029 56.400 -0.027 0.000 0.707 312 E CB -1.417 28.261 29.700 -0.038 0.000 1.150 312 E HN 0.798 nan 8.360 nan 0.000 0.362 313 H N 0.868 119.828 119.070 -0.184 0.000 2.790 313 H HA 0.054 4.611 4.556 0.002 0.000 0.358 313 H C 0.841 175.872 175.328 -0.495 0.000 1.103 313 H CA 0.459 56.227 56.048 -0.466 0.000 1.426 313 H CB 0.630 29.901 29.762 -0.819 0.000 1.424 313 H HN 0.305 nan 8.280 nan 0.000 0.599 314 Q N 3.578 123.247 119.800 -0.218 0.000 2.844 314 Q HA 0.045 4.386 4.340 0.002 0.000 0.235 314 Q C 0.585 176.512 176.000 -0.122 0.000 1.336 314 Q CA -0.309 55.428 55.803 -0.109 0.000 1.026 314 Q CB -0.030 28.672 28.738 -0.060 0.000 1.513 314 Q HN 0.555 nan 8.270 nan 0.000 0.577 315 F N 1.502 121.443 119.950 -0.016 0.000 2.202 315 F HA -0.242 4.286 4.527 0.001 0.000 0.301 315 F C 2.371 178.092 175.800 -0.132 0.000 1.082 315 F CA 1.140 59.050 58.000 -0.150 0.000 1.313 315 F CB 0.079 38.965 39.000 -0.190 0.000 1.024 315 F HN 0.486 nan 8.300 nan 0.000 0.495 316 E N 0.325 120.584 120.200 0.098 0.000 2.482 316 E HA -0.108 4.243 4.350 0.002 0.000 0.196 316 E C 1.478 178.110 176.600 0.054 0.000 1.047 316 E CA 1.427 57.861 56.400 0.057 0.000 0.869 316 E CB -1.130 28.594 29.700 0.041 0.000 0.836 316 E HN 0.480 nan 8.360 nan 0.000 0.520 317 T N -1.854 112.728 114.554 0.047 0.000 3.107 317 T HA 0.428 4.779 4.350 0.002 0.000 0.249 317 T C 0.941 175.690 174.700 0.082 0.000 1.096 317 T CA 0.092 62.226 62.100 0.056 0.000 1.012 317 T CB 0.068 68.963 68.868 0.045 0.000 0.977 317 T HN 0.267 nan 8.240 nan 0.000 0.527 318 A N 2.089 124.966 122.820 0.095 0.000 2.520 318 A HA 0.453 4.774 4.320 0.002 0.000 0.245 318 A C 1.535 179.228 177.584 0.181 0.000 1.072 318 A CA 0.254 52.389 52.037 0.164 0.000 0.761 318 A CB 0.107 19.258 19.000 0.251 0.000 1.004 318 A HN 0.550 nan 8.150 nan 0.000 0.499 319 T N -0.013 114.647 114.554 0.176 0.000 3.040 319 T HA 0.465 4.816 4.350 0.002 0.000 0.250 319 T C 0.254 175.066 174.700 0.186 0.000 1.058 319 T CA 0.460 62.654 62.100 0.157 0.000 0.988 319 T CB -0.258 68.680 68.868 0.117 0.000 0.993 319 T HN 0.667 nan 8.240 nan 0.000 0.519 320 M N 1.132 120.872 119.600 0.233 0.000 2.414 320 M HA 0.532 5.013 4.480 0.002 0.000 0.287 320 M C -2.141 174.335 176.300 0.293 0.000 1.181 320 M CA -1.099 54.338 55.300 0.228 0.000 0.933 320 M CB 2.147 34.819 32.600 0.120 0.000 1.732 320 M HN 0.344 nan 8.290 nan 0.000 0.486 321 Y N 1.414 121.761 120.300 0.078 0.000 2.633 321 Y HA 1.054 5.605 4.550 0.002 0.000 0.339 321 Y C -0.453 175.423 175.900 -0.040 0.000 1.045 321 Y CA -0.410 57.645 58.100 -0.075 0.000 1.098 321 Y CB 1.911 40.265 38.460 -0.177 0.000 1.296 321 Y HN 0.779 nan 8.280 nan 0.000 0.494 322 G N -0.960 107.706 108.800 -0.222 0.000 2.495 322 G HA2 0.630 4.591 3.960 0.002 0.000 0.294 322 G HA3 0.630 4.591 3.960 0.002 0.000 0.294 322 G C -0.788 173.887 174.900 -0.376 0.000 1.397 322 G CA -0.318 44.619 45.100 -0.272 0.000 0.790 322 G HN 1.846 nan 8.290 nan 0.000 0.486 323 G N -1.885 106.370 108.800 -0.909 0.000 2.359 323 G HA2 0.648 4.609 3.960 0.002 0.000 0.303 323 G HA3 0.648 4.609 3.960 0.002 0.000 0.303 323 G C -1.192 172.887 174.900 -1.369 0.000 1.293 323 G CA 0.207 44.660 45.100 -1.079 0.000 0.964 323 G HN 2.147 nan 8.290 nan 0.000 0.531 324 F N -2.566 116.778 119.950 -1.010 0.000 2.725 324 F HA 0.701 5.229 4.527 0.002 0.000 0.309 324 F C -0.745 174.685 175.800 -0.616 0.000 1.132 324 F CA -1.285 56.005 58.000 -1.183 0.000 0.957 324 F CB 1.457 40.028 39.000 -0.715 0.000 1.286 324 F HN 0.941 nan 8.300 nan 0.000 0.440 325 V N 3.730 123.479 119.914 -0.274 0.000 2.333 325 V HA 0.606 4.727 4.120 0.002 0.000 0.274 325 V C -1.045 174.933 176.094 -0.194 0.000 1.028 325 V CA -0.663 61.583 62.300 -0.090 0.000 0.851 325 V CB 1.041 32.857 31.823 -0.012 0.000 1.000 325 V HN 0.809 nan 8.190 nan 0.000 0.456 326 L N 8.750 129.833 121.223 -0.232 0.000 2.315 326 L HA 0.646 4.987 4.340 0.002 0.000 0.283 326 L C 0.096 176.662 176.870 -0.506 0.000 1.089 326 L CA 0.319 54.863 54.840 -0.493 0.000 0.833 326 L CB 0.502 42.073 42.059 -0.814 0.000 1.170 326 L HN 0.896 nan 8.230 nan 0.000 0.442 327 R N 5.677 125.990 120.500 -0.311 0.000 2.744 327 R HA 0.748 5.089 4.340 0.002 0.000 0.279 327 R C -2.868 173.529 176.300 0.162 0.000 0.977 327 R CA -2.211 53.767 56.100 -0.204 0.000 0.906 327 R CB 0.035 29.950 30.300 -0.642 0.000 1.197 327 R HN 0.277 nan 8.270 nan 0.000 0.463 328 P HA -0.014 nan 4.420 nan 0.000 0.267 328 P C -0.142 177.283 177.300 0.208 0.000 1.200 328 P CA 0.014 63.243 63.100 0.215 0.000 0.772 328 P CB 0.990 32.852 31.700 0.270 0.000 0.855 329 S N 1.864 117.655 115.700 0.151 0.000 2.355 329 S HA -0.135 4.336 4.470 0.002 0.000 0.222 329 S C 1.791 176.478 174.600 0.146 0.000 1.031 329 S CA 1.397 59.678 58.200 0.135 0.000 0.993 329 S CB -0.754 62.507 63.200 0.101 0.000 0.859 329 S HN 0.651 nan 8.310 nan 0.000 0.453 330 N N 2.770 121.555 118.700 0.141 0.000 2.036 330 N HA -0.129 4.612 4.740 0.002 0.000 0.195 330 N C 0.880 176.507 175.510 0.194 0.000 1.037 330 N CA 1.167 54.301 53.050 0.141 0.000 0.855 330 N CB -0.835 37.723 38.487 0.118 0.000 1.033 330 N HN 0.329 nan 8.380 nan 0.000 0.423 331 A N 1.646 124.643 122.820 0.294 0.000 2.526 331 A HA -0.000 4.321 4.320 0.002 0.000 0.267 331 A C 0.507 178.287 177.584 0.327 0.000 1.095 331 A CA -0.129 52.155 52.037 0.410 0.000 0.775 331 A CB -0.025 19.428 19.000 0.755 0.000 1.036 331 A HN 0.215 nan 8.150 nan 0.000 0.510 332 D N 2.208 122.754 120.400 0.245 0.000 2.149 332 D HA -0.200 4.441 4.640 0.002 0.000 0.198 332 D C 1.346 177.729 176.300 0.139 0.000 0.990 332 D CA 1.385 55.487 54.000 0.170 0.000 0.839 332 D CB -0.299 40.582 40.800 0.134 0.000 0.948 332 D HN 0.704 nan 8.370 nan 0.000 0.460 333 F N 0.420 120.357 119.950 -0.021 0.000 2.135 333 F HA -0.289 4.239 4.527 0.002 0.000 0.300 333 F C 1.806 177.348 175.800 -0.431 0.000 1.074 333 F CA 1.507 59.337 58.000 -0.283 0.000 1.262 333 F CB -0.423 38.274 39.000 -0.504 0.000 1.013 333 F HN -0.061 nan 8.300 nan 0.000 0.489 334 F N -0.505 119.430 119.950 -0.025 0.000 2.619 334 F HA 0.104 4.632 4.527 0.002 0.000 0.293 334 F C 2.022 177.784 175.800 -0.064 0.000 1.119 334 F CA 0.255 58.184 58.000 -0.118 0.000 1.445 334 F CB -0.422 38.557 39.000 -0.035 0.000 1.119 334 F HN -0.272 nan 8.300 nan 0.000 0.573 335 K N 0.092 120.567 120.400 0.125 0.000 2.442 335 K HA -0.130 4.191 4.320 0.002 0.000 0.198 335 K C 0.103 176.712 176.600 0.014 0.000 1.042 335 K CA 0.638 56.971 56.287 0.078 0.000 0.958 335 K CB -0.341 32.210 32.500 0.085 0.000 0.766 335 K HN 0.136 nan 8.250 nan 0.000 0.474 336 D N 0.320 120.684 120.400 -0.060 0.000 2.256 336 D HA -0.017 4.624 4.640 0.002 0.000 0.250 336 D C 0.459 176.693 176.300 -0.110 0.000 1.093 336 D CA -0.194 53.748 54.000 -0.097 0.000 0.882 336 D CB 1.755 42.461 40.800 -0.157 0.000 1.185 336 D HN -0.270 nan 8.370 nan 0.000 0.437 337 V N 4.526 124.401 119.914 -0.064 0.000 3.444 337 V HA -0.030 4.091 4.120 0.002 0.000 0.271 337 V C 1.067 177.122 176.094 -0.066 0.000 1.188 337 V CA 1.064 63.337 62.300 -0.046 0.000 1.168 337 V CB -0.756 31.055 31.823 -0.019 0.000 0.810 337 V HN 0.505 nan 8.190 nan 0.000 0.500 338 N N -0.812 117.823 118.700 -0.108 0.000 2.439 338 N HA -0.045 4.696 4.740 0.002 0.000 0.176 338 N C 1.669 177.084 175.510 -0.157 0.000 1.029 338 N CA 1.301 54.287 53.050 -0.106 0.000 0.886 338 N CB 0.145 38.582 38.487 -0.083 0.000 1.057 338 N HN 0.388 nan 8.380 nan 0.000 0.437 339 T N 1.664 116.035 114.554 -0.304 0.000 2.652 339 T HA -0.189 4.162 4.350 0.002 0.000 0.267 339 T C 1.797 176.412 174.700 -0.142 0.000 1.039 339 T CA 1.512 63.387 62.100 -0.376 0.000 1.153 339 T CB -0.254 68.136 68.868 -0.798 0.000 0.863 339 T HN 0.284 nan 8.240 nan 0.000 0.428 340 E N 1.441 121.588 120.200 -0.088 0.000 2.070 340 E HA -0.206 4.145 4.350 0.002 0.000 0.197 340 E C 1.950 178.526 176.600 -0.040 0.000 1.004 340 E CA 1.892 58.281 56.400 -0.018 0.000 0.805 340 E CB -0.492 29.213 29.700 0.009 0.000 0.744 340 E HN 0.600 nan 8.360 nan 0.000 0.451 341 N N -0.635 118.036 118.700 -0.049 0.000 2.036 341 N HA -0.282 4.459 4.740 0.002 0.000 0.195 341 N C 1.976 177.456 175.510 -0.050 0.000 1.037 341 N CA 1.861 54.885 53.050 -0.044 0.000 0.855 341 N CB -0.166 38.297 38.487 -0.040 0.000 1.033 341 N HN 0.030 nan 8.380 nan 0.000 0.423 342 R N 0.593 121.063 120.500 -0.050 0.000 2.066 342 R HA 0.040 4.381 4.340 0.002 0.000 0.232 342 R C 2.044 178.315 176.300 -0.049 0.000 1.131 342 R CA 1.179 57.260 56.100 -0.032 0.000 0.955 342 R CB -0.597 29.701 30.300 -0.004 0.000 0.851 342 R HN 0.339 nan 8.270 nan 0.000 0.432 343 I N 0.885 121.409 120.570 -0.077 0.000 2.145 343 I HA -0.348 3.823 4.170 0.002 0.000 0.244 343 I C 2.520 178.502 176.117 -0.225 0.000 1.075 343 I CA 1.765 62.967 61.300 -0.163 0.000 1.332 343 I CB -0.839 37.022 38.000 -0.232 0.000 1.033 343 I HN 0.374 nan 8.210 nan 0.000 0.410 344 R N 1.030 121.422 120.500 -0.181 0.000 2.082 344 R HA -0.195 4.146 4.340 0.002 0.000 0.234 344 R C 2.070 178.305 176.300 -0.109 0.000 1.136 344 R CA 2.064 58.068 56.100 -0.160 0.000 0.935 344 R CB -0.126 30.115 30.300 -0.098 0.000 0.842 344 R HN 0.395 nan 8.270 nan 0.000 0.430 345 N N -0.307 118.351 118.700 -0.070 0.000 2.188 345 N HA -0.099 4.642 4.740 0.002 0.000 0.184 345 N C 1.683 177.174 175.510 -0.031 0.000 1.018 345 N CA 1.768 54.789 53.050 -0.047 0.000 0.858 345 N CB -0.597 37.868 38.487 -0.036 0.000 0.989 345 N HN 0.273 nan 8.380 nan 0.000 0.426 346 T N 2.107 116.650 114.554 -0.017 0.000 2.674 346 T HA -0.025 4.326 4.350 0.002 0.000 0.265 346 T C 2.119 176.889 174.700 0.116 0.000 1.039 346 T CA 0.779 62.898 62.100 0.032 0.000 1.150 346 T CB -0.357 68.535 68.868 0.040 0.000 0.864 346 T HN 0.144 nan 8.240 nan 0.000 0.427 347 L N 0.819 122.086 121.223 0.073 0.000 2.083 347 L HA -0.014 4.327 4.340 0.002 0.000 0.209 347 L C 3.044 180.018 176.870 0.174 0.000 1.083 347 L CA 1.271 56.215 54.840 0.173 0.000 0.752 347 L CB -1.145 40.905 42.059 -0.015 0.000 0.899 347 L HN 0.378 nan 8.230 nan 0.000 0.433 348 G N -0.261 108.554 108.800 0.025 0.000 2.462 348 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 348 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 348 G C 1.401 176.273 174.900 -0.047 0.000 1.121 348 G CA 0.532 45.621 45.100 -0.018 0.000 0.758 348 G HN 0.448 nan 8.290 nan 0.000 0.559 349 E N -0.891 119.253 120.200 -0.093 0.000 2.268 349 E HA -0.060 4.291 4.350 0.002 0.000 0.195 349 E C 1.815 178.167 176.600 -0.412 0.000 0.995 349 E CA 0.605 56.848 56.400 -0.262 0.000 0.836 349 E CB -0.063 29.414 29.700 -0.371 0.000 0.763 349 E HN 0.693 nan 8.360 nan 0.000 0.491 350 Y N 0.282 120.441 120.300 -0.235 0.000 2.266 350 Y HA 0.124 4.675 4.550 0.002 0.000 0.294 350 Y C 0.937 176.690 175.900 -0.244 0.000 1.127 350 Y CA 0.391 58.258 58.100 -0.389 0.000 1.140 350 Y CB 0.490 38.482 38.460 -0.780 0.000 1.071 350 Y HN -0.225 nan 8.280 nan 0.000 0.525 351 K N 0.072 120.458 120.400 -0.023 0.000 2.525 351 K HA 0.317 4.638 4.320 0.002 0.000 0.254 351 K C -1.385 175.233 176.600 0.030 0.000 0.934 351 K CA -0.587 55.708 56.287 0.014 0.000 0.802 351 K CB 1.151 33.679 32.500 0.048 0.000 1.295 351 K HN -0.083 nan 8.250 nan 0.000 0.433 352 R N 5.528 126.032 120.500 0.006 0.000 2.399 352 R HA 0.102 4.443 4.340 0.002 0.000 0.324 352 R C 0.751 177.025 176.300 -0.044 0.000 1.030 352 R CA -0.092 55.997 56.100 -0.019 0.000 0.984 352 R CB -0.060 30.235 30.300 -0.010 0.000 0.961 352 R HN 0.666 nan 8.270 nan 0.000 0.433 353 L N 2.078 123.218 121.223 -0.139 0.000 2.043 353 L HA -0.242 4.099 4.340 0.002 0.000 0.212 353 L C 1.251 178.065 176.870 -0.094 0.000 1.075 353 L CA 1.875 56.518 54.840 -0.329 0.000 0.752 353 L CB -0.516 41.226 42.059 -0.527 0.000 0.891 353 L HN 0.668 nan 8.230 nan 0.000 0.432 354 D N -1.481 118.908 120.400 -0.019 0.000 2.346 354 D HA -0.090 4.551 4.640 0.002 0.000 0.248 354 D C 1.178 177.516 176.300 0.063 0.000 1.173 354 D CA 0.307 54.337 54.000 0.050 0.000 0.878 354 D CB 0.062 40.883 40.800 0.034 0.000 0.919 354 D HN 0.350 nan 8.370 nan 0.000 0.513 355 E N -0.353 119.889 120.200 0.069 0.000 2.541 355 E HA 0.201 4.552 4.350 0.002 0.000 0.219 355 E C 0.575 177.239 176.600 0.106 0.000 0.922 355 E CA -0.045 56.399 56.400 0.073 0.000 1.095 355 E CB 0.942 30.674 29.700 0.053 0.000 1.112 355 E HN 0.514 nan 8.360 nan 0.000 0.516 356 I N -2.567 118.096 120.570 0.155 0.000 3.108 356 I HA 0.702 4.873 4.170 0.002 0.000 0.312 356 I C -0.335 175.949 176.117 0.279 0.000 1.095 356 I CA -1.541 59.884 61.300 0.208 0.000 1.000 356 I CB 1.598 39.751 38.000 0.254 0.000 1.229 356 I HN -0.288 nan 8.210 nan 0.000 0.454 357 A N 1.725 124.676 122.820 0.218 0.000 2.371 357 A HA 0.852 5.173 4.320 0.002 0.000 0.257 357 A C 0.361 177.985 177.584 0.068 0.000 1.089 357 A CA 0.560 52.686 52.037 0.147 0.000 0.794 357 A CB -0.163 18.884 19.000 0.079 0.000 1.029 357 A HN 1.535 nan 8.150 nan 0.000 0.488 358 G N 0.228 108.949 108.800 -0.132 0.000 2.345 358 G HA2 0.467 4.428 3.960 0.002 0.000 0.285 358 G HA3 0.467 4.428 3.960 0.002 0.000 0.285 358 G C -1.171 173.444 174.900 -0.474 0.000 1.297 358 G CA -0.182 44.537 45.100 -0.634 0.000 0.875 358 G HN 0.919 nan 8.290 nan 0.000 0.506 359 K N -1.224 118.854 120.400 -0.537 0.000 2.610 359 K HA 0.581 4.902 4.320 0.002 0.000 0.278 359 K C -2.364 174.339 176.600 0.171 0.000 0.964 359 K CA -0.811 55.477 56.287 0.001 0.000 0.859 359 K CB 2.189 34.760 32.500 0.117 0.000 1.434 359 K HN 0.667 nan 8.250 nan 0.000 0.410 360 F N 1.209 121.230 119.950 0.119 0.000 2.539 360 F HA 0.627 5.155 4.527 0.002 0.000 0.318 360 F C -0.327 175.534 175.800 0.101 0.000 1.135 360 F CA -0.225 57.814 58.000 0.066 0.000 0.915 360 F CB 2.050 41.120 39.000 0.116 0.000 1.176 360 F HN 0.527 nan 8.300 nan 0.000 0.440 361 G N 2.517 111.002 108.800 -0.524 0.000 2.441 361 G HA2 0.455 4.417 3.960 0.002 0.000 0.334 361 G HA3 0.455 4.417 3.960 0.002 0.000 0.334 361 G C -1.543 173.198 174.900 -0.266 0.000 1.161 361 G CA -0.740 44.233 45.100 -0.211 0.000 0.935 361 G HN 0.621 nan 8.290 nan 0.000 0.488 362 D N 0.650 120.995 120.400 -0.091 0.000 2.795 362 D HA 0.264 4.905 4.640 0.002 0.000 0.335 362 D C -2.334 173.909 176.300 -0.094 0.000 1.262 362 D CA -1.695 52.259 54.000 -0.077 0.000 0.885 362 D CB 1.004 41.817 40.800 0.022 0.000 1.047 362 D HN 0.169 nan 8.370 nan 0.000 0.500 363 P HA 0.132 nan 4.420 nan 0.000 0.271 363 P C -0.004 177.227 177.300 -0.115 0.000 1.238 363 P CA -0.277 62.734 63.100 -0.148 0.000 0.794 363 P CB 1.200 32.736 31.700 -0.274 0.000 0.959 364 I N 0.209 120.770 120.570 -0.015 0.000 2.439 364 I HA 0.353 4.524 4.170 0.002 0.000 0.283 364 I C 0.146 176.386 176.117 0.205 0.000 1.023 364 I CA -0.638 60.709 61.300 0.078 0.000 1.100 364 I CB 0.836 38.896 38.000 0.101 0.000 1.238 364 I HN 0.417 nan 8.210 nan 0.000 0.445 365 W N 5.653 126.881 121.300 -0.120 0.000 2.941 365 W HA 0.547 5.208 4.660 0.002 0.000 0.352 365 W C 0.168 176.676 176.519 -0.018 0.000 1.368 365 W CA -1.389 55.911 57.345 -0.075 0.000 1.232 365 W CB -0.206 29.067 29.460 -0.312 0.000 1.586 365 W HN 0.561 nan 8.180 nan 0.000 0.649 366 D N -0.667 119.739 120.400 0.010 0.000 2.368 366 D HA 0.090 4.731 4.640 0.002 0.000 0.218 366 D C -0.131 175.946 176.300 -0.373 0.000 1.112 366 D CA -0.278 53.660 54.000 -0.102 0.000 0.834 366 D CB -0.744 40.069 40.800 0.021 0.000 0.953 366 D HN 0.412 nan 8.370 nan 0.000 0.505 367 N N 0.353 118.428 118.700 -1.042 0.000 2.262 367 N HA 0.016 4.757 4.740 0.002 0.000 0.260 367 N C 0.882 176.110 175.510 -0.471 0.000 1.305 367 N CA -0.153 52.232 53.050 -1.108 0.000 0.913 367 N CB 0.958 38.132 38.487 -2.189 0.000 1.116 367 N HN -0.027 nan 8.380 nan 0.000 0.512 368 E N -1.254 118.754 120.200 -0.320 0.000 2.127 368 E HA -0.048 4.303 4.350 0.002 0.000 0.191 368 E C -0.215 176.502 176.600 0.195 0.000 0.964 368 E CA 0.570 56.951 56.400 -0.032 0.000 0.832 368 E CB 0.072 29.778 29.700 0.011 0.000 0.790 368 E HN 0.535 nan 8.360 nan 0.000 0.465 369 Y N 0.031 120.422 120.300 0.151 0.000 2.408 369 Y HA 0.696 5.247 4.550 0.002 0.000 0.324 369 Y C -0.390 175.770 175.900 0.432 0.000 1.302 369 Y CA -1.555 56.760 58.100 0.359 0.000 1.384 369 Y CB 0.687 39.296 38.460 0.247 0.000 1.367 369 Y HN -0.185 nan 8.280 nan 0.000 0.525 370 A N 1.027 124.182 122.820 0.557 0.000 2.371 370 A HA 0.701 5.022 4.320 0.002 0.000 0.311 370 A C -1.714 175.975 177.584 0.175 0.000 1.068 370 A CA -0.808 51.346 52.037 0.194 0.000 0.744 370 A CB 1.197 20.038 19.000 -0.266 0.000 1.239 370 A HN 0.669 nan 8.150 nan 0.000 0.435 371 V N 1.206 121.098 119.914 -0.037 0.000 2.384 371 V HA 0.407 4.528 4.120 0.002 0.000 0.287 371 V C -0.174 175.795 176.094 -0.209 0.000 1.020 371 V CA -0.678 61.550 62.300 -0.120 0.000 0.850 371 V CB 1.129 32.836 31.823 -0.193 0.000 0.987 371 V HN 0.997 nan 8.190 nan 0.000 0.436 372 C N 6.948 126.120 119.300 -0.213 0.000 2.251 372 C HA 0.658 5.119 4.460 0.002 0.000 0.323 372 C C -0.414 174.406 174.990 -0.283 0.000 1.241 372 C CA -0.649 58.295 59.018 -0.123 0.000 1.601 372 C CB -0.941 26.812 27.740 0.022 0.000 2.251 372 C HN 0.780 nan 8.230 nan 0.000 0.488 373 Y N 3.980 124.122 120.300 -0.263 0.000 2.320 373 Y HA 0.497 5.048 4.550 0.002 0.000 0.334 373 Y C 1.013 176.666 175.900 -0.412 0.000 1.055 373 Y CA -0.052 57.796 58.100 -0.419 0.000 1.143 373 Y CB 1.576 39.569 38.460 -0.778 0.000 1.193 373 Y HN 0.583 nan 8.280 nan 0.000 0.477 374 T N 5.058 119.514 114.554 -0.163 0.000 2.861 374 T HA 0.687 5.038 4.350 0.002 0.000 0.287 374 T C -0.734 173.829 174.700 -0.228 0.000 1.003 374 T CA -0.656 61.337 62.100 -0.178 0.000 0.977 374 T CB 1.073 69.865 68.868 -0.127 0.000 0.996 374 T HN 0.383 nan 8.240 nan 0.000 0.448 375 I N 2.626 123.000 120.570 -0.327 0.000 2.534 375 I HA 0.487 4.658 4.170 0.002 0.000 0.288 375 I C -1.319 174.599 176.117 -0.332 0.000 1.077 375 I CA -0.763 60.388 61.300 -0.248 0.000 1.051 375 I CB 1.753 39.631 38.000 -0.204 0.000 1.234 375 I HN 0.535 nan 8.210 nan 0.000 0.425 376 F N 4.438 124.408 119.950 0.033 0.000 2.482 376 F HA 0.796 5.324 4.527 0.002 0.000 0.331 376 F C 0.418 176.231 175.800 0.021 0.000 1.115 376 F CA -0.504 57.544 58.000 0.080 0.000 0.955 376 F CB 2.001 41.078 39.000 0.128 0.000 1.136 376 F HN 0.459 nan 8.300 nan 0.000 0.452 377 A N 1.447 124.404 122.820 0.228 0.000 2.386 377 A HA 0.715 5.036 4.320 0.002 0.000 0.308 377 A C 0.534 178.206 177.584 0.147 0.000 1.128 377 A CA -0.334 51.785 52.037 0.137 0.000 0.789 377 A CB 1.116 20.171 19.000 0.092 0.000 1.325 377 A HN 1.472 nan 8.150 nan 0.000 0.437 378 G N -0.461 108.407 108.800 0.113 0.000 2.160 378 G HA2 -0.200 3.761 3.960 0.002 0.000 0.251 378 G HA3 -0.200 3.761 3.960 0.002 0.000 0.251 378 G C 0.187 175.168 174.900 0.136 0.000 1.008 378 G CA 0.780 45.946 45.100 0.111 0.000 0.724 378 G HN 0.717 nan 8.290 nan 0.000 0.514 379 M N 0.330 120.027 119.600 0.162 0.000 2.227 379 M HA 0.417 4.898 4.480 0.002 0.000 0.316 379 M C 1.237 177.682 176.300 0.242 0.000 1.144 379 M CA -0.028 55.364 55.300 0.154 0.000 1.121 379 M CB 0.600 33.255 32.600 0.091 0.000 1.440 379 M HN 0.119 nan 8.290 nan 0.000 0.473 380 T N 1.125 115.766 114.554 0.146 0.000 2.788 380 T HA 0.231 4.582 4.350 0.002 0.000 0.287 380 T C -0.004 174.668 174.700 -0.047 0.000 1.007 380 T CA -0.704 61.474 62.100 0.129 0.000 1.005 380 T CB 0.450 69.342 68.868 0.039 0.000 1.012 380 T HN 0.609 nan 8.240 nan 0.000 0.530 381 M N 3.047 122.532 119.600 -0.191 0.000 2.273 381 M HA -0.010 4.471 4.480 0.002 0.000 0.424 381 M C -2.301 173.681 176.300 -0.531 0.000 1.461 381 M CA -0.685 54.233 55.300 -0.636 0.000 0.819 381 M CB -0.112 32.253 32.600 -0.393 0.000 2.023 381 M HN 0.200 nan 8.290 nan 0.000 0.510 382 P HA 0.042 nan 4.420 nan 0.000 0.269 382 P C -0.497 176.643 177.300 -0.267 0.000 1.215 382 P CA 0.130 62.939 63.100 -0.485 0.000 0.780 382 P CB 0.469 31.773 31.700 -0.660 0.000 0.898 383 K N 1.346 121.636 120.400 -0.183 0.000 2.439 383 K HA -0.105 4.216 4.320 0.002 0.000 0.197 383 K C 1.849 178.420 176.600 -0.049 0.000 1.041 383 K CA 0.645 56.886 56.287 -0.076 0.000 0.970 383 K CB -0.145 32.325 32.500 -0.050 0.000 0.773 383 K HN 0.225 nan 8.250 nan 0.000 0.479 384 R N 0.433 120.876 120.500 -0.096 0.000 2.200 384 R HA -0.200 4.141 4.340 0.002 0.000 0.234 384 R C 1.794 178.079 176.300 -0.025 0.000 1.127 384 R CA 1.234 57.292 56.100 -0.069 0.000 0.989 384 R CB -0.583 29.659 30.300 -0.096 0.000 0.869 384 R HN 0.288 nan 8.270 nan 0.000 0.459 385 Y N 0.328 120.550 120.300 -0.131 0.000 2.097 385 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 385 Y C 1.739 177.600 175.900 -0.065 0.000 1.152 385 Y CA 2.261 60.304 58.100 -0.094 0.000 1.136 385 Y CB -0.208 38.186 38.460 -0.110 0.000 0.975 385 Y HN 0.058 nan 8.280 nan 0.000 0.498 386 I N -0.367 120.239 120.570 0.060 0.000 2.142 386 I HA -0.345 3.826 4.170 0.002 0.000 0.240 386 I C 2.704 178.775 176.117 -0.077 0.000 1.078 386 I CA 1.834 63.128 61.300 -0.009 0.000 1.343 386 I CB -0.714 37.308 38.000 0.037 0.000 1.046 386 I HN 0.356 nan 8.210 nan 0.000 0.405 387 S N 0.765 116.430 115.700 -0.059 0.000 2.447 387 S HA -0.139 4.332 4.470 0.002 0.000 0.233 387 S C 1.954 176.503 174.600 -0.085 0.000 1.006 387 S CA 0.697 58.859 58.200 -0.062 0.000 0.957 387 S CB -0.496 62.675 63.200 -0.048 0.000 0.773 387 S HN 0.320 nan 8.310 nan 0.000 0.507 388 L N 2.180 123.335 121.223 -0.114 0.000 2.044 388 L HA 0.323 4.664 4.340 0.002 0.000 0.205 388 L C 2.767 179.540 176.870 -0.162 0.000 1.075 388 L CA 1.681 56.444 54.840 -0.129 0.000 0.747 388 L CB -1.410 40.565 42.059 -0.140 0.000 0.903 388 L HN 0.350 nan 8.230 nan 0.000 0.435 389 A N -0.487 122.185 122.820 -0.247 0.000 2.084 389 A HA -0.268 4.053 4.320 0.002 0.000 0.221 389 A C 2.507 180.013 177.584 -0.129 0.000 1.161 389 A CA 1.948 53.847 52.037 -0.230 0.000 0.653 389 A CB -0.682 18.134 19.000 -0.307 0.000 0.802 389 A HN 0.541 nan 8.150 nan 0.000 0.457 390 R N -0.273 120.164 120.500 -0.104 0.000 2.052 390 R HA -0.069 4.272 4.340 0.002 0.000 0.224 390 R C 1.944 178.208 176.300 -0.060 0.000 1.149 390 R CA 1.393 57.451 56.100 -0.069 0.000 0.962 390 R CB -0.311 29.955 30.300 -0.057 0.000 0.856 390 R HN 0.617 nan 8.270 nan 0.000 0.433 391 E N -0.413 119.749 120.200 -0.062 0.000 2.106 391 E HA -0.101 4.250 4.350 0.002 0.000 0.192 391 E C 1.867 178.438 176.600 -0.049 0.000 0.984 391 E CA 1.010 57.379 56.400 -0.052 0.000 0.806 391 E CB -0.186 29.483 29.700 -0.052 0.000 0.750 391 E HN 0.597 nan 8.360 nan 0.000 0.458 392 G N 1.706 110.471 108.800 -0.058 0.000 2.448 392 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 392 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 392 G C 1.482 176.356 174.900 -0.044 0.000 1.127 392 G CA 0.692 45.761 45.100 -0.052 0.000 0.766 392 G HN 0.097 nan 8.290 nan 0.000 0.552 393 K N 0.147 120.519 120.400 -0.048 0.000 2.020 393 K HA -0.010 4.312 4.320 0.002 0.000 0.206 393 K C 2.386 178.968 176.600 -0.031 0.000 1.038 393 K CA 0.739 57.003 56.287 -0.038 0.000 0.947 393 K CB -0.168 32.308 32.500 -0.040 0.000 0.744 393 K HN 0.117 nan 8.250 nan 0.000 0.442 394 E N 0.960 121.141 120.200 -0.032 0.000 2.169 394 E HA -0.241 4.110 4.350 0.002 0.000 0.202 394 E C 1.932 178.517 176.600 -0.025 0.000 1.016 394 E CA 1.234 57.618 56.400 -0.027 0.000 0.817 394 E CB -0.101 29.581 29.700 -0.029 0.000 0.736 394 E HN 0.403 nan 8.360 nan 0.000 0.462 395 L N -0.545 120.662 121.223 -0.026 0.000 2.418 395 L HA 0.048 4.389 4.340 0.002 0.000 0.218 395 L C 2.267 179.126 176.870 -0.018 0.000 1.125 395 L CA 0.520 55.347 54.840 -0.022 0.000 0.835 395 L CB -0.292 41.753 42.059 -0.024 0.000 0.953 395 L HN 0.045 nan 8.230 nan 0.000 0.454 396 A N -0.172 122.636 122.820 -0.020 0.000 1.956 396 A HA -0.123 4.199 4.320 0.002 0.000 0.212 396 A C 2.201 179.777 177.584 -0.014 0.000 1.188 396 A CA 0.638 52.665 52.037 -0.016 0.000 0.675 396 A CB -0.107 18.882 19.000 -0.019 0.000 0.845 396 A HN 0.334 nan 8.150 nan 0.000 0.455 397 E N 0.152 120.342 120.200 -0.016 0.000 2.047 397 E HA -0.215 4.136 4.350 0.002 0.000 0.191 397 E C 2.025 178.618 176.600 -0.012 0.000 0.987 397 E CA 1.207 57.599 56.400 -0.013 0.000 0.799 397 E CB -0.100 29.591 29.700 -0.014 0.000 0.752 397 E HN 0.383 nan 8.360 nan 0.000 0.449 398 K N 0.820 121.212 120.400 -0.013 0.000 2.211 398 K HA -0.215 4.106 4.320 0.002 0.000 0.204 398 K C 1.993 178.587 176.600 -0.010 0.000 1.047 398 K CA 1.345 57.625 56.287 -0.012 0.000 0.935 398 K CB -0.083 32.408 32.500 -0.014 0.000 0.728 398 K HN 0.261 nan 8.250 nan 0.000 0.452 399 Q N -0.057 119.737 119.800 -0.010 0.000 2.311 399 Q HA -0.085 4.256 4.340 0.002 0.000 0.203 399 Q C 1.543 177.540 176.000 -0.006 0.000 0.954 399 Q CA 0.765 56.564 55.803 -0.007 0.000 0.885 399 Q CB 0.287 29.021 28.738 -0.007 0.000 0.963 399 Q HN 0.249 nan 8.270 nan 0.000 0.471 400 E N -0.102 120.094 120.200 -0.007 0.000 2.447 400 E HA -0.066 4.285 4.350 0.002 0.000 0.195 400 E C 1.226 177.822 176.600 -0.006 0.000 1.028 400 E CA 0.235 56.631 56.400 -0.006 0.000 0.876 400 E CB 0.386 30.082 29.700 -0.006 0.000 0.885 400 E HN 0.449 nan 8.360 nan 0.000 0.500 401 Q N -0.163 119.634 119.800 -0.006 0.000 2.302 401 Q HA 0.097 4.439 4.340 0.002 0.000 0.202 401 Q C 2.201 178.198 176.000 -0.005 0.000 0.936 401 Q CA 0.282 56.081 55.803 -0.006 0.000 0.886 401 Q CB 0.329 29.063 28.738 -0.007 0.000 0.986 401 Q HN 0.207 nan 8.270 nan 0.000 0.487 402 L N 0.527 121.747 121.223 -0.005 0.000 2.201 402 L HA -0.135 4.207 4.340 0.002 0.000 0.212 402 L C 2.494 179.363 176.870 -0.003 0.000 1.105 402 L CA 0.908 55.746 54.840 -0.004 0.000 0.775 402 L CB -0.157 41.900 42.059 -0.004 0.000 0.913 402 L HN 0.149 nan 8.230 nan 0.000 0.440 403 R N -0.057 120.441 120.500 -0.003 0.000 2.235 403 R HA -0.111 4.230 4.340 0.002 0.000 0.213 403 R C 2.067 178.365 176.300 -0.002 0.000 1.059 403 R CA 0.911 57.009 56.100 -0.002 0.000 0.997 403 R CB -0.030 30.269 30.300 -0.002 0.000 0.884 403 R HN 0.354 nan 8.270 nan 0.000 0.462 404 A N 1.577 124.395 122.820 -0.003 0.000 1.824 404 A HA -0.208 4.113 4.320 0.002 0.000 0.215 404 A C 1.754 179.337 177.584 -0.002 0.000 1.209 404 A CA 1.583 53.618 52.037 -0.003 0.000 0.614 404 A CB -0.749 18.249 19.000 -0.004 0.000 0.852 404 A HN 0.456 nan 8.150 nan 0.000 0.447 405 E N -0.450 119.748 120.200 -0.003 0.000 2.110 405 E HA -0.337 4.014 4.350 0.002 0.000 0.225 405 E C 2.262 178.861 176.600 -0.001 0.000 1.063 405 E CA 1.597 57.996 56.400 -0.002 0.000 0.906 405 E CB -0.549 29.150 29.700 -0.002 0.000 0.795 405 E HN 0.617 nan 8.360 nan 0.000 0.479 406 A N 0.937 123.756 122.820 -0.001 0.000 1.915 406 A HA -0.314 4.007 4.320 0.002 0.000 0.220 406 A C 2.147 179.731 177.584 -0.000 0.000 1.198 406 A CA 1.944 53.981 52.037 -0.000 0.000 0.647 406 A CB -0.510 18.490 19.000 -0.000 0.000 0.825 406 A HN 0.234 nan 8.150 nan 0.000 0.456 407 Q N -1.541 118.258 119.800 -0.001 0.000 2.398 407 Q HA 0.014 4.355 4.340 0.002 0.000 0.204 407 Q C 2.150 178.149 176.000 -0.001 0.000 0.932 407 Q CA 0.683 56.486 55.803 -0.001 0.000 0.916 407 Q CB 0.049 28.787 28.738 -0.001 0.000 1.024 407 Q HN 0.761 nan 8.270 nan 0.000 0.504 408 R N 0.381 120.880 120.500 -0.001 0.000 2.119 408 R HA -0.008 4.333 4.340 0.002 0.000 0.222 408 R C 0.352 176.652 176.300 -0.001 0.000 1.088 408 R CA 0.712 56.811 56.100 -0.001 0.000 0.984 408 R CB 0.382 30.681 30.300 -0.002 0.000 0.884 408 R HN -0.026 nan 8.270 nan 0.000 0.447 409 K N 0.000 120.400 120.400 -0.001 0.000 2.780 409 K HA 0.000 4.321 4.320 0.002 0.000 0.191 409 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 409 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543