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 2xka_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLNSNELEHI HSTNHSVNDI SIRWGVIGAG QKGNKEADLF AGYKFSNGTT DATA SEQUENCE CYPTLAVNFA ESDMMHLQNI IKEDRIHFDG LKGAARTPSV VTDLFDPETN DATA SEQUENCE PNANGYLDKL AQELGRKFTN EEGEVIVDQF LICLGAGGGV GTGWGSLVLQ DATA SEQUENCE LIREQFFPCP VSMLISLPSG DPDEINNALV LLSEIDEFMR EQDRLFGNSD DATA SEQUENCE IKPLANVIVN DNTQMQRIIE SQXXXXXXXX XYVNWKEVAN DNVVSTLHEI DATA SEQUENCE NIIPENYGSD NVTYDPSDLI KLLSIPGRFL TIGKARIAKF DLHSLENSIK DATA SEQUENCE RSLDEGFFSA EHQFETATMY GGFVLRPSNA DFFKDVNTEN RIRNTLGEYK DATA SEQUENCE RLDEIAGKFG DPIWDNEYAV CYTIFAGMTM PKRYISLARE GKELAEKQEQ DATA SEQUENCE LRAEAQRKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.137 176.094 0.072 0.000 1.182 2 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 2 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 3 L N 3.814 125.078 121.223 0.068 0.000 2.581 3 L HA 0.492 4.832 4.340 -0.000 0.000 0.241 3 L C 0.730 177.666 176.870 0.110 0.000 1.265 3 L CA -0.240 54.670 54.840 0.117 0.000 0.954 3 L CB 1.045 43.142 42.059 0.064 0.000 1.269 3 L HN 0.737 nan 8.230 nan 0.000 0.475 4 N N -0.014 118.777 118.700 0.151 0.000 2.389 4 N HA 0.073 4.813 4.740 -0.000 0.000 0.237 4 N C -0.190 175.384 175.510 0.108 0.000 1.148 4 N CA -0.158 52.949 53.050 0.095 0.000 0.854 4 N CB 0.421 38.938 38.487 0.051 0.000 1.115 4 N HN 0.379 nan 8.380 nan 0.000 0.492 5 S N -1.058 114.719 115.700 0.129 0.000 2.565 5 S HA 0.237 4.707 4.470 -0.000 0.000 0.274 5 S C -0.215 174.468 174.600 0.139 0.000 1.144 5 S CA -0.905 57.376 58.200 0.135 0.000 0.849 5 S CB 0.209 63.510 63.200 0.168 0.000 1.103 5 S HN 0.178 nan 8.310 nan 0.000 0.455 6 N N 0.894 119.678 118.700 0.141 0.000 2.515 6 N HA 0.066 4.806 4.740 -0.000 0.000 0.185 6 N C 0.899 176.553 175.510 0.240 0.000 1.109 6 N CA 0.542 53.638 53.050 0.077 0.000 0.903 6 N CB -0.126 38.377 38.487 0.027 0.000 0.969 6 N HN 0.612 nan 8.380 nan 0.000 0.450 7 E N 0.533 120.951 120.200 0.364 0.000 2.047 7 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 7 E C 1.580 178.412 176.600 0.387 0.000 0.987 7 E CA 0.565 57.249 56.400 0.475 0.000 0.799 7 E CB -0.241 29.685 29.700 0.377 0.000 0.752 7 E HN 0.174 nan 8.360 nan 0.000 0.449 8 L N 1.188 122.583 121.223 0.287 0.000 2.083 8 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 8 L C 1.972 179.026 176.870 0.307 0.000 1.083 8 L CA 1.693 56.712 54.840 0.298 0.000 0.752 8 L CB -1.006 41.222 42.059 0.282 0.000 0.899 8 L HN 0.252 nan 8.230 nan 0.000 0.433 9 E N -0.939 119.369 120.200 0.180 0.000 2.031 9 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 9 E C 1.935 178.616 176.600 0.135 0.000 0.994 9 E CA 1.325 57.774 56.400 0.082 0.000 0.800 9 E CB -0.157 29.474 29.700 -0.115 0.000 0.752 9 E HN 0.626 nan 8.360 nan 0.000 0.447 10 H N -0.008 119.219 119.070 0.260 0.000 2.546 10 H HA 0.019 4.575 4.556 0.000 0.000 0.277 10 H C 1.824 177.319 175.328 0.278 0.000 1.004 10 H CA 0.788 56.978 56.048 0.237 0.000 1.231 10 H CB 0.016 29.932 29.762 0.257 0.000 1.382 10 H HN 0.269 nan 8.280 nan 0.000 0.580 11 I N -2.743 118.079 120.570 0.420 0.000 3.941 11 I HA 0.107 4.277 4.170 -0.000 0.000 0.335 11 I C 0.704 176.858 176.117 0.063 0.000 1.402 11 I CA 0.317 61.808 61.300 0.319 0.000 1.112 11 I CB 0.238 38.461 38.000 0.372 0.000 1.043 11 I HN 0.241 nan 8.210 nan 0.000 0.395 12 H N 0.975 120.141 119.070 0.160 0.000 2.788 12 H HA 0.174 4.730 4.556 0.000 0.000 0.262 12 H C 2.318 177.698 175.328 0.087 0.000 0.968 12 H CA 1.235 57.347 56.048 0.107 0.000 1.218 12 H CB 0.776 30.604 29.762 0.110 0.000 1.443 12 H HN 0.492 nan 8.280 nan 0.000 0.478 13 S N -0.056 115.767 115.700 0.206 0.000 2.357 13 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 13 S C 2.094 176.749 174.600 0.091 0.000 1.031 13 S CA 1.484 59.769 58.200 0.141 0.000 0.982 13 S CB -0.589 62.697 63.200 0.143 0.000 0.853 13 S HN 0.140 nan 8.310 nan 0.000 0.458 14 T N 2.480 117.089 114.554 0.092 0.000 2.614 14 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 14 T C 0.870 175.484 174.700 -0.143 0.000 1.055 14 T CA 1.394 63.510 62.100 0.027 0.000 1.162 14 T CB -0.599 68.332 68.868 0.105 0.000 0.863 14 T HN 0.428 nan 8.240 nan 0.000 0.414 15 N N 0.530 119.138 118.700 -0.154 0.000 2.421 15 N HA 0.128 4.868 4.740 -0.000 0.000 0.285 15 N C 0.136 175.465 175.510 -0.302 0.000 1.027 15 N CA -0.236 52.583 53.050 -0.384 0.000 0.918 15 N CB 1.249 39.584 38.487 -0.253 0.000 1.152 15 N HN 0.401 nan 8.380 nan 0.000 0.485 16 H N -0.213 118.853 119.070 -0.007 0.000 2.553 16 H HA 0.128 4.684 4.556 -0.000 0.000 0.276 16 H C 1.363 176.669 175.328 -0.037 0.000 0.979 16 H CA 0.449 56.499 56.048 0.002 0.000 1.268 16 H CB -0.382 29.387 29.762 0.012 0.000 1.450 16 H HN 0.473 nan 8.280 nan 0.000 0.527 17 S N 0.943 116.770 115.700 0.213 0.000 2.881 17 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 17 S C 0.367 174.918 174.600 -0.082 0.000 0.965 17 S CA -0.145 58.086 58.200 0.052 0.000 0.998 17 S CB -1.188 62.025 63.200 0.022 0.000 0.795 17 S HN 0.168 nan 8.310 nan 0.000 0.518 18 V N 3.018 122.893 119.914 -0.064 0.000 2.162 18 V HA 0.314 4.434 4.120 -0.000 0.000 0.255 18 V C 0.382 176.498 176.094 0.038 0.000 1.304 18 V CA -0.394 61.864 62.300 -0.069 0.000 1.198 18 V CB -0.582 31.155 31.823 -0.143 0.000 1.333 18 V HN 0.448 nan 8.190 nan 0.000 0.493 19 N N 1.775 120.376 118.700 -0.166 0.000 2.171 19 N HA 0.179 4.919 4.740 -0.000 0.000 0.212 19 N C -0.197 174.744 175.510 -0.948 0.000 1.184 19 N CA 0.154 52.913 53.050 -0.485 0.000 0.888 19 N CB 0.971 39.275 38.487 -0.304 0.000 1.038 19 N HN 0.580 nan 8.380 nan 0.000 0.517 20 D N -0.144 119.921 120.400 -0.559 0.000 2.615 20 D HA 0.440 5.080 4.640 -0.000 0.000 0.267 20 D C -1.087 175.191 176.300 -0.037 0.000 1.236 20 D CA -0.483 53.270 54.000 -0.411 0.000 0.839 20 D CB 2.170 42.794 40.800 -0.294 0.000 1.380 20 D HN -0.035 nan 8.370 nan 0.000 0.433 21 I N -1.759 118.820 120.570 0.015 0.000 3.042 21 I HA 0.522 4.692 4.170 -0.000 0.000 0.310 21 I C 0.732 176.783 176.117 -0.110 0.000 1.117 21 I CA -0.754 60.536 61.300 -0.017 0.000 1.003 21 I CB 2.034 40.052 38.000 0.031 0.000 1.228 21 I HN 0.095 nan 8.210 nan 0.000 0.443 22 S N 2.237 117.839 115.700 -0.162 0.000 2.371 22 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 22 S C 0.625 175.095 174.600 -0.217 0.000 1.029 22 S CA 0.858 58.949 58.200 -0.182 0.000 0.978 22 S CB -0.305 62.788 63.200 -0.179 0.000 0.833 22 S HN 0.470 nan 8.310 nan 0.000 0.466 23 I N 1.360 121.730 120.570 -0.333 0.000 2.466 23 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 23 I C -0.454 175.435 176.117 -0.381 0.000 1.026 23 I CA -0.600 60.455 61.300 -0.410 0.000 1.078 23 I CB 1.870 39.491 38.000 -0.632 0.000 1.249 23 I HN -0.148 nan 8.210 nan 0.000 0.429 24 R N 5.612 126.000 120.500 -0.186 0.000 2.429 24 R HA 0.156 4.496 4.340 -0.000 0.000 0.302 24 R C -0.934 175.393 176.300 0.046 0.000 1.268 24 R CA -0.348 55.734 56.100 -0.029 0.000 1.090 24 R CB 0.266 30.564 30.300 -0.003 0.000 1.102 24 R HN 0.437 nan 8.270 nan 0.000 0.522 25 W N 1.352 122.766 121.300 0.189 0.000 2.218 25 W HA 0.214 4.874 4.660 -0.000 0.000 0.326 25 W C 0.798 177.342 176.519 0.041 0.000 1.276 25 W CA -0.760 56.603 57.345 0.030 0.000 1.210 25 W CB 1.313 30.709 29.460 -0.108 0.000 1.143 25 W HN 0.533 nan 8.180 nan 0.000 0.563 26 G N 2.590 111.424 108.800 0.057 0.000 2.468 26 G HA2 0.464 4.424 3.960 -0.000 0.000 0.320 26 G HA3 0.464 4.424 3.960 -0.000 0.000 0.320 26 G C -1.184 173.717 174.900 0.002 0.000 1.137 26 G CA -0.491 44.605 45.100 -0.007 0.000 0.984 26 G HN 0.207 nan 8.290 nan 0.000 0.462 27 V N 4.073 124.088 119.914 0.169 0.000 2.432 27 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 27 V C 0.110 176.325 176.094 0.203 0.000 1.043 27 V CA -0.343 61.953 62.300 -0.007 0.000 0.925 27 V CB 1.102 32.782 31.823 -0.239 0.000 0.985 27 V HN 0.587 nan 8.190 nan 0.000 0.466 28 I N 3.919 124.567 120.570 0.130 0.000 2.447 28 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 28 I C 0.524 176.688 176.117 0.078 0.000 1.023 28 I CA -0.310 61.101 61.300 0.184 0.000 1.083 28 I CB 1.977 40.136 38.000 0.265 0.000 1.245 28 I HN 0.706 nan 8.210 nan 0.000 0.434 29 G N 4.918 113.743 108.800 0.042 0.000 2.415 29 G HA2 0.700 4.660 3.960 -0.000 0.000 0.317 29 G HA3 0.700 4.660 3.960 -0.000 0.000 0.317 29 G C -0.574 174.259 174.900 -0.111 0.000 1.152 29 G CA -0.339 44.755 45.100 -0.010 0.000 0.956 29 G HN 0.701 nan 8.290 nan 0.000 0.458 30 A N 2.067 124.784 122.820 -0.172 0.000 2.312 30 A HA 0.978 5.298 4.320 -0.000 0.000 0.326 30 A C 0.880 178.377 177.584 -0.146 0.000 1.172 30 A CA 0.318 52.148 52.037 -0.345 0.000 0.821 30 A CB 0.707 19.346 19.000 -0.601 0.000 1.166 30 A HN 2.519 nan 8.150 nan 0.000 0.493 31 G N 0.484 109.211 108.800 -0.122 0.000 2.855 31 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.352 31 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.352 31 G C 0.511 175.396 174.900 -0.024 0.000 1.415 31 G CA 0.580 45.663 45.100 -0.029 0.000 0.871 31 G HN 1.154 nan 8.290 nan 0.000 0.543 32 Q N -0.336 119.460 119.800 -0.007 0.000 2.049 32 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 32 Q C 2.628 178.612 176.000 -0.027 0.000 0.971 32 Q CA 1.719 57.514 55.803 -0.014 0.000 0.833 32 Q CB -0.217 28.515 28.738 -0.010 0.000 0.896 32 Q HN 0.574 nan 8.270 nan 0.000 0.434 33 K N 0.046 120.431 120.400 -0.025 0.000 2.020 33 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 33 K C 1.944 178.531 176.600 -0.022 0.000 1.050 33 K CA 1.836 58.104 56.287 -0.032 0.000 0.929 33 K CB -0.868 31.623 32.500 -0.015 0.000 0.714 33 K HN 0.383 nan 8.250 nan 0.000 0.443 34 G N 1.028 109.821 108.800 -0.011 0.000 2.476 34 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 34 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 34 G C 1.395 176.293 174.900 -0.004 0.000 1.164 34 G CA 1.259 46.356 45.100 -0.005 0.000 0.768 34 G HN 0.544 nan 8.290 nan 0.000 0.560 35 N N 0.217 118.905 118.700 -0.021 0.000 2.104 35 N HA -0.105 4.634 4.740 -0.000 0.000 0.190 35 N C 2.197 177.699 175.510 -0.012 0.000 1.024 35 N CA 1.158 54.199 53.050 -0.015 0.000 0.853 35 N CB -0.128 38.347 38.487 -0.020 0.000 1.008 35 N HN 0.300 nan 8.380 nan 0.000 0.424 36 K N 1.006 121.389 120.400 -0.028 0.000 2.097 36 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 36 K C 1.771 178.337 176.600 -0.057 0.000 1.050 36 K CA 0.929 57.186 56.287 -0.050 0.000 0.938 36 K CB -0.001 32.456 32.500 -0.072 0.000 0.718 36 K HN 0.301 nan 8.250 nan 0.000 0.442 37 E N 0.746 120.927 120.200 -0.032 0.000 2.047 37 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 37 E C 2.120 178.760 176.600 0.068 0.000 0.987 37 E CA 0.973 57.359 56.400 -0.023 0.000 0.799 37 E CB -0.120 29.606 29.700 0.043 0.000 0.752 37 E HN 0.293 nan 8.360 nan 0.000 0.449 38 A N 1.651 124.550 122.820 0.132 0.000 1.917 38 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 38 A C 1.893 179.544 177.584 0.112 0.000 1.182 38 A CA 2.090 54.240 52.037 0.188 0.000 0.633 38 A CB -0.595 18.467 19.000 0.104 0.000 0.819 38 A HN 0.210 nan 8.150 nan 0.000 0.448 39 D N -0.496 119.914 120.400 0.017 0.000 2.178 39 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 39 D C 1.807 178.041 176.300 -0.110 0.000 0.980 39 D CA 1.020 55.000 54.000 -0.033 0.000 0.842 39 D CB -0.161 40.611 40.800 -0.047 0.000 0.948 39 D HN 0.463 nan 8.370 nan 0.000 0.472 40 L N -0.905 120.206 121.223 -0.186 0.000 2.027 40 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 40 L C 2.249 178.792 176.870 -0.545 0.000 1.074 40 L CA 0.730 55.335 54.840 -0.391 0.000 0.745 40 L CB -0.483 41.314 42.059 -0.437 0.000 0.898 40 L HN 0.075 nan 8.230 nan 0.000 0.433 41 F N 0.093 119.893 119.950 -0.249 0.000 2.095 41 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 41 F C 2.662 178.439 175.800 -0.039 0.000 1.104 41 F CA 1.285 59.209 58.000 -0.126 0.000 1.232 41 F CB -0.576 38.361 39.000 -0.104 0.000 0.987 41 F HN 0.047 nan 8.300 nan 0.000 0.475 42 A N 0.200 123.111 122.820 0.151 0.000 2.032 42 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 42 A C 2.437 180.021 177.584 -0.001 0.000 1.165 42 A CA 1.829 53.925 52.037 0.099 0.000 0.645 42 A CB -1.623 17.411 19.000 0.056 0.000 0.807 42 A HN 0.452 nan 8.150 nan 0.000 0.453 43 G N -1.922 106.791 108.800 -0.145 0.000 2.448 43 G HA2 0.064 4.024 3.960 -0.000 0.000 0.218 43 G HA3 0.064 4.024 3.960 -0.000 0.000 0.218 43 G C 0.422 175.228 174.900 -0.156 0.000 1.135 43 G CA 0.178 45.163 45.100 -0.192 0.000 0.784 43 G HN 0.427 nan 8.290 nan 0.000 0.543 44 Y N 1.076 121.350 120.300 -0.043 0.000 2.511 44 Y HA 0.413 4.963 4.550 0.000 0.000 0.332 44 Y C 0.794 176.600 175.900 -0.157 0.000 1.177 44 Y CA -0.267 57.763 58.100 -0.118 0.000 1.422 44 Y CB 0.674 38.980 38.460 -0.257 0.000 1.271 44 Y HN -0.020 nan 8.280 nan 0.000 0.550 45 K N 2.370 122.785 120.400 0.025 0.000 2.400 45 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 45 K C -0.982 175.583 176.600 -0.059 0.000 0.995 45 K CA -0.874 55.360 56.287 -0.089 0.000 0.840 45 K CB 1.769 34.266 32.500 -0.005 0.000 1.293 45 K HN 0.352 nan 8.250 nan 0.000 0.445 46 F N 0.032 120.058 119.950 0.127 0.000 2.373 46 F HA 0.029 4.556 4.527 -0.000 0.000 0.302 46 F C 1.969 177.876 175.800 0.178 0.000 1.247 46 F CA -0.038 58.050 58.000 0.147 0.000 1.169 46 F CB 0.775 39.810 39.000 0.059 0.000 1.309 46 F HN 0.540 nan 8.300 nan 0.000 0.537 47 S N 0.154 116.099 115.700 0.407 0.000 2.382 47 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 47 S C 1.673 176.389 174.600 0.194 0.000 1.027 47 S CA 1.539 59.905 58.200 0.277 0.000 0.991 47 S CB -0.596 62.723 63.200 0.199 0.000 0.823 47 S HN 0.706 nan 8.310 nan 0.000 0.469 48 N N 0.735 119.543 118.700 0.181 0.000 2.396 48 N HA 0.092 4.832 4.740 -0.000 0.000 0.180 48 N C 1.121 176.704 175.510 0.122 0.000 1.028 48 N CA 1.440 54.563 53.050 0.122 0.000 0.893 48 N CB -0.487 38.047 38.487 0.078 0.000 0.967 48 N HN 0.391 nan 8.380 nan 0.000 0.440 49 G N -2.076 106.818 108.800 0.157 0.000 2.231 49 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 49 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 49 G C 0.126 175.093 174.900 0.110 0.000 0.996 49 G CA 0.132 45.299 45.100 0.111 0.000 0.645 49 G HN 0.485 nan 8.290 nan 0.000 0.498 50 T N 2.520 117.176 114.554 0.170 0.000 2.903 50 T HA 0.440 4.790 4.350 -0.000 0.000 0.314 50 T C 0.828 175.585 174.700 0.095 0.000 1.078 50 T CA 0.966 63.170 62.100 0.172 0.000 1.114 50 T CB 0.959 69.995 68.868 0.280 0.000 0.987 50 T HN 0.276 nan 8.240 nan 0.000 0.548 51 T N 1.627 116.205 114.554 0.040 0.000 2.919 51 T HA 0.086 4.436 4.350 -0.000 0.000 0.302 51 T C 1.373 175.966 174.700 -0.179 0.000 1.031 51 T CA -0.766 61.304 62.100 -0.049 0.000 1.127 51 T CB 0.494 69.367 68.868 0.008 0.000 0.952 51 T HN 0.779 nan 8.240 nan 0.000 0.540 52 C N 1.567 120.614 119.300 -0.422 0.000 2.505 52 C HA 0.140 4.600 4.460 -0.000 0.000 0.279 52 C C 0.304 174.989 174.990 -0.509 0.000 1.316 52 C CA -0.057 58.476 59.018 -0.809 0.000 1.720 52 C CB -0.772 26.285 27.740 -1.137 0.000 2.050 52 C HN 0.780 nan 8.230 nan 0.000 0.493 53 Y N 0.398 120.749 120.300 0.085 0.000 2.338 53 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 53 Y C -2.580 173.410 175.900 0.150 0.000 0.968 53 Y CA -3.177 55.022 58.100 0.165 0.000 1.123 53 Y CB 0.028 38.620 38.460 0.221 0.000 1.165 53 Y HN -0.003 nan 8.280 nan 0.000 0.452 54 P HA 0.163 nan 4.420 nan 0.000 0.267 54 P C -0.660 176.822 177.300 0.302 0.000 1.205 54 P CA 0.148 63.362 63.100 0.191 0.000 0.765 54 P CB 0.686 32.459 31.700 0.121 0.000 0.828 55 T N 3.616 118.259 114.554 0.148 0.000 2.921 55 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 55 T C -0.368 174.411 174.700 0.132 0.000 1.013 55 T CA -0.548 61.681 62.100 0.216 0.000 0.990 55 T CB 0.800 69.776 68.868 0.180 0.000 1.023 55 T HN 0.109 nan 8.240 nan 0.000 0.447 56 L N 1.827 123.184 121.223 0.223 0.000 2.333 56 L HA 0.904 5.244 4.340 -0.000 0.000 0.269 56 L C -0.074 176.867 176.870 0.118 0.000 1.010 56 L CA -1.231 53.702 54.840 0.156 0.000 0.818 56 L CB 1.758 43.962 42.059 0.242 0.000 1.306 56 L HN 0.784 nan 8.230 nan 0.000 0.430 57 A N 1.980 124.836 122.820 0.060 0.000 2.343 57 A HA 0.793 5.113 4.320 -0.000 0.000 0.316 57 A C -1.062 176.512 177.584 -0.016 0.000 1.104 57 A CA -0.480 51.565 52.037 0.013 0.000 0.768 57 A CB 1.626 20.627 19.000 0.002 0.000 1.213 57 A HN 0.364 nan 8.150 nan 0.000 0.456 58 V N 3.352 123.202 119.914 -0.106 0.000 2.540 58 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 58 V C -0.495 175.475 176.094 -0.206 0.000 1.035 58 V CA -0.702 61.489 62.300 -0.183 0.000 0.873 58 V CB 1.870 33.363 31.823 -0.549 0.000 0.992 58 V HN 0.942 nan 8.190 nan 0.000 0.428 59 N N 1.893 120.560 118.700 -0.056 0.000 2.504 59 N HA 0.375 5.115 4.740 -0.000 0.000 0.268 59 N C -0.098 175.508 175.510 0.161 0.000 1.184 59 N CA -0.498 52.569 53.050 0.030 0.000 0.875 59 N CB 1.968 40.492 38.487 0.062 0.000 1.630 59 N HN 0.389 nan 8.380 nan 0.000 0.486 60 F N 0.991 121.048 119.950 0.179 0.000 2.293 60 F HA 0.253 4.780 4.527 -0.000 0.000 0.297 60 F C 1.564 177.570 175.800 0.343 0.000 1.089 60 F CA 0.589 58.742 58.000 0.254 0.000 1.377 60 F CB 0.220 39.327 39.000 0.178 0.000 1.051 60 F HN 0.475 nan 8.300 nan 0.000 0.511 61 A N 0.540 123.589 122.820 0.380 0.000 2.302 61 A HA 0.193 4.513 4.320 -0.000 0.000 0.295 61 A C 1.238 178.907 177.584 0.142 0.000 1.235 61 A CA -0.433 51.745 52.037 0.234 0.000 0.876 61 A CB 0.176 19.265 19.000 0.149 0.000 1.133 61 A HN 0.271 nan 8.150 nan 0.000 0.533 62 E N 1.853 122.045 120.200 -0.014 0.000 2.118 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 62 E C 1.907 178.471 176.600 -0.059 0.000 0.992 62 E CA 1.788 58.108 56.400 -0.134 0.000 0.804 62 E CB -0.181 29.320 29.700 -0.331 0.000 0.741 62 E HN 0.859 nan 8.360 nan 0.000 0.458 63 S N 1.248 116.929 115.700 -0.032 0.000 2.507 63 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 63 S C 1.228 175.836 174.600 0.014 0.000 0.988 63 S CA 0.694 58.884 58.200 -0.016 0.000 0.944 63 S CB -0.018 63.183 63.200 0.002 0.000 0.762 63 S HN 0.084 nan 8.310 nan 0.000 0.526 64 D N 0.966 121.381 120.400 0.024 0.000 2.378 64 D HA 0.174 4.814 4.640 -0.000 0.000 0.227 64 D C 1.216 177.525 176.300 0.014 0.000 1.012 64 D CA 0.709 54.726 54.000 0.028 0.000 0.905 64 D CB -0.019 40.802 40.800 0.034 0.000 0.895 64 D HN 0.486 nan 8.370 nan 0.000 0.532 65 M N -0.856 118.740 119.600 -0.007 0.000 2.279 65 M HA 0.154 4.634 4.480 -0.000 0.000 0.299 65 M C 1.661 177.924 176.300 -0.063 0.000 0.970 65 M CA 0.033 55.319 55.300 -0.024 0.000 1.065 65 M CB 0.464 33.049 32.600 -0.025 0.000 1.669 65 M HN -0.054 nan 8.290 nan 0.000 0.582 66 M N -1.141 118.385 119.600 -0.123 0.000 2.630 66 M HA -0.000 4.480 4.480 -0.000 0.000 0.254 66 M C 0.425 176.477 176.300 -0.414 0.000 1.092 66 M CA 1.474 56.617 55.300 -0.262 0.000 1.087 66 M CB -0.499 31.903 32.600 -0.330 0.000 1.453 66 M HN 0.141 nan 8.290 nan 0.000 0.509 67 H N 0.517 119.566 119.070 -0.036 0.000 2.486 67 H HA 0.383 4.938 4.556 -0.000 0.000 0.284 67 H C -0.229 175.074 175.328 -0.042 0.000 1.103 67 H CA -0.516 55.509 56.048 -0.038 0.000 1.089 67 H CB 0.268 30.006 29.762 -0.040 0.000 1.603 67 H HN 0.254 nan 8.280 nan 0.000 0.557 68 L N 0.992 122.226 121.223 0.018 0.000 2.473 68 L HA 0.016 4.356 4.340 -0.000 0.000 0.268 68 L C 1.495 178.359 176.870 -0.010 0.000 1.215 68 L CA 0.831 55.669 54.840 -0.002 0.000 0.823 68 L CB 0.836 42.884 42.059 -0.018 0.000 1.099 68 L HN 0.229 nan 8.230 nan 0.000 0.483 69 Q N 0.368 120.156 119.800 -0.021 0.000 2.384 69 Q HA 0.180 4.520 4.340 -0.000 0.000 0.264 69 Q C 0.575 176.556 176.000 -0.032 0.000 0.825 69 Q CA 0.343 56.131 55.803 -0.024 0.000 0.984 69 Q CB 0.620 29.341 28.738 -0.029 0.000 1.183 69 Q HN 0.743 nan 8.270 nan 0.000 0.537 70 N N 0.038 118.716 118.700 -0.038 0.000 2.184 70 N HA 0.237 4.977 4.740 -0.000 0.000 0.206 70 N C -0.198 175.301 175.510 -0.020 0.000 1.151 70 N CA 0.031 53.060 53.050 -0.035 0.000 0.878 70 N CB 1.280 39.733 38.487 -0.057 0.000 1.014 70 N HN 0.016 nan 8.380 nan 0.000 0.512 71 I N 1.922 122.482 120.570 -0.017 0.000 2.306 71 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 71 I C -0.071 176.035 176.117 -0.019 0.000 1.036 71 I CA -0.676 60.618 61.300 -0.009 0.000 1.221 71 I CB 0.931 38.931 38.000 -0.001 0.000 1.385 71 I HN -0.031 nan 8.210 nan 0.000 0.472 72 I N 6.795 127.353 120.570 -0.019 0.000 2.815 72 I HA -0.106 4.064 4.170 -0.000 0.000 0.291 72 I C 1.701 177.800 176.117 -0.030 0.000 1.209 72 I CA 0.490 61.776 61.300 -0.025 0.000 1.431 72 I CB 0.486 38.472 38.000 -0.023 0.000 1.351 72 I HN 0.627 nan 8.210 nan 0.000 0.585 73 K N 3.620 123.998 120.400 -0.035 0.000 2.113 73 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 73 K C 1.804 178.379 176.600 -0.041 0.000 1.047 73 K CA 1.855 58.117 56.287 -0.042 0.000 0.928 73 K CB -0.112 32.360 32.500 -0.046 0.000 0.716 73 K HN 0.626 nan 8.250 nan 0.000 0.446 74 E N 0.886 121.063 120.200 -0.038 0.000 2.130 74 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 74 E C 0.687 177.264 176.600 -0.040 0.000 0.998 74 E CA 1.441 57.817 56.400 -0.039 0.000 0.806 74 E CB 0.142 29.821 29.700 -0.035 0.000 0.738 74 E HN 0.256 nan 8.360 nan 0.000 0.459 75 D N 0.028 120.408 120.400 -0.034 0.000 2.328 75 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 75 D C -0.141 176.151 176.300 -0.014 0.000 1.066 75 D CA 0.268 54.253 54.000 -0.025 0.000 0.861 75 D CB 0.077 40.863 40.800 -0.024 0.000 0.912 75 D HN 0.102 nan 8.370 nan 0.000 0.521 76 R N 0.970 121.454 120.500 -0.027 0.000 2.287 76 R HA 0.394 4.734 4.340 -0.000 0.000 0.327 76 R C -0.129 176.146 176.300 -0.041 0.000 1.109 76 R CA -0.352 55.732 56.100 -0.026 0.000 1.013 76 R CB 0.797 31.077 30.300 -0.033 0.000 1.126 76 R HN -0.069 nan 8.270 nan 0.000 0.503 77 I N 3.328 123.871 120.570 -0.044 0.000 2.337 77 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 77 I C 0.518 176.528 176.117 -0.177 0.000 1.046 77 I CA -0.076 61.137 61.300 -0.144 0.000 1.324 77 I CB 0.354 38.290 38.000 -0.107 0.000 1.409 77 I HN 0.466 nan 8.210 nan 0.000 0.494 78 H N 7.726 126.578 119.070 -0.365 0.000 2.466 78 H HA 0.427 4.983 4.556 0.000 0.000 0.338 78 H C -1.574 173.448 175.328 -0.511 0.000 1.091 78 H CA -0.720 55.156 56.048 -0.286 0.000 1.207 78 H CB 1.159 30.832 29.762 -0.149 0.000 1.466 78 H HN 0.343 nan 8.280 nan 0.000 0.493 79 F N 2.568 121.890 119.950 -1.046 0.000 2.436 79 F HA 0.132 4.659 4.527 0.000 0.000 0.340 79 F C 0.670 175.885 175.800 -0.975 0.000 1.113 79 F CA -0.895 56.554 58.000 -0.918 0.000 1.022 79 F CB 1.075 39.498 39.000 -0.962 0.000 1.128 79 F HN 0.454 nan 8.300 nan 0.000 0.466 80 D N 2.593 122.844 120.400 -0.248 0.000 2.412 80 D HA 0.088 4.728 4.640 -0.000 0.000 0.257 80 D C 0.426 176.986 176.300 0.434 0.000 1.217 80 D CA 0.351 54.417 54.000 0.109 0.000 0.897 80 D CB 1.132 42.001 40.800 0.115 0.000 1.132 80 D HN 0.737 nan 8.370 nan 0.000 0.493 81 G N 2.262 111.342 108.800 0.468 0.000 2.432 81 G HA2 0.350 4.310 3.960 -0.000 0.000 0.257 81 G HA3 0.350 4.310 3.960 -0.000 0.000 0.257 81 G C 0.272 175.323 174.900 0.252 0.000 1.238 81 G CA -0.617 44.731 45.100 0.413 0.000 0.838 81 G HN 0.333 nan 8.290 nan 0.000 0.547 82 L N 0.400 121.721 121.223 0.163 0.000 2.492 82 L HA 0.158 4.498 4.340 -0.000 0.000 0.280 82 L C 1.412 178.339 176.870 0.094 0.000 1.240 82 L CA 0.373 55.275 54.840 0.103 0.000 0.831 82 L CB 0.347 42.433 42.059 0.046 0.000 1.100 82 L HN 0.559 nan 8.230 nan 0.000 0.505 83 K N 1.020 121.464 120.400 0.073 0.000 2.997 83 K HA 0.398 4.718 4.320 -0.000 0.000 0.249 83 K C 0.510 177.136 176.600 0.043 0.000 1.284 83 K CA 0.563 56.888 56.287 0.063 0.000 1.245 83 K CB -0.553 31.980 32.500 0.055 0.000 1.670 83 K HN 0.892 nan 8.250 nan 0.000 0.385 84 G N -0.068 108.756 108.800 0.040 0.000 2.559 84 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.202 84 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.202 84 G C -0.094 174.816 174.900 0.016 0.000 0.992 84 G CA -0.166 44.949 45.100 0.026 0.000 0.764 84 G HN 0.537 nan 8.290 nan 0.000 0.525 85 A N 0.311 123.140 122.820 0.014 0.000 2.322 85 A HA 0.912 5.232 4.320 -0.000 0.000 0.269 85 A C 0.796 178.376 177.584 -0.007 0.000 1.094 85 A CA 0.827 52.862 52.037 -0.004 0.000 0.807 85 A CB 0.754 19.744 19.000 -0.017 0.000 1.047 85 A HN 1.871 nan 8.150 nan 0.000 0.487 86 A N 1.235 124.044 122.820 -0.018 0.000 2.256 86 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 86 A C 0.173 177.729 177.584 -0.045 0.000 1.103 86 A CA -0.697 51.329 52.037 -0.019 0.000 0.860 86 A CB 0.523 19.516 19.000 -0.013 0.000 1.182 86 A HN 0.780 nan 8.150 nan 0.000 0.501 87 R N 0.899 121.374 120.500 -0.042 0.000 2.287 87 R HA 0.402 4.742 4.340 -0.000 0.000 0.316 87 R C -0.447 175.825 176.300 -0.045 0.000 1.050 87 R CA -0.136 55.921 56.100 -0.072 0.000 0.983 87 R CB 1.208 31.469 30.300 -0.065 0.000 1.140 87 R HN 0.862 nan 8.270 nan 0.000 0.528 88 T N -0.963 113.561 114.554 -0.051 0.000 2.944 88 T HA 0.349 4.699 4.350 -0.000 0.000 0.284 88 T C -1.860 172.815 174.700 -0.042 0.000 1.010 88 T CA -2.263 59.818 62.100 -0.033 0.000 1.025 88 T CB 1.971 70.823 68.868 -0.025 0.000 1.079 88 T HN 0.043 nan 8.240 nan 0.000 0.516 89 P HA -0.130 nan 4.420 nan 0.000 0.215 89 P C 1.802 179.086 177.300 -0.028 0.000 1.157 89 P CA 1.328 64.421 63.100 -0.012 0.000 0.874 89 P CB -0.168 31.534 31.700 0.004 0.000 0.790 90 S N -0.311 115.372 115.700 -0.030 0.000 2.369 90 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 90 S C 2.026 176.592 174.600 -0.056 0.000 1.043 90 S CA 1.828 60.008 58.200 -0.035 0.000 1.074 90 S CB -1.661 61.522 63.200 -0.029 0.000 0.962 90 S HN -0.037 nan 8.310 nan 0.000 0.433 91 V N 1.538 121.406 119.914 -0.077 0.000 2.527 91 V HA -0.180 3.940 4.120 -0.000 0.000 0.255 91 V C 2.218 178.208 176.094 -0.173 0.000 1.081 91 V CA 1.501 63.729 62.300 -0.121 0.000 1.092 91 V CB -0.975 30.764 31.823 -0.139 0.000 0.673 91 V HN 0.328 nan 8.190 nan 0.000 0.470 92 V N -0.035 119.789 119.914 -0.150 0.000 2.273 92 V HA -0.203 3.917 4.120 -0.000 0.000 0.242 92 V C 2.553 178.682 176.094 0.059 0.000 1.035 92 V CA 2.538 64.762 62.300 -0.127 0.000 1.013 92 V CB -0.852 30.964 31.823 -0.013 0.000 0.652 92 V HN 0.643 nan 8.190 nan 0.000 0.452 93 T N -0.553 114.007 114.554 0.010 0.000 2.643 93 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 93 T C 1.642 176.365 174.700 0.038 0.000 1.045 93 T CA 1.857 63.952 62.100 -0.008 0.000 1.155 93 T CB -0.559 68.268 68.868 -0.069 0.000 0.863 93 T HN 0.416 nan 8.240 nan 0.000 0.420 94 D N 0.924 121.315 120.400 -0.015 0.000 2.218 94 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 94 D C 1.886 178.153 176.300 -0.056 0.000 1.007 94 D CA 0.749 54.728 54.000 -0.034 0.000 0.879 94 D CB -0.383 40.385 40.800 -0.054 0.000 0.918 94 D HN 0.312 nan 8.370 nan 0.000 0.449 95 L N -1.005 120.161 121.223 -0.096 0.000 2.083 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 95 L C 1.577 178.271 176.870 -0.293 0.000 1.083 95 L CA 1.257 55.938 54.840 -0.265 0.000 0.752 95 L CB -0.206 41.570 42.059 -0.471 0.000 0.899 95 L HN 0.003 nan 8.230 nan 0.000 0.433 96 F N 0.065 119.908 119.950 -0.178 0.000 2.710 96 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 96 F C 0.910 176.649 175.800 -0.102 0.000 1.137 96 F CA 0.069 57.987 58.000 -0.137 0.000 1.444 96 F CB -0.284 38.602 39.000 -0.190 0.000 1.111 96 F HN 0.214 nan 8.300 nan 0.000 0.580 97 D N 0.504 120.932 120.400 0.045 0.000 2.312 97 D HA 0.113 4.753 4.640 -0.000 0.000 0.252 97 D C -1.971 174.327 176.300 -0.003 0.000 1.150 97 D CA -1.907 52.102 54.000 0.014 0.000 0.870 97 D CB 1.383 42.183 40.800 -0.001 0.000 1.153 97 D HN -0.127 nan 8.370 nan 0.000 0.457 98 P HA -0.031 nan 4.420 nan 0.000 0.225 98 P C 0.460 177.761 177.300 0.002 0.000 1.156 98 P CA 0.645 63.749 63.100 0.007 0.000 0.787 98 P CB 0.273 31.985 31.700 0.019 0.000 0.802 99 E N -1.239 118.962 120.200 0.001 0.000 2.338 99 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 99 E C 1.439 178.035 176.600 -0.007 0.000 1.007 99 E CA 1.138 57.538 56.400 -0.001 0.000 0.849 99 E CB -0.833 28.868 29.700 0.001 0.000 0.774 99 E HN 0.258 nan 8.360 nan 0.000 0.506 100 T N 0.183 114.729 114.554 -0.014 0.000 3.397 100 T HA -0.019 4.331 4.350 -0.000 0.000 0.197 100 T C 0.682 175.366 174.700 -0.026 0.000 0.837 100 T CA -0.118 61.969 62.100 -0.022 0.000 2.001 100 T CB -0.280 68.568 68.868 -0.032 0.000 1.845 100 T HN 0.150 nan 8.240 nan 0.000 0.444 101 N N 3.416 122.089 118.700 -0.044 0.000 2.416 101 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 101 N C -2.332 173.165 175.510 -0.020 0.000 1.195 101 N CA -1.259 51.765 53.050 -0.044 0.000 0.943 101 N CB 1.405 39.835 38.487 -0.094 0.000 1.115 101 N HN 0.048 nan 8.380 nan 0.000 0.481 102 P HA -0.029 nan 4.420 nan 0.000 0.242 102 P C 0.467 177.782 177.300 0.024 0.000 1.197 102 P CA 0.568 63.674 63.100 0.010 0.000 0.765 102 P CB -0.042 31.664 31.700 0.010 0.000 0.936 103 N N -0.153 118.570 118.700 0.038 0.000 2.295 103 N HA 0.091 4.831 4.740 -0.000 0.000 0.221 103 N C 1.034 176.616 175.510 0.120 0.000 1.129 103 N CA -0.024 53.069 53.050 0.072 0.000 0.836 103 N CB -0.111 38.427 38.487 0.086 0.000 1.040 103 N HN -0.087 nan 8.380 nan 0.000 0.494 104 A N 1.291 124.149 122.820 0.063 0.000 1.969 104 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 104 A C 1.829 179.467 177.584 0.090 0.000 1.169 104 A CA 1.080 53.140 52.037 0.039 0.000 0.635 104 A CB -0.622 18.364 19.000 -0.023 0.000 0.810 104 A HN 0.481 nan 8.150 nan 0.000 0.445 105 N N 0.416 119.162 118.700 0.077 0.000 2.223 105 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 105 N C 1.713 177.273 175.510 0.083 0.000 1.016 105 N CA 1.239 54.337 53.050 0.080 0.000 0.863 105 N CB -0.416 38.106 38.487 0.059 0.000 0.983 105 N HN 0.453 nan 8.380 nan 0.000 0.429 106 G N -0.400 108.441 108.800 0.067 0.000 2.422 106 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 106 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 106 G C 1.054 175.939 174.900 -0.024 0.000 1.146 106 G CA 0.627 45.733 45.100 0.009 0.000 0.769 106 G HN 0.290 nan 8.290 nan 0.000 0.547 107 Y N 0.227 120.500 120.300 -0.045 0.000 2.153 107 Y HA 0.116 4.666 4.550 -0.000 0.000 0.289 107 Y C 2.812 178.800 175.900 0.148 0.000 1.127 107 Y CA 0.754 58.815 58.100 -0.065 0.000 1.131 107 Y CB -0.360 37.761 38.460 -0.565 0.000 0.995 107 Y HN 0.044 nan 8.280 nan 0.000 0.505 108 L N -0.156 121.240 121.223 0.289 0.000 2.013 108 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 108 L C 1.807 178.852 176.870 0.293 0.000 1.073 108 L CA 1.585 56.614 54.840 0.314 0.000 0.753 108 L CB -0.456 41.732 42.059 0.214 0.000 0.890 108 L HN 0.277 nan 8.230 nan 0.000 0.432 109 D N -0.538 119.984 120.400 0.204 0.000 2.224 109 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 109 D C 2.028 178.418 176.300 0.150 0.000 0.965 109 D CA 0.869 54.965 54.000 0.160 0.000 0.852 109 D CB 0.016 40.873 40.800 0.095 0.000 0.947 109 D HN 0.336 nan 8.370 nan 0.000 0.494 110 K N 0.936 121.427 120.400 0.152 0.000 2.097 110 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 110 K C 2.169 178.908 176.600 0.231 0.000 1.050 110 K CA 0.414 56.773 56.287 0.119 0.000 0.938 110 K CB -0.066 32.448 32.500 0.023 0.000 0.718 110 K HN 0.060 nan 8.250 nan 0.000 0.442 111 L N 0.602 122.066 121.223 0.402 0.000 1.994 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 111 L C 2.454 179.560 176.870 0.394 0.000 1.071 111 L CA 1.648 56.779 54.840 0.484 0.000 0.745 111 L CB -0.571 41.757 42.059 0.448 0.000 0.892 111 L HN 0.378 nan 8.230 nan 0.000 0.431 112 A N -0.894 122.158 122.820 0.387 0.000 1.883 112 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 112 A C 2.195 179.850 177.584 0.119 0.000 1.186 112 A CA 1.875 54.032 52.037 0.199 0.000 0.624 112 A CB -0.772 18.296 19.000 0.113 0.000 0.822 112 A HN 0.598 nan 8.150 nan 0.000 0.444 113 Q N -0.817 119.054 119.800 0.118 0.000 2.135 113 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 113 Q C 1.699 177.750 176.000 0.084 0.000 0.981 113 Q CA 1.698 57.547 55.803 0.075 0.000 0.856 113 Q CB -0.107 28.662 28.738 0.051 0.000 0.902 113 Q HN 0.658 nan 8.270 nan 0.000 0.425 114 E N 0.191 120.462 120.200 0.118 0.000 2.076 114 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 114 E C 2.146 178.852 176.600 0.177 0.000 0.979 114 E CA 0.265 56.736 56.400 0.117 0.000 0.807 114 E CB -0.187 29.590 29.700 0.129 0.000 0.761 114 E HN 0.222 nan 8.360 nan 0.000 0.454 115 L N 0.940 122.323 121.223 0.266 0.000 1.970 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 115 L C 2.446 179.511 176.870 0.325 0.000 1.071 115 L CA 2.208 57.290 54.840 0.403 0.000 0.751 115 L CB -1.589 40.651 42.059 0.302 0.000 0.889 115 L HN 0.209 nan 8.230 nan 0.000 0.432 116 G N -1.135 107.772 108.800 0.178 0.000 2.547 116 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.221 116 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.221 116 G C 1.882 176.843 174.900 0.102 0.000 1.140 116 G CA 1.189 46.363 45.100 0.124 0.000 0.760 116 G HN 0.368 nan 8.290 nan 0.000 0.583 117 R N 0.103 120.646 120.500 0.071 0.000 2.066 117 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 117 R C 2.444 178.724 176.300 -0.033 0.000 1.131 117 R CA 1.704 57.815 56.100 0.018 0.000 0.955 117 R CB -0.183 30.120 30.300 0.005 0.000 0.851 117 R HN 0.277 nan 8.270 nan 0.000 0.432 118 K N -0.665 119.666 120.400 -0.115 0.000 2.262 118 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 118 K C 0.838 177.178 176.600 -0.434 0.000 1.049 118 K CA 1.122 57.187 56.287 -0.370 0.000 0.979 118 K CB 0.243 32.345 32.500 -0.663 0.000 0.773 118 K HN 0.191 nan 8.250 nan 0.000 0.474 119 F N 0.178 120.214 119.950 0.143 0.000 2.661 119 F HA 0.217 4.744 4.527 0.000 0.000 0.306 119 F C 0.305 176.168 175.800 0.105 0.000 1.094 119 F CA -0.467 57.621 58.000 0.146 0.000 1.254 119 F CB 0.866 40.031 39.000 0.275 0.000 1.040 119 F HN -0.127 nan 8.300 nan 0.000 0.562 120 T N -3.363 111.309 114.554 0.197 0.000 2.916 120 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 120 T C -0.060 174.686 174.700 0.076 0.000 1.064 120 T CA -0.978 61.201 62.100 0.131 0.000 1.011 120 T CB 1.740 70.678 68.868 0.116 0.000 1.152 120 T HN -0.228 nan 8.240 nan 0.000 0.510 121 N N 0.794 119.530 118.700 0.060 0.000 2.178 121 N HA 0.060 4.800 4.740 -0.000 0.000 0.217 121 N C 1.452 176.980 175.510 0.030 0.000 1.342 121 N CA -0.107 52.966 53.050 0.039 0.000 0.884 121 N CB 0.150 38.656 38.487 0.032 0.000 1.105 121 N HN 0.785 nan 8.380 nan 0.000 0.444 122 E N 0.429 120.641 120.200 0.021 0.000 2.047 122 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 122 E C 0.506 177.116 176.600 0.016 0.000 0.987 122 E CA 0.791 57.201 56.400 0.016 0.000 0.799 122 E CB 0.055 29.762 29.700 0.011 0.000 0.752 122 E HN 0.475 nan 8.360 nan 0.000 0.449 123 E N -0.229 119.980 120.200 0.016 0.000 2.485 123 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 123 E C 0.890 177.502 176.600 0.020 0.000 1.098 123 E CA 0.471 56.880 56.400 0.015 0.000 0.878 123 E CB 0.440 30.147 29.700 0.012 0.000 0.939 123 E HN 0.462 nan 8.360 nan 0.000 0.503 124 G N 1.689 110.506 108.800 0.028 0.000 2.184 124 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 124 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 124 G C 0.149 175.074 174.900 0.043 0.000 0.975 124 G CA 0.392 45.513 45.100 0.035 0.000 0.642 124 G HN 0.377 nan 8.290 nan 0.000 0.536 125 E N 0.077 120.300 120.200 0.038 0.000 2.442 125 E HA 0.324 4.674 4.350 -0.000 0.000 0.262 125 E C 0.840 177.476 176.600 0.060 0.000 1.004 125 E CA -0.152 56.273 56.400 0.041 0.000 0.928 125 E CB 1.101 30.819 29.700 0.029 0.000 0.937 125 E HN 0.164 nan 8.360 nan 0.000 0.446 126 V N 4.458 124.412 119.914 0.066 0.000 2.585 126 V HA -0.063 4.057 4.120 -0.000 0.000 0.296 126 V C 1.012 177.143 176.094 0.062 0.000 1.035 126 V CA 0.431 62.781 62.300 0.083 0.000 1.084 126 V CB 0.159 32.022 31.823 0.066 0.000 0.953 126 V HN 0.560 nan 8.190 nan 0.000 0.483 127 I N 2.821 123.444 120.570 0.089 0.000 3.862 127 I HA 0.506 4.676 4.170 -0.000 0.000 0.328 127 I C -0.213 175.941 176.117 0.061 0.000 1.474 127 I CA 0.193 61.537 61.300 0.072 0.000 1.215 127 I CB 0.224 38.276 38.000 0.088 0.000 1.183 127 I HN 0.303 nan 8.210 nan 0.000 0.413 128 V N 1.048 120.963 119.914 0.002 0.000 2.852 128 V HA 0.196 4.316 4.120 -0.000 0.000 0.300 128 V C -0.154 175.854 176.094 -0.144 0.000 1.205 128 V CA -0.418 61.834 62.300 -0.081 0.000 0.940 128 V CB 2.423 34.129 31.823 -0.195 0.000 1.047 128 V HN 0.167 nan 8.190 nan 0.000 0.429 129 D N 2.220 122.549 120.400 -0.119 0.000 2.137 129 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 129 D C 0.679 176.915 176.300 -0.107 0.000 0.970 129 D CA 1.059 55.000 54.000 -0.099 0.000 0.837 129 D CB 0.521 41.264 40.800 -0.095 0.000 0.981 129 D HN 0.758 nan 8.370 nan 0.000 0.475 130 Q N -1.117 118.609 119.800 -0.123 0.000 2.482 130 Q HA 0.351 4.691 4.340 -0.000 0.000 0.286 130 Q C -1.661 174.236 176.000 -0.173 0.000 1.007 130 Q CA -0.777 54.972 55.803 -0.090 0.000 0.801 130 Q CB 0.987 29.764 28.738 0.065 0.000 1.455 130 Q HN -0.171 nan 8.270 nan 0.000 0.398 131 F N 1.153 121.054 119.950 -0.082 0.000 2.404 131 F HA 0.433 4.960 4.527 -0.000 0.000 0.345 131 F C -0.098 175.568 175.800 -0.224 0.000 1.110 131 F CA -0.701 57.179 58.000 -0.200 0.000 1.130 131 F CB 1.303 40.105 39.000 -0.330 0.000 1.129 131 F HN 0.362 nan 8.300 nan 0.000 0.500 132 L N 5.555 126.700 121.223 -0.130 0.000 2.276 132 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 132 L C -0.862 175.886 176.870 -0.204 0.000 1.024 132 L CA -0.420 54.214 54.840 -0.343 0.000 0.826 132 L CB 0.727 42.299 42.059 -0.812 0.000 1.211 132 L HN 0.577 nan 8.230 nan 0.000 0.422 133 I N 4.096 124.579 120.570 -0.146 0.000 2.328 133 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 133 I C -0.264 175.828 176.117 -0.041 0.000 1.012 133 I CA -0.467 60.800 61.300 -0.054 0.000 1.195 133 I CB 1.355 39.339 38.000 -0.026 0.000 1.350 133 I HN 0.543 nan 8.210 nan 0.000 0.464 134 C N 7.605 126.895 119.300 -0.015 0.000 2.347 134 C HA 0.629 5.089 4.460 -0.000 0.000 0.353 134 C C 0.265 175.270 174.990 0.026 0.000 1.273 134 C CA -0.505 58.519 59.018 0.010 0.000 1.861 134 C CB -0.382 27.380 27.740 0.036 0.000 2.420 134 C HN 0.581 nan 8.230 nan 0.000 0.542 135 L N 2.324 123.568 121.223 0.034 0.000 2.393 135 L HA 0.720 5.060 4.340 -0.000 0.000 0.260 135 L C 0.343 177.239 176.870 0.042 0.000 1.002 135 L CA -0.344 54.522 54.840 0.043 0.000 0.818 135 L CB 1.929 44.024 42.059 0.060 0.000 1.369 135 L HN 0.802 nan 8.230 nan 0.000 0.412 136 G N 1.166 109.991 108.800 0.040 0.000 2.603 136 G HA2 0.598 4.558 3.960 -0.000 0.000 0.324 136 G HA3 0.598 4.558 3.960 -0.000 0.000 0.324 136 G C -0.182 174.750 174.900 0.053 0.000 1.178 136 G CA -0.279 44.848 45.100 0.045 0.000 1.023 136 G HN 0.709 nan 8.290 nan 0.000 0.482 137 A N 1.472 124.329 122.820 0.061 0.000 2.511 137 A HA 0.639 4.959 4.320 -0.000 0.000 0.242 137 A C 1.478 179.094 177.584 0.054 0.000 1.069 137 A CA 1.063 53.136 52.037 0.061 0.000 0.763 137 A CB 0.351 19.393 19.000 0.070 0.000 1.001 137 A HN 2.179 nan 8.150 nan 0.000 0.498 138 G N 1.512 110.340 108.800 0.047 0.000 2.796 138 G HA2 0.086 4.046 3.960 -0.000 0.000 0.198 138 G HA3 0.086 4.046 3.960 -0.000 0.000 0.198 138 G C 0.893 175.814 174.900 0.035 0.000 1.062 138 G CA 0.247 45.371 45.100 0.039 0.000 0.752 138 G HN 1.796 nan 8.290 nan 0.000 0.487 139 G N 0.131 108.954 108.800 0.038 0.000 2.653 139 G HA2 0.536 4.496 3.960 -0.000 0.000 0.265 139 G HA3 0.536 4.496 3.960 -0.000 0.000 0.265 139 G C 1.272 176.192 174.900 0.035 0.000 1.237 139 G CA 0.537 45.658 45.100 0.035 0.000 0.946 139 G HN 1.193 nan 8.290 nan 0.000 0.522 140 G N -1.394 107.424 108.800 0.031 0.000 2.456 140 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 140 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 140 G C 1.726 176.655 174.900 0.048 0.000 1.215 140 G CA 1.221 46.334 45.100 0.023 0.000 0.805 140 G HN 0.478 nan 8.290 nan 0.000 0.537 141 V N 1.798 121.756 119.914 0.073 0.000 2.255 141 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 141 V C 3.140 179.317 176.094 0.139 0.000 1.051 141 V CA 2.256 64.638 62.300 0.137 0.000 1.018 141 V CB -1.201 30.714 31.823 0.154 0.000 0.641 141 V HN 0.450 nan 8.190 nan 0.000 0.445 142 G N -0.358 108.495 108.800 0.089 0.000 2.453 142 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 142 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 142 G C 1.692 176.665 174.900 0.121 0.000 1.201 142 G CA 1.537 46.690 45.100 0.088 0.000 0.784 142 G HN 0.468 nan 8.290 nan 0.000 0.545 143 T N 1.042 115.648 114.554 0.086 0.000 2.759 143 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 143 T C 2.426 177.168 174.700 0.070 0.000 1.042 143 T CA 1.454 63.596 62.100 0.070 0.000 1.140 143 T CB -0.510 68.388 68.868 0.050 0.000 0.864 143 T HN 0.368 nan 8.240 nan 0.000 0.455 144 G N 0.189 109.042 108.800 0.089 0.000 2.414 144 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 144 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 144 G C 1.394 176.348 174.900 0.090 0.000 1.188 144 G CA 0.374 45.518 45.100 0.074 0.000 0.783 144 G HN 0.512 nan 8.290 nan 0.000 0.537 145 W N 1.738 122.994 121.300 -0.073 0.000 2.304 145 W HA -0.191 4.469 4.660 0.000 0.000 0.315 145 W C 2.540 178.979 176.519 -0.135 0.000 1.233 145 W CA 1.658 58.925 57.345 -0.129 0.000 1.261 145 W CB -0.506 28.899 29.460 -0.090 0.000 1.150 145 W HN 0.278 nan 8.180 nan 0.000 0.494 146 G N 0.169 109.030 108.800 0.102 0.000 2.529 146 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 146 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 146 G C 1.638 176.463 174.900 -0.126 0.000 1.177 146 G CA 1.646 46.735 45.100 -0.018 0.000 0.773 146 G HN 0.313 nan 8.290 nan 0.000 0.573 147 S N 0.118 115.756 115.700 -0.104 0.000 2.368 147 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 147 S C 2.191 176.663 174.600 -0.215 0.000 1.029 147 S CA 1.127 59.249 58.200 -0.129 0.000 0.988 147 S CB -0.305 62.849 63.200 -0.077 0.000 0.838 147 S HN 0.288 nan 8.310 nan 0.000 0.462 148 L N 1.837 122.874 121.223 -0.310 0.000 2.079 148 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 148 L C 2.135 178.700 176.870 -0.509 0.000 1.081 148 L CA 1.542 56.090 54.840 -0.487 0.000 0.752 148 L CB -0.637 40.927 42.059 -0.825 0.000 0.896 148 L HN 0.117 nan 8.230 nan 0.000 0.433 149 V N -0.818 118.797 119.914 -0.497 0.000 2.295 149 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 149 V C 2.528 178.447 176.094 -0.292 0.000 1.049 149 V CA 1.538 63.614 62.300 -0.373 0.000 1.024 149 V CB -0.539 31.076 31.823 -0.346 0.000 0.648 149 V HN 0.359 nan 8.190 nan 0.000 0.447 150 L N -0.321 120.703 121.223 -0.333 0.000 2.013 150 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 150 L C 2.493 179.259 176.870 -0.173 0.000 1.073 150 L CA 2.030 56.629 54.840 -0.402 0.000 0.753 150 L CB -1.109 40.750 42.059 -0.333 0.000 0.890 150 L HN 0.410 nan 8.230 nan 0.000 0.432 151 Q N -1.343 118.375 119.800 -0.137 0.000 2.084 151 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 151 Q C 2.226 178.189 176.000 -0.062 0.000 0.978 151 Q CA 1.274 57.034 55.803 -0.072 0.000 0.844 151 Q CB -0.018 28.643 28.738 -0.128 0.000 0.898 151 Q HN 0.299 nan 8.270 nan 0.000 0.426 152 L N 0.899 122.036 121.223 -0.143 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.268 179.216 176.870 0.131 0.000 1.073 152 L CA 1.497 56.265 54.840 -0.120 0.000 0.745 152 L CB -0.748 41.107 42.059 -0.339 0.000 0.894 152 L HN 0.456 nan 8.230 nan 0.000 0.432 153 I N -2.546 118.136 120.570 0.187 0.000 2.830 153 I HA -0.195 3.975 4.170 -0.000 0.000 0.263 153 I C 2.513 178.785 176.117 0.259 0.000 1.230 153 I CA 1.085 62.541 61.300 0.260 0.000 1.480 153 I CB -0.609 37.455 38.000 0.106 0.000 1.095 153 I HN 0.288 nan 8.210 nan 0.000 0.455 154 R N 1.940 122.588 120.500 0.246 0.000 2.115 154 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 154 R C 1.389 177.784 176.300 0.158 0.000 1.100 154 R CA 1.419 57.664 56.100 0.242 0.000 0.980 154 R CB -0.111 30.332 30.300 0.238 0.000 0.875 154 R HN 0.474 nan 8.270 nan 0.000 0.445 155 E N 0.711 120.991 120.200 0.134 0.000 2.403 155 E HA 0.009 4.359 4.350 -0.000 0.000 0.188 155 E C -0.563 176.122 176.600 0.142 0.000 1.056 155 E CA -0.092 56.377 56.400 0.115 0.000 0.892 155 E CB 0.466 30.218 29.700 0.088 0.000 1.049 155 E HN 0.300 nan 8.360 nan 0.000 0.465 156 Q N -1.554 118.350 119.800 0.175 0.000 2.475 156 Q HA -0.271 4.069 4.340 -0.000 0.000 0.280 156 Q C 0.601 176.691 176.000 0.149 0.000 1.234 156 Q CA 0.384 56.291 55.803 0.172 0.000 0.873 156 Q CB -2.186 26.628 28.738 0.127 0.000 1.256 156 Q HN 0.441 nan 8.270 nan 0.000 0.475 157 F N 0.143 120.078 119.950 -0.025 0.000 2.171 157 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 157 F C 0.648 176.266 175.800 -0.303 0.000 1.090 157 F CA 1.120 58.990 58.000 -0.217 0.000 1.293 157 F CB 0.294 39.047 39.000 -0.412 0.000 1.013 157 F HN 0.104 nan 8.300 nan 0.000 0.486 158 F N 0.759 120.734 119.950 0.040 0.000 2.385 158 F HA 0.296 4.823 4.527 -0.000 0.000 0.336 158 F C -1.008 174.817 175.800 0.041 0.000 1.100 158 F CA -2.132 55.840 58.000 -0.047 0.000 1.116 158 F CB 0.008 38.955 39.000 -0.088 0.000 1.166 158 F HN -0.240 nan 8.300 nan 0.000 0.511 159 P HA -0.093 nan 4.420 nan 0.000 0.215 159 P C -0.255 177.185 177.300 0.232 0.000 1.153 159 P CA 1.114 64.347 63.100 0.221 0.000 0.853 159 P CB 0.057 31.896 31.700 0.231 0.000 0.788 160 C N -6.119 113.382 119.300 0.335 0.000 3.259 160 C HA 0.728 5.188 4.460 -0.000 0.000 0.328 160 C C -2.751 172.363 174.990 0.207 0.000 1.425 160 C CA -2.933 56.207 59.018 0.203 0.000 1.465 160 C CB 0.742 28.541 27.740 0.097 0.000 1.890 160 C HN -0.077 nan 8.230 nan 0.000 0.450 161 P HA 0.345 nan 4.420 nan 0.000 0.270 161 P C -0.975 176.340 177.300 0.025 0.000 1.223 161 P CA -0.035 63.085 63.100 0.034 0.000 0.785 161 P CB 0.328 32.027 31.700 -0.002 0.000 0.923 162 V N 1.219 121.080 119.914 -0.087 0.000 2.444 162 V HA 0.362 4.482 4.120 -0.000 0.000 0.294 162 V C 0.105 176.114 176.094 -0.142 0.000 1.022 162 V CA -0.356 61.842 62.300 -0.169 0.000 0.850 162 V CB 1.510 33.080 31.823 -0.422 0.000 0.992 162 V HN 0.529 nan 8.190 nan 0.000 0.426 163 S N 6.186 121.823 115.700 -0.104 0.000 2.489 163 S HA 0.735 5.205 4.470 -0.000 0.000 0.291 163 S C -0.529 173.979 174.600 -0.153 0.000 1.151 163 S CA -0.604 57.530 58.200 -0.109 0.000 1.082 163 S CB 0.728 63.890 63.200 -0.063 0.000 1.019 163 S HN 0.652 nan 8.310 nan 0.000 0.492 164 M N 4.804 124.323 119.600 -0.135 0.000 2.227 164 M HA 0.412 4.892 4.480 -0.000 0.000 0.335 164 M C -0.928 175.339 176.300 -0.055 0.000 1.053 164 M CA -0.453 54.782 55.300 -0.109 0.000 0.973 164 M CB 1.732 34.264 32.600 -0.113 0.000 1.623 164 M HN 0.488 nan 8.290 nan 0.000 0.434 165 L N 5.927 127.125 121.223 -0.042 0.000 2.272 165 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 165 L C -1.227 175.672 176.870 0.048 0.000 1.045 165 L CA -0.308 54.545 54.840 0.022 0.000 0.842 165 L CB 0.257 42.323 42.059 0.012 0.000 1.224 165 L HN 0.718 nan 8.230 nan 0.000 0.430 166 I N 3.041 123.659 120.570 0.080 0.000 2.493 166 I HA 0.304 4.474 4.170 -0.000 0.000 0.298 166 I C 0.049 176.223 176.117 0.095 0.000 0.998 166 I CA -0.387 60.962 61.300 0.083 0.000 1.137 166 I CB 2.217 40.274 38.000 0.094 0.000 1.310 166 I HN 0.463 nan 8.210 nan 0.000 0.445 167 S N 6.841 122.589 115.700 0.080 0.000 2.454 167 S HA 0.642 5.112 4.470 -0.000 0.000 0.306 167 S C -0.795 173.854 174.600 0.082 0.000 1.100 167 S CA -0.719 57.528 58.200 0.080 0.000 1.087 167 S CB 0.839 64.083 63.200 0.073 0.000 1.019 167 S HN 0.476 nan 8.310 nan 0.000 0.480 168 L N 5.662 126.931 121.223 0.078 0.000 2.312 168 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 168 L C -1.936 174.971 176.870 0.062 0.000 1.070 168 L CA -2.299 52.580 54.840 0.064 0.000 0.805 168 L CB 1.344 43.431 42.059 0.046 0.000 1.174 168 L HN 0.549 nan 8.230 nan 0.000 0.434 169 P HA 0.064 nan 4.420 nan 0.000 0.274 169 P C 0.146 177.471 177.300 0.041 0.000 1.231 169 P CA -0.298 62.838 63.100 0.060 0.000 0.790 169 P CB 1.595 33.322 31.700 0.044 0.000 0.951 170 S N 1.302 117.035 115.700 0.055 0.000 2.325 170 S HA 0.140 4.610 4.470 -0.000 0.000 0.213 170 S C 0.949 175.545 174.600 -0.006 0.000 1.031 170 S CA 1.321 59.530 58.200 0.015 0.000 0.984 170 S CB -0.864 62.355 63.200 0.031 0.000 0.939 170 S HN 0.805 nan 8.310 nan 0.000 0.438 171 G N 1.198 110.002 108.800 0.006 0.000 3.748 171 G HA2 0.366 4.326 3.960 -0.000 0.000 0.292 171 G HA3 0.366 4.326 3.960 -0.000 0.000 0.292 171 G C -1.849 173.052 174.900 0.001 0.000 3.340 171 G CA -0.406 44.691 45.100 -0.006 0.000 0.603 171 G HN 0.341 nan 8.290 nan 0.000 0.290 172 D N 3.436 123.838 120.400 0.002 0.000 2.613 172 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 172 D C -1.917 174.382 176.300 -0.001 0.000 1.365 172 D CA -1.386 52.617 54.000 0.004 0.000 0.976 172 D CB 3.402 44.211 40.800 0.015 0.000 1.415 172 D HN 0.115 nan 8.370 nan 0.000 0.589 173 P HA -0.136 nan 4.420 nan 0.000 0.217 173 P C 0.904 178.198 177.300 -0.009 0.000 1.148 173 P CA 0.826 63.919 63.100 -0.012 0.000 0.828 173 P CB 0.676 32.368 31.700 -0.013 0.000 0.783 174 D N 0.024 120.422 120.400 -0.003 0.000 2.097 174 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 174 D C 2.047 178.349 176.300 0.004 0.000 0.984 174 D CA 1.052 55.052 54.000 0.000 0.000 0.826 174 D CB -0.144 40.658 40.800 0.003 0.000 0.973 174 D HN 0.313 nan 8.370 nan 0.000 0.460 175 E N 0.432 120.637 120.200 0.009 0.000 2.028 175 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 175 E C 2.454 179.061 176.600 0.011 0.000 0.988 175 E CA 0.328 56.738 56.400 0.015 0.000 0.799 175 E CB 0.022 29.736 29.700 0.023 0.000 0.755 175 E HN 0.262 nan 8.360 nan 0.000 0.447 176 I N 2.047 122.617 120.570 -0.001 0.000 2.113 176 I HA -0.378 3.792 4.170 -0.000 0.000 0.242 176 I C 2.597 178.703 176.117 -0.018 0.000 1.064 176 I CA 1.268 62.559 61.300 -0.015 0.000 1.320 176 I CB -0.551 37.429 38.000 -0.033 0.000 1.028 176 I HN 0.251 nan 8.210 nan 0.000 0.406 177 N N 1.315 120.005 118.700 -0.016 0.000 2.106 177 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 177 N C 1.521 177.036 175.510 0.008 0.000 1.029 177 N CA 1.686 54.728 53.050 -0.013 0.000 0.848 177 N CB -0.322 38.158 38.487 -0.012 0.000 1.007 177 N HN 0.282 nan 8.380 nan 0.000 0.423 178 N N 1.339 120.047 118.700 0.013 0.000 2.060 178 N HA -0.160 4.580 4.740 -0.000 0.000 0.195 178 N C 1.719 177.252 175.510 0.038 0.000 1.028 178 N CA 1.706 54.770 53.050 0.023 0.000 0.861 178 N CB -0.852 37.649 38.487 0.023 0.000 1.029 178 N HN 0.419 nan 8.380 nan 0.000 0.428 179 A N 0.411 123.253 122.820 0.038 0.000 1.940 179 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 179 A C 2.154 179.789 177.584 0.086 0.000 1.176 179 A CA 1.056 53.128 52.037 0.058 0.000 0.631 179 A CB -0.569 18.459 19.000 0.046 0.000 0.814 179 A HN 0.157 nan 8.150 nan 0.000 0.446 180 L N -0.097 121.162 121.223 0.059 0.000 2.056 180 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 180 L C 2.805 179.772 176.870 0.161 0.000 1.078 180 L CA 1.986 56.882 54.840 0.093 0.000 0.749 180 L CB -0.782 41.254 42.059 -0.038 0.000 0.901 180 L HN 0.437 nan 8.230 nan 0.000 0.433 181 V N -3.034 116.938 119.914 0.096 0.000 2.515 181 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 181 V C 2.209 178.357 176.094 0.089 0.000 1.058 181 V CA 1.392 63.745 62.300 0.088 0.000 1.064 181 V CB -0.673 31.180 31.823 0.051 0.000 0.675 181 V HN 0.387 nan 8.190 nan 0.000 0.461 182 L N -0.603 120.670 121.223 0.084 0.000 2.005 182 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 182 L C 2.652 179.581 176.870 0.098 0.000 1.072 182 L CA 2.023 56.905 54.840 0.070 0.000 0.744 182 L CB -0.257 41.838 42.059 0.061 0.000 0.895 182 L HN 0.312 nan 8.230 nan 0.000 0.433 183 L N -0.512 120.803 121.223 0.154 0.000 2.127 183 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 183 L C 2.841 179.784 176.870 0.122 0.000 1.089 183 L CA 1.456 56.409 54.840 0.189 0.000 0.757 183 L CB -0.388 41.842 42.059 0.284 0.000 0.899 183 L HN 0.404 nan 8.230 nan 0.000 0.434 184 S N -0.329 115.459 115.700 0.146 0.000 2.357 184 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 184 S C 1.783 176.425 174.600 0.070 0.000 1.031 184 S CA 1.164 59.414 58.200 0.084 0.000 0.982 184 S CB -0.131 63.158 63.200 0.149 0.000 0.853 184 S HN 0.436 nan 8.310 nan 0.000 0.458 185 E N 0.314 120.559 120.200 0.076 0.000 2.160 185 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 185 E C 1.943 178.593 176.600 0.083 0.000 0.991 185 E CA 1.379 57.821 56.400 0.069 0.000 0.810 185 E CB -0.212 29.511 29.700 0.040 0.000 0.742 185 E HN 0.623 nan 8.360 nan 0.000 0.466 186 I N 0.517 121.128 120.570 0.068 0.000 2.277 186 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 186 I C 2.182 178.364 176.117 0.107 0.000 1.094 186 I CA 0.969 62.301 61.300 0.053 0.000 1.393 186 I CB -0.123 37.894 38.000 0.028 0.000 1.078 186 I HN 0.025 nan 8.210 nan 0.000 0.417 187 D N 0.845 121.318 120.400 0.122 0.000 2.123 187 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 187 D C 2.139 178.494 176.300 0.091 0.000 0.992 187 D CA 1.317 55.387 54.000 0.116 0.000 0.833 187 D CB 0.161 40.969 40.800 0.014 0.000 0.954 187 D HN 0.118 nan 8.370 nan 0.000 0.455 188 E N -0.454 119.798 120.200 0.087 0.000 2.051 188 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 188 E C 2.015 178.673 176.600 0.097 0.000 0.991 188 E CA 0.485 56.932 56.400 0.079 0.000 0.799 188 E CB -0.638 29.106 29.700 0.074 0.000 0.748 188 E HN 0.420 nan 8.360 nan 0.000 0.449 189 F N 0.924 120.870 119.950 -0.007 0.000 2.126 189 F HA -0.211 4.316 4.527 0.000 0.000 0.299 189 F C 2.430 178.220 175.800 -0.017 0.000 1.096 189 F CA 1.472 59.464 58.000 -0.014 0.000 1.255 189 F CB -0.102 38.877 39.000 -0.035 0.000 0.997 189 F HN -0.022 nan 8.300 nan 0.000 0.479 190 M N -0.474 119.250 119.600 0.207 0.000 2.213 190 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 190 M C 2.157 178.472 176.300 0.025 0.000 1.062 190 M CA 1.617 56.978 55.300 0.101 0.000 1.105 190 M CB -0.250 32.386 32.600 0.059 0.000 1.385 190 M HN 0.034 nan 8.290 nan 0.000 0.417 191 R N -0.435 120.078 120.500 0.022 0.000 2.093 191 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 191 R C 2.109 178.392 176.300 -0.027 0.000 1.101 191 R CA 1.005 57.110 56.100 0.008 0.000 0.979 191 R CB -0.234 30.077 30.300 0.018 0.000 0.877 191 R HN 0.412 nan 8.270 nan 0.000 0.441 192 E N 0.946 121.098 120.200 -0.079 0.000 2.110 192 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 192 E C 1.970 178.500 176.600 -0.117 0.000 0.988 192 E CA 1.112 57.438 56.400 -0.122 0.000 0.804 192 E CB 0.157 29.734 29.700 -0.205 0.000 0.745 192 E HN 0.305 nan 8.360 nan 0.000 0.458 193 Q N 0.157 119.856 119.800 -0.169 0.000 2.167 193 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 193 Q C 1.483 177.536 176.000 0.089 0.000 0.970 193 Q CA 1.462 57.236 55.803 -0.048 0.000 0.855 193 Q CB 0.164 28.825 28.738 -0.128 0.000 0.911 193 Q HN 0.231 nan 8.270 nan 0.000 0.438 194 D N -0.009 120.414 120.400 0.038 0.000 2.178 194 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 194 D C 1.869 178.202 176.300 0.056 0.000 0.974 194 D CA 1.255 55.289 54.000 0.057 0.000 0.841 194 D CB -0.071 40.752 40.800 0.039 0.000 0.953 194 D HN 0.447 nan 8.370 nan 0.000 0.478 195 R N 0.304 120.822 120.500 0.030 0.000 2.200 195 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 195 R C 1.949 178.243 176.300 -0.010 0.000 1.033 195 R CA 0.485 56.590 56.100 0.008 0.000 1.000 195 R CB -0.323 29.971 30.300 -0.009 0.000 0.906 195 R HN 0.156 nan 8.270 nan 0.000 0.462 196 L N -0.192 121.037 121.223 0.010 0.000 2.477 196 L HA 0.329 4.669 4.340 -0.000 0.000 0.220 196 L C -0.133 176.562 176.870 -0.292 0.000 1.106 196 L CA 0.111 54.883 54.840 -0.114 0.000 0.851 196 L CB 0.225 42.228 42.059 -0.093 0.000 0.994 196 L HN 0.022 nan 8.230 nan 0.000 0.462 197 F N -0.744 119.187 119.950 -0.032 0.000 2.576 197 F HA 0.561 5.088 4.527 0.000 0.000 0.313 197 F C 0.913 176.708 175.800 -0.008 0.000 1.078 197 F CA -0.999 56.992 58.000 -0.016 0.000 0.921 197 F CB 1.249 40.242 39.000 -0.012 0.000 1.232 197 F HN -0.245 nan 8.300 nan 0.000 0.459 198 G N 1.041 109.941 108.800 0.167 0.000 2.667 198 G HA2 0.057 4.017 3.960 -0.000 0.000 0.250 198 G HA3 0.057 4.017 3.960 -0.000 0.000 0.250 198 G C 0.583 175.545 174.900 0.104 0.000 1.212 198 G CA -0.516 44.644 45.100 0.099 0.000 0.874 198 G HN 0.669 nan 8.290 nan 0.000 0.561 199 N N -0.252 118.489 118.700 0.069 0.000 2.443 199 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 199 N C 2.102 177.643 175.510 0.052 0.000 1.037 199 N CA 1.090 54.175 53.050 0.059 0.000 0.896 199 N CB 0.210 38.726 38.487 0.048 0.000 0.959 199 N HN 0.324 nan 8.380 nan 0.000 0.442 200 S N -0.103 115.629 115.700 0.053 0.000 2.492 200 S HA 0.074 4.544 4.470 -0.000 0.000 0.218 200 S C 0.163 174.794 174.600 0.052 0.000 1.016 200 S CA -0.266 57.960 58.200 0.043 0.000 0.916 200 S CB 0.388 63.608 63.200 0.034 0.000 0.791 200 S HN 0.232 nan 8.310 nan 0.000 0.513 201 D N 1.566 122.019 120.400 0.088 0.000 2.382 201 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 201 D C 0.044 176.385 176.300 0.067 0.000 1.146 201 D CA 0.073 54.147 54.000 0.123 0.000 0.897 201 D CB 0.470 41.433 40.800 0.272 0.000 1.197 201 D HN 0.155 nan 8.370 nan 0.000 0.432 202 I N 1.781 122.381 120.570 0.050 0.000 2.533 202 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 202 I C 0.718 176.756 176.117 -0.132 0.000 1.109 202 I CA 0.119 61.408 61.300 -0.017 0.000 1.412 202 I CB 0.345 38.347 38.000 0.002 0.000 1.396 202 I HN -0.058 nan 8.210 nan 0.000 0.543 203 K N 8.501 128.786 120.400 -0.192 0.000 2.143 203 K HA 0.311 4.631 4.320 -0.000 0.000 0.272 203 K C -1.774 174.661 176.600 -0.275 0.000 1.001 203 K CA -1.589 54.470 56.287 -0.379 0.000 0.915 203 K CB 0.828 33.179 32.500 -0.247 0.000 1.047 203 K HN 0.146 nan 8.250 nan 0.000 0.458 204 P HA -0.085 nan 4.420 nan 0.000 0.219 204 P C -0.307 176.959 177.300 -0.057 0.000 1.150 204 P CA 0.758 63.791 63.100 -0.111 0.000 0.814 204 P CB 0.405 32.086 31.700 -0.032 0.000 0.787 205 L N -0.215 120.991 121.223 -0.028 0.000 2.287 205 L HA 0.399 4.739 4.340 -0.000 0.000 0.280 205 L C 1.179 178.000 176.870 -0.081 0.000 1.055 205 L CA -0.567 54.233 54.840 -0.066 0.000 0.863 205 L CB 0.835 42.886 42.059 -0.013 0.000 1.245 205 L HN -0.033 nan 8.230 nan 0.000 0.432 206 A N 4.730 127.501 122.820 -0.081 0.000 1.902 206 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 206 A C 0.512 178.063 177.584 -0.054 0.000 1.181 206 A CA 1.811 53.816 52.037 -0.054 0.000 0.623 206 A CB -0.353 18.638 19.000 -0.015 0.000 0.818 206 A HN 0.941 nan 8.150 nan 0.000 0.443 207 N N -4.802 113.849 118.700 -0.081 0.000 4.046 207 N HA 0.388 5.128 4.740 -0.000 0.000 0.217 207 N C -1.617 173.807 175.510 -0.143 0.000 1.317 207 N CA -0.411 52.579 53.050 -0.100 0.000 0.871 207 N CB 1.034 39.502 38.487 -0.032 0.000 1.461 207 N HN 0.030 nan 8.380 nan 0.000 0.489 208 V N 0.658 120.452 119.914 -0.200 0.000 2.531 208 V HA 0.551 4.671 4.120 -0.000 0.000 0.301 208 V C -0.599 175.518 176.094 0.040 0.000 1.034 208 V CA -0.545 61.662 62.300 -0.155 0.000 0.865 208 V CB 1.290 32.913 31.823 -0.335 0.000 0.995 208 V HN 0.670 nan 8.190 nan 0.000 0.424 209 I N 5.869 126.507 120.570 0.113 0.000 2.355 209 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 209 I C -0.184 176.104 176.117 0.285 0.000 0.999 209 I CA -0.864 60.574 61.300 0.231 0.000 1.163 209 I CB 1.805 39.936 38.000 0.219 0.000 1.316 209 I HN 0.491 nan 8.210 nan 0.000 0.454 210 V N 2.705 122.842 119.914 0.372 0.000 2.630 210 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 210 V C -0.559 175.685 176.094 0.249 0.000 1.046 210 V CA -0.573 61.898 62.300 0.285 0.000 0.934 210 V CB 1.633 33.609 31.823 0.255 0.000 1.003 210 V HN 0.770 nan 8.190 nan 0.000 0.451 211 N N 1.807 120.581 118.700 0.123 0.000 2.272 211 N HA 0.570 5.310 4.740 -0.000 0.000 0.305 211 N C -1.617 173.925 175.510 0.053 0.000 1.103 211 N CA -0.672 52.405 53.050 0.044 0.000 0.791 211 N CB 1.998 40.456 38.487 -0.050 0.000 1.356 211 N HN 0.933 nan 8.380 nan 0.000 0.486 212 D N 0.127 120.547 120.400 0.033 0.000 2.303 212 D HA 0.283 4.923 4.640 -0.000 0.000 0.236 212 D C 0.189 176.500 176.300 0.018 0.000 1.068 212 D CA -0.473 53.537 54.000 0.017 0.000 0.830 212 D CB 0.743 41.532 40.800 -0.018 0.000 1.109 212 D HN 0.321 nan 8.370 nan 0.000 0.496 213 N N 1.910 120.636 118.700 0.044 0.000 2.289 213 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 213 N C 1.192 176.614 175.510 -0.146 0.000 1.016 213 N CA 0.973 54.051 53.050 0.047 0.000 0.872 213 N CB 0.068 38.656 38.487 0.169 0.000 0.973 213 N HN 0.482 nan 8.380 nan 0.000 0.433 214 T N 0.363 114.847 114.554 -0.117 0.000 2.732 214 T HA -0.143 4.207 4.350 -0.000 0.000 0.261 214 T C 1.890 176.487 174.700 -0.171 0.000 1.040 214 T CA 1.126 63.127 62.100 -0.164 0.000 1.145 214 T CB -0.231 68.572 68.868 -0.109 0.000 0.866 214 T HN 0.179 nan 8.240 nan 0.000 0.427 215 Q N 0.741 120.469 119.800 -0.120 0.000 2.170 215 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 215 Q C 2.051 177.951 176.000 -0.166 0.000 0.976 215 Q CA 1.537 57.267 55.803 -0.121 0.000 0.858 215 Q CB -0.420 28.270 28.738 -0.079 0.000 0.907 215 Q HN 0.510 nan 8.270 nan 0.000 0.433 216 M N -0.810 118.709 119.600 -0.135 0.000 2.236 216 M HA -0.117 4.363 4.480 -0.000 0.000 0.266 216 M C 2.108 178.326 176.300 -0.136 0.000 1.070 216 M CA 1.322 56.569 55.300 -0.088 0.000 1.137 216 M CB -0.053 32.643 32.600 0.160 0.000 1.378 216 M HN 0.272 nan 8.290 nan 0.000 0.426 217 Q N -0.180 119.422 119.800 -0.330 0.000 2.046 217 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 217 Q C 2.095 177.940 176.000 -0.258 0.000 0.975 217 Q CA 1.356 56.883 55.803 -0.460 0.000 0.836 217 Q CB -0.160 28.111 28.738 -0.779 0.000 0.896 217 Q HN 0.394 nan 8.270 nan 0.000 0.428 218 R N 0.521 120.885 120.500 -0.226 0.000 2.112 218 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 218 R C 2.198 178.415 176.300 -0.137 0.000 1.137 218 R CA 1.708 57.712 56.100 -0.160 0.000 0.944 218 R CB -0.319 29.897 30.300 -0.141 0.000 0.857 218 R HN 0.268 nan 8.270 nan 0.000 0.435 219 I N 0.087 120.548 120.570 -0.181 0.000 2.179 219 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 219 I C 2.195 178.256 176.117 -0.094 0.000 1.088 219 I CA 1.361 62.541 61.300 -0.200 0.000 1.357 219 I CB -0.222 37.503 38.000 -0.458 0.000 1.051 219 I HN 0.226 nan 8.210 nan 0.000 0.409 220 I N 0.965 121.514 120.570 -0.035 0.000 2.286 220 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 220 I C 2.448 178.601 176.117 0.061 0.000 1.115 220 I CA 1.548 62.904 61.300 0.092 0.000 1.392 220 I CB -0.402 37.715 38.000 0.195 0.000 1.065 220 I HN 0.361 nan 8.210 nan 0.000 0.418 221 E N 0.281 120.485 120.200 0.007 0.000 2.482 221 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 221 E C 1.746 178.348 176.600 0.003 0.000 1.047 221 E CA 0.718 57.122 56.400 0.006 0.000 0.869 221 E CB -0.079 29.606 29.700 -0.025 0.000 0.836 221 E HN 0.277 nan 8.360 nan 0.000 0.520 222 S N -0.183 115.514 115.700 -0.005 0.000 2.489 222 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 222 S C 0.616 175.229 174.600 0.022 0.000 0.995 222 S CA 0.447 58.647 58.200 -0.001 0.000 0.934 222 S CB 0.102 63.293 63.200 -0.016 0.000 0.771 222 S HN 0.286 nan 8.310 nan 0.000 0.522 234 V N 3.156 123.196 119.914 0.209 0.000 3.178 234 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 234 V C -1.727 174.426 176.094 0.099 0.000 1.262 234 V CA -0.726 61.649 62.300 0.126 0.000 1.030 234 V CB 2.466 34.359 31.823 0.116 0.000 1.074 234 V HN 0.814 nan 8.190 nan 0.000 0.438 235 N N 4.245 122.982 118.700 0.062 0.000 2.448 235 N HA 0.215 4.955 4.740 -0.000 0.000 0.279 235 N C 0.731 176.254 175.510 0.021 0.000 1.025 235 N CA -0.500 52.558 53.050 0.014 0.000 0.898 235 N CB 1.235 39.681 38.487 -0.069 0.000 1.303 235 N HN 0.964 nan 8.380 nan 0.000 0.495 236 W N 5.307 126.619 121.300 0.019 0.000 2.388 236 W HA -0.050 4.610 4.660 0.000 0.000 0.294 236 W C 0.530 177.068 176.519 0.032 0.000 1.212 236 W CA 0.527 57.893 57.345 0.035 0.000 1.271 236 W CB -0.312 29.171 29.460 0.037 0.000 1.126 236 W HN 0.460 nan 8.180 nan 0.000 0.535 237 K N 1.005 120.869 120.400 -0.893 0.000 2.057 237 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 237 K C 2.104 178.515 176.600 -0.314 0.000 1.049 237 K CA 2.184 57.968 56.287 -0.838 0.000 0.931 237 K CB -0.450 31.481 32.500 -0.947 0.000 0.714 237 K HN 0.152 nan 8.250 nan 0.000 0.440 238 E N 0.627 120.684 120.200 -0.239 0.000 2.118 238 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 238 E C 1.824 178.380 176.600 -0.073 0.000 0.992 238 E CA 1.080 57.398 56.400 -0.136 0.000 0.804 238 E CB 0.205 29.840 29.700 -0.108 0.000 0.741 238 E HN 0.038 nan 8.360 nan 0.000 0.458 239 V N 0.700 120.608 119.914 -0.010 0.000 2.346 239 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 239 V C 2.358 178.457 176.094 0.009 0.000 1.037 239 V CA 1.529 63.852 62.300 0.037 0.000 1.029 239 V CB -0.557 31.344 31.823 0.130 0.000 0.663 239 V HN 0.440 nan 8.190 nan 0.000 0.454 240 A N 0.660 123.545 122.820 0.107 0.000 1.917 240 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 240 A C 2.048 179.569 177.584 -0.105 0.000 1.182 240 A CA 2.320 54.415 52.037 0.097 0.000 0.633 240 A CB -0.746 18.452 19.000 0.331 0.000 0.819 240 A HN 0.598 nan 8.150 nan 0.000 0.448 241 N N 0.547 119.191 118.700 -0.093 0.000 2.058 241 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 241 N C 1.268 176.687 175.510 -0.151 0.000 1.037 241 N CA 1.594 54.568 53.050 -0.126 0.000 0.848 241 N CB -0.633 37.777 38.487 -0.129 0.000 1.021 241 N HN 0.433 nan 8.380 nan 0.000 0.422 242 D N 0.804 121.124 120.400 -0.134 0.000 2.133 242 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 242 D C 1.549 177.773 176.300 -0.128 0.000 0.997 242 D CA 0.807 54.743 54.000 -0.107 0.000 0.840 242 D CB -0.369 40.391 40.800 -0.067 0.000 0.947 242 D HN 0.350 nan 8.370 nan 0.000 0.452 243 N N 0.184 118.720 118.700 -0.274 0.000 2.080 243 N HA -0.118 4.622 4.740 -0.000 0.000 0.189 243 N C 2.173 177.551 175.510 -0.220 0.000 1.036 243 N CA 1.496 54.298 53.050 -0.413 0.000 0.846 243 N CB -0.054 37.688 38.487 -1.243 0.000 1.015 243 N HN 0.200 nan 8.380 nan 0.000 0.423 244 V N 0.218 119.988 119.914 -0.241 0.000 2.358 244 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 244 V C 2.301 178.480 176.094 0.142 0.000 1.047 244 V CA 1.352 63.636 62.300 -0.026 0.000 1.035 244 V CB -0.751 30.931 31.823 -0.234 0.000 0.658 244 V HN -0.024 nan 8.190 nan 0.000 0.452 245 V N 2.225 122.122 119.914 -0.027 0.000 2.295 245 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 245 V C 3.144 179.273 176.094 0.060 0.000 1.049 245 V CA 2.606 64.823 62.300 -0.137 0.000 1.024 245 V CB -1.089 30.453 31.823 -0.468 0.000 0.648 245 V HN 0.849 nan 8.190 nan 0.000 0.447 246 S N -0.590 115.180 115.700 0.117 0.000 2.399 246 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 246 S C 1.921 176.662 174.600 0.236 0.000 1.022 246 S CA 2.009 60.337 58.200 0.212 0.000 0.983 246 S CB -0.843 62.467 63.200 0.184 0.000 0.803 246 S HN 0.573 nan 8.310 nan 0.000 0.480 247 T N 3.070 117.772 114.554 0.248 0.000 2.674 247 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 247 T C 1.742 176.624 174.700 0.303 0.000 1.039 247 T CA 1.603 63.889 62.100 0.310 0.000 1.150 247 T CB -0.597 68.491 68.868 0.367 0.000 0.864 247 T HN 0.330 nan 8.240 nan 0.000 0.427 248 L N 0.121 121.548 121.223 0.339 0.000 2.042 248 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 248 L C 2.595 179.793 176.870 0.548 0.000 1.076 248 L CA 1.597 56.687 54.840 0.416 0.000 0.749 248 L CB -0.614 41.676 42.059 0.385 0.000 0.893 248 L HN 0.321 nan 8.230 nan 0.000 0.432 249 H N 0.351 119.634 119.070 0.354 0.000 2.353 249 H HA -0.172 4.384 4.556 0.000 0.000 0.300 249 H C 2.150 177.556 175.328 0.131 0.000 1.090 249 H CA 1.929 58.136 56.048 0.265 0.000 1.327 249 H CB 0.067 29.744 29.762 -0.141 0.000 1.383 249 H HN 0.310 nan 8.280 nan 0.000 0.508 250 E N -0.071 120.163 120.200 0.057 0.000 2.058 250 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 250 E C 2.337 178.846 176.600 -0.152 0.000 0.997 250 E CA 1.641 57.995 56.400 -0.076 0.000 0.801 250 E CB -0.236 29.510 29.700 0.077 0.000 0.746 250 E HN 0.762 nan 8.360 nan 0.000 0.450 251 I N -0.707 119.827 120.570 -0.060 0.000 2.916 251 I HA -0.098 4.072 4.170 -0.000 0.000 0.267 251 I C 1.826 177.943 176.117 0.001 0.000 1.263 251 I CA 0.971 62.258 61.300 -0.021 0.000 1.471 251 I CB -0.061 37.951 38.000 0.020 0.000 1.089 251 I HN -0.029 nan 8.210 nan 0.000 0.468 252 N N 1.467 120.156 118.700 -0.019 0.000 2.368 252 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 252 N C 1.706 177.116 175.510 -0.166 0.000 1.021 252 N CA 0.930 53.913 53.050 -0.110 0.000 0.875 252 N CB 0.057 38.492 38.487 -0.086 0.000 1.020 252 N HN 0.200 nan 8.380 nan 0.000 0.433 253 I N 1.313 121.748 120.570 -0.224 0.000 2.179 253 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 253 I C 2.140 178.102 176.117 -0.258 0.000 1.088 253 I CA 0.907 62.051 61.300 -0.260 0.000 1.357 253 I CB -0.946 36.848 38.000 -0.342 0.000 1.051 253 I HN 0.152 nan 8.210 nan 0.000 0.409 254 I N 0.880 121.280 120.570 -0.283 0.000 2.179 254 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 254 I C -0.445 175.433 176.117 -0.399 0.000 1.088 254 I CA 1.527 62.627 61.300 -0.333 0.000 1.357 254 I CB -1.537 36.183 38.000 -0.466 0.000 1.051 254 I HN 0.143 nan 8.210 nan 0.000 0.409 255 P HA -0.163 nan 4.420 nan 0.000 0.222 255 P C 1.410 178.568 177.300 -0.237 0.000 1.147 255 P CA 1.188 64.082 63.100 -0.344 0.000 0.790 255 P CB 0.015 31.579 31.700 -0.226 0.000 0.780 256 E N -0.574 119.492 120.200 -0.223 0.000 2.250 256 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 256 E C 0.785 177.256 176.600 -0.214 0.000 0.986 256 E CA 0.751 57.034 56.400 -0.195 0.000 0.849 256 E CB -0.164 29.430 29.700 -0.177 0.000 0.797 256 E HN 0.338 nan 8.360 nan 0.000 0.482 257 N N -1.406 117.125 118.700 -0.281 0.000 2.184 257 N HA 0.087 4.827 4.740 -0.000 0.000 0.206 257 N C -0.909 174.276 175.510 -0.541 0.000 1.151 257 N CA -0.053 52.755 53.050 -0.404 0.000 0.878 257 N CB 0.920 39.109 38.487 -0.496 0.000 1.014 257 N HN -0.028 nan 8.380 nan 0.000 0.512 258 Y N -0.076 120.119 120.300 -0.174 0.000 2.301 258 Y HA 0.404 4.954 4.550 -0.000 0.000 0.325 258 Y C 0.292 176.086 175.900 -0.176 0.000 1.103 258 Y CA -1.293 56.713 58.100 -0.157 0.000 1.182 258 Y CB 1.548 39.892 38.460 -0.194 0.000 1.139 258 Y HN -0.114 nan 8.280 nan 0.000 0.443 259 G N 0.823 109.644 108.800 0.035 0.000 2.522 259 G HA2 0.482 4.442 3.960 -0.000 0.000 0.304 259 G HA3 0.482 4.442 3.960 -0.000 0.000 0.304 259 G C -0.601 174.290 174.900 -0.014 0.000 1.210 259 G CA -0.445 44.641 45.100 -0.024 0.000 0.960 259 G HN 0.448 nan 8.290 nan 0.000 0.497 260 S N -1.943 113.741 115.700 -0.028 0.000 2.758 260 S HA 0.396 4.866 4.470 -0.000 0.000 0.292 260 S C 0.855 175.453 174.600 -0.003 0.000 1.131 260 S CA 0.108 58.298 58.200 -0.017 0.000 0.997 260 S CB 1.484 64.674 63.200 -0.017 0.000 1.111 260 S HN 0.690 nan 8.310 nan 0.000 0.552 261 D N 0.193 120.595 120.400 0.005 0.000 2.388 261 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 261 D C 0.934 177.241 176.300 0.010 0.000 1.035 261 D CA 0.323 54.328 54.000 0.008 0.000 0.875 261 D CB -0.130 40.678 40.800 0.014 0.000 0.984 261 D HN 0.315 nan 8.370 nan 0.000 0.508 262 N N -0.222 118.488 118.700 0.016 0.000 1.746 262 N HA 0.145 4.885 4.740 -0.000 0.000 0.227 262 N C -0.740 174.785 175.510 0.026 0.000 1.154 262 N CA -0.061 53.004 53.050 0.025 0.000 1.033 262 N CB 0.208 38.718 38.487 0.039 0.000 1.387 262 N HN -0.137 nan 8.380 nan 0.000 0.443 263 V N 0.765 120.706 119.914 0.044 0.000 2.498 263 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 263 V C -0.212 175.899 176.094 0.029 0.000 1.048 263 V CA -0.035 62.294 62.300 0.047 0.000 0.967 263 V CB 1.031 32.911 31.823 0.094 0.000 0.988 263 V HN 0.415 nan 8.190 nan 0.000 0.473 264 T N 5.481 120.034 114.554 -0.002 0.000 2.753 264 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 264 T C -0.725 173.943 174.700 -0.052 0.000 0.981 264 T CA -0.009 62.071 62.100 -0.034 0.000 0.956 264 T CB -0.065 68.769 68.868 -0.057 0.000 0.936 264 T HN 0.524 nan 8.240 nan 0.000 0.463 265 Y N 5.348 125.551 120.300 -0.161 0.000 2.477 265 Y HA 0.355 4.905 4.550 -0.000 0.000 0.349 265 Y C 0.244 175.989 175.900 -0.258 0.000 0.977 265 Y CA -0.788 57.194 58.100 -0.197 0.000 1.214 265 Y CB 0.196 38.525 38.460 -0.217 0.000 1.124 265 Y HN 0.670 nan 8.280 nan 0.000 0.521 266 D N 5.189 125.408 120.400 -0.302 0.000 2.423 266 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 266 D C -2.489 173.666 176.300 -0.243 0.000 1.011 266 D CA -2.663 51.203 54.000 -0.223 0.000 0.963 266 D CB 1.674 42.365 40.800 -0.182 0.000 1.349 266 D HN 0.166 nan 8.370 nan 0.000 0.508 267 P HA -0.242 nan 4.420 nan 0.000 0.217 267 P C 1.418 178.625 177.300 -0.155 0.000 1.148 267 P CA 2.247 65.257 63.100 -0.151 0.000 0.834 267 P CB 0.036 31.649 31.700 -0.145 0.000 0.783 268 S N -1.098 114.498 115.700 -0.173 0.000 2.382 268 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 268 S C 1.760 176.249 174.600 -0.186 0.000 1.027 268 S CA 1.489 59.595 58.200 -0.157 0.000 0.991 268 S CB -1.183 61.930 63.200 -0.145 0.000 0.823 268 S HN 0.077 nan 8.310 nan 0.000 0.469 269 D N 1.275 121.493 120.400 -0.303 0.000 2.117 269 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 269 D C 1.927 178.111 176.300 -0.194 0.000 0.987 269 D CA 1.082 54.838 54.000 -0.407 0.000 0.829 269 D CB -0.433 39.780 40.800 -0.978 0.000 0.961 269 D HN 0.397 nan 8.370 nan 0.000 0.460 270 L N 0.901 122.084 121.223 -0.067 0.000 2.056 270 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 270 L C 2.246 179.125 176.870 0.014 0.000 1.078 270 L CA 1.146 56.051 54.840 0.109 0.000 0.749 270 L CB -0.353 41.784 42.059 0.130 0.000 0.901 270 L HN -0.066 nan 8.230 nan 0.000 0.433 271 I N -0.504 120.038 120.570 -0.048 0.000 2.163 271 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 271 I C 2.576 178.673 176.117 -0.034 0.000 1.085 271 I CA 1.575 62.843 61.300 -0.053 0.000 1.347 271 I CB -0.434 37.519 38.000 -0.078 0.000 1.044 271 I HN 0.269 nan 8.210 nan 0.000 0.408 272 K N 1.030 121.400 120.400 -0.049 0.000 2.044 272 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 272 K C 2.257 178.849 176.600 -0.014 0.000 1.049 272 K CA 1.571 57.834 56.287 -0.040 0.000 0.927 272 K CB -0.207 32.254 32.500 -0.065 0.000 0.713 272 K HN 0.271 nan 8.250 nan 0.000 0.443 273 L N 0.953 122.176 121.223 0.000 0.000 2.012 273 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 273 L C 2.113 179.006 176.870 0.038 0.000 1.073 273 L CA 1.388 56.245 54.840 0.028 0.000 0.748 273 L CB -0.152 41.946 42.059 0.066 0.000 0.891 273 L HN 0.340 nan 8.230 nan 0.000 0.431 274 L N -1.843 119.407 121.223 0.046 0.000 2.418 274 L HA -0.051 4.288 4.340 -0.000 0.000 0.218 274 L C 2.211 179.102 176.870 0.036 0.000 1.125 274 L CA 0.329 55.207 54.840 0.064 0.000 0.835 274 L CB -0.108 42.019 42.059 0.113 0.000 0.953 274 L HN 0.186 nan 8.230 nan 0.000 0.454 275 S N -0.490 115.218 115.700 0.014 0.000 2.468 275 S HA 0.179 4.649 4.470 -0.000 0.000 0.226 275 S C 1.860 176.450 174.600 -0.016 0.000 1.051 275 S CA 0.277 58.474 58.200 -0.004 0.000 0.943 275 S CB 0.415 63.608 63.200 -0.012 0.000 0.810 275 S HN 0.220 nan 8.310 nan 0.000 0.509 276 I N 1.545 122.111 120.570 -0.007 0.000 2.729 276 I HA 0.054 4.224 4.170 -0.000 0.000 0.256 276 I C -1.226 174.892 176.117 0.001 0.000 1.115 276 I CA -0.001 61.296 61.300 -0.005 0.000 1.446 276 I CB -1.094 36.908 38.000 0.003 0.000 1.176 276 I HN 0.104 nan 8.210 nan 0.000 0.446 277 P HA -0.160 nan 4.420 nan 0.000 0.215 277 P C 1.021 178.326 177.300 0.009 0.000 1.157 277 P CA 2.194 65.310 63.100 0.027 0.000 0.874 277 P CB -0.088 31.639 31.700 0.044 0.000 0.790 278 G N -1.403 107.389 108.800 -0.014 0.000 2.147 278 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 278 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 278 G C 0.329 175.192 174.900 -0.062 0.000 1.005 278 G CA 0.389 45.462 45.100 -0.044 0.000 0.713 278 G HN 0.351 nan 8.290 nan 0.000 0.515 279 R N -1.912 118.549 120.500 -0.065 0.000 3.405 279 R HA 0.683 5.023 4.340 -0.000 0.000 0.194 279 R C -0.417 175.764 176.300 -0.197 0.000 1.259 279 R CA -0.998 55.025 56.100 -0.129 0.000 0.805 279 R CB 0.285 30.601 30.300 0.026 0.000 1.390 279 R HN 0.064 nan 8.270 nan 0.000 0.447 280 F N 1.622 121.587 119.950 0.026 0.000 2.412 280 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 280 F C 0.187 175.968 175.800 -0.032 0.000 1.102 280 F CA -0.196 57.819 58.000 0.025 0.000 1.196 280 F CB 0.866 39.904 39.000 0.065 0.000 1.144 280 F HN 0.107 nan 8.300 nan 0.000 0.541 281 L N 2.754 124.055 121.223 0.130 0.000 2.401 281 L HA 0.732 5.072 4.340 -0.000 0.000 0.266 281 L C -0.632 176.213 176.870 -0.042 0.000 0.991 281 L CA -0.112 54.744 54.840 0.027 0.000 0.818 281 L CB 2.359 44.444 42.059 0.044 0.000 1.321 281 L HN 0.639 nan 8.230 nan 0.000 0.413 282 T N 3.837 118.327 114.554 -0.106 0.000 2.883 282 T HA 0.717 5.067 4.350 -0.000 0.000 0.296 282 T C -1.216 173.454 174.700 -0.049 0.000 1.117 282 T CA -0.434 61.615 62.100 -0.086 0.000 1.006 282 T CB 1.343 70.043 68.868 -0.280 0.000 1.191 282 T HN 0.486 nan 8.240 nan 0.000 0.508 283 I N 1.168 121.661 120.570 -0.129 0.000 2.686 283 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 283 I C 0.095 176.191 176.117 -0.034 0.000 1.114 283 I CA -1.062 60.105 61.300 -0.222 0.000 1.038 283 I CB 2.580 40.184 38.000 -0.660 0.000 1.238 283 I HN 0.788 nan 8.210 nan 0.000 0.420 284 G N 3.921 112.728 108.800 0.012 0.000 2.644 284 G HA2 0.453 4.413 3.960 -0.000 0.000 0.300 284 G HA3 0.453 4.413 3.960 -0.000 0.000 0.300 284 G C -1.202 173.680 174.900 -0.030 0.000 1.395 284 G CA -0.506 44.630 45.100 0.061 0.000 0.964 284 G HN 0.549 nan 8.290 nan 0.000 0.511 285 K N 1.886 122.274 120.400 -0.019 0.000 2.281 285 K HA 0.662 4.982 4.320 -0.000 0.000 0.272 285 K C -0.375 176.155 176.600 -0.117 0.000 1.048 285 K CA -0.598 55.556 56.287 -0.222 0.000 0.898 285 K CB 1.113 33.508 32.500 -0.175 0.000 1.128 285 K HN 0.455 nan 8.250 nan 0.000 0.460 286 A N 5.498 128.218 122.820 -0.167 0.000 2.285 286 A HA 0.385 4.705 4.320 -0.000 0.000 0.310 286 A C -0.541 177.034 177.584 -0.015 0.000 1.266 286 A CA -0.835 51.183 52.037 -0.031 0.000 0.832 286 A CB 0.677 19.688 19.000 0.019 0.000 1.163 286 A HN 0.865 nan 8.150 nan 0.000 0.499 287 R N 1.585 122.123 120.500 0.064 0.000 2.543 287 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 287 R C -0.831 175.583 176.300 0.189 0.000 1.074 287 R CA 0.258 56.447 56.100 0.149 0.000 1.076 287 R CB 0.487 30.927 30.300 0.234 0.000 0.993 287 R HN 0.689 nan 8.270 nan 0.000 0.459 288 I N 2.459 123.182 120.570 0.256 0.000 2.447 288 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 288 I C 0.427 176.751 176.117 0.344 0.000 1.023 288 I CA -0.322 61.162 61.300 0.307 0.000 1.083 288 I CB 1.989 40.228 38.000 0.398 0.000 1.245 288 I HN 0.748 nan 8.210 nan 0.000 0.434 289 A N 6.271 129.213 122.820 0.204 0.000 1.941 289 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 289 A C 0.873 178.384 177.584 -0.122 0.000 1.368 289 A CA 0.757 52.841 52.037 0.080 0.000 0.651 289 A CB 0.387 19.418 19.000 0.052 0.000 1.064 289 A HN 0.529 nan 8.150 nan 0.000 0.492 290 K N 0.117 120.437 120.400 -0.133 0.000 2.270 290 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 290 K C -1.803 174.668 176.600 -0.214 0.000 0.936 290 K CA -0.531 55.582 56.287 -0.291 0.000 0.809 290 K CB 1.019 33.419 32.500 -0.166 0.000 1.131 290 K HN 0.345 nan 8.250 nan 0.000 0.427 291 F N 4.508 124.303 119.950 -0.258 0.000 2.566 291 F HA 0.081 4.608 4.527 -0.000 0.000 0.349 291 F C 0.481 175.670 175.800 -1.019 0.000 1.245 291 F CA -0.610 56.968 58.000 -0.702 0.000 1.169 291 F CB 0.304 38.846 39.000 -0.763 0.000 1.470 291 F HN 0.443 nan 8.300 nan 0.000 0.634 292 D N 0.705 120.816 120.400 -0.481 0.000 2.599 292 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 292 D C 0.413 176.782 176.300 0.116 0.000 1.232 292 D CA -0.832 53.019 54.000 -0.250 0.000 0.819 292 D CB 0.800 41.560 40.800 -0.066 0.000 1.401 292 D HN 0.178 nan 8.370 nan 0.000 0.429 293 L N -0.118 121.270 121.223 0.275 0.000 2.263 293 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 293 L C 2.089 179.051 176.870 0.154 0.000 1.111 293 L CA 1.110 56.088 54.840 0.230 0.000 0.773 293 L CB -0.689 41.465 42.059 0.160 0.000 0.906 293 L HN 0.563 nan 8.230 nan 0.000 0.439 294 H N 0.464 119.574 119.070 0.068 0.000 2.317 294 H HA -0.069 4.487 4.556 -0.000 0.000 0.304 294 H C 2.333 177.691 175.328 0.049 0.000 1.067 294 H CA 1.914 57.989 56.048 0.044 0.000 1.352 294 H CB 0.409 30.186 29.762 0.025 0.000 1.398 294 H HN 0.326 nan 8.280 nan 0.000 0.510 295 S N 0.585 116.420 115.700 0.224 0.000 2.478 295 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 295 S C 2.185 176.873 174.600 0.147 0.000 1.008 295 S CA 0.412 58.711 58.200 0.165 0.000 0.928 295 S CB -0.160 63.112 63.200 0.120 0.000 0.781 295 S HN 0.234 nan 8.310 nan 0.000 0.518 296 L N 2.279 123.604 121.223 0.169 0.000 1.961 296 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 296 L C 2.574 179.527 176.870 0.138 0.000 1.072 296 L CA 2.096 57.059 54.840 0.204 0.000 0.749 296 L CB -0.640 41.580 42.059 0.269 0.000 0.889 296 L HN 0.306 nan 8.230 nan 0.000 0.432 297 E N -0.359 119.896 120.200 0.092 0.000 2.086 297 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 297 E C 1.926 178.548 176.600 0.035 0.000 1.012 297 E CA 2.145 58.567 56.400 0.037 0.000 0.812 297 E CB -0.233 29.449 29.700 -0.029 0.000 0.743 297 E HN 0.680 nan 8.360 nan 0.000 0.453 298 N N -0.344 118.375 118.700 0.031 0.000 2.069 298 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 298 N C 1.927 177.476 175.510 0.064 0.000 1.031 298 N CA 1.788 54.862 53.050 0.039 0.000 0.852 298 N CB -0.034 38.492 38.487 0.065 0.000 1.018 298 N HN 0.029 nan 8.380 nan 0.000 0.423 299 S N 0.541 116.293 115.700 0.085 0.000 2.368 299 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 299 S C 1.963 176.610 174.600 0.078 0.000 1.029 299 S CA 0.715 58.968 58.200 0.088 0.000 0.988 299 S CB -0.280 62.987 63.200 0.111 0.000 0.838 299 S HN 0.259 nan 8.310 nan 0.000 0.462 300 I N 1.536 122.156 120.570 0.083 0.000 2.163 300 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 300 I C 2.483 178.639 176.117 0.066 0.000 1.085 300 I CA 1.349 62.692 61.300 0.072 0.000 1.347 300 I CB -0.324 37.723 38.000 0.079 0.000 1.044 300 I HN 0.239 nan 8.210 nan 0.000 0.408 301 K N 0.189 120.646 120.400 0.096 0.000 2.103 301 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 301 K C 2.301 178.956 176.600 0.092 0.000 1.048 301 K CA 1.351 57.722 56.287 0.139 0.000 0.930 301 K CB -0.179 32.384 32.500 0.106 0.000 0.716 301 K HN 0.218 nan 8.250 nan 0.000 0.444 302 R N 0.657 121.198 120.500 0.068 0.000 2.073 302 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 302 R C 2.393 178.727 176.300 0.056 0.000 1.120 302 R CA 1.834 57.968 56.100 0.056 0.000 0.967 302 R CB -0.076 30.255 30.300 0.051 0.000 0.862 302 R HN 0.227 nan 8.270 nan 0.000 0.436 303 S N 0.117 115.852 115.700 0.059 0.000 2.402 303 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 303 S C 1.875 176.528 174.600 0.088 0.000 1.021 303 S CA 0.630 58.876 58.200 0.078 0.000 0.974 303 S CB -0.172 63.064 63.200 0.061 0.000 0.800 303 S HN 0.164 nan 8.310 nan 0.000 0.484 304 L N 2.056 123.293 121.223 0.024 0.000 2.095 304 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 304 L C 1.976 178.898 176.870 0.088 0.000 1.080 304 L CA 1.688 56.514 54.840 -0.024 0.000 0.759 304 L CB -0.978 40.812 42.059 -0.448 0.000 0.914 304 L HN 0.272 nan 8.230 nan 0.000 0.439 305 D N -0.978 119.467 120.400 0.075 0.000 2.324 305 D HA 0.020 4.660 4.640 -0.000 0.000 0.212 305 D C 0.629 176.983 176.300 0.090 0.000 0.984 305 D CA 0.549 54.623 54.000 0.123 0.000 0.885 305 D CB 0.507 41.379 40.800 0.119 0.000 0.996 305 D HN 0.367 nan 8.370 nan 0.000 0.505 306 E N 0.294 120.528 120.200 0.056 0.000 3.858 306 E HA 0.381 4.731 4.350 -0.000 0.000 0.208 306 E C 0.106 176.686 176.600 -0.033 0.000 1.041 306 E CA -0.350 56.053 56.400 0.005 0.000 1.368 306 E CB 1.496 31.191 29.700 -0.007 0.000 1.176 306 E HN 0.002 nan 8.360 nan 0.000 0.448 307 G N -0.663 108.145 108.800 0.014 0.000 2.932 307 G HA2 0.317 4.277 3.960 -0.000 0.000 0.283 307 G HA3 0.317 4.277 3.960 -0.000 0.000 0.283 307 G C 0.056 174.949 174.900 -0.013 0.000 1.336 307 G CA -0.638 44.468 45.100 0.010 0.000 1.056 307 G HN 0.099 nan 8.290 nan 0.000 0.522 308 F N -1.113 118.914 119.950 0.128 0.000 2.333 308 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 308 F C 1.591 177.310 175.800 -0.135 0.000 1.083 308 F CA 1.018 59.005 58.000 -0.021 0.000 1.395 308 F CB 0.002 38.940 39.000 -0.103 0.000 1.056 308 F HN 0.201 nan 8.300 nan 0.000 0.529 309 F N -0.471 119.644 119.950 0.276 0.000 2.647 309 F HA 0.175 4.702 4.527 -0.000 0.000 0.300 309 F C 0.761 176.712 175.800 0.252 0.000 1.106 309 F CA -0.593 57.557 58.000 0.250 0.000 1.313 309 F CB -0.402 38.741 39.000 0.238 0.000 1.007 309 F HN -0.299 nan 8.300 nan 0.000 0.536 310 S N 0.602 116.479 115.700 0.294 0.000 2.452 310 S HA 0.721 5.191 4.470 -0.000 0.000 0.284 310 S C 0.267 174.905 174.600 0.063 0.000 1.171 310 S CA -0.428 57.911 58.200 0.231 0.000 1.064 310 S CB 1.778 65.089 63.200 0.184 0.000 0.967 310 S HN 0.190 nan 8.310 nan 0.000 0.484 311 A N 2.456 125.211 122.820 -0.108 0.000 2.992 311 A HA 0.558 4.878 4.320 -0.000 0.000 0.263 311 A C 0.088 177.489 177.584 -0.304 0.000 0.928 311 A CA -0.786 51.106 52.037 -0.240 0.000 1.061 311 A CB -0.664 18.149 19.000 -0.313 0.000 1.173 311 A HN 0.928 nan 8.150 nan 0.000 0.482 312 E N 1.397 121.523 120.200 -0.124 0.000 2.230 312 E HA -0.192 4.158 4.350 -0.000 0.000 0.206 312 E C -0.313 176.206 176.600 -0.135 0.000 1.309 312 E CA 0.525 56.896 56.400 -0.048 0.000 0.697 312 E CB -1.433 28.239 29.700 -0.046 0.000 1.146 312 E HN 0.781 nan 8.360 nan 0.000 0.363 313 H N 0.792 119.780 119.070 -0.136 0.000 2.771 313 H HA 0.082 4.638 4.556 -0.000 0.000 0.364 313 H C 0.773 175.840 175.328 -0.434 0.000 1.133 313 H CA 0.377 56.164 56.048 -0.435 0.000 1.423 313 H CB 0.640 29.889 29.762 -0.854 0.000 1.425 313 H HN 0.315 nan 8.280 nan 0.000 0.606 314 Q N 3.021 122.702 119.800 -0.199 0.000 2.681 314 Q HA 0.076 4.416 4.340 -0.000 0.000 0.222 314 Q C 0.462 176.390 176.000 -0.121 0.000 1.258 314 Q CA -0.336 55.413 55.803 -0.091 0.000 1.014 314 Q CB 0.082 28.796 28.738 -0.040 0.000 1.384 314 Q HN 0.538 nan 8.270 nan 0.000 0.570 315 F N 1.378 121.325 119.950 -0.006 0.000 2.186 315 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 315 F C 2.408 178.175 175.800 -0.055 0.000 1.090 315 F CA 1.004 58.932 58.000 -0.120 0.000 1.307 315 F CB 0.029 38.905 39.000 -0.206 0.000 1.019 315 F HN 0.508 nan 8.300 nan 0.000 0.489 316 E N 0.359 120.659 120.200 0.166 0.000 2.273 316 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 316 E C 1.669 178.327 176.600 0.097 0.000 1.002 316 E CA 1.856 58.323 56.400 0.111 0.000 0.828 316 E CB -1.425 28.324 29.700 0.083 0.000 0.747 316 E HN 0.502 nan 8.360 nan 0.000 0.491 317 T N -1.633 112.970 114.554 0.081 0.000 3.129 317 T HA 0.442 4.792 4.350 -0.000 0.000 0.251 317 T C 0.936 175.700 174.700 0.107 0.000 1.117 317 T CA 0.138 62.286 62.100 0.080 0.000 1.034 317 T CB 0.024 68.928 68.868 0.060 0.000 0.968 317 T HN 0.336 nan 8.240 nan 0.000 0.526 318 A N 2.133 125.036 122.820 0.137 0.000 2.546 318 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 318 A C 1.474 179.185 177.584 0.212 0.000 1.063 318 A CA 0.316 52.479 52.037 0.209 0.000 0.757 318 A CB 0.038 19.259 19.000 0.368 0.000 0.991 318 A HN 0.573 nan 8.150 nan 0.000 0.503 319 T N -0.136 114.531 114.554 0.188 0.000 3.054 319 T HA 0.523 4.872 4.350 -0.000 0.000 0.255 319 T C 0.170 174.972 174.700 0.170 0.000 1.035 319 T CA 0.264 62.459 62.100 0.159 0.000 0.941 319 T CB -0.368 68.569 68.868 0.114 0.000 1.026 319 T HN 0.668 nan 8.240 nan 0.000 0.533 320 M N 1.063 120.791 119.600 0.213 0.000 2.562 320 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 320 M C -2.215 174.219 176.300 0.223 0.000 1.195 320 M CA -1.064 54.344 55.300 0.180 0.000 0.888 320 M CB 2.214 34.866 32.600 0.086 0.000 1.731 320 M HN 0.339 nan 8.290 nan 0.000 0.493 321 Y N 0.498 120.801 120.300 0.004 0.000 2.605 321 Y HA 1.033 5.583 4.550 -0.000 0.000 0.343 321 Y C -0.618 175.260 175.900 -0.037 0.000 1.036 321 Y CA -0.550 57.454 58.100 -0.159 0.000 1.065 321 Y CB 1.880 40.126 38.460 -0.357 0.000 1.288 321 Y HN 0.747 nan 8.280 nan 0.000 0.481 322 G N -0.746 108.025 108.800 -0.049 0.000 2.649 322 G HA2 0.680 4.640 3.960 -0.000 0.000 0.290 322 G HA3 0.680 4.640 3.960 -0.000 0.000 0.290 322 G C -0.955 173.862 174.900 -0.139 0.000 1.426 322 G CA -0.538 44.548 45.100 -0.022 0.000 0.794 322 G HN 1.693 nan 8.290 nan 0.000 0.483 323 G N -1.645 106.823 108.800 -0.554 0.000 2.336 323 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 323 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 323 G C -1.370 172.656 174.900 -1.457 0.000 1.375 323 G CA 0.118 44.686 45.100 -0.887 0.000 0.885 323 G HN 2.022 nan 8.290 nan 0.000 0.599 324 F N -2.295 116.864 119.950 -1.318 0.000 2.725 324 F HA 0.671 5.198 4.527 -0.000 0.000 0.311 324 F C -1.036 174.451 175.800 -0.521 0.000 1.121 324 F CA -1.351 55.953 58.000 -1.159 0.000 0.978 324 F CB 1.470 40.023 39.000 -0.745 0.000 1.274 324 F HN 0.853 nan 8.300 nan 0.000 0.440 325 V N 3.969 123.821 119.914 -0.102 0.000 2.328 325 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 325 V C -0.924 175.085 176.094 -0.141 0.000 1.021 325 V CA -0.705 61.578 62.300 -0.028 0.000 0.838 325 V CB 1.036 32.870 31.823 0.018 0.000 0.999 325 V HN 0.824 nan 8.190 nan 0.000 0.447 326 L N 8.578 129.690 121.223 -0.185 0.000 2.433 326 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 326 L C 0.275 176.887 176.870 -0.429 0.000 1.128 326 L CA 0.609 55.147 54.840 -0.503 0.000 0.875 326 L CB 0.313 41.839 42.059 -0.888 0.000 1.171 326 L HN 0.917 nan 8.230 nan 0.000 0.463 327 R N 4.506 124.857 120.500 -0.249 0.000 2.867 327 R HA 0.811 5.151 4.340 -0.000 0.000 0.268 327 R C -2.852 173.567 176.300 0.200 0.000 1.014 327 R CA -2.216 53.831 56.100 -0.088 0.000 0.946 327 R CB -0.045 29.942 30.300 -0.522 0.000 1.208 327 R HN 0.222 nan 8.270 nan 0.000 0.477 328 P HA 0.085 nan 4.420 nan 0.000 0.272 328 P C 0.121 177.455 177.300 0.056 0.000 1.230 328 P CA -0.306 62.833 63.100 0.065 0.000 0.788 328 P CB 1.167 32.913 31.700 0.076 0.000 0.949 329 S N 1.878 117.600 115.700 0.038 0.000 2.353 329 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 329 S C 1.507 176.136 174.600 0.048 0.000 1.035 329 S CA 2.235 60.459 58.200 0.040 0.000 1.025 329 S CB -0.963 62.256 63.200 0.032 0.000 0.902 329 S HN 0.727 nan 8.310 nan 0.000 0.440 330 N N 0.891 119.624 118.700 0.054 0.000 2.392 330 N HA 0.236 4.976 4.740 -0.000 0.000 0.177 330 N C 0.331 175.888 175.510 0.079 0.000 1.066 330 N CA 0.673 53.760 53.050 0.061 0.000 0.895 330 N CB -0.324 38.197 38.487 0.058 0.000 0.988 330 N HN 0.316 nan 8.380 nan 0.000 0.457 331 A N 0.711 123.587 122.820 0.092 0.000 2.496 331 A HA 0.051 4.371 4.320 -0.000 0.000 0.278 331 A C 0.381 178.026 177.584 0.102 0.000 1.137 331 A CA -0.164 51.933 52.037 0.099 0.000 0.805 331 A CB -0.124 18.884 19.000 0.014 0.000 1.077 331 A HN 0.326 nan 8.150 nan 0.000 0.513 332 D N 2.135 122.597 120.400 0.103 0.000 2.363 332 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 332 D C 1.236 177.572 176.300 0.060 0.000 0.994 332 D CA 0.649 54.694 54.000 0.076 0.000 0.890 332 D CB -0.055 40.783 40.800 0.064 0.000 0.906 332 D HN 0.730 nan 8.370 nan 0.000 0.530 333 F N 0.715 120.618 119.950 -0.078 0.000 2.120 333 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 333 F C 1.572 177.211 175.800 -0.270 0.000 1.095 333 F CA 1.363 59.247 58.000 -0.194 0.000 1.249 333 F CB -0.391 38.424 39.000 -0.308 0.000 0.995 333 F HN -0.157 nan 8.300 nan 0.000 0.480 334 F N 0.339 120.189 119.950 -0.167 0.000 2.797 334 F HA 0.111 4.638 4.527 0.000 0.000 0.302 334 F C 1.706 177.415 175.800 -0.152 0.000 1.130 334 F CA 0.329 58.198 58.000 -0.219 0.000 1.387 334 F CB -0.201 38.747 39.000 -0.087 0.000 1.107 334 F HN -0.109 nan 8.300 nan 0.000 0.577 335 K N -0.446 119.955 120.400 0.002 0.000 2.367 335 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 335 K C 0.005 176.570 176.600 -0.058 0.000 1.027 335 K CA 0.049 56.335 56.287 -0.001 0.000 1.075 335 K CB 0.072 32.582 32.500 0.017 0.000 0.845 335 K HN 0.067 nan 8.250 nan 0.000 0.529 336 D N 0.508 120.816 120.400 -0.153 0.000 2.316 336 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 336 D C 1.276 177.474 176.300 -0.169 0.000 1.171 336 D CA -0.469 53.434 54.000 -0.161 0.000 0.856 336 D CB 1.397 42.076 40.800 -0.201 0.000 1.090 336 D HN -0.100 nan 8.370 nan 0.000 0.476 337 V N 2.317 122.174 119.914 -0.095 0.000 2.511 337 V HA -0.305 3.815 4.120 -0.000 0.000 0.257 337 V C 1.709 177.748 176.094 -0.092 0.000 1.088 337 V CA 1.625 63.882 62.300 -0.072 0.000 1.098 337 V CB -0.912 30.887 31.823 -0.041 0.000 0.674 337 V HN 0.556 nan 8.190 nan 0.000 0.470 338 N N 1.007 119.635 118.700 -0.120 0.000 2.058 338 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 338 N C 1.958 177.371 175.510 -0.162 0.000 1.037 338 N CA 2.315 55.295 53.050 -0.117 0.000 0.848 338 N CB -0.775 37.653 38.487 -0.098 0.000 1.021 338 N HN 0.587 nan 8.380 nan 0.000 0.422 339 T N 1.758 116.126 114.554 -0.310 0.000 2.699 339 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 339 T C 1.750 176.350 174.700 -0.167 0.000 1.036 339 T CA 1.221 63.090 62.100 -0.384 0.000 1.147 339 T CB -0.214 68.091 68.868 -0.939 0.000 0.862 339 T HN 0.350 nan 8.240 nan 0.000 0.446 340 E N 1.281 121.410 120.200 -0.118 0.000 2.013 340 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 340 E C 2.043 178.605 176.600 -0.063 0.000 1.018 340 E CA 1.689 58.062 56.400 -0.045 0.000 0.834 340 E CB -0.218 29.470 29.700 -0.019 0.000 0.770 340 E HN 0.681 nan 8.360 nan 0.000 0.459 341 N N 0.331 118.995 118.700 -0.060 0.000 2.520 341 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 341 N C 1.503 176.974 175.510 -0.064 0.000 1.068 341 N CA 0.597 53.613 53.050 -0.056 0.000 0.911 341 N CB -0.103 38.360 38.487 -0.041 0.000 0.961 341 N HN -0.043 nan 8.380 nan 0.000 0.446 342 R N 1.130 121.590 120.500 -0.067 0.000 2.092 342 R HA 0.164 4.504 4.340 -0.000 0.000 0.231 342 R C 1.581 177.842 176.300 -0.065 0.000 1.119 342 R CA 0.988 57.056 56.100 -0.054 0.000 0.970 342 R CB -0.621 29.658 30.300 -0.035 0.000 0.864 342 R HN 0.347 nan 8.270 nan 0.000 0.440 343 I N -0.042 120.472 120.570 -0.094 0.000 2.252 343 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 343 I C 2.538 178.532 176.117 -0.205 0.000 1.102 343 I CA 1.317 62.517 61.300 -0.167 0.000 1.385 343 I CB -0.316 37.519 38.000 -0.276 0.000 1.064 343 I HN 0.165 nan 8.210 nan 0.000 0.414 344 R N 1.157 121.547 120.500 -0.185 0.000 2.117 344 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 344 R C 1.832 178.068 176.300 -0.108 0.000 1.143 344 R CA 2.001 58.008 56.100 -0.154 0.000 0.968 344 R CB -0.153 30.087 30.300 -0.099 0.000 0.863 344 R HN 0.371 nan 8.270 nan 0.000 0.444 345 N N -0.784 117.866 118.700 -0.083 0.000 2.368 345 N HA -0.042 4.698 4.740 -0.000 0.000 0.176 345 N C 1.426 176.897 175.510 -0.065 0.000 1.021 345 N CA 1.427 54.437 53.050 -0.067 0.000 0.888 345 N CB -0.217 38.234 38.487 -0.060 0.000 0.995 345 N HN 0.192 nan 8.380 nan 0.000 0.437 346 T N 2.188 116.710 114.554 -0.054 0.000 2.643 346 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 346 T C 2.092 176.824 174.700 0.053 0.000 1.045 346 T CA 0.731 62.818 62.100 -0.022 0.000 1.155 346 T CB -0.338 68.530 68.868 0.001 0.000 0.863 346 T HN 0.103 nan 8.240 nan 0.000 0.420 347 L N 0.840 122.104 121.223 0.068 0.000 2.127 347 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 347 L C 2.977 179.951 176.870 0.173 0.000 1.089 347 L CA 1.180 56.141 54.840 0.202 0.000 0.757 347 L CB -1.089 40.995 42.059 0.043 0.000 0.899 347 L HN 0.381 nan 8.230 nan 0.000 0.434 348 G N -0.158 108.652 108.800 0.016 0.000 2.450 348 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 348 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 348 G C 1.404 176.271 174.900 -0.056 0.000 1.130 348 G CA 0.563 45.650 45.100 -0.021 0.000 0.760 348 G HN 0.431 nan 8.290 nan 0.000 0.557 349 E N -0.880 119.236 120.200 -0.141 0.000 2.338 349 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 349 E C 1.800 178.140 176.600 -0.433 0.000 1.007 349 E CA 0.585 56.803 56.400 -0.304 0.000 0.849 349 E CB -0.069 29.369 29.700 -0.437 0.000 0.774 349 E HN 0.720 nan 8.360 nan 0.000 0.506 350 Y N -0.165 120.012 120.300 -0.205 0.000 2.266 350 Y HA 0.163 4.713 4.550 0.000 0.000 0.294 350 Y C 1.041 176.845 175.900 -0.161 0.000 1.127 350 Y CA 0.345 58.244 58.100 -0.335 0.000 1.140 350 Y CB 0.678 38.690 38.460 -0.747 0.000 1.071 350 Y HN -0.281 nan 8.280 nan 0.000 0.525 351 K N 0.719 121.173 120.400 0.091 0.000 2.615 351 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 351 K C -1.275 175.402 176.600 0.129 0.000 0.977 351 K CA -0.554 55.815 56.287 0.137 0.000 0.833 351 K CB 1.501 34.148 32.500 0.245 0.000 1.208 351 K HN 0.055 nan 8.250 nan 0.000 0.443 352 R N 4.398 124.934 120.500 0.060 0.000 2.484 352 R HA 0.073 4.413 4.340 -0.000 0.000 0.293 352 R C 1.191 177.490 176.300 -0.001 0.000 1.023 352 R CA 0.122 56.231 56.100 0.015 0.000 1.037 352 R CB 0.444 30.747 30.300 0.004 0.000 0.951 352 R HN 0.581 nan 8.270 nan 0.000 0.418 353 L N 2.883 124.040 121.223 -0.110 0.000 2.275 353 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 353 L C 1.008 177.881 176.870 0.006 0.000 1.119 353 L CA 0.931 55.616 54.840 -0.259 0.000 0.790 353 L CB -0.238 41.473 42.059 -0.579 0.000 0.919 353 L HN 0.580 nan 8.230 nan 0.000 0.443 354 D N 0.433 120.847 120.400 0.023 0.000 2.384 354 D HA -0.157 4.483 4.640 -0.000 0.000 0.222 354 D C 1.394 177.743 176.300 0.081 0.000 0.976 354 D CA 0.852 54.888 54.000 0.060 0.000 0.915 354 D CB 0.065 40.886 40.800 0.034 0.000 0.896 354 D HN 0.623 nan 8.370 nan 0.000 0.523 355 E N -0.254 120.004 120.200 0.096 0.000 2.676 355 E HA 0.157 4.507 4.350 -0.000 0.000 0.225 355 E C 0.383 177.063 176.600 0.133 0.000 0.944 355 E CA -0.147 56.313 56.400 0.099 0.000 1.156 355 E CB 0.232 29.979 29.700 0.077 0.000 1.117 355 E HN 0.270 nan 8.360 nan 0.000 0.523 356 I N -1.618 119.067 120.570 0.191 0.000 2.892 356 I HA 0.784 4.954 4.170 -0.000 0.000 0.306 356 I C -0.071 176.206 176.117 0.266 0.000 1.078 356 I CA -1.772 59.667 61.300 0.232 0.000 1.032 356 I CB 1.780 39.959 38.000 0.298 0.000 1.229 356 I HN -0.114 nan 8.210 nan 0.000 0.435 357 A N 2.472 125.393 122.820 0.168 0.000 2.483 357 A HA 0.734 5.054 4.320 -0.000 0.000 0.238 357 A C 0.514 178.055 177.584 -0.070 0.000 1.070 357 A CA 0.767 52.845 52.037 0.068 0.000 0.770 357 A CB -0.483 18.532 19.000 0.027 0.000 1.008 357 A HN 1.640 nan 8.150 nan 0.000 0.497 358 G N 0.177 108.813 108.800 -0.272 0.000 2.369 358 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 358 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 358 G C -1.143 173.368 174.900 -0.647 0.000 1.301 358 G CA -0.203 44.441 45.100 -0.760 0.000 0.913 358 G HN 0.947 nan 8.290 nan 0.000 0.540 359 K N -1.056 118.990 120.400 -0.590 0.000 2.562 359 K HA 0.645 4.965 4.320 -0.000 0.000 0.267 359 K C -2.278 174.510 176.600 0.314 0.000 0.938 359 K CA -0.894 55.373 56.287 -0.034 0.000 0.840 359 K CB 2.228 34.694 32.500 -0.056 0.000 1.390 359 K HN 0.646 nan 8.250 nan 0.000 0.428 360 F N 1.824 121.932 119.950 0.264 0.000 2.579 360 F HA 0.535 5.062 4.527 0.000 0.000 0.325 360 F C -0.187 175.750 175.800 0.228 0.000 1.162 360 F CA -0.212 57.945 58.000 0.261 0.000 0.946 360 F CB 1.766 40.914 39.000 0.247 0.000 1.211 360 F HN 0.596 nan 8.300 nan 0.000 0.447 361 G N 2.580 111.356 108.800 -0.040 0.000 2.552 361 G HA2 0.493 4.453 3.960 -0.000 0.000 0.318 361 G HA3 0.493 4.453 3.960 -0.000 0.000 0.318 361 G C -1.545 173.352 174.900 -0.005 0.000 1.240 361 G CA -0.655 44.482 45.100 0.061 0.000 1.002 361 G HN 0.591 nan 8.290 nan 0.000 0.493 362 D N -0.542 119.869 120.400 0.019 0.000 2.846 362 D HA 0.305 4.945 4.640 -0.000 0.000 0.279 362 D C -2.880 173.380 176.300 -0.067 0.000 1.222 362 D CA -1.435 52.562 54.000 -0.005 0.000 0.769 362 D CB 1.212 42.053 40.800 0.068 0.000 1.299 362 D HN 0.097 nan 8.370 nan 0.000 0.537 363 P HA 0.264 nan 4.420 nan 0.000 0.272 363 P C 0.258 177.456 177.300 -0.171 0.000 1.240 363 P CA -0.396 62.611 63.100 -0.154 0.000 0.791 363 P CB 1.219 32.777 31.700 -0.237 0.000 0.978 364 I N 0.853 121.350 120.570 -0.122 0.000 2.577 364 I HA 0.540 4.710 4.170 -0.000 0.000 0.305 364 I C -0.297 175.736 176.117 -0.140 0.000 0.986 364 I CA -0.293 60.970 61.300 -0.061 0.000 1.189 364 I CB 1.146 39.151 38.000 0.009 0.000 1.355 364 I HN 0.514 nan 8.210 nan 0.000 0.476 365 W N 3.834 124.910 121.300 -0.374 0.000 3.005 365 W HA 0.419 5.079 4.660 -0.000 0.000 0.343 365 W C -0.866 175.549 176.519 -0.174 0.000 1.243 365 W CA -0.970 56.117 57.345 -0.429 0.000 1.186 365 W CB 0.025 29.043 29.460 -0.737 0.000 1.453 365 W HN 0.385 nan 8.180 nan 0.000 0.575 366 D N 0.795 121.082 120.400 -0.189 0.000 2.202 366 D HA -0.087 4.553 4.640 -0.000 0.000 0.214 366 D C -0.048 176.009 176.300 -0.405 0.000 0.967 366 D CA 0.993 54.865 54.000 -0.214 0.000 0.871 366 D CB -0.282 40.460 40.800 -0.097 0.000 1.020 366 D HN 0.296 nan 8.370 nan 0.000 0.474 367 N N 2.044 120.364 118.700 -0.632 0.000 2.301 367 N HA -0.040 4.700 4.740 -0.000 0.000 0.267 367 N C 0.283 175.456 175.510 -0.562 0.000 1.304 367 N CA 0.249 52.917 53.050 -0.637 0.000 0.851 367 N CB 0.365 38.371 38.487 -0.802 0.000 1.070 367 N HN 0.137 nan 8.380 nan 0.000 0.483 368 E N 1.615 121.693 120.200 -0.203 0.000 2.322 368 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 368 E C -0.740 176.017 176.600 0.261 0.000 1.198 368 E CA -0.195 56.204 56.400 -0.002 0.000 1.132 368 E CB -0.123 29.595 29.700 0.029 0.000 1.213 368 E HN 0.618 nan 8.360 nan 0.000 0.450 369 Y N -2.324 117.981 120.300 0.007 0.000 2.693 369 Y HA 0.802 5.352 4.550 -0.000 0.000 0.331 369 Y C -0.967 175.191 175.900 0.430 0.000 1.092 369 Y CA -2.261 55.998 58.100 0.266 0.000 1.131 369 Y CB 0.531 39.073 38.460 0.137 0.000 1.318 369 Y HN -0.163 nan 8.280 nan 0.000 0.510 370 A N 0.882 123.859 122.820 0.262 0.000 2.386 370 A HA 0.792 5.112 4.320 -0.000 0.000 0.311 370 A C -1.811 175.757 177.584 -0.027 0.000 1.068 370 A CA -0.775 51.322 52.037 0.100 0.000 0.743 370 A CB 1.330 20.356 19.000 0.043 0.000 1.258 370 A HN 0.731 nan 8.150 nan 0.000 0.429 371 V N 0.745 120.581 119.914 -0.130 0.000 2.540 371 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 371 V C -0.448 175.565 176.094 -0.134 0.000 1.035 371 V CA -0.668 61.544 62.300 -0.146 0.000 0.873 371 V CB 1.342 33.058 31.823 -0.179 0.000 0.992 371 V HN 1.021 nan 8.190 nan 0.000 0.428 372 C N 6.410 125.609 119.300 -0.167 0.000 2.293 372 C HA 0.674 5.134 4.460 -0.000 0.000 0.323 372 C C -0.554 174.283 174.990 -0.256 0.000 1.240 372 C CA -0.644 58.329 59.018 -0.075 0.000 1.497 372 C CB -0.795 26.998 27.740 0.087 0.000 2.171 372 C HN 0.807 nan 8.230 nan 0.000 0.465 373 Y N 3.904 123.991 120.300 -0.356 0.000 2.326 373 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 373 Y C 0.962 176.599 175.900 -0.438 0.000 1.023 373 Y CA -0.242 57.566 58.100 -0.486 0.000 1.143 373 Y CB 1.565 39.484 38.460 -0.902 0.000 1.183 373 Y HN 0.534 nan 8.280 nan 0.000 0.485 374 T N 5.291 119.786 114.554 -0.098 0.000 2.848 374 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 374 T C -0.633 174.032 174.700 -0.058 0.000 0.995 374 T CA -0.617 61.471 62.100 -0.019 0.000 0.970 374 T CB 0.838 69.757 68.868 0.085 0.000 0.976 374 T HN 0.392 nan 8.240 nan 0.000 0.441 375 I N 2.892 123.386 120.570 -0.126 0.000 2.499 375 I HA 0.510 4.680 4.170 -0.000 0.000 0.288 375 I C -1.232 174.799 176.117 -0.143 0.000 1.048 375 I CA -0.819 60.432 61.300 -0.082 0.000 1.062 375 I CB 1.734 39.677 38.000 -0.094 0.000 1.238 375 I HN 0.515 nan 8.210 nan 0.000 0.426 376 F N 4.421 124.416 119.950 0.074 0.000 2.467 376 F HA 0.776 5.303 4.527 -0.000 0.000 0.336 376 F C 0.424 176.245 175.800 0.034 0.000 1.123 376 F CA -0.391 57.675 58.000 0.109 0.000 0.964 376 F CB 1.966 41.056 39.000 0.151 0.000 1.136 376 F HN 0.469 nan 8.300 nan 0.000 0.447 377 A N 1.462 124.415 122.820 0.221 0.000 2.387 377 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 377 A C 0.658 178.328 177.584 0.143 0.000 1.165 377 A CA -0.330 51.786 52.037 0.133 0.000 0.814 377 A CB 0.980 20.033 19.000 0.088 0.000 1.357 377 A HN 1.473 nan 8.150 nan 0.000 0.443 378 G N -1.005 107.857 108.800 0.105 0.000 2.148 378 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 378 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 378 G C 0.251 175.226 174.900 0.125 0.000 0.981 378 G CA 0.801 45.963 45.100 0.104 0.000 0.670 378 G HN 0.707 nan 8.290 nan 0.000 0.528 379 M N 0.185 119.868 119.600 0.138 0.000 2.202 379 M HA 0.464 4.944 4.480 -0.000 0.000 0.316 379 M C 1.283 177.713 176.300 0.217 0.000 1.138 379 M CA 0.223 55.599 55.300 0.127 0.000 1.151 379 M CB 0.745 33.367 32.600 0.036 0.000 1.422 379 M HN 0.147 nan 8.290 nan 0.000 0.471 380 T N 0.625 115.262 114.554 0.139 0.000 2.810 380 T HA 0.374 4.724 4.350 -0.000 0.000 0.277 380 T C -0.247 174.448 174.700 -0.009 0.000 0.973 380 T CA -0.830 61.356 62.100 0.144 0.000 0.949 380 T CB 0.628 69.533 68.868 0.062 0.000 1.075 380 T HN 0.599 nan 8.240 nan 0.000 0.537 381 M N 3.169 122.687 119.600 -0.136 0.000 2.290 381 M HA 0.155 4.635 4.480 -0.000 0.000 0.356 381 M C -2.258 173.767 176.300 -0.458 0.000 1.448 381 M CA -0.897 54.066 55.300 -0.562 0.000 0.993 381 M CB 0.305 32.677 32.600 -0.380 0.000 1.934 381 M HN 0.192 nan 8.290 nan 0.000 0.461 382 P HA 0.083 nan 4.420 nan 0.000 0.271 382 P C -0.558 176.616 177.300 -0.209 0.000 1.218 382 P CA 0.039 62.912 63.100 -0.379 0.000 0.780 382 P CB 0.471 31.844 31.700 -0.546 0.000 0.901 383 K N 1.483 121.797 120.400 -0.143 0.000 2.365 383 K HA -0.126 4.194 4.320 -0.000 0.000 0.199 383 K C 1.893 178.471 176.600 -0.036 0.000 1.045 383 K CA 0.740 56.995 56.287 -0.053 0.000 0.962 383 K CB -0.140 32.339 32.500 -0.035 0.000 0.759 383 K HN 0.239 nan 8.250 nan 0.000 0.469 384 R N 0.656 121.107 120.500 -0.082 0.000 2.170 384 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 384 R C 1.893 178.179 176.300 -0.024 0.000 1.145 384 R CA 1.373 57.434 56.100 -0.065 0.000 0.984 384 R CB -0.660 29.582 30.300 -0.097 0.000 0.869 384 R HN 0.316 nan 8.270 nan 0.000 0.455 385 Y N 0.105 120.334 120.300 -0.120 0.000 2.165 385 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 385 Y C 1.729 177.594 175.900 -0.059 0.000 1.155 385 Y CA 2.110 60.158 58.100 -0.086 0.000 1.164 385 Y CB -0.121 38.277 38.460 -0.103 0.000 0.978 385 Y HN 0.083 nan 8.280 nan 0.000 0.513 386 I N -0.423 120.156 120.570 0.015 0.000 2.233 386 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 386 I C 2.663 178.720 176.117 -0.100 0.000 1.093 386 I CA 1.502 62.771 61.300 -0.053 0.000 1.380 386 I CB -0.570 37.448 38.000 0.030 0.000 1.067 386 I HN 0.345 nan 8.210 nan 0.000 0.413 387 S N 0.931 116.589 115.700 -0.070 0.000 2.423 387 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 387 S C 2.012 176.559 174.600 -0.088 0.000 1.014 387 S CA 0.761 58.921 58.200 -0.067 0.000 0.965 387 S CB -0.636 62.533 63.200 -0.050 0.000 0.785 387 S HN 0.382 nan 8.310 nan 0.000 0.495 388 L N 1.079 122.232 121.223 -0.116 0.000 2.005 388 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 388 L C 3.233 180.007 176.870 -0.160 0.000 1.072 388 L CA 1.219 55.983 54.840 -0.127 0.000 0.744 388 L CB -0.978 41.000 42.059 -0.134 0.000 0.895 388 L HN 0.484 nan 8.230 nan 0.000 0.433 389 A N -0.049 122.620 122.820 -0.252 0.000 1.903 389 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 389 A C 2.398 179.901 177.584 -0.135 0.000 1.191 389 A CA 2.059 53.952 52.037 -0.240 0.000 0.638 389 A CB -0.737 18.067 19.000 -0.327 0.000 0.823 389 A HN 0.361 nan 8.150 nan 0.000 0.451 390 R N -0.144 120.290 120.500 -0.110 0.000 2.097 390 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 390 R C 2.104 178.367 176.300 -0.062 0.000 1.135 390 R CA 2.201 58.258 56.100 -0.071 0.000 0.934 390 R CB -0.507 29.758 30.300 -0.059 0.000 0.846 390 R HN 0.734 nan 8.270 nan 0.000 0.431 391 E N -1.133 119.028 120.200 -0.065 0.000 2.097 391 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 391 E C 1.861 178.431 176.600 -0.050 0.000 1.000 391 E CA 1.222 57.590 56.400 -0.053 0.000 0.804 391 E CB -0.322 29.346 29.700 -0.053 0.000 0.740 391 E HN 0.627 nan 8.360 nan 0.000 0.454 392 G N 0.985 109.747 108.800 -0.062 0.000 2.470 392 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 392 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 392 G C 1.492 176.366 174.900 -0.044 0.000 1.121 392 G CA 0.587 45.654 45.100 -0.054 0.000 0.766 392 G HN 0.100 nan 8.290 nan 0.000 0.553 393 K N 0.034 120.407 120.400 -0.045 0.000 2.029 393 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 393 K C 2.364 178.947 176.600 -0.028 0.000 1.042 393 K CA 0.686 56.953 56.287 -0.034 0.000 0.949 393 K CB -0.069 32.411 32.500 -0.034 0.000 0.740 393 K HN 0.265 nan 8.250 nan 0.000 0.442 394 E N 0.785 120.967 120.200 -0.029 0.000 2.149 394 E HA -0.307 4.043 4.350 -0.000 0.000 0.215 394 E C 1.970 178.557 176.600 -0.021 0.000 1.055 394 E CA 2.095 58.480 56.400 -0.024 0.000 0.870 394 E CB -0.329 29.355 29.700 -0.027 0.000 0.764 394 E HN 0.245 nan 8.360 nan 0.000 0.463 395 L N 0.182 121.391 121.223 -0.023 0.000 1.973 395 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 395 L C 2.706 179.566 176.870 -0.017 0.000 1.073 395 L CA 1.057 55.885 54.840 -0.019 0.000 0.746 395 L CB -0.731 41.316 42.059 -0.020 0.000 0.891 395 L HN 0.166 nan 8.230 nan 0.000 0.433 396 A N -0.033 122.776 122.820 -0.018 0.000 1.940 396 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 396 A C 2.209 179.786 177.584 -0.012 0.000 1.190 396 A CA 2.423 54.451 52.037 -0.015 0.000 0.647 396 A CB -0.789 18.201 19.000 -0.016 0.000 0.821 396 A HN 0.571 nan 8.150 nan 0.000 0.457 397 E N -0.381 119.811 120.200 -0.013 0.000 2.000 397 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 397 E C 1.984 178.578 176.600 -0.010 0.000 1.011 397 E CA 1.560 57.953 56.400 -0.011 0.000 0.836 397 E CB -0.238 29.454 29.700 -0.012 0.000 0.778 397 E HN 0.546 nan 8.360 nan 0.000 0.462 398 K N 0.111 120.504 120.400 -0.011 0.000 2.137 398 K HA -0.354 3.966 4.320 -0.000 0.000 0.216 398 K C 2.413 179.008 176.600 -0.008 0.000 1.052 398 K CA 2.330 58.612 56.287 -0.010 0.000 0.939 398 K CB -0.314 32.180 32.500 -0.011 0.000 0.724 398 K HN 0.325 nan 8.250 nan 0.000 0.465 399 Q N 0.623 120.418 119.800 -0.008 0.000 1.967 399 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 399 Q C 2.013 178.010 176.000 -0.006 0.000 0.985 399 Q CA 1.851 57.650 55.803 -0.007 0.000 0.839 399 Q CB -0.035 28.698 28.738 -0.007 0.000 0.906 399 Q HN 0.301 nan 8.270 nan 0.000 0.423 400 E N -0.352 119.844 120.200 -0.006 0.000 2.338 400 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 400 E C 1.938 178.535 176.600 -0.005 0.000 1.007 400 E CA 0.534 56.931 56.400 -0.005 0.000 0.849 400 E CB 0.181 29.878 29.700 -0.005 0.000 0.774 400 E HN 0.291 nan 8.360 nan 0.000 0.506 401 Q N 0.500 120.296 119.800 -0.006 0.000 1.946 401 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 401 Q C 2.253 178.250 176.000 -0.005 0.000 0.979 401 Q CA 1.123 56.923 55.803 -0.005 0.000 0.834 401 Q CB -0.415 28.320 28.738 -0.006 0.000 0.899 401 Q HN 0.370 nan 8.270 nan 0.000 0.431 402 L N 0.666 121.886 121.223 -0.005 0.000 2.081 402 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 402 L C 2.932 179.799 176.870 -0.004 0.000 1.080 402 L CA 1.452 56.289 54.840 -0.005 0.000 0.754 402 L CB -0.389 41.667 42.059 -0.005 0.000 0.893 402 L HN 0.237 nan 8.230 nan 0.000 0.433 403 R N -0.571 119.926 120.500 -0.004 0.000 2.161 403 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 403 R C 2.297 178.596 176.300 -0.003 0.000 1.055 403 R CA 0.898 56.996 56.100 -0.003 0.000 0.996 403 R CB -0.041 30.257 30.300 -0.003 0.000 0.901 403 R HN 0.341 nan 8.270 nan 0.000 0.456 404 A N 1.786 124.604 122.820 -0.003 0.000 1.877 404 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 404 A C 1.944 179.527 177.584 -0.003 0.000 1.186 404 A CA 1.828 53.863 52.037 -0.003 0.000 0.620 404 A CB -0.357 18.641 19.000 -0.003 0.000 0.822 404 A HN 0.603 nan 8.150 nan 0.000 0.443 405 E N -0.422 119.777 120.200 -0.003 0.000 2.060 405 E HA 0.129 4.479 4.350 -0.000 0.000 0.189 405 E C 2.038 178.637 176.600 -0.002 0.000 0.974 405 E CA 0.839 57.237 56.400 -0.003 0.000 0.808 405 E CB -0.548 29.150 29.700 -0.003 0.000 0.768 405 E HN 0.370 nan 8.360 nan 0.000 0.453 406 A N 1.345 124.164 122.820 -0.002 0.000 1.986 406 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 406 A C 2.225 179.808 177.584 -0.002 0.000 1.171 406 A CA 1.871 53.906 52.037 -0.002 0.000 0.640 406 A CB -0.590 18.409 19.000 -0.002 0.000 0.811 406 A HN 0.374 nan 8.150 nan 0.000 0.451 407 Q N -1.013 118.786 119.800 -0.002 0.000 1.967 407 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 407 Q C 2.442 178.441 176.000 -0.002 0.000 0.985 407 Q CA 1.429 57.231 55.803 -0.002 0.000 0.839 407 Q CB -0.285 28.452 28.738 -0.002 0.000 0.906 407 Q HN 0.632 nan 8.270 nan 0.000 0.423 408 R N 0.914 121.413 120.500 -0.002 0.000 2.103 408 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 408 R C 2.374 178.673 176.300 -0.002 0.000 1.142 408 R CA 1.219 57.318 56.100 -0.002 0.000 0.960 408 R CB -0.133 30.166 30.300 -0.002 0.000 0.858 408 R HN 0.077 nan 8.270 nan 0.000 0.439 409 K N 1.075 121.474 120.400 -0.002 0.000 2.211 409 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 409 K C 0.769 177.368 176.600 -0.001 0.000 1.047 409 K CA 1.239 57.525 56.287 -0.002 0.000 0.935 409 K CB 0.040 32.539 32.500 -0.002 0.000 0.728 409 K HN 0.285 nan 8.250 nan 0.000 0.452 410 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 410 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 410 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 410 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 410 Q HN 0.000 nan 8.270 nan 0.000 0.481