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_A DATA FIRST_RESID 2 DATA SEQUENCE VLNSNELEHI HSTNHSVNDI SIRWGVIGAG QKGNKEADLF AGYKFSNGTT DATA SEQUENCE CYPTLAVNFA ESDMMHLQNI IKEDRIHFDG LXXAARTPSV 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 LRAEAQRKQD 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 0.000 176.131 176.094 0.062 0.000 1.182 2 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 2 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 3 L N 4.810 126.070 121.223 0.061 0.000 2.462 3 L HA 0.528 4.869 4.340 0.003 0.000 0.255 3 L C 0.099 177.032 176.870 0.104 0.000 1.076 3 L CA -0.487 54.427 54.840 0.122 0.000 0.920 3 L CB 1.688 43.795 42.059 0.080 0.000 1.214 3 L HN 0.940 nan 8.230 nan 0.000 0.472 4 N N 0.678 119.465 118.700 0.145 0.000 2.378 4 N HA 0.073 4.815 4.740 0.003 0.000 0.243 4 N C -0.215 175.348 175.510 0.089 0.000 1.137 4 N CA -0.225 52.873 53.050 0.081 0.000 0.862 4 N CB 0.531 39.041 38.487 0.038 0.000 1.116 4 N HN 0.473 nan 8.380 nan 0.000 0.499 5 S N -1.008 114.758 115.700 0.110 0.000 2.565 5 S HA 0.244 4.716 4.470 0.003 0.000 0.274 5 S C -0.196 174.472 174.600 0.113 0.000 1.144 5 S CA -0.900 57.366 58.200 0.110 0.000 0.849 5 S CB 0.251 63.539 63.200 0.147 0.000 1.103 5 S HN 0.182 nan 8.310 nan 0.000 0.455 6 N N 0.843 119.607 118.700 0.106 0.000 2.467 6 N HA 0.068 4.809 4.740 0.003 0.000 0.184 6 N C 0.887 176.530 175.510 0.221 0.000 1.106 6 N CA 0.513 53.595 53.050 0.053 0.000 0.892 6 N CB -0.116 38.374 38.487 0.005 0.000 0.969 6 N HN 0.614 nan 8.380 nan 0.000 0.454 7 E N 0.475 120.883 120.200 0.347 0.000 2.046 7 E HA 0.021 4.373 4.350 0.003 0.000 0.190 7 E C 1.556 178.378 176.600 0.370 0.000 0.982 7 E CA 0.551 57.232 56.400 0.469 0.000 0.800 7 E CB -0.206 29.735 29.700 0.401 0.000 0.756 7 E HN 0.180 nan 8.360 nan 0.000 0.449 8 L N 1.156 122.546 121.223 0.278 0.000 2.083 8 L HA -0.143 4.199 4.340 0.003 0.000 0.209 8 L C 1.962 179.005 176.870 0.288 0.000 1.083 8 L CA 1.679 56.694 54.840 0.291 0.000 0.752 8 L CB -0.995 41.232 42.059 0.280 0.000 0.899 8 L HN 0.245 nan 8.230 nan 0.000 0.433 9 E N -0.926 119.370 120.200 0.160 0.000 2.031 9 E HA -0.226 4.125 4.350 0.003 0.000 0.193 9 E C 1.938 178.597 176.600 0.097 0.000 0.994 9 E CA 1.332 57.770 56.400 0.062 0.000 0.800 9 E CB -0.154 29.471 29.700 -0.124 0.000 0.752 9 E HN 0.625 nan 8.360 nan 0.000 0.447 10 H N -0.014 119.177 119.070 0.201 0.000 2.546 10 H HA 0.018 4.575 4.556 0.002 0.000 0.277 10 H C 1.822 177.211 175.328 0.102 0.000 1.004 10 H CA 0.808 56.929 56.048 0.122 0.000 1.231 10 H CB 0.024 29.847 29.762 0.102 0.000 1.382 10 H HN 0.268 nan 8.280 nan 0.000 0.580 11 I N -2.724 118.025 120.570 0.298 0.000 3.941 11 I HA 0.109 4.281 4.170 0.003 0.000 0.335 11 I C 0.680 176.790 176.117 -0.012 0.000 1.402 11 I CA 0.310 61.739 61.300 0.214 0.000 1.112 11 I CB 0.237 38.430 38.000 0.323 0.000 1.043 11 I HN 0.241 nan 8.210 nan 0.000 0.395 12 H N 0.983 120.103 119.070 0.083 0.000 2.788 12 H HA 0.183 4.740 4.556 0.002 0.000 0.262 12 H C 2.293 177.603 175.328 -0.030 0.000 0.968 12 H CA 1.226 57.288 56.048 0.024 0.000 1.218 12 H CB 0.801 30.613 29.762 0.083 0.000 1.443 12 H HN 0.495 nan 8.280 nan 0.000 0.478 13 S N -0.160 115.620 115.700 0.133 0.000 2.357 13 S HA -0.096 4.376 4.470 0.003 0.000 0.221 13 S C 2.082 176.700 174.600 0.029 0.000 1.031 13 S CA 1.381 59.663 58.200 0.136 0.000 0.982 13 S CB -0.516 62.775 63.200 0.152 0.000 0.853 13 S HN 0.127 nan 8.310 nan 0.000 0.458 14 T N 2.411 116.941 114.554 -0.039 0.000 2.643 14 T HA 0.006 4.358 4.350 0.003 0.000 0.264 14 T C 0.839 175.353 174.700 -0.309 0.000 1.045 14 T CA 1.361 63.412 62.100 -0.080 0.000 1.155 14 T CB -0.561 68.288 68.868 -0.030 0.000 0.863 14 T HN 0.414 nan 8.240 nan 0.000 0.420 15 N N 0.921 119.386 118.700 -0.391 0.000 2.444 15 N HA 0.138 4.879 4.740 0.003 0.000 0.262 15 N C -1.177 174.003 175.510 -0.549 0.000 0.974 15 N CA -0.165 52.666 53.050 -0.364 0.000 0.933 15 N CB 0.687 39.070 38.487 -0.174 0.000 1.137 15 N HN 0.345 nan 8.380 nan 0.000 0.498 16 H N 0.199 119.268 119.070 -0.001 0.000 2.472 16 H HA 0.297 4.854 4.556 0.003 0.000 0.287 16 H C 0.137 175.459 175.328 -0.010 0.000 1.112 16 H CA -0.313 55.747 56.048 0.021 0.000 1.021 16 H CB 0.409 30.194 29.762 0.039 0.000 1.635 16 H HN 0.394 nan 8.280 nan 0.000 0.559 17 S N -0.342 115.349 115.700 -0.015 0.000 2.663 17 S HA 0.113 4.584 4.470 0.003 0.000 0.243 17 S C 0.368 174.902 174.600 -0.110 0.000 1.009 17 S CA -0.422 57.743 58.200 -0.057 0.000 0.988 17 S CB 0.384 63.530 63.200 -0.091 0.000 0.896 17 S HN 0.070 nan 8.310 nan 0.000 0.502 18 V N 3.892 123.754 119.914 -0.087 0.000 2.242 18 V HA 0.204 4.326 4.120 0.003 0.000 0.242 18 V C 0.447 176.558 176.094 0.028 0.000 1.240 18 V CA 0.069 62.324 62.300 -0.076 0.000 1.211 18 V CB -0.900 30.851 31.823 -0.120 0.000 1.338 18 V HN 0.428 nan 8.190 nan 0.000 0.499 19 N N 2.023 120.614 118.700 -0.181 0.000 2.171 19 N HA 0.166 4.908 4.740 0.003 0.000 0.212 19 N C -0.113 174.816 175.510 -0.968 0.000 1.184 19 N CA 0.139 52.892 53.050 -0.495 0.000 0.888 19 N CB 0.844 39.140 38.487 -0.318 0.000 1.038 19 N HN 0.601 nan 8.380 nan 0.000 0.517 20 D N -0.168 119.896 120.400 -0.560 0.000 2.615 20 D HA 0.441 5.082 4.640 0.003 0.000 0.267 20 D C -1.093 175.193 176.300 -0.024 0.000 1.236 20 D CA -0.478 53.278 54.000 -0.406 0.000 0.839 20 D CB 2.189 42.809 40.800 -0.301 0.000 1.380 20 D HN -0.039 nan 8.370 nan 0.000 0.433 21 I N -1.750 118.831 120.570 0.018 0.000 3.042 21 I HA 0.502 4.673 4.170 0.003 0.000 0.310 21 I C 0.743 176.787 176.117 -0.121 0.000 1.117 21 I CA -0.771 60.519 61.300 -0.017 0.000 1.003 21 I CB 2.046 40.066 38.000 0.033 0.000 1.228 21 I HN 0.091 nan 8.210 nan 0.000 0.443 22 S N 2.423 118.017 115.700 -0.177 0.000 2.368 22 S HA 0.230 4.702 4.470 0.003 0.000 0.224 22 S C 0.633 175.084 174.600 -0.249 0.000 1.029 22 S CA 0.912 58.984 58.200 -0.213 0.000 0.988 22 S CB -0.309 62.758 63.200 -0.222 0.000 0.838 22 S HN 0.477 nan 8.310 nan 0.000 0.462 23 I N 1.336 121.689 120.570 -0.361 0.000 2.447 23 I HA 0.332 4.503 4.170 0.003 0.000 0.287 23 I C -0.463 175.405 176.117 -0.415 0.000 1.023 23 I CA -0.572 60.465 61.300 -0.438 0.000 1.083 23 I CB 1.868 39.471 38.000 -0.662 0.000 1.245 23 I HN -0.144 nan 8.210 nan 0.000 0.434 24 R N 5.648 126.020 120.500 -0.214 0.000 2.609 24 R HA 0.141 4.483 4.340 0.003 0.000 0.271 24 R C -0.844 175.457 176.300 0.002 0.000 1.403 24 R CA -0.340 55.725 56.100 -0.059 0.000 1.138 24 R CB 0.205 30.484 30.300 -0.034 0.000 1.142 24 R HN 0.437 nan 8.270 nan 0.000 0.559 25 W N 1.253 122.631 121.300 0.131 0.000 2.190 25 W HA 0.177 4.839 4.660 0.002 0.000 0.330 25 W C 0.847 177.316 176.519 -0.084 0.000 1.299 25 W CA -0.638 56.678 57.345 -0.049 0.000 1.215 25 W CB 1.125 30.480 29.460 -0.175 0.000 1.147 25 W HN 0.515 nan 8.180 nan 0.000 0.563 26 G N 2.532 111.263 108.800 -0.114 0.000 2.468 26 G HA2 0.465 4.426 3.960 0.003 0.000 0.320 26 G HA3 0.465 4.426 3.960 0.003 0.000 0.320 26 G C -1.203 173.589 174.900 -0.180 0.000 1.137 26 G CA -0.507 44.404 45.100 -0.315 0.000 0.984 26 G HN 0.209 nan 8.290 nan 0.000 0.462 27 V N 4.077 123.992 119.914 0.002 0.000 2.432 27 V HA 0.431 4.552 4.120 0.003 0.000 0.275 27 V C 0.096 176.244 176.094 0.089 0.000 1.043 27 V CA -0.349 61.880 62.300 -0.117 0.000 0.925 27 V CB 1.096 32.727 31.823 -0.319 0.000 0.985 27 V HN 0.590 nan 8.190 nan 0.000 0.466 28 I N 3.945 124.526 120.570 0.018 0.000 2.439 28 I HA 0.562 4.734 4.170 0.003 0.000 0.285 28 I C 0.536 176.601 176.117 -0.086 0.000 1.021 28 I CA -0.303 61.016 61.300 0.031 0.000 1.091 28 I CB 1.968 39.996 38.000 0.047 0.000 1.242 28 I HN 0.704 nan 8.210 nan 0.000 0.439 29 G N 4.908 113.653 108.800 -0.092 0.000 2.384 29 G HA2 0.702 4.663 3.960 0.003 0.000 0.316 29 G HA3 0.702 4.663 3.960 0.003 0.000 0.316 29 G C -0.588 174.192 174.900 -0.200 0.000 1.160 29 G CA -0.342 44.693 45.100 -0.109 0.000 0.936 29 G HN 0.701 nan 8.290 nan 0.000 0.455 30 A N 2.064 124.731 122.820 -0.255 0.000 2.324 30 A HA 0.983 5.305 4.320 0.003 0.000 0.330 30 A C 0.863 178.379 177.584 -0.113 0.000 1.165 30 A CA 0.320 52.138 52.037 -0.366 0.000 0.813 30 A CB 0.749 19.375 19.000 -0.623 0.000 1.197 30 A HN 2.520 nan 8.150 nan 0.000 0.484 31 G N 0.768 109.549 108.800 -0.033 0.000 2.828 31 G HA2 -0.165 3.796 3.960 0.003 0.000 0.463 31 G HA3 -0.165 3.796 3.960 0.003 0.000 0.463 31 G C 0.398 175.308 174.900 0.017 0.000 1.394 31 G CA 0.581 45.710 45.100 0.048 0.000 0.862 31 G HN 0.952 nan 8.290 nan 0.000 0.540 32 Q N -0.479 119.335 119.800 0.023 0.000 2.049 32 Q HA 0.004 4.346 4.340 0.003 0.000 0.198 32 Q C 2.747 178.737 176.000 -0.017 0.000 0.971 32 Q CA 1.998 57.804 55.803 0.005 0.000 0.833 32 Q CB -0.198 28.541 28.738 0.001 0.000 0.896 32 Q HN 0.552 nan 8.270 nan 0.000 0.434 33 K N -0.267 120.123 120.400 -0.018 0.000 2.009 33 K HA -0.144 4.177 4.320 0.003 0.000 0.210 33 K C 1.951 178.536 176.600 -0.025 0.000 1.049 33 K CA 1.750 58.019 56.287 -0.030 0.000 0.929 33 K CB -0.836 31.656 32.500 -0.014 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 G N 1.114 109.904 108.800 -0.018 0.000 2.469 34 G HA2 -0.303 3.659 3.960 0.003 0.000 0.219 34 G HA3 -0.303 3.659 3.960 0.003 0.000 0.219 34 G C 1.400 176.284 174.900 -0.027 0.000 1.150 34 G CA 1.216 46.300 45.100 -0.026 0.000 0.763 34 G HN 0.533 nan 8.290 nan 0.000 0.561 35 N N 0.198 118.879 118.700 -0.032 0.000 2.069 35 N HA -0.107 4.635 4.740 0.003 0.000 0.191 35 N C 2.204 177.701 175.510 -0.021 0.000 1.031 35 N CA 1.144 54.179 53.050 -0.025 0.000 0.852 35 N CB -0.130 38.346 38.487 -0.018 0.000 1.018 35 N HN 0.300 nan 8.380 nan 0.000 0.423 36 K N 1.054 121.434 120.400 -0.033 0.000 2.057 36 K HA -0.092 4.230 4.320 0.003 0.000 0.206 36 K C 1.798 178.362 176.600 -0.060 0.000 1.050 36 K CA 0.964 57.221 56.287 -0.051 0.000 0.935 36 K CB -0.017 32.442 32.500 -0.069 0.000 0.715 36 K HN 0.297 nan 8.250 nan 0.000 0.439 37 E N 0.718 120.893 120.200 -0.040 0.000 2.051 37 E HA -0.172 4.179 4.350 0.003 0.000 0.192 37 E C 2.111 178.749 176.600 0.063 0.000 0.991 37 E CA 0.977 57.358 56.400 -0.031 0.000 0.799 37 E CB -0.122 29.596 29.700 0.030 0.000 0.748 37 E HN 0.298 nan 8.360 nan 0.000 0.449 38 A N 1.684 124.570 122.820 0.110 0.000 1.917 38 A HA -0.281 4.040 4.320 0.003 0.000 0.219 38 A C 1.911 179.551 177.584 0.094 0.000 1.182 38 A CA 2.081 54.211 52.037 0.154 0.000 0.633 38 A CB -0.601 18.434 19.000 0.059 0.000 0.819 38 A HN 0.206 nan 8.150 nan 0.000 0.448 39 D N -0.439 119.964 120.400 0.006 0.000 2.144 39 D HA -0.102 4.540 4.640 0.003 0.000 0.199 39 D C 1.820 178.053 176.300 -0.111 0.000 0.984 39 D CA 1.071 55.048 54.000 -0.038 0.000 0.834 39 D CB -0.180 40.591 40.800 -0.049 0.000 0.955 39 D HN 0.457 nan 8.370 nan 0.000 0.465 40 L N -0.879 120.232 121.223 -0.187 0.000 2.027 40 L HA -0.119 4.222 4.340 0.003 0.000 0.206 40 L C 2.298 178.842 176.870 -0.543 0.000 1.074 40 L CA 0.811 55.416 54.840 -0.392 0.000 0.745 40 L CB -0.496 41.299 42.059 -0.440 0.000 0.898 40 L HN 0.079 nan 8.230 nan 0.000 0.433 41 F N 0.009 119.806 119.950 -0.255 0.000 2.095 41 F HA -0.298 4.231 4.527 0.003 0.000 0.298 41 F C 2.652 178.438 175.800 -0.024 0.000 1.104 41 F CA 1.248 59.174 58.000 -0.123 0.000 1.232 41 F CB -0.560 38.374 39.000 -0.109 0.000 0.987 41 F HN 0.049 nan 8.300 nan 0.000 0.475 42 A N 0.209 123.120 122.820 0.151 0.000 1.986 42 A HA -0.158 4.164 4.320 0.003 0.000 0.220 42 A C 2.452 180.037 177.584 0.003 0.000 1.171 42 A CA 1.809 53.907 52.037 0.101 0.000 0.640 42 A CB -1.621 17.414 19.000 0.057 0.000 0.811 42 A HN 0.444 nan 8.150 nan 0.000 0.451 43 G N -1.835 106.880 108.800 -0.141 0.000 2.443 43 G HA2 0.038 4.000 3.960 0.003 0.000 0.219 43 G HA3 0.038 4.000 3.960 0.003 0.000 0.219 43 G C 0.437 175.253 174.900 -0.139 0.000 1.131 43 G CA 0.240 45.229 45.100 -0.185 0.000 0.775 43 G HN 0.430 nan 8.290 nan 0.000 0.547 44 Y N 1.030 121.302 120.300 -0.046 0.000 2.511 44 Y HA 0.426 4.978 4.550 0.002 0.000 0.332 44 Y C 0.777 176.582 175.900 -0.158 0.000 1.177 44 Y CA -0.283 57.747 58.100 -0.118 0.000 1.422 44 Y CB 0.694 38.997 38.460 -0.260 0.000 1.271 44 Y HN -0.017 nan 8.280 nan 0.000 0.550 45 K N 2.368 122.786 120.400 0.029 0.000 2.444 45 K HA 0.508 4.830 4.320 0.003 0.000 0.252 45 K C -1.029 175.541 176.600 -0.050 0.000 0.993 45 K CA -0.875 55.361 56.287 -0.084 0.000 0.847 45 K CB 1.805 34.307 32.500 0.002 0.000 1.340 45 K HN 0.353 nan 8.250 nan 0.000 0.446 46 F N 0.070 120.099 119.950 0.131 0.000 2.373 46 F HA 0.030 4.559 4.527 0.002 0.000 0.302 46 F C 1.957 177.866 175.800 0.182 0.000 1.247 46 F CA -0.067 58.023 58.000 0.150 0.000 1.169 46 F CB 0.816 39.854 39.000 0.062 0.000 1.309 46 F HN 0.547 nan 8.300 nan 0.000 0.537 47 S N 0.202 116.150 115.700 0.413 0.000 2.382 47 S HA -0.221 4.250 4.470 0.003 0.000 0.228 47 S C 1.663 176.389 174.600 0.210 0.000 1.027 47 S CA 1.606 59.982 58.200 0.293 0.000 0.991 47 S CB -0.600 62.728 63.200 0.214 0.000 0.823 47 S HN 0.712 nan 8.310 nan 0.000 0.469 48 N N 0.656 119.469 118.700 0.188 0.000 2.459 48 N HA 0.104 4.846 4.740 0.003 0.000 0.181 48 N C 1.099 176.686 175.510 0.129 0.000 1.046 48 N CA 1.369 54.495 53.050 0.127 0.000 0.904 48 N CB -0.448 38.088 38.487 0.081 0.000 0.964 48 N HN 0.386 nan 8.380 nan 0.000 0.444 49 G N -2.064 106.836 108.800 0.165 0.000 2.201 49 G HA2 -0.233 3.729 3.960 0.003 0.000 0.212 49 G HA3 -0.233 3.729 3.960 0.003 0.000 0.212 49 G C 0.116 175.085 174.900 0.115 0.000 0.994 49 G CA 0.149 45.320 45.100 0.118 0.000 0.644 49 G HN 0.479 nan 8.290 nan 0.000 0.508 50 T N 2.413 117.071 114.554 0.174 0.000 2.903 50 T HA 0.454 4.805 4.350 0.003 0.000 0.314 50 T C 0.811 175.571 174.700 0.101 0.000 1.078 50 T CA 0.921 63.126 62.100 0.175 0.000 1.114 50 T CB 0.994 70.028 68.868 0.278 0.000 0.987 50 T HN 0.260 nan 8.240 nan 0.000 0.548 51 T N 1.628 116.209 114.554 0.045 0.000 2.907 51 T HA 0.088 4.440 4.350 0.003 0.000 0.298 51 T C 1.382 175.972 174.700 -0.183 0.000 1.017 51 T CA -0.760 61.312 62.100 -0.047 0.000 1.118 51 T CB 0.471 69.349 68.868 0.017 0.000 0.948 51 T HN 0.774 nan 8.240 nan 0.000 0.531 52 C N 1.674 120.710 119.300 -0.440 0.000 2.486 52 C HA 0.118 4.580 4.460 0.003 0.000 0.279 52 C C 0.360 175.035 174.990 -0.526 0.000 1.302 52 C CA -0.025 58.495 59.018 -0.830 0.000 1.720 52 C CB -0.800 26.258 27.740 -1.137 0.000 2.030 52 C HN 0.776 nan 8.230 nan 0.000 0.490 53 Y N 0.448 120.797 120.300 0.081 0.000 2.338 53 Y HA 0.426 4.978 4.550 0.002 0.000 0.333 53 Y C -2.553 173.443 175.900 0.160 0.000 0.968 53 Y CA -3.218 54.974 58.100 0.153 0.000 1.123 53 Y CB -0.029 38.549 38.460 0.197 0.000 1.165 53 Y HN 0.010 nan 8.280 nan 0.000 0.452 54 P HA 0.153 nan 4.420 nan 0.000 0.267 54 P C -0.649 176.909 177.300 0.429 0.000 1.205 54 P CA 0.173 63.471 63.100 0.329 0.000 0.765 54 P CB 0.670 32.620 31.700 0.417 0.000 0.828 55 T N 3.569 118.274 114.554 0.252 0.000 2.921 55 T HA 0.555 4.907 4.350 0.003 0.000 0.297 55 T C -0.413 174.362 174.700 0.125 0.000 1.013 55 T CA -0.548 61.690 62.100 0.231 0.000 0.990 55 T CB 0.809 69.779 68.868 0.170 0.000 1.023 55 T HN 0.112 nan 8.240 nan 0.000 0.447 56 L N 1.876 123.196 121.223 0.161 0.000 2.342 56 L HA 0.883 5.225 4.340 0.003 0.000 0.271 56 L C -0.099 176.791 176.870 0.033 0.000 1.008 56 L CA -1.226 53.655 54.840 0.069 0.000 0.818 56 L CB 1.803 43.915 42.059 0.088 0.000 1.296 56 L HN 0.786 nan 8.230 nan 0.000 0.427 57 A N 2.408 125.225 122.820 -0.004 0.000 2.331 57 A HA 0.783 5.104 4.320 0.003 0.000 0.320 57 A C -0.967 176.586 177.584 -0.052 0.000 1.138 57 A CA -0.479 51.537 52.037 -0.035 0.000 0.790 57 A CB 1.494 20.482 19.000 -0.020 0.000 1.206 57 A HN 0.375 nan 8.150 nan 0.000 0.470 58 V N 3.669 123.507 119.914 -0.126 0.000 2.540 58 V HA 0.599 4.720 4.120 0.003 0.000 0.302 58 V C -0.296 175.782 176.094 -0.027 0.000 1.035 58 V CA -0.622 61.611 62.300 -0.111 0.000 0.873 58 V CB 1.760 33.307 31.823 -0.460 0.000 0.992 58 V HN 1.001 nan 8.190 nan 0.000 0.428 59 N N 1.291 120.098 118.700 0.179 0.000 3.243 59 N HA 0.354 5.096 4.740 0.003 0.000 0.280 59 N C 0.264 176.031 175.510 0.429 0.000 1.545 59 N CA -0.635 52.578 53.050 0.272 0.000 0.854 59 N CB 1.625 40.220 38.487 0.180 0.000 1.612 59 N HN 0.415 nan 8.380 nan 0.000 0.577 60 F N 1.213 121.320 119.950 0.262 0.000 2.113 60 F HA 0.282 4.810 4.527 0.002 0.000 0.297 60 F C 0.809 176.752 175.800 0.240 0.000 1.103 60 F CA 1.334 59.490 58.000 0.260 0.000 1.248 60 F CB 0.130 39.241 39.000 0.185 0.000 0.999 60 F HN 0.480 nan 8.300 nan 0.000 0.475 61 A N -0.337 122.712 122.820 0.383 0.000 2.374 61 A HA 0.284 4.606 4.320 0.003 0.000 0.305 61 A C 0.914 178.520 177.584 0.037 0.000 1.053 61 A CA -0.282 51.906 52.037 0.250 0.000 0.726 61 A CB 0.971 20.177 19.000 0.344 0.000 1.229 61 A HN 0.383 nan 8.150 nan 0.000 0.431 62 E N 1.613 121.678 120.200 -0.224 0.000 2.246 62 E HA -0.332 4.020 4.350 0.003 0.000 0.232 62 E C 1.767 178.267 176.600 -0.166 0.000 1.087 62 E CA 2.724 58.874 56.400 -0.416 0.000 0.964 62 E CB -0.110 29.401 29.700 -0.316 0.000 0.827 62 E HN 0.767 nan 8.360 nan 0.000 0.476 63 S N 0.524 116.193 115.700 -0.053 0.000 2.359 63 S HA -0.221 4.251 4.470 0.003 0.000 0.223 63 S C 1.588 176.190 174.600 0.004 0.000 1.039 63 S CA 1.613 59.807 58.200 -0.010 0.000 1.042 63 S CB -0.540 62.687 63.200 0.044 0.000 0.915 63 S HN 0.352 nan 8.310 nan 0.000 0.439 64 D N 0.642 121.070 120.400 0.047 0.000 2.190 64 D HA -0.046 4.595 4.640 0.003 0.000 0.200 64 D C 1.544 177.859 176.300 0.025 0.000 0.992 64 D CA 1.071 55.106 54.000 0.058 0.000 0.854 64 D CB -0.140 40.724 40.800 0.107 0.000 0.936 64 D HN 0.306 nan 8.370 nan 0.000 0.462 65 M N -0.357 119.234 119.600 -0.014 0.000 2.431 65 M HA 0.181 4.663 4.480 0.003 0.000 0.237 65 M C 1.185 177.439 176.300 -0.077 0.000 1.130 65 M CA -0.032 55.248 55.300 -0.033 0.000 1.002 65 M CB 0.364 32.941 32.600 -0.039 0.000 1.524 65 M HN 0.072 nan 8.290 nan 0.000 0.482 66 M N -2.401 117.118 119.600 -0.134 0.000 2.561 66 M HA 0.102 4.583 4.480 0.003 0.000 0.238 66 M C 0.264 176.298 176.300 -0.443 0.000 1.131 66 M CA 1.137 56.270 55.300 -0.279 0.000 1.046 66 M CB -0.195 32.201 32.600 -0.341 0.000 1.532 66 M HN 0.100 nan 8.290 nan 0.000 0.497 67 H N 0.675 119.722 119.070 -0.038 0.000 2.486 67 H HA 0.385 4.942 4.556 0.002 0.000 0.284 67 H C -0.280 175.024 175.328 -0.041 0.000 1.103 67 H CA -0.468 55.557 56.048 -0.039 0.000 1.089 67 H CB 0.376 30.113 29.762 -0.042 0.000 1.603 67 H HN 0.249 nan 8.280 nan 0.000 0.557 68 L N 1.050 122.280 121.223 0.012 0.000 2.464 68 L HA 0.021 4.363 4.340 0.003 0.000 0.264 68 L C 1.497 178.361 176.870 -0.011 0.000 1.199 68 L CA 0.790 55.627 54.840 -0.005 0.000 0.818 68 L CB 0.889 42.935 42.059 -0.022 0.000 1.102 68 L HN 0.226 nan 8.230 nan 0.000 0.473 69 Q N 0.584 120.373 119.800 -0.018 0.000 2.404 69 Q HA 0.176 4.517 4.340 0.003 0.000 0.262 69 Q C 0.550 176.533 176.000 -0.028 0.000 0.846 69 Q CA 0.379 56.169 55.803 -0.021 0.000 0.978 69 Q CB 0.612 29.337 28.738 -0.023 0.000 1.156 69 Q HN 0.741 nan 8.270 nan 0.000 0.548 70 N N 0.009 118.688 118.700 -0.035 0.000 2.184 70 N HA 0.236 4.978 4.740 0.003 0.000 0.206 70 N C -0.234 175.266 175.510 -0.018 0.000 1.151 70 N CA 0.031 53.062 53.050 -0.032 0.000 0.878 70 N CB 1.271 39.726 38.487 -0.053 0.000 1.014 70 N HN 0.017 nan 8.380 nan 0.000 0.512 71 I N 1.891 122.450 120.570 -0.017 0.000 2.306 71 I HA 0.247 4.419 4.170 0.003 0.000 0.288 71 I C -0.077 176.028 176.117 -0.020 0.000 1.036 71 I CA -0.701 60.592 61.300 -0.011 0.000 1.221 71 I CB 0.945 38.940 38.000 -0.008 0.000 1.385 71 I HN -0.034 nan 8.210 nan 0.000 0.472 72 I N 6.706 127.265 120.570 -0.018 0.000 2.880 72 I HA -0.115 4.057 4.170 0.003 0.000 0.296 72 I C 1.705 177.804 176.117 -0.030 0.000 1.220 72 I CA 0.517 61.803 61.300 -0.023 0.000 1.435 72 I CB 0.477 38.465 38.000 -0.019 0.000 1.339 72 I HN 0.627 nan 8.210 nan 0.000 0.583 73 K N 3.582 123.961 120.400 -0.036 0.000 2.113 73 K HA -0.264 4.057 4.320 0.003 0.000 0.208 73 K C 1.815 178.393 176.600 -0.037 0.000 1.047 73 K CA 1.863 58.125 56.287 -0.043 0.000 0.928 73 K CB -0.116 32.356 32.500 -0.047 0.000 0.716 73 K HN 0.627 nan 8.250 nan 0.000 0.446 74 E N 0.910 121.090 120.200 -0.033 0.000 2.130 74 E HA -0.220 4.132 4.350 0.003 0.000 0.196 74 E C 0.730 177.308 176.600 -0.038 0.000 0.998 74 E CA 1.535 57.915 56.400 -0.033 0.000 0.806 74 E CB 0.126 29.807 29.700 -0.031 0.000 0.738 74 E HN 0.255 nan 8.360 nan 0.000 0.459 75 D N -0.027 120.351 120.400 -0.037 0.000 2.328 75 D HA 0.006 4.648 4.640 0.003 0.000 0.226 75 D C -0.120 176.162 176.300 -0.029 0.000 1.066 75 D CA 0.287 54.264 54.000 -0.039 0.000 0.861 75 D CB 0.060 40.839 40.800 -0.035 0.000 0.912 75 D HN 0.108 nan 8.370 nan 0.000 0.521 76 R N 0.965 121.449 120.500 -0.028 0.000 2.287 76 R HA 0.396 4.737 4.340 0.003 0.000 0.327 76 R C -0.137 176.159 176.300 -0.006 0.000 1.109 76 R CA -0.313 55.774 56.100 -0.021 0.000 1.013 76 R CB 0.741 31.019 30.300 -0.036 0.000 1.126 76 R HN -0.067 nan 8.270 nan 0.000 0.503 77 I N 4.829 125.390 120.570 -0.016 0.000 2.312 77 I HA 0.096 4.268 4.170 0.003 0.000 0.291 77 I C 0.563 176.641 176.117 -0.064 0.000 1.031 77 I CA -0.396 60.856 61.300 -0.080 0.000 1.293 77 I CB 0.349 38.301 38.000 -0.081 0.000 1.403 77 I HN 0.536 nan 8.210 nan 0.000 0.484 78 H N 5.759 124.648 119.070 -0.302 0.000 2.569 78 H HA 0.470 5.027 4.556 0.003 0.000 0.357 78 H C -1.726 173.312 175.328 -0.483 0.000 1.153 78 H CA -1.399 54.514 56.048 -0.225 0.000 1.193 78 H CB 1.423 31.122 29.762 -0.106 0.000 1.602 78 H HN 0.322 nan 8.280 nan 0.000 0.523 79 F N 1.420 121.300 119.950 -0.117 0.000 2.443 79 F HA 0.162 4.691 4.527 0.003 0.000 0.369 79 F C -0.140 175.488 175.800 -0.288 0.000 1.090 79 F CA -0.803 57.020 58.000 -0.295 0.000 1.129 79 F CB 0.646 39.575 39.000 -0.118 0.000 1.367 79 F HN 0.536 nan 8.300 nan 0.000 0.465 80 D N 1.511 121.804 120.400 -0.178 0.000 2.795 80 D HA 0.114 4.755 4.640 0.003 0.000 0.221 80 D C 0.898 177.040 176.300 -0.263 0.000 1.108 80 D CA 1.300 55.193 54.000 -0.178 0.000 0.832 80 D CB 0.861 41.634 40.800 -0.045 0.000 1.183 80 D HN 0.639 nan 8.370 nan 0.000 0.503 81 G N 1.835 110.251 108.800 -0.639 0.000 3.380 81 G HA2 0.497 4.458 3.960 0.003 0.000 0.188 81 G HA3 0.497 4.458 3.960 0.003 0.000 0.188 81 G C -0.101 174.776 174.900 -0.039 0.000 1.892 81 G CA -0.312 44.537 45.100 -0.418 0.000 0.912 81 G HN 0.392 nan 8.290 nan 0.000 0.609 86 A N 0.944 123.786 122.820 0.035 0.000 2.488 86 A HA 0.536 4.858 4.320 0.003 0.000 0.249 86 A C 0.352 177.934 177.584 -0.004 0.000 1.083 86 A CA -0.075 51.966 52.037 0.007 0.000 0.768 86 A CB -0.161 18.845 19.000 0.010 0.000 1.017 86 A HN 0.616 nan 8.150 nan 0.000 0.496 87 R N 2.527 122.986 120.500 -0.068 0.000 2.419 87 R HA 0.275 4.617 4.340 0.003 0.000 0.305 87 R C -0.415 175.865 176.300 -0.034 0.000 1.242 87 R CA 0.267 56.300 56.100 -0.112 0.000 1.105 87 R CB -0.075 30.076 30.300 -0.248 0.000 1.116 87 R HN 0.850 nan 8.270 nan 0.000 0.523 88 T N -1.077 113.486 114.554 0.015 0.000 2.896 88 T HA 0.295 4.646 4.350 0.003 0.000 0.297 88 T C -2.313 172.415 174.700 0.048 0.000 1.108 88 T CA -2.054 60.062 62.100 0.027 0.000 1.004 88 T CB 2.445 71.326 68.868 0.021 0.000 1.159 88 T HN -0.021 nan 8.240 nan 0.000 0.499 89 P HA -0.157 nan 4.420 nan 0.000 0.216 89 P C 1.696 179.017 177.300 0.035 0.000 1.150 89 P CA 1.460 64.590 63.100 0.049 0.000 0.843 89 P CB -0.054 31.672 31.700 0.043 0.000 0.787 90 S N -1.152 114.566 115.700 0.029 0.000 2.377 90 S HA -0.065 4.407 4.470 0.003 0.000 0.223 90 S C 2.034 176.647 174.600 0.021 0.000 1.030 90 S CA 0.746 58.958 58.200 0.019 0.000 0.970 90 S CB -1.517 61.693 63.200 0.016 0.000 0.830 90 S HN 0.010 nan 8.310 nan 0.000 0.473 91 V N 1.667 121.601 119.914 0.034 0.000 3.217 91 V HA 0.025 4.147 4.120 0.003 0.000 0.264 91 V C 1.963 178.095 176.094 0.063 0.000 1.135 91 V CA 0.729 63.054 62.300 0.041 0.000 1.142 91 V CB -0.247 31.607 31.823 0.050 0.000 0.754 91 V HN 0.400 nan 8.190 nan 0.000 0.484 92 V N -0.219 119.743 119.914 0.079 0.000 2.302 92 V HA -0.181 3.941 4.120 0.003 0.000 0.243 92 V C 2.546 178.669 176.094 0.049 0.000 1.036 92 V CA 2.526 64.889 62.300 0.105 0.000 1.020 92 V CB -0.703 31.201 31.823 0.134 0.000 0.657 92 V HN 0.613 nan 8.190 nan 0.000 0.453 93 T N -0.025 114.523 114.554 -0.010 0.000 2.653 93 T HA -0.271 4.081 4.350 0.003 0.000 0.268 93 T C 1.377 176.087 174.700 0.017 0.000 1.035 93 T CA 2.071 64.141 62.100 -0.050 0.000 1.154 93 T CB -0.444 68.387 68.868 -0.062 0.000 0.862 93 T HN 0.409 nan 8.240 nan 0.000 0.441 94 D N 0.210 120.611 120.400 0.001 0.000 2.352 94 D HA 0.102 4.744 4.640 0.003 0.000 0.232 94 D C 1.231 177.487 176.300 -0.074 0.000 1.055 94 D CA 0.083 54.069 54.000 -0.024 0.000 0.891 94 D CB -0.174 40.612 40.800 -0.024 0.000 0.897 94 D HN 0.185 nan 8.370 nan 0.000 0.529 95 L N -0.935 120.228 121.223 -0.100 0.000 2.558 95 L HA 0.135 4.476 4.340 0.003 0.000 0.225 95 L C 0.464 176.996 176.870 -0.563 0.000 1.128 95 L CA 0.626 55.272 54.840 -0.323 0.000 0.868 95 L CB 0.025 41.892 42.059 -0.319 0.000 1.006 95 L HN -0.011 nan 8.230 nan 0.000 0.454 96 F N -1.303 118.536 119.950 -0.185 0.000 2.923 96 F HA 0.333 4.861 4.527 0.002 0.000 0.314 96 F C -0.103 175.602 175.800 -0.158 0.000 1.196 96 F CA -0.693 57.194 58.000 -0.190 0.000 1.320 96 F CB 0.232 39.049 39.000 -0.305 0.000 0.953 96 F HN -0.117 nan 8.300 nan 0.000 0.505 97 D N -0.434 119.937 120.400 -0.048 0.000 2.470 97 D HA 0.266 4.907 4.640 0.003 0.000 0.233 97 D C -2.236 174.020 176.300 -0.074 0.000 1.372 97 D CA -1.552 52.423 54.000 -0.043 0.000 0.994 97 D CB 1.984 42.764 40.800 -0.032 0.000 1.377 97 D HN -0.224 nan 8.370 nan 0.000 0.586 98 P HA -0.080 nan 4.420 nan 0.000 0.231 98 P C 0.866 178.130 177.300 -0.060 0.000 1.158 98 P CA 0.502 63.558 63.100 -0.073 0.000 0.763 98 P CB 0.270 31.939 31.700 -0.052 0.000 0.805 99 E N -0.995 119.176 120.200 -0.048 0.000 2.393 99 E HA -0.140 4.211 4.350 0.003 0.000 0.201 99 E C 0.710 177.281 176.600 -0.048 0.000 1.025 99 E CA 1.452 57.828 56.400 -0.040 0.000 0.856 99 E CB 0.026 29.708 29.700 -0.030 0.000 0.771 99 E HN 0.253 nan 8.360 nan 0.000 0.526 100 T N -1.676 112.837 114.554 -0.069 0.000 3.358 100 T HA 0.117 4.469 4.350 0.003 0.000 0.263 100 T C 0.295 174.928 174.700 -0.111 0.000 0.998 100 T CA -0.493 61.560 62.100 -0.078 0.000 1.130 100 T CB 0.142 68.965 68.868 -0.076 0.000 1.165 100 T HN -0.064 nan 8.240 nan 0.000 0.426 101 N N 2.935 121.538 118.700 -0.162 0.000 2.419 101 N HA 0.204 4.945 4.740 0.003 0.000 0.264 101 N C -2.040 173.352 175.510 -0.197 0.000 1.031 101 N CA -1.459 51.453 53.050 -0.229 0.000 0.951 101 N CB 2.024 40.273 38.487 -0.397 0.000 1.101 101 N HN 0.160 nan 8.380 nan 0.000 0.488 102 P HA -0.081 nan 4.420 nan 0.000 0.225 102 P C 0.238 177.447 177.300 -0.152 0.000 1.148 102 P CA 1.082 64.108 63.100 -0.124 0.000 0.779 102 P CB 0.371 32.014 31.700 -0.094 0.000 0.780 103 N N -0.189 118.358 118.700 -0.256 0.000 2.449 103 N HA 0.055 4.796 4.740 0.003 0.000 0.191 103 N C 1.575 176.880 175.510 -0.341 0.000 1.161 103 N CA 0.525 53.380 53.050 -0.324 0.000 0.863 103 N CB -0.622 37.528 38.487 -0.561 0.000 0.980 103 N HN 0.127 nan 8.380 nan 0.000 0.458 104 A N 2.240 124.900 122.820 -0.266 0.000 1.855 104 A HA -0.184 4.137 4.320 0.003 0.000 0.215 104 A C 2.002 179.581 177.584 -0.007 0.000 1.191 104 A CA 1.495 53.427 52.037 -0.175 0.000 0.613 104 A CB -0.603 18.318 19.000 -0.133 0.000 0.829 104 A HN 0.476 nan 8.150 nan 0.000 0.442 105 N N 0.448 119.148 118.700 -0.000 0.000 2.443 105 N HA -0.039 4.703 4.740 0.003 0.000 0.184 105 N C 1.482 177.043 175.510 0.085 0.000 1.037 105 N CA 1.738 54.816 53.050 0.047 0.000 0.896 105 N CB -0.820 37.683 38.487 0.026 0.000 0.959 105 N HN 0.357 nan 8.380 nan 0.000 0.442 106 G N -0.069 108.787 108.800 0.093 0.000 2.471 106 G HA2 -0.124 3.838 3.960 0.003 0.000 0.211 106 G HA3 -0.124 3.838 3.960 0.003 0.000 0.211 106 G C 1.082 176.132 174.900 0.250 0.000 1.194 106 G CA 0.173 45.361 45.100 0.146 0.000 0.816 106 G HN 0.121 nan 8.290 nan 0.000 0.545 107 Y N 0.923 121.239 120.300 0.026 0.000 2.062 107 Y HA -0.146 4.406 4.550 0.003 0.000 0.276 107 Y C 2.806 178.849 175.900 0.239 0.000 1.189 107 Y CA 1.105 59.246 58.100 0.069 0.000 1.130 107 Y CB -0.730 37.546 38.460 -0.307 0.000 0.959 107 Y HN 0.058 nan 8.280 nan 0.000 0.499 108 L N -0.569 120.865 121.223 0.351 0.000 2.093 108 L HA -0.199 4.143 4.340 0.003 0.000 0.208 108 L C 1.437 178.478 176.870 0.285 0.000 1.085 108 L CA 1.357 56.381 54.840 0.307 0.000 0.755 108 L CB -0.361 41.812 42.059 0.189 0.000 0.904 108 L HN 0.160 nan 8.230 nan 0.000 0.435 109 D N -0.701 119.838 120.400 0.232 0.000 2.349 109 D HA -0.089 4.553 4.640 0.003 0.000 0.224 109 D C 1.747 178.155 176.300 0.179 0.000 1.029 109 D CA 0.466 54.579 54.000 0.189 0.000 0.879 109 D CB 0.427 41.304 40.800 0.128 0.000 0.906 109 D HN 0.289 nan 8.370 nan 0.000 0.528 110 K N 0.371 120.908 120.400 0.227 0.000 2.121 110 K HA 0.057 4.379 4.320 0.003 0.000 0.203 110 K C 2.082 178.829 176.600 0.245 0.000 1.041 110 K CA -0.163 56.239 56.287 0.192 0.000 0.969 110 K CB 0.125 32.724 32.500 0.165 0.000 0.799 110 K HN 0.009 nan 8.250 nan 0.000 0.456 111 L N 1.304 122.767 121.223 0.399 0.000 2.021 111 L HA -0.237 4.105 4.340 0.003 0.000 0.215 111 L C 2.386 179.462 176.870 0.343 0.000 1.074 111 L CA 2.011 57.115 54.840 0.441 0.000 0.760 111 L CB -0.581 41.733 42.059 0.425 0.000 0.889 111 L HN 0.341 nan 8.230 nan 0.000 0.433 112 A N -1.040 121.994 122.820 0.357 0.000 1.972 112 A HA -0.264 4.058 4.320 0.003 0.000 0.219 112 A C 2.007 179.637 177.584 0.076 0.000 1.169 112 A CA 1.687 53.827 52.037 0.172 0.000 0.635 112 A CB -0.406 18.649 19.000 0.091 0.000 0.810 112 A HN 0.657 nan 8.150 nan 0.000 0.446 113 Q N -1.135 118.725 119.800 0.100 0.000 2.425 113 Q HA 0.005 4.346 4.340 0.003 0.000 0.204 113 Q C 1.161 177.193 176.000 0.053 0.000 0.933 113 Q CA 0.390 56.229 55.803 0.060 0.000 0.939 113 Q CB 0.241 29.009 28.738 0.052 0.000 1.044 113 Q HN 0.537 nan 8.270 nan 0.000 0.513 114 E N -0.033 120.216 120.200 0.082 0.000 2.400 114 E HA -0.031 4.321 4.350 0.003 0.000 0.195 114 E C 1.435 178.072 176.600 0.063 0.000 1.012 114 E CA 0.274 56.705 56.400 0.051 0.000 0.875 114 E CB 0.388 30.125 29.700 0.062 0.000 0.859 114 E HN 0.216 nan 8.360 nan 0.000 0.498 115 L N 0.283 121.590 121.223 0.141 0.000 2.131 115 L HA 0.039 4.381 4.340 0.003 0.000 0.206 115 L C 2.217 179.197 176.870 0.183 0.000 1.087 115 L CA 1.594 56.573 54.840 0.231 0.000 0.767 115 L CB -1.014 41.153 42.059 0.179 0.000 0.917 115 L HN 0.123 nan 8.230 nan 0.000 0.441 116 G N -1.045 107.807 108.800 0.087 0.000 2.433 116 G HA2 -0.300 3.662 3.960 0.003 0.000 0.216 116 G HA3 -0.300 3.662 3.960 0.003 0.000 0.216 116 G C 1.821 176.746 174.900 0.041 0.000 1.186 116 G CA 0.757 45.896 45.100 0.064 0.000 0.779 116 G HN 0.303 nan 8.290 nan 0.000 0.543 117 R N 0.139 120.641 120.500 0.003 0.000 2.081 117 R HA -0.067 4.274 4.340 0.003 0.000 0.235 117 R C 2.368 178.616 176.300 -0.087 0.000 1.131 117 R CA 1.812 57.892 56.100 -0.032 0.000 0.960 117 R CB -0.132 30.145 30.300 -0.039 0.000 0.856 117 R HN 0.265 nan 8.270 nan 0.000 0.436 118 K N -0.758 119.518 120.400 -0.208 0.000 2.284 118 K HA 0.069 4.391 4.320 0.003 0.000 0.198 118 K C 0.759 177.095 176.600 -0.440 0.000 1.048 118 K CA 0.932 56.965 56.287 -0.424 0.000 0.987 118 K CB 0.334 32.404 32.500 -0.716 0.000 0.800 118 K HN 0.198 nan 8.250 nan 0.000 0.486 119 F N 0.158 120.184 119.950 0.127 0.000 2.654 119 F HA 0.236 4.764 4.527 0.002 0.000 0.303 119 F C 0.327 176.177 175.800 0.083 0.000 1.099 119 F CA -0.567 57.504 58.000 0.119 0.000 1.270 119 F CB 0.993 40.118 39.000 0.209 0.000 1.024 119 F HN -0.152 nan 8.300 nan 0.000 0.548 120 T N -2.558 112.100 114.554 0.174 0.000 2.900 120 T HA 0.418 4.770 4.350 0.003 0.000 0.295 120 T C -0.255 174.485 174.700 0.067 0.000 1.044 120 T CA -0.889 61.280 62.100 0.116 0.000 0.995 120 T CB 1.918 70.847 68.868 0.102 0.000 1.072 120 T HN -0.199 nan 8.240 nan 0.000 0.473 121 N N 1.264 119.997 118.700 0.054 0.000 2.263 121 N HA 0.183 4.924 4.740 0.003 0.000 0.239 121 N C 1.362 176.888 175.510 0.026 0.000 1.317 121 N CA -0.425 52.646 53.050 0.036 0.000 0.909 121 N CB 0.305 38.810 38.487 0.030 0.000 1.171 121 N HN 0.809 nan 8.380 nan 0.000 0.492 122 E N 0.512 120.724 120.200 0.019 0.000 2.051 122 E HA -0.196 4.156 4.350 0.003 0.000 0.192 122 E C 1.141 177.749 176.600 0.014 0.000 0.991 122 E CA 1.175 57.584 56.400 0.014 0.000 0.799 122 E CB 0.044 29.750 29.700 0.010 0.000 0.748 122 E HN 0.461 nan 8.360 nan 0.000 0.449 123 E N -0.911 119.298 120.200 0.015 0.000 2.086 123 E HA -0.219 4.132 4.350 0.003 0.000 0.205 123 E C 1.496 178.106 176.600 0.016 0.000 1.027 123 E CA 1.841 58.249 56.400 0.013 0.000 0.830 123 E CB -0.210 29.497 29.700 0.013 0.000 0.751 123 E HN 0.438 nan 8.360 nan 0.000 0.456 124 G N -0.838 107.975 108.800 0.022 0.000 2.813 124 G HA2 -0.161 3.800 3.960 0.003 0.000 0.194 124 G HA3 -0.161 3.800 3.960 0.003 0.000 0.194 124 G C -0.469 174.452 174.900 0.034 0.000 1.010 124 G CA -0.123 44.992 45.100 0.026 0.000 0.771 124 G HN 0.251 nan 8.290 nan 0.000 0.485 125 E N 0.812 121.031 120.200 0.032 0.000 2.354 125 E HA 0.501 4.853 4.350 0.003 0.000 0.269 125 E C 0.299 176.929 176.600 0.051 0.000 1.036 125 E CA -0.460 55.961 56.400 0.035 0.000 0.876 125 E CB 2.655 32.369 29.700 0.024 0.000 1.009 125 E HN 0.160 nan 8.360 nan 0.000 0.416 126 V N 3.924 123.873 119.914 0.058 0.000 2.740 126 V HA -0.003 4.118 4.120 0.003 0.000 0.303 126 V C 0.606 176.733 176.094 0.054 0.000 1.054 126 V CA 0.311 62.658 62.300 0.078 0.000 1.106 126 V CB 0.215 32.083 31.823 0.075 0.000 0.957 126 V HN 0.655 nan 8.190 nan 0.000 0.486 127 I N 4.761 125.378 120.570 0.078 0.000 3.850 127 I HA 0.534 4.706 4.170 0.003 0.000 0.333 127 I C -0.387 175.747 176.117 0.028 0.000 1.511 127 I CA -0.013 61.322 61.300 0.059 0.000 1.199 127 I CB 0.396 38.448 38.000 0.087 0.000 1.217 127 I HN 0.264 nan 8.210 nan 0.000 0.423 128 V N 1.021 120.909 119.914 -0.044 0.000 2.817 128 V HA 0.221 4.342 4.120 0.003 0.000 0.303 128 V C -0.155 175.823 176.094 -0.193 0.000 1.151 128 V CA -0.399 61.809 62.300 -0.153 0.000 0.929 128 V CB 2.499 34.118 31.823 -0.340 0.000 1.030 128 V HN 0.179 nan 8.190 nan 0.000 0.427 129 D N 2.152 122.452 120.400 -0.167 0.000 2.162 129 D HA 0.035 4.677 4.640 0.003 0.000 0.205 129 D C 0.657 176.872 176.300 -0.141 0.000 0.964 129 D CA 1.005 54.924 54.000 -0.135 0.000 0.847 129 D CB 0.555 41.279 40.800 -0.127 0.000 0.988 129 D HN 0.756 nan 8.370 nan 0.000 0.480 130 Q N -1.112 118.588 119.800 -0.167 0.000 2.482 130 Q HA 0.365 4.707 4.340 0.003 0.000 0.286 130 Q C -1.658 174.207 176.000 -0.225 0.000 1.007 130 Q CA -0.786 54.943 55.803 -0.124 0.000 0.801 130 Q CB 1.031 29.794 28.738 0.041 0.000 1.455 130 Q HN -0.172 nan 8.270 nan 0.000 0.398 131 F N 1.027 120.907 119.950 -0.117 0.000 2.394 131 F HA 0.458 4.986 4.527 0.003 0.000 0.340 131 F C -0.133 175.512 175.800 -0.258 0.000 1.105 131 F CA -0.729 57.129 58.000 -0.237 0.000 1.124 131 F CB 1.363 40.160 39.000 -0.339 0.000 1.145 131 F HN 0.358 nan 8.300 nan 0.000 0.505 132 L N 5.363 126.481 121.223 -0.174 0.000 2.294 132 L HA 0.509 4.850 4.340 0.003 0.000 0.283 132 L C -0.908 175.801 176.870 -0.270 0.000 1.015 132 L CA -0.431 54.175 54.840 -0.390 0.000 0.831 132 L CB 0.810 42.345 42.059 -0.874 0.000 1.217 132 L HN 0.573 nan 8.230 nan 0.000 0.420 133 I N 4.034 124.479 120.570 -0.209 0.000 2.328 133 I HA 0.230 4.402 4.170 0.003 0.000 0.287 133 I C -0.289 175.755 176.117 -0.123 0.000 1.012 133 I CA -0.459 60.751 61.300 -0.150 0.000 1.195 133 I CB 1.385 39.307 38.000 -0.130 0.000 1.350 133 I HN 0.543 nan 8.210 nan 0.000 0.464 134 C N 7.581 126.819 119.300 -0.104 0.000 2.369 134 C HA 0.647 5.109 4.460 0.003 0.000 0.358 134 C C 0.247 175.216 174.990 -0.035 0.000 1.274 134 C CA -0.483 58.503 59.018 -0.053 0.000 1.935 134 C CB -0.239 27.492 27.740 -0.016 0.000 2.431 134 C HN 0.581 nan 8.230 nan 0.000 0.545 135 L N 2.278 123.498 121.223 -0.004 0.000 2.393 135 L HA 0.709 5.050 4.340 0.003 0.000 0.260 135 L C 0.309 177.198 176.870 0.033 0.000 1.002 135 L CA -0.351 54.501 54.840 0.020 0.000 0.818 135 L CB 1.909 43.993 42.059 0.041 0.000 1.369 135 L HN 0.800 nan 8.230 nan 0.000 0.412 136 G N 1.169 109.994 108.800 0.041 0.000 2.603 136 G HA2 0.601 4.563 3.960 0.003 0.000 0.324 136 G HA3 0.601 4.563 3.960 0.003 0.000 0.324 136 G C -0.170 174.767 174.900 0.061 0.000 1.178 136 G CA -0.279 44.850 45.100 0.049 0.000 1.023 136 G HN 0.711 nan 8.290 nan 0.000 0.482 137 A N 1.480 124.340 122.820 0.068 0.000 2.511 137 A HA 0.637 4.958 4.320 0.003 0.000 0.242 137 A C 1.473 179.096 177.584 0.064 0.000 1.069 137 A CA 1.052 53.132 52.037 0.071 0.000 0.763 137 A CB 0.354 19.401 19.000 0.079 0.000 1.001 137 A HN 2.163 nan 8.150 nan 0.000 0.498 138 G N 1.507 110.343 108.800 0.059 0.000 3.033 138 G HA2 0.096 4.058 3.960 0.003 0.000 0.196 138 G HA3 0.096 4.058 3.960 0.003 0.000 0.196 138 G C 0.866 175.793 174.900 0.044 0.000 1.078 138 G CA 0.251 45.380 45.100 0.048 0.000 0.805 138 G HN 1.772 nan 8.290 nan 0.000 0.472 139 G N 0.105 108.934 108.800 0.049 0.000 2.621 139 G HA2 0.541 4.503 3.960 0.003 0.000 0.271 139 G HA3 0.541 4.503 3.960 0.003 0.000 0.271 139 G C 1.260 176.192 174.900 0.053 0.000 1.236 139 G CA 0.509 45.635 45.100 0.044 0.000 0.958 139 G HN 1.172 nan 8.290 nan 0.000 0.512 140 G N -1.385 107.442 108.800 0.046 0.000 2.499 140 G HA2 -0.066 3.896 3.960 0.003 0.000 0.213 140 G HA3 -0.066 3.896 3.960 0.003 0.000 0.213 140 G C 1.722 176.697 174.900 0.125 0.000 1.230 140 G CA 1.204 46.342 45.100 0.062 0.000 0.813 140 G HN 0.477 nan 8.290 nan 0.000 0.542 141 V N 1.793 121.805 119.914 0.163 0.000 2.287 141 V HA -0.108 4.014 4.120 0.003 0.000 0.248 141 V C 3.134 179.434 176.094 0.343 0.000 1.053 141 V CA 2.261 64.742 62.300 0.302 0.000 1.027 141 V CB -1.167 30.846 31.823 0.316 0.000 0.646 141 V HN 0.452 nan 8.190 nan 0.000 0.447 142 G N -0.407 108.522 108.800 0.214 0.000 2.453 142 G HA2 -0.240 3.721 3.960 0.003 0.000 0.215 142 G HA3 -0.240 3.721 3.960 0.003 0.000 0.215 142 G C 1.694 176.705 174.900 0.186 0.000 1.201 142 G CA 1.516 46.725 45.100 0.181 0.000 0.784 142 G HN 0.470 nan 8.290 nan 0.000 0.545 143 T N 1.054 115.687 114.554 0.133 0.000 2.759 143 T HA -0.045 4.306 4.350 0.003 0.000 0.269 143 T C 2.435 177.193 174.700 0.098 0.000 1.042 143 T CA 1.455 63.616 62.100 0.102 0.000 1.140 143 T CB -0.533 68.381 68.868 0.077 0.000 0.864 143 T HN 0.365 nan 8.240 nan 0.000 0.455 144 G N 0.050 108.917 108.800 0.111 0.000 2.433 144 G HA2 -0.187 3.774 3.960 0.003 0.000 0.216 144 G HA3 -0.187 3.774 3.960 0.003 0.000 0.216 144 G C 1.248 176.142 174.900 -0.010 0.000 1.186 144 G CA 0.448 45.576 45.100 0.047 0.000 0.779 144 G HN 0.503 nan 8.290 nan 0.000 0.543 145 W N 1.274 122.567 121.300 -0.013 0.000 2.305 145 W HA -0.065 4.597 4.660 0.003 0.000 0.308 145 W C 2.796 179.266 176.519 -0.081 0.000 1.226 145 W CA 1.571 58.877 57.345 -0.064 0.000 1.253 145 W CB -0.468 28.974 29.460 -0.030 0.000 1.146 145 W HN 0.238 nan 8.180 nan 0.000 0.507 146 G N -0.852 108.059 108.800 0.185 0.000 2.491 146 G HA2 -0.330 3.632 3.960 0.003 0.000 0.218 146 G HA3 -0.330 3.632 3.960 0.003 0.000 0.218 146 G C 1.626 176.517 174.900 -0.015 0.000 1.180 146 G CA 1.572 46.712 45.100 0.067 0.000 0.774 146 G HN 0.250 nan 8.290 nan 0.000 0.562 147 S N 0.109 115.793 115.700 -0.027 0.000 2.368 147 S HA -0.078 4.394 4.470 0.003 0.000 0.224 147 S C 2.190 176.721 174.600 -0.116 0.000 1.029 147 S CA 1.094 59.258 58.200 -0.060 0.000 0.988 147 S CB -0.297 62.880 63.200 -0.039 0.000 0.838 147 S HN 0.277 nan 8.310 nan 0.000 0.462 148 L N 1.824 122.931 121.223 -0.194 0.000 2.079 148 L HA -0.063 4.278 4.340 0.003 0.000 0.210 148 L C 2.136 178.858 176.870 -0.247 0.000 1.081 148 L CA 1.549 56.195 54.840 -0.325 0.000 0.752 148 L CB -0.646 41.011 42.059 -0.670 0.000 0.896 148 L HN 0.117 nan 8.230 nan 0.000 0.433 149 V N -0.822 119.011 119.914 -0.135 0.000 2.295 149 V HA -0.279 3.842 4.120 0.003 0.000 0.246 149 V C 2.530 178.561 176.094 -0.105 0.000 1.049 149 V CA 1.545 63.823 62.300 -0.036 0.000 1.024 149 V CB -0.538 31.278 31.823 -0.012 0.000 0.648 149 V HN 0.359 nan 8.190 nan 0.000 0.447 150 L N -0.317 120.790 121.223 -0.194 0.000 2.013 150 L HA -0.257 4.085 4.340 0.003 0.000 0.212 150 L C 2.495 179.308 176.870 -0.094 0.000 1.073 150 L CA 2.034 56.686 54.840 -0.314 0.000 0.753 150 L CB -1.117 40.782 42.059 -0.266 0.000 0.890 150 L HN 0.411 nan 8.230 nan 0.000 0.432 151 Q N -1.343 118.425 119.800 -0.053 0.000 2.084 151 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 151 Q C 2.219 178.221 176.000 0.005 0.000 0.978 151 Q CA 1.311 57.108 55.803 -0.009 0.000 0.844 151 Q CB -0.022 28.671 28.738 -0.074 0.000 0.898 151 Q HN 0.301 nan 8.270 nan 0.000 0.426 152 L N 0.883 122.079 121.223 -0.044 0.000 2.056 152 L HA -0.165 4.176 4.340 0.003 0.000 0.207 152 L C 2.242 179.239 176.870 0.212 0.000 1.078 152 L CA 1.409 56.233 54.840 -0.026 0.000 0.749 152 L CB -0.708 41.238 42.059 -0.189 0.000 0.901 152 L HN 0.452 nan 8.230 nan 0.000 0.433 153 I N -3.319 117.412 120.570 0.269 0.000 3.001 153 I HA -0.180 3.991 4.170 0.003 0.000 0.268 153 I C 2.411 178.710 176.117 0.303 0.000 1.267 153 I CA 1.037 62.531 61.300 0.323 0.000 1.472 153 I CB -0.499 37.604 38.000 0.173 0.000 1.089 153 I HN 0.222 nan 8.210 nan 0.000 0.468 154 R N 1.436 122.104 120.500 0.280 0.000 2.200 154 R HA 0.018 4.359 4.340 0.003 0.000 0.208 154 R C 1.608 178.014 176.300 0.176 0.000 1.033 154 R CA 0.588 56.839 56.100 0.252 0.000 1.000 154 R CB 0.096 30.544 30.300 0.247 0.000 0.906 154 R HN 0.485 nan 8.270 nan 0.000 0.462 155 E N 0.603 120.901 120.200 0.162 0.000 2.511 155 E HA -0.076 4.276 4.350 0.003 0.000 0.196 155 E C -0.371 176.332 176.600 0.172 0.000 1.066 155 E CA 0.053 56.540 56.400 0.145 0.000 0.871 155 E CB 0.270 30.047 29.700 0.129 0.000 0.863 155 E HN 0.254 nan 8.360 nan 0.000 0.520 156 Q N -1.416 118.508 119.800 0.205 0.000 2.457 156 Q HA -0.265 4.077 4.340 0.003 0.000 0.283 156 Q C 0.593 176.700 176.000 0.178 0.000 1.234 156 Q CA 0.394 56.317 55.803 0.201 0.000 0.877 156 Q CB -2.112 26.715 28.738 0.148 0.000 1.250 156 Q HN 0.412 nan 8.270 nan 0.000 0.481 157 F N -0.011 119.947 119.950 0.014 0.000 2.234 157 F HA -0.007 4.522 4.527 0.002 0.000 0.299 157 F C 0.596 176.231 175.800 -0.275 0.000 1.087 157 F CA 1.003 58.897 58.000 -0.177 0.000 1.340 157 F CB 0.328 39.118 39.000 -0.351 0.000 1.031 157 F HN 0.098 nan 8.300 nan 0.000 0.500 158 F N 0.694 120.700 119.950 0.093 0.000 2.385 158 F HA 0.315 4.844 4.527 0.002 0.000 0.336 158 F C -1.066 174.781 175.800 0.078 0.000 1.100 158 F CA -2.155 55.849 58.000 0.006 0.000 1.116 158 F CB 0.139 39.124 39.000 -0.025 0.000 1.166 158 F HN -0.258 nan 8.300 nan 0.000 0.511 159 P HA -0.071 nan 4.420 nan 0.000 0.217 159 P C -0.350 177.096 177.300 0.243 0.000 1.150 159 P CA 1.034 64.278 63.100 0.239 0.000 0.832 159 P CB 0.079 31.925 31.700 0.244 0.000 0.787 160 C N -6.307 113.201 119.300 0.346 0.000 3.318 160 C HA 0.705 5.166 4.460 0.003 0.000 0.329 160 C C -2.807 172.314 174.990 0.219 0.000 1.449 160 C CA -2.906 56.238 59.018 0.209 0.000 1.397 160 C CB 0.834 28.629 27.740 0.093 0.000 1.810 160 C HN -0.101 nan 8.230 nan 0.000 0.449 161 P HA 0.350 nan 4.420 nan 0.000 0.270 161 P C -0.972 176.348 177.300 0.034 0.000 1.223 161 P CA -0.049 63.076 63.100 0.043 0.000 0.785 161 P CB 0.345 32.046 31.700 0.002 0.000 0.923 162 V N 1.230 121.100 119.914 -0.074 0.000 2.444 162 V HA 0.367 4.488 4.120 0.003 0.000 0.294 162 V C 0.112 176.125 176.094 -0.135 0.000 1.022 162 V CA -0.337 61.867 62.300 -0.160 0.000 0.850 162 V CB 1.477 33.062 31.823 -0.398 0.000 0.992 162 V HN 0.520 nan 8.190 nan 0.000 0.426 163 S N 6.218 121.855 115.700 -0.106 0.000 2.489 163 S HA 0.738 5.209 4.470 0.003 0.000 0.291 163 S C -0.541 173.963 174.600 -0.160 0.000 1.151 163 S CA -0.612 57.521 58.200 -0.111 0.000 1.082 163 S CB 0.739 63.900 63.200 -0.066 0.000 1.019 163 S HN 0.654 nan 8.310 nan 0.000 0.492 164 M N 4.797 124.315 119.600 -0.138 0.000 2.227 164 M HA 0.415 4.897 4.480 0.003 0.000 0.335 164 M C -0.943 175.317 176.300 -0.066 0.000 1.053 164 M CA -0.477 54.752 55.300 -0.118 0.000 0.973 164 M CB 1.757 34.290 32.600 -0.111 0.000 1.623 164 M HN 0.489 nan 8.290 nan 0.000 0.434 165 L N 5.948 127.135 121.223 -0.060 0.000 2.272 165 L HA 0.559 4.900 4.340 0.003 0.000 0.284 165 L C -1.271 175.619 176.870 0.032 0.000 1.045 165 L CA -0.313 54.530 54.840 0.006 0.000 0.842 165 L CB 0.252 42.304 42.059 -0.010 0.000 1.224 165 L HN 0.718 nan 8.230 nan 0.000 0.430 166 I N 3.048 123.661 120.570 0.071 0.000 2.493 166 I HA 0.297 4.469 4.170 0.003 0.000 0.298 166 I C 0.056 176.227 176.117 0.090 0.000 0.998 166 I CA -0.378 60.968 61.300 0.077 0.000 1.137 166 I CB 2.218 40.274 38.000 0.093 0.000 1.310 166 I HN 0.461 nan 8.210 nan 0.000 0.445 167 S N 6.935 122.681 115.700 0.075 0.000 2.454 167 S HA 0.636 5.108 4.470 0.003 0.000 0.306 167 S C -0.762 173.886 174.600 0.081 0.000 1.100 167 S CA -0.716 57.529 58.200 0.076 0.000 1.087 167 S CB 0.808 64.049 63.200 0.069 0.000 1.019 167 S HN 0.478 nan 8.310 nan 0.000 0.480 168 L N 5.737 127.007 121.223 0.077 0.000 2.312 168 L HA 0.512 4.853 4.340 0.003 0.000 0.281 168 L C -1.912 174.997 176.870 0.064 0.000 1.070 168 L CA -2.276 52.603 54.840 0.065 0.000 0.805 168 L CB 1.292 43.379 42.059 0.046 0.000 1.174 168 L HN 0.551 nan 8.230 nan 0.000 0.434 169 P HA 0.065 nan 4.420 nan 0.000 0.274 169 P C 0.130 177.455 177.300 0.040 0.000 1.237 169 P CA -0.308 62.828 63.100 0.061 0.000 0.793 169 P CB 1.600 33.328 31.700 0.047 0.000 0.977 170 S N 1.279 117.011 115.700 0.054 0.000 2.325 170 S HA 0.144 4.615 4.470 0.003 0.000 0.213 170 S C 0.965 175.560 174.600 -0.008 0.000 1.031 170 S CA 1.314 59.522 58.200 0.013 0.000 0.984 170 S CB -0.860 62.357 63.200 0.029 0.000 0.939 170 S HN 0.805 nan 8.310 nan 0.000 0.438 171 G N 1.222 110.025 108.800 0.005 0.000 3.748 171 G HA2 0.351 4.313 3.960 0.003 0.000 0.292 171 G HA3 0.351 4.313 3.960 0.003 0.000 0.292 171 G C -1.814 173.086 174.900 -0.001 0.000 3.340 171 G CA -0.409 44.686 45.100 -0.008 0.000 0.603 171 G HN 0.343 nan 8.290 nan 0.000 0.290 172 D N 3.241 123.642 120.400 0.002 0.000 2.764 172 D HA 0.270 4.912 4.640 0.003 0.000 0.227 172 D C -1.891 174.408 176.300 -0.001 0.000 1.347 172 D CA -1.420 52.582 54.000 0.003 0.000 0.953 172 D CB 3.434 44.241 40.800 0.013 0.000 1.476 172 D HN 0.106 nan 8.370 nan 0.000 0.585 173 P HA -0.138 nan 4.420 nan 0.000 0.217 173 P C 0.911 178.207 177.300 -0.006 0.000 1.148 173 P CA 0.826 63.920 63.100 -0.011 0.000 0.828 173 P CB 0.681 32.374 31.700 -0.011 0.000 0.783 174 D N 0.089 120.489 120.400 -0.001 0.000 2.097 174 D HA -0.129 4.512 4.640 0.003 0.000 0.197 174 D C 2.037 178.342 176.300 0.009 0.000 0.984 174 D CA 1.056 55.058 54.000 0.004 0.000 0.826 174 D CB -0.180 40.623 40.800 0.004 0.000 0.973 174 D HN 0.309 nan 8.370 nan 0.000 0.460 175 E N 0.200 120.407 120.200 0.011 0.000 2.077 175 E HA -0.109 4.242 4.350 0.003 0.000 0.193 175 E C 2.289 178.898 176.600 0.016 0.000 0.989 175 E CA 0.567 56.979 56.400 0.019 0.000 0.800 175 E CB 0.035 29.750 29.700 0.025 0.000 0.746 175 E HN 0.352 nan 8.360 nan 0.000 0.452 176 I N 0.961 121.533 120.570 0.002 0.000 2.676 176 I HA -0.157 4.015 4.170 0.003 0.000 0.259 176 I C 2.131 178.237 176.117 -0.018 0.000 1.194 176 I CA 0.568 61.861 61.300 -0.011 0.000 1.473 176 I CB -0.255 37.727 38.000 -0.030 0.000 1.096 176 I HN 0.087 nan 8.210 nan 0.000 0.443 177 N N 1.420 120.115 118.700 -0.009 0.000 2.173 177 N HA -0.135 4.607 4.740 0.003 0.000 0.184 177 N C 1.666 177.187 175.510 0.019 0.000 1.025 177 N CA 1.186 54.234 53.050 -0.003 0.000 0.852 177 N CB 0.032 38.519 38.487 -0.002 0.000 0.998 177 N HN 0.080 nan 8.380 nan 0.000 0.427 178 N N 0.705 119.420 118.700 0.024 0.000 2.061 178 N HA -0.157 4.584 4.740 0.003 0.000 0.193 178 N C 1.557 177.098 175.510 0.052 0.000 1.030 178 N CA 1.542 54.615 53.050 0.038 0.000 0.856 178 N CB -0.855 37.655 38.487 0.037 0.000 1.023 178 N HN 0.411 nan 8.380 nan 0.000 0.424 179 A N 0.574 123.424 122.820 0.050 0.000 1.908 179 A HA -0.104 4.217 4.320 0.003 0.000 0.218 179 A C 2.155 179.797 177.584 0.098 0.000 1.181 179 A CA 1.101 53.179 52.037 0.068 0.000 0.627 179 A CB -0.632 18.400 19.000 0.054 0.000 0.818 179 A HN 0.160 nan 8.150 nan 0.000 0.445 180 L N -0.079 121.187 121.223 0.072 0.000 2.093 180 L HA -0.129 4.212 4.340 0.003 0.000 0.208 180 L C 2.794 179.773 176.870 0.181 0.000 1.085 180 L CA 2.001 56.909 54.840 0.112 0.000 0.755 180 L CB -0.765 41.281 42.059 -0.022 0.000 0.904 180 L HN 0.444 nan 8.230 nan 0.000 0.435 181 V N -3.173 116.808 119.914 0.112 0.000 2.548 181 V HA -0.188 3.933 4.120 0.003 0.000 0.249 181 V C 2.189 178.346 176.094 0.104 0.000 1.055 181 V CA 1.354 63.716 62.300 0.103 0.000 1.065 181 V CB -0.641 31.222 31.823 0.067 0.000 0.681 181 V HN 0.388 nan 8.190 nan 0.000 0.462 182 L N -0.642 120.641 121.223 0.101 0.000 2.023 182 L HA -0.007 4.335 4.340 0.003 0.000 0.205 182 L C 2.625 179.564 176.870 0.115 0.000 1.073 182 L CA 1.890 56.784 54.840 0.090 0.000 0.745 182 L CB -0.218 41.890 42.059 0.082 0.000 0.900 182 L HN 0.310 nan 8.230 nan 0.000 0.435 183 L N -0.544 120.779 121.223 0.166 0.000 2.187 183 L HA -0.238 4.103 4.340 0.003 0.000 0.213 183 L C 2.832 179.778 176.870 0.126 0.000 1.100 183 L CA 1.415 56.373 54.840 0.197 0.000 0.765 183 L CB -0.357 41.875 42.059 0.288 0.000 0.904 183 L HN 0.391 nan 8.230 nan 0.000 0.437 184 S N -0.327 115.461 115.700 0.147 0.000 2.357 184 S HA -0.195 4.277 4.470 0.003 0.000 0.221 184 S C 1.784 176.432 174.600 0.080 0.000 1.031 184 S CA 1.148 59.399 58.200 0.086 0.000 0.982 184 S CB -0.125 63.165 63.200 0.150 0.000 0.853 184 S HN 0.432 nan 8.310 nan 0.000 0.458 185 E N 0.351 120.606 120.200 0.091 0.000 2.160 185 E HA -0.094 4.258 4.350 0.003 0.000 0.195 185 E C 1.965 178.628 176.600 0.106 0.000 0.991 185 E CA 1.413 57.866 56.400 0.089 0.000 0.810 185 E CB -0.226 29.512 29.700 0.064 0.000 0.742 185 E HN 0.619 nan 8.360 nan 0.000 0.466 186 I N 0.602 121.225 120.570 0.089 0.000 2.233 186 I HA -0.217 3.954 4.170 0.003 0.000 0.243 186 I C 2.205 178.398 176.117 0.126 0.000 1.093 186 I CA 1.078 62.423 61.300 0.074 0.000 1.380 186 I CB -0.151 37.880 38.000 0.052 0.000 1.067 186 I HN 0.034 nan 8.210 nan 0.000 0.413 187 D N 0.769 121.252 120.400 0.137 0.000 2.123 187 D HA -0.228 4.414 4.640 0.003 0.000 0.196 187 D C 2.139 178.502 176.300 0.104 0.000 0.992 187 D CA 1.292 55.370 54.000 0.130 0.000 0.833 187 D CB 0.156 40.971 40.800 0.026 0.000 0.954 187 D HN 0.129 nan 8.370 nan 0.000 0.455 188 E N -0.458 119.802 120.200 0.101 0.000 2.051 188 E HA -0.166 4.185 4.350 0.003 0.000 0.192 188 E C 2.008 178.674 176.600 0.110 0.000 0.991 188 E CA 0.501 56.955 56.400 0.091 0.000 0.799 188 E CB -0.633 29.119 29.700 0.086 0.000 0.748 188 E HN 0.422 nan 8.360 nan 0.000 0.449 189 F N 0.880 120.836 119.950 0.010 0.000 2.126 189 F HA -0.191 4.337 4.527 0.003 0.000 0.299 189 F C 2.412 178.210 175.800 -0.002 0.000 1.096 189 F CA 1.386 59.389 58.000 0.005 0.000 1.255 189 F CB -0.075 38.918 39.000 -0.011 0.000 0.997 189 F HN -0.024 nan 8.300 nan 0.000 0.479 190 M N -0.535 119.202 119.600 0.227 0.000 2.229 190 M HA -0.162 4.319 4.480 0.003 0.000 0.264 190 M C 2.123 178.446 176.300 0.038 0.000 1.063 190 M CA 1.515 56.884 55.300 0.115 0.000 1.114 190 M CB -0.222 32.420 32.600 0.070 0.000 1.387 190 M HN 0.036 nan 8.290 nan 0.000 0.420 191 R N -0.392 120.128 120.500 0.034 0.000 2.093 191 R HA -0.073 4.268 4.340 0.003 0.000 0.224 191 R C 2.090 178.379 176.300 -0.017 0.000 1.101 191 R CA 0.958 57.069 56.100 0.018 0.000 0.979 191 R CB -0.208 30.108 30.300 0.027 0.000 0.877 191 R HN 0.401 nan 8.270 nan 0.000 0.441 192 E N 0.963 121.122 120.200 -0.069 0.000 2.110 192 E HA -0.254 4.097 4.350 0.003 0.000 0.193 192 E C 1.959 178.494 176.600 -0.108 0.000 0.988 192 E CA 1.114 57.446 56.400 -0.113 0.000 0.804 192 E CB 0.159 29.741 29.700 -0.197 0.000 0.745 192 E HN 0.303 nan 8.360 nan 0.000 0.458 193 Q N 0.132 119.838 119.800 -0.156 0.000 2.167 193 Q HA -0.165 4.176 4.340 0.003 0.000 0.202 193 Q C 1.438 177.499 176.000 0.101 0.000 0.970 193 Q CA 1.406 57.189 55.803 -0.033 0.000 0.855 193 Q CB 0.179 28.852 28.738 -0.109 0.000 0.911 193 Q HN 0.227 nan 8.270 nan 0.000 0.438 194 D N -0.033 120.396 120.400 0.049 0.000 2.178 194 D HA -0.158 4.484 4.640 0.003 0.000 0.202 194 D C 1.846 178.185 176.300 0.064 0.000 0.974 194 D CA 1.167 55.207 54.000 0.066 0.000 0.841 194 D CB -0.045 40.783 40.800 0.047 0.000 0.953 194 D HN 0.444 nan 8.370 nan 0.000 0.478 195 R N 0.274 120.797 120.500 0.038 0.000 2.210 195 R HA 0.099 4.441 4.340 0.003 0.000 0.203 195 R C 1.935 178.233 176.300 -0.003 0.000 1.010 195 R CA 0.458 56.567 56.100 0.015 0.000 1.008 195 R CB -0.316 29.982 30.300 -0.002 0.000 0.923 195 R HN 0.152 nan 8.270 nan 0.000 0.469 196 L N -0.199 121.035 121.223 0.018 0.000 2.477 196 L HA 0.327 4.669 4.340 0.003 0.000 0.220 196 L C -0.119 176.581 176.870 -0.284 0.000 1.106 196 L CA 0.135 54.913 54.840 -0.103 0.000 0.851 196 L CB 0.220 42.233 42.059 -0.077 0.000 0.994 196 L HN 0.021 nan 8.230 nan 0.000 0.462 197 F N -0.682 119.254 119.950 -0.023 0.000 2.551 197 F HA 0.558 5.087 4.527 0.003 0.000 0.316 197 F C 0.924 176.723 175.800 -0.001 0.000 1.089 197 F CA -1.002 56.993 58.000 -0.008 0.000 0.915 197 F CB 1.254 40.252 39.000 -0.004 0.000 1.186 197 F HN -0.243 nan 8.300 nan 0.000 0.456 198 G N 1.093 109.993 108.800 0.167 0.000 2.636 198 G HA2 0.051 4.012 3.960 0.003 0.000 0.246 198 G HA3 0.051 4.012 3.960 0.003 0.000 0.246 198 G C 0.593 175.558 174.900 0.109 0.000 1.216 198 G CA -0.521 44.640 45.100 0.102 0.000 0.854 198 G HN 0.673 nan 8.290 nan 0.000 0.572 199 N N -0.213 118.532 118.700 0.074 0.000 2.443 199 N HA -0.084 4.658 4.740 0.003 0.000 0.184 199 N C 2.107 177.651 175.510 0.058 0.000 1.037 199 N CA 1.117 54.206 53.050 0.064 0.000 0.896 199 N CB 0.189 38.708 38.487 0.053 0.000 0.959 199 N HN 0.324 nan 8.380 nan 0.000 0.442 200 S N -0.094 115.642 115.700 0.059 0.000 2.492 200 S HA 0.069 4.540 4.470 0.003 0.000 0.218 200 S C 0.184 174.818 174.600 0.057 0.000 1.016 200 S CA -0.251 57.978 58.200 0.048 0.000 0.916 200 S CB 0.353 63.576 63.200 0.039 0.000 0.791 200 S HN 0.236 nan 8.310 nan 0.000 0.513 201 D N 1.552 122.008 120.400 0.093 0.000 2.382 201 D HA 0.187 4.829 4.640 0.003 0.000 0.240 201 D C 0.038 176.384 176.300 0.076 0.000 1.146 201 D CA 0.110 54.188 54.000 0.130 0.000 0.897 201 D CB 0.459 41.426 40.800 0.279 0.000 1.197 201 D HN 0.157 nan 8.370 nan 0.000 0.432 202 I N 1.759 122.364 120.570 0.058 0.000 2.533 202 I HA -0.039 4.132 4.170 0.003 0.000 0.284 202 I C 0.700 176.742 176.117 -0.124 0.000 1.109 202 I CA 0.074 61.368 61.300 -0.010 0.000 1.412 202 I CB 0.360 38.363 38.000 0.006 0.000 1.396 202 I HN -0.061 nan 8.210 nan 0.000 0.543 203 K N 8.513 128.800 120.400 -0.188 0.000 2.143 203 K HA 0.310 4.632 4.320 0.003 0.000 0.272 203 K C -1.771 174.668 176.600 -0.268 0.000 1.001 203 K CA -1.600 54.459 56.287 -0.379 0.000 0.915 203 K CB 0.847 33.202 32.500 -0.243 0.000 1.047 203 K HN 0.148 nan 8.250 nan 0.000 0.458 204 P HA -0.094 nan 4.420 nan 0.000 0.219 204 P C -0.312 176.965 177.300 -0.038 0.000 1.150 204 P CA 0.766 63.809 63.100 -0.095 0.000 0.814 204 P CB 0.398 32.088 31.700 -0.016 0.000 0.787 205 L N -0.254 120.962 121.223 -0.012 0.000 2.272 205 L HA 0.403 4.744 4.340 0.003 0.000 0.284 205 L C 1.174 178.002 176.870 -0.070 0.000 1.045 205 L CA -0.569 54.241 54.840 -0.050 0.000 0.842 205 L CB 0.926 42.986 42.059 0.003 0.000 1.224 205 L HN -0.035 nan 8.230 nan 0.000 0.430 206 A N 4.736 127.512 122.820 -0.074 0.000 1.902 206 A HA -0.099 4.223 4.320 0.003 0.000 0.217 206 A C 0.485 178.038 177.584 -0.050 0.000 1.181 206 A CA 1.738 53.745 52.037 -0.050 0.000 0.623 206 A CB -0.326 18.665 19.000 -0.016 0.000 0.818 206 A HN 0.936 nan 8.150 nan 0.000 0.443 207 N N -4.684 113.971 118.700 -0.075 0.000 4.046 207 N HA 0.391 5.132 4.740 0.003 0.000 0.217 207 N C -1.614 173.815 175.510 -0.135 0.000 1.317 207 N CA -0.424 52.569 53.050 -0.094 0.000 0.871 207 N CB 1.038 39.508 38.487 -0.028 0.000 1.461 207 N HN 0.025 nan 8.380 nan 0.000 0.489 208 V N 0.611 120.412 119.914 -0.188 0.000 2.531 208 V HA 0.561 4.683 4.120 0.003 0.000 0.301 208 V C -0.600 175.520 176.094 0.044 0.000 1.034 208 V CA -0.568 61.647 62.300 -0.143 0.000 0.865 208 V CB 1.341 32.975 31.823 -0.315 0.000 0.995 208 V HN 0.672 nan 8.190 nan 0.000 0.424 209 I N 5.750 126.389 120.570 0.115 0.000 2.355 209 I HA 0.526 4.697 4.170 0.003 0.000 0.288 209 I C -0.189 176.099 176.117 0.285 0.000 0.999 209 I CA -0.877 60.563 61.300 0.234 0.000 1.163 209 I CB 1.803 39.937 38.000 0.224 0.000 1.316 209 I HN 0.486 nan 8.210 nan 0.000 0.454 210 V N 2.690 122.828 119.914 0.373 0.000 2.547 210 V HA 0.619 4.741 4.120 0.003 0.000 0.299 210 V C -0.549 175.689 176.094 0.241 0.000 1.040 210 V CA -0.568 61.902 62.300 0.283 0.000 0.913 210 V CB 1.590 33.568 31.823 0.257 0.000 0.992 210 V HN 0.775 nan 8.190 nan 0.000 0.449 211 N N 1.831 120.599 118.700 0.114 0.000 2.272 211 N HA 0.564 5.306 4.740 0.003 0.000 0.305 211 N C -1.599 173.939 175.510 0.047 0.000 1.103 211 N CA -0.665 52.405 53.050 0.033 0.000 0.791 211 N CB 1.991 40.440 38.487 -0.064 0.000 1.356 211 N HN 0.925 nan 8.380 nan 0.000 0.486 212 D N 0.191 120.608 120.400 0.029 0.000 2.303 212 D HA 0.282 4.923 4.640 0.003 0.000 0.236 212 D C 0.200 176.509 176.300 0.015 0.000 1.068 212 D CA -0.462 53.547 54.000 0.014 0.000 0.830 212 D CB 0.722 41.510 40.800 -0.021 0.000 1.109 212 D HN 0.321 nan 8.370 nan 0.000 0.496 213 N N 1.912 120.638 118.700 0.043 0.000 2.289 213 N HA -0.118 4.624 4.740 0.003 0.000 0.184 213 N C 1.210 176.632 175.510 -0.147 0.000 1.016 213 N CA 0.989 54.066 53.050 0.046 0.000 0.872 213 N CB 0.060 38.647 38.487 0.166 0.000 0.973 213 N HN 0.475 nan 8.380 nan 0.000 0.433 214 T N 0.364 114.846 114.554 -0.121 0.000 2.732 214 T HA -0.146 4.206 4.350 0.003 0.000 0.261 214 T C 1.884 176.478 174.700 -0.176 0.000 1.040 214 T CA 1.157 63.155 62.100 -0.169 0.000 1.145 214 T CB -0.246 68.553 68.868 -0.114 0.000 0.866 214 T HN 0.185 nan 8.240 nan 0.000 0.427 215 Q N 0.758 120.483 119.800 -0.124 0.000 2.181 215 Q HA 0.033 4.374 4.340 0.003 0.000 0.205 215 Q C 2.063 177.959 176.000 -0.173 0.000 0.980 215 Q CA 1.588 57.314 55.803 -0.127 0.000 0.862 215 Q CB -0.426 28.261 28.738 -0.086 0.000 0.905 215 Q HN 0.512 nan 8.270 nan 0.000 0.429 216 M N -0.781 118.735 119.600 -0.139 0.000 2.200 216 M HA -0.133 4.349 4.480 0.003 0.000 0.265 216 M C 2.136 178.351 176.300 -0.142 0.000 1.066 216 M CA 1.406 56.651 55.300 -0.092 0.000 1.127 216 M CB -0.088 32.608 32.600 0.160 0.000 1.379 216 M HN 0.280 nan 8.290 nan 0.000 0.420 217 Q N -0.218 119.381 119.800 -0.335 0.000 2.046 217 Q HA -0.166 4.176 4.340 0.003 0.000 0.200 217 Q C 2.099 177.942 176.000 -0.261 0.000 0.975 217 Q CA 1.350 56.876 55.803 -0.462 0.000 0.836 217 Q CB -0.160 28.110 28.738 -0.780 0.000 0.896 217 Q HN 0.398 nan 8.270 nan 0.000 0.428 218 R N 0.511 120.871 120.500 -0.232 0.000 2.113 218 R HA -0.191 4.151 4.340 0.003 0.000 0.244 218 R C 2.188 178.399 176.300 -0.147 0.000 1.142 218 R CA 1.645 57.645 56.100 -0.168 0.000 0.953 218 R CB -0.287 29.924 30.300 -0.149 0.000 0.860 218 R HN 0.266 nan 8.270 nan 0.000 0.438 219 I N 0.071 120.526 120.570 -0.192 0.000 2.179 219 I HA -0.302 3.870 4.170 0.003 0.000 0.242 219 I C 2.181 178.232 176.117 -0.109 0.000 1.088 219 I CA 1.354 62.525 61.300 -0.215 0.000 1.357 219 I CB -0.222 37.494 38.000 -0.474 0.000 1.051 219 I HN 0.215 nan 8.210 nan 0.000 0.409 220 I N 0.979 121.521 120.570 -0.047 0.000 2.286 220 I HA -0.275 3.897 4.170 0.003 0.000 0.248 220 I C 2.399 178.543 176.117 0.046 0.000 1.115 220 I CA 1.525 62.872 61.300 0.079 0.000 1.392 220 I CB -0.401 37.714 38.000 0.191 0.000 1.065 220 I HN 0.358 nan 8.210 nan 0.000 0.418 221 E N 0.235 120.432 120.200 -0.006 0.000 2.511 221 E HA -0.042 4.309 4.350 0.003 0.000 0.196 221 E C 1.680 178.272 176.600 -0.013 0.000 1.066 221 E CA 0.626 57.022 56.400 -0.006 0.000 0.871 221 E CB 0.062 29.741 29.700 -0.034 0.000 0.863 221 E HN 0.322 nan 8.360 nan 0.000 0.520 222 S N 0.422 116.109 115.700 -0.021 0.000 2.355 222 S HA -0.090 4.382 4.470 0.003 0.000 0.216 222 S C 1.043 175.644 174.600 0.000 0.000 1.037 222 S CA 0.269 58.458 58.200 -0.018 0.000 0.955 222 S CB -0.025 63.154 63.200 -0.035 0.000 0.877 222 S HN 0.408 nan 8.310 nan 0.000 0.488 234 V N 2.136 122.232 119.914 0.304 0.000 2.383 234 V HA 0.304 4.425 4.120 0.003 0.000 0.261 234 V C -0.574 175.681 176.094 0.267 0.000 0.987 234 V CA -0.679 61.750 62.300 0.215 0.000 0.853 234 V CB 0.584 32.494 31.823 0.145 0.000 1.095 234 V HN 0.696 nan 8.190 nan 0.000 0.461 235 N N 3.545 122.447 118.700 0.337 0.000 2.430 235 N HA 0.103 4.845 4.740 0.003 0.000 0.265 235 N C 1.078 176.671 175.510 0.138 0.000 1.100 235 N CA -0.443 52.703 53.050 0.160 0.000 0.961 235 N CB 1.143 39.695 38.487 0.110 0.000 1.075 235 N HN 0.810 nan 8.380 nan 0.000 0.478 236 W N 5.153 126.498 121.300 0.075 0.000 2.476 236 W HA 0.023 4.685 4.660 0.002 0.000 0.281 236 W C 0.726 177.281 176.519 0.060 0.000 1.230 236 W CA 0.178 57.563 57.345 0.067 0.000 1.287 236 W CB -0.233 29.260 29.460 0.055 0.000 1.108 236 W HN 0.421 nan 8.180 nan 0.000 0.567 237 K N 1.127 120.982 120.400 -0.908 0.000 2.057 237 K HA -0.230 4.091 4.320 0.003 0.000 0.207 237 K C 2.073 178.495 176.600 -0.298 0.000 1.049 237 K CA 2.169 57.956 56.287 -0.832 0.000 0.931 237 K CB -0.419 31.521 32.500 -0.934 0.000 0.714 237 K HN 0.128 nan 8.250 nan 0.000 0.440 238 E N 0.641 120.720 120.200 -0.201 0.000 2.118 238 E HA -0.181 4.171 4.350 0.003 0.000 0.195 238 E C 1.822 178.395 176.600 -0.045 0.000 0.992 238 E CA 1.088 57.437 56.400 -0.086 0.000 0.804 238 E CB 0.208 29.909 29.700 0.001 0.000 0.741 238 E HN 0.037 nan 8.360 nan 0.000 0.458 239 V N 0.704 120.624 119.914 0.010 0.000 2.346 239 V HA -0.163 3.959 4.120 0.003 0.000 0.244 239 V C 2.360 178.458 176.094 0.005 0.000 1.037 239 V CA 1.501 63.823 62.300 0.036 0.000 1.029 239 V CB -0.578 31.318 31.823 0.121 0.000 0.663 239 V HN 0.439 nan 8.190 nan 0.000 0.454 240 A N 0.759 123.644 122.820 0.109 0.000 1.892 240 A HA -0.288 4.033 4.320 0.003 0.000 0.218 240 A C 2.049 179.568 177.584 -0.109 0.000 1.188 240 A CA 2.390 54.485 52.037 0.097 0.000 0.631 240 A CB -0.792 18.401 19.000 0.321 0.000 0.822 240 A HN 0.598 nan 8.150 nan 0.000 0.447 241 N N 0.515 119.159 118.700 -0.093 0.000 2.069 241 N HA -0.141 4.601 4.740 0.003 0.000 0.191 241 N C 1.285 176.702 175.510 -0.155 0.000 1.031 241 N CA 1.595 54.569 53.050 -0.127 0.000 0.852 241 N CB -0.640 37.772 38.487 -0.126 0.000 1.018 241 N HN 0.447 nan 8.380 nan 0.000 0.423 242 D N 0.814 121.132 120.400 -0.137 0.000 2.133 242 D HA -0.123 4.519 4.640 0.003 0.000 0.195 242 D C 1.561 177.777 176.300 -0.140 0.000 0.997 242 D CA 0.839 54.770 54.000 -0.116 0.000 0.840 242 D CB -0.395 40.357 40.800 -0.080 0.000 0.947 242 D HN 0.352 nan 8.370 nan 0.000 0.452 243 N N 0.199 118.727 118.700 -0.288 0.000 2.106 243 N HA -0.119 4.622 4.740 0.003 0.000 0.188 243 N C 2.168 177.537 175.510 -0.236 0.000 1.029 243 N CA 1.460 54.253 53.050 -0.428 0.000 0.848 243 N CB -0.030 37.708 38.487 -1.249 0.000 1.007 243 N HN 0.198 nan 8.380 nan 0.000 0.423 244 V N 0.162 119.924 119.914 -0.253 0.000 2.358 244 V HA -0.113 4.008 4.120 0.003 0.000 0.246 244 V C 2.267 178.444 176.094 0.139 0.000 1.047 244 V CA 1.378 63.658 62.300 -0.034 0.000 1.035 244 V CB -0.733 30.934 31.823 -0.260 0.000 0.658 244 V HN -0.022 nan 8.190 nan 0.000 0.452 245 V N 2.137 122.031 119.914 -0.033 0.000 2.307 245 V HA -0.188 3.933 4.120 0.003 0.000 0.245 245 V C 3.124 179.248 176.094 0.049 0.000 1.045 245 V CA 2.447 64.659 62.300 -0.146 0.000 1.024 245 V CB -0.888 30.648 31.823 -0.479 0.000 0.651 245 V HN 0.849 nan 8.190 nan 0.000 0.449 246 S N -0.614 115.154 115.700 0.113 0.000 2.399 246 S HA -0.221 4.250 4.470 0.003 0.000 0.231 246 S C 1.914 176.657 174.600 0.239 0.000 1.022 246 S CA 1.920 60.248 58.200 0.213 0.000 0.983 246 S CB -0.751 62.557 63.200 0.179 0.000 0.803 246 S HN 0.565 nan 8.310 nan 0.000 0.480 247 T N 2.999 117.702 114.554 0.248 0.000 2.708 247 T HA 0.115 4.466 4.350 0.003 0.000 0.266 247 T C 1.724 176.611 174.700 0.313 0.000 1.037 247 T CA 1.544 63.832 62.100 0.314 0.000 1.146 247 T CB -0.541 68.545 68.868 0.363 0.000 0.865 247 T HN 0.328 nan 8.240 nan 0.000 0.435 248 L N 0.043 121.475 121.223 0.348 0.000 2.083 248 L HA -0.131 4.210 4.340 0.003 0.000 0.209 248 L C 2.591 179.808 176.870 0.579 0.000 1.083 248 L CA 1.424 56.523 54.840 0.431 0.000 0.752 248 L CB -0.566 41.727 42.059 0.390 0.000 0.899 248 L HN 0.305 nan 8.230 nan 0.000 0.433 249 H N 0.442 119.738 119.070 0.376 0.000 2.321 249 H HA -0.166 4.391 4.556 0.002 0.000 0.300 249 H C 2.142 177.563 175.328 0.155 0.000 1.087 249 H CA 1.900 58.120 56.048 0.285 0.000 1.319 249 H CB 0.085 29.776 29.762 -0.118 0.000 1.379 249 H HN 0.290 nan 8.280 nan 0.000 0.501 250 E N -0.056 120.193 120.200 0.083 0.000 2.038 250 E HA -0.161 4.190 4.350 0.003 0.000 0.195 250 E C 2.349 178.883 176.600 -0.111 0.000 1.000 250 E CA 1.716 58.093 56.400 -0.038 0.000 0.803 250 E CB -0.258 29.512 29.700 0.117 0.000 0.750 250 E HN 0.761 nan 8.360 nan 0.000 0.448 251 I N -0.719 119.838 120.570 -0.021 0.000 2.916 251 I HA -0.111 4.060 4.170 0.003 0.000 0.267 251 I C 1.878 178.023 176.117 0.046 0.000 1.263 251 I CA 1.029 62.347 61.300 0.031 0.000 1.471 251 I CB -0.079 37.966 38.000 0.075 0.000 1.089 251 I HN -0.031 nan 8.210 nan 0.000 0.468 252 N N 1.484 120.192 118.700 0.013 0.000 2.336 252 N HA -0.011 4.731 4.740 0.003 0.000 0.177 252 N C 1.711 177.134 175.510 -0.144 0.000 1.018 252 N CA 0.977 53.970 53.050 -0.095 0.000 0.878 252 N CB 0.041 38.479 38.487 -0.081 0.000 0.997 252 N HN 0.213 nan 8.380 nan 0.000 0.433 253 I N 1.284 121.739 120.570 -0.190 0.000 2.142 253 I HA -0.202 3.969 4.170 0.003 0.000 0.240 253 I C 2.159 178.170 176.117 -0.176 0.000 1.078 253 I CA 0.913 62.092 61.300 -0.202 0.000 1.343 253 I CB -0.989 36.854 38.000 -0.262 0.000 1.046 253 I HN 0.147 nan 8.210 nan 0.000 0.405 254 I N 0.821 121.272 120.570 -0.198 0.000 2.179 254 I HA -0.221 3.951 4.170 0.003 0.000 0.242 254 I C -0.394 175.538 176.117 -0.308 0.000 1.088 254 I CA 1.704 62.869 61.300 -0.226 0.000 1.357 254 I CB -1.555 36.189 38.000 -0.427 0.000 1.051 254 I HN 0.155 nan 8.210 nan 0.000 0.409 255 P HA -0.145 nan 4.420 nan 0.000 0.219 255 P C 1.358 178.502 177.300 -0.259 0.000 1.150 255 P CA 1.119 64.004 63.100 -0.358 0.000 0.814 255 P CB -0.004 31.504 31.700 -0.320 0.000 0.787 256 E N -1.005 119.058 120.200 -0.229 0.000 2.418 256 E HA -0.041 4.310 4.350 0.003 0.000 0.197 256 E C 0.940 177.405 176.600 -0.227 0.000 1.026 256 E CA 0.697 56.972 56.400 -0.208 0.000 0.862 256 E CB -0.220 29.370 29.700 -0.183 0.000 0.799 256 E HN 0.335 nan 8.360 nan 0.000 0.518 257 N N -1.346 117.197 118.700 -0.260 0.000 2.129 257 N HA 0.032 4.774 4.740 0.003 0.000 0.222 257 N C -0.575 174.570 175.510 -0.609 0.000 1.303 257 N CA 0.126 52.927 53.050 -0.415 0.000 0.897 257 N CB 1.079 39.289 38.487 -0.462 0.000 1.093 257 N HN 0.023 nan 8.380 nan 0.000 0.501 258 Y N -0.261 119.926 120.300 -0.188 0.000 2.553 258 Y HA 0.646 5.197 4.550 0.002 0.000 0.347 258 Y C 0.598 176.386 175.900 -0.187 0.000 1.019 258 Y CA -0.981 57.021 58.100 -0.164 0.000 1.032 258 Y CB 2.277 40.631 38.460 -0.177 0.000 1.284 258 Y HN -0.163 nan 8.280 nan 0.000 0.466 259 G N -0.084 108.736 108.800 0.033 0.000 3.022 259 G HA2 0.585 4.547 3.960 0.003 0.000 0.284 259 G HA3 0.585 4.547 3.960 0.003 0.000 0.284 259 G C -1.587 173.308 174.900 -0.008 0.000 1.375 259 G CA -0.885 44.196 45.100 -0.031 0.000 0.902 259 G HN 0.487 nan 8.290 nan 0.000 0.538 260 S N -1.303 114.388 115.700 -0.015 0.000 2.549 260 S HA 0.404 4.876 4.470 0.003 0.000 0.280 260 S C 0.637 175.244 174.600 0.012 0.000 1.109 260 S CA -0.018 58.184 58.200 0.003 0.000 0.905 260 S CB 1.732 64.933 63.200 0.001 0.000 1.081 260 S HN 0.698 nan 8.310 nan 0.000 0.477 261 D N 3.108 123.524 120.400 0.026 0.000 2.219 261 D HA -0.122 4.519 4.640 0.003 0.000 0.205 261 D C 1.088 177.407 176.300 0.032 0.000 0.970 261 D CA 1.206 55.222 54.000 0.028 0.000 0.851 261 D CB -0.162 40.660 40.800 0.037 0.000 0.943 261 D HN 0.502 nan 8.370 nan 0.000 0.488 262 N N -0.388 118.336 118.700 0.040 0.000 2.523 262 N HA 0.005 4.747 4.740 0.003 0.000 0.209 262 N C -0.603 174.934 175.510 0.046 0.000 1.039 262 N CA 0.562 53.641 53.050 0.048 0.000 1.002 262 N CB 0.889 39.416 38.487 0.066 0.000 1.270 262 N HN -0.092 nan 8.380 nan 0.000 0.481 263 V N 0.921 120.866 119.914 0.052 0.000 2.567 263 V HA 0.328 4.450 4.120 0.003 0.000 0.298 263 V C -1.010 175.104 176.094 0.034 0.000 1.047 263 V CA -0.815 61.517 62.300 0.053 0.000 0.880 263 V CB 1.273 33.150 31.823 0.091 0.000 1.009 263 V HN 0.201 nan 8.190 nan 0.000 0.429 264 T N 4.629 119.187 114.554 0.007 0.000 2.817 264 T HA 0.344 4.695 4.350 0.003 0.000 0.293 264 T C -0.685 174.014 174.700 -0.003 0.000 0.964 264 T CA 0.077 62.160 62.100 -0.029 0.000 1.085 264 T CB 0.361 69.193 68.868 -0.060 0.000 0.921 264 T HN 0.468 nan 8.240 nan 0.000 0.502 265 Y N 4.945 125.127 120.300 -0.196 0.000 2.504 265 Y HA 0.275 4.826 4.550 0.002 0.000 0.351 265 Y C 0.530 176.284 175.900 -0.243 0.000 0.988 265 Y CA -1.727 56.250 58.100 -0.205 0.000 1.239 265 Y CB -0.169 38.158 38.460 -0.222 0.000 1.128 265 Y HN 0.718 nan 8.280 nan 0.000 0.525 266 D N 5.433 125.587 120.400 -0.409 0.000 2.451 266 D HA 0.307 4.949 4.640 0.003 0.000 0.259 266 D C -2.254 173.779 176.300 -0.445 0.000 1.201 266 D CA -2.006 51.785 54.000 -0.349 0.000 1.028 266 D CB 0.729 41.384 40.800 -0.241 0.000 1.095 266 D HN 0.215 nan 8.370 nan 0.000 0.539 267 P HA -0.127 nan 4.420 nan 0.000 0.221 267 P C 1.402 178.531 177.300 -0.286 0.000 1.150 267 P CA 1.455 64.381 63.100 -0.289 0.000 0.800 267 P CB -0.026 31.541 31.700 -0.223 0.000 0.787 268 S N -0.741 114.798 115.700 -0.268 0.000 2.383 268 S HA -0.179 4.293 4.470 0.003 0.000 0.227 268 S C 1.749 176.187 174.600 -0.269 0.000 1.026 268 S CA 1.403 59.469 58.200 -0.223 0.000 0.981 268 S CB -1.233 61.861 63.200 -0.177 0.000 0.818 268 S HN 0.037 nan 8.310 nan 0.000 0.472 269 D N 1.341 121.488 120.400 -0.422 0.000 2.117 269 D HA -0.062 4.580 4.640 0.003 0.000 0.197 269 D C 1.929 177.972 176.300 -0.427 0.000 0.987 269 D CA 1.156 54.842 54.000 -0.523 0.000 0.829 269 D CB -0.463 39.746 40.800 -0.985 0.000 0.961 269 D HN 0.402 nan 8.370 nan 0.000 0.460 270 L N 0.814 121.746 121.223 -0.486 0.000 2.056 270 L HA -0.079 4.262 4.340 0.003 0.000 0.207 270 L C 2.237 179.063 176.870 -0.073 0.000 1.078 270 L CA 1.109 55.882 54.840 -0.111 0.000 0.749 270 L CB -0.299 41.728 42.059 -0.054 0.000 0.901 270 L HN -0.057 nan 8.230 nan 0.000 0.433 271 I N -0.524 119.965 120.570 -0.136 0.000 2.179 271 I HA -0.335 3.837 4.170 0.003 0.000 0.242 271 I C 2.569 178.647 176.117 -0.065 0.000 1.088 271 I CA 1.521 62.760 61.300 -0.102 0.000 1.357 271 I CB -0.408 37.519 38.000 -0.123 0.000 1.051 271 I HN 0.263 nan 8.210 nan 0.000 0.409 272 K N 1.027 121.380 120.400 -0.078 0.000 2.032 272 K HA -0.209 4.113 4.320 0.003 0.000 0.209 272 K C 2.252 178.842 176.600 -0.016 0.000 1.048 272 K CA 1.482 57.740 56.287 -0.049 0.000 0.927 272 K CB -0.153 32.309 32.500 -0.064 0.000 0.712 272 K HN 0.277 nan 8.250 nan 0.000 0.441 273 L N 0.931 122.155 121.223 0.001 0.000 2.046 273 L HA -0.176 4.165 4.340 0.003 0.000 0.208 273 L C 2.025 178.920 176.870 0.041 0.000 1.077 273 L CA 1.260 56.123 54.840 0.038 0.000 0.747 273 L CB -0.091 42.023 42.059 0.093 0.000 0.896 273 L HN 0.324 nan 8.230 nan 0.000 0.432 274 L N -1.887 119.362 121.223 0.042 0.000 2.509 274 L HA -0.029 4.313 4.340 0.003 0.000 0.222 274 L C 2.139 179.029 176.870 0.033 0.000 1.123 274 L CA 0.216 55.092 54.840 0.059 0.000 0.856 274 L CB -0.029 42.092 42.059 0.103 0.000 0.985 274 L HN 0.167 nan 8.230 nan 0.000 0.456 275 S N -0.521 115.184 115.700 0.009 0.000 2.506 275 S HA 0.189 4.661 4.470 0.003 0.000 0.230 275 S C 1.843 176.433 174.600 -0.017 0.000 1.066 275 S CA 0.224 58.419 58.200 -0.008 0.000 0.940 275 S CB 0.454 63.643 63.200 -0.019 0.000 0.818 275 S HN 0.207 nan 8.310 nan 0.000 0.518 276 I N 1.610 122.177 120.570 -0.006 0.000 2.512 276 I HA 0.052 4.223 4.170 0.003 0.000 0.247 276 I C -1.226 174.894 176.117 0.006 0.000 1.094 276 I CA 0.031 61.331 61.300 -0.001 0.000 1.427 276 I CB -1.101 36.904 38.000 0.007 0.000 1.149 276 I HN 0.104 nan 8.210 nan 0.000 0.438 277 P HA -0.166 nan 4.420 nan 0.000 0.215 277 P C 1.007 178.316 177.300 0.014 0.000 1.157 277 P CA 2.185 65.303 63.100 0.031 0.000 0.874 277 P CB -0.099 31.630 31.700 0.047 0.000 0.790 278 G N -1.380 107.414 108.800 -0.009 0.000 2.176 278 G HA2 -0.270 3.691 3.960 0.003 0.000 0.252 278 G HA3 -0.270 3.691 3.960 0.003 0.000 0.252 278 G C 0.333 175.200 174.900 -0.054 0.000 1.024 278 G CA 0.399 45.477 45.100 -0.037 0.000 0.755 278 G HN 0.351 nan 8.290 nan 0.000 0.507 279 R N -1.902 118.563 120.500 -0.057 0.000 3.379 279 R HA 0.683 5.025 4.340 0.003 0.000 0.189 279 R C -0.371 175.812 176.300 -0.196 0.000 1.353 279 R CA -0.990 55.037 56.100 -0.122 0.000 0.804 279 R CB 0.285 30.605 30.300 0.033 0.000 1.496 279 R HN 0.067 nan 8.270 nan 0.000 0.465 280 F N 1.598 121.567 119.950 0.032 0.000 2.412 280 F HA 0.404 4.933 4.527 0.002 0.000 0.348 280 F C 0.190 175.975 175.800 -0.026 0.000 1.102 280 F CA -0.188 57.831 58.000 0.031 0.000 1.196 280 F CB 0.864 39.906 39.000 0.070 0.000 1.144 280 F HN 0.104 nan 8.300 nan 0.000 0.541 281 L N 2.686 123.990 121.223 0.135 0.000 2.401 281 L HA 0.726 5.068 4.340 0.003 0.000 0.266 281 L C -0.670 176.176 176.870 -0.040 0.000 0.991 281 L CA -0.120 54.736 54.840 0.028 0.000 0.818 281 L CB 2.373 44.460 42.059 0.046 0.000 1.321 281 L HN 0.637 nan 8.230 nan 0.000 0.413 282 T N 3.907 118.397 114.554 -0.107 0.000 2.883 282 T HA 0.708 5.060 4.350 0.003 0.000 0.296 282 T C -1.234 173.434 174.700 -0.054 0.000 1.117 282 T CA -0.425 61.622 62.100 -0.088 0.000 1.006 282 T CB 1.339 70.037 68.868 -0.282 0.000 1.191 282 T HN 0.481 nan 8.240 nan 0.000 0.508 283 I N 1.395 121.881 120.570 -0.140 0.000 2.686 283 I HA 0.614 4.785 4.170 0.003 0.000 0.295 283 I C 0.141 176.227 176.117 -0.052 0.000 1.114 283 I CA -1.056 60.099 61.300 -0.243 0.000 1.038 283 I CB 2.533 40.113 38.000 -0.701 0.000 1.238 283 I HN 0.789 nan 8.210 nan 0.000 0.420 284 G N 4.156 112.954 108.800 -0.004 0.000 2.675 284 G HA2 0.435 4.396 3.960 0.003 0.000 0.297 284 G HA3 0.435 4.396 3.960 0.003 0.000 0.297 284 G C -1.150 173.724 174.900 -0.043 0.000 1.399 284 G CA -0.509 44.617 45.100 0.044 0.000 0.981 284 G HN 0.550 nan 8.290 nan 0.000 0.519 285 K N 1.927 122.309 120.400 -0.030 0.000 2.281 285 K HA 0.655 4.977 4.320 0.003 0.000 0.272 285 K C -0.329 176.189 176.600 -0.135 0.000 1.048 285 K CA -0.572 55.580 56.287 -0.224 0.000 0.898 285 K CB 1.055 33.450 32.500 -0.175 0.000 1.128 285 K HN 0.453 nan 8.250 nan 0.000 0.460 286 A N 5.456 128.165 122.820 -0.185 0.000 2.291 286 A HA 0.392 4.713 4.320 0.003 0.000 0.311 286 A C -0.540 177.010 177.584 -0.057 0.000 1.224 286 A CA -0.841 51.155 52.037 -0.069 0.000 0.821 286 A CB 0.704 19.691 19.000 -0.023 0.000 1.172 286 A HN 0.864 nan 8.150 nan 0.000 0.494 287 R N 1.495 121.990 120.500 -0.008 0.000 2.543 287 R HA 0.496 4.837 4.340 0.003 0.000 0.277 287 R C -0.856 175.473 176.300 0.048 0.000 1.074 287 R CA 0.270 56.394 56.100 0.040 0.000 1.076 287 R CB 0.488 30.800 30.300 0.020 0.000 0.993 287 R HN 0.694 nan 8.270 nan 0.000 0.459 288 I N 1.683 122.308 120.570 0.092 0.000 2.499 288 I HA 0.282 4.453 4.170 0.003 0.000 0.288 288 I C 0.175 176.268 176.117 -0.041 0.000 1.048 288 I CA -0.259 61.071 61.300 0.050 0.000 1.062 288 I CB 2.127 40.210 38.000 0.138 0.000 1.238 288 I HN 0.734 nan 8.210 nan 0.000 0.426 289 A N 4.632 127.359 122.820 -0.155 0.000 2.141 289 A HA 0.287 4.608 4.320 0.003 0.000 0.196 289 A C 0.581 177.897 177.584 -0.446 0.000 1.502 289 A CA 0.057 51.915 52.037 -0.299 0.000 1.075 289 A CB 0.475 19.388 19.000 -0.144 0.000 1.217 289 A HN 0.451 nan 8.150 nan 0.000 0.477 290 K N 0.673 120.917 120.400 -0.260 0.000 2.379 290 K HA 0.289 4.610 4.320 0.003 0.000 0.284 290 K C -0.983 175.418 176.600 -0.330 0.000 1.044 290 K CA -0.123 56.044 56.287 -0.201 0.000 0.974 290 K CB 0.006 32.458 32.500 -0.079 0.000 0.962 290 K HN 0.332 nan 8.250 nan 0.000 0.474 291 F N 1.791 121.595 119.950 -0.244 0.000 2.898 291 F HA 0.045 4.573 4.527 0.002 0.000 0.290 291 F C 0.679 175.815 175.800 -1.108 0.000 1.195 291 F CA -0.716 56.910 58.000 -0.622 0.000 1.387 291 F CB -0.067 38.593 39.000 -0.568 0.000 0.976 291 F HN 0.463 nan 8.300 nan 0.000 0.510 292 D N -1.970 118.163 120.400 -0.446 0.000 2.497 292 D HA 0.333 4.974 4.640 0.003 0.000 0.243 292 D C 0.726 177.074 176.300 0.081 0.000 1.039 292 D CA -0.672 53.181 54.000 -0.245 0.000 1.052 292 D CB 0.830 41.586 40.800 -0.074 0.000 1.344 292 D HN 0.008 nan 8.370 nan 0.000 0.553 293 L N -0.456 120.893 121.223 0.209 0.000 2.217 293 L HA -0.069 4.272 4.340 0.003 0.000 0.211 293 L C 2.256 179.213 176.870 0.144 0.000 1.107 293 L CA 0.736 55.716 54.840 0.233 0.000 0.783 293 L CB -0.542 41.626 42.059 0.182 0.000 0.919 293 L HN 0.569 nan 8.230 nan 0.000 0.442 294 H N 0.062 119.167 119.070 0.058 0.000 2.268 294 H HA -0.128 4.430 4.556 0.002 0.000 0.304 294 H C 2.459 177.806 175.328 0.032 0.000 1.064 294 H CA 1.945 58.013 56.048 0.033 0.000 1.316 294 H CB 0.106 29.877 29.762 0.016 0.000 1.386 294 H HN 0.334 nan 8.280 nan 0.000 0.496 295 S N 0.775 116.599 115.700 0.206 0.000 2.419 295 S HA -0.149 4.322 4.470 0.003 0.000 0.235 295 S C 2.292 176.937 174.600 0.074 0.000 1.019 295 S CA 1.287 59.562 58.200 0.126 0.000 0.982 295 S CB -0.710 62.530 63.200 0.067 0.000 0.789 295 S HN 0.352 nan 8.310 nan 0.000 0.490 296 L N 2.022 123.302 121.223 0.097 0.000 2.005 296 L HA 0.032 4.373 4.340 0.003 0.000 0.207 296 L C 2.602 179.507 176.870 0.059 0.000 1.072 296 L CA 2.464 57.380 54.840 0.126 0.000 0.744 296 L CB -1.089 41.110 42.059 0.234 0.000 0.895 296 L HN 0.510 nan 8.230 nan 0.000 0.433 297 E N -0.391 119.809 120.200 0.001 0.000 2.070 297 E HA -0.296 4.056 4.350 0.003 0.000 0.197 297 E C 1.939 178.505 176.600 -0.057 0.000 1.004 297 E CA 2.055 58.420 56.400 -0.059 0.000 0.805 297 E CB -0.266 29.342 29.700 -0.154 0.000 0.744 297 E HN 0.712 nan 8.360 nan 0.000 0.451 298 N N -0.328 118.323 118.700 -0.080 0.000 2.084 298 N HA -0.132 4.609 4.740 0.003 0.000 0.190 298 N C 2.000 177.513 175.510 0.005 0.000 1.030 298 N CA 1.433 54.461 53.050 -0.038 0.000 0.849 298 N CB -0.064 38.422 38.487 -0.001 0.000 1.012 298 N HN 0.026 nan 8.380 nan 0.000 0.423 299 S N 0.890 116.602 115.700 0.021 0.000 2.365 299 S HA -0.140 4.331 4.470 0.003 0.000 0.225 299 S C 1.975 176.590 174.600 0.025 0.000 1.039 299 S CA 0.978 59.195 58.200 0.028 0.000 1.033 299 S CB -0.352 62.872 63.200 0.040 0.000 0.887 299 S HN 0.261 nan 8.310 nan 0.000 0.447 300 I N 1.153 121.741 120.570 0.030 0.000 2.142 300 I HA -0.216 3.955 4.170 0.003 0.000 0.240 300 I C 2.491 178.621 176.117 0.022 0.000 1.078 300 I CA 1.270 62.586 61.300 0.025 0.000 1.343 300 I CB -0.328 37.691 38.000 0.032 0.000 1.046 300 I HN 0.228 nan 8.210 nan 0.000 0.405 301 K N 0.321 120.751 120.400 0.051 0.000 2.063 301 K HA -0.231 4.091 4.320 0.003 0.000 0.208 301 K C 2.311 178.944 176.600 0.056 0.000 1.048 301 K CA 1.424 57.770 56.287 0.098 0.000 0.928 301 K CB -0.190 32.351 32.500 0.068 0.000 0.713 301 K HN 0.198 nan 8.250 nan 0.000 0.442 302 R N 0.700 121.219 120.500 0.031 0.000 2.075 302 R HA -0.115 4.227 4.340 0.003 0.000 0.232 302 R C 2.385 178.700 176.300 0.026 0.000 1.126 302 R CA 1.882 57.996 56.100 0.024 0.000 0.963 302 R CB -0.095 30.215 30.300 0.016 0.000 0.858 302 R HN 0.238 nan 8.270 nan 0.000 0.435 303 S N 0.053 115.769 115.700 0.027 0.000 2.402 303 S HA -0.094 4.377 4.470 0.003 0.000 0.229 303 S C 1.854 176.494 174.600 0.067 0.000 1.021 303 S CA 0.634 58.864 58.200 0.050 0.000 0.974 303 S CB -0.146 63.073 63.200 0.032 0.000 0.800 303 S HN 0.171 nan 8.310 nan 0.000 0.484 304 L N 1.922 123.146 121.223 0.002 0.000 2.095 304 L HA 0.186 4.528 4.340 0.003 0.000 0.204 304 L C 1.920 178.832 176.870 0.070 0.000 1.080 304 L CA 1.615 56.430 54.840 -0.042 0.000 0.759 304 L CB -0.903 40.874 42.059 -0.469 0.000 0.914 304 L HN 0.267 nan 8.230 nan 0.000 0.439 305 D N -0.980 119.454 120.400 0.057 0.000 2.324 305 D HA 0.030 4.671 4.640 0.003 0.000 0.212 305 D C 0.616 176.961 176.300 0.075 0.000 0.984 305 D CA 0.535 54.600 54.000 0.107 0.000 0.885 305 D CB 0.541 41.402 40.800 0.102 0.000 0.996 305 D HN 0.351 nan 8.370 nan 0.000 0.505 306 E N 0.371 120.594 120.200 0.039 0.000 3.858 306 E HA 0.386 4.738 4.350 0.003 0.000 0.208 306 E C 0.103 176.673 176.600 -0.050 0.000 1.041 306 E CA -0.354 56.039 56.400 -0.012 0.000 1.368 306 E CB 1.505 31.190 29.700 -0.025 0.000 1.176 306 E HN 0.006 nan 8.360 nan 0.000 0.448 307 G N -0.658 108.141 108.800 -0.002 0.000 2.932 307 G HA2 0.313 4.275 3.960 0.003 0.000 0.283 307 G HA3 0.313 4.275 3.960 0.003 0.000 0.283 307 G C 0.049 174.931 174.900 -0.029 0.000 1.336 307 G CA -0.630 44.466 45.100 -0.006 0.000 1.056 307 G HN 0.101 nan 8.290 nan 0.000 0.522 308 F N -1.126 118.897 119.950 0.123 0.000 2.365 308 F HA 0.126 4.654 4.527 0.002 0.000 0.300 308 F C 1.567 177.288 175.800 -0.131 0.000 1.090 308 F CA 0.988 58.977 58.000 -0.018 0.000 1.408 308 F CB 0.017 38.961 39.000 -0.094 0.000 1.060 308 F HN 0.192 nan 8.300 nan 0.000 0.534 309 F N -0.500 119.611 119.950 0.269 0.000 2.647 309 F HA 0.180 4.709 4.527 0.002 0.000 0.300 309 F C 0.737 176.686 175.800 0.248 0.000 1.106 309 F CA -0.609 57.538 58.000 0.245 0.000 1.313 309 F CB -0.401 38.739 39.000 0.232 0.000 1.007 309 F HN -0.302 nan 8.300 nan 0.000 0.536 310 S N 0.599 116.472 115.700 0.290 0.000 2.452 310 S HA 0.718 5.190 4.470 0.003 0.000 0.284 310 S C 0.292 174.928 174.600 0.060 0.000 1.171 310 S CA -0.422 57.915 58.200 0.229 0.000 1.064 310 S CB 1.771 65.078 63.200 0.179 0.000 0.967 310 S HN 0.194 nan 8.310 nan 0.000 0.484 311 A N 2.457 125.213 122.820 -0.107 0.000 2.992 311 A HA 0.555 4.877 4.320 0.003 0.000 0.263 311 A C 0.088 177.489 177.584 -0.305 0.000 0.928 311 A CA -0.790 51.102 52.037 -0.243 0.000 1.061 311 A CB -0.660 18.147 19.000 -0.322 0.000 1.173 311 A HN 0.924 nan 8.150 nan 0.000 0.482 312 E N 1.393 121.518 120.200 -0.125 0.000 2.230 312 E HA -0.192 4.160 4.350 0.003 0.000 0.206 312 E C -0.332 176.185 176.600 -0.139 0.000 1.309 312 E CA 0.522 56.892 56.400 -0.051 0.000 0.697 312 E CB -1.448 28.223 29.700 -0.049 0.000 1.146 312 E HN 0.776 nan 8.360 nan 0.000 0.363 313 H N 0.833 119.819 119.070 -0.139 0.000 2.771 313 H HA 0.081 4.638 4.556 0.002 0.000 0.364 313 H C 0.775 175.831 175.328 -0.453 0.000 1.133 313 H CA 0.365 56.149 56.048 -0.441 0.000 1.423 313 H CB 0.656 29.907 29.762 -0.851 0.000 1.425 313 H HN 0.319 nan 8.280 nan 0.000 0.606 314 Q N 3.152 122.828 119.800 -0.208 0.000 2.681 314 Q HA 0.071 4.412 4.340 0.003 0.000 0.222 314 Q C 0.478 176.403 176.000 -0.126 0.000 1.258 314 Q CA -0.336 55.408 55.803 -0.098 0.000 1.014 314 Q CB 0.049 28.761 28.738 -0.043 0.000 1.384 314 Q HN 0.540 nan 8.270 nan 0.000 0.570 315 F N 1.355 121.297 119.950 -0.012 0.000 2.171 315 F HA -0.225 4.303 4.527 0.002 0.000 0.300 315 F C 2.416 178.178 175.800 -0.064 0.000 1.090 315 F CA 1.026 58.947 58.000 -0.132 0.000 1.293 315 F CB 0.016 38.880 39.000 -0.227 0.000 1.013 315 F HN 0.503 nan 8.300 nan 0.000 0.486 316 E N 0.372 120.666 120.200 0.157 0.000 2.267 316 E HA -0.232 4.120 4.350 0.003 0.000 0.197 316 E C 1.651 178.307 176.600 0.092 0.000 0.998 316 E CA 1.849 58.312 56.400 0.105 0.000 0.830 316 E CB -1.398 28.348 29.700 0.077 0.000 0.751 316 E HN 0.502 nan 8.360 nan 0.000 0.491 317 T N -1.673 112.928 114.554 0.078 0.000 3.129 317 T HA 0.455 4.807 4.350 0.003 0.000 0.251 317 T C 0.924 175.688 174.700 0.106 0.000 1.117 317 T CA 0.123 62.270 62.100 0.079 0.000 1.034 317 T CB 0.043 68.946 68.868 0.060 0.000 0.968 317 T HN 0.337 nan 8.240 nan 0.000 0.526 318 A N 2.100 125.002 122.820 0.136 0.000 2.540 318 A HA 0.436 4.758 4.320 0.003 0.000 0.239 318 A C 1.496 179.206 177.584 0.210 0.000 1.061 318 A CA 0.325 52.488 52.037 0.209 0.000 0.758 318 A CB 0.056 19.283 19.000 0.378 0.000 0.991 318 A HN 0.573 nan 8.150 nan 0.000 0.502 319 T N -0.193 114.473 114.554 0.186 0.000 3.054 319 T HA 0.514 4.865 4.350 0.003 0.000 0.255 319 T C 0.192 174.993 174.700 0.169 0.000 1.035 319 T CA 0.311 62.506 62.100 0.158 0.000 0.941 319 T CB -0.317 68.620 68.868 0.115 0.000 1.026 319 T HN 0.662 nan 8.240 nan 0.000 0.533 320 M N 1.097 120.820 119.600 0.206 0.000 2.490 320 M HA 0.520 5.002 4.480 0.003 0.000 0.286 320 M C -2.222 174.198 176.300 0.199 0.000 1.185 320 M CA -1.070 54.332 55.300 0.170 0.000 0.912 320 M CB 2.257 34.907 32.600 0.084 0.000 1.744 320 M HN 0.342 nan 8.290 nan 0.000 0.494 321 Y N 0.721 121.007 120.300 -0.022 0.000 2.605 321 Y HA 1.031 5.583 4.550 0.002 0.000 0.343 321 Y C -0.603 175.228 175.900 -0.115 0.000 1.036 321 Y CA -0.573 57.403 58.100 -0.208 0.000 1.065 321 Y CB 1.902 40.121 38.460 -0.402 0.000 1.288 321 Y HN 0.731 nan 8.280 nan 0.000 0.481 322 G N -0.671 108.022 108.800 -0.179 0.000 2.649 322 G HA2 0.695 4.657 3.960 0.003 0.000 0.290 322 G HA3 0.695 4.657 3.960 0.003 0.000 0.290 322 G C -0.931 173.733 174.900 -0.394 0.000 1.426 322 G CA -0.594 44.305 45.100 -0.335 0.000 0.794 322 G HN 1.674 nan 8.290 nan 0.000 0.483 323 G N -1.681 106.595 108.800 -0.873 0.000 2.336 323 G HA2 0.692 4.653 3.960 0.003 0.000 0.300 323 G HA3 0.692 4.653 3.960 0.003 0.000 0.300 323 G C -1.365 172.671 174.900 -1.439 0.000 1.375 323 G CA 0.105 44.618 45.100 -0.978 0.000 0.885 323 G HN 2.017 nan 8.290 nan 0.000 0.599 324 F N -2.362 116.843 119.950 -1.242 0.000 2.725 324 F HA 0.671 5.200 4.527 0.002 0.000 0.311 324 F C -1.083 174.432 175.800 -0.475 0.000 1.121 324 F CA -1.345 56.003 58.000 -1.087 0.000 0.978 324 F CB 1.458 40.078 39.000 -0.634 0.000 1.274 324 F HN 0.851 nan 8.300 nan 0.000 0.440 325 V N 3.931 123.799 119.914 -0.078 0.000 2.328 325 V HA 0.589 4.711 4.120 0.003 0.000 0.278 325 V C -0.965 175.041 176.094 -0.146 0.000 1.021 325 V CA -0.712 61.584 62.300 -0.006 0.000 0.838 325 V CB 1.060 32.927 31.823 0.074 0.000 0.999 325 V HN 0.822 nan 8.190 nan 0.000 0.447 326 L N 8.585 129.685 121.223 -0.205 0.000 2.433 326 L HA 0.568 4.910 4.340 0.003 0.000 0.275 326 L C 0.248 176.768 176.870 -0.583 0.000 1.128 326 L CA 0.586 55.086 54.840 -0.567 0.000 0.875 326 L CB 0.359 41.863 42.059 -0.925 0.000 1.171 326 L HN 0.910 nan 8.230 nan 0.000 0.463 327 R N 4.438 124.684 120.500 -0.424 0.000 2.837 327 R HA 0.806 5.147 4.340 0.003 0.000 0.271 327 R C -2.856 173.562 176.300 0.197 0.000 0.993 327 R CA -2.196 53.768 56.100 -0.226 0.000 0.931 327 R CB -0.043 29.824 30.300 -0.721 0.000 1.206 327 R HN 0.221 nan 8.270 nan 0.000 0.474 328 P HA 0.065 nan 4.420 nan 0.000 0.272 328 P C 0.161 177.568 177.300 0.178 0.000 1.230 328 P CA -0.280 62.956 63.100 0.226 0.000 0.788 328 P CB 1.058 32.895 31.700 0.227 0.000 0.949 329 S N 1.714 117.481 115.700 0.112 0.000 2.359 329 S HA -0.181 4.290 4.470 0.003 0.000 0.224 329 S C 1.690 176.348 174.600 0.096 0.000 1.035 329 S CA 1.782 60.039 58.200 0.094 0.000 1.018 329 S CB -1.073 62.162 63.200 0.058 0.000 0.876 329 S HN 0.661 nan 8.310 nan 0.000 0.448 330 N N 1.683 120.431 118.700 0.080 0.000 2.289 330 N HA -0.066 4.676 4.740 0.003 0.000 0.184 330 N C 0.635 176.207 175.510 0.104 0.000 1.016 330 N CA 1.001 54.090 53.050 0.066 0.000 0.872 330 N CB -0.534 37.967 38.487 0.024 0.000 0.973 330 N HN 0.367 nan 8.380 nan 0.000 0.433 331 A N 1.165 124.099 122.820 0.190 0.000 2.785 331 A HA 0.126 4.447 4.320 0.003 0.000 0.294 331 A C -0.238 177.556 177.584 0.351 0.000 1.597 331 A CA -0.251 51.972 52.037 0.310 0.000 1.283 331 A CB -0.414 18.971 19.000 0.642 0.000 1.088 331 A HN 0.168 nan 8.150 nan 0.000 0.568 332 D N 1.021 121.542 120.400 0.201 0.000 2.328 332 D HA 0.044 4.686 4.640 0.003 0.000 0.226 332 D C 0.992 177.380 176.300 0.147 0.000 1.066 332 D CA 0.375 54.471 54.000 0.159 0.000 0.861 332 D CB -0.156 40.699 40.800 0.092 0.000 0.912 332 D HN 0.693 nan 8.370 nan 0.000 0.521 333 F N -0.242 119.692 119.950 -0.027 0.000 2.259 333 F HA -0.026 4.503 4.527 0.003 0.000 0.298 333 F C 1.145 176.852 175.800 -0.154 0.000 1.088 333 F CA 1.124 59.025 58.000 -0.164 0.000 1.358 333 F CB -0.128 38.672 39.000 -0.333 0.000 1.040 333 F HN -0.089 nan 8.300 nan 0.000 0.505 334 F N 0.655 120.590 119.950 -0.024 0.000 2.615 334 F HA 0.098 4.626 4.527 0.002 0.000 0.297 334 F C 2.093 177.842 175.800 -0.086 0.000 1.124 334 F CA 0.516 58.440 58.000 -0.127 0.000 1.451 334 F CB -0.438 38.627 39.000 0.108 0.000 1.103 334 F HN -0.159 nan 8.300 nan 0.000 0.569 335 K N 0.257 120.731 120.400 0.123 0.000 2.062 335 K HA -0.110 4.212 4.320 0.003 0.000 0.205 335 K C 0.512 177.111 176.600 -0.001 0.000 1.051 335 K CA 0.759 57.090 56.287 0.074 0.000 0.941 335 K CB -0.505 32.042 32.500 0.078 0.000 0.719 335 K HN 0.155 nan 8.250 nan 0.000 0.440 336 D N 0.375 120.739 120.400 -0.059 0.000 2.563 336 D HA -0.113 4.528 4.640 0.003 0.000 0.229 336 D C 1.256 177.509 176.300 -0.079 0.000 1.159 336 D CA 0.088 54.044 54.000 -0.074 0.000 0.869 336 D CB 1.006 41.740 40.800 -0.110 0.000 1.203 336 D HN -0.102 nan 8.370 nan 0.000 0.478 337 V N 2.065 121.953 119.914 -0.044 0.000 2.287 337 V HA -0.266 3.856 4.120 0.003 0.000 0.248 337 V C 1.961 178.023 176.094 -0.054 0.000 1.053 337 V CA 1.777 64.055 62.300 -0.036 0.000 1.027 337 V CB -0.950 30.862 31.823 -0.017 0.000 0.646 337 V HN 0.572 nan 8.190 nan 0.000 0.447 338 N N 1.035 119.701 118.700 -0.057 0.000 2.013 338 N HA -0.168 4.574 4.740 0.003 0.000 0.195 338 N C 1.976 177.424 175.510 -0.103 0.000 1.051 338 N CA 2.466 55.483 53.050 -0.056 0.000 0.851 338 N CB -1.156 37.315 38.487 -0.027 0.000 1.044 338 N HN 0.562 nan 8.380 nan 0.000 0.422 339 T N 1.875 116.311 114.554 -0.196 0.000 2.653 339 T HA -0.187 4.164 4.350 0.003 0.000 0.268 339 T C 1.792 176.377 174.700 -0.192 0.000 1.035 339 T CA 1.445 63.347 62.100 -0.329 0.000 1.154 339 T CB -0.299 68.134 68.868 -0.725 0.000 0.862 339 T HN 0.362 nan 8.240 nan 0.000 0.441 340 E N 1.045 121.164 120.200 -0.134 0.000 2.051 340 E HA -0.153 4.198 4.350 0.003 0.000 0.192 340 E C 2.142 178.686 176.600 -0.094 0.000 0.991 340 E CA 1.349 57.699 56.400 -0.084 0.000 0.799 340 E CB -0.144 29.535 29.700 -0.034 0.000 0.748 340 E HN 0.594 nan 8.360 nan 0.000 0.449 341 N N 0.545 119.199 118.700 -0.076 0.000 2.467 341 N HA -0.106 4.636 4.740 0.003 0.000 0.184 341 N C 1.523 176.985 175.510 -0.079 0.000 1.106 341 N CA 0.417 53.425 53.050 -0.071 0.000 0.892 341 N CB -0.138 38.322 38.487 -0.046 0.000 0.969 341 N HN -0.060 nan 8.380 nan 0.000 0.454 342 R N 1.681 122.132 120.500 -0.082 0.000 2.070 342 R HA 0.140 4.481 4.340 0.003 0.000 0.232 342 R C 1.912 178.155 176.300 -0.094 0.000 1.138 342 R CA 1.252 57.308 56.100 -0.073 0.000 0.936 342 R CB -1.060 29.207 30.300 -0.056 0.000 0.839 342 R HN 0.306 nan 8.270 nan 0.000 0.429 343 I N 0.599 121.092 120.570 -0.127 0.000 2.118 343 I HA -0.353 3.818 4.170 0.003 0.000 0.241 343 I C 2.681 178.661 176.117 -0.229 0.000 1.070 343 I CA 1.997 63.178 61.300 -0.198 0.000 1.327 343 I CB -0.469 37.340 38.000 -0.318 0.000 1.034 343 I HN 0.282 nan 8.210 nan 0.000 0.405 344 R N 1.214 121.585 120.500 -0.216 0.000 2.133 344 R HA -0.222 4.119 4.340 0.003 0.000 0.247 344 R C 1.899 178.122 176.300 -0.128 0.000 1.151 344 R CA 2.160 58.152 56.100 -0.180 0.000 0.971 344 R CB -0.180 30.047 30.300 -0.121 0.000 0.866 344 R HN 0.413 nan 8.270 nan 0.000 0.447 345 N N -0.809 117.831 118.700 -0.101 0.000 2.368 345 N HA -0.043 4.699 4.740 0.003 0.000 0.176 345 N C 1.452 176.915 175.510 -0.079 0.000 1.021 345 N CA 1.487 54.489 53.050 -0.080 0.000 0.888 345 N CB -0.246 38.200 38.487 -0.068 0.000 0.995 345 N HN 0.200 nan 8.380 nan 0.000 0.437 346 T N 2.198 116.708 114.554 -0.073 0.000 2.674 346 T HA 0.027 4.379 4.350 0.003 0.000 0.265 346 T C 2.093 176.818 174.700 0.042 0.000 1.039 346 T CA 0.736 62.811 62.100 -0.042 0.000 1.150 346 T CB -0.316 68.536 68.868 -0.027 0.000 0.864 346 T HN 0.107 nan 8.240 nan 0.000 0.427 347 L N 0.814 122.066 121.223 0.048 0.000 2.131 347 L HA -0.028 4.314 4.340 0.003 0.000 0.210 347 L C 2.991 179.953 176.870 0.154 0.000 1.092 347 L CA 1.201 56.148 54.840 0.177 0.000 0.759 347 L CB -1.104 40.961 42.059 0.009 0.000 0.903 347 L HN 0.372 nan 8.230 nan 0.000 0.435 348 G N -0.142 108.658 108.800 -0.001 0.000 2.450 348 G HA2 -0.259 3.703 3.960 0.003 0.000 0.220 348 G HA3 -0.259 3.703 3.960 0.003 0.000 0.220 348 G C 1.405 176.266 174.900 -0.064 0.000 1.130 348 G CA 0.573 45.653 45.100 -0.034 0.000 0.760 348 G HN 0.430 nan 8.290 nan 0.000 0.557 349 E N -0.871 119.240 120.200 -0.149 0.000 2.338 349 E HA -0.060 4.291 4.350 0.003 0.000 0.197 349 E C 1.806 178.144 176.600 -0.436 0.000 1.007 349 E CA 0.632 56.844 56.400 -0.313 0.000 0.849 349 E CB -0.076 29.354 29.700 -0.450 0.000 0.774 349 E HN 0.719 nan 8.360 nan 0.000 0.506 350 Y N 0.062 120.233 120.300 -0.216 0.000 2.239 350 Y HA 0.128 4.680 4.550 0.003 0.000 0.293 350 Y C 0.991 176.787 175.900 -0.174 0.000 1.126 350 Y CA 0.292 58.185 58.100 -0.345 0.000 1.128 350 Y CB 0.473 38.479 38.460 -0.758 0.000 1.066 350 Y HN -0.231 nan 8.280 nan 0.000 0.516 351 K N 0.213 120.658 120.400 0.076 0.000 2.468 351 K HA 0.314 4.635 4.320 0.003 0.000 0.252 351 K C -1.210 175.456 176.600 0.110 0.000 0.932 351 K CA -0.748 55.613 56.287 0.124 0.000 0.794 351 K CB 1.462 34.107 32.500 0.240 0.000 1.241 351 K HN -0.081 nan 8.250 nan 0.000 0.428 352 R N 5.428 125.963 120.500 0.058 0.000 2.345 352 R HA 0.123 4.465 4.340 0.003 0.000 0.331 352 R C 0.701 177.006 176.300 0.007 0.000 1.067 352 R CA 0.078 56.187 56.100 0.016 0.000 0.962 352 R CB -0.038 30.268 30.300 0.010 0.000 0.987 352 R HN 0.758 nan 8.270 nan 0.000 0.451 353 L N 2.821 123.993 121.223 -0.086 0.000 2.197 353 L HA -0.273 4.068 4.340 0.003 0.000 0.215 353 L C 1.164 178.034 176.870 0.000 0.000 1.095 353 L CA 1.151 55.861 54.840 -0.217 0.000 0.764 353 L CB -0.327 41.485 42.059 -0.412 0.000 0.897 353 L HN 0.601 nan 8.230 nan 0.000 0.436 354 D N -0.008 120.404 120.400 0.020 0.000 2.350 354 D HA -0.110 4.532 4.640 0.003 0.000 0.216 354 D C 1.608 177.955 176.300 0.078 0.000 0.968 354 D CA 0.835 54.870 54.000 0.057 0.000 0.894 354 D CB 0.104 40.925 40.800 0.034 0.000 0.909 354 D HN 0.473 nan 8.370 nan 0.000 0.520 355 E N -0.437 119.815 120.200 0.085 0.000 2.526 355 E HA 0.203 4.554 4.350 0.003 0.000 0.208 355 E C 0.262 176.937 176.600 0.124 0.000 0.997 355 E CA -0.001 56.453 56.400 0.091 0.000 0.961 355 E CB 0.839 30.584 29.700 0.075 0.000 1.030 355 E HN 0.343 nan 8.360 nan 0.000 0.483 356 I N -2.886 117.788 120.570 0.173 0.000 2.752 356 I HA 0.616 4.788 4.170 0.003 0.000 0.295 356 I C -0.499 175.785 176.117 0.279 0.000 1.219 356 I CA -1.585 59.848 61.300 0.221 0.000 1.030 356 I CB 1.641 39.805 38.000 0.274 0.000 1.259 356 I HN -0.267 nan 8.210 nan 0.000 0.423 357 A N 3.341 126.270 122.820 0.182 0.000 2.483 357 A HA 0.828 5.149 4.320 0.003 0.000 0.238 357 A C 0.578 178.139 177.584 -0.039 0.000 1.070 357 A CA 0.797 52.891 52.037 0.095 0.000 0.770 357 A CB -0.286 18.742 19.000 0.046 0.000 1.008 357 A HN 1.775 nan 8.150 nan 0.000 0.497 358 G N 0.139 108.788 108.800 -0.252 0.000 2.343 358 G HA2 0.456 4.417 3.960 0.003 0.000 0.289 358 G HA3 0.456 4.417 3.960 0.003 0.000 0.289 358 G C -1.185 173.330 174.900 -0.641 0.000 1.295 358 G CA -0.184 44.462 45.100 -0.757 0.000 0.869 358 G HN 0.925 nan 8.290 nan 0.000 0.522 359 K N -1.066 118.963 120.400 -0.617 0.000 2.562 359 K HA 0.638 4.960 4.320 0.003 0.000 0.267 359 K C -2.299 174.351 176.600 0.084 0.000 0.938 359 K CA -0.875 55.374 56.287 -0.062 0.000 0.840 359 K CB 2.284 34.857 32.500 0.121 0.000 1.390 359 K HN 0.606 nan 8.250 nan 0.000 0.428 360 F N 1.915 121.920 119.950 0.092 0.000 2.612 360 F HA 0.512 5.040 4.527 0.002 0.000 0.332 360 F C -0.144 175.709 175.800 0.088 0.000 1.167 360 F CA -0.220 57.818 58.000 0.063 0.000 0.970 360 F CB 1.681 40.760 39.000 0.131 0.000 1.234 360 F HN 0.604 nan 8.300 nan 0.000 0.453 361 G N 2.555 111.232 108.800 -0.205 0.000 2.552 361 G HA2 0.488 4.449 3.960 0.003 0.000 0.318 361 G HA3 0.488 4.449 3.960 0.003 0.000 0.318 361 G C -1.481 173.399 174.900 -0.034 0.000 1.240 361 G CA -0.619 44.469 45.100 -0.020 0.000 1.002 361 G HN 0.593 nan 8.290 nan 0.000 0.493 362 D N -0.782 119.622 120.400 0.007 0.000 2.846 362 D HA 0.299 4.941 4.640 0.003 0.000 0.279 362 D C -2.914 173.352 176.300 -0.057 0.000 1.222 362 D CA -1.435 52.564 54.000 -0.002 0.000 0.769 362 D CB 1.163 42.015 40.800 0.087 0.000 1.299 362 D HN 0.095 nan 8.370 nan 0.000 0.537 363 P HA 0.243 nan 4.420 nan 0.000 0.272 363 P C 0.243 177.456 177.300 -0.145 0.000 1.230 363 P CA -0.324 62.692 63.100 -0.140 0.000 0.788 363 P CB 1.143 32.702 31.700 -0.235 0.000 0.949 364 I N 1.607 122.151 120.570 -0.044 0.000 2.577 364 I HA 0.550 4.722 4.170 0.003 0.000 0.305 364 I C -0.294 175.874 176.117 0.085 0.000 0.986 364 I CA -0.321 61.006 61.300 0.045 0.000 1.189 364 I CB 1.087 39.142 38.000 0.091 0.000 1.355 364 I HN 0.490 nan 8.210 nan 0.000 0.476 365 W N 3.551 124.720 121.300 -0.217 0.000 3.146 365 W HA 0.332 4.994 4.660 0.004 0.000 0.319 365 W C -1.194 175.249 176.519 -0.127 0.000 1.258 365 W CA -1.421 55.766 57.345 -0.263 0.000 1.189 365 W CB 0.060 29.107 29.460 -0.689 0.000 1.412 365 W HN 0.339 nan 8.180 nan 0.000 0.567 366 D N 2.401 122.729 120.400 -0.120 0.000 2.924 366 D HA 0.072 4.714 4.640 0.003 0.000 0.239 366 D C -0.281 175.687 176.300 -0.553 0.000 1.198 366 D CA 0.824 54.679 54.000 -0.242 0.000 0.958 366 D CB -0.335 40.401 40.800 -0.105 0.000 1.169 366 D HN 0.235 nan 8.370 nan 0.000 0.438 367 N N -0.479 117.658 118.700 -0.937 0.000 2.571 367 N HA 0.182 4.923 4.740 0.003 0.000 0.273 367 N C 0.142 175.329 175.510 -0.539 0.000 1.340 367 N CA -0.488 51.957 53.050 -1.008 0.000 0.789 367 N CB 1.702 38.995 38.487 -1.990 0.000 1.514 367 N HN -0.091 nan 8.380 nan 0.000 0.499 368 E N -0.396 119.630 120.200 -0.289 0.000 2.538 368 E HA 0.091 4.442 4.350 0.003 0.000 0.207 368 E C -0.744 176.005 176.600 0.248 0.000 1.002 368 E CA -0.054 56.362 56.400 0.027 0.000 0.952 368 E CB 0.414 30.148 29.700 0.057 0.000 1.031 368 E HN 0.479 nan 8.360 nan 0.000 0.476 369 Y N -1.425 118.948 120.300 0.121 0.000 2.675 369 Y HA 0.835 5.387 4.550 0.002 0.000 0.328 369 Y C -0.686 175.435 175.900 0.368 0.000 1.092 369 Y CA -1.722 56.501 58.100 0.205 0.000 1.190 369 Y CB 0.936 39.459 38.460 0.105 0.000 1.350 369 Y HN -0.215 nan 8.280 nan 0.000 0.525 370 A N 1.050 124.118 122.820 0.413 0.000 2.393 370 A HA 0.748 5.069 4.320 0.003 0.000 0.306 370 A C -1.863 175.849 177.584 0.212 0.000 1.050 370 A CA -0.777 51.381 52.037 0.201 0.000 0.724 370 A CB 1.368 20.409 19.000 0.069 0.000 1.248 370 A HN 0.701 nan 8.150 nan 0.000 0.424 371 V N 0.846 120.779 119.914 0.032 0.000 2.540 371 V HA 0.479 4.601 4.120 0.003 0.000 0.302 371 V C -0.417 175.627 176.094 -0.082 0.000 1.035 371 V CA -0.669 61.625 62.300 -0.009 0.000 0.873 371 V CB 1.367 33.185 31.823 -0.009 0.000 0.992 371 V HN 1.031 nan 8.190 nan 0.000 0.428 372 C N 6.476 125.690 119.300 -0.144 0.000 2.271 372 C HA 0.677 5.139 4.460 0.003 0.000 0.323 372 C C -0.548 174.298 174.990 -0.239 0.000 1.245 372 C CA -0.636 58.343 59.018 -0.065 0.000 1.548 372 C CB -0.845 26.940 27.740 0.075 0.000 2.214 372 C HN 0.804 nan 8.230 nan 0.000 0.477 373 Y N 3.840 123.934 120.300 -0.344 0.000 2.330 373 Y HA 0.506 5.058 4.550 0.002 0.000 0.336 373 Y C 0.973 176.610 175.900 -0.438 0.000 1.036 373 Y CA -0.240 57.579 58.100 -0.469 0.000 1.125 373 Y CB 1.633 39.576 38.460 -0.861 0.000 1.194 373 Y HN 0.535 nan 8.280 nan 0.000 0.469 374 T N 5.168 119.654 114.554 -0.115 0.000 2.848 374 T HA 0.652 5.003 4.350 0.003 0.000 0.285 374 T C -0.659 173.985 174.700 -0.093 0.000 0.995 374 T CA -0.628 61.438 62.100 -0.056 0.000 0.970 374 T CB 0.880 69.776 68.868 0.047 0.000 0.976 374 T HN 0.388 nan 8.240 nan 0.000 0.441 375 I N 2.733 123.203 120.570 -0.166 0.000 2.499 375 I HA 0.508 4.680 4.170 0.003 0.000 0.288 375 I C -1.265 174.740 176.117 -0.186 0.000 1.048 375 I CA -0.826 60.405 61.300 -0.115 0.000 1.062 375 I CB 1.797 39.729 38.000 -0.114 0.000 1.238 375 I HN 0.518 nan 8.210 nan 0.000 0.426 376 F N 4.450 124.431 119.950 0.053 0.000 2.467 376 F HA 0.767 5.296 4.527 0.002 0.000 0.336 376 F C 0.418 176.233 175.800 0.024 0.000 1.123 376 F CA -0.380 57.674 58.000 0.091 0.000 0.964 376 F CB 1.938 41.020 39.000 0.137 0.000 1.136 376 F HN 0.475 nan 8.300 nan 0.000 0.447 377 A N 1.566 124.507 122.820 0.202 0.000 2.387 377 A HA 0.740 5.061 4.320 0.003 0.000 0.303 377 A C 0.692 178.360 177.584 0.140 0.000 1.145 377 A CA -0.308 51.805 52.037 0.126 0.000 0.801 377 A CB 0.996 20.046 19.000 0.084 0.000 1.342 377 A HN 1.458 nan 8.150 nan 0.000 0.440 378 G N -1.010 107.853 108.800 0.104 0.000 2.148 378 G HA2 -0.212 3.750 3.960 0.003 0.000 0.254 378 G HA3 -0.212 3.750 3.960 0.003 0.000 0.254 378 G C 0.271 175.247 174.900 0.127 0.000 0.981 378 G CA 0.778 45.941 45.100 0.105 0.000 0.670 378 G HN 0.715 nan 8.290 nan 0.000 0.528 379 M N 0.275 119.959 119.600 0.140 0.000 2.198 379 M HA 0.458 4.940 4.480 0.003 0.000 0.315 379 M C 1.281 177.713 176.300 0.220 0.000 1.134 379 M CA 0.386 55.764 55.300 0.130 0.000 1.171 379 M CB 0.624 33.248 32.600 0.040 0.000 1.413 379 M HN 0.145 nan 8.290 nan 0.000 0.467 380 T N 0.634 115.272 114.554 0.141 0.000 2.849 380 T HA 0.397 4.748 4.350 0.003 0.000 0.276 380 T C -0.269 174.421 174.700 -0.016 0.000 0.971 380 T CA -0.851 61.335 62.100 0.143 0.000 0.949 380 T CB 0.674 69.580 68.868 0.064 0.000 1.093 380 T HN 0.599 nan 8.240 nan 0.000 0.545 381 M N 3.249 122.767 119.600 -0.137 0.000 2.286 381 M HA 0.147 4.629 4.480 0.003 0.000 0.365 381 M C -2.259 173.769 176.300 -0.453 0.000 1.443 381 M CA -0.829 54.138 55.300 -0.555 0.000 0.951 381 M CB 0.294 32.670 32.600 -0.374 0.000 1.961 381 M HN 0.196 nan 8.290 nan 0.000 0.468 382 P HA 0.091 nan 4.420 nan 0.000 0.271 382 P C -0.580 176.596 177.300 -0.206 0.000 1.218 382 P CA 0.024 62.898 63.100 -0.376 0.000 0.780 382 P CB 0.474 31.848 31.700 -0.543 0.000 0.901 383 K N 1.463 121.777 120.400 -0.143 0.000 2.365 383 K HA -0.121 4.200 4.320 0.003 0.000 0.199 383 K C 1.878 178.455 176.600 -0.037 0.000 1.045 383 K CA 0.712 56.968 56.287 -0.053 0.000 0.962 383 K CB -0.137 32.341 32.500 -0.036 0.000 0.759 383 K HN 0.237 nan 8.250 nan 0.000 0.469 384 R N 0.627 121.078 120.500 -0.082 0.000 2.170 384 R HA -0.221 4.120 4.340 0.003 0.000 0.242 384 R C 1.885 178.169 176.300 -0.026 0.000 1.145 384 R CA 1.347 57.407 56.100 -0.066 0.000 0.984 384 R CB -0.633 29.608 30.300 -0.098 0.000 0.869 384 R HN 0.314 nan 8.270 nan 0.000 0.455 385 Y N 0.085 120.313 120.300 -0.118 0.000 2.165 385 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 385 Y C 1.708 177.574 175.900 -0.056 0.000 1.155 385 Y CA 2.054 60.104 58.100 -0.084 0.000 1.164 385 Y CB -0.103 38.297 38.460 -0.100 0.000 0.978 385 Y HN 0.076 nan 8.280 nan 0.000 0.513 386 I N -0.423 120.152 120.570 0.009 0.000 2.233 386 I HA -0.277 3.894 4.170 0.003 0.000 0.243 386 I C 2.654 178.709 176.117 -0.104 0.000 1.093 386 I CA 1.518 62.784 61.300 -0.057 0.000 1.380 386 I CB -0.582 37.435 38.000 0.028 0.000 1.067 386 I HN 0.338 nan 8.210 nan 0.000 0.413 387 S N 0.896 116.552 115.700 -0.073 0.000 2.423 387 S HA -0.089 4.382 4.470 0.003 0.000 0.231 387 S C 1.996 176.542 174.600 -0.091 0.000 1.014 387 S CA 0.736 58.893 58.200 -0.070 0.000 0.965 387 S CB -0.594 62.575 63.200 -0.053 0.000 0.785 387 S HN 0.384 nan 8.310 nan 0.000 0.495 388 L N 1.012 122.163 121.223 -0.120 0.000 2.044 388 L HA 0.019 4.361 4.340 0.003 0.000 0.205 388 L C 3.223 179.996 176.870 -0.162 0.000 1.075 388 L CA 1.161 55.923 54.840 -0.130 0.000 0.747 388 L CB -0.972 41.006 42.059 -0.136 0.000 0.903 388 L HN 0.480 nan 8.230 nan 0.000 0.435 389 A N 0.053 122.719 122.820 -0.255 0.000 1.903 389 A HA -0.308 4.014 4.320 0.003 0.000 0.219 389 A C 2.378 179.881 177.584 -0.134 0.000 1.191 389 A CA 2.180 54.073 52.037 -0.240 0.000 0.638 389 A CB -0.681 18.126 19.000 -0.323 0.000 0.823 389 A HN 0.377 nan 8.150 nan 0.000 0.451 390 R N -0.349 120.085 120.500 -0.110 0.000 2.082 390 R HA -0.158 4.183 4.340 0.003 0.000 0.228 390 R C 2.076 178.338 176.300 -0.064 0.000 1.140 390 R CA 1.845 57.902 56.100 -0.072 0.000 0.920 390 R CB -0.445 29.819 30.300 -0.059 0.000 0.828 390 R HN 0.655 nan 8.270 nan 0.000 0.430 391 E N -1.016 119.145 120.200 -0.065 0.000 2.331 391 E HA -0.155 4.196 4.350 0.003 0.000 0.199 391 E C 1.658 178.228 176.600 -0.050 0.000 1.008 391 E CA 0.922 57.290 56.400 -0.054 0.000 0.843 391 E CB -0.077 29.590 29.700 -0.054 0.000 0.761 391 E HN 0.629 nan 8.360 nan 0.000 0.507 392 G N 1.756 110.521 108.800 -0.059 0.000 2.411 392 G HA2 -0.242 3.720 3.960 0.003 0.000 0.213 392 G HA3 -0.242 3.720 3.960 0.003 0.000 0.213 392 G C 1.475 176.351 174.900 -0.040 0.000 1.166 392 G CA 0.593 45.663 45.100 -0.049 0.000 0.802 392 G HN 0.173 nan 8.290 nan 0.000 0.533 393 K N 0.717 121.090 120.400 -0.044 0.000 2.155 393 K HA 0.059 4.380 4.320 0.003 0.000 0.203 393 K C 2.029 178.612 176.600 -0.029 0.000 1.052 393 K CA 1.255 57.521 56.287 -0.035 0.000 0.948 393 K CB -0.180 32.298 32.500 -0.038 0.000 0.728 393 K HN 0.348 nan 8.250 nan 0.000 0.448 394 E N 0.960 121.141 120.200 -0.032 0.000 2.047 394 E HA -0.139 4.213 4.350 0.003 0.000 0.191 394 E C 2.031 178.617 176.600 -0.023 0.000 0.987 394 E CA 1.114 57.497 56.400 -0.027 0.000 0.799 394 E CB -0.050 29.633 29.700 -0.029 0.000 0.752 394 E HN 0.290 nan 8.360 nan 0.000 0.449 395 L N 0.338 121.546 121.223 -0.025 0.000 2.395 395 L HA -0.038 4.304 4.340 0.003 0.000 0.218 395 L C 2.253 179.112 176.870 -0.017 0.000 1.130 395 L CA 0.250 55.078 54.840 -0.020 0.000 0.826 395 L CB -0.104 41.942 42.059 -0.021 0.000 0.941 395 L HN 0.125 nan 8.230 nan 0.000 0.451 396 A N -0.186 122.623 122.820 -0.018 0.000 1.855 396 A HA -0.234 4.087 4.320 0.003 0.000 0.215 396 A C 2.083 179.659 177.584 -0.013 0.000 1.191 396 A CA 1.578 53.606 52.037 -0.015 0.000 0.613 396 A CB -0.388 18.602 19.000 -0.016 0.000 0.829 396 A HN 0.417 nan 8.150 nan 0.000 0.442 397 E N -0.474 119.718 120.200 -0.014 0.000 2.038 397 E HA -0.243 4.108 4.350 0.003 0.000 0.195 397 E C 2.101 178.694 176.600 -0.011 0.000 1.000 397 E CA 1.558 57.951 56.400 -0.012 0.000 0.803 397 E CB -0.159 29.534 29.700 -0.013 0.000 0.750 397 E HN 0.620 nan 8.360 nan 0.000 0.448 398 K N 0.705 121.098 120.400 -0.012 0.000 2.077 398 K HA -0.313 4.008 4.320 0.003 0.000 0.213 398 K C 2.069 178.663 176.600 -0.009 0.000 1.051 398 K CA 2.102 58.383 56.287 -0.011 0.000 0.929 398 K CB -0.003 32.489 32.500 -0.013 0.000 0.715 398 K HN 0.130 nan 8.250 nan 0.000 0.451 399 Q N -0.424 119.371 119.800 -0.009 0.000 2.163 399 Q HA -0.152 4.189 4.340 0.003 0.000 0.198 399 Q C 2.068 178.064 176.000 -0.006 0.000 0.954 399 Q CA 1.358 57.157 55.803 -0.007 0.000 0.851 399 Q CB 0.065 28.799 28.738 -0.007 0.000 0.928 399 Q HN 0.537 nan 8.270 nan 0.000 0.459 400 E N 1.328 121.524 120.200 -0.007 0.000 2.077 400 E HA -0.258 4.093 4.350 0.003 0.000 0.193 400 E C 1.853 178.450 176.600 -0.005 0.000 0.989 400 E CA 1.423 57.819 56.400 -0.006 0.000 0.800 400 E CB 0.004 29.700 29.700 -0.006 0.000 0.746 400 E HN 0.331 nan 8.360 nan 0.000 0.452 401 Q N 0.299 120.095 119.800 -0.006 0.000 2.083 401 Q HA -0.078 4.263 4.340 0.003 0.000 0.198 401 Q C 2.480 178.477 176.000 -0.005 0.000 0.969 401 Q CA 1.307 57.106 55.803 -0.006 0.000 0.838 401 Q CB -0.089 28.645 28.738 -0.007 0.000 0.900 401 Q HN 0.353 nan 8.270 nan 0.000 0.436 402 L N 0.413 121.633 121.223 -0.006 0.000 1.971 402 L HA -0.270 4.071 4.340 0.003 0.000 0.215 402 L C 2.656 179.524 176.870 -0.004 0.000 1.072 402 L CA 1.464 56.301 54.840 -0.005 0.000 0.758 402 L CB -0.488 41.567 42.059 -0.005 0.000 0.889 402 L HN 0.213 nan 8.230 nan 0.000 0.433 403 R N -0.420 120.078 120.500 -0.004 0.000 2.189 403 R HA -0.330 4.012 4.340 0.003 0.000 0.252 403 R C 2.176 178.474 176.300 -0.003 0.000 1.134 403 R CA 2.263 58.361 56.100 -0.003 0.000 0.954 403 R CB -0.494 29.804 30.300 -0.003 0.000 0.890 403 R HN 0.485 nan 8.270 nan 0.000 0.443 404 A N 0.407 123.225 122.820 -0.003 0.000 1.898 404 A HA -0.175 4.147 4.320 0.003 0.000 0.216 404 A C 2.007 179.590 177.584 -0.003 0.000 1.181 404 A CA 1.438 53.473 52.037 -0.003 0.000 0.620 404 A CB -0.528 18.470 19.000 -0.003 0.000 0.819 404 A HN 0.525 nan 8.150 nan 0.000 0.442 405 E N 0.262 120.460 120.200 -0.003 0.000 2.204 405 E HA -0.110 4.241 4.350 0.003 0.000 0.194 405 E C 1.943 178.541 176.600 -0.003 0.000 0.989 405 E CA 1.026 57.424 56.400 -0.003 0.000 0.824 405 E CB -0.157 29.541 29.700 -0.004 0.000 0.756 405 E HN 0.510 nan 8.360 nan 0.000 0.477 406 A N 0.854 123.673 122.820 -0.003 0.000 1.935 406 A HA -0.107 4.214 4.320 0.003 0.000 0.214 406 A C 2.135 179.718 177.584 -0.002 0.000 1.178 406 A CA 0.947 52.982 52.037 -0.003 0.000 0.640 406 A CB -0.294 18.704 19.000 -0.002 0.000 0.825 406 A HN 0.234 nan 8.150 nan 0.000 0.447 407 Q N -0.078 119.721 119.800 -0.002 0.000 2.123 407 Q HA -0.143 4.199 4.340 0.003 0.000 0.199 407 Q C 2.276 178.275 176.000 -0.002 0.000 0.966 407 Q CA 1.248 57.050 55.803 -0.002 0.000 0.845 407 Q CB -0.195 28.542 28.738 -0.002 0.000 0.907 407 Q HN 0.691 nan 8.270 nan 0.000 0.439 408 R N 0.877 121.376 120.500 -0.002 0.000 2.097 408 R HA -0.211 4.131 4.340 0.003 0.000 0.236 408 R C 2.454 178.753 176.300 -0.002 0.000 1.135 408 R CA 2.241 58.340 56.100 -0.002 0.000 0.934 408 R CB -0.230 30.068 30.300 -0.002 0.000 0.846 408 R HN 0.104 nan 8.270 nan 0.000 0.431 409 K N 0.308 120.706 120.400 -0.002 0.000 2.063 409 K HA -0.273 4.048 4.320 0.003 0.000 0.208 409 K C 2.200 178.799 176.600 -0.002 0.000 1.048 409 K CA 2.065 58.351 56.287 -0.002 0.000 0.928 409 K CB -0.154 32.345 32.500 -0.002 0.000 0.713 409 K HN 0.282 nan 8.250 nan 0.000 0.442 410 Q N 0.547 120.346 119.800 -0.002 0.000 2.135 410 Q HA -0.169 4.172 4.340 0.003 0.000 0.204 410 Q C 0.272 176.272 176.000 -0.001 0.000 0.981 410 Q CA 1.942 57.744 55.803 -0.001 0.000 0.856 410 Q CB 0.009 28.747 28.738 -0.001 0.000 0.902 410 Q HN 0.395 nan 8.270 nan 0.000 0.425 411 D N 0.000 120.399 120.400 -0.001 0.000 6.856 411 D HA 0.000 4.641 4.640 0.003 0.000 0.175 411 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 411 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 411 D HN 0.000 nan 8.370 nan 0.000 0.683