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 1grg_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLASAR RAAELGARAA VVESHKLGGT XVNVGCVPKK DATA SEQUENCE VMWNTAVHSE FMHDHADYGF PSCEGKFNWR VIKEKRDAYV SRLNAIYQNN DATA SEQUENCE LTKSHIEIIR GHAAFTSDPK PTIEVSGKKY TAPHILIATG GMPSTPHESQ DATA SEQUENCE IPGASLGITS DGFFQLEELP GRSVIVGAGY IAVEMAGILS ALGSKTSLMI DATA SEQUENCE RHDKVLRSFD SMISTNCTEE LENAGVEVLK FSQVKEVKKT LSGLEVSMVT DATA SEQUENCE AVPGRLPVMT MIPDVDCLLW AIGRVPNTKD LSLNKLGIQT DDKGHIIVDE DATA SEQUENCE FQNTNVKGIY AVGDVCGKAL LTPVAIAAGR KLAHRLFEYK EDSKLDYNNI DATA SEQUENCE PTVVFSHPPI GTVGLTEDEA IHKYGIENVK TYSTSFTPMY HAVTKRKTKC DATA SEQUENCE VMKMVCANKE EKVVGIHMQG LGCDEMLQGF AVAVKMGATK ADFDNTVAIH DATA SEQUENCE PTSSEELVTL R 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.042 176.094 -0.087 0.000 1.182 18 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 18 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 19 A N 2.768 125.515 122.820 -0.122 0.000 2.409 19 A HA 0.798 5.118 4.320 0.000 0.000 0.262 19 A C 0.373 177.964 177.584 0.012 0.000 1.113 19 A CA 0.224 52.225 52.037 -0.060 0.000 0.790 19 A CB 1.095 20.109 19.000 0.023 0.000 1.046 19 A HN 1.096 nan 8.150 nan 0.000 0.496 20 S N 1.465 117.093 115.700 -0.121 0.000 2.501 20 S HA 0.774 5.245 4.470 0.000 0.000 0.301 20 S C -1.116 173.345 174.600 -0.232 0.000 1.096 20 S CA -0.355 57.817 58.200 -0.047 0.000 1.063 20 S CB 0.314 63.510 63.200 -0.007 0.000 1.042 20 S HN 0.513 nan 8.310 nan 0.000 0.494 21 Y N 1.056 121.432 120.300 0.127 0.000 2.665 21 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 21 Y C 0.998 177.000 175.900 0.170 0.000 1.085 21 Y CA -0.867 57.312 58.100 0.132 0.000 1.096 21 Y CB 1.109 39.646 38.460 0.127 0.000 1.301 21 Y HN 0.546 nan 8.280 nan 0.000 0.493 22 D N -0.365 120.256 120.400 0.367 0.000 2.213 22 D HA -0.075 4.565 4.640 0.000 0.000 0.205 22 D C -0.739 175.913 176.300 0.586 0.000 0.961 22 D CA 1.701 55.933 54.000 0.387 0.000 0.853 22 D CB 0.407 41.362 40.800 0.257 0.000 0.967 22 D HN 0.250 nan 8.370 nan 0.000 0.496 23 Y N 0.300 120.773 120.300 0.288 0.000 2.401 23 Y HA 0.419 4.969 4.550 0.000 0.000 0.330 23 Y C -1.592 174.384 175.900 0.128 0.000 1.071 23 Y CA -1.032 57.236 58.100 0.280 0.000 1.049 23 Y CB 1.027 39.576 38.460 0.148 0.000 1.239 23 Y HN -0.276 nan 8.280 nan 0.000 0.437 24 L N 6.505 127.743 121.223 0.025 0.000 2.325 24 L HA 0.660 5.000 4.340 0.000 0.000 0.281 24 L C -1.150 175.516 176.870 -0.341 0.000 1.004 24 L CA -1.078 53.653 54.840 -0.181 0.000 0.823 24 L CB 1.693 43.728 42.059 -0.041 0.000 1.236 24 L HN 0.404 nan 8.230 nan 0.000 0.415 25 V N 5.580 125.250 119.914 -0.406 0.000 2.384 25 V HA 0.397 4.517 4.120 0.000 0.000 0.287 25 V C 0.154 176.097 176.094 -0.252 0.000 1.020 25 V CA -0.384 61.696 62.300 -0.367 0.000 0.850 25 V CB 1.877 33.464 31.823 -0.392 0.000 0.987 25 V HN 0.500 nan 8.190 nan 0.000 0.436 26 I N 4.887 125.344 120.570 -0.189 0.000 2.291 26 I HA 0.704 4.874 4.170 0.000 0.000 0.290 26 I C 0.714 176.754 176.117 -0.128 0.000 1.050 26 I CA -0.030 61.161 61.300 -0.183 0.000 1.245 26 I CB 1.028 38.911 38.000 -0.194 0.000 1.405 26 I HN 0.844 nan 8.210 nan 0.000 0.478 27 G N 3.590 112.312 108.800 -0.129 0.000 3.187 27 G HA2 0.058 4.018 3.960 0.000 0.000 0.682 27 G HA3 0.058 4.018 3.960 0.000 0.000 0.682 27 G C -0.139 174.705 174.900 -0.093 0.000 1.266 27 G CA -0.562 44.486 45.100 -0.086 0.000 0.902 27 G HN 0.918 nan 8.290 nan 0.000 0.589 28 G N 0.621 109.369 108.800 -0.085 0.000 4.294 28 G HA2 0.684 4.644 3.960 0.000 0.000 0.301 28 G HA3 0.684 4.644 3.960 0.000 0.000 0.301 28 G C 0.776 175.608 174.900 -0.114 0.000 1.321 28 G CA 0.885 45.926 45.100 -0.098 0.000 1.190 28 G HN 1.237 nan 8.290 nan 0.000 0.600 29 G N -0.115 108.624 108.800 -0.101 0.000 2.702 29 G HA2 0.401 4.361 3.960 0.000 0.000 0.254 29 G HA3 0.401 4.361 3.960 0.000 0.000 0.254 29 G C 1.184 176.007 174.900 -0.129 0.000 1.380 29 G CA 0.319 45.345 45.100 -0.123 0.000 1.042 29 G HN 0.152 nan 8.290 nan 0.000 0.557 30 S N -0.249 115.381 115.700 -0.116 0.000 2.377 30 S HA -0.186 4.284 4.470 0.000 0.000 0.224 30 S C 2.495 177.069 174.600 -0.043 0.000 1.042 30 S CA 2.096 60.244 58.200 -0.086 0.000 1.086 30 S CB -0.889 62.282 63.200 -0.048 0.000 0.995 30 S HN 0.815 nan 8.310 nan 0.000 0.428 31 G N 0.731 109.520 108.800 -0.018 0.000 2.421 31 G HA2 -0.014 3.946 3.960 0.000 0.000 0.216 31 G HA3 -0.014 3.946 3.960 0.000 0.000 0.216 31 G C 1.445 176.349 174.900 0.007 0.000 1.171 31 G CA 1.008 46.114 45.100 0.011 0.000 0.775 31 G HN 0.585 nan 8.290 nan 0.000 0.543 32 G N 1.003 109.791 108.800 -0.021 0.000 2.433 32 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 32 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 32 G C 1.826 176.697 174.900 -0.048 0.000 1.186 32 G CA 0.852 45.923 45.100 -0.047 0.000 0.779 32 G HN 0.404 nan 8.290 nan 0.000 0.543 33 L N 0.766 121.956 121.223 -0.055 0.000 2.012 33 L HA -0.106 4.234 4.340 0.000 0.000 0.210 33 L C 3.460 180.333 176.870 0.004 0.000 1.073 33 L CA 1.193 56.012 54.840 -0.036 0.000 0.748 33 L CB -0.638 41.389 42.059 -0.054 0.000 0.891 33 L HN 0.314 nan 8.230 nan 0.000 0.431 34 A N -0.815 122.012 122.820 0.012 0.000 1.908 34 A HA -0.257 4.063 4.320 0.000 0.000 0.218 34 A C 2.562 180.176 177.584 0.049 0.000 1.181 34 A CA 2.311 54.369 52.037 0.034 0.000 0.627 34 A CB -0.748 18.272 19.000 0.033 0.000 0.818 34 A HN 0.366 nan 8.150 nan 0.000 0.445 35 S N -0.864 114.878 115.700 0.070 0.000 2.368 35 S HA 0.022 4.492 4.470 0.000 0.000 0.224 35 S C 2.224 176.944 174.600 0.201 0.000 1.029 35 S CA 1.388 59.675 58.200 0.144 0.000 0.988 35 S CB -0.460 62.862 63.200 0.204 0.000 0.838 35 S HN 0.799 nan 8.310 nan 0.000 0.462 36 A N 1.708 124.602 122.820 0.123 0.000 1.902 36 A HA -0.105 4.215 4.320 0.000 0.000 0.217 36 A C 2.182 179.793 177.584 0.044 0.000 1.181 36 A CA 1.491 53.586 52.037 0.097 0.000 0.623 36 A CB -0.582 18.405 19.000 -0.022 0.000 0.818 36 A HN 0.582 nan 8.150 nan 0.000 0.443 37 R N -1.293 119.219 120.500 0.020 0.000 2.081 37 R HA -0.127 4.213 4.340 0.000 0.000 0.235 37 R C 2.470 178.755 176.300 -0.025 0.000 1.131 37 R CA 1.646 57.745 56.100 -0.002 0.000 0.960 37 R CB -0.250 30.056 30.300 0.011 0.000 0.856 37 R HN 0.449 nan 8.270 nan 0.000 0.436 38 R N 0.952 121.435 120.500 -0.027 0.000 2.073 38 R HA 0.011 4.351 4.340 0.000 0.000 0.229 38 R C 2.025 178.228 176.300 -0.161 0.000 1.120 38 R CA 1.587 57.633 56.100 -0.089 0.000 0.967 38 R CB -0.556 29.684 30.300 -0.100 0.000 0.862 38 R HN 0.215 nan 8.270 nan 0.000 0.436 39 A N 0.531 123.260 122.820 -0.151 0.000 1.883 39 A HA -0.118 4.202 4.320 0.000 0.000 0.217 39 A C 2.399 179.776 177.584 -0.346 0.000 1.186 39 A CA 2.014 53.842 52.037 -0.349 0.000 0.624 39 A CB -1.257 17.485 19.000 -0.429 0.000 0.822 39 A HN 0.484 nan 8.150 nan 0.000 0.444 40 A N -0.083 122.628 122.820 -0.182 0.000 1.940 40 A HA -0.215 4.105 4.320 0.000 0.000 0.219 40 A C 1.847 179.380 177.584 -0.086 0.000 1.176 40 A CA 1.747 53.715 52.037 -0.115 0.000 0.631 40 A CB -0.650 18.328 19.000 -0.036 0.000 0.814 40 A HN 0.682 nan 8.150 nan 0.000 0.446 41 E N -0.222 119.932 120.200 -0.078 0.000 2.209 41 E HA -0.130 4.220 4.350 0.000 0.000 0.196 41 E C 1.405 177.969 176.600 -0.059 0.000 0.993 41 E CA 0.983 57.354 56.400 -0.048 0.000 0.819 41 E CB -0.279 29.398 29.700 -0.038 0.000 0.745 41 E HN 0.651 nan 8.360 nan 0.000 0.477 42 L N -0.606 120.548 121.223 -0.115 0.000 2.591 42 L HA 0.161 4.501 4.340 0.000 0.000 0.228 42 L C 1.427 178.250 176.870 -0.078 0.000 1.133 42 L CA 0.387 55.170 54.840 -0.095 0.000 0.880 42 L CB 0.184 42.170 42.059 -0.121 0.000 1.033 42 L HN 0.330 nan 8.230 nan 0.000 0.450 43 G N -0.306 108.434 108.800 -0.099 0.000 2.195 43 G HA2 -0.232 3.729 3.960 0.000 0.000 0.224 43 G HA3 -0.232 3.729 3.960 0.000 0.000 0.224 43 G C 0.439 175.269 174.900 -0.118 0.000 0.990 43 G CA -0.143 44.918 45.100 -0.065 0.000 0.639 43 G HN 0.440 nan 8.290 nan 0.000 0.514 44 A N -0.001 122.644 122.820 -0.292 0.000 2.462 44 A HA 0.661 4.981 4.320 0.000 0.000 0.243 44 A C 0.674 178.164 177.584 -0.157 0.000 1.076 44 A CA 0.796 52.597 52.037 -0.394 0.000 0.773 44 A CB 0.307 18.639 19.000 -1.114 0.000 1.010 44 A HN 1.017 nan 8.150 nan 0.000 0.493 45 R N 1.660 122.144 120.500 -0.027 0.000 2.205 45 R HA 0.560 4.900 4.340 0.000 0.000 0.342 45 R C -0.292 176.133 176.300 0.208 0.000 1.058 45 R CA 0.693 56.856 56.100 0.104 0.000 0.904 45 R CB -0.005 30.373 30.300 0.129 0.000 1.089 45 R HN 0.881 nan 8.270 nan 0.000 0.471 46 A N 2.686 125.589 122.820 0.138 0.000 2.354 46 A HA 0.911 5.231 4.320 0.000 0.000 0.321 46 A C -1.131 176.383 177.584 -0.117 0.000 1.125 46 A CA -0.354 51.723 52.037 0.066 0.000 0.799 46 A CB 1.706 20.740 19.000 0.058 0.000 1.293 46 A HN 0.836 nan 8.150 nan 0.000 0.452 47 A N 0.357 122.954 122.820 -0.372 0.000 2.486 47 A HA 0.677 4.997 4.320 0.000 0.000 0.300 47 A C -1.324 176.020 177.584 -0.400 0.000 1.048 47 A CA -0.417 51.301 52.037 -0.531 0.000 0.696 47 A CB 1.501 19.821 19.000 -1.133 0.000 1.278 47 A HN 1.219 nan 8.150 nan 0.000 0.405 48 V N 2.295 122.023 119.914 -0.309 0.000 2.448 48 V HA 0.432 4.552 4.120 0.000 0.000 0.295 48 V C -0.282 175.652 176.094 -0.266 0.000 1.025 48 V CA -0.526 61.620 62.300 -0.257 0.000 0.859 48 V CB 1.613 33.330 31.823 -0.175 0.000 0.988 48 V HN 0.686 nan 8.190 nan 0.000 0.431 49 V N 4.216 123.965 119.914 -0.275 0.000 2.407 49 V HA 0.591 4.711 4.120 0.000 0.000 0.278 49 V C -0.187 175.794 176.094 -0.189 0.000 1.037 49 V CA -0.366 61.776 62.300 -0.264 0.000 0.900 49 V CB 1.478 33.119 31.823 -0.303 0.000 0.983 49 V HN 0.968 nan 8.190 nan 0.000 0.459 50 E N 2.855 122.963 120.200 -0.154 0.000 2.278 50 E HA 0.419 4.769 4.350 0.000 0.000 0.272 50 E C 0.362 176.899 176.600 -0.105 0.000 0.890 50 E CA -0.061 56.276 56.400 -0.104 0.000 0.770 50 E CB 2.143 31.795 29.700 -0.080 0.000 1.212 50 E HN 0.557 nan 8.360 nan 0.000 0.415 51 S N 3.553 119.205 115.700 -0.081 0.000 2.503 51 S HA 0.168 4.638 4.470 0.000 0.000 0.215 51 S C 0.794 175.104 174.600 -0.483 0.000 1.003 51 S CA 0.221 58.299 58.200 -0.204 0.000 0.910 51 S CB -0.161 62.966 63.200 -0.121 0.000 0.790 51 S HN 0.595 nan 8.310 nan 0.000 0.514 52 H N 1.340 120.402 119.070 -0.015 0.000 5.104 52 H HA 0.499 5.055 4.556 0.000 0.000 0.167 52 H C -0.381 174.933 175.328 -0.024 0.000 1.341 52 H CA -0.598 55.444 56.048 -0.011 0.000 0.513 52 H CB 0.075 29.835 29.762 -0.003 0.000 1.576 52 H HN 0.133 nan 8.280 nan 0.000 0.320 53 K N 1.611 122.092 120.400 0.134 0.000 2.182 53 K HA 0.386 4.706 4.320 0.000 0.000 0.262 53 K C -0.304 176.292 176.600 -0.007 0.000 0.957 53 K CA -0.436 55.875 56.287 0.039 0.000 0.842 53 K CB 2.012 34.529 32.500 0.029 0.000 1.099 53 K HN 0.164 nan 8.250 nan 0.000 0.438 54 L N 0.695 121.903 121.223 -0.026 0.000 2.482 54 L HA 0.056 4.396 4.340 0.000 0.000 0.273 54 L C 1.503 178.286 176.870 -0.144 0.000 1.228 54 L CA 0.957 55.755 54.840 -0.071 0.000 0.827 54 L CB 0.083 42.123 42.059 -0.032 0.000 1.099 54 L HN 1.097 nan 8.230 nan 0.000 0.494 55 G N 0.223 108.845 108.800 -0.296 0.000 2.279 55 G HA2 -0.090 3.870 3.960 0.000 0.000 0.223 55 G HA3 -0.090 3.870 3.960 0.000 0.000 0.223 55 G C 0.723 175.457 174.900 -0.276 0.000 1.015 55 G CA -0.085 44.732 45.100 -0.473 0.000 0.621 55 G HN 1.481 nan 8.290 nan 0.000 0.506 56 G N -0.409 108.295 108.800 -0.161 0.000 2.582 56 G HA2 -0.014 3.946 3.960 0.000 0.000 0.288 56 G HA3 -0.014 3.946 3.960 0.000 0.000 0.288 56 G C 0.614 175.460 174.900 -0.089 0.000 1.247 56 G CA 1.068 46.109 45.100 -0.098 0.000 0.972 56 G HN 1.623 nan 8.290 nan 0.000 0.557 60 N N 1.342 119.949 118.700 -0.155 0.000 2.220 60 N HA 0.024 4.764 4.740 0.000 0.000 0.182 60 N C 1.147 176.527 175.510 -0.217 0.000 1.023 60 N CA 2.226 55.188 53.050 -0.146 0.000 0.856 60 N CB 0.911 39.349 38.487 -0.082 0.000 0.997 60 N HN 0.642 nan 8.380 nan 0.000 0.429 61 V N -3.454 116.342 119.914 -0.197 0.000 2.967 61 V HA 0.684 4.804 4.120 0.000 0.000 0.364 61 V C 0.379 176.402 176.094 -0.119 0.000 1.373 61 V CA -0.198 61.975 62.300 -0.211 0.000 1.193 61 V CB 0.568 32.447 31.823 0.094 0.000 1.236 61 V HN 0.158 nan 8.190 nan 0.000 0.582 62 G N -0.587 108.101 108.800 -0.187 0.000 3.354 62 G HA2 0.253 4.214 3.960 0.000 0.000 0.174 62 G HA3 0.253 4.214 3.960 0.000 0.000 0.174 62 G C 0.822 175.703 174.900 -0.031 0.000 1.140 62 G CA 0.607 45.705 45.100 -0.004 0.000 0.897 62 G HN 0.181 nan 8.290 nan 0.000 0.685 63 C N -0.104 119.199 119.300 0.004 0.000 2.304 63 C HA -0.155 4.306 4.460 0.000 0.000 0.269 63 C C 2.928 177.885 174.990 -0.055 0.000 1.136 63 C CA 1.330 60.344 59.018 -0.006 0.000 1.796 63 C CB -1.464 26.273 27.740 -0.005 0.000 2.017 63 C HN 0.315 nan 8.230 nan 0.000 0.431 64 V N 2.666 122.531 119.914 -0.082 0.000 2.223 64 V HA -0.152 3.968 4.120 0.000 0.000 0.244 64 V C 0.120 176.185 176.094 -0.049 0.000 1.045 64 V CA 2.781 65.041 62.300 -0.067 0.000 1.000 64 V CB -2.099 29.649 31.823 -0.125 0.000 0.635 64 V HN 0.411 nan 8.190 nan 0.000 0.445 65 P HA -0.209 nan 4.420 nan 0.000 0.216 65 P C 1.611 178.961 177.300 0.084 0.000 1.150 65 P CA 1.548 64.547 63.100 -0.168 0.000 0.837 65 P CB -0.162 31.140 31.700 -0.663 0.000 0.786 66 K N 1.023 121.499 120.400 0.127 0.000 2.032 66 K HA -0.197 4.123 4.320 0.000 0.000 0.209 66 K C 2.098 178.801 176.600 0.171 0.000 1.048 66 K CA 1.828 58.313 56.287 0.330 0.000 0.927 66 K CB -0.535 32.124 32.500 0.265 0.000 0.712 66 K HN -0.119 nan 8.250 nan 0.000 0.441 67 K N 0.753 121.158 120.400 0.008 0.000 2.057 67 K HA -0.056 4.264 4.320 0.000 0.000 0.207 67 K C 2.028 178.694 176.600 0.110 0.000 1.049 67 K CA 1.278 57.517 56.287 -0.079 0.000 0.931 67 K CB -0.364 32.016 32.500 -0.200 0.000 0.714 67 K HN 0.017 nan 8.250 nan 0.000 0.440 68 V N 0.739 120.725 119.914 0.120 0.000 2.295 68 V HA -0.272 3.848 4.120 0.000 0.000 0.246 68 V C 2.322 178.488 176.094 0.120 0.000 1.049 68 V CA 1.759 64.127 62.300 0.115 0.000 1.024 68 V CB -0.473 31.419 31.823 0.116 0.000 0.648 68 V HN 0.340 nan 8.190 nan 0.000 0.447 69 M N -1.630 118.076 119.600 0.176 0.000 2.229 69 M HA -0.163 4.317 4.480 0.000 0.000 0.264 69 M C 1.950 178.362 176.300 0.187 0.000 1.063 69 M CA 1.423 56.819 55.300 0.161 0.000 1.114 69 M CB -1.321 31.466 32.600 0.311 0.000 1.387 69 M HN 0.627 nan 8.290 nan 0.000 0.420 70 W N 2.333 123.662 121.300 0.048 0.000 2.381 70 W HA -0.156 4.504 4.660 0.000 0.000 0.301 70 W C 1.948 178.496 176.519 0.048 0.000 1.205 70 W CA 1.441 58.816 57.345 0.050 0.000 1.285 70 W CB -0.321 29.124 29.460 -0.024 0.000 1.133 70 W HN 0.244 nan 8.180 nan 0.000 0.521 71 N N -0.358 118.432 118.700 0.150 0.000 2.223 71 N HA -0.151 4.589 4.740 0.000 0.000 0.185 71 N C 1.556 177.030 175.510 -0.060 0.000 1.016 71 N CA 2.221 55.275 53.050 0.006 0.000 0.863 71 N CB -0.906 37.644 38.487 0.104 0.000 0.983 71 N HN 0.179 nan 8.380 nan 0.000 0.429 72 T N 0.870 115.395 114.554 -0.048 0.000 2.737 72 T HA -0.017 4.333 4.350 0.000 0.000 0.265 72 T C 2.016 176.603 174.700 -0.187 0.000 1.038 72 T CA 1.304 63.345 62.100 -0.099 0.000 1.144 72 T CB -0.299 68.496 68.868 -0.122 0.000 0.866 72 T HN 0.315 nan 8.240 nan 0.000 0.434 73 A N 1.038 123.728 122.820 -0.216 0.000 1.933 73 A HA -0.028 4.292 4.320 0.000 0.000 0.218 73 A C 2.570 179.940 177.584 -0.356 0.000 1.175 73 A CA 1.157 53.028 52.037 -0.276 0.000 0.628 73 A CB -1.040 17.869 19.000 -0.151 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.444 74 V N -0.407 119.247 119.914 -0.432 0.000 2.392 74 V HA -0.280 3.841 4.120 0.000 0.000 0.249 74 V C 2.449 178.274 176.094 -0.449 0.000 1.059 74 V CA 2.120 64.068 62.300 -0.588 0.000 1.051 74 V CB -0.994 30.365 31.823 -0.772 0.000 0.658 74 V HN 0.681 nan 8.190 nan 0.000 0.455 75 H N -0.679 118.226 119.070 -0.275 0.000 2.353 75 H HA -0.135 4.421 4.556 0.000 0.000 0.300 75 H C 2.673 177.870 175.328 -0.219 0.000 1.090 75 H CA 1.874 57.827 56.048 -0.158 0.000 1.327 75 H CB 0.007 29.688 29.762 -0.134 0.000 1.383 75 H HN 0.428 nan 8.280 nan 0.000 0.508 76 S N 0.148 115.739 115.700 -0.181 0.000 2.359 76 S HA -0.159 4.311 4.470 0.000 0.000 0.224 76 S C 1.977 176.245 174.600 -0.552 0.000 1.035 76 S CA 1.609 59.621 58.200 -0.313 0.000 1.018 76 S CB 0.002 63.008 63.200 -0.322 0.000 0.876 76 S HN 0.517 nan 8.310 nan 0.000 0.448 77 E N -0.575 119.318 120.200 -0.511 0.000 2.107 77 E HA -0.055 4.295 4.350 0.000 0.000 0.191 77 E C 1.763 178.201 176.600 -0.270 0.000 0.982 77 E CA 1.044 57.163 56.400 -0.467 0.000 0.809 77 E CB -0.172 29.220 29.700 -0.514 0.000 0.756 77 E HN 0.481 nan 8.360 nan 0.000 0.459 78 F N 0.922 120.745 119.950 -0.211 0.000 2.146 78 F HA -0.128 4.399 4.527 0.000 0.000 0.298 78 F C 2.367 178.116 175.800 -0.085 0.000 1.096 78 F CA 0.988 58.913 58.000 -0.126 0.000 1.275 78 F CB -0.683 38.158 39.000 -0.264 0.000 1.008 78 F HN 0.055 nan 8.300 nan 0.000 0.480 79 M N -0.486 119.093 119.600 -0.035 0.000 2.267 79 M HA -0.242 4.238 4.480 0.000 0.000 0.263 79 M C 1.914 178.253 176.300 0.065 0.000 1.063 79 M CA 1.807 57.073 55.300 -0.055 0.000 1.090 79 M CB -0.499 32.036 32.600 -0.109 0.000 1.392 79 M HN 0.115 nan 8.290 nan 0.000 0.422 80 H N 0.689 119.842 119.070 0.138 0.000 2.457 80 H HA -0.022 4.534 4.556 0.000 0.000 0.294 80 H C 0.931 176.386 175.328 0.212 0.000 1.064 80 H CA 1.354 57.487 56.048 0.143 0.000 1.330 80 H CB -0.352 29.470 29.762 0.100 0.000 1.395 80 H HN 0.566 nan 8.280 nan 0.000 0.541 81 D N -0.795 119.845 120.400 0.400 0.000 2.339 81 D HA -0.046 4.594 4.640 0.000 0.000 0.217 81 D C 1.728 178.295 176.300 0.446 0.000 1.050 81 D CA 0.109 54.366 54.000 0.429 0.000 0.856 81 D CB -0.095 41.053 40.800 0.580 0.000 0.922 81 D HN 0.356 nan 8.370 nan 0.000 0.518 82 H N 2.059 121.286 119.070 0.262 0.000 2.289 82 H HA -0.085 4.471 4.556 0.000 0.000 0.296 82 H C 2.050 177.574 175.328 0.327 0.000 1.091 82 H CA 2.180 58.377 56.048 0.248 0.000 1.274 82 H CB -0.076 29.767 29.762 0.135 0.000 1.364 82 H HN 0.112 nan 8.280 nan 0.000 0.490 83 A N 0.327 123.306 122.820 0.266 0.000 1.933 83 A HA -0.172 4.148 4.320 0.000 0.000 0.218 83 A C 2.071 179.713 177.584 0.097 0.000 1.175 83 A CA 1.825 53.954 52.037 0.154 0.000 0.628 83 A CB -0.427 18.654 19.000 0.134 0.000 0.814 83 A HN 0.485 nan 8.150 nan 0.000 0.444 84 D N -1.653 118.808 120.400 0.102 0.000 2.265 84 D HA -0.134 4.506 4.640 0.000 0.000 0.208 84 D C 0.692 176.919 176.300 -0.121 0.000 0.977 84 D CA 1.123 55.108 54.000 -0.026 0.000 0.871 84 D CB -0.210 40.551 40.800 -0.067 0.000 0.925 84 D HN 0.625 nan 8.370 nan 0.000 0.485 85 Y N -0.456 119.871 120.300 0.045 0.000 2.493 85 Y HA 0.293 4.843 4.550 0.000 0.000 0.275 85 Y C 1.707 177.581 175.900 -0.044 0.000 1.183 85 Y CA 0.280 58.411 58.100 0.051 0.000 1.258 85 Y CB 0.686 39.237 38.460 0.151 0.000 1.108 85 Y HN 0.031 nan 8.280 nan 0.000 0.521 86 G N -1.115 107.665 108.800 -0.032 0.000 2.159 86 G HA2 -0.268 3.692 3.960 0.000 0.000 0.227 86 G HA3 -0.268 3.692 3.960 0.000 0.000 0.227 86 G C -0.043 174.577 174.900 -0.467 0.000 0.986 86 G CA -0.320 44.625 45.100 -0.258 0.000 0.651 86 G HN 0.190 nan 8.290 nan 0.000 0.523 87 F N 0.902 120.739 119.950 -0.190 0.000 2.518 87 F HA 0.699 5.226 4.527 0.000 0.000 0.338 87 F C -1.869 173.873 175.800 -0.097 0.000 1.065 87 F CA -2.441 55.413 58.000 -0.242 0.000 1.012 87 F CB 1.151 39.680 39.000 -0.784 0.000 1.297 87 F HN -0.176 nan 8.300 nan 0.000 0.489 88 P HA 0.148 nan 4.420 nan 0.000 0.284 88 P C -0.755 176.705 177.300 0.267 0.000 1.253 88 P CA -0.505 62.708 63.100 0.189 0.000 0.800 88 P CB 1.194 32.991 31.700 0.161 0.000 0.961 89 S N 1.313 117.130 115.700 0.195 0.000 2.563 89 S HA 0.024 4.494 4.470 0.000 0.000 0.294 89 S C 0.122 174.835 174.600 0.189 0.000 1.279 89 S CA -0.130 58.189 58.200 0.199 0.000 1.069 89 S CB -0.455 62.828 63.200 0.139 0.000 0.828 89 S HN 0.470 nan 8.310 nan 0.000 0.497 90 C N 4.487 123.901 119.300 0.189 0.000 2.347 90 C HA 0.317 4.777 4.460 0.000 0.000 0.353 90 C C 1.717 176.768 174.990 0.103 0.000 1.273 90 C CA -0.575 58.511 59.018 0.114 0.000 1.861 90 C CB -0.080 27.679 27.740 0.032 0.000 2.420 90 C HN 1.063 nan 8.230 nan 0.000 0.542 91 E N 3.235 123.485 120.200 0.083 0.000 2.400 91 E HA 0.255 4.605 4.350 0.000 0.000 0.195 91 E C 0.857 177.502 176.600 0.074 0.000 1.012 91 E CA 0.641 57.087 56.400 0.077 0.000 0.875 91 E CB 0.342 30.080 29.700 0.063 0.000 0.859 91 E HN 0.797 nan 8.360 nan 0.000 0.498 92 G N 1.285 110.129 108.800 0.073 0.000 3.003 92 G HA2 0.169 4.129 3.960 0.000 0.000 0.243 92 G HA3 0.169 4.129 3.960 0.000 0.000 0.243 92 G C -1.303 173.659 174.900 0.103 0.000 1.176 92 G CA -0.676 44.471 45.100 0.079 0.000 0.812 92 G HN 0.138 nan 8.290 nan 0.000 0.584 93 K N 0.164 120.621 120.400 0.094 0.000 2.412 93 K HA 0.194 4.514 4.320 0.000 0.000 0.284 93 K C -1.037 175.652 176.600 0.149 0.000 1.046 93 K CA -0.333 56.025 56.287 0.117 0.000 0.999 93 K CB 0.766 33.308 32.500 0.070 0.000 0.941 93 K HN 0.215 nan 8.250 nan 0.000 0.474 94 F N 3.973 123.948 119.950 0.040 0.000 2.443 94 F HA 0.181 4.708 4.527 0.000 0.000 0.353 94 F C -0.235 175.603 175.800 0.065 0.000 1.101 94 F CA -0.660 57.364 58.000 0.040 0.000 1.226 94 F CB 0.694 39.731 39.000 0.061 0.000 1.140 94 F HN 0.697 nan 8.300 nan 0.000 0.557 95 N N 7.321 125.450 118.700 -0.952 0.000 2.558 95 N HA 0.016 4.756 4.740 0.000 0.000 0.242 95 N C 0.636 175.499 175.510 -1.079 0.000 0.979 95 N CA -0.550 52.061 53.050 -0.732 0.000 0.931 95 N CB 0.067 38.348 38.487 -0.343 0.000 1.122 95 N HN 0.910 nan 8.380 nan 0.000 0.508 96 W N 5.519 126.224 121.300 -0.991 0.000 2.338 96 W HA -0.184 4.476 4.660 0.000 0.000 0.304 96 W C 1.506 177.861 176.519 -0.274 0.000 1.212 96 W CA 1.621 58.643 57.345 -0.539 0.000 1.264 96 W CB 0.152 29.547 29.460 -0.108 0.000 1.142 96 W HN 0.694 nan 8.180 nan 0.000 0.512 97 R N 0.107 120.644 120.500 0.061 0.000 2.148 97 R HA -0.118 4.223 4.340 0.000 0.000 0.227 97 R C 1.852 178.119 176.300 -0.055 0.000 1.103 97 R CA 1.632 57.763 56.100 0.052 0.000 0.983 97 R CB -1.192 29.157 30.300 0.082 0.000 0.874 97 R HN 0.068 nan 8.270 nan 0.000 0.451 98 V N 1.540 121.374 119.914 -0.133 0.000 2.295 98 V HA -0.225 3.895 4.120 0.000 0.000 0.246 98 V C 2.259 178.286 176.094 -0.112 0.000 1.049 98 V CA 1.797 64.024 62.300 -0.122 0.000 1.024 98 V CB -0.392 31.337 31.823 -0.155 0.000 0.648 98 V HN 0.286 nan 8.190 nan 0.000 0.447 99 I N -0.395 120.080 120.570 -0.157 0.000 2.617 99 I HA -0.104 4.066 4.170 0.000 0.000 0.256 99 I C 2.351 178.390 176.117 -0.129 0.000 1.167 99 I CA 1.441 62.670 61.300 -0.117 0.000 1.469 99 I CB -0.404 37.560 38.000 -0.061 0.000 1.098 99 I HN 0.185 nan 8.210 nan 0.000 0.436 100 K N 0.473 120.768 120.400 -0.174 0.000 2.097 100 K HA -0.204 4.117 4.320 0.000 0.000 0.205 100 K C 1.887 178.477 176.600 -0.016 0.000 1.050 100 K CA 1.654 57.878 56.287 -0.104 0.000 0.938 100 K CB -0.078 32.419 32.500 -0.005 0.000 0.718 100 K HN 0.383 nan 8.250 nan 0.000 0.442 101 E N 0.413 120.604 120.200 -0.014 0.000 2.106 101 E HA -0.141 4.209 4.350 0.000 0.000 0.192 101 E C 1.925 178.529 176.600 0.007 0.000 0.984 101 E CA 1.213 57.615 56.400 0.004 0.000 0.806 101 E CB 0.166 29.864 29.700 -0.004 0.000 0.750 101 E HN 0.271 nan 8.360 nan 0.000 0.458 102 K N 0.407 120.801 120.400 -0.010 0.000 2.148 102 K HA -0.104 4.216 4.320 0.000 0.000 0.204 102 K C 2.228 178.850 176.600 0.038 0.000 1.050 102 K CA 0.644 56.930 56.287 -0.001 0.000 0.942 102 K CB -0.047 32.433 32.500 -0.032 0.000 0.724 102 K HN -0.012 nan 8.250 nan 0.000 0.446 103 R N 1.266 121.788 120.500 0.037 0.000 2.075 103 R HA -0.136 4.204 4.340 0.000 0.000 0.232 103 R C 1.376 177.733 176.300 0.094 0.000 1.126 103 R CA 1.686 57.838 56.100 0.087 0.000 0.963 103 R CB -0.004 30.326 30.300 0.050 0.000 0.858 103 R HN 0.105 nan 8.270 nan 0.000 0.435 104 D N 0.435 120.870 120.400 0.058 0.000 2.144 104 D HA -0.141 4.499 4.640 0.000 0.000 0.199 104 D C 1.708 178.038 176.300 0.049 0.000 0.984 104 D CA 1.474 55.501 54.000 0.044 0.000 0.834 104 D CB -0.227 40.598 40.800 0.042 0.000 0.955 104 D HN 0.372 nan 8.370 nan 0.000 0.465 105 A N 0.340 123.199 122.820 0.064 0.000 1.902 105 A HA -0.232 4.088 4.320 0.000 0.000 0.217 105 A C 2.198 179.853 177.584 0.119 0.000 1.181 105 A CA 1.256 53.335 52.037 0.070 0.000 0.623 105 A CB -1.028 18.006 19.000 0.056 0.000 0.818 105 A HN 0.304 nan 8.150 nan 0.000 0.443 106 Y N 0.671 120.963 120.300 -0.014 0.000 2.224 106 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 106 Y C 2.313 178.208 175.900 -0.008 0.000 1.146 106 Y CA 1.441 59.532 58.100 -0.013 0.000 1.182 106 Y CB -0.540 37.910 38.460 -0.017 0.000 0.983 106 Y HN 0.058 nan 8.280 nan 0.000 0.524 107 V N -0.754 119.113 119.914 -0.079 0.000 2.407 107 V HA -0.272 3.849 4.120 0.000 0.000 0.248 107 V C 2.457 178.494 176.094 -0.096 0.000 1.055 107 V CA 2.044 64.237 62.300 -0.178 0.000 1.049 107 V CB -0.823 30.934 31.823 -0.110 0.000 0.662 107 V HN 0.380 nan 8.190 nan 0.000 0.455 108 S N -0.541 115.142 115.700 -0.030 0.000 2.368 108 S HA -0.162 4.308 4.470 0.000 0.000 0.225 108 S C 2.091 176.686 174.600 -0.008 0.000 1.030 108 S CA 1.291 59.487 58.200 -0.007 0.000 0.999 108 S CB -0.264 62.944 63.200 0.013 0.000 0.844 108 S HN 0.538 nan 8.310 nan 0.000 0.459 109 R N 0.751 121.252 120.500 0.001 0.000 2.091 109 R HA -0.026 4.314 4.340 0.000 0.000 0.238 109 R C 2.231 178.505 176.300 -0.043 0.000 1.136 109 R CA 1.168 57.271 56.100 0.005 0.000 0.959 109 R CB -0.623 29.722 30.300 0.075 0.000 0.856 109 R HN 0.376 nan 8.270 nan 0.000 0.437 110 L N 0.492 121.653 121.223 -0.103 0.000 2.056 110 L HA -0.167 4.173 4.340 0.000 0.000 0.207 110 L C 1.768 178.678 176.870 0.067 0.000 1.078 110 L CA 1.498 56.290 54.840 -0.081 0.000 0.749 110 L CB -0.609 41.377 42.059 -0.122 0.000 0.901 110 L HN 0.278 nan 8.230 nan 0.000 0.433 111 N N 0.190 118.923 118.700 0.056 0.000 2.149 111 N HA -0.170 4.570 4.740 0.000 0.000 0.188 111 N C 1.907 177.459 175.510 0.071 0.000 1.019 111 N CA 1.087 54.195 53.050 0.097 0.000 0.857 111 N CB -0.191 38.316 38.487 0.033 0.000 0.997 111 N HN 0.330 nan 8.380 nan 0.000 0.426 112 A N 0.940 123.768 122.820 0.015 0.000 1.968 112 A HA -0.023 4.297 4.320 0.000 0.000 0.217 112 A C 2.110 179.671 177.584 -0.037 0.000 1.169 112 A CA 0.763 52.797 52.037 -0.006 0.000 0.638 112 A CB -0.450 18.543 19.000 -0.012 0.000 0.812 112 A HN 0.186 nan 8.150 nan 0.000 0.446 113 I N -1.818 118.696 120.570 -0.093 0.000 2.226 113 I HA -0.270 3.901 4.170 0.000 0.000 0.245 113 I C 2.306 178.277 176.117 -0.244 0.000 1.100 113 I CA 1.388 62.569 61.300 -0.198 0.000 1.374 113 I CB -0.369 37.445 38.000 -0.309 0.000 1.057 113 I HN 0.379 nan 8.210 nan 0.000 0.413 114 Y N 0.618 120.887 120.300 -0.051 0.000 2.224 114 Y HA -0.287 4.264 4.550 0.000 0.000 0.289 114 Y C 2.739 178.608 175.900 -0.052 0.000 1.146 114 Y CA 1.590 59.658 58.100 -0.053 0.000 1.182 114 Y CB -0.578 37.848 38.460 -0.056 0.000 0.983 114 Y HN 0.225 nan 8.280 nan 0.000 0.524 115 Q N 0.307 120.162 119.800 0.092 0.000 2.046 115 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 115 Q C 2.241 178.237 176.000 -0.008 0.000 0.975 115 Q CA 1.640 57.463 55.803 0.033 0.000 0.836 115 Q CB -0.315 28.434 28.738 0.018 0.000 0.896 115 Q HN 0.529 nan 8.270 nan 0.000 0.428 116 N N -0.174 118.507 118.700 -0.031 0.000 2.166 116 N HA -0.183 4.557 4.740 0.000 0.000 0.186 116 N C 1.316 176.786 175.510 -0.067 0.000 1.019 116 N CA 1.343 54.361 53.050 -0.053 0.000 0.856 116 N CB -0.124 38.325 38.487 -0.063 0.000 0.993 116 N HN 0.378 nan 8.380 nan 0.000 0.426 117 N N 0.398 119.057 118.700 -0.067 0.000 2.166 117 N HA -0.104 4.636 4.740 0.000 0.000 0.186 117 N C 1.867 177.344 175.510 -0.056 0.000 1.019 117 N CA 0.619 53.630 53.050 -0.064 0.000 0.856 117 N CB 0.057 38.514 38.487 -0.050 0.000 0.993 117 N HN 0.241 nan 8.380 nan 0.000 0.426 118 L N 0.489 121.693 121.223 -0.031 0.000 2.027 118 L HA -0.149 4.191 4.340 0.000 0.000 0.206 118 L C 2.919 179.737 176.870 -0.088 0.000 1.074 118 L CA 1.427 56.242 54.840 -0.043 0.000 0.745 118 L CB -1.045 41.000 42.059 -0.023 0.000 0.898 118 L HN 0.417 nan 8.230 nan 0.000 0.433 119 T N -2.218 112.284 114.554 -0.087 0.000 2.708 119 T HA -0.247 4.103 4.350 0.000 0.000 0.266 119 T C 1.829 176.380 174.700 -0.249 0.000 1.037 119 T CA 1.204 63.236 62.100 -0.113 0.000 1.146 119 T CB -0.275 68.555 68.868 -0.064 0.000 0.865 119 T HN 0.210 nan 8.240 nan 0.000 0.435 120 K N 0.860 121.122 120.400 -0.230 0.000 2.281 120 K HA 0.036 4.356 4.320 0.000 0.000 0.203 120 K C 2.399 178.677 176.600 -0.537 0.000 1.046 120 K CA 1.339 57.441 56.287 -0.310 0.000 0.938 120 K CB -0.123 32.281 32.500 -0.160 0.000 0.737 120 K HN 0.330 nan 8.250 nan 0.000 0.458 121 S N -0.703 114.762 115.700 -0.392 0.000 2.548 121 S HA 0.027 4.497 4.470 0.000 0.000 0.215 121 S C -0.442 174.022 174.600 -0.227 0.000 0.976 121 S CA -0.031 58.016 58.200 -0.256 0.000 0.908 121 S CB -0.036 63.105 63.200 -0.098 0.000 0.781 121 S HN 0.406 nan 8.310 nan 0.000 0.519 122 H N -0.617 118.452 119.070 -0.003 0.000 2.969 122 H HA -0.110 4.446 4.556 0.000 0.000 0.269 122 H C -0.482 174.851 175.328 0.008 0.000 1.230 122 H CA 0.399 56.451 56.048 0.006 0.000 1.123 122 H CB -2.135 27.632 29.762 0.008 0.000 1.289 122 H HN 0.340 nan 8.280 nan 0.000 0.364 123 I N 1.169 121.749 120.570 0.017 0.000 2.365 123 I HA 0.109 4.279 4.170 0.000 0.000 0.291 123 I C 0.902 177.012 176.117 -0.011 0.000 1.004 123 I CA -0.153 61.149 61.300 0.003 0.000 1.311 123 I CB 1.237 39.216 38.000 -0.035 0.000 1.401 123 I HN 0.245 nan 8.210 nan 0.000 0.491 124 E N 6.217 126.403 120.200 -0.023 0.000 2.313 124 E HA 0.388 4.738 4.350 0.000 0.000 0.276 124 E C -1.069 175.460 176.600 -0.118 0.000 1.031 124 E CA -0.378 55.998 56.400 -0.039 0.000 0.857 124 E CB 0.839 30.537 29.700 -0.003 0.000 1.040 124 E HN 0.391 nan 8.360 nan 0.000 0.408 125 I N 5.784 126.300 120.570 -0.091 0.000 2.339 125 I HA 0.278 4.448 4.170 0.000 0.000 0.290 125 I C -0.404 175.632 176.117 -0.134 0.000 0.994 125 I CA -0.402 60.828 61.300 -0.117 0.000 1.191 125 I CB 1.135 39.090 38.000 -0.076 0.000 1.343 125 I HN 0.461 nan 8.210 nan 0.000 0.458 126 I N 6.433 126.880 120.570 -0.204 0.000 2.330 126 I HA 0.365 4.535 4.170 0.000 0.000 0.289 126 I C 0.099 176.112 176.117 -0.174 0.000 1.001 126 I CA -0.644 60.522 61.300 -0.223 0.000 1.193 126 I CB 1.088 38.828 38.000 -0.433 0.000 1.345 126 I HN 0.469 nan 8.210 nan 0.000 0.461 127 R N 4.192 124.625 120.500 -0.111 0.000 2.265 127 R HA 0.740 5.080 4.340 0.000 0.000 0.314 127 R C 0.108 176.356 176.300 -0.087 0.000 1.053 127 R CA 0.127 56.170 56.100 -0.095 0.000 0.931 127 R CB 1.362 31.623 30.300 -0.066 0.000 1.024 127 R HN 0.914 nan 8.270 nan 0.000 0.457 128 G N 0.956 109.696 108.800 -0.100 0.000 2.369 128 G HA2 -0.070 3.891 3.960 0.000 0.000 0.295 128 G HA3 -0.070 3.891 3.960 0.000 0.000 0.295 128 G C -1.933 172.935 174.900 -0.054 0.000 1.298 128 G CA -1.010 44.051 45.100 -0.064 0.000 0.940 128 G HN 0.691 nan 8.290 nan 0.000 0.536 129 H N 0.234 119.253 119.070 -0.084 0.000 2.556 129 H HA 0.764 5.320 4.556 0.000 0.000 0.310 129 H C 0.459 175.749 175.328 -0.063 0.000 1.057 129 H CA 0.488 56.497 56.048 -0.064 0.000 1.264 129 H CB 1.012 30.753 29.762 -0.035 0.000 1.404 129 H HN 0.933 nan 8.280 nan 0.000 0.462 130 A N 3.959 126.429 122.820 -0.584 0.000 2.302 130 A HA 0.781 5.101 4.320 0.000 0.000 0.285 130 A C -0.620 176.694 177.584 -0.450 0.000 1.105 130 A CA 0.030 51.821 52.037 -0.412 0.000 0.816 130 A CB 0.338 19.104 19.000 -0.390 0.000 1.067 130 A HN 0.962 nan 8.150 nan 0.000 0.489 131 A N 0.695 123.373 122.820 -0.237 0.000 2.547 131 A HA 0.672 4.992 4.320 0.000 0.000 0.297 131 A C -0.898 176.588 177.584 -0.163 0.000 1.056 131 A CA -0.597 51.368 52.037 -0.120 0.000 0.688 131 A CB 0.503 19.559 19.000 0.092 0.000 1.282 131 A HN 0.644 nan 8.150 nan 0.000 0.400 132 F N 1.308 121.276 119.950 0.031 0.000 2.444 132 F HA 0.456 4.984 4.527 0.000 0.000 0.331 132 F C 1.712 177.535 175.800 0.039 0.000 1.167 132 F CA 1.161 59.180 58.000 0.032 0.000 1.262 132 F CB 1.254 40.268 39.000 0.023 0.000 1.196 132 F HN 0.685 nan 8.300 nan 0.000 0.583 133 T N -2.557 112.155 114.554 0.263 0.000 2.937 133 T HA 0.295 4.645 4.350 0.000 0.000 0.283 133 T C 0.943 175.725 174.700 0.136 0.000 1.012 133 T CA -0.193 62.000 62.100 0.156 0.000 0.997 133 T CB 1.239 70.170 68.868 0.104 0.000 1.136 133 T HN 0.517 nan 8.240 nan 0.000 0.551 134 S N -0.342 115.411 115.700 0.088 0.000 2.447 134 S HA -0.027 4.443 4.470 0.000 0.000 0.233 134 S C 0.456 175.086 174.600 0.050 0.000 1.006 134 S CA 0.103 58.338 58.200 0.059 0.000 0.957 134 S CB -0.699 62.527 63.200 0.044 0.000 0.773 134 S HN 0.771 nan 8.310 nan 0.000 0.507 135 D N 3.537 123.973 120.400 0.060 0.000 2.478 135 D HA 0.059 4.699 4.640 0.000 0.000 0.234 135 D C -1.420 174.906 176.300 0.043 0.000 1.154 135 D CA -0.750 53.280 54.000 0.049 0.000 0.874 135 D CB 0.400 41.232 40.800 0.054 0.000 1.198 135 D HN 0.135 nan 8.370 nan 0.000 0.455 136 P HA -0.132 nan 4.420 nan 0.000 0.208 136 P C 0.269 177.582 177.300 0.022 0.000 1.195 136 P CA 1.242 64.353 63.100 0.018 0.000 0.927 136 P CB -0.033 31.675 31.700 0.014 0.000 0.778 137 K N 1.347 121.765 120.400 0.029 0.000 2.412 137 K HA 0.167 4.487 4.320 0.000 0.000 0.281 137 K C -2.345 174.294 176.600 0.065 0.000 1.027 137 K CA -1.647 54.661 56.287 0.036 0.000 0.989 137 K CB -0.553 31.967 32.500 0.034 0.000 0.935 137 K HN 0.008 nan 8.250 nan 0.000 0.475 138 P HA -0.030 nan 4.420 nan 0.000 0.260 138 P C -1.071 176.346 177.300 0.194 0.000 1.185 138 P CA 0.222 63.407 63.100 0.142 0.000 0.763 138 P CB 0.603 32.377 31.700 0.123 0.000 0.776 139 T N 4.022 118.717 114.554 0.234 0.000 2.933 139 T HA 0.635 4.985 4.350 0.000 0.000 0.305 139 T C 0.080 174.882 174.700 0.170 0.000 1.092 139 T CA -0.547 61.659 62.100 0.177 0.000 1.008 139 T CB 0.929 69.867 68.868 0.118 0.000 1.102 139 T HN 0.320 nan 8.240 nan 0.000 0.469 140 I N -0.691 119.926 120.570 0.079 0.000 2.750 140 I HA 0.834 5.004 4.170 0.000 0.000 0.308 140 I C -0.556 175.610 176.117 0.082 0.000 1.016 140 I CA -0.880 60.399 61.300 -0.035 0.000 1.098 140 I CB 2.200 40.065 38.000 -0.225 0.000 1.279 140 I HN 0.523 nan 8.210 nan 0.000 0.454 141 E N 3.153 123.383 120.200 0.050 0.000 2.199 141 E HA 0.626 4.976 4.350 0.000 0.000 0.265 141 E C -1.822 174.839 176.600 0.102 0.000 0.882 141 E CA -0.784 55.676 56.400 0.100 0.000 0.759 141 E CB 2.489 32.228 29.700 0.065 0.000 1.148 141 E HN 0.590 nan 8.360 nan 0.000 0.412 142 V N 3.245 123.271 119.914 0.187 0.000 2.447 142 V HA 0.196 4.316 4.120 0.000 0.000 0.292 142 V C -0.048 176.133 176.094 0.144 0.000 1.021 142 V CA -0.732 61.642 62.300 0.123 0.000 0.850 142 V CB 1.416 33.270 31.823 0.051 0.000 1.005 142 V HN 0.874 nan 8.190 nan 0.000 0.426 143 S N 3.848 119.603 115.700 0.092 0.000 3.749 143 S HA -0.178 4.292 4.470 0.000 0.000 0.348 143 S C 1.498 176.136 174.600 0.064 0.000 1.045 143 S CA 1.506 59.748 58.200 0.070 0.000 1.051 143 S CB -1.219 62.019 63.200 0.064 0.000 0.898 143 S HN 2.276 nan 8.310 nan 0.000 0.472 144 G N -0.145 108.689 108.800 0.057 0.000 2.304 144 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 144 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 144 G C -0.035 174.872 174.900 0.012 0.000 1.014 144 G CA 0.736 45.856 45.100 0.032 0.000 0.619 144 G HN 0.648 nan 8.290 nan 0.000 0.525 145 K N 0.968 121.381 120.400 0.022 0.000 2.118 145 K HA 0.519 4.839 4.320 0.000 0.000 0.267 145 K C 0.103 176.591 176.600 -0.187 0.000 0.991 145 K CA -0.423 55.800 56.287 -0.108 0.000 0.916 145 K CB 1.391 33.798 32.500 -0.156 0.000 1.041 145 K HN 0.183 nan 8.250 nan 0.000 0.455 146 K N 1.955 122.150 120.400 -0.341 0.000 2.118 146 K HA 0.406 4.726 4.320 0.000 0.000 0.254 146 K C -0.956 175.325 176.600 -0.531 0.000 0.961 146 K CA -0.632 55.503 56.287 -0.254 0.000 0.876 146 K CB 1.007 33.440 32.500 -0.111 0.000 1.077 146 K HN 0.434 nan 8.250 nan 0.000 0.440 147 Y N -0.753 119.581 120.300 0.056 0.000 2.513 147 Y HA 0.315 4.865 4.550 0.000 0.000 0.340 147 Y C 0.064 176.026 175.900 0.102 0.000 1.055 147 Y CA -0.781 57.383 58.100 0.107 0.000 1.020 147 Y CB 2.595 41.113 38.460 0.096 0.000 1.301 147 Y HN 0.532 nan 8.280 nan 0.000 0.453 148 T N 1.109 115.841 114.554 0.297 0.000 2.868 148 T HA 0.932 5.282 4.350 0.000 0.000 0.306 148 T C -1.730 173.118 174.700 0.247 0.000 1.224 148 T CA -0.294 61.936 62.100 0.216 0.000 1.012 148 T CB 1.418 70.369 68.868 0.139 0.000 1.221 148 T HN 1.110 nan 8.240 nan 0.000 0.499 149 A N 2.919 125.867 122.820 0.213 0.000 2.608 149 A HA 0.761 5.081 4.320 0.000 0.000 0.292 149 A C -2.546 175.135 177.584 0.161 0.000 1.066 149 A CA -1.095 51.083 52.037 0.236 0.000 0.676 149 A CB 1.100 20.297 19.000 0.328 0.000 1.277 149 A HN 0.560 nan 8.150 nan 0.000 0.413 150 P HA 0.057 nan 4.420 nan 0.000 0.233 150 P C -0.218 176.910 177.300 -0.286 0.000 1.167 150 P CA 1.185 64.211 63.100 -0.124 0.000 0.770 150 P CB 0.031 31.583 31.700 -0.248 0.000 0.837 151 H N -0.162 119.133 119.070 0.376 0.000 2.823 151 H HA 0.433 4.989 4.556 0.000 0.000 0.332 151 H C -0.252 175.423 175.328 0.578 0.000 0.980 151 H CA -0.620 55.771 56.048 0.571 0.000 1.286 151 H CB 1.583 31.688 29.762 0.571 0.000 1.541 151 H HN -0.012 nan 8.280 nan 0.000 0.521 152 I N 4.199 125.113 120.570 0.573 0.000 2.418 152 I HA 0.124 4.294 4.170 0.000 0.000 0.287 152 I C -0.537 175.816 176.117 0.394 0.000 1.008 152 I CA -0.878 60.637 61.300 0.357 0.000 1.104 152 I CB 2.321 40.489 38.000 0.281 0.000 1.264 152 I HN 0.200 nan 8.210 nan 0.000 0.438 153 L N 8.311 129.649 121.223 0.192 0.000 2.282 153 L HA 0.576 4.916 4.340 0.000 0.000 0.288 153 L C -0.748 176.181 176.870 0.099 0.000 1.033 153 L CA 0.038 55.000 54.840 0.204 0.000 0.807 153 L CB 1.028 43.125 42.059 0.063 0.000 1.209 153 L HN 0.402 nan 8.230 nan 0.000 0.423 154 I N 5.817 126.480 120.570 0.155 0.000 2.304 154 I HA 0.508 4.678 4.170 0.000 0.000 0.291 154 I C 0.293 176.458 176.117 0.081 0.000 1.018 154 I CA -0.136 61.229 61.300 0.108 0.000 1.260 154 I CB 1.473 39.576 38.000 0.171 0.000 1.390 154 I HN 0.825 nan 8.210 nan 0.000 0.475 155 A N 3.602 126.439 122.820 0.029 0.000 3.308 155 A HA 0.270 4.590 4.320 0.000 0.000 0.275 155 A C 0.811 178.402 177.584 0.012 0.000 0.950 155 A CA -0.376 51.679 52.037 0.030 0.000 0.987 155 A CB -0.349 18.659 19.000 0.012 0.000 1.146 155 A HN 0.737 nan 8.150 nan 0.000 0.488 156 T N -2.599 111.970 114.554 0.025 0.000 3.148 156 T HA 0.435 4.785 4.350 0.000 0.000 0.253 156 T C 1.300 176.019 174.700 0.032 0.000 1.134 156 T CA 0.884 62.994 62.100 0.017 0.000 1.051 156 T CB -0.334 68.545 68.868 0.019 0.000 0.959 156 T HN 2.026 nan 8.240 nan 0.000 0.525 157 G N 0.300 109.126 108.800 0.044 0.000 2.601 157 G HA2 0.228 4.188 3.960 0.000 0.000 0.252 157 G HA3 0.228 4.188 3.960 0.000 0.000 0.252 157 G C 0.068 175.006 174.900 0.063 0.000 1.294 157 G CA -0.362 44.768 45.100 0.050 0.000 0.912 157 G HN 1.200 nan 8.290 nan 0.000 0.574 158 G N -2.635 106.200 108.800 0.059 0.000 3.135 158 G HA2 0.875 4.835 3.960 0.000 0.000 0.278 158 G HA3 0.875 4.835 3.960 0.000 0.000 0.278 158 G C -0.768 174.157 174.900 0.042 0.000 1.302 158 G CA -0.162 44.974 45.100 0.061 0.000 0.880 158 G HN 1.088 nan 8.290 nan 0.000 0.574 159 M N -0.127 119.498 119.600 0.040 0.000 2.682 159 M HA 0.366 4.846 4.480 0.000 0.000 0.272 159 M C -2.899 173.421 176.300 0.033 0.000 1.232 159 M CA -1.307 54.010 55.300 0.029 0.000 0.849 159 M CB 3.205 35.812 32.600 0.011 0.000 1.695 159 M HN 0.208 nan 8.290 nan 0.000 0.481 160 P HA 0.168 nan 4.420 nan 0.000 0.275 160 P C -1.020 176.286 177.300 0.010 0.000 1.227 160 P CA -0.302 62.819 63.100 0.035 0.000 0.781 160 P CB 0.982 32.714 31.700 0.052 0.000 0.906 161 S N 1.535 117.238 115.700 0.004 0.000 2.554 161 S HA 0.598 5.068 4.470 0.000 0.000 0.278 161 S C -0.288 174.259 174.600 -0.089 0.000 1.242 161 S CA -0.196 57.981 58.200 -0.039 0.000 1.051 161 S CB -0.261 62.926 63.200 -0.022 0.000 0.986 161 S HN 0.565 nan 8.310 nan 0.000 0.502 162 T N 2.443 116.882 114.554 -0.192 0.000 2.906 162 T HA 0.724 5.074 4.350 0.000 0.000 0.295 162 T C -3.127 171.278 174.700 -0.492 0.000 1.061 162 T CA -1.802 60.074 62.100 -0.373 0.000 1.000 162 T CB 1.095 69.780 68.868 -0.306 0.000 1.103 162 T HN 0.421 nan 8.240 nan 0.000 0.486 163 P HA 0.298 nan 4.420 nan 0.000 0.274 163 P C -0.347 176.684 177.300 -0.448 0.000 1.231 163 P CA -0.472 62.298 63.100 -0.550 0.000 0.790 163 P CB 0.279 31.553 31.700 -0.711 0.000 0.951 164 H N 1.203 120.150 119.070 -0.206 0.000 2.683 164 H HA 0.022 4.578 4.556 0.000 0.000 0.339 164 H C 1.060 176.325 175.328 -0.106 0.000 1.081 164 H CA 0.241 56.213 56.048 -0.127 0.000 1.432 164 H CB 1.137 30.845 29.762 -0.090 0.000 1.462 164 H HN 0.540 nan 8.280 nan 0.000 0.557 165 E N 1.647 121.855 120.200 0.014 0.000 2.160 165 E HA -0.189 4.161 4.350 0.000 0.000 0.195 165 E C 2.036 178.659 176.600 0.039 0.000 0.991 165 E CA 1.582 57.993 56.400 0.019 0.000 0.810 165 E CB 0.168 29.881 29.700 0.021 0.000 0.742 165 E HN 0.674 nan 8.360 nan 0.000 0.466 166 S N 0.005 115.744 115.700 0.065 0.000 2.383 166 S HA -0.324 4.146 4.470 0.000 0.000 0.229 166 S C 2.078 176.690 174.600 0.021 0.000 1.030 166 S CA 1.467 59.686 58.200 0.033 0.000 1.002 166 S CB -0.431 62.773 63.200 0.007 0.000 0.829 166 S HN 0.499 nan 8.310 nan 0.000 0.467 167 Q N 0.611 120.428 119.800 0.028 0.000 2.204 167 Q HA 0.337 4.677 4.340 0.000 0.000 0.198 167 Q C 0.370 176.376 176.000 0.010 0.000 0.946 167 Q CA 0.626 56.435 55.803 0.011 0.000 0.859 167 Q CB -0.022 28.718 28.738 0.002 0.000 0.946 167 Q HN 0.629 nan 8.270 nan 0.000 0.474 168 I N 2.312 122.884 120.570 0.003 0.000 2.542 168 I HA 0.393 4.563 4.170 0.000 0.000 0.278 168 I C -2.563 173.579 176.117 0.041 0.000 1.069 168 I CA -2.815 58.500 61.300 0.026 0.000 1.100 168 I CB 2.186 40.196 38.000 0.016 0.000 1.204 168 I HN -0.005 nan 8.210 nan 0.000 0.470 169 P HA 0.168 nan 4.420 nan 0.000 0.271 169 P C 0.897 178.240 177.300 0.072 0.000 1.220 169 P CA 0.545 63.674 63.100 0.048 0.000 0.768 169 P CB 0.838 32.562 31.700 0.039 0.000 0.848 170 G N 2.674 111.514 108.800 0.068 0.000 2.159 170 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 170 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 170 G C 1.126 176.116 174.900 0.151 0.000 0.977 170 G CA 0.337 45.490 45.100 0.088 0.000 0.652 170 G HN 0.655 nan 8.290 nan 0.000 0.531 171 A N 0.771 123.684 122.820 0.155 0.000 1.972 171 A HA 0.169 4.489 4.320 0.000 0.000 0.219 171 A C 2.624 180.386 177.584 0.298 0.000 1.169 171 A CA 2.610 54.809 52.037 0.270 0.000 0.635 171 A CB -0.705 18.243 19.000 -0.087 0.000 0.810 171 A HN 1.787 nan 8.150 nan 0.000 0.446 172 S N -0.338 115.437 115.700 0.126 0.000 2.547 172 S HA 0.048 4.518 4.470 0.000 0.000 0.235 172 S C 1.442 176.115 174.600 0.122 0.000 0.980 172 S CA 0.975 59.235 58.200 0.100 0.000 0.941 172 S CB -0.588 62.633 63.200 0.035 0.000 0.763 172 S HN 0.474 nan 8.310 nan 0.000 0.532 173 L N 0.985 122.291 121.223 0.138 0.000 2.478 173 L HA 0.257 4.597 4.340 0.000 0.000 0.223 173 L C 1.590 178.508 176.870 0.081 0.000 1.140 173 L CA 0.171 55.063 54.840 0.087 0.000 0.842 173 L CB -0.683 41.411 42.059 0.059 0.000 0.953 173 L HN 0.454 nan 8.230 nan 0.000 0.452 174 G N 0.315 109.222 108.800 0.178 0.000 2.477 174 G HA2 0.582 4.542 3.960 0.000 0.000 0.304 174 G HA3 0.582 4.542 3.960 0.000 0.000 0.304 174 G C -0.412 174.566 174.900 0.131 0.000 1.175 174 G CA -0.517 44.610 45.100 0.046 0.000 0.907 174 G HN 0.111 nan 8.290 nan 0.000 0.509 175 I N -1.909 118.684 120.570 0.037 0.000 3.100 175 I HA 0.867 5.037 4.170 0.000 0.000 0.312 175 I C 0.426 176.624 176.117 0.134 0.000 1.063 175 I CA -0.948 60.407 61.300 0.092 0.000 1.031 175 I CB 2.283 40.310 38.000 0.044 0.000 1.243 175 I HN 0.613 nan 8.210 nan 0.000 0.483 176 T N -1.662 112.971 114.554 0.131 0.000 2.841 176 T HA 0.308 4.658 4.350 0.000 0.000 0.276 176 T C 1.060 175.814 174.700 0.091 0.000 1.003 176 T CA -0.008 62.167 62.100 0.125 0.000 0.995 176 T CB 1.116 70.056 68.868 0.120 0.000 1.260 176 T HN 0.822 nan 8.240 nan 0.000 0.581 177 S N 0.058 115.795 115.700 0.061 0.000 2.419 177 S HA -0.163 4.307 4.470 0.000 0.000 0.235 177 S C 1.273 175.970 174.600 0.163 0.000 1.019 177 S CA 1.422 59.641 58.200 0.032 0.000 0.982 177 S CB -0.924 62.284 63.200 0.013 0.000 0.789 177 S HN 0.713 nan 8.310 nan 0.000 0.490 178 D N 2.295 122.809 120.400 0.190 0.000 2.097 178 D HA 0.006 4.647 4.640 0.000 0.000 0.195 178 D C 2.216 178.648 176.300 0.220 0.000 0.989 178 D CA 1.493 55.638 54.000 0.243 0.000 0.827 178 D CB -1.104 39.785 40.800 0.148 0.000 0.966 178 D HN 0.560 nan 8.370 nan 0.000 0.456 179 G N -0.082 108.806 108.800 0.146 0.000 2.422 179 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 179 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 179 G C 1.469 176.423 174.900 0.090 0.000 1.140 179 G CA 0.210 45.374 45.100 0.106 0.000 0.775 179 G HN 0.274 nan 8.290 nan 0.000 0.545 180 F N 0.764 120.656 119.950 -0.096 0.000 2.202 180 F HA 0.001 4.528 4.527 0.000 0.000 0.301 180 F C 1.713 177.398 175.800 -0.191 0.000 1.082 180 F CA 1.031 58.904 58.000 -0.211 0.000 1.313 180 F CB -0.034 38.718 39.000 -0.414 0.000 1.024 180 F HN 0.102 nan 8.300 nan 0.000 0.495 181 F N 0.251 120.323 119.950 0.204 0.000 2.811 181 F HA 0.086 4.613 4.527 0.000 0.000 0.301 181 F C 1.999 177.839 175.800 0.068 0.000 1.151 181 F CA 0.474 58.547 58.000 0.121 0.000 1.412 181 F CB -0.520 38.585 39.000 0.176 0.000 1.113 181 F HN 0.120 nan 8.300 nan 0.000 0.579 182 Q N -0.354 119.548 119.800 0.169 0.000 2.352 182 Q HA 0.189 4.529 4.340 0.000 0.000 0.212 182 Q C 0.613 176.653 176.000 0.067 0.000 0.888 182 Q CA 0.003 55.877 55.803 0.118 0.000 0.934 182 Q CB 0.681 29.473 28.738 0.090 0.000 1.093 182 Q HN 0.309 nan 8.270 nan 0.000 0.523 183 L N 1.994 123.221 121.223 0.008 0.000 2.485 183 L HA -0.050 4.290 4.340 0.000 0.000 0.275 183 L C 1.237 178.136 176.870 0.049 0.000 1.207 183 L CA 0.596 55.385 54.840 -0.086 0.000 0.855 183 L CB 0.349 42.220 42.059 -0.313 0.000 1.114 183 L HN 0.193 nan 8.230 nan 0.000 0.485 184 E N 1.383 121.537 120.200 -0.077 0.000 2.490 184 E HA 0.128 4.478 4.350 0.000 0.000 0.209 184 E C -0.418 176.110 176.600 -0.120 0.000 0.971 184 E CA 0.063 56.485 56.400 0.037 0.000 0.988 184 E CB 0.911 30.630 29.700 0.031 0.000 1.029 184 E HN 0.603 nan 8.360 nan 0.000 0.496 185 E N 1.196 121.097 120.200 -0.498 0.000 2.343 185 E HA 0.310 4.660 4.350 0.000 0.000 0.270 185 E C -0.861 175.125 176.600 -1.024 0.000 0.895 185 E CA -1.112 54.961 56.400 -0.545 0.000 0.767 185 E CB 2.304 31.852 29.700 -0.252 0.000 1.248 185 E HN -0.086 nan 8.360 nan 0.000 0.440 186 L N 2.960 123.757 121.223 -0.710 0.000 2.369 186 L HA 0.254 4.594 4.340 0.000 0.000 0.279 186 L C -2.366 174.280 176.870 -0.373 0.000 1.108 186 L CA -1.097 53.367 54.840 -0.626 0.000 0.852 186 L CB 0.006 42.110 42.059 0.075 0.000 1.169 186 L HN 0.223 nan 8.230 nan 0.000 0.452 187 P HA 0.183 nan 4.420 nan 0.000 0.268 187 P C 0.582 177.809 177.300 -0.120 0.000 1.204 187 P CA -0.097 62.870 63.100 -0.221 0.000 0.768 187 P CB 0.995 32.578 31.700 -0.195 0.000 0.842 188 G N 2.286 111.032 108.800 -0.090 0.000 2.394 188 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 188 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 188 G C 0.556 175.431 174.900 -0.042 0.000 1.165 188 G CA 0.559 45.628 45.100 -0.051 0.000 0.784 188 G HN 0.489 nan 8.290 nan 0.000 0.535 189 R N 0.232 120.699 120.500 -0.053 0.000 2.532 189 R HA 0.525 4.865 4.340 0.000 0.000 0.297 189 R C -1.179 175.085 176.300 -0.059 0.000 0.984 189 R CA -0.286 55.786 56.100 -0.048 0.000 0.884 189 R CB 1.639 31.912 30.300 -0.046 0.000 1.182 189 R HN 0.158 nan 8.270 nan 0.000 0.442 190 S N 1.680 117.349 115.700 -0.053 0.000 2.536 190 S HA 0.750 5.220 4.470 0.000 0.000 0.287 190 S C -1.158 173.398 174.600 -0.073 0.000 1.101 190 S CA -0.815 57.346 58.200 -0.064 0.000 0.950 190 S CB 2.043 65.219 63.200 -0.040 0.000 1.056 190 S HN 0.253 nan 8.310 nan 0.000 0.481 191 V N 2.752 122.602 119.914 -0.107 0.000 2.483 191 V HA 0.513 4.633 4.120 0.000 0.000 0.297 191 V C -0.896 175.100 176.094 -0.163 0.000 1.027 191 V CA -0.548 61.676 62.300 -0.126 0.000 0.855 191 V CB 1.335 33.071 31.823 -0.145 0.000 0.995 191 V HN 0.921 nan 8.190 nan 0.000 0.424 192 I N 4.877 125.369 120.570 -0.130 0.000 2.404 192 I HA 0.504 4.674 4.170 0.000 0.000 0.293 192 I C -0.417 175.626 176.117 -0.123 0.000 0.992 192 I CA -0.627 60.592 61.300 -0.135 0.000 1.149 192 I CB 2.055 39.997 38.000 -0.096 0.000 1.315 192 I HN 0.284 nan 8.210 nan 0.000 0.446 193 V N 5.473 125.310 119.914 -0.129 0.000 2.357 193 V HA 0.946 5.066 4.120 0.000 0.000 0.284 193 V C 0.344 176.464 176.094 0.043 0.000 1.018 193 V CA -0.308 61.969 62.300 -0.038 0.000 0.841 193 V CB 0.730 32.541 31.823 -0.021 0.000 0.991 193 V HN 1.037 nan 8.190 nan 0.000 0.437 194 G N 3.621 112.439 108.800 0.030 0.000 2.333 194 G HA2 0.518 4.478 3.960 0.000 0.000 0.330 194 G HA3 0.518 4.478 3.960 0.000 0.000 0.330 194 G C -0.370 174.530 174.900 0.001 0.000 1.465 194 G CA 0.066 45.188 45.100 0.035 0.000 0.996 194 G HN 1.192 nan 8.290 nan 0.000 0.655 195 A N -0.530 122.293 122.820 0.005 0.000 2.603 195 A HA 0.775 5.095 4.320 0.000 0.000 0.277 195 A C 1.120 178.693 177.584 -0.019 0.000 1.158 195 A CA 1.298 53.326 52.037 -0.015 0.000 0.962 195 A CB 0.046 19.044 19.000 -0.003 0.000 1.189 195 A HN 2.073 nan 8.150 nan 0.000 0.552 196 G N -1.427 107.370 108.800 -0.005 0.000 2.543 196 G HA2 0.354 4.314 3.960 0.000 0.000 0.290 196 G HA3 0.354 4.314 3.960 0.000 0.000 0.290 196 G C 0.693 175.590 174.900 -0.004 0.000 1.310 196 G CA 0.093 45.212 45.100 0.032 0.000 1.025 196 G HN 0.610 nan 8.290 nan 0.000 0.502 197 Y N -0.910 119.373 120.300 -0.029 0.000 2.207 197 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 197 Y C 2.269 178.156 175.900 -0.021 0.000 1.156 197 Y CA 1.514 59.585 58.100 -0.049 0.000 1.182 197 Y CB -0.436 38.030 38.460 0.010 0.000 0.979 197 Y HN 0.224 nan 8.280 nan 0.000 0.521 198 I N 0.974 121.065 120.570 -0.797 0.000 2.252 198 I HA -0.264 3.906 4.170 0.000 0.000 0.245 198 I C 2.845 178.791 176.117 -0.285 0.000 1.102 198 I CA 1.220 62.148 61.300 -0.620 0.000 1.385 198 I CB -0.712 36.935 38.000 -0.588 0.000 1.064 198 I HN 0.447 nan 8.210 nan 0.000 0.414 199 A N 0.441 123.141 122.820 -0.200 0.000 1.877 199 A HA -0.164 4.156 4.320 0.000 0.000 0.216 199 A C 2.431 179.956 177.584 -0.098 0.000 1.186 199 A CA 1.827 53.789 52.037 -0.126 0.000 0.620 199 A CB -0.994 17.958 19.000 -0.079 0.000 0.822 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 V N 0.104 119.971 119.914 -0.078 0.000 2.295 200 V HA -0.277 3.843 4.120 0.000 0.000 0.246 200 V C 2.450 178.547 176.094 0.004 0.000 1.049 200 V CA 2.346 64.625 62.300 -0.036 0.000 1.024 200 V CB -0.856 30.942 31.823 -0.042 0.000 0.648 200 V HN 0.640 nan 8.190 nan 0.000 0.447 201 E N -0.435 119.763 120.200 -0.003 0.000 2.051 201 E HA -0.200 4.150 4.350 0.000 0.000 0.192 201 E C 2.319 178.921 176.600 0.004 0.000 0.991 201 E CA 1.437 57.871 56.400 0.057 0.000 0.799 201 E CB -0.191 29.553 29.700 0.073 0.000 0.748 201 E HN 0.464 nan 8.360 nan 0.000 0.449 202 M N 0.356 119.869 119.600 -0.145 0.000 2.132 202 M HA -0.090 4.390 4.480 0.000 0.000 0.263 202 M C 2.579 178.823 176.300 -0.093 0.000 1.065 202 M CA 1.175 56.315 55.300 -0.268 0.000 1.122 202 M CB -0.847 31.507 32.600 -0.410 0.000 1.365 202 M HN 0.089 nan 8.290 nan 0.000 0.411 203 A N 0.928 123.719 122.820 -0.048 0.000 1.908 203 A HA -0.065 4.255 4.320 0.000 0.000 0.218 203 A C 2.466 180.075 177.584 0.041 0.000 1.181 203 A CA 2.152 54.185 52.037 -0.006 0.000 0.627 203 A CB -1.510 17.481 19.000 -0.015 0.000 0.818 203 A HN 0.542 nan 8.150 nan 0.000 0.445 204 G N -0.337 108.524 108.800 0.102 0.000 2.408 204 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 204 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 204 G C 1.523 176.496 174.900 0.121 0.000 1.150 204 G CA 1.066 46.276 45.100 0.183 0.000 0.776 204 G HN 0.475 nan 8.290 nan 0.000 0.542 205 I N 0.187 120.875 120.570 0.196 0.000 2.163 205 I HA -0.083 4.087 4.170 0.000 0.000 0.240 205 I C 2.724 178.919 176.117 0.130 0.000 1.081 205 I CA 0.640 62.048 61.300 0.180 0.000 1.353 205 I CB -0.200 37.950 38.000 0.250 0.000 1.054 205 I HN 0.101 nan 8.210 nan 0.000 0.407 206 L N -0.341 120.990 121.223 0.180 0.000 2.012 206 L HA -0.257 4.083 4.340 0.000 0.000 0.210 206 L C 2.746 179.668 176.870 0.087 0.000 1.073 206 L CA 1.543 56.501 54.840 0.197 0.000 0.748 206 L CB -0.580 41.588 42.059 0.182 0.000 0.891 206 L HN 0.250 nan 8.230 nan 0.000 0.431 207 S N -0.532 115.188 115.700 0.032 0.000 2.356 207 S HA -0.192 4.278 4.470 0.000 0.000 0.223 207 S C 2.102 176.677 174.600 -0.043 0.000 1.032 207 S CA 1.308 59.504 58.200 -0.008 0.000 1.005 207 S CB -0.136 63.050 63.200 -0.022 0.000 0.867 207 S HN 0.450 nan 8.310 nan 0.000 0.449 208 A N 1.015 123.766 122.820 -0.116 0.000 1.972 208 A HA 0.109 4.430 4.320 0.000 0.000 0.219 208 A C 2.001 179.494 177.584 -0.152 0.000 1.169 208 A CA 1.144 53.069 52.037 -0.186 0.000 0.635 208 A CB -0.595 18.173 19.000 -0.387 0.000 0.810 208 A HN 0.587 nan 8.150 nan 0.000 0.446 209 L N -1.564 119.574 121.223 -0.142 0.000 2.599 209 L HA 0.186 4.526 4.340 0.000 0.000 0.230 209 L C 1.634 178.504 176.870 -0.000 0.000 1.141 209 L CA 0.593 55.313 54.840 -0.199 0.000 0.877 209 L CB -0.130 41.786 42.059 -0.238 0.000 1.009 209 L HN 0.594 nan 8.230 nan 0.000 0.447 210 G N -0.807 108.012 108.800 0.031 0.000 2.184 210 G HA2 -0.239 3.722 3.960 0.000 0.000 0.206 210 G HA3 -0.239 3.722 3.960 0.000 0.000 0.206 210 G C 0.320 175.253 174.900 0.056 0.000 0.995 210 G CA 0.149 45.287 45.100 0.062 0.000 0.651 210 G HN 0.238 nan 8.290 nan 0.000 0.511 211 S N 0.004 115.736 115.700 0.055 0.000 2.565 211 S HA 0.491 4.961 4.470 0.000 0.000 0.276 211 S C 0.579 175.185 174.600 0.010 0.000 1.326 211 S CA 0.151 58.368 58.200 0.029 0.000 1.045 211 S CB 0.864 64.082 63.200 0.030 0.000 0.918 211 S HN 0.577 nan 8.310 nan 0.000 0.505 212 K N 3.392 123.790 120.400 -0.004 0.000 2.292 212 K HA 0.224 4.544 4.320 0.000 0.000 0.290 212 K C -0.746 175.844 176.600 -0.017 0.000 1.083 212 K CA 0.016 56.297 56.287 -0.011 0.000 0.918 212 K CB -0.072 32.419 32.500 -0.015 0.000 1.089 212 K HN 0.505 nan 8.250 nan 0.000 0.473 213 T N 2.609 117.154 114.554 -0.015 0.000 2.823 213 T HA 0.351 4.702 4.350 0.000 0.000 0.279 213 T C -0.767 173.917 174.700 -0.027 0.000 0.998 213 T CA -0.732 61.356 62.100 -0.020 0.000 0.994 213 T CB 1.608 70.471 68.868 -0.009 0.000 0.960 213 T HN 0.447 nan 8.240 nan 0.000 0.448 214 S N 2.011 117.689 115.700 -0.037 0.000 2.503 214 S HA 0.680 5.150 4.470 0.000 0.000 0.301 214 S C -1.145 173.425 174.600 -0.049 0.000 1.087 214 S CA -0.726 57.450 58.200 -0.040 0.000 1.042 214 S CB 1.354 64.527 63.200 -0.045 0.000 1.043 214 S HN 0.568 nan 8.310 nan 0.000 0.489 215 L N 3.415 124.611 121.223 -0.044 0.000 2.343 215 L HA 0.606 4.946 4.340 0.000 0.000 0.278 215 L C -0.805 176.037 176.870 -0.047 0.000 0.996 215 L CA -0.281 54.530 54.840 -0.049 0.000 0.831 215 L CB 1.220 43.254 42.059 -0.041 0.000 1.232 215 L HN 0.771 nan 8.230 nan 0.000 0.413 216 M N 7.416 126.987 119.600 -0.049 0.000 2.061 216 M HA 0.509 4.989 4.480 0.000 0.000 0.346 216 M C -1.086 175.197 176.300 -0.028 0.000 1.112 216 M CA -0.566 54.711 55.300 -0.039 0.000 1.021 216 M CB 0.614 33.191 32.600 -0.039 0.000 1.530 216 M HN 0.705 nan 8.290 nan 0.000 0.437 217 I N 1.701 122.243 120.570 -0.046 0.000 2.646 217 I HA 0.505 4.675 4.170 0.000 0.000 0.299 217 I C 0.305 176.366 176.117 -0.092 0.000 1.036 217 I CA -0.967 60.303 61.300 -0.052 0.000 1.074 217 I CB 2.030 39.987 38.000 -0.071 0.000 1.258 217 I HN 0.714 nan 8.210 nan 0.000 0.430 218 R N 1.812 122.271 120.500 -0.067 0.000 2.193 218 R HA 0.147 4.487 4.340 0.000 0.000 0.213 218 R C 0.518 176.513 176.300 -0.508 0.000 1.055 218 R CA 0.731 56.726 56.100 -0.176 0.000 0.995 218 R CB -0.251 29.979 30.300 -0.117 0.000 0.893 218 R HN 0.703 nan 8.270 nan 0.000 0.459 219 H N -0.364 118.484 119.070 -0.370 0.000 3.751 219 H HA 0.094 4.650 4.556 0.000 0.000 0.287 219 H C 0.436 175.123 175.328 -1.069 0.000 1.629 219 H CA -0.330 55.276 56.048 -0.736 0.000 1.526 219 H CB 0.516 30.106 29.762 -0.287 0.000 1.032 219 H HN 0.046 nan 8.280 nan 0.000 0.828 220 D N 0.017 120.072 120.400 -0.575 0.000 2.417 220 D HA 0.118 4.758 4.640 0.000 0.000 0.207 220 D C 0.082 176.290 176.300 -0.154 0.000 1.075 220 D CA 0.333 54.103 54.000 -0.384 0.000 0.851 220 D CB 1.063 41.801 40.800 -0.103 0.000 0.976 220 D HN 0.147 nan 8.370 nan 0.000 0.505 221 K N 0.167 120.501 120.400 -0.110 0.000 2.482 221 K HA 0.503 4.823 4.320 0.000 0.000 0.257 221 K C -0.573 175.984 176.600 -0.071 0.000 0.969 221 K CA -1.085 55.158 56.287 -0.073 0.000 0.842 221 K CB 3.348 35.817 32.500 -0.052 0.000 1.359 221 K HN -0.069 nan 8.250 nan 0.000 0.441 222 V N -0.853 119.017 119.914 -0.074 0.000 3.109 222 V HA 0.450 4.570 4.120 0.000 0.000 0.317 222 V C 0.412 176.440 176.094 -0.110 0.000 1.074 222 V CA -0.908 61.343 62.300 -0.083 0.000 1.033 222 V CB 0.399 32.166 31.823 -0.092 0.000 1.111 222 V HN 0.826 nan 8.190 nan 0.000 0.458 223 L N -0.519 120.626 121.223 -0.130 0.000 3.660 223 L HA -0.196 4.144 4.340 0.000 0.000 0.440 223 L C 1.747 178.611 176.870 -0.010 0.000 1.262 223 L CA 0.546 55.271 54.840 -0.191 0.000 0.837 223 L CB -1.333 40.354 42.059 -0.621 0.000 1.689 223 L HN 0.831 nan 8.230 nan 0.000 0.890 224 R N 0.343 120.850 120.500 0.012 0.000 2.237 224 R HA -0.100 4.240 4.340 0.000 0.000 0.219 224 R C 2.149 178.486 176.300 0.061 0.000 1.080 224 R CA 1.416 57.520 56.100 0.007 0.000 0.995 224 R CB -0.051 30.206 30.300 -0.071 0.000 0.875 224 R HN 0.754 nan 8.270 nan 0.000 0.462 225 S N -0.557 115.240 115.700 0.162 0.000 2.558 225 S HA 0.069 4.539 4.470 0.000 0.000 0.217 225 S C 0.488 175.169 174.600 0.134 0.000 0.975 225 S CA -0.223 58.057 58.200 0.133 0.000 0.912 225 S CB 0.004 63.268 63.200 0.107 0.000 0.776 225 S HN -0.049 nan 8.310 nan 0.000 0.526 226 F N 2.658 122.572 119.950 -0.061 0.000 2.368 226 F HA 0.454 4.981 4.527 0.000 0.000 0.308 226 F C 0.913 176.620 175.800 -0.154 0.000 1.198 226 F CA -1.840 56.106 58.000 -0.089 0.000 1.130 226 F CB 0.021 38.982 39.000 -0.065 0.000 1.300 226 F HN 0.074 nan 8.300 nan 0.000 0.537 227 D N -0.334 119.994 120.400 -0.119 0.000 2.472 227 D HA 0.023 4.664 4.640 0.000 0.000 0.237 227 D C 1.101 177.348 176.300 -0.088 0.000 1.141 227 D CA 0.611 54.452 54.000 -0.264 0.000 0.875 227 D CB 0.855 41.221 40.800 -0.723 0.000 1.192 227 D HN 0.500 nan 8.370 nan 0.000 0.450 228 S N 3.618 119.275 115.700 -0.071 0.000 2.442 228 S HA -0.286 4.184 4.470 0.000 0.000 0.236 228 S C 1.943 176.531 174.600 -0.021 0.000 1.007 228 S CA 0.996 59.178 58.200 -0.030 0.000 0.965 228 S CB -0.410 62.775 63.200 -0.025 0.000 0.773 228 S HN 0.741 nan 8.310 nan 0.000 0.504 229 M N 0.516 120.100 119.600 -0.026 0.000 2.175 229 M HA -0.019 4.461 4.480 0.000 0.000 0.264 229 M C 1.485 177.788 176.300 0.006 0.000 1.063 229 M CA 1.510 56.809 55.300 -0.002 0.000 1.119 229 M CB -0.186 32.423 32.600 0.015 0.000 1.377 229 M HN 0.277 nan 8.290 nan 0.000 0.415 230 I N 0.477 121.055 120.570 0.013 0.000 2.286 230 I HA -0.173 3.997 4.170 0.000 0.000 0.245 230 I C 2.696 178.800 176.117 -0.020 0.000 1.104 230 I CA 1.601 62.916 61.300 0.026 0.000 1.397 230 I CB -1.660 36.405 38.000 0.108 0.000 1.072 230 I HN 0.439 nan 8.210 nan 0.000 0.417 231 S N -0.080 115.610 115.700 -0.016 0.000 2.382 231 S HA -0.149 4.321 4.470 0.000 0.000 0.228 231 S C 1.993 176.568 174.600 -0.042 0.000 1.027 231 S CA 1.697 59.867 58.200 -0.050 0.000 0.991 231 S CB -1.024 62.153 63.200 -0.039 0.000 0.823 231 S HN 0.397 nan 8.310 nan 0.000 0.469 232 T N 2.531 117.071 114.554 -0.023 0.000 2.701 232 T HA -0.040 4.311 4.350 0.000 0.000 0.263 232 T C 1.851 176.541 174.700 -0.017 0.000 1.040 232 T CA 1.609 63.700 62.100 -0.016 0.000 1.147 232 T CB -0.739 68.125 68.868 -0.006 0.000 0.865 232 T HN 0.580 nan 8.240 nan 0.000 0.426 233 N N 0.198 118.890 118.700 -0.014 0.000 2.120 233 N HA -0.103 4.637 4.740 0.000 0.000 0.188 233 N C 2.052 177.550 175.510 -0.019 0.000 1.024 233 N CA 1.179 54.222 53.050 -0.013 0.000 0.852 233 N CB -0.647 37.836 38.487 -0.008 0.000 1.003 233 N HN 0.396 nan 8.380 nan 0.000 0.424 234 C N -0.490 118.789 119.300 -0.035 0.000 2.440 234 C HA -0.031 4.429 4.460 0.000 0.000 0.278 234 C C 2.501 177.469 174.990 -0.037 0.000 1.295 234 C CA 1.552 60.542 59.018 -0.046 0.000 1.738 234 C CB -1.513 26.169 27.740 -0.096 0.000 1.987 234 C HN 0.518 nan 8.230 nan 0.000 0.492 235 T N 0.580 115.110 114.554 -0.040 0.000 2.746 235 T HA -0.146 4.204 4.350 0.000 0.000 0.267 235 T C 1.588 176.276 174.700 -0.020 0.000 1.039 235 T CA 1.807 63.887 62.100 -0.034 0.000 1.142 235 T CB -0.337 68.509 68.868 -0.036 0.000 0.866 235 T HN 0.692 nan 8.240 nan 0.000 0.444 236 E N 0.858 121.049 120.200 -0.015 0.000 2.077 236 E HA -0.128 4.222 4.350 0.000 0.000 0.193 236 E C 2.446 179.042 176.600 -0.006 0.000 0.989 236 E CA 0.770 57.164 56.400 -0.009 0.000 0.800 236 E CB -0.064 29.632 29.700 -0.007 0.000 0.746 236 E HN 0.447 nan 8.360 nan 0.000 0.452 237 E N 0.812 121.011 120.200 -0.002 0.000 2.110 237 E HA -0.158 4.192 4.350 0.000 0.000 0.193 237 E C 2.300 178.909 176.600 0.015 0.000 0.988 237 E CA 0.659 57.065 56.400 0.010 0.000 0.804 237 E CB -0.145 29.568 29.700 0.022 0.000 0.745 237 E HN 0.302 nan 8.360 nan 0.000 0.458 238 L N 0.872 122.102 121.223 0.010 0.000 2.017 238 L HA -0.205 4.135 4.340 0.000 0.000 0.208 238 L C 2.415 179.284 176.870 -0.002 0.000 1.073 238 L CA 1.361 56.207 54.840 0.010 0.000 0.745 238 L CB -0.332 41.727 42.059 -0.000 0.000 0.894 238 L HN 0.095 nan 8.230 nan 0.000 0.432 239 E N -0.159 120.037 120.200 -0.007 0.000 2.077 239 E HA -0.193 4.157 4.350 0.000 0.000 0.193 239 E C 1.885 178.478 176.600 -0.012 0.000 0.989 239 E CA 1.077 57.471 56.400 -0.010 0.000 0.800 239 E CB -0.131 29.564 29.700 -0.009 0.000 0.746 239 E HN 0.465 nan 8.360 nan 0.000 0.452 240 N N 0.733 119.427 118.700 -0.010 0.000 2.289 240 N HA -0.118 4.622 4.740 0.000 0.000 0.184 240 N C 1.315 176.814 175.510 -0.018 0.000 1.016 240 N CA 1.114 54.155 53.050 -0.014 0.000 0.872 240 N CB -0.114 38.364 38.487 -0.014 0.000 0.973 240 N HN 0.103 nan 8.380 nan 0.000 0.433 241 A N -0.397 122.414 122.820 -0.014 0.000 2.251 241 A HA 0.460 4.780 4.320 0.000 0.000 0.209 241 A C 1.432 178.997 177.584 -0.030 0.000 1.187 241 A CA 0.644 52.668 52.037 -0.022 0.000 0.823 241 A CB -0.251 18.736 19.000 -0.021 0.000 0.846 241 A HN 0.299 nan 8.150 nan 0.000 0.486 242 G N -1.609 107.176 108.800 -0.026 0.000 2.157 242 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 242 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 242 G C 0.108 174.995 174.900 -0.021 0.000 0.982 242 G CA 0.039 45.123 45.100 -0.026 0.000 0.650 242 G HN 0.728 nan 8.290 nan 0.000 0.527 243 V N 1.231 121.134 119.914 -0.018 0.000 2.488 243 V HA 0.398 4.518 4.120 0.000 0.000 0.277 243 V C 0.783 176.866 176.094 -0.017 0.000 1.046 243 V CA -0.172 62.119 62.300 -0.016 0.000 0.986 243 V CB 1.698 33.514 31.823 -0.011 0.000 0.989 243 V HN 0.428 nan 8.190 nan 0.000 0.475 244 E N 4.512 124.701 120.200 -0.019 0.000 2.129 244 E HA 0.290 4.640 4.350 0.000 0.000 0.283 244 E C -1.055 175.532 176.600 -0.022 0.000 1.080 244 E CA -0.476 55.913 56.400 -0.018 0.000 0.867 244 E CB 1.176 30.865 29.700 -0.018 0.000 1.056 244 E HN 0.519 nan 8.360 nan 0.000 0.404 245 V N 7.101 127.002 119.914 -0.021 0.000 2.368 245 V HA 0.145 4.266 4.120 0.000 0.000 0.266 245 V C 0.279 176.359 176.094 -0.024 0.000 1.045 245 V CA -0.461 61.822 62.300 -0.028 0.000 0.899 245 V CB 0.759 32.563 31.823 -0.031 0.000 1.006 245 V HN 0.667 nan 8.190 nan 0.000 0.470 246 L N 6.560 127.767 121.223 -0.027 0.000 2.302 246 L HA 0.374 4.715 4.340 0.000 0.000 0.285 246 L C 0.547 177.401 176.870 -0.028 0.000 1.090 246 L CA -0.242 54.589 54.840 -0.015 0.000 0.866 246 L CB 0.131 42.181 42.059 -0.015 0.000 1.244 246 L HN 0.592 nan 8.230 nan 0.000 0.435 247 K N 2.832 123.220 120.400 -0.021 0.000 2.168 247 K HA 0.292 4.612 4.320 0.000 0.000 0.258 247 K C 0.063 176.664 176.600 0.002 0.000 1.010 247 K CA -0.696 55.529 56.287 -0.104 0.000 0.929 247 K CB 0.429 32.858 32.500 -0.118 0.000 0.998 247 K HN 0.237 nan 8.250 nan 0.000 0.479 248 F N -0.223 119.708 119.950 -0.033 0.000 3.019 248 F HA -0.284 4.243 4.527 0.000 0.000 0.259 248 F C -0.209 175.559 175.800 -0.053 0.000 0.976 248 F CA 0.458 58.415 58.000 -0.071 0.000 0.876 248 F CB -1.968 36.998 39.000 -0.056 0.000 0.784 248 F HN 0.275 nan 8.300 nan 0.000 0.786 249 S N -0.467 115.262 115.700 0.049 0.000 2.566 249 S HA 0.838 5.308 4.470 0.000 0.000 0.298 249 S C -0.301 174.318 174.600 0.031 0.000 1.083 249 S CA -0.894 57.334 58.200 0.047 0.000 0.978 249 S CB 2.976 66.195 63.200 0.032 0.000 1.073 249 S HN 0.389 nan 8.310 nan 0.000 0.491 250 Q N -0.424 119.403 119.800 0.045 0.000 2.482 250 Q HA 0.666 5.006 4.340 0.000 0.000 0.286 250 Q C -1.790 174.257 176.000 0.079 0.000 1.007 250 Q CA -1.014 54.829 55.803 0.066 0.000 0.801 250 Q CB 1.081 29.860 28.738 0.068 0.000 1.455 250 Q HN 0.379 nan 8.270 nan 0.000 0.398 251 V N 2.353 122.344 119.914 0.128 0.000 2.583 251 V HA 0.151 4.272 4.120 0.000 0.000 0.287 251 V C 0.849 177.022 176.094 0.132 0.000 1.051 251 V CA -0.002 62.383 62.300 0.142 0.000 1.010 251 V CB 1.185 33.153 31.823 0.241 0.000 0.988 251 V HN 0.882 nan 8.190 nan 0.000 0.478 252 K N 2.908 123.365 120.400 0.095 0.000 2.350 252 K HA 0.209 4.529 4.320 0.000 0.000 0.196 252 K C 0.496 177.143 176.600 0.078 0.000 1.084 252 K CA 0.453 56.784 56.287 0.074 0.000 0.967 252 K CB 0.662 33.192 32.500 0.049 0.000 0.950 252 K HN 0.907 nan 8.250 nan 0.000 0.512 253 E N -0.430 119.822 120.200 0.085 0.000 2.396 253 E HA 0.222 4.572 4.350 0.000 0.000 0.280 253 E C -1.804 174.846 176.600 0.083 0.000 1.065 253 E CA -0.927 55.524 56.400 0.084 0.000 0.831 253 E CB 1.838 31.570 29.700 0.055 0.000 1.272 253 E HN -0.134 nan 8.360 nan 0.000 0.443 254 V N 1.972 121.940 119.914 0.090 0.000 2.656 254 V HA 0.599 4.719 4.120 0.000 0.000 0.307 254 V C -0.754 175.370 176.094 0.049 0.000 1.051 254 V CA -0.643 61.699 62.300 0.069 0.000 0.893 254 V CB 1.650 33.535 31.823 0.103 0.000 0.999 254 V HN 0.786 nan 8.190 nan 0.000 0.426 255 K N 2.030 122.446 120.400 0.027 0.000 2.502 255 K HA 0.750 5.070 4.320 0.000 0.000 0.257 255 K C -1.158 175.447 176.600 0.008 0.000 0.938 255 K CA -1.144 55.155 56.287 0.020 0.000 0.819 255 K CB 2.384 34.895 32.500 0.018 0.000 1.333 255 K HN 0.313 nan 8.250 nan 0.000 0.434 256 K N 2.378 122.783 120.400 0.008 0.000 2.292 256 K HA 0.127 4.447 4.320 0.000 0.000 0.290 256 K C -0.477 176.122 176.600 -0.003 0.000 1.083 256 K CA 0.016 56.303 56.287 0.000 0.000 0.918 256 K CB 0.300 32.802 32.500 0.003 0.000 1.089 256 K HN 0.785 nan 8.250 nan 0.000 0.473 257 T N 0.397 114.947 114.554 -0.007 0.000 2.888 257 T HA 0.251 4.601 4.350 0.000 0.000 0.283 257 T C 1.492 176.187 174.700 -0.010 0.000 1.013 257 T CA -0.714 61.381 62.100 -0.008 0.000 0.938 257 T CB 0.304 69.166 68.868 -0.010 0.000 1.298 257 T HN 0.437 nan 8.240 nan 0.000 0.580 258 L N 0.045 121.263 121.223 -0.010 0.000 2.131 258 L HA 0.041 4.381 4.340 0.000 0.000 0.210 258 L C 0.788 177.650 176.870 -0.014 0.000 1.092 258 L CA 0.964 55.798 54.840 -0.010 0.000 0.759 258 L CB -0.223 41.831 42.059 -0.009 0.000 0.903 258 L HN 0.658 nan 8.230 nan 0.000 0.435 259 S N -0.362 115.329 115.700 -0.016 0.000 2.293 259 S HA 0.582 5.052 4.470 0.000 0.000 0.154 259 S C 0.068 174.653 174.600 -0.025 0.000 1.602 259 S CA -0.006 58.181 58.200 -0.021 0.000 1.260 259 S CB 1.278 64.466 63.200 -0.020 0.000 1.270 259 S HN 0.578 nan 8.310 nan 0.000 0.416 260 G N 1.838 110.622 108.800 -0.027 0.000 2.451 260 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 260 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 260 G C -1.313 173.570 174.900 -0.029 0.000 1.248 260 G CA -0.888 44.192 45.100 -0.033 0.000 0.989 260 G HN 0.565 nan 8.290 nan 0.000 0.559 261 L N 0.242 121.444 121.223 -0.035 0.000 2.322 261 L HA 0.815 5.155 4.340 0.000 0.000 0.269 261 L C 0.105 176.957 176.870 -0.031 0.000 1.012 261 L CA -0.768 54.053 54.840 -0.031 0.000 0.815 261 L CB 2.072 44.105 42.059 -0.043 0.000 1.295 261 L HN 0.792 nan 8.230 nan 0.000 0.438 262 E N 0.842 121.029 120.200 -0.021 0.000 2.216 262 E HA 0.469 4.819 4.350 0.000 0.000 0.260 262 E C -1.756 174.836 176.600 -0.014 0.000 0.880 262 E CA -0.569 55.820 56.400 -0.018 0.000 0.765 262 E CB 2.018 31.712 29.700 -0.009 0.000 1.174 262 E HN 0.298 nan 8.360 nan 0.000 0.417 263 V N 3.591 123.492 119.914 -0.023 0.000 2.370 263 V HA 0.307 4.427 4.120 0.000 0.000 0.279 263 V C -0.123 175.968 176.094 -0.005 0.000 1.029 263 V CA -0.621 61.666 62.300 -0.021 0.000 0.870 263 V CB 1.557 33.348 31.823 -0.054 0.000 0.984 263 V HN 0.654 nan 8.190 nan 0.000 0.451 264 S N 7.105 122.812 115.700 0.013 0.000 2.438 264 S HA 0.721 5.191 4.470 0.000 0.000 0.293 264 S C -0.194 174.422 174.600 0.026 0.000 1.141 264 S CA -0.549 57.662 58.200 0.018 0.000 1.080 264 S CB 0.625 63.840 63.200 0.025 0.000 0.978 264 S HN 0.782 nan 8.310 nan 0.000 0.479 265 M N 1.967 121.579 119.600 0.019 0.000 2.619 265 M HA 0.796 5.276 4.480 0.000 0.000 0.297 265 M C -1.588 174.728 176.300 0.026 0.000 1.229 265 M CA -0.963 54.353 55.300 0.027 0.000 0.860 265 M CB 1.603 34.214 32.600 0.019 0.000 1.741 265 M HN 0.176 nan 8.290 nan 0.000 0.462 266 V N 1.414 121.348 119.914 0.033 0.000 2.417 266 V HA 0.519 4.639 4.120 0.000 0.000 0.291 266 V C -0.409 175.707 176.094 0.038 0.000 1.024 266 V CA -0.341 61.977 62.300 0.030 0.000 0.861 266 V CB 1.783 33.623 31.823 0.028 0.000 0.985 266 V HN 0.996 nan 8.190 nan 0.000 0.436 267 T N 4.333 118.909 114.554 0.038 0.000 2.758 267 T HA 0.649 4.999 4.350 0.000 0.000 0.285 267 T C 0.072 174.797 174.700 0.041 0.000 0.981 267 T CA -0.252 61.883 62.100 0.058 0.000 0.965 267 T CB 1.417 70.318 68.868 0.055 0.000 0.927 267 T HN 0.844 nan 8.240 nan 0.000 0.448 268 A N 3.699 126.552 122.820 0.054 0.000 3.030 268 A HA 0.588 4.908 4.320 0.000 0.000 0.335 268 A C 0.065 177.560 177.584 -0.150 0.000 1.089 268 A CA -0.561 51.461 52.037 -0.024 0.000 0.807 268 A CB 0.148 19.138 19.000 -0.017 0.000 1.099 268 A HN 0.680 nan 8.150 nan 0.000 0.474 269 V N 2.832 122.623 119.914 -0.205 0.000 2.585 269 V HA 0.150 4.271 4.120 0.000 0.000 0.296 269 V C -1.991 173.822 176.094 -0.468 0.000 1.035 269 V CA -0.710 61.291 62.300 -0.498 0.000 1.084 269 V CB 0.747 32.435 31.823 -0.226 0.000 0.953 269 V HN 0.631 nan 8.190 nan 0.000 0.483 270 P HA 0.333 nan 4.420 nan 0.000 0.276 270 P C 0.669 177.839 177.300 -0.216 0.000 1.230 270 P CA 0.752 63.643 63.100 -0.348 0.000 0.776 270 P CB 0.910 32.424 31.700 -0.310 0.000 0.888 271 G N 1.283 110.001 108.800 -0.137 0.000 2.130 271 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 271 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 271 G C 0.099 174.951 174.900 -0.079 0.000 0.999 271 G CA -0.253 44.794 45.100 -0.089 0.000 0.686 271 G HN 0.693 nan 8.290 nan 0.000 0.515 272 R N -1.414 119.032 120.500 -0.090 0.000 2.734 272 R HA 0.718 5.059 4.340 0.000 0.000 0.271 272 R C -0.277 175.988 176.300 -0.060 0.000 1.021 272 R CA -0.932 55.126 56.100 -0.070 0.000 0.893 272 R CB 0.918 31.168 30.300 -0.083 0.000 1.244 272 R HN 0.113 nan 8.270 nan 0.000 0.464 273 L N 3.078 124.277 121.223 -0.041 0.000 2.371 273 L HA 0.447 4.787 4.340 0.000 0.000 0.272 273 L C -1.794 175.059 176.870 -0.029 0.000 1.124 273 L CA -1.877 52.944 54.840 -0.032 0.000 0.816 273 L CB 0.809 42.855 42.059 -0.021 0.000 1.129 273 L HN 0.479 nan 8.230 nan 0.000 0.448 274 P HA 0.076 nan 4.420 nan 0.000 0.269 274 P C -0.911 176.385 177.300 -0.006 0.000 1.209 274 P CA -0.064 63.027 63.100 -0.015 0.000 0.776 274 P CB 1.183 32.877 31.700 -0.009 0.000 0.876 275 V N 3.993 123.908 119.914 0.001 0.000 2.686 275 V HA 0.478 4.598 4.120 0.000 0.000 0.306 275 V C -0.858 175.241 176.094 0.009 0.000 1.065 275 V CA -0.891 61.411 62.300 0.004 0.000 0.894 275 V CB 1.854 33.679 31.823 0.003 0.000 1.004 275 V HN 0.399 nan 8.190 nan 0.000 0.424 276 M N 4.825 124.429 119.600 0.008 0.000 2.300 276 M HA 0.550 5.030 4.480 0.000 0.000 0.348 276 M C -0.550 175.755 176.300 0.009 0.000 1.151 276 M CA -0.145 55.161 55.300 0.011 0.000 1.046 276 M CB 1.909 34.515 32.600 0.010 0.000 1.647 276 M HN 0.802 nan 8.290 nan 0.000 0.451 277 T N 3.192 117.751 114.554 0.009 0.000 2.900 277 T HA 0.568 4.918 4.350 0.000 0.000 0.295 277 T C -0.892 173.810 174.700 0.003 0.000 1.044 277 T CA -0.681 61.423 62.100 0.005 0.000 0.995 277 T CB 1.918 70.789 68.868 0.005 0.000 1.072 277 T HN 0.491 nan 8.240 nan 0.000 0.473 278 M N 2.574 122.174 119.600 -0.000 0.000 2.238 278 M HA 0.556 5.036 4.480 0.000 0.000 0.350 278 M C -1.008 175.287 176.300 -0.009 0.000 1.138 278 M CA -0.765 54.534 55.300 -0.003 0.000 1.040 278 M CB 0.727 33.326 32.600 -0.002 0.000 1.639 278 M HN 0.488 nan 8.290 nan 0.000 0.451 279 I N 6.671 127.232 120.570 -0.015 0.000 2.354 279 I HA 0.439 4.609 4.170 0.000 0.000 0.286 279 I C -2.257 173.845 176.117 -0.025 0.000 1.007 279 I CA -1.702 59.584 61.300 -0.023 0.000 1.167 279 I CB 1.360 39.340 38.000 -0.033 0.000 1.320 279 I HN 0.435 nan 8.210 nan 0.000 0.458 280 P HA 0.310 nan 4.420 nan 0.000 0.285 280 P C -0.919 176.365 177.300 -0.028 0.000 1.280 280 P CA -0.277 62.809 63.100 -0.022 0.000 0.862 280 P CB 0.942 32.632 31.700 -0.017 0.000 1.153 281 D N -1.910 118.474 120.400 -0.027 0.000 2.723 281 D HA -0.102 4.538 4.640 0.000 0.000 0.236 281 D C -0.415 175.861 176.300 -0.040 0.000 1.138 281 D CA 0.680 54.662 54.000 -0.031 0.000 0.676 281 D CB -1.941 38.843 40.800 -0.027 0.000 1.069 281 D HN 0.061 nan 8.370 nan 0.000 0.430 282 V N 1.017 120.903 119.914 -0.046 0.000 2.432 282 V HA 0.090 4.210 4.120 0.000 0.000 0.275 282 V C 1.429 177.484 176.094 -0.065 0.000 1.043 282 V CA -0.224 62.040 62.300 -0.060 0.000 0.925 282 V CB 1.787 33.566 31.823 -0.073 0.000 0.985 282 V HN 0.012 nan 8.190 nan 0.000 0.466 283 D N 1.821 122.178 120.400 -0.073 0.000 2.201 283 D HA 0.034 4.674 4.640 0.000 0.000 0.209 283 D C 0.565 176.810 176.300 -0.092 0.000 0.961 283 D CA 0.888 54.840 54.000 -0.081 0.000 0.861 283 D CB 0.476 41.221 40.800 -0.091 0.000 0.997 283 D HN 0.544 nan 8.370 nan 0.000 0.486 284 C N 1.717 120.957 119.300 -0.099 0.000 2.346 284 C HA 0.591 5.052 4.460 0.000 0.000 0.326 284 C C -1.084 173.825 174.990 -0.135 0.000 1.224 284 C CA -0.906 58.048 59.018 -0.107 0.000 1.408 284 C CB -0.335 27.346 27.740 -0.098 0.000 2.089 284 C HN 0.134 nan 8.230 nan 0.000 0.456 285 L N 7.160 128.277 121.223 -0.177 0.000 2.276 285 L HA 0.667 5.007 4.340 0.000 0.000 0.286 285 L C -0.937 175.715 176.870 -0.362 0.000 1.024 285 L CA -0.109 54.548 54.840 -0.305 0.000 0.826 285 L CB 1.105 42.943 42.059 -0.367 0.000 1.211 285 L HN 0.775 nan 8.230 nan 0.000 0.422 286 L N 5.586 126.602 121.223 -0.344 0.000 2.294 286 L HA 0.472 4.812 4.340 0.000 0.000 0.283 286 L C -1.240 175.467 176.870 -0.271 0.000 1.015 286 L CA -0.443 54.255 54.840 -0.236 0.000 0.831 286 L CB 0.825 42.819 42.059 -0.109 0.000 1.217 286 L HN 0.679 nan 8.230 nan 0.000 0.420 287 W N 4.870 126.155 121.300 -0.025 0.000 2.345 287 W HA 0.491 5.151 4.660 0.000 0.000 0.308 287 W C 0.405 176.899 176.519 -0.042 0.000 1.273 287 W CA -0.592 56.736 57.345 -0.029 0.000 1.243 287 W CB 1.177 30.622 29.460 -0.024 0.000 1.260 287 W HN 0.570 nan 8.180 nan 0.000 0.509 288 A N 5.245 128.164 122.820 0.165 0.000 3.253 288 A HA 0.276 4.596 4.320 0.000 0.000 0.290 288 A C 0.561 178.185 177.584 0.067 0.000 0.950 288 A CA -0.439 51.632 52.037 0.057 0.000 0.986 288 A CB -0.660 18.317 19.000 -0.039 0.000 1.104 288 A HN 0.802 nan 8.150 nan 0.000 0.481 289 I N -3.798 116.842 120.570 0.116 0.000 3.645 289 I HA 0.605 4.775 4.170 0.000 0.000 0.300 289 I C 0.698 176.851 176.117 0.059 0.000 1.260 289 I CA 0.360 61.717 61.300 0.095 0.000 1.365 289 I CB 0.590 38.659 38.000 0.115 0.000 1.077 289 I HN 0.394 nan 8.210 nan 0.000 0.439 290 G N 1.168 109.998 108.800 0.049 0.000 2.324 290 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 290 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 290 G C -1.711 173.219 174.900 0.050 0.000 1.297 290 G CA -1.022 44.109 45.100 0.052 0.000 0.853 290 G HN 0.092 nan 8.290 nan 0.000 0.535 291 R N -0.988 119.554 120.500 0.070 0.000 2.744 291 R HA 0.759 5.099 4.340 0.000 0.000 0.279 291 R C -1.176 175.169 176.300 0.074 0.000 0.977 291 R CA -0.785 55.358 56.100 0.072 0.000 0.906 291 R CB 2.182 32.540 30.300 0.096 0.000 1.197 291 R HN 0.903 nan 8.270 nan 0.000 0.463 292 V N 2.746 122.686 119.914 0.042 0.000 2.715 292 V HA 0.595 4.716 4.120 0.000 0.000 0.310 292 V C -2.358 173.739 176.094 0.004 0.000 1.054 292 V CA -2.542 59.758 62.300 0.000 0.000 0.928 292 V CB 2.397 34.206 31.823 -0.022 0.000 1.007 292 V HN 0.582 nan 8.190 nan 0.000 0.437 293 P HA 0.223 nan 4.420 nan 0.000 0.277 293 P C -0.987 176.318 177.300 0.009 0.000 1.240 293 P CA -0.348 62.755 63.100 0.006 0.000 0.798 293 P CB 0.515 32.207 31.700 -0.014 0.000 0.979 294 N N 1.396 120.121 118.700 0.041 0.000 2.868 294 N HA 0.109 4.849 4.740 0.000 0.000 0.252 294 N C 0.393 175.939 175.510 0.060 0.000 1.130 294 N CA 0.204 53.283 53.050 0.047 0.000 1.026 294 N CB -0.109 38.409 38.487 0.051 0.000 1.335 294 N HN 0.425 nan 8.380 nan 0.000 0.516 295 T N -2.208 112.378 114.554 0.054 0.000 3.009 295 T HA 0.114 4.464 4.350 0.000 0.000 0.267 295 T C 1.530 176.277 174.700 0.079 0.000 0.942 295 T CA -0.245 61.898 62.100 0.071 0.000 0.883 295 T CB 0.365 69.266 68.868 0.055 0.000 1.192 295 T HN 0.074 nan 8.240 nan 0.000 0.524 296 K N 1.930 122.368 120.400 0.063 0.000 2.089 296 K HA -0.148 4.172 4.320 0.000 0.000 0.210 296 K C 0.610 177.261 176.600 0.086 0.000 1.048 296 K CA 1.740 58.062 56.287 0.058 0.000 0.926 296 K CB -0.377 32.148 32.500 0.042 0.000 0.714 296 K HN 0.394 nan 8.250 nan 0.000 0.448 297 D N 0.340 120.817 120.400 0.127 0.000 2.388 297 D HA 0.052 4.692 4.640 0.000 0.000 0.221 297 D C 1.233 177.683 176.300 0.250 0.000 1.133 297 D CA -0.022 54.081 54.000 0.171 0.000 0.831 297 D CB 0.398 41.278 40.800 0.133 0.000 0.962 297 D HN 0.197 nan 8.370 nan 0.000 0.502 298 L N -0.099 121.236 121.223 0.187 0.000 2.446 298 L HA -0.018 4.322 4.340 0.000 0.000 0.219 298 L C 0.546 177.574 176.870 0.262 0.000 1.116 298 L CA 0.250 55.202 54.840 0.186 0.000 0.844 298 L CB 0.025 42.206 42.059 0.204 0.000 0.970 298 L HN -0.122 nan 8.230 nan 0.000 0.457 299 S N -0.148 115.672 115.700 0.199 0.000 3.749 299 S HA -0.178 4.292 4.470 0.000 0.000 0.348 299 S C 1.215 175.924 174.600 0.182 0.000 1.045 299 S CA 0.201 58.508 58.200 0.177 0.000 1.051 299 S CB -1.726 61.580 63.200 0.176 0.000 0.898 299 S HN 0.341 nan 8.310 nan 0.000 0.472 300 L N 1.413 122.720 121.223 0.141 0.000 2.079 300 L HA -0.210 4.130 4.340 0.000 0.000 0.210 300 L C 2.557 179.396 176.870 -0.052 0.000 1.081 300 L CA 1.963 56.811 54.840 0.013 0.000 0.752 300 L CB -0.609 41.459 42.059 0.014 0.000 0.896 300 L HN 0.730 nan 8.230 nan 0.000 0.433 301 N N 0.641 119.340 118.700 -0.002 0.000 2.364 301 N HA -0.234 4.506 4.740 0.000 0.000 0.183 301 N C 1.428 176.926 175.510 -0.019 0.000 1.022 301 N CA 1.076 54.118 53.050 -0.014 0.000 0.883 301 N CB -0.270 38.221 38.487 0.006 0.000 0.965 301 N HN 0.432 nan 8.380 nan 0.000 0.438 302 K N 0.253 120.652 120.400 -0.001 0.000 2.362 302 K HA 0.106 4.426 4.320 0.000 0.000 0.200 302 K C 1.543 178.120 176.600 -0.038 0.000 1.046 302 K CA 0.585 56.876 56.287 0.007 0.000 0.952 302 K CB 0.153 32.687 32.500 0.057 0.000 0.753 302 K HN 0.243 nan 8.250 nan 0.000 0.466 303 L N -1.054 120.103 121.223 -0.110 0.000 2.731 303 L HA 0.211 4.551 4.340 0.000 0.000 0.240 303 L C 0.738 177.527 176.870 -0.135 0.000 1.120 303 L CA -0.067 54.676 54.840 -0.162 0.000 0.913 303 L CB 0.764 42.623 42.059 -0.334 0.000 1.213 303 L HN 0.292 nan 8.230 nan 0.000 0.515 304 G N 1.780 110.518 108.800 -0.103 0.000 2.221 304 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 304 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 304 G C 0.106 174.952 174.900 -0.091 0.000 1.041 304 G CA -0.090 44.964 45.100 -0.076 0.000 0.807 304 G HN 0.279 nan 8.290 nan 0.000 0.502 305 I N 0.465 120.959 120.570 -0.126 0.000 2.496 305 I HA 0.129 4.300 4.170 0.000 0.000 0.285 305 I C 1.173 177.253 176.117 -0.062 0.000 1.080 305 I CA -0.048 61.179 61.300 -0.121 0.000 1.404 305 I CB 0.823 38.710 38.000 -0.187 0.000 1.403 305 I HN 0.210 nan 8.210 nan 0.000 0.539 306 Q N 4.857 124.632 119.800 -0.041 0.000 2.313 306 Q HA 0.241 4.581 4.340 0.000 0.000 0.266 306 Q C -0.109 175.892 176.000 0.001 0.000 0.989 306 Q CA -0.003 55.790 55.803 -0.017 0.000 0.890 306 Q CB 1.090 29.822 28.738 -0.010 0.000 1.200 306 Q HN 0.745 nan 8.270 nan 0.000 0.396 307 T N -1.412 113.147 114.554 0.009 0.000 2.887 307 T HA 0.436 4.786 4.350 0.000 0.000 0.292 307 T C -0.500 174.217 174.700 0.028 0.000 1.087 307 T CA -1.112 61.004 62.100 0.026 0.000 1.009 307 T CB 1.527 70.405 68.868 0.018 0.000 1.203 307 T HN 0.552 nan 8.240 nan 0.000 0.518 308 D N -0.191 120.240 120.400 0.051 0.000 2.511 308 D HA 0.215 4.855 4.640 0.000 0.000 0.276 308 D C 0.698 177.011 176.300 0.021 0.000 1.220 308 D CA -0.485 53.545 54.000 0.049 0.000 1.077 308 D CB 0.036 40.896 40.800 0.100 0.000 1.126 308 D HN 0.601 nan 8.370 nan 0.000 0.583 309 D N -1.441 118.971 120.400 0.020 0.000 2.363 309 D HA -0.099 4.541 4.640 0.000 0.000 0.220 309 D C 0.866 177.150 176.300 -0.026 0.000 0.994 309 D CA 0.530 54.529 54.000 -0.002 0.000 0.890 309 D CB -0.066 40.735 40.800 0.001 0.000 0.906 309 D HN 0.144 nan 8.370 nan 0.000 0.530 310 K N -0.314 120.055 120.400 -0.052 0.000 2.393 310 K HA 0.281 4.601 4.320 0.000 0.000 0.193 310 K C 1.546 178.000 176.600 -0.242 0.000 1.026 310 K CA 0.652 56.848 56.287 -0.152 0.000 1.064 310 K CB 0.537 32.898 32.500 -0.232 0.000 0.833 310 K HN 0.331 nan 8.250 nan 0.000 0.521 311 G N 1.377 110.072 108.800 -0.176 0.000 2.184 311 G HA2 -0.217 3.744 3.960 0.000 0.000 0.206 311 G HA3 -0.217 3.744 3.960 0.000 0.000 0.206 311 G C -0.423 174.394 174.900 -0.137 0.000 0.995 311 G CA -0.286 44.733 45.100 -0.137 0.000 0.651 311 G HN 0.476 nan 8.290 nan 0.000 0.511 312 H N -0.094 118.989 119.070 0.021 0.000 2.707 312 H HA 0.535 5.092 4.556 0.000 0.000 0.359 312 H C 1.020 176.359 175.328 0.019 0.000 1.113 312 H CA -0.001 56.060 56.048 0.021 0.000 1.422 312 H CB 0.928 30.698 29.762 0.014 0.000 1.443 312 H HN 0.265 nan 8.280 nan 0.000 0.591 313 I N 3.709 124.377 120.570 0.163 0.000 2.441 313 I HA -0.001 4.169 4.170 0.000 0.000 0.287 313 I C 0.018 176.184 176.117 0.081 0.000 1.049 313 I CA -0.152 61.206 61.300 0.096 0.000 1.381 313 I CB 0.521 38.575 38.000 0.089 0.000 1.409 313 I HN 0.361 nan 8.210 nan 0.000 0.523 314 I N 7.193 127.793 120.570 0.050 0.000 2.428 314 I HA 0.332 4.503 4.170 0.000 0.000 0.289 314 I C 0.230 176.363 176.117 0.026 0.000 1.019 314 I CA -0.187 61.130 61.300 0.028 0.000 1.351 314 I CB 1.073 39.084 38.000 0.018 0.000 1.412 314 I HN 0.294 nan 8.210 nan 0.000 0.513 315 V N 2.346 122.271 119.914 0.018 0.000 3.160 315 V HA 0.686 4.806 4.120 0.000 0.000 0.310 315 V C -0.629 175.479 176.094 0.024 0.000 1.181 315 V CA -0.959 61.366 62.300 0.042 0.000 1.047 315 V CB 2.084 33.948 31.823 0.068 0.000 1.068 315 V HN 0.728 nan 8.190 nan 0.000 0.441 316 D N 0.305 120.743 120.400 0.063 0.000 2.507 316 D HA 0.196 4.837 4.640 0.000 0.000 0.280 316 D C 1.045 177.353 176.300 0.012 0.000 1.219 316 D CA 0.165 54.196 54.000 0.052 0.000 1.085 316 D CB 0.319 41.194 40.800 0.125 0.000 1.134 316 D HN 0.829 nan 8.370 nan 0.000 0.583 317 E N -0.751 119.401 120.200 -0.079 0.000 2.409 317 E HA -0.139 4.211 4.350 0.000 0.000 0.198 317 E C 0.580 176.986 176.600 -0.323 0.000 1.024 317 E CA 0.740 56.986 56.400 -0.256 0.000 0.861 317 E CB -0.467 28.985 29.700 -0.415 0.000 0.788 317 E HN 0.417 nan 8.360 nan 0.000 0.521 318 F N 0.856 120.859 119.950 0.089 0.000 2.639 318 F HA 0.243 4.770 4.527 0.000 0.000 0.302 318 F C 0.418 176.295 175.800 0.129 0.000 1.097 318 F CA -0.307 57.749 58.000 0.094 0.000 1.294 318 F CB 0.645 39.693 39.000 0.079 0.000 1.027 318 F HN -0.175 nan 8.300 nan 0.000 0.550 319 Q N -1.169 118.788 119.800 0.263 0.000 2.429 319 Q HA -0.202 4.138 4.340 0.000 0.000 0.232 319 Q C -0.746 175.446 176.000 0.319 0.000 0.724 319 Q CA 0.430 56.384 55.803 0.252 0.000 1.287 319 Q CB -2.344 26.540 28.738 0.242 0.000 1.429 319 Q HN 0.390 nan 8.270 nan 0.000 0.721 320 N N 1.923 120.814 118.700 0.318 0.000 2.518 320 N HA 0.182 4.922 4.740 0.000 0.000 0.266 320 N C 0.887 176.460 175.510 0.105 0.000 1.196 320 N CA 0.902 54.098 53.050 0.243 0.000 0.947 320 N CB 0.955 39.566 38.487 0.206 0.000 1.098 320 N HN 0.386 nan 8.380 nan 0.000 0.450 321 T N -1.313 113.245 114.554 0.007 0.000 2.865 321 T HA 0.119 4.469 4.350 0.000 0.000 0.302 321 T C 1.294 175.977 174.700 -0.029 0.000 1.078 321 T CA -0.551 61.540 62.100 -0.015 0.000 0.942 321 T CB 0.289 69.123 68.868 -0.057 0.000 1.387 321 T HN 0.537 nan 8.240 nan 0.000 0.557 322 N N -0.563 118.112 118.700 -0.041 0.000 2.467 322 N HA 0.021 4.761 4.740 0.000 0.000 0.184 322 N C -0.013 175.461 175.510 -0.060 0.000 1.106 322 N CA -0.000 53.027 53.050 -0.037 0.000 0.892 322 N CB -0.391 38.078 38.487 -0.030 0.000 0.969 322 N HN 0.380 nan 8.380 nan 0.000 0.454 323 V N 1.346 121.201 119.914 -0.099 0.000 2.427 323 V HA 0.199 4.319 4.120 0.000 0.000 0.286 323 V C 0.398 176.409 176.094 -0.139 0.000 1.034 323 V CA -1.054 61.177 62.300 -0.116 0.000 0.893 323 V CB 1.514 33.245 31.823 -0.154 0.000 0.982 323 V HN 0.046 nan 8.190 nan 0.000 0.452 324 K N 2.953 123.293 120.400 -0.101 0.000 2.451 324 K HA 0.347 4.667 4.320 0.000 0.000 0.280 324 K C 1.190 177.709 176.600 -0.135 0.000 1.020 324 K CA 0.994 57.224 56.287 -0.096 0.000 1.008 324 K CB 0.330 32.806 32.500 -0.041 0.000 0.917 324 K HN 1.155 nan 8.250 nan 0.000 0.478 325 G N 2.708 111.392 108.800 -0.194 0.000 2.143 325 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 325 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 325 G C -0.004 174.669 174.900 -0.379 0.000 0.991 325 G CA -0.237 44.771 45.100 -0.153 0.000 0.689 325 G HN 0.556 nan 8.290 nan 0.000 0.522 326 I N 0.117 120.276 120.570 -0.685 0.000 2.447 326 I HA 0.548 4.718 4.170 0.000 0.000 0.287 326 I C -0.252 175.474 176.117 -0.653 0.000 1.023 326 I CA -1.090 59.928 61.300 -0.471 0.000 1.083 326 I CB 1.342 39.221 38.000 -0.201 0.000 1.245 326 I HN 0.040 nan 8.210 nan 0.000 0.434 327 Y N 4.124 124.518 120.300 0.158 0.000 2.630 327 Y HA 0.871 5.421 4.550 0.000 0.000 0.337 327 Y C 0.127 176.106 175.900 0.132 0.000 1.051 327 Y CA -1.165 57.022 58.100 0.145 0.000 1.121 327 Y CB 1.852 40.417 38.460 0.175 0.000 1.299 327 Y HN 0.571 nan 8.280 nan 0.000 0.498 328 A N 0.711 123.702 122.820 0.285 0.000 2.547 328 A HA 0.816 5.136 4.320 0.000 0.000 0.297 328 A C -1.485 176.206 177.584 0.179 0.000 1.056 328 A CA -0.543 51.610 52.037 0.194 0.000 0.688 328 A CB 1.247 20.332 19.000 0.141 0.000 1.282 328 A HN 1.186 nan 8.150 nan 0.000 0.400 329 V N -0.668 119.335 119.914 0.147 0.000 3.159 329 V HA 1.011 5.131 4.120 0.000 0.000 0.308 329 V C 0.422 176.581 176.094 0.109 0.000 1.190 329 V CA 0.286 62.668 62.300 0.136 0.000 1.037 329 V CB 0.978 32.881 31.823 0.133 0.000 1.060 329 V HN 2.990 nan 8.190 nan 0.000 0.437 330 G N 2.070 110.937 108.800 0.111 0.000 2.632 330 G HA2 -0.183 3.778 3.960 0.000 0.000 0.224 330 G HA3 -0.183 3.778 3.960 0.000 0.000 0.224 330 G C 0.005 174.957 174.900 0.087 0.000 1.341 330 G CA 0.605 45.758 45.100 0.090 0.000 0.880 330 G HN 1.122 nan 8.290 nan 0.000 0.566 331 D N -0.740 119.708 120.400 0.081 0.000 2.228 331 D HA -0.068 4.573 4.640 0.000 0.000 0.203 331 D C 2.464 178.837 176.300 0.121 0.000 0.988 331 D CA 1.413 55.467 54.000 0.091 0.000 0.864 331 D CB -0.204 40.651 40.800 0.091 0.000 0.928 331 D HN 0.538 nan 8.370 nan 0.000 0.469 332 V N -0.193 119.792 119.914 0.120 0.000 2.720 332 V HA -0.224 3.897 4.120 0.000 0.000 0.256 332 V C 1.837 178.051 176.094 0.199 0.000 1.082 332 V CA 1.327 63.719 62.300 0.154 0.000 1.101 332 V CB -0.207 31.685 31.823 0.114 0.000 0.693 332 V HN 0.331 nan 8.190 nan 0.000 0.479 333 C N 0.264 119.632 119.300 0.114 0.000 2.563 333 C HA 0.411 4.871 4.460 0.000 0.000 0.268 333 C C 2.049 176.952 174.990 -0.145 0.000 1.365 333 C CA 0.209 59.250 59.018 0.038 0.000 1.754 333 C CB -0.894 26.856 27.740 0.016 0.000 1.932 333 C HN 0.839 nan 8.230 nan 0.000 0.536 334 G N 1.642 110.332 108.800 -0.184 0.000 2.155 334 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 334 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 334 G C -0.039 174.671 174.900 -0.317 0.000 0.983 334 G CA 0.763 45.540 45.100 -0.539 0.000 0.676 334 G HN 0.740 nan 8.290 nan 0.000 0.528 335 K N -1.175 119.122 120.400 -0.171 0.000 2.345 335 K HA 0.760 5.080 4.320 0.000 0.000 0.255 335 K C 0.431 177.035 176.600 0.006 0.000 0.934 335 K CA -0.109 56.102 56.287 -0.126 0.000 0.801 335 K CB 1.971 34.335 32.500 -0.225 0.000 1.137 335 K HN 1.715 nan 8.250 nan 0.000 0.424 336 A N 3.834 126.672 122.820 0.031 0.000 2.183 336 A HA -0.122 4.198 4.320 0.000 0.000 0.278 336 A C -0.189 177.441 177.584 0.076 0.000 1.404 336 A CA 0.301 52.386 52.037 0.080 0.000 0.737 336 A CB -1.948 17.168 19.000 0.192 0.000 1.172 336 A HN 0.766 nan 8.150 nan 0.000 0.338 337 L N 1.698 122.959 121.223 0.062 0.000 2.376 337 L HA 0.370 4.710 4.340 0.000 0.000 0.250 337 L C 0.192 177.108 176.870 0.075 0.000 1.335 337 L CA 0.289 55.179 54.840 0.084 0.000 1.214 337 L CB -0.672 41.458 42.059 0.118 0.000 1.395 337 L HN 0.571 nan 8.230 nan 0.000 0.424 338 L N -0.035 121.218 121.223 0.050 0.000 2.409 338 L HA 0.373 4.713 4.340 0.000 0.000 0.262 338 L C 1.178 178.064 176.870 0.027 0.000 0.992 338 L CA -0.468 54.387 54.840 0.025 0.000 0.817 338 L CB 2.221 44.272 42.059 -0.014 0.000 1.350 338 L HN 0.062 nan 8.230 nan 0.000 0.411 339 T N 0.744 115.312 114.554 0.024 0.000 2.708 339 T HA -0.056 4.294 4.350 0.000 0.000 0.266 339 T C -1.151 173.552 174.700 0.005 0.000 1.037 339 T CA 1.692 63.800 62.100 0.014 0.000 1.146 339 T CB -0.526 68.348 68.868 0.010 0.000 0.865 339 T HN 0.472 nan 8.240 nan 0.000 0.435 340 P HA 0.048 nan 4.420 nan 0.000 0.221 340 P C 1.536 178.820 177.300 -0.027 0.000 1.150 340 P CA 0.489 63.582 63.100 -0.010 0.000 0.800 340 P CB -0.176 31.515 31.700 -0.014 0.000 0.787 341 V N 0.369 120.266 119.914 -0.029 0.000 2.379 341 V HA -0.200 3.920 4.120 0.000 0.000 0.245 341 V C 2.541 178.624 176.094 -0.019 0.000 1.044 341 V CA 2.104 64.370 62.300 -0.057 0.000 1.036 341 V CB -1.716 30.095 31.823 -0.021 0.000 0.664 341 V HN 0.090 nan 8.190 nan 0.000 0.453 342 A N 0.145 122.976 122.820 0.019 0.000 1.883 342 A HA -0.199 4.121 4.320 0.000 0.000 0.217 342 A C 2.193 179.791 177.584 0.023 0.000 1.186 342 A CA 2.059 54.117 52.037 0.036 0.000 0.624 342 A CB -0.576 18.443 19.000 0.033 0.000 0.822 342 A HN 0.487 nan 8.150 nan 0.000 0.444 343 I N -0.261 120.314 120.570 0.009 0.000 2.099 343 I HA -0.329 3.841 4.170 0.000 0.000 0.239 343 I C 3.028 179.152 176.117 0.011 0.000 1.066 343 I CA 1.319 62.627 61.300 0.012 0.000 1.324 343 I CB -0.434 37.573 38.000 0.010 0.000 1.037 343 I HN 0.365 nan 8.210 nan 0.000 0.401 344 A N 0.563 123.374 122.820 -0.015 0.000 1.908 344 A HA -0.207 4.113 4.320 0.000 0.000 0.218 344 A C 2.497 180.067 177.584 -0.024 0.000 1.181 344 A CA 2.080 54.099 52.037 -0.031 0.000 0.627 344 A CB -0.927 18.025 19.000 -0.079 0.000 0.818 344 A HN 0.481 nan 8.150 nan 0.000 0.445 345 A N -0.652 122.152 122.820 -0.028 0.000 1.930 345 A HA 0.173 4.493 4.320 0.000 0.000 0.217 345 A C 2.396 180.015 177.584 0.059 0.000 1.175 345 A CA 1.802 53.848 52.037 0.015 0.000 0.627 345 A CB -1.297 17.747 19.000 0.073 0.000 0.815 345 A HN 0.721 nan 8.150 nan 0.000 0.443 346 G N -0.584 108.254 108.800 0.062 0.000 2.422 346 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 346 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 346 G C 1.795 176.741 174.900 0.078 0.000 1.146 346 G CA 0.863 46.011 45.100 0.081 0.000 0.769 346 G HN 0.550 nan 8.290 nan 0.000 0.547 347 R N 0.092 120.634 120.500 0.070 0.000 2.062 347 R HA 0.033 4.373 4.340 0.000 0.000 0.231 347 R C 2.630 179.026 176.300 0.159 0.000 1.136 347 R CA 1.036 57.195 56.100 0.099 0.000 0.948 347 R CB -0.178 30.191 30.300 0.114 0.000 0.845 347 R HN 0.099 nan 8.270 nan 0.000 0.430 348 K N 0.859 121.331 120.400 0.121 0.000 2.103 348 K HA -0.169 4.151 4.320 0.000 0.000 0.207 348 K C 2.055 178.706 176.600 0.086 0.000 1.048 348 K CA 0.936 57.294 56.287 0.118 0.000 0.930 348 K CB -0.384 32.148 32.500 0.054 0.000 0.716 348 K HN 0.114 nan 8.250 nan 0.000 0.444 349 L N 0.882 122.128 121.223 0.038 0.000 2.093 349 L HA -0.053 4.287 4.340 0.000 0.000 0.208 349 L C 2.173 178.939 176.870 -0.172 0.000 1.085 349 L CA 1.753 56.559 54.840 -0.057 0.000 0.755 349 L CB -0.642 41.396 42.059 -0.035 0.000 0.904 349 L HN 0.114 nan 8.230 nan 0.000 0.435 350 A N -1.521 121.237 122.820 -0.103 0.000 1.898 350 A HA -0.218 4.102 4.320 0.000 0.000 0.216 350 A C 2.213 179.660 177.584 -0.228 0.000 1.181 350 A CA 1.569 53.513 52.037 -0.155 0.000 0.620 350 A CB -0.930 17.996 19.000 -0.124 0.000 0.819 350 A HN 0.647 nan 8.150 nan 0.000 0.442 351 H N -0.832 118.181 119.070 -0.095 0.000 2.387 351 H HA -0.096 4.460 4.556 0.000 0.000 0.299 351 H C 2.297 177.511 175.328 -0.189 0.000 1.090 351 H CA 1.776 57.762 56.048 -0.103 0.000 1.332 351 H CB -0.100 29.628 29.762 -0.056 0.000 1.386 351 H HN 0.563 nan 8.280 nan 0.000 0.516 352 R N 0.760 121.202 120.500 -0.096 0.000 2.066 352 R HA -0.072 4.268 4.340 0.000 0.000 0.232 352 R C 2.341 178.373 176.300 -0.447 0.000 1.131 352 R CA 0.957 56.940 56.100 -0.196 0.000 0.955 352 R CB -0.071 30.148 30.300 -0.136 0.000 0.851 352 R HN 0.206 nan 8.270 nan 0.000 0.432 353 L N -0.902 119.898 121.223 -0.705 0.000 2.095 353 L HA 0.002 4.342 4.340 0.000 0.000 0.204 353 L C 1.423 177.375 176.870 -1.529 0.000 1.080 353 L CA 0.894 54.995 54.840 -1.233 0.000 0.759 353 L CB -0.104 40.837 42.059 -1.864 0.000 0.914 353 L HN 0.177 nan 8.230 nan 0.000 0.439 354 F N -1.235 118.295 119.950 -0.701 0.000 2.704 354 F HA 0.131 4.658 4.527 0.000 0.000 0.304 354 F C 1.993 177.419 175.800 -0.623 0.000 1.094 354 F CA -0.017 57.583 58.000 -0.668 0.000 1.275 354 F CB 0.179 38.908 39.000 -0.451 0.000 1.073 354 F HN -0.027 nan 8.300 nan 0.000 0.586 355 E N -1.085 118.865 120.200 -0.417 0.000 2.562 355 E HA 0.048 4.398 4.350 0.000 0.000 0.214 355 E C -0.241 176.312 176.600 -0.078 0.000 0.979 355 E CA -0.006 56.312 56.400 -0.137 0.000 1.002 355 E CB 0.175 29.920 29.700 0.075 0.000 1.048 355 E HN 0.305 nan 8.360 nan 0.000 0.488 356 Y N -0.392 119.877 120.300 -0.052 0.000 4.177 356 Y HA -0.284 4.266 4.550 0.000 0.000 0.227 356 Y C -0.418 175.458 175.900 -0.040 0.000 1.154 356 Y CA 0.700 58.763 58.100 -0.062 0.000 1.887 356 Y CB -2.072 36.366 38.460 -0.036 0.000 1.594 356 Y HN 0.021 nan 8.280 nan 0.000 0.668 357 K N 1.914 122.318 120.400 0.007 0.000 2.183 357 K HA 0.124 4.444 4.320 0.000 0.000 0.272 357 K C 1.029 177.627 176.600 -0.003 0.000 1.113 357 K CA 0.375 56.678 56.287 0.026 0.000 0.949 357 K CB 0.405 32.925 32.500 0.035 0.000 1.365 357 K HN 0.634 nan 8.250 nan 0.000 0.420 358 E N 1.547 121.742 120.200 -0.008 0.000 2.265 358 E HA -0.210 4.140 4.350 0.000 0.000 0.196 358 E C 0.665 177.253 176.600 -0.021 0.000 0.996 358 E CA 1.422 57.780 56.400 -0.071 0.000 0.832 358 E CB 0.058 29.705 29.700 -0.088 0.000 0.756 358 E HN 0.487 nan 8.360 nan 0.000 0.491 359 D N 1.012 121.461 120.400 0.082 0.000 2.328 359 D HA -0.036 4.604 4.640 0.000 0.000 0.221 359 D C 0.143 176.579 176.300 0.227 0.000 1.072 359 D CA -0.085 54.034 54.000 0.199 0.000 0.850 359 D CB 0.127 40.997 40.800 0.117 0.000 0.922 359 D HN 0.054 nan 8.370 nan 0.000 0.516 360 S N 0.606 116.409 115.700 0.173 0.000 2.430 360 S HA 0.323 4.794 4.470 0.000 0.000 0.282 360 S C -0.223 174.499 174.600 0.203 0.000 1.186 360 S CA -0.540 57.738 58.200 0.130 0.000 1.060 360 S CB -0.187 63.059 63.200 0.077 0.000 0.966 360 S HN 0.425 nan 8.310 nan 0.000 0.501 361 K N 3.024 123.494 120.400 0.118 0.000 2.607 361 K HA 0.507 4.827 4.320 0.000 0.000 0.287 361 K C -1.699 174.893 176.600 -0.014 0.000 0.996 361 K CA -1.167 55.160 56.287 0.066 0.000 0.876 361 K CB 0.536 33.006 32.500 -0.049 0.000 1.496 361 K HN 0.383 nan 8.250 nan 0.000 0.415 362 L N 1.733 122.930 121.223 -0.044 0.000 2.305 362 L HA 0.329 4.669 4.340 0.000 0.000 0.281 362 L C -0.752 176.022 176.870 -0.160 0.000 1.085 362 L CA 0.319 55.059 54.840 -0.166 0.000 0.813 362 L CB 1.010 42.864 42.059 -0.342 0.000 1.157 362 L HN 0.724 nan 8.230 nan 0.000 0.436 363 D N 3.250 123.559 120.400 -0.151 0.000 2.325 363 D HA 0.044 4.684 4.640 0.000 0.000 0.251 363 D C 0.061 176.280 176.300 -0.134 0.000 1.196 363 D CA 0.225 54.182 54.000 -0.070 0.000 0.866 363 D CB 0.463 41.234 40.800 -0.048 0.000 1.101 363 D HN 0.496 nan 8.370 nan 0.000 0.476 364 Y N 2.065 122.336 120.300 -0.050 0.000 2.502 364 Y HA 0.123 4.673 4.550 0.000 0.000 0.295 364 Y C 0.556 176.431 175.900 -0.041 0.000 1.193 364 Y CA -0.115 57.958 58.100 -0.045 0.000 1.295 364 Y CB -0.390 38.039 38.460 -0.050 0.000 1.059 364 Y HN 0.296 nan 8.280 nan 0.000 0.514 365 N N 0.052 118.792 118.700 0.067 0.000 2.495 365 N HA 0.141 4.881 4.740 0.000 0.000 0.280 365 N C -0.343 175.171 175.510 0.007 0.000 1.168 365 N CA -0.458 52.614 53.050 0.037 0.000 0.978 365 N CB 0.283 38.788 38.487 0.031 0.000 1.191 365 N HN 0.124 nan 8.380 nan 0.000 0.497 366 N N -0.479 118.224 118.700 0.005 0.000 2.735 366 N HA -0.195 4.545 4.740 0.000 0.000 0.248 366 N C -1.187 174.310 175.510 -0.023 0.000 1.083 366 N CA 0.067 53.114 53.050 -0.005 0.000 0.703 366 N CB -1.163 37.328 38.487 0.006 0.000 1.005 366 N HN 0.451 nan 8.380 nan 0.000 0.550 367 I N 1.532 122.083 120.570 -0.032 0.000 2.396 367 I HA 0.227 4.397 4.170 0.000 0.000 0.289 367 I C -1.631 174.456 176.117 -0.051 0.000 1.056 367 I CA -1.625 59.646 61.300 -0.048 0.000 1.365 367 I CB 0.613 38.584 38.000 -0.049 0.000 1.407 367 I HN -0.071 nan 8.210 nan 0.000 0.509 368 P HA 0.321 nan 4.420 nan 0.000 0.281 368 P C -0.994 176.267 177.300 -0.065 0.000 1.249 368 P CA -0.362 62.710 63.100 -0.047 0.000 0.810 368 P CB 1.249 32.934 31.700 -0.024 0.000 1.008 369 T N 0.384 114.891 114.554 -0.078 0.000 2.912 369 T HA 0.441 4.791 4.350 0.000 0.000 0.299 369 T C -0.636 174.001 174.700 -0.106 0.000 1.052 369 T CA -0.494 61.546 62.100 -0.100 0.000 0.996 369 T CB 1.482 70.279 68.868 -0.118 0.000 1.070 369 T HN 0.112 nan 8.240 nan 0.000 0.465 370 V N 2.574 122.379 119.914 -0.181 0.000 2.540 370 V HA 0.548 4.668 4.120 0.000 0.000 0.302 370 V C -0.515 175.315 176.094 -0.440 0.000 1.035 370 V CA -0.710 61.378 62.300 -0.353 0.000 0.873 370 V CB 2.044 33.531 31.823 -0.560 0.000 0.992 370 V HN 0.760 nan 8.190 nan 0.000 0.428 371 V N 5.206 124.881 119.914 -0.400 0.000 2.398 371 V HA 0.409 4.529 4.120 0.000 0.000 0.286 371 V C -0.345 175.450 176.094 -0.498 0.000 1.026 371 V CA -0.389 61.744 62.300 -0.279 0.000 0.868 371 V CB 1.418 33.174 31.823 -0.111 0.000 0.982 371 V HN 0.736 nan 8.190 nan 0.000 0.443 372 F N 3.887 123.680 119.950 -0.261 0.000 2.640 372 F HA 0.245 4.772 4.527 0.000 0.000 0.354 372 F C 1.380 177.026 175.800 -0.255 0.000 1.213 372 F CA -0.153 57.483 58.000 -0.607 0.000 1.314 372 F CB -0.166 38.202 39.000 -1.054 0.000 1.679 372 F HN 0.585 nan 8.300 nan 0.000 0.622 373 S N -0.706 114.968 115.700 -0.043 0.000 2.647 373 S HA 0.454 4.924 4.470 0.000 0.000 0.284 373 S C -0.438 174.156 174.600 -0.011 0.000 1.134 373 S CA -0.801 57.428 58.200 0.048 0.000 1.027 373 S CB 0.887 64.103 63.200 0.027 0.000 1.180 373 S HN 0.362 nan 8.310 nan 0.000 0.521 374 H N 1.318 120.511 119.070 0.206 0.000 2.887 374 H HA 0.446 5.002 4.556 0.000 0.000 0.300 374 H C -2.723 172.649 175.328 0.073 0.000 1.038 374 H CA -1.433 54.699 56.048 0.140 0.000 1.352 374 H CB 1.063 30.848 29.762 0.038 0.000 1.473 374 H HN 0.431 nan 8.280 nan 0.000 0.503 375 P HA 0.162 nan 4.420 nan 0.000 0.276 375 P C -2.567 174.791 177.300 0.097 0.000 1.261 375 P CA -1.661 61.520 63.100 0.136 0.000 0.800 375 P CB 0.263 32.026 31.700 0.106 0.000 1.066 376 P HA 0.261 nan 4.420 nan 0.000 0.274 376 P C -0.369 176.872 177.300 -0.098 0.000 1.246 376 P CA 0.219 63.277 63.100 -0.069 0.000 0.795 376 P CB 0.567 32.161 31.700 -0.177 0.000 1.006 377 I N -0.018 120.446 120.570 -0.176 0.000 2.530 377 I HA 0.582 4.752 4.170 0.000 0.000 0.297 377 I C 0.563 176.618 176.117 -0.103 0.000 1.011 377 I CA -0.461 60.788 61.300 -0.085 0.000 1.107 377 I CB 2.172 40.142 38.000 -0.051 0.000 1.285 377 I HN 0.332 nan 8.210 nan 0.000 0.436 378 G N 2.302 111.089 108.800 -0.021 0.000 2.590 378 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 378 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 378 G C -1.241 173.684 174.900 0.041 0.000 1.347 378 G CA -0.344 44.743 45.100 -0.022 0.000 0.963 378 G HN 0.460 nan 8.290 nan 0.000 0.494 379 T N -0.178 114.393 114.554 0.028 0.000 2.916 379 T HA 0.668 5.019 4.350 0.000 0.000 0.305 379 T C -1.548 173.118 174.700 -0.056 0.000 1.119 379 T CA -0.544 61.571 62.100 0.025 0.000 1.008 379 T CB 1.912 70.846 68.868 0.111 0.000 1.129 379 T HN 1.115 nan 8.240 nan 0.000 0.480 380 V N 4.157 124.001 119.914 -0.117 0.000 2.851 380 V HA 0.819 4.939 4.120 0.000 0.000 0.307 380 V C 0.296 176.330 176.094 -0.100 0.000 1.129 380 V CA 1.068 63.316 62.300 -0.086 0.000 0.932 380 V CB 1.019 32.817 31.823 -0.040 0.000 1.024 380 V HN 1.753 nan 8.190 nan 0.000 0.426 381 G N 4.901 113.676 108.800 -0.042 0.000 2.632 381 G HA2 -0.137 3.823 3.960 0.000 0.000 0.224 381 G HA3 -0.137 3.823 3.960 0.000 0.000 0.224 381 G C -0.690 174.240 174.900 0.050 0.000 1.341 381 G CA -0.234 44.862 45.100 -0.007 0.000 0.880 381 G HN 1.254 nan 8.290 nan 0.000 0.566 382 L N 1.526 122.802 121.223 0.089 0.000 2.397 382 L HA 0.484 4.824 4.340 0.000 0.000 0.271 382 L C 1.773 178.789 176.870 0.245 0.000 1.148 382 L CA -0.094 54.824 54.840 0.130 0.000 0.825 382 L CB 0.940 43.084 42.059 0.141 0.000 1.117 382 L HN 1.031 nan 8.230 nan 0.000 0.456 383 T N -2.190 112.428 114.554 0.107 0.000 2.788 383 T HA 0.040 4.391 4.350 0.000 0.000 0.287 383 T C 0.948 175.675 174.700 0.045 0.000 1.007 383 T CA -0.494 61.581 62.100 -0.042 0.000 1.005 383 T CB 1.212 69.978 68.868 -0.170 0.000 1.012 383 T HN 0.768 nan 8.240 nan 0.000 0.530 384 E N 0.127 120.328 120.200 0.000 0.000 2.118 384 E HA -0.221 4.129 4.350 0.000 0.000 0.195 384 E C 1.328 177.950 176.600 0.037 0.000 0.992 384 E CA 1.515 57.936 56.400 0.034 0.000 0.804 384 E CB -0.121 29.584 29.700 0.008 0.000 0.741 384 E HN 0.671 nan 8.360 nan 0.000 0.458 385 D N 0.379 120.786 120.400 0.011 0.000 2.144 385 D HA -0.133 4.507 4.640 0.000 0.000 0.200 385 D C 1.725 178.055 176.300 0.049 0.000 0.978 385 D CA 0.948 54.961 54.000 0.022 0.000 0.833 385 D CB -0.085 40.712 40.800 -0.004 0.000 0.961 385 D HN 0.350 nan 8.370 nan 0.000 0.470 386 E N 0.663 120.885 120.200 0.037 0.000 2.110 386 E HA -0.102 4.248 4.350 0.000 0.000 0.193 386 E C 2.069 178.737 176.600 0.114 0.000 0.988 386 E CA 0.910 57.340 56.400 0.050 0.000 0.804 386 E CB 0.025 29.737 29.700 0.021 0.000 0.745 386 E HN 0.163 nan 8.360 nan 0.000 0.458 387 A N 1.001 123.911 122.820 0.151 0.000 1.929 387 A HA -0.125 4.195 4.320 0.000 0.000 0.216 387 A C 2.145 179.885 177.584 0.261 0.000 1.176 387 A CA 0.798 53.001 52.037 0.277 0.000 0.628 387 A CB -0.463 18.683 19.000 0.244 0.000 0.816 387 A HN 0.128 nan 8.150 nan 0.000 0.444 388 I N -0.885 119.778 120.570 0.156 0.000 2.208 388 I HA -0.287 3.883 4.170 0.000 0.000 0.245 388 I C 2.585 178.764 176.117 0.103 0.000 1.097 388 I CA 1.730 63.101 61.300 0.117 0.000 1.363 388 I CB -0.386 37.660 38.000 0.076 0.000 1.051 388 I HN 0.558 nan 8.210 nan 0.000 0.413 389 H N 1.357 120.431 119.070 0.006 0.000 2.495 389 H HA -0.149 4.408 4.556 0.000 0.000 0.287 389 H C 2.051 177.331 175.328 -0.081 0.000 1.033 389 H CA 1.545 57.576 56.048 -0.029 0.000 1.307 389 H CB 0.262 30.004 29.762 -0.034 0.000 1.401 389 H HN 0.297 nan 8.280 nan 0.000 0.555 390 K N -0.662 119.694 120.400 -0.073 0.000 2.202 390 K HA -0.049 4.272 4.320 0.000 0.000 0.201 390 K C 0.992 177.281 176.600 -0.518 0.000 1.051 390 K CA 0.709 56.783 56.287 -0.356 0.000 0.977 390 K CB 0.258 32.461 32.500 -0.496 0.000 0.792 390 K HN 0.169 nan 8.250 nan 0.000 0.469 391 Y N -0.621 119.663 120.300 -0.027 0.000 2.483 391 Y HA 0.346 4.897 4.550 0.000 0.000 0.258 391 Y C 0.475 176.353 175.900 -0.038 0.000 1.083 391 Y CA 0.133 58.216 58.100 -0.029 0.000 1.283 391 Y CB 1.489 39.941 38.460 -0.013 0.000 1.178 391 Y HN 0.152 nan 8.280 nan 0.000 0.515 392 G N 0.752 109.609 108.800 0.095 0.000 2.907 392 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 392 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 392 G C 0.336 175.272 174.900 0.060 0.000 1.115 392 G CA -0.375 44.753 45.100 0.047 0.000 0.760 392 G HN 0.051 nan 8.290 nan 0.000 0.620 393 I N 1.242 121.832 120.570 0.034 0.000 2.248 393 I HA -0.229 3.942 4.170 0.000 0.000 0.248 393 I C 2.757 178.881 176.117 0.012 0.000 1.107 393 I CA 2.523 63.836 61.300 0.023 0.000 1.373 393 I CB -0.653 37.353 38.000 0.011 0.000 1.055 393 I HN 0.923 nan 8.210 nan 0.000 0.418 394 E N 0.759 120.966 120.200 0.012 0.000 2.268 394 E HA -0.180 4.170 4.350 0.000 0.000 0.195 394 E C 0.939 177.538 176.600 -0.002 0.000 0.995 394 E CA 0.898 57.299 56.400 0.002 0.000 0.836 394 E CB -0.319 29.383 29.700 0.003 0.000 0.763 394 E HN 0.529 nan 8.360 nan 0.000 0.491 395 N N 0.924 119.633 118.700 0.015 0.000 2.235 395 N HA 0.117 4.857 4.740 0.000 0.000 0.209 395 N C -0.736 174.748 175.510 -0.043 0.000 1.122 395 N CA 0.093 53.142 53.050 -0.001 0.000 0.845 395 N CB 1.621 40.134 38.487 0.043 0.000 1.004 395 N HN -0.018 nan 8.380 nan 0.000 0.499 396 V N 1.069 120.967 119.914 -0.028 0.000 2.487 396 V HA 0.326 4.447 4.120 0.000 0.000 0.298 396 V C -0.165 175.884 176.094 -0.074 0.000 1.028 396 V CA -0.794 61.476 62.300 -0.050 0.000 0.860 396 V CB 2.333 34.162 31.823 0.010 0.000 0.991 396 V HN -0.009 nan 8.190 nan 0.000 0.427 397 K N 3.129 123.465 120.400 -0.107 0.000 2.397 397 K HA 0.771 5.091 4.320 0.000 0.000 0.253 397 K C -0.460 176.012 176.600 -0.213 0.000 0.932 397 K CA -0.278 55.901 56.287 -0.179 0.000 0.795 397 K CB 2.106 34.494 32.500 -0.187 0.000 1.159 397 K HN 0.834 nan 8.250 nan 0.000 0.424 398 T N 0.083 114.465 114.554 -0.286 0.000 2.908 398 T HA 0.547 4.897 4.350 0.000 0.000 0.290 398 T C -1.007 173.456 174.700 -0.394 0.000 1.034 398 T CA -0.604 61.376 62.100 -0.200 0.000 1.010 398 T CB 0.679 69.503 68.868 -0.074 0.000 1.068 398 T HN 0.409 nan 8.240 nan 0.000 0.481 399 Y N 0.564 120.841 120.300 -0.038 0.000 2.462 399 Y HA 0.671 5.222 4.550 0.000 0.000 0.346 399 Y C 0.465 176.358 175.900 -0.012 0.000 0.976 399 Y CA -0.559 57.523 58.100 -0.030 0.000 1.044 399 Y CB 2.652 41.079 38.460 -0.054 0.000 1.230 399 Y HN 1.149 nan 8.280 nan 0.000 0.455 400 S N 0.410 116.207 115.700 0.162 0.000 2.596 400 S HA 0.844 5.314 4.470 0.000 0.000 0.270 400 S C -1.103 173.573 174.600 0.125 0.000 1.155 400 S CA -0.768 57.503 58.200 0.119 0.000 0.827 400 S CB 2.292 65.541 63.200 0.083 0.000 1.130 400 S HN 0.656 nan 8.310 nan 0.000 0.467 401 T N -0.016 114.622 114.554 0.140 0.000 2.868 401 T HA 0.767 5.117 4.350 0.000 0.000 0.306 401 T C -1.717 173.107 174.700 0.206 0.000 1.224 401 T CA -0.316 61.895 62.100 0.185 0.000 1.012 401 T CB 1.762 70.762 68.868 0.221 0.000 1.221 401 T HN 1.176 nan 8.240 nan 0.000 0.499 402 S N 2.300 118.142 115.700 0.237 0.000 2.614 402 S HA 0.829 5.299 4.470 0.000 0.000 0.275 402 S C -1.570 173.189 174.600 0.266 0.000 1.161 402 S CA -0.694 57.597 58.200 0.153 0.000 0.969 402 S CB 0.262 63.510 63.200 0.081 0.000 1.059 402 S HN 0.734 nan 8.310 nan 0.000 0.482 403 F N 0.116 120.108 119.950 0.070 0.000 2.741 403 F HA 0.688 5.215 4.527 0.000 0.000 0.313 403 F C -0.796 175.064 175.800 0.101 0.000 1.153 403 F CA -0.938 57.109 58.000 0.079 0.000 0.931 403 F CB 0.945 39.994 39.000 0.081 0.000 1.335 403 F HN 0.265 nan 8.300 nan 0.000 0.460 404 T N 3.057 117.773 114.554 0.270 0.000 2.733 404 T HA 0.463 4.814 4.350 0.000 0.000 0.294 404 T C -2.655 172.277 174.700 0.387 0.000 0.956 404 T CA -1.093 61.136 62.100 0.215 0.000 0.987 404 T CB 0.763 69.743 68.868 0.187 0.000 0.920 404 T HN 0.332 nan 8.240 nan 0.000 0.470 405 P HA 0.063 nan 4.420 nan 0.000 0.266 405 P C 1.054 178.564 177.300 0.349 0.000 1.195 405 P CA -0.262 63.090 63.100 0.420 0.000 0.768 405 P CB 0.487 32.372 31.700 0.308 0.000 0.838 406 M N 3.313 123.087 119.600 0.290 0.000 2.255 406 M HA -0.272 4.208 4.480 0.000 0.000 0.259 406 M C 1.669 178.071 176.300 0.170 0.000 1.071 406 M CA 1.781 57.198 55.300 0.194 0.000 1.074 406 M CB -0.655 32.032 32.600 0.145 0.000 1.384 406 M HN 0.362 nan 8.290 nan 0.000 0.415 407 Y N 0.205 120.550 120.300 0.074 0.000 2.241 407 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 407 Y C 1.641 177.564 175.900 0.039 0.000 1.166 407 Y CA 1.997 60.115 58.100 0.029 0.000 1.203 407 Y CB -0.334 38.053 38.460 -0.122 0.000 0.977 407 Y HN 0.390 nan 8.280 nan 0.000 0.529 408 H N -0.611 118.545 119.070 0.144 0.000 2.529 408 H HA 0.358 4.914 4.556 0.000 0.000 0.277 408 H C 2.050 177.363 175.328 -0.026 0.000 1.004 408 H CA 0.463 56.536 56.048 0.042 0.000 1.167 408 H CB -0.080 29.788 29.762 0.176 0.000 1.445 408 H HN 0.499 nan 8.280 nan 0.000 0.554 409 A N 1.028 123.883 122.820 0.059 0.000 2.019 409 A HA -0.097 4.223 4.320 0.000 0.000 0.219 409 A C 2.056 179.604 177.584 -0.060 0.000 1.164 409 A CA 1.770 53.820 52.037 0.021 0.000 0.644 409 A CB -0.346 18.665 19.000 0.018 0.000 0.805 409 A HN 0.271 nan 8.150 nan 0.000 0.449 410 V N -2.943 116.866 119.914 -0.175 0.000 3.276 410 V HA 0.296 4.417 4.120 0.000 0.000 0.319 410 V C 0.367 176.289 176.094 -0.287 0.000 1.427 410 V CA 0.458 62.596 62.300 -0.270 0.000 1.102 410 V CB -0.790 30.776 31.823 -0.428 0.000 1.020 410 V HN 0.489 nan 8.190 nan 0.000 0.456 411 T N -2.891 111.573 114.554 -0.150 0.000 2.918 411 T HA 0.529 4.879 4.350 0.000 0.000 0.286 411 T C 0.453 175.160 174.700 0.013 0.000 1.026 411 T CA -0.495 61.579 62.100 -0.043 0.000 1.031 411 T CB 2.446 71.383 68.868 0.115 0.000 1.046 411 T HN 0.184 nan 8.240 nan 0.000 0.479 412 K N -0.139 120.276 120.400 0.025 0.000 2.186 412 K HA 0.122 4.442 4.320 0.000 0.000 0.202 412 K C 1.287 177.894 176.600 0.012 0.000 1.052 412 K CA 0.193 56.488 56.287 0.013 0.000 0.965 412 K CB 0.164 32.671 32.500 0.012 0.000 0.746 412 K HN 0.478 nan 8.250 nan 0.000 0.457 413 R N 1.774 122.303 120.500 0.049 0.000 2.490 413 R HA 0.069 4.409 4.340 0.000 0.000 0.280 413 R C -0.753 175.481 176.300 -0.109 0.000 1.077 413 R CA 0.121 56.235 56.100 0.024 0.000 1.065 413 R CB 0.518 30.893 30.300 0.126 0.000 1.003 413 R HN -0.194 nan 8.270 nan 0.000 0.470 414 K N 2.279 122.540 120.400 -0.231 0.000 2.426 414 K HA 0.360 4.680 4.320 0.000 0.000 0.251 414 K C -0.875 175.476 176.600 -0.415 0.000 0.941 414 K CA -0.735 55.248 56.287 -0.508 0.000 0.808 414 K CB 2.285 34.646 32.500 -0.232 0.000 1.265 414 K HN 0.867 nan 8.250 nan 0.000 0.432 415 T N -1.924 112.329 114.554 -0.503 0.000 2.896 415 T HA 0.546 4.896 4.350 0.000 0.000 0.297 415 T C -0.593 174.109 174.700 0.004 0.000 1.108 415 T CA -0.878 61.177 62.100 -0.074 0.000 1.004 415 T CB 2.600 71.558 68.868 0.150 0.000 1.159 415 T HN 0.429 nan 8.240 nan 0.000 0.499 416 K N -0.312 120.083 120.400 -0.008 0.000 2.238 416 K HA 0.695 5.015 4.320 0.000 0.000 0.239 416 K C -1.310 175.207 176.600 -0.138 0.000 0.987 416 K CA -0.957 55.291 56.287 -0.066 0.000 0.857 416 K CB 1.925 34.388 32.500 -0.061 0.000 1.154 416 K HN 0.817 nan 8.250 nan 0.000 0.439 417 C N 3.321 122.400 119.300 -0.368 0.000 2.369 417 C HA 0.682 5.142 4.460 0.000 0.000 0.322 417 C C -1.016 173.736 174.990 -0.397 0.000 1.258 417 C CA -0.441 58.287 59.018 -0.483 0.000 1.487 417 C CB -0.135 27.032 27.740 -0.955 0.000 2.165 417 C HN 0.504 nan 8.230 nan 0.000 0.483 418 V N 5.222 125.042 119.914 -0.156 0.000 2.604 418 V HA 0.779 4.899 4.120 0.000 0.000 0.305 418 V C -0.624 175.483 176.094 0.022 0.000 1.043 418 V CA -0.626 61.649 62.300 -0.042 0.000 0.888 418 V CB 1.590 33.409 31.823 -0.007 0.000 0.995 418 V HN 0.945 nan 8.190 nan 0.000 0.429 419 M N 3.907 123.554 119.600 0.078 0.000 2.518 419 M HA 0.670 5.150 4.480 0.000 0.000 0.300 419 M C -0.902 175.448 176.300 0.084 0.000 1.175 419 M CA -0.552 54.797 55.300 0.081 0.000 0.890 419 M CB 2.863 35.526 32.600 0.105 0.000 1.710 419 M HN 0.852 nan 8.290 nan 0.000 0.453 420 K N 2.769 123.214 120.400 0.075 0.000 2.513 420 K HA 0.646 4.966 4.320 0.000 0.000 0.251 420 K C -1.909 174.715 176.600 0.040 0.000 0.939 420 K CA -0.525 55.817 56.287 0.091 0.000 0.793 420 K CB 2.381 34.971 32.500 0.149 0.000 1.241 420 K HN 0.844 nan 8.250 nan 0.000 0.431 421 M N 5.447 125.068 119.600 0.036 0.000 2.167 421 M HA 0.364 4.844 4.480 0.000 0.000 0.333 421 M C -1.553 174.764 176.300 0.028 0.000 1.030 421 M CA -0.858 54.421 55.300 -0.037 0.000 0.963 421 M CB 1.529 34.065 32.600 -0.108 0.000 1.589 421 M HN 0.379 nan 8.290 nan 0.000 0.431 422 V N 5.221 125.129 119.914 -0.009 0.000 2.350 422 V HA 0.353 4.473 4.120 0.000 0.000 0.276 422 V C -0.340 175.730 176.094 -0.040 0.000 1.028 422 V CA -0.583 61.723 62.300 0.010 0.000 0.860 422 V CB 0.640 32.506 31.823 0.071 0.000 0.990 422 V HN 0.963 nan 8.190 nan 0.000 0.453 423 C N 4.085 123.360 119.300 -0.041 0.000 2.397 423 C HA 0.952 5.412 4.460 0.000 0.000 0.343 423 C C 0.637 175.526 174.990 -0.169 0.000 1.188 423 C CA -0.603 58.365 59.018 -0.084 0.000 1.992 423 C CB 1.081 28.820 27.740 -0.000 0.000 2.358 423 C HN 0.990 nan 8.230 nan 0.000 0.518 424 A N 2.614 125.269 122.820 -0.276 0.000 2.401 424 A HA 0.852 5.172 4.320 0.000 0.000 0.310 424 A C -0.386 177.005 177.584 -0.321 0.000 1.075 424 A CA -0.416 51.334 52.037 -0.477 0.000 0.746 424 A CB 0.498 18.780 19.000 -1.196 0.000 1.277 424 A HN 1.152 nan 8.150 nan 0.000 0.425 425 N N -0.167 118.385 118.700 -0.248 0.000 6.481 425 N HA -0.202 4.538 4.740 0.000 0.000 0.407 425 N C 0.764 176.229 175.510 -0.076 0.000 0.969 425 N CA 0.756 53.733 53.050 -0.122 0.000 1.867 425 N CB -0.108 38.319 38.487 -0.100 0.000 0.742 425 N HN 0.853 nan 8.380 nan 0.000 0.489 426 K N 1.469 121.844 120.400 -0.041 0.000 2.148 426 K HA -0.167 4.153 4.320 0.000 0.000 0.204 426 K C 1.059 177.649 176.600 -0.017 0.000 1.050 426 K CA 1.931 58.205 56.287 -0.022 0.000 0.942 426 K CB -0.068 32.425 32.500 -0.012 0.000 0.724 426 K HN 0.625 nan 8.250 nan 0.000 0.446 427 E N 0.976 121.162 120.200 -0.025 0.000 2.274 427 E HA -0.128 4.223 4.350 0.000 0.000 0.194 427 E C -0.380 176.205 176.600 -0.026 0.000 0.996 427 E CA 0.361 56.749 56.400 -0.019 0.000 0.840 427 E CB -0.335 29.353 29.700 -0.019 0.000 0.772 427 E HN 0.362 nan 8.360 nan 0.000 0.491 428 E N 1.220 121.394 120.200 -0.043 0.000 2.257 428 E HA -0.185 4.165 4.350 0.000 0.000 0.217 428 E C -0.426 176.133 176.600 -0.068 0.000 1.248 428 E CA 0.435 56.809 56.400 -0.044 0.000 0.691 428 E CB -1.361 28.343 29.700 0.007 0.000 1.185 428 E HN 0.233 nan 8.360 nan 0.000 0.377 429 K N 0.643 120.988 120.400 -0.092 0.000 2.401 429 K HA 0.170 4.490 4.320 0.000 0.000 0.278 429 K C -0.044 176.491 176.600 -0.108 0.000 1.018 429 K CA -0.213 56.025 56.287 -0.083 0.000 0.981 429 K CB 0.802 33.246 32.500 -0.093 0.000 0.933 429 K HN 0.014 nan 8.250 nan 0.000 0.477 430 V N 6.728 126.583 119.914 -0.099 0.000 2.387 430 V HA -0.004 4.116 4.120 0.000 0.000 0.260 430 V C 0.910 176.959 176.094 -0.075 0.000 1.054 430 V CA -0.074 62.138 62.300 -0.147 0.000 0.967 430 V CB 0.668 32.333 31.823 -0.263 0.000 1.036 430 V HN 0.779 nan 8.190 nan 0.000 0.481 431 V N 2.058 121.930 119.914 -0.069 0.000 3.643 431 V HA 0.666 4.786 4.120 0.000 0.000 0.280 431 V C 0.737 176.828 176.094 -0.005 0.000 1.351 431 V CA 0.619 62.917 62.300 -0.003 0.000 1.073 431 V CB 0.241 32.094 31.823 0.050 0.000 0.863 431 V HN 0.780 nan 8.190 nan 0.000 0.436 432 G N 0.190 108.948 108.800 -0.069 0.000 2.766 432 G HA2 0.706 4.666 3.960 0.000 0.000 0.297 432 G HA3 0.706 4.666 3.960 0.000 0.000 0.297 432 G C -1.610 173.074 174.900 -0.359 0.000 1.431 432 G CA -0.597 44.402 45.100 -0.168 0.000 1.042 432 G HN 0.160 nan 8.290 nan 0.000 0.542 433 I N 2.376 122.597 120.570 -0.582 0.000 2.499 433 I HA 0.439 4.609 4.170 0.000 0.000 0.288 433 I C -1.023 174.679 176.117 -0.691 0.000 1.048 433 I CA -0.902 60.109 61.300 -0.481 0.000 1.062 433 I CB 2.413 40.272 38.000 -0.235 0.000 1.238 433 I HN 0.426 nan 8.210 nan 0.000 0.426 434 H N 7.820 126.880 119.070 -0.017 0.000 2.759 434 H HA 0.706 5.262 4.556 0.000 0.000 0.354 434 H C -0.900 174.434 175.328 0.011 0.000 1.074 434 H CA -0.737 55.316 56.048 0.009 0.000 1.226 434 H CB 2.289 32.066 29.762 0.024 0.000 1.648 434 H HN 0.584 nan 8.280 nan 0.000 0.529 435 M N 0.998 120.666 119.600 0.113 0.000 2.603 435 M HA 0.492 4.972 4.480 0.000 0.000 0.275 435 M C -1.759 174.570 176.300 0.048 0.000 1.226 435 M CA -0.925 54.413 55.300 0.064 0.000 0.870 435 M CB 3.616 36.236 32.600 0.034 0.000 1.716 435 M HN 0.454 nan 8.290 nan 0.000 0.482 436 Q N 0.778 120.591 119.800 0.021 0.000 2.289 436 Q HA 0.800 5.140 4.340 0.000 0.000 0.270 436 Q C -1.302 174.690 176.000 -0.013 0.000 1.038 436 Q CA -0.209 55.597 55.803 0.004 0.000 0.812 436 Q CB 2.802 31.541 28.738 0.001 0.000 1.300 436 Q HN 1.250 nan 8.270 nan 0.000 0.427 437 G N 1.934 110.739 108.800 0.008 0.000 2.347 437 G HA2 0.151 4.111 3.960 0.000 0.000 0.303 437 G HA3 0.151 4.111 3.960 0.000 0.000 0.303 437 G C -1.575 173.365 174.900 0.067 0.000 1.481 437 G CA -1.099 44.007 45.100 0.011 0.000 0.914 437 G HN 0.613 nan 8.290 nan 0.000 0.638 438 L N 1.202 122.479 121.223 0.090 0.000 2.559 438 L HA 0.313 4.653 4.340 0.000 0.000 0.274 438 L C 1.801 178.745 176.870 0.123 0.000 1.205 438 L CA 1.840 56.749 54.840 0.116 0.000 0.907 438 L CB 0.511 42.623 42.059 0.089 0.000 1.153 438 L HN 2.007 nan 8.230 nan 0.000 0.490 439 G N 1.757 110.645 108.800 0.146 0.000 2.199 439 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 439 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 439 G C 0.849 175.820 174.900 0.119 0.000 0.982 439 G CA 0.223 45.404 45.100 0.137 0.000 0.632 439 G HN 0.717 nan 8.290 nan 0.000 0.529 440 C N 2.056 121.412 119.300 0.094 0.000 2.437 440 C HA 0.052 4.512 4.460 0.000 0.000 0.283 440 C C 2.669 177.664 174.990 0.008 0.000 1.424 440 C CA 1.260 60.315 59.018 0.061 0.000 1.782 440 C CB -0.777 26.982 27.740 0.031 0.000 1.833 440 C HN 0.772 nan 8.230 nan 0.000 0.532 441 D N 1.053 121.441 120.400 -0.020 0.000 2.144 441 D HA -0.150 4.490 4.640 0.000 0.000 0.199 441 D C 1.530 177.838 176.300 0.014 0.000 0.984 441 D CA 1.309 55.248 54.000 -0.102 0.000 0.834 441 D CB -0.528 40.212 40.800 -0.100 0.000 0.955 441 D HN 0.432 nan 8.370 nan 0.000 0.465 442 E N -0.561 119.682 120.200 0.071 0.000 2.472 442 E HA 0.115 4.465 4.350 0.000 0.000 0.196 442 E C 1.863 178.501 176.600 0.063 0.000 1.033 442 E CA -0.140 56.303 56.400 0.071 0.000 0.886 442 E CB 0.248 29.998 29.700 0.082 0.000 0.944 442 E HN 0.385 nan 8.360 nan 0.000 0.492 443 M N 0.225 119.881 119.600 0.093 0.000 2.388 443 M HA -0.019 4.461 4.480 0.000 0.000 0.265 443 M C 1.913 178.334 176.300 0.203 0.000 1.088 443 M CA 0.448 55.838 55.300 0.151 0.000 1.134 443 M CB 0.210 32.940 32.600 0.216 0.000 1.384 443 M HN 0.090 nan 8.290 nan 0.000 0.447 444 L N 0.807 122.124 121.223 0.156 0.000 2.056 444 L HA -0.203 4.138 4.340 0.000 0.000 0.207 444 L C 2.285 179.224 176.870 0.114 0.000 1.078 444 L CA 1.935 56.878 54.840 0.172 0.000 0.749 444 L CB -0.748 41.355 42.059 0.073 0.000 0.901 444 L HN 0.341 nan 8.230 nan 0.000 0.433 445 Q N -0.410 119.411 119.800 0.036 0.000 2.062 445 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 445 Q C 2.063 178.038 176.000 -0.041 0.000 0.996 445 Q CA 2.504 58.306 55.803 -0.003 0.000 0.859 445 Q CB -0.923 27.807 28.738 -0.013 0.000 0.920 445 Q HN 0.557 nan 8.270 nan 0.000 0.415 446 G N -1.567 107.154 108.800 -0.133 0.000 2.421 446 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 446 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 446 G C 0.929 175.696 174.900 -0.222 0.000 1.143 446 G CA 0.565 45.530 45.100 -0.225 0.000 0.784 446 G HN 0.381 nan 8.290 nan 0.000 0.541 447 F N 1.760 121.687 119.950 -0.038 0.000 2.293 447 F HA 0.116 4.643 4.527 0.000 0.000 0.300 447 F C 2.911 178.728 175.800 0.029 0.000 1.086 447 F CA 0.618 58.613 58.000 -0.009 0.000 1.375 447 F CB -0.293 38.750 39.000 0.071 0.000 1.045 447 F HN 0.226 nan 8.300 nan 0.000 0.516 448 A N -0.074 122.839 122.820 0.155 0.000 1.930 448 A HA -0.093 4.227 4.320 0.000 0.000 0.217 448 A C 2.355 179.969 177.584 0.050 0.000 1.175 448 A CA 1.690 53.778 52.037 0.086 0.000 0.627 448 A CB -1.126 17.898 19.000 0.041 0.000 0.815 448 A HN 0.178 nan 8.150 nan 0.000 0.443 449 V N -0.137 119.786 119.914 0.015 0.000 2.295 449 V HA -0.242 3.878 4.120 0.000 0.000 0.246 449 V C 3.058 179.159 176.094 0.012 0.000 1.049 449 V CA 1.919 64.213 62.300 -0.009 0.000 1.024 449 V CB -1.270 30.525 31.823 -0.047 0.000 0.648 449 V HN 0.602 nan 8.190 nan 0.000 0.447 450 A N -0.248 122.586 122.820 0.023 0.000 1.902 450 A HA -0.161 4.159 4.320 0.000 0.000 0.217 450 A C 2.396 180.064 177.584 0.141 0.000 1.181 450 A CA 2.124 54.197 52.037 0.060 0.000 0.623 450 A CB -0.688 18.322 19.000 0.016 0.000 0.818 450 A HN 0.334 nan 8.150 nan 0.000 0.443 451 V N 0.120 120.135 119.914 0.168 0.000 2.358 451 V HA -0.223 3.897 4.120 0.000 0.000 0.246 451 V C 2.558 178.698 176.094 0.077 0.000 1.047 451 V CA 2.379 64.762 62.300 0.139 0.000 1.035 451 V CB -0.598 31.294 31.823 0.115 0.000 0.658 451 V HN 0.613 nan 8.190 nan 0.000 0.452 452 K N 0.259 120.690 120.400 0.053 0.000 2.103 452 K HA -0.121 4.199 4.320 0.000 0.000 0.207 452 K C 1.901 178.518 176.600 0.028 0.000 1.048 452 K CA 1.820 58.124 56.287 0.028 0.000 0.930 452 K CB -0.384 32.121 32.500 0.010 0.000 0.716 452 K HN 0.410 nan 8.250 nan 0.000 0.444 453 M N -1.046 118.574 119.600 0.033 0.000 2.619 453 M HA 0.102 4.583 4.480 0.000 0.000 0.251 453 M C 0.563 176.887 176.300 0.040 0.000 1.106 453 M CA 0.874 56.190 55.300 0.028 0.000 1.086 453 M CB 0.300 32.913 32.600 0.021 0.000 1.465 453 M HN 0.403 nan 8.290 nan 0.000 0.506 454 G N 1.375 110.208 108.800 0.054 0.000 2.248 454 G HA2 -0.121 3.839 3.960 0.000 0.000 0.252 454 G HA3 -0.121 3.839 3.960 0.000 0.000 0.252 454 G C 0.006 174.948 174.900 0.070 0.000 1.085 454 G CA -0.058 45.075 45.100 0.054 0.000 0.845 454 G HN 0.678 nan 8.290 nan 0.000 0.494 455 A N -0.072 122.818 122.820 0.116 0.000 2.425 455 A HA 0.837 5.157 4.320 0.000 0.000 0.242 455 A C 1.084 178.741 177.584 0.122 0.000 1.077 455 A CA 1.112 53.247 52.037 0.164 0.000 0.781 455 A CB 0.424 19.630 19.000 0.342 0.000 1.020 455 A HN 1.955 nan 8.150 nan 0.000 0.494 456 T N -1.335 113.283 114.554 0.107 0.000 2.922 456 T HA 0.448 4.798 4.350 0.000 0.000 0.281 456 T C 0.894 175.611 174.700 0.028 0.000 1.005 456 T CA -0.106 62.012 62.100 0.030 0.000 0.982 456 T CB 1.106 69.986 68.868 0.020 0.000 1.158 456 T HN 0.585 nan 8.240 nan 0.000 0.566 457 K N 0.294 120.651 120.400 -0.072 0.000 2.148 457 K HA 0.113 4.433 4.320 0.000 0.000 0.204 457 K C 2.276 178.876 176.600 -0.001 0.000 1.050 457 K CA 1.545 57.748 56.287 -0.140 0.000 0.942 457 K CB -0.991 31.379 32.500 -0.216 0.000 0.724 457 K HN 0.677 nan 8.250 nan 0.000 0.446 458 A N 1.031 123.864 122.820 0.021 0.000 1.972 458 A HA -0.171 4.149 4.320 0.000 0.000 0.219 458 A C 1.662 179.296 177.584 0.084 0.000 1.169 458 A CA 1.875 53.934 52.037 0.037 0.000 0.635 458 A CB -0.561 18.452 19.000 0.022 0.000 0.810 458 A HN 0.428 nan 8.150 nan 0.000 0.446 459 D N -0.811 119.669 120.400 0.134 0.000 2.117 459 D HA -0.121 4.520 4.640 0.000 0.000 0.197 459 D C 1.601 178.007 176.300 0.176 0.000 0.987 459 D CA 1.134 55.219 54.000 0.143 0.000 0.829 459 D CB -0.331 40.567 40.800 0.164 0.000 0.961 459 D HN 0.433 nan 8.370 nan 0.000 0.460 460 F N 1.878 121.830 119.950 0.003 0.000 2.075 460 F HA -0.125 4.402 4.527 0.000 0.000 0.297 460 F C 2.225 178.023 175.800 -0.003 0.000 1.113 460 F CA 0.928 58.941 58.000 0.021 0.000 1.218 460 F CB -0.654 38.343 39.000 -0.005 0.000 0.984 460 F HN -0.136 nan 8.300 nan 0.000 0.472 461 D N -0.374 120.134 120.400 0.181 0.000 2.221 461 D HA -0.151 4.489 4.640 0.000 0.000 0.204 461 D C 1.483 177.808 176.300 0.042 0.000 0.982 461 D CA 0.962 55.002 54.000 0.067 0.000 0.857 461 D CB -0.500 40.303 40.800 0.005 0.000 0.934 461 D HN 0.237 nan 8.370 nan 0.000 0.475 462 N N -0.014 118.713 118.700 0.044 0.000 2.383 462 N HA -0.010 4.731 4.740 0.000 0.000 0.192 462 N C -0.333 175.180 175.510 0.006 0.000 1.141 462 N CA 0.296 53.358 53.050 0.019 0.000 0.851 462 N CB 0.455 38.953 38.487 0.017 0.000 0.976 462 N HN 0.036 nan 8.380 nan 0.000 0.465 463 T N 0.790 115.346 114.554 0.005 0.000 2.744 463 T HA 0.279 4.629 4.350 0.000 0.000 0.291 463 T C 0.501 175.197 174.700 -0.006 0.000 0.957 463 T CA -0.448 61.640 62.100 -0.020 0.000 1.002 463 T CB 2.173 71.004 68.868 -0.061 0.000 0.919 463 T HN -0.255 nan 8.240 nan 0.000 0.468 464 V N 3.432 123.339 119.914 -0.011 0.000 2.673 464 V HA 0.320 4.440 4.120 0.000 0.000 0.303 464 V C 0.995 177.092 176.094 0.005 0.000 1.046 464 V CA -0.476 61.822 62.300 -0.004 0.000 1.126 464 V CB 0.285 32.104 31.823 -0.007 0.000 0.934 464 V HN 1.091 nan 8.190 nan 0.000 0.487 465 A N 6.317 129.147 122.820 0.016 0.000 2.366 465 A HA 0.596 4.916 4.320 0.000 0.000 0.249 465 A C -0.203 177.411 177.584 0.049 0.000 1.084 465 A CA -0.307 51.753 52.037 0.038 0.000 0.794 465 A CB 0.093 19.114 19.000 0.035 0.000 1.034 465 A HN 0.755 nan 8.150 nan 0.000 0.491 466 I N 1.419 122.030 120.570 0.069 0.000 2.328 466 I HA 0.262 4.432 4.170 0.000 0.000 0.287 466 I C -0.318 175.875 176.117 0.126 0.000 1.012 466 I CA -0.133 61.212 61.300 0.074 0.000 1.195 466 I CB 1.025 39.051 38.000 0.043 0.000 1.350 466 I HN 0.779 nan 8.210 nan 0.000 0.464 467 H N 7.668 126.744 119.070 0.011 0.000 2.495 467 H HA 0.624 5.180 4.556 0.000 0.000 0.348 467 H C -2.515 172.822 175.328 0.015 0.000 1.113 467 H CA -1.828 54.227 56.048 0.011 0.000 1.195 467 H CB 1.686 31.450 29.762 0.003 0.000 1.521 467 H HN 0.305 nan 8.280 nan 0.000 0.509 468 P HA 0.321 nan 4.420 nan 0.000 0.301 468 P C -1.227 175.992 177.300 -0.134 0.000 1.338 468 P CA -0.638 62.110 63.100 -0.586 0.000 0.834 468 P CB 1.544 32.862 31.700 -0.636 0.000 0.967 469 T N -2.114 112.442 114.554 0.003 0.000 2.812 469 T HA 0.392 4.742 4.350 0.000 0.000 0.294 469 T C 0.752 175.522 174.700 0.117 0.000 1.159 469 T CA -0.482 61.658 62.100 0.066 0.000 1.008 469 T CB 1.121 70.035 68.868 0.077 0.000 1.289 469 T HN -0.031 nan 8.240 nan 0.000 0.514 470 S N 0.543 116.351 115.700 0.181 0.000 2.406 470 S HA -0.026 4.444 4.470 0.000 0.000 0.224 470 S C 2.354 177.101 174.600 0.246 0.000 1.030 470 S CA 1.185 59.558 58.200 0.290 0.000 0.958 470 S CB -0.571 62.855 63.200 0.376 0.000 0.811 470 S HN 0.941 nan 8.310 nan 0.000 0.489 471 S N 2.794 118.625 115.700 0.218 0.000 2.402 471 S HA -0.243 4.227 4.470 0.000 0.000 0.233 471 S C 1.731 176.475 174.600 0.239 0.000 1.030 471 S CA 1.449 59.809 58.200 0.266 0.000 1.003 471 S CB -0.738 62.628 63.200 0.276 0.000 0.813 471 S HN 0.809 nan 8.310 nan 0.000 0.477 472 E N 1.140 121.437 120.200 0.160 0.000 2.265 472 E HA -0.172 4.178 4.350 0.000 0.000 0.196 472 E C 1.565 178.209 176.600 0.073 0.000 0.996 472 E CA 1.058 57.530 56.400 0.120 0.000 0.832 472 E CB -0.304 29.457 29.700 0.102 0.000 0.756 472 E HN 0.451 nan 8.360 nan 0.000 0.491 473 E N 1.078 121.303 120.200 0.042 0.000 2.153 473 E HA -0.092 4.259 4.350 0.000 0.000 0.194 473 E C 2.122 178.740 176.600 0.031 0.000 0.988 473 E CA 0.622 57.015 56.400 -0.011 0.000 0.811 473 E CB -0.131 29.548 29.700 -0.033 0.000 0.746 473 E HN 0.447 nan 8.360 nan 0.000 0.466 474 L N 0.748 121.998 121.223 0.045 0.000 2.376 474 L HA -0.067 4.273 4.340 0.000 0.000 0.219 474 L C 2.070 179.010 176.870 0.117 0.000 1.133 474 L CA 0.622 55.454 54.840 -0.013 0.000 0.816 474 L CB 0.010 41.880 42.059 -0.315 0.000 0.933 474 L HN 0.043 nan 8.230 nan 0.000 0.449 475 V N -4.880 115.122 119.914 0.145 0.000 3.621 475 V HA 0.101 4.221 4.120 0.000 0.000 0.285 475 V C 1.256 177.390 176.094 0.067 0.000 1.346 475 V CA 0.721 63.122 62.300 0.167 0.000 1.104 475 V CB -0.204 31.710 31.823 0.153 0.000 0.913 475 V HN 0.422 nan 8.190 nan 0.000 0.432 476 T N -1.681 112.885 114.554 0.020 0.000 3.380 476 T HA 0.492 4.842 4.350 0.000 0.000 0.289 476 T C 0.021 174.696 174.700 -0.042 0.000 1.012 476 T CA -0.285 61.804 62.100 -0.018 0.000 0.944 476 T CB -0.381 68.472 68.868 -0.024 0.000 1.172 476 T HN 0.314 nan 8.240 nan 0.000 0.502 477 L N 1.653 122.831 121.223 -0.074 0.000 2.397 477 L HA 0.595 4.935 4.340 0.000 0.000 0.271 477 L C 0.752 177.538 176.870 -0.141 0.000 1.148 477 L CA -0.475 54.312 54.840 -0.088 0.000 0.825 477 L CB 0.730 42.709 42.059 -0.133 0.000 1.117 477 L HN 0.201 nan 8.230 nan 0.000 0.456 478 R N 0.000 120.496 120.500 -0.006 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.133 56.100 0.055 0.000 0.921 478 R CB 0.000 30.317 30.300 0.028 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535