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 2grt_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLESAW RAAELGARAA VVESHKLGGT cVNVGcVPKK 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 0.000 176.040 176.094 -0.089 0.000 1.182 18 V CA 0.000 62.244 62.300 -0.094 0.000 1.235 18 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 19 A N 2.920 125.672 122.820 -0.114 0.000 2.290 19 A HA 0.867 5.187 4.320 0.000 0.000 0.310 19 A C 0.198 177.761 177.584 -0.036 0.000 1.202 19 A CA -0.306 51.672 52.037 -0.099 0.000 0.837 19 A CB 1.166 20.098 19.000 -0.112 0.000 1.139 19 A HN 0.787 nan 8.150 nan 0.000 0.509 20 S N 0.955 116.579 115.700 -0.126 0.000 2.525 20 S HA 0.655 5.125 4.470 0.000 0.000 0.278 20 S C -0.988 173.473 174.600 -0.233 0.000 1.234 20 S CA 0.028 58.192 58.200 -0.059 0.000 1.058 20 S CB 0.285 63.479 63.200 -0.010 0.000 0.983 20 S HN 0.550 nan 8.310 nan 0.000 0.495 21 Y N 0.127 120.502 120.300 0.126 0.000 2.698 21 Y HA 0.368 4.918 4.550 0.000 0.000 0.332 21 Y C 1.139 177.145 175.900 0.177 0.000 1.119 21 Y CA -0.927 57.251 58.100 0.130 0.000 1.109 21 Y CB 1.049 39.581 38.460 0.120 0.000 1.308 21 Y HN 0.520 nan 8.280 nan 0.000 0.499 22 D N -0.608 120.022 120.400 0.384 0.000 2.301 22 D HA -0.037 4.603 4.640 0.000 0.000 0.206 22 D C -0.917 175.747 176.300 0.606 0.000 0.979 22 D CA 1.384 55.631 54.000 0.411 0.000 0.874 22 D CB 0.607 41.582 40.800 0.292 0.000 0.968 22 D HN 0.229 nan 8.370 nan 0.000 0.510 23 Y N 0.335 120.808 120.300 0.289 0.000 2.479 23 Y HA 0.423 4.973 4.550 0.000 0.000 0.338 23 Y C -1.752 174.208 175.900 0.100 0.000 1.055 23 Y CA -1.379 56.878 58.100 0.261 0.000 1.023 23 Y CB 1.414 39.955 38.460 0.136 0.000 1.287 23 Y HN -0.294 nan 8.280 nan 0.000 0.447 24 L N 7.049 128.240 121.223 -0.053 0.000 2.427 24 L HA 0.566 4.906 4.340 0.000 0.000 0.264 24 L C -1.511 175.137 176.870 -0.369 0.000 0.989 24 L CA -0.765 53.939 54.840 -0.227 0.000 0.865 24 L CB 1.361 43.363 42.059 -0.095 0.000 1.209 24 L HN 0.414 nan 8.230 nan 0.000 0.430 25 V N 6.032 125.660 119.914 -0.476 0.000 2.364 25 V HA 0.542 4.662 4.120 0.000 0.000 0.272 25 V C 0.050 175.959 176.094 -0.308 0.000 1.036 25 V CA -0.320 61.719 62.300 -0.434 0.000 0.880 25 V CB 1.049 32.584 31.823 -0.481 0.000 0.991 25 V HN 0.589 nan 8.190 nan 0.000 0.460 26 I N 7.471 127.898 120.570 -0.239 0.000 2.294 26 I HA 0.661 4.831 4.170 0.000 0.000 0.295 26 I C 0.854 176.868 176.117 -0.171 0.000 1.098 26 I CA 0.444 61.606 61.300 -0.229 0.000 1.277 26 I CB 0.373 38.236 38.000 -0.227 0.000 1.434 26 I HN 1.040 nan 8.210 nan 0.000 0.498 27 G N 3.634 112.325 108.800 -0.182 0.000 3.160 27 G HA2 0.028 3.988 3.960 0.000 0.000 0.573 27 G HA3 0.028 3.988 3.960 0.000 0.000 0.573 27 G C 0.000 174.807 174.900 -0.155 0.000 1.286 27 G CA -0.637 44.383 45.100 -0.134 0.000 1.151 27 G HN 0.863 nan 8.290 nan 0.000 0.555 28 G N 0.667 109.376 108.800 -0.152 0.000 3.574 28 G HA2 0.602 4.562 3.960 0.000 0.000 0.262 28 G HA3 0.602 4.562 3.960 0.000 0.000 0.262 28 G C 0.909 175.705 174.900 -0.174 0.000 1.231 28 G CA 0.922 45.911 45.100 -0.185 0.000 1.608 28 G HN 1.129 nan 8.290 nan 0.000 0.628 29 G N -0.031 108.684 108.800 -0.143 0.000 2.641 29 G HA2 0.379 4.339 3.960 0.000 0.000 0.239 29 G HA3 0.379 4.339 3.960 0.000 0.000 0.239 29 G C 1.212 176.033 174.900 -0.131 0.000 1.402 29 G CA 0.336 45.363 45.100 -0.122 0.000 1.046 29 G HN 0.196 nan 8.290 nan 0.000 0.565 30 S N -0.293 115.358 115.700 -0.082 0.000 2.348 30 S HA -0.095 4.375 4.470 0.000 0.000 0.221 30 S C 2.443 177.039 174.600 -0.006 0.000 1.033 30 S CA 1.552 59.727 58.200 -0.042 0.000 1.010 30 S CB -0.647 62.547 63.200 -0.009 0.000 0.891 30 S HN 0.762 nan 8.310 nan 0.000 0.442 31 G N 0.987 109.788 108.800 0.002 0.000 2.421 31 G HA2 0.105 4.066 3.960 0.000 0.000 0.217 31 G HA3 0.105 4.066 3.960 0.000 0.000 0.217 31 G C 1.394 176.292 174.900 -0.003 0.000 1.143 31 G CA 0.758 45.873 45.100 0.025 0.000 0.784 31 G HN 0.548 nan 8.290 nan 0.000 0.541 32 G N 1.321 110.088 108.800 -0.054 0.000 2.480 32 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 32 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 32 G C 1.767 176.560 174.900 -0.178 0.000 1.200 32 G CA 0.891 45.924 45.100 -0.113 0.000 0.782 32 G HN 0.369 nan 8.290 nan 0.000 0.554 33 L N 0.193 121.259 121.223 -0.263 0.000 1.970 33 L HA -0.120 4.221 4.340 0.000 0.000 0.212 33 L C 2.786 179.466 176.870 -0.316 0.000 1.071 33 L CA 1.954 56.480 54.840 -0.524 0.000 0.751 33 L CB -0.809 40.808 42.059 -0.736 0.000 0.889 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 E N 0.284 120.508 120.200 0.041 0.000 2.086 34 E HA -0.267 4.084 4.350 0.000 0.000 0.200 34 E C 2.329 179.029 176.600 0.166 0.000 1.012 34 E CA 2.016 58.569 56.400 0.255 0.000 0.812 34 E CB -0.206 29.616 29.700 0.203 0.000 0.743 34 E HN 0.241 nan 8.360 nan 0.000 0.453 35 S N -1.243 114.519 115.700 0.103 0.000 2.382 35 S HA -0.107 4.363 4.470 0.000 0.000 0.228 35 S C 1.883 176.601 174.600 0.197 0.000 1.027 35 S CA 1.168 59.469 58.200 0.168 0.000 0.991 35 S CB -0.461 62.878 63.200 0.232 0.000 0.823 35 S HN 0.480 nan 8.310 nan 0.000 0.469 36 A N 1.185 124.029 122.820 0.040 0.000 1.855 36 A HA -0.071 4.249 4.320 0.000 0.000 0.215 36 A C 2.000 179.571 177.584 -0.023 0.000 1.191 36 A CA 1.314 53.330 52.037 -0.036 0.000 0.613 36 A CB -1.039 17.790 19.000 -0.285 0.000 0.829 36 A HN 0.734 nan 8.150 nan 0.000 0.442 37 W N 0.061 121.367 121.300 0.009 0.000 2.335 37 W HA -0.098 4.562 4.660 0.000 0.000 0.311 37 W C 2.535 179.023 176.519 -0.052 0.000 1.213 37 W CA 1.399 58.735 57.345 -0.015 0.000 1.274 37 W CB -0.750 28.712 29.460 0.003 0.000 1.148 37 W HN 0.273 nan 8.180 nan 0.000 0.498 38 R N 0.214 120.815 120.500 0.169 0.000 2.091 38 R HA -0.132 4.208 4.340 0.000 0.000 0.238 38 R C 2.221 178.434 176.300 -0.145 0.000 1.136 38 R CA 1.697 57.787 56.100 -0.016 0.000 0.959 38 R CB -1.399 28.855 30.300 -0.077 0.000 0.856 38 R HN 0.151 nan 8.270 nan 0.000 0.437 39 A N 0.848 123.563 122.820 -0.176 0.000 1.877 39 A HA -0.105 4.215 4.320 0.000 0.000 0.216 39 A C 2.381 179.730 177.584 -0.391 0.000 1.186 39 A CA 1.994 53.745 52.037 -0.478 0.000 0.620 39 A CB -0.681 17.924 19.000 -0.660 0.000 0.822 39 A HN 0.357 nan 8.150 nan 0.000 0.443 40 A N -0.076 122.645 122.820 -0.165 0.000 1.940 40 A HA -0.195 4.126 4.320 0.000 0.000 0.219 40 A C 1.866 179.430 177.584 -0.033 0.000 1.176 40 A CA 1.651 53.649 52.037 -0.065 0.000 0.631 40 A CB -0.595 18.441 19.000 0.060 0.000 0.814 40 A HN 0.665 nan 8.150 nan 0.000 0.446 41 E N -0.191 119.998 120.200 -0.018 0.000 2.153 41 E HA -0.123 4.227 4.350 0.000 0.000 0.194 41 E C 1.132 177.716 176.600 -0.026 0.000 0.988 41 E CA 0.916 57.315 56.400 -0.002 0.000 0.811 41 E CB -0.275 29.428 29.700 0.005 0.000 0.746 41 E HN 0.644 nan 8.360 nan 0.000 0.466 42 L N -0.120 121.051 121.223 -0.087 0.000 2.627 42 L HA 0.191 4.531 4.340 0.000 0.000 0.232 42 L C 1.244 178.074 176.870 -0.066 0.000 1.150 42 L CA 0.211 55.011 54.840 -0.067 0.000 0.917 42 L CB -0.037 41.972 42.059 -0.083 0.000 1.104 42 L HN 0.247 nan 8.230 nan 0.000 0.445 43 G N 0.113 108.869 108.800 -0.073 0.000 2.159 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 43 G C 0.412 175.256 174.900 -0.094 0.000 0.977 43 G CA 0.085 45.155 45.100 -0.050 0.000 0.652 43 G HN 0.525 nan 8.290 nan 0.000 0.531 44 A N -0.163 122.506 122.820 -0.252 0.000 2.371 44 A HA 0.722 5.042 4.320 0.000 0.000 0.257 44 A C 0.800 178.290 177.584 -0.156 0.000 1.089 44 A CA -0.229 51.603 52.037 -0.341 0.000 0.794 44 A CB 0.496 18.847 19.000 -1.082 0.000 1.029 44 A HN 0.388 nan 8.150 nan 0.000 0.488 45 R N 1.265 121.751 120.500 -0.023 0.000 2.235 45 R HA 0.531 4.871 4.340 0.000 0.000 0.338 45 R C -0.265 176.143 176.300 0.181 0.000 1.087 45 R CA 0.314 56.476 56.100 0.104 0.000 0.948 45 R CB -0.324 30.064 30.300 0.147 0.000 1.099 45 R HN 0.840 nan 8.270 nan 0.000 0.483 46 A N 2.174 125.056 122.820 0.104 0.000 2.313 46 A HA 0.924 5.244 4.320 0.000 0.000 0.323 46 A C -1.180 176.339 177.584 -0.108 0.000 1.133 46 A CA -0.267 51.794 52.037 0.040 0.000 0.847 46 A CB 1.682 20.699 19.000 0.028 0.000 1.308 46 A HN 0.710 nan 8.150 nan 0.000 0.475 47 A N -0.505 122.122 122.820 -0.321 0.000 2.589 47 A HA 0.636 4.956 4.320 0.000 0.000 0.296 47 A C -1.535 175.800 177.584 -0.415 0.000 1.062 47 A CA -0.340 51.420 52.037 -0.462 0.000 0.686 47 A CB 1.190 19.621 19.000 -0.948 0.000 1.282 47 A HN 1.334 nan 8.150 nan 0.000 0.404 48 V N 1.645 121.345 119.914 -0.357 0.000 2.495 48 V HA 0.539 4.659 4.120 0.000 0.000 0.298 48 V C -0.386 175.513 176.094 -0.325 0.000 1.031 48 V CA -0.546 61.554 62.300 -0.333 0.000 0.871 48 V CB 1.807 33.449 31.823 -0.302 0.000 0.988 48 V HN 0.754 nan 8.190 nan 0.000 0.432 49 V N 3.660 123.379 119.914 -0.325 0.000 2.394 49 V HA 0.651 4.771 4.120 0.000 0.000 0.282 49 V C -0.340 175.611 176.094 -0.237 0.000 1.031 49 V CA -0.493 61.623 62.300 -0.307 0.000 0.881 49 V CB 1.478 33.093 31.823 -0.346 0.000 0.982 49 V HN 0.921 nan 8.190 nan 0.000 0.451 50 E N 2.862 122.943 120.200 -0.198 0.000 2.263 50 E HA 0.423 4.773 4.350 0.000 0.000 0.268 50 E C 0.432 176.936 176.600 -0.160 0.000 0.884 50 E CA -0.134 56.173 56.400 -0.155 0.000 0.766 50 E CB 2.179 31.803 29.700 -0.126 0.000 1.196 50 E HN 0.578 nan 8.360 nan 0.000 0.416 51 S N 3.436 119.014 115.700 -0.203 0.000 2.524 51 S HA 0.162 4.632 4.470 0.000 0.000 0.216 51 S C 0.717 175.016 174.600 -0.503 0.000 0.987 51 S CA 0.272 58.270 58.200 -0.337 0.000 0.909 51 S CB -0.147 62.825 63.200 -0.380 0.000 0.781 51 S HN 0.566 nan 8.310 nan 0.000 0.521 52 H N 1.096 120.156 119.070 -0.017 0.000 4.071 52 H HA 0.518 5.074 4.556 0.000 0.000 0.384 52 H C -0.469 174.845 175.328 -0.023 0.000 1.441 52 H CA -0.810 55.231 56.048 -0.012 0.000 1.200 52 H CB -0.108 29.651 29.762 -0.006 0.000 0.860 52 H HN 0.098 nan 8.280 nan 0.000 0.765 53 K N 1.210 121.698 120.400 0.147 0.000 2.185 53 K HA 0.321 4.642 4.320 0.000 0.000 0.271 53 K C -0.195 176.414 176.600 0.015 0.000 1.013 53 K CA -0.342 55.977 56.287 0.053 0.000 0.943 53 K CB 0.964 33.484 32.500 0.034 0.000 0.998 53 K HN 0.120 nan 8.250 nan 0.000 0.468 54 L N 0.405 121.622 121.223 -0.009 0.000 2.466 54 L HA 0.184 4.524 4.340 0.000 0.000 0.257 54 L C 1.415 178.212 176.870 -0.121 0.000 1.189 54 L CA 0.939 55.745 54.840 -0.057 0.000 0.813 54 L CB 0.660 42.701 42.059 -0.030 0.000 1.118 54 L HN 1.019 nan 8.230 nan 0.000 0.471 55 G N 0.147 108.800 108.800 -0.246 0.000 2.176 55 G HA2 -0.038 3.922 3.960 0.000 0.000 0.232 55 G HA3 -0.038 3.922 3.960 0.000 0.000 0.232 55 G C 0.705 175.459 174.900 -0.243 0.000 0.986 55 G CA 0.020 44.869 45.100 -0.419 0.000 0.643 55 G HN 1.408 nan 8.290 nan 0.000 0.522 56 G N -0.765 107.948 108.800 -0.144 0.000 2.574 56 G HA2 -0.170 3.790 3.960 0.000 0.000 0.282 56 G HA3 -0.170 3.790 3.960 0.000 0.000 0.282 56 G C 1.117 175.980 174.900 -0.061 0.000 1.257 56 G CA 1.560 46.612 45.100 -0.079 0.000 0.956 56 G HN 1.298 nan 8.290 nan 0.000 0.560 57 T N -0.296 114.239 114.554 -0.032 0.000 2.701 57 T HA -0.172 4.178 4.350 0.000 0.000 0.263 57 T C 2.477 177.159 174.700 -0.029 0.000 1.040 57 T CA 2.606 64.700 62.100 -0.010 0.000 1.147 57 T CB -0.762 68.124 68.868 0.031 0.000 0.865 57 T HN 1.021 nan 8.240 nan 0.000 0.426 58 c N 1.357 119.940 118.600 -0.028 0.000 2.349 58 c HA -0.138 4.432 4.570 0.000 0.000 0.274 58 c C 2.735 176.778 174.090 -0.078 0.000 1.178 58 c CA 1.246 57.556 56.329 -0.031 0.000 1.769 58 c CB -1.256 41.238 42.510 -0.027 0.000 2.047 58 c HN 0.402 nan 8.230 nan 0.000 0.448 59 V N 1.801 121.650 119.914 -0.108 0.000 2.427 59 V HA -0.148 3.972 4.120 0.000 0.000 0.248 59 V C 2.280 178.288 176.094 -0.144 0.000 1.051 59 V CA 2.396 64.621 62.300 -0.125 0.000 1.048 59 V CB -0.698 31.038 31.823 -0.145 0.000 0.666 59 V HN 0.613 nan 8.190 nan 0.000 0.456 60 N N 0.258 118.879 118.700 -0.132 0.000 2.402 60 N HA 0.013 4.754 4.740 0.000 0.000 0.174 60 N C 0.949 176.330 175.510 -0.215 0.000 1.027 60 N CA 1.557 54.526 53.050 -0.135 0.000 0.891 60 N CB 1.061 39.503 38.487 -0.075 0.000 1.016 60 N HN 0.557 nan 8.380 nan 0.000 0.439 61 V N -3.251 116.532 119.914 -0.217 0.000 3.028 61 V HA 0.707 4.827 4.120 0.000 0.000 0.418 61 V C 0.199 176.220 176.094 -0.121 0.000 1.433 61 V CA -0.327 61.805 62.300 -0.280 0.000 1.543 61 V CB 0.570 32.481 31.823 0.146 0.000 1.329 61 V HN 0.152 nan 8.190 nan 0.000 0.646 62 G N -0.257 108.415 108.800 -0.213 0.000 3.400 62 G HA2 0.244 4.204 3.960 0.000 0.000 0.167 62 G HA3 0.244 4.204 3.960 0.000 0.000 0.167 62 G C 0.849 175.751 174.900 0.002 0.000 1.196 62 G CA 0.671 45.777 45.100 0.010 0.000 1.174 62 G HN 0.314 nan 8.290 nan 0.000 0.681 63 c N 0.306 118.926 118.600 0.033 0.000 2.336 63 c HA -0.096 4.474 4.570 0.000 0.000 0.275 63 c C 2.860 176.940 174.090 -0.016 0.000 1.175 63 c CA 1.231 57.577 56.329 0.028 0.000 1.771 63 c CB -1.593 40.934 42.510 0.029 0.000 2.030 63 c HN 0.311 nan 8.230 nan 0.000 0.442 64 V N 3.259 123.152 119.914 -0.036 0.000 2.214 64 V HA -0.181 3.939 4.120 0.000 0.000 0.245 64 V C 0.358 176.437 176.094 -0.026 0.000 1.047 64 V CA 2.880 65.169 62.300 -0.018 0.000 0.998 64 V CB -2.229 29.561 31.823 -0.055 0.000 0.633 64 V HN 0.422 nan 8.190 nan 0.000 0.446 65 P HA -0.220 nan 4.420 nan 0.000 0.215 65 P C 1.646 178.973 177.300 0.044 0.000 1.153 65 P CA 1.673 64.667 63.100 -0.176 0.000 0.853 65 P CB -0.142 31.160 31.700 -0.663 0.000 0.788 66 K N 1.239 121.686 120.400 0.078 0.000 1.978 66 K HA -0.204 4.116 4.320 0.000 0.000 0.214 66 K C 2.157 178.867 176.600 0.184 0.000 1.049 66 K CA 2.032 58.514 56.287 0.325 0.000 0.939 66 K CB -0.823 31.851 32.500 0.291 0.000 0.721 66 K HN -0.156 nan 8.250 nan 0.000 0.441 67 K N 0.777 121.195 120.400 0.029 0.000 2.160 67 K HA -0.087 4.233 4.320 0.000 0.000 0.206 67 K C 1.985 178.625 176.600 0.067 0.000 1.047 67 K CA 1.316 57.562 56.287 -0.068 0.000 0.930 67 K CB -0.357 32.016 32.500 -0.213 0.000 0.720 67 K HN 0.087 nan 8.250 nan 0.000 0.450 68 V N 0.445 120.408 119.914 0.082 0.000 2.358 68 V HA -0.244 3.876 4.120 0.000 0.000 0.246 68 V C 2.240 178.372 176.094 0.063 0.000 1.047 68 V CA 1.671 64.009 62.300 0.064 0.000 1.035 68 V CB -0.438 31.423 31.823 0.063 0.000 0.658 68 V HN 0.331 nan 8.190 nan 0.000 0.452 69 M N -1.555 118.114 119.600 0.116 0.000 2.213 69 M HA -0.183 4.297 4.480 0.000 0.000 0.263 69 M C 1.931 178.295 176.300 0.106 0.000 1.062 69 M CA 1.468 56.817 55.300 0.082 0.000 1.105 69 M CB -1.349 31.391 32.600 0.233 0.000 1.385 69 M HN 0.620 nan 8.290 nan 0.000 0.417 70 W N 2.348 123.635 121.300 -0.022 0.000 2.379 70 W HA -0.134 4.526 4.660 0.000 0.000 0.307 70 W C 2.031 178.516 176.519 -0.057 0.000 1.200 70 W CA 1.420 58.744 57.345 -0.034 0.000 1.297 70 W CB -0.376 29.013 29.460 -0.117 0.000 1.140 70 W HN 0.243 nan 8.180 nan 0.000 0.507 71 N N -0.323 118.441 118.700 0.106 0.000 2.205 71 N HA -0.167 4.574 4.740 0.000 0.000 0.186 71 N C 1.513 176.924 175.510 -0.165 0.000 1.015 71 N CA 2.301 55.314 53.050 -0.061 0.000 0.862 71 N CB -0.852 37.654 38.487 0.032 0.000 0.986 71 N HN 0.206 nan 8.380 nan 0.000 0.429 72 T N 0.769 115.238 114.554 -0.142 0.000 2.812 72 T HA 0.025 4.375 4.350 0.000 0.000 0.264 72 T C 2.029 176.561 174.700 -0.279 0.000 1.042 72 T CA 1.161 63.150 62.100 -0.186 0.000 1.140 72 T CB -0.215 68.533 68.868 -0.200 0.000 0.870 72 T HN 0.315 nan 8.240 nan 0.000 0.445 73 A N 1.079 123.712 122.820 -0.311 0.000 1.898 73 A HA -0.006 4.314 4.320 0.000 0.000 0.216 73 A C 2.511 179.821 177.584 -0.457 0.000 1.181 73 A CA 1.049 52.871 52.037 -0.358 0.000 0.620 73 A CB -0.984 17.886 19.000 -0.217 0.000 0.819 73 A HN 0.341 nan 8.150 nan 0.000 0.442 74 V N -0.318 119.254 119.914 -0.570 0.000 2.720 74 V HA -0.239 3.881 4.120 0.000 0.000 0.256 74 V C 2.378 177.967 176.094 -0.842 0.000 1.082 74 V CA 1.980 63.790 62.300 -0.816 0.000 1.101 74 V CB -1.018 30.163 31.823 -1.070 0.000 0.693 74 V HN 0.695 nan 8.190 nan 0.000 0.479 75 H N -0.878 117.856 119.070 -0.561 0.000 2.403 75 H HA -0.052 4.504 4.556 0.000 0.000 0.298 75 H C 2.590 177.693 175.328 -0.376 0.000 1.059 75 H CA 1.535 57.351 56.048 -0.388 0.000 1.363 75 H CB 0.229 29.841 29.762 -0.249 0.000 1.410 75 H HN 0.437 nan 8.280 nan 0.000 0.528 76 S N 0.126 115.640 115.700 -0.309 0.000 2.368 76 S HA -0.136 4.334 4.470 0.000 0.000 0.225 76 S C 1.871 176.087 174.600 -0.639 0.000 1.030 76 S CA 1.323 59.297 58.200 -0.376 0.000 0.999 76 S CB 0.119 63.108 63.200 -0.351 0.000 0.844 76 S HN 0.367 nan 8.310 nan 0.000 0.459 77 E N 1.098 120.947 120.200 -0.585 0.000 2.017 77 E HA -0.058 4.292 4.350 0.000 0.000 0.193 77 E C 1.755 178.252 176.600 -0.172 0.000 0.997 77 E CA 1.173 57.305 56.400 -0.446 0.000 0.804 77 E CB -0.807 28.674 29.700 -0.365 0.000 0.757 77 E HN 0.544 nan 8.360 nan 0.000 0.448 78 F N 0.506 120.324 119.950 -0.221 0.000 2.192 78 F HA -0.121 4.406 4.527 0.000 0.000 0.301 78 F C 2.382 178.101 175.800 -0.135 0.000 1.079 78 F CA 0.824 58.742 58.000 -0.136 0.000 1.303 78 F CB -1.041 37.800 39.000 -0.266 0.000 1.024 78 F HN 0.099 nan 8.300 nan 0.000 0.494 79 M N -0.591 118.949 119.600 -0.100 0.000 2.149 79 M HA -0.239 4.242 4.480 0.000 0.000 0.261 79 M C 2.298 178.645 176.300 0.079 0.000 1.064 79 M CA 1.779 57.003 55.300 -0.126 0.000 1.102 79 M CB -0.412 32.080 32.600 -0.180 0.000 1.369 79 M HN 0.060 nan 8.290 nan 0.000 0.408 80 H N 0.463 119.603 119.070 0.117 0.000 2.387 80 H HA -0.092 4.464 4.556 0.000 0.000 0.299 80 H C 1.230 176.680 175.328 0.203 0.000 1.090 80 H CA 1.485 57.616 56.048 0.138 0.000 1.332 80 H CB -0.668 29.162 29.762 0.113 0.000 1.386 80 H HN 0.476 nan 8.280 nan 0.000 0.516 81 D N -0.417 120.212 120.400 0.381 0.000 2.363 81 D HA -0.067 4.573 4.640 0.000 0.000 0.226 81 D C 1.822 178.387 176.300 0.441 0.000 1.020 81 D CA 0.268 54.501 54.000 0.389 0.000 0.892 81 D CB -0.180 40.884 40.800 0.439 0.000 0.900 81 D HN 0.376 nan 8.370 nan 0.000 0.531 82 H N 1.643 120.869 119.070 0.260 0.000 2.289 82 H HA -0.083 4.473 4.556 0.000 0.000 0.296 82 H C 1.998 177.533 175.328 0.345 0.000 1.091 82 H CA 1.922 58.140 56.048 0.283 0.000 1.274 82 H CB -0.153 29.721 29.762 0.187 0.000 1.364 82 H HN 0.118 nan 8.280 nan 0.000 0.490 83 A N 0.304 123.292 122.820 0.280 0.000 1.933 83 A HA -0.150 4.170 4.320 0.000 0.000 0.218 83 A C 2.058 179.689 177.584 0.080 0.000 1.175 83 A CA 1.755 53.874 52.037 0.137 0.000 0.628 83 A CB -0.302 18.768 19.000 0.118 0.000 0.814 83 A HN 0.456 nan 8.150 nan 0.000 0.444 84 D N -1.497 118.970 120.400 0.111 0.000 2.218 84 D HA -0.112 4.528 4.640 0.000 0.000 0.204 84 D C 0.450 176.662 176.300 -0.145 0.000 0.976 84 D CA 1.075 55.063 54.000 -0.020 0.000 0.853 84 D CB -0.221 40.564 40.800 -0.024 0.000 0.939 84 D HN 0.624 nan 8.370 nan 0.000 0.481 85 Y N -0.035 120.273 120.300 0.014 0.000 2.596 85 Y HA 0.294 4.844 4.550 0.000 0.000 0.316 85 Y C 1.651 177.369 175.900 -0.304 0.000 1.156 85 Y CA 0.029 58.111 58.100 -0.030 0.000 1.300 85 Y CB 0.401 38.979 38.460 0.196 0.000 1.130 85 Y HN 0.002 nan 8.280 nan 0.000 0.518 86 G N -0.562 108.113 108.800 -0.207 0.000 2.155 86 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 86 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 86 G C -0.099 174.512 174.900 -0.480 0.000 0.983 86 G CA -0.042 44.846 45.100 -0.353 0.000 0.676 86 G HN 0.253 nan 8.290 nan 0.000 0.528 87 F N 0.603 120.432 119.950 -0.203 0.000 2.432 87 F HA 0.611 5.138 4.527 0.000 0.000 0.329 87 F C -1.352 174.286 175.800 -0.271 0.000 1.076 87 F CA -2.554 55.213 58.000 -0.387 0.000 1.018 87 F CB 1.148 39.503 39.000 -1.075 0.000 1.201 87 F HN -0.163 nan 8.300 nan 0.000 0.489 88 P HA 0.157 nan 4.420 nan 0.000 0.274 88 P C -0.956 176.466 177.300 0.204 0.000 1.260 88 P CA -0.311 62.853 63.100 0.106 0.000 0.793 88 P CB 0.547 32.315 31.700 0.114 0.000 1.048 89 S N -0.508 115.305 115.700 0.188 0.000 2.565 89 S HA 0.436 4.906 4.470 0.000 0.000 0.290 89 S C -0.481 174.232 174.600 0.188 0.000 1.150 89 S CA -0.403 57.934 58.200 0.228 0.000 1.058 89 S CB 0.157 63.456 63.200 0.165 0.000 1.032 89 S HN 0.453 nan 8.310 nan 0.000 0.510 90 C N 2.336 121.742 119.300 0.176 0.000 2.329 90 C HA 0.543 5.003 4.460 0.000 0.000 0.329 90 C C 1.461 176.512 174.990 0.100 0.000 1.275 90 C CA -1.062 58.023 59.018 0.112 0.000 1.726 90 C CB 0.085 27.867 27.740 0.070 0.000 2.291 90 C HN 0.969 nan 8.230 nan 0.000 0.514 91 E N 2.633 122.883 120.200 0.084 0.000 2.026 91 E HA 0.258 4.608 4.350 0.000 0.000 0.206 91 E C 1.226 177.880 176.600 0.090 0.000 1.028 91 E CA 1.823 58.271 56.400 0.079 0.000 0.845 91 E CB -0.639 29.098 29.700 0.063 0.000 0.772 91 E HN 1.568 nan 8.360 nan 0.000 0.462 92 G N -0.063 108.788 108.800 0.084 0.000 2.318 92 G HA2 0.120 4.081 3.960 0.000 0.000 0.367 92 G HA3 0.120 4.081 3.960 0.000 0.000 0.367 92 G C -1.204 173.753 174.900 0.095 0.000 1.260 92 G CA -0.242 44.919 45.100 0.101 0.000 1.055 92 G HN 0.658 nan 8.290 nan 0.000 0.484 93 K N -1.353 119.123 120.400 0.126 0.000 2.758 93 K HA -0.083 4.237 4.320 0.000 0.000 0.937 93 K C -0.671 176.009 176.600 0.134 0.000 0.937 93 K CA 0.443 56.799 56.287 0.116 0.000 1.116 93 K CB -1.509 31.029 32.500 0.064 0.000 3.012 93 K HN 1.882 nan 8.250 nan 0.000 0.226 94 F N 3.805 123.784 119.950 0.047 0.000 2.495 94 F HA 0.356 4.883 4.527 0.000 0.000 0.365 94 F C 0.238 176.082 175.800 0.073 0.000 1.090 94 F CA -0.220 57.806 58.000 0.045 0.000 1.235 94 F CB 0.654 39.687 39.000 0.055 0.000 1.119 94 F HN 0.384 nan 8.300 nan 0.000 0.562 95 N N 7.369 125.601 118.700 -0.780 0.000 2.485 95 N HA -0.025 4.715 4.740 0.000 0.000 0.243 95 N C 0.605 175.485 175.510 -1.050 0.000 0.987 95 N CA -0.322 52.350 53.050 -0.630 0.000 0.940 95 N CB 0.456 38.756 38.487 -0.312 0.000 1.122 95 N HN 0.935 nan 8.380 nan 0.000 0.509 96 W N 4.315 125.042 121.300 -0.955 0.000 2.381 96 W HA -0.105 4.555 4.660 0.000 0.000 0.301 96 W C 1.644 178.014 176.519 -0.247 0.000 1.205 96 W CA 1.012 58.044 57.345 -0.522 0.000 1.285 96 W CB 0.105 29.540 29.460 -0.042 0.000 1.133 96 W HN 0.574 nan 8.180 nan 0.000 0.521 97 R N 0.799 121.362 120.500 0.105 0.000 2.096 97 R HA -0.198 4.142 4.340 0.000 0.000 0.240 97 R C 2.258 178.554 176.300 -0.007 0.000 1.139 97 R CA 2.391 58.535 56.100 0.074 0.000 0.952 97 R CB -1.192 29.116 30.300 0.014 0.000 0.854 97 R HN 0.066 nan 8.270 nan 0.000 0.436 98 V N 0.599 120.460 119.914 -0.088 0.000 2.231 98 V HA -0.294 3.826 4.120 0.000 0.000 0.250 98 V C 2.334 178.375 176.094 -0.089 0.000 1.058 98 V CA 2.088 64.329 62.300 -0.099 0.000 1.022 98 V CB -0.527 31.206 31.823 -0.151 0.000 0.640 98 V HN 0.364 nan 8.190 nan 0.000 0.445 99 I N -0.247 120.244 120.570 -0.133 0.000 2.439 99 I HA -0.152 4.018 4.170 0.000 0.000 0.251 99 I C 2.438 178.505 176.117 -0.083 0.000 1.139 99 I CA 1.598 62.836 61.300 -0.102 0.000 1.438 99 I CB -0.814 37.142 38.000 -0.073 0.000 1.085 99 I HN 0.399 nan 8.210 nan 0.000 0.427 100 K N 0.695 121.051 120.400 -0.074 0.000 2.097 100 K HA -0.236 4.084 4.320 0.000 0.000 0.206 100 K C 1.796 178.418 176.600 0.037 0.000 1.049 100 K CA 1.507 57.800 56.287 0.011 0.000 0.933 100 K CB 0.099 32.697 32.500 0.163 0.000 0.717 100 K HN 0.128 nan 8.250 nan 0.000 0.442 101 E N 0.736 120.950 120.200 0.023 0.000 2.077 101 E HA -0.122 4.229 4.350 0.000 0.000 0.193 101 E C 1.791 178.405 176.600 0.022 0.000 0.989 101 E CA 1.454 57.868 56.400 0.023 0.000 0.800 101 E CB 0.190 29.895 29.700 0.008 0.000 0.746 101 E HN 0.257 nan 8.360 nan 0.000 0.452 102 K N -0.222 120.183 120.400 0.007 0.000 2.076 102 K HA -0.028 4.292 4.320 0.000 0.000 0.204 102 K C 2.274 178.905 176.600 0.052 0.000 1.051 102 K CA 0.632 56.927 56.287 0.014 0.000 0.949 102 K CB -0.075 32.413 32.500 -0.020 0.000 0.726 102 K HN -0.018 nan 8.250 nan 0.000 0.443 103 R N 1.408 121.935 120.500 0.045 0.000 2.083 103 R HA -0.181 4.159 4.340 0.000 0.000 0.237 103 R C 1.519 177.879 176.300 0.099 0.000 1.137 103 R CA 1.987 58.137 56.100 0.083 0.000 0.951 103 R CB -0.124 30.209 30.300 0.055 0.000 0.851 103 R HN 0.153 nan 8.270 nan 0.000 0.434 104 D N 0.060 120.501 120.400 0.069 0.000 2.117 104 D HA -0.145 4.495 4.640 0.000 0.000 0.197 104 D C 1.734 178.068 176.300 0.057 0.000 0.987 104 D CA 1.468 55.500 54.000 0.054 0.000 0.829 104 D CB -0.297 40.534 40.800 0.051 0.000 0.961 104 D HN 0.377 nan 8.370 nan 0.000 0.460 105 A N 0.510 123.373 122.820 0.072 0.000 1.865 105 A HA -0.252 4.068 4.320 0.000 0.000 0.217 105 A C 2.227 179.885 177.584 0.123 0.000 1.191 105 A CA 1.418 53.501 52.037 0.077 0.000 0.623 105 A CB -1.134 17.907 19.000 0.067 0.000 0.826 105 A HN 0.274 nan 8.150 nan 0.000 0.444 106 Y N 0.873 121.171 120.300 -0.004 0.000 2.081 106 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 106 Y C 2.501 178.405 175.900 0.008 0.000 1.163 106 Y CA 1.667 59.766 58.100 -0.003 0.000 1.135 106 Y CB -0.863 37.592 38.460 -0.009 0.000 0.970 106 Y HN 0.059 nan 8.280 nan 0.000 0.498 107 V N 0.331 120.179 119.914 -0.110 0.000 2.324 107 V HA -0.338 3.782 4.120 0.000 0.000 0.250 107 V C 2.595 178.623 176.094 -0.110 0.000 1.060 107 V CA 2.411 64.599 62.300 -0.186 0.000 1.042 107 V CB -1.282 30.482 31.823 -0.098 0.000 0.650 107 V HN 0.654 nan 8.190 nan 0.000 0.450 108 S N -0.329 115.349 115.700 -0.038 0.000 2.481 108 S HA -0.079 4.391 4.470 0.000 0.000 0.231 108 S C 1.925 176.520 174.600 -0.009 0.000 0.996 108 S CA 0.644 58.837 58.200 -0.011 0.000 0.942 108 S CB -0.338 62.869 63.200 0.010 0.000 0.768 108 S HN 0.597 nan 8.310 nan 0.000 0.520 109 R N 0.379 120.867 120.500 -0.020 0.000 2.161 109 R HA 0.300 4.640 4.340 0.000 0.000 0.213 109 R C 1.939 178.207 176.300 -0.053 0.000 1.055 109 R CA 0.705 56.802 56.100 -0.006 0.000 0.996 109 R CB -0.388 29.950 30.300 0.064 0.000 0.901 109 R HN 0.417 nan 8.270 nan 0.000 0.456 110 L N 0.426 121.573 121.223 -0.127 0.000 2.240 110 L HA -0.086 4.254 4.340 0.000 0.000 0.211 110 L C 1.600 178.527 176.870 0.095 0.000 1.106 110 L CA 1.096 55.881 54.840 -0.091 0.000 0.793 110 L CB -0.354 41.633 42.059 -0.119 0.000 0.927 110 L HN 0.248 nan 8.230 nan 0.000 0.446 111 N N 0.172 118.919 118.700 0.078 0.000 2.058 111 N HA -0.184 4.557 4.740 0.000 0.000 0.191 111 N C 2.023 177.593 175.510 0.099 0.000 1.037 111 N CA 1.169 54.293 53.050 0.123 0.000 0.848 111 N CB -0.200 38.319 38.487 0.053 0.000 1.021 111 N HN 0.287 nan 8.380 nan 0.000 0.422 112 A N 1.512 124.355 122.820 0.039 0.000 1.892 112 A HA -0.188 4.132 4.320 0.000 0.000 0.218 112 A C 2.153 179.741 177.584 0.005 0.000 1.188 112 A CA 1.277 53.327 52.037 0.021 0.000 0.631 112 A CB -0.879 18.124 19.000 0.005 0.000 0.822 112 A HN 0.237 nan 8.150 nan 0.000 0.447 113 I N -2.131 118.410 120.570 -0.049 0.000 2.127 113 I HA -0.311 3.859 4.170 0.000 0.000 0.241 113 I C 2.470 178.501 176.117 -0.143 0.000 1.075 113 I CA 1.832 63.043 61.300 -0.148 0.000 1.334 113 I CB -0.603 37.218 38.000 -0.298 0.000 1.040 113 I HN 0.398 nan 8.210 nan 0.000 0.405 114 Y N 0.749 121.094 120.300 0.075 0.000 2.165 114 Y HA -0.332 4.218 4.550 0.000 0.000 0.286 114 Y C 2.794 178.795 175.900 0.168 0.000 1.155 114 Y CA 1.935 60.141 58.100 0.177 0.000 1.164 114 Y CB -0.752 37.791 38.460 0.138 0.000 0.978 114 Y HN 0.244 nan 8.280 nan 0.000 0.513 115 Q N 0.374 120.296 119.800 0.203 0.000 2.030 115 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 115 Q C 2.250 178.312 176.000 0.104 0.000 0.986 115 Q CA 1.882 57.758 55.803 0.122 0.000 0.843 115 Q CB -0.382 28.398 28.738 0.070 0.000 0.904 115 Q HN 0.557 nan 8.270 nan 0.000 0.420 116 N N -0.421 118.318 118.700 0.065 0.000 2.011 116 N HA -0.244 4.496 4.740 0.000 0.000 0.199 116 N C 1.413 176.958 175.510 0.058 0.000 1.047 116 N CA 1.731 54.800 53.050 0.032 0.000 0.863 116 N CB -0.195 38.285 38.487 -0.012 0.000 1.056 116 N HN 0.324 nan 8.380 nan 0.000 0.427 117 N N 1.038 119.790 118.700 0.086 0.000 2.132 117 N HA -0.169 4.571 4.740 0.000 0.000 0.191 117 N C 1.894 177.644 175.510 0.399 0.000 1.015 117 N CA 0.786 53.914 53.050 0.131 0.000 0.864 117 N CB -0.586 37.924 38.487 0.039 0.000 1.006 117 N HN 0.373 nan 8.380 nan 0.000 0.430 118 L N 0.455 121.932 121.223 0.422 0.000 2.005 118 L HA -0.148 4.192 4.340 0.000 0.000 0.207 118 L C 2.607 179.550 176.870 0.121 0.000 1.072 118 L CA 1.714 56.723 54.840 0.282 0.000 0.744 118 L CB -1.029 41.062 42.059 0.053 0.000 0.895 118 L HN 0.334 nan 8.230 nan 0.000 0.433 119 T N -2.919 111.671 114.554 0.059 0.000 2.833 119 T HA -0.174 4.176 4.350 0.000 0.000 0.269 119 T C 1.852 176.486 174.700 -0.110 0.000 1.054 119 T CA 0.794 62.891 62.100 -0.005 0.000 1.135 119 T CB -0.228 68.644 68.868 0.006 0.000 0.869 119 T HN 0.159 nan 8.240 nan 0.000 0.466 120 K N 1.216 121.559 120.400 -0.094 0.000 2.147 120 K HA 0.080 4.400 4.320 0.000 0.000 0.205 120 K C 2.237 178.599 176.600 -0.397 0.000 1.049 120 K CA 1.054 57.221 56.287 -0.200 0.000 0.936 120 K CB -0.388 32.047 32.500 -0.109 0.000 0.722 120 K HN 0.343 nan 8.250 nan 0.000 0.446 121 S N -0.109 115.485 115.700 -0.177 0.000 2.605 121 S HA 0.025 4.496 4.470 0.000 0.000 0.217 121 S C -0.661 173.911 174.600 -0.046 0.000 0.958 121 S CA -0.123 58.031 58.200 -0.077 0.000 0.919 121 S CB -0.284 63.060 63.200 0.240 0.000 0.780 121 S HN 0.383 nan 8.310 nan 0.000 0.507 122 H N -0.136 118.982 119.070 0.080 0.000 2.826 122 H HA -0.134 4.423 4.556 0.000 0.000 0.306 122 H C -0.500 174.857 175.328 0.049 0.000 1.235 122 H CA 0.573 56.656 56.048 0.058 0.000 1.150 122 H CB -2.091 27.700 29.762 0.047 0.000 1.409 122 H HN 0.368 nan 8.280 nan 0.000 0.420 123 I N 1.088 121.706 120.570 0.079 0.000 2.355 123 I HA 0.141 4.311 4.170 0.000 0.000 0.288 123 I C 0.755 176.861 176.117 -0.019 0.000 0.999 123 I CA -0.412 60.896 61.300 0.013 0.000 1.163 123 I CB 1.206 39.171 38.000 -0.059 0.000 1.316 123 I HN 0.263 nan 8.210 nan 0.000 0.454 124 E N 6.128 126.314 120.200 -0.023 0.000 2.404 124 E HA 0.328 4.679 4.350 0.000 0.000 0.261 124 E C -0.731 175.793 176.600 -0.126 0.000 1.074 124 E CA -0.053 56.324 56.400 -0.039 0.000 0.917 124 E CB 1.384 31.081 29.700 -0.005 0.000 0.965 124 E HN 0.430 nan 8.360 nan 0.000 0.433 125 I N 3.641 124.148 120.570 -0.104 0.000 2.411 125 I HA 0.235 4.405 4.170 0.000 0.000 0.284 125 I C -0.373 175.659 176.117 -0.142 0.000 1.012 125 I CA -0.374 60.841 61.300 -0.142 0.000 1.119 125 I CB 1.080 39.020 38.000 -0.099 0.000 1.261 125 I HN 0.303 nan 8.210 nan 0.000 0.448 126 I N 6.499 126.934 120.570 -0.225 0.000 2.256 126 I HA 0.240 4.410 4.170 0.000 0.000 0.294 126 I C 0.406 176.412 176.117 -0.185 0.000 1.127 126 I CA -0.347 60.813 61.300 -0.232 0.000 1.247 126 I CB -0.113 37.594 38.000 -0.488 0.000 1.460 126 I HN 0.431 nan 8.210 nan 0.000 0.511 127 R N 5.227 125.660 120.500 -0.110 0.000 2.399 127 R HA 0.512 4.852 4.340 0.000 0.000 0.324 127 R C 0.515 176.763 176.300 -0.087 0.000 1.030 127 R CA -0.054 55.989 56.100 -0.095 0.000 0.984 127 R CB 0.368 30.633 30.300 -0.059 0.000 0.961 127 R HN 0.863 nan 8.270 nan 0.000 0.433 128 G N 1.066 109.797 108.800 -0.114 0.000 2.343 128 G HA2 -0.050 3.910 3.960 0.000 0.000 0.289 128 G HA3 -0.050 3.910 3.960 0.000 0.000 0.289 128 G C -1.977 172.864 174.900 -0.098 0.000 1.295 128 G CA -0.962 44.086 45.100 -0.086 0.000 0.869 128 G HN 0.639 nan 8.290 nan 0.000 0.522 129 H N 0.384 119.372 119.070 -0.136 0.000 2.640 129 H HA 0.738 5.294 4.556 0.000 0.000 0.297 129 H C 0.528 175.786 175.328 -0.117 0.000 1.073 129 H CA 0.526 56.495 56.048 -0.132 0.000 1.305 129 H CB 0.813 30.512 29.762 -0.105 0.000 1.404 129 H HN 0.818 nan 8.280 nan 0.000 0.459 130 A N 4.004 126.448 122.820 -0.626 0.000 2.371 130 A HA 0.712 5.032 4.320 0.000 0.000 0.257 130 A C -0.486 176.750 177.584 -0.581 0.000 1.089 130 A CA 0.095 51.823 52.037 -0.515 0.000 0.794 130 A CB 0.098 18.817 19.000 -0.468 0.000 1.029 130 A HN 0.945 nan 8.150 nan 0.000 0.488 131 A N 1.089 123.700 122.820 -0.348 0.000 2.517 131 A HA 0.655 4.975 4.320 0.000 0.000 0.297 131 A C -0.826 176.639 177.584 -0.197 0.000 1.050 131 A CA -0.598 51.330 52.037 -0.181 0.000 0.694 131 A CB 0.507 19.519 19.000 0.019 0.000 1.277 131 A HN 0.642 nan 8.150 nan 0.000 0.400 132 F N 1.399 121.339 119.950 -0.017 0.000 2.450 132 F HA 0.477 5.004 4.527 0.000 0.000 0.339 132 F C 1.630 177.435 175.800 0.008 0.000 1.146 132 F CA 1.113 59.109 58.000 -0.006 0.000 1.267 132 F CB 1.357 40.350 39.000 -0.012 0.000 1.178 132 F HN 0.662 nan 8.300 nan 0.000 0.585 133 T N -2.745 111.923 114.554 0.191 0.000 2.949 133 T HA 0.322 4.672 4.350 0.000 0.000 0.287 133 T C 0.558 175.319 174.700 0.102 0.000 1.034 133 T CA -0.490 61.678 62.100 0.113 0.000 1.018 133 T CB 1.354 70.264 68.868 0.070 0.000 1.135 133 T HN 0.478 nan 8.240 nan 0.000 0.532 134 S N -0.593 115.147 115.700 0.066 0.000 2.660 134 S HA 0.068 4.538 4.470 0.000 0.000 0.223 134 S C 0.148 174.771 174.600 0.038 0.000 0.963 134 S CA -0.386 57.841 58.200 0.046 0.000 0.932 134 S CB -0.569 62.651 63.200 0.033 0.000 0.775 134 S HN 0.693 nan 8.310 nan 0.000 0.531 135 D N 3.871 124.299 120.400 0.046 0.000 2.383 135 D HA 0.109 4.749 4.640 0.000 0.000 0.252 135 D C -1.135 175.187 176.300 0.035 0.000 1.166 135 D CA -1.466 52.556 54.000 0.037 0.000 0.879 135 D CB 1.222 42.047 40.800 0.042 0.000 1.164 135 D HN 0.111 nan 8.370 nan 0.000 0.462 136 P HA -0.227 nan 4.420 nan 0.000 0.214 136 P C 0.530 177.841 177.300 0.017 0.000 1.164 136 P CA 1.668 64.777 63.100 0.015 0.000 0.942 136 P CB -0.067 31.639 31.700 0.010 0.000 0.791 137 K N 1.188 121.601 120.400 0.022 0.000 2.270 137 K HA 0.179 4.499 4.320 0.000 0.000 0.276 137 K C -2.399 174.231 176.600 0.050 0.000 1.023 137 K CA -2.300 54.003 56.287 0.026 0.000 0.955 137 K CB -0.780 31.735 32.500 0.025 0.000 0.975 137 K HN 0.127 nan 8.250 nan 0.000 0.471 138 P HA -0.010 nan 4.420 nan 0.000 0.257 138 P C -0.839 176.548 177.300 0.146 0.000 1.189 138 P CA 0.316 63.486 63.100 0.116 0.000 0.780 138 P CB 0.112 31.865 31.700 0.089 0.000 0.772 139 T N 4.585 119.238 114.554 0.165 0.000 2.900 139 T HA 0.651 5.001 4.350 0.000 0.000 0.295 139 T C 0.185 174.941 174.700 0.093 0.000 1.044 139 T CA -0.525 61.647 62.100 0.119 0.000 0.995 139 T CB 1.143 70.062 68.868 0.085 0.000 1.072 139 T HN 0.364 nan 8.240 nan 0.000 0.473 140 I N -0.541 120.040 120.570 0.017 0.000 2.846 140 I HA 0.861 5.031 4.170 0.000 0.000 0.307 140 I C -0.737 175.383 176.117 0.005 0.000 1.053 140 I CA -0.951 60.281 61.300 -0.113 0.000 1.050 140 I CB 2.379 40.178 38.000 -0.335 0.000 1.239 140 I HN 0.534 nan 8.210 nan 0.000 0.439 141 E N 3.682 123.866 120.200 -0.026 0.000 2.191 141 E HA 0.597 4.948 4.350 0.000 0.000 0.263 141 E C -1.824 174.795 176.600 0.032 0.000 0.881 141 E CA -0.733 55.693 56.400 0.043 0.000 0.757 141 E CB 2.135 31.854 29.700 0.030 0.000 1.147 141 E HN 0.601 nan 8.360 nan 0.000 0.414 142 V N 3.582 123.568 119.914 0.121 0.000 2.409 142 V HA 0.208 4.328 4.120 0.000 0.000 0.291 142 V C -0.058 176.102 176.094 0.111 0.000 1.020 142 V CA -0.841 61.504 62.300 0.074 0.000 0.848 142 V CB 1.598 33.442 31.823 0.035 0.000 0.990 142 V HN 0.909 nan 8.190 nan 0.000 0.430 143 S N 4.457 120.197 115.700 0.067 0.000 3.336 143 S HA -0.205 4.265 4.470 0.000 0.000 0.362 143 S C 1.546 176.175 174.600 0.049 0.000 0.941 143 S CA 1.336 59.569 58.200 0.054 0.000 1.297 143 S CB -1.248 61.981 63.200 0.048 0.000 0.915 143 S HN 2.062 nan 8.310 nan 0.000 0.527 144 G N 0.562 109.385 108.800 0.038 0.000 2.609 144 G HA2 -0.363 3.597 3.960 0.000 0.000 0.235 144 G HA3 -0.363 3.597 3.960 0.000 0.000 0.235 144 G C 0.102 175.001 174.900 -0.002 0.000 1.177 144 G CA 0.708 45.818 45.100 0.017 0.000 0.707 144 G HN 0.614 nan 8.290 nan 0.000 0.513 145 K N 1.430 121.830 120.400 0.001 0.000 2.270 145 K HA 0.451 4.771 4.320 0.000 0.000 0.276 145 K C 0.258 176.778 176.600 -0.132 0.000 1.023 145 K CA -0.044 56.177 56.287 -0.109 0.000 0.955 145 K CB 1.249 33.652 32.500 -0.162 0.000 0.975 145 K HN 0.385 nan 8.250 nan 0.000 0.471 146 K N 2.190 122.435 120.400 -0.259 0.000 2.164 146 K HA 0.382 4.702 4.320 0.000 0.000 0.258 146 K C -1.083 175.333 176.600 -0.307 0.000 0.951 146 K CA -0.610 55.588 56.287 -0.148 0.000 0.844 146 K CB 0.980 33.436 32.500 -0.073 0.000 1.099 146 K HN 0.368 nan 8.250 nan 0.000 0.435 147 Y N -0.372 119.946 120.300 0.031 0.000 2.504 147 Y HA 0.334 4.885 4.550 0.000 0.000 0.344 147 Y C 0.217 176.161 175.900 0.074 0.000 1.023 147 Y CA -0.782 57.372 58.100 0.090 0.000 1.020 147 Y CB 2.458 40.983 38.460 0.108 0.000 1.282 147 Y HN 0.484 nan 8.280 nan 0.000 0.454 148 T N 0.961 115.678 114.554 0.272 0.000 2.838 148 T HA 0.957 5.308 4.350 0.000 0.000 0.292 148 T C -1.589 173.255 174.700 0.241 0.000 1.113 148 T CA -0.354 61.863 62.100 0.196 0.000 1.008 148 T CB 1.470 70.413 68.868 0.126 0.000 1.259 148 T HN 1.052 nan 8.240 nan 0.000 0.520 149 A N 1.883 124.825 122.820 0.203 0.000 2.599 149 A HA 0.717 5.038 4.320 0.000 0.000 0.294 149 A C -2.499 175.198 177.584 0.189 0.000 1.055 149 A CA -1.014 51.171 52.037 0.247 0.000 0.683 149 A CB 0.968 20.156 19.000 0.314 0.000 1.278 149 A HN 0.557 nan 8.150 nan 0.000 0.412 150 P HA 0.007 nan 4.420 nan 0.000 0.230 150 P C -0.226 176.941 177.300 -0.221 0.000 1.158 150 P CA 1.213 64.293 63.100 -0.032 0.000 0.769 150 P CB -0.006 31.674 31.700 -0.033 0.000 0.807 151 H N -0.471 118.803 119.070 0.340 0.000 2.934 151 H HA 0.438 4.994 4.556 0.000 0.000 0.340 151 H C -0.344 175.276 175.328 0.486 0.000 1.008 151 H CA -0.637 55.716 56.048 0.508 0.000 1.317 151 H CB 1.889 32.009 29.762 0.598 0.000 1.670 151 H HN -0.045 nan 8.280 nan 0.000 0.516 152 I N 3.662 124.500 120.570 0.446 0.000 2.509 152 I HA 0.179 4.349 4.170 0.000 0.000 0.293 152 I C -0.771 175.493 176.117 0.244 0.000 1.020 152 I CA -0.960 60.473 61.300 0.221 0.000 1.088 152 I CB 2.562 40.667 38.000 0.176 0.000 1.267 152 I HN 0.203 nan 8.210 nan 0.000 0.430 153 L N 7.668 128.919 121.223 0.046 0.000 2.346 153 L HA 0.604 4.945 4.340 0.000 0.000 0.276 153 L C -0.957 175.942 176.870 0.049 0.000 1.006 153 L CA -0.113 54.798 54.840 0.118 0.000 0.817 153 L CB 1.510 43.572 42.059 0.006 0.000 1.272 153 L HN 0.406 nan 8.230 nan 0.000 0.421 154 I N 5.772 126.410 120.570 0.115 0.000 2.310 154 I HA 0.440 4.611 4.170 0.000 0.000 0.287 154 I C 0.301 176.456 176.117 0.063 0.000 1.073 154 I CA -0.174 61.181 61.300 0.091 0.000 1.216 154 I CB 1.273 39.364 38.000 0.152 0.000 1.415 154 I HN 0.807 nan 8.210 nan 0.000 0.480 155 A N 3.641 126.468 122.820 0.012 0.000 3.154 155 A HA 0.254 4.574 4.320 0.000 0.000 0.310 155 A C 1.227 178.810 177.584 -0.001 0.000 1.093 155 A CA -0.333 51.710 52.037 0.011 0.000 1.006 155 A CB -0.551 18.437 19.000 -0.020 0.000 1.084 155 A HN 0.709 nan 8.150 nan 0.000 0.549 156 T N -3.158 111.408 114.554 0.019 0.000 3.148 156 T HA 0.403 4.753 4.350 0.000 0.000 0.253 156 T C 1.356 176.081 174.700 0.041 0.000 1.134 156 T CA 0.881 62.994 62.100 0.021 0.000 1.051 156 T CB -0.438 68.447 68.868 0.029 0.000 0.959 156 T HN 1.761 nan 8.240 nan 0.000 0.525 157 G N 0.745 109.575 108.800 0.049 0.000 2.581 157 G HA2 0.158 4.119 3.960 0.000 0.000 0.291 157 G HA3 0.158 4.119 3.960 0.000 0.000 0.291 157 G C 0.186 175.124 174.900 0.064 0.000 1.277 157 G CA -0.157 44.979 45.100 0.061 0.000 0.959 157 G HN 1.304 nan 8.290 nan 0.000 0.554 158 G N -2.554 106.284 108.800 0.063 0.000 2.949 158 G HA2 0.794 4.754 3.960 0.000 0.000 0.285 158 G HA3 0.794 4.754 3.960 0.000 0.000 0.285 158 G C -0.755 174.172 174.900 0.046 0.000 1.395 158 G CA -0.389 44.743 45.100 0.053 0.000 0.901 158 G HN 0.872 nan 8.290 nan 0.000 0.519 159 M N 0.002 119.622 119.600 0.033 0.000 2.619 159 M HA 0.411 4.891 4.480 0.000 0.000 0.297 159 M C -2.789 173.527 176.300 0.027 0.000 1.229 159 M CA -1.664 53.653 55.300 0.028 0.000 0.860 159 M CB 2.992 35.599 32.600 0.012 0.000 1.741 159 M HN 0.139 nan 8.290 nan 0.000 0.462 160 P HA 0.152 nan 4.420 nan 0.000 0.275 160 P C -1.017 176.285 177.300 0.003 0.000 1.227 160 P CA -0.433 62.687 63.100 0.033 0.000 0.781 160 P CB 0.710 32.442 31.700 0.053 0.000 0.906 161 S N 1.339 117.034 115.700 -0.008 0.000 2.617 161 S HA 0.711 5.181 4.470 0.000 0.000 0.283 161 S C -0.364 174.167 174.600 -0.115 0.000 1.189 161 S CA -0.367 57.799 58.200 -0.056 0.000 1.036 161 S CB 0.542 63.715 63.200 -0.045 0.000 1.014 161 S HN 0.329 nan 8.310 nan 0.000 0.522 162 T N 2.860 117.283 114.554 -0.219 0.000 2.912 162 T HA 0.585 4.935 4.350 0.000 0.000 0.299 162 T C -2.761 171.653 174.700 -0.477 0.000 1.052 162 T CA -0.853 60.991 62.100 -0.427 0.000 0.996 162 T CB 1.560 70.231 68.868 -0.328 0.000 1.070 162 T HN 0.498 nan 8.240 nan 0.000 0.465 163 P HA 0.176 nan 4.420 nan 0.000 0.271 163 P C -0.278 176.844 177.300 -0.297 0.000 1.233 163 P CA -0.336 62.504 63.100 -0.433 0.000 0.789 163 P CB 0.376 31.689 31.700 -0.646 0.000 0.951 164 H N 0.579 119.535 119.070 -0.191 0.000 2.481 164 H HA 0.081 4.637 4.556 0.000 0.000 0.339 164 H C 0.831 176.107 175.328 -0.087 0.000 1.131 164 H CA -0.356 55.622 56.048 -0.117 0.000 1.301 164 H CB 1.453 31.166 29.762 -0.081 0.000 1.476 164 H HN 0.472 nan 8.280 nan 0.000 0.529 165 E N 1.100 121.329 120.200 0.048 0.000 2.118 165 E HA -0.181 4.169 4.350 0.000 0.000 0.195 165 E C 2.127 178.756 176.600 0.048 0.000 0.992 165 E CA 1.682 58.104 56.400 0.037 0.000 0.804 165 E CB 0.017 29.733 29.700 0.028 0.000 0.741 165 E HN 0.656 nan 8.360 nan 0.000 0.458 166 S N -0.280 115.459 115.700 0.066 0.000 2.370 166 S HA -0.276 4.194 4.470 0.000 0.000 0.226 166 S C 1.936 176.546 174.600 0.017 0.000 1.033 166 S CA 1.346 59.565 58.200 0.032 0.000 1.011 166 S CB -0.314 62.893 63.200 0.012 0.000 0.852 166 S HN 0.266 nan 8.310 nan 0.000 0.457 167 Q N 0.672 120.485 119.800 0.022 0.000 1.961 167 Q HA 0.324 4.664 4.340 0.000 0.000 0.197 167 Q C 0.334 176.346 176.000 0.020 0.000 0.977 167 Q CA 0.846 56.651 55.803 0.004 0.000 0.830 167 Q CB 0.009 28.742 28.738 -0.009 0.000 0.896 167 Q HN 0.530 nan 8.270 nan 0.000 0.437 168 I N 3.021 123.606 120.570 0.024 0.000 2.388 168 I HA 0.249 4.419 4.170 0.000 0.000 0.281 168 I C -2.347 173.809 176.117 0.065 0.000 1.046 168 I CA -2.400 58.934 61.300 0.056 0.000 1.187 168 I CB 1.341 39.389 38.000 0.080 0.000 1.351 168 I HN -0.031 nan 8.210 nan 0.000 0.472 169 P HA 0.065 nan 4.420 nan 0.000 0.267 169 P C 0.837 178.184 177.300 0.078 0.000 1.209 169 P CA 0.716 63.850 63.100 0.056 0.000 0.763 169 P CB 1.017 32.742 31.700 0.043 0.000 0.816 170 G N 3.052 111.898 108.800 0.078 0.000 2.179 170 G HA2 -0.271 3.690 3.960 0.000 0.000 0.220 170 G HA3 -0.271 3.690 3.960 0.000 0.000 0.220 170 G C 1.097 176.094 174.900 0.163 0.000 0.990 170 G CA 0.360 45.519 45.100 0.097 0.000 0.646 170 G HN 0.635 nan 8.290 nan 0.000 0.517 171 A N 1.166 124.092 122.820 0.175 0.000 1.917 171 A HA 0.070 4.391 4.320 0.000 0.000 0.219 171 A C 2.738 180.495 177.584 0.288 0.000 1.182 171 A CA 2.906 55.107 52.037 0.273 0.000 0.633 171 A CB -0.921 18.049 19.000 -0.050 0.000 0.819 171 A HN 1.853 nan 8.150 nan 0.000 0.448 172 S N -0.219 115.555 115.700 0.124 0.000 2.493 172 S HA -0.073 4.397 4.470 0.000 0.000 0.243 172 S C 1.598 176.279 174.600 0.135 0.000 0.991 172 S CA 1.398 59.656 58.200 0.097 0.000 0.957 172 S CB -0.693 62.530 63.200 0.037 0.000 0.756 172 S HN 0.474 nan 8.310 nan 0.000 0.521 173 L N 0.974 122.291 121.223 0.157 0.000 2.395 173 L HA 0.226 4.566 4.340 0.000 0.000 0.218 173 L C 1.670 178.601 176.870 0.102 0.000 1.130 173 L CA 0.344 55.247 54.840 0.105 0.000 0.826 173 L CB -0.761 41.343 42.059 0.075 0.000 0.941 173 L HN 0.458 nan 8.230 nan 0.000 0.451 174 G N 0.100 109.029 108.800 0.216 0.000 2.451 174 G HA2 0.533 4.493 3.960 0.000 0.000 0.303 174 G HA3 0.533 4.493 3.960 0.000 0.000 0.303 174 G C -0.271 174.734 174.900 0.174 0.000 1.166 174 G CA -0.541 44.588 45.100 0.047 0.000 0.884 174 G HN 0.106 nan 8.290 nan 0.000 0.514 175 I N -1.453 119.152 120.570 0.058 0.000 3.501 175 I HA 0.886 5.056 4.170 0.000 0.000 0.297 175 I C 0.420 176.636 176.117 0.165 0.000 1.199 175 I CA -0.793 60.574 61.300 0.111 0.000 0.987 175 I CB 2.183 40.212 38.000 0.049 0.000 1.365 175 I HN 0.632 nan 8.210 nan 0.000 0.574 176 T N -1.898 112.739 114.554 0.138 0.000 2.724 176 T HA 0.296 4.646 4.350 0.000 0.000 0.274 176 T C 1.006 175.753 174.700 0.077 0.000 0.984 176 T CA 0.033 62.211 62.100 0.131 0.000 1.024 176 T CB 0.971 69.917 68.868 0.129 0.000 1.320 176 T HN 0.815 nan 8.240 nan 0.000 0.555 177 S N 0.260 115.984 115.700 0.040 0.000 2.383 177 S HA -0.166 4.304 4.470 0.000 0.000 0.229 177 S C 1.280 175.911 174.600 0.052 0.000 1.030 177 S CA 1.655 59.833 58.200 -0.037 0.000 1.002 177 S CB -1.029 62.182 63.200 0.018 0.000 0.829 177 S HN 0.710 nan 8.310 nan 0.000 0.467 178 D N 2.450 122.954 120.400 0.173 0.000 2.088 178 D HA 0.001 4.641 4.640 0.000 0.000 0.191 178 D C 2.338 178.753 176.300 0.192 0.000 0.992 178 D CA 1.642 55.790 54.000 0.247 0.000 0.831 178 D CB -1.287 39.603 40.800 0.151 0.000 0.973 178 D HN 0.515 nan 8.370 nan 0.000 0.447 179 G N 0.004 108.876 108.800 0.120 0.000 2.507 179 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 179 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 179 G C 1.534 176.469 174.900 0.059 0.000 1.119 179 G CA 0.761 45.912 45.100 0.085 0.000 0.751 179 G HN 0.291 nan 8.290 nan 0.000 0.574 180 F N 0.929 120.797 119.950 -0.136 0.000 2.126 180 F HA -0.017 4.510 4.527 0.000 0.000 0.299 180 F C 1.895 177.601 175.800 -0.156 0.000 1.096 180 F CA 1.171 59.039 58.000 -0.221 0.000 1.255 180 F CB -0.164 38.579 39.000 -0.429 0.000 0.997 180 F HN 0.106 nan 8.300 nan 0.000 0.479 181 F N 0.173 120.249 119.950 0.210 0.000 2.802 181 F HA 0.016 4.543 4.527 0.000 0.000 0.300 181 F C 1.857 177.694 175.800 0.062 0.000 1.168 181 F CA 0.460 58.533 58.000 0.121 0.000 1.433 181 F CB -0.800 38.312 39.000 0.187 0.000 1.115 181 F HN 0.071 nan 8.300 nan 0.000 0.582 182 Q N -0.341 119.547 119.800 0.147 0.000 2.352 182 Q HA 0.239 4.580 4.340 0.000 0.000 0.212 182 Q C 0.413 176.438 176.000 0.041 0.000 0.888 182 Q CA 0.095 55.957 55.803 0.100 0.000 0.934 182 Q CB 0.228 29.012 28.738 0.075 0.000 1.093 182 Q HN 0.294 nan 8.270 nan 0.000 0.523 183 L N 1.802 123.012 121.223 -0.022 0.000 2.513 183 L HA -0.031 4.309 4.340 0.000 0.000 0.272 183 L C 1.179 178.032 176.870 -0.027 0.000 1.187 183 L CA 0.266 55.036 54.840 -0.118 0.000 0.895 183 L CB 0.521 42.392 42.059 -0.314 0.000 1.147 183 L HN 0.245 nan 8.230 nan 0.000 0.483 184 E N 2.275 122.410 120.200 -0.108 0.000 2.276 184 E HA 0.008 4.358 4.350 0.000 0.000 0.193 184 E C -0.260 176.251 176.600 -0.149 0.000 0.983 184 E CA 0.525 56.904 56.400 -0.035 0.000 0.861 184 E CB 0.556 30.235 29.700 -0.034 0.000 0.817 184 E HN 0.698 nan 8.360 nan 0.000 0.485 185 E N 0.325 120.258 120.200 -0.445 0.000 2.367 185 E HA 0.367 4.717 4.350 0.000 0.000 0.273 185 E C -1.035 175.037 176.600 -0.880 0.000 0.903 185 E CA -0.894 55.210 56.400 -0.494 0.000 0.764 185 E CB 1.530 31.092 29.700 -0.230 0.000 1.252 185 E HN -0.128 nan 8.360 nan 0.000 0.446 186 L N 3.424 124.264 121.223 -0.639 0.000 2.456 186 L HA 0.268 4.608 4.340 0.000 0.000 0.277 186 L C -2.120 174.546 176.870 -0.340 0.000 1.124 186 L CA -1.195 53.298 54.840 -0.578 0.000 0.880 186 L CB -0.050 42.078 42.059 0.114 0.000 1.192 186 L HN 0.415 nan 8.230 nan 0.000 0.463 187 P HA 0.064 nan 4.420 nan 0.000 0.264 187 P C 0.632 177.864 177.300 -0.113 0.000 1.193 187 P CA 0.111 63.083 63.100 -0.214 0.000 0.763 187 P CB 1.085 32.664 31.700 -0.202 0.000 0.810 188 G N 3.385 112.136 108.800 -0.081 0.000 2.402 188 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 188 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 188 G C 0.752 175.632 174.900 -0.033 0.000 1.162 188 G CA 0.475 45.549 45.100 -0.043 0.000 0.777 188 G HN 0.531 nan 8.290 nan 0.000 0.539 189 R N 0.018 120.490 120.500 -0.045 0.000 2.476 189 R HA 0.586 4.926 4.340 0.000 0.000 0.305 189 R C -1.345 174.925 176.300 -0.050 0.000 0.965 189 R CA -0.234 55.842 56.100 -0.040 0.000 0.867 189 R CB 1.596 31.873 30.300 -0.039 0.000 1.176 189 R HN 0.046 nan 8.270 nan 0.000 0.447 190 S N 2.310 117.985 115.700 -0.040 0.000 2.513 190 S HA 0.699 5.169 4.470 0.000 0.000 0.299 190 S C -1.309 173.257 174.600 -0.058 0.000 1.087 190 S CA -0.724 57.448 58.200 -0.048 0.000 1.012 190 S CB 2.040 65.230 63.200 -0.017 0.000 1.044 190 S HN 0.334 nan 8.310 nan 0.000 0.485 191 V N 3.469 123.329 119.914 -0.090 0.000 2.638 191 V HA 0.554 4.675 4.120 0.000 0.000 0.306 191 V C -0.831 175.177 176.094 -0.142 0.000 1.052 191 V CA -0.535 61.700 62.300 -0.108 0.000 0.885 191 V CB 1.547 33.291 31.823 -0.132 0.000 0.999 191 V HN 0.802 nan 8.190 nan 0.000 0.424 192 I N 4.007 124.507 120.570 -0.117 0.000 2.569 192 I HA 0.594 4.764 4.170 0.000 0.000 0.296 192 I C -0.853 175.200 176.117 -0.107 0.000 1.028 192 I CA -1.075 60.153 61.300 -0.121 0.000 1.082 192 I CB 2.434 40.387 38.000 -0.078 0.000 1.264 192 I HN 0.268 nan 8.210 nan 0.000 0.429 193 V N 4.232 124.086 119.914 -0.100 0.000 2.304 193 V HA 0.881 5.001 4.120 0.000 0.000 0.278 193 V C 0.183 176.309 176.094 0.054 0.000 1.018 193 V CA -0.320 61.970 62.300 -0.017 0.000 0.814 193 V CB 0.768 32.592 31.823 0.002 0.000 1.021 193 V HN 1.050 nan 8.190 nan 0.000 0.440 194 G N 3.315 112.132 108.800 0.029 0.000 2.368 194 G HA2 0.554 4.514 3.960 0.000 0.000 0.303 194 G HA3 0.554 4.514 3.960 0.000 0.000 0.303 194 G C -0.557 174.343 174.900 0.000 0.000 1.590 194 G CA 0.065 45.183 45.100 0.030 0.000 0.938 194 G HN 1.063 nan 8.290 nan 0.000 0.675 195 A N -0.002 122.822 122.820 0.006 0.000 2.643 195 A HA 0.794 5.114 4.320 0.000 0.000 0.295 195 A C 0.905 178.480 177.584 -0.014 0.000 1.065 195 A CA 0.951 52.981 52.037 -0.011 0.000 0.986 195 A CB -0.041 18.957 19.000 -0.002 0.000 1.212 195 A HN 1.915 nan 8.150 nan 0.000 0.516 196 G N -1.634 107.154 108.800 -0.020 0.000 2.705 196 G HA2 0.412 4.372 3.960 0.000 0.000 0.299 196 G HA3 0.412 4.372 3.960 0.000 0.000 0.299 196 G C 0.610 175.488 174.900 -0.038 0.000 1.315 196 G CA -0.043 45.058 45.100 0.002 0.000 1.045 196 G HN 0.577 nan 8.290 nan 0.000 0.517 197 Y N -0.834 119.464 120.300 -0.003 0.000 2.207 197 Y HA -0.077 4.473 4.550 0.000 0.000 0.287 197 Y C 2.252 178.149 175.900 -0.005 0.000 1.156 197 Y CA 1.513 59.595 58.100 -0.030 0.000 1.182 197 Y CB -0.526 37.943 38.460 0.015 0.000 0.979 197 Y HN 0.225 nan 8.280 nan 0.000 0.521 198 I N 1.222 121.373 120.570 -0.698 0.000 2.142 198 I HA -0.282 3.888 4.170 0.000 0.000 0.240 198 I C 2.918 178.912 176.117 -0.205 0.000 1.078 198 I CA 1.410 62.444 61.300 -0.443 0.000 1.343 198 I CB -0.886 36.842 38.000 -0.454 0.000 1.046 198 I HN 0.414 nan 8.210 nan 0.000 0.405 199 A N 0.528 123.248 122.820 -0.167 0.000 1.884 199 A HA -0.226 4.094 4.320 0.000 0.000 0.219 199 A C 2.448 179.989 177.584 -0.072 0.000 1.197 199 A CA 2.432 54.409 52.037 -0.100 0.000 0.637 199 A CB -1.247 17.713 19.000 -0.066 0.000 0.827 199 A HN 0.256 nan 8.150 nan 0.000 0.450 200 V N 0.004 119.887 119.914 -0.051 0.000 2.287 200 V HA -0.311 3.810 4.120 0.000 0.000 0.248 200 V C 2.449 178.564 176.094 0.035 0.000 1.053 200 V CA 2.470 64.763 62.300 -0.011 0.000 1.027 200 V CB -0.957 30.855 31.823 -0.019 0.000 0.646 200 V HN 0.673 nan 8.190 nan 0.000 0.447 201 E N -0.551 119.676 120.200 0.045 0.000 2.077 201 E HA -0.218 4.132 4.350 0.000 0.000 0.193 201 E C 2.295 178.921 176.600 0.042 0.000 0.989 201 E CA 1.410 57.873 56.400 0.106 0.000 0.800 201 E CB -0.202 29.581 29.700 0.139 0.000 0.746 201 E HN 0.435 nan 8.360 nan 0.000 0.452 202 M N 0.343 119.883 119.600 -0.099 0.000 2.117 202 M HA -0.090 4.390 4.480 0.000 0.000 0.262 202 M C 2.523 178.800 176.300 -0.038 0.000 1.065 202 M CA 1.273 56.448 55.300 -0.209 0.000 1.114 202 M CB -1.121 31.295 32.600 -0.306 0.000 1.361 202 M HN 0.109 nan 8.290 nan 0.000 0.408 203 A N 0.701 123.514 122.820 -0.012 0.000 1.908 203 A HA -0.050 4.271 4.320 0.000 0.000 0.218 203 A C 2.486 180.107 177.584 0.062 0.000 1.181 203 A CA 2.173 54.222 52.037 0.020 0.000 0.627 203 A CB -1.526 17.479 19.000 0.008 0.000 0.818 203 A HN 0.517 nan 8.150 nan 0.000 0.445 204 G N 0.041 108.913 108.800 0.121 0.000 2.433 204 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 204 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 204 G C 1.543 176.522 174.900 0.132 0.000 1.186 204 G CA 1.192 46.418 45.100 0.210 0.000 0.779 204 G HN 0.490 nan 8.290 nan 0.000 0.543 205 I N 0.348 121.029 120.570 0.185 0.000 2.179 205 I HA -0.118 4.052 4.170 0.000 0.000 0.242 205 I C 2.755 178.941 176.117 0.116 0.000 1.088 205 I CA 0.691 62.077 61.300 0.142 0.000 1.357 205 I CB -0.308 37.823 38.000 0.219 0.000 1.051 205 I HN 0.105 nan 8.210 nan 0.000 0.409 206 L N -0.214 121.124 121.223 0.191 0.000 2.083 206 L HA -0.221 4.120 4.340 0.000 0.000 0.209 206 L C 2.721 179.652 176.870 0.102 0.000 1.083 206 L CA 1.302 56.273 54.840 0.219 0.000 0.752 206 L CB -0.487 41.693 42.059 0.202 0.000 0.899 206 L HN 0.234 nan 8.230 nan 0.000 0.433 207 S N -0.761 114.966 115.700 0.044 0.000 2.387 207 S HA -0.057 4.413 4.470 0.000 0.000 0.226 207 S C 2.076 176.655 174.600 -0.035 0.000 1.026 207 S CA 1.013 59.215 58.200 0.004 0.000 0.972 207 S CB 0.027 63.223 63.200 -0.006 0.000 0.814 207 S HN 0.439 nan 8.310 nan 0.000 0.477 208 A N 1.162 123.918 122.820 -0.107 0.000 1.930 208 A HA 0.145 4.466 4.320 0.000 0.000 0.217 208 A C 1.952 179.446 177.584 -0.151 0.000 1.175 208 A CA 0.985 52.912 52.037 -0.184 0.000 0.627 208 A CB -0.577 18.192 19.000 -0.384 0.000 0.815 208 A HN 0.551 nan 8.150 nan 0.000 0.443 209 L N -1.750 119.380 121.223 -0.154 0.000 2.552 209 L HA 0.172 4.513 4.340 0.000 0.000 0.227 209 L C 1.790 178.662 176.870 0.004 0.000 1.146 209 L CA 0.683 55.395 54.840 -0.213 0.000 0.858 209 L CB -0.058 41.771 42.059 -0.382 0.000 0.969 209 L HN 0.612 nan 8.230 nan 0.000 0.451 210 G N -1.382 107.443 108.800 0.041 0.000 2.545 210 G HA2 -0.228 3.732 3.960 0.000 0.000 0.195 210 G HA3 -0.228 3.732 3.960 0.000 0.000 0.195 210 G C 0.401 175.338 174.900 0.062 0.000 1.009 210 G CA 0.064 45.208 45.100 0.074 0.000 0.703 210 G HN 0.185 nan 8.290 nan 0.000 0.479 211 S N 1.014 116.755 115.700 0.068 0.000 2.568 211 S HA 0.410 4.881 4.470 0.000 0.000 0.282 211 S C 0.538 175.150 174.600 0.020 0.000 1.338 211 S CA 0.033 58.255 58.200 0.037 0.000 1.045 211 S CB 0.793 64.014 63.200 0.035 0.000 0.873 211 S HN 0.303 nan 8.310 nan 0.000 0.516 212 K N 4.219 124.622 120.400 0.005 0.000 2.167 212 K HA 0.127 4.447 4.320 0.000 0.000 0.275 212 K C -0.509 176.087 176.600 -0.008 0.000 1.103 212 K CA 0.085 56.371 56.287 -0.002 0.000 0.963 212 K CB -0.753 31.742 32.500 -0.008 0.000 1.243 212 K HN 0.665 nan 8.250 nan 0.000 0.407 213 T N 1.757 116.309 114.554 -0.003 0.000 2.882 213 T HA 0.290 4.640 4.350 0.000 0.000 0.287 213 T C -0.223 174.468 174.700 -0.015 0.000 0.992 213 T CA -0.344 61.751 62.100 -0.008 0.000 1.076 213 T CB 1.032 69.903 68.868 0.005 0.000 0.961 213 T HN 0.305 nan 8.240 nan 0.000 0.490 214 S N 2.199 117.884 115.700 -0.026 0.000 2.532 214 S HA 0.583 5.053 4.470 0.000 0.000 0.299 214 S C -1.157 173.421 174.600 -0.036 0.000 1.105 214 S CA -0.773 57.409 58.200 -0.028 0.000 1.018 214 S CB 1.390 64.569 63.200 -0.034 0.000 1.021 214 S HN 0.548 nan 8.310 nan 0.000 0.483 215 L N 3.523 124.728 121.223 -0.030 0.000 2.313 215 L HA 0.636 4.976 4.340 0.000 0.000 0.283 215 L C -0.733 176.117 176.870 -0.033 0.000 1.013 215 L CA -0.477 54.343 54.840 -0.034 0.000 0.816 215 L CB 1.182 43.225 42.059 -0.027 0.000 1.236 215 L HN 0.827 nan 8.230 nan 0.000 0.419 216 M N 7.460 127.040 119.600 -0.035 0.000 2.047 216 M HA 0.503 4.983 4.480 0.000 0.000 0.342 216 M C -1.086 175.208 176.300 -0.011 0.000 1.058 216 M CA -0.524 54.761 55.300 -0.023 0.000 0.991 216 M CB 0.561 33.146 32.600 -0.026 0.000 1.474 216 M HN 0.673 nan 8.290 nan 0.000 0.419 217 I N 1.250 121.804 120.570 -0.026 0.000 2.530 217 I HA 0.497 4.667 4.170 0.000 0.000 0.297 217 I C 0.502 176.581 176.117 -0.064 0.000 1.011 217 I CA -0.923 60.359 61.300 -0.030 0.000 1.107 217 I CB 1.850 39.822 38.000 -0.048 0.000 1.285 217 I HN 0.694 nan 8.210 nan 0.000 0.436 218 R N 2.263 122.741 120.500 -0.036 0.000 2.241 218 R HA 0.047 4.387 4.340 0.000 0.000 0.224 218 R C 0.351 176.398 176.300 -0.422 0.000 1.101 218 R CA 0.921 56.949 56.100 -0.120 0.000 0.995 218 R CB -0.269 29.992 30.300 -0.065 0.000 0.870 218 R HN 0.707 nan 8.270 nan 0.000 0.463 219 H N -1.058 117.797 119.070 -0.358 0.000 3.605 219 H HA 0.067 4.623 4.556 0.000 0.000 0.307 219 H C 0.470 175.189 175.328 -1.015 0.000 1.692 219 H CA -0.429 55.153 56.048 -0.776 0.000 1.453 219 H CB 0.838 30.393 29.762 -0.344 0.000 1.511 219 H HN 0.016 nan 8.280 nan 0.000 0.809 220 D N 0.021 120.009 120.400 -0.688 0.000 2.346 220 D HA 0.086 4.726 4.640 0.000 0.000 0.206 220 D C 0.081 176.287 176.300 -0.156 0.000 1.001 220 D CA 0.524 54.293 54.000 -0.386 0.000 0.871 220 D CB 0.992 41.713 40.800 -0.131 0.000 0.943 220 D HN 0.169 nan 8.370 nan 0.000 0.518 221 K N -0.252 120.076 120.400 -0.120 0.000 2.466 221 K HA 0.560 4.880 4.320 0.000 0.000 0.260 221 K C -0.884 175.674 176.600 -0.069 0.000 1.011 221 K CA -1.138 55.104 56.287 -0.076 0.000 0.871 221 K CB 3.269 35.734 32.500 -0.057 0.000 1.404 221 K HN -0.068 nan 8.250 nan 0.000 0.450 222 V N -1.344 118.530 119.914 -0.066 0.000 2.881 222 V HA 0.514 4.634 4.120 0.000 0.000 0.316 222 V C 0.233 176.271 176.094 -0.094 0.000 1.070 222 V CA -1.050 61.209 62.300 -0.070 0.000 0.976 222 V CB 0.931 32.709 31.823 -0.074 0.000 1.038 222 V HN 0.818 nan 8.190 nan 0.000 0.446 223 L N -0.239 120.927 121.223 -0.096 0.000 3.597 223 L HA -0.187 4.153 4.340 0.000 0.000 0.440 223 L C 1.677 178.574 176.870 0.045 0.000 1.277 223 L CA 0.542 55.302 54.840 -0.133 0.000 0.852 223 L CB -1.160 40.574 42.059 -0.543 0.000 1.708 223 L HN 0.867 nan 8.230 nan 0.000 0.885 224 R N 0.270 120.792 120.500 0.036 0.000 2.328 224 R HA -0.100 4.241 4.340 0.000 0.000 0.207 224 R C 2.147 178.486 176.300 0.066 0.000 1.056 224 R CA 1.316 57.422 56.100 0.011 0.000 1.016 224 R CB 0.013 30.257 30.300 -0.093 0.000 0.872 224 R HN 0.713 nan 8.270 nan 0.000 0.471 225 S N -0.913 114.901 115.700 0.190 0.000 2.524 225 S HA 0.107 4.577 4.470 0.000 0.000 0.216 225 S C 0.437 175.098 174.600 0.102 0.000 0.987 225 S CA -0.393 57.880 58.200 0.123 0.000 0.909 225 S CB 0.131 63.386 63.200 0.091 0.000 0.781 225 S HN -0.044 nan 8.310 nan 0.000 0.521 226 F N 2.869 122.791 119.950 -0.045 0.000 2.368 226 F HA 0.401 4.928 4.527 0.000 0.000 0.308 226 F C 1.033 176.751 175.800 -0.138 0.000 1.198 226 F CA -1.808 56.153 58.000 -0.066 0.000 1.130 226 F CB 0.025 39.000 39.000 -0.042 0.000 1.300 226 F HN 0.074 nan 8.300 nan 0.000 0.537 227 D N 0.340 120.681 120.400 -0.098 0.000 2.506 227 D HA -0.083 4.558 4.640 0.000 0.000 0.234 227 D C 1.249 177.495 176.300 -0.091 0.000 1.143 227 D CA 0.561 54.402 54.000 -0.265 0.000 0.871 227 D CB 1.031 41.398 40.800 -0.722 0.000 1.190 227 D HN 0.622 nan 8.370 nan 0.000 0.459 228 S N 3.703 119.357 115.700 -0.076 0.000 2.407 228 S HA -0.313 4.158 4.470 0.000 0.000 0.235 228 S C 2.057 176.641 174.600 -0.026 0.000 1.036 228 S CA 1.508 59.686 58.200 -0.036 0.000 1.013 228 S CB -0.368 62.814 63.200 -0.031 0.000 0.820 228 S HN 0.743 nan 8.310 nan 0.000 0.476 229 M N 0.709 120.290 119.600 -0.033 0.000 2.132 229 M HA -0.042 4.438 4.480 0.000 0.000 0.263 229 M C 1.643 177.942 176.300 -0.001 0.000 1.065 229 M CA 1.597 56.892 55.300 -0.009 0.000 1.122 229 M CB -0.226 32.378 32.600 0.006 0.000 1.365 229 M HN 0.256 nan 8.290 nan 0.000 0.411 230 I N -0.345 120.227 120.570 0.004 0.000 2.202 230 I HA -0.196 3.974 4.170 0.000 0.000 0.242 230 I C 2.601 178.696 176.117 -0.037 0.000 1.091 230 I CA 1.143 62.446 61.300 0.005 0.000 1.368 230 I CB -1.827 36.211 38.000 0.063 0.000 1.058 230 I HN 0.356 nan 8.210 nan 0.000 0.410 231 S N 0.395 116.081 115.700 -0.023 0.000 2.359 231 S HA -0.199 4.271 4.470 0.000 0.000 0.223 231 S C 2.123 176.699 174.600 -0.040 0.000 1.039 231 S CA 2.379 60.554 58.200 -0.042 0.000 1.042 231 S CB -0.201 62.988 63.200 -0.018 0.000 0.915 231 S HN 0.491 nan 8.310 nan 0.000 0.439 232 T N 1.381 115.921 114.554 -0.023 0.000 2.674 232 T HA -0.077 4.273 4.350 0.000 0.000 0.265 232 T C 1.758 176.449 174.700 -0.015 0.000 1.039 232 T CA 1.622 63.712 62.100 -0.016 0.000 1.150 232 T CB -0.653 68.211 68.868 -0.006 0.000 0.864 232 T HN 0.482 nan 8.240 nan 0.000 0.427 233 N N 0.043 118.735 118.700 -0.013 0.000 2.120 233 N HA -0.099 4.641 4.740 0.000 0.000 0.188 233 N C 2.044 177.545 175.510 -0.015 0.000 1.024 233 N CA 1.128 54.173 53.050 -0.009 0.000 0.852 233 N CB -0.590 37.895 38.487 -0.003 0.000 1.003 233 N HN 0.379 nan 8.380 nan 0.000 0.424 234 C N -0.334 118.946 119.300 -0.033 0.000 2.422 234 C HA -0.042 4.418 4.460 0.000 0.000 0.279 234 C C 2.437 177.408 174.990 -0.031 0.000 1.305 234 C CA 1.501 60.494 59.018 -0.041 0.000 1.757 234 C CB -1.532 26.151 27.740 -0.093 0.000 1.962 234 C HN 0.514 nan 8.230 nan 0.000 0.499 235 T N -0.004 114.530 114.554 -0.033 0.000 2.821 235 T HA -0.134 4.216 4.350 0.000 0.000 0.267 235 T C 1.664 176.357 174.700 -0.012 0.000 1.046 235 T CA 1.501 63.585 62.100 -0.027 0.000 1.139 235 T CB -0.262 68.588 68.868 -0.030 0.000 0.871 235 T HN 0.670 nan 8.240 nan 0.000 0.454 236 E N 0.810 121.006 120.200 -0.008 0.000 2.017 236 E HA -0.140 4.210 4.350 0.000 0.000 0.193 236 E C 2.512 179.114 176.600 0.004 0.000 0.997 236 E CA 0.891 57.290 56.400 -0.001 0.000 0.804 236 E CB -0.010 29.690 29.700 -0.001 0.000 0.757 236 E HN 0.382 nan 8.360 nan 0.000 0.448 237 E N 0.694 120.899 120.200 0.009 0.000 2.097 237 E HA -0.222 4.128 4.350 0.000 0.000 0.196 237 E C 2.319 178.936 176.600 0.028 0.000 1.000 237 E CA 0.795 57.209 56.400 0.023 0.000 0.804 237 E CB -0.316 29.407 29.700 0.038 0.000 0.740 237 E HN 0.298 nan 8.360 nan 0.000 0.454 238 L N 0.923 122.160 121.223 0.023 0.000 1.990 238 L HA -0.248 4.093 4.340 0.000 0.000 0.213 238 L C 2.480 179.357 176.870 0.012 0.000 1.072 238 L CA 1.597 56.451 54.840 0.022 0.000 0.755 238 L CB -0.398 41.667 42.059 0.009 0.000 0.889 238 L HN 0.143 nan 8.230 nan 0.000 0.432 239 E N -0.171 120.032 120.200 0.005 0.000 2.051 239 E HA -0.201 4.149 4.350 0.000 0.000 0.192 239 E C 1.726 178.326 176.600 0.001 0.000 0.991 239 E CA 1.156 57.557 56.400 0.001 0.000 0.799 239 E CB -0.258 29.442 29.700 0.000 0.000 0.748 239 E HN 0.491 nan 8.360 nan 0.000 0.449 240 N N 0.442 119.144 118.700 0.003 0.000 2.588 240 N HA -0.105 4.635 4.740 0.000 0.000 0.190 240 N C 0.922 176.433 175.510 0.000 0.000 1.094 240 N CA 0.863 53.913 53.050 0.000 0.000 0.921 240 N CB 0.185 38.672 38.487 -0.000 0.000 0.959 240 N HN 0.107 nan 8.380 nan 0.000 0.448 241 A N -0.738 122.084 122.820 0.004 0.000 2.470 241 A HA 0.521 4.841 4.320 0.000 0.000 0.251 241 A C 1.397 178.975 177.584 -0.011 0.000 1.245 241 A CA 0.436 52.472 52.037 -0.001 0.000 0.932 241 A CB 0.254 19.256 19.000 0.003 0.000 1.037 241 A HN 0.220 nan 8.150 nan 0.000 0.522 242 G N -1.253 107.542 108.800 -0.009 0.000 2.159 242 G HA2 -0.170 3.791 3.960 0.000 0.000 0.227 242 G HA3 -0.170 3.791 3.960 0.000 0.000 0.227 242 G C 0.080 174.976 174.900 -0.007 0.000 0.986 242 G CA 0.018 45.111 45.100 -0.011 0.000 0.651 242 G HN 0.832 nan 8.290 nan 0.000 0.523 243 V N 1.023 120.934 119.914 -0.004 0.000 2.465 243 V HA 0.533 4.653 4.120 0.000 0.000 0.279 243 V C 0.567 176.658 176.094 -0.005 0.000 1.045 243 V CA -0.350 61.948 62.300 -0.003 0.000 0.938 243 V CB 1.794 33.620 31.823 0.003 0.000 0.986 243 V HN 0.426 nan 8.190 nan 0.000 0.467 244 E N 4.016 124.212 120.200 -0.008 0.000 2.115 244 E HA 0.409 4.759 4.350 0.000 0.000 0.282 244 E C -1.259 175.335 176.600 -0.011 0.000 0.987 244 E CA -0.534 55.861 56.400 -0.008 0.000 0.797 244 E CB 1.495 31.190 29.700 -0.009 0.000 1.086 244 E HN 0.521 nan 8.360 nan 0.000 0.397 245 V N 6.882 126.790 119.914 -0.010 0.000 2.364 245 V HA 0.170 4.290 4.120 0.000 0.000 0.272 245 V C 0.182 176.269 176.094 -0.012 0.000 1.036 245 V CA -0.511 61.780 62.300 -0.016 0.000 0.880 245 V CB 0.776 32.587 31.823 -0.020 0.000 0.991 245 V HN 0.679 nan 8.190 nan 0.000 0.460 246 L N 6.039 127.253 121.223 -0.014 0.000 2.352 246 L HA 0.376 4.716 4.340 0.000 0.000 0.272 246 L C 0.481 177.345 176.870 -0.009 0.000 1.109 246 L CA -0.411 54.428 54.840 -0.001 0.000 0.952 246 L CB -0.072 41.987 42.059 -0.001 0.000 1.314 246 L HN 0.556 nan 8.230 nan 0.000 0.427 247 K N 2.061 122.453 120.400 -0.013 0.000 2.319 247 K HA 0.198 4.518 4.320 0.000 0.000 0.265 247 K C 0.139 176.750 176.600 0.020 0.000 1.000 247 K CA -0.294 55.940 56.287 -0.088 0.000 0.943 247 K CB 0.134 32.573 32.500 -0.100 0.000 0.950 247 K HN 0.217 nan 8.250 nan 0.000 0.485 248 F N -0.488 119.452 119.950 -0.017 0.000 3.090 248 F HA -0.291 4.237 4.527 0.000 0.000 0.282 248 F C -0.253 175.525 175.800 -0.038 0.000 0.923 248 F CA 0.510 58.479 58.000 -0.053 0.000 0.977 248 F CB -2.124 36.849 39.000 -0.045 0.000 0.954 248 F HN 0.288 nan 8.300 nan 0.000 0.695 249 S N -0.450 115.299 115.700 0.081 0.000 2.568 249 S HA 0.800 5.271 4.470 0.000 0.000 0.302 249 S C -0.269 174.360 174.600 0.048 0.000 1.082 249 S CA -0.932 57.305 58.200 0.062 0.000 1.009 249 S CB 2.932 66.157 63.200 0.043 0.000 1.069 249 S HN 0.253 nan 8.310 nan 0.000 0.500 250 Q N 0.897 120.728 119.800 0.052 0.000 2.315 250 Q HA 0.423 4.763 4.340 0.000 0.000 0.273 250 Q C -1.431 174.611 176.000 0.071 0.000 1.053 250 Q CA -0.749 55.093 55.803 0.065 0.000 0.817 250 Q CB 2.397 31.172 28.738 0.062 0.000 1.326 250 Q HN 0.440 nan 8.270 nan 0.000 0.423 251 V N 3.485 123.462 119.914 0.105 0.000 2.439 251 V HA -0.006 4.114 4.120 0.000 0.000 0.271 251 V C 1.291 177.456 176.094 0.119 0.000 1.040 251 V CA 0.485 62.850 62.300 0.109 0.000 1.002 251 V CB 0.856 32.773 31.823 0.156 0.000 1.000 251 V HN 0.732 nan 8.190 nan 0.000 0.477 252 K N 4.491 124.939 120.400 0.081 0.000 2.076 252 K HA 0.010 4.330 4.320 0.000 0.000 0.204 252 K C 0.612 177.258 176.600 0.077 0.000 1.051 252 K CA 1.268 57.596 56.287 0.068 0.000 0.949 252 K CB 0.466 32.993 32.500 0.045 0.000 0.726 252 K HN 0.932 nan 8.250 nan 0.000 0.443 253 E N -1.260 118.988 120.200 0.080 0.000 2.416 253 E HA 0.299 4.649 4.350 0.000 0.000 0.280 253 E C -1.627 175.021 176.600 0.081 0.000 1.055 253 E CA -1.064 55.386 56.400 0.083 0.000 0.825 253 E CB 1.728 31.462 29.700 0.056 0.000 1.312 253 E HN -0.145 nan 8.360 nan 0.000 0.452 254 V N 1.040 121.007 119.914 0.088 0.000 2.656 254 V HA 0.570 4.690 4.120 0.000 0.000 0.307 254 V C -0.765 175.357 176.094 0.047 0.000 1.051 254 V CA -0.781 61.559 62.300 0.067 0.000 0.893 254 V CB 1.833 33.716 31.823 0.100 0.000 0.999 254 V HN 0.619 nan 8.190 nan 0.000 0.426 255 K N 2.169 122.584 120.400 0.025 0.000 2.422 255 K HA 0.574 4.894 4.320 0.000 0.000 0.251 255 K C -1.098 175.506 176.600 0.008 0.000 0.933 255 K CA -1.078 55.220 56.287 0.018 0.000 0.798 255 K CB 2.424 34.933 32.500 0.014 0.000 1.238 255 K HN 0.447 nan 8.250 nan 0.000 0.428 256 K N 2.434 122.839 120.400 0.008 0.000 2.250 256 K HA 0.113 4.434 4.320 0.000 0.000 0.280 256 K C -0.409 176.189 176.600 -0.002 0.000 1.098 256 K CA -0.185 56.102 56.287 0.001 0.000 0.916 256 K CB 0.120 32.622 32.500 0.003 0.000 1.209 256 K HN 0.679 nan 8.250 nan 0.000 0.461 257 T N 0.952 115.502 114.554 -0.007 0.000 2.862 257 T HA 0.226 4.576 4.350 0.000 0.000 0.276 257 T C 1.105 175.799 174.700 -0.009 0.000 0.974 257 T CA -0.646 61.450 62.100 -0.007 0.000 0.966 257 T CB 0.514 69.376 68.868 -0.009 0.000 1.072 257 T HN 0.361 nan 8.240 nan 0.000 0.538 258 L N 0.010 121.227 121.223 -0.009 0.000 2.622 258 L HA 0.228 4.568 4.340 0.000 0.000 0.233 258 L C 1.939 178.801 176.870 -0.013 0.000 1.156 258 L CA 1.073 55.907 54.840 -0.010 0.000 0.866 258 L CB -1.741 40.313 42.059 -0.008 0.000 0.980 258 L HN 0.814 nan 8.230 nan 0.000 0.448 259 S N -2.370 113.321 115.700 -0.015 0.000 2.575 259 S HA 0.701 5.171 4.470 0.000 0.000 0.230 259 S C 0.920 175.506 174.600 -0.023 0.000 1.062 259 S CA 0.188 58.377 58.200 -0.018 0.000 0.913 259 S CB 0.595 63.785 63.200 -0.016 0.000 0.837 259 S HN 0.594 nan 8.310 nan 0.000 0.487 260 G N 0.813 109.599 108.800 -0.024 0.000 2.565 260 G HA2 0.442 4.403 3.960 0.000 0.000 0.142 260 G HA3 0.442 4.403 3.960 0.000 0.000 0.142 260 G C -1.993 172.891 174.900 -0.028 0.000 1.181 260 G CA -0.754 44.328 45.100 -0.030 0.000 1.066 260 G HN 0.274 nan 8.290 nan 0.000 0.530 261 L N 0.485 121.688 121.223 -0.034 0.000 2.333 261 L HA 0.691 5.031 4.340 0.000 0.000 0.269 261 L C -0.530 176.323 176.870 -0.029 0.000 1.010 261 L CA -0.693 54.129 54.840 -0.031 0.000 0.818 261 L CB 2.322 44.354 42.059 -0.045 0.000 1.306 261 L HN 0.640 nan 8.230 nan 0.000 0.430 262 E N 1.521 121.710 120.200 -0.019 0.000 2.207 262 E HA 0.337 4.687 4.350 0.000 0.000 0.250 262 E C -1.552 175.040 176.600 -0.013 0.000 0.890 262 E CA -0.576 55.815 56.400 -0.016 0.000 0.749 262 E CB 1.687 31.382 29.700 -0.008 0.000 1.193 262 E HN 0.286 nan 8.360 nan 0.000 0.423 263 V N 3.545 123.444 119.914 -0.025 0.000 2.432 263 V HA 0.132 4.252 4.120 0.000 0.000 0.271 263 V C 0.317 176.407 176.094 -0.006 0.000 1.046 263 V CA -0.272 62.014 62.300 -0.023 0.000 0.945 263 V CB 1.136 32.927 31.823 -0.054 0.000 0.992 263 V HN 0.567 nan 8.190 nan 0.000 0.471 264 S N 7.622 123.328 115.700 0.011 0.000 2.422 264 S HA 0.772 5.242 4.470 0.000 0.000 0.308 264 S C -0.487 174.127 174.600 0.024 0.000 1.097 264 S CA -0.797 57.412 58.200 0.016 0.000 1.099 264 S CB 0.282 63.495 63.200 0.022 0.000 0.976 264 S HN 0.747 nan 8.310 nan 0.000 0.471 265 M N 3.873 123.484 119.600 0.019 0.000 2.572 265 M HA 0.770 5.250 4.480 0.000 0.000 0.299 265 M C -1.657 174.659 176.300 0.026 0.000 1.205 265 M CA -0.937 54.379 55.300 0.026 0.000 0.876 265 M CB 1.959 34.571 32.600 0.020 0.000 1.728 265 M HN 0.184 nan 8.290 nan 0.000 0.458 266 V N 1.457 121.390 119.914 0.032 0.000 2.427 266 V HA 0.554 4.674 4.120 0.000 0.000 0.286 266 V C -0.308 175.808 176.094 0.036 0.000 1.034 266 V CA -0.343 61.974 62.300 0.028 0.000 0.893 266 V CB 1.658 33.497 31.823 0.027 0.000 0.982 266 V HN 0.986 nan 8.190 nan 0.000 0.452 267 T N 4.314 118.888 114.554 0.034 0.000 2.809 267 T HA 0.606 4.956 4.350 0.000 0.000 0.296 267 T C 0.014 174.734 174.700 0.033 0.000 1.015 267 T CA -0.215 61.916 62.100 0.052 0.000 0.954 267 T CB 1.255 70.154 68.868 0.051 0.000 0.950 267 T HN 0.850 nan 8.240 nan 0.000 0.450 268 A N 3.910 126.752 122.820 0.036 0.000 2.786 268 A HA 0.612 4.932 4.320 0.000 0.000 0.346 268 A C 0.097 177.582 177.584 -0.165 0.000 1.265 268 A CA -0.550 51.463 52.037 -0.040 0.000 0.858 268 A CB 0.106 19.083 19.000 -0.037 0.000 1.118 268 A HN 0.671 nan 8.150 nan 0.000 0.482 269 V N 3.461 123.254 119.914 -0.201 0.000 2.508 269 V HA 0.149 4.269 4.120 0.000 0.000 0.281 269 V C -2.034 173.782 176.094 -0.464 0.000 1.041 269 V CA -1.130 60.891 62.300 -0.464 0.000 1.016 269 V CB 0.842 32.556 31.823 -0.181 0.000 0.984 269 V HN 0.652 nan 8.190 nan 0.000 0.478 270 P HA 0.168 nan 4.420 nan 0.000 0.262 270 P C 0.937 178.109 177.300 -0.213 0.000 1.182 270 P CA 1.520 64.400 63.100 -0.366 0.000 0.761 270 P CB 0.445 31.929 31.700 -0.360 0.000 0.795 271 G N 1.982 110.698 108.800 -0.139 0.000 2.175 271 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 271 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 271 G C 0.244 175.098 174.900 -0.077 0.000 0.982 271 G CA -0.288 44.758 45.100 -0.090 0.000 0.641 271 G HN 0.572 nan 8.290 nan 0.000 0.527 272 R N -0.962 119.482 120.500 -0.094 0.000 2.888 272 R HA 0.751 5.091 4.340 0.000 0.000 0.266 272 R C 0.005 176.268 176.300 -0.061 0.000 1.020 272 R CA -0.959 55.101 56.100 -0.068 0.000 0.963 272 R CB 1.246 31.509 30.300 -0.063 0.000 1.197 272 R HN 0.119 nan 8.270 nan 0.000 0.481 273 L N 2.594 123.793 121.223 -0.041 0.000 2.349 273 L HA 0.354 4.694 4.340 0.000 0.000 0.275 273 L C -1.953 174.900 176.870 -0.029 0.000 1.115 273 L CA -1.889 52.932 54.840 -0.032 0.000 0.820 273 L CB 0.765 42.811 42.059 -0.022 0.000 1.135 273 L HN 0.288 nan 8.230 nan 0.000 0.445 274 P HA 0.001 nan 4.420 nan 0.000 0.264 274 P C -1.090 176.205 177.300 -0.007 0.000 1.183 274 P CA 0.043 63.134 63.100 -0.016 0.000 0.763 274 P CB 0.532 32.225 31.700 -0.012 0.000 0.807 275 V N 4.771 124.685 119.914 -0.000 0.000 2.483 275 V HA 0.312 4.432 4.120 0.000 0.000 0.297 275 V C 0.115 176.214 176.094 0.008 0.000 1.027 275 V CA -0.571 61.731 62.300 0.003 0.000 0.855 275 V CB 1.685 33.511 31.823 0.004 0.000 0.995 275 V HN 0.531 nan 8.190 nan 0.000 0.424 276 M N 3.720 123.325 119.600 0.007 0.000 2.216 276 M HA 0.502 4.982 4.480 0.000 0.000 0.356 276 M C -0.117 176.188 176.300 0.009 0.000 1.205 276 M CA 0.435 55.740 55.300 0.010 0.000 1.122 276 M CB 1.470 34.076 32.600 0.009 0.000 1.571 276 M HN 0.766 nan 8.290 nan 0.000 0.464 277 T N 3.851 118.411 114.554 0.010 0.000 2.903 277 T HA 0.636 4.986 4.350 0.000 0.000 0.299 277 T C -0.566 174.137 174.700 0.004 0.000 1.093 277 T CA -0.865 61.239 62.100 0.006 0.000 1.002 277 T CB 1.978 70.850 68.868 0.007 0.000 1.127 277 T HN 0.450 nan 8.240 nan 0.000 0.488 278 M N 2.539 122.140 119.600 0.001 0.000 2.294 278 M HA 0.541 5.022 4.480 0.000 0.000 0.335 278 M C -0.799 175.497 176.300 -0.008 0.000 1.079 278 M CA -0.838 54.460 55.300 -0.003 0.000 0.982 278 M CB 1.015 33.613 32.600 -0.003 0.000 1.651 278 M HN 0.518 nan 8.290 nan 0.000 0.437 279 I N 6.152 126.714 120.570 -0.014 0.000 2.382 279 I HA 0.404 4.575 4.170 0.000 0.000 0.285 279 I C -2.192 173.910 176.117 -0.024 0.000 1.007 279 I CA -1.454 59.834 61.300 -0.021 0.000 1.142 279 I CB 2.171 40.153 38.000 -0.031 0.000 1.289 279 I HN 0.348 nan 8.210 nan 0.000 0.453 280 P HA 0.334 nan 4.420 nan 0.000 0.292 280 P C -0.844 176.440 177.300 -0.026 0.000 1.304 280 P CA -0.237 62.850 63.100 -0.021 0.000 0.848 280 P CB 1.412 33.103 31.700 -0.015 0.000 1.260 281 D N -2.228 118.157 120.400 -0.025 0.000 2.837 281 D HA -0.102 4.538 4.640 0.000 0.000 0.230 281 D C -0.260 176.018 176.300 -0.037 0.000 1.152 281 D CA 0.667 54.650 54.000 -0.028 0.000 0.736 281 D CB -1.937 38.849 40.800 -0.024 0.000 1.084 281 D HN 0.072 nan 8.370 nan 0.000 0.429 282 V N 1.255 121.142 119.914 -0.044 0.000 2.427 282 V HA 0.035 4.155 4.120 0.000 0.000 0.268 282 V C 1.497 177.553 176.094 -0.063 0.000 1.046 282 V CA -0.086 62.180 62.300 -0.057 0.000 0.970 282 V CB 1.546 33.327 31.823 -0.070 0.000 1.001 282 V HN -0.004 nan 8.190 nan 0.000 0.476 283 D N 2.045 122.404 120.400 -0.068 0.000 2.162 283 D HA 0.007 4.647 4.640 0.000 0.000 0.203 283 D C 0.564 176.810 176.300 -0.089 0.000 0.967 283 D CA 0.932 54.886 54.000 -0.077 0.000 0.840 283 D CB 0.414 41.163 40.800 -0.085 0.000 0.972 283 D HN 0.557 nan 8.370 nan 0.000 0.482 284 C N 1.033 120.277 119.300 -0.094 0.000 2.482 284 C HA 0.636 5.097 4.460 0.000 0.000 0.317 284 C C -1.450 173.458 174.990 -0.136 0.000 1.197 284 C CA -0.889 58.067 59.018 -0.103 0.000 1.432 284 C CB 0.348 28.036 27.740 -0.087 0.000 2.062 284 C HN 0.162 nan 8.230 nan 0.000 0.471 285 L N 6.765 127.876 121.223 -0.186 0.000 2.342 285 L HA 0.711 5.052 4.340 0.000 0.000 0.276 285 L C -1.075 175.560 176.870 -0.392 0.000 0.997 285 L CA -0.143 54.499 54.840 -0.330 0.000 0.838 285 L CB 1.210 43.034 42.059 -0.392 0.000 1.224 285 L HN 0.775 nan 8.230 nan 0.000 0.416 286 L N 4.913 125.928 121.223 -0.347 0.000 2.307 286 L HA 0.544 4.884 4.340 0.000 0.000 0.284 286 L C -1.303 175.420 176.870 -0.246 0.000 1.023 286 L CA -0.198 54.505 54.840 -0.228 0.000 0.810 286 L CB 1.174 43.175 42.059 -0.098 0.000 1.231 286 L HN 0.695 nan 8.230 nan 0.000 0.423 287 W N 5.340 126.628 121.300 -0.020 0.000 2.316 287 W HA 0.522 5.183 4.660 0.000 0.000 0.339 287 W C 0.318 176.815 176.519 -0.037 0.000 1.002 287 W CA -0.731 56.600 57.345 -0.023 0.000 1.465 287 W CB 1.211 30.662 29.460 -0.015 0.000 1.300 287 W HN 0.601 nan 8.180 nan 0.000 0.378 288 A N 4.704 127.625 122.820 0.168 0.000 3.213 288 A HA 0.230 4.550 4.320 0.000 0.000 0.308 288 A C 0.979 178.601 177.584 0.064 0.000 1.177 288 A CA -0.382 51.691 52.037 0.058 0.000 1.010 288 A CB -0.772 18.206 19.000 -0.037 0.000 1.092 288 A HN 0.783 nan 8.150 nan 0.000 0.583 289 I N -3.924 116.718 120.570 0.119 0.000 3.728 289 I HA 0.535 4.706 4.170 0.000 0.000 0.307 289 I C 0.650 176.796 176.117 0.050 0.000 1.276 289 I CA 0.471 61.825 61.300 0.091 0.000 1.285 289 I CB 0.270 38.338 38.000 0.114 0.000 1.038 289 I HN 0.344 nan 8.210 nan 0.000 0.445 290 G N 1.203 110.025 108.800 0.036 0.000 2.336 290 G HA2 0.285 4.245 3.960 0.000 0.000 0.300 290 G HA3 0.285 4.245 3.960 0.000 0.000 0.300 290 G C -1.678 173.243 174.900 0.035 0.000 1.375 290 G CA -1.033 44.088 45.100 0.036 0.000 0.885 290 G HN 0.094 nan 8.290 nan 0.000 0.599 291 R N -0.764 119.769 120.500 0.055 0.000 2.670 291 R HA 0.783 5.124 4.340 0.000 0.000 0.289 291 R C -0.953 175.375 176.300 0.047 0.000 0.965 291 R CA -0.780 55.354 56.100 0.057 0.000 0.899 291 R CB 1.990 32.342 30.300 0.087 0.000 1.173 291 R HN 0.675 nan 8.270 nan 0.000 0.456 292 V N 3.358 123.276 119.914 0.007 0.000 2.815 292 V HA 0.532 4.653 4.120 0.000 0.000 0.314 292 V C -2.319 173.736 176.094 -0.065 0.000 1.064 292 V CA -2.688 59.580 62.300 -0.054 0.000 0.952 292 V CB 2.685 34.478 31.823 -0.051 0.000 1.020 292 V HN 0.548 nan 8.190 nan 0.000 0.439 293 P HA 0.266 nan 4.420 nan 0.000 0.278 293 P C -0.860 176.422 177.300 -0.030 0.000 1.238 293 P CA -0.340 62.705 63.100 -0.091 0.000 0.794 293 P CB 0.391 31.979 31.700 -0.188 0.000 0.955 294 N N 1.368 120.078 118.700 0.017 0.000 3.245 294 N HA 0.040 4.780 4.740 0.000 0.000 0.296 294 N C 0.699 176.242 175.510 0.054 0.000 1.254 294 N CA 0.284 53.360 53.050 0.043 0.000 1.190 294 N CB -0.265 38.260 38.487 0.063 0.000 1.460 294 N HN 0.451 nan 8.380 nan 0.000 0.538 295 T N -3.321 111.256 114.554 0.038 0.000 2.978 295 T HA 0.080 4.430 4.350 0.000 0.000 0.248 295 T C 1.708 176.448 174.700 0.067 0.000 1.018 295 T CA 0.046 62.178 62.100 0.055 0.000 1.026 295 T CB 0.502 69.389 68.868 0.031 0.000 1.032 295 T HN 0.147 nan 8.240 nan 0.000 0.485 296 K N 1.636 122.065 120.400 0.049 0.000 2.013 296 K HA -0.247 4.073 4.320 0.000 0.000 0.225 296 K C 1.280 177.928 176.600 0.081 0.000 1.056 296 K CA 2.500 58.816 56.287 0.050 0.000 0.971 296 K CB -0.518 32.001 32.500 0.032 0.000 0.731 296 K HN 0.333 nan 8.250 nan 0.000 0.450 297 D N 0.502 120.969 120.400 0.112 0.000 2.352 297 D HA -0.046 4.594 4.640 0.000 0.000 0.232 297 D C 1.417 177.864 176.300 0.246 0.000 1.055 297 D CA 0.410 54.511 54.000 0.167 0.000 0.891 297 D CB 0.136 41.014 40.800 0.130 0.000 0.897 297 D HN 0.325 nan 8.370 nan 0.000 0.529 298 L N 0.213 121.547 121.223 0.185 0.000 2.552 298 L HA -0.046 4.294 4.340 0.000 0.000 0.227 298 L C 0.445 177.480 176.870 0.274 0.000 1.146 298 L CA 0.116 55.070 54.840 0.191 0.000 0.858 298 L CB -0.176 42.039 42.059 0.260 0.000 0.969 298 L HN -0.150 nan 8.230 nan 0.000 0.451 299 S N 0.148 115.960 115.700 0.187 0.000 3.572 299 S HA -0.169 4.302 4.470 0.000 0.000 0.394 299 S C 1.124 175.815 174.600 0.152 0.000 0.923 299 S CA 0.083 58.375 58.200 0.152 0.000 1.291 299 S CB -1.530 61.758 63.200 0.146 0.000 0.914 299 S HN 0.343 nan 8.310 nan 0.000 0.545 300 L N 1.205 122.470 121.223 0.071 0.000 2.156 300 L HA -0.129 4.211 4.340 0.000 0.000 0.208 300 L C 2.442 179.260 176.870 -0.088 0.000 1.095 300 L CA 1.501 56.292 54.840 -0.082 0.000 0.770 300 L CB -0.548 41.467 42.059 -0.074 0.000 0.914 300 L HN 0.713 nan 8.230 nan 0.000 0.439 301 N N 0.035 118.720 118.700 -0.025 0.000 2.443 301 N HA -0.194 4.547 4.740 0.000 0.000 0.184 301 N C 1.334 176.832 175.510 -0.020 0.000 1.037 301 N CA 0.754 53.790 53.050 -0.023 0.000 0.896 301 N CB -0.234 38.251 38.487 -0.003 0.000 0.959 301 N HN 0.339 nan 8.380 nan 0.000 0.442 302 K N 0.985 121.384 120.400 -0.002 0.000 2.147 302 K HA 0.042 4.362 4.320 0.000 0.000 0.205 302 K C 1.907 178.495 176.600 -0.020 0.000 1.049 302 K CA 0.628 56.922 56.287 0.013 0.000 0.936 302 K CB -0.046 32.492 32.500 0.064 0.000 0.722 302 K HN 0.383 nan 8.250 nan 0.000 0.446 303 L N -0.955 120.221 121.223 -0.077 0.000 2.664 303 L HA 0.211 4.551 4.340 0.000 0.000 0.233 303 L C 0.857 177.664 176.870 -0.105 0.000 1.113 303 L CA 0.260 55.037 54.840 -0.106 0.000 0.896 303 L CB 0.201 42.141 42.059 -0.198 0.000 1.163 303 L HN 0.281 nan 8.230 nan 0.000 0.497 304 G N 1.663 110.406 108.800 -0.094 0.000 2.160 304 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 304 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 304 G C 0.165 175.007 174.900 -0.097 0.000 1.022 304 G CA -0.292 44.762 45.100 -0.076 0.000 0.741 304 G HN 0.286 nan 8.290 nan 0.000 0.508 305 I N 1.174 121.657 120.570 -0.146 0.000 2.578 305 I HA 0.075 4.245 4.170 0.000 0.000 0.286 305 I C 1.209 177.267 176.117 -0.097 0.000 1.126 305 I CA 0.079 61.282 61.300 -0.161 0.000 1.380 305 I CB 0.722 38.560 38.000 -0.270 0.000 1.408 305 I HN 0.351 nan 8.210 nan 0.000 0.532 306 Q N 5.958 125.717 119.800 -0.068 0.000 2.361 306 Q HA 0.163 4.503 4.340 0.000 0.000 0.276 306 Q C -0.227 175.759 176.000 -0.023 0.000 1.022 306 Q CA 0.227 56.008 55.803 -0.038 0.000 0.898 306 Q CB 0.800 29.522 28.738 -0.028 0.000 1.246 306 Q HN 0.795 nan 8.270 nan 0.000 0.410 307 T N -0.134 114.416 114.554 -0.007 0.000 2.778 307 T HA 0.417 4.767 4.350 0.000 0.000 0.293 307 T C -0.847 173.867 174.700 0.024 0.000 1.144 307 T CA -0.930 61.179 62.100 0.015 0.000 1.010 307 T CB 1.270 70.145 68.868 0.012 0.000 1.325 307 T HN 0.682 nan 8.240 nan 0.000 0.515 308 D N -0.690 119.740 120.400 0.050 0.000 2.539 308 D HA 0.198 4.838 4.640 0.000 0.000 0.276 308 D C 0.947 177.272 176.300 0.043 0.000 1.206 308 D CA -0.513 53.518 54.000 0.052 0.000 1.081 308 D CB 0.150 41.000 40.800 0.082 0.000 1.142 308 D HN 0.737 nan 8.370 nan 0.000 0.595 309 D N -0.330 120.095 120.400 0.041 0.000 2.178 309 D HA -0.216 4.424 4.640 0.000 0.000 0.201 309 D C 0.739 177.055 176.300 0.025 0.000 0.980 309 D CA 0.910 54.927 54.000 0.027 0.000 0.842 309 D CB -0.042 40.772 40.800 0.024 0.000 0.948 309 D HN 0.366 nan 8.370 nan 0.000 0.472 310 K N -0.375 120.055 120.400 0.051 0.000 2.387 310 K HA 0.255 4.575 4.320 0.000 0.000 0.198 310 K C 1.164 177.699 176.600 -0.107 0.000 1.022 310 K CA 0.406 56.696 56.287 0.004 0.000 1.128 310 K CB 0.760 33.302 32.500 0.070 0.000 0.853 310 K HN 0.308 nan 8.250 nan 0.000 0.523 311 G N 1.403 110.171 108.800 -0.053 0.000 2.176 311 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 311 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 311 G C -0.072 174.778 174.900 -0.083 0.000 0.979 311 G CA 0.147 45.201 45.100 -0.077 0.000 0.641 311 G HN 0.472 nan 8.290 nan 0.000 0.530 312 H N -0.394 118.684 119.070 0.014 0.000 2.801 312 H HA 0.542 5.098 4.556 0.000 0.000 0.377 312 H C 0.979 176.313 175.328 0.010 0.000 1.304 312 H CA 0.597 56.654 56.048 0.016 0.000 1.451 312 H CB 0.570 30.339 29.762 0.011 0.000 1.474 312 H HN 0.256 nan 8.280 nan 0.000 0.620 313 I N 2.336 122.997 120.570 0.152 0.000 2.330 313 I HA 0.091 4.261 4.170 0.000 0.000 0.289 313 I C -0.251 175.900 176.117 0.057 0.000 1.001 313 I CA -0.497 60.849 61.300 0.075 0.000 1.193 313 I CB 0.823 38.857 38.000 0.057 0.000 1.345 313 I HN 0.288 nan 8.210 nan 0.000 0.461 314 I N 7.673 128.263 120.570 0.032 0.000 2.587 314 I HA 0.101 4.271 4.170 0.000 0.000 0.284 314 I C 0.380 176.506 176.117 0.014 0.000 1.134 314 I CA 0.333 61.641 61.300 0.013 0.000 1.410 314 I CB 0.145 38.148 38.000 0.005 0.000 1.392 314 I HN 0.311 nan 8.210 nan 0.000 0.545 315 V N 3.620 123.540 119.914 0.010 0.000 3.141 315 V HA 0.735 4.856 4.120 0.000 0.000 0.312 315 V C -0.499 175.607 176.094 0.020 0.000 1.157 315 V CA -0.905 61.416 62.300 0.035 0.000 1.041 315 V CB 2.248 34.107 31.823 0.061 0.000 1.071 315 V HN 0.704 nan 8.190 nan 0.000 0.441 316 D N 0.234 120.671 120.400 0.062 0.000 2.560 316 D HA 0.328 4.968 4.640 0.000 0.000 0.277 316 D C 0.742 177.035 176.300 -0.011 0.000 1.194 316 D CA -0.059 53.968 54.000 0.044 0.000 1.092 316 D CB 0.500 41.369 40.800 0.115 0.000 1.169 316 D HN 0.577 nan 8.370 nan 0.000 0.607 317 E N -1.180 118.951 120.200 -0.113 0.000 2.209 317 E HA -0.047 4.303 4.350 0.000 0.000 0.196 317 E C 0.609 176.951 176.600 -0.431 0.000 0.993 317 E CA 1.077 57.259 56.400 -0.363 0.000 0.819 317 E CB -0.434 28.855 29.700 -0.684 0.000 0.745 317 E HN 0.390 nan 8.360 nan 0.000 0.477 318 F N 0.385 120.384 119.950 0.082 0.000 2.684 318 F HA 0.223 4.750 4.527 0.000 0.000 0.298 318 F C 0.406 176.276 175.800 0.117 0.000 1.120 318 F CA -0.366 57.686 58.000 0.086 0.000 1.332 318 F CB 0.328 39.369 39.000 0.069 0.000 0.986 318 F HN -0.250 nan 8.300 nan 0.000 0.524 319 Q N -1.266 118.677 119.800 0.237 0.000 2.348 319 Q HA -0.236 4.104 4.340 0.000 0.000 0.221 319 Q C -0.635 175.552 176.000 0.311 0.000 0.735 319 Q CA 0.580 56.525 55.803 0.237 0.000 1.351 319 Q CB -2.236 26.642 28.738 0.235 0.000 1.640 319 Q HN 0.429 nan 8.270 nan 0.000 0.667 320 N N 1.858 120.753 118.700 0.325 0.000 2.518 320 N HA 0.140 4.880 4.740 0.000 0.000 0.266 320 N C 0.850 176.436 175.510 0.127 0.000 1.196 320 N CA 0.916 54.139 53.050 0.289 0.000 0.947 320 N CB 0.843 39.481 38.487 0.252 0.000 1.098 320 N HN 0.388 nan 8.380 nan 0.000 0.450 321 T N -1.272 113.296 114.554 0.024 0.000 2.865 321 T HA 0.147 4.498 4.350 0.000 0.000 0.302 321 T C 1.334 176.019 174.700 -0.026 0.000 1.078 321 T CA -0.639 61.449 62.100 -0.021 0.000 0.942 321 T CB 0.390 69.204 68.868 -0.090 0.000 1.387 321 T HN 0.527 nan 8.240 nan 0.000 0.557 322 N N -0.576 118.098 118.700 -0.044 0.000 2.446 322 N HA -0.007 4.733 4.740 0.000 0.000 0.179 322 N C 0.192 175.669 175.510 -0.055 0.000 1.054 322 N CA 0.057 53.086 53.050 -0.035 0.000 0.905 322 N CB -0.410 38.058 38.487 -0.032 0.000 0.973 322 N HN 0.349 nan 8.380 nan 0.000 0.448 323 V N 1.858 121.715 119.914 -0.094 0.000 2.461 323 V HA 0.110 4.230 4.120 0.000 0.000 0.275 323 V C 0.237 176.255 176.094 -0.128 0.000 1.047 323 V CA -0.627 61.605 62.300 -0.114 0.000 0.955 323 V CB 0.837 32.563 31.823 -0.163 0.000 0.988 323 V HN 0.065 nan 8.190 nan 0.000 0.471 324 K N 3.494 123.840 120.400 -0.091 0.000 2.416 324 K HA 0.478 4.799 4.320 0.000 0.000 0.283 324 K C 1.074 177.598 176.600 -0.127 0.000 1.037 324 K CA 1.013 57.251 56.287 -0.082 0.000 0.995 324 K CB 0.502 32.978 32.500 -0.040 0.000 0.938 324 K HN 1.003 nan 8.250 nan 0.000 0.475 325 G N 2.315 111.003 108.800 -0.186 0.000 2.195 325 G HA2 -0.217 3.743 3.960 0.000 0.000 0.224 325 G HA3 -0.217 3.743 3.960 0.000 0.000 0.224 325 G C 0.023 174.623 174.900 -0.500 0.000 0.990 325 G CA -0.403 44.569 45.100 -0.213 0.000 0.639 325 G HN 0.485 nan 8.290 nan 0.000 0.514 326 I N 0.624 120.785 120.570 -0.682 0.000 2.474 326 I HA 0.665 4.836 4.170 0.000 0.000 0.294 326 I C -0.147 175.456 176.117 -0.856 0.000 1.005 326 I CA -1.261 59.653 61.300 -0.645 0.000 1.113 326 I CB 1.527 39.352 38.000 -0.293 0.000 1.289 326 I HN 0.058 nan 8.210 nan 0.000 0.436 327 Y N 3.604 123.974 120.300 0.116 0.000 2.665 327 Y HA 0.878 5.429 4.550 0.000 0.000 0.336 327 Y C -0.045 175.914 175.900 0.099 0.000 1.085 327 Y CA -1.262 56.906 58.100 0.114 0.000 1.096 327 Y CB 1.664 40.216 38.460 0.153 0.000 1.301 327 Y HN 0.566 nan 8.280 nan 0.000 0.493 328 A N 0.563 123.539 122.820 0.260 0.000 2.540 328 A HA 0.802 5.122 4.320 0.000 0.000 0.297 328 A C -1.586 176.099 177.584 0.168 0.000 1.056 328 A CA -0.470 51.671 52.037 0.172 0.000 0.700 328 A CB 1.183 20.252 19.000 0.116 0.000 1.280 328 A HN 1.307 nan 8.150 nan 0.000 0.398 329 V N -0.745 119.254 119.914 0.142 0.000 3.114 329 V HA 1.017 5.137 4.120 0.000 0.000 0.308 329 V C 0.349 176.512 176.094 0.115 0.000 1.168 329 V CA 0.245 62.628 62.300 0.139 0.000 1.015 329 V CB 0.972 32.879 31.823 0.141 0.000 1.050 329 V HN 2.997 nan 8.190 nan 0.000 0.433 330 G N 2.113 110.988 108.800 0.125 0.000 2.627 330 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 330 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 330 G C -0.090 174.878 174.900 0.114 0.000 1.331 330 G CA 0.473 45.638 45.100 0.108 0.000 0.891 330 G HN 1.079 nan 8.290 nan 0.000 0.539 331 D N -0.729 119.736 120.400 0.108 0.000 2.158 331 D HA -0.107 4.533 4.640 0.000 0.000 0.197 331 D C 2.546 178.940 176.300 0.156 0.000 0.995 331 D CA 1.577 55.652 54.000 0.126 0.000 0.846 331 D CB -0.330 40.539 40.800 0.115 0.000 0.941 331 D HN 0.611 nan 8.370 nan 0.000 0.456 332 V N 0.120 120.112 119.914 0.131 0.000 2.546 332 V HA -0.299 3.821 4.120 0.000 0.000 0.254 332 V C 2.057 178.267 176.094 0.194 0.000 1.076 332 V CA 1.630 64.013 62.300 0.138 0.000 1.087 332 V CB -0.298 31.584 31.823 0.097 0.000 0.674 332 V HN 0.338 nan 8.190 nan 0.000 0.470 333 C N 0.160 119.551 119.300 0.151 0.000 2.514 333 C HA 0.362 4.822 4.460 0.000 0.000 0.271 333 C C 2.102 177.097 174.990 0.008 0.000 1.399 333 C CA 0.430 59.508 59.018 0.100 0.000 1.765 333 C CB -0.946 26.825 27.740 0.052 0.000 1.893 333 C HN 0.918 nan 8.230 nan 0.000 0.531 334 G N 0.806 109.633 108.800 0.044 0.000 2.176 334 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 334 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 334 G C -0.041 174.751 174.900 -0.180 0.000 0.979 334 G CA 0.640 45.587 45.100 -0.256 0.000 0.641 334 G HN 0.603 nan 8.290 nan 0.000 0.530 335 K N 0.173 120.525 120.400 -0.080 0.000 2.221 335 K HA 0.718 5.038 4.320 0.000 0.000 0.258 335 K C 0.735 177.377 176.600 0.070 0.000 0.944 335 K CA 0.323 56.572 56.287 -0.064 0.000 0.823 335 K CB 1.314 33.695 32.500 -0.198 0.000 1.113 335 K HN 1.709 nan 8.250 nan 0.000 0.431 336 A N 4.392 127.263 122.820 0.084 0.000 2.203 336 A HA -0.146 4.174 4.320 0.000 0.000 0.279 336 A C -0.189 177.465 177.584 0.117 0.000 1.396 336 A CA 0.541 52.653 52.037 0.126 0.000 0.747 336 A CB -1.914 17.230 19.000 0.239 0.000 1.151 336 A HN 0.711 nan 8.150 nan 0.000 0.345 337 L N 0.995 122.282 121.223 0.107 0.000 2.449 337 L HA 0.268 4.608 4.340 0.000 0.000 0.266 337 L C 0.241 177.179 176.870 0.113 0.000 1.321 337 L CA 0.444 55.359 54.840 0.124 0.000 1.194 337 L CB -0.792 41.360 42.059 0.155 0.000 1.384 337 L HN 0.554 nan 8.230 nan 0.000 0.438 338 L N 0.314 121.584 121.223 0.078 0.000 2.409 338 L HA 0.341 4.682 4.340 0.000 0.000 0.262 338 L C 1.183 178.080 176.870 0.045 0.000 0.992 338 L CA -0.490 54.376 54.840 0.044 0.000 0.817 338 L CB 2.215 44.273 42.059 -0.001 0.000 1.350 338 L HN 0.104 nan 8.230 nan 0.000 0.411 339 T N 0.857 115.435 114.554 0.040 0.000 2.622 339 T HA -0.088 4.262 4.350 0.000 0.000 0.266 339 T C -1.134 173.583 174.700 0.029 0.000 1.047 339 T CA 1.830 63.951 62.100 0.036 0.000 1.159 339 T CB -0.601 68.287 68.868 0.033 0.000 0.863 339 T HN 0.474 nan 8.240 nan 0.000 0.422 340 P HA -0.026 nan 4.420 nan 0.000 0.218 340 P C 1.403 178.696 177.300 -0.011 0.000 1.146 340 P CA 0.613 63.718 63.100 0.008 0.000 0.813 340 P CB -0.147 31.552 31.700 -0.002 0.000 0.778 341 V N -0.310 119.595 119.914 -0.014 0.000 2.407 341 V HA -0.148 3.972 4.120 0.000 0.000 0.245 341 V C 2.432 178.527 176.094 0.001 0.000 1.041 341 V CA 1.931 64.204 62.300 -0.044 0.000 1.040 341 V CB -1.658 30.158 31.823 -0.011 0.000 0.671 341 V HN 0.088 nan 8.190 nan 0.000 0.455 342 A N 0.345 123.190 122.820 0.043 0.000 1.865 342 A HA -0.200 4.120 4.320 0.000 0.000 0.217 342 A C 2.214 179.829 177.584 0.052 0.000 1.191 342 A CA 2.064 54.138 52.037 0.062 0.000 0.623 342 A CB -0.619 18.416 19.000 0.057 0.000 0.826 342 A HN 0.447 nan 8.150 nan 0.000 0.444 343 I N -0.270 120.327 120.570 0.045 0.000 2.091 343 I HA -0.374 3.796 4.170 0.000 0.000 0.239 343 I C 3.018 179.166 176.117 0.052 0.000 1.061 343 I CA 1.442 62.777 61.300 0.059 0.000 1.317 343 I CB -0.447 37.591 38.000 0.063 0.000 1.031 343 I HN 0.395 nan 8.210 nan 0.000 0.401 344 A N 0.395 123.225 122.820 0.016 0.000 1.978 344 A HA -0.200 4.120 4.320 0.000 0.000 0.220 344 A C 2.421 180.006 177.584 0.002 0.000 1.170 344 A CA 2.067 54.100 52.037 -0.006 0.000 0.636 344 A CB -0.754 18.206 19.000 -0.066 0.000 0.810 344 A HN 0.518 nan 8.150 nan 0.000 0.448 345 A N -0.972 121.852 122.820 0.006 0.000 2.016 345 A HA 0.297 4.617 4.320 0.000 0.000 0.217 345 A C 2.278 179.913 177.584 0.085 0.000 1.162 345 A CA 1.449 53.516 52.037 0.049 0.000 0.662 345 A CB -0.946 18.113 19.000 0.099 0.000 0.812 345 A HN 0.650 nan 8.150 nan 0.000 0.450 346 G N -0.246 108.606 108.800 0.087 0.000 2.403 346 G HA2 -0.169 3.792 3.960 0.000 0.000 0.216 346 G HA3 -0.169 3.792 3.960 0.000 0.000 0.216 346 G C 1.691 176.653 174.900 0.104 0.000 1.154 346 G CA 0.849 46.011 45.100 0.104 0.000 0.784 346 G HN 0.554 nan 8.290 nan 0.000 0.538 347 R N 0.527 121.090 120.500 0.104 0.000 2.070 347 R HA -0.046 4.295 4.340 0.000 0.000 0.233 347 R C 2.355 178.753 176.300 0.164 0.000 1.137 347 R CA 1.418 57.596 56.100 0.130 0.000 0.945 347 R CB -0.257 30.126 30.300 0.138 0.000 0.845 347 R HN 0.093 nan 8.270 nan 0.000 0.430 348 K N 0.631 121.113 120.400 0.136 0.000 2.097 348 K HA -0.161 4.159 4.320 0.000 0.000 0.206 348 K C 2.109 178.766 176.600 0.094 0.000 1.049 348 K CA 0.855 57.223 56.287 0.136 0.000 0.933 348 K CB -0.378 32.174 32.500 0.087 0.000 0.717 348 K HN 0.199 nan 8.250 nan 0.000 0.442 349 L N 1.317 122.571 121.223 0.052 0.000 1.994 349 L HA -0.116 4.224 4.340 0.000 0.000 0.208 349 L C 2.287 179.075 176.870 -0.138 0.000 1.071 349 L CA 1.969 56.783 54.840 -0.042 0.000 0.745 349 L CB -0.982 41.063 42.059 -0.024 0.000 0.892 349 L HN 0.138 nan 8.230 nan 0.000 0.431 350 A N -1.450 121.320 122.820 -0.082 0.000 1.917 350 A HA -0.276 4.045 4.320 0.000 0.000 0.219 350 A C 2.224 179.703 177.584 -0.176 0.000 1.182 350 A CA 1.912 53.874 52.037 -0.124 0.000 0.633 350 A CB -1.010 17.914 19.000 -0.128 0.000 0.819 350 A HN 0.692 nan 8.150 nan 0.000 0.448 351 H N -1.256 117.777 119.070 -0.061 0.000 2.457 351 H HA -0.046 4.510 4.556 0.000 0.000 0.294 351 H C 2.265 177.500 175.328 -0.156 0.000 1.064 351 H CA 1.595 57.598 56.048 -0.075 0.000 1.330 351 H CB -0.042 29.703 29.762 -0.028 0.000 1.395 351 H HN 0.586 nan 8.280 nan 0.000 0.541 352 R N 0.618 121.067 120.500 -0.086 0.000 2.055 352 R HA -0.026 4.314 4.340 0.000 0.000 0.226 352 R C 2.342 178.405 176.300 -0.395 0.000 1.135 352 R CA 0.631 56.631 56.100 -0.167 0.000 0.959 352 R CB -0.014 30.217 30.300 -0.115 0.000 0.854 352 R HN 0.163 nan 8.270 nan 0.000 0.431 353 L N -0.510 120.339 121.223 -0.623 0.000 2.072 353 L HA -0.062 4.279 4.340 0.000 0.000 0.205 353 L C 1.918 177.941 176.870 -1.412 0.000 1.079 353 L CA 1.130 55.325 54.840 -1.076 0.000 0.752 353 L CB -0.292 40.817 42.059 -1.584 0.000 0.906 353 L HN 0.174 nan 8.230 nan 0.000 0.436 354 F N -0.649 118.889 119.950 -0.686 0.000 2.582 354 F HA 0.020 4.547 4.527 0.000 0.000 0.290 354 F C 2.370 177.775 175.800 -0.659 0.000 1.115 354 F CA 0.389 57.990 58.000 -0.664 0.000 1.445 354 F CB -0.072 38.647 39.000 -0.467 0.000 1.126 354 F HN 0.006 nan 8.300 nan 0.000 0.574 355 E N -1.330 118.667 120.200 -0.338 0.000 2.474 355 E HA -0.026 4.324 4.350 0.000 0.000 0.195 355 E C -0.143 176.431 176.600 -0.043 0.000 1.039 355 E CA 0.165 56.513 56.400 -0.087 0.000 0.881 355 E CB -0.025 29.754 29.700 0.132 0.000 0.970 355 E HN 0.331 nan 8.360 nan 0.000 0.486 356 Y N -1.051 119.226 120.300 -0.037 0.000 4.668 356 Y HA -0.276 4.274 4.550 0.000 0.000 0.234 356 Y C -0.298 175.581 175.900 -0.036 0.000 1.056 356 Y CA 0.769 58.837 58.100 -0.053 0.000 2.025 356 Y CB -2.160 36.281 38.460 -0.033 0.000 1.613 356 Y HN 0.021 nan 8.280 nan 0.000 0.653 357 K N 1.944 122.362 120.400 0.031 0.000 2.095 357 K HA 0.049 4.369 4.320 0.000 0.000 0.258 357 K C 0.951 177.557 176.600 0.010 0.000 1.120 357 K CA 0.023 56.333 56.287 0.038 0.000 1.026 357 K CB 0.082 32.606 32.500 0.040 0.000 1.256 357 K HN 0.438 nan 8.250 nan 0.000 0.360 358 E N 1.243 121.444 120.200 0.002 0.000 2.233 358 E HA -0.224 4.126 4.350 0.000 0.000 0.199 358 E C 0.271 176.825 176.600 -0.076 0.000 1.004 358 E CA 1.457 57.817 56.400 -0.066 0.000 0.819 358 E CB 0.037 29.708 29.700 -0.048 0.000 0.738 358 E HN 0.632 nan 8.360 nan 0.000 0.478 359 D N -0.407 120.032 120.400 0.065 0.000 2.559 359 D HA 0.019 4.660 4.640 0.000 0.000 0.234 359 D C -0.241 176.214 176.300 0.259 0.000 1.226 359 D CA -0.249 53.893 54.000 0.237 0.000 0.830 359 D CB 0.356 41.262 40.800 0.177 0.000 1.028 359 D HN -0.167 nan 8.370 nan 0.000 0.492 360 S N 1.010 116.829 115.700 0.199 0.000 2.422 360 S HA 0.414 4.884 4.470 0.000 0.000 0.283 360 S C -0.248 174.489 174.600 0.228 0.000 1.163 360 S CA -0.561 57.730 58.200 0.152 0.000 1.054 360 S CB -0.108 63.151 63.200 0.099 0.000 0.967 360 S HN 0.415 nan 8.310 nan 0.000 0.499 361 K N 3.141 123.627 120.400 0.143 0.000 2.575 361 K HA 0.497 4.817 4.320 0.000 0.000 0.279 361 K C -1.663 174.944 176.600 0.011 0.000 0.969 361 K CA -1.161 55.173 56.287 0.079 0.000 0.868 361 K CB 0.669 33.111 32.500 -0.096 0.000 1.457 361 K HN 0.415 nan 8.250 nan 0.000 0.426 362 L N 1.713 122.934 121.223 -0.003 0.000 2.331 362 L HA 0.294 4.634 4.340 0.000 0.000 0.278 362 L C -0.687 176.125 176.870 -0.098 0.000 1.106 362 L CA 0.320 55.089 54.840 -0.118 0.000 0.824 362 L CB 0.952 42.819 42.059 -0.319 0.000 1.142 362 L HN 0.710 nan 8.230 nan 0.000 0.443 363 D N 3.409 123.740 120.400 -0.115 0.000 2.365 363 D HA 0.049 4.689 4.640 0.000 0.000 0.237 363 D C -0.108 176.137 176.300 -0.091 0.000 1.190 363 D CA 0.129 54.105 54.000 -0.039 0.000 0.867 363 D CB 0.353 41.133 40.800 -0.032 0.000 1.050 363 D HN 0.473 nan 8.370 nan 0.000 0.491 364 Y N 2.167 122.444 120.300 -0.037 0.000 2.465 364 Y HA 0.142 4.692 4.550 0.000 0.000 0.311 364 Y C 0.463 176.347 175.900 -0.028 0.000 1.204 364 Y CA -0.079 58.002 58.100 -0.032 0.000 1.272 364 Y CB -0.487 37.950 38.460 -0.038 0.000 1.083 364 Y HN 0.239 nan 8.280 nan 0.000 0.508 365 N N 0.195 118.937 118.700 0.070 0.000 2.361 365 N HA 0.194 4.934 4.740 0.000 0.000 0.302 365 N C -0.613 174.907 175.510 0.017 0.000 1.074 365 N CA -0.737 52.340 53.050 0.045 0.000 0.850 365 N CB 0.729 39.241 38.487 0.042 0.000 1.228 365 N HN 0.164 nan 8.380 nan 0.000 0.491 366 N N 0.279 118.988 118.700 0.014 0.000 2.783 366 N HA -0.168 4.572 4.740 0.000 0.000 0.247 366 N C -1.204 174.299 175.510 -0.012 0.000 1.089 366 N CA 0.161 53.214 53.050 0.005 0.000 0.690 366 N CB -1.093 37.403 38.487 0.016 0.000 0.991 366 N HN 0.496 nan 8.380 nan 0.000 0.552 367 I N 1.655 122.212 120.570 -0.022 0.000 2.371 367 I HA 0.263 4.434 4.170 0.000 0.000 0.290 367 I C -1.599 174.496 176.117 -0.037 0.000 1.028 367 I CA -1.637 59.639 61.300 -0.040 0.000 1.345 367 I CB 0.754 38.728 38.000 -0.043 0.000 1.407 367 I HN -0.054 nan 8.210 nan 0.000 0.501 368 P HA 0.232 nan 4.420 nan 0.000 0.286 368 P C -0.791 176.477 177.300 -0.052 0.000 1.261 368 P CA -0.330 62.752 63.100 -0.031 0.000 0.821 368 P CB 1.883 33.575 31.700 -0.013 0.000 1.013 369 T N 0.627 115.145 114.554 -0.060 0.000 2.956 369 T HA 0.452 4.802 4.350 0.000 0.000 0.312 369 T C -1.624 173.013 174.700 -0.105 0.000 1.151 369 T CA -0.443 61.601 62.100 -0.093 0.000 1.024 369 T CB 0.991 69.798 68.868 -0.103 0.000 1.140 369 T HN 0.105 nan 8.240 nan 0.000 0.473 370 V N 4.629 124.411 119.914 -0.220 0.000 2.588 370 V HA 0.661 4.781 4.120 0.000 0.000 0.304 370 V C -0.375 175.381 176.094 -0.563 0.000 1.042 370 V CA -0.683 61.379 62.300 -0.396 0.000 0.877 370 V CB 2.053 33.531 31.823 -0.574 0.000 0.996 370 V HN 0.825 nan 8.190 nan 0.000 0.425 371 V N 4.857 124.470 119.914 -0.502 0.000 2.435 371 V HA 0.441 4.561 4.120 0.000 0.000 0.290 371 V C -0.450 175.276 176.094 -0.614 0.000 1.030 371 V CA -0.382 61.677 62.300 -0.401 0.000 0.881 371 V CB 1.658 33.362 31.823 -0.197 0.000 0.983 371 V HN 0.743 nan 8.190 nan 0.000 0.445 372 F N 3.486 123.273 119.950 -0.272 0.000 2.660 372 F HA 0.277 4.804 4.527 0.000 0.000 0.342 372 F C 1.305 177.003 175.800 -0.170 0.000 1.195 372 F CA -0.306 57.356 58.000 -0.562 0.000 1.300 372 F CB -0.071 38.244 39.000 -1.143 0.000 1.616 372 F HN 0.551 nan 8.300 nan 0.000 0.592 373 S N -1.082 114.637 115.700 0.032 0.000 2.694 373 S HA 0.417 4.888 4.470 0.000 0.000 0.278 373 S C -0.359 174.301 174.600 0.100 0.000 1.152 373 S CA -0.735 57.534 58.200 0.116 0.000 1.010 373 S CB 0.876 64.104 63.200 0.047 0.000 1.104 373 S HN 0.364 nan 8.310 nan 0.000 0.547 374 H N 1.796 121.001 119.070 0.223 0.000 2.792 374 H HA 0.432 4.988 4.556 0.000 0.000 0.298 374 H C -2.348 173.050 175.328 0.117 0.000 1.042 374 H CA -1.406 54.748 56.048 0.177 0.000 1.300 374 H CB 1.111 30.917 29.762 0.074 0.000 1.431 374 H HN 0.556 nan 8.280 nan 0.000 0.496 375 P HA 0.149 nan 4.420 nan 0.000 0.275 375 P C -2.744 174.645 177.300 0.148 0.000 1.266 375 P CA -1.668 61.549 63.100 0.196 0.000 0.793 375 P CB 0.564 32.365 31.700 0.168 0.000 1.074 376 P HA 0.267 nan 4.420 nan 0.000 0.275 376 P C -0.313 176.952 177.300 -0.057 0.000 1.228 376 P CA 0.137 63.237 63.100 -0.000 0.000 0.786 376 P CB 0.678 32.362 31.700 -0.028 0.000 0.927 377 I N 1.256 121.740 120.570 -0.143 0.000 2.437 377 I HA 0.554 4.724 4.170 0.000 0.000 0.298 377 I C 0.935 176.993 176.117 -0.098 0.000 0.984 377 I CA -0.206 61.044 61.300 -0.082 0.000 1.214 377 I CB 1.738 39.683 38.000 -0.091 0.000 1.365 377 I HN 0.377 nan 8.210 nan 0.000 0.469 378 G N 2.452 111.247 108.800 -0.008 0.000 2.591 378 G HA2 0.645 4.605 3.960 0.000 0.000 0.306 378 G HA3 0.645 4.605 3.960 0.000 0.000 0.306 378 G C -1.230 173.709 174.900 0.066 0.000 1.334 378 G CA -0.382 44.716 45.100 -0.004 0.000 0.981 378 G HN 0.518 nan 8.290 nan 0.000 0.491 379 T N -0.959 113.628 114.554 0.055 0.000 2.885 379 T HA 0.642 4.993 4.350 0.000 0.000 0.322 379 T C -1.923 172.771 174.700 -0.010 0.000 1.387 379 T CA -0.406 61.732 62.100 0.064 0.000 1.041 379 T CB 1.910 70.910 68.868 0.220 0.000 1.287 379 T HN 1.478 nan 8.240 nan 0.000 0.491 380 V N 3.152 123.021 119.914 -0.074 0.000 2.950 380 V HA 0.773 4.893 4.120 0.000 0.000 0.295 380 V C 0.204 176.238 176.094 -0.100 0.000 1.297 380 V CA 1.176 63.441 62.300 -0.059 0.000 0.962 380 V CB 1.106 32.920 31.823 -0.015 0.000 1.081 380 V HN 2.094 nan 8.190 nan 0.000 0.432 381 G N 4.623 113.399 108.800 -0.040 0.000 2.587 381 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 381 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 381 G C -0.876 174.052 174.900 0.046 0.000 1.327 381 G CA -0.288 44.803 45.100 -0.015 0.000 0.898 381 G HN 1.256 nan 8.290 nan 0.000 0.551 382 L N 1.487 122.758 121.223 0.081 0.000 2.395 382 L HA 0.510 4.850 4.340 0.000 0.000 0.269 382 L C 1.793 178.824 176.870 0.269 0.000 1.133 382 L CA -0.092 54.832 54.840 0.139 0.000 0.812 382 L CB 1.132 43.277 42.059 0.144 0.000 1.125 382 L HN 1.043 nan 8.230 nan 0.000 0.452 383 T N -2.220 112.432 114.554 0.162 0.000 2.754 383 T HA 0.072 4.422 4.350 0.000 0.000 0.286 383 T C 0.894 175.636 174.700 0.070 0.000 0.997 383 T CA -0.470 61.646 62.100 0.027 0.000 0.982 383 T CB 1.266 70.075 68.868 -0.100 0.000 1.027 383 T HN 0.748 nan 8.240 nan 0.000 0.529 384 E N 0.374 120.576 120.200 0.002 0.000 2.031 384 E HA -0.194 4.156 4.350 0.000 0.000 0.193 384 E C 1.403 178.027 176.600 0.040 0.000 0.994 384 E CA 1.662 58.080 56.400 0.030 0.000 0.800 384 E CB -0.312 29.387 29.700 -0.001 0.000 0.752 384 E HN 0.742 nan 8.360 nan 0.000 0.447 385 D N 0.725 121.135 120.400 0.016 0.000 2.127 385 D HA -0.222 4.418 4.640 0.000 0.000 0.190 385 D C 1.802 178.143 176.300 0.068 0.000 1.000 385 D CA 1.846 55.864 54.000 0.029 0.000 0.839 385 D CB -0.294 40.503 40.800 -0.004 0.000 0.955 385 D HN 0.357 nan 8.370 nan 0.000 0.446 386 E N 0.165 120.400 120.200 0.059 0.000 2.160 386 E HA -0.140 4.210 4.350 0.000 0.000 0.195 386 E C 2.018 178.699 176.600 0.134 0.000 0.991 386 E CA 1.019 57.471 56.400 0.087 0.000 0.810 386 E CB -0.106 29.629 29.700 0.058 0.000 0.742 386 E HN 0.290 nan 8.360 nan 0.000 0.466 387 A N 1.336 124.253 122.820 0.162 0.000 1.897 387 A HA -0.122 4.199 4.320 0.000 0.000 0.215 387 A C 2.157 179.898 177.584 0.262 0.000 1.181 387 A CA 0.733 52.939 52.037 0.282 0.000 0.620 387 A CB -0.298 18.823 19.000 0.200 0.000 0.821 387 A HN 0.087 nan 8.150 nan 0.000 0.443 388 I N -0.179 120.484 120.570 0.154 0.000 2.151 388 I HA -0.245 3.925 4.170 0.000 0.000 0.243 388 I C 2.229 178.413 176.117 0.111 0.000 1.080 388 I CA 1.803 63.174 61.300 0.118 0.000 1.339 388 I CB -1.393 36.658 38.000 0.085 0.000 1.039 388 I HN 0.538 nan 8.210 nan 0.000 0.409 389 H N 0.848 119.932 119.070 0.024 0.000 2.547 389 H HA 0.000 4.556 4.556 0.000 0.000 0.266 389 H C 1.775 177.070 175.328 -0.055 0.000 0.988 389 H CA 0.522 56.563 56.048 -0.010 0.000 1.147 389 H CB 0.509 30.262 29.762 -0.016 0.000 1.365 389 H HN 0.155 nan 8.280 nan 0.000 0.589 390 K N -0.224 120.105 120.400 -0.118 0.000 2.387 390 K HA 0.011 4.331 4.320 0.000 0.000 0.197 390 K C 0.642 176.940 176.600 -0.504 0.000 1.127 390 K CA 0.379 56.460 56.287 -0.342 0.000 0.950 390 K CB 0.433 32.691 32.500 -0.402 0.000 1.017 390 K HN 0.255 nan 8.250 nan 0.000 0.519 391 Y N -0.497 119.773 120.300 -0.050 0.000 2.535 391 Y HA 0.315 4.865 4.550 0.000 0.000 0.264 391 Y C 0.790 176.662 175.900 -0.047 0.000 1.087 391 Y CA 0.359 58.434 58.100 -0.042 0.000 1.285 391 Y CB 0.969 39.415 38.460 -0.024 0.000 1.200 391 Y HN 0.121 nan 8.280 nan 0.000 0.514 392 G N 0.276 109.131 108.800 0.092 0.000 2.784 392 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 392 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 392 G C 0.124 175.055 174.900 0.052 0.000 1.156 392 G CA -0.426 44.698 45.100 0.039 0.000 0.757 392 G HN 0.106 nan 8.290 nan 0.000 0.642 393 I N 1.230 121.818 120.570 0.031 0.000 2.113 393 I HA -0.223 3.947 4.170 0.000 0.000 0.242 393 I C 2.587 178.708 176.117 0.008 0.000 1.064 393 I CA 2.590 63.902 61.300 0.019 0.000 1.320 393 I CB -0.538 37.468 38.000 0.010 0.000 1.028 393 I HN 0.777 nan 8.210 nan 0.000 0.406 394 E N 0.825 121.030 120.200 0.007 0.000 2.233 394 E HA -0.216 4.134 4.350 0.000 0.000 0.199 394 E C 1.233 177.830 176.600 -0.005 0.000 1.004 394 E CA 1.532 57.932 56.400 -0.000 0.000 0.819 394 E CB -0.637 29.064 29.700 0.003 0.000 0.738 394 E HN 0.563 nan 8.360 nan 0.000 0.478 395 N N 0.295 119.000 118.700 0.009 0.000 2.235 395 N HA 0.086 4.827 4.740 0.000 0.000 0.209 395 N C -0.910 174.569 175.510 -0.053 0.000 1.122 395 N CA 0.117 53.163 53.050 -0.006 0.000 0.845 395 N CB 1.369 39.880 38.487 0.040 0.000 1.004 395 N HN -0.024 nan 8.380 nan 0.000 0.499 396 V N 1.360 121.247 119.914 -0.045 0.000 2.444 396 V HA 0.272 4.392 4.120 0.000 0.000 0.294 396 V C -0.094 175.937 176.094 -0.106 0.000 1.022 396 V CA -0.763 61.489 62.300 -0.079 0.000 0.850 396 V CB 2.149 33.959 31.823 -0.022 0.000 0.992 396 V HN -0.052 nan 8.190 nan 0.000 0.426 397 K N 3.415 123.723 120.400 -0.153 0.000 2.203 397 K HA 0.823 5.143 4.320 0.000 0.000 0.251 397 K C -0.391 176.034 176.600 -0.292 0.000 0.944 397 K CA -0.233 55.906 56.287 -0.248 0.000 0.829 397 K CB 2.012 34.343 32.500 -0.281 0.000 1.125 397 K HN 0.832 nan 8.250 nan 0.000 0.430 398 T N 0.422 114.746 114.554 -0.383 0.000 2.886 398 T HA 0.544 4.894 4.350 0.000 0.000 0.292 398 T C -1.186 173.269 174.700 -0.408 0.000 1.012 398 T CA -0.640 61.294 62.100 -0.276 0.000 0.982 398 T CB 0.396 69.194 68.868 -0.117 0.000 1.018 398 T HN 0.335 nan 8.240 nan 0.000 0.451 399 Y N 1.477 121.751 120.300 -0.044 0.000 2.468 399 Y HA 0.736 5.286 4.550 0.000 0.000 0.342 399 Y C 0.721 176.609 175.900 -0.020 0.000 1.021 399 Y CA -0.432 57.645 58.100 -0.038 0.000 1.079 399 Y CB 2.498 40.920 38.460 -0.063 0.000 1.226 399 Y HN 1.124 nan 8.280 nan 0.000 0.460 400 S N 0.055 115.849 115.700 0.157 0.000 2.588 400 S HA 0.812 5.282 4.470 0.000 0.000 0.269 400 S C -0.999 173.668 174.600 0.113 0.000 1.157 400 S CA -0.900 57.367 58.200 0.111 0.000 0.824 400 S CB 2.291 65.538 63.200 0.079 0.000 1.126 400 S HN 0.631 nan 8.310 nan 0.000 0.464 401 T N -0.215 114.416 114.554 0.128 0.000 2.821 401 T HA 0.776 5.126 4.350 0.000 0.000 0.306 401 T C -1.885 172.940 174.700 0.207 0.000 1.313 401 T CA -0.320 61.876 62.100 0.160 0.000 1.012 401 T CB 1.776 70.741 68.868 0.162 0.000 1.298 401 T HN 1.141 nan 8.240 nan 0.000 0.502 402 S N 2.022 117.869 115.700 0.245 0.000 2.706 402 S HA 0.699 5.170 4.470 0.000 0.000 0.270 402 S C -1.578 173.184 174.600 0.269 0.000 1.163 402 S CA -0.748 57.567 58.200 0.191 0.000 1.042 402 S CB -0.101 63.158 63.200 0.098 0.000 1.079 402 S HN 0.695 nan 8.310 nan 0.000 0.474 403 F N 0.980 120.970 119.950 0.067 0.000 2.643 403 F HA 0.810 5.337 4.527 0.000 0.000 0.314 403 F C -0.357 175.501 175.800 0.097 0.000 1.096 403 F CA -0.874 57.170 58.000 0.074 0.000 0.953 403 F CB 1.253 40.297 39.000 0.073 0.000 1.345 403 F HN 0.321 nan 8.300 nan 0.000 0.468 404 T N 1.558 116.194 114.554 0.136 0.000 2.743 404 T HA 0.590 4.940 4.350 0.000 0.000 0.292 404 T C -2.707 172.139 174.700 0.243 0.000 0.972 404 T CA -1.989 60.160 62.100 0.082 0.000 0.967 404 T CB 0.484 69.420 68.868 0.114 0.000 0.926 404 T HN 0.518 nan 8.240 nan 0.000 0.459 405 P HA -0.003 nan 4.420 nan 0.000 0.264 405 P C 1.163 178.643 177.300 0.300 0.000 1.173 405 P CA 0.037 63.332 63.100 0.324 0.000 0.761 405 P CB 0.283 32.128 31.700 0.242 0.000 0.794 406 M N 1.701 121.465 119.600 0.273 0.000 2.700 406 M HA -0.111 4.370 4.480 0.000 0.000 0.249 406 M C 1.245 177.634 176.300 0.149 0.000 1.082 406 M CA 1.286 56.700 55.300 0.191 0.000 1.077 406 M CB -0.676 32.019 32.600 0.159 0.000 1.477 406 M HN 0.250 nan 8.290 nan 0.000 0.529 407 Y N 0.941 121.250 120.300 0.015 0.000 2.293 407 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 407 Y C 1.637 177.488 175.900 -0.081 0.000 1.137 407 Y CA 1.630 59.684 58.100 -0.078 0.000 1.202 407 Y CB -0.213 38.079 38.460 -0.280 0.000 0.990 407 Y HN 0.393 nan 8.280 nan 0.000 0.537 408 H N -0.226 118.880 119.070 0.060 0.000 2.538 408 H HA 0.373 4.929 4.556 0.000 0.000 0.286 408 H C 1.932 177.240 175.328 -0.032 0.000 1.035 408 H CA 0.447 56.479 56.048 -0.025 0.000 1.169 408 H CB -0.096 29.723 29.762 0.095 0.000 1.417 408 H HN 0.505 nan 8.280 nan 0.000 0.567 409 A N 0.864 123.711 122.820 0.045 0.000 1.969 409 A HA -0.073 4.247 4.320 0.000 0.000 0.218 409 A C 2.174 179.727 177.584 -0.052 0.000 1.169 409 A CA 1.658 53.707 52.037 0.021 0.000 0.635 409 A CB -0.242 18.772 19.000 0.023 0.000 0.810 409 A HN 0.295 nan 8.150 nan 0.000 0.445 410 V N -3.011 116.813 119.914 -0.150 0.000 3.477 410 V HA 0.225 4.345 4.120 0.000 0.000 0.297 410 V C 0.599 176.558 176.094 -0.226 0.000 1.433 410 V CA 0.606 62.765 62.300 -0.235 0.000 1.052 410 V CB -0.757 30.816 31.823 -0.417 0.000 0.895 410 V HN 0.460 nan 8.190 nan 0.000 0.438 411 T N -2.059 112.418 114.554 -0.129 0.000 2.928 411 T HA 0.478 4.828 4.350 0.000 0.000 0.284 411 T C 0.531 175.250 174.700 0.032 0.000 1.008 411 T CA -0.424 61.666 62.100 -0.017 0.000 1.057 411 T CB 2.149 71.078 68.868 0.101 0.000 1.018 411 T HN 0.263 nan 8.240 nan 0.000 0.493 412 K N -0.065 120.359 120.400 0.040 0.000 2.243 412 K HA 0.097 4.417 4.320 0.000 0.000 0.201 412 K C 1.301 177.918 176.600 0.029 0.000 1.051 412 K CA 0.166 56.469 56.287 0.026 0.000 0.970 412 K CB 0.166 32.679 32.500 0.020 0.000 0.755 412 K HN 0.494 nan 8.250 nan 0.000 0.465 413 R N 1.708 122.249 120.500 0.068 0.000 2.490 413 R HA 0.102 4.442 4.340 0.000 0.000 0.280 413 R C -0.850 175.403 176.300 -0.078 0.000 1.077 413 R CA 0.228 56.358 56.100 0.049 0.000 1.065 413 R CB 0.562 30.959 30.300 0.162 0.000 1.003 413 R HN -0.213 nan 8.270 nan 0.000 0.470 414 K N 0.610 120.889 120.400 -0.202 0.000 2.480 414 K HA 0.483 4.804 4.320 0.000 0.000 0.258 414 K C -1.507 174.855 176.600 -0.396 0.000 0.990 414 K CA -0.547 55.460 56.287 -0.468 0.000 0.857 414 K CB 2.426 34.802 32.500 -0.206 0.000 1.384 414 K HN 0.800 nan 8.250 nan 0.000 0.446 415 T N -1.968 112.325 114.554 -0.435 0.000 2.853 415 T HA 0.572 4.922 4.350 0.000 0.000 0.311 415 T C -0.754 173.921 174.700 -0.041 0.000 1.307 415 T CA -1.054 60.979 62.100 -0.112 0.000 1.019 415 T CB 1.673 70.582 68.868 0.067 0.000 1.264 415 T HN 0.369 nan 8.240 nan 0.000 0.497 416 K N -0.490 119.893 120.400 -0.029 0.000 2.531 416 K HA 0.819 5.139 4.320 0.000 0.000 0.265 416 K C -0.950 175.558 176.600 -0.153 0.000 1.045 416 K CA -0.901 55.337 56.287 -0.083 0.000 1.040 416 K CB 1.421 33.879 32.500 -0.070 0.000 1.436 416 K HN 0.748 nan 8.250 nan 0.000 0.571 417 C N 1.324 120.439 119.300 -0.309 0.000 2.832 417 C HA 0.490 4.950 4.460 0.000 0.000 0.383 417 C C -1.639 173.191 174.990 -0.267 0.000 1.046 417 C CA -0.593 58.190 59.018 -0.392 0.000 1.242 417 C CB 0.185 27.367 27.740 -0.931 0.000 1.693 417 C HN 0.518 nan 8.230 nan 0.000 0.497 418 V N 5.291 125.163 119.914 -0.070 0.000 2.540 418 V HA 0.800 4.920 4.120 0.000 0.000 0.302 418 V C -0.638 175.506 176.094 0.084 0.000 1.035 418 V CA -0.555 61.761 62.300 0.027 0.000 0.873 418 V CB 1.725 33.564 31.823 0.027 0.000 0.992 418 V HN 0.915 nan 8.190 nan 0.000 0.428 419 M N 4.805 124.483 119.600 0.130 0.000 2.395 419 M HA 0.616 5.096 4.480 0.000 0.000 0.307 419 M C -0.868 175.492 176.300 0.099 0.000 1.091 419 M CA -0.554 54.818 55.300 0.119 0.000 0.919 419 M CB 2.672 35.360 32.600 0.146 0.000 1.662 419 M HN 0.844 nan 8.290 nan 0.000 0.440 420 K N 3.735 124.189 120.400 0.089 0.000 2.482 420 K HA 0.659 4.979 4.320 0.000 0.000 0.251 420 K C -1.977 174.654 176.600 0.051 0.000 0.936 420 K CA -0.526 55.817 56.287 0.094 0.000 0.791 420 K CB 2.575 35.160 32.500 0.141 0.000 1.213 420 K HN 0.886 nan 8.250 nan 0.000 0.428 421 M N 5.063 124.682 119.600 0.031 0.000 2.243 421 M HA 0.347 4.828 4.480 0.000 0.000 0.324 421 M C -1.640 174.657 176.300 -0.006 0.000 1.031 421 M CA -0.796 54.480 55.300 -0.041 0.000 0.949 421 M CB 1.669 34.233 32.600 -0.059 0.000 1.615 421 M HN 0.329 nan 8.290 nan 0.000 0.430 422 V N 4.624 124.511 119.914 -0.044 0.000 2.398 422 V HA 0.482 4.602 4.120 0.000 0.000 0.286 422 V C -0.760 175.281 176.094 -0.088 0.000 1.026 422 V CA -0.577 61.702 62.300 -0.035 0.000 0.868 422 V CB 1.301 33.143 31.823 0.032 0.000 0.982 422 V HN 0.974 nan 8.190 nan 0.000 0.443 423 C N 4.358 123.595 119.300 -0.105 0.000 2.441 423 C HA 0.855 5.315 4.460 0.000 0.000 0.318 423 C C 0.592 175.453 174.990 -0.214 0.000 1.222 423 C CA -0.806 58.133 59.018 -0.132 0.000 1.474 423 C CB 0.909 28.624 27.740 -0.042 0.000 2.125 423 C HN 0.993 nan 8.230 nan 0.000 0.479 424 A N 4.492 127.112 122.820 -0.334 0.000 2.312 424 A HA 0.814 5.134 4.320 0.000 0.000 0.328 424 A C 0.045 177.423 177.584 -0.344 0.000 1.158 424 A CA -0.052 51.642 52.037 -0.571 0.000 0.821 424 A CB 0.300 18.526 19.000 -1.289 0.000 1.170 424 A HN 1.082 nan 8.150 nan 0.000 0.490 425 N N -0.040 118.501 118.700 -0.265 0.000 6.750 425 N HA -0.167 4.573 4.740 0.000 0.000 0.412 425 N C 0.019 175.486 175.510 -0.072 0.000 0.937 425 N CA 1.134 54.118 53.050 -0.111 0.000 1.334 425 N CB -0.562 37.882 38.487 -0.071 0.000 0.815 425 N HN 0.662 nan 8.380 nan 0.000 0.330 426 K N 1.349 121.728 120.400 -0.035 0.000 2.432 426 K HA -0.019 4.301 4.320 0.000 0.000 0.196 426 K C 1.649 178.241 176.600 -0.014 0.000 1.038 426 K CA 1.101 57.377 56.287 -0.019 0.000 0.986 426 K CB -0.033 32.462 32.500 -0.007 0.000 0.782 426 K HN 0.511 nan 8.250 nan 0.000 0.485 427 E N 0.822 121.009 120.200 -0.021 0.000 2.371 427 E HA -0.118 4.232 4.350 0.000 0.000 0.194 427 E C -0.507 176.083 176.600 -0.016 0.000 1.012 427 E CA 0.520 56.913 56.400 -0.012 0.000 0.860 427 E CB -0.069 29.626 29.700 -0.008 0.000 0.811 427 E HN 0.253 nan 8.360 nan 0.000 0.502 428 E N 1.075 121.253 120.200 -0.036 0.000 2.372 428 E HA -0.158 4.192 4.350 0.000 0.000 0.254 428 E C -0.527 176.034 176.600 -0.066 0.000 1.102 428 E CA 0.382 56.758 56.400 -0.039 0.000 0.740 428 E CB -1.530 28.180 29.700 0.016 0.000 1.292 428 E HN 0.253 nan 8.360 nan 0.000 0.394 429 K N 1.419 121.766 120.400 -0.089 0.000 2.402 429 K HA 0.143 4.463 4.320 0.000 0.000 0.285 429 K C 0.112 176.641 176.600 -0.119 0.000 1.054 429 K CA -0.107 56.132 56.287 -0.080 0.000 1.001 429 K CB 0.675 33.130 32.500 -0.076 0.000 0.946 429 K HN -0.023 nan 8.250 nan 0.000 0.473 430 V N 6.838 126.677 119.914 -0.125 0.000 2.409 430 V HA -0.067 4.053 4.120 0.000 0.000 0.270 430 V C 1.192 177.222 176.094 -0.106 0.000 1.019 430 V CA 0.154 62.341 62.300 -0.188 0.000 1.066 430 V CB 0.480 32.082 31.823 -0.368 0.000 1.021 430 V HN 0.736 nan 8.190 nan 0.000 0.476 431 V N 2.338 122.193 119.914 -0.099 0.000 3.647 431 V HA 0.648 4.769 4.120 0.000 0.000 0.279 431 V C 0.780 176.860 176.094 -0.024 0.000 1.314 431 V CA 0.705 62.988 62.300 -0.028 0.000 1.125 431 V CB -0.010 31.823 31.823 0.017 0.000 0.907 431 V HN 0.835 nan 8.190 nan 0.000 0.434 432 G N 0.067 108.812 108.800 -0.092 0.000 2.716 432 G HA2 0.633 4.593 3.960 0.000 0.000 0.299 432 G HA3 0.633 4.593 3.960 0.000 0.000 0.299 432 G C -1.592 173.090 174.900 -0.364 0.000 1.450 432 G CA -0.646 44.344 45.100 -0.183 0.000 0.968 432 G HN 0.172 nan 8.290 nan 0.000 0.566 433 I N 2.177 122.419 120.570 -0.547 0.000 2.545 433 I HA 0.524 4.694 4.170 0.000 0.000 0.292 433 I C -0.881 174.827 176.117 -0.682 0.000 1.040 433 I CA -0.971 60.041 61.300 -0.479 0.000 1.068 433 I CB 2.517 40.378 38.000 -0.232 0.000 1.251 433 I HN 0.431 nan 8.210 nan 0.000 0.424 434 H N 7.472 126.543 119.070 0.001 0.000 2.856 434 H HA 0.687 5.244 4.556 0.000 0.000 0.355 434 H C -0.970 174.378 175.328 0.033 0.000 1.079 434 H CA -0.748 55.319 56.048 0.032 0.000 1.240 434 H CB 2.328 32.115 29.762 0.042 0.000 1.701 434 H HN 0.609 nan 8.280 nan 0.000 0.527 435 M N 1.022 120.710 119.600 0.147 0.000 2.603 435 M HA 0.505 4.985 4.480 0.000 0.000 0.275 435 M C -1.899 174.446 176.300 0.075 0.000 1.226 435 M CA -0.918 54.442 55.300 0.100 0.000 0.870 435 M CB 3.594 36.245 32.600 0.084 0.000 1.716 435 M HN 0.466 nan 8.290 nan 0.000 0.482 436 Q N 0.970 120.801 119.800 0.052 0.000 2.284 436 Q HA 0.799 5.139 4.340 0.000 0.000 0.269 436 Q C -1.084 174.929 176.000 0.022 0.000 1.026 436 Q CA 0.107 55.928 55.803 0.031 0.000 0.831 436 Q CB 2.703 31.452 28.738 0.019 0.000 1.322 436 Q HN 1.400 nan 8.270 nan 0.000 0.419 437 G N 1.553 110.380 108.800 0.046 0.000 2.361 437 G HA2 0.108 4.068 3.960 0.000 0.000 0.305 437 G HA3 0.108 4.068 3.960 0.000 0.000 0.305 437 G C -1.541 173.424 174.900 0.108 0.000 1.367 437 G CA -1.081 44.053 45.100 0.055 0.000 0.951 437 G HN 0.632 nan 8.290 nan 0.000 0.615 438 L N 1.260 122.562 121.223 0.131 0.000 2.559 438 L HA 0.336 4.677 4.340 0.000 0.000 0.274 438 L C 1.803 178.760 176.870 0.144 0.000 1.205 438 L CA 1.708 56.638 54.840 0.151 0.000 0.907 438 L CB 0.249 42.377 42.059 0.116 0.000 1.153 438 L HN 2.166 nan 8.230 nan 0.000 0.490 439 G N 1.515 110.411 108.800 0.160 0.000 2.217 439 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 439 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 439 G C 0.827 175.809 174.900 0.137 0.000 0.990 439 G CA 0.145 45.333 45.100 0.146 0.000 0.627 439 G HN 0.702 nan 8.290 nan 0.000 0.522 440 C N 2.099 121.474 119.300 0.125 0.000 2.422 440 C HA 0.066 4.526 4.460 0.000 0.000 0.286 440 C C 2.648 177.666 174.990 0.046 0.000 1.412 440 C CA 1.358 60.433 59.018 0.095 0.000 1.786 440 C CB -0.779 27.004 27.740 0.072 0.000 1.835 440 C HN 0.776 nan 8.230 nan 0.000 0.533 441 D N 0.731 121.156 120.400 0.042 0.000 2.162 441 D HA -0.119 4.521 4.640 0.000 0.000 0.203 441 D C 1.603 177.934 176.300 0.052 0.000 0.967 441 D CA 1.241 55.234 54.000 -0.011 0.000 0.840 441 D CB -0.491 40.343 40.800 0.058 0.000 0.972 441 D HN 0.379 nan 8.370 nan 0.000 0.482 442 E N -0.186 120.067 120.200 0.088 0.000 2.340 442 E HA 0.071 4.422 4.350 0.000 0.000 0.194 442 E C 1.986 178.621 176.600 0.059 0.000 0.996 442 E CA -0.085 56.358 56.400 0.073 0.000 0.869 442 E CB -0.017 29.730 29.700 0.079 0.000 0.835 442 E HN 0.361 nan 8.360 nan 0.000 0.493 443 M N 0.441 120.094 119.600 0.089 0.000 2.476 443 M HA -0.061 4.419 4.480 0.000 0.000 0.262 443 M C 1.788 178.183 176.300 0.157 0.000 1.079 443 M CA 0.545 55.918 55.300 0.122 0.000 1.104 443 M CB 0.151 32.864 32.600 0.189 0.000 1.409 443 M HN 0.069 nan 8.290 nan 0.000 0.467 444 L N 0.467 121.766 121.223 0.127 0.000 2.179 444 L HA -0.125 4.215 4.340 0.000 0.000 0.208 444 L C 2.216 179.143 176.870 0.095 0.000 1.096 444 L CA 1.635 56.566 54.840 0.152 0.000 0.779 444 L CB -0.614 41.495 42.059 0.083 0.000 0.922 444 L HN 0.288 nan 8.230 nan 0.000 0.443 445 Q N -0.272 119.541 119.800 0.021 0.000 2.077 445 Q HA -0.155 4.186 4.340 0.000 0.000 0.206 445 Q C 2.127 178.092 176.000 -0.058 0.000 0.989 445 Q CA 2.287 58.081 55.803 -0.014 0.000 0.853 445 Q CB -0.931 27.791 28.738 -0.027 0.000 0.907 445 Q HN 0.518 nan 8.270 nan 0.000 0.418 446 G N -0.937 107.766 108.800 -0.162 0.000 2.446 446 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 446 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 446 G C 1.006 175.753 174.900 -0.256 0.000 1.168 446 G CA 0.893 45.821 45.100 -0.286 0.000 0.771 446 G HN 0.402 nan 8.290 nan 0.000 0.551 447 F N 1.812 121.748 119.950 -0.024 0.000 2.269 447 F HA 0.086 4.613 4.527 0.000 0.000 0.301 447 F C 2.943 178.782 175.800 0.065 0.000 1.082 447 F CA 0.505 58.524 58.000 0.031 0.000 1.360 447 F CB -0.494 38.587 39.000 0.135 0.000 1.041 447 F HN 0.251 nan 8.300 nan 0.000 0.512 448 A N -0.386 122.535 122.820 0.168 0.000 1.969 448 A HA -0.056 4.264 4.320 0.000 0.000 0.218 448 A C 2.378 180.001 177.584 0.064 0.000 1.169 448 A CA 1.531 53.629 52.037 0.101 0.000 0.635 448 A CB -1.030 18.001 19.000 0.051 0.000 0.810 448 A HN 0.180 nan 8.150 nan 0.000 0.445 449 V N -0.333 119.598 119.914 0.027 0.000 2.323 449 V HA -0.174 3.946 4.120 0.000 0.000 0.244 449 V C 3.051 179.157 176.094 0.021 0.000 1.041 449 V CA 1.790 64.090 62.300 0.000 0.000 1.025 449 V CB -1.063 30.734 31.823 -0.043 0.000 0.656 449 V HN 0.587 nan 8.190 nan 0.000 0.451 450 A N -0.272 122.564 122.820 0.026 0.000 1.902 450 A HA -0.161 4.159 4.320 0.000 0.000 0.217 450 A C 2.389 180.076 177.584 0.171 0.000 1.181 450 A CA 2.073 54.143 52.037 0.055 0.000 0.623 450 A CB -0.718 18.259 19.000 -0.040 0.000 0.818 450 A HN 0.314 nan 8.150 nan 0.000 0.443 451 V N 0.172 120.223 119.914 0.228 0.000 2.343 451 V HA -0.258 3.862 4.120 0.000 0.000 0.247 451 V C 2.574 178.733 176.094 0.108 0.000 1.051 451 V CA 2.483 64.901 62.300 0.197 0.000 1.036 451 V CB -0.614 31.309 31.823 0.167 0.000 0.654 451 V HN 0.663 nan 8.190 nan 0.000 0.451 452 K N -0.001 120.445 120.400 0.076 0.000 2.103 452 K HA -0.136 4.184 4.320 0.000 0.000 0.207 452 K C 1.971 178.597 176.600 0.043 0.000 1.048 452 K CA 1.753 58.066 56.287 0.044 0.000 0.930 452 K CB -0.323 32.191 32.500 0.023 0.000 0.716 452 K HN 0.402 nan 8.250 nan 0.000 0.444 453 M N -1.108 118.521 119.600 0.049 0.000 2.460 453 M HA 0.044 4.524 4.480 0.000 0.000 0.263 453 M C 0.737 177.068 176.300 0.052 0.000 1.071 453 M CA 1.154 56.479 55.300 0.041 0.000 1.096 453 M CB 0.187 32.806 32.600 0.033 0.000 1.408 453 M HN 0.454 nan 8.290 nan 0.000 0.463 454 G N 0.942 109.784 108.800 0.070 0.000 2.164 454 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 454 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 454 G C 0.009 174.959 174.900 0.084 0.000 1.031 454 G CA -0.133 45.007 45.100 0.067 0.000 0.730 454 G HN 0.695 nan 8.290 nan 0.000 0.501 455 A N 0.217 123.120 122.820 0.138 0.000 2.462 455 A HA 0.739 5.059 4.320 0.000 0.000 0.243 455 A C 1.101 178.780 177.584 0.158 0.000 1.076 455 A CA 1.257 53.418 52.037 0.206 0.000 0.773 455 A CB 0.298 19.543 19.000 0.409 0.000 1.010 455 A HN 1.915 nan 8.150 nan 0.000 0.493 456 T N -0.794 113.843 114.554 0.138 0.000 2.923 456 T HA 0.448 4.798 4.350 0.000 0.000 0.281 456 T C 0.848 175.585 174.700 0.062 0.000 0.995 456 T CA -0.265 61.866 62.100 0.052 0.000 0.985 456 T CB 1.085 69.975 68.868 0.037 0.000 1.114 456 T HN 0.539 nan 8.240 nan 0.000 0.548 457 K N 0.131 120.507 120.400 -0.040 0.000 2.362 457 K HA 0.164 4.484 4.320 0.000 0.000 0.200 457 K C 2.052 178.664 176.600 0.020 0.000 1.046 457 K CA 1.371 57.605 56.287 -0.089 0.000 0.952 457 K CB -0.913 31.511 32.500 -0.125 0.000 0.753 457 K HN 0.674 nan 8.250 nan 0.000 0.466 458 A N 0.863 123.711 122.820 0.047 0.000 1.874 458 A HA -0.099 4.221 4.320 0.000 0.000 0.214 458 A C 1.652 179.294 177.584 0.097 0.000 1.189 458 A CA 1.549 53.615 52.037 0.049 0.000 0.615 458 A CB -0.476 18.542 19.000 0.031 0.000 0.830 458 A HN 0.408 nan 8.150 nan 0.000 0.443 459 D N -0.630 119.855 120.400 0.142 0.000 2.149 459 D HA -0.164 4.476 4.640 0.000 0.000 0.198 459 D C 1.606 178.001 176.300 0.158 0.000 0.990 459 D CA 1.274 55.355 54.000 0.135 0.000 0.839 459 D CB -0.323 40.567 40.800 0.151 0.000 0.948 459 D HN 0.434 nan 8.370 nan 0.000 0.460 460 F N 1.593 121.555 119.950 0.020 0.000 2.084 460 F HA -0.109 4.418 4.527 0.000 0.000 0.296 460 F C 2.119 177.925 175.800 0.010 0.000 1.111 460 F CA 0.994 59.020 58.000 0.043 0.000 1.224 460 F CB -0.545 38.459 39.000 0.007 0.000 0.991 460 F HN -0.187 nan 8.300 nan 0.000 0.471 461 D N -0.578 119.930 120.400 0.181 0.000 2.384 461 D HA -0.108 4.532 4.640 0.000 0.000 0.222 461 D C 1.143 177.464 176.300 0.035 0.000 0.976 461 D CA 0.726 54.763 54.000 0.061 0.000 0.915 461 D CB -0.378 40.418 40.800 -0.007 0.000 0.896 461 D HN 0.156 nan 8.370 nan 0.000 0.523 462 N N -0.390 118.335 118.700 0.042 0.000 2.238 462 N HA 0.045 4.785 4.740 0.000 0.000 0.222 462 N C -0.636 174.878 175.510 0.006 0.000 1.133 462 N CA 0.173 53.233 53.050 0.018 0.000 0.854 462 N CB 0.793 39.290 38.487 0.016 0.000 1.041 462 N HN -0.023 nan 8.380 nan 0.000 0.510 463 T N 0.295 114.854 114.554 0.008 0.000 2.771 463 T HA 0.301 4.651 4.350 0.000 0.000 0.281 463 T C 0.472 175.172 174.700 -0.001 0.000 0.982 463 T CA -0.418 61.676 62.100 -0.010 0.000 0.978 463 T CB 2.469 71.317 68.868 -0.032 0.000 0.930 463 T HN -0.265 nan 8.240 nan 0.000 0.447 464 V N 3.416 123.326 119.914 -0.007 0.000 2.529 464 V HA 0.329 4.450 4.120 0.000 0.000 0.292 464 V C 1.004 177.102 176.094 0.007 0.000 1.028 464 V CA -0.385 61.915 62.300 -0.001 0.000 1.074 464 V CB 0.159 31.980 31.823 -0.003 0.000 0.958 464 V HN 1.118 nan 8.190 nan 0.000 0.481 465 A N 6.740 129.569 122.820 0.015 0.000 2.406 465 A HA 0.555 4.875 4.320 0.000 0.000 0.243 465 A C -0.155 177.457 177.584 0.046 0.000 1.082 465 A CA -0.181 51.874 52.037 0.030 0.000 0.786 465 A CB 0.091 19.100 19.000 0.015 0.000 1.029 465 A HN 0.765 nan 8.150 nan 0.000 0.495 466 I N 1.598 122.206 120.570 0.063 0.000 2.390 466 I HA 0.231 4.402 4.170 0.000 0.000 0.283 466 I C -0.467 175.725 176.117 0.124 0.000 1.016 466 I CA -0.192 61.150 61.300 0.071 0.000 1.151 466 I CB 0.992 39.018 38.000 0.044 0.000 1.293 466 I HN 0.774 nan 8.210 nan 0.000 0.458 467 H N 7.855 126.930 119.070 0.009 0.000 2.489 467 H HA 0.643 5.199 4.556 0.000 0.000 0.343 467 H C -2.602 172.735 175.328 0.015 0.000 1.086 467 H CA -2.133 53.921 56.048 0.009 0.000 1.198 467 H CB 1.549 31.311 29.762 0.001 0.000 1.490 467 H HN 0.293 nan 8.280 nan 0.000 0.504 468 P HA 0.370 nan 4.420 nan 0.000 0.301 468 P C -1.257 176.097 177.300 0.090 0.000 1.338 468 P CA -0.609 62.507 63.100 0.027 0.000 0.834 468 P CB 1.592 33.229 31.700 -0.105 0.000 0.967 469 T N -2.277 112.364 114.554 0.144 0.000 2.816 469 T HA 0.368 4.718 4.350 0.000 0.000 0.299 469 T C 0.572 175.368 174.700 0.161 0.000 1.230 469 T CA -0.543 61.637 62.100 0.133 0.000 1.007 469 T CB 1.150 70.087 68.868 0.114 0.000 1.289 469 T HN -0.042 nan 8.240 nan 0.000 0.508 470 S N 0.374 116.203 115.700 0.215 0.000 2.458 470 S HA 0.008 4.478 4.470 0.000 0.000 0.223 470 S C 2.247 176.996 174.600 0.247 0.000 1.019 470 S CA 0.882 59.279 58.200 0.327 0.000 0.937 470 S CB -0.410 63.042 63.200 0.419 0.000 0.788 470 S HN 0.909 nan 8.310 nan 0.000 0.511 471 S N 2.629 118.459 115.700 0.216 0.000 2.419 471 S HA -0.184 4.286 4.470 0.000 0.000 0.233 471 S C 1.707 176.433 174.600 0.210 0.000 1.016 471 S CA 1.133 59.484 58.200 0.252 0.000 0.974 471 S CB -0.591 62.758 63.200 0.247 0.000 0.786 471 S HN 0.801 nan 8.310 nan 0.000 0.492 472 E N 1.241 121.516 120.200 0.125 0.000 2.268 472 E HA -0.172 4.179 4.350 0.000 0.000 0.195 472 E C 1.467 178.076 176.600 0.016 0.000 0.995 472 E CA 1.009 57.453 56.400 0.074 0.000 0.836 472 E CB -0.303 29.422 29.700 0.042 0.000 0.763 472 E HN 0.404 nan 8.360 nan 0.000 0.491 473 E N 1.225 121.405 120.200 -0.034 0.000 2.110 473 E HA -0.118 4.232 4.350 0.000 0.000 0.193 473 E C 2.182 178.766 176.600 -0.027 0.000 0.988 473 E CA 0.643 56.982 56.400 -0.102 0.000 0.804 473 E CB -0.263 29.308 29.700 -0.216 0.000 0.745 473 E HN 0.409 nan 8.360 nan 0.000 0.458 474 L N 0.690 121.919 121.223 0.010 0.000 2.141 474 L HA -0.111 4.229 4.340 0.000 0.000 0.209 474 L C 2.084 178.964 176.870 0.017 0.000 1.094 474 L CA 0.875 55.675 54.840 -0.066 0.000 0.763 474 L CB -0.022 41.846 42.059 -0.318 0.000 0.908 474 L HN 0.055 nan 8.230 nan 0.000 0.437 475 V N -4.694 115.277 119.914 0.096 0.000 3.577 475 V HA 0.094 4.214 4.120 0.000 0.000 0.294 475 V C 1.135 177.248 176.094 0.033 0.000 1.317 475 V CA 0.767 63.145 62.300 0.130 0.000 1.169 475 V CB -0.562 31.359 31.823 0.163 0.000 1.011 475 V HN 0.477 nan 8.190 nan 0.000 0.426 476 T N -2.077 112.465 114.554 -0.020 0.000 3.442 476 T HA 0.463 4.813 4.350 0.000 0.000 0.295 476 T C -0.027 174.621 174.700 -0.086 0.000 1.007 476 T CA -0.286 61.779 62.100 -0.058 0.000 0.962 476 T CB -0.415 68.411 68.868 -0.070 0.000 1.187 476 T HN 0.310 nan 8.240 nan 0.000 0.490 477 L N 1.852 123.008 121.223 -0.112 0.000 2.360 477 L HA 0.539 4.879 4.340 0.000 0.000 0.276 477 L C 0.749 177.486 176.870 -0.222 0.000 1.121 477 L CA -0.446 54.317 54.840 -0.129 0.000 0.845 477 L CB 0.721 42.705 42.059 -0.124 0.000 1.143 477 L HN 0.229 nan 8.230 nan 0.000 0.452 478 R N 0.000 120.436 120.500 -0.106 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 478 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535