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 2exk_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIKNPILTGF HPDPSICRVG DDYYIAVSTF EWFPGVRIYH SKDLKNWRLV DATA SEQUENCE ARPLNRLSQL NMIGNPDSGG VWAPHLSYSD GKFWLIYTDV KVVEGQWKDG DATA SEQUENCE HNYLVTCDTI DGAWSDPIYL NSSGFDPSLF HDEDGRKYLV NMYWDHRVDH DATA SEQUENCE HPFYGIVLQE YSVEQKKLVG EPKIIFKGTD LRITGGPHLY KINGYYYLLT DATA SEQUENCE AEGGTRYNHA ATIARSTSLY GPYEVHPDNP LLTSWPYPRN PLQKAGHASI DATA SEQUENCE VHTHTDEWFL VHLTGRPLPR EGQPLLEHRG YCPLGRETAI QRLEWKDGWP DATA SEQUENCE YVVGGNGPSL EIDGPSVEEV SWEKDYDEKD DFDGDTLNHH FQTLRIPLGE DATA SEQUENCE DIATLKARPG HLRLYGRESL TSRFTQAFVA RRWQHFHFVA ETKVSFRPTT DATA SEQUENCE FQQSAGLVNY YNTQNWTTLQ ITWHEEKGRI LELMTCDHLV VDQPLRGREI DATA SEQUENCE VVPDDIEYVY LRVTVQATTY KYSYSFDGMN WIDLPVTFES YKLSDDYIKS DATA SEQUENCE RAAFTGAFVG MHCRDGSGQN NYADFDYFLY KEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.010 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.506 32.500 0.010 0.000 1.064 4 I N 2.949 123.536 120.570 0.028 0.000 2.406 4 I HA 0.307 4.477 4.170 0.000 0.000 0.290 4 I C -0.735 175.410 176.117 0.046 0.000 0.999 4 I CA -0.777 60.542 61.300 0.032 0.000 1.124 4 I CB 1.784 39.803 38.000 0.031 0.000 1.289 4 I HN 0.007 nan 8.210 nan 0.000 0.441 5 K N 5.796 126.222 120.400 0.043 0.000 2.213 5 K HA 0.357 4.677 4.320 0.000 0.000 0.270 5 K C -0.557 176.069 176.600 0.043 0.000 1.002 5 K CA -0.637 55.678 56.287 0.047 0.000 0.868 5 K CB 0.909 33.438 32.500 0.047 0.000 1.093 5 K HN 0.505 nan 8.250 nan 0.000 0.454 6 N N 3.863 122.589 118.700 0.044 0.000 2.513 6 N HA 0.307 5.047 4.740 0.000 0.000 0.274 6 N C -2.510 173.021 175.510 0.034 0.000 1.189 6 N CA -1.478 51.586 53.050 0.023 0.000 0.975 6 N CB 0.918 39.426 38.487 0.034 0.000 1.157 6 N HN 0.441 nan 8.380 nan 0.000 0.465 7 P HA 0.206 nan 4.420 nan 0.000 0.274 7 P C 0.862 178.101 177.300 -0.101 0.000 1.231 7 P CA -0.296 62.761 63.100 -0.072 0.000 0.790 7 P CB 0.608 32.256 31.700 -0.087 0.000 0.951 8 I N -0.852 119.618 120.570 -0.168 0.000 2.716 8 I HA 0.092 4.262 4.170 0.000 0.000 0.259 8 I C 0.215 176.124 176.117 -0.348 0.000 1.172 8 I CA 0.964 62.161 61.300 -0.172 0.000 1.478 8 I CB -0.348 37.556 38.000 -0.160 0.000 1.104 8 I HN 0.067 nan 8.210 nan 0.000 0.439 9 L N 3.076 123.991 121.223 -0.512 0.000 2.342 9 L HA 0.432 4.772 4.340 0.000 0.000 0.276 9 L C -0.079 176.483 176.870 -0.515 0.000 0.997 9 L CA -0.575 53.790 54.840 -0.793 0.000 0.838 9 L CB 1.621 42.892 42.059 -1.313 0.000 1.224 9 L HN 0.165 nan 8.230 nan 0.000 0.416 10 T N -0.475 113.862 114.554 -0.362 0.000 2.918 10 T HA 0.783 5.133 4.350 0.000 0.000 0.283 10 T C 0.582 175.260 174.700 -0.037 0.000 1.001 10 T CA 0.139 62.125 62.100 -0.190 0.000 1.041 10 T CB 1.922 70.625 68.868 -0.275 0.000 1.028 10 T HN 0.973 nan 8.240 nan 0.000 0.511 11 G N 1.270 110.032 108.800 -0.065 0.000 0.000 11 G HA2 -0.116 3.844 3.960 0.000 0.000 0.000 11 G HA3 -0.116 3.844 3.960 0.000 0.000 0.000 11 G C -0.343 174.575 174.900 0.030 0.000 0.000 11 G CA -0.415 44.652 45.100 -0.054 0.000 0.000 11 G HN 1.463 nan 8.290 nan 0.000 0.000 12 F N 2.193 121.974 119.950 -0.282 0.000 2.292 12 F HA 0.272 4.800 4.527 0.000 0.000 0.369 12 F C 0.864 176.345 175.800 -0.531 0.000 1.045 12 F CA 0.788 58.610 58.000 -0.296 0.000 0.937 12 F CB -0.815 38.007 39.000 -0.296 0.000 0.852 12 F HN 0.550 nan 8.300 nan 0.000 0.521 13 H N 5.008 123.975 119.070 -0.172 0.000 2.806 13 H HA 0.280 4.836 4.556 0.000 0.000 0.218 13 H C -2.607 172.630 175.328 -0.150 0.000 1.392 13 H CA -1.202 54.673 56.048 -0.289 0.000 1.358 13 H CB 0.431 30.006 29.762 -0.311 0.000 1.944 13 H HN 0.315 nan 8.280 nan 0.000 0.530 14 P HA 0.145 nan 4.420 nan 0.000 0.284 14 P C -0.242 177.063 177.300 0.008 0.000 1.292 14 P CA -0.427 62.718 63.100 0.076 0.000 0.800 14 P CB 0.800 32.626 31.700 0.210 0.000 1.188 15 D N -2.451 117.927 120.400 -0.038 0.000 2.735 15 D HA -0.116 4.524 4.640 0.000 0.000 0.235 15 D C -1.991 174.335 176.300 0.043 0.000 1.175 15 D CA 0.430 54.341 54.000 -0.149 0.000 0.683 15 D CB -1.613 39.003 40.800 -0.307 0.000 1.008 15 D HN 0.333 nan 8.370 nan 0.000 0.416 16 P HA 0.095 nan 4.420 nan 0.000 0.271 16 P C -0.245 177.152 177.300 0.162 0.000 1.216 16 P CA 0.032 63.166 63.100 0.057 0.000 0.771 16 P CB 1.410 33.093 31.700 -0.029 0.000 0.864 17 S N 3.871 119.655 115.700 0.140 0.000 2.733 17 S HA 0.439 4.909 4.470 0.000 0.000 0.307 17 S C -0.428 174.262 174.600 0.150 0.000 1.127 17 S CA -0.874 57.427 58.200 0.168 0.000 1.097 17 S CB -0.329 62.986 63.200 0.191 0.000 1.003 17 S HN 0.413 nan 8.310 nan 0.000 0.477 18 I N 4.614 125.293 120.570 0.183 0.000 2.472 18 I HA 0.620 4.790 4.170 0.000 0.000 0.290 18 I C -0.611 175.694 176.117 0.313 0.000 1.016 18 I CA -0.349 61.106 61.300 0.259 0.000 1.348 18 I CB 0.937 39.101 38.000 0.273 0.000 1.417 18 I HN 0.774 nan 8.210 nan 0.000 0.521 19 C N 8.226 127.769 119.300 0.405 0.000 2.516 19 C HA 0.471 4.931 4.460 0.000 0.000 0.338 19 C C -0.399 174.867 174.990 0.459 0.000 1.132 19 C CA -0.683 58.593 59.018 0.429 0.000 1.310 19 C CB 0.951 28.964 27.740 0.455 0.000 1.898 19 C HN 0.960 nan 8.230 nan 0.000 0.452 20 R N 4.279 124.968 120.500 0.315 0.000 2.349 20 R HA 0.756 5.096 4.340 0.000 0.000 0.299 20 R C -1.382 174.924 176.300 0.010 0.000 1.027 20 R CA -0.238 55.891 56.100 0.047 0.000 0.958 20 R CB 1.116 31.422 30.300 0.010 0.000 1.047 20 R HN 0.643 nan 8.270 nan 0.000 0.468 21 V N 5.400 125.235 119.914 -0.131 0.000 2.398 21 V HA 0.371 4.491 4.120 0.000 0.000 0.282 21 V C 0.923 176.836 176.094 -0.301 0.000 1.014 21 V CA 0.082 62.226 62.300 -0.259 0.000 0.838 21 V CB 0.661 32.267 31.823 -0.361 0.000 1.018 21 V HN 1.187 nan 8.190 nan 0.000 0.432 22 G N 5.172 113.805 108.800 -0.278 0.000 2.602 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.310 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.310 22 G C 0.554 175.190 174.900 -0.440 0.000 1.183 22 G CA 0.874 45.807 45.100 -0.278 0.000 0.979 22 G HN 1.007 nan 8.290 nan 0.000 0.545 23 D N 1.304 121.397 120.400 -0.512 0.000 2.368 23 D HA 0.239 4.879 4.640 0.000 0.000 0.218 23 D C -0.158 175.848 176.300 -0.491 0.000 1.112 23 D CA 0.289 53.860 54.000 -0.714 0.000 0.834 23 D CB 0.005 40.331 40.800 -0.791 0.000 0.953 23 D HN 0.358 nan 8.370 nan 0.000 0.505 24 D N 0.432 120.533 120.400 -0.497 0.000 2.168 24 D HA 0.225 4.865 4.640 0.000 0.000 0.246 24 D C -0.693 175.174 176.300 -0.722 0.000 1.050 24 D CA -0.236 53.543 54.000 -0.368 0.000 0.857 24 D CB 1.162 41.901 40.800 -0.103 0.000 1.169 24 D HN 0.106 nan 8.370 nan 0.000 0.453 25 Y N 1.072 121.165 120.300 -0.346 0.000 2.376 25 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 25 Y C -0.528 175.230 175.900 -0.237 0.000 0.965 25 Y CA -0.934 57.056 58.100 -0.184 0.000 1.078 25 Y CB 1.338 39.751 38.460 -0.078 0.000 1.193 25 Y HN 0.232 nan 8.280 nan 0.000 0.452 26 Y N 2.749 123.356 120.300 0.513 0.000 2.499 26 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 26 Y C -0.564 175.580 175.900 0.407 0.000 0.987 26 Y CA -1.220 57.163 58.100 0.471 0.000 1.044 26 Y CB 1.870 40.501 38.460 0.286 0.000 1.245 26 Y HN 0.373 nan 8.280 nan 0.000 0.461 27 I N 2.333 123.165 120.570 0.437 0.000 2.466 27 I HA 0.615 4.786 4.170 0.000 0.000 0.289 27 I C -0.693 175.517 176.117 0.154 0.000 1.026 27 I CA -0.956 60.439 61.300 0.158 0.000 1.078 27 I CB 1.780 39.647 38.000 -0.222 0.000 1.249 27 I HN 0.747 nan 8.210 nan 0.000 0.429 28 A N 6.906 129.794 122.820 0.113 0.000 2.260 28 A HA 0.731 5.051 4.320 0.000 0.000 0.308 28 A C -0.315 177.290 177.584 0.035 0.000 1.254 28 A CA -0.474 51.598 52.037 0.058 0.000 0.874 28 A CB 0.742 19.764 19.000 0.037 0.000 1.153 28 A HN 0.568 nan 8.150 nan 0.000 0.527 29 V N 1.211 121.129 119.914 0.008 0.000 2.881 29 V HA 0.838 4.958 4.120 0.000 0.000 0.316 29 V C 0.298 176.333 176.094 -0.099 0.000 1.070 29 V CA -0.375 61.904 62.300 -0.036 0.000 0.976 29 V CB 1.333 33.134 31.823 -0.037 0.000 1.038 29 V HN 1.071 nan 8.190 nan 0.000 0.446 30 S N 1.538 117.170 115.700 -0.113 0.000 2.580 30 S HA 0.462 4.932 4.470 0.000 0.000 0.274 30 S C 0.732 175.242 174.600 -0.150 0.000 1.329 30 S CA 0.219 58.308 58.200 -0.185 0.000 1.036 30 S CB 1.025 64.038 63.200 -0.312 0.000 0.919 30 S HN 1.383 nan 8.310 nan 0.000 0.515 31 T N -2.017 112.497 114.554 -0.066 0.000 3.016 31 T HA 0.327 4.677 4.350 0.000 0.000 0.271 31 T C 0.497 175.595 174.700 0.664 0.000 0.968 31 T CA -0.214 62.044 62.100 0.262 0.000 0.891 31 T CB -0.825 68.092 68.868 0.081 0.000 1.149 31 T HN 0.553 nan 8.240 nan 0.000 0.524 32 F N 2.716 122.897 119.950 0.385 0.000 2.756 32 F HA -0.351 4.177 4.527 0.000 0.000 0.240 32 F C 1.888 177.838 175.800 0.251 0.000 1.487 32 F CA 1.915 60.126 58.000 0.353 0.000 1.859 32 F CB -1.159 38.034 39.000 0.322 0.000 1.319 32 F HN 0.316 nan 8.300 nan 0.000 0.230 33 E N 0.642 121.047 120.200 0.342 0.000 2.482 33 E HA -0.067 4.283 4.350 0.000 0.000 0.196 33 E C 0.051 176.609 176.600 -0.070 0.000 1.047 33 E CA 0.659 57.087 56.400 0.046 0.000 0.869 33 E CB -0.403 29.215 29.700 -0.135 0.000 0.836 33 E HN 0.505 nan 8.360 nan 0.000 0.520 34 W N 1.055 122.433 121.300 0.131 0.000 2.266 34 W HA 0.345 5.006 4.660 0.000 0.000 0.317 34 W C -0.186 176.389 176.519 0.094 0.000 1.310 34 W CA -0.637 56.745 57.345 0.063 0.000 1.207 34 W CB 0.378 29.883 29.460 0.075 0.000 1.199 34 W HN -0.113 nan 8.180 nan 0.000 0.544 35 F N 5.709 125.758 119.950 0.165 0.000 2.469 35 F HA 0.519 5.046 4.527 0.000 0.000 0.332 35 F C -1.999 173.843 175.800 0.070 0.000 1.103 35 F CA -3.030 55.006 58.000 0.061 0.000 0.979 35 F CB 1.119 40.110 39.000 -0.015 0.000 1.137 35 F HN 0.086 nan 8.300 nan 0.000 0.463 36 P HA 0.258 nan 4.420 nan 0.000 0.274 36 P C -0.664 176.251 177.300 -0.641 0.000 1.246 36 P CA -0.357 62.027 63.100 -1.194 0.000 0.795 36 P CB 0.714 31.963 31.700 -0.752 0.000 1.006 37 G N 0.251 108.638 108.800 -0.688 0.000 2.390 37 G HA2 0.489 4.449 3.960 0.000 0.000 0.270 37 G HA3 0.489 4.449 3.960 0.000 0.000 0.270 37 G C -0.811 173.851 174.900 -0.396 0.000 1.211 37 G CA -0.391 44.467 45.100 -0.402 0.000 0.842 37 G HN 0.462 nan 8.290 nan 0.000 0.519 38 V N 0.658 120.402 119.914 -0.282 0.000 3.501 38 V HA -0.193 3.927 4.120 0.000 0.000 0.501 38 V C 0.018 175.957 176.094 -0.257 0.000 0.682 38 V CA 0.304 62.446 62.300 -0.265 0.000 2.051 38 V CB -0.725 30.902 31.823 -0.326 0.000 2.483 38 V HN 1.120 nan 8.190 nan 0.000 0.508 39 R N 3.760 124.148 120.500 -0.186 0.000 2.534 39 R HA 0.814 5.154 4.340 0.000 0.000 0.301 39 R C -0.723 175.516 176.300 -0.101 0.000 0.961 39 R CA -0.750 55.242 56.100 -0.181 0.000 0.871 39 R CB 2.094 32.321 30.300 -0.121 0.000 1.170 39 R HN 0.659 nan 8.270 nan 0.000 0.446 40 I N 3.499 123.960 120.570 -0.183 0.000 2.389 40 I HA 0.315 4.485 4.170 0.000 0.000 0.288 40 I C -0.881 175.189 176.117 -0.078 0.000 0.999 40 I CA -0.789 60.487 61.300 -0.039 0.000 1.129 40 I CB 1.065 39.034 38.000 -0.052 0.000 1.288 40 I HN 0.427 nan 8.210 nan 0.000 0.444 41 Y N 4.659 125.026 120.300 0.111 0.000 2.387 41 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 41 Y C 0.277 176.441 175.900 0.441 0.000 1.133 41 Y CA -0.393 57.834 58.100 0.212 0.000 1.152 41 Y CB 1.086 39.648 38.460 0.170 0.000 1.215 41 Y HN 0.473 nan 8.280 nan 0.000 0.466 42 H N 1.174 120.423 119.070 0.300 0.000 2.529 42 H HA 0.671 5.228 4.556 0.000 0.000 0.348 42 H C -1.335 173.919 175.328 -0.122 0.000 1.152 42 H CA -0.365 55.694 56.048 0.018 0.000 1.202 42 H CB 2.081 31.730 29.762 -0.188 0.000 1.562 42 H HN 0.653 nan 8.280 nan 0.000 0.515 43 S N 2.760 117.841 115.700 -1.031 0.000 2.537 43 S HA 0.265 4.735 4.470 0.000 0.000 0.270 43 S C -0.106 174.101 174.600 -0.654 0.000 1.142 43 S CA -0.767 56.869 58.200 -0.941 0.000 0.870 43 S CB 1.668 63.678 63.200 -1.985 0.000 1.112 43 S HN 0.735 nan 8.310 nan 0.000 0.466 44 K N 1.377 121.600 120.400 -0.295 0.000 2.348 44 K HA 0.167 4.487 4.320 0.000 0.000 0.194 44 K C 0.211 176.708 176.600 -0.171 0.000 1.052 44 K CA 0.902 57.119 56.287 -0.117 0.000 1.004 44 K CB 0.144 32.608 32.500 -0.061 0.000 0.873 44 K HN 0.806 nan 8.250 nan 0.000 0.523 45 D N -0.804 119.379 120.400 -0.361 0.000 2.500 45 D HA 0.079 4.719 4.640 0.000 0.000 0.217 45 D C 0.786 176.814 176.300 -0.455 0.000 1.159 45 D CA -0.222 53.568 54.000 -0.350 0.000 0.828 45 D CB -0.018 40.606 40.800 -0.293 0.000 1.039 45 D HN 0.007 nan 8.370 nan 0.000 0.512 46 L N -1.267 119.575 121.223 -0.635 0.000 5.051 46 L HA -0.342 3.998 4.340 0.000 0.000 0.432 46 L C 1.541 178.325 176.870 -0.144 0.000 1.055 46 L CA 1.433 55.985 54.840 -0.479 0.000 1.095 46 L CB -1.391 40.382 42.059 -0.475 0.000 1.957 46 L HN 0.241 nan 8.230 nan 0.000 0.727 47 K N 0.394 120.625 120.400 -0.281 0.000 2.216 47 K HA 0.138 4.458 4.320 0.000 0.000 0.207 47 K C 0.664 177.242 176.600 -0.037 0.000 1.041 47 K CA 0.361 56.602 56.287 -0.077 0.000 0.966 47 K CB 0.427 32.858 32.500 -0.115 0.000 0.955 47 K HN 0.241 nan 8.250 nan 0.000 0.468 48 N N 0.726 119.294 118.700 -0.219 0.000 2.422 48 N HA 0.121 4.861 4.740 0.000 0.000 0.266 48 N C -1.521 174.017 175.510 0.047 0.000 1.007 48 N CA -0.112 52.920 53.050 -0.030 0.000 0.941 48 N CB 0.821 39.200 38.487 -0.180 0.000 1.115 48 N HN 0.141 nan 8.380 nan 0.000 0.492 49 W N 1.007 122.495 121.300 0.313 0.000 2.736 49 W HA 0.488 5.148 4.660 0.000 0.000 0.335 49 W C 0.535 177.197 176.519 0.239 0.000 1.059 49 W CA -0.813 56.677 57.345 0.241 0.000 1.226 49 W CB 1.856 31.342 29.460 0.042 0.000 1.416 49 W HN 0.119 nan 8.180 nan 0.000 0.505 50 R N 2.727 123.349 120.500 0.204 0.000 2.561 50 R HA 0.504 4.844 4.340 0.000 0.000 0.297 50 R C -1.262 175.004 176.300 -0.057 0.000 0.969 50 R CA -1.156 54.941 56.100 -0.006 0.000 0.879 50 R CB 1.637 31.578 30.300 -0.598 0.000 1.178 50 R HN 0.619 nan 8.270 nan 0.000 0.445 51 L N 5.583 126.628 121.223 -0.297 0.000 2.462 51 L HA 0.066 4.406 4.340 0.000 0.000 0.272 51 L C 0.474 177.117 176.870 -0.379 0.000 1.166 51 L CA 0.664 55.048 54.840 -0.761 0.000 0.880 51 L CB 1.423 42.826 42.059 -1.093 0.000 1.142 51 L HN 0.643 nan 8.230 nan 0.000 0.473 52 V N 1.720 121.457 119.914 -0.294 0.000 3.497 52 V HA 0.757 4.878 4.120 0.000 0.000 0.272 52 V C 0.365 176.384 176.094 -0.124 0.000 1.474 52 V CA 0.399 62.613 62.300 -0.145 0.000 1.025 52 V CB -0.320 31.456 31.823 -0.078 0.000 0.820 52 V HN 0.899 nan 8.190 nan 0.000 0.437 53 A N 0.730 123.443 122.820 -0.178 0.000 2.547 53 A HA 0.880 5.201 4.320 0.000 0.000 0.297 53 A C -0.717 176.734 177.584 -0.222 0.000 1.056 53 A CA -0.789 51.165 52.037 -0.138 0.000 0.688 53 A CB 1.511 20.478 19.000 -0.055 0.000 1.282 53 A HN 0.316 nan 8.150 nan 0.000 0.400 54 R N 2.514 122.888 120.500 -0.209 0.000 2.585 54 R HA 0.310 4.650 4.340 0.000 0.000 0.278 54 R C -2.350 173.756 176.300 -0.323 0.000 1.663 54 R CA -1.484 54.449 56.100 -0.279 0.000 1.592 54 R CB 1.377 31.531 30.300 -0.243 0.000 1.200 54 R HN 0.433 nan 8.270 nan 0.000 0.611 55 P HA -0.116 nan 4.420 nan 0.000 0.217 55 P C 0.118 177.096 177.300 -0.536 0.000 1.151 55 P CA 0.970 63.648 63.100 -0.703 0.000 0.828 55 P CB 0.361 31.174 31.700 -1.479 0.000 0.788 56 L N 0.953 121.841 121.223 -0.558 0.000 2.449 56 L HA 0.239 4.579 4.340 0.000 0.000 0.255 56 L C 0.564 177.132 176.870 -0.504 0.000 1.167 56 L CA -0.259 54.276 54.840 -0.509 0.000 1.090 56 L CB -0.525 41.146 42.059 -0.647 0.000 1.385 56 L HN 0.023 nan 8.230 nan 0.000 0.411 57 N N 0.331 118.858 118.700 -0.288 0.000 2.177 57 N HA 0.105 4.845 4.740 0.000 0.000 0.218 57 N C 0.191 175.800 175.510 0.166 0.000 1.182 57 N CA -0.391 52.549 53.050 -0.184 0.000 0.882 57 N CB 0.565 38.977 38.487 -0.124 0.000 1.052 57 N HN 0.295 nan 8.380 nan 0.000 0.519 58 R N -0.039 120.545 120.500 0.141 0.000 2.670 58 R HA 0.328 4.668 4.340 0.000 0.000 0.289 58 R C 0.194 176.585 176.300 0.152 0.000 0.965 58 R CA -0.940 55.248 56.100 0.148 0.000 0.899 58 R CB 1.459 31.801 30.300 0.069 0.000 1.173 58 R HN -0.081 nan 8.270 nan 0.000 0.456 59 L N 1.640 122.916 121.223 0.088 0.000 2.081 59 L HA -0.229 4.112 4.340 0.000 0.000 0.212 59 L C 2.349 179.229 176.870 0.017 0.000 1.080 59 L CA 2.078 56.933 54.840 0.026 0.000 0.754 59 L CB -0.976 41.064 42.059 -0.031 0.000 0.893 59 L HN 0.783 nan 8.230 nan 0.000 0.433 60 S N -1.615 114.095 115.700 0.017 0.000 2.400 60 S HA -0.254 4.216 4.470 0.000 0.000 0.232 60 S C 1.819 176.413 174.600 -0.011 0.000 1.025 60 S CA 1.287 59.489 58.200 0.003 0.000 0.993 60 S CB -0.362 62.846 63.200 0.015 0.000 0.808 60 S HN 0.602 nan 8.310 nan 0.000 0.478 61 Q N -0.284 119.521 119.800 0.007 0.000 2.204 61 Q HA 0.419 4.759 4.340 0.000 0.000 0.198 61 Q C -0.383 175.605 176.000 -0.021 0.000 0.946 61 Q CA 0.461 56.261 55.803 -0.005 0.000 0.859 61 Q CB 0.224 28.938 28.738 -0.039 0.000 0.946 61 Q HN 0.484 nan 8.270 nan 0.000 0.474 62 L N 1.145 122.384 121.223 0.027 0.000 2.611 62 L HA 0.405 4.745 4.340 0.000 0.000 0.263 62 L C -2.018 174.938 176.870 0.143 0.000 0.969 62 L CA -0.346 54.545 54.840 0.084 0.000 0.894 62 L CB 1.894 43.977 42.059 0.041 0.000 1.229 62 L HN -0.112 nan 8.230 nan 0.000 0.416 63 N N 5.714 124.456 118.700 0.069 0.000 2.573 63 N HA 0.425 5.165 4.740 0.000 0.000 0.262 63 N C -0.497 175.024 175.510 0.018 0.000 1.029 63 N CA -0.256 52.803 53.050 0.016 0.000 0.882 63 N CB 1.024 39.505 38.487 -0.009 0.000 1.204 63 N HN 0.745 nan 8.380 nan 0.000 0.519 64 M N 2.760 122.357 119.600 -0.005 0.000 2.484 64 M HA 0.258 4.738 4.480 0.000 0.000 0.307 64 M C 0.481 176.725 176.300 -0.093 0.000 1.149 64 M CA -0.620 54.675 55.300 -0.009 0.000 0.972 64 M CB 0.403 33.029 32.600 0.043 0.000 1.400 64 M HN 0.398 nan 8.290 nan 0.000 0.508 65 I N 1.394 121.899 120.570 -0.108 0.000 2.752 65 I HA 0.056 4.227 4.170 0.000 0.000 0.289 65 I C 1.302 177.271 176.117 -0.246 0.000 1.197 65 I CA 1.663 62.872 61.300 -0.152 0.000 1.432 65 I CB 0.406 38.380 38.000 -0.044 0.000 1.359 65 I HN 0.668 nan 8.210 nan 0.000 0.571 66 G N 4.096 112.532 108.800 -0.606 0.000 2.205 66 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 66 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 66 G C 0.421 175.080 174.900 -0.401 0.000 0.980 66 G CA 0.229 44.807 45.100 -0.870 0.000 0.632 66 G HN 0.688 nan 8.290 nan 0.000 0.533 67 N N 2.259 120.818 118.700 -0.236 0.000 2.345 67 N HA 0.329 5.069 4.740 0.000 0.000 0.243 67 N C -1.664 173.784 175.510 -0.103 0.000 1.246 67 N CA -0.358 52.629 53.050 -0.105 0.000 0.863 67 N CB 0.649 39.117 38.487 -0.031 0.000 1.096 67 N HN 0.306 nan 8.380 nan 0.000 0.446 68 P HA 0.052 nan 4.420 nan 0.000 0.272 68 P C -0.830 176.483 177.300 0.021 0.000 1.230 68 P CA -0.252 62.847 63.100 -0.002 0.000 0.788 68 P CB 0.560 32.286 31.700 0.043 0.000 0.949 69 D N 0.812 121.211 120.400 -0.001 0.000 2.531 69 D HA -0.028 4.612 4.640 0.000 0.000 0.239 69 D C 0.781 177.108 176.300 0.046 0.000 1.144 69 D CA 1.021 55.016 54.000 -0.008 0.000 0.869 69 D CB -0.262 40.521 40.800 -0.029 0.000 1.160 69 D HN 0.314 nan 8.370 nan 0.000 0.484 70 S N -0.095 115.652 115.700 0.078 0.000 3.382 70 S HA -0.132 4.338 4.470 0.000 0.000 0.293 70 S C 0.858 175.826 174.600 0.612 0.000 1.262 70 S CA 0.726 59.037 58.200 0.186 0.000 0.969 70 S CB -1.109 62.017 63.200 -0.123 0.000 1.136 70 S HN 0.773 nan 8.310 nan 0.000 0.635 71 G N -0.030 109.060 108.800 0.483 0.000 2.509 71 G HA2 0.697 4.657 3.960 0.000 0.000 0.269 71 G HA3 0.697 4.657 3.960 0.000 0.000 0.269 71 G C 0.903 176.123 174.900 0.533 0.000 1.416 71 G CA 0.332 45.737 45.100 0.508 0.000 1.052 71 G HN 1.519 nan 8.290 nan 0.000 0.542 72 G N -1.970 107.000 108.800 0.283 0.000 2.509 72 G HA2 -0.150 3.810 3.960 0.000 0.000 0.259 72 G HA3 -0.150 3.810 3.960 0.000 0.000 0.259 72 G C 0.054 175.098 174.900 0.240 0.000 1.169 72 G CA 0.149 45.388 45.100 0.232 0.000 0.953 72 G HN 1.476 nan 8.290 nan 0.000 0.563 73 V N 1.763 121.773 119.914 0.160 0.000 2.364 73 V HA 0.360 4.480 4.120 0.000 0.000 0.252 73 V C 0.651 176.594 176.094 -0.251 0.000 1.075 73 V CA 0.026 62.351 62.300 0.042 0.000 1.033 73 V CB -0.459 31.348 31.823 -0.026 0.000 1.116 73 V HN 0.455 nan 8.190 nan 0.000 0.488 74 W N 2.252 123.278 121.300 -0.456 0.000 1.738 74 W HA 0.569 5.229 4.660 0.000 0.000 0.433 74 W C 1.002 177.324 176.519 -0.327 0.000 1.942 74 W CA -0.871 56.115 57.345 -0.598 0.000 2.155 74 W CB 0.044 29.368 29.460 -0.227 0.000 1.489 74 W HN 0.532 nan 8.180 nan 0.000 0.768 75 A N 3.978 126.842 122.820 0.073 0.000 2.583 75 A HA 0.124 4.444 4.320 0.000 0.000 0.249 75 A C -1.981 175.724 177.584 0.202 0.000 1.035 75 A CA -0.294 51.803 52.037 0.100 0.000 0.777 75 A CB -1.392 17.722 19.000 0.191 0.000 0.942 75 A HN 0.205 nan 8.150 nan 0.000 0.516 76 P HA 0.410 nan 4.420 nan 0.000 0.283 76 P C -1.078 176.425 177.300 0.338 0.000 1.271 76 P CA -0.289 62.946 63.100 0.225 0.000 0.841 76 P CB 1.190 32.957 31.700 0.111 0.000 1.122 77 H N 0.427 119.646 119.070 0.248 0.000 2.727 77 H HA 0.538 5.095 4.556 0.000 0.000 0.330 77 H C -1.436 174.060 175.328 0.280 0.000 0.986 77 H CA -0.742 55.478 56.048 0.287 0.000 1.251 77 H CB 0.540 30.496 29.762 0.323 0.000 1.493 77 H HN 0.146 nan 8.280 nan 0.000 0.515 78 L N 5.134 126.268 121.223 -0.149 0.000 2.282 78 L HA 0.611 4.951 4.340 0.000 0.000 0.288 78 L C -0.758 176.091 176.870 -0.035 0.000 1.033 78 L CA 0.029 54.884 54.840 0.025 0.000 0.807 78 L CB 0.898 43.034 42.059 0.127 0.000 1.209 78 L HN 0.797 nan 8.230 nan 0.000 0.423 79 S N 3.623 119.495 115.700 0.287 0.000 2.651 79 S HA 0.644 5.114 4.470 0.000 0.000 0.279 79 S C -1.320 173.631 174.600 0.584 0.000 1.148 79 S CA -0.715 57.733 58.200 0.414 0.000 0.837 79 S CB 1.377 64.882 63.200 0.509 0.000 1.138 79 S HN 0.559 nan 8.310 nan 0.000 0.478 80 Y N 0.613 121.066 120.300 0.255 0.000 2.373 80 Y HA 0.700 5.250 4.550 0.000 0.000 0.336 80 Y C -0.576 175.258 175.900 -0.111 0.000 0.979 80 Y CA 0.027 58.157 58.100 0.050 0.000 1.080 80 Y CB 1.864 40.202 38.460 -0.204 0.000 1.190 80 Y HN 1.075 nan 8.280 nan 0.000 0.446 81 S N 4.364 119.798 115.700 -0.442 0.000 2.542 81 S HA 0.320 4.790 4.470 0.000 0.000 0.276 81 S C -1.712 172.776 174.600 -0.188 0.000 1.148 81 S CA -0.557 57.387 58.200 -0.427 0.000 0.886 81 S CB 0.788 63.304 63.200 -1.140 0.000 1.109 81 S HN 0.849 nan 8.310 nan 0.000 0.458 82 D N 2.585 122.897 120.400 -0.146 0.000 2.689 82 D HA -0.160 4.480 4.640 0.000 0.000 0.237 82 D C 0.937 177.144 176.300 -0.156 0.000 1.148 82 D CA 1.911 55.876 54.000 -0.058 0.000 0.656 82 D CB -1.667 39.179 40.800 0.077 0.000 1.050 82 D HN 1.694 nan 8.370 nan 0.000 0.426 83 G N 0.017 108.642 108.800 -0.292 0.000 2.148 83 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 83 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 83 G C 0.214 174.810 174.900 -0.506 0.000 0.981 83 G CA 1.121 46.063 45.100 -0.264 0.000 0.670 83 G HN 0.844 nan 8.290 nan 0.000 0.528 84 K N -1.189 118.647 120.400 -0.940 0.000 2.532 84 K HA 0.732 5.052 4.320 0.000 0.000 0.265 84 K C -0.775 175.249 176.600 -0.960 0.000 0.948 84 K CA -1.382 54.412 56.287 -0.821 0.000 0.842 84 K CB 1.244 33.351 32.500 -0.655 0.000 1.392 84 K HN -0.044 nan 8.250 nan 0.000 0.436 85 F N 0.900 120.606 119.950 -0.407 0.000 2.429 85 F HA 0.329 4.856 4.527 0.000 0.000 0.348 85 F C -0.428 175.310 175.800 -0.104 0.000 1.109 85 F CA 0.221 58.190 58.000 -0.052 0.000 1.232 85 F CB 0.625 39.631 39.000 0.011 0.000 1.157 85 F HN 0.382 nan 8.300 nan 0.000 0.564 86 W N 5.096 126.632 121.300 0.392 0.000 2.538 86 W HA 0.593 5.254 4.660 0.000 0.000 0.322 86 W C -1.362 175.410 176.519 0.422 0.000 1.028 86 W CA -0.777 56.798 57.345 0.383 0.000 1.228 86 W CB 1.255 30.918 29.460 0.337 0.000 1.356 86 W HN 0.146 nan 8.180 nan 0.000 0.452 87 L N 5.924 127.497 121.223 0.583 0.000 2.325 87 L HA 0.631 4.971 4.340 0.000 0.000 0.281 87 L C -1.045 176.043 176.870 0.363 0.000 1.004 87 L CA -0.773 54.277 54.840 0.349 0.000 0.823 87 L CB 0.535 42.581 42.059 -0.021 0.000 1.236 87 L HN 0.207 nan 8.230 nan 0.000 0.415 88 I N 6.278 127.053 120.570 0.342 0.000 2.377 88 I HA 0.445 4.615 4.170 0.000 0.000 0.293 88 I C -0.487 175.812 176.117 0.303 0.000 0.987 88 I CA -0.538 60.919 61.300 0.261 0.000 1.185 88 I CB 0.920 39.053 38.000 0.222 0.000 1.341 88 I HN 0.726 nan 8.210 nan 0.000 0.455 89 Y N 2.273 122.655 120.300 0.136 0.000 2.625 89 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 89 Y C -0.725 175.266 175.900 0.152 0.000 1.123 89 Y CA -1.017 57.156 58.100 0.121 0.000 1.046 89 Y CB 1.264 39.765 38.460 0.068 0.000 1.299 89 Y HN 0.430 nan 8.280 nan 0.000 0.464 90 T N 1.279 115.973 114.554 0.234 0.000 2.885 90 T HA 0.316 4.667 4.350 0.000 0.000 0.285 90 T C -1.656 173.195 174.700 0.251 0.000 1.019 90 T CA -0.588 61.580 62.100 0.112 0.000 1.010 90 T CB 1.479 70.352 68.868 0.009 0.000 1.022 90 T HN 0.654 nan 8.240 nan 0.000 0.466 91 D N 2.231 122.777 120.400 0.244 0.000 2.472 91 D HA 0.356 4.996 4.640 0.000 0.000 0.234 91 D C -0.599 175.707 176.300 0.009 0.000 1.088 91 D CA -0.473 53.663 54.000 0.227 0.000 0.882 91 D CB 0.556 41.594 40.800 0.396 0.000 1.037 91 D HN 0.178 nan 8.370 nan 0.000 0.520 92 V N 5.282 125.100 119.914 -0.160 0.000 2.530 92 V HA 0.201 4.321 4.120 0.000 0.000 0.282 92 V C 1.369 177.369 176.094 -0.156 0.000 1.048 92 V CA -0.233 61.844 62.300 -0.371 0.000 0.997 92 V CB 1.526 32.772 31.823 -0.961 0.000 0.987 92 V HN 0.412 nan 8.190 nan 0.000 0.477 93 K N 2.880 123.182 120.400 -0.164 0.000 2.350 93 K HA 0.281 4.601 4.320 0.000 0.000 0.196 93 K C -0.088 176.480 176.600 -0.054 0.000 1.084 93 K CA 0.562 56.810 56.287 -0.064 0.000 0.967 93 K CB 1.057 33.535 32.500 -0.037 0.000 0.950 93 K HN 0.464 nan 8.250 nan 0.000 0.512 94 V N 2.279 122.132 119.914 -0.102 0.000 2.487 94 V HA 0.200 4.320 4.120 0.000 0.000 0.298 94 V C 0.439 176.505 176.094 -0.048 0.000 1.028 94 V CA -0.651 61.621 62.300 -0.047 0.000 0.860 94 V CB 1.885 33.687 31.823 -0.036 0.000 0.991 94 V HN 0.030 nan 8.190 nan 0.000 0.427 95 V N 0.655 120.606 119.914 0.062 0.000 3.252 95 V HA 0.572 4.692 4.120 0.000 0.000 0.320 95 V C 0.113 176.310 176.094 0.171 0.000 1.459 95 V CA 0.091 62.492 62.300 0.169 0.000 1.095 95 V CB -0.054 31.961 31.823 0.319 0.000 0.997 95 V HN 0.812 nan 8.190 nan 0.000 0.469 96 E N 0.181 120.461 120.200 0.135 0.000 2.366 96 E HA 0.664 5.014 4.350 0.000 0.000 0.278 96 E C 0.089 176.796 176.600 0.179 0.000 0.923 96 E CA -0.172 56.318 56.400 0.151 0.000 0.761 96 E CB 2.361 32.131 29.700 0.117 0.000 1.231 96 E HN 0.622 nan 8.360 nan 0.000 0.443 97 G N 1.247 110.167 108.800 0.199 0.000 2.500 97 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 97 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 97 G C 0.266 175.307 174.900 0.235 0.000 1.283 97 G CA -0.486 44.747 45.100 0.221 0.000 0.960 97 G HN 0.417 nan 8.290 nan 0.000 0.528 98 Q N -0.813 119.076 119.800 0.149 0.000 2.230 98 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 98 Q C 0.928 176.939 176.000 0.018 0.000 0.963 98 Q CA 1.143 56.886 55.803 -0.100 0.000 0.866 98 Q CB 0.169 28.527 28.738 -0.633 0.000 0.931 98 Q HN 0.533 nan 8.270 nan 0.000 0.452 99 W N 0.297 121.766 121.300 0.281 0.000 2.497 99 W HA 0.377 5.037 4.660 0.000 0.000 0.359 99 W C 0.586 176.933 176.519 -0.287 0.000 1.131 99 W CA -0.776 56.630 57.345 0.101 0.000 1.280 99 W CB 0.880 30.330 29.460 -0.017 0.000 1.319 99 W HN -0.198 nan 8.180 nan 0.000 0.626 100 K N 1.312 121.408 120.400 -0.507 0.000 3.209 100 K HA 0.079 4.399 4.320 0.000 0.000 0.202 100 K C -0.802 175.483 176.600 -0.524 0.000 1.109 100 K CA -0.161 55.694 56.287 -0.721 0.000 0.968 100 K CB -0.280 31.352 32.500 -1.447 0.000 0.732 100 K HN 0.155 nan 8.250 nan 0.000 0.450 101 D N 1.125 121.343 120.400 -0.303 0.000 2.662 101 D HA 0.143 4.783 4.640 0.000 0.000 0.233 101 D C 0.429 176.469 176.300 -0.434 0.000 1.129 101 D CA 1.102 54.916 54.000 -0.309 0.000 0.851 101 D CB 1.047 41.728 40.800 -0.198 0.000 1.152 101 D HN 0.505 nan 8.370 nan 0.000 0.507 102 G N 1.482 109.910 108.800 -0.620 0.000 2.579 102 G HA2 0.390 4.350 3.960 0.000 0.000 0.292 102 G HA3 0.390 4.350 3.960 0.000 0.000 0.292 102 G C -1.677 172.741 174.900 -0.804 0.000 1.484 102 G CA -0.830 43.873 45.100 -0.662 0.000 0.813 102 G HN 0.445 nan 8.290 nan 0.000 0.515 103 H N 0.735 119.726 119.070 -0.132 0.000 2.637 103 H HA 0.453 5.009 4.556 0.000 0.000 0.363 103 H C -0.682 174.347 175.328 -0.498 0.000 1.131 103 H CA -0.825 55.071 56.048 -0.254 0.000 1.183 103 H CB 2.227 31.889 29.762 -0.167 0.000 1.637 103 H HN 0.354 nan 8.280 nan 0.000 0.531 104 N N 2.294 120.677 118.700 -0.528 0.000 2.419 104 N HA 0.232 4.972 4.740 0.000 0.000 0.277 104 N C -0.878 174.150 175.510 -0.803 0.000 1.006 104 N CA -0.237 52.495 53.050 -0.531 0.000 0.923 104 N CB 1.315 39.600 38.487 -0.338 0.000 1.140 104 N HN 0.437 nan 8.380 nan 0.000 0.488 105 Y N 0.286 120.312 120.300 -0.457 0.000 2.570 105 Y HA 0.546 5.097 4.550 0.000 0.000 0.345 105 Y C -0.207 175.457 175.900 -0.393 0.000 1.014 105 Y CA -1.216 56.606 58.100 -0.464 0.000 1.063 105 Y CB 1.631 39.694 38.460 -0.661 0.000 1.272 105 Y HN 0.290 nan 8.280 nan 0.000 0.477 106 L N 3.518 124.757 121.223 0.027 0.000 2.341 106 L HA 0.889 5.229 4.340 0.000 0.000 0.278 106 L C -1.163 175.851 176.870 0.239 0.000 1.005 106 L CA -0.855 54.054 54.840 0.115 0.000 0.818 106 L CB 1.477 43.551 42.059 0.026 0.000 1.259 106 L HN 0.466 nan 8.230 nan 0.000 0.418 107 V N 1.165 121.282 119.914 0.337 0.000 2.823 107 V HA 0.958 5.078 4.120 0.000 0.000 0.312 107 V C -0.244 176.099 176.094 0.413 0.000 1.072 107 V CA 0.075 62.589 62.300 0.357 0.000 0.937 107 V CB 1.533 33.592 31.823 0.393 0.000 1.013 107 V HN 0.960 nan 8.190 nan 0.000 0.430 108 T N -0.071 114.631 114.554 0.248 0.000 2.924 108 T HA 0.784 5.135 4.350 0.000 0.000 0.291 108 T C -0.717 173.835 174.700 -0.246 0.000 1.045 108 T CA -0.667 61.412 62.100 -0.036 0.000 1.015 108 T CB 1.616 70.210 68.868 -0.457 0.000 1.103 108 T HN 1.302 nan 8.240 nan 0.000 0.496 109 C N 1.594 120.481 119.300 -0.688 0.000 2.891 109 C HA 0.448 4.908 4.460 0.000 0.000 0.342 109 C C 0.823 175.503 174.990 -0.517 0.000 1.126 109 C CA -0.518 57.995 59.018 -0.841 0.000 1.322 109 C CB 1.011 27.674 27.740 -1.795 0.000 1.763 109 C HN 1.050 nan 8.230 nan 0.000 0.491 110 D N 1.269 121.458 120.400 -0.352 0.000 2.221 110 D HA 0.007 4.647 4.640 0.000 0.000 0.204 110 D C 0.914 177.184 176.300 -0.050 0.000 0.982 110 D CA 1.566 55.440 54.000 -0.210 0.000 0.857 110 D CB 0.285 40.988 40.800 -0.162 0.000 0.934 110 D HN 0.633 nan 8.370 nan 0.000 0.475 111 T N -1.265 113.231 114.554 -0.098 0.000 2.901 111 T HA 0.309 4.659 4.350 0.000 0.000 0.293 111 T C 0.766 175.325 174.700 -0.236 0.000 1.084 111 T CA -0.788 61.325 62.100 0.021 0.000 1.008 111 T CB 1.563 70.393 68.868 -0.063 0.000 1.170 111 T HN -0.267 nan 8.240 nan 0.000 0.509 112 I N 1.721 122.092 120.570 -0.331 0.000 2.315 112 I HA 0.028 4.199 4.170 0.000 0.000 0.248 112 I C 1.029 177.055 176.117 -0.151 0.000 1.117 112 I CA 1.616 62.527 61.300 -0.649 0.000 1.404 112 I CB 0.112 37.580 38.000 -0.887 0.000 1.071 112 I HN 0.738 nan 8.210 nan 0.000 0.419 113 D N -1.136 119.193 120.400 -0.117 0.000 2.593 113 D HA 0.262 4.902 4.640 0.000 0.000 0.241 113 D C 0.731 177.014 176.300 -0.028 0.000 1.257 113 D CA -0.094 53.900 54.000 -0.010 0.000 0.828 113 D CB -0.670 40.103 40.800 -0.045 0.000 1.049 113 D HN 0.214 nan 8.370 nan 0.000 0.490 114 G N -0.125 108.601 108.800 -0.124 0.000 2.543 114 G HA2 0.539 4.500 3.960 0.000 0.000 0.267 114 G HA3 0.539 4.500 3.960 0.000 0.000 0.267 114 G C -0.481 174.384 174.900 -0.060 0.000 1.406 114 G CA -0.621 44.398 45.100 -0.135 0.000 1.048 114 G HN 0.328 nan 8.290 nan 0.000 0.548 115 A N -0.800 121.980 122.820 -0.067 0.000 2.279 115 A HA 0.539 4.860 4.320 0.000 0.000 0.306 115 A C -0.755 176.831 177.584 0.004 0.000 1.300 115 A CA -0.583 51.470 52.037 0.026 0.000 0.925 115 A CB -0.194 18.812 19.000 0.011 0.000 1.152 115 A HN 0.432 nan 8.150 nan 0.000 0.544 116 W N 2.166 123.430 121.300 -0.059 0.000 2.126 116 W HA 0.363 5.024 4.660 0.000 0.000 0.346 116 W C 1.254 177.752 176.519 -0.034 0.000 1.279 116 W CA 0.534 57.848 57.345 -0.053 0.000 1.259 116 W CB 0.559 29.983 29.460 -0.061 0.000 1.133 116 W HN 0.820 nan 8.180 nan 0.000 0.592 117 S N 0.747 116.562 115.700 0.190 0.000 2.596 117 S HA 0.073 4.544 4.470 0.000 0.000 0.260 117 S C -0.166 174.518 174.600 0.140 0.000 1.336 117 S CA -0.810 57.460 58.200 0.117 0.000 0.993 117 S CB 0.523 63.770 63.200 0.078 0.000 0.923 117 S HN 0.383 nan 8.310 nan 0.000 0.567 118 D N 2.463 122.923 120.400 0.100 0.000 2.362 118 D HA 0.357 4.997 4.640 0.000 0.000 0.242 118 D C -1.993 174.383 176.300 0.126 0.000 1.132 118 D CA -1.103 52.954 54.000 0.094 0.000 0.907 118 D CB 0.336 41.175 40.800 0.065 0.000 1.195 118 D HN 0.410 nan 8.370 nan 0.000 0.429 119 P HA 0.182 nan 4.420 nan 0.000 0.271 119 P C -0.335 177.089 177.300 0.207 0.000 1.218 119 P CA -0.107 63.101 63.100 0.179 0.000 0.780 119 P CB 0.779 32.517 31.700 0.065 0.000 0.901 120 I N 2.764 123.478 120.570 0.240 0.000 2.339 120 I HA 0.188 4.358 4.170 0.000 0.000 0.290 120 I C 0.374 176.667 176.117 0.294 0.000 0.994 120 I CA -1.086 60.368 61.300 0.256 0.000 1.191 120 I CB 0.724 38.873 38.000 0.248 0.000 1.343 120 I HN 0.333 nan 8.210 nan 0.000 0.458 121 Y N 6.817 127.238 120.300 0.203 0.000 2.425 121 Y HA 0.197 4.747 4.550 0.000 0.000 0.331 121 Y C 0.106 176.022 175.900 0.027 0.000 1.157 121 Y CA 0.213 58.372 58.100 0.097 0.000 1.372 121 Y CB 0.736 39.244 38.460 0.079 0.000 1.253 121 Y HN 0.509 nan 8.280 nan 0.000 0.536 122 L N 3.661 124.382 121.223 -0.836 0.000 2.630 122 L HA 0.254 4.595 4.340 0.000 0.000 0.180 122 L C -0.034 176.355 176.870 -0.803 0.000 1.221 122 L CA 0.131 54.623 54.840 -0.578 0.000 0.853 122 L CB -0.200 41.628 42.059 -0.384 0.000 1.172 122 L HN 0.751 nan 8.230 nan 0.000 0.508 123 N N -2.941 115.197 118.700 -0.936 0.000 3.378 123 N HA 0.165 4.905 4.740 0.000 0.000 0.294 123 N C -0.623 174.684 175.510 -0.339 0.000 1.544 123 N CA -0.387 52.346 53.050 -0.527 0.000 0.872 123 N CB 1.409 39.778 38.487 -0.197 0.000 1.670 123 N HN -0.171 nan 8.380 nan 0.000 0.551 124 S N -1.238 114.413 115.700 -0.083 0.000 2.911 124 S HA 0.093 4.563 4.470 0.000 0.000 0.261 124 S C 0.737 175.245 174.600 -0.153 0.000 1.021 124 S CA 0.159 58.325 58.200 -0.057 0.000 1.222 124 S CB -0.279 63.013 63.200 0.152 0.000 1.171 124 S HN 0.692 nan 8.310 nan 0.000 0.669 125 S N 1.385 116.983 115.700 -0.169 0.000 2.547 125 S HA 0.401 4.871 4.470 0.000 0.000 0.235 125 S C 0.998 175.394 174.600 -0.340 0.000 0.980 125 S CA 0.536 58.551 58.200 -0.308 0.000 0.941 125 S CB 0.073 63.087 63.200 -0.309 0.000 0.763 125 S HN 0.696 nan 8.310 nan 0.000 0.532 126 G N 0.339 108.990 108.800 -0.248 0.000 2.340 126 G HA2 0.401 4.361 3.960 0.000 0.000 0.298 126 G HA3 0.401 4.361 3.960 0.000 0.000 0.298 126 G C -0.597 174.158 174.900 -0.242 0.000 1.498 126 G CA -0.727 44.199 45.100 -0.291 0.000 0.847 126 G HN 0.326 nan 8.290 nan 0.000 0.594 127 F N -0.669 119.204 119.950 -0.128 0.000 2.239 127 F HA 0.672 5.199 4.527 0.000 0.000 0.288 127 F C 0.719 176.559 175.800 0.066 0.000 1.225 127 F CA -0.002 57.953 58.000 -0.075 0.000 1.162 127 F CB 0.087 39.025 39.000 -0.103 0.000 1.484 127 F HN 0.426 nan 8.300 nan 0.000 0.512 128 D N -0.654 120.016 120.400 0.450 0.000 2.699 128 D HA -0.119 4.521 4.640 0.000 0.000 0.239 128 D C -2.496 173.884 176.300 0.133 0.000 1.136 128 D CA 0.459 54.660 54.000 0.335 0.000 0.668 128 D CB -1.726 39.296 40.800 0.370 0.000 1.060 128 D HN 0.367 nan 8.370 nan 0.000 0.429 129 P HA 0.255 nan 4.420 nan 0.000 0.275 129 P C -0.312 177.022 177.300 0.056 0.000 1.228 129 P CA -0.056 63.064 63.100 0.034 0.000 0.786 129 P CB 1.643 33.346 31.700 0.004 0.000 0.927 130 S N 1.809 117.478 115.700 -0.051 0.000 2.566 130 S HA 0.467 4.937 4.470 0.000 0.000 0.273 130 S C -1.525 172.955 174.600 -0.200 0.000 1.157 130 S CA -0.635 57.420 58.200 -0.242 0.000 0.938 130 S CB 0.488 63.483 63.200 -0.342 0.000 1.087 130 S HN 0.309 nan 8.310 nan 0.000 0.474 131 L N 5.277 126.425 121.223 -0.125 0.000 2.272 131 L HA 0.708 5.048 4.340 0.000 0.000 0.289 131 L C -1.074 175.712 176.870 -0.139 0.000 1.032 131 L CA -0.391 54.393 54.840 -0.092 0.000 0.810 131 L CB 0.872 42.878 42.059 -0.088 0.000 1.205 131 L HN 0.674 nan 8.230 nan 0.000 0.422 132 F N 4.816 124.598 119.950 -0.281 0.000 2.415 132 F HA 0.449 4.976 4.527 0.000 0.000 0.348 132 F C -0.331 175.308 175.800 -0.269 0.000 1.119 132 F CA -0.379 57.508 58.000 -0.187 0.000 1.069 132 F CB 0.566 39.550 39.000 -0.026 0.000 1.124 132 F HN 0.476 nan 8.300 nan 0.000 0.472 133 H N 4.798 123.515 119.070 -0.587 0.000 2.724 133 H HA 0.166 4.723 4.556 0.000 0.000 0.278 133 H C -0.544 174.277 175.328 -0.844 0.000 1.159 133 H CA -0.621 55.082 56.048 -0.574 0.000 1.254 133 H CB 0.669 30.220 29.762 -0.353 0.000 1.412 133 H HN 0.573 nan 8.280 nan 0.000 0.488 134 D N 1.624 121.645 120.400 -0.632 0.000 2.339 134 D HA -0.033 4.607 4.640 0.000 0.000 0.245 134 D C 1.243 177.513 176.300 -0.050 0.000 1.115 134 D CA -0.138 53.670 54.000 -0.320 0.000 0.917 134 D CB 1.284 42.203 40.800 0.198 0.000 1.192 134 D HN 0.427 nan 8.370 nan 0.000 0.428 135 E N 0.396 120.624 120.200 0.048 0.000 2.130 135 E HA -0.217 4.133 4.350 0.000 0.000 0.196 135 E C 1.022 177.659 176.600 0.062 0.000 0.998 135 E CA 1.658 58.094 56.400 0.060 0.000 0.806 135 E CB 0.011 29.757 29.700 0.076 0.000 0.738 135 E HN 0.531 nan 8.360 nan 0.000 0.459 136 D N -2.041 118.415 120.400 0.093 0.000 2.363 136 D HA 0.037 4.677 4.640 0.000 0.000 0.226 136 D C 1.273 177.610 176.300 0.061 0.000 1.020 136 D CA 0.875 54.926 54.000 0.085 0.000 0.892 136 D CB -0.013 40.859 40.800 0.119 0.000 0.900 136 D HN 0.239 nan 8.370 nan 0.000 0.531 137 G N -0.211 108.615 108.800 0.043 0.000 2.194 137 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 137 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 137 G C 0.301 175.199 174.900 -0.002 0.000 0.987 137 G CA -0.178 44.931 45.100 0.015 0.000 0.635 137 G HN 0.448 nan 8.290 nan 0.000 0.520 138 R N 0.223 120.736 120.500 0.022 0.000 2.490 138 R HA 0.614 4.954 4.340 0.000 0.000 0.278 138 R C -0.197 176.013 176.300 -0.150 0.000 1.069 138 R CA -0.116 55.946 56.100 -0.064 0.000 1.080 138 R CB 0.599 30.893 30.300 -0.010 0.000 1.030 138 R HN 0.080 nan 8.270 nan 0.000 0.491 139 K N 1.714 121.909 120.400 -0.341 0.000 2.259 139 K HA 0.378 4.698 4.320 0.000 0.000 0.252 139 K C -1.525 174.797 176.600 -0.463 0.000 0.936 139 K CA -0.377 55.737 56.287 -0.288 0.000 0.810 139 K CB 1.382 33.788 32.500 -0.156 0.000 1.143 139 K HN 0.365 nan 8.250 nan 0.000 0.427 140 Y N 1.671 121.989 120.300 0.029 0.000 2.373 140 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 140 Y C -0.909 175.001 175.900 0.017 0.000 0.979 140 Y CA -1.058 57.087 58.100 0.074 0.000 1.080 140 Y CB 1.489 40.022 38.460 0.123 0.000 1.190 140 Y HN 0.329 nan 8.280 nan 0.000 0.446 141 L N 5.472 126.771 121.223 0.127 0.000 2.276 141 L HA 0.719 5.059 4.340 0.000 0.000 0.286 141 L C -0.545 176.339 176.870 0.023 0.000 1.061 141 L CA -0.523 54.336 54.840 0.032 0.000 0.807 141 L CB 0.704 42.758 42.059 -0.009 0.000 1.177 141 L HN 0.481 nan 8.230 nan 0.000 0.429 142 V N 3.299 123.191 119.914 -0.036 0.000 2.769 142 V HA 0.776 4.896 4.120 0.000 0.000 0.312 142 V C -0.621 175.435 176.094 -0.064 0.000 1.058 142 V CA -0.635 61.626 62.300 -0.066 0.000 0.952 142 V CB 1.647 33.389 31.823 -0.135 0.000 1.019 142 V HN 0.976 nan 8.190 nan 0.000 0.445 143 N N 2.211 120.888 118.700 -0.040 0.000 3.046 143 N HA 0.402 5.142 4.740 0.000 0.000 0.243 143 N C -0.871 174.626 175.510 -0.022 0.000 1.452 143 N CA -0.887 52.138 53.050 -0.041 0.000 0.882 143 N CB 2.105 40.563 38.487 -0.049 0.000 1.425 143 N HN 0.885 nan 8.380 nan 0.000 0.517 144 M N -0.416 119.137 119.600 -0.079 0.000 2.240 144 M HA 0.394 4.874 4.480 0.000 0.000 0.333 144 M C -1.117 175.155 176.300 -0.046 0.000 1.110 144 M CA 0.091 55.344 55.300 -0.078 0.000 1.173 144 M CB 0.061 32.525 32.600 -0.227 0.000 1.458 144 M HN 0.538 nan 8.290 nan 0.000 0.458 145 Y N 3.239 123.501 120.300 -0.064 0.000 2.334 145 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 145 Y C -1.405 174.477 175.900 -0.029 0.000 0.960 145 Y CA -0.517 57.577 58.100 -0.010 0.000 1.164 145 Y CB 0.841 39.360 38.460 0.098 0.000 1.155 145 Y HN 0.820 nan 8.280 nan 0.000 0.478 146 W N 7.936 128.977 121.300 -0.432 0.000 2.338 146 W HA 0.245 4.905 4.660 0.000 0.000 0.307 146 W C -1.162 175.213 176.519 -0.241 0.000 1.167 146 W CA -0.343 56.788 57.345 -0.357 0.000 1.208 146 W CB 1.283 30.532 29.460 -0.351 0.000 1.228 146 W HN 0.560 nan 8.180 nan 0.000 0.499 147 D N 4.900 124.830 120.400 -0.783 0.000 2.381 147 D HA 0.033 4.673 4.640 0.000 0.000 0.235 147 D C 1.218 177.037 176.300 -0.802 0.000 1.068 147 D CA -0.160 53.487 54.000 -0.588 0.000 0.832 147 D CB 0.777 41.381 40.800 -0.327 0.000 1.101 147 D HN 0.552 nan 8.370 nan 0.000 0.515 148 H N 2.539 121.306 119.070 -0.506 0.000 2.563 148 H HA 0.224 4.780 4.556 0.000 0.000 0.264 148 H C 0.027 175.072 175.328 -0.473 0.000 0.957 148 H CA -0.205 55.528 56.048 -0.525 0.000 1.173 148 H CB 0.275 29.582 29.762 -0.758 0.000 1.420 148 H HN 0.122 nan 8.280 nan 0.000 0.551 149 R N 0.959 120.894 120.500 -0.942 0.000 2.623 149 R HA 0.059 4.400 4.340 0.000 0.000 0.271 149 R C 1.433 177.593 176.300 -0.234 0.000 1.043 149 R CA 0.131 55.843 56.100 -0.646 0.000 1.083 149 R CB 1.086 30.921 30.300 -0.775 0.000 0.974 149 R HN -0.063 nan 8.270 nan 0.000 0.436 150 V N 1.835 121.683 119.914 -0.110 0.000 2.282 150 V HA -0.268 3.852 4.120 0.000 0.000 0.249 150 V C 1.336 177.448 176.094 0.030 0.000 1.057 150 V CA 2.367 64.650 62.300 -0.027 0.000 1.032 150 V CB -0.480 31.346 31.823 0.005 0.000 0.645 150 V HN 0.918 nan 8.190 nan 0.000 0.447 151 D N -1.736 118.732 120.400 0.114 0.000 2.352 151 D HA 0.037 4.677 4.640 0.000 0.000 0.236 151 D C 0.210 176.464 176.300 -0.077 0.000 1.148 151 D CA -0.024 54.000 54.000 0.039 0.000 0.844 151 D CB -0.424 40.379 40.800 0.005 0.000 0.933 151 D HN 0.542 nan 8.370 nan 0.000 0.507 152 H N -1.110 117.914 119.070 -0.078 0.000 2.768 152 H HA 0.318 4.874 4.556 0.000 0.000 0.371 152 H C -1.027 174.270 175.328 -0.052 0.000 1.151 152 H CA -0.912 55.099 56.048 -0.063 0.000 1.165 152 H CB 1.225 30.916 29.762 -0.118 0.000 1.722 152 H HN 0.018 nan 8.280 nan 0.000 0.543 153 H N 3.904 122.980 119.070 0.010 0.000 2.819 153 H HA 0.127 4.684 4.556 0.000 0.000 0.303 153 H C -1.724 173.566 175.328 -0.062 0.000 1.058 153 H CA -1.800 54.243 56.048 -0.008 0.000 1.471 153 H CB 1.006 30.769 29.762 0.002 0.000 1.480 153 H HN 0.443 nan 8.280 nan 0.000 0.517 154 P HA -0.183 nan 4.420 nan 0.000 0.217 154 P C -0.414 176.349 177.300 -0.895 0.000 1.148 154 P CA 1.361 63.820 63.100 -1.069 0.000 0.828 154 P CB 0.074 30.931 31.700 -1.403 0.000 0.783 155 F N -1.731 117.835 119.950 -0.640 0.000 2.451 155 F HA 0.157 4.684 4.527 0.000 0.000 0.356 155 F C 1.476 177.323 175.800 0.078 0.000 1.178 155 F CA -0.658 57.249 58.000 -0.154 0.000 1.210 155 F CB -0.247 38.764 39.000 0.019 0.000 1.504 155 F HN -0.124 nan 8.300 nan 0.000 0.598 156 Y N 2.188 122.504 120.300 0.026 0.000 2.571 156 Y HA 0.250 4.800 4.550 0.000 0.000 0.294 156 Y C 1.302 177.233 175.900 0.052 0.000 1.141 156 Y CA 0.843 58.979 58.100 0.061 0.000 1.308 156 Y CB -0.189 38.340 38.460 0.115 0.000 1.002 156 Y HN 0.601 nan 8.280 nan 0.000 0.551 157 G N -0.294 108.593 108.800 0.145 0.000 2.298 157 G HA2 -0.010 3.950 3.960 0.000 0.000 0.309 157 G HA3 -0.010 3.950 3.960 0.000 0.000 0.309 157 G C -1.686 173.288 174.900 0.122 0.000 1.279 157 G CA -0.538 44.592 45.100 0.049 0.000 1.042 157 G HN -0.058 nan 8.290 nan 0.000 0.480 158 I N 1.036 121.664 120.570 0.096 0.000 2.321 158 I HA 0.566 4.736 4.170 0.000 0.000 0.291 158 I C 0.667 176.820 176.117 0.060 0.000 0.998 158 I CA -0.878 60.472 61.300 0.084 0.000 1.227 158 I CB 0.617 38.654 38.000 0.063 0.000 1.368 158 I HN 0.526 nan 8.210 nan 0.000 0.466 159 V N 8.198 128.162 119.914 0.084 0.000 2.617 159 V HA 0.583 4.703 4.120 0.000 0.000 0.298 159 V C -0.668 175.445 176.094 0.033 0.000 1.048 159 V CA -0.558 61.790 62.300 0.080 0.000 0.964 159 V CB 2.342 34.291 31.823 0.211 0.000 1.004 159 V HN 0.650 nan 8.190 nan 0.000 0.466 160 L N 5.426 126.662 121.223 0.023 0.000 2.408 160 L HA 0.681 5.022 4.340 0.000 0.000 0.268 160 L C -0.828 176.105 176.870 0.105 0.000 0.986 160 L CA -0.145 54.687 54.840 -0.014 0.000 0.820 160 L CB 1.811 43.734 42.059 -0.226 0.000 1.303 160 L HN 0.829 nan 8.230 nan 0.000 0.411 161 Q N 2.743 122.635 119.800 0.153 0.000 2.340 161 Q HA 0.281 4.621 4.340 0.000 0.000 0.276 161 Q C -1.539 174.604 176.000 0.239 0.000 1.048 161 Q CA -0.688 55.246 55.803 0.219 0.000 0.832 161 Q CB 2.345 31.177 28.738 0.155 0.000 1.373 161 Q HN 0.705 nan 8.270 nan 0.000 0.409 162 E N 1.807 122.142 120.200 0.225 0.000 2.373 162 E HA 0.054 4.404 4.350 0.000 0.000 0.267 162 E C -1.597 175.008 176.600 0.008 0.000 1.032 162 E CA -0.143 56.232 56.400 -0.041 0.000 0.889 162 E CB 0.666 30.276 29.700 -0.149 0.000 0.984 162 E HN 0.472 nan 8.360 nan 0.000 0.425 163 Y N 3.098 123.288 120.300 -0.183 0.000 2.331 163 Y HA 0.220 4.770 4.550 0.000 0.000 0.338 163 Y C -0.489 175.353 175.900 -0.097 0.000 0.976 163 Y CA -0.714 57.328 58.100 -0.096 0.000 1.137 163 Y CB 1.526 39.944 38.460 -0.069 0.000 1.172 163 Y HN 0.365 nan 8.280 nan 0.000 0.478 164 S N 5.397 120.712 115.700 -0.641 0.000 2.416 164 S HA 0.219 4.689 4.470 0.000 0.000 0.287 164 S C 0.717 174.863 174.600 -0.755 0.000 1.139 164 S CA -0.547 57.343 58.200 -0.516 0.000 1.058 164 S CB 0.364 63.388 63.200 -0.294 0.000 0.967 164 S HN 0.723 nan 8.310 nan 0.000 0.495 165 V N 5.382 125.072 119.914 -0.375 0.000 2.343 165 V HA -0.118 4.002 4.120 0.000 0.000 0.247 165 V C 2.532 178.594 176.094 -0.054 0.000 1.051 165 V CA 2.174 64.427 62.300 -0.077 0.000 1.036 165 V CB -0.736 31.195 31.823 0.180 0.000 0.654 165 V HN 0.936 nan 8.190 nan 0.000 0.451 166 E N -0.181 119.975 120.200 -0.074 0.000 2.047 166 E HA -0.248 4.102 4.350 0.000 0.000 0.191 166 E C 2.273 178.842 176.600 -0.053 0.000 0.987 166 E CA 1.379 57.755 56.400 -0.039 0.000 0.799 166 E CB -0.032 29.648 29.700 -0.034 0.000 0.752 166 E HN 0.665 nan 8.360 nan 0.000 0.449 167 Q N -0.116 119.621 119.800 -0.104 0.000 2.378 167 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 167 Q C -0.136 175.824 176.000 -0.067 0.000 0.954 167 Q CA 0.370 56.125 55.803 -0.079 0.000 0.901 167 Q CB 0.222 28.908 28.738 -0.087 0.000 0.981 167 Q HN 0.129 nan 8.270 nan 0.000 0.483 168 K N 1.065 121.383 120.400 -0.137 0.000 3.162 168 K HA -0.211 4.109 4.320 0.000 0.000 0.268 168 K C -0.891 175.767 176.600 0.096 0.000 1.062 168 K CA 0.885 57.181 56.287 0.015 0.000 0.769 168 K CB -1.621 30.957 32.500 0.131 0.000 1.274 168 K HN 0.357 nan 8.250 nan 0.000 0.478 169 K N -1.381 118.958 120.400 -0.101 0.000 2.642 169 K HA 0.439 4.759 4.320 0.000 0.000 0.290 169 K C -0.881 175.730 176.600 0.018 0.000 1.006 169 K CA -1.242 55.100 56.287 0.092 0.000 0.869 169 K CB 0.946 33.489 32.500 0.072 0.000 1.499 169 K HN -0.023 nan 8.250 nan 0.000 0.403 170 L N 1.856 123.168 121.223 0.150 0.000 2.426 170 L HA 0.444 4.784 4.340 0.000 0.000 0.271 170 L C 0.258 177.157 176.870 0.048 0.000 1.169 170 L CA -0.736 54.176 54.840 0.119 0.000 0.836 170 L CB 0.953 43.083 42.059 0.118 0.000 1.112 170 L HN 0.571 nan 8.230 nan 0.000 0.465 171 V N -0.466 119.466 119.914 0.031 0.000 3.074 171 V HA 1.031 5.151 4.120 0.000 0.000 0.314 171 V C 0.334 176.460 176.094 0.054 0.000 1.117 171 V CA 0.001 62.315 62.300 0.022 0.000 1.014 171 V CB 1.096 32.908 31.823 -0.018 0.000 1.057 171 V HN 1.047 nan 8.190 nan 0.000 0.438 172 G N 1.454 110.284 108.800 0.048 0.000 2.697 172 G HA2 -0.092 3.868 3.960 0.000 0.000 0.240 172 G HA3 -0.092 3.868 3.960 0.000 0.000 0.240 172 G C -0.544 174.400 174.900 0.073 0.000 1.346 172 G CA 0.196 45.332 45.100 0.059 0.000 0.887 172 G HN 1.192 nan 8.290 nan 0.000 0.569 173 E N 1.552 121.796 120.200 0.073 0.000 2.249 173 E HA 0.467 4.817 4.350 0.000 0.000 0.280 173 E C -2.047 174.629 176.600 0.127 0.000 1.016 173 E CA -1.713 54.733 56.400 0.078 0.000 0.830 173 E CB 1.303 31.028 29.700 0.043 0.000 1.081 173 E HN 0.421 nan 8.360 nan 0.000 0.395 174 P HA 0.188 nan 4.420 nan 0.000 0.275 174 P C -0.470 176.904 177.300 0.123 0.000 1.227 174 P CA -0.265 62.923 63.100 0.146 0.000 0.781 174 P CB 0.834 32.620 31.700 0.143 0.000 0.906 175 K N 2.683 123.181 120.400 0.164 0.000 2.468 175 K HA 0.426 4.746 4.320 0.000 0.000 0.252 175 K C -0.225 176.430 176.600 0.091 0.000 0.932 175 K CA -0.907 55.468 56.287 0.147 0.000 0.794 175 K CB 2.010 34.687 32.500 0.295 0.000 1.241 175 K HN 0.357 nan 8.250 nan 0.000 0.428 176 I N 4.852 125.438 120.570 0.026 0.000 2.517 176 I HA 0.058 4.228 4.170 0.000 0.000 0.285 176 I C 1.672 177.829 176.117 0.067 0.000 1.106 176 I CA 0.224 61.529 61.300 0.009 0.000 1.402 176 I CB -0.092 37.875 38.000 -0.055 0.000 1.399 176 I HN 0.645 nan 8.210 nan 0.000 0.535 177 I N 3.282 123.901 120.570 0.081 0.000 4.057 177 I HA 0.363 4.533 4.170 0.000 0.000 0.334 177 I C -0.185 176.102 176.117 0.282 0.000 1.308 177 I CA 0.213 61.607 61.300 0.157 0.000 1.125 177 I CB 0.554 38.600 38.000 0.076 0.000 1.034 177 I HN 0.314 nan 8.210 nan 0.000 0.401 178 F N 1.652 121.587 119.950 -0.025 0.000 2.688 178 F HA 0.365 4.892 4.527 0.000 0.000 0.332 178 F C -0.029 175.734 175.800 -0.062 0.000 1.131 178 F CA -0.908 57.066 58.000 -0.043 0.000 1.113 178 F CB 1.245 40.157 39.000 -0.147 0.000 1.359 178 F HN -0.258 nan 8.300 nan 0.000 0.551 179 K N 3.349 123.401 120.400 -0.579 0.000 2.379 179 K HA 0.473 4.793 4.320 0.000 0.000 0.194 179 K C 0.833 177.046 176.600 -0.644 0.000 1.031 179 K CA 0.745 56.735 56.287 -0.495 0.000 1.037 179 K CB 0.037 32.308 32.500 -0.381 0.000 0.824 179 K HN 1.018 nan 8.250 nan 0.000 0.516 180 G N 1.076 109.049 108.800 -1.378 0.000 2.631 180 G HA2 -0.235 3.726 3.960 0.000 0.000 0.504 180 G HA3 -0.235 3.726 3.960 0.000 0.000 0.504 180 G C -0.077 174.488 174.900 -0.558 0.000 1.306 180 G CA -0.329 44.206 45.100 -0.942 0.000 0.897 180 G HN 0.196 nan 8.290 nan 0.000 0.520 181 T N -2.995 111.430 114.554 -0.216 0.000 2.893 181 T HA 0.574 4.924 4.350 0.000 0.000 0.279 181 T C 1.383 175.986 174.700 -0.162 0.000 0.991 181 T CA 0.841 62.861 62.100 -0.134 0.000 0.950 181 T CB 1.407 70.253 68.868 -0.038 0.000 1.223 181 T HN 1.151 nan 8.240 nan 0.000 0.585 182 D N -0.100 120.213 120.400 -0.146 0.000 2.350 182 D HA -0.066 4.574 4.640 0.000 0.000 0.216 182 D C 1.869 178.057 176.300 -0.188 0.000 0.968 182 D CA 0.551 54.451 54.000 -0.168 0.000 0.894 182 D CB -0.648 40.066 40.800 -0.143 0.000 0.909 182 D HN 0.499 nan 8.370 nan 0.000 0.520 183 L N -0.548 120.573 121.223 -0.170 0.000 2.083 183 L HA -0.120 4.220 4.340 0.000 0.000 0.209 183 L C 1.208 177.964 176.870 -0.189 0.000 1.083 183 L CA 0.760 55.494 54.840 -0.177 0.000 0.752 183 L CB -0.230 41.748 42.059 -0.136 0.000 0.899 183 L HN 0.001 nan 8.230 nan 0.000 0.433 184 R N -1.352 119.035 120.500 -0.190 0.000 3.906 184 R HA -0.252 4.088 4.340 0.000 0.000 0.449 184 R C 0.780 177.007 176.300 -0.121 0.000 0.241 184 R CA 1.103 57.080 56.100 -0.206 0.000 1.420 184 R CB -1.445 28.541 30.300 -0.523 0.000 1.053 184 R HN 0.313 nan 8.270 nan 0.000 0.539 185 I N -0.662 119.883 120.570 -0.041 0.000 6.572 185 I HA -0.255 3.916 4.170 0.000 0.000 0.126 185 I C 0.004 175.901 176.117 -0.366 0.000 1.771 185 I CA 1.258 62.136 61.300 -0.704 0.000 2.241 185 I CB -1.985 35.665 38.000 -0.584 0.000 3.401 185 I HN 0.462 nan 8.210 nan 0.000 0.227 186 T N 1.920 116.505 114.554 0.051 0.000 2.738 186 T HA 0.512 4.862 4.350 0.000 0.000 0.293 186 T C 0.787 175.705 174.700 0.364 0.000 0.913 186 T CA 0.364 62.576 62.100 0.186 0.000 1.103 186 T CB 1.381 70.332 68.868 0.138 0.000 0.880 186 T HN 0.682 nan 8.240 nan 0.000 0.526 187 G N 0.928 109.900 108.800 0.286 0.000 3.085 187 G HA2 0.584 4.545 3.960 0.000 0.000 0.264 187 G HA3 0.584 4.545 3.960 0.000 0.000 0.264 187 G C 0.573 175.517 174.900 0.072 0.000 1.206 187 G CA -0.126 45.138 45.100 0.274 0.000 0.809 187 G HN 0.999 nan 8.290 nan 0.000 0.592 188 G N 0.734 109.542 108.800 0.014 0.000 2.390 188 G HA2 -0.170 3.790 3.960 0.000 0.000 0.299 188 G HA3 -0.170 3.790 3.960 0.000 0.000 0.299 188 G C -1.711 172.922 174.900 -0.445 0.000 1.002 188 G CA 0.426 45.311 45.100 -0.359 0.000 0.979 188 G HN 0.596 nan 8.290 nan 0.000 0.513 189 P HA 0.252 nan 4.420 nan 0.000 0.276 189 P C -0.405 176.566 177.300 -0.549 0.000 1.235 189 P CA 0.336 63.235 63.100 -0.336 0.000 0.772 189 P CB 0.909 32.486 31.700 -0.205 0.000 0.871 190 H N 2.383 121.368 119.070 -0.141 0.000 2.759 190 H HA 0.395 4.951 4.556 0.000 0.000 0.354 190 H C -0.136 174.920 175.328 -0.454 0.000 1.074 190 H CA -0.647 55.243 56.048 -0.263 0.000 1.226 190 H CB 1.512 31.225 29.762 -0.082 0.000 1.648 190 H HN 0.310 nan 8.280 nan 0.000 0.529 191 L N 3.450 124.391 121.223 -0.470 0.000 2.322 191 L HA 0.391 4.731 4.340 0.000 0.000 0.279 191 L C -0.920 175.578 176.870 -0.619 0.000 1.036 191 L CA -0.693 53.803 54.840 -0.574 0.000 0.807 191 L CB 0.724 42.233 42.059 -0.917 0.000 1.226 191 L HN 0.478 nan 8.230 nan 0.000 0.433 192 Y N 1.283 121.687 120.300 0.173 0.000 2.421 192 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 192 Y C -0.344 175.800 175.900 0.407 0.000 0.996 192 Y CA -1.157 57.189 58.100 0.410 0.000 1.046 192 Y CB 1.735 40.448 38.460 0.422 0.000 1.226 192 Y HN 0.325 nan 8.280 nan 0.000 0.445 193 K N 3.968 124.725 120.400 0.596 0.000 2.263 193 K HA 0.648 4.969 4.320 0.000 0.000 0.282 193 K C -1.624 175.171 176.600 0.325 0.000 1.089 193 K CA 0.135 56.607 56.287 0.309 0.000 0.907 193 K CB -0.054 32.574 32.500 0.213 0.000 1.148 193 K HN 0.673 nan 8.250 nan 0.000 0.470 194 I N 4.544 125.321 120.570 0.345 0.000 2.499 194 I HA 0.292 4.463 4.170 0.000 0.000 0.288 194 I C 0.320 176.555 176.117 0.196 0.000 1.048 194 I CA -0.974 60.468 61.300 0.236 0.000 1.062 194 I CB 1.770 39.800 38.000 0.051 0.000 1.238 194 I HN 0.765 nan 8.210 nan 0.000 0.426 195 N N 3.875 122.604 118.700 0.049 0.000 1.170 195 N HA -0.222 4.518 4.740 0.000 0.000 0.121 195 N C 0.963 176.455 175.510 -0.030 0.000 0.786 195 N CA 2.184 55.239 53.050 0.009 0.000 0.876 195 N CB -0.859 37.647 38.487 0.031 0.000 1.094 195 N HN 0.956 nan 8.380 nan 0.000 0.586 196 G N -1.472 107.246 108.800 -0.136 0.000 3.448 196 G HA2 0.354 4.314 3.960 0.000 0.000 0.261 196 G HA3 0.354 4.314 3.960 0.000 0.000 0.261 196 G C -0.625 174.005 174.900 -0.451 0.000 1.173 196 G CA 0.146 45.064 45.100 -0.304 0.000 0.835 196 G HN 0.374 nan 8.290 nan 0.000 0.534 197 Y N -0.969 119.226 120.300 -0.174 0.000 2.485 197 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 197 Y C -0.642 175.086 175.900 -0.287 0.000 0.998 197 Y CA -1.457 56.461 58.100 -0.303 0.000 1.059 197 Y CB 1.507 39.589 38.460 -0.631 0.000 1.234 197 Y HN 0.054 nan 8.280 nan 0.000 0.461 198 Y N 2.001 122.308 120.300 0.012 0.000 2.383 198 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 198 Y C -0.892 175.037 175.900 0.049 0.000 0.986 198 Y CA -0.601 57.535 58.100 0.058 0.000 1.175 198 Y CB 0.123 38.580 38.460 -0.006 0.000 1.152 198 Y HN 0.437 nan 8.280 nan 0.000 0.511 199 Y N 4.013 124.497 120.300 0.306 0.000 2.341 199 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 199 Y C -0.368 175.630 175.900 0.164 0.000 0.997 199 Y CA -0.853 57.405 58.100 0.263 0.000 1.149 199 Y CB 0.979 39.612 38.460 0.289 0.000 1.171 199 Y HN 0.446 nan 8.280 nan 0.000 0.494 200 L N 6.078 127.342 121.223 0.070 0.000 2.276 200 L HA 0.510 4.850 4.340 0.000 0.000 0.286 200 L C -1.388 175.398 176.870 -0.140 0.000 1.024 200 L CA -0.712 53.968 54.840 -0.267 0.000 0.826 200 L CB 0.636 42.127 42.059 -0.947 0.000 1.211 200 L HN 0.604 nan 8.230 nan 0.000 0.422 201 L N 5.742 126.985 121.223 0.032 0.000 2.275 201 L HA 0.765 5.105 4.340 0.000 0.000 0.288 201 L C 0.003 176.858 176.870 -0.025 0.000 1.046 201 L CA 0.386 55.285 54.840 0.098 0.000 0.805 201 L CB 1.405 43.677 42.059 0.355 0.000 1.193 201 L HN 0.847 nan 8.230 nan 0.000 0.426 202 T N 2.229 116.756 114.554 -0.045 0.000 2.916 202 T HA 0.908 5.258 4.350 0.000 0.000 0.292 202 T C -0.369 174.308 174.700 -0.038 0.000 1.064 202 T CA -0.512 61.559 62.100 -0.048 0.000 1.011 202 T CB 1.522 70.418 68.868 0.047 0.000 1.152 202 T HN 0.868 nan 8.240 nan 0.000 0.510 203 A N 1.046 123.831 122.820 -0.058 0.000 2.301 203 A HA 0.759 5.079 4.320 0.000 0.000 0.312 203 A C -0.092 177.545 177.584 0.089 0.000 1.182 203 A CA -0.659 51.378 52.037 -0.000 0.000 0.826 203 A CB 0.470 19.487 19.000 0.028 0.000 1.134 203 A HN 0.887 nan 8.150 nan 0.000 0.501 204 E N -0.003 120.252 120.200 0.092 0.000 2.446 204 E HA 0.559 4.909 4.350 0.000 0.000 0.276 204 E C 0.500 177.153 176.600 0.088 0.000 0.969 204 E CA -0.498 55.939 56.400 0.061 0.000 0.800 204 E CB 1.790 31.499 29.700 0.016 0.000 1.341 204 E HN 1.420 nan 8.360 nan 0.000 0.460 205 G N 0.258 109.051 108.800 -0.012 0.000 2.189 205 G HA2 -0.179 3.781 3.960 0.000 0.000 0.267 205 G HA3 -0.179 3.781 3.960 0.000 0.000 0.267 205 G C 0.593 175.493 174.900 -0.001 0.000 0.975 205 G CA 0.455 45.538 45.100 -0.028 0.000 0.644 205 G HN 1.305 nan 8.290 nan 0.000 0.537 206 G N -2.149 106.652 108.800 0.002 0.000 2.716 206 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 206 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 206 G C 0.397 175.169 174.900 -0.213 0.000 1.337 206 G CA 0.718 45.785 45.100 -0.055 0.000 0.829 206 G HN 1.626 nan 8.290 nan 0.000 0.599 207 T N 1.101 115.436 114.554 -0.364 0.000 3.361 207 T HA 0.197 4.547 4.350 0.000 0.000 0.251 207 T C 1.616 176.119 174.700 -0.329 0.000 1.131 207 T CA 1.566 63.236 62.100 -0.716 0.000 1.001 207 T CB -0.386 68.210 68.868 -0.452 0.000 1.003 207 T HN 0.574 nan 8.240 nan 0.000 0.558 208 R N -0.888 119.499 120.500 -0.187 0.000 2.417 208 R HA 0.336 4.676 4.340 0.000 0.000 0.189 208 R C 0.876 177.062 176.300 -0.189 0.000 1.249 208 R CA -0.411 55.562 56.100 -0.210 0.000 1.171 208 R CB -0.072 30.187 30.300 -0.069 0.000 2.071 208 R HN 0.211 nan 8.270 nan 0.000 0.537 209 Y N 0.505 120.860 120.300 0.092 0.000 2.561 209 Y HA 0.053 4.603 4.550 0.000 0.000 0.291 209 Y C 1.120 177.182 175.900 0.271 0.000 1.141 209 Y CA 0.810 59.007 58.100 0.162 0.000 1.303 209 Y CB -0.246 38.279 38.460 0.108 0.000 1.015 209 Y HN 0.439 nan 8.280 nan 0.000 0.547 210 N N -1.314 117.555 118.700 0.281 0.000 2.322 210 N HA -0.045 4.696 4.740 0.000 0.000 0.194 210 N C 0.049 175.650 175.510 0.152 0.000 1.126 210 N CA -0.116 53.019 53.050 0.142 0.000 0.845 210 N CB -0.040 38.419 38.487 -0.047 0.000 0.976 210 N HN 0.385 nan 8.380 nan 0.000 0.475 211 H N 1.020 120.140 119.070 0.084 0.000 2.972 211 H HA 0.264 4.820 4.556 0.000 0.000 0.343 211 H C -0.411 174.960 175.328 0.072 0.000 1.054 211 H CA -0.314 55.774 56.048 0.067 0.000 1.412 211 H CB 0.569 30.380 29.762 0.081 0.000 1.385 211 H HN 0.165 nan 8.280 nan 0.000 0.600 212 A N 2.954 125.762 122.820 -0.019 0.000 2.594 212 A HA 0.618 4.938 4.320 0.000 0.000 0.295 212 A C -1.369 176.106 177.584 -0.181 0.000 1.071 212 A CA -0.187 51.790 52.037 -0.100 0.000 0.685 212 A CB 1.385 20.363 19.000 -0.036 0.000 1.285 212 A HN 0.794 nan 8.150 nan 0.000 0.405 213 A N 1.034 123.757 122.820 -0.162 0.000 2.276 213 A HA 0.723 5.043 4.320 0.000 0.000 0.316 213 A C 0.066 177.589 177.584 -0.101 0.000 1.229 213 A CA -0.196 51.769 52.037 -0.119 0.000 0.851 213 A CB 0.193 19.131 19.000 -0.104 0.000 1.165 213 A HN 0.821 nan 8.150 nan 0.000 0.513 214 T N 2.617 117.137 114.554 -0.057 0.000 2.855 214 T HA 0.610 4.960 4.350 0.000 0.000 0.281 214 T C -0.526 174.157 174.700 -0.029 0.000 1.007 214 T CA -0.079 61.995 62.100 -0.043 0.000 1.009 214 T CB 0.984 69.872 68.868 0.034 0.000 0.983 214 T HN 0.580 nan 8.240 nan 0.000 0.455 215 I N 1.870 122.431 120.570 -0.014 0.000 2.647 215 I HA 0.768 4.938 4.170 0.000 0.000 0.295 215 I C -1.155 175.076 176.117 0.190 0.000 1.078 215 I CA -0.653 60.705 61.300 0.097 0.000 1.048 215 I CB 1.381 39.490 38.000 0.183 0.000 1.239 215 I HN 0.786 nan 8.210 nan 0.000 0.421 216 A N 6.754 129.679 122.820 0.175 0.000 2.587 216 A HA 0.889 5.209 4.320 0.000 0.000 0.293 216 A C -1.340 176.413 177.584 0.281 0.000 1.087 216 A CA -0.754 51.428 52.037 0.240 0.000 0.692 216 A CB 1.848 20.762 19.000 -0.144 0.000 1.291 216 A HN 0.785 nan 8.150 nan 0.000 0.407 217 R N -0.206 120.439 120.500 0.242 0.000 2.837 217 R HA 0.909 5.249 4.340 0.000 0.000 0.271 217 R C -0.875 175.366 176.300 -0.099 0.000 0.993 217 R CA -0.319 55.691 56.100 -0.150 0.000 0.931 217 R CB 1.911 31.555 30.300 -1.093 0.000 1.206 217 R HN 1.020 nan 8.270 nan 0.000 0.474 218 S N -0.699 114.873 115.700 -0.213 0.000 2.547 218 S HA 0.206 4.676 4.470 0.000 0.000 0.270 218 S C 0.236 174.805 174.600 -0.052 0.000 1.150 218 S CA -0.186 57.830 58.200 -0.306 0.000 0.850 218 S CB 1.703 64.279 63.200 -1.040 0.000 1.118 218 S HN 0.751 nan 8.310 nan 0.000 0.461 219 T N 0.055 114.580 114.554 -0.048 0.000 3.043 219 T HA 0.214 4.564 4.350 0.000 0.000 0.263 219 T C 0.896 175.650 174.700 0.090 0.000 1.094 219 T CA 0.583 62.658 62.100 -0.041 0.000 1.127 219 T CB -0.094 68.694 68.868 -0.134 0.000 0.905 219 T HN 0.450 nan 8.240 nan 0.000 0.490 220 S N 0.362 116.036 115.700 -0.044 0.000 2.475 220 S HA 0.497 4.967 4.470 0.000 0.000 0.298 220 S C 0.784 175.169 174.600 -0.358 0.000 1.119 220 S CA -0.937 57.204 58.200 -0.099 0.000 1.085 220 S CB 1.267 64.417 63.200 -0.084 0.000 1.028 220 S HN 0.218 nan 8.310 nan 0.000 0.489 221 L N 5.347 126.191 121.223 -0.633 0.000 2.042 221 L HA 0.000 4.340 4.340 0.000 0.000 0.210 221 L C 1.135 177.722 176.870 -0.472 0.000 1.076 221 L CA 2.095 56.377 54.840 -0.929 0.000 0.749 221 L CB -0.777 40.641 42.059 -1.069 0.000 0.893 221 L HN 0.889 nan 8.230 nan 0.000 0.432 222 Y N 0.031 120.182 120.300 -0.249 0.000 2.502 222 Y HA 0.382 4.932 4.550 0.000 0.000 0.295 222 Y C 1.579 177.456 175.900 -0.038 0.000 1.193 222 Y CA 0.324 58.369 58.100 -0.091 0.000 1.295 222 Y CB -0.632 37.779 38.460 -0.082 0.000 1.059 222 Y HN 0.361 nan 8.280 nan 0.000 0.514 223 G N 0.638 109.376 108.800 -0.104 0.000 2.584 223 G HA2 -0.223 3.737 3.960 0.000 0.000 0.229 223 G HA3 -0.223 3.737 3.960 0.000 0.000 0.229 223 G C -2.490 172.344 174.900 -0.109 0.000 1.320 223 G CA -0.829 44.136 45.100 -0.225 0.000 0.891 223 G HN 0.103 nan 8.290 nan 0.000 0.573 224 P HA 0.474 nan 4.420 nan 0.000 0.274 224 P C -1.089 176.185 177.300 -0.044 0.000 1.231 224 P CA -0.038 63.085 63.100 0.038 0.000 0.790 224 P CB 0.408 32.148 31.700 0.066 0.000 0.951 225 Y N 0.038 120.409 120.300 0.118 0.000 2.323 225 Y HA 0.208 4.758 4.550 0.000 0.000 0.331 225 Y C 1.247 177.231 175.900 0.140 0.000 1.092 225 Y CA -0.281 57.867 58.100 0.080 0.000 1.150 225 Y CB 1.174 39.603 38.460 -0.052 0.000 1.200 225 Y HN 0.389 nan 8.280 nan 0.000 0.472 226 E N 1.763 122.109 120.200 0.244 0.000 2.175 226 E HA 0.538 4.888 4.350 0.000 0.000 0.278 226 E C -1.290 175.493 176.600 0.305 0.000 0.969 226 E CA -0.873 55.675 56.400 0.246 0.000 0.796 226 E CB 1.544 31.369 29.700 0.209 0.000 1.104 226 E HN 0.283 nan 8.360 nan 0.000 0.395 227 V N 3.337 123.362 119.914 0.186 0.000 2.686 227 V HA -0.041 4.079 4.120 0.000 0.000 0.295 227 V C 0.824 176.748 176.094 -0.285 0.000 1.055 227 V CA -0.511 61.829 62.300 0.067 0.000 1.050 227 V CB 0.680 32.551 31.823 0.080 0.000 0.984 227 V HN 0.760 nan 8.190 nan 0.000 0.482 228 H N 8.201 126.844 119.070 -0.711 0.000 3.231 228 H HA -0.037 4.519 4.556 0.000 0.000 0.280 228 H C -1.432 173.397 175.328 -0.831 0.000 0.901 228 H CA -0.902 54.318 56.048 -1.380 0.000 1.414 228 H CB 1.153 30.429 29.762 -0.810 0.000 1.433 228 H HN 0.432 nan 8.280 nan 0.000 0.549 229 P HA -0.090 nan 4.420 nan 0.000 0.228 229 P C -0.148 177.064 177.300 -0.147 0.000 1.151 229 P CA 1.103 63.974 63.100 -0.381 0.000 0.770 229 P CB 0.390 31.871 31.700 -0.365 0.000 0.786 230 D N -1.615 118.799 120.400 0.022 0.000 2.571 230 D HA 0.070 4.710 4.640 0.000 0.000 0.239 230 D C 0.188 176.450 176.300 -0.063 0.000 1.267 230 D CA -0.431 53.615 54.000 0.077 0.000 0.823 230 D CB -0.651 40.284 40.800 0.225 0.000 1.056 230 D HN -0.004 nan 8.370 nan 0.000 0.494 231 N N 1.964 120.598 118.700 -0.109 0.000 2.353 231 N HA 0.062 4.802 4.740 0.000 0.000 0.248 231 N C -2.244 173.186 175.510 -0.134 0.000 1.240 231 N CA -0.595 52.323 53.050 -0.219 0.000 0.862 231 N CB 0.542 38.944 38.487 -0.141 0.000 1.086 231 N HN -0.101 nan 8.380 nan 0.000 0.453 232 P HA 0.014 nan 4.420 nan 0.000 0.272 232 P C 0.660 177.768 177.300 -0.319 0.000 1.223 232 P CA -0.438 62.555 63.100 -0.180 0.000 0.784 232 P CB 0.581 32.224 31.700 -0.094 0.000 0.923 233 L N 2.410 123.389 121.223 -0.408 0.000 2.083 233 L HA 0.074 4.414 4.340 0.000 0.000 0.209 233 L C 0.396 177.094 176.870 -0.287 0.000 1.083 233 L CA 1.934 56.480 54.840 -0.490 0.000 0.752 233 L CB -0.498 41.327 42.059 -0.391 0.000 0.899 233 L HN 0.350 nan 8.230 nan 0.000 0.433 234 L N -1.545 119.558 121.223 -0.200 0.000 2.513 234 L HA 0.606 4.946 4.340 0.000 0.000 0.261 234 L C -0.946 175.864 176.870 -0.099 0.000 0.945 234 L CA 0.296 55.040 54.840 -0.160 0.000 0.848 234 L CB 1.919 43.841 42.059 -0.228 0.000 1.334 234 L HN -0.015 nan 8.230 nan 0.000 0.407 235 T N 1.304 115.853 114.554 -0.009 0.000 2.893 235 T HA 0.393 4.743 4.350 0.000 0.000 0.337 235 T C -0.227 174.610 174.700 0.230 0.000 1.587 235 T CA 0.144 62.302 62.100 0.096 0.000 1.066 235 T CB 1.473 70.424 68.868 0.139 0.000 1.414 235 T HN 0.547 nan 8.240 nan 0.000 0.488 236 S N 1.017 116.882 115.700 0.276 0.000 2.523 236 S HA 0.121 4.591 4.470 0.000 0.000 0.217 236 S C 1.146 175.956 174.600 0.350 0.000 0.996 236 S CA -0.266 58.145 58.200 0.351 0.000 0.921 236 S CB -0.112 63.254 63.200 0.277 0.000 0.829 236 S HN 0.727 nan 8.310 nan 0.000 0.495 237 W N 4.585 125.967 121.300 0.136 0.000 2.338 237 W HA -0.077 4.583 4.660 0.000 0.000 0.304 237 W C -1.550 174.932 176.519 -0.061 0.000 1.212 237 W CA 1.508 58.888 57.345 0.058 0.000 1.264 237 W CB -0.897 28.584 29.460 0.035 0.000 1.142 237 W HN 0.178 nan 8.180 nan 0.000 0.512 238 P HA 0.009 nan 4.420 nan 0.000 0.255 238 P C -1.156 175.631 177.300 -0.855 0.000 1.301 238 P CA 0.784 63.355 63.100 -0.882 0.000 0.817 238 P CB -0.504 30.776 31.700 -0.701 0.000 1.259 239 Y N 0.867 121.066 120.300 -0.169 0.000 2.747 239 Y HA 0.311 4.861 4.550 0.000 0.000 0.362 239 Y C -1.497 174.349 175.900 -0.091 0.000 1.026 239 Y CA -2.633 55.407 58.100 -0.099 0.000 1.135 239 Y CB 0.811 39.253 38.460 -0.030 0.000 1.175 239 Y HN -0.018 nan 8.280 nan 0.000 0.643 240 P HA -0.043 nan 4.420 nan 0.000 0.234 240 P C 0.664 177.953 177.300 -0.018 0.000 1.167 240 P CA 0.998 64.052 63.100 -0.077 0.000 0.763 240 P CB 0.430 32.031 31.700 -0.164 0.000 0.835 241 R N -1.499 119.014 120.500 0.020 0.000 2.335 241 R HA 0.131 4.471 4.340 0.000 0.000 0.210 241 R C 0.942 177.271 176.300 0.049 0.000 0.892 241 R CA -0.371 55.744 56.100 0.025 0.000 1.048 241 R CB -0.154 30.156 30.300 0.016 0.000 1.067 241 R HN 0.087 nan 8.270 nan 0.000 0.524 242 N N 2.997 121.745 118.700 0.079 0.000 2.447 242 N HA -0.017 4.723 4.740 0.000 0.000 0.263 242 N C -1.576 173.989 175.510 0.091 0.000 1.226 242 N CA -0.998 52.098 53.050 0.077 0.000 0.906 242 N CB 1.265 39.807 38.487 0.091 0.000 1.060 242 N HN -0.033 nan 8.380 nan 0.000 0.468 243 P HA -0.046 nan 4.420 nan 0.000 0.226 243 P C 0.035 177.420 177.300 0.141 0.000 1.153 243 P CA 0.949 64.109 63.100 0.100 0.000 0.777 243 P CB 0.382 32.134 31.700 0.087 0.000 0.794 244 L N 0.615 121.922 121.223 0.140 0.000 2.283 244 L HA 0.284 4.624 4.340 0.000 0.000 0.281 244 L C 0.694 177.681 176.870 0.196 0.000 1.033 244 L CA -0.525 54.418 54.840 0.171 0.000 0.848 244 L CB 0.827 42.985 42.059 0.165 0.000 1.226 244 L HN -0.089 nan 8.230 nan 0.000 0.429 245 Q N 2.190 122.127 119.800 0.229 0.000 2.166 245 Q HA 0.343 4.683 4.340 0.000 0.000 0.226 245 Q C 0.238 176.371 176.000 0.221 0.000 0.989 245 Q CA -0.647 55.319 55.803 0.271 0.000 0.966 245 Q CB 1.286 30.271 28.738 0.412 0.000 1.173 245 Q HN 0.352 nan 8.270 nan 0.000 0.509 246 K N -1.318 119.205 120.400 0.204 0.000 3.088 246 K HA -0.209 4.111 4.320 0.000 0.000 0.273 246 K C -0.404 176.382 176.600 0.310 0.000 1.111 246 K CA 0.619 57.016 56.287 0.182 0.000 0.803 246 K CB -1.938 30.571 32.500 0.016 0.000 1.226 246 K HN 0.645 nan 8.250 nan 0.000 0.485 247 A N 1.112 124.068 122.820 0.226 0.000 2.476 247 A HA 0.509 4.829 4.320 0.000 0.000 0.275 247 A C 0.928 178.464 177.584 -0.080 0.000 1.133 247 A CA 0.954 53.069 52.037 0.131 0.000 0.797 247 A CB 0.292 19.256 19.000 -0.059 0.000 1.081 247 A HN 0.590 nan 8.150 nan 0.000 0.510 248 G N 0.504 109.211 108.800 -0.154 0.000 2.427 248 G HA2 0.463 4.423 3.960 0.000 0.000 0.306 248 G HA3 0.463 4.423 3.960 0.000 0.000 0.306 248 G C -0.345 174.448 174.900 -0.178 0.000 1.280 248 G CA -0.010 44.713 45.100 -0.629 0.000 0.837 248 G HN 1.449 nan 8.290 nan 0.000 0.482 249 H N -0.904 118.035 119.070 -0.218 0.000 2.631 249 H HA 0.040 4.596 4.556 0.000 0.000 0.322 249 H C 0.460 175.917 175.328 0.216 0.000 1.035 249 H CA 0.928 57.075 56.048 0.165 0.000 1.070 249 H CB -0.941 29.025 29.762 0.341 0.000 1.622 249 H HN 1.289 nan 8.280 nan 0.000 0.373 250 A N 2.340 125.319 122.820 0.265 0.000 2.269 250 A HA 0.816 5.137 4.320 0.000 0.000 0.327 250 A C 0.061 177.885 177.584 0.400 0.000 1.112 250 A CA 0.102 52.323 52.037 0.306 0.000 0.865 250 A CB 1.385 20.502 19.000 0.194 0.000 1.227 250 A HN 0.913 nan 8.150 nan 0.000 0.498 251 S N -0.681 115.219 115.700 0.333 0.000 2.556 251 S HA 0.721 5.191 4.470 0.000 0.000 0.271 251 S C -0.981 173.776 174.600 0.262 0.000 1.135 251 S CA -0.531 57.860 58.200 0.318 0.000 0.858 251 S CB 0.833 64.131 63.200 0.164 0.000 1.114 251 S HN 0.578 nan 8.310 nan 0.000 0.468 252 I N 1.838 122.537 120.570 0.214 0.000 2.412 252 I HA 0.606 4.776 4.170 0.000 0.000 0.296 252 I C -0.673 175.554 176.117 0.182 0.000 0.987 252 I CA -1.056 60.297 61.300 0.087 0.000 1.180 252 I CB 1.899 39.750 38.000 -0.248 0.000 1.340 252 I HN 0.558 nan 8.210 nan 0.000 0.455 253 V N 6.138 126.218 119.914 0.278 0.000 2.555 253 V HA 0.410 4.530 4.120 0.000 0.000 0.302 253 V C -1.100 175.121 176.094 0.212 0.000 1.038 253 V CA -0.423 62.053 62.300 0.294 0.000 0.887 253 V CB 1.680 33.714 31.823 0.352 0.000 0.991 253 V HN 0.706 nan 8.190 nan 0.000 0.434 254 H N 4.438 123.427 119.070 -0.134 0.000 2.638 254 H HA 0.573 5.130 4.556 0.000 0.000 0.303 254 H C 0.207 175.426 175.328 -0.182 0.000 1.034 254 H CA -0.048 55.625 56.048 -0.625 0.000 1.225 254 H CB 1.014 30.114 29.762 -1.104 0.000 1.394 254 H HN 0.870 nan 8.280 nan 0.000 0.477 255 T N 1.018 115.562 114.554 -0.017 0.000 2.788 255 T HA 0.040 4.391 4.350 0.000 0.000 0.287 255 T C 1.387 176.049 174.700 -0.063 0.000 1.007 255 T CA 0.049 62.236 62.100 0.146 0.000 1.005 255 T CB 0.379 69.342 68.868 0.157 0.000 1.012 255 T HN 0.856 nan 8.240 nan 0.000 0.530 256 H N -1.327 117.754 119.070 0.018 0.000 2.563 256 H HA 0.124 4.680 4.556 0.000 0.000 0.272 256 H C 1.343 176.652 175.328 -0.031 0.000 1.005 256 H CA 0.800 56.812 56.048 -0.061 0.000 1.171 256 H CB -0.581 29.168 29.762 -0.021 0.000 1.351 256 H HN 0.703 nan 8.280 nan 0.000 0.602 257 T N -3.313 111.028 114.554 -0.355 0.000 3.186 257 T HA 0.064 4.414 4.350 0.000 0.000 0.257 257 T C 0.422 175.082 174.700 -0.067 0.000 1.029 257 T CA 0.063 62.015 62.100 -0.246 0.000 0.916 257 T CB -0.143 68.565 68.868 -0.266 0.000 1.041 257 T HN 0.378 nan 8.240 nan 0.000 0.562 258 D N 1.087 121.455 120.400 -0.054 0.000 2.772 258 D HA -0.153 4.487 4.640 0.000 0.000 0.233 258 D C -0.398 176.001 176.300 0.166 0.000 1.143 258 D CA 0.880 54.950 54.000 0.117 0.000 0.700 258 D CB -1.276 39.604 40.800 0.134 0.000 1.076 258 D HN 0.805 nan 8.370 nan 0.000 0.430 259 E N -0.997 119.261 120.200 0.096 0.000 2.263 259 E HA 0.646 4.996 4.350 0.000 0.000 0.264 259 E C -0.428 176.191 176.600 0.031 0.000 0.923 259 E CA -0.867 55.609 56.400 0.126 0.000 0.802 259 E CB 0.998 30.791 29.700 0.155 0.000 1.228 259 E HN 0.114 nan 8.360 nan 0.000 0.417 260 W N 1.191 122.458 121.300 -0.055 0.000 2.656 260 W HA 0.504 5.164 4.660 0.000 0.000 0.327 260 W C -0.996 175.290 176.519 -0.388 0.000 1.041 260 W CA -0.344 56.995 57.345 -0.010 0.000 1.229 260 W CB 0.910 30.430 29.460 0.101 0.000 1.397 260 W HN 0.368 nan 8.180 nan 0.000 0.479 261 F N 2.524 122.647 119.950 0.289 0.000 2.603 261 F HA 0.645 5.172 4.527 0.000 0.000 0.317 261 F C -0.810 175.096 175.800 0.177 0.000 1.066 261 F CA -1.340 56.772 58.000 0.186 0.000 0.941 261 F CB 1.650 40.723 39.000 0.122 0.000 1.291 261 F HN -0.033 nan 8.300 nan 0.000 0.472 262 L N 3.469 124.895 121.223 0.339 0.000 2.415 262 L HA 0.643 4.983 4.340 0.000 0.000 0.268 262 L C -0.872 176.166 176.870 0.280 0.000 0.984 262 L CA -0.702 54.286 54.840 0.247 0.000 0.853 262 L CB 1.244 43.389 42.059 0.143 0.000 1.215 262 L HN 0.451 nan 8.230 nan 0.000 0.419 263 V N 2.133 122.189 119.914 0.237 0.000 2.732 263 V HA 0.779 4.900 4.120 0.000 0.000 0.297 263 V C -0.358 175.873 176.094 0.228 0.000 1.060 263 V CA 0.214 62.609 62.300 0.159 0.000 1.038 263 V CB 1.005 32.854 31.823 0.043 0.000 1.003 263 V HN 1.045 nan 8.190 nan 0.000 0.481 264 H N 2.567 121.681 119.070 0.074 0.000 2.981 264 H HA 0.748 5.304 4.556 0.000 0.000 0.327 264 H C -0.838 174.540 175.328 0.083 0.000 1.342 264 H CA -0.992 55.115 56.048 0.099 0.000 1.123 264 H CB 1.190 30.996 29.762 0.074 0.000 1.851 264 H HN 0.934 nan 8.280 nan 0.000 0.531 265 L N -0.812 120.522 121.223 0.185 0.000 2.439 265 L HA 0.845 5.185 4.340 0.000 0.000 0.259 265 L C 0.069 177.067 176.870 0.214 0.000 1.129 265 L CA -0.243 54.669 54.840 0.120 0.000 0.803 265 L CB 1.485 43.659 42.059 0.191 0.000 1.161 265 L HN 0.926 nan 8.230 nan 0.000 0.462 266 T N 0.080 114.713 114.554 0.132 0.000 2.942 266 T HA 0.705 5.056 4.350 0.000 0.000 0.327 266 T C -0.587 174.199 174.700 0.144 0.000 1.360 266 T CA -0.090 62.119 62.100 0.183 0.000 1.055 266 T CB 1.106 70.081 68.868 0.177 0.000 1.261 266 T HN 1.179 nan 8.240 nan 0.000 0.485 267 G N 2.026 110.916 108.800 0.150 0.000 2.379 267 G HA2 0.613 4.574 3.960 0.000 0.000 0.327 267 G HA3 0.613 4.574 3.960 0.000 0.000 0.327 267 G C -0.899 174.134 174.900 0.220 0.000 1.145 267 G CA -0.672 44.520 45.100 0.153 0.000 0.905 267 G HN 0.700 nan 8.290 nan 0.000 0.466 268 R N 2.729 123.399 120.500 0.283 0.000 2.332 268 R HA 0.369 4.709 4.340 0.000 0.000 0.306 268 R C -2.442 174.103 176.300 0.408 0.000 1.117 268 R CA -1.499 54.817 56.100 0.360 0.000 1.108 268 R CB 1.170 31.768 30.300 0.496 0.000 1.126 268 R HN 0.300 nan 8.270 nan 0.000 0.548 269 P HA -0.053 nan 4.420 nan 0.000 0.269 269 P C -0.204 177.188 177.300 0.152 0.000 1.209 269 P CA -0.042 63.226 63.100 0.279 0.000 0.776 269 P CB 0.618 32.457 31.700 0.232 0.000 0.876 270 L N 4.428 125.765 121.223 0.189 0.000 2.503 270 L HA 0.046 4.386 4.340 0.000 0.000 0.287 270 L C -1.675 175.187 176.870 -0.013 0.000 1.252 270 L CA -1.296 53.563 54.840 0.033 0.000 0.835 270 L CB -0.647 41.525 42.059 0.188 0.000 1.099 270 L HN 0.293 nan 8.230 nan 0.000 0.516 271 P HA 0.035 nan 4.420 nan 0.000 0.264 271 P C -0.676 176.626 177.300 0.003 0.000 1.193 271 P CA 0.134 63.211 63.100 -0.039 0.000 0.763 271 P CB 0.318 31.993 31.700 -0.042 0.000 0.810 272 R N 0.542 121.046 120.500 0.007 0.000 2.637 272 R HA 0.292 4.632 4.340 0.000 0.000 0.446 272 R C -0.665 175.634 176.300 -0.002 0.000 1.024 272 R CA -0.502 55.605 56.100 0.011 0.000 1.080 272 R CB -0.066 30.253 30.300 0.033 0.000 1.421 272 R HN 0.215 nan 8.270 nan 0.000 0.593 273 E N 0.983 121.180 120.200 -0.005 0.000 2.452 273 E HA 0.239 4.589 4.350 0.000 0.000 0.261 273 E C 1.081 177.675 176.600 -0.010 0.000 0.987 273 E CA 1.650 58.046 56.400 -0.008 0.000 0.926 273 E CB 0.496 30.192 29.700 -0.007 0.000 0.934 273 E HN 0.475 nan 8.360 nan 0.000 0.452 274 G N 2.044 110.837 108.800 -0.012 0.000 2.159 274 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 274 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 274 G C -0.026 174.866 174.900 -0.014 0.000 0.977 274 G CA 0.032 45.124 45.100 -0.013 0.000 0.652 274 G HN 0.427 nan 8.290 nan 0.000 0.531 275 Q N -0.058 119.734 119.800 -0.013 0.000 2.348 275 Q HA 0.490 4.830 4.340 0.000 0.000 0.271 275 Q C -2.567 173.424 176.000 -0.014 0.000 1.067 275 Q CA -1.998 53.798 55.803 -0.012 0.000 0.839 275 Q CB 1.828 30.561 28.738 -0.007 0.000 1.354 275 Q HN 0.107 nan 8.270 nan 0.000 0.447 276 P HA -0.058 nan 4.420 nan 0.000 0.261 276 P C 0.335 177.615 177.300 -0.033 0.000 1.203 276 P CA 0.026 63.114 63.100 -0.020 0.000 0.767 276 P CB 0.404 32.096 31.700 -0.013 0.000 0.785 277 L N 4.541 125.737 121.223 -0.045 0.000 2.081 277 L HA -0.190 4.150 4.340 0.000 0.000 0.212 277 L C 1.444 178.255 176.870 -0.098 0.000 1.080 277 L CA 2.029 56.829 54.840 -0.066 0.000 0.754 277 L CB -0.406 41.612 42.059 -0.068 0.000 0.893 277 L HN 0.417 nan 8.230 nan 0.000 0.433 278 L N -2.077 119.091 121.223 -0.091 0.000 2.609 278 L HA 0.105 4.445 4.340 0.000 0.000 0.230 278 L C 2.119 178.935 176.870 -0.090 0.000 1.087 278 L CA -0.017 54.754 54.840 -0.114 0.000 0.874 278 L CB -0.012 41.983 42.059 -0.106 0.000 1.114 278 L HN 0.173 nan 8.230 nan 0.000 0.488 279 E N 0.966 121.137 120.200 -0.049 0.000 2.023 279 E HA -0.200 4.150 4.350 0.000 0.000 0.196 279 E C 0.429 177.032 176.600 0.006 0.000 1.003 279 E CA 1.551 57.945 56.400 -0.009 0.000 0.809 279 E CB 0.087 29.796 29.700 0.016 0.000 0.755 279 E HN 0.429 nan 8.360 nan 0.000 0.449 280 H N -1.481 117.527 119.070 -0.103 0.000 2.840 280 H HA 0.436 4.992 4.556 0.000 0.000 0.340 280 H C -0.194 174.975 175.328 -0.265 0.000 1.004 280 H CA -0.625 55.327 56.048 -0.160 0.000 1.288 280 H CB 0.965 30.665 29.762 -0.104 0.000 1.607 280 H HN -0.047 nan 8.280 nan 0.000 0.522 281 R N 3.224 123.314 120.500 -0.683 0.000 2.310 281 R HA 0.277 4.618 4.340 0.000 0.000 0.202 281 R C 0.111 176.104 176.300 -0.511 0.000 0.933 281 R CA 0.443 56.094 56.100 -0.748 0.000 1.054 281 R CB 0.548 30.094 30.300 -1.256 0.000 0.985 281 R HN 0.840 nan 8.270 nan 0.000 0.489 282 G N -0.398 108.323 108.800 -0.132 0.000 2.354 282 G HA2 -0.116 3.844 3.960 0.000 0.000 0.582 282 G HA3 -0.116 3.844 3.960 0.000 0.000 0.582 282 G C -1.820 173.138 174.900 0.097 0.000 1.316 282 G CA -1.056 44.123 45.100 0.131 0.000 0.995 282 G HN 0.085 nan 8.290 nan 0.000 0.573 283 Y N -0.850 119.657 120.300 0.344 0.000 2.361 283 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 283 Y C 0.423 176.513 175.900 0.316 0.000 0.965 283 Y CA -0.695 57.606 58.100 0.335 0.000 1.091 283 Y CB 2.175 40.816 38.460 0.301 0.000 1.182 283 Y HN 0.690 nan 8.280 nan 0.000 0.450 284 C N 5.688 125.231 119.300 0.405 0.000 2.242 284 C HA 0.231 4.691 4.460 0.000 0.000 0.317 284 C C -1.220 173.947 174.990 0.294 0.000 1.087 284 C CA -1.467 57.766 59.018 0.358 0.000 1.535 284 C CB 0.216 28.119 27.740 0.272 0.000 1.893 284 C HN 0.651 nan 8.230 nan 0.000 0.426 285 P HA -0.057 nan 4.420 nan 0.000 0.223 285 P C 0.980 178.345 177.300 0.109 0.000 1.151 285 P CA 1.151 64.354 63.100 0.171 0.000 0.787 285 P CB 0.238 32.086 31.700 0.246 0.000 0.788 286 L N -1.632 119.667 121.223 0.128 0.000 2.599 286 L HA 0.198 4.538 4.340 0.000 0.000 0.230 286 L C 1.617 178.534 176.870 0.077 0.000 1.141 286 L CA 0.370 55.230 54.840 0.032 0.000 0.877 286 L CB -1.219 40.752 42.059 -0.146 0.000 1.009 286 L HN 0.097 nan 8.230 nan 0.000 0.447 287 G N 1.360 110.241 108.800 0.135 0.000 2.547 287 G HA2 -0.318 3.642 3.960 0.000 0.000 0.271 287 G HA3 -0.318 3.642 3.960 0.000 0.000 0.271 287 G C -0.042 174.947 174.900 0.149 0.000 1.209 287 G CA -0.244 44.948 45.100 0.153 0.000 0.959 287 G HN 0.375 nan 8.290 nan 0.000 0.563 288 R N 1.246 121.849 120.500 0.171 0.000 2.255 288 R HA 0.531 4.871 4.340 0.000 0.000 0.326 288 R C -0.018 176.361 176.300 0.132 0.000 0.986 288 R CA -0.359 55.829 56.100 0.146 0.000 0.847 288 R CB 1.413 31.799 30.300 0.142 0.000 1.111 288 R HN 0.628 nan 8.270 nan 0.000 0.452 289 E N 0.766 121.015 120.200 0.082 0.000 2.243 289 E HA 0.309 4.659 4.350 0.000 0.000 0.260 289 E C -0.582 175.985 176.600 -0.056 0.000 0.985 289 E CA -0.840 55.577 56.400 0.027 0.000 0.858 289 E CB 1.770 31.471 29.700 0.001 0.000 1.210 289 E HN 0.282 nan 8.360 nan 0.000 0.411 290 T N 1.059 115.515 114.554 -0.163 0.000 2.767 290 T HA 0.553 4.904 4.350 0.000 0.000 0.288 290 T C -0.630 173.873 174.700 -0.328 0.000 0.963 290 T CA -0.488 61.450 62.100 -0.270 0.000 1.019 290 T CB 0.991 69.641 68.868 -0.363 0.000 0.923 290 T HN 0.491 nan 8.240 nan 0.000 0.468 291 A N 3.472 126.028 122.820 -0.439 0.000 2.350 291 A HA 0.904 5.224 4.320 0.000 0.000 0.318 291 A C -0.903 176.489 177.584 -0.320 0.000 1.132 291 A CA -0.846 50.951 52.037 -0.400 0.000 0.811 291 A CB 1.070 19.813 19.000 -0.428 0.000 1.313 291 A HN 0.864 nan 8.150 nan 0.000 0.454 292 I N 0.041 120.572 120.570 -0.065 0.000 2.509 292 I HA 0.454 4.624 4.170 0.000 0.000 0.293 292 I C -1.073 175.183 176.117 0.232 0.000 1.020 292 I CA -0.501 60.861 61.300 0.103 0.000 1.088 292 I CB 1.807 39.861 38.000 0.089 0.000 1.267 292 I HN 0.609 nan 8.210 nan 0.000 0.430 293 Q N 5.890 125.874 119.800 0.307 0.000 2.387 293 Q HA 0.472 4.812 4.340 0.000 0.000 0.273 293 Q C -1.024 175.144 176.000 0.280 0.000 1.089 293 Q CA -0.801 55.152 55.803 0.250 0.000 0.824 293 Q CB 2.398 31.230 28.738 0.157 0.000 1.367 293 Q HN 0.612 nan 8.270 nan 0.000 0.443 294 R N 1.168 121.760 120.500 0.153 0.000 2.349 294 R HA 0.544 4.885 4.340 0.000 0.000 0.299 294 R C -0.676 175.555 176.300 -0.114 0.000 1.027 294 R CA -0.223 55.829 56.100 -0.080 0.000 0.958 294 R CB 0.565 30.814 30.300 -0.085 0.000 1.047 294 R HN 0.509 nan 8.270 nan 0.000 0.468 295 L N 3.964 125.070 121.223 -0.195 0.000 2.334 295 L HA 0.441 4.781 4.340 0.000 0.000 0.276 295 L C -0.097 176.687 176.870 -0.144 0.000 1.014 295 L CA -0.598 54.145 54.840 -0.161 0.000 0.815 295 L CB 1.817 43.782 42.059 -0.157 0.000 1.268 295 L HN 0.764 nan 8.230 nan 0.000 0.428 296 E N 1.123 121.224 120.200 -0.164 0.000 2.359 296 E HA 0.452 4.802 4.350 0.000 0.000 0.266 296 E C -1.892 174.580 176.600 -0.213 0.000 0.920 296 E CA -0.931 55.420 56.400 -0.082 0.000 0.788 296 E CB 1.705 31.397 29.700 -0.013 0.000 1.279 296 E HN 0.324 nan 8.360 nan 0.000 0.438 297 W N 0.730 121.972 121.300 -0.097 0.000 2.573 297 W HA 0.480 5.140 4.660 0.000 0.000 0.326 297 W C -0.466 176.049 176.519 -0.007 0.000 1.049 297 W CA -0.576 56.715 57.345 -0.089 0.000 1.220 297 W CB 1.986 31.292 29.460 -0.256 0.000 1.373 297 W HN 0.333 nan 8.180 nan 0.000 0.507 298 K N 2.746 123.322 120.400 0.294 0.000 2.601 298 K HA 0.144 4.464 4.320 0.000 0.000 0.249 298 K C -1.049 175.723 176.600 0.286 0.000 0.966 298 K CA -0.692 55.699 56.287 0.174 0.000 0.827 298 K CB 1.769 34.210 32.500 -0.099 0.000 1.178 298 K HN 0.445 nan 8.250 nan 0.000 0.437 299 D N 2.117 122.637 120.400 0.199 0.000 2.689 299 D HA -0.176 4.464 4.640 0.000 0.000 0.237 299 D C 0.579 176.970 176.300 0.151 0.000 1.148 299 D CA 1.748 55.861 54.000 0.188 0.000 0.656 299 D CB -0.983 39.949 40.800 0.221 0.000 1.050 299 D HN 1.108 nan 8.370 nan 0.000 0.426 300 G N -0.930 107.951 108.800 0.136 0.000 2.249 300 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 300 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 300 G C -0.160 174.671 174.900 -0.115 0.000 1.036 300 G CA 0.540 45.658 45.100 0.031 0.000 0.824 300 G HN 0.423 nan 8.290 nan 0.000 0.504 301 W N -0.066 121.406 121.300 0.287 0.000 2.839 301 W HA 0.537 5.197 4.660 0.000 0.000 0.334 301 W C -2.130 174.133 176.519 -0.427 0.000 1.064 301 W CA -2.592 54.707 57.345 -0.076 0.000 1.236 301 W CB 2.223 31.500 29.460 -0.305 0.000 1.405 301 W HN -0.017 nan 8.180 nan 0.000 0.478 302 P HA 0.209 nan 4.420 nan 0.000 0.279 302 P C -1.429 175.589 177.300 -0.470 0.000 1.239 302 P CA -0.047 62.336 63.100 -1.195 0.000 0.789 302 P CB 1.172 32.014 31.700 -1.430 0.000 0.933 303 Y N 0.009 120.081 120.300 -0.380 0.000 2.442 303 Y HA 0.242 4.792 4.550 0.000 0.000 0.344 303 Y C 0.256 176.032 175.900 -0.206 0.000 0.976 303 Y CA -1.210 56.780 58.100 -0.185 0.000 1.040 303 Y CB 2.122 40.530 38.460 -0.088 0.000 1.228 303 Y HN 0.024 nan 8.280 nan 0.000 0.451 304 V N 4.786 124.665 119.914 -0.058 0.000 2.450 304 V HA 0.004 4.124 4.120 0.000 0.000 0.281 304 V C 0.086 176.174 176.094 -0.011 0.000 1.019 304 V CA -0.456 61.808 62.300 -0.059 0.000 1.062 304 V CB 0.357 32.127 31.823 -0.089 0.000 0.979 304 V HN 0.517 nan 8.190 nan 0.000 0.477 305 V N 5.515 125.415 119.914 -0.022 0.000 2.509 305 V HA 0.316 4.436 4.120 0.000 0.000 0.297 305 V C 1.160 177.246 176.094 -0.014 0.000 1.014 305 V CA 1.225 63.517 62.300 -0.014 0.000 1.127 305 V CB 0.075 31.886 31.823 -0.019 0.000 0.925 305 V HN 1.344 nan 8.190 nan 0.000 0.480 306 G N 3.747 112.538 108.800 -0.014 0.000 2.643 306 G HA2 0.310 4.271 3.960 0.000 0.000 0.280 306 G HA3 0.310 4.271 3.960 0.000 0.000 0.280 306 G C 0.491 175.361 174.900 -0.050 0.000 1.120 306 G CA -0.119 44.965 45.100 -0.027 0.000 1.165 306 G HN 2.300 nan 8.290 nan 0.000 0.540 307 G N 0.653 109.441 108.800 -0.019 0.000 2.880 307 G HA2 0.075 4.035 3.960 0.000 0.000 0.617 307 G HA3 0.075 4.035 3.960 0.000 0.000 0.617 307 G C 0.645 175.527 174.900 -0.029 0.000 1.493 307 G CA 0.359 45.454 45.100 -0.009 0.000 0.916 307 G HN 2.146 nan 8.290 nan 0.000 0.553 308 N N 0.516 119.232 118.700 0.027 0.000 2.370 308 N HA 0.284 5.024 4.740 0.000 0.000 0.198 308 N C 0.889 176.387 175.510 -0.021 0.000 1.156 308 N CA 1.030 54.078 53.050 -0.004 0.000 0.839 308 N CB 0.074 38.564 38.487 0.005 0.000 0.989 308 N HN 1.156 nan 8.380 nan 0.000 0.468 309 G N 0.727 109.394 108.800 -0.221 0.000 2.437 309 G HA2 0.460 4.420 3.960 0.000 0.000 0.319 309 G HA3 0.460 4.420 3.960 0.000 0.000 0.319 309 G C -2.816 171.916 174.900 -0.280 0.000 1.158 309 G CA -1.419 43.419 45.100 -0.436 0.000 0.899 309 G HN 0.102 nan 8.290 nan 0.000 0.502 310 P HA 0.190 nan 4.420 nan 0.000 0.276 310 P C -0.235 177.039 177.300 -0.042 0.000 1.243 310 P CA -0.133 62.923 63.100 -0.073 0.000 0.768 310 P CB 1.270 32.990 31.700 0.033 0.000 0.856 311 S N 2.972 118.668 115.700 -0.006 0.000 2.562 311 S HA 0.108 4.578 4.470 0.000 0.000 0.275 311 S C 1.386 176.017 174.600 0.051 0.000 1.281 311 S CA -0.510 57.693 58.200 0.005 0.000 1.045 311 S CB 0.774 63.980 63.200 0.009 0.000 0.962 311 S HN 0.413 nan 8.310 nan 0.000 0.503 312 L N 2.323 123.571 121.223 0.042 0.000 2.093 312 L HA 0.164 4.504 4.340 0.000 0.000 0.208 312 L C 0.737 177.643 176.870 0.060 0.000 1.085 312 L CA 1.744 56.619 54.840 0.058 0.000 0.755 312 L CB -0.116 41.974 42.059 0.050 0.000 0.904 312 L HN 0.774 nan 8.230 nan 0.000 0.435 313 E N -0.426 119.806 120.200 0.053 0.000 2.256 313 E HA 0.502 4.852 4.350 0.000 0.000 0.268 313 E C -1.058 175.580 176.600 0.062 0.000 0.877 313 E CA -0.635 55.798 56.400 0.055 0.000 0.757 313 E CB 1.427 31.153 29.700 0.043 0.000 1.183 313 E HN 0.273 nan 8.360 nan 0.000 0.418 314 I N -0.379 120.240 120.570 0.082 0.000 3.108 314 I HA 0.580 4.750 4.170 0.000 0.000 0.312 314 I C -0.775 175.409 176.117 0.112 0.000 1.095 314 I CA -1.090 60.275 61.300 0.108 0.000 1.000 314 I CB 2.016 40.115 38.000 0.166 0.000 1.229 314 I HN 0.251 nan 8.210 nan 0.000 0.454 315 D N 3.257 123.736 120.400 0.131 0.000 2.343 315 D HA 0.280 4.920 4.640 0.000 0.000 0.255 315 D C 0.322 176.753 176.300 0.218 0.000 1.187 315 D CA 0.300 54.379 54.000 0.132 0.000 0.875 315 D CB 1.635 42.499 40.800 0.107 0.000 1.136 315 D HN 0.841 nan 8.370 nan 0.000 0.469 316 G N 2.915 111.786 108.800 0.119 0.000 2.634 316 G HA2 0.295 4.255 3.960 0.000 0.000 0.255 316 G HA3 0.295 4.255 3.960 0.000 0.000 0.255 316 G C -2.235 172.735 174.900 0.116 0.000 1.205 316 G CA -0.794 44.331 45.100 0.042 0.000 0.884 316 G HN 0.269 nan 8.290 nan 0.000 0.549 317 P HA 0.130 nan 4.420 nan 0.000 0.272 317 P C 0.105 177.413 177.300 0.014 0.000 1.230 317 P CA -0.329 62.833 63.100 0.104 0.000 0.788 317 P CB 0.821 32.479 31.700 -0.070 0.000 0.949 318 S N -0.094 115.617 115.700 0.019 0.000 3.844 318 S HA 0.201 4.672 4.470 0.000 0.000 0.193 318 S C 0.698 175.273 174.600 -0.042 0.000 1.255 318 S CA -0.357 57.835 58.200 -0.013 0.000 1.028 318 S CB -1.570 61.623 63.200 -0.012 0.000 1.436 318 S HN 0.376 nan 8.310 nan 0.000 0.442 319 V N -1.921 117.967 119.914 -0.043 0.000 3.102 319 V HA 0.582 4.702 4.120 0.000 0.000 0.312 319 V C -0.503 175.563 176.094 -0.047 0.000 1.135 319 V CA -1.618 60.665 62.300 -0.029 0.000 1.022 319 V CB 1.534 33.356 31.823 -0.003 0.000 1.056 319 V HN 0.259 nan 8.190 nan 0.000 0.436 320 E N 1.025 121.199 120.200 -0.044 0.000 2.316 320 E HA 0.257 4.607 4.350 0.000 0.000 0.275 320 E C -0.249 176.282 176.600 -0.115 0.000 1.029 320 E CA -0.139 56.220 56.400 -0.068 0.000 0.871 320 E CB 1.139 30.805 29.700 -0.057 0.000 1.022 320 E HN 0.842 nan 8.360 nan 0.000 0.418 321 E N 2.370 122.492 120.200 -0.131 0.000 2.465 321 E HA 0.012 4.362 4.350 0.000 0.000 0.260 321 E C -1.152 175.294 176.600 -0.257 0.000 0.980 321 E CA -0.055 56.232 56.400 -0.188 0.000 0.927 321 E CB 0.497 30.102 29.700 -0.158 0.000 0.934 321 E HN 0.143 nan 8.360 nan 0.000 0.459 322 V N 5.750 125.431 119.914 -0.388 0.000 2.340 322 V HA 0.166 4.286 4.120 0.000 0.000 0.277 322 V C -0.128 175.408 176.094 -0.931 0.000 1.017 322 V CA -0.530 61.411 62.300 -0.598 0.000 0.820 322 V CB 0.798 32.241 31.823 -0.634 0.000 1.028 322 V HN 0.748 nan 8.190 nan 0.000 0.436 323 S N 3.693 118.989 115.700 -0.675 0.000 2.610 323 S HA 0.642 5.112 4.470 0.000 0.000 0.273 323 S C -0.873 173.349 174.600 -0.629 0.000 1.274 323 S CA -0.523 57.315 58.200 -0.605 0.000 1.023 323 S CB 0.894 63.935 63.200 -0.265 0.000 0.962 323 S HN 0.531 nan 8.310 nan 0.000 0.523 324 W N 1.114 122.410 121.300 -0.007 0.000 2.551 324 W HA 0.460 5.121 4.660 0.000 0.000 0.330 324 W C 0.435 176.975 176.519 0.034 0.000 1.063 324 W CA -0.973 56.387 57.345 0.025 0.000 1.222 324 W CB 0.845 30.339 29.460 0.057 0.000 1.349 324 W HN 0.895 nan 8.180 nan 0.000 0.536 325 E N 1.938 122.298 120.200 0.267 0.000 2.408 325 E HA 0.103 4.453 4.350 0.000 0.000 0.259 325 E C -0.213 176.484 176.600 0.162 0.000 1.110 325 E CA -0.624 55.868 56.400 0.154 0.000 0.929 325 E CB 0.847 30.611 29.700 0.108 0.000 0.971 325 E HN 0.319 nan 8.360 nan 0.000 0.438 326 K N 1.233 121.683 120.400 0.084 0.000 2.447 326 K HA -0.050 4.270 4.320 0.000 0.000 0.281 326 K C -0.210 176.439 176.600 0.082 0.000 1.031 326 K CA 0.213 56.529 56.287 0.050 0.000 1.019 326 K CB 0.365 32.810 32.500 -0.091 0.000 0.918 326 K HN 0.645 nan 8.250 nan 0.000 0.476 327 D N 3.738 124.263 120.400 0.207 0.000 2.388 327 D HA -0.016 4.624 4.640 0.000 0.000 0.221 327 D C -0.545 175.954 176.300 0.333 0.000 1.133 327 D CA -0.102 54.043 54.000 0.243 0.000 0.831 327 D CB -0.280 40.717 40.800 0.327 0.000 0.962 327 D HN 0.454 nan 8.370 nan 0.000 0.502 328 Y N -2.010 118.383 120.300 0.156 0.000 2.571 328 Y HA 0.554 5.104 4.550 0.000 0.000 0.341 328 Y C -1.222 174.722 175.900 0.074 0.000 1.076 328 Y CA -1.509 56.663 58.100 0.119 0.000 1.029 328 Y CB 0.870 39.440 38.460 0.182 0.000 1.308 328 Y HN -0.385 nan 8.280 nan 0.000 0.461 329 D N 2.825 123.287 120.400 0.104 0.000 2.351 329 D HA 0.045 4.685 4.640 0.000 0.000 0.251 329 D C 0.864 177.217 176.300 0.088 0.000 1.137 329 D CA 0.095 54.102 54.000 0.012 0.000 0.879 329 D CB 1.795 42.622 40.800 0.044 0.000 1.181 329 D HN 0.951 nan 8.370 nan 0.000 0.448 330 E N 2.637 122.806 120.200 -0.052 0.000 2.049 330 E HA -0.210 4.140 4.350 0.000 0.000 0.198 330 E C 0.255 176.908 176.600 0.087 0.000 1.007 330 E CA 1.075 57.498 56.400 0.038 0.000 0.809 330 E CB 0.274 29.934 29.700 -0.066 0.000 0.749 330 E HN 0.213 nan 8.360 nan 0.000 0.450 331 K N 1.447 121.851 120.400 0.006 0.000 2.347 331 K HA 0.041 4.361 4.320 0.000 0.000 0.262 331 K C -1.306 175.291 176.600 -0.005 0.000 1.052 331 K CA -0.453 55.818 56.287 -0.028 0.000 0.946 331 K CB 0.881 33.276 32.500 -0.176 0.000 1.220 331 K HN -0.059 nan 8.250 nan 0.000 0.450 332 D N 3.569 124.004 120.400 0.060 0.000 2.365 332 D HA 0.021 4.661 4.640 0.000 0.000 0.237 332 D C 0.054 176.218 176.300 -0.226 0.000 1.190 332 D CA -0.031 53.956 54.000 -0.023 0.000 0.867 332 D CB 1.033 41.877 40.800 0.072 0.000 1.050 332 D HN 0.514 nan 8.370 nan 0.000 0.491 333 D N 3.063 123.395 120.400 -0.114 0.000 2.349 333 D HA -0.073 4.567 4.640 0.000 0.000 0.224 333 D C 0.102 176.420 176.300 0.030 0.000 1.029 333 D CA 0.021 53.992 54.000 -0.050 0.000 0.879 333 D CB -0.071 40.737 40.800 0.014 0.000 0.906 333 D HN 0.404 nan 8.370 nan 0.000 0.528 334 F N 0.290 120.349 119.950 0.180 0.000 2.905 334 F HA -0.214 4.313 4.527 0.000 0.000 0.291 334 F C 1.036 176.903 175.800 0.111 0.000 1.002 334 F CA -0.112 57.974 58.000 0.144 0.000 0.978 334 F CB -1.879 37.198 39.000 0.127 0.000 1.036 334 F HN 0.021 nan 8.300 nan 0.000 0.820 335 D N -0.472 120.059 120.400 0.218 0.000 2.301 335 D HA 0.124 4.764 4.640 0.000 0.000 0.206 335 D C 1.850 178.230 176.300 0.133 0.000 0.979 335 D CA 1.136 55.227 54.000 0.150 0.000 0.874 335 D CB 0.067 40.926 40.800 0.099 0.000 0.968 335 D HN 0.470 nan 8.370 nan 0.000 0.510 336 G N 1.144 110.030 108.800 0.143 0.000 2.653 336 G HA2 0.039 3.999 3.960 0.000 0.000 0.265 336 G HA3 0.039 3.999 3.960 0.000 0.000 0.265 336 G C 0.629 175.590 174.900 0.102 0.000 1.237 336 G CA -0.062 45.102 45.100 0.106 0.000 0.946 336 G HN 0.071 nan 8.290 nan 0.000 0.522 337 D N -1.869 118.575 120.400 0.073 0.000 2.339 337 D HA 0.060 4.700 4.640 0.000 0.000 0.217 337 D C 0.286 176.622 176.300 0.060 0.000 1.050 337 D CA 0.266 54.304 54.000 0.063 0.000 0.856 337 D CB 0.293 41.120 40.800 0.045 0.000 0.922 337 D HN 0.120 nan 8.370 nan 0.000 0.518 338 T N 0.643 115.241 114.554 0.074 0.000 2.909 338 T HA 0.373 4.723 4.350 0.000 0.000 0.299 338 T C -0.069 174.702 174.700 0.120 0.000 1.073 338 T CA -0.654 61.489 62.100 0.072 0.000 0.999 338 T CB 2.268 71.165 68.868 0.049 0.000 1.098 338 T HN -0.008 nan 8.240 nan 0.000 0.477 339 L N 2.978 124.279 121.223 0.129 0.000 2.456 339 L HA 0.218 4.558 4.340 0.000 0.000 0.272 339 L C 1.312 178.338 176.870 0.261 0.000 1.189 339 L CA -0.451 54.528 54.840 0.233 0.000 0.846 339 L CB 0.317 42.475 42.059 0.165 0.000 1.111 339 L HN 0.635 nan 8.230 nan 0.000 0.475 340 N N 2.145 121.071 118.700 0.377 0.000 2.412 340 N HA -0.119 4.621 4.740 0.000 0.000 0.254 340 N C 1.050 176.654 175.510 0.158 0.000 1.232 340 N CA 0.108 53.269 53.050 0.186 0.000 0.880 340 N CB 0.542 39.121 38.487 0.154 0.000 1.076 340 N HN 0.713 nan 8.380 nan 0.000 0.458 341 H N 2.047 121.059 119.070 -0.097 0.000 2.563 341 H HA 0.011 4.568 4.556 0.000 0.000 0.272 341 H C 0.364 175.495 175.328 -0.328 0.000 1.005 341 H CA 0.289 56.220 56.048 -0.195 0.000 1.171 341 H CB 0.030 29.644 29.762 -0.248 0.000 1.351 341 H HN 0.578 nan 8.280 nan 0.000 0.602 342 H N 0.270 119.355 119.070 0.025 0.000 2.548 342 H HA 0.025 4.581 4.556 0.000 0.000 0.268 342 H C -0.208 174.939 175.328 -0.302 0.000 0.975 342 H CA 0.057 55.942 56.048 -0.271 0.000 1.195 342 H CB -0.044 29.432 29.762 -0.478 0.000 1.397 342 H HN 0.267 nan 8.280 nan 0.000 0.572 343 F N 1.995 121.945 119.950 0.001 0.000 2.438 343 F HA 0.247 4.774 4.527 0.000 0.000 0.356 343 F C 0.777 176.561 175.800 -0.027 0.000 1.099 343 F CA -0.187 57.777 58.000 -0.060 0.000 1.185 343 F CB 0.857 39.824 39.000 -0.055 0.000 1.115 343 F HN -0.069 nan 8.300 nan 0.000 0.526 344 Q N 0.828 120.748 119.800 0.201 0.000 2.445 344 Q HA 0.612 4.952 4.340 0.000 0.000 0.281 344 Q C -0.482 175.662 176.000 0.241 0.000 1.101 344 Q CA -1.041 54.892 55.803 0.218 0.000 0.833 344 Q CB 2.733 31.629 28.738 0.262 0.000 1.416 344 Q HN 0.712 nan 8.270 nan 0.000 0.451 345 T N -2.455 112.261 114.554 0.270 0.000 2.926 345 T HA 0.610 4.961 4.350 0.000 0.000 0.289 345 T C -0.344 174.348 174.700 -0.012 0.000 1.054 345 T CA -0.856 61.302 62.100 0.096 0.000 1.015 345 T CB 0.615 69.496 68.868 0.023 0.000 1.167 345 T HN 0.389 nan 8.240 nan 0.000 0.526 346 L N 2.542 123.590 121.223 -0.291 0.000 2.315 346 L HA 0.421 4.761 4.340 0.000 0.000 0.283 346 L C 1.370 178.079 176.870 -0.269 0.000 1.089 346 L CA -0.360 54.175 54.840 -0.509 0.000 0.833 346 L CB 0.254 41.999 42.059 -0.525 0.000 1.170 346 L HN 0.901 nan 8.230 nan 0.000 0.442 347 R N 1.366 121.749 120.500 -0.194 0.000 2.991 347 R HA -0.260 4.080 4.340 0.000 0.000 0.236 347 R C 0.002 176.193 176.300 -0.182 0.000 0.788 347 R CA 2.124 58.151 56.100 -0.121 0.000 1.764 347 R CB -1.285 28.900 30.300 -0.192 0.000 1.289 347 R HN 0.712 nan 8.270 nan 0.000 0.583 348 I N -1.618 118.750 120.570 -0.337 0.000 2.828 348 I HA 0.628 4.798 4.170 0.000 0.000 0.302 348 I C -2.672 172.992 176.117 -0.756 0.000 1.101 348 I CA -2.876 58.031 61.300 -0.655 0.000 1.031 348 I CB 2.380 40.162 38.000 -0.363 0.000 1.231 348 I HN -0.241 nan 8.210 nan 0.000 0.427 349 P HA 0.244 nan 4.420 nan 0.000 0.271 349 P C -1.124 176.046 177.300 -0.216 0.000 1.218 349 P CA -0.061 62.797 63.100 -0.403 0.000 0.780 349 P CB 0.982 32.519 31.700 -0.271 0.000 0.901 350 L N 2.101 123.263 121.223 -0.101 0.000 2.287 350 L HA 0.483 4.824 4.340 0.000 0.000 0.287 350 L C 1.362 178.199 176.870 -0.054 0.000 1.022 350 L CA -0.650 54.141 54.840 -0.083 0.000 0.814 350 L CB 1.307 43.323 42.059 -0.072 0.000 1.217 350 L HN 0.434 nan 8.230 nan 0.000 0.420 351 G N 1.303 110.069 108.800 -0.057 0.000 2.621 351 G HA2 0.109 4.069 3.960 0.000 0.000 0.271 351 G HA3 0.109 4.069 3.960 0.000 0.000 0.271 351 G C 0.635 175.518 174.900 -0.028 0.000 1.236 351 G CA -0.371 44.703 45.100 -0.042 0.000 0.958 351 G HN 0.719 nan 8.290 nan 0.000 0.512 352 E N 0.296 120.482 120.200 -0.023 0.000 2.265 352 E HA -0.148 4.203 4.350 0.000 0.000 0.196 352 E C 1.835 178.428 176.600 -0.012 0.000 0.996 352 E CA 1.190 57.586 56.400 -0.007 0.000 0.832 352 E CB 0.039 29.731 29.700 -0.013 0.000 0.756 352 E HN 0.707 nan 8.360 nan 0.000 0.491 353 D N 0.061 120.419 120.400 -0.070 0.000 2.371 353 D HA -0.100 4.540 4.640 0.000 0.000 0.221 353 D C 1.627 177.867 176.300 -0.101 0.000 0.986 353 D CA 0.528 54.426 54.000 -0.170 0.000 0.899 353 D CB -0.028 40.669 40.800 -0.173 0.000 0.902 353 D HN 0.299 nan 8.370 nan 0.000 0.530 354 I N -0.443 120.154 120.570 0.044 0.000 3.873 354 I HA 0.243 4.413 4.170 0.000 0.000 0.284 354 I C 0.673 176.876 176.117 0.142 0.000 1.186 354 I CA 0.002 61.375 61.300 0.122 0.000 1.362 354 I CB 0.443 38.451 38.000 0.013 0.000 1.432 354 I HN -0.036 nan 8.210 nan 0.000 0.454 355 A N 0.680 123.528 122.820 0.046 0.000 2.319 355 A HA 0.734 5.054 4.320 0.000 0.000 0.310 355 A C -0.503 177.072 177.584 -0.014 0.000 1.152 355 A CA -0.244 51.778 52.037 -0.024 0.000 0.783 355 A CB 1.220 20.165 19.000 -0.092 0.000 1.184 355 A HN 0.082 nan 8.150 nan 0.000 0.474 356 T N 2.109 116.646 114.554 -0.028 0.000 2.956 356 T HA 0.434 4.785 4.350 0.000 0.000 0.312 356 T C -0.280 174.394 174.700 -0.043 0.000 1.151 356 T CA -0.433 61.659 62.100 -0.013 0.000 1.024 356 T CB 0.670 69.568 68.868 0.049 0.000 1.140 356 T HN 0.327 nan 8.240 nan 0.000 0.473 357 L N 3.648 124.860 121.223 -0.018 0.000 2.592 357 L HA 0.382 4.722 4.340 0.000 0.000 0.227 357 L C 1.924 178.817 176.870 0.038 0.000 1.127 357 L CA 0.934 55.782 54.840 0.013 0.000 0.884 357 L CB -0.502 41.584 42.059 0.044 0.000 1.065 357 L HN 0.697 nan 8.230 nan 0.000 0.457 358 K N -0.512 119.902 120.400 0.023 0.000 2.356 358 K HA 0.183 4.503 4.320 0.000 0.000 0.195 358 K C 1.940 178.548 176.600 0.013 0.000 1.037 358 K CA 0.652 56.953 56.287 0.024 0.000 1.014 358 K CB 0.578 33.089 32.500 0.018 0.000 0.815 358 K HN 0.150 nan 8.250 nan 0.000 0.507 359 A N 1.453 124.271 122.820 -0.003 0.000 1.930 359 A HA -0.006 4.314 4.320 0.000 0.000 0.215 359 A C 1.077 178.628 177.584 -0.056 0.000 1.176 359 A CA 0.694 52.707 52.037 -0.039 0.000 0.632 359 A CB 0.121 19.073 19.000 -0.078 0.000 0.819 359 A HN 0.086 nan 8.150 nan 0.000 0.445 360 R N 0.175 120.654 120.500 -0.036 0.000 2.500 360 R HA 0.367 4.707 4.340 0.000 0.000 0.299 360 R C -3.214 173.144 176.300 0.096 0.000 1.038 360 R CA -2.203 53.878 56.100 -0.032 0.000 0.903 360 R CB 1.488 31.686 30.300 -0.171 0.000 1.177 360 R HN 0.027 nan 8.270 nan 0.000 0.455 361 P HA 0.020 nan 4.420 nan 0.000 0.264 361 P C 0.340 177.838 177.300 0.331 0.000 1.183 361 P CA 0.989 64.196 63.100 0.179 0.000 0.763 361 P CB 0.709 32.490 31.700 0.135 0.000 0.807 362 G N 1.031 109.996 108.800 0.275 0.000 2.179 362 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 362 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 362 G C -0.188 174.863 174.900 0.251 0.000 1.010 362 G CA 0.089 45.348 45.100 0.264 0.000 0.736 362 G HN 0.695 nan 8.290 nan 0.000 0.513 363 H N -1.900 117.302 119.070 0.219 0.000 2.768 363 H HA 0.622 5.179 4.556 0.000 0.000 0.371 363 H C -0.236 175.087 175.328 -0.008 0.000 1.151 363 H CA -0.888 55.285 56.048 0.209 0.000 1.165 363 H CB 1.681 31.539 29.762 0.159 0.000 1.722 363 H HN 0.281 nan 8.280 nan 0.000 0.543 364 L N 2.289 123.388 121.223 -0.207 0.000 2.281 364 L HA 0.368 4.708 4.340 0.000 0.000 0.285 364 L C -0.048 176.785 176.870 -0.062 0.000 1.074 364 L CA -0.080 54.496 54.840 -0.439 0.000 0.817 364 L CB 0.260 41.613 42.059 -1.176 0.000 1.168 364 L HN 0.561 nan 8.230 nan 0.000 0.434 365 R N 5.793 126.244 120.500 -0.082 0.000 2.294 365 R HA 0.556 4.896 4.340 0.000 0.000 0.319 365 R C -1.600 174.622 176.300 -0.130 0.000 0.984 365 R CA -0.633 55.407 56.100 -0.100 0.000 0.861 365 R CB 0.723 30.862 30.300 -0.268 0.000 1.104 365 R HN 0.768 nan 8.270 nan 0.000 0.451 366 L N 5.624 126.816 121.223 -0.052 0.000 2.298 366 L HA 0.370 4.710 4.340 0.000 0.000 0.284 366 L C -0.970 175.848 176.870 -0.086 0.000 1.013 366 L CA -0.949 53.865 54.840 -0.043 0.000 0.824 366 L CB 1.252 43.328 42.059 0.028 0.000 1.221 366 L HN 0.608 nan 8.230 nan 0.000 0.418 367 Y N 1.494 121.823 120.300 0.049 0.000 2.393 367 Y HA 0.273 4.824 4.550 0.000 0.000 0.338 367 Y C 1.289 177.205 175.900 0.026 0.000 1.029 367 Y CA -0.128 58.022 58.100 0.084 0.000 1.239 367 Y CB 1.075 39.559 38.460 0.041 0.000 1.170 367 Y HN 0.617 nan 8.280 nan 0.000 0.515 368 G N 4.834 113.730 108.800 0.160 0.000 2.340 368 G HA2 0.248 4.208 3.960 0.000 0.000 0.245 368 G HA3 0.248 4.208 3.960 0.000 0.000 0.245 368 G C 0.360 175.289 174.900 0.048 0.000 1.294 368 G CA -0.496 44.639 45.100 0.058 0.000 0.896 368 G HN 0.547 nan 8.290 nan 0.000 0.522 369 R N 1.647 122.139 120.500 -0.014 0.000 2.618 369 R HA 0.316 4.656 4.340 0.000 0.000 0.108 369 R C 0.387 176.691 176.300 0.008 0.000 1.220 369 R CA -0.531 55.566 56.100 -0.005 0.000 1.020 369 R CB -0.287 29.998 30.300 -0.025 0.000 0.950 369 R HN 0.658 nan 8.270 nan 0.000 0.397 370 E N 1.109 121.317 120.200 0.012 0.000 2.322 370 E HA 0.161 4.511 4.350 0.000 0.000 0.257 370 E C -0.055 176.594 176.600 0.083 0.000 1.155 370 E CA -0.371 56.057 56.400 0.047 0.000 0.936 370 E CB 0.667 30.402 29.700 0.058 0.000 1.130 370 E HN 0.431 nan 8.360 nan 0.000 0.465 371 S N 0.000 115.747 115.700 0.078 0.000 2.596 371 S HA 0.032 4.502 4.470 0.000 0.000 0.260 371 S C 1.044 175.631 174.600 -0.023 0.000 1.336 371 S CA -0.420 57.807 58.200 0.045 0.000 0.993 371 S CB 0.321 63.562 63.200 0.067 0.000 0.923 371 S HN 0.521 nan 8.310 nan 0.000 0.567 372 L N 0.961 122.012 121.223 -0.287 0.000 2.450 372 L HA -0.032 4.308 4.340 0.000 0.000 0.224 372 L C 2.484 179.321 176.870 -0.055 0.000 1.149 372 L CA 1.350 55.869 54.840 -0.535 0.000 0.816 372 L CB -0.803 40.329 42.059 -1.545 0.000 0.932 372 L HN 1.031 nan 8.230 nan 0.000 0.449 373 T N -5.403 109.234 114.554 0.138 0.000 3.122 373 T HA 0.060 4.410 4.350 0.000 0.000 0.250 373 T C 0.765 175.570 174.700 0.174 0.000 1.067 373 T CA -0.192 62.056 62.100 0.245 0.000 0.966 373 T CB 0.148 69.174 68.868 0.262 0.000 1.002 373 T HN 0.075 nan 8.240 nan 0.000 0.542 374 S N 0.832 116.615 115.700 0.139 0.000 2.475 374 S HA 0.381 4.852 4.470 0.000 0.000 0.281 374 S C 0.826 175.488 174.600 0.105 0.000 1.198 374 S CA -0.889 57.419 58.200 0.180 0.000 1.063 374 S CB 0.575 63.886 63.200 0.185 0.000 0.972 374 S HN 0.447 nan 8.310 nan 0.000 0.486 375 R N 3.287 123.821 120.500 0.057 0.000 2.363 375 R HA 0.181 4.521 4.340 0.000 0.000 0.236 375 R C -0.186 175.761 176.300 -0.589 0.000 0.966 375 R CA 0.327 56.261 56.100 -0.277 0.000 1.100 375 R CB 0.031 30.092 30.300 -0.398 0.000 1.125 375 R HN 0.609 nan 8.270 nan 0.000 0.514 376 F N -1.104 118.824 119.950 -0.037 0.000 2.223 376 F HA 0.205 4.732 4.527 0.000 0.000 0.229 376 F C 0.850 176.607 175.800 -0.072 0.000 1.066 376 F CA -0.076 57.894 58.000 -0.050 0.000 1.199 376 F CB 0.249 39.228 39.000 -0.035 0.000 1.539 376 F HN -0.354 nan 8.300 nan 0.000 0.554 377 T N 2.300 116.941 114.554 0.144 0.000 2.977 377 T HA 0.344 4.694 4.350 0.000 0.000 0.346 377 T C -0.797 173.900 174.700 -0.004 0.000 1.140 377 T CA -0.527 61.590 62.100 0.028 0.000 1.040 377 T CB 0.669 69.550 68.868 0.020 0.000 1.046 377 T HN 0.074 nan 8.240 nan 0.000 0.494 378 Q N 1.679 121.451 119.800 -0.046 0.000 2.322 378 Q HA 0.604 4.944 4.340 0.000 0.000 0.265 378 Q C -0.367 175.544 176.000 -0.149 0.000 0.985 378 Q CA -0.857 54.893 55.803 -0.088 0.000 0.849 378 Q CB 2.230 30.940 28.738 -0.046 0.000 1.274 378 Q HN 0.721 nan 8.270 nan 0.000 0.449 379 A N 3.676 126.336 122.820 -0.267 0.000 2.915 379 A HA 0.320 4.640 4.320 0.000 0.000 0.292 379 A C -1.089 176.302 177.584 -0.322 0.000 1.632 379 A CA 0.123 52.011 52.037 -0.248 0.000 1.337 379 A CB -0.549 18.334 19.000 -0.195 0.000 1.111 379 A HN 0.498 nan 8.150 nan 0.000 0.569 380 F N 2.380 122.101 119.950 -0.381 0.000 2.585 380 F HA 0.525 5.053 4.527 0.000 0.000 0.319 380 F C -1.226 174.445 175.800 -0.215 0.000 1.165 380 F CA -1.373 56.438 58.000 -0.315 0.000 0.949 380 F CB 1.971 40.820 39.000 -0.251 0.000 1.218 380 F HN 0.090 nan 8.300 nan 0.000 0.453 381 V N 5.536 125.216 119.914 -0.391 0.000 2.444 381 V HA 0.918 5.038 4.120 0.000 0.000 0.294 381 V C -0.426 175.319 176.094 -0.582 0.000 1.022 381 V CA -0.424 61.581 62.300 -0.492 0.000 0.850 381 V CB 1.078 32.550 31.823 -0.585 0.000 0.992 381 V HN 1.022 nan 8.190 nan 0.000 0.426 382 A N 5.456 128.052 122.820 -0.374 0.000 2.556 382 A HA 1.026 5.346 4.320 0.000 0.000 0.294 382 A C -0.697 176.943 177.584 0.095 0.000 1.091 382 A CA -0.949 50.950 52.037 -0.230 0.000 0.704 382 A CB 2.134 20.825 19.000 -0.515 0.000 1.300 382 A HN 0.978 nan 8.150 nan 0.000 0.406 383 R N 0.399 120.914 120.500 0.025 0.000 2.807 383 R HA 0.758 5.098 4.340 0.000 0.000 0.276 383 R C -0.823 175.120 176.300 -0.595 0.000 0.979 383 R CA -0.899 55.035 56.100 -0.277 0.000 0.928 383 R CB 1.306 31.295 30.300 -0.518 0.000 1.191 383 R HN 0.622 nan 8.270 nan 0.000 0.471 384 R N 0.979 120.848 120.500 -1.052 0.000 2.590 384 R HA 0.043 4.383 4.340 0.000 0.000 0.274 384 R C -0.608 175.329 176.300 -0.606 0.000 1.061 384 R CA -0.083 55.298 56.100 -1.199 0.000 1.081 384 R CB 0.343 30.063 30.300 -0.968 0.000 0.984 384 R HN 0.473 nan 8.270 nan 0.000 0.448 385 W N 2.409 123.349 121.300 -0.599 0.000 2.322 385 W HA 0.022 4.682 4.660 0.000 0.000 0.328 385 W C 0.826 177.106 176.519 -0.398 0.000 1.395 385 W CA 0.215 57.312 57.345 -0.413 0.000 1.267 385 W CB 0.246 29.656 29.460 -0.082 0.000 1.259 385 W HN 0.581 nan 8.180 nan 0.000 0.560 386 Q N 1.636 121.335 119.800 -0.170 0.000 2.140 386 Q HA 0.086 4.426 4.340 0.000 0.000 0.227 386 Q C -0.692 174.931 176.000 -0.628 0.000 0.798 386 Q CA 0.137 55.738 55.803 -0.336 0.000 0.987 386 Q CB 0.806 29.308 28.738 -0.393 0.000 1.161 386 Q HN 0.524 nan 8.270 nan 0.000 0.480 387 H N -2.454 116.609 119.070 -0.011 0.000 3.012 387 H HA 0.215 4.771 4.556 0.000 0.000 0.367 387 H C -0.436 174.929 175.328 0.061 0.000 1.211 387 H CA -0.720 55.349 56.048 0.035 0.000 1.139 387 H CB 0.727 30.574 29.762 0.141 0.000 1.838 387 H HN -0.122 nan 8.280 nan 0.000 0.550 388 F N -0.419 119.716 119.950 0.307 0.000 2.558 388 F HA 0.053 4.580 4.527 0.000 0.000 0.298 388 F C 0.305 175.983 175.800 -0.204 0.000 1.119 388 F CA 0.620 58.673 58.000 0.088 0.000 1.451 388 F CB 0.066 39.066 39.000 0.000 0.000 1.091 388 F HN 0.417 nan 8.300 nan 0.000 0.563 389 H N -0.727 118.513 119.070 0.282 0.000 2.800 389 H HA 0.455 5.011 4.556 0.000 0.000 0.322 389 H C -0.627 174.723 175.328 0.037 0.000 0.979 389 H CA -1.004 55.082 56.048 0.063 0.000 1.277 389 H CB 0.796 30.595 29.762 0.062 0.000 1.484 389 H HN -0.030 nan 8.280 nan 0.000 0.512 390 F N 0.426 120.282 119.950 -0.157 0.000 2.745 390 F HA 0.680 5.207 4.527 0.000 0.000 0.316 390 F C -2.045 173.570 175.800 -0.308 0.000 1.155 390 F CA -1.319 56.489 58.000 -0.320 0.000 0.937 390 F CB 0.937 39.629 39.000 -0.513 0.000 1.361 390 F HN 0.318 nan 8.300 nan 0.000 0.472 391 V N 1.510 121.371 119.914 -0.088 0.000 2.588 391 V HA 0.925 5.045 4.120 0.000 0.000 0.304 391 V C -1.050 175.068 176.094 0.039 0.000 1.042 391 V CA -0.220 62.011 62.300 -0.114 0.000 0.877 391 V CB 1.176 32.897 31.823 -0.170 0.000 0.996 391 V HN 1.465 nan 8.190 nan 0.000 0.425 392 A N 5.217 128.096 122.820 0.098 0.000 2.374 392 A HA 0.945 5.265 4.320 0.000 0.000 0.317 392 A C -0.700 176.873 177.584 -0.018 0.000 1.094 392 A CA -0.572 51.496 52.037 0.052 0.000 0.765 392 A CB 1.756 20.924 19.000 0.280 0.000 1.268 392 A HN 0.968 nan 8.150 nan 0.000 0.438 393 E N 0.177 120.282 120.200 -0.159 0.000 2.375 393 E HA 0.591 4.941 4.350 0.000 0.000 0.280 393 E C -1.459 175.168 176.600 0.044 0.000 0.972 393 E CA -0.342 56.097 56.400 0.066 0.000 0.782 393 E CB 2.181 31.981 29.700 0.167 0.000 1.229 393 E HN 0.701 nan 8.360 nan 0.000 0.439 394 T N 1.666 116.334 114.554 0.189 0.000 2.841 394 T HA 0.488 4.838 4.350 0.000 0.000 0.296 394 T C -1.852 172.800 174.700 -0.080 0.000 1.166 394 T CA -0.703 61.438 62.100 0.068 0.000 1.007 394 T CB 1.525 70.666 68.868 0.454 0.000 1.253 394 T HN 0.372 nan 8.240 nan 0.000 0.511 395 K N 2.509 122.693 120.400 -0.360 0.000 2.578 395 K HA 0.683 5.003 4.320 0.000 0.000 0.250 395 K C -1.980 174.525 176.600 -0.159 0.000 0.955 395 K CA -0.669 55.323 56.287 -0.493 0.000 0.825 395 K CB 1.735 33.655 32.500 -0.967 0.000 1.151 395 K HN 0.412 nan 8.250 nan 0.000 0.432 396 V N 2.712 122.613 119.914 -0.021 0.000 2.709 396 V HA 0.489 4.609 4.120 0.000 0.000 0.308 396 V C -1.302 174.812 176.094 0.033 0.000 1.062 396 V CA -0.396 61.850 62.300 -0.091 0.000 0.901 396 V CB 2.040 33.631 31.823 -0.388 0.000 1.003 396 V HN 0.825 nan 8.190 nan 0.000 0.425 397 S N 6.591 122.257 115.700 -0.057 0.000 2.429 397 S HA 0.800 5.270 4.470 0.000 0.000 0.302 397 S C -1.272 173.293 174.600 -0.059 0.000 1.115 397 S CA -0.361 57.721 58.200 -0.197 0.000 1.095 397 S CB 0.510 63.474 63.200 -0.393 0.000 0.987 397 S HN 0.855 nan 8.310 nan 0.000 0.474 398 F N 4.914 124.718 119.950 -0.243 0.000 2.639 398 F HA 0.487 5.014 4.527 0.000 0.000 0.326 398 F C -1.186 174.509 175.800 -0.175 0.000 1.150 398 F CA -0.652 57.213 58.000 -0.224 0.000 1.057 398 F CB 1.269 40.158 39.000 -0.185 0.000 1.300 398 F HN 0.515 nan 8.300 nan 0.000 0.486 399 R N 6.208 126.234 120.500 -0.790 0.000 2.443 399 R HA 0.345 4.685 4.340 0.000 0.000 0.287 399 R C -2.938 172.833 176.300 -0.881 0.000 1.425 399 R CA -1.684 54.024 56.100 -0.654 0.000 1.300 399 R CB 1.188 31.244 30.300 -0.406 0.000 1.129 399 R HN 0.316 nan 8.270 nan 0.000 0.577 400 P HA 0.105 nan 4.420 nan 0.000 0.279 400 P C 0.550 177.608 177.300 -0.403 0.000 1.239 400 P CA -0.058 62.647 63.100 -0.659 0.000 0.789 400 P CB 1.148 32.659 31.700 -0.315 0.000 0.933 401 T N -1.903 112.346 114.554 -0.508 0.000 3.054 401 T HA 0.191 4.541 4.350 0.000 0.000 0.255 401 T C 0.549 174.464 174.700 -1.307 0.000 1.035 401 T CA 0.062 61.688 62.100 -0.790 0.000 0.941 401 T CB -0.154 68.390 68.868 -0.540 0.000 1.026 401 T HN 0.560 nan 8.240 nan 0.000 0.533 402 T N 0.296 114.362 114.554 -0.814 0.000 2.821 402 T HA 0.479 4.829 4.350 0.000 0.000 0.306 402 T C -0.256 174.406 174.700 -0.063 0.000 1.313 402 T CA -0.851 60.834 62.100 -0.690 0.000 1.012 402 T CB 0.830 69.288 68.868 -0.682 0.000 1.298 402 T HN 0.094 nan 8.240 nan 0.000 0.502 403 F N 0.960 121.099 119.950 0.314 0.000 2.699 403 F HA 0.243 4.770 4.527 0.000 0.000 0.298 403 F C 1.942 177.839 175.800 0.162 0.000 1.154 403 F CA 0.211 58.376 58.000 0.275 0.000 1.457 403 F CB -0.767 38.380 39.000 0.245 0.000 1.106 403 F HN 0.533 nan 8.300 nan 0.000 0.585 404 Q N 0.547 120.318 119.800 -0.048 0.000 2.482 404 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 404 Q C 0.022 176.072 176.000 0.083 0.000 0.961 404 Q CA 0.488 56.312 55.803 0.034 0.000 0.945 404 Q CB -0.053 28.627 28.738 -0.097 0.000 1.012 404 Q HN 0.601 nan 8.270 nan 0.000 0.515 405 Q N 0.445 120.317 119.800 0.120 0.000 2.312 405 Q HA 0.420 4.760 4.340 0.000 0.000 0.263 405 Q C -0.869 175.343 176.000 0.353 0.000 0.995 405 Q CA -0.517 55.419 55.803 0.222 0.000 0.853 405 Q CB 2.209 31.061 28.738 0.190 0.000 1.300 405 Q HN 0.055 nan 8.270 nan 0.000 0.448 406 S N 0.061 115.952 115.700 0.318 0.000 2.550 406 S HA 0.914 5.384 4.470 0.000 0.000 0.270 406 S C -1.483 173.009 174.600 -0.181 0.000 1.145 406 S CA -0.877 57.457 58.200 0.223 0.000 0.852 406 S CB 1.966 65.249 63.200 0.138 0.000 1.119 406 S HN 0.693 nan 8.310 nan 0.000 0.465 407 A N 0.509 123.137 122.820 -0.320 0.000 2.488 407 A HA 1.019 5.339 4.320 0.000 0.000 0.298 407 A C 0.004 177.577 177.584 -0.018 0.000 1.044 407 A CA -0.247 51.557 52.037 -0.388 0.000 0.693 407 A CB 1.225 19.565 19.000 -1.100 0.000 1.272 407 A HN 2.096 nan 8.150 nan 0.000 0.402 408 G N -0.348 108.552 108.800 0.166 0.000 2.548 408 G HA2 0.594 4.554 3.960 0.000 0.000 0.301 408 G HA3 0.594 4.554 3.960 0.000 0.000 0.301 408 G C -2.033 173.062 174.900 0.325 0.000 1.349 408 G CA -0.601 44.634 45.100 0.225 0.000 0.792 408 G HN 1.407 nan 8.290 nan 0.000 0.481 409 L N 0.833 122.256 121.223 0.335 0.000 2.276 409 L HA 0.741 5.081 4.340 0.000 0.000 0.286 409 L C -0.424 176.687 176.870 0.401 0.000 1.061 409 L CA -0.492 54.610 54.840 0.438 0.000 0.807 409 L CB 1.333 43.701 42.059 0.515 0.000 1.177 409 L HN 0.334 nan 8.230 nan 0.000 0.429 410 V N 4.940 125.124 119.914 0.451 0.000 2.604 410 V HA 0.511 4.631 4.120 0.000 0.000 0.305 410 V C -0.358 176.093 176.094 0.594 0.000 1.043 410 V CA -0.887 61.655 62.300 0.403 0.000 0.888 410 V CB 1.837 33.737 31.823 0.128 0.000 0.995 410 V HN 0.740 nan 8.190 nan 0.000 0.429 411 N N 2.956 122.016 118.700 0.600 0.000 2.424 411 N HA 0.425 5.166 4.740 0.000 0.000 0.271 411 N C -1.624 174.215 175.510 0.548 0.000 0.985 411 N CA -0.275 53.129 53.050 0.590 0.000 0.921 411 N CB 2.251 41.023 38.487 0.476 0.000 1.149 411 N HN 0.780 nan 8.380 nan 0.000 0.492 412 Y N 2.275 122.813 120.300 0.396 0.000 2.361 412 Y HA 0.172 4.722 4.550 0.000 0.000 0.337 412 Y C -0.451 175.643 175.900 0.324 0.000 0.965 412 Y CA -0.637 57.716 58.100 0.422 0.000 1.091 412 Y CB 1.135 39.940 38.460 0.575 0.000 1.182 412 Y HN 0.522 nan 8.280 nan 0.000 0.450 413 Y N 4.295 124.482 120.300 -0.189 0.000 2.333 413 Y HA 0.226 4.776 4.550 0.000 0.000 0.287 413 Y C -0.060 175.641 175.900 -0.332 0.000 1.149 413 Y CA 1.006 59.000 58.100 -0.176 0.000 1.193 413 Y CB 0.433 38.787 38.460 -0.176 0.000 1.175 413 Y HN 0.741 nan 8.280 nan 0.000 0.518 414 N N -2.396 116.061 118.700 -0.406 0.000 2.972 414 N HA 0.101 4.841 4.740 0.000 0.000 0.262 414 N C 0.346 175.640 175.510 -0.361 0.000 1.478 414 N CA 0.138 52.961 53.050 -0.379 0.000 0.841 414 N CB 0.416 38.870 38.487 -0.054 0.000 1.512 414 N HN 0.059 nan 8.380 nan 0.000 0.548 415 T N -3.110 111.449 114.554 0.008 0.000 2.918 415 T HA -0.176 4.174 4.350 0.000 0.000 0.271 415 T C 0.764 175.637 174.700 0.289 0.000 1.104 415 T CA 1.441 63.678 62.100 0.229 0.000 1.114 415 T CB -0.372 68.595 68.868 0.165 0.000 0.855 415 T HN 0.615 nan 8.240 nan 0.000 0.518 416 Q N 0.196 120.029 119.800 0.055 0.000 2.217 416 Q HA 0.268 4.608 4.340 0.000 0.000 0.217 416 Q C -0.350 175.458 176.000 -0.319 0.000 0.844 416 Q CA -0.148 55.601 55.803 -0.089 0.000 0.957 416 Q CB 0.675 29.346 28.738 -0.113 0.000 1.127 416 Q HN 0.485 nan 8.270 nan 0.000 0.503 417 N N 1.161 119.694 118.700 -0.278 0.000 2.549 417 N HA 0.250 4.990 4.740 0.000 0.000 0.281 417 N C -1.494 173.934 175.510 -0.136 0.000 1.084 417 N CA -0.161 52.710 53.050 -0.299 0.000 0.862 417 N CB 1.595 39.956 38.487 -0.210 0.000 1.333 417 N HN 0.164 nan 8.380 nan 0.000 0.523 418 W N 0.163 121.418 121.300 -0.075 0.000 3.064 418 W HA 0.386 5.046 4.660 0.000 0.000 0.328 418 W C -1.299 175.256 176.519 0.060 0.000 1.210 418 W CA -0.880 56.464 57.345 -0.001 0.000 1.178 418 W CB 0.426 29.897 29.460 0.019 0.000 1.416 418 W HN 0.255 nan 8.180 nan 0.000 0.568 419 T N -0.693 114.180 114.554 0.532 0.000 2.901 419 T HA 0.749 5.099 4.350 0.000 0.000 0.293 419 T C -1.152 173.805 174.700 0.430 0.000 1.084 419 T CA -0.632 61.708 62.100 0.398 0.000 1.008 419 T CB 2.562 71.500 68.868 0.117 0.000 1.170 419 T HN 0.743 nan 8.240 nan 0.000 0.509 420 T N 0.929 115.586 114.554 0.172 0.000 3.012 420 T HA 0.524 4.874 4.350 0.000 0.000 0.330 420 T C -2.125 172.360 174.700 -0.357 0.000 1.321 420 T CA -0.689 61.400 62.100 -0.018 0.000 1.067 420 T CB 1.495 70.379 68.868 0.027 0.000 1.235 420 T HN 0.823 nan 8.240 nan 0.000 0.479 421 L N 5.740 126.668 121.223 -0.492 0.000 2.262 421 L HA 0.670 5.011 4.340 0.000 0.000 0.288 421 L C -0.339 176.522 176.870 -0.016 0.000 1.035 421 L CA 0.095 54.754 54.840 -0.301 0.000 0.820 421 L CB 0.812 42.694 42.059 -0.294 0.000 1.204 421 L HN 0.774 nan 8.230 nan 0.000 0.424 422 Q N 4.292 124.107 119.800 0.026 0.000 2.423 422 Q HA 0.630 4.970 4.340 0.000 0.000 0.278 422 Q C -1.344 174.730 176.000 0.124 0.000 1.097 422 Q CA -0.943 54.909 55.803 0.082 0.000 0.809 422 Q CB 2.164 30.935 28.738 0.056 0.000 1.391 422 Q HN 0.602 nan 8.270 nan 0.000 0.428 423 I N 1.830 122.507 120.570 0.177 0.000 2.365 423 I HA 0.423 4.593 4.170 0.000 0.000 0.291 423 I C 0.134 176.456 176.117 0.342 0.000 1.004 423 I CA -0.057 61.396 61.300 0.254 0.000 1.311 423 I CB 1.723 39.936 38.000 0.355 0.000 1.401 423 I HN 0.816 nan 8.210 nan 0.000 0.491 424 T N 4.255 118.975 114.554 0.276 0.000 2.618 424 T HA 0.461 4.811 4.350 0.000 0.000 0.286 424 T C -2.169 172.714 174.700 0.304 0.000 1.027 424 T CA -0.513 61.778 62.100 0.318 0.000 1.063 424 T CB 1.094 70.139 68.868 0.295 0.000 1.440 424 T HN 0.533 nan 8.240 nan 0.000 0.505 425 W N 1.349 122.730 121.300 0.135 0.000 2.761 425 W HA 0.700 5.360 4.660 0.000 0.000 0.340 425 W C -1.312 175.342 176.519 0.226 0.000 1.072 425 W CA -0.480 56.933 57.345 0.114 0.000 1.215 425 W CB 1.168 30.642 29.460 0.022 0.000 1.420 425 W HN 0.690 nan 8.180 nan 0.000 0.519 426 H N 3.231 121.861 119.070 -0.733 0.000 2.806 426 H HA 0.200 4.756 4.556 0.000 0.000 0.367 426 H C 0.290 174.841 175.328 -1.296 0.000 1.136 426 H CA -0.285 55.365 56.048 -0.663 0.000 1.178 426 H CB 2.272 31.829 29.762 -0.342 0.000 1.718 426 H HN 0.622 nan 8.280 nan 0.000 0.540 427 E N 2.335 121.862 120.200 -1.123 0.000 2.085 427 E HA -0.220 4.130 4.350 0.000 0.000 0.194 427 E C 1.462 177.861 176.600 -0.335 0.000 0.994 427 E CA 1.992 57.976 56.400 -0.694 0.000 0.801 427 E CB 0.381 29.911 29.700 -0.284 0.000 0.743 427 E HN 0.631 nan 8.360 nan 0.000 0.453 428 E N 0.486 120.648 120.200 -0.063 0.000 2.079 428 E HA 0.011 4.362 4.350 0.000 0.000 0.191 428 E C 1.299 177.886 176.600 -0.022 0.000 0.961 428 E CA 0.997 57.419 56.400 0.036 0.000 0.823 428 E CB 0.178 29.957 29.700 0.132 0.000 0.789 428 E HN 0.007 nan 8.360 nan 0.000 0.459 429 K N -0.002 120.398 120.400 -0.000 0.000 2.400 429 K HA 0.201 4.521 4.320 0.000 0.000 0.194 429 K C 0.999 177.487 176.600 -0.187 0.000 1.033 429 K CA 0.382 56.575 56.287 -0.157 0.000 1.021 429 K CB 0.351 32.663 32.500 -0.313 0.000 0.808 429 K HN 0.286 nan 8.250 nan 0.000 0.505 430 G N 2.486 111.081 108.800 -0.342 0.000 2.550 430 G HA2 -0.362 3.599 3.960 0.000 0.000 0.277 430 G HA3 -0.362 3.599 3.960 0.000 0.000 0.277 430 G C -0.485 174.232 174.900 -0.305 0.000 1.190 430 G CA -0.052 44.792 45.100 -0.426 0.000 0.971 430 G HN 0.385 nan 8.290 nan 0.000 0.559 431 R N 1.092 121.559 120.500 -0.055 0.000 2.421 431 R HA 0.439 4.780 4.340 0.000 0.000 0.305 431 R C 0.435 176.725 176.300 -0.017 0.000 1.039 431 R CA 0.622 56.737 56.100 0.025 0.000 1.003 431 R CB -0.600 29.711 30.300 0.018 0.000 0.959 431 R HN 0.855 nan 8.270 nan 0.000 0.427 432 I N 1.112 121.699 120.570 0.028 0.000 3.042 432 I HA 0.463 4.633 4.170 0.000 0.000 0.310 432 I C -1.222 174.929 176.117 0.056 0.000 1.117 432 I CA -1.331 59.977 61.300 0.014 0.000 1.003 432 I CB 1.978 39.965 38.000 -0.021 0.000 1.228 432 I HN 0.379 nan 8.210 nan 0.000 0.443 433 L N 2.515 123.750 121.223 0.020 0.000 2.317 433 L HA 0.629 4.969 4.340 0.000 0.000 0.281 433 L C -0.474 176.391 176.870 -0.008 0.000 1.024 433 L CA -0.204 54.639 54.840 0.006 0.000 0.810 433 L CB 1.734 43.730 42.059 -0.104 0.000 1.240 433 L HN 0.859 nan 8.230 nan 0.000 0.427 434 E N 3.259 123.474 120.200 0.026 0.000 2.449 434 E HA 0.607 4.957 4.350 0.000 0.000 0.278 434 E C -1.640 174.982 176.600 0.036 0.000 0.992 434 E CA -1.010 55.412 56.400 0.037 0.000 0.807 434 E CB 1.987 31.725 29.700 0.063 0.000 1.350 434 E HN 0.327 nan 8.360 nan 0.000 0.462 435 L N 1.225 122.487 121.223 0.064 0.000 2.334 435 L HA 0.641 4.981 4.340 0.000 0.000 0.275 435 L C -0.200 176.740 176.870 0.115 0.000 1.036 435 L CA -0.803 54.080 54.840 0.072 0.000 0.807 435 L CB 1.554 43.735 42.059 0.203 0.000 1.231 435 L HN 0.597 nan 8.230 nan 0.000 0.438 436 M N 2.365 122.042 119.600 0.128 0.000 2.322 436 M HA 0.440 4.920 4.480 0.000 0.000 0.286 436 M C -1.098 175.329 176.300 0.212 0.000 1.111 436 M CA -0.273 55.143 55.300 0.193 0.000 0.941 436 M CB 2.406 35.166 32.600 0.268 0.000 1.671 436 M HN 0.713 nan 8.290 nan 0.000 0.470 437 T N 0.586 115.182 114.554 0.070 0.000 2.908 437 T HA 0.715 5.065 4.350 0.000 0.000 0.290 437 T C -1.289 173.112 174.700 -0.500 0.000 1.034 437 T CA -0.725 61.310 62.100 -0.108 0.000 1.010 437 T CB 1.718 70.612 68.868 0.043 0.000 1.068 437 T HN 0.831 nan 8.240 nan 0.000 0.481 438 C N 2.973 121.719 119.300 -0.924 0.000 2.397 438 C HA 0.719 5.179 4.460 0.000 0.000 0.325 438 C C -1.432 173.207 174.990 -0.586 0.000 1.201 438 C CA -0.453 57.965 59.018 -1.001 0.000 1.377 438 C CB 0.267 26.806 27.740 -2.000 0.000 2.038 438 C HN 1.027 nan 8.230 nan 0.000 0.457 439 D N 3.498 123.729 120.400 -0.281 0.000 2.469 439 D HA 0.316 4.956 4.640 0.000 0.000 0.251 439 D C -0.028 176.297 176.300 0.042 0.000 1.173 439 D CA -0.056 53.907 54.000 -0.062 0.000 0.882 439 D CB 0.338 41.177 40.800 0.066 0.000 1.129 439 D HN 0.820 nan 8.370 nan 0.000 0.549 440 H N 3.127 122.123 119.070 -0.125 0.000 2.626 440 H HA -0.221 4.335 4.556 0.000 0.000 0.317 440 H C 1.300 176.573 175.328 -0.092 0.000 1.140 440 H CA 0.715 56.697 56.048 -0.109 0.000 1.134 440 H CB -0.977 28.717 29.762 -0.114 0.000 1.486 440 H HN 0.434 nan 8.280 nan 0.000 0.417 441 L N -3.030 118.147 121.223 -0.077 0.000 4.808 441 L HA -0.252 4.088 4.340 0.000 0.000 0.396 441 L C 0.022 176.859 176.870 -0.054 0.000 0.811 441 L CA 1.592 56.402 54.840 -0.050 0.000 2.140 441 L CB -0.827 41.237 42.059 0.009 0.000 1.363 441 L HN 0.228 nan 8.230 nan 0.000 0.611 442 V N 1.164 121.049 119.914 -0.048 0.000 2.470 442 V HA 0.325 4.445 4.120 0.000 0.000 0.276 442 V C 0.702 176.738 176.094 -0.096 0.000 1.040 442 V CA -0.115 62.159 62.300 -0.043 0.000 1.008 442 V CB 1.117 32.931 31.823 -0.015 0.000 0.990 442 V HN 0.062 nan 8.190 nan 0.000 0.477 443 V N 4.406 124.278 119.914 -0.070 0.000 2.532 443 V HA 0.460 4.580 4.120 0.000 0.000 0.295 443 V C -0.253 175.821 176.094 -0.033 0.000 1.041 443 V CA -0.369 61.879 62.300 -0.087 0.000 0.926 443 V CB 1.944 33.752 31.823 -0.024 0.000 0.992 443 V HN 0.995 nan 8.190 nan 0.000 0.457 444 D N 2.481 122.865 120.400 -0.026 0.000 2.575 444 D HA 0.468 5.108 4.640 0.000 0.000 0.236 444 D C -0.758 175.576 176.300 0.057 0.000 1.075 444 D CA -0.460 53.553 54.000 0.021 0.000 0.860 444 D CB 2.083 42.901 40.800 0.029 0.000 1.475 444 D HN 0.512 nan 8.370 nan 0.000 0.474 445 Q N 3.098 122.935 119.800 0.062 0.000 2.607 445 Q HA 0.282 4.623 4.340 0.000 0.000 0.247 445 Q C -1.875 174.169 176.000 0.073 0.000 1.033 445 Q CA -1.640 54.211 55.803 0.080 0.000 0.769 445 Q CB 2.001 30.782 28.738 0.071 0.000 1.169 445 Q HN 0.285 nan 8.270 nan 0.000 0.508 446 P HA -0.172 nan 4.420 nan 0.000 0.219 446 P C 0.371 177.704 177.300 0.054 0.000 1.146 446 P CA 1.217 64.360 63.100 0.072 0.000 0.808 446 P CB 0.317 32.081 31.700 0.107 0.000 0.779 447 L N -0.785 120.477 121.223 0.065 0.000 2.728 447 L HA 0.163 4.503 4.340 0.000 0.000 0.235 447 L C 1.135 178.019 176.870 0.024 0.000 1.197 447 L CA -0.619 54.247 54.840 0.043 0.000 0.992 447 L CB -0.631 41.458 42.059 0.049 0.000 1.263 447 L HN 0.013 nan 8.230 nan 0.000 0.484 448 R N 0.568 121.085 120.500 0.027 0.000 2.585 448 R HA 0.115 4.455 4.340 0.000 0.000 0.275 448 R C 0.944 177.244 176.300 0.001 0.000 1.018 448 R CA 0.831 56.943 56.100 0.019 0.000 1.072 448 R CB 0.085 30.399 30.300 0.024 0.000 0.953 448 R HN 0.248 nan 8.270 nan 0.000 0.419 449 G N 2.806 111.597 108.800 -0.015 0.000 2.257 449 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 449 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 449 G C 0.861 175.730 174.900 -0.052 0.000 0.984 449 G CA 0.603 45.682 45.100 -0.034 0.000 0.626 449 G HN 0.681 nan 8.290 nan 0.000 0.540 450 R N 0.325 120.802 120.500 -0.039 0.000 2.577 450 R HA 0.237 4.577 4.340 0.000 0.000 0.344 450 R C -0.129 176.150 176.300 -0.035 0.000 1.037 450 R CA -0.200 55.883 56.100 -0.028 0.000 1.102 450 R CB 0.396 30.695 30.300 -0.002 0.000 1.313 450 R HN 0.460 nan 8.270 nan 0.000 0.561 451 E N 0.968 121.126 120.200 -0.071 0.000 2.398 451 E HA 0.046 4.396 4.350 0.000 0.000 0.263 451 E C -0.030 176.529 176.600 -0.069 0.000 1.046 451 E CA 0.203 56.562 56.400 -0.069 0.000 0.908 451 E CB 0.694 30.335 29.700 -0.098 0.000 0.963 451 E HN -0.035 nan 8.360 nan 0.000 0.431 452 I N 3.019 123.551 120.570 -0.063 0.000 2.436 452 I HA 0.019 4.189 4.170 0.000 0.000 0.289 452 I C -0.121 175.994 176.117 -0.002 0.000 1.083 452 I CA -0.334 60.937 61.300 -0.048 0.000 1.372 452 I CB 0.141 38.015 38.000 -0.211 0.000 1.408 452 I HN 0.233 nan 8.210 nan 0.000 0.516 453 V N 7.957 127.885 119.914 0.024 0.000 2.485 453 V HA 0.034 4.154 4.120 0.000 0.000 0.287 453 V C 0.508 176.630 176.094 0.046 0.000 1.022 453 V CA -0.354 61.950 62.300 0.006 0.000 1.067 453 V CB 1.056 32.873 31.823 -0.010 0.000 0.967 453 V HN 0.407 nan 8.190 nan 0.000 0.479 454 V N 8.578 128.456 119.914 -0.060 0.000 2.385 454 V HA 0.259 4.379 4.120 0.000 0.000 0.269 454 V C -1.976 173.929 176.094 -0.315 0.000 1.043 454 V CA -1.700 60.417 62.300 -0.304 0.000 0.906 454 V CB 1.068 32.759 31.823 -0.219 0.000 0.995 454 V HN 0.773 nan 8.190 nan 0.000 0.467 455 P HA 0.110 nan 4.420 nan 0.000 0.269 455 P C 0.546 177.725 177.300 -0.202 0.000 1.209 455 P CA -0.095 62.867 63.100 -0.230 0.000 0.776 455 P CB 0.762 32.345 31.700 -0.194 0.000 0.876 456 D N 1.038 121.366 120.400 -0.121 0.000 2.182 456 D HA -0.189 4.451 4.640 0.000 0.000 0.201 456 D C 1.032 177.274 176.300 -0.096 0.000 0.986 456 D CA 1.313 55.255 54.000 -0.096 0.000 0.847 456 D CB -0.146 40.618 40.800 -0.060 0.000 0.942 456 D HN 0.459 nan 8.370 nan 0.000 0.467 457 D N -0.411 119.937 120.400 -0.086 0.000 2.336 457 D HA -0.078 4.562 4.640 0.000 0.000 0.229 457 D C 0.103 176.364 176.300 -0.065 0.000 1.061 457 D CA -0.069 53.894 54.000 -0.062 0.000 0.875 457 D CB -0.162 40.618 40.800 -0.033 0.000 0.904 457 D HN 0.165 nan 8.370 nan 0.000 0.525 458 I N 1.794 122.294 120.570 -0.117 0.000 2.301 458 I HA 0.099 4.269 4.170 0.000 0.000 0.292 458 I C 1.470 177.531 176.117 -0.093 0.000 1.046 458 I CA -0.305 60.933 61.300 -0.103 0.000 1.282 458 I CB 0.974 38.814 38.000 -0.267 0.000 1.409 458 I HN 0.056 nan 8.210 nan 0.000 0.484 459 E N 5.489 125.656 120.200 -0.055 0.000 2.076 459 E HA -0.097 4.253 4.350 0.000 0.000 0.190 459 E C -0.475 175.931 176.600 -0.324 0.000 0.979 459 E CA 1.141 57.419 56.400 -0.203 0.000 0.807 459 E CB 0.388 29.966 29.700 -0.203 0.000 0.761 459 E HN 0.508 nan 8.360 nan 0.000 0.454 460 Y N -0.489 119.831 120.300 0.033 0.000 2.409 460 Y HA 0.371 4.921 4.550 0.000 0.000 0.343 460 Y C -0.625 175.313 175.900 0.065 0.000 0.973 460 Y CA -0.989 57.095 58.100 -0.028 0.000 1.064 460 Y CB 2.116 40.484 38.460 -0.153 0.000 1.207 460 Y HN -0.280 nan 8.280 nan 0.000 0.452 461 V N 3.889 123.936 119.914 0.222 0.000 2.435 461 V HA 0.358 4.478 4.120 0.000 0.000 0.290 461 V C -0.971 175.257 176.094 0.223 0.000 1.030 461 V CA -1.262 61.251 62.300 0.355 0.000 0.881 461 V CB 0.903 32.934 31.823 0.347 0.000 0.983 461 V HN 0.604 nan 8.190 nan 0.000 0.445 462 Y N 4.774 125.205 120.300 0.218 0.000 2.330 462 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 462 Y C 0.041 176.167 175.900 0.377 0.000 1.036 462 Y CA -0.700 57.532 58.100 0.220 0.000 1.125 462 Y CB 1.401 39.874 38.460 0.022 0.000 1.194 462 Y HN 0.397 nan 8.280 nan 0.000 0.469 463 L N 4.632 126.218 121.223 0.605 0.000 2.385 463 L HA 0.662 5.002 4.340 0.000 0.000 0.273 463 L C -0.539 176.682 176.870 0.586 0.000 0.990 463 L CA -0.843 54.351 54.840 0.591 0.000 0.821 463 L CB 2.336 44.666 42.059 0.452 0.000 1.279 463 L HN 0.594 nan 8.230 nan 0.000 0.412 464 R N 2.158 122.998 120.500 0.567 0.000 2.673 464 R HA 0.765 5.105 4.340 0.000 0.000 0.281 464 R C -2.058 174.418 176.300 0.295 0.000 0.991 464 R CA -0.530 55.754 56.100 0.307 0.000 0.896 464 R CB 2.848 33.129 30.300 -0.031 0.000 1.201 464 R HN 0.425 nan 8.270 nan 0.000 0.457 465 V N 2.902 122.903 119.914 0.146 0.000 2.555 465 V HA 0.567 4.687 4.120 0.000 0.000 0.302 465 V C -1.090 174.909 176.094 -0.159 0.000 1.038 465 V CA -0.219 62.056 62.300 -0.042 0.000 0.887 465 V CB 2.326 34.059 31.823 -0.149 0.000 0.991 465 V HN 0.895 nan 8.190 nan 0.000 0.434 466 T N 5.867 120.305 114.554 -0.194 0.000 2.833 466 T HA 0.480 4.830 4.350 0.000 0.000 0.297 466 T C -0.639 173.870 174.700 -0.318 0.000 1.015 466 T CA -0.249 61.697 62.100 -0.257 0.000 0.963 466 T CB 1.180 69.954 68.868 -0.156 0.000 0.955 466 T HN 0.473 nan 8.240 nan 0.000 0.449 467 V N 4.848 124.370 119.914 -0.654 0.000 2.394 467 V HA 0.377 4.497 4.120 0.000 0.000 0.282 467 V C 0.061 175.911 176.094 -0.407 0.000 1.031 467 V CA -0.610 61.276 62.300 -0.691 0.000 0.881 467 V CB 1.325 32.182 31.823 -1.610 0.000 0.982 467 V HN 0.821 nan 8.190 nan 0.000 0.451 468 Q N 4.077 123.770 119.800 -0.177 0.000 2.907 468 Q HA 0.593 4.933 4.340 0.000 0.000 0.262 468 Q C 0.719 176.628 176.000 -0.151 0.000 0.997 468 Q CA 0.157 55.916 55.803 -0.072 0.000 0.797 468 Q CB 1.608 30.390 28.738 0.073 0.000 1.228 468 Q HN 1.003 nan 8.270 nan 0.000 0.466 469 A N 1.359 123.938 122.820 -0.401 0.000 5.078 469 A HA -0.413 3.907 4.320 0.000 0.000 0.342 469 A C 1.775 179.425 177.584 0.109 0.000 1.749 469 A CA 2.737 54.686 52.037 -0.146 0.000 0.700 469 A CB -2.240 16.647 19.000 -0.188 0.000 1.446 469 A HN 0.786 nan 8.150 nan 0.000 0.395 470 T N -1.872 112.738 114.554 0.094 0.000 2.995 470 T HA 0.340 4.690 4.350 0.000 0.000 0.269 470 T C 0.937 175.751 174.700 0.190 0.000 1.091 470 T CA 2.184 64.376 62.100 0.154 0.000 1.128 470 T CB -0.927 67.996 68.868 0.093 0.000 0.891 470 T HN 2.220 nan 8.240 nan 0.000 0.492 471 T N -0.235 114.408 114.554 0.148 0.000 2.916 471 T HA 0.682 5.032 4.350 0.000 0.000 0.292 471 T C -1.092 173.726 174.700 0.196 0.000 1.064 471 T CA -1.126 61.052 62.100 0.130 0.000 1.011 471 T CB 2.038 70.924 68.868 0.031 0.000 1.152 471 T HN 0.564 nan 8.240 nan 0.000 0.510 472 Y N -1.442 118.904 120.300 0.077 0.000 2.625 472 Y HA 0.849 5.400 4.550 0.000 0.000 0.338 472 Y C -1.150 174.799 175.900 0.082 0.000 1.123 472 Y CA -1.334 56.760 58.100 -0.009 0.000 1.046 472 Y CB 1.737 40.137 38.460 -0.101 0.000 1.299 472 Y HN 0.942 nan 8.280 nan 0.000 0.464 473 K N 1.541 122.010 120.400 0.114 0.000 2.501 473 K HA 0.505 4.825 4.320 0.000 0.000 0.252 473 K C -2.140 174.533 176.600 0.121 0.000 0.934 473 K CA -0.726 55.644 56.287 0.139 0.000 0.797 473 K CB 1.714 34.266 32.500 0.085 0.000 1.270 473 K HN 0.741 nan 8.250 nan 0.000 0.431 474 Y N 0.805 121.320 120.300 0.358 0.000 2.320 474 Y HA 0.367 4.917 4.550 0.000 0.000 0.324 474 Y C 0.440 176.519 175.900 0.298 0.000 1.190 474 Y CA 0.069 58.365 58.100 0.326 0.000 1.215 474 Y CB 1.907 40.581 38.460 0.357 0.000 1.221 474 Y HN 0.616 nan 8.280 nan 0.000 0.486 475 S N 1.268 117.267 115.700 0.498 0.000 2.651 475 S HA 0.784 5.255 4.470 0.000 0.000 0.279 475 S C -1.605 173.410 174.600 0.692 0.000 1.148 475 S CA -1.017 57.478 58.200 0.492 0.000 0.837 475 S CB 1.960 65.360 63.200 0.334 0.000 1.138 475 S HN 0.654 nan 8.310 nan 0.000 0.478 476 Y N -1.544 119.038 120.300 0.471 0.000 2.615 476 Y HA 0.887 5.437 4.550 0.000 0.000 0.341 476 Y C -0.699 175.094 175.900 -0.179 0.000 1.089 476 Y CA -0.862 57.402 58.100 0.274 0.000 1.049 476 Y CB 1.404 39.929 38.460 0.110 0.000 1.296 476 Y HN 0.916 nan 8.280 nan 0.000 0.470 477 S N 0.707 116.143 115.700 -0.441 0.000 2.537 477 S HA 0.547 5.017 4.470 0.000 0.000 0.270 477 S C -1.246 173.286 174.600 -0.113 0.000 1.142 477 S CA -0.621 57.096 58.200 -0.806 0.000 0.870 477 S CB 0.708 62.820 63.200 -1.814 0.000 1.112 477 S HN 0.606 nan 8.310 nan 0.000 0.466 478 F N 1.978 121.906 119.950 -0.038 0.000 2.746 478 F HA 0.257 4.784 4.527 0.000 0.000 0.297 478 F C 1.576 177.439 175.800 0.106 0.000 1.113 478 F CA 0.000 58.076 58.000 0.126 0.000 1.367 478 F CB 0.112 39.181 39.000 0.115 0.000 1.111 478 F HN 0.712 nan 8.300 nan 0.000 0.590 479 D N -2.647 117.763 120.400 0.017 0.000 2.498 479 D HA 0.237 4.878 4.640 0.000 0.000 0.223 479 D C 1.760 177.775 176.300 -0.476 0.000 1.125 479 D CA 0.778 54.739 54.000 -0.066 0.000 0.835 479 D CB 0.007 40.783 40.800 -0.040 0.000 1.086 479 D HN 0.152 nan 8.370 nan 0.000 0.510 480 G N 0.863 108.964 108.800 -1.164 0.000 2.157 480 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 480 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 480 G C 0.830 175.420 174.900 -0.516 0.000 0.979 480 G CA 0.885 45.090 45.100 -1.491 0.000 0.650 480 G HN 0.467 nan 8.290 nan 0.000 0.529 481 M N -2.270 117.073 119.600 -0.428 0.000 2.227 481 M HA 0.358 4.838 4.480 0.000 0.000 0.226 481 M C 0.212 176.454 176.300 -0.098 0.000 1.423 481 M CA -0.050 55.184 55.300 -0.110 0.000 1.055 481 M CB 0.258 32.819 32.600 -0.065 0.000 1.572 481 M HN -0.033 nan 8.290 nan 0.000 0.567 482 N N 1.362 119.890 118.700 -0.287 0.000 2.462 482 N HA 0.262 5.002 4.740 0.000 0.000 0.242 482 N C -1.907 173.341 175.510 -0.436 0.000 1.010 482 N CA 0.062 52.978 53.050 -0.225 0.000 0.939 482 N CB 0.715 39.100 38.487 -0.169 0.000 1.127 482 N HN 0.221 nan 8.380 nan 0.000 0.509 483 W N 2.286 123.471 121.300 -0.191 0.000 2.512 483 W HA 0.575 5.235 4.660 0.000 0.000 0.335 483 W C 0.240 176.582 176.519 -0.295 0.000 1.088 483 W CA -0.536 56.664 57.345 -0.242 0.000 1.236 483 W CB 1.138 30.515 29.460 -0.138 0.000 1.307 483 W HN 0.199 nan 8.180 nan 0.000 0.567 484 I N 3.065 123.500 120.570 -0.226 0.000 2.478 484 I HA 0.125 4.295 4.170 0.000 0.000 0.287 484 I C -0.556 175.526 176.117 -0.058 0.000 1.042 484 I CA -0.932 60.211 61.300 -0.261 0.000 1.067 484 I CB 1.330 38.991 38.000 -0.565 0.000 1.233 484 I HN 0.193 nan 8.210 nan 0.000 0.431 485 D N 6.431 126.871 120.400 0.067 0.000 2.382 485 D HA 0.292 4.932 4.640 0.000 0.000 0.245 485 D C -0.223 176.202 176.300 0.207 0.000 1.120 485 D CA 0.117 54.208 54.000 0.151 0.000 0.890 485 D CB 1.364 42.225 40.800 0.102 0.000 1.201 485 D HN 0.255 nan 8.370 nan 0.000 0.433 486 L N 4.023 125.418 121.223 0.287 0.000 2.290 486 L HA 0.224 4.564 4.340 0.000 0.000 0.284 486 L C -1.636 175.339 176.870 0.175 0.000 1.078 486 L CA -1.485 53.517 54.840 0.269 0.000 0.815 486 L CB 0.833 43.093 42.059 0.335 0.000 1.162 486 L HN 0.168 nan 8.230 nan 0.000 0.435 487 P HA 0.087 nan 4.420 nan 0.000 0.225 487 P C -0.864 176.426 177.300 -0.018 0.000 1.768 487 P CA 0.167 63.292 63.100 0.043 0.000 0.943 487 P CB -0.033 31.689 31.700 0.036 0.000 1.936 488 V N 0.223 120.106 119.914 -0.052 0.000 2.668 488 V HA 0.264 4.384 4.120 0.000 0.000 0.304 488 V C 0.116 175.958 176.094 -0.419 0.000 1.071 488 V CA -0.372 61.762 62.300 -0.278 0.000 0.894 488 V CB 2.304 33.897 31.823 -0.383 0.000 1.008 488 V HN 0.036 nan 8.190 nan 0.000 0.425 489 T N 5.512 119.800 114.554 -0.442 0.000 2.767 489 T HA 0.677 5.027 4.350 0.000 0.000 0.288 489 T C -0.533 173.802 174.700 -0.609 0.000 0.963 489 T CA 0.046 61.922 62.100 -0.374 0.000 1.019 489 T CB 0.378 69.132 68.868 -0.189 0.000 0.923 489 T HN 0.293 nan 8.240 nan 0.000 0.468 490 F N 1.409 121.139 119.950 -0.367 0.000 2.440 490 F HA 0.418 4.945 4.527 0.000 0.000 0.328 490 F C 1.032 176.567 175.800 -0.441 0.000 1.070 490 F CA -1.101 56.578 58.000 -0.536 0.000 1.011 490 F CB 1.156 39.526 39.000 -1.050 0.000 1.226 490 F HN 0.430 nan 8.300 nan 0.000 0.491 491 E N 0.456 120.623 120.200 -0.056 0.000 2.133 491 E HA 0.228 4.578 4.350 0.000 0.000 0.274 491 E C 0.024 176.716 176.600 0.154 0.000 0.930 491 E CA -0.263 56.162 56.400 0.042 0.000 0.770 491 E CB 1.560 31.258 29.700 -0.002 0.000 1.104 491 E HN 0.582 nan 8.360 nan 0.000 0.403 492 S N 1.872 117.795 115.700 0.372 0.000 2.423 492 S HA -0.204 4.267 4.470 0.000 0.000 0.231 492 S C 1.744 176.448 174.600 0.173 0.000 1.014 492 S CA 1.007 59.478 58.200 0.453 0.000 0.965 492 S CB -0.351 63.207 63.200 0.596 0.000 0.785 492 S HN 0.696 nan 8.310 nan 0.000 0.495 493 Y N 1.923 122.221 120.300 -0.004 0.000 2.384 493 Y HA 0.046 4.596 4.550 0.000 0.000 0.289 493 Y C 1.544 177.230 175.900 -0.356 0.000 1.152 493 Y CA 0.884 58.881 58.100 -0.172 0.000 1.258 493 Y CB -0.484 37.699 38.460 -0.462 0.000 0.979 493 Y HN 0.050 nan 8.280 nan 0.000 0.549 494 K N -0.039 119.782 120.400 -0.964 0.000 2.432 494 K HA 0.053 4.373 4.320 0.000 0.000 0.196 494 K C 0.120 176.507 176.600 -0.356 0.000 1.038 494 K CA 0.267 55.920 56.287 -1.056 0.000 0.986 494 K CB 0.102 32.026 32.500 -0.961 0.000 0.782 494 K HN 0.234 nan 8.250 nan 0.000 0.485 495 L N 1.090 122.184 121.223 -0.215 0.000 3.034 495 L HA 0.136 4.477 4.340 0.000 0.000 0.245 495 L C -0.051 176.739 176.870 -0.134 0.000 1.295 495 L CA 0.019 54.768 54.840 -0.151 0.000 1.068 495 L CB -0.172 41.741 42.059 -0.243 0.000 1.426 495 L HN -0.054 nan 8.230 nan 0.000 0.531 496 S N -3.735 111.859 115.700 -0.177 0.000 2.566 496 S HA 0.466 4.936 4.470 0.000 0.000 0.298 496 S C 0.617 175.064 174.600 -0.256 0.000 1.083 496 S CA -0.704 57.471 58.200 -0.042 0.000 0.978 496 S CB 2.035 65.381 63.200 0.244 0.000 1.073 496 S HN 0.092 nan 8.310 nan 0.000 0.491 497 D N 1.705 122.061 120.400 -0.073 0.000 2.133 497 D HA -0.135 4.505 4.640 0.000 0.000 0.192 497 D C 0.993 177.267 176.300 -0.044 0.000 1.001 497 D CA 2.119 56.068 54.000 -0.086 0.000 0.844 497 D CB -0.491 40.344 40.800 0.058 0.000 0.944 497 D HN 0.807 nan 8.370 nan 0.000 0.447 498 D N -1.316 119.164 120.400 0.134 0.000 2.269 498 D HA -0.121 4.519 4.640 0.000 0.000 0.208 498 D C 1.543 178.063 176.300 0.367 0.000 0.963 498 D CA 0.328 54.452 54.000 0.207 0.000 0.864 498 D CB -0.156 40.747 40.800 0.172 0.000 0.936 498 D HN 0.250 nan 8.370 nan 0.000 0.505 499 Y N 1.141 121.621 120.300 0.301 0.000 2.457 499 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 499 Y C 0.293 176.288 175.900 0.159 0.000 1.125 499 Y CA 0.165 58.444 58.100 0.299 0.000 1.254 499 Y CB 0.193 38.734 38.460 0.135 0.000 1.012 499 Y HN -0.186 nan 8.280 nan 0.000 0.555 500 I N 2.272 122.813 120.570 -0.048 0.000 2.533 500 I HA -0.008 4.162 4.170 0.000 0.000 0.284 500 I C 0.993 177.113 176.117 0.005 0.000 1.109 500 I CA -0.005 61.234 61.300 -0.102 0.000 1.412 500 I CB 1.051 38.892 38.000 -0.264 0.000 1.396 500 I HN 0.114 nan 8.210 nan 0.000 0.543 501 K N 3.469 123.976 120.400 0.179 0.000 2.366 501 K HA -0.032 4.288 4.320 0.000 0.000 0.198 501 K C 1.779 178.384 176.600 0.009 0.000 1.044 501 K CA 0.717 57.011 56.287 0.013 0.000 0.973 501 K CB -0.230 32.202 32.500 -0.113 0.000 0.767 501 K HN 0.733 nan 8.250 nan 0.000 0.475 502 S N 0.366 116.068 115.700 0.004 0.000 2.481 502 S HA -0.034 4.436 4.470 0.000 0.000 0.231 502 S C 0.924 175.507 174.600 -0.027 0.000 0.996 502 S CA 0.492 58.687 58.200 -0.008 0.000 0.942 502 S CB 0.020 63.206 63.200 -0.022 0.000 0.768 502 S HN 0.220 nan 8.310 nan 0.000 0.520 503 R N -0.090 120.367 120.500 -0.071 0.000 3.769 503 R HA -0.167 4.173 4.340 0.000 0.000 0.443 503 R C 0.512 176.621 176.300 -0.319 0.000 0.647 503 R CA 1.210 57.250 56.100 -0.099 0.000 1.563 503 R CB -2.231 28.085 30.300 0.027 0.000 2.174 503 R HN 0.632 nan 8.270 nan 0.000 0.403 504 A N 0.454 123.079 122.820 -0.326 0.000 3.004 504 A HA 0.685 5.005 4.320 0.000 0.000 0.286 504 A C 0.072 177.221 177.584 -0.725 0.000 1.632 504 A CA 0.542 52.214 52.037 -0.607 0.000 1.339 504 A CB -0.013 18.898 19.000 -0.148 0.000 1.136 504 A HN 0.465 nan 8.150 nan 0.000 0.577 505 A N 1.417 123.546 122.820 -1.151 0.000 2.855 505 A HA 0.656 4.976 4.320 0.000 0.000 0.313 505 A C -0.672 176.570 177.584 -0.570 0.000 1.173 505 A CA -0.281 51.428 52.037 -0.547 0.000 0.753 505 A CB 0.069 18.891 19.000 -0.297 0.000 1.200 505 A HN 0.520 nan 8.150 nan 0.000 0.442 506 F N 0.688 120.396 119.950 -0.404 0.000 2.735 506 F HA 0.152 4.680 4.527 0.000 0.000 0.308 506 F C 1.711 177.010 175.800 -0.836 0.000 1.112 506 F CA 0.482 58.035 58.000 -0.745 0.000 1.235 506 F CB 0.178 38.327 39.000 -1.418 0.000 1.027 506 F HN 0.520 nan 8.300 nan 0.000 0.528 507 T N -2.328 111.896 114.554 -0.548 0.000 2.589 507 T HA 0.823 5.173 4.350 0.000 0.000 0.178 507 T C 0.799 175.069 174.700 -0.717 0.000 0.708 507 T CA 0.156 61.614 62.100 -1.069 0.000 1.734 507 T CB 0.447 68.652 68.868 -1.105 0.000 2.792 507 T HN 0.227 nan 8.240 nan 0.000 0.406 508 G N -0.069 108.318 108.800 -0.687 0.000 2.339 508 G HA2 0.545 4.505 3.960 0.000 0.000 0.302 508 G HA3 0.545 4.505 3.960 0.000 0.000 0.302 508 G C -1.071 173.711 174.900 -0.198 0.000 1.425 508 G CA -0.510 44.480 45.100 -0.183 0.000 0.899 508 G HN 0.918 nan 8.290 nan 0.000 0.619 509 A N -0.424 122.293 122.820 -0.171 0.000 2.425 509 A HA 0.769 5.089 4.320 0.000 0.000 0.249 509 A C -0.699 176.719 177.584 -0.278 0.000 1.084 509 A CA 0.250 52.042 52.037 -0.408 0.000 0.781 509 A CB 0.067 18.242 19.000 -1.374 0.000 1.019 509 A HN 0.910 nan 8.150 nan 0.000 0.490 510 F N 0.446 120.297 119.950 -0.164 0.000 2.577 510 F HA 0.580 5.107 4.527 0.000 0.000 0.318 510 F C 0.065 176.087 175.800 0.370 0.000 1.065 510 F CA -0.665 57.358 58.000 0.038 0.000 0.929 510 F CB 2.431 41.371 39.000 -0.100 0.000 1.237 510 F HN 0.450 nan 8.300 nan 0.000 0.468 511 V N 1.975 122.235 119.914 0.577 0.000 2.588 511 V HA 0.975 5.095 4.120 0.000 0.000 0.304 511 V C -0.633 175.762 176.094 0.502 0.000 1.042 511 V CA 0.088 62.790 62.300 0.671 0.000 0.877 511 V CB 1.269 33.542 31.823 0.751 0.000 0.996 511 V HN 0.911 nan 8.190 nan 0.000 0.425 512 G N 5.194 114.314 108.800 0.533 0.000 2.619 512 G HA2 0.549 4.509 3.960 0.000 0.000 0.305 512 G HA3 0.549 4.509 3.960 0.000 0.000 0.305 512 G C -1.707 173.412 174.900 0.364 0.000 1.330 512 G CA -0.989 44.246 45.100 0.225 0.000 0.789 512 G HN 0.722 nan 8.290 nan 0.000 0.487 513 M N 1.189 120.807 119.600 0.030 0.000 2.294 513 M HA 0.479 4.960 4.480 0.000 0.000 0.335 513 M C -0.795 175.533 176.300 0.046 0.000 1.079 513 M CA -0.765 54.436 55.300 -0.164 0.000 0.982 513 M CB 2.218 34.181 32.600 -1.061 0.000 1.651 513 M HN 0.608 nan 8.290 nan 0.000 0.437 514 H N 1.362 120.446 119.070 0.025 0.000 2.806 514 H HA 0.584 5.140 4.556 0.000 0.000 0.367 514 H C -1.938 173.391 175.328 0.001 0.000 1.136 514 H CA -0.683 55.360 56.048 -0.008 0.000 1.178 514 H CB 2.262 31.857 29.762 -0.279 0.000 1.718 514 H HN 0.887 nan 8.280 nan 0.000 0.540 515 C N 5.787 124.963 119.300 -0.207 0.000 2.535 515 C HA 0.587 5.047 4.460 0.000 0.000 0.319 515 C C -0.619 174.291 174.990 -0.134 0.000 1.171 515 C CA -0.653 58.294 59.018 -0.119 0.000 1.394 515 C CB 0.673 28.337 27.740 -0.126 0.000 1.990 515 C HN 0.993 nan 8.230 nan 0.000 0.466 516 R N 3.546 124.069 120.500 0.039 0.000 2.514 516 R HA 0.591 4.931 4.340 0.000 0.000 0.301 516 R C -1.398 174.958 176.300 0.092 0.000 0.962 516 R CA -0.105 56.047 56.100 0.086 0.000 0.882 516 R CB 1.226 31.619 30.300 0.156 0.000 1.143 516 R HN 0.754 nan 8.270 nan 0.000 0.452 517 D N 3.294 123.740 120.400 0.076 0.000 2.404 517 D HA 0.231 4.871 4.640 0.000 0.000 0.267 517 D C 0.600 176.925 176.300 0.042 0.000 1.194 517 D CA -0.386 53.660 54.000 0.076 0.000 0.910 517 D CB 1.287 42.138 40.800 0.085 0.000 1.090 517 D HN 0.817 nan 8.370 nan 0.000 0.511 518 G N 1.196 110.020 108.800 0.041 0.000 2.559 518 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 518 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 518 G C 1.335 176.228 174.900 -0.011 0.000 1.126 518 G CA 0.941 46.056 45.100 0.025 0.000 0.778 518 G HN 0.475 nan 8.290 nan 0.000 0.543 519 S N -0.661 115.016 115.700 -0.038 0.000 2.496 519 S HA 0.326 4.796 4.470 0.000 0.000 0.224 519 S C 1.849 176.418 174.600 -0.051 0.000 0.996 519 S CA 1.020 59.177 58.200 -0.072 0.000 0.927 519 S CB -0.131 62.992 63.200 -0.129 0.000 0.774 519 S HN 1.450 nan 8.310 nan 0.000 0.524 520 G N 1.171 109.955 108.800 -0.026 0.000 2.160 520 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 520 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 520 G C 0.284 175.173 174.900 -0.019 0.000 1.022 520 G CA 0.388 45.477 45.100 -0.018 0.000 0.741 520 G HN 0.595 nan 8.290 nan 0.000 0.508 521 Q N -0.435 119.355 119.800 -0.017 0.000 2.280 521 Q HA 0.248 4.588 4.340 0.000 0.000 0.201 521 Q C 1.308 177.328 176.000 0.035 0.000 0.890 521 Q CA 0.214 56.007 55.803 -0.017 0.000 0.947 521 Q CB 0.099 28.803 28.738 -0.056 0.000 1.081 521 Q HN 0.677 nan 8.270 nan 0.000 0.502 522 N N 1.449 120.192 118.700 0.071 0.000 2.725 522 N HA -0.183 4.557 4.740 0.000 0.000 0.249 522 N C -0.615 175.082 175.510 0.311 0.000 1.103 522 N CA -0.232 52.920 53.050 0.170 0.000 0.707 522 N CB -0.424 38.123 38.487 0.099 0.000 1.043 522 N HN 0.259 nan 8.380 nan 0.000 0.553 523 N N 0.568 119.378 118.700 0.183 0.000 2.482 523 N HA 0.205 4.945 4.740 0.000 0.000 0.260 523 N C -0.676 174.963 175.510 0.215 0.000 1.236 523 N CA 0.554 53.670 53.050 0.110 0.000 0.938 523 N CB 0.394 38.878 38.487 -0.005 0.000 1.128 523 N HN 0.320 nan 8.380 nan 0.000 0.448 524 Y N -1.228 119.147 120.300 0.126 0.000 2.588 524 Y HA 0.805 5.355 4.550 0.000 0.000 0.343 524 Y C -1.207 174.732 175.900 0.065 0.000 1.065 524 Y CA -1.611 56.459 58.100 -0.050 0.000 1.038 524 Y CB 0.706 38.870 38.460 -0.494 0.000 1.297 524 Y HN 0.469 nan 8.280 nan 0.000 0.467 525 A N 1.481 124.341 122.820 0.067 0.000 2.355 525 A HA 0.620 4.940 4.320 0.000 0.000 0.317 525 A C -1.574 175.940 177.584 -0.117 0.000 1.094 525 A CA -0.749 51.218 52.037 -0.118 0.000 0.764 525 A CB 0.768 19.429 19.000 -0.566 0.000 1.230 525 A HN 0.714 nan 8.150 nan 0.000 0.448 526 D N 1.721 122.045 120.400 -0.127 0.000 2.329 526 D HA 0.455 5.095 4.640 0.000 0.000 0.232 526 D C -1.214 175.085 176.300 -0.002 0.000 1.088 526 D CA 0.491 54.504 54.000 0.021 0.000 0.835 526 D CB 0.758 41.592 40.800 0.056 0.000 1.078 526 D HN 0.321 nan 8.370 nan 0.000 0.495 527 F N 1.542 121.619 119.950 0.211 0.000 2.371 527 F HA 0.112 4.639 4.527 0.000 0.000 0.363 527 F C 1.649 177.616 175.800 0.279 0.000 1.122 527 F CA -0.735 57.395 58.000 0.216 0.000 1.129 527 F CB 1.341 40.423 39.000 0.138 0.000 1.173 527 F HN 0.181 nan 8.300 nan 0.000 0.489 528 D N 2.744 123.279 120.400 0.225 0.000 2.144 528 D HA -0.120 4.520 4.640 0.000 0.000 0.200 528 D C -0.217 176.212 176.300 0.214 0.000 0.978 528 D CA 1.668 55.594 54.000 -0.123 0.000 0.833 528 D CB 0.209 40.829 40.800 -0.299 0.000 0.961 528 D HN 0.451 nan 8.370 nan 0.000 0.470 529 Y N -3.229 117.219 120.300 0.247 0.000 2.705 529 Y HA 0.538 5.088 4.550 0.000 0.000 0.332 529 Y C -1.814 174.209 175.900 0.205 0.000 1.221 529 Y CA -1.954 56.150 58.100 0.006 0.000 1.059 529 Y CB 0.686 39.120 38.460 -0.044 0.000 1.298 529 Y HN -0.196 nan 8.280 nan 0.000 0.459 530 F N 2.956 122.946 119.950 0.066 0.000 2.579 530 F HA 0.634 5.162 4.527 0.000 0.000 0.325 530 F C -2.066 173.943 175.800 0.349 0.000 1.162 530 F CA -1.049 57.132 58.000 0.301 0.000 0.946 530 F CB 1.555 40.813 39.000 0.430 0.000 1.211 530 F HN 0.681 nan 8.300 nan 0.000 0.447 531 L N 8.034 129.213 121.223 -0.073 0.000 2.282 531 L HA 0.513 4.853 4.340 0.000 0.000 0.288 531 L C -2.139 174.637 176.870 -0.157 0.000 1.033 531 L CA -0.881 53.953 54.840 -0.010 0.000 0.807 531 L CB 0.976 43.083 42.059 0.079 0.000 1.209 531 L HN 0.616 nan 8.230 nan 0.000 0.423 532 Y N 5.184 125.458 120.300 -0.045 0.000 2.346 532 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 532 Y C -1.065 174.862 175.900 0.046 0.000 0.985 532 Y CA -0.652 57.435 58.100 -0.021 0.000 1.112 532 Y CB 1.084 39.549 38.460 0.009 0.000 1.170 532 Y HN 0.739 nan 8.280 nan 0.000 0.447 533 K N 5.972 126.051 120.400 -0.535 0.000 2.565 533 K HA 0.225 4.545 4.320 0.000 0.000 0.249 533 K C -1.113 175.188 176.600 -0.499 0.000 0.958 533 K CA -0.616 55.434 56.287 -0.395 0.000 0.806 533 K CB 1.477 33.854 32.500 -0.206 0.000 1.194 533 K HN 0.879 nan 8.250 nan 0.000 0.434 534 E N 4.757 124.643 120.200 -0.523 0.000 2.415 534 E HA 0.087 4.437 4.350 0.000 0.000 0.262 534 E C -0.750 175.713 176.600 -0.227 0.000 1.038 534 E CA -0.048 56.080 56.400 -0.453 0.000 0.921 534 E CB 0.644 29.947 29.700 -0.662 0.000 0.950 534 E HN 0.458 nan 8.360 nan 0.000 0.438 535 L N 0.000 121.151 121.223 -0.120 0.000 2.949 535 L HA 0.000 4.340 4.340 0.000 0.000 0.249 535 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 535 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502