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 2e37_1_F DATA FIRST_RESID 2 DATA SEQUENCE KVGIVGSGXV GSATAYALAL LGVAREVVLV DLDRKLAQAH AEDILHATPF DATA SEQUENCE AHPVWVRAGS YGDLEGARAV VLAAGVAQRP GETRLQLLDR NAQVFAQVVP DATA SEQUENCE RVLEAAPEAV LLVATNPVDV XTQVAYRLSG LPPGRVVGSG TILDTARFRA DATA SEQUENCE LLAEYLRVAP QSVHAYVLGE HGDSEVLVWS SAQVGGVPLL EFAEARXXAL DATA SEQUENCE SPEDRARIDE GVRRAAYRII EGKGATYYGI GAGLARLVRA ILTDEKGVYT DATA SEQUENCE VSAFTPEVEG VLEVSLSLPR ILGAGGVEGT VYPSLSPEER EALRRSAEIL DATA SEQUENCE KEAAFALGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.584 176.600 -0.026 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 V N 1.182 121.071 119.914 -0.041 0.000 2.735 3 V HA 0.914 5.034 4.120 0.000 0.000 0.310 3 V C -0.474 175.584 176.094 -0.060 0.000 1.061 3 V CA 0.195 62.469 62.300 -0.044 0.000 0.913 3 V CB 1.747 33.547 31.823 -0.039 0.000 1.005 3 V HN 0.995 nan 8.190 nan 0.000 0.428 4 G N 5.267 114.034 108.800 -0.055 0.000 2.417 4 G HA2 0.750 4.710 3.960 0.000 0.000 0.334 4 G HA3 0.750 4.710 3.960 0.000 0.000 0.334 4 G C -1.181 173.684 174.900 -0.058 0.000 1.150 4 G CA -0.724 44.337 45.100 -0.063 0.000 0.923 4 G HN 0.839 nan 8.290 nan 0.000 0.485 5 I N 1.058 121.587 120.570 -0.069 0.000 2.500 5 I HA 0.221 4.391 4.170 0.000 0.000 0.286 5 I C -0.767 175.307 176.117 -0.072 0.000 1.063 5 I CA -0.853 60.409 61.300 -0.063 0.000 1.062 5 I CB 2.428 40.390 38.000 -0.064 0.000 1.223 5 I HN 0.066 nan 8.210 nan 0.000 0.435 6 V N 5.015 124.895 119.914 -0.057 0.000 2.333 6 V HA 0.820 4.940 4.120 0.000 0.000 0.274 6 V C 0.466 176.537 176.094 -0.038 0.000 1.028 6 V CA -0.354 61.911 62.300 -0.058 0.000 0.851 6 V CB 0.946 32.762 31.823 -0.012 0.000 1.000 6 V HN 1.053 nan 8.190 nan 0.000 0.456 7 G N 3.445 112.217 108.800 -0.047 0.000 3.353 7 G HA2 -0.096 3.864 3.960 0.000 0.000 0.682 7 G HA3 -0.096 3.864 3.960 0.000 0.000 0.682 7 G C -0.125 174.751 174.900 -0.040 0.000 1.192 7 G CA -0.373 44.712 45.100 -0.024 0.000 1.111 7 G HN 0.606 nan 8.290 nan 0.000 0.493 8 S N 1.198 116.882 115.700 -0.028 0.000 2.582 8 S HA 0.498 4.968 4.470 0.000 0.000 0.249 8 S C 1.397 175.999 174.600 0.003 0.000 1.072 8 S CA 0.287 58.479 58.200 -0.013 0.000 1.115 8 S CB 0.251 63.495 63.200 0.073 0.000 0.790 8 S HN 1.266 nan 8.310 nan 0.000 0.459 12 G N 1.079 109.831 108.800 -0.081 0.000 2.418 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 12 G C 1.750 176.563 174.900 -0.145 0.000 1.158 12 G CA 1.908 46.954 45.100 -0.090 0.000 0.771 12 G HN 0.753 nan 8.290 nan 0.000 0.545 13 S N 1.227 116.752 115.700 -0.292 0.000 2.371 13 S HA 0.201 4.671 4.470 0.000 0.000 0.224 13 S C 2.645 177.146 174.600 -0.165 0.000 1.029 13 S CA 1.409 59.358 58.200 -0.419 0.000 0.978 13 S CB -0.537 61.971 63.200 -1.154 0.000 0.833 13 S HN 0.573 nan 8.310 nan 0.000 0.466 14 A N 1.947 124.712 122.820 -0.093 0.000 1.908 14 A HA -0.066 4.254 4.320 0.000 0.000 0.218 14 A C 2.423 180.106 177.584 0.165 0.000 1.181 14 A CA 2.253 54.371 52.037 0.134 0.000 0.627 14 A CB -1.785 17.343 19.000 0.213 0.000 0.818 14 A HN 0.600 nan 8.150 nan 0.000 0.445 15 T N 0.355 114.952 114.554 0.073 0.000 2.708 15 T HA -0.039 4.311 4.350 0.000 0.000 0.266 15 T C 2.230 176.965 174.700 0.057 0.000 1.037 15 T CA 1.674 63.808 62.100 0.057 0.000 1.146 15 T CB -0.515 68.362 68.868 0.015 0.000 0.865 15 T HN 0.623 nan 8.240 nan 0.000 0.435 16 A N 0.581 123.424 122.820 0.039 0.000 1.902 16 A HA -0.120 4.200 4.320 0.000 0.000 0.217 16 A C 2.130 179.798 177.584 0.140 0.000 1.181 16 A CA 1.530 53.596 52.037 0.049 0.000 0.623 16 A CB -1.009 17.996 19.000 0.008 0.000 0.818 16 A HN 0.554 nan 8.150 nan 0.000 0.443 17 Y N 0.592 120.905 120.300 0.020 0.000 2.242 17 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 17 Y C 2.618 178.561 175.900 0.072 0.000 1.137 17 Y CA 0.764 58.902 58.100 0.063 0.000 1.181 17 Y CB -0.615 37.901 38.460 0.093 0.000 0.989 17 Y HN 0.313 nan 8.280 nan 0.000 0.527 18 A N 0.115 122.993 122.820 0.097 0.000 1.873 18 A HA -0.133 4.187 4.320 0.000 0.000 0.215 18 A C 2.335 179.900 177.584 -0.032 0.000 1.186 18 A CA 1.668 53.697 52.037 -0.014 0.000 0.616 18 A CB -1.143 17.882 19.000 0.041 0.000 0.823 18 A HN 0.492 nan 8.150 nan 0.000 0.442 19 L N -0.632 120.592 121.223 0.002 0.000 2.043 19 L HA -0.260 4.080 4.340 0.000 0.000 0.212 19 L C 3.102 179.964 176.870 -0.013 0.000 1.075 19 L CA 1.255 56.087 54.840 -0.014 0.000 0.752 19 L CB -0.567 41.490 42.059 -0.003 0.000 0.891 19 L HN 0.462 nan 8.230 nan 0.000 0.432 20 A N 0.024 122.857 122.820 0.022 0.000 1.873 20 A HA -0.141 4.179 4.320 0.000 0.000 0.215 20 A C 2.208 179.819 177.584 0.046 0.000 1.186 20 A CA 1.344 53.415 52.037 0.057 0.000 0.616 20 A CB -0.724 18.349 19.000 0.122 0.000 0.823 20 A HN 0.365 nan 8.150 nan 0.000 0.442 21 L N -0.715 120.477 121.223 -0.052 0.000 2.191 21 L HA -0.096 4.244 4.340 0.000 0.000 0.212 21 L C 1.998 178.903 176.870 0.059 0.000 1.103 21 L CA 0.719 55.538 54.840 -0.037 0.000 0.769 21 L CB -0.333 41.575 42.059 -0.251 0.000 0.908 21 L HN 0.363 nan 8.230 nan 0.000 0.438 22 L N -0.925 120.265 121.223 -0.054 0.000 2.554 22 L HA 0.246 4.586 4.340 0.000 0.000 0.225 22 L C 1.264 177.889 176.870 -0.409 0.000 1.104 22 L CA 0.325 55.078 54.840 -0.144 0.000 0.866 22 L CB -0.233 41.767 42.059 -0.098 0.000 1.047 22 L HN 0.364 nan 8.230 nan 0.000 0.468 23 G N 0.683 109.269 108.800 -0.356 0.000 2.272 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 23 G C 0.615 175.380 174.900 -0.225 0.000 1.067 23 G CA 0.361 45.218 45.100 -0.404 0.000 0.902 23 G HN 0.101 nan 8.290 nan 0.000 0.500 24 V N -0.333 119.504 119.914 -0.128 0.000 2.255 24 V HA 0.330 4.450 4.120 0.000 0.000 0.243 24 V C 2.019 178.085 176.094 -0.047 0.000 1.038 24 V CA 2.510 64.761 62.300 -0.081 0.000 1.008 24 V CB -0.589 31.198 31.823 -0.060 0.000 0.645 24 V HN 1.366 nan 8.190 nan 0.000 0.449 25 A N -0.912 121.891 122.820 -0.027 0.000 2.322 25 A HA 0.613 4.933 4.320 0.000 0.000 0.327 25 A C 0.879 178.477 177.584 0.024 0.000 1.134 25 A CA -0.595 51.440 52.037 -0.004 0.000 0.831 25 A CB 1.076 20.072 19.000 -0.007 0.000 1.288 25 A HN 0.258 nan 8.150 nan 0.000 0.472 26 R N -0.358 120.170 120.500 0.045 0.000 2.200 26 R HA 0.078 4.418 4.340 0.000 0.000 0.208 26 R C 0.130 176.511 176.300 0.135 0.000 1.033 26 R CA 1.223 57.376 56.100 0.089 0.000 1.000 26 R CB 0.306 30.659 30.300 0.089 0.000 0.906 26 R HN 0.785 nan 8.270 nan 0.000 0.462 27 E N 0.501 120.750 120.200 0.082 0.000 2.274 27 E HA 0.244 4.594 4.350 0.000 0.000 0.269 27 E C -1.646 174.916 176.600 -0.065 0.000 0.891 27 E CA -0.518 55.905 56.400 0.038 0.000 0.784 27 E CB 1.871 31.609 29.700 0.065 0.000 1.225 27 E HN -0.192 nan 8.360 nan 0.000 0.412 28 V N 4.569 124.413 119.914 -0.116 0.000 2.448 28 V HA 0.393 4.513 4.120 0.000 0.000 0.295 28 V C -0.454 175.517 176.094 -0.205 0.000 1.025 28 V CA -0.765 61.462 62.300 -0.122 0.000 0.859 28 V CB 1.675 33.461 31.823 -0.061 0.000 0.988 28 V HN 0.547 nan 8.190 nan 0.000 0.431 29 V N 6.563 126.366 119.914 -0.184 0.000 2.357 29 V HA 0.438 4.558 4.120 0.000 0.000 0.284 29 V C -0.122 175.880 176.094 -0.153 0.000 1.018 29 V CA -0.477 61.696 62.300 -0.212 0.000 0.841 29 V CB 1.613 33.308 31.823 -0.214 0.000 0.991 29 V HN 0.637 nan 8.190 nan 0.000 0.437 30 L N 5.682 126.819 121.223 -0.145 0.000 2.276 30 L HA 0.553 4.893 4.340 0.000 0.000 0.286 30 L C -0.480 176.308 176.870 -0.137 0.000 1.061 30 L CA -0.410 54.360 54.840 -0.116 0.000 0.807 30 L CB 1.600 43.610 42.059 -0.081 0.000 1.177 30 L HN 0.376 nan 8.230 nan 0.000 0.429 31 V N 2.853 122.674 119.914 -0.156 0.000 2.495 31 V HA 0.555 4.675 4.120 0.000 0.000 0.298 31 V C -0.526 175.449 176.094 -0.197 0.000 1.031 31 V CA -0.540 61.622 62.300 -0.230 0.000 0.871 31 V CB 1.944 33.554 31.823 -0.355 0.000 0.988 31 V HN 0.709 nan 8.190 nan 0.000 0.432 32 D N 2.549 122.836 120.400 -0.188 0.000 2.769 32 D HA 0.288 4.928 4.640 0.000 0.000 0.219 32 D C 0.540 176.773 176.300 -0.112 0.000 1.245 32 D CA -0.546 53.381 54.000 -0.122 0.000 0.801 32 D CB 2.364 43.125 40.800 -0.064 0.000 1.598 32 D HN 0.294 nan 8.370 nan 0.000 0.485 33 L N 0.898 122.077 121.223 -0.074 0.000 2.042 33 L HA -0.106 4.234 4.340 0.000 0.000 0.210 33 L C 1.309 178.154 176.870 -0.041 0.000 1.076 33 L CA 1.047 55.859 54.840 -0.046 0.000 0.749 33 L CB -0.157 41.896 42.059 -0.010 0.000 0.893 33 L HN 0.380 nan 8.230 nan 0.000 0.432 34 D N 0.234 120.612 120.400 -0.037 0.000 2.545 34 D HA -0.012 4.628 4.640 0.000 0.000 0.227 34 D C 1.388 177.661 176.300 -0.045 0.000 1.150 34 D CA 0.075 54.054 54.000 -0.035 0.000 1.046 34 D CB 0.557 41.339 40.800 -0.030 0.000 1.098 34 D HN -0.042 nan 8.370 nan 0.000 0.502 35 R N 1.670 122.141 120.500 -0.048 0.000 2.133 35 R HA -0.152 4.188 4.340 0.000 0.000 0.247 35 R C 1.957 178.228 176.300 -0.050 0.000 1.151 35 R CA 1.327 57.395 56.100 -0.053 0.000 0.971 35 R CB 0.179 30.450 30.300 -0.047 0.000 0.866 35 R HN 0.198 nan 8.270 nan 0.000 0.447 36 K N -0.204 120.167 120.400 -0.048 0.000 2.097 36 K HA -0.144 4.176 4.320 0.000 0.000 0.206 36 K C 1.883 178.439 176.600 -0.073 0.000 1.049 36 K CA 1.007 57.261 56.287 -0.054 0.000 0.933 36 K CB -0.260 32.210 32.500 -0.050 0.000 0.717 36 K HN 0.153 nan 8.250 nan 0.000 0.442 37 L N 0.990 122.169 121.223 -0.072 0.000 2.027 37 L HA -0.077 4.263 4.340 0.000 0.000 0.206 37 L C 2.197 179.029 176.870 -0.063 0.000 1.074 37 L CA 1.820 56.601 54.840 -0.099 0.000 0.745 37 L CB -0.796 41.229 42.059 -0.058 0.000 0.898 37 L HN 0.084 nan 8.230 nan 0.000 0.433 38 A N -0.882 121.928 122.820 -0.017 0.000 1.865 38 A HA -0.282 4.038 4.320 0.000 0.000 0.217 38 A C 2.145 179.729 177.584 -0.001 0.000 1.191 38 A CA 1.972 54.015 52.037 0.010 0.000 0.623 38 A CB -0.715 18.262 19.000 -0.038 0.000 0.826 38 A HN 0.658 nan 8.150 nan 0.000 0.444 39 Q N -0.673 119.106 119.800 -0.036 0.000 2.135 39 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 39 Q C 2.328 178.301 176.000 -0.045 0.000 0.981 39 Q CA 1.411 57.191 55.803 -0.038 0.000 0.856 39 Q CB -0.408 28.306 28.738 -0.041 0.000 0.902 39 Q HN 0.698 nan 8.270 nan 0.000 0.425 40 A N 0.486 123.257 122.820 -0.082 0.000 1.968 40 A HA -0.174 4.146 4.320 0.000 0.000 0.217 40 A C 1.722 179.236 177.584 -0.116 0.000 1.169 40 A CA 1.096 53.059 52.037 -0.125 0.000 0.638 40 A CB -0.435 18.451 19.000 -0.190 0.000 0.812 40 A HN 0.303 nan 8.150 nan 0.000 0.446 41 H N -0.325 118.707 119.070 -0.064 0.000 2.363 41 H HA 0.076 4.632 4.556 0.000 0.000 0.301 41 H C 2.522 177.820 175.328 -0.049 0.000 1.074 41 H CA 1.239 57.247 56.048 -0.066 0.000 1.354 41 H CB -0.392 29.326 29.762 -0.073 0.000 1.397 41 H HN 0.480 nan 8.280 nan 0.000 0.516 42 A N 0.641 123.513 122.820 0.087 0.000 1.930 42 A HA -0.144 4.176 4.320 0.000 0.000 0.217 42 A C 2.325 179.924 177.584 0.026 0.000 1.175 42 A CA 1.527 53.586 52.037 0.037 0.000 0.627 42 A CB -0.267 18.730 19.000 -0.006 0.000 0.815 42 A HN 0.422 nan 8.150 nan 0.000 0.443 43 E N -0.828 119.364 120.200 -0.014 0.000 2.158 43 E HA -0.162 4.188 4.350 0.000 0.000 0.191 43 E C 1.421 177.956 176.600 -0.109 0.000 0.982 43 E CA 0.793 57.146 56.400 -0.079 0.000 0.823 43 E CB -0.028 29.598 29.700 -0.123 0.000 0.766 43 E HN 0.564 nan 8.360 nan 0.000 0.468 44 D N 0.486 120.870 120.400 -0.027 0.000 2.117 44 D HA -0.109 4.531 4.640 0.000 0.000 0.198 44 D C 1.823 178.193 176.300 0.116 0.000 0.982 44 D CA 0.884 54.908 54.000 0.040 0.000 0.828 44 D CB 0.013 40.834 40.800 0.036 0.000 0.967 44 D HN 0.165 nan 8.370 nan 0.000 0.464 45 I N 0.073 120.710 120.570 0.111 0.000 2.286 45 I HA -0.164 4.006 4.170 0.000 0.000 0.245 45 I C 2.452 178.704 176.117 0.226 0.000 1.104 45 I CA 0.345 61.763 61.300 0.197 0.000 1.397 45 I CB -0.082 38.035 38.000 0.194 0.000 1.072 45 I HN 0.078 nan 8.210 nan 0.000 0.417 46 L N 0.162 121.478 121.223 0.155 0.000 2.261 46 L HA -0.264 4.076 4.340 0.000 0.000 0.216 46 L C 2.508 179.515 176.870 0.228 0.000 1.114 46 L CA 1.180 56.116 54.840 0.161 0.000 0.777 46 L CB -0.600 41.521 42.059 0.103 0.000 0.910 46 L HN 0.384 nan 8.230 nan 0.000 0.440 47 H N -0.915 118.251 119.070 0.159 0.000 2.495 47 H HA 0.004 4.560 4.556 -0.000 0.000 0.287 47 H C 2.027 177.532 175.328 0.296 0.000 1.033 47 H CA 1.017 57.178 56.048 0.188 0.000 1.307 47 H CB 0.221 30.072 29.762 0.148 0.000 1.401 47 H HN 0.359 nan 8.280 nan 0.000 0.555 48 A N -0.095 122.978 122.820 0.422 0.000 1.943 48 A HA -0.077 4.243 4.320 0.000 0.000 0.213 48 A C 2.546 180.358 177.584 0.379 0.000 1.181 48 A CA 1.328 53.636 52.037 0.453 0.000 0.653 48 A CB -0.728 18.562 19.000 0.482 0.000 0.833 48 A HN 0.518 nan 8.150 nan 0.000 0.451 49 T N -1.309 113.400 114.554 0.258 0.000 2.760 49 T HA -0.123 4.227 4.350 0.000 0.000 0.269 49 T C -0.392 174.329 174.700 0.034 0.000 1.047 49 T CA 1.759 63.951 62.100 0.155 0.000 1.139 49 T CB -1.663 67.291 68.868 0.143 0.000 0.855 49 T HN 0.347 nan 8.240 nan 0.000 0.471 50 P HA 0.100 nan 4.420 nan 0.000 0.226 50 P C 0.391 177.356 177.300 -0.559 0.000 1.153 50 P CA 0.642 63.517 63.100 -0.375 0.000 0.777 50 P CB -0.276 31.084 31.700 -0.567 0.000 0.794 51 F N -2.206 117.756 119.950 0.019 0.000 2.647 51 F HA 0.512 5.039 4.527 -0.000 0.000 0.300 51 F C 1.377 177.156 175.800 -0.035 0.000 1.106 51 F CA -0.248 57.749 58.000 -0.004 0.000 1.313 51 F CB -0.098 38.913 39.000 0.018 0.000 1.007 51 F HN -0.086 nan 8.300 nan 0.000 0.536 52 A N -1.518 121.321 122.820 0.031 0.000 2.196 52 A HA 0.418 4.738 4.320 0.000 0.000 0.174 52 A C -0.613 176.801 177.584 -0.284 0.000 1.272 52 A CA -0.337 51.656 52.037 -0.073 0.000 2.185 52 A CB 0.705 19.756 19.000 0.084 0.000 2.596 52 A HN 0.105 nan 8.150 nan 0.000 1.043 53 H N 0.046 119.134 119.070 0.030 0.000 2.529 53 H HA 0.437 4.993 4.556 -0.000 0.000 0.348 53 H C -2.625 172.723 175.328 0.033 0.000 1.152 53 H CA -1.835 54.227 56.048 0.023 0.000 1.202 53 H CB 1.370 31.144 29.762 0.020 0.000 1.562 53 H HN 0.154 nan 8.280 nan 0.000 0.515 54 P HA 0.051 nan 4.420 nan 0.000 0.266 54 P C -0.815 176.565 177.300 0.133 0.000 1.419 54 P CA 0.099 63.258 63.100 0.098 0.000 1.112 54 P CB 0.058 31.796 31.700 0.063 0.000 1.438 55 V N 4.378 124.383 119.914 0.153 0.000 2.531 55 V HA 0.283 4.403 4.120 0.000 0.000 0.301 55 V C -0.735 175.503 176.094 0.240 0.000 1.034 55 V CA -0.737 61.664 62.300 0.169 0.000 0.865 55 V CB 1.946 33.850 31.823 0.135 0.000 0.995 55 V HN 0.460 nan 8.190 nan 0.000 0.424 56 W N 6.738 128.057 121.300 0.031 0.000 2.507 56 W HA 0.574 5.234 4.660 -0.000 0.000 0.334 56 W C -0.744 175.790 176.519 0.025 0.000 1.165 56 W CA -0.836 56.523 57.345 0.025 0.000 1.460 56 W CB 0.806 30.275 29.460 0.015 0.000 1.404 56 W HN 0.332 nan 8.180 nan 0.000 0.435 57 V N 8.953 128.919 119.914 0.086 0.000 2.347 57 V HA 0.535 4.655 4.120 0.000 0.000 0.280 57 V C 0.162 176.155 176.094 -0.168 0.000 1.021 57 V CA -0.754 61.495 62.300 -0.086 0.000 0.847 57 V CB 0.629 32.474 31.823 0.036 0.000 0.990 57 V HN 0.504 nan 8.190 nan 0.000 0.444 58 R N 4.043 124.328 120.500 -0.358 0.000 2.855 58 R HA 0.954 5.294 4.340 0.000 0.000 0.266 58 R C -0.710 175.460 176.300 -0.216 0.000 1.034 58 R CA -0.779 55.155 56.100 -0.276 0.000 0.944 58 R CB 2.103 32.139 30.300 -0.441 0.000 1.219 58 R HN 0.569 nan 8.270 nan 0.000 0.474 59 A N 0.105 122.842 122.820 -0.138 0.000 2.269 59 A HA 0.896 5.216 4.320 0.000 0.000 0.319 59 A C -0.091 177.412 177.584 -0.135 0.000 1.110 59 A CA -0.139 51.826 52.037 -0.120 0.000 0.847 59 A CB 1.240 20.194 19.000 -0.076 0.000 1.161 59 A HN 1.030 nan 8.150 nan 0.000 0.497 60 G N -1.031 107.686 108.800 -0.139 0.000 2.430 60 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 60 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 60 G C -0.522 174.278 174.900 -0.167 0.000 1.330 60 G CA 0.247 45.266 45.100 -0.135 0.000 0.813 60 G HN 1.585 nan 8.290 nan 0.000 0.487 61 S N -1.384 114.227 115.700 -0.148 0.000 2.747 61 S HA 0.524 4.994 4.470 0.000 0.000 0.300 61 S C 0.804 175.301 174.600 -0.173 0.000 1.121 61 S CA -0.558 57.525 58.200 -0.195 0.000 0.995 61 S CB 1.134 64.281 63.200 -0.088 0.000 1.113 61 S HN 0.516 nan 8.310 nan 0.000 0.547 62 Y N 1.064 121.337 120.300 -0.044 0.000 2.241 62 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 62 Y C 2.682 178.556 175.900 -0.044 0.000 1.166 62 Y CA 1.646 59.718 58.100 -0.048 0.000 1.203 62 Y CB -1.166 37.267 38.460 -0.045 0.000 0.977 62 Y HN 0.886 nan 8.280 nan 0.000 0.529 63 G N -0.652 108.211 108.800 0.106 0.000 2.470 63 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 63 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 63 G C 1.244 176.155 174.900 0.018 0.000 1.121 63 G CA 1.061 46.194 45.100 0.053 0.000 0.766 63 G HN 0.332 nan 8.290 nan 0.000 0.553 64 D N 0.254 120.647 120.400 -0.011 0.000 2.363 64 D HA 0.033 4.673 4.640 0.000 0.000 0.220 64 D C 2.176 178.448 176.300 -0.047 0.000 0.994 64 D CA 0.110 54.085 54.000 -0.043 0.000 0.890 64 D CB 0.225 40.972 40.800 -0.087 0.000 0.906 64 D HN 0.318 nan 8.370 nan 0.000 0.530 65 L N 0.861 122.073 121.223 -0.018 0.000 2.610 65 L HA 0.025 4.365 4.340 0.000 0.000 0.232 65 L C 1.185 178.050 176.870 -0.008 0.000 1.149 65 L CA 0.082 54.913 54.840 -0.015 0.000 0.872 65 L CB -0.269 41.804 42.059 0.023 0.000 0.992 65 L HN -0.065 nan 8.230 nan 0.000 0.447 66 E N 1.212 121.410 120.200 -0.002 0.000 2.585 66 E HA -0.016 4.334 4.350 0.000 0.000 0.252 66 E C 1.134 177.735 176.600 0.001 0.000 0.981 66 E CA 0.893 57.295 56.400 0.003 0.000 0.943 66 E CB 0.351 30.056 29.700 0.009 0.000 0.923 66 E HN 0.396 nan 8.360 nan 0.000 0.486 67 G N 2.973 111.774 108.800 0.001 0.000 2.225 67 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 67 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 67 G C 0.382 175.280 174.900 -0.003 0.000 0.988 67 G CA 0.140 45.242 45.100 0.002 0.000 0.625 67 G HN 0.956 nan 8.290 nan 0.000 0.527 68 A N 0.525 123.338 122.820 -0.011 0.000 2.566 68 A HA 0.519 4.839 4.320 0.000 0.000 0.245 68 A C 1.592 179.167 177.584 -0.014 0.000 1.056 68 A CA 0.956 52.983 52.037 -0.017 0.000 0.757 68 A CB 0.236 19.220 19.000 -0.026 0.000 0.979 68 A HN 0.330 nan 8.150 nan 0.000 0.508 69 R N 1.208 121.701 120.500 -0.013 0.000 2.193 69 R HA 0.170 4.510 4.340 0.000 0.000 0.213 69 R C 0.560 176.849 176.300 -0.017 0.000 1.055 69 R CA 1.231 57.324 56.100 -0.012 0.000 0.995 69 R CB -0.962 29.333 30.300 -0.009 0.000 0.893 69 R HN 0.885 nan 8.270 nan 0.000 0.459 70 A N -0.261 122.545 122.820 -0.023 0.000 2.549 70 A HA 0.634 4.954 4.320 0.000 0.000 0.297 70 A C -1.334 176.230 177.584 -0.032 0.000 1.061 70 A CA -0.572 51.448 52.037 -0.028 0.000 0.690 70 A CB 2.078 21.058 19.000 -0.032 0.000 1.287 70 A HN -0.097 nan 8.150 nan 0.000 0.402 71 V N 1.743 121.636 119.914 -0.035 0.000 2.569 71 V HA 0.417 4.537 4.120 0.000 0.000 0.301 71 V C -0.400 175.669 176.094 -0.042 0.000 1.044 71 V CA -0.635 61.642 62.300 -0.039 0.000 0.874 71 V CB 1.626 33.427 31.823 -0.036 0.000 1.002 71 V HN 0.748 nan 8.190 nan 0.000 0.424 72 V N 6.181 126.071 119.914 -0.040 0.000 2.498 72 V HA 0.376 4.496 4.120 0.000 0.000 0.279 72 V C 0.035 176.107 176.094 -0.037 0.000 1.048 72 V CA -0.324 61.957 62.300 -0.032 0.000 0.967 72 V CB 1.431 33.239 31.823 -0.026 0.000 0.988 72 V HN 0.641 nan 8.190 nan 0.000 0.473 73 L N 5.018 126.222 121.223 -0.031 0.000 2.297 73 L HA 0.613 4.953 4.340 0.000 0.000 0.277 73 L C 0.490 177.401 176.870 0.069 0.000 1.040 73 L CA -0.219 54.588 54.840 -0.054 0.000 0.867 73 L CB 1.038 42.957 42.059 -0.232 0.000 1.244 73 L HN 0.735 nan 8.230 nan 0.000 0.433 74 A N 2.793 125.644 122.820 0.052 0.000 3.201 74 A HA 0.755 5.075 4.320 0.000 0.000 0.312 74 A C 0.326 177.957 177.584 0.078 0.000 1.011 74 A CA -0.238 51.844 52.037 0.075 0.000 0.987 74 A CB 0.307 19.324 19.000 0.028 0.000 1.060 74 A HN 0.633 nan 8.150 nan 0.000 0.505 75 A N -0.261 122.647 122.820 0.146 0.000 2.261 75 A HA 0.949 5.269 4.320 0.000 0.000 0.323 75 A C 0.864 178.536 177.584 0.147 0.000 1.107 75 A CA 0.059 52.175 52.037 0.132 0.000 0.883 75 A CB 0.305 19.389 19.000 0.139 0.000 1.251 75 A HN 2.359 nan 8.150 nan 0.000 0.502 76 G N -1.912 106.949 108.800 0.101 0.000 2.796 76 G HA2 0.149 4.109 3.960 0.000 0.000 0.571 76 G HA3 0.149 4.109 3.960 0.000 0.000 0.571 76 G C -0.431 174.489 174.900 0.034 0.000 1.370 76 G CA -0.411 44.730 45.100 0.069 0.000 0.856 76 G HN 1.597 nan 8.290 nan 0.000 0.538 77 V N 0.938 120.861 119.914 0.015 0.000 2.607 77 V HA 0.623 4.743 4.120 0.000 0.000 0.289 77 V C 1.237 177.326 176.094 -0.007 0.000 1.053 77 V CA 0.239 62.540 62.300 0.002 0.000 0.996 77 V CB 1.118 32.940 31.823 -0.002 0.000 0.995 77 V HN 1.933 nan 8.190 nan 0.000 0.476 78 A N 4.459 127.274 122.820 -0.008 0.000 2.327 78 A HA 0.521 4.841 4.320 0.000 0.000 0.283 78 A C -0.033 177.533 177.584 -0.031 0.000 1.127 78 A CA -0.488 51.539 52.037 -0.016 0.000 0.810 78 A CB 0.391 19.387 19.000 -0.006 0.000 1.066 78 A HN 0.836 nan 8.150 nan 0.000 0.492 79 Q N 0.686 120.459 119.800 -0.045 0.000 2.259 79 Q HA 0.309 4.649 4.340 0.000 0.000 0.246 79 Q C 0.415 176.363 176.000 -0.088 0.000 0.920 79 Q CA -0.390 55.377 55.803 -0.060 0.000 0.895 79 Q CB 1.640 30.340 28.738 -0.063 0.000 1.220 79 Q HN 0.822 nan 8.270 nan 0.000 0.439 80 R N 0.880 121.320 120.500 -0.100 0.000 1.981 80 R HA 0.145 4.485 4.340 0.000 0.000 0.207 80 R C -1.056 175.085 176.300 -0.264 0.000 1.375 80 R CA 0.335 56.345 56.100 -0.151 0.000 1.068 80 R CB -1.057 29.178 30.300 -0.109 0.000 0.890 80 R HN 0.566 nan 8.270 nan 0.000 0.481 81 P HA 0.212 nan 4.420 nan 0.000 0.347 81 P C -0.553 176.694 177.300 -0.088 0.000 1.277 81 P CA -0.285 62.627 63.100 -0.312 0.000 0.796 81 P CB 0.103 31.737 31.700 -0.109 0.000 1.787 82 G N -0.326 108.536 108.800 0.105 0.000 2.394 82 G HA2 0.339 4.299 3.960 0.000 0.000 0.298 82 G HA3 0.339 4.299 3.960 0.000 0.000 0.298 82 G C 0.136 175.063 174.900 0.046 0.000 1.087 82 G CA 0.032 45.190 45.100 0.096 0.000 1.035 82 G HN 0.688 nan 8.290 nan 0.000 0.420 83 E N 1.087 121.295 120.200 0.013 0.000 3.072 83 E HA 0.008 4.358 4.350 0.000 0.000 0.281 83 E C -0.052 176.547 176.600 -0.001 0.000 1.161 83 E CA 0.337 56.741 56.400 0.007 0.000 2.012 83 E CB 0.157 29.858 29.700 0.001 0.000 2.263 83 E HN 0.355 nan 8.360 nan 0.000 1.016 84 T N 2.453 116.998 114.554 -0.014 0.000 3.245 84 T HA -0.130 4.220 4.350 0.000 0.000 0.434 84 T C -0.798 173.897 174.700 -0.008 0.000 0.770 84 T CA 0.818 62.908 62.100 -0.017 0.000 2.278 84 T CB -1.265 67.596 68.868 -0.012 0.000 1.692 84 T HN 0.275 nan 8.240 nan 0.000 0.677 85 R N 2.679 123.173 120.500 -0.011 0.000 2.457 85 R HA 0.166 4.506 4.340 0.000 0.000 0.335 85 R C 1.945 178.245 176.300 -0.001 0.000 1.003 85 R CA -0.227 55.870 56.100 -0.004 0.000 1.003 85 R CB 0.181 30.476 30.300 -0.007 0.000 0.950 85 R HN 0.548 nan 8.270 nan 0.000 0.428 86 L N 2.073 123.301 121.223 0.007 0.000 2.081 86 L HA -0.287 4.053 4.340 0.000 0.000 0.212 86 L C 1.940 178.820 176.870 0.017 0.000 1.080 86 L CA 1.452 56.301 54.840 0.015 0.000 0.754 86 L CB -0.406 41.667 42.059 0.022 0.000 0.893 86 L HN 0.557 nan 8.230 nan 0.000 0.433 87 Q N -0.056 119.752 119.800 0.013 0.000 2.046 87 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 87 Q C 2.140 178.146 176.000 0.010 0.000 0.975 87 Q CA 1.431 57.242 55.803 0.014 0.000 0.836 87 Q CB -0.392 28.353 28.738 0.011 0.000 0.896 87 Q HN 0.381 nan 8.270 nan 0.000 0.428 88 L N -0.345 120.879 121.223 0.002 0.000 2.093 88 L HA -0.081 4.259 4.340 0.000 0.000 0.208 88 L C 1.876 178.737 176.870 -0.015 0.000 1.085 88 L CA 1.219 56.056 54.840 -0.005 0.000 0.755 88 L CB -0.516 41.537 42.059 -0.011 0.000 0.904 88 L HN 0.274 nan 8.230 nan 0.000 0.435 89 L N -0.027 121.186 121.223 -0.016 0.000 2.079 89 L HA -0.246 4.094 4.340 0.000 0.000 0.210 89 L C 2.008 178.870 176.870 -0.013 0.000 1.081 89 L CA 2.292 57.115 54.840 -0.029 0.000 0.752 89 L CB -0.827 41.224 42.059 -0.013 0.000 0.896 89 L HN 0.532 nan 8.230 nan 0.000 0.433 90 D N -1.504 118.908 120.400 0.020 0.000 2.234 90 D HA -0.116 4.524 4.640 0.000 0.000 0.205 90 D C 2.251 178.577 176.300 0.043 0.000 0.962 90 D CA 0.808 54.838 54.000 0.051 0.000 0.855 90 D CB 0.141 40.972 40.800 0.053 0.000 0.951 90 D HN 0.262 nan 8.370 nan 0.000 0.500 91 R N -0.188 120.325 120.500 0.022 0.000 2.062 91 R HA 0.019 4.359 4.340 0.000 0.000 0.229 91 R C 2.000 178.313 176.300 0.022 0.000 1.128 91 R CA 0.970 57.085 56.100 0.026 0.000 0.960 91 R CB -0.191 30.120 30.300 0.018 0.000 0.855 91 R HN 0.184 nan 8.270 nan 0.000 0.432 92 N N 0.998 119.688 118.700 -0.016 0.000 2.104 92 N HA -0.167 4.573 4.740 0.000 0.000 0.190 92 N C 1.677 177.135 175.510 -0.087 0.000 1.024 92 N CA 1.569 54.586 53.050 -0.055 0.000 0.853 92 N CB -0.281 38.123 38.487 -0.138 0.000 1.008 92 N HN 0.218 nan 8.380 nan 0.000 0.424 93 A N 1.199 123.964 122.820 -0.092 0.000 1.940 93 A HA -0.180 4.140 4.320 0.000 0.000 0.219 93 A C 2.151 179.793 177.584 0.096 0.000 1.176 93 A CA 1.322 53.323 52.037 -0.060 0.000 0.631 93 A CB -0.540 18.486 19.000 0.044 0.000 0.814 93 A HN 0.372 nan 8.150 nan 0.000 0.446 94 Q N -0.593 119.269 119.800 0.102 0.000 2.167 94 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 94 Q C 2.088 178.163 176.000 0.125 0.000 0.970 94 Q CA 1.342 57.214 55.803 0.116 0.000 0.855 94 Q CB -0.250 28.537 28.738 0.083 0.000 0.911 94 Q HN 0.532 nan 8.270 nan 0.000 0.438 95 V N 0.188 120.187 119.914 0.141 0.000 2.295 95 V HA -0.236 3.884 4.120 0.000 0.000 0.246 95 V C 1.853 178.092 176.094 0.241 0.000 1.049 95 V CA 1.602 64.007 62.300 0.174 0.000 1.024 95 V CB -0.571 31.372 31.823 0.200 0.000 0.648 95 V HN 0.259 nan 8.190 nan 0.000 0.447 96 F N 1.094 121.041 119.950 -0.004 0.000 2.126 96 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 96 F C 2.465 178.250 175.800 -0.025 0.000 1.096 96 F CA 1.078 59.063 58.000 -0.025 0.000 1.255 96 F CB -1.187 37.774 39.000 -0.065 0.000 0.997 96 F HN 0.106 nan 8.300 nan 0.000 0.479 97 A N -0.793 122.142 122.820 0.191 0.000 2.076 97 A HA -0.208 4.112 4.320 0.000 0.000 0.220 97 A C 2.157 179.762 177.584 0.035 0.000 1.160 97 A CA 1.521 53.626 52.037 0.112 0.000 0.653 97 A CB -0.403 18.679 19.000 0.136 0.000 0.801 97 A HN 0.354 nan 8.150 nan 0.000 0.455 98 Q N -0.850 118.968 119.800 0.030 0.000 2.107 98 Q HA 0.024 4.364 4.340 0.000 0.000 0.195 98 Q C 2.404 178.334 176.000 -0.117 0.000 0.964 98 Q CA 1.412 57.201 55.803 -0.024 0.000 0.833 98 Q CB -0.845 27.904 28.738 0.018 0.000 0.910 98 Q HN 0.451 nan 8.270 nan 0.000 0.465 99 V N 0.835 120.686 119.914 -0.104 0.000 2.270 99 V HA -0.202 3.918 4.120 0.000 0.000 0.245 99 V C 2.564 178.486 176.094 -0.287 0.000 1.043 99 V CA 1.384 63.566 62.300 -0.196 0.000 1.014 99 V CB -0.824 30.916 31.823 -0.138 0.000 0.645 99 V HN 0.049 nan 8.190 nan 0.000 0.447 100 V N 1.327 121.079 119.914 -0.269 0.000 2.220 100 V HA -0.241 3.879 4.120 0.000 0.000 0.250 100 V C 0.449 176.425 176.094 -0.197 0.000 1.056 100 V CA 2.993 65.151 62.300 -0.236 0.000 1.016 100 V CB -2.211 29.508 31.823 -0.174 0.000 0.639 100 V HN 0.535 nan 8.190 nan 0.000 0.446 101 P HA -0.187 nan 4.420 nan 0.000 0.218 101 P C 1.400 178.571 177.300 -0.214 0.000 1.148 101 P CA 1.511 64.517 63.100 -0.157 0.000 0.822 101 P CB -0.226 31.402 31.700 -0.120 0.000 0.784 102 R N -0.215 120.073 120.500 -0.352 0.000 2.092 102 R HA -0.015 4.325 4.340 0.000 0.000 0.231 102 R C 2.432 178.497 176.300 -0.391 0.000 1.119 102 R CA 0.802 56.586 56.100 -0.526 0.000 0.970 102 R CB -1.789 27.792 30.300 -1.198 0.000 0.864 102 R HN 0.194 nan 8.270 nan 0.000 0.440 103 V N 1.954 121.683 119.914 -0.308 0.000 2.261 103 V HA -0.198 3.922 4.120 0.000 0.000 0.246 103 V C 2.500 178.547 176.094 -0.079 0.000 1.047 103 V CA 1.590 63.828 62.300 -0.103 0.000 1.015 103 V CB -0.510 31.264 31.823 -0.083 0.000 0.642 103 V HN 0.192 nan 8.190 nan 0.000 0.446 104 L N 0.097 121.260 121.223 -0.100 0.000 2.275 104 L HA -0.153 4.187 4.340 0.000 0.000 0.215 104 L C 2.532 179.365 176.870 -0.060 0.000 1.119 104 L CA 1.419 56.216 54.840 -0.071 0.000 0.790 104 L CB -0.511 41.503 42.059 -0.074 0.000 0.919 104 L HN 0.432 nan 8.230 nan 0.000 0.443 105 E N 0.849 121.003 120.200 -0.076 0.000 2.107 105 E HA -0.152 4.198 4.350 0.000 0.000 0.191 105 E C 2.081 178.660 176.600 -0.034 0.000 0.982 105 E CA 1.449 57.814 56.400 -0.058 0.000 0.809 105 E CB 0.047 29.702 29.700 -0.074 0.000 0.756 105 E HN 0.332 nan 8.360 nan 0.000 0.459 106 A N 0.327 123.131 122.820 -0.025 0.000 1.878 106 A HA 0.446 4.766 4.320 0.000 0.000 0.213 106 A C 1.534 179.116 177.584 -0.003 0.000 1.192 106 A CA 0.940 52.978 52.037 0.001 0.000 0.619 106 A CB -0.173 18.848 19.000 0.035 0.000 0.837 106 A HN 0.327 nan 8.150 nan 0.000 0.446 107 A N -0.346 122.468 122.820 -0.010 0.000 2.978 107 A HA 0.623 4.943 4.320 0.000 0.000 0.341 107 A C -1.896 175.676 177.584 -0.019 0.000 1.105 107 A CA -1.158 50.872 52.037 -0.011 0.000 0.819 107 A CB 0.394 19.388 19.000 -0.010 0.000 1.080 107 A HN 0.148 nan 8.150 nan 0.000 0.476 108 P HA -0.131 nan 4.420 nan 0.000 0.218 108 P C 0.733 178.024 177.300 -0.016 0.000 1.148 108 P CA 1.242 64.329 63.100 -0.021 0.000 0.822 108 P CB 0.408 32.098 31.700 -0.017 0.000 0.784 109 E N -1.035 119.158 120.200 -0.011 0.000 2.419 109 E HA 0.273 4.623 4.350 0.000 0.000 0.190 109 E C 0.505 177.101 176.600 -0.008 0.000 1.040 109 E CA -0.249 56.147 56.400 -0.007 0.000 0.900 109 E CB -0.133 29.564 29.700 -0.004 0.000 1.054 109 E HN 0.125 nan 8.360 nan 0.000 0.462 110 A N 0.699 123.511 122.820 -0.013 0.000 2.316 110 A HA 0.405 4.725 4.320 0.000 0.000 0.284 110 A C 0.307 177.882 177.584 -0.014 0.000 1.115 110 A CA -0.449 51.579 52.037 -0.015 0.000 0.812 110 A CB 0.798 19.786 19.000 -0.020 0.000 1.064 110 A HN 0.001 nan 8.150 nan 0.000 0.489 111 V N 3.135 123.040 119.914 -0.014 0.000 2.498 111 V HA 0.209 4.329 4.120 0.000 0.000 0.279 111 V C 0.137 176.221 176.094 -0.018 0.000 1.048 111 V CA -0.102 62.191 62.300 -0.011 0.000 0.967 111 V CB 0.916 32.731 31.823 -0.013 0.000 0.988 111 V HN 0.675 nan 8.190 nan 0.000 0.473 112 L N 6.103 127.319 121.223 -0.012 0.000 2.276 112 L HA 0.485 4.825 4.340 0.000 0.000 0.286 112 L C -0.409 176.456 176.870 -0.009 0.000 1.061 112 L CA -0.268 54.560 54.840 -0.020 0.000 0.807 112 L CB 0.973 43.017 42.059 -0.025 0.000 1.177 112 L HN 0.429 nan 8.230 nan 0.000 0.429 113 L N 4.712 125.925 121.223 -0.017 0.000 2.295 113 L HA 0.377 4.717 4.340 0.000 0.000 0.281 113 L C -0.437 176.444 176.870 0.019 0.000 1.018 113 L CA -0.643 54.192 54.840 -0.008 0.000 0.841 113 L CB 1.769 43.811 42.059 -0.028 0.000 1.218 113 L HN 0.322 nan 8.230 nan 0.000 0.424 114 V N 3.301 123.249 119.914 0.057 0.000 2.408 114 V HA 0.240 4.360 4.120 0.000 0.000 0.267 114 V C 0.914 177.067 176.094 0.099 0.000 1.047 114 V CA 0.217 62.596 62.300 0.132 0.000 0.937 114 V CB 1.099 33.033 31.823 0.186 0.000 0.999 114 V HN 0.936 nan 8.190 nan 0.000 0.472 115 A N 3.555 126.444 122.820 0.115 0.000 2.108 115 A HA 0.217 4.537 4.320 0.000 0.000 0.206 115 A C 1.200 178.836 177.584 0.087 0.000 1.212 115 A CA 0.133 52.216 52.037 0.078 0.000 0.843 115 A CB 0.001 19.035 19.000 0.056 0.000 0.902 115 A HN 0.640 nan 8.150 nan 0.000 0.477 116 T N 2.540 117.172 114.554 0.129 0.000 2.934 116 T HA 0.125 4.475 4.350 0.000 0.000 0.306 116 T C -0.023 174.674 174.700 -0.005 0.000 1.042 116 T CA 0.099 62.242 62.100 0.071 0.000 1.145 116 T CB 0.157 69.092 68.868 0.110 0.000 0.982 116 T HN 0.335 nan 8.240 nan 0.000 0.544 117 N N 3.471 122.161 118.700 -0.017 0.000 2.492 117 N HA 0.324 5.064 4.740 0.000 0.000 0.289 117 N C -2.469 172.995 175.510 -0.077 0.000 1.133 117 N CA -1.675 51.356 53.050 -0.031 0.000 0.961 117 N CB 1.291 39.767 38.487 -0.019 0.000 1.186 117 N HN 0.379 nan 8.380 nan 0.000 0.493 118 P HA 0.078 nan 4.420 nan 0.000 0.279 118 P C 1.059 178.334 177.300 -0.041 0.000 1.318 118 P CA -0.223 62.847 63.100 -0.049 0.000 0.819 118 P CB 0.690 32.360 31.700 -0.050 0.000 0.927 119 V N 3.001 122.921 119.914 0.010 0.000 2.311 119 V HA -0.315 3.805 4.120 0.000 0.000 0.256 119 V C 2.070 178.166 176.094 0.004 0.000 1.077 119 V CA 2.226 64.538 62.300 0.021 0.000 1.067 119 V CB -0.993 30.875 31.823 0.075 0.000 0.659 119 V HN 0.489 nan 8.190 nan 0.000 0.451 120 D N -0.177 120.231 120.400 0.012 0.000 2.097 120 D HA -0.046 4.594 4.640 0.000 0.000 0.197 120 D C 1.244 177.531 176.300 -0.021 0.000 0.984 120 D CA 1.001 55.001 54.000 0.001 0.000 0.826 120 D CB -0.174 40.630 40.800 0.006 0.000 0.973 120 D HN 0.373 nan 8.370 nan 0.000 0.460 124 Q N 1.701 121.543 119.800 0.069 0.000 2.084 124 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 124 Q C 2.036 178.048 176.000 0.020 0.000 0.978 124 Q CA 2.020 57.915 55.803 0.155 0.000 0.844 124 Q CB -0.363 28.446 28.738 0.119 0.000 0.898 124 Q HN 0.418 nan 8.270 nan 0.000 0.426 125 V N 0.563 120.339 119.914 -0.231 0.000 2.307 125 V HA -0.243 3.877 4.120 0.000 0.000 0.245 125 V C 2.287 178.246 176.094 -0.226 0.000 1.045 125 V CA 1.749 63.677 62.300 -0.620 0.000 1.024 125 V CB -1.126 30.233 31.823 -0.773 0.000 0.651 125 V HN 0.553 nan 8.190 nan 0.000 0.449 126 A N -0.885 121.970 122.820 0.059 0.000 1.933 126 A HA -0.271 4.049 4.320 0.000 0.000 0.218 126 A C 2.158 179.785 177.584 0.071 0.000 1.175 126 A CA 2.147 54.296 52.037 0.186 0.000 0.628 126 A CB -0.728 18.454 19.000 0.303 0.000 0.814 126 A HN 0.672 nan 8.150 nan 0.000 0.444 127 Y N 0.946 121.235 120.300 -0.018 0.000 2.133 127 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 127 Y C 2.446 178.290 175.900 -0.094 0.000 1.134 127 Y CA 1.974 60.037 58.100 -0.061 0.000 1.133 127 Y CB -0.392 38.027 38.460 -0.068 0.000 0.987 127 Y HN 0.253 nan 8.280 nan 0.000 0.502 128 R N 0.212 120.461 120.500 -0.418 0.000 2.127 128 R HA -0.150 4.190 4.340 0.000 0.000 0.238 128 R C 2.308 178.477 176.300 -0.217 0.000 1.134 128 R CA 1.656 57.515 56.100 -0.401 0.000 0.975 128 R CB -0.830 29.500 30.300 0.050 0.000 0.865 128 R HN 0.422 nan 8.270 nan 0.000 0.447 129 L N 1.050 122.212 121.223 -0.102 0.000 2.109 129 L HA -0.117 4.223 4.340 0.000 0.000 0.207 129 L C 2.699 179.510 176.870 -0.098 0.000 1.086 129 L CA 1.415 56.234 54.840 -0.035 0.000 0.760 129 L CB -0.429 41.638 42.059 0.014 0.000 0.910 129 L HN 0.279 nan 8.230 nan 0.000 0.437 130 S N -0.476 115.139 115.700 -0.141 0.000 2.428 130 S HA -0.035 4.435 4.470 0.000 0.000 0.230 130 S C 1.710 176.227 174.600 -0.138 0.000 1.014 130 S CA 0.617 58.745 58.200 -0.121 0.000 0.957 130 S CB -0.254 62.898 63.200 -0.079 0.000 0.784 130 S HN 0.515 nan 8.310 nan 0.000 0.499 131 G N 1.017 109.680 108.800 -0.229 0.000 2.179 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 131 G C -0.068 174.762 174.900 -0.117 0.000 1.010 131 G CA 0.745 45.729 45.100 -0.194 0.000 0.736 131 G HN 0.573 nan 8.290 nan 0.000 0.513 132 L N 0.505 121.678 121.223 -0.083 0.000 2.387 132 L HA 0.544 4.884 4.340 0.000 0.000 0.266 132 L C -1.484 175.458 176.870 0.120 0.000 1.059 132 L CA -2.548 52.301 54.840 0.016 0.000 0.801 132 L CB 1.034 43.112 42.059 0.031 0.000 1.223 132 L HN -0.115 nan 8.230 nan 0.000 0.456 133 P HA 0.099 nan 4.420 nan 0.000 0.269 133 P C -2.280 175.115 177.300 0.158 0.000 1.209 133 P CA -1.252 61.926 63.100 0.130 0.000 0.776 133 P CB -0.020 31.721 31.700 0.069 0.000 0.876 134 P HA -0.215 nan 4.420 nan 0.000 0.218 134 P C 1.606 178.885 177.300 -0.035 0.000 1.152 134 P CA 2.242 65.256 63.100 -0.144 0.000 0.857 134 P CB -0.456 31.166 31.700 -0.131 0.000 0.787 135 G N -0.495 108.309 108.800 0.006 0.000 2.470 135 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 135 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 135 G C 1.562 176.473 174.900 0.018 0.000 1.121 135 G CA 0.259 45.364 45.100 0.007 0.000 0.766 135 G HN 0.184 nan 8.290 nan 0.000 0.553 136 R N -0.320 120.203 120.500 0.038 0.000 2.280 136 R HA 0.068 4.408 4.340 0.000 0.000 0.207 136 R C -0.020 176.305 176.300 0.042 0.000 1.043 136 R CA 0.198 56.320 56.100 0.037 0.000 1.006 136 R CB -0.110 30.215 30.300 0.043 0.000 0.885 136 R HN 0.274 nan 8.270 nan 0.000 0.467 137 V N 1.882 121.834 119.914 0.063 0.000 2.349 137 V HA 0.272 4.392 4.120 0.000 0.000 0.284 137 V C -0.283 175.840 176.094 0.048 0.000 1.014 137 V CA -0.683 61.661 62.300 0.073 0.000 0.826 137 V CB 1.971 33.886 31.823 0.153 0.000 1.009 137 V HN -0.253 nan 8.190 nan 0.000 0.431 138 V N 3.430 123.360 119.914 0.027 0.000 2.604 138 V HA 0.834 4.954 4.120 0.000 0.000 0.305 138 V C 0.666 176.767 176.094 0.012 0.000 1.043 138 V CA -0.454 61.850 62.300 0.008 0.000 0.888 138 V CB 1.947 33.760 31.823 -0.017 0.000 0.995 138 V HN 0.835 nan 8.190 nan 0.000 0.429 139 G N 1.274 110.079 108.800 0.009 0.000 2.410 139 G HA2 0.463 4.423 3.960 0.000 0.000 0.330 139 G HA3 0.463 4.423 3.960 0.000 0.000 0.330 139 G C 0.961 175.849 174.900 -0.020 0.000 1.142 139 G CA 0.245 45.353 45.100 0.013 0.000 0.902 139 G HN 0.923 nan 8.290 nan 0.000 0.491 140 S N 0.881 116.566 115.700 -0.024 0.000 2.400 140 S HA 0.064 4.534 4.470 0.000 0.000 0.232 140 S C 2.075 176.620 174.600 -0.093 0.000 1.025 140 S CA 1.280 59.444 58.200 -0.061 0.000 0.993 140 S CB -0.871 62.296 63.200 -0.054 0.000 0.808 140 S HN 2.315 nan 8.310 nan 0.000 0.478 141 G N 1.598 110.349 108.800 -0.082 0.000 2.651 141 G HA2 -0.415 3.545 3.960 0.000 0.000 0.315 141 G HA3 -0.415 3.545 3.960 0.000 0.000 0.315 141 G C 0.741 175.486 174.900 -0.258 0.000 1.258 141 G CA 1.853 46.892 45.100 -0.101 0.000 1.002 141 G HN 1.444 nan 8.290 nan 0.000 0.551 142 T N -0.241 114.210 114.554 -0.171 0.000 3.186 142 T HA 0.480 4.830 4.350 0.000 0.000 0.257 142 T C 2.321 176.958 174.700 -0.106 0.000 1.029 142 T CA 0.978 62.964 62.100 -0.190 0.000 0.916 142 T CB -0.362 68.470 68.868 -0.059 0.000 1.041 142 T HN 1.245 nan 8.240 nan 0.000 0.562 143 I N -0.556 119.967 120.570 -0.079 0.000 2.185 143 I HA -0.176 3.994 4.170 0.000 0.000 0.246 143 I C 2.128 178.251 176.117 0.010 0.000 1.088 143 I CA 1.468 62.772 61.300 0.006 0.000 1.347 143 I CB -0.808 37.203 38.000 0.017 0.000 1.041 143 I HN 0.190 nan 8.210 nan 0.000 0.415 144 L N 0.912 122.112 121.223 -0.039 0.000 2.093 144 L HA -0.177 4.163 4.340 0.000 0.000 0.208 144 L C 2.126 179.012 176.870 0.027 0.000 1.085 144 L CA 1.918 56.757 54.840 -0.001 0.000 0.755 144 L CB -0.856 41.197 42.059 -0.010 0.000 0.904 144 L HN 0.317 nan 8.230 nan 0.000 0.435 145 D N -0.930 119.477 120.400 0.012 0.000 2.149 145 D HA -0.135 4.505 4.640 0.000 0.000 0.201 145 D C 2.090 178.432 176.300 0.070 0.000 0.972 145 D CA 1.286 55.310 54.000 0.042 0.000 0.835 145 D CB 0.031 40.851 40.800 0.033 0.000 0.966 145 D HN 0.127 nan 8.370 nan 0.000 0.476 146 T N 0.170 114.771 114.554 0.078 0.000 2.708 146 T HA -0.169 4.181 4.350 0.000 0.000 0.266 146 T C 2.083 176.860 174.700 0.129 0.000 1.037 146 T CA 1.405 63.590 62.100 0.142 0.000 1.146 146 T CB -0.413 68.547 68.868 0.153 0.000 0.865 146 T HN 0.192 nan 8.240 nan 0.000 0.435 147 A N 1.416 124.289 122.820 0.088 0.000 1.933 147 A HA -0.106 4.214 4.320 0.000 0.000 0.218 147 A C 2.242 179.865 177.584 0.065 0.000 1.175 147 A CA 2.007 54.082 52.037 0.064 0.000 0.628 147 A CB -0.516 18.520 19.000 0.060 0.000 0.814 147 A HN 0.377 nan 8.150 nan 0.000 0.444 148 R N -1.441 119.110 120.500 0.084 0.000 2.092 148 R HA -0.082 4.258 4.340 0.000 0.000 0.231 148 R C 1.790 178.168 176.300 0.130 0.000 1.119 148 R CA 1.573 57.726 56.100 0.089 0.000 0.970 148 R CB -0.686 29.664 30.300 0.085 0.000 0.864 148 R HN 0.426 nan 8.270 nan 0.000 0.440 149 F N 1.373 121.284 119.950 -0.066 0.000 2.134 149 F HA -0.106 4.421 4.527 0.000 0.000 0.299 149 F C 1.753 177.469 175.800 -0.141 0.000 1.097 149 F CA 1.647 59.566 58.000 -0.135 0.000 1.264 149 F CB -0.296 38.594 39.000 -0.182 0.000 1.001 149 F HN -0.020 nan 8.300 nan 0.000 0.479 150 R N 0.023 120.459 120.500 -0.106 0.000 2.066 150 R HA -0.064 4.276 4.340 0.000 0.000 0.232 150 R C 2.447 178.677 176.300 -0.117 0.000 1.131 150 R CA 1.292 57.264 56.100 -0.213 0.000 0.955 150 R CB -1.003 29.221 30.300 -0.126 0.000 0.851 150 R HN 0.331 nan 8.270 nan 0.000 0.432 151 A N 1.315 124.114 122.820 -0.034 0.000 1.940 151 A HA -0.127 4.193 4.320 0.000 0.000 0.219 151 A C 2.176 179.768 177.584 0.013 0.000 1.176 151 A CA 1.160 53.197 52.037 -0.001 0.000 0.631 151 A CB -0.467 18.547 19.000 0.025 0.000 0.814 151 A HN 0.185 nan 8.150 nan 0.000 0.446 152 L N -0.956 120.274 121.223 0.012 0.000 2.072 152 L HA -0.101 4.239 4.340 0.000 0.000 0.205 152 L C 2.557 179.422 176.870 -0.009 0.000 1.079 152 L CA 0.877 55.737 54.840 0.032 0.000 0.752 152 L CB -0.381 41.713 42.059 0.057 0.000 0.906 152 L HN 0.387 nan 8.230 nan 0.000 0.436 153 L N -0.555 120.596 121.223 -0.121 0.000 2.046 153 L HA -0.189 4.151 4.340 0.000 0.000 0.208 153 L C 2.852 179.723 176.870 0.002 0.000 1.077 153 L CA 1.153 55.911 54.840 -0.136 0.000 0.747 153 L CB -0.697 41.147 42.059 -0.358 0.000 0.896 153 L HN 0.233 nan 8.230 nan 0.000 0.432 154 A N -0.297 122.512 122.820 -0.018 0.000 1.940 154 A HA -0.281 4.039 4.320 0.000 0.000 0.219 154 A C 2.234 179.866 177.584 0.080 0.000 1.176 154 A CA 1.998 54.051 52.037 0.028 0.000 0.631 154 A CB -0.520 18.479 19.000 -0.001 0.000 0.814 154 A HN 0.477 nan 8.150 nan 0.000 0.446 155 E N -1.614 118.648 120.200 0.103 0.000 2.051 155 E HA -0.220 4.130 4.350 0.000 0.000 0.192 155 E C 1.805 178.521 176.600 0.194 0.000 0.991 155 E CA 1.409 57.893 56.400 0.139 0.000 0.799 155 E CB -0.263 29.536 29.700 0.166 0.000 0.748 155 E HN 0.682 nan 8.360 nan 0.000 0.449 156 Y N 0.417 120.732 120.300 0.026 0.000 2.181 156 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 156 Y C 2.010 177.913 175.900 0.004 0.000 1.146 156 Y CA 1.137 59.252 58.100 0.024 0.000 1.164 156 Y CB -0.045 38.442 38.460 0.045 0.000 0.982 156 Y HN 0.087 nan 8.280 nan 0.000 0.515 157 L N -0.807 120.521 121.223 0.174 0.000 2.554 157 L HA 0.016 4.356 4.340 0.000 0.000 0.226 157 L C 0.209 177.121 176.870 0.071 0.000 1.137 157 L CA 0.209 55.099 54.840 0.082 0.000 0.863 157 L CB -0.242 41.913 42.059 0.160 0.000 0.985 157 L HN 0.017 nan 8.230 nan 0.000 0.451 158 R N -0.637 119.907 120.500 0.072 0.000 3.267 158 R HA -0.125 4.215 4.340 0.000 0.000 0.254 158 R C -0.683 175.664 176.300 0.078 0.000 0.993 158 R CA 0.537 56.670 56.100 0.053 0.000 0.670 158 R CB -2.096 28.218 30.300 0.023 0.000 1.125 158 R HN 0.191 nan 8.270 nan 0.000 0.434 159 V N -1.057 118.910 119.914 0.089 0.000 3.130 159 V HA 0.894 5.014 4.120 0.000 0.000 0.310 159 V C -0.574 175.538 176.094 0.030 0.000 1.158 159 V CA -0.460 61.887 62.300 0.078 0.000 1.029 159 V CB 2.350 34.256 31.823 0.137 0.000 1.057 159 V HN 0.411 nan 8.190 nan 0.000 0.436 160 A N 4.673 127.492 122.820 -0.001 0.000 2.363 160 A HA 0.629 4.949 4.320 0.000 0.000 0.270 160 A C -1.723 175.839 177.584 -0.036 0.000 1.121 160 A CA -1.113 50.914 52.037 -0.016 0.000 0.800 160 A CB 0.412 19.398 19.000 -0.024 0.000 1.052 160 A HN 0.770 nan 8.150 nan 0.000 0.493 161 P HA -0.243 nan 4.420 nan 0.000 0.218 161 P C 0.898 178.166 177.300 -0.054 0.000 1.152 161 P CA 1.636 64.712 63.100 -0.040 0.000 0.857 161 P CB 0.133 31.821 31.700 -0.020 0.000 0.787 162 Q N -1.363 118.406 119.800 -0.051 0.000 2.364 162 Q HA -0.040 4.300 4.340 0.000 0.000 0.209 162 Q C 1.905 177.823 176.000 -0.137 0.000 0.977 162 Q CA 1.274 57.041 55.803 -0.059 0.000 0.885 162 Q CB -0.970 27.740 28.738 -0.047 0.000 0.941 162 Q HN 0.230 nan 8.270 nan 0.000 0.464 163 S N -0.700 114.903 115.700 -0.161 0.000 2.501 163 S HA 0.102 4.572 4.470 0.000 0.000 0.220 163 S C 0.445 174.866 174.600 -0.298 0.000 0.997 163 S CA -0.152 57.897 58.200 -0.251 0.000 0.919 163 S CB 0.492 63.566 63.200 -0.210 0.000 0.778 163 S HN 0.071 nan 8.310 nan 0.000 0.523 164 V N 2.934 122.726 119.914 -0.205 0.000 2.385 164 V HA 0.228 4.348 4.120 0.000 0.000 0.269 164 V C -0.366 175.649 176.094 -0.131 0.000 1.043 164 V CA -0.343 61.842 62.300 -0.192 0.000 0.906 164 V CB 0.331 32.049 31.823 -0.175 0.000 0.995 164 V HN 0.424 nan 8.190 nan 0.000 0.467 165 H N 3.907 122.806 119.070 -0.284 0.000 2.680 165 H HA 0.655 5.211 4.556 0.000 0.000 0.260 165 H C 0.141 175.163 175.328 -0.510 0.000 1.328 165 H CA -0.289 55.526 56.048 -0.389 0.000 1.269 165 H CB 1.083 30.649 29.762 -0.327 0.000 1.446 165 H HN 0.789 nan 8.280 nan 0.000 0.527 166 A N 2.996 125.553 122.820 -0.438 0.000 2.380 166 A HA 0.634 4.954 4.320 0.000 0.000 0.315 166 A C -1.651 175.748 177.584 -0.309 0.000 1.101 166 A CA -0.575 51.208 52.037 -0.424 0.000 0.771 166 A CB 1.260 19.867 19.000 -0.655 0.000 1.287 166 A HN 0.471 nan 8.150 nan 0.000 0.436 167 Y N -0.450 119.926 120.300 0.125 0.000 2.536 167 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 167 Y C -0.232 175.718 175.900 0.083 0.000 1.000 167 Y CA -1.135 57.023 58.100 0.097 0.000 1.051 167 Y CB 2.373 40.842 38.460 0.015 0.000 1.259 167 Y HN 0.377 nan 8.280 nan 0.000 0.468 168 V N 4.624 124.657 119.914 0.199 0.000 2.407 168 V HA 0.494 4.614 4.120 0.000 0.000 0.291 168 V C -0.411 175.690 176.094 0.012 0.000 1.018 168 V CA -0.688 61.614 62.300 0.003 0.000 0.842 168 V CB 1.049 32.847 31.823 -0.042 0.000 0.996 168 V HN 0.583 nan 8.190 nan 0.000 0.426 169 L N 3.429 124.644 121.223 -0.013 0.000 2.260 169 L HA 1.001 5.341 4.340 0.000 0.000 0.265 169 L C 1.103 177.960 176.870 -0.022 0.000 1.015 169 L CA -0.126 54.693 54.840 -0.035 0.000 0.826 169 L CB 1.657 43.686 42.059 -0.049 0.000 1.373 169 L HN 0.817 nan 8.230 nan 0.000 0.450 170 G N 0.607 109.389 108.800 -0.030 0.000 2.498 170 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 170 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 170 G C -0.358 174.543 174.900 0.003 0.000 1.170 170 G CA 0.011 45.102 45.100 -0.015 0.000 0.944 170 G HN 0.761 nan 8.290 nan 0.000 0.567 171 E N 0.845 121.055 120.200 0.017 0.000 2.194 171 E HA 0.362 4.712 4.350 0.000 0.000 0.284 171 E C -0.022 176.632 176.600 0.091 0.000 1.035 171 E CA -0.578 55.846 56.400 0.039 0.000 0.836 171 E CB 0.325 30.037 29.700 0.020 0.000 1.070 171 E HN 0.598 nan 8.360 nan 0.000 0.401 172 H N 3.884 122.949 119.070 -0.008 0.000 3.004 172 H HA 0.326 4.882 4.556 0.000 0.000 0.316 172 H C 0.240 175.579 175.328 0.020 0.000 1.014 172 H CA 1.553 57.603 56.048 0.003 0.000 1.454 172 H CB 0.211 29.973 29.762 -0.000 0.000 1.472 172 H HN 0.777 nan 8.280 nan 0.000 0.571 173 G N 4.030 112.791 108.800 -0.065 0.000 2.270 173 G HA2 -0.207 3.753 3.960 0.000 0.000 0.268 173 G HA3 -0.207 3.753 3.960 0.000 0.000 0.268 173 G C 0.324 175.245 174.900 0.035 0.000 1.312 173 G CA -0.071 44.963 45.100 -0.111 0.000 1.050 173 G HN 0.529 nan 8.290 nan 0.000 0.474 174 D N -0.468 119.972 120.400 0.067 0.000 2.350 174 D HA 0.074 4.714 4.640 0.000 0.000 0.216 174 D C 2.193 178.491 176.300 -0.003 0.000 0.968 174 D CA 1.844 55.852 54.000 0.013 0.000 0.894 174 D CB 0.197 40.993 40.800 -0.007 0.000 0.909 174 D HN 0.368 nan 8.370 nan 0.000 0.520 175 S N -0.732 114.974 115.700 0.010 0.000 2.575 175 S HA 0.050 4.520 4.470 0.000 0.000 0.215 175 S C 0.409 175.013 174.600 0.007 0.000 0.966 175 S CA -0.297 57.907 58.200 0.006 0.000 0.911 175 S CB -0.112 63.093 63.200 0.009 0.000 0.780 175 S HN 0.190 nan 8.310 nan 0.000 0.514 176 E N 0.842 121.049 120.200 0.013 0.000 2.492 176 E HA 0.033 4.383 4.350 0.000 0.000 0.266 176 E C -0.947 175.642 176.600 -0.018 0.000 1.047 176 E CA 0.306 56.710 56.400 0.006 0.000 0.968 176 E CB 0.671 30.377 29.700 0.009 0.000 0.960 176 E HN 0.093 nan 8.360 nan 0.000 0.452 177 V N 4.889 124.787 119.914 -0.027 0.000 2.378 177 V HA 0.195 4.315 4.120 0.000 0.000 0.288 177 V C -0.106 175.937 176.094 -0.086 0.000 1.016 177 V CA -0.571 61.713 62.300 -0.026 0.000 0.840 177 V CB 0.894 32.719 31.823 0.003 0.000 0.994 177 V HN 0.468 nan 8.190 nan 0.000 0.431 178 L N 5.258 126.394 121.223 -0.146 0.000 2.278 178 L HA 0.374 4.714 4.340 0.000 0.000 0.287 178 L C 0.031 176.818 176.870 -0.138 0.000 1.072 178 L CA -0.513 54.073 54.840 -0.423 0.000 0.819 178 L CB 1.504 43.090 42.059 -0.787 0.000 1.176 178 L HN 0.402 nan 8.230 nan 0.000 0.435 179 V N 3.621 123.525 119.914 -0.016 0.000 2.223 179 V HA -0.008 4.112 4.120 0.000 0.000 0.249 179 V C 0.537 176.761 176.094 0.216 0.000 1.233 179 V CA -0.045 62.347 62.300 0.152 0.000 1.131 179 V CB -0.452 31.489 31.823 0.197 0.000 1.298 179 V HN 0.793 nan 8.190 nan 0.000 0.498 180 W N 1.875 123.310 121.300 0.225 0.000 2.409 180 W HA -0.149 4.511 4.660 -0.000 0.000 0.299 180 W C 2.771 179.366 176.519 0.128 0.000 1.203 180 W CA 1.360 58.836 57.345 0.217 0.000 1.298 180 W CB -0.468 29.091 29.460 0.166 0.000 1.127 180 W HN 0.642 nan 8.180 nan 0.000 0.528 181 S N 0.396 116.305 115.700 0.349 0.000 2.372 181 S HA -0.244 4.226 4.470 0.000 0.000 0.227 181 S C 1.684 176.383 174.600 0.166 0.000 1.044 181 S CA 1.970 60.299 58.200 0.215 0.000 1.050 181 S CB -1.091 62.207 63.200 0.163 0.000 0.901 181 S HN 0.184 nan 8.310 nan 0.000 0.447 182 S N 0.764 116.557 115.700 0.156 0.000 2.568 182 S HA 0.718 5.188 4.470 0.000 0.000 0.232 182 S C 0.462 175.114 174.600 0.086 0.000 0.975 182 S CA -0.167 58.104 58.200 0.118 0.000 0.949 182 S CB -0.074 63.199 63.200 0.123 0.000 0.829 182 S HN 0.821 nan 8.310 nan 0.000 0.479 183 A N 1.420 124.287 122.820 0.077 0.000 2.483 183 A HA 0.533 4.853 4.320 0.000 0.000 0.238 183 A C 0.190 177.761 177.584 -0.022 0.000 1.070 183 A CA 0.020 52.042 52.037 -0.026 0.000 0.770 183 A CB 0.215 19.155 19.000 -0.100 0.000 1.008 183 A HN 0.629 nan 8.150 nan 0.000 0.497 184 Q N -0.196 119.560 119.800 -0.073 0.000 2.421 184 Q HA 0.600 4.940 4.340 0.000 0.000 0.280 184 Q C -1.669 174.248 176.000 -0.138 0.000 1.085 184 Q CA -0.788 54.974 55.803 -0.068 0.000 0.807 184 Q CB 2.761 31.469 28.738 -0.049 0.000 1.405 184 Q HN 0.492 nan 8.270 nan 0.000 0.419 185 V N 1.085 120.896 119.914 -0.171 0.000 2.409 185 V HA 0.524 4.644 4.120 0.000 0.000 0.290 185 V C 0.682 176.526 176.094 -0.417 0.000 1.017 185 V CA 0.047 62.164 62.300 -0.305 0.000 0.841 185 V CB 1.149 32.780 31.823 -0.321 0.000 1.003 185 V HN 1.050 nan 8.190 nan 0.000 0.426 186 G N 3.522 112.088 108.800 -0.389 0.000 2.225 186 G HA2 0.027 3.987 3.960 0.000 0.000 0.267 186 G HA3 0.027 3.987 3.960 0.000 0.000 0.267 186 G C 1.200 175.949 174.900 -0.251 0.000 1.024 186 G CA 0.811 45.708 45.100 -0.339 0.000 0.784 186 G HN 2.315 nan 8.290 nan 0.000 0.507 187 G N -3.166 105.500 108.800 -0.223 0.000 2.199 187 G HA2 -0.059 3.901 3.960 0.000 0.000 0.254 187 G HA3 -0.059 3.901 3.960 0.000 0.000 0.254 187 G C 0.462 175.306 174.900 -0.092 0.000 0.982 187 G CA 0.598 45.620 45.100 -0.129 0.000 0.632 187 G HN 1.651 nan 8.290 nan 0.000 0.529 188 V N 2.077 121.918 119.914 -0.123 0.000 2.481 188 V HA 0.478 4.598 4.120 0.000 0.000 0.286 188 V C -1.640 174.450 176.094 -0.008 0.000 1.042 188 V CA -1.693 60.572 62.300 -0.059 0.000 0.928 188 V CB 1.641 33.422 31.823 -0.071 0.000 0.986 188 V HN 0.059 nan 8.190 nan 0.000 0.462 189 P HA -0.047 nan 4.420 nan 0.000 0.263 189 P C 0.643 178.007 177.300 0.106 0.000 1.175 189 P CA 0.139 63.277 63.100 0.062 0.000 0.761 189 P CB 0.502 32.242 31.700 0.066 0.000 0.794 190 L N 5.491 126.778 121.223 0.106 0.000 1.971 190 L HA -0.207 4.133 4.340 0.000 0.000 0.215 190 L C 1.806 178.779 176.870 0.171 0.000 1.072 190 L CA 2.159 57.089 54.840 0.151 0.000 0.758 190 L CB -1.115 41.017 42.059 0.122 0.000 0.889 190 L HN 0.328 nan 8.230 nan 0.000 0.433 191 L N -0.177 121.131 121.223 0.141 0.000 2.083 191 L HA -0.219 4.121 4.340 0.000 0.000 0.209 191 L C 2.552 179.470 176.870 0.080 0.000 1.083 191 L CA 2.034 56.937 54.840 0.105 0.000 0.752 191 L CB -1.474 40.638 42.059 0.089 0.000 0.899 191 L HN 0.610 nan 8.230 nan 0.000 0.433 192 E N -0.193 120.067 120.200 0.099 0.000 2.017 192 E HA -0.293 4.057 4.350 0.000 0.000 0.193 192 E C 2.291 178.964 176.600 0.121 0.000 0.997 192 E CA 1.226 57.682 56.400 0.093 0.000 0.804 192 E CB -0.319 29.439 29.700 0.096 0.000 0.757 192 E HN 0.257 nan 8.360 nan 0.000 0.448 193 F N 1.679 121.636 119.950 0.011 0.000 2.154 193 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 193 F C 2.043 177.852 175.800 0.015 0.000 1.087 193 F CA 1.490 59.492 58.000 0.005 0.000 1.274 193 F CB -0.772 38.223 39.000 -0.008 0.000 1.009 193 F HN 0.137 nan 8.300 nan 0.000 0.485 194 A N -0.070 122.667 122.820 -0.137 0.000 1.948 194 A HA -0.232 4.088 4.320 0.000 0.000 0.220 194 A C 2.275 179.733 177.584 -0.210 0.000 1.177 194 A CA 1.969 53.878 52.037 -0.213 0.000 0.636 194 A CB -0.770 18.217 19.000 -0.022 0.000 0.815 194 A HN 0.472 nan 8.150 nan 0.000 0.449 195 E N -0.619 119.509 120.200 -0.119 0.000 2.112 195 E HA 0.007 4.357 4.350 0.000 0.000 0.190 195 E C 2.249 178.783 176.600 -0.110 0.000 0.979 195 E CA 1.006 57.355 56.400 -0.085 0.000 0.814 195 E CB -0.219 29.463 29.700 -0.031 0.000 0.762 195 E HN 0.548 nan 8.360 nan 0.000 0.460 196 A N 1.106 123.852 122.820 -0.123 0.000 2.016 196 A HA -0.044 4.276 4.320 0.000 0.000 0.217 196 A C 1.673 179.170 177.584 -0.146 0.000 1.162 196 A CA 0.306 52.297 52.037 -0.077 0.000 0.662 196 A CB -0.053 18.969 19.000 0.037 0.000 0.812 196 A HN -0.008 nan 8.150 nan 0.000 0.450 201 L N 1.874 123.129 121.223 0.054 0.000 2.319 201 L HA 0.551 4.891 4.340 0.000 0.000 0.281 201 L C 0.516 177.388 176.870 0.004 0.000 1.005 201 L CA -0.475 54.406 54.840 0.068 0.000 0.828 201 L CB 1.919 44.011 42.059 0.054 0.000 1.227 201 L HN 0.890 nan 8.230 nan 0.000 0.415 202 S N 2.677 118.390 115.700 0.021 0.000 2.672 202 S HA 0.479 4.949 4.470 0.000 0.000 0.276 202 S C -1.866 172.692 174.600 -0.070 0.000 1.207 202 S CA -1.276 56.913 58.200 -0.018 0.000 1.002 202 S CB 1.173 64.379 63.200 0.010 0.000 0.998 202 S HN 0.365 nan 8.310 nan 0.000 0.542 203 P HA -0.216 nan 4.420 nan 0.000 0.217 203 P C 1.329 178.576 177.300 -0.088 0.000 1.158 203 P CA 1.627 64.663 63.100 -0.106 0.000 0.887 203 P CB 0.017 31.673 31.700 -0.073 0.000 0.792 204 E N -0.705 119.473 120.200 -0.037 0.000 2.072 204 E HA -0.177 4.173 4.350 0.000 0.000 0.191 204 E C 1.639 178.251 176.600 0.021 0.000 0.985 204 E CA 0.915 57.312 56.400 -0.005 0.000 0.801 204 E CB -0.292 29.419 29.700 0.017 0.000 0.750 204 E HN 0.135 nan 8.360 nan 0.000 0.452 205 D N 0.286 120.716 120.400 0.050 0.000 2.149 205 D HA -0.160 4.480 4.640 0.000 0.000 0.198 205 D C 1.990 178.270 176.300 -0.034 0.000 0.990 205 D CA 0.935 55.001 54.000 0.109 0.000 0.839 205 D CB -0.101 40.846 40.800 0.246 0.000 0.948 205 D HN 0.203 nan 8.370 nan 0.000 0.460 206 R N 0.475 120.901 120.500 -0.123 0.000 2.090 206 R HA 0.069 4.409 4.340 0.000 0.000 0.228 206 R C 2.288 178.574 176.300 -0.024 0.000 1.110 206 R CA 0.880 56.853 56.100 -0.212 0.000 0.973 206 R CB -0.127 29.730 30.300 -0.739 0.000 0.869 206 R HN 0.064 nan 8.270 nan 0.000 0.440 207 A N 1.373 124.166 122.820 -0.045 0.000 1.898 207 A HA -0.168 4.152 4.320 0.000 0.000 0.216 207 A C 2.148 179.755 177.584 0.039 0.000 1.181 207 A CA 1.073 53.109 52.037 -0.003 0.000 0.620 207 A CB -0.432 18.558 19.000 -0.018 0.000 0.819 207 A HN 0.179 nan 8.150 nan 0.000 0.442 208 R N -0.240 120.288 120.500 0.045 0.000 2.082 208 R HA -0.134 4.206 4.340 0.000 0.000 0.234 208 R C 2.009 178.354 176.300 0.075 0.000 1.136 208 R CA 2.072 58.211 56.100 0.065 0.000 0.935 208 R CB -0.456 29.902 30.300 0.098 0.000 0.842 208 R HN 0.562 nan 8.270 nan 0.000 0.430 209 I N 0.564 121.185 120.570 0.085 0.000 2.226 209 I HA -0.267 3.903 4.170 0.000 0.000 0.245 209 I C 2.126 178.347 176.117 0.173 0.000 1.100 209 I CA 1.700 63.083 61.300 0.137 0.000 1.374 209 I CB -0.449 37.691 38.000 0.232 0.000 1.057 209 I HN 0.334 nan 8.210 nan 0.000 0.413 210 D N 0.857 121.386 120.400 0.215 0.000 2.123 210 D HA -0.291 4.349 4.640 0.000 0.000 0.196 210 D C 2.142 178.472 176.300 0.050 0.000 0.992 210 D CA 1.507 55.590 54.000 0.138 0.000 0.833 210 D CB 0.033 40.919 40.800 0.143 0.000 0.954 210 D HN 0.341 nan 8.370 nan 0.000 0.455 211 E N -0.851 119.376 120.200 0.046 0.000 2.107 211 E HA -0.090 4.260 4.350 0.000 0.000 0.191 211 E C 2.160 178.779 176.600 0.032 0.000 0.982 211 E CA 1.003 57.414 56.400 0.018 0.000 0.809 211 E CB -0.355 29.353 29.700 0.014 0.000 0.756 211 E HN 0.387 nan 8.360 nan 0.000 0.459 212 G N 0.425 109.257 108.800 0.054 0.000 2.442 212 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 212 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 212 G C 1.561 176.497 174.900 0.061 0.000 1.141 212 G CA 1.049 46.186 45.100 0.063 0.000 0.763 212 G HN 0.222 nan 8.290 nan 0.000 0.554 213 V N 0.130 120.073 119.914 0.048 0.000 2.300 213 V HA 0.016 4.136 4.120 0.000 0.000 0.241 213 V C 2.686 178.800 176.094 0.033 0.000 1.034 213 V CA 1.695 64.013 62.300 0.031 0.000 1.021 213 V CB -0.452 31.346 31.823 -0.043 0.000 0.662 213 V HN 0.312 nan 8.190 nan 0.000 0.458 214 R N 0.113 120.616 120.500 0.005 0.000 2.096 214 R HA -0.088 4.252 4.340 0.000 0.000 0.235 214 R C 1.883 178.194 176.300 0.019 0.000 1.127 214 R CA 1.095 57.197 56.100 0.004 0.000 0.968 214 R CB 0.048 30.325 30.300 -0.039 0.000 0.861 214 R HN 0.271 nan 8.270 nan 0.000 0.440 215 R N -0.165 120.336 120.500 0.002 0.000 2.426 215 R HA 0.179 4.519 4.340 0.000 0.000 0.263 215 R C 1.218 177.606 176.300 0.147 0.000 0.961 215 R CA 0.432 56.538 56.100 0.010 0.000 1.086 215 R CB 0.436 30.695 30.300 -0.068 0.000 1.186 215 R HN 0.234 nan 8.270 nan 0.000 0.537 216 A N 1.077 123.983 122.820 0.142 0.000 1.873 216 A HA -0.046 4.274 4.320 0.000 0.000 0.215 216 A C 2.267 179.934 177.584 0.138 0.000 1.186 216 A CA 1.610 53.722 52.037 0.124 0.000 0.616 216 A CB -0.317 18.743 19.000 0.100 0.000 0.823 216 A HN 0.296 nan 8.150 nan 0.000 0.442 217 A N -1.232 121.689 122.820 0.169 0.000 1.933 217 A HA -0.060 4.260 4.320 0.000 0.000 0.218 217 A C 2.066 179.655 177.584 0.008 0.000 1.175 217 A CA 1.601 53.675 52.037 0.062 0.000 0.628 217 A CB -0.803 18.190 19.000 -0.013 0.000 0.814 217 A HN 0.575 nan 8.150 nan 0.000 0.444 218 Y N -0.078 120.220 120.300 -0.003 0.000 2.145 218 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 218 Y C 2.643 178.546 175.900 0.004 0.000 1.145 218 Y CA 1.663 59.761 58.100 -0.003 0.000 1.148 218 Y CB -0.469 37.988 38.460 -0.005 0.000 0.981 218 Y HN 0.216 nan 8.280 nan 0.000 0.507 219 R N -0.082 120.523 120.500 0.175 0.000 2.096 219 R HA -0.134 4.206 4.340 0.000 0.000 0.235 219 R C 2.180 178.516 176.300 0.060 0.000 1.127 219 R CA 1.716 57.875 56.100 0.099 0.000 0.968 219 R CB -0.587 29.763 30.300 0.083 0.000 0.861 219 R HN 0.376 nan 8.270 nan 0.000 0.440 220 I N 0.682 121.280 120.570 0.047 0.000 2.202 220 I HA -0.268 3.902 4.170 0.000 0.000 0.242 220 I C 2.196 178.313 176.117 -0.001 0.000 1.091 220 I CA 1.039 62.348 61.300 0.015 0.000 1.368 220 I CB -0.260 37.739 38.000 -0.001 0.000 1.058 220 I HN 0.088 nan 8.210 nan 0.000 0.410 221 I N 0.648 121.208 120.570 -0.017 0.000 2.226 221 I HA -0.267 3.903 4.170 0.000 0.000 0.245 221 I C 2.570 178.686 176.117 -0.002 0.000 1.100 221 I CA 1.480 62.764 61.300 -0.026 0.000 1.374 221 I CB -1.341 36.612 38.000 -0.077 0.000 1.057 221 I HN 0.412 nan 8.210 nan 0.000 0.413 222 E N 1.066 121.275 120.200 0.015 0.000 2.209 222 E HA -0.192 4.158 4.350 0.000 0.000 0.196 222 E C 1.954 178.570 176.600 0.028 0.000 0.993 222 E CA 1.554 57.971 56.400 0.029 0.000 0.819 222 E CB 0.035 29.765 29.700 0.051 0.000 0.745 222 E HN 0.517 nan 8.360 nan 0.000 0.477 223 G N 0.021 108.837 108.800 0.027 0.000 2.944 223 G HA2 0.018 3.978 3.960 0.000 0.000 0.223 223 G HA3 0.018 3.978 3.960 0.000 0.000 0.223 223 G C 1.350 176.267 174.900 0.029 0.000 1.071 223 G CA 0.053 45.170 45.100 0.028 0.000 0.806 223 G HN 0.116 nan 8.290 nan 0.000 0.538 224 K N -0.599 119.816 120.400 0.025 0.000 2.491 224 K HA 0.314 4.634 4.320 0.000 0.000 0.211 224 K C 1.569 178.193 176.600 0.040 0.000 1.210 224 K CA 0.900 57.206 56.287 0.032 0.000 1.003 224 K CB 0.396 32.904 32.500 0.014 0.000 1.009 224 K HN 0.283 nan 8.250 nan 0.000 0.577 225 G N 0.660 109.475 108.800 0.025 0.000 2.234 225 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 225 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 225 G C 0.100 175.017 174.900 0.029 0.000 0.987 225 G CA 0.404 45.518 45.100 0.024 0.000 0.625 225 G HN 0.767 nan 8.290 nan 0.000 0.532 226 A N -1.891 120.955 122.820 0.044 0.000 2.540 226 A HA 0.977 5.297 4.320 0.000 0.000 0.291 226 A C -0.276 177.316 177.584 0.014 0.000 1.083 226 A CA 0.746 52.824 52.037 0.069 0.000 0.650 226 A CB 0.698 19.795 19.000 0.161 0.000 1.292 226 A HN 1.977 nan 8.150 nan 0.000 0.435 227 T N -1.858 112.713 114.554 0.029 0.000 2.886 227 T HA 0.716 5.066 4.350 0.000 0.000 0.292 227 T C -0.268 174.437 174.700 0.007 0.000 1.012 227 T CA 0.297 62.335 62.100 -0.105 0.000 0.982 227 T CB 1.128 69.974 68.868 -0.037 0.000 1.018 227 T HN 1.787 nan 8.240 nan 0.000 0.451 228 Y N -0.553 119.696 120.300 -0.084 0.000 2.510 228 Y HA 0.272 4.822 4.550 0.000 0.000 0.285 228 Y C 1.401 177.293 175.900 -0.013 0.000 1.089 228 Y CA -0.771 57.271 58.100 -0.097 0.000 1.007 228 Y CB -0.416 37.927 38.460 -0.196 0.000 1.372 228 Y HN 0.479 nan 8.280 nan 0.000 0.563 229 Y N 2.434 122.643 120.300 -0.152 0.000 2.097 229 Y HA -0.009 4.541 4.550 0.000 0.000 0.282 229 Y C 2.708 178.612 175.900 0.007 0.000 1.152 229 Y CA 1.742 59.836 58.100 -0.011 0.000 1.136 229 Y CB -1.059 37.347 38.460 -0.091 0.000 0.975 229 Y HN 0.350 nan 8.280 nan 0.000 0.498 230 G N -0.195 108.689 108.800 0.140 0.000 2.459 230 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 230 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 230 G C 1.719 176.664 174.900 0.073 0.000 1.183 230 G CA 1.130 46.281 45.100 0.086 0.000 0.776 230 G HN 0.356 nan 8.290 nan 0.000 0.552 231 I N 2.101 122.712 120.570 0.068 0.000 2.361 231 I HA 0.007 4.177 4.170 0.000 0.000 0.251 231 I C 2.698 178.852 176.117 0.061 0.000 1.133 231 I CA 1.311 62.643 61.300 0.052 0.000 1.413 231 I CB -0.794 37.241 38.000 0.057 0.000 1.073 231 I HN 0.103 nan 8.210 nan 0.000 0.424 232 G N -0.102 108.761 108.800 0.105 0.000 2.418 232 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 232 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 232 G C 1.715 176.660 174.900 0.075 0.000 1.158 232 G CA 0.782 45.947 45.100 0.109 0.000 0.771 232 G HN 0.586 nan 8.290 nan 0.000 0.545 233 A N 0.706 123.571 122.820 0.075 0.000 1.929 233 A HA 0.271 4.591 4.320 0.000 0.000 0.216 233 A C 2.676 180.266 177.584 0.010 0.000 1.176 233 A CA 1.834 53.894 52.037 0.039 0.000 0.628 233 A CB -0.921 18.104 19.000 0.041 0.000 0.816 233 A HN 0.476 nan 8.150 nan 0.000 0.444 234 G N 0.048 108.853 108.800 0.008 0.000 2.433 234 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 234 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 234 G C 1.561 176.424 174.900 -0.062 0.000 1.186 234 G CA 1.071 46.158 45.100 -0.022 0.000 0.779 234 G HN 0.403 nan 8.290 nan 0.000 0.543 235 L N 0.767 121.965 121.223 -0.042 0.000 2.079 235 L HA -0.091 4.249 4.340 0.000 0.000 0.210 235 L C 3.412 180.243 176.870 -0.065 0.000 1.081 235 L CA 1.021 55.826 54.840 -0.058 0.000 0.752 235 L CB -0.303 41.741 42.059 -0.025 0.000 0.896 235 L HN 0.320 nan 8.230 nan 0.000 0.433 236 A N -0.150 122.646 122.820 -0.040 0.000 1.940 236 A HA -0.272 4.048 4.320 0.000 0.000 0.219 236 A C 2.317 179.861 177.584 -0.065 0.000 1.176 236 A CA 1.913 53.925 52.037 -0.042 0.000 0.631 236 A CB -0.468 18.519 19.000 -0.023 0.000 0.814 236 A HN 0.286 nan 8.150 nan 0.000 0.446 237 R N -0.045 120.409 120.500 -0.077 0.000 2.075 237 R HA 0.020 4.360 4.340 0.000 0.000 0.232 237 R C 1.909 178.093 176.300 -0.193 0.000 1.126 237 R CA 1.522 57.565 56.100 -0.096 0.000 0.963 237 R CB -0.764 29.494 30.300 -0.070 0.000 0.858 237 R HN 0.525 nan 8.270 nan 0.000 0.435 238 L N -0.464 120.595 121.223 -0.273 0.000 2.131 238 L HA -0.150 4.190 4.340 0.000 0.000 0.210 238 L C 2.216 178.977 176.870 -0.181 0.000 1.092 238 L CA 0.884 55.522 54.840 -0.337 0.000 0.759 238 L CB -0.414 41.468 42.059 -0.295 0.000 0.903 238 L HN 0.054 nan 8.230 nan 0.000 0.435 239 V N 0.002 119.844 119.914 -0.120 0.000 2.295 239 V HA -0.305 3.815 4.120 0.000 0.000 0.246 239 V C 2.683 178.739 176.094 -0.063 0.000 1.049 239 V CA 2.055 64.309 62.300 -0.077 0.000 1.024 239 V CB -0.611 31.177 31.823 -0.059 0.000 0.648 239 V HN 0.463 nan 8.190 nan 0.000 0.447 240 R N 0.528 120.991 120.500 -0.063 0.000 2.081 240 R HA -0.166 4.174 4.340 0.000 0.000 0.235 240 R C 2.280 178.565 176.300 -0.025 0.000 1.131 240 R CA 1.802 57.878 56.100 -0.040 0.000 0.960 240 R CB -0.625 29.655 30.300 -0.034 0.000 0.856 240 R HN 0.448 nan 8.270 nan 0.000 0.436 241 A N 0.914 123.709 122.820 -0.041 0.000 1.917 241 A HA -0.191 4.129 4.320 0.000 0.000 0.219 241 A C 2.203 179.786 177.584 -0.002 0.000 1.182 241 A CA 1.863 53.901 52.037 0.002 0.000 0.633 241 A CB -0.619 18.349 19.000 -0.053 0.000 0.819 241 A HN 0.430 nan 8.150 nan 0.000 0.448 242 I N -1.193 119.357 120.570 -0.033 0.000 2.202 242 I HA -0.197 3.973 4.170 0.000 0.000 0.242 242 I C 2.137 178.247 176.117 -0.012 0.000 1.091 242 I CA 0.813 62.100 61.300 -0.022 0.000 1.368 242 I CB -0.254 37.725 38.000 -0.035 0.000 1.058 242 I HN 0.208 nan 8.210 nan 0.000 0.410 243 L N 0.325 121.537 121.223 -0.017 0.000 2.201 243 L HA -0.136 4.204 4.340 0.000 0.000 0.212 243 L C 2.396 179.264 176.870 -0.003 0.000 1.105 243 L CA 1.966 56.799 54.840 -0.011 0.000 0.775 243 L CB -1.065 40.985 42.059 -0.015 0.000 0.913 243 L HN 0.398 nan 8.230 nan 0.000 0.440 244 T N -5.673 108.881 114.554 0.000 0.000 3.105 244 T HA 0.112 4.462 4.350 0.000 0.000 0.253 244 T C 0.741 175.449 174.700 0.012 0.000 1.047 244 T CA 0.127 62.231 62.100 0.006 0.000 0.944 244 T CB -0.149 68.725 68.868 0.009 0.000 1.016 244 T HN 0.167 nan 8.240 nan 0.000 0.544 245 D N 1.842 122.250 120.400 0.013 0.000 2.751 245 D HA -0.213 4.427 4.640 0.000 0.000 0.233 245 D C 0.833 177.148 176.300 0.026 0.000 1.149 245 D CA 1.012 55.022 54.000 0.017 0.000 0.682 245 D CB -1.334 39.473 40.800 0.013 0.000 1.068 245 D HN 0.800 nan 8.370 nan 0.000 0.429 246 E N 1.147 121.369 120.200 0.037 0.000 2.130 246 E HA -0.264 4.086 4.350 0.000 0.000 0.196 246 E C 0.517 177.147 176.600 0.050 0.000 0.998 246 E CA 1.676 58.107 56.400 0.051 0.000 0.806 246 E CB 0.008 29.758 29.700 0.084 0.000 0.738 246 E HN 0.452 nan 8.360 nan 0.000 0.459 247 K N -0.293 120.142 120.400 0.058 0.000 3.117 247 K HA -0.147 4.173 4.320 0.000 0.000 0.269 247 K C -0.001 176.618 176.600 0.032 0.000 1.098 247 K CA 0.286 56.598 56.287 0.042 0.000 0.785 247 K CB -2.126 30.386 32.500 0.020 0.000 1.242 247 K HN 0.365 nan 8.250 nan 0.000 0.491 248 G N 0.065 108.913 108.800 0.081 0.000 2.504 248 G HA2 0.508 4.468 3.960 0.000 0.000 0.288 248 G HA3 0.508 4.468 3.960 0.000 0.000 0.288 248 G C -0.097 174.718 174.900 -0.142 0.000 1.182 248 G CA -0.632 44.443 45.100 -0.042 0.000 0.894 248 G HN 0.049 nan 8.290 nan 0.000 0.521 249 V N 0.839 120.517 119.914 -0.395 0.000 2.394 249 V HA 0.491 4.611 4.120 0.000 0.000 0.282 249 V C -0.978 174.767 176.094 -0.581 0.000 1.031 249 V CA -0.280 61.827 62.300 -0.321 0.000 0.881 249 V CB 0.363 32.060 31.823 -0.211 0.000 0.982 249 V HN 0.600 nan 8.190 nan 0.000 0.451 250 Y N 0.996 121.268 120.300 -0.046 0.000 2.504 250 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 250 Y C 0.548 176.401 175.900 -0.079 0.000 1.023 250 Y CA -1.114 56.966 58.100 -0.034 0.000 1.020 250 Y CB 2.121 40.559 38.460 -0.036 0.000 1.282 250 Y HN 0.608 nan 8.280 nan 0.000 0.454 251 T N 0.439 115.045 114.554 0.088 0.000 3.414 251 T HA 0.509 4.859 4.350 0.000 0.000 0.304 251 T C -0.307 174.385 174.700 -0.013 0.000 1.241 251 T CA -0.511 61.570 62.100 -0.031 0.000 1.076 251 T CB -1.393 67.455 68.868 -0.033 0.000 1.134 251 T HN 0.513 nan 8.240 nan 0.000 0.759 252 V N 0.161 120.063 119.914 -0.020 0.000 2.769 252 V HA 0.780 4.899 4.120 0.000 0.000 0.312 252 V C 0.345 176.408 176.094 -0.051 0.000 1.058 252 V CA -1.158 61.123 62.300 -0.033 0.000 0.952 252 V CB 1.635 33.443 31.823 -0.025 0.000 1.019 252 V HN 0.611 nan 8.190 nan 0.000 0.445 253 S N 1.522 117.197 115.700 -0.042 0.000 2.565 253 S HA 0.807 5.277 4.470 0.000 0.000 0.274 253 S C -0.098 174.485 174.600 -0.029 0.000 1.309 253 S CA 0.367 58.544 58.200 -0.037 0.000 1.043 253 S CB 0.461 63.651 63.200 -0.017 0.000 0.939 253 S HN 1.973 nan 8.310 nan 0.000 0.504 254 A N 3.473 126.268 122.820 -0.041 0.000 2.605 254 A HA 0.550 4.870 4.320 0.000 0.000 0.294 254 A C -1.037 176.517 177.584 -0.049 0.000 1.062 254 A CA -0.827 51.193 52.037 -0.029 0.000 0.682 254 A CB 0.406 19.380 19.000 -0.042 0.000 1.278 254 A HN 0.877 nan 8.150 nan 0.000 0.410 255 F N 2.228 122.038 119.950 -0.233 0.000 2.571 255 F HA 0.371 4.898 4.527 0.000 0.000 0.390 255 F C 0.392 176.047 175.800 -0.243 0.000 1.043 255 F CA 1.278 59.088 58.000 -0.316 0.000 1.164 255 F CB 0.426 38.958 39.000 -0.780 0.000 1.049 255 F HN 0.427 nan 8.300 nan 0.000 0.552 256 T N 8.959 123.095 114.554 -0.697 0.000 2.770 256 T HA 0.231 4.581 4.350 0.000 0.000 0.283 256 T C -1.718 172.603 174.700 -0.632 0.000 0.988 256 T CA -1.093 60.720 62.100 -0.479 0.000 0.957 256 T CB 1.723 70.428 68.868 -0.272 0.000 0.930 256 T HN 0.345 nan 8.240 nan 0.000 0.443 257 P HA -0.110 nan 4.420 nan 0.000 0.213 257 P C 0.328 177.522 177.300 -0.177 0.000 1.170 257 P CA 1.185 64.163 63.100 -0.202 0.000 0.902 257 P CB 0.374 32.056 31.700 -0.031 0.000 0.789 258 E N -0.824 119.303 120.200 -0.121 0.000 2.304 258 E HA 0.385 4.735 4.350 0.000 0.000 0.277 258 E C -1.986 174.576 176.600 -0.063 0.000 0.898 258 E CA -0.772 55.576 56.400 -0.087 0.000 0.764 258 E CB 2.381 32.051 29.700 -0.050 0.000 1.216 258 E HN -0.207 nan 8.360 nan 0.000 0.419 259 V N 4.474 124.350 119.914 -0.064 0.000 2.488 259 V HA 0.299 4.419 4.120 0.000 0.000 0.293 259 V C -0.331 175.747 176.094 -0.026 0.000 1.027 259 V CA -0.173 62.107 62.300 -0.033 0.000 0.862 259 V CB 1.257 33.051 31.823 -0.047 0.000 1.008 259 V HN 0.890 nan 8.190 nan 0.000 0.428 260 E N 4.594 124.785 120.200 -0.015 0.000 2.660 260 E HA -0.209 4.141 4.350 0.000 0.000 0.260 260 E C 1.093 177.685 176.600 -0.013 0.000 1.122 260 E CA 2.035 58.428 56.400 -0.011 0.000 0.755 260 E CB -1.285 28.413 29.700 -0.003 0.000 1.345 260 E HN 1.958 nan 8.360 nan 0.000 0.421 261 G N -2.479 106.310 108.800 -0.019 0.000 2.313 261 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 261 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 261 G C 0.315 175.209 174.900 -0.010 0.000 1.023 261 G CA 0.276 45.369 45.100 -0.012 0.000 0.626 261 G HN 1.227 nan 8.290 nan 0.000 0.503 262 V N 0.990 120.892 119.914 -0.019 0.000 2.583 262 V HA 0.783 4.903 4.120 0.000 0.000 0.287 262 V C 0.764 176.827 176.094 -0.052 0.000 1.051 262 V CA -0.985 61.301 62.300 -0.022 0.000 1.010 262 V CB 1.323 33.128 31.823 -0.029 0.000 0.988 262 V HN 0.425 nan 8.190 nan 0.000 0.478 263 L N 3.283 124.482 121.223 -0.041 0.000 2.399 263 L HA 0.482 4.822 4.340 0.000 0.000 0.265 263 L C 0.830 177.619 176.870 -0.136 0.000 1.089 263 L CA -0.744 54.057 54.840 -0.064 0.000 0.802 263 L CB 0.737 42.798 42.059 0.005 0.000 1.180 263 L HN 0.837 nan 8.230 nan 0.000 0.454 264 E N 0.243 120.314 120.200 -0.215 0.000 2.173 264 E HA -0.208 4.142 4.350 0.000 0.000 0.160 264 E C -0.812 175.557 176.600 -0.385 0.000 1.581 264 E CA 0.121 56.281 56.400 -0.401 0.000 0.618 264 E CB -0.679 29.095 29.700 0.122 0.000 1.049 264 E HN 0.287 nan 8.360 nan 0.000 0.311 265 V N 0.447 120.069 119.914 -0.486 0.000 3.078 265 V HA 0.549 4.669 4.120 0.000 0.000 0.311 265 V C -0.803 175.119 176.094 -0.286 0.000 1.138 265 V CA -0.528 61.605 62.300 -0.279 0.000 1.007 265 V CB 2.828 34.542 31.823 -0.183 0.000 1.045 265 V HN 0.212 nan 8.190 nan 0.000 0.432 266 S N 5.048 120.671 115.700 -0.127 0.000 2.456 266 S HA 0.860 5.330 4.470 0.000 0.000 0.316 266 S C -0.777 173.784 174.600 -0.065 0.000 1.089 266 S CA -0.457 57.691 58.200 -0.087 0.000 1.101 266 S CB 0.938 64.142 63.200 0.007 0.000 0.995 266 S HN 0.863 nan 8.310 nan 0.000 0.468 267 L N 0.120 121.297 121.223 -0.076 0.000 2.654 267 L HA 0.749 5.089 4.340 0.000 0.000 0.257 267 L C -0.464 176.368 176.870 -0.063 0.000 1.093 267 L CA -0.987 53.821 54.840 -0.053 0.000 0.903 267 L CB 1.049 43.077 42.059 -0.051 0.000 1.520 267 L HN 0.278 nan 8.230 nan 0.000 0.402 268 S N 1.076 116.744 115.700 -0.053 0.000 2.439 268 S HA 0.772 5.242 4.470 0.000 0.000 0.282 268 S C -0.400 174.134 174.600 -0.111 0.000 1.170 268 S CA -0.358 57.798 58.200 -0.073 0.000 1.054 268 S CB -0.176 62.991 63.200 -0.055 0.000 0.956 268 S HN 0.423 nan 8.310 nan 0.000 0.490 269 L N 4.161 125.292 121.223 -0.154 0.000 2.333 269 L HA 0.532 4.872 4.340 0.000 0.000 0.263 269 L C -2.498 174.196 176.870 -0.293 0.000 1.014 269 L CA -3.010 51.687 54.840 -0.237 0.000 0.820 269 L CB 1.985 43.889 42.059 -0.258 0.000 1.352 269 L HN 0.300 nan 8.230 nan 0.000 0.421 270 P HA 0.157 nan 4.420 nan 0.000 0.263 270 P C -1.273 175.841 177.300 -0.311 0.000 1.195 270 P CA 0.204 63.022 63.100 -0.470 0.000 0.762 270 P CB 0.374 31.593 31.700 -0.803 0.000 0.799 271 R N 2.735 123.129 120.500 -0.177 0.000 2.771 271 R HA 0.559 4.899 4.340 0.000 0.000 0.274 271 R C -0.437 175.836 176.300 -0.044 0.000 0.987 271 R CA -1.061 54.965 56.100 -0.124 0.000 0.908 271 R CB 1.904 32.148 30.300 -0.093 0.000 1.213 271 R HN 0.376 nan 8.270 nan 0.000 0.468 272 I N 2.948 123.494 120.570 -0.040 0.000 2.337 272 I HA 0.121 4.291 4.170 0.000 0.000 0.291 272 I C -0.552 175.589 176.117 0.041 0.000 1.046 272 I CA -0.597 60.703 61.300 -0.000 0.000 1.324 272 I CB 0.891 38.880 38.000 -0.018 0.000 1.409 272 I HN 0.203 nan 8.210 nan 0.000 0.494 273 L N 7.835 129.126 121.223 0.113 0.000 2.265 273 L HA 0.733 5.073 4.340 0.000 0.000 0.289 273 L C 0.140 177.054 176.870 0.073 0.000 1.033 273 L CA 0.368 55.266 54.840 0.097 0.000 0.814 273 L CB 0.750 42.887 42.059 0.131 0.000 1.203 273 L HN 0.591 nan 8.230 nan 0.000 0.423 274 G N 2.605 111.426 108.800 0.035 0.000 3.211 274 G HA2 0.548 4.508 3.960 0.000 0.000 0.262 274 G HA3 0.548 4.508 3.960 0.000 0.000 0.262 274 G C 0.405 175.312 174.900 0.011 0.000 1.352 274 G CA -0.177 44.938 45.100 0.026 0.000 1.004 274 G HN 0.781 nan 8.290 nan 0.000 0.559 275 A N -1.143 121.683 122.820 0.010 0.000 2.084 275 A HA 0.157 4.477 4.320 0.000 0.000 0.221 275 A C 2.045 179.631 177.584 0.003 0.000 1.161 275 A CA 2.282 54.322 52.037 0.004 0.000 0.653 275 A CB -0.515 18.488 19.000 0.005 0.000 0.802 275 A HN 1.361 nan 8.150 nan 0.000 0.457 276 G N -2.075 106.729 108.800 0.006 0.000 3.502 276 G HA2 0.500 4.460 3.960 0.000 0.000 0.267 276 G HA3 0.500 4.460 3.960 0.000 0.000 0.267 276 G C 0.810 175.714 174.900 0.006 0.000 1.090 276 G CA 0.538 45.642 45.100 0.006 0.000 0.795 276 G HN 1.538 nan 8.290 nan 0.000 0.535 277 G N -0.604 108.197 108.800 0.003 0.000 2.508 277 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 277 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 277 G C -0.150 174.751 174.900 0.003 0.000 1.287 277 G CA -0.401 44.699 45.100 0.000 0.000 0.916 277 G HN 0.725 nan 8.290 nan 0.000 0.574 278 V N 1.544 121.457 119.914 -0.001 0.000 2.540 278 V HA 0.359 4.479 4.120 0.000 0.000 0.297 278 V C 1.419 177.510 176.094 -0.004 0.000 1.024 278 V CA 1.934 64.230 62.300 -0.006 0.000 1.105 278 V CB 1.407 33.218 31.823 -0.021 0.000 0.938 278 V HN 0.854 nan 8.190 nan 0.000 0.482 279 E N 3.129 123.326 120.200 -0.005 0.000 2.630 279 E HA 0.413 4.763 4.350 0.000 0.000 0.218 279 E C 0.348 176.943 176.600 -0.008 0.000 0.977 279 E CA 0.482 56.882 56.400 -0.001 0.000 1.038 279 E CB 0.792 30.495 29.700 0.006 0.000 1.051 279 E HN 0.892 nan 8.360 nan 0.000 0.487 280 G N -0.058 108.726 108.800 -0.028 0.000 2.384 280 G HA2 0.188 4.148 3.960 0.000 0.000 0.300 280 G HA3 0.188 4.148 3.960 0.000 0.000 0.300 280 G C -0.954 173.881 174.900 -0.108 0.000 1.582 280 G CA -0.719 44.357 45.100 -0.040 0.000 0.875 280 G HN -0.033 nan 8.290 nan 0.000 0.628 281 T N -0.026 114.426 114.554 -0.169 0.000 2.888 281 T HA 0.626 4.976 4.350 0.000 0.000 0.284 281 T C -0.247 174.159 174.700 -0.490 0.000 1.017 281 T CA -0.524 61.324 62.100 -0.419 0.000 1.022 281 T CB 1.935 70.384 68.868 -0.699 0.000 1.013 281 T HN 0.805 nan 8.240 nan 0.000 0.465 282 V N 3.399 122.997 119.914 -0.527 0.000 2.289 282 V HA 0.267 4.387 4.120 0.000 0.000 0.272 282 V C -1.178 174.693 176.094 -0.372 0.000 1.026 282 V CA -1.051 61.055 62.300 -0.323 0.000 0.807 282 V CB -0.465 31.242 31.823 -0.193 0.000 1.044 282 V HN 0.802 nan 8.190 nan 0.000 0.443 283 Y N 5.937 126.194 120.300 -0.071 0.000 2.584 283 Y HA 0.426 4.976 4.550 -0.000 0.000 0.351 283 Y C -1.076 174.808 175.900 -0.026 0.000 1.030 283 Y CA -2.410 55.652 58.100 -0.063 0.000 1.332 283 Y CB -0.197 38.237 38.460 -0.044 0.000 1.148 283 Y HN 0.450 nan 8.280 nan 0.000 0.528 284 P HA 0.143 nan 4.420 nan 0.000 0.278 284 P C -0.348 177.023 177.300 0.118 0.000 1.258 284 P CA -0.673 62.499 63.100 0.121 0.000 0.811 284 P CB 1.522 33.325 31.700 0.172 0.000 1.063 285 S N 0.391 116.159 115.700 0.113 0.000 2.531 285 S HA 0.305 4.775 4.470 0.000 0.000 0.279 285 S C -0.222 174.437 174.600 0.099 0.000 1.305 285 S CA -0.362 57.893 58.200 0.093 0.000 1.058 285 S CB -0.730 62.520 63.200 0.083 0.000 0.899 285 S HN 0.256 nan 8.310 nan 0.000 0.493 286 L N 4.059 125.332 121.223 0.083 0.000 2.333 286 L HA 0.580 4.920 4.340 0.000 0.000 0.269 286 L C 0.396 177.310 176.870 0.073 0.000 1.010 286 L CA -0.150 54.740 54.840 0.083 0.000 0.818 286 L CB 1.924 44.025 42.059 0.069 0.000 1.306 286 L HN 0.831 nan 8.230 nan 0.000 0.430 287 S N 1.439 117.186 115.700 0.079 0.000 2.672 287 S HA 0.543 5.013 4.470 0.000 0.000 0.276 287 S C -2.065 172.566 174.600 0.052 0.000 1.207 287 S CA -1.085 57.155 58.200 0.067 0.000 1.002 287 S CB 1.301 64.548 63.200 0.079 0.000 0.998 287 S HN 0.481 nan 8.310 nan 0.000 0.542 288 P HA -0.140 nan 4.420 nan 0.000 0.216 288 P C 0.962 178.280 177.300 0.031 0.000 1.157 288 P CA 1.552 64.670 63.100 0.030 0.000 0.880 288 P CB -0.028 31.686 31.700 0.023 0.000 0.791 289 E N -0.259 119.962 120.200 0.034 0.000 2.072 289 E HA -0.177 4.173 4.350 0.000 0.000 0.191 289 E C 1.923 178.548 176.600 0.042 0.000 0.985 289 E CA 1.244 57.664 56.400 0.033 0.000 0.801 289 E CB -0.906 28.813 29.700 0.032 0.000 0.750 289 E HN 0.442 nan 8.360 nan 0.000 0.452 290 E N 0.428 120.663 120.200 0.059 0.000 2.106 290 E HA -0.140 4.210 4.350 0.000 0.000 0.192 290 E C 2.165 178.792 176.600 0.046 0.000 0.984 290 E CA 0.722 57.161 56.400 0.064 0.000 0.806 290 E CB -0.093 29.662 29.700 0.091 0.000 0.750 290 E HN 0.093 nan 8.360 nan 0.000 0.458 291 R N 0.817 121.342 120.500 0.041 0.000 2.115 291 R HA -0.115 4.225 4.340 0.000 0.000 0.226 291 R C 1.940 178.254 176.300 0.022 0.000 1.100 291 R CA 0.907 57.025 56.100 0.031 0.000 0.980 291 R CB 0.223 30.541 30.300 0.029 0.000 0.875 291 R HN 0.038 nan 8.270 nan 0.000 0.445 292 E N 0.488 120.702 120.200 0.022 0.000 2.047 292 E HA -0.139 4.211 4.350 0.000 0.000 0.191 292 E C 1.873 178.482 176.600 0.015 0.000 0.987 292 E CA 1.337 57.747 56.400 0.017 0.000 0.799 292 E CB -0.311 29.398 29.700 0.016 0.000 0.752 292 E HN 0.407 nan 8.360 nan 0.000 0.449 293 A N 1.329 124.160 122.820 0.018 0.000 1.902 293 A HA -0.172 4.148 4.320 0.000 0.000 0.217 293 A C 2.281 179.872 177.584 0.012 0.000 1.181 293 A CA 1.450 53.496 52.037 0.015 0.000 0.623 293 A CB -0.689 18.323 19.000 0.020 0.000 0.818 293 A HN 0.251 nan 8.150 nan 0.000 0.443 294 L N -0.211 121.020 121.223 0.013 0.000 2.046 294 L HA -0.145 4.195 4.340 0.000 0.000 0.208 294 L C 2.465 179.336 176.870 0.002 0.000 1.077 294 L CA 2.325 57.169 54.840 0.006 0.000 0.747 294 L CB -0.576 41.488 42.059 0.009 0.000 0.896 294 L HN 0.432 nan 8.230 nan 0.000 0.432 295 R N -0.500 120.003 120.500 0.005 0.000 2.073 295 R HA -0.187 4.153 4.340 0.000 0.000 0.234 295 R C 2.556 178.858 176.300 0.003 0.000 1.134 295 R CA 1.693 57.794 56.100 0.002 0.000 0.952 295 R CB -0.336 29.968 30.300 0.005 0.000 0.850 295 R HN 0.392 nan 8.270 nan 0.000 0.433 296 R N -0.077 120.426 120.500 0.007 0.000 2.081 296 R HA -0.113 4.227 4.340 0.000 0.000 0.235 296 R C 2.347 178.651 176.300 0.006 0.000 1.131 296 R CA 1.803 57.908 56.100 0.008 0.000 0.960 296 R CB -0.410 29.895 30.300 0.009 0.000 0.856 296 R HN 0.150 nan 8.270 nan 0.000 0.436 297 S N -0.145 115.557 115.700 0.003 0.000 2.365 297 S HA -0.187 4.283 4.470 0.000 0.000 0.225 297 S C 1.948 176.544 174.600 -0.005 0.000 1.039 297 S CA 1.513 59.714 58.200 0.001 0.000 1.033 297 S CB -0.226 62.974 63.200 0.000 0.000 0.887 297 S HN 0.548 nan 8.310 nan 0.000 0.447 298 A N 0.913 123.726 122.820 -0.012 0.000 1.898 298 A HA -0.065 4.255 4.320 0.000 0.000 0.216 298 A C 1.975 179.548 177.584 -0.019 0.000 1.181 298 A CA 1.559 53.581 52.037 -0.025 0.000 0.620 298 A CB -0.663 18.317 19.000 -0.033 0.000 0.819 298 A HN 0.720 nan 8.150 nan 0.000 0.442 299 E N -0.214 119.985 120.200 -0.002 0.000 2.077 299 E HA -0.153 4.197 4.350 0.000 0.000 0.193 299 E C 1.876 178.489 176.600 0.022 0.000 0.989 299 E CA 1.196 57.605 56.400 0.015 0.000 0.800 299 E CB -0.323 29.392 29.700 0.024 0.000 0.746 299 E HN 0.700 nan 8.360 nan 0.000 0.452 300 I N 1.082 121.661 120.570 0.016 0.000 2.163 300 I HA -0.296 3.874 4.170 0.000 0.000 0.243 300 I C 2.369 178.495 176.117 0.015 0.000 1.085 300 I CA 1.151 62.463 61.300 0.020 0.000 1.347 300 I CB -0.215 37.793 38.000 0.014 0.000 1.044 300 I HN 0.111 nan 8.210 nan 0.000 0.408 301 L N 0.340 121.562 121.223 -0.001 0.000 2.201 301 L HA -0.186 4.154 4.340 0.000 0.000 0.212 301 L C 2.482 179.335 176.870 -0.027 0.000 1.105 301 L CA 0.888 55.720 54.840 -0.012 0.000 0.775 301 L CB -0.410 41.635 42.059 -0.024 0.000 0.913 301 L HN 0.173 nan 8.230 nan 0.000 0.440 302 K N 0.543 120.919 120.400 -0.039 0.000 2.116 302 K HA -0.158 4.162 4.320 0.000 0.000 0.203 302 K C 1.876 178.459 176.600 -0.028 0.000 1.052 302 K CA 1.165 57.390 56.287 -0.104 0.000 0.952 302 K CB 0.054 32.496 32.500 -0.097 0.000 0.729 302 K HN 0.013 nan 8.250 nan 0.000 0.446 303 E N 0.102 120.347 120.200 0.074 0.000 2.023 303 E HA -0.119 4.231 4.350 0.000 0.000 0.196 303 E C 1.788 178.472 176.600 0.139 0.000 1.003 303 E CA 1.824 58.315 56.400 0.151 0.000 0.809 303 E CB -0.459 29.302 29.700 0.102 0.000 0.755 303 E HN 0.360 nan 8.360 nan 0.000 0.449 304 A N 0.635 123.503 122.820 0.081 0.000 1.908 304 A HA -0.186 4.134 4.320 0.000 0.000 0.218 304 A C 2.395 180.042 177.584 0.105 0.000 1.181 304 A CA 2.325 54.408 52.037 0.078 0.000 0.627 304 A CB -1.066 17.960 19.000 0.043 0.000 0.818 304 A HN 0.354 nan 8.150 nan 0.000 0.445 305 A N -1.432 121.431 122.820 0.072 0.000 1.933 305 A HA -0.006 4.314 4.320 0.000 0.000 0.218 305 A C 1.943 179.625 177.584 0.164 0.000 1.175 305 A CA 1.623 53.718 52.037 0.097 0.000 0.628 305 A CB -0.676 18.319 19.000 -0.009 0.000 0.814 305 A HN 0.440 nan 8.150 nan 0.000 0.444 306 F N 0.110 120.121 119.950 0.101 0.000 2.146 306 F HA -0.016 4.511 4.527 0.000 0.000 0.298 306 F C 2.795 178.620 175.800 0.042 0.000 1.096 306 F CA 0.362 58.401 58.000 0.066 0.000 1.275 306 F CB -0.899 38.129 39.000 0.047 0.000 1.008 306 F HN 0.263 nan 8.300 nan 0.000 0.480 307 A N -0.535 122.436 122.820 0.252 0.000 1.940 307 A HA -0.170 4.150 4.320 0.000 0.000 0.219 307 A C 2.020 179.673 177.584 0.114 0.000 1.176 307 A CA 1.472 53.594 52.037 0.142 0.000 0.631 307 A CB -0.912 18.155 19.000 0.111 0.000 0.814 307 A HN 0.278 nan 8.150 nan 0.000 0.446 308 L N -1.353 119.964 121.223 0.157 0.000 2.492 308 L HA 0.232 4.572 4.340 0.000 0.000 0.223 308 L C 1.545 178.404 176.870 -0.019 0.000 1.132 308 L CA 1.158 56.099 54.840 0.168 0.000 0.850 308 L CB -0.592 41.691 42.059 0.374 0.000 0.966 308 L HN 0.689 nan 8.230 nan 0.000 0.454 309 G N -1.409 107.375 108.800 -0.027 0.000 2.248 309 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 309 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 309 G C -0.075 174.526 174.900 -0.498 0.000 1.085 309 G CA -0.016 44.953 45.100 -0.218 0.000 0.845 309 G HN 0.117 nan 8.290 nan 0.000 0.494 310 F N 0.000 120.012 119.950 0.103 0.000 2.286 310 F HA 0.000 4.527 4.527 0.000 0.000 0.279 310 F CA 0.000 58.038 58.000 0.063 0.000 1.383 310 F CB 0.000 39.027 39.000 0.044 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574