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 2gp4_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXHSVVQSVT DRIIARSKAS REAYLAALND ARNHXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKACQEVG DATA SEQUENCE SVAQVAXXVP XXCDGVTQGQ PGXELSLLSR EVIAXATAVG LSHNXFDGAL DATA SEQUENCE LLGICXKIVP GLLIGALSFG HLPXLFVPAG PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQLXLEVXGL QLPGSSFVNP DATA SEQUENCE DDPLREALNK XAAKQVCRLT ELGTQYSPIG EVVNEKSIVN GIVALLATGG DATA SEQUENCE STNLTXHIVA AARAAGIIVN WDDFSELSDA VPLLARVYPN GHADINHFHA DATA SEQUENCE AGGXAFLIKE LLDAGLLHED VNTVAGYGLR RYTQEPKLLD GELRWVDGPT DATA SEQUENCE VSLDTEVLTS VATPFQNNGG LKLLKGNLGR AVIKVSAVQP QHRVVEAPAV DATA SEQUENCE VIDDQNKLDA LFKSGALDRD CVVVVKGQGP KANGXPELHK LTPLLGSLQD DATA SEQUENCE KGFKVALXTD GRXSGASGKV PAAIHLTPEA IDGGLIAKVQ DGDLIRVDAL DATA SEQUENCE TGELSLLVSD TELATRTATE IDLRHSRYGX GRELFGVLRS NLSSPETGAR DATA SEQUENCE STSAIDELY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.317 175.328 -0.018 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 3 S N 2.351 118.010 115.700 -0.070 0.000 2.400 3 S HA -0.137 3.946 4.470 -0.645 0.000 0.232 3 S C 1.819 176.482 174.600 0.104 0.000 1.025 3 S CA 1.507 59.710 58.200 0.005 0.000 0.993 3 S CB -0.353 62.812 63.200 -0.058 0.000 0.808 3 S HN 0.278 nan 8.310 nan 0.000 0.478 4 V N 1.650 121.727 119.914 0.271 0.000 2.307 4 V HA -0.106 3.626 4.120 -0.645 0.000 0.245 4 V C 2.637 178.792 176.094 0.100 0.000 1.045 4 V CA 1.495 63.909 62.300 0.189 0.000 1.024 4 V CB -0.817 31.128 31.823 0.204 0.000 0.651 4 V HN 0.452 nan 8.190 nan 0.000 0.449 5 V N -0.255 119.713 119.914 0.090 0.000 2.343 5 V HA -0.298 3.434 4.120 -0.645 0.000 0.247 5 V C 2.483 178.608 176.094 0.053 0.000 1.051 5 V CA 2.193 64.495 62.300 0.002 0.000 1.036 5 V CB -0.715 31.051 31.823 -0.095 0.000 0.654 5 V HN 0.525 nan 8.190 nan 0.000 0.451 6 Q N 1.094 120.930 119.800 0.061 0.000 2.084 6 Q HA -0.174 3.778 4.340 -0.645 0.000 0.202 6 Q C 2.435 178.477 176.000 0.070 0.000 0.978 6 Q CA 2.318 58.173 55.803 0.088 0.000 0.844 6 Q CB -0.515 28.258 28.738 0.058 0.000 0.898 6 Q HN 0.792 nan 8.270 nan 0.000 0.426 7 S N -1.692 114.040 115.700 0.054 0.000 2.387 7 S HA -0.061 4.022 4.470 -0.645 0.000 0.226 7 S C 1.959 176.578 174.600 0.030 0.000 1.026 7 S CA 1.038 59.261 58.200 0.039 0.000 0.972 7 S CB -0.568 62.654 63.200 0.037 0.000 0.814 7 S HN 0.182 nan 8.310 nan 0.000 0.477 8 V N 2.245 122.177 119.914 0.029 0.000 2.358 8 V HA -0.134 3.599 4.120 -0.645 0.000 0.246 8 V C 2.889 178.986 176.094 0.005 0.000 1.047 8 V CA 2.219 64.525 62.300 0.010 0.000 1.035 8 V CB -1.500 30.318 31.823 -0.008 0.000 0.658 8 V HN 0.588 nan 8.190 nan 0.000 0.452 9 T N -0.244 114.329 114.554 0.031 0.000 2.684 9 T HA -0.212 3.751 4.350 -0.645 0.000 0.267 9 T C 1.665 176.360 174.700 -0.009 0.000 1.036 9 T CA 1.779 63.888 62.100 0.016 0.000 1.148 9 T CB -0.388 68.532 68.868 0.087 0.000 0.863 9 T HN 0.469 nan 8.240 nan 0.000 0.436 10 D N 0.559 120.966 120.400 0.012 0.000 2.117 10 D HA -0.062 4.191 4.640 -0.645 0.000 0.197 10 D C 2.255 178.554 176.300 -0.002 0.000 0.987 10 D CA 0.872 54.875 54.000 0.004 0.000 0.829 10 D CB -0.277 40.532 40.800 0.015 0.000 0.961 10 D HN 0.310 nan 8.370 nan 0.000 0.460 11 R N 0.469 120.970 120.500 0.002 0.000 2.081 11 R HA -0.058 3.894 4.340 -0.645 0.000 0.235 11 R C 2.460 178.755 176.300 -0.008 0.000 1.131 11 R CA 0.769 56.869 56.100 0.000 0.000 0.960 11 R CB -0.236 30.068 30.300 0.006 0.000 0.856 11 R HN 0.134 nan 8.270 nan 0.000 0.436 12 I N 0.477 121.036 120.570 -0.018 0.000 2.226 12 I HA -0.299 3.483 4.170 -0.645 0.000 0.245 12 I C 2.166 178.265 176.117 -0.030 0.000 1.100 12 I CA 1.280 62.563 61.300 -0.029 0.000 1.374 12 I CB -0.175 37.796 38.000 -0.047 0.000 1.057 12 I HN 0.222 nan 8.210 nan 0.000 0.413 13 I N 0.671 121.223 120.570 -0.031 0.000 2.226 13 I HA -0.292 3.490 4.170 -0.645 0.000 0.245 13 I C 2.732 178.840 176.117 -0.015 0.000 1.100 13 I CA 1.461 62.744 61.300 -0.028 0.000 1.374 13 I CB -0.416 37.566 38.000 -0.031 0.000 1.057 13 I HN 0.180 nan 8.210 nan 0.000 0.413 14 A N 0.395 123.209 122.820 -0.010 0.000 1.969 14 A HA -0.208 3.725 4.320 -0.645 0.000 0.218 14 A C 2.409 179.991 177.584 -0.004 0.000 1.169 14 A CA 1.567 53.601 52.037 -0.004 0.000 0.635 14 A CB -0.536 18.463 19.000 -0.001 0.000 0.810 14 A HN 0.366 nan 8.150 nan 0.000 0.445 15 R N -0.405 120.091 120.500 -0.007 0.000 2.119 15 R HA 0.009 3.961 4.340 -0.645 0.000 0.222 15 R C 1.410 177.705 176.300 -0.009 0.000 1.088 15 R CA 1.442 57.538 56.100 -0.007 0.000 0.984 15 R CB -0.092 30.203 30.300 -0.008 0.000 0.884 15 R HN 0.423 nan 8.270 nan 0.000 0.447 16 S N 0.423 116.116 115.700 -0.013 0.000 2.575 16 S HA 0.039 4.122 4.470 -0.645 0.000 0.215 16 S C 1.108 175.705 174.600 -0.004 0.000 0.966 16 S CA 0.020 58.212 58.200 -0.013 0.000 0.911 16 S CB 0.286 63.472 63.200 -0.024 0.000 0.780 16 S HN 0.196 nan 8.310 nan 0.000 0.514 17 K N 3.252 123.650 120.400 -0.002 0.000 2.023 17 K HA -0.219 3.714 4.320 -0.645 0.000 0.227 17 K C 2.004 178.610 176.600 0.010 0.000 1.054 17 K CA 2.143 58.432 56.287 0.003 0.000 0.977 17 K CB -0.834 31.668 32.500 0.004 0.000 0.733 17 K HN 0.314 nan 8.250 nan 0.000 0.451 18 A N -0.476 122.352 122.820 0.013 0.000 1.968 18 A HA -0.105 3.828 4.320 -0.645 0.000 0.217 18 A C 2.144 179.744 177.584 0.026 0.000 1.169 18 A CA 2.062 54.112 52.037 0.022 0.000 0.638 18 A CB -0.766 18.249 19.000 0.025 0.000 0.812 18 A HN 0.551 nan 8.150 nan 0.000 0.446 19 S N -0.184 115.529 115.700 0.021 0.000 2.371 19 S HA -0.133 3.949 4.470 -0.645 0.000 0.224 19 S C 1.982 176.604 174.600 0.038 0.000 1.029 19 S CA 1.175 59.389 58.200 0.025 0.000 0.978 19 S CB -0.374 62.830 63.200 0.006 0.000 0.833 19 S HN 0.451 nan 8.310 nan 0.000 0.466 20 R N 1.931 122.449 120.500 0.030 0.000 2.081 20 R HA 0.023 3.975 4.340 -0.645 0.000 0.235 20 R C 2.278 178.616 176.300 0.062 0.000 1.131 20 R CA 1.988 58.124 56.100 0.060 0.000 0.960 20 R CB -0.900 29.417 30.300 0.030 0.000 0.856 20 R HN 0.733 nan 8.270 nan 0.000 0.436 21 E N -0.625 119.588 120.200 0.021 0.000 2.051 21 E HA -0.192 3.770 4.350 -0.645 0.000 0.192 21 E C 1.692 178.255 176.600 -0.062 0.000 0.991 21 E CA 1.368 57.764 56.400 -0.008 0.000 0.799 21 E CB -0.219 29.483 29.700 0.003 0.000 0.748 21 E HN 0.429 nan 8.360 nan 0.000 0.449 22 A N 0.148 122.935 122.820 -0.056 0.000 1.930 22 A HA -0.188 3.745 4.320 -0.645 0.000 0.217 22 A C 2.033 179.410 177.584 -0.345 0.000 1.175 22 A CA 1.405 53.326 52.037 -0.193 0.000 0.627 22 A CB -0.852 18.145 19.000 -0.007 0.000 0.815 22 A HN 0.592 nan 8.150 nan 0.000 0.443 23 Y N 0.509 120.674 120.300 -0.226 0.000 2.163 23 Y HA -0.118 4.045 4.550 -0.645 0.000 0.288 23 Y C 1.889 177.675 175.900 -0.190 0.000 1.136 23 Y CA 1.778 59.764 58.100 -0.190 0.000 1.147 23 Y CB -0.307 38.097 38.460 -0.094 0.000 0.987 23 Y HN 0.203 nan 8.280 nan 0.000 0.509 24 L N -0.420 120.659 121.223 -0.239 0.000 2.141 24 L HA -0.144 3.808 4.340 -0.645 0.000 0.209 24 L C 2.732 179.437 176.870 -0.274 0.000 1.094 24 L CA 0.946 55.627 54.840 -0.266 0.000 0.763 24 L CB -0.900 41.108 42.059 -0.086 0.000 0.908 24 L HN 0.326 nan 8.230 nan 0.000 0.437 25 A N 0.186 122.823 122.820 -0.304 0.000 1.933 25 A HA -0.150 3.783 4.320 -0.645 0.000 0.218 25 A C 2.539 179.894 177.584 -0.382 0.000 1.175 25 A CA 1.651 53.508 52.037 -0.300 0.000 0.628 25 A CB -0.576 18.242 19.000 -0.304 0.000 0.814 25 A HN 0.387 nan 8.150 nan 0.000 0.444 26 A N -0.695 121.746 122.820 -0.632 0.000 1.930 26 A HA 0.027 3.960 4.320 -0.645 0.000 0.217 26 A C 2.004 179.408 177.584 -0.299 0.000 1.175 26 A CA 1.599 53.377 52.037 -0.432 0.000 0.627 26 A CB -0.506 18.235 19.000 -0.432 0.000 0.815 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 L N 0.696 121.690 121.223 -0.381 0.000 2.012 27 L HA -0.191 3.762 4.340 -0.645 0.000 0.210 27 L C 2.359 179.137 176.870 -0.153 0.000 1.073 27 L CA 1.981 56.663 54.840 -0.264 0.000 0.748 27 L CB -1.013 40.875 42.059 -0.285 0.000 0.891 27 L HN 0.548 nan 8.230 nan 0.000 0.431 28 N N -0.412 118.215 118.700 -0.123 0.000 2.223 28 N HA -0.198 4.154 4.740 -0.645 0.000 0.185 28 N C 1.274 176.749 175.510 -0.059 0.000 1.016 28 N CA 1.422 54.439 53.050 -0.056 0.000 0.863 28 N CB 0.088 38.553 38.487 -0.038 0.000 0.983 28 N HN 0.346 nan 8.380 nan 0.000 0.429 29 D N 0.639 120.995 120.400 -0.073 0.000 2.097 29 D HA -0.066 4.187 4.640 -0.645 0.000 0.195 29 D C 1.765 178.002 176.300 -0.105 0.000 0.989 29 D CA 1.229 55.199 54.000 -0.050 0.000 0.827 29 D CB -0.500 40.300 40.800 0.000 0.000 0.966 29 D HN 0.345 nan 8.370 nan 0.000 0.456 30 A N 0.336 123.022 122.820 -0.225 0.000 2.067 30 A HA -0.117 3.815 4.320 -0.645 0.000 0.219 30 A C 2.117 179.482 177.584 -0.365 0.000 1.158 30 A CA 0.923 52.718 52.037 -0.404 0.000 0.661 30 A CB -0.372 18.164 19.000 -0.772 0.000 0.801 30 A HN 0.059 nan 8.150 nan 0.000 0.452 31 R N 0.067 120.451 120.500 -0.194 0.000 2.092 31 R HA -0.051 3.901 4.340 -0.645 0.000 0.231 31 R C -0.095 176.204 176.300 -0.002 0.000 1.119 31 R CA 1.173 57.257 56.100 -0.026 0.000 0.970 31 R CB -0.061 30.251 30.300 0.020 0.000 0.864 31 R HN 0.429 nan 8.270 nan 0.000 0.440 32 N N 0.813 119.511 118.700 -0.003 0.000 3.052 32 N HA 0.022 4.375 4.740 -0.645 0.000 0.302 32 N C -0.821 174.741 175.510 0.087 0.000 1.332 32 N CA 0.298 53.361 53.050 0.022 0.000 1.129 32 N CB 0.127 38.622 38.487 0.013 0.000 1.436 32 N HN 0.325 nan 8.380 nan 0.000 0.536 94 A N 0.414 123.233 122.820 -0.002 0.000 2.371 94 A HA 0.470 4.403 4.320 -0.645 0.000 0.257 94 A C 0.596 178.178 177.584 -0.002 0.000 1.089 94 A CA 0.509 52.544 52.037 -0.004 0.000 0.794 94 A CB -0.300 18.697 19.000 -0.005 0.000 1.029 94 A HN 0.808 nan 8.150 nan 0.000 0.488 95 C N 1.821 121.119 119.300 -0.003 0.000 3.424 95 C HA 0.531 4.603 4.460 -0.645 0.000 0.577 95 C C 0.711 175.700 174.990 -0.002 0.000 1.086 95 C CA 0.038 59.055 59.018 -0.002 0.000 1.153 95 C CB -1.991 25.747 27.740 -0.003 0.000 1.411 95 C HN 0.754 nan 8.230 nan 0.000 0.636 96 Q N 1.426 121.226 119.800 -0.001 0.000 2.719 96 Q HA 0.502 4.454 4.340 -0.645 0.000 0.376 96 Q C 0.379 176.380 176.000 0.001 0.000 0.856 96 Q CA 0.707 56.510 55.803 -0.001 0.000 1.038 96 Q CB 0.453 29.190 28.738 -0.002 0.000 1.418 96 Q HN 0.969 nan 8.270 nan 0.000 0.395 97 E N -1.056 119.146 120.200 0.003 0.000 8.367 97 E HA 0.169 4.132 4.350 -0.645 0.000 0.467 97 E C -0.290 176.311 176.600 0.002 0.000 0.968 97 E CA 0.552 56.955 56.400 0.004 0.000 1.684 97 E CB -1.604 28.100 29.700 0.006 0.000 0.997 97 E HN 1.559 nan 8.360 nan 0.000 0.275 98 V N -1.551 118.365 119.914 0.002 0.000 2.387 98 V HA 0.670 4.403 4.120 -0.645 0.000 0.265 98 V C 0.507 176.601 176.094 0.000 0.000 1.851 98 V CA 0.682 62.982 62.300 -0.001 0.000 0.746 98 V CB -0.168 nan 31.823 nan 0.000 1.289 98 V HN 2.915 nan 8.190 nan 0.000 0.512 99 G N 3.551 112.348 108.800 -0.005 0.000 1.853 99 G HA2 0.852 4.425 3.960 -0.645 0.000 0.225 99 G HA3 0.852 4.425 3.960 -0.645 0.000 0.225 99 G C -0.757 174.131 174.900 -0.020 0.000 1.960 99 G CA 0.718 45.814 45.100 -0.006 0.000 0.909 99 G HN 2.665 nan 8.290 nan 0.000 0.599 100 S N -0.438 115.240 115.700 -0.038 0.000 2.541 100 S HA 0.766 4.848 4.470 -0.645 0.000 0.271 100 S C -0.776 173.765 174.600 -0.098 0.000 1.133 100 S CA -1.015 57.150 58.200 -0.059 0.000 0.876 100 S CB 2.430 65.599 63.200 -0.052 0.000 1.105 100 S HN 1.086 nan 8.310 nan 0.000 0.470 101 V N 1.786 121.622 119.914 -0.130 0.000 2.304 101 V HA 0.681 4.414 4.120 -0.645 0.000 0.269 101 V C 0.467 176.424 176.094 -0.228 0.000 1.036 101 V CA -0.452 61.729 62.300 -0.198 0.000 0.840 101 V CB 0.345 32.030 31.823 -0.231 0.000 1.036 101 V HN 1.118 nan 8.190 nan 0.000 0.466 102 A N 5.219 127.916 122.820 -0.206 0.000 2.301 102 A HA 0.755 4.688 4.320 -0.645 0.000 0.298 102 A C -0.166 177.258 177.584 -0.267 0.000 1.185 102 A CA -0.413 51.505 52.037 -0.198 0.000 0.830 102 A CB 0.596 19.522 19.000 -0.124 0.000 1.112 102 A HN 0.817 nan 8.150 nan 0.000 0.508 103 Q N 0.468 120.072 119.800 -0.326 0.000 2.365 103 Q HA 0.567 4.520 4.340 -0.645 0.000 0.269 103 Q C -0.477 175.461 176.000 -0.104 0.000 1.061 103 Q CA -0.837 54.710 55.803 -0.426 0.000 0.816 103 Q CB 2.591 30.533 28.738 -1.327 0.000 1.325 103 Q HN 0.801 nan 8.270 nan 0.000 0.446 104 V N -1.218 118.697 119.914 0.003 0.000 2.732 104 V HA 1.007 4.740 4.120 -0.645 0.000 0.310 104 V C -0.507 175.683 176.094 0.159 0.000 1.053 104 V CA -0.574 61.772 62.300 0.075 0.000 0.957 104 V CB 1.302 33.147 31.823 0.037 0.000 1.018 104 V HN 0.864 nan 8.190 nan 0.000 0.452 113 D N 1.208 121.623 120.400 0.026 0.000 2.449 113 D HA 0.438 4.690 4.640 -0.645 0.000 0.236 113 D C 0.800 177.115 176.300 0.024 0.000 1.149 113 D CA 1.675 55.694 54.000 0.032 0.000 0.878 113 D CB 0.873 41.703 40.800 0.051 0.000 1.198 113 D HN 0.695 nan 8.370 nan 0.000 0.446 114 G N 1.539 110.351 108.800 0.021 0.000 3.227 114 G HA2 0.427 3.999 3.960 -0.645 0.000 0.171 114 G HA3 0.427 3.999 3.960 -0.645 0.000 0.171 114 G C -0.007 174.899 174.900 0.011 0.000 1.463 114 G CA -0.009 45.099 45.100 0.014 0.000 1.016 114 G HN 0.665 nan 8.290 nan 0.000 0.594 115 V N -2.321 117.597 119.914 0.007 0.000 3.264 115 V HA 0.696 4.428 4.120 -0.645 0.000 0.304 115 V C 0.120 176.214 176.094 -0.001 0.000 1.086 115 V CA 0.327 62.629 62.300 0.002 0.000 1.090 115 V CB 1.249 33.073 31.823 0.001 0.000 1.112 115 V HN 0.935 nan 8.190 nan 0.000 0.472 116 T N 1.428 115.978 114.554 -0.007 0.000 3.483 116 T HA 0.472 4.435 4.350 -0.645 0.000 0.329 116 T C -0.784 173.904 174.700 -0.020 0.000 1.014 116 T CA -0.250 61.839 62.100 -0.018 0.000 1.056 116 T CB 1.266 70.114 68.868 -0.033 0.000 1.090 116 T HN 1.153 nan 8.240 nan 0.000 0.460 117 Q N 2.926 122.711 119.800 -0.026 0.000 2.922 117 Q HA 0.684 4.636 4.340 -0.645 0.000 0.392 117 Q C 0.634 176.610 176.000 -0.041 0.000 0.689 117 Q CA -0.018 55.766 55.803 -0.030 0.000 0.905 117 Q CB 1.234 29.955 28.738 -0.030 0.000 1.222 117 Q HN 1.306 nan 8.270 nan 0.000 0.432 118 G N 0.195 108.964 108.800 -0.051 0.000 2.525 118 G HA2 -0.261 3.312 3.960 -0.645 0.000 0.248 118 G HA3 -0.261 3.312 3.960 -0.645 0.000 0.248 118 G C 0.039 174.904 174.900 -0.057 0.000 1.238 118 G CA 0.572 45.640 45.100 -0.053 0.000 0.926 118 G HN 0.468 nan 8.290 nan 0.000 0.574 119 Q N -0.054 119.716 119.800 -0.049 0.000 2.627 119 Q HA 0.184 4.136 4.340 -0.645 0.000 0.201 119 Q C 0.088 176.062 176.000 -0.044 0.000 0.912 119 Q CA 1.590 57.365 55.803 -0.045 0.000 0.877 119 Q CB -1.351 27.360 28.738 -0.044 0.000 1.125 119 Q HN 0.472 nan 8.270 nan 0.000 0.637 120 P HA 0.016 nan 4.420 nan 0.000 0.221 120 P C 0.673 177.934 177.300 -0.064 0.000 1.150 120 P CA 1.061 64.128 63.100 -0.056 0.000 0.800 120 P CB -0.223 31.443 31.700 -0.058 0.000 0.787 124 L N 0.524 121.629 121.223 -0.198 0.000 2.766 124 L HA 0.240 4.193 4.340 -0.645 0.000 0.242 124 L C 2.134 178.886 176.870 -0.196 0.000 1.136 124 L CA 0.240 54.883 54.840 -0.328 0.000 0.933 124 L CB 0.438 42.235 42.059 -0.436 0.000 1.241 124 L HN 0.005 nan 8.230 nan 0.000 0.522 125 S N 0.903 116.541 115.700 -0.104 0.000 2.356 125 S HA -0.159 3.923 4.470 -0.645 0.000 0.223 125 S C 1.909 176.501 174.600 -0.014 0.000 1.032 125 S CA 1.192 59.366 58.200 -0.044 0.000 1.005 125 S CB 0.015 63.208 63.200 -0.011 0.000 0.867 125 S HN 0.411 nan 8.310 nan 0.000 0.449 126 L N 0.941 122.160 121.223 -0.007 0.000 2.072 126 L HA 0.071 4.024 4.340 -0.645 0.000 0.205 126 L C 2.209 179.095 176.870 0.026 0.000 1.079 126 L CA 1.456 56.317 54.840 0.036 0.000 0.752 126 L CB -0.903 41.171 42.059 0.024 0.000 0.906 126 L HN 0.411 nan 8.230 nan 0.000 0.436 127 L N 0.290 121.504 121.223 -0.016 0.000 2.042 127 L HA -0.245 3.708 4.340 -0.645 0.000 0.210 127 L C 2.905 179.817 176.870 0.069 0.000 1.076 127 L CA 1.631 56.485 54.840 0.024 0.000 0.749 127 L CB -0.625 41.400 42.059 -0.057 0.000 0.893 127 L HN 0.430 nan 8.230 nan 0.000 0.432 128 S N -0.065 115.641 115.700 0.010 0.000 2.402 128 S HA -0.319 3.764 4.470 -0.645 0.000 0.233 128 S C 2.119 176.751 174.600 0.054 0.000 1.030 128 S CA 1.494 59.724 58.200 0.050 0.000 1.003 128 S CB -0.559 62.646 63.200 0.008 0.000 0.813 128 S HN 0.428 nan 8.310 nan 0.000 0.477 129 R N 1.218 121.737 120.500 0.032 0.000 2.081 129 R HA -0.113 3.840 4.340 -0.645 0.000 0.235 129 R C 2.148 178.476 176.300 0.047 0.000 1.131 129 R CA 1.759 57.868 56.100 0.015 0.000 0.960 129 R CB -0.294 30.000 30.300 -0.009 0.000 0.856 129 R HN 0.507 nan 8.270 nan 0.000 0.436 130 E N 0.227 120.471 120.200 0.072 0.000 2.072 130 E HA -0.133 3.829 4.350 -0.645 0.000 0.191 130 E C 2.165 178.818 176.600 0.088 0.000 0.985 130 E CA 1.203 57.652 56.400 0.082 0.000 0.801 130 E CB -0.322 29.434 29.700 0.094 0.000 0.750 130 E HN 0.219 nan 8.360 nan 0.000 0.452 131 V N 1.801 121.784 119.914 0.115 0.000 2.332 131 V HA -0.254 3.478 4.120 -0.645 0.000 0.248 131 V C 2.467 178.607 176.094 0.077 0.000 1.055 131 V CA 1.548 63.914 62.300 0.110 0.000 1.038 131 V CB -0.526 31.398 31.823 0.168 0.000 0.651 131 V HN 0.161 nan 8.190 nan 0.000 0.450 132 I N -0.004 120.606 120.570 0.067 0.000 2.179 132 I HA -0.114 3.669 4.170 -0.645 0.000 0.242 132 I C 1.826 177.974 176.117 0.051 0.000 1.088 132 I CA 0.866 62.195 61.300 0.049 0.000 1.357 132 I CB -0.468 37.553 38.000 0.035 0.000 1.051 132 I HN 0.309 nan 8.210 nan 0.000 0.409 136 T N 1.062 115.634 114.554 0.030 0.000 2.708 136 T HA 0.009 3.971 4.350 -0.645 0.000 0.266 136 T C 2.200 176.902 174.700 0.005 0.000 1.037 136 T CA 2.383 64.482 62.100 -0.002 0.000 1.146 136 T CB -0.489 68.385 68.868 0.010 0.000 0.865 136 T HN 0.905 nan 8.240 nan 0.000 0.435 137 A N 1.103 123.997 122.820 0.124 0.000 1.883 137 A HA -0.094 3.839 4.320 -0.645 0.000 0.217 137 A C 2.611 180.289 177.584 0.156 0.000 1.186 137 A CA 1.648 53.856 52.037 0.285 0.000 0.624 137 A CB -1.206 17.994 19.000 0.333 0.000 0.822 137 A HN 0.340 nan 8.150 nan 0.000 0.444 138 V N -0.057 119.912 119.914 0.092 0.000 2.282 138 V HA -0.251 3.482 4.120 -0.645 0.000 0.249 138 V C 2.804 178.909 176.094 0.018 0.000 1.057 138 V CA 2.194 64.518 62.300 0.041 0.000 1.032 138 V CB -1.481 30.364 31.823 0.036 0.000 0.645 138 V HN 0.645 nan 8.190 nan 0.000 0.447 139 G N -0.649 108.179 108.800 0.046 0.000 2.422 139 G HA2 -0.176 3.397 3.960 -0.645 0.000 0.218 139 G HA3 -0.176 3.397 3.960 -0.645 0.000 0.218 139 G C 1.525 176.515 174.900 0.151 0.000 1.146 139 G CA 0.784 45.956 45.100 0.120 0.000 0.769 139 G HN 0.495 nan 8.290 nan 0.000 0.547 140 L N 1.583 122.723 121.223 -0.139 0.000 2.341 140 L HA 0.023 3.976 4.340 -0.645 0.000 0.214 140 L C 2.983 179.744 176.870 -0.183 0.000 1.115 140 L CA 0.944 55.567 54.840 -0.362 0.000 0.820 140 L CB -0.159 41.128 42.059 -1.286 0.000 0.944 140 L HN 0.374 nan 8.230 nan 0.000 0.452 141 S N -1.712 113.986 115.700 -0.003 0.000 2.537 141 S HA -0.169 3.913 4.470 -0.645 0.000 0.240 141 S C 1.698 176.329 174.600 0.053 0.000 0.981 141 S CA 0.502 58.821 58.200 0.197 0.000 0.948 141 S CB -0.629 62.664 63.200 0.155 0.000 0.759 141 S HN 0.472 nan 8.310 nan 0.000 0.531 142 H N 1.255 120.396 119.070 0.120 0.000 2.491 142 H HA 0.090 4.258 4.556 -0.646 0.000 0.290 142 H C 1.246 176.485 175.328 -0.147 0.000 1.050 142 H CA 0.917 56.965 56.048 -0.001 0.000 1.309 142 H CB -0.548 29.223 29.762 0.014 0.000 1.392 142 H HN 0.481 nan 8.280 nan 0.000 0.554 146 D N 1.263 121.773 120.400 0.184 0.000 2.305 146 D HA 0.264 4.516 4.640 -0.645 0.000 0.206 146 D C 0.850 177.225 176.300 0.124 0.000 0.974 146 D CA 0.894 54.972 54.000 0.130 0.000 0.871 146 D CB 1.026 41.882 40.800 0.092 0.000 0.947 146 D HN 0.715 nan 8.370 nan 0.000 0.516 147 G N -0.362 108.509 108.800 0.118 0.000 2.608 147 G HA2 0.590 4.163 3.960 -0.645 0.000 0.291 147 G HA3 0.590 4.163 3.960 -0.645 0.000 0.291 147 G C -1.913 172.982 174.900 -0.007 0.000 1.425 147 G CA -0.183 44.950 45.100 0.056 0.000 0.787 147 G HN 0.174 nan 8.290 nan 0.000 0.484 148 A N -0.586 122.186 122.820 -0.080 0.000 2.572 148 A HA 0.835 4.768 4.320 -0.645 0.000 0.295 148 A C -1.397 176.085 177.584 -0.171 0.000 1.072 148 A CA -0.560 51.368 52.037 -0.182 0.000 0.691 148 A CB 1.414 20.243 19.000 -0.285 0.000 1.291 148 A HN 0.873 nan 8.150 nan 0.000 0.404 149 L N 1.268 122.376 121.223 -0.192 0.000 2.329 149 L HA 0.584 4.537 4.340 -0.645 0.000 0.279 149 L C -0.982 175.746 176.870 -0.236 0.000 1.014 149 L CA -0.430 54.304 54.840 -0.177 0.000 0.814 149 L CB 1.692 43.685 42.059 -0.109 0.000 1.257 149 L HN 0.589 nan 8.230 nan 0.000 0.424 150 L N 4.984 126.020 121.223 -0.310 0.000 2.294 150 L HA 0.431 4.384 4.340 -0.645 0.000 0.283 150 L C -0.481 176.271 176.870 -0.196 0.000 1.015 150 L CA -0.415 54.200 54.840 -0.375 0.000 0.831 150 L CB 1.248 42.814 42.059 -0.822 0.000 1.217 150 L HN 0.469 nan 8.230 nan 0.000 0.420 151 L N 4.115 125.274 121.223 -0.106 0.000 2.358 151 L HA 0.426 4.379 4.340 -0.645 0.000 0.274 151 L C 0.627 177.507 176.870 0.015 0.000 1.136 151 L CA -0.233 54.591 54.840 -0.026 0.000 0.970 151 L CB 0.161 42.200 42.059 -0.033 0.000 1.314 151 L HN 0.646 nan 8.230 nan 0.000 0.427 152 G N 1.790 110.645 108.800 0.092 0.000 2.487 152 G HA2 0.530 4.102 3.960 -0.645 0.000 0.314 152 G HA3 0.530 4.102 3.960 -0.645 0.000 0.314 152 G C 0.710 175.664 174.900 0.089 0.000 1.267 152 G CA -0.539 44.633 45.100 0.121 0.000 0.937 152 G HN 0.421 nan 8.290 nan 0.000 0.481 153 I N 0.941 121.538 120.570 0.044 0.000 2.071 153 I HA -0.066 3.717 4.170 -0.645 0.000 0.214 153 I C 1.390 177.512 176.117 0.009 0.000 1.020 153 I CA 1.086 62.399 61.300 0.020 0.000 1.334 153 I CB -0.452 37.555 38.000 0.012 0.000 1.073 153 I HN 0.527 nan 8.210 nan 0.000 0.388 157 I N 2.017 122.557 120.570 -0.051 0.000 2.406 157 I HA -0.053 3.730 4.170 -0.645 0.000 0.249 157 I C 2.369 178.491 176.117 0.009 0.000 1.122 157 I CA 0.700 61.991 61.300 -0.014 0.000 1.431 157 I CB -0.995 37.012 38.000 0.011 0.000 1.087 157 I HN -0.040 nan 8.210 nan 0.000 0.424 158 V N 2.481 122.397 119.914 0.003 0.000 2.295 158 V HA -0.149 3.584 4.120 -0.645 0.000 0.246 158 V C 0.042 176.155 176.094 0.032 0.000 1.049 158 V CA 2.295 64.624 62.300 0.049 0.000 1.024 158 V CB -1.896 29.877 31.823 -0.083 0.000 0.648 158 V HN 0.255 nan 8.190 nan 0.000 0.447 159 P HA -0.161 nan 4.420 nan 0.000 0.215 159 P C 1.710 179.004 177.300 -0.011 0.000 1.157 159 P CA 2.009 65.056 63.100 -0.089 0.000 0.874 159 P CB -0.373 31.123 31.700 -0.340 0.000 0.790 160 G N -0.427 108.358 108.800 -0.026 0.000 2.422 160 G HA2 -0.223 3.349 3.960 -0.645 0.000 0.218 160 G HA3 -0.223 3.349 3.960 -0.645 0.000 0.218 160 G C 1.484 176.423 174.900 0.065 0.000 1.146 160 G CA 0.575 45.688 45.100 0.023 0.000 0.769 160 G HN 0.231 nan 8.290 nan 0.000 0.547 161 L N -0.261 121.019 121.223 0.095 0.000 2.093 161 L HA 0.082 4.035 4.340 -0.645 0.000 0.208 161 L C 2.756 179.721 176.870 0.159 0.000 1.085 161 L CA 0.307 55.210 54.840 0.105 0.000 0.755 161 L CB -0.314 41.820 42.059 0.124 0.000 0.904 161 L HN 0.172 nan 8.230 nan 0.000 0.435 162 L N -0.173 121.204 121.223 0.256 0.000 2.027 162 L HA -0.206 3.747 4.340 -0.645 0.000 0.206 162 L C 2.535 179.495 176.870 0.150 0.000 1.074 162 L CA 1.461 56.462 54.840 0.268 0.000 0.745 162 L CB -0.079 42.106 42.059 0.210 0.000 0.898 162 L HN 0.182 nan 8.230 nan 0.000 0.433 163 I N -0.337 120.298 120.570 0.108 0.000 2.118 163 I HA -0.277 3.506 4.170 -0.645 0.000 0.241 163 I C 2.561 178.743 176.117 0.109 0.000 1.070 163 I CA 1.662 63.012 61.300 0.084 0.000 1.327 163 I CB -0.889 37.151 38.000 0.066 0.000 1.034 163 I HN 0.320 nan 8.210 nan 0.000 0.405 164 G N 0.132 109.004 108.800 0.119 0.000 2.418 164 G HA2 -0.220 3.353 3.960 -0.645 0.000 0.217 164 G HA3 -0.220 3.353 3.960 -0.645 0.000 0.217 164 G C 1.861 176.901 174.900 0.234 0.000 1.158 164 G CA 0.793 45.990 45.100 0.161 0.000 0.771 164 G HN 0.506 nan 8.290 nan 0.000 0.545 165 A N 0.669 123.587 122.820 0.164 0.000 1.908 165 A HA 0.026 3.959 4.320 -0.645 0.000 0.218 165 A C 2.378 180.112 177.584 0.250 0.000 1.181 165 A CA 1.345 53.479 52.037 0.162 0.000 0.627 165 A CB -0.436 18.599 19.000 0.058 0.000 0.818 165 A HN 0.365 nan 8.150 nan 0.000 0.445 166 L N -0.290 121.059 121.223 0.210 0.000 2.362 166 L HA -0.101 3.852 4.340 -0.645 0.000 0.219 166 L C 2.467 179.508 176.870 0.285 0.000 1.134 166 L CA 0.937 55.916 54.840 0.232 0.000 0.807 166 L CB -0.206 41.923 42.059 0.117 0.000 0.927 166 L HN 0.282 nan 8.230 nan 0.000 0.447 167 S N -0.584 115.247 115.700 0.219 0.000 2.474 167 S HA -0.020 4.062 4.470 -0.645 0.000 0.235 167 S C 0.621 175.100 174.600 -0.203 0.000 0.997 167 S CA 0.881 59.099 58.200 0.031 0.000 0.949 167 S CB -0.107 63.068 63.200 -0.041 0.000 0.766 167 S HN 0.289 nan 8.310 nan 0.000 0.517 168 F N 0.437 120.484 119.950 0.161 0.000 2.739 168 F HA 0.404 4.544 4.527 -0.646 0.000 0.345 168 F C 1.490 177.304 175.800 0.023 0.000 1.373 168 F CA -0.968 57.102 58.000 0.117 0.000 1.160 168 F CB -0.074 38.946 39.000 0.032 0.000 1.137 168 F HN 0.057 nan 8.300 nan 0.000 0.524 169 G N -0.442 108.515 108.800 0.262 0.000 2.470 169 G HA2 -0.276 3.297 3.960 -0.645 0.000 0.220 169 G HA3 -0.276 3.297 3.960 -0.645 0.000 0.220 169 G C 1.371 176.351 174.900 0.133 0.000 1.121 169 G CA 1.040 46.267 45.100 0.211 0.000 0.766 169 G HN 0.690 nan 8.290 nan 0.000 0.553 170 H N -0.863 118.266 119.070 0.098 0.000 2.524 170 H HA 0.292 4.460 4.556 -0.646 0.000 0.282 170 H C 0.878 176.350 175.328 0.240 0.000 1.016 170 H CA -0.118 56.021 56.048 0.153 0.000 1.270 170 H CB -0.225 29.620 29.762 0.139 0.000 1.394 170 H HN 0.220 nan 8.280 nan 0.000 0.568 171 L N 2.810 123.919 121.223 -0.191 0.000 2.350 171 L HA 0.347 4.299 4.340 -0.645 0.000 0.275 171 L C -1.977 174.905 176.870 0.020 0.000 1.099 171 L CA -2.515 52.298 54.840 -0.043 0.000 0.808 171 L CB 0.974 42.968 42.059 -0.109 0.000 1.149 171 L HN 0.121 nan 8.230 nan 0.000 0.442 175 F N 2.435 122.391 119.950 0.010 0.000 2.443 175 F HA 0.501 4.642 4.527 -0.642 0.000 0.353 175 F C 0.449 176.254 175.800 0.008 0.000 1.101 175 F CA -0.113 57.887 58.000 0.001 0.000 1.226 175 F CB 1.081 40.080 39.000 -0.001 0.000 1.140 175 F HN 0.040 nan 8.300 nan 0.000 0.557 176 V N 5.616 125.614 119.914 0.139 0.000 2.325 176 V HA 0.311 4.043 4.120 -0.645 0.000 0.280 176 V C -2.152 173.991 176.094 0.081 0.000 1.016 176 V CA -1.644 60.707 62.300 0.087 0.000 0.818 176 V CB 0.988 32.829 31.823 0.029 0.000 1.019 176 V HN 0.520 nan 8.190 nan 0.000 0.434 177 P HA 0.412 nan 4.420 nan 0.000 0.281 177 P C 0.242 177.546 177.300 0.006 0.000 1.249 177 P CA -0.442 62.674 63.100 0.027 0.000 0.810 177 P CB 2.255 33.944 31.700 -0.018 0.000 1.008 178 A N 1.357 124.174 122.820 -0.004 0.000 2.115 178 A HA 0.548 4.481 4.320 -0.645 0.000 0.211 178 A C 1.017 178.591 177.584 -0.016 0.000 1.169 178 A CA 0.939 52.972 52.037 -0.007 0.000 0.787 178 A CB -0.960 18.038 19.000 -0.003 0.000 0.858 178 A HN 0.885 nan 8.150 nan 0.000 0.474 179 G N -0.845 107.935 108.800 -0.033 0.000 2.592 179 G HA2 0.090 3.663 3.960 -0.645 0.000 0.684 179 G HA3 0.090 3.663 3.960 -0.645 0.000 0.684 179 G C -2.979 171.913 174.900 -0.013 0.000 1.291 179 G CA -0.488 44.590 45.100 -0.036 0.000 0.891 179 G HN 0.308 nan 8.290 nan 0.000 0.544 235 E N 1.406 121.568 120.200 -0.063 0.000 2.017 235 E HA -0.055 3.907 4.350 -0.645 0.000 0.193 235 E C 1.146 177.629 176.600 -0.194 0.000 0.997 235 E CA 1.603 58.007 56.400 0.007 0.000 0.804 235 E CB 0.135 29.928 29.700 0.155 0.000 0.757 235 E HN 0.297 nan 8.360 nan 0.000 0.448 239 L N 0.588 121.811 121.223 0.000 0.000 2.616 239 L HA 0.397 4.349 4.340 -0.645 0.000 0.229 239 L C 1.222 178.228 176.870 0.225 0.000 1.110 239 L CA 0.753 55.669 54.840 0.127 0.000 0.884 239 L CB -0.227 41.877 42.059 0.076 0.000 1.115 239 L HN 0.695 nan 8.230 nan 0.000 0.481 240 Q N -2.161 117.753 119.800 0.190 0.000 2.605 240 Q HA 0.444 4.396 4.340 -0.645 0.000 0.296 240 Q C -0.972 175.196 176.000 0.280 0.000 1.056 240 Q CA -1.185 54.752 55.803 0.223 0.000 0.778 240 Q CB 1.563 30.412 28.738 0.184 0.000 1.497 240 Q HN -0.239 nan 8.270 nan 0.000 0.443 241 L N 1.685 123.038 121.223 0.216 0.000 2.483 241 L HA 0.246 4.199 4.340 -0.645 0.000 0.276 241 L C -2.158 174.819 176.870 0.178 0.000 1.213 241 L CA -1.361 53.578 54.840 0.165 0.000 0.843 241 L CB -0.579 41.651 42.059 0.286 0.000 1.107 241 L HN 0.555 nan 8.230 nan 0.000 0.487 242 P HA 0.153 nan 4.420 nan 0.000 0.263 242 P C 0.651 178.169 177.300 0.363 0.000 1.195 242 P CA 0.792 63.841 63.100 -0.086 0.000 0.762 242 P CB 0.477 31.840 31.700 -0.562 0.000 0.799 243 G N 2.776 111.812 108.800 0.395 0.000 2.162 243 G HA2 -0.331 3.242 3.960 -0.645 0.000 0.260 243 G HA3 -0.331 3.242 3.960 -0.645 0.000 0.260 243 G C 1.369 176.458 174.900 0.315 0.000 0.976 243 G CA 0.532 45.902 45.100 0.451 0.000 0.655 243 G HN 0.541 nan 8.290 nan 0.000 0.533 244 S N 0.175 116.008 115.700 0.222 0.000 2.453 244 S HA 0.001 4.083 4.470 -0.645 0.000 0.231 244 S C 2.574 177.158 174.600 -0.026 0.000 1.005 244 S CA 1.857 60.128 58.200 0.117 0.000 0.949 244 S CB -0.266 63.021 63.200 0.145 0.000 0.774 244 S HN 1.404 nan 8.310 nan 0.000 0.510 245 S N -0.313 115.259 115.700 -0.213 0.000 2.496 245 S HA 0.143 4.226 4.470 -0.645 0.000 0.224 245 S C 1.145 175.424 174.600 -0.534 0.000 0.996 245 S CA 0.172 58.090 58.200 -0.469 0.000 0.927 245 S CB -0.533 62.231 63.200 -0.726 0.000 0.774 245 S HN 0.539 nan 8.310 nan 0.000 0.524 246 F N 1.659 121.591 119.950 -0.029 0.000 2.717 246 F HA 0.408 4.546 4.527 -0.648 0.000 0.295 246 F C 0.697 176.386 175.800 -0.185 0.000 1.117 246 F CA -0.796 57.119 58.000 -0.141 0.000 1.361 246 F CB -0.321 38.472 39.000 -0.346 0.000 1.112 246 F HN -0.079 nan 8.300 nan 0.000 0.594 247 V N 2.030 121.945 119.914 0.001 0.000 2.557 247 V HA -0.136 3.597 4.120 -0.645 0.000 0.301 247 V C 0.389 176.481 176.094 -0.004 0.000 1.026 247 V CA -0.328 61.966 62.300 -0.011 0.000 1.137 247 V CB -0.461 31.359 31.823 -0.005 0.000 0.917 247 V HN 0.266 nan 8.190 nan 0.000 0.484 248 N N 7.300 126.001 118.700 0.002 0.000 2.458 248 N HA 0.086 4.439 4.740 -0.645 0.000 0.258 248 N C -1.397 174.112 175.510 -0.001 0.000 1.219 248 N CA -1.029 52.025 53.050 0.006 0.000 0.902 248 N CB 0.903 39.396 38.487 0.010 0.000 1.076 248 N HN 0.495 nan 8.380 nan 0.000 0.455 249 P HA -0.149 nan 4.420 nan 0.000 0.218 249 P C -0.225 177.073 177.300 -0.004 0.000 1.146 249 P CA 1.438 64.536 63.100 -0.004 0.000 0.813 249 P CB 0.275 31.973 31.700 -0.003 0.000 0.778 250 D N -1.491 118.906 120.400 -0.004 0.000 2.360 250 D HA -0.002 4.251 4.640 -0.645 0.000 0.210 250 D C 0.524 176.821 176.300 -0.006 0.000 1.047 250 D CA 0.202 54.199 54.000 -0.005 0.000 0.854 250 D CB -0.395 40.403 40.800 -0.004 0.000 0.936 250 D HN 0.093 nan 8.370 nan 0.000 0.514 251 D N 0.739 121.136 120.400 -0.006 0.000 2.383 251 D HA 0.002 4.255 4.640 -0.645 0.000 0.252 251 D C -1.290 175.002 176.300 -0.014 0.000 1.166 251 D CA -1.800 52.195 54.000 -0.009 0.000 0.879 251 D CB 1.657 42.452 40.800 -0.007 0.000 1.164 251 D HN -0.087 nan 8.370 nan 0.000 0.462 252 P HA -0.228 nan 4.420 nan 0.000 0.219 252 P C 1.599 178.881 177.300 -0.030 0.000 1.153 252 P CA 0.675 63.763 63.100 -0.021 0.000 0.865 252 P CB 0.226 31.913 31.700 -0.022 0.000 0.788 253 L N -0.247 120.955 121.223 -0.036 0.000 2.131 253 L HA -0.096 3.857 4.340 -0.645 0.000 0.210 253 L C 2.709 179.552 176.870 -0.046 0.000 1.092 253 L CA 1.730 56.538 54.840 -0.054 0.000 0.759 253 L CB -1.119 40.904 42.059 -0.059 0.000 0.903 253 L HN -0.220 nan 8.230 nan 0.000 0.435 254 R N 0.019 120.503 120.500 -0.027 0.000 2.083 254 R HA -0.226 3.727 4.340 -0.645 0.000 0.237 254 R C 2.329 178.622 176.300 -0.013 0.000 1.137 254 R CA 2.066 58.157 56.100 -0.015 0.000 0.951 254 R CB -0.518 29.776 30.300 -0.010 0.000 0.851 254 R HN 0.578 nan 8.270 nan 0.000 0.434 255 E N -0.787 119.404 120.200 -0.015 0.000 2.153 255 E HA -0.181 3.781 4.350 -0.645 0.000 0.194 255 E C 1.666 178.257 176.600 -0.014 0.000 0.988 255 E CA 1.126 57.519 56.400 -0.012 0.000 0.811 255 E CB -0.112 29.580 29.700 -0.013 0.000 0.746 255 E HN 0.526 nan 8.360 nan 0.000 0.466 256 A N 0.522 123.325 122.820 -0.028 0.000 1.929 256 A HA -0.083 3.850 4.320 -0.645 0.000 0.216 256 A C 2.074 179.641 177.584 -0.029 0.000 1.176 256 A CA 0.721 52.735 52.037 -0.038 0.000 0.628 256 A CB -0.395 18.562 19.000 -0.071 0.000 0.816 256 A HN 0.257 nan 8.150 nan 0.000 0.444 257 L N -0.097 121.110 121.223 -0.027 0.000 2.291 257 L HA -0.127 3.826 4.340 -0.645 0.000 0.214 257 L C 2.069 178.966 176.870 0.046 0.000 1.120 257 L CA 0.577 55.426 54.840 0.015 0.000 0.799 257 L CB -0.454 41.617 42.059 0.020 0.000 0.925 257 L HN 0.340 nan 8.230 nan 0.000 0.446 258 N N 0.187 118.902 118.700 0.025 0.000 2.171 258 N HA -0.065 4.288 4.740 -0.645 0.000 0.184 258 N C 0.780 176.307 175.510 0.028 0.000 1.021 258 N CA 0.845 53.910 53.050 0.025 0.000 0.854 258 N CB -0.019 38.474 38.487 0.011 0.000 0.994 258 N HN 0.328 nan 8.380 nan 0.000 0.426 262 A N 0.426 123.271 122.820 0.040 0.000 1.972 262 A HA -0.034 3.899 4.320 -0.645 0.000 0.219 262 A C 1.907 179.512 177.584 0.035 0.000 1.169 262 A CA 1.894 53.947 52.037 0.027 0.000 0.635 262 A CB -0.383 18.628 19.000 0.017 0.000 0.810 262 A HN 0.336 nan 8.150 nan 0.000 0.446 263 K N -0.607 119.821 120.400 0.048 0.000 2.103 263 K HA -0.058 3.874 4.320 -0.645 0.000 0.204 263 K C 2.139 178.772 176.600 0.055 0.000 1.052 263 K CA 0.865 57.183 56.287 0.051 0.000 0.945 263 K CB -0.223 32.312 32.500 0.060 0.000 0.722 263 K HN 0.468 nan 8.250 nan 0.000 0.443 264 Q N 0.655 120.493 119.800 0.062 0.000 2.016 264 Q HA -0.109 3.844 4.340 -0.645 0.000 0.200 264 Q C 2.337 178.369 176.000 0.053 0.000 0.978 264 Q CA 1.558 57.397 55.803 0.058 0.000 0.833 264 Q CB -0.500 28.275 28.738 0.062 0.000 0.895 264 Q HN 0.234 nan 8.270 nan 0.000 0.427 265 V N -0.540 119.402 119.914 0.047 0.000 2.278 265 V HA -0.329 3.404 4.120 -0.645 0.000 0.251 265 V C 2.480 178.607 176.094 0.055 0.000 1.062 265 V CA 2.083 64.409 62.300 0.043 0.000 1.038 265 V CB -1.843 29.994 31.823 0.023 0.000 0.646 265 V HN 0.406 nan 8.190 nan 0.000 0.447 266 C N 0.895 120.225 119.300 0.050 0.000 2.413 266 C HA -0.148 3.925 4.460 -0.645 0.000 0.277 266 C C 3.091 178.117 174.990 0.060 0.000 1.265 266 C CA 1.765 60.815 59.018 0.053 0.000 1.752 266 C CB -1.287 26.480 27.740 0.044 0.000 1.998 266 C HN 0.584 nan 8.230 nan 0.000 0.489 267 R N -0.424 120.112 120.500 0.059 0.000 2.189 267 R HA 0.016 3.968 4.340 -0.645 0.000 0.218 267 R C 1.291 177.640 176.300 0.081 0.000 1.074 267 R CA 0.832 56.969 56.100 0.063 0.000 0.991 267 R CB -0.155 30.178 30.300 0.055 0.000 0.883 267 R HN 0.381 nan 8.270 nan 0.000 0.457 268 L N 0.496 121.773 121.223 0.089 0.000 2.611 268 L HA 0.084 4.037 4.340 -0.645 0.000 0.229 268 L C 0.423 177.408 176.870 0.192 0.000 1.137 268 L CA 0.840 55.748 54.840 0.115 0.000 0.901 268 L CB -0.297 41.808 42.059 0.077 0.000 1.098 268 L HN -0.052 nan 8.230 nan 0.000 0.456 269 T N -0.869 113.782 114.554 0.163 0.000 2.856 269 T HA -0.066 3.896 4.350 -0.645 0.000 0.306 269 T C 1.459 176.266 174.700 0.179 0.000 1.062 269 T CA -0.203 62.000 62.100 0.172 0.000 1.083 269 T CB 1.063 69.987 68.868 0.094 0.000 0.984 269 T HN 0.235 nan 8.240 nan 0.000 0.542 270 E N 0.498 120.727 120.200 0.049 0.000 2.160 270 E HA -0.149 3.814 4.350 -0.645 0.000 0.195 270 E C 2.089 178.581 176.600 -0.180 0.000 0.991 270 E CA 0.615 56.819 56.400 -0.328 0.000 0.810 270 E CB -0.158 29.332 29.700 -0.350 0.000 0.742 270 E HN 0.631 nan 8.360 nan 0.000 0.466 271 L N -0.214 120.974 121.223 -0.058 0.000 2.095 271 L HA -0.257 3.696 4.340 -0.645 0.000 0.229 271 L C 0.807 177.659 176.870 -0.031 0.000 1.097 271 L CA 1.986 56.807 54.840 -0.030 0.000 0.813 271 L CB -0.224 41.838 42.059 0.005 0.000 0.907 271 L HN 0.291 nan 8.230 nan 0.000 0.445 272 G N -2.660 106.136 108.800 -0.007 0.000 2.343 272 G HA2 0.380 3.953 3.960 -0.645 0.000 0.298 272 G HA3 0.380 3.953 3.960 -0.645 0.000 0.298 272 G C -0.389 174.540 174.900 0.049 0.000 1.644 272 G CA -0.121 44.985 45.100 0.011 0.000 0.958 272 G HN 1.118 nan 8.290 nan 0.000 0.702 273 T N -1.426 113.166 114.554 0.062 0.000 0.548 273 T HA -0.115 3.848 4.350 -0.645 0.000 0.773 273 T C 0.523 175.282 174.700 0.099 0.000 0.992 273 T CA 1.553 63.694 62.100 0.069 0.000 4.072 273 T CB -1.199 67.698 68.868 0.048 0.000 2.300 273 T HN 2.455 nan 8.240 nan 0.000 0.397 274 Q N -0.155 119.704 119.800 0.099 0.000 2.461 274 Q HA -0.246 3.707 4.340 -0.645 0.000 0.264 274 Q C -0.159 175.928 176.000 0.145 0.000 1.085 274 Q CA 1.070 56.934 55.803 0.102 0.000 1.006 274 Q CB -1.200 27.585 28.738 0.078 0.000 1.437 274 Q HN 0.983 nan 8.270 nan 0.000 0.514 275 Y N 0.447 120.771 120.300 0.040 0.000 2.770 275 Y HA 0.069 4.233 4.550 -0.643 0.000 0.342 275 Y C -0.264 175.668 175.900 0.053 0.000 1.221 275 Y CA 0.917 59.043 58.100 0.045 0.000 1.560 275 Y CB 0.532 39.016 38.460 0.041 0.000 1.213 275 Y HN 0.007 nan 8.280 nan 0.000 0.525 276 S N 9.029 124.591 115.700 -0.229 0.000 2.112 276 S HA 0.248 4.331 4.470 -0.645 0.000 0.151 276 S C -2.800 171.631 174.600 -0.283 0.000 1.723 276 S CA -1.098 56.958 58.200 -0.239 0.000 1.263 276 S CB 0.480 63.650 63.200 -0.050 0.000 1.194 276 S HN 0.525 nan 8.310 nan 0.000 0.419 277 P HA 0.206 nan 4.420 nan 0.000 0.271 277 P C 1.029 178.273 177.300 -0.094 0.000 1.216 277 P CA -0.447 62.494 63.100 -0.264 0.000 0.776 277 P CB 0.908 32.425 31.700 -0.306 0.000 0.881 278 I N 2.465 123.029 120.570 -0.009 0.000 2.335 278 I HA -0.195 3.588 4.170 -0.645 0.000 0.251 278 I C 2.030 178.199 176.117 0.086 0.000 1.129 278 I CA 1.851 63.180 61.300 0.048 0.000 1.402 278 I CB -0.517 37.528 38.000 0.075 0.000 1.069 278 I HN 0.482 nan 8.210 nan 0.000 0.424 279 G N -0.441 108.431 108.800 0.121 0.000 2.559 279 G HA2 -0.184 3.388 3.960 -0.645 0.000 0.216 279 G HA3 -0.184 3.388 3.960 -0.645 0.000 0.216 279 G C 1.455 176.456 174.900 0.170 0.000 1.126 279 G CA 0.476 45.720 45.100 0.240 0.000 0.778 279 G HN 0.469 nan 8.290 nan 0.000 0.543 280 E N -0.596 119.631 120.200 0.045 0.000 2.201 280 E HA 0.051 4.013 4.350 -0.645 0.000 0.193 280 E C 2.631 179.235 176.600 0.006 0.000 0.957 280 E CA 0.010 56.416 56.400 0.011 0.000 0.858 280 E CB 0.265 29.930 29.700 -0.058 0.000 0.816 280 E HN 0.225 nan 8.360 nan 0.000 0.475 281 V N 1.479 121.391 119.914 -0.003 0.000 2.332 281 V HA -0.143 3.589 4.120 -0.645 0.000 0.248 281 V C 1.186 177.275 176.094 -0.008 0.000 1.055 281 V CA 0.951 63.247 62.300 -0.006 0.000 1.038 281 V CB -0.288 31.538 31.823 0.005 0.000 0.651 281 V HN 0.017 nan 8.190 nan 0.000 0.450 282 V N 3.134 123.058 119.914 0.016 0.000 2.439 282 V HA 0.324 4.057 4.120 -0.645 0.000 0.271 282 V C 0.023 176.116 176.094 -0.003 0.000 1.040 282 V CA 0.130 62.431 62.300 0.002 0.000 1.002 282 V CB -0.036 31.797 31.823 0.016 0.000 1.000 282 V HN 0.920 nan 8.190 nan 0.000 0.477 283 N N 2.291 120.971 118.700 -0.034 0.000 3.243 283 N HA 0.334 4.686 4.740 -0.645 0.000 0.280 283 N C 0.230 175.696 175.510 -0.074 0.000 1.545 283 N CA -0.922 52.104 53.050 -0.041 0.000 0.854 283 N CB 1.034 39.501 38.487 -0.035 0.000 1.612 283 N HN 0.167 nan 8.380 nan 0.000 0.577 284 E N -0.081 120.068 120.200 -0.086 0.000 2.160 284 E HA -0.099 3.864 4.350 -0.645 0.000 0.195 284 E C 0.793 177.291 176.600 -0.169 0.000 0.991 284 E CA 1.414 57.747 56.400 -0.112 0.000 0.810 284 E CB -0.048 29.590 29.700 -0.104 0.000 0.742 284 E HN 0.494 nan 8.360 nan 0.000 0.466 285 K N 0.133 120.397 120.400 -0.226 0.000 2.116 285 K HA -0.009 3.924 4.320 -0.645 0.000 0.203 285 K C 2.364 178.874 176.600 -0.150 0.000 1.052 285 K CA 1.264 57.336 56.287 -0.358 0.000 0.952 285 K CB -0.004 32.218 32.500 -0.464 0.000 0.729 285 K HN 0.149 nan 8.250 nan 0.000 0.446 286 S N 1.207 116.838 115.700 -0.116 0.000 2.387 286 S HA -0.065 4.017 4.470 -0.645 0.000 0.226 286 S C 2.044 176.599 174.600 -0.075 0.000 1.026 286 S CA 0.511 58.657 58.200 -0.089 0.000 0.972 286 S CB -0.250 62.894 63.200 -0.093 0.000 0.814 286 S HN 0.025 nan 8.310 nan 0.000 0.477 287 I N 2.128 122.652 120.570 -0.076 0.000 2.127 287 I HA -0.110 3.673 4.170 -0.645 0.000 0.241 287 I C 2.589 178.657 176.117 -0.082 0.000 1.075 287 I CA 0.905 62.163 61.300 -0.070 0.000 1.334 287 I CB -1.539 36.419 38.000 -0.071 0.000 1.040 287 I HN 0.214 nan 8.210 nan 0.000 0.405 288 V N 1.623 121.488 119.914 -0.082 0.000 2.324 288 V HA -0.304 3.429 4.120 -0.645 0.000 0.250 288 V C 2.285 178.359 176.094 -0.033 0.000 1.060 288 V CA 1.901 64.162 62.300 -0.065 0.000 1.042 288 V CB -0.918 30.910 31.823 0.008 0.000 0.650 288 V HN 0.421 nan 8.190 nan 0.000 0.450 289 N N 0.908 119.608 118.700 0.000 0.000 2.069 289 N HA -0.137 4.215 4.740 -0.645 0.000 0.191 289 N C 1.927 177.412 175.510 -0.041 0.000 1.031 289 N CA 1.730 54.771 53.050 -0.015 0.000 0.852 289 N CB -0.954 37.516 38.487 -0.028 0.000 1.018 289 N HN 0.515 nan 8.380 nan 0.000 0.423 290 G N 1.274 110.045 108.800 -0.049 0.000 2.476 290 G HA2 -0.210 3.362 3.960 -0.645 0.000 0.218 290 G HA3 -0.210 3.362 3.960 -0.645 0.000 0.218 290 G C 1.652 176.542 174.900 -0.016 0.000 1.164 290 G CA 0.708 45.788 45.100 -0.035 0.000 0.768 290 G HN 0.305 nan 8.290 nan 0.000 0.560 291 I N 0.501 121.039 120.570 -0.053 0.000 2.226 291 I HA -0.155 3.628 4.170 -0.645 0.000 0.245 291 I C 2.843 178.937 176.117 -0.039 0.000 1.100 291 I CA 1.041 62.297 61.300 -0.072 0.000 1.374 291 I CB -0.319 37.486 38.000 -0.325 0.000 1.057 291 I HN 0.160 nan 8.210 nan 0.000 0.413 292 V N 0.839 120.719 119.914 -0.057 0.000 2.407 292 V HA -0.225 3.507 4.120 -0.645 0.000 0.248 292 V C 2.506 178.590 176.094 -0.015 0.000 1.055 292 V CA 2.003 64.276 62.300 -0.046 0.000 1.049 292 V CB -0.462 31.318 31.823 -0.072 0.000 0.662 292 V HN 0.363 nan 8.190 nan 0.000 0.455 293 A N 0.417 123.235 122.820 -0.005 0.000 1.930 293 A HA -0.035 3.897 4.320 -0.645 0.000 0.217 293 A C 2.286 179.888 177.584 0.031 0.000 1.175 293 A CA 1.718 53.767 52.037 0.020 0.000 0.627 293 A CB -0.712 18.301 19.000 0.022 0.000 0.815 293 A HN 0.563 nan 8.150 nan 0.000 0.443 294 L N -0.121 121.124 121.223 0.037 0.000 2.013 294 L HA -0.191 3.762 4.340 -0.645 0.000 0.212 294 L C 2.310 179.208 176.870 0.045 0.000 1.073 294 L CA 2.176 57.048 54.840 0.053 0.000 0.753 294 L CB -0.926 41.195 42.059 0.103 0.000 0.890 294 L HN 0.464 nan 8.230 nan 0.000 0.432 295 L N -0.228 121.022 121.223 0.046 0.000 2.044 295 L HA -0.100 3.853 4.340 -0.645 0.000 0.205 295 L C 2.818 179.706 176.870 0.031 0.000 1.075 295 L CA 1.080 55.942 54.840 0.036 0.000 0.747 295 L CB -0.780 41.296 42.059 0.028 0.000 0.903 295 L HN 0.279 nan 8.230 nan 0.000 0.435 296 A N -0.155 122.683 122.820 0.030 0.000 2.019 296 A HA -0.182 3.751 4.320 -0.645 0.000 0.219 296 A C 2.192 179.826 177.584 0.084 0.000 1.164 296 A CA 2.109 54.177 52.037 0.051 0.000 0.644 296 A CB -0.794 18.230 19.000 0.041 0.000 0.805 296 A HN 0.525 nan 8.150 nan 0.000 0.449 297 T N -4.779 109.808 114.554 0.056 0.000 3.092 297 T HA 0.426 4.389 4.350 -0.645 0.000 0.258 297 T C 1.104 175.803 174.700 -0.002 0.000 1.031 297 T CA 0.872 62.990 62.100 0.030 0.000 0.925 297 T CB -0.056 68.795 68.868 -0.028 0.000 1.036 297 T HN 1.663 nan 8.240 nan 0.000 0.544 298 G N 1.140 109.945 108.800 0.008 0.000 2.338 298 G HA2 -0.013 3.560 3.960 -0.645 0.000 0.296 298 G HA3 -0.013 3.560 3.960 -0.645 0.000 0.296 298 G C 0.440 175.321 174.900 -0.032 0.000 1.040 298 G CA -0.204 44.886 45.100 -0.017 0.000 1.004 298 G HN 0.988 nan 8.290 nan 0.000 0.509 299 G N -0.518 108.272 108.800 -0.016 0.000 2.634 299 G HA2 0.549 4.121 3.960 -0.645 0.000 0.255 299 G HA3 0.549 4.121 3.960 -0.645 0.000 0.255 299 G C 0.718 175.605 174.900 -0.023 0.000 1.205 299 G CA 0.710 45.802 45.100 -0.014 0.000 0.884 299 G HN 1.398 nan 8.290 nan 0.000 0.549 300 S N -1.326 114.365 115.700 -0.015 0.000 2.558 300 S HA 0.073 4.156 4.470 -0.645 0.000 0.288 300 S C 2.033 176.609 174.600 -0.040 0.000 1.318 300 S CA 0.492 58.678 58.200 -0.024 0.000 1.056 300 S CB 0.474 63.678 63.200 0.005 0.000 0.853 300 S HN 0.977 nan 8.310 nan 0.000 0.505 301 T N 2.679 117.188 114.554 -0.076 0.000 3.007 301 T HA -0.074 3.889 4.350 -0.645 0.000 0.270 301 T C 1.426 176.093 174.700 -0.055 0.000 1.107 301 T CA 1.037 63.064 62.100 -0.121 0.000 1.118 301 T CB -0.432 68.306 68.868 -0.217 0.000 0.889 301 T HN 0.650 nan 8.240 nan 0.000 0.506 302 N N 1.805 120.488 118.700 -0.028 0.000 2.149 302 N HA 0.024 4.376 4.740 -0.645 0.000 0.188 302 N C 1.754 177.127 175.510 -0.228 0.000 1.019 302 N CA 0.946 53.943 53.050 -0.090 0.000 0.857 302 N CB -0.486 37.987 38.487 -0.023 0.000 0.997 302 N HN 0.430 nan 8.380 nan 0.000 0.426 303 L N 1.123 122.314 121.223 -0.055 0.000 2.362 303 L HA -0.058 3.895 4.340 -0.645 0.000 0.219 303 L C 1.339 178.216 176.870 0.012 0.000 1.134 303 L CA 0.388 55.248 54.840 0.033 0.000 0.807 303 L CB -0.831 41.290 42.059 0.104 0.000 0.927 303 L HN 0.270 nan 8.230 nan 0.000 0.447 307 I N 1.186 121.883 120.570 0.212 0.000 2.179 307 I HA -0.210 3.572 4.170 -0.645 0.000 0.242 307 I C 2.354 178.568 176.117 0.162 0.000 1.088 307 I CA 1.490 62.902 61.300 0.186 0.000 1.357 307 I CB -0.187 37.974 38.000 0.267 0.000 1.051 307 I HN -0.023 nan 8.210 nan 0.000 0.409 308 V N 1.075 121.107 119.914 0.196 0.000 2.255 308 V HA -0.336 3.397 4.120 -0.645 0.000 0.247 308 V C 2.735 178.869 176.094 0.067 0.000 1.051 308 V CA 2.160 64.543 62.300 0.139 0.000 1.018 308 V CB -1.081 30.820 31.823 0.130 0.000 0.641 308 V HN 0.519 nan 8.190 nan 0.000 0.445 309 A N -0.151 122.713 122.820 0.073 0.000 1.908 309 A HA -0.142 3.791 4.320 -0.645 0.000 0.218 309 A C 2.404 180.011 177.584 0.039 0.000 1.181 309 A CA 2.289 54.359 52.037 0.055 0.000 0.627 309 A CB -0.823 18.231 19.000 0.091 0.000 0.818 309 A HN 0.593 nan 8.150 nan 0.000 0.445 310 A N -0.300 122.553 122.820 0.056 0.000 1.898 310 A HA 0.221 4.154 4.320 -0.645 0.000 0.216 310 A C 2.508 180.081 177.584 -0.017 0.000 1.181 310 A CA 1.940 53.995 52.037 0.029 0.000 0.620 310 A CB -1.009 18.019 19.000 0.046 0.000 0.819 310 A HN 1.048 nan 8.150 nan 0.000 0.442 311 A N -0.159 122.655 122.820 -0.010 0.000 1.883 311 A HA -0.189 3.744 4.320 -0.645 0.000 0.217 311 A C 2.185 179.714 177.584 -0.092 0.000 1.186 311 A CA 2.188 54.196 52.037 -0.048 0.000 0.624 311 A CB -0.471 18.517 19.000 -0.020 0.000 0.822 311 A HN 0.431 nan 8.150 nan 0.000 0.444 312 R N 0.106 120.569 120.500 -0.062 0.000 2.091 312 R HA -0.076 3.876 4.340 -0.645 0.000 0.238 312 R C 2.161 178.381 176.300 -0.133 0.000 1.136 312 R CA 1.863 57.916 56.100 -0.078 0.000 0.959 312 R CB -0.947 29.328 30.300 -0.042 0.000 0.856 312 R HN 0.431 nan 8.270 nan 0.000 0.437 313 A N -0.356 122.387 122.820 -0.129 0.000 2.024 313 A HA -0.053 3.879 4.320 -0.645 0.000 0.220 313 A C 1.883 179.187 177.584 -0.468 0.000 1.164 313 A CA 1.739 53.671 52.037 -0.174 0.000 0.643 313 A CB -0.629 18.322 19.000 -0.082 0.000 0.806 313 A HN 0.420 nan 8.150 nan 0.000 0.451 314 A N -1.922 120.568 122.820 -0.550 0.000 2.507 314 A HA 0.471 4.404 4.320 -0.645 0.000 0.270 314 A C 1.532 178.668 177.584 -0.747 0.000 1.318 314 A CA 0.883 52.291 52.037 -1.049 0.000 0.924 314 A CB -0.970 17.740 19.000 -0.483 0.000 1.061 314 A HN 1.838 nan 8.150 nan 0.000 0.516 315 G N -0.539 107.994 108.800 -0.445 0.000 2.148 315 G HA2 -0.241 3.332 3.960 -0.645 0.000 0.254 315 G HA3 -0.241 3.332 3.960 -0.645 0.000 0.254 315 G C -0.000 174.841 174.900 -0.098 0.000 0.981 315 G CA 0.513 45.513 45.100 -0.166 0.000 0.670 315 G HN 0.545 nan 8.290 nan 0.000 0.528 316 I N 1.056 121.555 120.570 -0.118 0.000 2.330 316 I HA 0.472 4.255 4.170 -0.645 0.000 0.289 316 I C 0.423 176.507 176.117 -0.055 0.000 1.001 316 I CA -0.946 60.310 61.300 -0.074 0.000 1.193 316 I CB 1.425 39.379 38.000 -0.076 0.000 1.345 316 I HN -0.016 nan 8.210 nan 0.000 0.461 317 I N 7.243 127.789 120.570 -0.040 0.000 2.304 317 I HA 0.355 4.137 4.170 -0.645 0.000 0.291 317 I C -0.487 175.618 176.117 -0.019 0.000 1.018 317 I CA -0.565 60.718 61.300 -0.029 0.000 1.260 317 I CB 0.964 38.948 38.000 -0.027 0.000 1.390 317 I HN 0.215 nan 8.210 nan 0.000 0.475 318 V N 6.714 126.628 119.914 -0.000 0.000 2.604 318 V HA 0.486 4.219 4.120 -0.645 0.000 0.305 318 V C -0.233 175.907 176.094 0.077 0.000 1.043 318 V CA -0.721 61.596 62.300 0.028 0.000 0.888 318 V CB 1.752 33.593 31.823 0.031 0.000 0.995 318 V HN 0.921 nan 8.190 nan 0.000 0.429 319 N N 0.939 119.703 118.700 0.107 0.000 2.966 319 N HA 0.343 4.696 4.740 -0.645 0.000 0.314 319 N C -0.143 175.581 175.510 0.356 0.000 1.397 319 N CA -0.854 52.256 53.050 0.100 0.000 0.776 319 N CB 1.401 39.883 38.487 -0.008 0.000 1.576 319 N HN 0.431 nan 8.380 nan 0.000 0.592 320 W N 0.518 121.924 121.300 0.178 0.000 2.425 320 W HA -0.020 4.251 4.660 -0.650 0.000 0.277 320 W C 0.985 177.603 176.519 0.164 0.000 1.231 320 W CA 0.672 58.122 57.345 0.176 0.000 1.248 320 W CB -1.114 28.374 29.460 0.047 0.000 1.117 320 W HN 0.670 nan 8.180 nan 0.000 0.568 321 D N 0.026 120.615 120.400 0.314 0.000 2.149 321 D HA -0.188 4.065 4.640 -0.645 0.000 0.198 321 D C 1.623 178.016 176.300 0.155 0.000 0.990 321 D CA 1.812 55.925 54.000 0.189 0.000 0.839 321 D CB -0.315 40.557 40.800 0.121 0.000 0.948 321 D HN 0.020 nan 8.370 nan 0.000 0.460 322 D N -0.301 120.189 120.400 0.150 0.000 2.097 322 D HA -0.128 4.125 4.640 -0.645 0.000 0.197 322 D C 1.928 178.238 176.300 0.015 0.000 0.984 322 D CA 0.698 54.722 54.000 0.039 0.000 0.826 322 D CB -0.462 40.310 40.800 -0.045 0.000 0.973 322 D HN 0.240 nan 8.370 nan 0.000 0.460 323 F N 1.209 121.212 119.950 0.088 0.000 2.095 323 F HA -0.174 3.972 4.527 -0.636 0.000 0.298 323 F C 2.872 178.683 175.800 0.020 0.000 1.104 323 F CA 1.113 59.148 58.000 0.059 0.000 1.232 323 F CB -0.550 38.505 39.000 0.092 0.000 0.987 323 F HN -0.121 nan 8.300 nan 0.000 0.475 324 S N -0.628 115.206 115.700 0.222 0.000 2.382 324 S HA -0.179 3.904 4.470 -0.645 0.000 0.228 324 S C 1.957 176.595 174.600 0.063 0.000 1.027 324 S CA 1.466 59.728 58.200 0.104 0.000 0.991 324 S CB -0.266 62.985 63.200 0.084 0.000 0.823 324 S HN 0.427 nan 8.310 nan 0.000 0.469 325 E N 0.289 120.526 120.200 0.061 0.000 2.112 325 E HA 0.015 3.978 4.350 -0.645 0.000 0.190 325 E C 2.074 178.676 176.600 0.003 0.000 0.979 325 E CA 0.781 57.200 56.400 0.032 0.000 0.814 325 E CB -0.123 29.597 29.700 0.034 0.000 0.762 325 E HN 0.444 nan 8.360 nan 0.000 0.460 326 L N 0.551 121.765 121.223 -0.014 0.000 2.093 326 L HA -0.174 3.779 4.340 -0.645 0.000 0.208 326 L C 2.655 179.497 176.870 -0.047 0.000 1.085 326 L CA 0.740 55.547 54.840 -0.055 0.000 0.755 326 L CB -0.364 41.640 42.059 -0.092 0.000 0.904 326 L HN 0.131 nan 8.230 nan 0.000 0.435 327 S N -0.146 115.552 115.700 -0.003 0.000 2.365 327 S HA -0.245 3.838 4.470 -0.645 0.000 0.225 327 S C 1.621 176.211 174.600 -0.017 0.000 1.039 327 S CA 1.783 59.984 58.200 0.002 0.000 1.033 327 S CB -0.265 62.950 63.200 0.025 0.000 0.887 327 S HN 0.422 nan 8.310 nan 0.000 0.447 328 D N 0.511 120.904 120.400 -0.012 0.000 2.309 328 D HA 0.044 4.297 4.640 -0.645 0.000 0.212 328 D C 1.527 177.809 176.300 -0.029 0.000 0.968 328 D CA 1.027 55.021 54.000 -0.010 0.000 0.882 328 D CB -0.089 40.715 40.800 0.007 0.000 0.918 328 D HN 0.522 nan 8.370 nan 0.000 0.503 329 A N -0.179 122.591 122.820 -0.082 0.000 2.324 329 A HA 0.210 4.142 4.320 -0.645 0.000 0.220 329 A C 0.700 178.139 177.584 -0.241 0.000 1.209 329 A CA -0.113 51.803 52.037 -0.203 0.000 0.918 329 A CB 0.929 19.711 19.000 -0.364 0.000 0.959 329 A HN 0.003 nan 8.150 nan 0.000 0.507 330 V N 3.513 123.343 119.914 -0.140 0.000 2.347 330 V HA 0.323 4.055 4.120 -0.645 0.000 0.280 330 V C -2.452 173.613 176.094 -0.048 0.000 1.021 330 V CA -1.927 60.309 62.300 -0.106 0.000 0.847 330 V CB 1.489 33.262 31.823 -0.084 0.000 0.990 330 V HN 0.264 nan 8.190 nan 0.000 0.444 331 P HA 0.191 nan 4.420 nan 0.000 0.277 331 P C -0.633 176.685 177.300 0.030 0.000 1.240 331 P CA -0.566 62.532 63.100 -0.003 0.000 0.798 331 P CB 1.304 32.996 31.700 -0.013 0.000 0.979 332 L N 3.237 124.505 121.223 0.075 0.000 2.315 332 L HA 0.085 4.037 4.340 -0.645 0.000 0.283 332 L C 0.594 177.597 176.870 0.222 0.000 1.089 332 L CA 0.319 55.248 54.840 0.148 0.000 0.833 332 L CB -0.314 41.848 42.059 0.172 0.000 1.170 332 L HN 0.191 nan 8.230 nan 0.000 0.442 333 L N 5.208 126.564 121.223 0.223 0.000 2.701 333 L HA 0.513 4.466 4.340 -0.645 0.000 0.238 333 L C 0.557 177.698 176.870 0.451 0.000 1.106 333 L CA 0.340 55.299 54.840 0.198 0.000 0.898 333 L CB -1.118 41.014 42.059 0.121 0.000 1.188 333 L HN 0.708 nan 8.230 nan 0.000 0.508 334 A N 0.070 123.187 122.820 0.495 0.000 2.435 334 A HA 0.771 4.703 4.320 -0.645 0.000 0.304 334 A C -0.344 177.345 177.584 0.174 0.000 1.064 334 A CA -0.526 51.781 52.037 0.451 0.000 0.727 334 A CB 1.411 20.617 19.000 0.344 0.000 1.284 334 A HN 0.141 nan 8.150 nan 0.000 0.415 335 R N 1.357 121.886 120.500 0.048 0.000 2.415 335 R HA 0.490 4.443 4.340 -0.645 0.000 0.292 335 R C -1.139 175.127 176.300 -0.058 0.000 1.295 335 R CA -0.245 55.760 56.100 -0.159 0.000 1.137 335 R CB 1.695 31.742 30.300 -0.423 0.000 1.135 335 R HN 0.493 nan 8.270 nan 0.000 0.560 336 V N 2.829 122.710 119.914 -0.054 0.000 2.975 336 V HA 0.093 3.826 4.120 -0.645 0.000 0.318 336 V C 1.036 177.141 176.094 0.018 0.000 1.077 336 V CA -0.402 61.894 62.300 -0.006 0.000 1.000 336 V CB 1.362 33.145 31.823 -0.068 0.000 1.066 336 V HN 0.750 nan 8.190 nan 0.000 0.452 337 Y N 5.277 125.578 120.300 0.001 0.000 2.024 337 Y HA -0.272 3.890 4.550 -0.645 0.000 0.257 337 Y C -0.981 174.916 175.900 -0.005 0.000 1.233 337 Y CA 3.383 61.500 58.100 0.027 0.000 1.087 337 Y CB -1.860 36.633 38.460 0.053 0.000 0.905 337 Y HN 0.648 nan 8.280 nan 0.000 0.503 338 P HA -0.154 nan 4.420 nan 0.000 0.215 338 P C 0.370 177.426 177.300 -0.407 0.000 1.157 338 P CA 2.345 65.097 63.100 -0.581 0.000 0.874 338 P CB -0.080 31.476 31.700 -0.240 0.000 0.790 339 N N -0.587 117.960 118.700 -0.254 0.000 2.455 339 N HA 0.293 4.646 4.740 -0.645 0.000 0.258 339 N C 0.802 176.187 175.510 -0.208 0.000 1.158 339 N CA 0.351 53.275 53.050 -0.211 0.000 0.893 339 N CB 0.544 38.935 38.487 -0.160 0.000 1.173 339 N HN 0.189 nan 8.380 nan 0.000 0.503 340 G N -0.850 107.819 108.800 -0.218 0.000 2.512 340 G HA2 0.030 3.602 3.960 -0.645 0.000 0.186 340 G HA3 0.030 3.602 3.960 -0.645 0.000 0.186 340 G C -0.513 174.334 174.900 -0.088 0.000 1.189 340 G CA -0.182 44.824 45.100 -0.157 0.000 0.994 340 G HN 0.222 nan 8.290 nan 0.000 0.506 341 H N -0.400 118.671 119.070 0.003 0.000 3.207 341 H HA 0.572 4.741 4.556 -0.646 0.000 0.237 341 H C 1.466 176.893 175.328 0.166 0.000 0.959 341 H CA 0.709 56.827 56.048 0.116 0.000 1.091 341 H CB 0.445 30.252 29.762 0.076 0.000 1.447 341 H HN 0.687 nan 8.280 nan 0.000 0.477 342 A N 2.843 125.781 122.820 0.196 0.000 2.488 342 A HA 0.186 4.118 4.320 -0.645 0.000 0.249 342 A C 0.651 178.356 177.584 0.201 0.000 1.083 342 A CA 0.000 52.112 52.037 0.125 0.000 0.768 342 A CB -0.045 18.831 19.000 -0.207 0.000 1.017 342 A HN 0.489 nan 8.150 nan 0.000 0.496 343 D N 1.694 122.229 120.400 0.224 0.000 2.440 343 D HA 0.081 4.334 4.640 -0.645 0.000 0.269 343 D C 1.046 177.486 176.300 0.233 0.000 1.249 343 D CA -0.579 53.540 54.000 0.197 0.000 1.055 343 D CB 0.538 41.409 40.800 0.118 0.000 1.104 343 D HN 0.287 nan 8.370 nan 0.000 0.561 344 I N 0.406 121.106 120.570 0.216 0.000 2.439 344 I HA -0.227 3.556 4.170 -0.645 0.000 0.251 344 I C 1.915 178.241 176.117 0.349 0.000 1.139 344 I CA 0.901 62.373 61.300 0.287 0.000 1.438 344 I CB -0.403 37.769 38.000 0.286 0.000 1.085 344 I HN 0.261 nan 8.210 nan 0.000 0.427 345 N N -0.433 118.425 118.700 0.264 0.000 2.188 345 N HA -0.241 4.112 4.740 -0.645 0.000 0.184 345 N C 1.866 177.523 175.510 0.244 0.000 1.018 345 N CA 1.183 54.369 53.050 0.226 0.000 0.858 345 N CB -0.589 37.983 38.487 0.142 0.000 0.989 345 N HN 0.461 nan 8.380 nan 0.000 0.426 346 H N 0.907 120.064 119.070 0.144 0.000 2.357 346 H HA -0.069 4.101 4.556 -0.644 0.000 0.301 346 H C 1.864 177.264 175.328 0.120 0.000 1.082 346 H CA 0.946 57.059 56.048 0.110 0.000 1.342 346 H CB -0.556 29.271 29.762 0.109 0.000 1.389 346 H HN 0.187 nan 8.280 nan 0.000 0.511 347 F N 0.914 120.971 119.950 0.179 0.000 2.095 347 F HA -0.220 3.916 4.527 -0.652 0.000 0.298 347 F C 2.861 178.667 175.800 0.010 0.000 1.104 347 F CA 2.136 60.176 58.000 0.066 0.000 1.232 347 F CB -0.662 38.368 39.000 0.051 0.000 0.987 347 F HN 0.288 nan 8.300 nan 0.000 0.475 348 H N 0.125 119.106 119.070 -0.149 0.000 2.387 348 H HA -0.093 4.075 4.556 -0.646 0.000 0.299 348 H C 2.133 177.310 175.328 -0.252 0.000 1.090 348 H CA 1.281 57.114 56.048 -0.359 0.000 1.332 348 H CB -0.170 29.453 29.762 -0.231 0.000 1.386 348 H HN 0.399 nan 8.280 nan 0.000 0.516 349 A N 0.879 123.629 122.820 -0.115 0.000 2.015 349 A HA -0.016 3.917 4.320 -0.645 0.000 0.219 349 A C 2.575 180.037 177.584 -0.203 0.000 1.163 349 A CA 1.280 53.232 52.037 -0.141 0.000 0.646 349 A CB -0.734 18.243 19.000 -0.039 0.000 0.806 349 A HN 0.547 nan 8.150 nan 0.000 0.448 350 A N -2.099 120.598 122.820 -0.205 0.000 2.066 350 A HA 0.374 4.307 4.320 -0.645 0.000 0.218 350 A C 1.797 179.123 177.584 -0.429 0.000 1.157 350 A CA 1.883 53.772 52.037 -0.247 0.000 0.670 350 A CB -0.393 18.501 19.000 -0.176 0.000 0.804 350 A HN 1.482 nan 8.150 nan 0.000 0.453 351 G N -3.387 105.113 108.800 -0.500 0.000 3.685 351 G HA2 0.449 4.022 3.960 -0.645 0.000 0.215 351 G HA3 0.449 4.022 3.960 -0.645 0.000 0.215 351 G C 1.168 175.805 174.900 -0.438 0.000 0.987 351 G CA 0.705 45.522 45.100 -0.472 0.000 0.884 351 G HN 2.057 nan 8.290 nan 0.000 0.406 355 F N 1.177 121.109 119.950 -0.030 0.000 2.163 355 F HA 0.085 4.234 4.527 -0.631 0.000 0.297 355 F C 1.725 177.522 175.800 -0.005 0.000 1.094 355 F CA 2.108 60.083 58.000 -0.043 0.000 1.290 355 F CB -0.135 38.799 39.000 -0.110 0.000 1.017 355 F HN 0.226 nan 8.300 nan 0.000 0.483 356 L N 0.325 121.566 121.223 0.028 0.000 2.017 356 L HA -0.213 3.740 4.340 -0.645 0.000 0.208 356 L C 2.261 179.093 176.870 -0.064 0.000 1.073 356 L CA 1.505 56.336 54.840 -0.016 0.000 0.745 356 L CB -0.691 41.498 42.059 0.216 0.000 0.894 356 L HN 0.123 nan 8.230 nan 0.000 0.432 357 I N -0.094 120.488 120.570 0.020 0.000 2.208 357 I HA -0.325 3.458 4.170 -0.645 0.000 0.245 357 I C 2.489 178.580 176.117 -0.043 0.000 1.097 357 I CA 1.599 62.909 61.300 0.016 0.000 1.363 357 I CB -1.490 36.565 38.000 0.091 0.000 1.051 357 I HN 0.437 nan 8.210 nan 0.000 0.413 358 K N 0.830 121.185 120.400 -0.075 0.000 2.097 358 K HA -0.177 3.756 4.320 -0.645 0.000 0.205 358 K C 2.007 178.503 176.600 -0.173 0.000 1.050 358 K CA 1.114 57.342 56.287 -0.099 0.000 0.938 358 K CB 0.149 32.601 32.500 -0.080 0.000 0.718 358 K HN 0.174 nan 8.250 nan 0.000 0.442 359 E N 0.849 120.856 120.200 -0.321 0.000 2.077 359 E HA -0.166 3.797 4.350 -0.645 0.000 0.193 359 E C 2.094 178.591 176.600 -0.171 0.000 0.989 359 E CA 1.060 57.266 56.400 -0.323 0.000 0.800 359 E CB -0.106 29.291 29.700 -0.506 0.000 0.746 359 E HN 0.365 nan 8.360 nan 0.000 0.452 360 L N 0.138 121.279 121.223 -0.136 0.000 2.131 360 L HA -0.122 3.830 4.340 -0.645 0.000 0.206 360 L C 2.358 179.184 176.870 -0.073 0.000 1.087 360 L CA 0.221 55.007 54.840 -0.090 0.000 0.767 360 L CB -0.292 41.724 42.059 -0.073 0.000 0.917 360 L HN 0.115 nan 8.230 nan 0.000 0.441 361 L N 0.049 121.234 121.223 -0.063 0.000 2.017 361 L HA -0.225 3.728 4.340 -0.645 0.000 0.208 361 L C 2.157 179.024 176.870 -0.004 0.000 1.073 361 L CA 1.808 56.623 54.840 -0.041 0.000 0.745 361 L CB -1.119 40.927 42.059 -0.021 0.000 0.894 361 L HN 0.268 nan 8.230 nan 0.000 0.432 362 D N -0.576 119.816 120.400 -0.014 0.000 2.219 362 D HA -0.081 4.171 4.640 -0.645 0.000 0.205 362 D C 1.986 178.302 176.300 0.027 0.000 0.970 362 D CA 1.248 55.255 54.000 0.011 0.000 0.851 362 D CB 0.091 40.874 40.800 -0.028 0.000 0.943 362 D HN 0.315 nan 8.370 nan 0.000 0.488 363 A N -0.245 122.576 122.820 0.002 0.000 2.251 363 A HA 0.428 4.361 4.320 -0.645 0.000 0.209 363 A C 1.603 179.217 177.584 0.049 0.000 1.187 363 A CA 0.780 52.831 52.037 0.023 0.000 0.823 363 A CB -0.221 18.778 19.000 -0.003 0.000 0.846 363 A HN 0.199 nan 8.150 nan 0.000 0.486 364 G N -0.807 108.007 108.800 0.025 0.000 2.272 364 G HA2 -0.224 3.349 3.960 -0.645 0.000 0.280 364 G HA3 -0.224 3.349 3.960 -0.645 0.000 0.280 364 G C 0.444 175.291 174.900 -0.089 0.000 1.067 364 G CA 0.545 45.623 45.100 -0.037 0.000 0.902 364 G HN 0.489 nan 8.290 nan 0.000 0.500 365 L N -1.575 119.582 121.223 -0.110 0.000 2.609 365 L HA 0.451 4.404 4.340 -0.645 0.000 0.230 365 L C 1.120 177.880 176.870 -0.185 0.000 1.087 365 L CA 0.218 54.971 54.840 -0.146 0.000 0.874 365 L CB 0.268 42.254 42.059 -0.122 0.000 1.114 365 L HN 0.230 nan 8.230 nan 0.000 0.488 366 L N -0.493 120.622 121.223 -0.179 0.000 2.365 366 L HA 0.394 4.347 4.340 -0.645 0.000 0.273 366 L C -0.342 176.403 176.870 -0.208 0.000 1.000 366 L CA -0.789 53.955 54.840 -0.161 0.000 0.819 366 L CB 1.669 43.676 42.059 -0.086 0.000 1.284 366 L HN 0.025 nan 8.230 nan 0.000 0.418 367 H N 3.514 122.526 119.070 -0.097 0.000 3.026 367 H HA -0.006 4.183 4.556 -0.613 0.000 0.289 367 H C 0.502 175.760 175.328 -0.116 0.000 1.022 367 H CA 0.149 56.133 56.048 -0.106 0.000 1.477 367 H CB 1.514 31.219 29.762 -0.095 0.000 1.510 367 H HN 0.649 nan 8.280 nan 0.000 0.535 368 E N 2.767 122.951 120.200 -0.026 0.000 2.158 368 E HA -0.111 3.852 4.350 -0.645 0.000 0.191 368 E C 0.037 176.569 176.600 -0.114 0.000 0.982 368 E CA 0.374 56.741 56.400 -0.056 0.000 0.823 368 E CB 0.247 29.928 29.700 -0.033 0.000 0.766 368 E HN 0.703 nan 8.360 nan 0.000 0.468 369 D N 1.344 121.707 120.400 -0.062 0.000 2.767 369 D HA 0.023 4.275 4.640 -0.645 0.000 0.231 369 D C 0.234 176.390 176.300 -0.240 0.000 1.105 369 D CA -0.170 53.780 54.000 -0.083 0.000 1.024 369 D CB -0.298 40.577 40.800 0.126 0.000 1.123 369 D HN -0.136 nan 8.370 nan 0.000 0.470 370 V N -1.975 117.621 119.914 -0.529 0.000 2.789 370 V HA 0.458 4.190 4.120 -0.645 0.000 0.311 370 V C -0.149 175.582 176.094 -0.604 0.000 1.073 370 V CA -1.302 60.751 62.300 -0.411 0.000 0.921 370 V CB 1.810 33.502 31.823 -0.218 0.000 1.009 370 V HN 0.253 nan 8.190 nan 0.000 0.426 371 N N 2.041 120.598 118.700 -0.239 0.000 2.497 371 N HA 0.468 4.821 4.740 -0.645 0.000 0.271 371 N C -0.013 175.462 175.510 -0.058 0.000 1.142 371 N CA 0.260 53.280 53.050 -0.050 0.000 0.965 371 N CB 1.062 39.627 38.487 0.130 0.000 1.077 371 N HN 1.103 nan 8.380 nan 0.000 0.462 372 T N -0.989 113.558 114.554 -0.013 0.000 2.927 372 T HA 0.209 4.172 4.350 -0.645 0.000 0.286 372 T C 1.508 176.252 174.700 0.073 0.000 1.040 372 T CA -0.749 61.372 62.100 0.036 0.000 1.010 372 T CB 1.040 69.996 68.868 0.147 0.000 1.177 372 T HN 0.226 nan 8.240 nan 0.000 0.546 373 V N -1.490 118.485 119.914 0.103 0.000 2.913 373 V HA 0.261 3.994 4.120 -0.645 0.000 0.260 373 V C 2.196 178.322 176.094 0.053 0.000 1.098 373 V CA 1.378 63.728 62.300 0.084 0.000 1.121 373 V CB -1.648 30.239 31.823 0.107 0.000 0.714 373 V HN 1.011 nan 8.190 nan 0.000 0.487 374 A N -0.371 122.475 122.820 0.044 0.000 2.308 374 A HA 0.663 4.596 4.320 -0.645 0.000 0.217 374 A C 1.230 178.771 177.584 -0.071 0.000 1.216 374 A CA 0.712 52.689 52.037 -0.099 0.000 0.864 374 A CB -0.495 18.312 19.000 -0.322 0.000 0.902 374 A HN 1.737 nan 8.150 nan 0.000 0.499 375 G N -1.776 107.034 108.800 0.016 0.000 2.423 375 G HA2 0.038 3.611 3.960 -0.645 0.000 0.684 375 G HA3 0.038 3.611 3.960 -0.645 0.000 0.684 375 G C -0.635 174.320 174.900 0.092 0.000 1.309 375 G CA -0.523 44.609 45.100 0.053 0.000 0.950 375 G HN 0.635 nan 8.290 nan 0.000 0.587 376 Y N 1.142 121.450 120.300 0.012 0.000 2.425 376 Y HA 0.425 4.589 4.550 -0.642 0.000 0.331 376 Y C 0.931 176.848 175.900 0.028 0.000 1.157 376 Y CA 1.765 59.877 58.100 0.020 0.000 1.372 376 Y CB 0.980 39.449 38.460 0.014 0.000 1.253 376 Y HN 2.373 nan 8.280 nan 0.000 0.536 377 G N 5.258 113.772 108.800 -0.476 0.000 3.338 377 G HA2 -0.206 3.367 3.960 -0.645 0.000 0.686 377 G HA3 -0.206 3.367 3.960 -0.645 0.000 0.686 377 G C -0.369 174.476 174.900 -0.092 0.000 1.053 377 G CA -0.375 44.574 45.100 -0.253 0.000 0.852 377 G HN 0.846 nan 8.290 nan 0.000 0.545 378 L N 1.760 122.928 121.223 -0.090 0.000 2.456 378 L HA 0.164 4.117 4.340 -0.645 0.000 0.224 378 L C 2.629 179.563 176.870 0.106 0.000 1.148 378 L CA 1.749 56.600 54.840 0.019 0.000 0.825 378 L CB -0.206 41.816 42.059 -0.062 0.000 0.937 378 L HN 0.630 nan 8.230 nan 0.000 0.450 379 R N -0.163 120.367 120.500 0.051 0.000 2.293 379 R HA -0.087 3.866 4.340 -0.645 0.000 0.219 379 R C 2.108 178.437 176.300 0.048 0.000 1.091 379 R CA 1.067 57.198 56.100 0.052 0.000 1.004 379 R CB -0.355 29.968 30.300 0.038 0.000 0.865 379 R HN 0.349 nan 8.270 nan 0.000 0.469 380 R N -1.702 118.822 120.500 0.039 0.000 2.189 380 R HA -0.091 3.862 4.340 -0.645 0.000 0.223 380 R C 0.854 177.035 176.300 -0.197 0.000 1.092 380 R CA 1.079 57.118 56.100 -0.102 0.000 0.989 380 R CB -0.095 30.089 30.300 -0.192 0.000 0.876 380 R HN 0.275 nan 8.270 nan 0.000 0.457 381 Y N 0.079 120.355 120.300 -0.040 0.000 2.477 381 Y HA -0.017 4.148 4.550 -0.643 0.000 0.303 381 Y C 1.768 177.705 175.900 0.060 0.000 1.202 381 Y CA 0.663 58.771 58.100 0.013 0.000 1.282 381 Y CB 0.197 38.669 38.460 0.020 0.000 1.071 381 Y HN 0.055 nan 8.280 nan 0.000 0.510 382 T N -3.514 111.111 114.554 0.118 0.000 3.105 382 T HA 0.204 4.167 4.350 -0.645 0.000 0.253 382 T C 0.351 175.113 174.700 0.103 0.000 1.047 382 T CA -0.225 61.939 62.100 0.107 0.000 0.944 382 T CB 0.005 68.917 68.868 0.074 0.000 1.016 382 T HN 0.143 nan 8.240 nan 0.000 0.544 383 Q N 0.799 120.657 119.800 0.097 0.000 2.257 383 Q HA 0.532 4.485 4.340 -0.645 0.000 0.262 383 Q C -0.888 175.296 176.000 0.307 0.000 0.997 383 Q CA -0.695 55.207 55.803 0.165 0.000 0.873 383 Q CB 1.984 30.808 28.738 0.144 0.000 1.312 383 Q HN 0.480 nan 8.270 nan 0.000 0.450 384 E N 2.247 122.637 120.200 0.317 0.000 2.212 384 E HA 0.356 4.318 4.350 -0.645 0.000 0.268 384 E C -2.480 174.188 176.600 0.114 0.000 0.902 384 E CA -2.213 54.358 56.400 0.285 0.000 0.779 384 E CB 1.750 31.553 29.700 0.171 0.000 1.172 384 E HN 0.275 nan 8.360 nan 0.000 0.409 385 P HA 0.131 nan 4.420 nan 0.000 0.282 385 P C -0.998 176.124 177.300 -0.297 0.000 1.262 385 P CA -0.262 62.444 63.100 -0.658 0.000 0.773 385 P CB 0.751 32.057 31.700 -0.656 0.000 0.879 386 K N 2.941 123.163 120.400 -0.296 0.000 2.427 386 K HA 0.384 4.317 4.320 -0.645 0.000 0.252 386 K C -0.856 175.650 176.600 -0.157 0.000 0.931 386 K CA -1.103 55.093 56.287 -0.152 0.000 0.793 386 K CB 2.410 34.861 32.500 -0.082 0.000 1.211 386 K HN 0.324 nan 8.250 nan 0.000 0.426 387 L N 4.521 125.679 121.223 -0.109 0.000 2.328 387 L HA 0.326 4.279 4.340 -0.645 0.000 0.280 387 L C -1.023 175.811 176.870 -0.060 0.000 1.111 387 L CA -0.084 54.702 54.840 -0.091 0.000 0.909 387 L CB -0.121 41.893 42.059 -0.075 0.000 1.277 387 L HN 0.385 nan 8.230 nan 0.000 0.433 388 L N 4.086 125.275 121.223 -0.057 0.000 2.305 388 L HA 0.426 4.379 4.340 -0.645 0.000 0.284 388 L C 0.139 176.992 176.870 -0.028 0.000 1.013 388 L CA -0.861 53.958 54.840 -0.036 0.000 0.819 388 L CB 1.183 43.224 42.059 -0.030 0.000 1.227 388 L HN 0.437 nan 8.230 nan 0.000 0.417 389 D N 2.923 123.310 120.400 -0.021 0.000 2.772 389 D HA -0.176 4.077 4.640 -0.645 0.000 0.233 389 D C 1.173 177.462 176.300 -0.018 0.000 1.143 389 D CA 1.661 55.651 54.000 -0.016 0.000 0.700 389 D CB -0.821 39.972 40.800 -0.011 0.000 1.076 389 D HN 1.096 nan 8.370 nan 0.000 0.430 390 G N -0.377 108.409 108.800 -0.024 0.000 2.155 390 G HA2 -0.368 3.204 3.960 -0.645 0.000 0.257 390 G HA3 -0.368 3.204 3.960 -0.645 0.000 0.257 390 G C 0.087 174.970 174.900 -0.029 0.000 0.983 390 G CA 0.563 45.648 45.100 -0.025 0.000 0.676 390 G HN 0.616 nan 8.290 nan 0.000 0.528 391 E N -0.298 119.881 120.200 -0.034 0.000 2.199 391 E HA 0.532 4.495 4.350 -0.645 0.000 0.265 391 E C -0.084 176.476 176.600 -0.067 0.000 0.882 391 E CA -1.151 55.227 56.400 -0.038 0.000 0.759 391 E CB 1.151 30.839 29.700 -0.021 0.000 1.148 391 E HN 0.319 nan 8.360 nan 0.000 0.412 392 L N 4.619 125.787 121.223 -0.093 0.000 2.455 392 L HA 0.328 4.281 4.340 -0.645 0.000 0.272 392 L C -0.681 176.082 176.870 -0.178 0.000 1.174 392 L CA 0.703 55.434 54.840 -0.181 0.000 0.869 392 L CB 0.403 42.329 42.059 -0.222 0.000 1.130 392 L HN 0.603 nan 8.230 nan 0.000 0.474 393 R N 4.302 124.657 120.500 -0.242 0.000 2.668 393 R HA 0.367 4.320 4.340 -0.645 0.000 0.272 393 R C -1.832 174.350 176.300 -0.196 0.000 1.019 393 R CA -0.640 55.385 56.100 -0.125 0.000 0.894 393 R CB 1.189 31.476 30.300 -0.020 0.000 1.228 393 R HN 0.678 nan 8.270 nan 0.000 0.460 394 W N 4.915 126.217 121.300 0.003 0.000 2.335 394 W HA 0.359 4.632 4.660 -0.645 0.000 0.307 394 W C -0.230 176.291 176.519 0.005 0.000 1.117 394 W CA -0.462 56.883 57.345 0.000 0.000 1.228 394 W CB 1.542 30.991 29.460 -0.018 0.000 1.240 394 W HN 0.323 nan 8.180 nan 0.000 0.468 395 V N 0.617 120.641 119.914 0.184 0.000 2.769 395 V HA 0.435 4.168 4.120 -0.645 0.000 0.312 395 V C 0.116 176.285 176.094 0.125 0.000 1.058 395 V CA -1.059 61.314 62.300 0.122 0.000 0.952 395 V CB 1.605 33.466 31.823 0.063 0.000 1.019 395 V HN 0.305 nan 8.190 nan 0.000 0.445 396 D N 2.596 123.051 120.400 0.092 0.000 2.525 396 D HA 0.341 4.594 4.640 -0.645 0.000 0.235 396 D C 0.613 176.957 176.300 0.073 0.000 1.137 396 D CA 1.260 55.307 54.000 0.079 0.000 0.868 396 D CB 1.144 41.979 40.800 0.059 0.000 1.180 396 D HN 1.043 nan 8.370 nan 0.000 0.465 397 G N 1.483 110.331 108.800 0.081 0.000 2.557 397 G HA2 0.437 4.010 3.960 -0.645 0.000 0.292 397 G HA3 0.437 4.010 3.960 -0.645 0.000 0.292 397 G C -2.330 172.609 174.900 0.065 0.000 1.237 397 G CA -0.987 44.156 45.100 0.072 0.000 0.978 397 G HN 0.273 nan 8.290 nan 0.000 0.498 398 P HA 0.112 nan 4.420 nan 0.000 0.265 398 P C 0.757 178.169 177.300 0.188 0.000 1.187 398 P CA 0.262 63.392 63.100 0.050 0.000 0.766 398 P CB 0.759 32.429 31.700 -0.050 0.000 0.820 399 T N -1.432 113.219 114.554 0.162 0.000 3.044 399 T HA 0.291 4.254 4.350 -0.645 0.000 0.260 399 T C 0.383 175.276 174.700 0.321 0.000 1.019 399 T CA -0.100 62.139 62.100 0.231 0.000 0.921 399 T CB -0.011 68.923 68.868 0.109 0.000 1.053 399 T HN 0.222 nan 8.240 nan 0.000 0.533 400 V N 0.595 120.584 119.914 0.125 0.000 3.102 400 V HA 0.770 4.502 4.120 -0.645 0.000 0.312 400 V C -1.104 174.634 176.094 -0.594 0.000 1.135 400 V CA -0.850 61.418 62.300 -0.054 0.000 1.022 400 V CB 2.331 34.122 31.823 -0.053 0.000 1.056 400 V HN 0.355 nan 8.190 nan 0.000 0.436 401 S N 2.332 117.658 115.700 -0.624 0.000 2.451 401 S HA 0.522 4.605 4.470 -0.645 0.000 0.301 401 S C 0.468 174.868 174.600 -0.332 0.000 1.116 401 S CA -0.599 57.176 58.200 -0.709 0.000 1.093 401 S CB 1.184 63.998 63.200 -0.644 0.000 1.017 401 S HN 0.611 nan 8.310 nan 0.000 0.482 402 L N 2.593 123.647 121.223 -0.281 0.000 2.509 402 L HA 0.345 4.298 4.340 -0.645 0.000 0.222 402 L C 0.240 177.059 176.870 -0.085 0.000 1.123 402 L CA 0.369 55.117 54.840 -0.154 0.000 0.856 402 L CB 0.140 42.115 42.059 -0.139 0.000 0.985 402 L HN 0.545 nan 8.230 nan 0.000 0.456 403 D N -0.656 119.694 120.400 -0.084 0.000 2.336 403 D HA 0.079 4.331 4.640 -0.645 0.000 0.248 403 D C 0.845 177.149 176.300 0.007 0.000 1.326 403 D CA -0.079 53.922 54.000 0.001 0.000 0.973 403 D CB 1.215 42.072 40.800 0.095 0.000 1.255 403 D HN -0.029 nan 8.370 nan 0.000 0.558 404 T N -0.388 114.174 114.554 0.013 0.000 3.148 404 T HA 0.072 4.034 4.350 -0.645 0.000 0.253 404 T C 1.126 175.932 174.700 0.178 0.000 1.134 404 T CA 0.262 62.378 62.100 0.026 0.000 1.051 404 T CB 0.234 69.085 68.868 -0.028 0.000 0.959 404 T HN 0.342 nan 8.240 nan 0.000 0.525 405 E N -0.009 120.317 120.200 0.210 0.000 2.447 405 E HA 0.112 4.074 4.350 -0.645 0.000 0.195 405 E C 1.198 177.957 176.600 0.265 0.000 1.028 405 E CA 0.120 56.687 56.400 0.279 0.000 0.876 405 E CB 0.399 30.176 29.700 0.128 0.000 0.885 405 E HN 0.426 nan 8.360 nan 0.000 0.500 406 V N 0.261 120.337 119.914 0.269 0.000 3.359 406 V HA 0.174 3.907 4.120 -0.645 0.000 0.245 406 V C -0.163 176.172 176.094 0.403 0.000 1.247 406 V CA 0.089 62.488 62.300 0.166 0.000 1.145 406 V CB 1.099 32.869 31.823 -0.089 0.000 0.906 406 V HN 0.096 nan 8.190 nan 0.000 0.464 407 L N -0.118 121.311 121.223 0.344 0.000 2.470 407 L HA 0.786 4.739 4.340 -0.645 0.000 0.268 407 L C -0.861 176.068 176.870 0.098 0.000 0.964 407 L CA 0.358 55.365 54.840 0.278 0.000 0.839 407 L CB 2.085 44.196 42.059 0.087 0.000 1.276 407 L HN 0.046 nan 8.230 nan 0.000 0.403 408 T N 1.768 116.344 114.554 0.036 0.000 2.883 408 T HA 0.729 4.692 4.350 -0.645 0.000 0.296 408 T C -0.529 174.229 174.700 0.096 0.000 1.117 408 T CA 0.088 62.133 62.100 -0.092 0.000 1.006 408 T CB 1.270 69.788 68.868 -0.583 0.000 1.191 408 T HN 0.888 nan 8.240 nan 0.000 0.508 409 S N 0.939 116.699 115.700 0.100 0.000 2.624 409 S HA 0.261 4.343 4.470 -0.645 0.000 0.263 409 S C 1.828 176.391 174.600 -0.062 0.000 1.287 409 S CA -0.098 58.126 58.200 0.040 0.000 0.990 409 S CB 0.821 64.069 63.200 0.080 0.000 0.950 409 S HN 1.112 nan 8.310 nan 0.000 0.561 410 V N -1.238 118.628 119.914 -0.081 0.000 2.809 410 V HA 0.077 3.810 4.120 -0.645 0.000 0.256 410 V C 2.197 178.263 176.094 -0.047 0.000 1.080 410 V CA 1.576 63.837 62.300 -0.066 0.000 1.102 410 V CB -1.608 30.178 31.823 -0.063 0.000 0.705 410 V HN 0.981 nan 8.190 nan 0.000 0.475 411 A N 1.407 124.203 122.820 -0.040 0.000 1.968 411 A HA 0.028 3.960 4.320 -0.645 0.000 0.217 411 A C 1.784 179.347 177.584 -0.035 0.000 1.169 411 A CA 1.717 53.738 52.037 -0.028 0.000 0.638 411 A CB -0.690 18.299 19.000 -0.018 0.000 0.812 411 A HN 0.976 nan 8.150 nan 0.000 0.446 412 T N -1.592 112.928 114.554 -0.056 0.000 3.410 412 T HA 0.500 4.463 4.350 -0.645 0.000 0.328 412 T C -2.870 171.741 174.700 -0.148 0.000 1.567 412 T CA -1.770 60.285 62.100 -0.076 0.000 1.626 412 T CB 1.324 70.152 68.868 -0.067 0.000 0.939 412 T HN 0.157 nan 8.240 nan 0.000 0.656 413 P HA 0.356 nan 4.420 nan 0.000 0.276 413 P C 0.273 177.476 177.300 -0.162 0.000 1.261 413 P CA -0.752 62.242 63.100 -0.178 0.000 0.800 413 P CB 0.866 32.529 31.700 -0.062 0.000 1.066 414 F N -0.843 119.121 119.950 0.024 0.000 2.146 414 F HA -0.009 4.130 4.527 -0.646 0.000 0.298 414 F C 1.524 177.327 175.800 0.005 0.000 1.096 414 F CA 1.593 59.602 58.000 0.015 0.000 1.275 414 F CB -0.333 38.676 39.000 0.015 0.000 1.008 414 F HN 0.278 nan 8.300 nan 0.000 0.480 415 Q N -0.559 119.348 119.800 0.180 0.000 2.462 415 Q HA 0.201 4.154 4.340 -0.645 0.000 0.285 415 Q C 0.055 176.087 176.000 0.053 0.000 1.035 415 Q CA -0.626 55.232 55.803 0.092 0.000 0.799 415 Q CB 1.430 30.214 28.738 0.076 0.000 1.452 415 Q HN 0.038 nan 8.270 nan 0.000 0.404 416 N N 0.564 119.282 118.700 0.030 0.000 2.449 416 N HA -0.059 4.294 4.740 -0.645 0.000 0.191 416 N C -0.708 174.806 175.510 0.007 0.000 1.161 416 N CA 0.368 53.427 53.050 0.015 0.000 0.863 416 N CB -0.139 38.356 38.487 0.013 0.000 0.980 416 N HN 0.621 nan 8.380 nan 0.000 0.458 417 N N -3.386 115.321 118.700 0.011 0.000 2.610 417 N HA 0.445 4.798 4.740 -0.645 0.000 0.264 417 N C 0.496 176.010 175.510 0.007 0.000 1.348 417 N CA -0.711 52.340 53.050 0.001 0.000 0.819 417 N CB 0.824 39.310 38.487 -0.002 0.000 1.521 417 N HN -0.166 nan 8.380 nan 0.000 0.497 418 G N -1.552 107.247 108.800 -0.001 0.000 2.813 418 G HA2 0.335 3.907 3.960 -0.645 0.000 0.209 418 G HA3 0.335 3.907 3.960 -0.645 0.000 0.209 418 G C 0.984 175.881 174.900 -0.006 0.000 1.150 418 G CA 0.096 45.199 45.100 0.005 0.000 0.785 418 G HN 1.524 nan 8.290 nan 0.000 0.535 419 G N -0.635 108.157 108.800 -0.014 0.000 2.155 419 G HA2 -0.270 3.303 3.960 -0.645 0.000 0.257 419 G HA3 -0.270 3.303 3.960 -0.645 0.000 0.257 419 G C 0.274 175.141 174.900 -0.056 0.000 0.983 419 G CA 0.309 45.390 45.100 -0.033 0.000 0.676 419 G HN 0.544 nan 8.290 nan 0.000 0.528 420 L N 0.661 121.854 121.223 -0.048 0.000 2.262 420 L HA 0.493 4.446 4.340 -0.645 0.000 0.288 420 L C -0.390 176.432 176.870 -0.079 0.000 1.035 420 L CA -0.751 54.038 54.840 -0.085 0.000 0.820 420 L CB 0.752 42.779 42.059 -0.053 0.000 1.204 420 L HN -0.083 nan 8.230 nan 0.000 0.424 421 K N 4.479 124.807 120.400 -0.120 0.000 2.203 421 K HA 0.461 4.394 4.320 -0.645 0.000 0.251 421 K C -0.784 175.725 176.600 -0.151 0.000 0.944 421 K CA -0.847 55.381 56.287 -0.097 0.000 0.829 421 K CB 2.500 34.955 32.500 -0.074 0.000 1.125 421 K HN 0.375 nan 8.250 nan 0.000 0.430 422 L N 2.755 123.925 121.223 -0.089 0.000 2.292 422 L HA 0.421 4.374 4.340 -0.645 0.000 0.284 422 L C -1.081 175.758 176.870 -0.052 0.000 1.065 422 L CA -0.064 54.726 54.840 -0.083 0.000 0.806 422 L CB 0.400 42.490 42.059 0.053 0.000 1.175 422 L HN 0.480 nan 8.230 nan 0.000 0.431 423 L N 5.547 126.728 121.223 -0.070 0.000 2.329 423 L HA 0.614 4.567 4.340 -0.645 0.000 0.279 423 L C -0.092 176.797 176.870 0.031 0.000 1.014 423 L CA -0.625 54.197 54.840 -0.029 0.000 0.814 423 L CB 1.468 43.490 42.059 -0.062 0.000 1.257 423 L HN 0.627 nan 8.230 nan 0.000 0.424 424 K N 1.426 121.847 120.400 0.035 0.000 2.422 424 K HA 0.850 4.783 4.320 -0.645 0.000 0.251 424 K C -0.525 176.096 176.600 0.036 0.000 0.933 424 K CA -0.600 55.718 56.287 0.053 0.000 0.798 424 K CB 2.819 35.352 32.500 0.054 0.000 1.238 424 K HN 0.823 nan 8.250 nan 0.000 0.428 425 G N 0.823 109.646 108.800 0.039 0.000 2.333 425 G HA2 -0.083 3.490 3.960 -0.645 0.000 0.288 425 G HA3 -0.083 3.490 3.960 -0.645 0.000 0.288 425 G C -0.083 174.833 174.900 0.028 0.000 1.286 425 G CA -0.421 44.696 45.100 0.028 0.000 0.865 425 G HN 0.569 nan 8.290 nan 0.000 0.506 426 N N -0.152 118.561 118.700 0.022 0.000 2.289 426 N HA -0.061 4.292 4.740 -0.645 0.000 0.184 426 N C 2.040 177.563 175.510 0.022 0.000 1.016 426 N CA 1.590 54.652 53.050 0.020 0.000 0.872 426 N CB -0.312 38.184 38.487 0.015 0.000 0.973 426 N HN 0.435 nan 8.380 nan 0.000 0.433 427 L N -0.953 120.284 121.223 0.024 0.000 2.465 427 L HA 0.171 4.123 4.340 -0.645 0.000 0.224 427 L C 1.515 178.408 176.870 0.039 0.000 1.145 427 L CA 0.539 55.395 54.840 0.027 0.000 0.834 427 L CB -0.615 41.458 42.059 0.023 0.000 0.944 427 L HN 0.572 nan 8.230 nan 0.000 0.451 428 G N -0.141 108.687 108.800 0.046 0.000 2.358 428 G HA2 -0.125 3.447 3.960 -0.645 0.000 0.198 428 G HA3 -0.125 3.447 3.960 -0.645 0.000 0.198 428 G C -0.654 174.303 174.900 0.096 0.000 1.220 428 G CA -0.756 44.383 45.100 0.065 0.000 1.187 428 G HN 0.126 nan 8.290 nan 0.000 0.544 429 R N -0.041 120.552 120.500 0.156 0.000 2.750 429 R HA 0.822 4.775 4.340 -0.645 0.000 0.281 429 R C -0.049 176.460 176.300 0.348 0.000 0.972 429 R CA 0.022 56.280 56.100 0.263 0.000 0.912 429 R CB 2.078 32.592 30.300 0.356 0.000 1.187 429 R HN 1.550 nan 8.270 nan 0.000 0.464 430 A N 1.101 124.013 122.820 0.154 0.000 2.588 430 A HA 0.729 4.661 4.320 -0.645 0.000 0.290 430 A C -1.245 175.987 177.584 -0.587 0.000 1.136 430 A CA -0.716 51.220 52.037 -0.169 0.000 0.681 430 A CB 1.414 20.357 19.000 -0.096 0.000 1.282 430 A HN 0.517 nan 8.150 nan 0.000 0.421 431 V N -1.352 118.085 119.914 -0.794 0.000 3.046 431 V HA 0.937 4.670 4.120 -0.645 0.000 0.316 431 V C -0.462 175.342 176.094 -0.484 0.000 1.104 431 V CA -0.758 61.090 62.300 -0.753 0.000 1.006 431 V CB 1.684 32.852 31.823 -1.093 0.000 1.058 431 V HN 1.309 nan 8.190 nan 0.000 0.440 432 I N 1.231 121.581 120.570 -0.366 0.000 2.692 432 I HA 0.548 4.331 4.170 -0.645 0.000 0.293 432 I C -1.098 174.891 176.117 -0.213 0.000 1.200 432 I CA -0.708 60.438 61.300 -0.256 0.000 1.036 432 I CB 2.132 40.026 38.000 -0.176 0.000 1.258 432 I HN 0.638 nan 8.210 nan 0.000 0.421 433 K N 6.578 126.866 120.400 -0.187 0.000 2.262 433 K HA 0.283 4.216 4.320 -0.645 0.000 0.282 433 K C 0.436 176.974 176.600 -0.103 0.000 1.066 433 K CA -0.175 56.027 56.287 -0.141 0.000 0.901 433 K CB 1.561 33.976 32.500 -0.141 0.000 1.089 433 K HN 0.565 nan 8.250 nan 0.000 0.476 434 V N 0.132 119.998 119.914 -0.080 0.000 3.621 434 V HA 0.041 3.774 4.120 -0.645 0.000 0.285 434 V C 1.528 177.596 176.094 -0.044 0.000 1.346 434 V CA 0.193 62.460 62.300 -0.056 0.000 1.104 434 V CB 0.331 32.127 31.823 -0.045 0.000 0.913 434 V HN 0.435 nan 8.190 nan 0.000 0.432 435 S N 2.142 117.812 115.700 -0.051 0.000 2.380 435 S HA -0.142 3.941 4.470 -0.645 0.000 0.229 435 S C 1.895 176.469 174.600 -0.044 0.000 1.043 435 S CA 2.214 60.389 58.200 -0.042 0.000 1.038 435 S CB -0.338 62.832 63.200 -0.050 0.000 0.872 435 S HN 0.981 nan 8.310 nan 0.000 0.456 436 A N 0.277 123.064 122.820 -0.054 0.000 2.348 436 A HA 0.457 4.390 4.320 -0.645 0.000 0.224 436 A C 0.334 177.901 177.584 -0.028 0.000 1.227 436 A CA -0.232 51.773 52.037 -0.053 0.000 0.885 436 A CB 0.374 19.328 19.000 -0.077 0.000 0.933 436 A HN 0.223 nan 8.150 nan 0.000 0.506 437 V N 1.787 121.691 119.914 -0.016 0.000 2.350 437 V HA 0.160 3.893 4.120 -0.645 0.000 0.276 437 V C 0.003 176.112 176.094 0.026 0.000 1.028 437 V CA -0.635 61.678 62.300 0.021 0.000 0.860 437 V CB 1.000 32.829 31.823 0.010 0.000 0.990 437 V HN 0.540 nan 8.190 nan 0.000 0.453 438 Q N 5.781 125.616 119.800 0.058 0.000 2.330 438 Q HA 0.090 4.043 4.340 -0.645 0.000 0.279 438 Q C -1.423 174.535 176.000 -0.070 0.000 1.024 438 Q CA -1.322 54.469 55.803 -0.020 0.000 0.900 438 Q CB 0.777 29.481 28.738 -0.057 0.000 1.221 438 Q HN 0.443 nan 8.270 nan 0.000 0.396 439 P HA -0.314 nan 4.420 nan 0.000 0.218 439 P C 1.139 178.380 177.300 -0.098 0.000 1.154 439 P CA 1.511 64.570 63.100 -0.067 0.000 0.872 439 P CB 0.063 31.727 31.700 -0.059 0.000 0.790 440 Q N -0.883 118.801 119.800 -0.193 0.000 2.500 440 Q HA -0.177 3.776 4.340 -0.645 0.000 0.213 440 Q C 0.747 176.621 176.000 -0.211 0.000 0.974 440 Q CA 1.584 57.252 55.803 -0.224 0.000 0.918 440 Q CB -1.190 27.380 28.738 -0.280 0.000 0.980 440 Q HN 0.506 nan 8.270 nan 0.000 0.505 441 H N -0.451 118.610 119.070 -0.014 0.000 2.652 441 H HA 0.314 4.482 4.556 -0.646 0.000 0.274 441 H C 1.193 176.510 175.328 -0.018 0.000 1.021 441 H CA -0.387 55.653 56.048 -0.013 0.000 1.187 441 H CB 0.620 30.372 29.762 -0.016 0.000 1.505 441 H HN 0.145 nan 8.280 nan 0.000 0.530 442 R N 0.591 121.125 120.500 0.057 0.000 2.299 442 R HA 0.092 4.045 4.340 -0.645 0.000 0.197 442 R C -0.375 175.933 176.300 0.013 0.000 0.971 442 R CA 0.265 56.379 56.100 0.022 0.000 1.030 442 R CB 0.750 31.048 30.300 -0.003 0.000 0.932 442 R HN 0.001 nan 8.270 nan 0.000 0.477 443 V N 1.381 121.309 119.914 0.024 0.000 2.447 443 V HA 0.272 4.004 4.120 -0.645 0.000 0.292 443 V C -0.748 175.363 176.094 0.028 0.000 1.021 443 V CA -0.727 61.582 62.300 0.016 0.000 0.850 443 V CB 2.149 33.977 31.823 0.008 0.000 1.005 443 V HN -0.242 nan 8.190 nan 0.000 0.426 444 V N 4.202 124.129 119.914 0.022 0.000 2.443 444 V HA 0.474 4.207 4.120 -0.645 0.000 0.293 444 V C -0.279 175.824 176.094 0.016 0.000 1.021 444 V CA -0.536 61.780 62.300 0.027 0.000 0.848 444 V CB 1.938 33.777 31.823 0.026 0.000 0.998 444 V HN 0.927 nan 8.190 nan 0.000 0.424 445 E N 3.638 123.849 120.200 0.018 0.000 2.114 445 E HA 0.762 4.725 4.350 -0.645 0.000 0.266 445 E C -0.596 176.012 176.600 0.014 0.000 0.896 445 E CA -0.266 56.141 56.400 0.013 0.000 0.750 445 E CB 1.461 31.168 29.700 0.011 0.000 1.121 445 E HN 0.905 nan 8.360 nan 0.000 0.413 446 A N 4.692 127.517 122.820 0.008 0.000 2.606 446 A HA 0.636 4.569 4.320 -0.645 0.000 0.293 446 A C -2.866 174.716 177.584 -0.004 0.000 1.082 446 A CA -1.545 50.495 52.037 0.004 0.000 0.685 446 A CB 1.448 20.452 19.000 0.006 0.000 1.284 446 A HN 0.451 nan 8.150 nan 0.000 0.408 447 P HA 0.365 nan 4.420 nan 0.000 0.269 447 P C -0.255 177.035 177.300 -0.016 0.000 1.209 447 P CA 0.289 63.380 63.100 -0.014 0.000 0.776 447 P CB 0.690 32.378 31.700 -0.021 0.000 0.876 448 A N 2.693 125.506 122.820 -0.013 0.000 2.354 448 A HA 0.488 4.421 4.320 -0.645 0.000 0.269 448 A C -0.500 177.075 177.584 -0.015 0.000 1.109 448 A CA -0.270 51.760 52.037 -0.012 0.000 0.800 448 A CB 0.216 19.212 19.000 -0.007 0.000 1.045 448 A HN 0.362 nan 8.150 nan 0.000 0.489 449 V N 3.167 123.072 119.914 -0.014 0.000 2.407 449 V HA 0.385 4.118 4.120 -0.645 0.000 0.291 449 V C -0.420 175.670 176.094 -0.007 0.000 1.018 449 V CA -0.534 61.758 62.300 -0.013 0.000 0.842 449 V CB 1.332 33.145 31.823 -0.017 0.000 0.996 449 V HN 0.623 nan 8.190 nan 0.000 0.426 450 V N 6.653 126.564 119.914 -0.005 0.000 2.398 450 V HA 0.604 4.337 4.120 -0.645 0.000 0.286 450 V C -0.067 176.028 176.094 0.001 0.000 1.026 450 V CA -0.411 61.888 62.300 -0.001 0.000 0.868 450 V CB 1.460 33.283 31.823 0.000 0.000 0.982 450 V HN 0.831 nan 8.190 nan 0.000 0.443 451 I N 1.073 121.644 120.570 0.002 0.000 2.892 451 I HA 0.724 4.507 4.170 -0.645 0.000 0.306 451 I C -0.094 176.026 176.117 0.005 0.000 1.078 451 I CA -0.798 60.504 61.300 0.004 0.000 1.032 451 I CB 2.557 40.560 38.000 0.004 0.000 1.229 451 I HN 0.568 nan 8.210 nan 0.000 0.435 452 D N 0.382 120.787 120.400 0.007 0.000 2.440 452 D HA 0.249 4.502 4.640 -0.645 0.000 0.216 452 D C -0.490 175.816 176.300 0.009 0.000 1.150 452 D CA 0.198 54.203 54.000 0.009 0.000 0.832 452 D CB 0.306 41.114 40.800 0.013 0.000 0.992 452 D HN 0.604 nan 8.370 nan 0.000 0.502 453 D N 0.727 121.130 120.400 0.005 0.000 2.804 453 D HA -0.025 4.227 4.640 -0.645 0.000 0.209 453 D C 0.948 177.248 176.300 -0.000 0.000 1.314 453 D CA -0.286 53.715 54.000 0.002 0.000 0.894 453 D CB 1.547 42.348 40.800 0.002 0.000 1.615 453 D HN 0.035 nan 8.370 nan 0.000 0.571 454 Q N 2.539 122.338 119.800 -0.002 0.000 2.297 454 Q HA -0.128 3.825 4.340 -0.645 0.000 0.208 454 Q C 0.385 176.382 176.000 -0.005 0.000 0.981 454 Q CA 1.167 56.967 55.803 -0.005 0.000 0.876 454 Q CB -0.043 28.692 28.738 -0.005 0.000 0.921 454 Q HN 0.242 nan 8.270 nan 0.000 0.446 455 N N 0.969 119.665 118.700 -0.005 0.000 2.512 455 N HA -0.041 4.312 4.740 -0.645 0.000 0.183 455 N C 0.812 176.322 175.510 0.000 0.000 1.073 455 N CA 0.898 53.944 53.050 -0.006 0.000 0.911 455 N CB 0.115 38.594 38.487 -0.013 0.000 0.964 455 N HN 0.428 nan 8.380 nan 0.000 0.447 456 K N 0.172 120.573 120.400 0.003 0.000 2.418 456 K HA 0.062 3.994 4.320 -0.645 0.000 0.195 456 K C 1.637 178.249 176.600 0.019 0.000 1.035 456 K CA -0.049 56.244 56.287 0.009 0.000 1.003 456 K CB 0.169 32.673 32.500 0.008 0.000 0.793 456 K HN -0.016 nan 8.250 nan 0.000 0.494 457 L N 1.742 122.975 121.223 0.017 0.000 2.046 457 L HA -0.197 3.756 4.340 -0.645 0.000 0.208 457 L C 1.814 178.725 176.870 0.067 0.000 1.077 457 L CA 1.930 56.789 54.840 0.031 0.000 0.747 457 L CB -0.418 41.645 42.059 0.007 0.000 0.896 457 L HN 0.131 nan 8.230 nan 0.000 0.432 458 D N -0.643 119.787 120.400 0.050 0.000 2.133 458 D HA -0.266 3.987 4.640 -0.645 0.000 0.192 458 D C 2.106 178.483 176.300 0.128 0.000 1.001 458 D CA 1.733 55.784 54.000 0.086 0.000 0.844 458 D CB -0.088 40.739 40.800 0.045 0.000 0.944 458 D HN 0.441 nan 8.370 nan 0.000 0.447 459 A N -0.496 122.368 122.820 0.073 0.000 1.933 459 A HA -0.090 3.843 4.320 -0.645 0.000 0.218 459 A C 2.156 179.769 177.584 0.049 0.000 1.175 459 A CA 1.103 53.172 52.037 0.053 0.000 0.628 459 A CB -0.746 18.270 19.000 0.028 0.000 0.814 459 A HN 0.323 nan 8.150 nan 0.000 0.444 460 L N -1.770 119.487 121.223 0.057 0.000 2.012 460 L HA -0.124 3.829 4.340 -0.645 0.000 0.210 460 L C 2.298 179.200 176.870 0.054 0.000 1.073 460 L CA 2.032 56.898 54.840 0.042 0.000 0.748 460 L CB -1.088 40.997 42.059 0.043 0.000 0.891 460 L HN 0.539 nan 8.230 nan 0.000 0.431 461 F N 0.273 120.209 119.950 -0.023 0.000 2.113 461 F HA -0.209 3.931 4.527 -0.645 0.000 0.297 461 F C 2.424 178.216 175.800 -0.013 0.000 1.103 461 F CA 1.613 59.602 58.000 -0.020 0.000 1.248 461 F CB -0.185 38.807 39.000 -0.013 0.000 0.999 461 F HN -0.061 nan 8.300 nan 0.000 0.475 462 K N 0.059 120.483 120.400 0.039 0.000 2.097 462 K HA -0.154 3.778 4.320 -0.645 0.000 0.206 462 K C 2.145 178.667 176.600 -0.131 0.000 1.049 462 K CA 1.650 57.908 56.287 -0.050 0.000 0.933 462 K CB -0.392 32.146 32.500 0.064 0.000 0.717 462 K HN 0.414 nan 8.250 nan 0.000 0.442 463 S N -0.805 114.838 115.700 -0.095 0.000 2.522 463 S HA 0.052 4.135 4.470 -0.645 0.000 0.227 463 S C 1.414 175.939 174.600 -0.125 0.000 0.986 463 S CA 0.573 58.721 58.200 -0.087 0.000 0.929 463 S CB 0.227 63.396 63.200 -0.051 0.000 0.769 463 S HN 0.458 nan 8.310 nan 0.000 0.529 464 G N 0.623 109.303 108.800 -0.199 0.000 2.157 464 G HA2 -0.203 3.369 3.960 -0.645 0.000 0.248 464 G HA3 -0.203 3.369 3.960 -0.645 0.000 0.248 464 G C 0.879 175.676 174.900 -0.172 0.000 0.979 464 G CA 0.070 45.045 45.100 -0.207 0.000 0.650 464 G HN 1.157 nan 8.290 nan 0.000 0.529 465 A N -0.405 122.334 122.820 -0.135 0.000 2.121 465 A HA 0.420 4.353 4.320 -0.645 0.000 0.218 465 A C 2.096 179.603 177.584 -0.127 0.000 1.154 465 A CA 1.632 53.604 52.037 -0.107 0.000 0.679 465 A CB -0.191 18.770 19.000 -0.065 0.000 0.795 465 A HN 0.913 nan 8.150 nan 0.000 0.458 466 L N -0.688 120.450 121.223 -0.141 0.000 2.693 466 L HA 0.149 4.101 4.340 -0.645 0.000 0.235 466 L C -0.394 176.305 176.870 -0.284 0.000 1.127 466 L CA -0.273 54.486 54.840 -0.135 0.000 0.914 466 L CB 0.029 42.094 42.059 0.010 0.000 1.193 466 L HN 0.036 nan 8.230 nan 0.000 0.502 467 D N 3.599 123.775 120.400 -0.373 0.000 2.671 467 D HA 0.154 4.407 4.640 -0.645 0.000 0.228 467 D C 0.382 175.911 176.300 -1.286 0.000 1.102 467 D CA 0.340 53.951 54.000 -0.649 0.000 1.044 467 D CB 0.058 40.707 40.800 -0.251 0.000 1.113 467 D HN 0.418 nan 8.370 nan 0.000 0.480 468 R N -1.419 118.124 120.500 -1.594 0.000 2.829 468 R HA 0.207 4.160 4.340 -0.645 0.000 0.283 468 R C -1.756 174.244 176.300 -0.501 0.000 1.013 468 R CA -0.880 54.596 56.100 -1.041 0.000 0.848 468 R CB 0.430 30.468 30.300 -0.436 0.000 1.291 468 R HN -0.288 nan 8.270 nan 0.000 0.496 469 D N 1.283 121.605 120.400 -0.130 0.000 2.450 469 D HA 0.345 4.598 4.640 -0.645 0.000 0.247 469 D C 0.099 176.370 176.300 -0.049 0.000 1.162 469 D CA 0.490 54.489 54.000 -0.002 0.000 0.879 469 D CB 0.559 41.388 40.800 0.049 0.000 1.163 469 D HN 0.751 nan 8.370 nan 0.000 0.472 470 C N -0.529 118.755 119.300 -0.027 0.000 3.303 470 C HA 0.604 4.677 4.460 -0.645 0.000 0.340 470 C C -0.917 174.066 174.990 -0.012 0.000 1.274 470 C CA -1.031 57.969 59.018 -0.030 0.000 1.234 470 C CB 0.647 28.354 27.740 -0.054 0.000 1.532 470 C HN 0.301 nan 8.230 nan 0.000 0.483 471 V N 2.295 122.201 119.914 -0.012 0.000 2.334 471 V HA 0.459 4.192 4.120 -0.645 0.000 0.281 471 V C 0.087 176.174 176.094 -0.012 0.000 1.016 471 V CA -0.295 61.999 62.300 -0.010 0.000 0.832 471 V CB 1.327 33.145 31.823 -0.008 0.000 0.999 471 V HN 0.812 nan 8.190 nan 0.000 0.439 472 V N 6.374 126.282 119.914 -0.011 0.000 2.427 472 V HA 0.198 3.931 4.120 -0.645 0.000 0.268 472 V C 0.204 176.291 176.094 -0.011 0.000 1.046 472 V CA -0.159 62.135 62.300 -0.010 0.000 0.970 472 V CB 1.425 33.244 31.823 -0.007 0.000 1.001 472 V HN 0.617 nan 8.190 nan 0.000 0.476 473 V N 6.653 126.562 119.914 -0.007 0.000 2.350 473 V HA 0.320 4.053 4.120 -0.645 0.000 0.276 473 V C -0.010 176.083 176.094 -0.003 0.000 1.028 473 V CA -0.442 61.855 62.300 -0.005 0.000 0.860 473 V CB 1.641 33.463 31.823 -0.002 0.000 0.990 473 V HN 0.609 nan 8.190 nan 0.000 0.453 474 V N 6.503 126.415 119.914 -0.004 0.000 2.313 474 V HA 0.413 4.145 4.120 -0.645 0.000 0.278 474 V C 0.192 176.287 176.094 0.003 0.000 1.017 474 V CA -0.839 61.460 62.300 -0.002 0.000 0.823 474 V CB 0.841 32.660 31.823 -0.007 0.000 1.010 474 V HN 0.981 nan 8.190 nan 0.000 0.443 475 K N 2.342 122.745 120.400 0.006 0.000 2.185 475 K HA 0.838 4.771 4.320 -0.645 0.000 0.240 475 K C 0.710 177.316 176.600 0.010 0.000 0.983 475 K CA -0.226 56.067 56.287 0.009 0.000 0.873 475 K CB 1.631 34.138 32.500 0.010 0.000 1.118 475 K HN 0.887 nan 8.250 nan 0.000 0.441 476 G N 0.854 109.662 108.800 0.012 0.000 2.198 476 G HA2 -0.195 3.378 3.960 -0.645 0.000 0.257 476 G HA3 -0.195 3.378 3.960 -0.645 0.000 0.257 476 G C 0.067 174.973 174.900 0.009 0.000 1.042 476 G CA 0.149 45.256 45.100 0.012 0.000 0.791 476 G HN 0.541 nan 8.290 nan 0.000 0.502 477 Q N -0.620 119.184 119.800 0.007 0.000 2.171 477 Q HA 0.282 4.235 4.340 -0.645 0.000 0.218 477 Q C 1.488 177.486 176.000 -0.004 0.000 0.822 477 Q CA 0.435 56.239 55.803 0.002 0.000 0.987 477 Q CB 0.792 29.531 28.738 0.002 0.000 1.144 477 Q HN 0.688 nan 8.270 nan 0.000 0.494 478 G N 1.902 110.702 108.800 -0.000 0.000 2.651 478 G HA2 0.201 3.774 3.960 -0.645 0.000 0.260 478 G HA3 0.201 3.774 3.960 -0.645 0.000 0.260 478 G C -1.746 173.144 174.900 -0.016 0.000 1.216 478 G CA -0.847 44.248 45.100 -0.008 0.000 0.913 478 G HN -0.074 nan 8.290 nan 0.000 0.535 479 P HA -0.118 nan 4.420 nan 0.000 0.215 479 P C 1.722 179.021 177.300 -0.002 0.000 1.163 479 P CA 1.701 64.790 63.100 -0.020 0.000 0.894 479 P CB 0.154 31.840 31.700 -0.024 0.000 0.791 480 K N -0.968 119.434 120.400 0.003 0.000 2.155 480 K HA 0.015 3.948 4.320 -0.645 0.000 0.203 480 K C 2.117 178.726 176.600 0.015 0.000 1.052 480 K CA 1.228 57.523 56.287 0.013 0.000 0.948 480 K CB -0.467 32.040 32.500 0.012 0.000 0.728 480 K HN 0.051 nan 8.250 nan 0.000 0.448 481 A N 2.573 125.400 122.820 0.011 0.000 1.854 481 A HA -0.139 3.793 4.320 -0.645 0.000 0.214 481 A C 1.351 178.943 177.584 0.013 0.000 1.192 481 A CA 1.836 53.881 52.037 0.013 0.000 0.611 481 A CB -0.152 18.855 19.000 0.011 0.000 0.832 481 A HN 0.503 nan 8.150 nan 0.000 0.442 482 N N -2.453 116.250 118.700 0.004 0.000 2.361 482 N HA 0.346 4.698 4.740 -0.645 0.000 0.253 482 N C 0.350 175.849 175.510 -0.019 0.000 1.413 482 N CA 0.804 53.852 53.050 -0.003 0.000 0.821 482 N CB -0.582 37.904 38.487 -0.002 0.000 1.380 482 N HN 1.211 nan 8.380 nan 0.000 0.493 486 E N 1.237 121.470 120.200 0.055 0.000 2.406 486 E HA 0.160 4.122 4.350 -0.645 0.000 0.258 486 E C -0.211 176.448 176.600 0.099 0.000 1.043 486 E CA 0.029 56.465 56.400 0.060 0.000 0.929 486 E CB 0.384 30.185 29.700 0.167 0.000 0.969 486 E HN 0.240 nan 8.360 nan 0.000 0.462 487 L N 4.722 125.929 121.223 -0.027 0.000 2.268 487 L HA 0.165 4.118 4.340 -0.645 0.000 0.289 487 L C 1.146 177.962 176.870 -0.090 0.000 1.064 487 L CA -0.334 54.500 54.840 -0.010 0.000 0.824 487 L CB 0.257 42.299 42.059 -0.028 0.000 1.202 487 L HN 0.606 nan 8.230 nan 0.000 0.433 488 H N 1.874 120.926 119.070 -0.030 0.000 2.575 488 H HA 0.097 4.266 4.556 -0.645 0.000 0.267 488 H C 0.558 175.858 175.328 -0.045 0.000 0.966 488 H CA 0.319 56.346 56.048 -0.035 0.000 1.165 488 H CB 0.841 30.587 29.762 -0.026 0.000 1.433 488 H HN 0.543 nan 8.280 nan 0.000 0.544 489 K N 0.745 121.173 120.400 0.046 0.000 2.493 489 K HA 0.090 4.022 4.320 -0.645 0.000 0.207 489 K C 0.436 177.008 176.600 -0.047 0.000 1.033 489 K CA -0.097 56.187 56.287 -0.006 0.000 1.161 489 K CB 0.873 33.370 32.500 -0.005 0.000 0.873 489 K HN -0.022 nan 8.250 nan 0.000 0.491 490 L N -0.036 121.153 121.223 -0.057 0.000 2.453 490 L HA -0.015 3.938 4.340 -0.645 0.000 0.190 490 L C 2.462 179.278 176.870 -0.090 0.000 1.093 490 L CA 1.633 56.431 54.840 -0.071 0.000 0.834 490 L CB -0.847 41.175 42.059 -0.062 0.000 1.090 490 L HN 0.202 nan 8.230 nan 0.000 0.489 491 T N -2.497 112.001 114.554 -0.093 0.000 2.821 491 T HA -0.056 3.907 4.350 -0.645 0.000 0.267 491 T C -0.394 174.243 174.700 -0.106 0.000 1.046 491 T CA 0.927 62.969 62.100 -0.097 0.000 1.139 491 T CB -1.597 67.211 68.868 -0.100 0.000 0.871 491 T HN 0.100 nan 8.240 nan 0.000 0.454 492 P HA -0.007 nan 4.420 nan 0.000 0.214 492 P C 1.752 178.942 177.300 -0.184 0.000 1.163 492 P CA 0.946 63.971 63.100 -0.124 0.000 0.889 492 P CB -0.288 31.345 31.700 -0.112 0.000 0.790 493 L N -2.018 119.042 121.223 -0.272 0.000 2.083 493 L HA -0.174 3.779 4.340 -0.645 0.000 0.209 493 L C 2.351 179.070 176.870 -0.253 0.000 1.083 493 L CA 1.094 55.641 54.840 -0.489 0.000 0.752 493 L CB -0.928 40.721 42.059 -0.684 0.000 0.899 493 L HN -0.038 nan 8.230 nan 0.000 0.433 494 L N -0.217 120.928 121.223 -0.130 0.000 2.141 494 L HA -0.074 3.878 4.340 -0.645 0.000 0.209 494 L C 2.582 179.432 176.870 -0.034 0.000 1.094 494 L CA 1.675 56.490 54.840 -0.042 0.000 0.763 494 L CB -1.095 40.937 42.059 -0.046 0.000 0.908 494 L HN 0.181 nan 8.230 nan 0.000 0.437 495 G N -1.103 107.656 108.800 -0.068 0.000 2.418 495 G HA2 -0.298 3.274 3.960 -0.645 0.000 0.217 495 G HA3 -0.298 3.274 3.960 -0.645 0.000 0.217 495 G C 1.746 176.626 174.900 -0.033 0.000 1.158 495 G CA 1.059 46.120 45.100 -0.065 0.000 0.771 495 G HN 0.509 nan 8.290 nan 0.000 0.545 496 S N -0.160 115.533 115.700 -0.011 0.000 2.447 496 S HA 0.073 4.155 4.470 -0.645 0.000 0.233 496 S C 2.170 176.846 174.600 0.126 0.000 1.006 496 S CA 0.836 59.067 58.200 0.051 0.000 0.957 496 S CB -0.105 63.139 63.200 0.073 0.000 0.773 496 S HN 0.090 nan 8.310 nan 0.000 0.507 497 L N 1.503 122.824 121.223 0.165 0.000 2.131 497 L HA 0.193 4.146 4.340 -0.645 0.000 0.206 497 L C 2.863 179.842 176.870 0.180 0.000 1.087 497 L CA 1.584 56.584 54.840 0.267 0.000 0.767 497 L CB -1.046 41.176 42.059 0.271 0.000 0.917 497 L HN 0.429 nan 8.230 nan 0.000 0.441 498 Q N -0.668 119.158 119.800 0.043 0.000 2.079 498 Q HA -0.212 3.740 4.340 -0.645 0.000 0.200 498 Q C 1.439 177.378 176.000 -0.102 0.000 0.974 498 Q CA 1.643 57.398 55.803 -0.079 0.000 0.840 498 Q CB 0.094 28.702 28.738 -0.216 0.000 0.898 498 Q HN 0.417 nan 8.270 nan 0.000 0.430 499 D N 0.529 120.890 120.400 -0.065 0.000 2.265 499 D HA -0.139 4.114 4.640 -0.645 0.000 0.208 499 D C 1.025 177.280 176.300 -0.076 0.000 0.977 499 D CA 1.133 55.101 54.000 -0.052 0.000 0.871 499 D CB 0.042 40.827 40.800 -0.025 0.000 0.925 499 D HN 0.291 nan 8.370 nan 0.000 0.485 500 K N -0.814 119.519 120.400 -0.111 0.000 2.444 500 K HA 0.219 4.152 4.320 -0.645 0.000 0.193 500 K C 1.106 177.429 176.600 -0.462 0.000 1.024 500 K CA 0.495 56.632 56.287 -0.251 0.000 1.077 500 K CB 0.942 33.294 32.500 -0.247 0.000 0.833 500 K HN 0.137 nan 8.250 nan 0.000 0.517 501 G N 1.235 109.845 108.800 -0.317 0.000 2.179 501 G HA2 -0.218 3.355 3.960 -0.645 0.000 0.220 501 G HA3 -0.218 3.355 3.960 -0.645 0.000 0.220 501 G C -0.122 174.654 174.900 -0.206 0.000 0.990 501 G CA -0.583 44.367 45.100 -0.250 0.000 0.646 501 G HN 0.119 nan 8.290 nan 0.000 0.517 502 F N 1.710 121.660 119.950 0.000 0.000 2.443 502 F HA 0.442 4.581 4.527 -0.646 0.000 0.353 502 F C 1.285 177.080 175.800 -0.008 0.000 1.101 502 F CA -0.499 57.501 58.000 -0.000 0.000 1.226 502 F CB 0.754 39.754 39.000 -0.001 0.000 1.140 502 F HN -0.116 nan 8.300 nan 0.000 0.557 503 K N 3.491 124.018 120.400 0.211 0.000 2.228 503 K HA 0.360 4.293 4.320 -0.645 0.000 0.284 503 K C -0.635 176.017 176.600 0.087 0.000 1.088 503 K CA -0.321 56.039 56.287 0.121 0.000 0.941 503 K CB 0.267 32.829 32.500 0.103 0.000 1.158 503 K HN 0.509 nan 8.250 nan 0.000 0.438 504 V N -0.621 119.325 119.914 0.053 0.000 2.667 504 V HA 0.938 4.671 4.120 -0.645 0.000 0.308 504 V C -0.435 175.659 176.094 0.000 0.000 1.048 504 V CA -0.856 61.460 62.300 0.028 0.000 0.928 504 V CB 1.670 33.515 31.823 0.037 0.000 1.004 504 V HN 0.672 nan 8.190 nan 0.000 0.444 505 A N 3.313 126.130 122.820 -0.005 0.000 2.587 505 A HA 0.926 4.859 4.320 -0.645 0.000 0.293 505 A C -1.588 175.983 177.584 -0.022 0.000 1.087 505 A CA -0.626 51.401 52.037 -0.016 0.000 0.692 505 A CB 1.883 20.877 19.000 -0.010 0.000 1.291 505 A HN 1.159 nan 8.150 nan 0.000 0.407 509 D N 1.257 121.677 120.400 0.033 0.000 2.349 509 D HA 0.247 4.500 4.640 -0.645 0.000 0.224 509 D C 1.122 177.450 176.300 0.046 0.000 1.029 509 D CA 0.495 54.525 54.000 0.050 0.000 0.879 509 D CB -0.000 40.822 40.800 0.038 0.000 0.906 509 D HN 0.630 nan 8.370 nan 0.000 0.528 510 G N -0.254 108.569 108.800 0.039 0.000 3.099 510 G HA2 0.644 4.217 3.960 -0.645 0.000 0.151 510 G HA3 0.644 4.217 3.960 -0.645 0.000 0.151 510 G C -0.161 174.787 174.900 0.081 0.000 1.265 510 G CA -0.758 44.356 45.100 0.023 0.000 0.981 510 G HN 0.367 nan 8.290 nan 0.000 0.601 514 G N 1.640 110.372 108.800 -0.113 0.000 2.259 514 G HA2 0.129 3.701 3.960 -0.645 0.000 0.217 514 G HA3 0.129 3.701 3.960 -0.645 0.000 0.217 514 G C 0.540 175.387 174.900 -0.088 0.000 1.001 514 G CA 0.270 45.328 45.100 -0.070 0.000 0.627 514 G HN 1.685 nan 8.290 nan 0.000 0.501 515 A N 0.238 122.996 122.820 -0.104 0.000 2.327 515 A HA 0.718 4.651 4.320 -0.645 0.000 0.255 515 A C 0.681 178.189 177.584 -0.127 0.000 1.099 515 A CA 0.996 52.963 52.037 -0.118 0.000 0.801 515 A CB 0.462 19.382 19.000 -0.134 0.000 1.062 515 A HN 1.094 nan 8.150 nan 0.000 0.496 516 S N -0.263 115.361 115.700 -0.127 0.000 2.442 516 S HA 0.620 4.703 4.470 -0.645 0.000 0.297 516 S C 0.426 174.956 174.600 -0.117 0.000 1.131 516 S CA -0.060 58.068 58.200 -0.120 0.000 1.092 516 S CB 1.398 64.533 63.200 -0.109 0.000 0.998 516 S HN 1.146 nan 8.310 nan 0.000 0.478 517 G N 1.287 110.021 108.800 -0.108 0.000 2.820 517 G HA2 0.463 4.035 3.960 -0.645 0.000 0.291 517 G HA3 0.463 4.035 3.960 -0.645 0.000 0.291 517 G C 0.420 175.272 174.900 -0.080 0.000 1.323 517 G CA -0.947 44.093 45.100 -0.100 0.000 1.055 517 G HN 0.666 nan 8.290 nan 0.000 0.520 518 K N -1.460 118.897 120.400 -0.073 0.000 2.418 518 K HA 0.213 4.146 4.320 -0.645 0.000 0.195 518 K C 0.129 176.694 176.600 -0.057 0.000 1.035 518 K CA 0.134 56.391 56.287 -0.051 0.000 1.003 518 K CB 0.286 32.756 32.500 -0.051 0.000 0.793 518 K HN 0.104 nan 8.250 nan 0.000 0.494 519 V N 4.475 124.344 119.914 -0.075 0.000 2.407 519 V HA 0.217 3.950 4.120 -0.645 0.000 0.278 519 V C -2.203 173.856 176.094 -0.060 0.000 1.037 519 V CA -2.310 59.944 62.300 -0.076 0.000 0.900 519 V CB 1.204 32.978 31.823 -0.080 0.000 0.983 519 V HN 0.202 nan 8.190 nan 0.000 0.459 520 P HA 0.228 nan 4.420 nan 0.000 0.264 520 P C -0.781 176.483 177.300 -0.060 0.000 1.193 520 P CA 0.102 63.177 63.100 -0.043 0.000 0.763 520 P CB 0.874 32.564 31.700 -0.018 0.000 0.810 521 A N 3.184 125.955 122.820 -0.082 0.000 2.411 521 A HA 0.615 4.548 4.320 -0.645 0.000 0.285 521 A C -0.168 177.345 177.584 -0.118 0.000 1.129 521 A CA -0.738 51.244 52.037 -0.092 0.000 0.736 521 A CB 1.090 20.029 19.000 -0.102 0.000 1.186 521 A HN 0.530 nan 8.150 nan 0.000 0.445 522 A N 3.565 126.325 122.820 -0.100 0.000 2.350 522 A HA 0.618 4.551 4.320 -0.645 0.000 0.293 522 A C 0.268 177.785 177.584 -0.112 0.000 1.231 522 A CA -0.186 51.781 52.037 -0.118 0.000 0.883 522 A CB -0.640 18.314 19.000 -0.078 0.000 1.133 522 A HN 1.476 nan 8.150 nan 0.000 0.533 523 I N -1.481 118.982 120.570 -0.179 0.000 3.023 523 I HA 0.593 4.376 4.170 -0.645 0.000 0.312 523 I C 0.398 176.484 176.117 -0.051 0.000 1.056 523 I CA -1.027 60.203 61.300 -0.116 0.000 1.033 523 I CB 1.079 38.980 38.000 -0.166 0.000 1.233 523 I HN 0.885 nan 8.210 nan 0.000 0.462 524 H N -0.344 118.695 119.070 -0.052 0.000 2.861 524 H HA -0.166 4.004 4.556 -0.645 0.000 0.289 524 H C -0.108 175.313 175.328 0.155 0.000 1.176 524 H CA 0.224 56.308 56.048 0.060 0.000 1.146 524 H CB -1.200 28.627 29.762 0.109 0.000 1.330 524 H HN 0.508 nan 8.280 nan 0.000 0.379 525 L N 1.887 123.218 121.223 0.181 0.000 2.525 525 L HA 0.097 4.050 4.340 -0.645 0.000 0.278 525 L C 0.346 177.310 176.870 0.157 0.000 1.218 525 L CA 1.280 56.210 54.840 0.150 0.000 0.878 525 L CB 0.788 42.892 42.059 0.074 0.000 1.127 525 L HN 0.203 nan 8.230 nan 0.000 0.492 526 T N 5.904 120.557 114.554 0.165 0.000 2.971 526 T HA 0.466 4.429 4.350 -0.645 0.000 0.304 526 T C -2.652 172.091 174.700 0.073 0.000 1.038 526 T CA -0.892 61.273 62.100 0.107 0.000 1.007 526 T CB 1.823 70.748 68.868 0.095 0.000 1.055 526 T HN 0.380 nan 8.240 nan 0.000 0.451 527 P HA 0.215 nan 4.420 nan 0.000 0.271 527 P C 0.123 177.445 177.300 0.036 0.000 1.218 527 P CA -0.581 62.537 63.100 0.029 0.000 0.780 527 P CB 0.474 32.184 31.700 0.017 0.000 0.901 528 E N 1.535 121.754 120.200 0.031 0.000 2.397 528 E HA 0.262 4.225 4.350 -0.645 0.000 0.254 528 E C 0.911 177.524 176.600 0.021 0.000 1.231 528 E CA -0.608 55.809 56.400 0.029 0.000 0.954 528 E CB 0.292 30.005 29.700 0.022 0.000 1.024 528 E HN 0.308 nan 8.360 nan 0.000 0.481 529 A N 1.495 124.327 122.820 0.019 0.000 1.865 529 A HA -0.211 3.722 4.320 -0.645 0.000 0.217 529 A C 2.302 179.895 177.584 0.014 0.000 1.191 529 A CA 2.045 54.092 52.037 0.016 0.000 0.623 529 A CB -1.234 17.775 19.000 0.015 0.000 0.826 529 A HN 0.769 nan 8.150 nan 0.000 0.444 530 I N -3.612 116.967 120.570 0.014 0.000 2.830 530 I HA -0.047 3.736 4.170 -0.645 0.000 0.263 530 I C 0.676 176.800 176.117 0.012 0.000 1.230 530 I CA 1.671 62.979 61.300 0.013 0.000 1.480 530 I CB -0.274 37.734 38.000 0.014 0.000 1.095 530 I HN -0.023 nan 8.210 nan 0.000 0.455 531 D N 1.758 122.165 120.400 0.011 0.000 2.328 531 D HA 0.161 4.414 4.640 -0.645 0.000 0.226 531 D C 1.733 178.038 176.300 0.009 0.000 1.066 531 D CA 0.999 55.004 54.000 0.009 0.000 0.861 531 D CB 0.372 41.177 40.800 0.007 0.000 0.912 531 D HN 0.615 nan 8.370 nan 0.000 0.521 532 G N 0.084 108.891 108.800 0.010 0.000 2.143 532 G HA2 -0.205 3.368 3.960 -0.645 0.000 0.249 532 G HA3 -0.205 3.368 3.960 -0.645 0.000 0.249 532 G C 0.797 175.704 174.900 0.012 0.000 0.981 532 G CA 0.015 45.121 45.100 0.010 0.000 0.665 532 G HN 0.576 nan 8.290 nan 0.000 0.528 533 G N -0.901 107.908 108.800 0.015 0.000 2.554 533 G HA2 0.458 4.031 3.960 -0.645 0.000 0.238 533 G HA3 0.458 4.031 3.960 -0.645 0.000 0.238 533 G C 1.095 176.006 174.900 0.017 0.000 1.259 533 G CA 0.113 45.224 45.100 0.018 0.000 0.843 533 G HN 0.767 nan 8.290 nan 0.000 0.582 534 L N 2.214 123.448 121.223 0.018 0.000 2.265 534 L HA -0.019 3.934 4.340 -0.645 0.000 0.215 534 L C 2.523 179.401 176.870 0.015 0.000 1.117 534 L CA 0.961 55.810 54.840 0.015 0.000 0.782 534 L CB -0.499 41.570 42.059 0.016 0.000 0.914 534 L HN 0.699 nan 8.230 nan 0.000 0.441 535 I N -0.743 119.837 120.570 0.017 0.000 2.300 535 I HA -0.363 3.420 4.170 -0.645 0.000 0.252 535 I C 2.178 178.302 176.117 0.012 0.000 1.119 535 I CA 1.450 62.760 61.300 0.015 0.000 1.384 535 I CB -0.044 37.967 38.000 0.019 0.000 1.062 535 I HN 0.330 nan 8.210 nan 0.000 0.426 536 A N -0.126 122.701 122.820 0.013 0.000 2.119 536 A HA -0.132 3.801 4.320 -0.645 0.000 0.217 536 A C 2.146 179.735 177.584 0.009 0.000 1.153 536 A CA 1.083 53.127 52.037 0.011 0.000 0.692 536 A CB -0.274 18.733 19.000 0.012 0.000 0.799 536 A HN 0.456 nan 8.150 nan 0.000 0.458 537 K N -0.453 119.953 120.400 0.009 0.000 2.353 537 K HA 0.212 4.145 4.320 -0.645 0.000 0.195 537 K C -0.309 176.295 176.600 0.006 0.000 1.031 537 K CA -0.162 56.129 56.287 0.007 0.000 1.079 537 K CB 0.629 33.133 32.500 0.007 0.000 0.857 537 K HN 0.244 nan 8.250 nan 0.000 0.535 538 V N 3.008 122.926 119.914 0.006 0.000 2.557 538 V HA -0.080 3.653 4.120 -0.645 0.000 0.301 538 V C 0.203 176.299 176.094 0.002 0.000 1.026 538 V CA 0.650 62.952 62.300 0.004 0.000 1.137 538 V CB 0.477 32.302 31.823 0.004 0.000 0.917 538 V HN 0.245 nan 8.190 nan 0.000 0.484 539 Q N 2.229 122.030 119.800 0.001 0.000 2.377 539 Q HA 0.358 4.311 4.340 -0.645 0.000 0.271 539 Q C -0.974 175.024 176.000 -0.004 0.000 1.077 539 Q CA -1.112 54.690 55.803 -0.001 0.000 0.820 539 Q CB 1.902 30.640 28.738 -0.000 0.000 1.347 539 Q HN 0.653 nan 8.270 nan 0.000 0.444 540 D N 0.649 121.046 120.400 -0.005 0.000 2.583 540 D HA 0.113 4.366 4.640 -0.645 0.000 0.232 540 D C 1.102 177.396 176.300 -0.010 0.000 1.128 540 D CA 2.055 56.049 54.000 -0.009 0.000 0.859 540 D CB 0.571 41.365 40.800 -0.011 0.000 1.169 540 D HN 0.837 nan 8.370 nan 0.000 0.481 541 G N 2.437 111.230 108.800 -0.013 0.000 2.258 541 G HA2 -0.254 3.319 3.960 -0.645 0.000 0.233 541 G HA3 -0.254 3.319 3.960 -0.645 0.000 0.233 541 G C 0.070 174.965 174.900 -0.009 0.000 1.006 541 G CA -0.148 44.945 45.100 -0.013 0.000 0.620 541 G HN 0.551 nan 8.290 nan 0.000 0.511 542 D N 0.951 121.348 120.400 -0.006 0.000 2.488 542 D HA 0.364 4.617 4.640 -0.645 0.000 0.238 542 D C 0.543 176.841 176.300 -0.004 0.000 1.138 542 D CA -0.047 53.950 54.000 -0.004 0.000 0.873 542 D CB 0.977 41.776 40.800 -0.002 0.000 1.183 542 D HN 0.148 nan 8.370 nan 0.000 0.458 543 L N 3.363 124.585 121.223 -0.002 0.000 2.319 543 L HA 0.287 4.240 4.340 -0.645 0.000 0.280 543 L C -0.041 176.829 176.870 0.000 0.000 1.099 543 L CA 0.166 55.005 54.840 -0.001 0.000 0.828 543 L CB 0.380 42.440 42.059 0.001 0.000 1.150 543 L HN 0.283 nan 8.230 nan 0.000 0.442 544 I N 4.616 125.186 120.570 0.000 0.000 2.433 544 I HA 0.431 4.214 4.170 -0.645 0.000 0.292 544 I C 0.033 176.151 176.117 0.001 0.000 1.001 544 I CA -0.740 60.560 61.300 0.001 0.000 1.119 544 I CB 1.659 39.658 38.000 -0.001 0.000 1.289 544 I HN 0.494 nan 8.210 nan 0.000 0.438 545 R N 6.108 126.609 120.500 0.002 0.000 2.246 545 R HA 0.508 4.460 4.340 -0.645 0.000 0.332 545 R C -1.499 174.800 176.300 -0.001 0.000 0.974 545 R CA -0.377 55.724 56.100 0.002 0.000 0.837 545 R CB 1.565 31.867 30.300 0.004 0.000 1.145 545 R HN 0.487 nan 8.270 nan 0.000 0.467 546 V N 5.214 125.126 119.914 -0.003 0.000 2.328 546 V HA 0.294 4.027 4.120 -0.645 0.000 0.278 546 V C -1.170 174.918 176.094 -0.009 0.000 1.021 546 V CA -0.373 61.921 62.300 -0.010 0.000 0.838 546 V CB 1.431 33.244 31.823 -0.018 0.000 0.999 546 V HN 0.765 nan 8.190 nan 0.000 0.447 547 D N 5.455 125.848 120.400 -0.011 0.000 2.408 547 D HA 0.481 4.734 4.640 -0.645 0.000 0.261 547 D C 0.623 176.913 176.300 -0.017 0.000 1.190 547 D CA 0.168 54.162 54.000 -0.009 0.000 0.910 547 D CB 1.848 42.646 40.800 -0.004 0.000 1.097 547 D HN 0.606 nan 8.370 nan 0.000 0.522 548 A N 4.200 127.007 122.820 -0.022 0.000 2.119 548 A HA -0.014 3.918 4.320 -0.645 0.000 0.216 548 A C 2.037 179.607 177.584 -0.023 0.000 1.152 548 A CA 0.269 52.287 52.037 -0.031 0.000 0.708 548 A CB -0.219 18.758 19.000 -0.038 0.000 0.805 548 A HN 0.650 nan 8.150 nan 0.000 0.460 549 L N 0.015 121.229 121.223 -0.015 0.000 2.005 549 L HA -0.142 3.811 4.340 -0.645 0.000 0.207 549 L C 2.717 179.583 176.870 -0.008 0.000 1.072 549 L CA 2.308 57.141 54.840 -0.012 0.000 0.744 549 L CB -0.310 41.744 42.059 -0.009 0.000 0.895 549 L HN 0.615 nan 8.230 nan 0.000 0.433 550 T N -4.550 110.000 114.554 -0.006 0.000 3.044 550 T HA 0.209 4.171 4.350 -0.645 0.000 0.250 550 T C 1.194 175.894 174.700 -0.000 0.000 1.081 550 T CA 0.474 62.574 62.100 -0.001 0.000 1.040 550 T CB 0.521 69.390 68.868 0.001 0.000 0.962 550 T HN 0.535 nan 8.240 nan 0.000 0.506 551 G N 1.305 110.101 108.800 -0.007 0.000 2.171 551 G HA2 -0.207 3.366 3.960 -0.645 0.000 0.238 551 G HA3 -0.207 3.366 3.960 -0.645 0.000 0.238 551 G C -0.346 174.553 174.900 -0.001 0.000 1.039 551 G CA 0.106 45.202 45.100 -0.008 0.000 0.759 551 G HN 0.841 nan 8.290 nan 0.000 0.501 552 E N -0.439 119.760 120.200 -0.003 0.000 2.166 552 E HA 0.652 4.615 4.350 -0.645 0.000 0.275 552 E C -0.909 175.690 176.600 -0.001 0.000 0.941 552 E CA -1.110 55.292 56.400 0.003 0.000 0.784 552 E CB 1.052 30.755 29.700 0.004 0.000 1.115 552 E HN 0.348 nan 8.360 nan 0.000 0.399 553 L N 3.618 124.844 121.223 0.004 0.000 2.415 553 L HA 0.445 4.398 4.340 -0.645 0.000 0.268 553 L C -1.655 175.221 176.870 0.009 0.000 0.984 553 L CA -0.125 54.717 54.840 0.002 0.000 0.853 553 L CB 1.591 43.650 42.059 -0.000 0.000 1.215 553 L HN 0.374 nan 8.230 nan 0.000 0.419 554 S N 4.653 120.357 115.700 0.006 0.000 2.538 554 S HA 0.629 4.712 4.470 -0.645 0.000 0.288 554 S C -1.186 173.418 174.600 0.007 0.000 1.108 554 S CA -0.498 57.707 58.200 0.008 0.000 0.971 554 S CB 1.927 65.131 63.200 0.008 0.000 1.041 554 S HN 0.560 nan 8.310 nan 0.000 0.483 555 L N 3.720 124.947 121.223 0.008 0.000 2.261 555 L HA 0.475 4.428 4.340 -0.645 0.000 0.289 555 L C -0.944 175.929 176.870 0.006 0.000 1.059 555 L CA -0.358 54.485 54.840 0.006 0.000 0.816 555 L CB 0.191 42.254 42.059 0.007 0.000 1.191 555 L HN 0.546 nan 8.230 nan 0.000 0.431 556 L N 7.422 128.647 121.223 0.004 0.000 2.437 556 L HA 0.299 4.251 4.340 -0.645 0.000 0.243 556 L C -0.379 176.493 176.870 0.004 0.000 1.346 556 L CA 0.156 54.999 54.840 0.004 0.000 1.233 556 L CB -0.374 41.687 42.059 0.004 0.000 1.436 556 L HN 0.492 nan 8.230 nan 0.000 0.416 557 V N -1.585 118.332 119.914 0.004 0.000 2.932 557 V HA 0.749 4.482 4.120 -0.645 0.000 0.307 557 V C 0.129 176.226 176.094 0.004 0.000 1.147 557 V CA -0.939 61.363 62.300 0.004 0.000 0.951 557 V CB 1.652 33.477 31.823 0.003 0.000 1.031 557 V HN 0.367 nan 8.190 nan 0.000 0.426 558 S N 1.070 116.773 115.700 0.004 0.000 2.585 558 S HA 0.222 4.304 4.470 -0.645 0.000 0.273 558 S C 0.530 175.133 174.600 0.005 0.000 1.339 558 S CA 0.198 58.401 58.200 0.004 0.000 1.028 558 S CB 0.986 64.188 63.200 0.004 0.000 0.906 558 S HN 0.817 nan 8.310 nan 0.000 0.528 559 D N 1.374 121.777 120.400 0.005 0.000 2.178 559 D HA -0.075 4.178 4.640 -0.645 0.000 0.202 559 D C 2.208 178.511 176.300 0.005 0.000 0.974 559 D CA 1.911 55.914 54.000 0.005 0.000 0.841 559 D CB -0.718 40.085 40.800 0.006 0.000 0.953 559 D HN 0.888 nan 8.370 nan 0.000 0.478 560 T N -1.613 112.944 114.554 0.004 0.000 2.867 560 T HA -0.110 3.852 4.350 -0.645 0.000 0.268 560 T C 1.812 176.514 174.700 0.003 0.000 1.057 560 T CA 1.144 63.246 62.100 0.004 0.000 1.136 560 T CB -0.019 68.851 68.868 0.003 0.000 0.874 560 T HN 0.141 nan 8.240 nan 0.000 0.466 561 E N 0.542 120.744 120.200 0.003 0.000 2.107 561 E HA 0.017 3.980 4.350 -0.645 0.000 0.191 561 E C 2.160 178.763 176.600 0.003 0.000 0.982 561 E CA 0.610 57.011 56.400 0.003 0.000 0.809 561 E CB -0.196 29.506 29.700 0.003 0.000 0.756 561 E HN 0.550 nan 8.360 nan 0.000 0.459 562 L N 0.302 121.528 121.223 0.004 0.000 2.109 562 L HA -0.072 3.881 4.340 -0.645 0.000 0.207 562 L C 2.570 179.443 176.870 0.005 0.000 1.086 562 L CA 0.878 55.721 54.840 0.005 0.000 0.760 562 L CB -0.334 41.728 42.059 0.006 0.000 0.910 562 L HN 0.172 nan 8.230 nan 0.000 0.437 563 A N -0.019 122.803 122.820 0.004 0.000 2.019 563 A HA -0.205 3.728 4.320 -0.645 0.000 0.219 563 A C 2.356 179.943 177.584 0.004 0.000 1.164 563 A CA 2.084 54.123 52.037 0.004 0.000 0.644 563 A CB -0.839 18.163 19.000 0.004 0.000 0.805 563 A HN 0.520 nan 8.150 nan 0.000 0.449 564 T N -2.847 111.709 114.554 0.003 0.000 3.100 564 T HA 0.169 4.132 4.350 -0.645 0.000 0.253 564 T C 0.858 175.560 174.700 0.003 0.000 1.118 564 T CA -0.170 61.932 62.100 0.003 0.000 1.058 564 T CB -0.173 68.697 68.868 0.003 0.000 0.953 564 T HN 0.398 nan 8.240 nan 0.000 0.515 565 R N 1.606 122.108 120.500 0.004 0.000 2.410 565 R HA 0.478 4.431 4.340 -0.645 0.000 0.288 565 R C -0.605 175.697 176.300 0.004 0.000 1.051 565 R CA -0.237 55.866 56.100 0.004 0.000 1.021 565 R CB 0.932 31.235 30.300 0.004 0.000 1.032 565 R HN 0.159 nan 8.270 nan 0.000 0.481 566 T N 1.870 116.426 114.554 0.004 0.000 2.758 566 T HA 0.323 4.286 4.350 -0.645 0.000 0.285 566 T C -0.036 174.667 174.700 0.006 0.000 0.981 566 T CA -0.669 61.434 62.100 0.005 0.000 0.965 566 T CB 1.575 70.446 68.868 0.005 0.000 0.927 566 T HN 0.666 nan 8.240 nan 0.000 0.448 567 A N 3.812 126.636 122.820 0.007 0.000 2.524 567 A HA 0.439 4.371 4.320 -0.645 0.000 0.250 567 A C 1.119 178.708 177.584 0.008 0.000 1.078 567 A CA -0.525 51.517 52.037 0.007 0.000 0.761 567 A CB -0.403 18.602 19.000 0.008 0.000 1.012 567 A HN 0.894 nan 8.150 nan 0.000 0.500 568 T N 1.294 115.853 114.554 0.008 0.000 2.940 568 T HA 0.300 4.263 4.350 -0.645 0.000 0.309 568 T C 0.056 174.763 174.700 0.011 0.000 1.056 568 T CA -0.240 61.865 62.100 0.009 0.000 1.137 568 T CB 0.442 69.316 68.868 0.009 0.000 0.976 568 T HN 0.649 nan 8.240 nan 0.000 0.547 569 E N 1.551 121.758 120.200 0.012 0.000 2.344 569 E HA 0.222 4.185 4.350 -0.645 0.000 0.270 569 E C -0.060 176.550 176.600 0.017 0.000 1.021 569 E CA -0.417 55.991 56.400 0.014 0.000 0.887 569 E CB 0.264 29.972 29.700 0.014 0.000 0.997 569 E HN 0.492 nan 8.360 nan 0.000 0.429 570 I N 3.542 124.123 120.570 0.018 0.000 2.325 570 I HA 0.107 3.890 4.170 -0.645 0.000 0.291 570 I C 0.099 176.232 176.117 0.026 0.000 1.019 570 I CA -0.581 60.732 61.300 0.021 0.000 1.302 570 I CB 0.777 38.789 38.000 0.020 0.000 1.401 570 I HN 0.484 nan 8.210 nan 0.000 0.485 571 D N 7.020 127.439 120.400 0.033 0.000 2.344 571 D HA 0.191 4.443 4.640 -0.645 0.000 0.253 571 D C 0.488 176.818 176.300 0.050 0.000 1.255 571 D CA 0.157 54.182 54.000 0.042 0.000 0.894 571 D CB 0.633 41.465 40.800 0.054 0.000 1.067 571 D HN 0.454 nan 8.370 nan 0.000 0.492 572 L N 3.827 125.076 121.223 0.042 0.000 2.857 572 L HA 0.254 4.206 4.340 -0.645 0.000 0.249 572 L C 2.188 179.088 176.870 0.049 0.000 1.172 572 L CA -0.319 54.548 54.840 0.046 0.000 0.980 572 L CB 0.163 42.244 42.059 0.036 0.000 1.299 572 L HN 0.289 nan 8.230 nan 0.000 0.535 573 R N -0.373 120.148 120.500 0.036 0.000 2.094 573 R HA -0.164 3.789 4.340 -0.645 0.000 0.239 573 R C 1.643 177.949 176.300 0.009 0.000 1.137 573 R CA 1.282 57.392 56.100 0.017 0.000 0.943 573 R CB -0.357 29.907 30.300 -0.060 0.000 0.850 573 R HN 0.455 nan 8.270 nan 0.000 0.433 574 H N -0.338 118.760 119.070 0.046 0.000 2.559 574 H HA 0.077 4.245 4.556 -0.646 0.000 0.273 574 H C 1.165 176.412 175.328 -0.135 0.000 1.000 574 H CA 0.708 56.694 56.048 -0.103 0.000 1.195 574 H CB 0.350 30.063 29.762 -0.082 0.000 1.368 574 H HN 0.115 nan 8.280 nan 0.000 0.592 575 S N -0.163 115.560 115.700 0.038 0.000 2.540 575 S HA 0.119 4.201 4.470 -0.645 0.000 0.218 575 S C 1.786 176.403 174.600 0.028 0.000 0.977 575 S CA -0.193 58.016 58.200 0.014 0.000 0.918 575 S CB 0.607 63.822 63.200 0.024 0.000 0.806 575 S HN 0.318 nan 8.310 nan 0.000 0.496 576 R N 0.521 121.060 120.500 0.065 0.000 2.335 576 R HA 0.268 4.221 4.340 -0.645 0.000 0.210 576 R C -0.217 176.210 176.300 0.212 0.000 0.892 576 R CA 0.286 56.462 56.100 0.128 0.000 1.048 576 R CB 0.254 30.634 30.300 0.134 0.000 1.067 576 R HN 0.601 nan 8.270 nan 0.000 0.524 577 Y N -2.368 117.956 120.300 0.038 0.000 2.655 577 Y HA 0.625 4.787 4.550 -0.645 0.000 0.336 577 Y C 0.071 176.008 175.900 0.061 0.000 1.154 577 Y CA -0.906 57.222 58.100 0.047 0.000 1.055 577 Y CB 0.904 39.379 38.460 0.025 0.000 1.295 577 Y HN 0.184 nan 8.280 nan 0.000 0.465 581 R N 0.455 121.083 120.500 0.213 0.000 2.193 581 R HA -0.029 3.923 4.340 -0.645 0.000 0.229 581 R C 1.965 178.439 176.300 0.290 0.000 1.110 581 R CA 1.527 57.763 56.100 0.226 0.000 0.988 581 R CB 0.081 30.428 30.300 0.079 0.000 0.871 581 R HN 0.362 nan 8.270 nan 0.000 0.458 582 E N 0.696 121.034 120.200 0.230 0.000 2.209 582 E HA -0.170 3.793 4.350 -0.645 0.000 0.196 582 E C 1.615 178.284 176.600 0.115 0.000 0.993 582 E CA 0.893 57.393 56.400 0.166 0.000 0.819 582 E CB -0.230 29.549 29.700 0.132 0.000 0.745 582 E HN 0.341 nan 8.360 nan 0.000 0.477 583 L N -0.754 120.536 121.223 0.112 0.000 2.291 583 L HA 0.006 3.959 4.340 -0.645 0.000 0.214 583 L C 1.057 177.760 176.870 -0.279 0.000 1.120 583 L CA 0.620 55.374 54.840 -0.144 0.000 0.799 583 L CB -0.141 41.721 42.059 -0.327 0.000 0.925 583 L HN 0.101 nan 8.230 nan 0.000 0.446 584 F N -0.678 119.289 119.950 0.028 0.000 2.653 584 F HA 0.263 4.403 4.527 -0.645 0.000 0.304 584 F C 2.182 177.996 175.800 0.023 0.000 1.092 584 F CA 0.017 58.032 58.000 0.024 0.000 1.279 584 F CB -0.467 38.547 39.000 0.023 0.000 1.044 584 F HN -0.101 nan 8.300 nan 0.000 0.564 585 G N 0.456 109.344 108.800 0.147 0.000 2.476 585 G HA2 -0.231 3.342 3.960 -0.645 0.000 0.218 585 G HA3 -0.231 3.342 3.960 -0.645 0.000 0.218 585 G C 1.834 176.777 174.900 0.072 0.000 1.164 585 G CA 1.373 46.533 45.100 0.101 0.000 0.768 585 G HN 0.220 nan 8.290 nan 0.000 0.560 586 V N 0.728 120.670 119.914 0.046 0.000 2.343 586 V HA -0.102 3.631 4.120 -0.645 0.000 0.247 586 V C 2.918 179.038 176.094 0.043 0.000 1.051 586 V CA 1.403 63.722 62.300 0.031 0.000 1.036 586 V CB -0.319 31.509 31.823 0.008 0.000 0.654 586 V HN 0.339 nan 8.190 nan 0.000 0.451 587 L N -0.646 120.616 121.223 0.064 0.000 2.027 587 L HA -0.173 3.780 4.340 -0.645 0.000 0.206 587 L C 2.740 179.662 176.870 0.087 0.000 1.074 587 L CA 1.863 56.753 54.840 0.084 0.000 0.745 587 L CB -0.648 41.490 42.059 0.133 0.000 0.898 587 L HN 0.268 nan 8.230 nan 0.000 0.433 588 R N 0.410 120.976 120.500 0.109 0.000 2.096 588 R HA -0.200 3.752 4.340 -0.645 0.000 0.240 588 R C 2.416 178.746 176.300 0.051 0.000 1.139 588 R CA 2.089 58.237 56.100 0.081 0.000 0.952 588 R CB -0.223 30.132 30.300 0.091 0.000 0.854 588 R HN 0.433 nan 8.270 nan 0.000 0.436 589 S N -0.473 115.256 115.700 0.048 0.000 2.603 589 S HA 0.020 4.102 4.470 -0.645 0.000 0.229 589 S C 1.042 175.657 174.600 0.025 0.000 0.972 589 S CA 0.606 58.826 58.200 0.033 0.000 0.935 589 S CB 0.009 63.228 63.200 0.030 0.000 0.769 589 S HN 0.372 nan 8.310 nan 0.000 0.536 590 N N 0.447 119.165 118.700 0.029 0.000 2.184 590 N HA 0.219 4.572 4.740 -0.645 0.000 0.206 590 N C -0.829 174.692 175.510 0.019 0.000 1.151 590 N CA -0.170 52.893 53.050 0.021 0.000 0.878 590 N CB 0.285 38.785 38.487 0.022 0.000 1.014 590 N HN 0.287 nan 8.380 nan 0.000 0.512 591 L N 2.648 123.884 121.223 0.022 0.000 2.534 591 L HA 0.033 3.986 4.340 -0.645 0.000 0.271 591 L C 1.445 178.314 176.870 -0.002 0.000 1.178 591 L CA 0.237 55.085 54.840 0.014 0.000 0.907 591 L CB -0.236 41.831 42.059 0.014 0.000 1.164 591 L HN 0.109 nan 8.230 nan 0.000 0.482 592 S N 2.479 118.173 115.700 -0.010 0.000 2.606 592 S HA 0.269 4.352 4.470 -0.645 0.000 0.257 592 S C 0.577 175.152 174.600 -0.041 0.000 1.327 592 S CA -0.351 57.833 58.200 -0.027 0.000 0.984 592 S CB 0.525 63.704 63.200 -0.035 0.000 0.941 592 S HN 0.713 nan 8.310 nan 0.000 0.576 593 S N 0.422 116.086 115.700 -0.061 0.000 2.566 593 S HA 0.193 4.276 4.470 -0.645 0.000 0.280 593 S C -1.910 172.631 174.600 -0.098 0.000 1.343 593 S CA -0.718 57.437 58.200 -0.075 0.000 1.036 593 S CB -0.290 62.845 63.200 -0.108 0.000 0.866 593 S HN 0.574 nan 8.310 nan 0.000 0.526 594 P HA -0.170 nan 4.420 nan 0.000 0.217 594 P C 1.338 178.585 177.300 -0.087 0.000 1.151 594 P CA 1.619 64.704 63.100 -0.024 0.000 0.849 594 P CB 0.026 31.800 31.700 0.123 0.000 0.787 595 E N -0.650 119.269 120.200 -0.469 0.000 2.204 595 E HA -0.120 3.843 4.350 -0.645 0.000 0.194 595 E C 0.987 177.323 176.600 -0.441 0.000 0.989 595 E CA 1.461 57.292 56.400 -0.948 0.000 0.824 595 E CB -0.263 28.476 29.700 -1.602 0.000 0.756 595 E HN 0.263 nan 8.360 nan 0.000 0.477 596 T N -3.478 110.915 114.554 -0.268 0.000 3.163 596 T HA 0.380 4.343 4.350 -0.645 0.000 0.252 596 T C 1.168 175.821 174.700 -0.079 0.000 1.056 596 T CA 0.210 62.221 62.100 -0.149 0.000 0.947 596 T CB 0.781 69.578 68.868 -0.120 0.000 1.016 596 T HN 0.266 nan 8.240 nan 0.000 0.554 597 G N 0.986 109.745 108.800 -0.069 0.000 2.176 597 G HA2 0.109 3.681 3.960 -0.645 0.000 0.232 597 G HA3 0.109 3.681 3.960 -0.645 0.000 0.232 597 G C 0.641 175.536 174.900 -0.008 0.000 0.986 597 G CA 0.127 45.218 45.100 -0.016 0.000 0.643 597 G HN 1.729 nan 8.290 nan 0.000 0.522 598 A N -0.910 121.890 122.820 -0.033 0.000 2.739 598 A HA -0.161 3.771 4.320 -0.645 0.000 0.296 598 A C 0.766 178.356 177.584 0.010 0.000 1.488 598 A CA 2.073 54.097 52.037 -0.021 0.000 0.746 598 A CB -1.690 17.292 19.000 -0.031 0.000 1.047 598 A HN 1.198 nan 8.150 nan 0.000 0.477 599 R N 0.087 120.591 120.500 0.006 0.000 2.390 599 R HA 0.435 4.387 4.340 -0.645 0.000 0.291 599 R C 1.509 177.821 176.300 0.020 0.000 1.070 599 R CA 0.317 56.428 56.100 0.019 0.000 1.014 599 R CB 0.809 31.115 30.300 0.010 0.000 1.007 599 R HN 0.840 nan 8.270 nan 0.000 0.466 600 S N -0.250 115.469 115.700 0.032 0.000 2.502 600 S HA -0.040 4.043 4.470 -0.645 0.000 0.215 600 S C 1.015 175.632 174.600 0.029 0.000 1.009 600 S CA -0.163 58.056 58.200 0.033 0.000 0.908 600 S CB 0.112 63.340 63.200 0.047 0.000 0.801 600 S HN 0.701 nan 8.310 nan 0.000 0.505 601 T N 0.239 114.812 114.554 0.031 0.000 2.816 601 T HA 0.585 4.547 4.350 -0.645 0.000 0.282 601 T C -0.055 174.657 174.700 0.021 0.000 0.993 601 T CA -0.527 61.590 62.100 0.030 0.000 0.994 601 T CB 1.312 70.203 68.868 0.037 0.000 1.025 601 T HN 0.069 nan 8.240 nan 0.000 0.529 602 S N -0.205 115.507 115.700 0.021 0.000 2.501 602 S HA 0.682 4.765 4.470 -0.645 0.000 0.301 602 S C -0.082 174.530 174.600 0.020 0.000 1.096 602 S CA -0.729 57.482 58.200 0.018 0.000 1.063 602 S CB 0.764 63.975 63.200 0.019 0.000 1.042 602 S HN 1.114 nan 8.310 nan 0.000 0.494 603 A N 3.266 126.095 122.820 0.015 0.000 2.322 603 A HA 0.519 4.452 4.320 -0.645 0.000 0.269 603 A C 1.265 178.879 177.584 0.051 0.000 1.094 603 A CA -0.427 51.620 52.037 0.015 0.000 0.807 603 A CB -0.091 18.901 19.000 -0.014 0.000 1.047 603 A HN 0.926 nan 8.150 nan 0.000 0.487 604 I N 0.459 121.082 120.570 0.089 0.000 2.151 604 I HA -0.326 3.457 4.170 -0.645 0.000 0.243 604 I C 2.044 178.246 176.117 0.142 0.000 1.080 604 I CA 2.401 63.779 61.300 0.130 0.000 1.339 604 I CB -0.451 37.664 38.000 0.192 0.000 1.039 604 I HN 0.949 nan 8.210 nan 0.000 0.409 605 D N 0.423 120.897 120.400 0.122 0.000 2.263 605 D HA -0.217 4.036 4.640 -0.645 0.000 0.208 605 D C 1.680 178.042 176.300 0.103 0.000 0.971 605 D CA 1.040 55.108 54.000 0.112 0.000 0.867 605 D CB -0.398 40.446 40.800 0.074 0.000 0.929 605 D HN 0.416 nan 8.370 nan 0.000 0.492 606 E N -0.649 119.595 120.200 0.074 0.000 2.481 606 E HA 0.128 4.090 4.350 -0.645 0.000 0.195 606 E C 1.338 177.971 176.600 0.055 0.000 1.047 606 E CA 0.224 56.655 56.400 0.051 0.000 0.867 606 E CB 0.254 29.972 29.700 0.029 0.000 0.858 606 E HN 0.441 nan 8.360 nan 0.000 0.513 607 L N -1.226 120.046 121.223 0.081 0.000 2.948 607 L HA 0.184 4.137 4.340 -0.645 0.000 0.259 607 L C 0.679 177.595 176.870 0.077 0.000 1.136 607 L CA -0.374 54.503 54.840 0.061 0.000 0.959 607 L CB 0.278 42.365 42.059 0.047 0.000 1.370 607 L HN 0.070 nan 8.230 nan 0.000 0.552 608 Y N 0.000 120.300 120.300 0.001 0.000 2.660 608 Y HA 0.000 4.163 4.550 -0.644 0.000 0.201 608 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 608 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 608 Y HN 0.000 nan 8.280 nan 0.000 0.758