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 2p3e_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELLKEYNPYL EYRDGELFIE GVSLKELAQT FGTPLYVYSS NFIKERFEAY DATA SEQUENCE RKAFPDALIC YAVKANFNPH LVKLLGELGA GADIVSGGEL YLAKKAGIPP DATA SEQUENCE ERIVYAGVGK TEKELTDAVD SEILMFNVES RQELDVLNEI AGKLGKKARI DATA SEQUENCE AIRVNPXXXX XXXXXXXXXX XXSKFGVDIR EAQKEYEYAS KLENLEIVGI DATA SEQUENCE HCHIGSQILD ISPYREAVEK VVSLYESLTQ KGFDIKYLDI GGGLGIKYKP DATA SEQUENCE EDKEPAPQDL ADLLKDLLXX VKAKIILEPG RSIMGNAGIL ITQVQFLKDK DATA SEQUENCE GSKHFIIVDA GMNDLIRPSI YNAYHHIIPV ETKEXXXVVA DIVGPICETG DATA SEQUENCE DFLALDREIE EVQRGEYLAV LSAGAYGFAM SSHYNMRPRA AEVLVENGSV DATA SEQUENCE KLIRKRENYD YIVEPSLDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.630 176.600 0.051 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.735 29.700 0.059 0.000 0.812 3 L N 5.256 126.517 121.223 0.063 0.000 2.021 3 L HA -0.163 4.178 4.340 0.001 0.000 0.215 3 L C 2.010 178.973 176.870 0.154 0.000 1.074 3 L CA 2.461 57.336 54.840 0.059 0.000 0.760 3 L CB -0.634 41.480 42.059 0.091 0.000 0.889 3 L HN 0.833 nan 8.230 nan 0.000 0.433 4 L N -0.162 121.199 121.223 0.230 0.000 2.021 4 L HA -0.286 4.055 4.340 0.001 0.000 0.215 4 L C 2.432 179.431 176.870 0.216 0.000 1.074 4 L CA 2.114 57.121 54.840 0.277 0.000 0.760 4 L CB -0.662 41.535 42.059 0.230 0.000 0.889 4 L HN 0.312 nan 8.230 nan 0.000 0.433 5 K N -0.741 119.736 120.400 0.128 0.000 2.366 5 K HA -0.076 4.245 4.320 0.001 0.000 0.198 5 K C 1.833 178.472 176.600 0.065 0.000 1.044 5 K CA 1.026 57.364 56.287 0.084 0.000 0.973 5 K CB -0.072 32.453 32.500 0.041 0.000 0.767 5 K HN 0.504 nan 8.250 nan 0.000 0.475 6 E N 0.011 120.220 120.200 0.016 0.000 2.110 6 E HA -0.192 4.159 4.350 0.001 0.000 0.193 6 E C 1.455 178.003 176.600 -0.088 0.000 0.988 6 E CA 1.216 57.569 56.400 -0.078 0.000 0.804 6 E CB -0.102 29.478 29.700 -0.201 0.000 0.745 6 E HN 0.341 nan 8.360 nan 0.000 0.458 7 Y N 0.352 120.673 120.300 0.035 0.000 2.133 7 Y HA -0.025 4.526 4.550 0.001 0.000 0.287 7 Y C 1.299 177.207 175.900 0.014 0.000 1.134 7 Y CA 0.856 58.968 58.100 0.019 0.000 1.133 7 Y CB 0.245 38.714 38.460 0.014 0.000 0.987 7 Y HN -0.044 nan 8.280 nan 0.000 0.502 8 N N -0.769 118.047 118.700 0.193 0.000 2.578 8 N HA 0.121 4.862 4.740 0.001 0.000 0.282 8 N C -2.732 172.882 175.510 0.173 0.000 1.119 8 N CA -1.656 51.477 53.050 0.138 0.000 0.948 8 N CB 1.813 40.235 38.487 -0.109 0.000 1.546 8 N HN -0.176 nan 8.380 nan 0.000 0.525 9 P HA -0.017 nan 4.420 nan 0.000 0.230 9 P C 0.450 177.645 177.300 -0.174 0.000 1.158 9 P CA 0.872 63.945 63.100 -0.044 0.000 0.769 9 P CB 0.030 31.638 31.700 -0.154 0.000 0.807 10 Y N -0.602 119.777 120.300 0.131 0.000 2.490 10 Y HA 0.178 4.729 4.550 0.001 0.000 0.281 10 Y C 1.463 177.400 175.900 0.062 0.000 1.174 10 Y CA -0.158 58.000 58.100 0.097 0.000 1.295 10 Y CB -0.328 38.202 38.460 0.117 0.000 1.062 10 Y HN -0.149 nan 8.280 nan 0.000 0.522 11 L N 2.092 123.398 121.223 0.138 0.000 2.312 11 L HA 0.347 4.688 4.340 0.001 0.000 0.281 11 L C -0.221 176.671 176.870 0.037 0.000 1.070 11 L CA -0.304 54.574 54.840 0.064 0.000 0.805 11 L CB 1.236 43.309 42.059 0.023 0.000 1.174 11 L HN 0.231 nan 8.230 nan 0.000 0.434 12 E N 1.847 122.054 120.200 0.013 0.000 2.390 12 E HA 0.343 4.694 4.350 0.001 0.000 0.280 12 E C -1.813 174.777 176.600 -0.017 0.000 0.992 12 E CA -0.945 55.467 56.400 0.020 0.000 0.790 12 E CB 1.215 30.938 29.700 0.038 0.000 1.248 12 E HN 0.237 nan 8.360 nan 0.000 0.447 13 Y N 0.879 121.242 120.300 0.106 0.000 2.327 13 Y HA 0.379 4.929 4.550 0.001 0.000 0.336 13 Y C 0.171 176.107 175.900 0.059 0.000 1.035 13 Y CA -0.452 57.721 58.100 0.121 0.000 1.165 13 Y CB 1.463 39.979 38.460 0.093 0.000 1.181 13 Y HN 0.240 nan 8.280 nan 0.000 0.494 14 R N 3.065 123.692 120.500 0.212 0.000 2.320 14 R HA 0.196 4.536 4.340 0.001 0.000 0.319 14 R C -1.076 175.297 176.300 0.121 0.000 0.969 14 R CA -0.624 55.487 56.100 0.019 0.000 0.857 14 R CB 0.782 30.854 30.300 -0.380 0.000 1.160 14 R HN 0.752 nan 8.270 nan 0.000 0.491 15 D N 2.342 122.797 120.400 0.091 0.000 2.699 15 D HA -0.164 4.476 4.640 0.001 0.000 0.239 15 D C 0.837 177.209 176.300 0.120 0.000 1.136 15 D CA 1.714 55.766 54.000 0.086 0.000 0.668 15 D CB -0.848 39.995 40.800 0.073 0.000 1.060 15 D HN 1.086 nan 8.370 nan 0.000 0.429 16 G N -0.566 108.316 108.800 0.137 0.000 2.155 16 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 16 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 16 G C -0.007 175.057 174.900 0.274 0.000 0.983 16 G CA 0.595 45.772 45.100 0.129 0.000 0.676 16 G HN 0.398 nan 8.290 nan 0.000 0.528 17 E N -0.545 119.875 120.200 0.367 0.000 2.171 17 E HA 0.528 4.878 4.350 0.001 0.000 0.271 17 E C -0.175 176.677 176.600 0.421 0.000 0.916 17 E CA -1.036 55.587 56.400 0.372 0.000 0.774 17 E CB 1.985 31.889 29.700 0.340 0.000 1.128 17 E HN 0.211 nan 8.360 nan 0.000 0.403 18 L N 3.586 124.912 121.223 0.172 0.000 2.367 18 L HA 0.343 4.684 4.340 0.001 0.000 0.275 18 L C -1.128 175.713 176.870 -0.048 0.000 1.129 18 L CA 0.311 55.072 54.840 -0.133 0.000 0.839 18 L CB -0.078 41.786 42.059 -0.325 0.000 1.133 18 L HN 0.363 nan 8.230 nan 0.000 0.453 19 F N 5.293 125.157 119.950 -0.142 0.000 2.546 19 F HA 0.557 5.085 4.527 0.001 0.000 0.320 19 F C -0.140 175.623 175.800 -0.061 0.000 1.076 19 F CA -0.637 57.323 58.000 -0.067 0.000 0.928 19 F CB 1.888 40.875 39.000 -0.021 0.000 1.189 19 F HN 0.298 nan 8.300 nan 0.000 0.465 20 I N 2.629 123.261 120.570 0.103 0.000 2.466 20 I HA 0.259 4.429 4.170 0.001 0.000 0.289 20 I C -0.363 175.834 176.117 0.135 0.000 1.026 20 I CA -0.264 61.094 61.300 0.096 0.000 1.078 20 I CB 1.132 39.135 38.000 0.006 0.000 1.249 20 I HN 0.740 nan 8.210 nan 0.000 0.429 21 E N 5.205 125.521 120.200 0.193 0.000 2.328 21 E HA -0.281 4.070 4.350 0.001 0.000 0.233 21 E C 0.876 177.582 176.600 0.176 0.000 1.219 21 E CA 0.828 57.339 56.400 0.185 0.000 0.717 21 E CB -1.310 28.430 29.700 0.066 0.000 1.210 21 E HN 1.216 nan 8.360 nan 0.000 0.381 22 G N -1.642 107.305 108.800 0.244 0.000 2.159 22 G HA2 -0.338 3.623 3.960 0.001 0.000 0.256 22 G HA3 -0.338 3.623 3.960 0.001 0.000 0.256 22 G C 0.266 175.422 174.900 0.427 0.000 0.977 22 G CA 0.257 45.529 45.100 0.287 0.000 0.652 22 G HN 0.337 nan 8.290 nan 0.000 0.531 23 V N 0.809 120.903 119.914 0.300 0.000 2.459 23 V HA 0.720 4.841 4.120 0.001 0.000 0.295 23 V C 0.847 176.713 176.094 -0.381 0.000 1.029 23 V CA -0.129 62.201 62.300 0.051 0.000 0.874 23 V CB 1.751 33.576 31.823 0.004 0.000 0.985 23 V HN 0.614 nan 8.190 nan 0.000 0.438 24 S N 3.793 118.985 115.700 -0.847 0.000 2.533 24 S HA 0.261 4.732 4.470 0.001 0.000 0.282 24 S C 1.058 175.343 174.600 -0.525 0.000 1.304 24 S CA -0.402 57.085 58.200 -1.189 0.000 1.063 24 S CB 0.274 62.937 63.200 -0.894 0.000 0.881 24 S HN 0.612 nan 8.310 nan 0.000 0.493 25 L N 4.616 125.584 121.223 -0.426 0.000 2.141 25 L HA -0.042 4.299 4.340 0.001 0.000 0.209 25 L C 2.602 179.287 176.870 -0.307 0.000 1.094 25 L CA 1.232 55.901 54.840 -0.285 0.000 0.763 25 L CB -0.364 41.560 42.059 -0.224 0.000 0.908 25 L HN 0.747 nan 8.230 nan 0.000 0.437 26 K N 0.609 120.845 120.400 -0.274 0.000 2.026 26 K HA -0.218 4.103 4.320 0.001 0.000 0.208 26 K C 1.883 178.335 176.600 -0.247 0.000 1.048 26 K CA 1.600 57.742 56.287 -0.241 0.000 0.929 26 K CB 0.028 32.496 32.500 -0.053 0.000 0.713 26 K HN 0.307 nan 8.250 nan 0.000 0.439 27 E N 0.593 120.667 120.200 -0.210 0.000 2.077 27 E HA -0.186 4.165 4.350 0.001 0.000 0.193 27 E C 2.132 178.643 176.600 -0.149 0.000 0.989 27 E CA 1.214 57.517 56.400 -0.161 0.000 0.800 27 E CB -0.068 29.545 29.700 -0.145 0.000 0.746 27 E HN 0.304 nan 8.360 nan 0.000 0.452 28 L N 0.560 121.702 121.223 -0.136 0.000 2.017 28 L HA -0.211 4.130 4.340 0.001 0.000 0.208 28 L C 2.617 179.463 176.870 -0.040 0.000 1.073 28 L CA 1.106 55.949 54.840 0.004 0.000 0.745 28 L CB -0.491 41.554 42.059 -0.023 0.000 0.894 28 L HN 0.159 nan 8.230 nan 0.000 0.432 29 A N -0.526 122.133 122.820 -0.269 0.000 1.908 29 A HA -0.278 4.042 4.320 0.001 0.000 0.218 29 A C 2.192 179.613 177.584 -0.270 0.000 1.181 29 A CA 1.776 53.560 52.037 -0.422 0.000 0.627 29 A CB -0.536 17.779 19.000 -1.141 0.000 0.818 29 A HN 0.494 nan 8.150 nan 0.000 0.445 30 Q N -1.169 118.489 119.800 -0.237 0.000 2.124 30 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 30 Q C 2.143 178.067 176.000 -0.125 0.000 0.977 30 Q CA 1.913 57.659 55.803 -0.095 0.000 0.850 30 Q CB -0.262 28.441 28.738 -0.059 0.000 0.901 30 Q HN 0.692 nan 8.270 nan 0.000 0.429 31 T N -0.257 114.179 114.554 -0.197 0.000 2.852 31 T HA -0.016 4.335 4.350 0.001 0.000 0.256 31 T C 0.979 175.393 174.700 -0.477 0.000 1.038 31 T CA 0.909 62.781 62.100 -0.380 0.000 1.141 31 T CB -0.055 68.485 68.868 -0.547 0.000 0.869 31 T HN 0.149 nan 8.240 nan 0.000 0.439 32 F N 0.981 120.879 119.950 -0.086 0.000 2.721 32 F HA 0.465 4.993 4.527 0.001 0.000 0.301 32 F C 1.613 177.377 175.800 -0.061 0.000 1.096 32 F CA 0.012 57.970 58.000 -0.070 0.000 1.308 32 F CB -0.119 38.837 39.000 -0.075 0.000 1.086 32 F HN 0.331 nan 8.300 nan 0.000 0.587 33 G N 0.752 109.588 108.800 0.061 0.000 2.795 33 G HA2 0.047 4.007 3.960 0.001 0.000 0.664 33 G HA3 0.047 4.007 3.960 0.001 0.000 0.664 33 G C -0.396 174.524 174.900 0.033 0.000 1.381 33 G CA -0.570 44.555 45.100 0.041 0.000 0.853 33 G HN 0.436 nan 8.290 nan 0.000 0.545 34 T N -1.177 113.403 114.554 0.043 0.000 2.906 34 T HA 0.793 5.144 4.350 0.001 0.000 0.295 34 T C -2.907 171.813 174.700 0.034 0.000 1.061 34 T CA -1.358 60.759 62.100 0.029 0.000 1.000 34 T CB 2.427 71.340 68.868 0.076 0.000 1.103 34 T HN 0.600 nan 8.240 nan 0.000 0.486 35 P HA 0.469 nan 4.420 nan 0.000 0.269 35 P C -1.203 176.072 177.300 -0.041 0.000 1.209 35 P CA -0.564 62.515 63.100 -0.036 0.000 0.776 35 P CB 0.333 32.004 31.700 -0.048 0.000 0.876 36 L N 3.285 124.433 121.223 -0.124 0.000 2.470 36 L HA 0.438 4.779 4.340 0.001 0.000 0.268 36 L C -1.664 175.078 176.870 -0.213 0.000 0.964 36 L CA -0.688 54.090 54.840 -0.104 0.000 0.839 36 L CB 1.217 43.221 42.059 -0.091 0.000 1.276 36 L HN 0.194 nan 8.230 nan 0.000 0.403 37 Y N 4.197 124.421 120.300 -0.126 0.000 2.350 37 Y HA 0.589 5.140 4.550 0.001 0.000 0.340 37 Y C -0.146 175.529 175.900 -0.375 0.000 1.006 37 Y CA -0.153 57.787 58.100 -0.267 0.000 1.166 37 Y CB 1.579 39.922 38.460 -0.196 0.000 1.168 37 Y HN 0.326 nan 8.280 nan 0.000 0.502 38 V N 5.570 125.288 119.914 -0.328 0.000 2.487 38 V HA 0.369 4.490 4.120 0.001 0.000 0.298 38 V C -1.051 174.819 176.094 -0.373 0.000 1.028 38 V CA -1.269 60.865 62.300 -0.277 0.000 0.860 38 V CB 0.960 32.666 31.823 -0.195 0.000 0.991 38 V HN 0.519 nan 8.190 nan 0.000 0.427 39 Y N 1.669 121.923 120.300 -0.076 0.000 2.429 39 Y HA 0.524 5.074 4.550 0.001 0.000 0.342 39 Y C 0.634 176.484 175.900 -0.084 0.000 1.004 39 Y CA -0.573 57.483 58.100 -0.073 0.000 1.075 39 Y CB 2.155 40.563 38.460 -0.087 0.000 1.214 39 Y HN 0.555 nan 8.280 nan 0.000 0.455 40 S N 1.258 117.006 115.700 0.080 0.000 2.430 40 S HA 0.105 4.576 4.470 0.001 0.000 0.289 40 S C 1.193 175.787 174.600 -0.010 0.000 1.143 40 S CA -0.187 58.010 58.200 -0.004 0.000 1.067 40 S CB 0.883 64.072 63.200 -0.018 0.000 0.964 40 S HN 0.833 nan 8.310 nan 0.000 0.485 41 S N 4.696 120.350 115.700 -0.077 0.000 2.368 41 S HA -0.104 4.366 4.470 0.001 0.000 0.225 41 S C 1.752 176.277 174.600 -0.126 0.000 1.030 41 S CA 1.360 59.505 58.200 -0.091 0.000 0.999 41 S CB -0.432 62.710 63.200 -0.096 0.000 0.844 41 S HN 0.858 nan 8.310 nan 0.000 0.459 42 N N 0.114 118.654 118.700 -0.267 0.000 2.331 42 N HA -0.033 4.707 4.740 0.001 0.000 0.180 42 N C 1.435 176.802 175.510 -0.239 0.000 1.019 42 N CA 0.811 53.666 53.050 -0.325 0.000 0.881 42 N CB -0.467 37.703 38.487 -0.528 0.000 0.972 42 N HN 0.495 nan 8.380 nan 0.000 0.435 43 F N 2.076 121.799 119.950 -0.377 0.000 2.102 43 F HA -0.080 4.448 4.527 0.001 0.000 0.298 43 F C 2.171 177.995 175.800 0.040 0.000 1.105 43 F CA 1.130 59.130 58.000 -0.001 0.000 1.239 43 F CB -0.237 38.811 39.000 0.080 0.000 0.991 43 F HN -0.123 nan 8.300 nan 0.000 0.474 44 I N 0.360 121.038 120.570 0.179 0.000 2.127 44 I HA -0.366 3.805 4.170 0.001 0.000 0.241 44 I C 2.339 178.463 176.117 0.012 0.000 1.075 44 I CA 1.742 63.092 61.300 0.084 0.000 1.334 44 I CB -0.577 37.429 38.000 0.010 0.000 1.040 44 I HN 0.104 nan 8.210 nan 0.000 0.405 45 K N 0.351 120.745 120.400 -0.010 0.000 2.032 45 K HA -0.250 4.071 4.320 0.001 0.000 0.209 45 K C 2.177 178.816 176.600 0.065 0.000 1.048 45 K CA 1.629 57.932 56.287 0.027 0.000 0.927 45 K CB -0.313 32.185 32.500 -0.003 0.000 0.712 45 K HN 0.304 nan 8.250 nan 0.000 0.441 46 E N 1.222 121.422 120.200 -0.000 0.000 2.085 46 E HA -0.230 4.121 4.350 0.001 0.000 0.194 46 E C 1.962 178.516 176.600 -0.078 0.000 0.994 46 E CA 1.236 57.620 56.400 -0.026 0.000 0.801 46 E CB 0.166 29.858 29.700 -0.014 0.000 0.743 46 E HN 0.153 nan 8.360 nan 0.000 0.453 47 R N -0.124 120.280 120.500 -0.160 0.000 2.075 47 R HA -0.119 4.221 4.340 0.001 0.000 0.232 47 R C 2.343 178.731 176.300 0.146 0.000 1.126 47 R CA 1.025 57.071 56.100 -0.089 0.000 0.963 47 R CB -1.267 28.951 30.300 -0.136 0.000 0.858 47 R HN 0.280 nan 8.270 nan 0.000 0.435 48 F N 2.753 122.730 119.950 0.045 0.000 2.102 48 F HA -0.155 4.373 4.527 0.001 0.000 0.298 48 F C 2.105 177.976 175.800 0.118 0.000 1.105 48 F CA 1.522 59.580 58.000 0.096 0.000 1.239 48 F CB 0.002 39.003 39.000 0.001 0.000 0.991 48 F HN -0.084 nan 8.300 nan 0.000 0.474 49 E N 0.633 120.881 120.200 0.080 0.000 2.153 49 E HA -0.163 4.188 4.350 0.001 0.000 0.194 49 E C 2.406 178.963 176.600 -0.072 0.000 0.988 49 E CA 1.001 57.392 56.400 -0.015 0.000 0.811 49 E CB -0.873 28.862 29.700 0.059 0.000 0.746 49 E HN 0.506 nan 8.360 nan 0.000 0.466 50 A N 0.423 123.202 122.820 -0.068 0.000 1.908 50 A HA -0.214 4.107 4.320 0.001 0.000 0.218 50 A C 2.037 179.523 177.584 -0.163 0.000 1.181 50 A CA 1.357 53.316 52.037 -0.130 0.000 0.627 50 A CB -0.871 18.021 19.000 -0.181 0.000 0.818 50 A HN 0.261 nan 8.150 nan 0.000 0.445 51 Y N -0.419 119.804 120.300 -0.129 0.000 2.200 51 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 51 Y C 2.755 178.602 175.900 -0.088 0.000 1.137 51 Y CA 1.733 59.781 58.100 -0.087 0.000 1.163 51 Y CB -0.154 38.176 38.460 -0.217 0.000 0.988 51 Y HN 0.189 nan 8.280 nan 0.000 0.518 52 R N 0.298 120.728 120.500 -0.116 0.000 2.096 52 R HA -0.158 4.183 4.340 0.001 0.000 0.235 52 R C 2.034 178.319 176.300 -0.025 0.000 1.127 52 R CA 1.473 57.510 56.100 -0.104 0.000 0.968 52 R CB -0.259 29.928 30.300 -0.187 0.000 0.861 52 R HN 0.366 nan 8.270 nan 0.000 0.440 53 K N 0.117 120.489 120.400 -0.047 0.000 2.097 53 K HA -0.029 4.291 4.320 0.001 0.000 0.205 53 K C 2.066 178.616 176.600 -0.084 0.000 1.050 53 K CA 1.259 57.512 56.287 -0.056 0.000 0.938 53 K CB -0.032 32.428 32.500 -0.067 0.000 0.718 53 K HN 0.107 nan 8.250 nan 0.000 0.442 54 A N 0.351 123.116 122.820 -0.093 0.000 1.970 54 A HA 0.003 4.324 4.320 0.001 0.000 0.216 54 A C 0.627 177.960 177.584 -0.418 0.000 1.170 54 A CA 0.865 52.756 52.037 -0.243 0.000 0.645 54 A CB 0.014 18.873 19.000 -0.236 0.000 0.816 54 A HN 0.211 nan 8.150 nan 0.000 0.447 55 F N -1.056 118.861 119.950 -0.055 0.000 2.584 55 F HA 0.332 4.859 4.527 0.001 0.000 0.328 55 F C -2.013 173.771 175.800 -0.027 0.000 1.407 55 F CA -1.703 56.280 58.000 -0.027 0.000 1.145 55 F CB 1.412 40.414 39.000 0.004 0.000 1.440 55 F HN 0.039 nan 8.300 nan 0.000 0.580 56 P HA -0.118 nan 4.420 nan 0.000 0.222 56 P C 0.634 177.969 177.300 0.059 0.000 1.147 56 P CA 1.415 64.541 63.100 0.042 0.000 0.790 56 P CB 0.314 32.017 31.700 0.005 0.000 0.780 57 D N -1.460 118.987 120.400 0.078 0.000 2.369 57 D HA 0.201 4.842 4.640 0.001 0.000 0.211 57 D C 0.749 177.104 176.300 0.092 0.000 1.077 57 D CA 0.045 54.090 54.000 0.074 0.000 0.842 57 D CB 0.284 41.120 40.800 0.060 0.000 0.947 57 D HN 0.087 nan 8.370 nan 0.000 0.509 58 A N 0.736 123.626 122.820 0.116 0.000 2.293 58 A HA 0.486 4.806 4.320 0.001 0.000 0.302 58 A C -0.296 177.321 177.584 0.056 0.000 1.119 58 A CA -0.528 51.564 52.037 0.091 0.000 0.823 58 A CB 0.837 19.890 19.000 0.089 0.000 1.097 58 A HN 0.162 nan 8.150 nan 0.000 0.491 59 L N 2.535 123.783 121.223 0.042 0.000 2.290 59 L HA 0.434 4.774 4.340 0.001 0.000 0.284 59 L C -0.799 176.065 176.870 -0.010 0.000 1.078 59 L CA -0.125 54.732 54.840 0.027 0.000 0.815 59 L CB 0.561 42.630 42.059 0.016 0.000 1.162 59 L HN 0.472 nan 8.230 nan 0.000 0.435 60 I N 5.607 126.186 120.570 0.016 0.000 2.307 60 I HA 0.181 4.352 4.170 0.001 0.000 0.287 60 I C -0.520 175.650 176.117 0.088 0.000 1.054 60 I CA -0.239 61.052 61.300 -0.015 0.000 1.218 60 I CB 0.381 38.313 38.000 -0.114 0.000 1.398 60 I HN 0.565 nan 8.210 nan 0.000 0.475 61 C N 7.011 126.311 119.300 -0.001 0.000 2.246 61 C HA 0.218 4.679 4.460 0.001 0.000 0.329 61 C C 0.408 175.411 174.990 0.023 0.000 1.221 61 C CA -0.697 58.324 59.018 0.006 0.000 1.697 61 C CB -0.609 27.092 27.740 -0.065 0.000 2.312 61 C HN 0.596 nan 8.230 nan 0.000 0.509 62 Y N 3.206 123.484 120.300 -0.038 0.000 2.632 62 Y HA 0.325 4.875 4.550 0.001 0.000 0.329 62 Y C 0.533 176.394 175.900 -0.067 0.000 1.174 62 Y CA -0.480 57.589 58.100 -0.053 0.000 1.469 62 Y CB 0.390 38.809 38.460 -0.068 0.000 1.242 62 Y HN 0.781 nan 8.280 nan 0.000 0.540 63 A N 6.941 129.381 122.820 -0.632 0.000 2.539 63 A HA 0.342 4.663 4.320 0.001 0.000 0.306 63 A C 0.827 177.784 177.584 -1.045 0.000 1.392 63 A CA -0.262 51.410 52.037 -0.608 0.000 1.060 63 A CB -0.535 18.293 19.000 -0.287 0.000 1.134 63 A HN 0.872 nan 8.150 nan 0.000 0.542 64 V N 3.796 123.226 119.914 -0.806 0.000 2.720 64 V HA -0.304 3.817 4.120 0.001 0.000 0.256 64 V C 2.599 178.539 176.094 -0.257 0.000 1.082 64 V CA 2.325 64.286 62.300 -0.565 0.000 1.101 64 V CB -0.897 30.809 31.823 -0.195 0.000 0.693 64 V HN 1.065 nan 8.190 nan 0.000 0.479 65 K N 1.785 122.070 120.400 -0.192 0.000 2.160 65 K HA -0.203 4.117 4.320 0.001 0.000 0.206 65 K C 2.051 178.577 176.600 -0.124 0.000 1.047 65 K CA 1.897 58.170 56.287 -0.023 0.000 0.930 65 K CB -0.616 31.935 32.500 0.084 0.000 0.720 65 K HN 0.398 nan 8.250 nan 0.000 0.450 66 A N 1.294 123.891 122.820 -0.372 0.000 2.015 66 A HA -0.087 4.234 4.320 0.001 0.000 0.219 66 A C 0.755 178.104 177.584 -0.392 0.000 1.163 66 A CA 1.021 52.596 52.037 -0.770 0.000 0.646 66 A CB -0.201 18.505 19.000 -0.490 0.000 0.806 66 A HN 0.539 nan 8.150 nan 0.000 0.448 67 N N -1.662 116.949 118.700 -0.148 0.000 2.999 67 N HA 0.125 4.866 4.740 0.001 0.000 0.244 67 N C -0.620 174.874 175.510 -0.027 0.000 1.106 67 N CA -0.368 52.587 53.050 -0.158 0.000 1.018 67 N CB 0.460 38.876 38.487 -0.119 0.000 1.600 67 N HN 0.097 nan 8.380 nan 0.000 0.621 68 F N 1.200 121.158 119.950 0.013 0.000 2.693 68 F HA 0.422 4.950 4.527 0.001 0.000 0.303 68 F C 0.822 176.595 175.800 -0.044 0.000 1.097 68 F CA -0.891 57.115 58.000 0.011 0.000 1.330 68 F CB -0.467 38.554 39.000 0.035 0.000 1.067 68 F HN 0.255 nan 8.300 nan 0.000 0.565 69 N N 4.593 123.267 118.700 -0.043 0.000 2.414 69 N HA -0.018 4.723 4.740 0.001 0.000 0.268 69 N C -1.500 173.960 175.510 -0.083 0.000 1.286 69 N CA -0.798 52.199 53.050 -0.087 0.000 0.896 69 N CB 1.061 39.359 38.487 -0.315 0.000 1.093 69 N HN 0.035 nan 8.380 nan 0.000 0.480 70 P HA -0.123 nan 4.420 nan 0.000 0.220 70 P C 0.795 177.906 177.300 -0.314 0.000 1.148 70 P CA 1.324 64.295 63.100 -0.215 0.000 0.803 70 P CB 0.084 31.610 31.700 -0.291 0.000 0.782 71 H N -0.570 118.414 119.070 -0.143 0.000 2.428 71 H HA 0.075 4.632 4.556 0.001 0.000 0.296 71 H C 2.133 177.334 175.328 -0.212 0.000 1.062 71 H CA 0.876 56.825 56.048 -0.165 0.000 1.350 71 H CB -0.469 29.194 29.762 -0.165 0.000 1.403 71 H HN 0.184 nan 8.280 nan 0.000 0.533 72 L N 0.056 121.178 121.223 -0.169 0.000 2.131 72 L HA -0.087 4.254 4.340 0.001 0.000 0.206 72 L C 2.617 179.307 176.870 -0.299 0.000 1.087 72 L CA 0.428 55.102 54.840 -0.278 0.000 0.767 72 L CB -0.296 41.521 42.059 -0.403 0.000 0.917 72 L HN 0.027 nan 8.230 nan 0.000 0.441 73 V N 0.296 120.075 119.914 -0.226 0.000 2.343 73 V HA -0.292 3.828 4.120 0.001 0.000 0.247 73 V C 2.558 178.533 176.094 -0.199 0.000 1.051 73 V CA 1.842 64.030 62.300 -0.186 0.000 1.036 73 V CB -0.562 31.232 31.823 -0.049 0.000 0.654 73 V HN 0.434 nan 8.190 nan 0.000 0.451 74 K N 0.058 120.348 120.400 -0.183 0.000 2.057 74 K HA -0.177 4.144 4.320 0.001 0.000 0.207 74 K C 2.226 178.720 176.600 -0.177 0.000 1.049 74 K CA 1.496 57.683 56.287 -0.166 0.000 0.931 74 K CB -0.236 32.177 32.500 -0.144 0.000 0.714 74 K HN 0.430 nan 8.250 nan 0.000 0.440 75 L N 1.144 122.255 121.223 -0.188 0.000 1.990 75 L HA -0.247 4.093 4.340 0.001 0.000 0.213 75 L C 2.174 178.875 176.870 -0.282 0.000 1.072 75 L CA 1.485 56.204 54.840 -0.202 0.000 0.755 75 L CB -0.220 41.719 42.059 -0.200 0.000 0.889 75 L HN 0.271 nan 8.230 nan 0.000 0.432 76 L N -0.774 120.226 121.223 -0.372 0.000 2.056 76 L HA -0.128 4.212 4.340 0.001 0.000 0.207 76 L C 2.632 179.206 176.870 -0.494 0.000 1.078 76 L CA 1.179 55.692 54.840 -0.546 0.000 0.749 76 L CB -1.194 40.505 42.059 -0.599 0.000 0.901 76 L HN 0.422 nan 8.230 nan 0.000 0.433 77 G N -0.340 108.276 108.800 -0.307 0.000 2.442 77 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 77 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 77 G C 1.407 176.194 174.900 -0.188 0.000 1.141 77 G CA 0.631 45.603 45.100 -0.215 0.000 0.763 77 G HN 0.435 nan 8.290 nan 0.000 0.554 78 E N -0.231 119.858 120.200 -0.186 0.000 2.347 78 E HA 0.082 4.432 4.350 0.001 0.000 0.196 78 E C 2.076 178.601 176.600 -0.125 0.000 1.008 78 E CA 0.078 56.398 56.400 -0.132 0.000 0.852 78 E CB -0.042 29.590 29.700 -0.113 0.000 0.783 78 E HN 0.419 nan 8.360 nan 0.000 0.505 79 L N -0.606 120.491 121.223 -0.210 0.000 2.591 79 L HA 0.192 4.532 4.340 0.001 0.000 0.228 79 L C 1.260 178.114 176.870 -0.027 0.000 1.133 79 L CA 0.316 55.070 54.840 -0.143 0.000 0.880 79 L CB 0.206 42.098 42.059 -0.279 0.000 1.033 79 L HN 0.242 nan 8.230 nan 0.000 0.450 80 G N 0.077 108.828 108.800 -0.083 0.000 2.144 80 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 80 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 80 G C 0.383 175.333 174.900 0.082 0.000 0.988 80 G CA -0.121 45.001 45.100 0.036 0.000 0.659 80 G HN 0.458 nan 8.290 nan 0.000 0.522 81 A N 0.150 122.882 122.820 -0.146 0.000 2.498 81 A HA 0.686 5.006 4.320 0.001 0.000 0.239 81 A C 1.311 178.899 177.584 0.007 0.000 1.068 81 A CA 1.218 53.225 52.037 -0.049 0.000 0.766 81 A CB 0.370 19.128 19.000 -0.403 0.000 1.003 81 A HN 1.735 nan 8.150 nan 0.000 0.497 82 G N -0.435 108.405 108.800 0.067 0.000 2.510 82 G HA2 0.632 4.593 3.960 0.001 0.000 0.280 82 G HA3 0.632 4.593 3.960 0.001 0.000 0.280 82 G C -0.145 174.757 174.900 0.004 0.000 1.386 82 G CA 0.037 45.140 45.100 0.004 0.000 1.047 82 G HN 1.774 nan 8.290 nan 0.000 0.527 83 A N -0.116 122.677 122.820 -0.045 0.000 2.375 83 A HA 0.541 4.861 4.320 0.001 0.000 0.295 83 A C -1.300 176.208 177.584 -0.126 0.000 1.066 83 A CA -0.510 51.487 52.037 -0.066 0.000 0.722 83 A CB 1.696 20.654 19.000 -0.071 0.000 1.206 83 A HN 0.565 nan 8.150 nan 0.000 0.435 84 D N 3.143 123.449 120.400 -0.157 0.000 2.347 84 D HA 0.472 5.113 4.640 0.001 0.000 0.235 84 D C -0.015 176.166 176.300 -0.199 0.000 1.149 84 D CA -0.051 53.842 54.000 -0.178 0.000 0.850 84 D CB 0.306 41.001 40.800 -0.176 0.000 1.061 84 D HN 0.576 nan 8.370 nan 0.000 0.487 85 I N 0.885 121.336 120.570 -0.199 0.000 2.648 85 I HA 0.516 4.687 4.170 0.001 0.000 0.304 85 I C 0.450 176.446 176.117 -0.202 0.000 1.009 85 I CA -1.035 60.118 61.300 -0.245 0.000 1.114 85 I CB 2.218 40.004 38.000 -0.357 0.000 1.293 85 I HN 0.181 nan 8.210 nan 0.000 0.449 86 V N 0.635 120.451 119.914 -0.163 0.000 3.330 86 V HA 0.430 4.550 4.120 0.001 0.000 0.309 86 V C 0.253 176.389 176.094 0.069 0.000 1.481 86 V CA 0.635 62.963 62.300 0.047 0.000 1.068 86 V CB -0.891 30.981 31.823 0.082 0.000 0.935 86 V HN 0.989 nan 8.190 nan 0.000 0.453 87 S N -1.426 114.142 115.700 -0.219 0.000 2.625 87 S HA 0.685 5.155 4.470 0.001 0.000 0.271 87 S C 0.882 175.340 174.600 -0.238 0.000 1.161 87 S CA 0.132 58.272 58.200 -0.100 0.000 0.820 87 S CB 0.996 64.187 63.200 -0.016 0.000 1.137 87 S HN 0.655 nan 8.310 nan 0.000 0.470 88 G N 0.362 109.127 108.800 -0.058 0.000 2.432 88 G HA2 0.128 4.088 3.960 0.001 0.000 0.219 88 G HA3 0.128 4.088 3.960 0.001 0.000 0.219 88 G C 1.232 176.104 174.900 -0.047 0.000 1.135 88 G CA 0.799 45.874 45.100 -0.041 0.000 0.767 88 G HN 1.209 nan 8.290 nan 0.000 0.550 89 G N 0.559 109.316 108.800 -0.072 0.000 2.408 89 G HA2 -0.096 3.864 3.960 0.001 0.000 0.217 89 G HA3 -0.096 3.864 3.960 0.001 0.000 0.217 89 G C 1.591 176.498 174.900 0.011 0.000 1.150 89 G CA 0.919 45.970 45.100 -0.082 0.000 0.776 89 G HN 0.523 nan 8.290 nan 0.000 0.542 90 E N -0.328 119.838 120.200 -0.057 0.000 2.106 90 E HA -0.054 4.297 4.350 0.001 0.000 0.192 90 E C 2.364 178.914 176.600 -0.084 0.000 0.984 90 E CA 0.446 56.808 56.400 -0.063 0.000 0.806 90 E CB -0.121 29.510 29.700 -0.116 0.000 0.750 90 E HN 0.343 nan 8.360 nan 0.000 0.458 91 L N 0.834 121.976 121.223 -0.135 0.000 1.989 91 L HA -0.238 4.103 4.340 0.001 0.000 0.211 91 L C 2.359 179.216 176.870 -0.022 0.000 1.071 91 L CA 1.859 56.629 54.840 -0.117 0.000 0.749 91 L CB -0.855 41.125 42.059 -0.132 0.000 0.890 91 L HN 0.175 nan 8.230 nan 0.000 0.431 92 Y N -0.747 119.492 120.300 -0.102 0.000 2.114 92 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 92 Y C 2.298 178.150 175.900 -0.080 0.000 1.165 92 Y CA 2.208 60.261 58.100 -0.078 0.000 1.148 92 Y CB -0.476 37.941 38.460 -0.072 0.000 0.972 92 Y HN 0.268 nan 8.280 nan 0.000 0.504 93 L N 0.813 122.023 121.223 -0.022 0.000 2.017 93 L HA -0.105 4.236 4.340 0.001 0.000 0.208 93 L C 2.686 179.461 176.870 -0.159 0.000 1.073 93 L CA 2.113 56.876 54.840 -0.129 0.000 0.745 93 L CB -1.422 40.666 42.059 0.048 0.000 0.894 93 L HN 0.389 nan 8.230 nan 0.000 0.432 94 A N -0.834 121.923 122.820 -0.105 0.000 1.883 94 A HA -0.267 4.054 4.320 0.001 0.000 0.217 94 A C 2.332 179.838 177.584 -0.131 0.000 1.186 94 A CA 2.085 54.059 52.037 -0.104 0.000 0.624 94 A CB -0.528 18.414 19.000 -0.096 0.000 0.822 94 A HN 0.462 nan 8.150 nan 0.000 0.444 95 K N -0.441 119.873 120.400 -0.144 0.000 2.032 95 K HA -0.186 4.135 4.320 0.001 0.000 0.209 95 K C 2.249 178.738 176.600 -0.186 0.000 1.048 95 K CA 1.716 57.916 56.287 -0.144 0.000 0.927 95 K CB -0.187 32.238 32.500 -0.125 0.000 0.712 95 K HN 0.509 nan 8.250 nan 0.000 0.441 96 K N 0.792 121.021 120.400 -0.285 0.000 2.063 96 K HA -0.148 4.172 4.320 0.001 0.000 0.208 96 K C 1.901 178.368 176.600 -0.222 0.000 1.048 96 K CA 1.442 57.543 56.287 -0.311 0.000 0.928 96 K CB -0.103 32.100 32.500 -0.495 0.000 0.713 96 K HN 0.154 nan 8.250 nan 0.000 0.442 97 A N -0.016 122.685 122.820 -0.199 0.000 2.209 97 A HA 0.113 4.433 4.320 0.001 0.000 0.212 97 A C 1.370 178.874 177.584 -0.133 0.000 1.158 97 A CA 1.122 53.061 52.037 -0.164 0.000 0.742 97 A CB -0.469 18.442 19.000 -0.149 0.000 0.790 97 A HN 0.611 nan 8.150 nan 0.000 0.472 98 G N -1.060 107.665 108.800 -0.123 0.000 2.132 98 G HA2 -0.209 3.751 3.960 0.001 0.000 0.234 98 G HA3 -0.209 3.751 3.960 0.001 0.000 0.234 98 G C 0.079 174.926 174.900 -0.088 0.000 0.989 98 G CA 0.122 45.163 45.100 -0.098 0.000 0.676 98 G HN 0.480 nan 8.290 nan 0.000 0.522 99 I N 2.969 123.484 120.570 -0.093 0.000 2.452 99 I HA 0.217 4.388 4.170 0.001 0.000 0.287 99 I C -1.179 174.895 176.117 -0.073 0.000 1.079 99 I CA -1.786 59.466 61.300 -0.080 0.000 1.387 99 I CB 0.789 38.741 38.000 -0.080 0.000 1.404 99 I HN -0.015 nan 8.210 nan 0.000 0.522 100 P HA 0.194 nan 4.420 nan 0.000 0.274 100 P C -2.332 174.931 177.300 -0.061 0.000 1.231 100 P CA -1.621 61.448 63.100 -0.053 0.000 0.790 100 P CB 0.301 31.979 31.700 -0.038 0.000 0.951 101 P HA -0.184 nan 4.420 nan 0.000 0.217 101 P C 1.366 178.616 177.300 -0.083 0.000 1.148 101 P CA 1.542 64.600 63.100 -0.071 0.000 0.828 101 P CB -0.194 31.477 31.700 -0.049 0.000 0.783 102 E N 0.178 120.341 120.200 -0.061 0.000 2.472 102 E HA -0.149 4.202 4.350 0.001 0.000 0.200 102 E C 1.085 177.630 176.600 -0.092 0.000 1.046 102 E CA 0.854 57.214 56.400 -0.066 0.000 0.871 102 E CB -0.422 29.263 29.700 -0.025 0.000 0.806 102 E HN 0.330 nan 8.360 nan 0.000 0.533 103 R N 0.613 121.061 120.500 -0.087 0.000 2.546 103 R HA 0.413 4.753 4.340 0.001 0.000 0.320 103 R C 0.136 176.368 176.300 -0.113 0.000 1.021 103 R CA -0.134 55.912 56.100 -0.090 0.000 1.088 103 R CB 0.640 30.910 30.300 -0.049 0.000 1.278 103 R HN 0.122 nan 8.270 nan 0.000 0.557 104 I N 2.085 122.571 120.570 -0.140 0.000 2.354 104 I HA 0.237 4.407 4.170 0.001 0.000 0.292 104 I C 0.064 176.056 176.117 -0.208 0.000 0.989 104 I CA -1.165 60.038 61.300 -0.162 0.000 1.188 104 I CB 1.920 39.826 38.000 -0.157 0.000 1.342 104 I HN -0.227 nan 8.210 nan 0.000 0.457 105 V N 3.923 123.715 119.914 -0.203 0.000 2.628 105 V HA 0.502 4.623 4.120 0.001 0.000 0.306 105 V C -1.319 174.684 176.094 -0.151 0.000 1.045 105 V CA -0.706 61.465 62.300 -0.216 0.000 0.905 105 V CB 1.818 33.507 31.823 -0.223 0.000 0.997 105 V HN 0.716 nan 8.190 nan 0.000 0.436 106 Y N 3.570 123.695 120.300 -0.293 0.000 2.376 106 Y HA 0.781 5.331 4.550 0.001 0.000 0.326 106 Y C 0.271 176.119 175.900 -0.087 0.000 0.970 106 Y CA -0.530 57.459 58.100 -0.185 0.000 1.248 106 Y CB 1.220 39.551 38.460 -0.216 0.000 1.117 106 Y HN 1.157 nan 8.280 nan 0.000 0.476 107 A N 3.922 126.897 122.820 0.259 0.000 2.284 107 A HA 0.939 5.259 4.320 0.001 0.000 0.317 107 A C 0.378 178.090 177.584 0.213 0.000 1.120 107 A CA -0.012 52.097 52.037 0.119 0.000 0.900 107 A CB 0.550 19.531 19.000 -0.032 0.000 1.319 107 A HN 1.374 nan 8.150 nan 0.000 0.494 108 G N -2.489 106.418 108.800 0.179 0.000 2.728 108 G HA2 0.142 4.103 3.960 0.001 0.000 0.294 108 G HA3 0.142 4.103 3.960 0.001 0.000 0.294 108 G C 0.437 175.478 174.900 0.234 0.000 1.342 108 G CA 0.424 45.693 45.100 0.281 0.000 0.866 108 G HN 2.145 nan 8.290 nan 0.000 0.534 109 V N -2.405 117.658 119.914 0.249 0.000 3.621 109 V HA 0.611 4.731 4.120 0.001 0.000 0.285 109 V C 1.557 177.700 176.094 0.083 0.000 1.346 109 V CA 1.421 63.783 62.300 0.104 0.000 1.104 109 V CB 0.396 32.228 31.823 0.015 0.000 0.913 109 V HN 2.110 nan 8.190 nan 0.000 0.432 110 G N 1.530 110.418 108.800 0.146 0.000 3.101 110 G HA2 0.379 4.339 3.960 0.001 0.000 0.272 110 G HA3 0.379 4.339 3.960 0.001 0.000 0.272 110 G C 0.096 175.100 174.900 0.174 0.000 0.801 110 G CA -0.365 44.822 45.100 0.146 0.000 1.978 110 G HN 0.562 nan 8.290 nan 0.000 0.591 111 K N 1.960 122.405 120.400 0.075 0.000 2.752 111 K HA 0.182 4.502 4.320 0.001 0.000 0.199 111 K C 0.369 176.974 176.600 0.008 0.000 1.069 111 K CA -0.492 55.807 56.287 0.020 0.000 1.033 111 K CB 1.094 33.502 32.500 -0.153 0.000 1.229 111 K HN 0.469 nan 8.250 nan 0.000 0.572 112 T N -2.145 112.438 114.554 0.048 0.000 2.766 112 T HA 0.047 4.397 4.350 0.001 0.000 0.295 112 T C 1.381 176.091 174.700 0.017 0.000 1.024 112 T CA -0.369 61.746 62.100 0.025 0.000 1.018 112 T CB 1.300 70.187 68.868 0.032 0.000 1.002 112 T HN 0.434 nan 8.240 nan 0.000 0.532 113 E N 0.631 120.833 120.200 0.003 0.000 2.058 113 E HA -0.178 4.172 4.350 0.001 0.000 0.194 113 E C 2.123 178.734 176.600 0.019 0.000 0.997 113 E CA 1.775 58.174 56.400 -0.002 0.000 0.801 113 E CB -0.239 29.458 29.700 -0.006 0.000 0.746 113 E HN 0.792 nan 8.360 nan 0.000 0.450 114 K N 0.154 120.571 120.400 0.029 0.000 2.026 114 K HA -0.185 4.135 4.320 0.001 0.000 0.208 114 K C 2.088 178.733 176.600 0.074 0.000 1.048 114 K CA 1.756 58.067 56.287 0.040 0.000 0.929 114 K CB -0.068 32.449 32.500 0.029 0.000 0.713 114 K HN 0.153 nan 8.250 nan 0.000 0.439 115 E N 0.460 120.720 120.200 0.101 0.000 2.051 115 E HA -0.199 4.151 4.350 0.001 0.000 0.192 115 E C 2.084 178.841 176.600 0.261 0.000 0.991 115 E CA 1.442 57.953 56.400 0.184 0.000 0.799 115 E CB -0.096 29.750 29.700 0.244 0.000 0.748 115 E HN 0.287 nan 8.360 nan 0.000 0.449 116 L N 0.626 121.952 121.223 0.172 0.000 2.046 116 L HA -0.183 4.158 4.340 0.001 0.000 0.208 116 L C 2.590 179.535 176.870 0.125 0.000 1.077 116 L CA 1.205 56.117 54.840 0.122 0.000 0.747 116 L CB -0.629 41.385 42.059 -0.077 0.000 0.896 116 L HN 0.194 nan 8.230 nan 0.000 0.432 117 T N -0.882 113.720 114.554 0.080 0.000 2.684 117 T HA -0.196 4.154 4.350 0.001 0.000 0.267 117 T C 1.483 176.247 174.700 0.107 0.000 1.036 117 T CA 1.584 63.726 62.100 0.070 0.000 1.148 117 T CB -0.267 68.627 68.868 0.043 0.000 0.863 117 T HN 0.319 nan 8.240 nan 0.000 0.436 118 D N 1.207 121.678 120.400 0.118 0.000 2.123 118 D HA -0.048 4.593 4.640 0.001 0.000 0.196 118 D C 2.340 178.728 176.300 0.147 0.000 0.992 118 D CA 1.347 55.415 54.000 0.113 0.000 0.833 118 D CB -0.407 40.453 40.800 0.100 0.000 0.954 118 D HN 0.422 nan 8.370 nan 0.000 0.455 119 A N 0.538 123.503 122.820 0.242 0.000 1.897 119 A HA -0.088 4.233 4.320 0.001 0.000 0.215 119 A C 2.567 180.348 177.584 0.328 0.000 1.181 119 A CA 0.998 53.208 52.037 0.288 0.000 0.620 119 A CB -0.684 18.633 19.000 0.529 0.000 0.821 119 A HN 0.126 nan 8.150 nan 0.000 0.443 120 V N 0.616 120.789 119.914 0.431 0.000 2.255 120 V HA -0.272 3.849 4.120 0.001 0.000 0.247 120 V C 2.387 178.585 176.094 0.173 0.000 1.051 120 V CA 2.507 65.004 62.300 0.330 0.000 1.018 120 V CB -0.843 31.084 31.823 0.173 0.000 0.641 120 V HN 0.615 nan 8.190 nan 0.000 0.445 121 D N 0.073 120.549 120.400 0.126 0.000 2.149 121 D HA -0.142 4.498 4.640 0.001 0.000 0.198 121 D C 2.242 178.582 176.300 0.067 0.000 0.990 121 D CA 1.606 55.655 54.000 0.081 0.000 0.839 121 D CB -0.100 40.739 40.800 0.065 0.000 0.948 121 D HN 0.402 nan 8.370 nan 0.000 0.460 122 S N -0.038 115.705 115.700 0.071 0.000 2.515 122 S HA -0.062 4.409 4.470 0.001 0.000 0.231 122 S C 0.138 174.753 174.600 0.024 0.000 0.987 122 S CA 0.366 58.588 58.200 0.037 0.000 0.936 122 S CB -0.076 63.137 63.200 0.022 0.000 0.766 122 S HN 0.281 nan 8.310 nan 0.000 0.528 123 E N 0.843 121.072 120.200 0.049 0.000 2.271 123 E HA -0.202 4.149 4.350 0.001 0.000 0.223 123 E C 0.050 176.641 176.600 -0.015 0.000 1.223 123 E CA 0.489 56.911 56.400 0.038 0.000 0.704 123 E CB -2.258 27.462 29.700 0.033 0.000 1.194 123 E HN 0.754 nan 8.360 nan 0.000 0.375 124 I N -3.144 117.384 120.570 -0.069 0.000 3.112 124 I HA -0.023 4.147 4.170 0.001 0.000 0.284 124 I C 1.963 177.977 176.117 -0.171 0.000 1.227 124 I CA -0.579 60.622 61.300 -0.166 0.000 1.369 124 I CB 0.367 38.185 38.000 -0.303 0.000 1.376 124 I HN 0.048 nan 8.210 nan 0.000 0.608 125 L N 3.097 124.202 121.223 -0.195 0.000 2.012 125 L HA 0.094 4.434 4.340 0.001 0.000 0.210 125 L C 0.699 177.452 176.870 -0.196 0.000 1.073 125 L CA 1.949 56.664 54.840 -0.208 0.000 0.748 125 L CB -0.127 41.751 42.059 -0.301 0.000 0.891 125 L HN 0.862 nan 8.230 nan 0.000 0.431 126 M N -2.199 117.248 119.600 -0.255 0.000 2.373 126 M HA 0.272 4.752 4.480 0.001 0.000 0.290 126 M C -1.816 174.328 176.300 -0.259 0.000 1.143 126 M CA -0.412 54.792 55.300 -0.160 0.000 0.949 126 M CB 1.477 33.990 32.600 -0.145 0.000 1.756 126 M HN -0.153 nan 8.290 nan 0.000 0.494 127 F N 3.129 123.072 119.950 -0.013 0.000 2.411 127 F HA 0.412 4.940 4.527 0.001 0.000 0.350 127 F C 0.469 176.238 175.800 -0.051 0.000 1.114 127 F CA -0.490 57.488 58.000 -0.037 0.000 1.135 127 F CB 0.841 39.797 39.000 -0.074 0.000 1.120 127 F HN 0.444 nan 8.300 nan 0.000 0.495 128 N N 3.298 122.037 118.700 0.064 0.000 2.469 128 N HA 0.184 4.924 4.740 0.001 0.000 0.239 128 N C -0.657 174.902 175.510 0.082 0.000 1.053 128 N CA -0.099 52.962 53.050 0.018 0.000 0.937 128 N CB 1.233 39.579 38.487 -0.234 0.000 1.163 128 N HN 0.223 nan 8.380 nan 0.000 0.509 129 V N 2.222 122.183 119.914 0.077 0.000 2.583 129 V HA 0.095 4.215 4.120 0.001 0.000 0.287 129 V C 1.326 177.447 176.094 0.045 0.000 1.051 129 V CA -0.040 62.279 62.300 0.033 0.000 1.010 129 V CB 1.496 33.310 31.823 -0.014 0.000 0.988 129 V HN 0.517 nan 8.190 nan 0.000 0.478 130 E N 2.022 122.243 120.200 0.035 0.000 2.526 130 E HA 0.173 4.523 4.350 0.001 0.000 0.208 130 E C 0.257 176.861 176.600 0.007 0.000 0.997 130 E CA 0.248 56.684 56.400 0.061 0.000 0.961 130 E CB 1.096 30.862 29.700 0.110 0.000 1.030 130 E HN 0.796 nan 8.360 nan 0.000 0.483 131 S N -1.022 114.661 115.700 -0.029 0.000 2.552 131 S HA 0.383 4.853 4.470 0.001 0.000 0.272 131 S C 0.348 174.901 174.600 -0.078 0.000 1.150 131 S CA -0.867 57.299 58.200 -0.057 0.000 0.849 131 S CB 2.601 65.765 63.200 -0.060 0.000 1.113 131 S HN 0.000 nan 8.310 nan 0.000 0.458 132 R N 0.730 121.160 120.500 -0.116 0.000 2.081 132 R HA -0.131 4.209 4.340 0.001 0.000 0.235 132 R C 2.235 178.471 176.300 -0.105 0.000 1.131 132 R CA 2.070 58.070 56.100 -0.168 0.000 0.960 132 R CB -0.505 29.593 30.300 -0.336 0.000 0.856 132 R HN 0.843 nan 8.270 nan 0.000 0.436 133 Q N 0.371 120.114 119.800 -0.095 0.000 2.135 133 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 133 Q C 1.911 177.881 176.000 -0.050 0.000 0.981 133 Q CA 2.101 57.868 55.803 -0.060 0.000 0.856 133 Q CB -0.032 28.671 28.738 -0.060 0.000 0.902 133 Q HN 0.468 nan 8.270 nan 0.000 0.425 134 E N -0.087 120.074 120.200 -0.066 0.000 2.110 134 E HA -0.213 4.138 4.350 0.001 0.000 0.193 134 E C 1.966 178.512 176.600 -0.091 0.000 0.988 134 E CA 1.035 57.381 56.400 -0.090 0.000 0.804 134 E CB -0.105 29.538 29.700 -0.095 0.000 0.745 134 E HN 0.435 nan 8.360 nan 0.000 0.458 135 L N 1.118 122.316 121.223 -0.042 0.000 2.012 135 L HA -0.243 4.098 4.340 0.001 0.000 0.210 135 L C 2.304 179.184 176.870 0.016 0.000 1.073 135 L CA 1.486 56.327 54.840 0.002 0.000 0.748 135 L CB -0.494 41.630 42.059 0.108 0.000 0.891 135 L HN 0.149 nan 8.230 nan 0.000 0.431 136 D N -0.332 120.105 120.400 0.061 0.000 2.117 136 D HA -0.151 4.489 4.640 0.001 0.000 0.197 136 D C 2.337 178.627 176.300 -0.017 0.000 0.987 136 D CA 1.243 55.273 54.000 0.049 0.000 0.829 136 D CB -0.248 40.596 40.800 0.074 0.000 0.961 136 D HN 0.131 nan 8.370 nan 0.000 0.460 137 V N 1.204 121.089 119.914 -0.047 0.000 2.295 137 V HA -0.209 3.912 4.120 0.001 0.000 0.246 137 V C 2.719 178.745 176.094 -0.114 0.000 1.049 137 V CA 1.124 63.379 62.300 -0.075 0.000 1.024 137 V CB -0.492 31.279 31.823 -0.087 0.000 0.648 137 V HN 0.170 nan 8.190 nan 0.000 0.447 138 L N 0.252 121.372 121.223 -0.171 0.000 2.083 138 L HA -0.215 4.126 4.340 0.001 0.000 0.209 138 L C 2.443 179.221 176.870 -0.154 0.000 1.083 138 L CA 2.033 56.721 54.840 -0.252 0.000 0.752 138 L CB -0.677 41.151 42.059 -0.385 0.000 0.899 138 L HN 0.448 nan 8.230 nan 0.000 0.433 139 N N 0.085 118.728 118.700 -0.096 0.000 2.120 139 N HA -0.260 4.480 4.740 0.001 0.000 0.188 139 N C 1.805 177.288 175.510 -0.045 0.000 1.024 139 N CA 1.547 54.563 53.050 -0.056 0.000 0.852 139 N CB 0.029 38.493 38.487 -0.038 0.000 1.003 139 N HN 0.310 nan 8.380 nan 0.000 0.424 140 E N -0.102 120.071 120.200 -0.045 0.000 2.051 140 E HA -0.144 4.207 4.350 0.001 0.000 0.192 140 E C 1.991 178.571 176.600 -0.034 0.000 0.991 140 E CA 1.142 57.522 56.400 -0.033 0.000 0.799 140 E CB -0.148 29.534 29.700 -0.029 0.000 0.748 140 E HN 0.443 nan 8.360 nan 0.000 0.449 141 I N 1.035 121.575 120.570 -0.050 0.000 2.163 141 I HA -0.282 3.888 4.170 0.001 0.000 0.243 141 I C 2.619 178.720 176.117 -0.027 0.000 1.085 141 I CA 1.137 62.412 61.300 -0.042 0.000 1.347 141 I CB -0.362 37.597 38.000 -0.067 0.000 1.044 141 I HN 0.199 nan 8.210 nan 0.000 0.408 142 A N 0.874 123.671 122.820 -0.038 0.000 1.902 142 A HA -0.134 4.187 4.320 0.001 0.000 0.217 142 A C 2.441 180.025 177.584 -0.001 0.000 1.181 142 A CA 1.889 53.920 52.037 -0.010 0.000 0.623 142 A CB -1.460 17.533 19.000 -0.011 0.000 0.818 142 A HN 0.472 nan 8.150 nan 0.000 0.443 143 G N -0.117 108.677 108.800 -0.009 0.000 2.440 143 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 143 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 143 G C 1.613 176.512 174.900 -0.001 0.000 1.154 143 G CA 1.515 46.612 45.100 -0.005 0.000 0.767 143 G HN 0.573 nan 8.290 nan 0.000 0.552 144 K N 0.179 120.577 120.400 -0.003 0.000 2.283 144 K HA 0.169 4.490 4.320 0.001 0.000 0.202 144 K C 2.084 178.688 176.600 0.006 0.000 1.048 144 K CA 0.672 56.959 56.287 0.000 0.000 0.948 144 K CB -0.305 32.193 32.500 -0.002 0.000 0.742 144 K HN 0.364 nan 8.250 nan 0.000 0.458 145 L N -0.927 120.302 121.223 0.010 0.000 2.585 145 L HA 0.265 4.606 4.340 0.001 0.000 0.226 145 L C 0.918 177.799 176.870 0.019 0.000 1.113 145 L CA 0.255 55.105 54.840 0.017 0.000 0.876 145 L CB 0.057 42.131 42.059 0.026 0.000 1.072 145 L HN 0.449 nan 8.230 nan 0.000 0.468 146 G N 1.187 109.996 108.800 0.015 0.000 2.221 146 G HA2 -0.287 3.674 3.960 0.001 0.000 0.265 146 G HA3 -0.287 3.674 3.960 0.001 0.000 0.265 146 G C 0.125 175.038 174.900 0.023 0.000 1.041 146 G CA 0.440 45.549 45.100 0.016 0.000 0.807 146 G HN 0.385 nan 8.290 nan 0.000 0.502 147 K N -0.895 119.521 120.400 0.027 0.000 2.346 147 K HA 0.669 4.990 4.320 0.001 0.000 0.238 147 K C -0.165 176.460 176.600 0.042 0.000 1.039 147 K CA -1.117 55.193 56.287 0.039 0.000 0.861 147 K CB 1.240 33.771 32.500 0.051 0.000 1.278 147 K HN -0.048 nan 8.250 nan 0.000 0.460 148 K N 0.814 121.249 120.400 0.057 0.000 2.138 148 K HA 0.479 4.799 4.320 0.001 0.000 0.263 148 K C -0.927 175.733 176.600 0.100 0.000 0.965 148 K CA -0.618 55.708 56.287 0.066 0.000 0.868 148 K CB 1.914 34.456 32.500 0.070 0.000 1.083 148 K HN 0.716 nan 8.250 nan 0.000 0.443 149 A N 3.709 126.587 122.820 0.097 0.000 2.260 149 A HA 0.433 4.753 4.320 0.001 0.000 0.314 149 A C -0.192 177.510 177.584 0.197 0.000 1.257 149 A CA -0.669 51.470 52.037 0.170 0.000 0.871 149 A CB 0.360 19.361 19.000 0.002 0.000 1.166 149 A HN 0.625 nan 8.150 nan 0.000 0.522 150 R N 1.201 121.863 120.500 0.269 0.000 2.298 150 R HA 0.463 4.803 4.340 0.001 0.000 0.310 150 R C -0.442 176.021 176.300 0.272 0.000 1.068 150 R CA -0.077 56.157 56.100 0.225 0.000 0.957 150 R CB 0.668 31.070 30.300 0.170 0.000 1.003 150 R HN 0.773 nan 8.270 nan 0.000 0.454 151 I N -0.835 119.864 120.570 0.215 0.000 2.785 151 I HA 0.819 4.990 4.170 0.001 0.000 0.302 151 I C -0.942 175.284 176.117 0.182 0.000 1.069 151 I CA -0.806 60.608 61.300 0.191 0.000 1.045 151 I CB 2.499 40.568 38.000 0.115 0.000 1.236 151 I HN 0.551 nan 8.210 nan 0.000 0.429 152 A N 5.187 128.097 122.820 0.149 0.000 2.401 152 A HA 0.839 5.159 4.320 0.001 0.000 0.310 152 A C -0.836 176.787 177.584 0.064 0.000 1.075 152 A CA -0.664 51.476 52.037 0.171 0.000 0.746 152 A CB 1.122 20.244 19.000 0.202 0.000 1.277 152 A HN 0.637 nan 8.150 nan 0.000 0.425 153 I N 1.422 121.975 120.570 -0.029 0.000 2.365 153 I HA 0.296 4.467 4.170 0.001 0.000 0.291 153 I C 0.841 177.025 176.117 0.111 0.000 1.004 153 I CA -0.131 61.108 61.300 -0.103 0.000 1.311 153 I CB 1.135 38.860 38.000 -0.458 0.000 1.401 153 I HN 0.809 nan 8.210 nan 0.000 0.491 154 R N 6.153 126.730 120.500 0.129 0.000 2.248 154 R HA 0.448 4.789 4.340 0.001 0.000 0.328 154 R C -0.828 175.528 176.300 0.092 0.000 1.067 154 R CA -0.308 55.894 56.100 0.170 0.000 0.924 154 R CB 0.614 31.060 30.300 0.243 0.000 1.013 154 R HN 0.555 nan 8.270 nan 0.000 0.454 155 V N 1.966 121.921 119.914 0.068 0.000 2.667 155 V HA 0.524 4.645 4.120 0.001 0.000 0.308 155 V C -0.810 175.293 176.094 0.015 0.000 1.048 155 V CA -1.169 61.165 62.300 0.057 0.000 0.928 155 V CB 2.108 33.985 31.823 0.091 0.000 1.004 155 V HN 0.691 nan 8.190 nan 0.000 0.444 156 N N 4.281 122.992 118.700 0.019 0.000 2.546 156 N HA 0.514 5.254 4.740 0.001 0.000 0.238 156 N C -2.651 172.856 175.510 -0.005 0.000 0.984 156 N CA -1.230 51.819 53.050 -0.001 0.000 0.935 156 N CB 1.347 39.842 38.487 0.013 0.000 1.122 156 N HN 0.558 nan 8.380 nan 0.000 0.510 175 K N 0.507 120.765 120.400 -0.236 0.000 2.439 175 K HA 0.146 4.467 4.320 0.001 0.000 0.197 175 K C -0.229 176.146 176.600 -0.374 0.000 1.041 175 K CA 0.390 56.457 56.287 -0.367 0.000 0.970 175 K CB -0.300 31.891 32.500 -0.515 0.000 0.773 175 K HN 0.317 nan 8.250 nan 0.000 0.479 176 F N 1.855 121.816 119.950 0.018 0.000 2.379 176 F HA 0.456 4.983 4.527 0.001 0.000 0.332 176 F C 1.323 177.135 175.800 0.020 0.000 1.096 176 F CA 0.353 58.369 58.000 0.028 0.000 1.105 176 F CB 1.038 40.066 39.000 0.048 0.000 1.189 176 F HN 0.317 nan 8.300 nan 0.000 0.515 177 G N 0.436 109.379 108.800 0.239 0.000 2.806 177 G HA2 0.001 3.962 3.960 0.001 0.000 0.236 177 G HA3 0.001 3.962 3.960 0.001 0.000 0.236 177 G C -1.570 173.373 174.900 0.071 0.000 1.387 177 G CA -0.399 44.782 45.100 0.135 0.000 0.884 177 G HN 1.038 nan 8.290 nan 0.000 0.560 178 V N 0.064 120.008 119.914 0.050 0.000 2.789 178 V HA 0.600 4.721 4.120 0.001 0.000 0.311 178 V C 0.033 176.145 176.094 0.031 0.000 1.073 178 V CA -0.128 62.189 62.300 0.028 0.000 0.921 178 V CB 1.785 33.615 31.823 0.011 0.000 1.009 178 V HN 1.167 nan 8.190 nan 0.000 0.426 179 D N 3.916 124.329 120.400 0.023 0.000 2.586 179 D HA -0.081 4.559 4.640 0.001 0.000 0.234 179 D C 1.168 177.487 176.300 0.031 0.000 1.132 179 D CA 0.735 54.748 54.000 0.022 0.000 0.860 179 D CB 0.731 41.540 40.800 0.015 0.000 1.159 179 D HN 0.632 nan 8.370 nan 0.000 0.490 180 I N 3.896 124.485 120.570 0.032 0.000 2.530 180 I HA -0.241 3.929 4.170 0.001 0.000 0.257 180 I C 1.963 178.107 176.117 0.044 0.000 1.179 180 I CA 0.966 62.292 61.300 0.045 0.000 1.440 180 I CB 0.137 38.159 38.000 0.036 0.000 1.087 180 I HN 0.360 nan 8.210 nan 0.000 0.440 181 R N 0.318 120.837 120.500 0.033 0.000 2.276 181 R HA -0.009 4.331 4.340 0.001 0.000 0.203 181 R C 0.728 177.049 176.300 0.035 0.000 1.017 181 R CA 0.612 56.730 56.100 0.030 0.000 1.010 181 R CB 0.138 30.451 30.300 0.022 0.000 0.900 181 R HN 0.360 nan 8.270 nan 0.000 0.469 182 E N -0.683 119.539 120.200 0.037 0.000 2.603 182 E HA 0.175 4.525 4.350 0.001 0.000 0.211 182 E C 0.759 177.390 176.600 0.052 0.000 0.995 182 E CA 0.077 56.499 56.400 0.037 0.000 0.990 182 E CB 1.088 30.800 29.700 0.020 0.000 1.036 182 E HN 0.204 nan 8.360 nan 0.000 0.475 183 A N 1.071 123.937 122.820 0.077 0.000 1.898 183 A HA -0.134 4.186 4.320 0.001 0.000 0.214 183 A C 2.122 179.828 177.584 0.204 0.000 1.183 183 A CA 0.843 52.956 52.037 0.127 0.000 0.622 183 A CB -0.206 18.895 19.000 0.168 0.000 0.824 183 A HN 0.096 nan 8.150 nan 0.000 0.444 184 Q N -0.416 119.478 119.800 0.157 0.000 2.197 184 Q HA -0.253 4.087 4.340 0.001 0.000 0.207 184 Q C 2.083 178.182 176.000 0.164 0.000 0.984 184 Q CA 1.874 57.764 55.803 0.145 0.000 0.869 184 Q CB -0.213 28.573 28.738 0.080 0.000 0.906 184 Q HN 0.729 nan 8.270 nan 0.000 0.426 185 K N 0.634 121.109 120.400 0.124 0.000 2.057 185 K HA -0.185 4.136 4.320 0.001 0.000 0.207 185 K C 1.838 178.514 176.600 0.128 0.000 1.049 185 K CA 1.240 57.597 56.287 0.116 0.000 0.931 185 K CB 0.208 32.750 32.500 0.070 0.000 0.714 185 K HN 0.045 nan 8.250 nan 0.000 0.440 186 E N -0.170 120.074 120.200 0.075 0.000 2.072 186 E HA -0.176 4.174 4.350 0.001 0.000 0.191 186 E C 2.013 178.616 176.600 0.005 0.000 0.985 186 E CA 1.246 57.654 56.400 0.012 0.000 0.801 186 E CB -0.373 29.265 29.700 -0.104 0.000 0.750 186 E HN 0.450 nan 8.360 nan 0.000 0.452 187 Y N 1.677 121.978 120.300 0.002 0.000 2.181 187 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 187 Y C 2.468 178.440 175.900 0.121 0.000 1.146 187 Y CA 1.290 59.329 58.100 -0.101 0.000 1.164 187 Y CB 0.064 38.221 38.460 -0.504 0.000 0.982 187 Y HN 0.012 nan 8.280 nan 0.000 0.515 188 E N -0.845 119.561 120.200 0.343 0.000 2.077 188 E HA -0.251 4.100 4.350 0.001 0.000 0.193 188 E C 1.981 178.734 176.600 0.255 0.000 0.989 188 E CA 1.280 57.898 56.400 0.363 0.000 0.800 188 E CB -0.785 29.079 29.700 0.273 0.000 0.746 188 E HN 0.603 nan 8.360 nan 0.000 0.452 189 Y N 1.405 121.770 120.300 0.108 0.000 2.145 189 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 189 Y C 2.329 178.266 175.900 0.060 0.000 1.145 189 Y CA 1.735 59.872 58.100 0.061 0.000 1.148 189 Y CB -0.361 38.112 38.460 0.022 0.000 0.981 189 Y HN 0.014 nan 8.280 nan 0.000 0.507 190 A N -0.178 122.735 122.820 0.156 0.000 1.940 190 A HA -0.237 4.084 4.320 0.001 0.000 0.219 190 A C 2.425 180.046 177.584 0.061 0.000 1.176 190 A CA 2.204 54.285 52.037 0.074 0.000 0.631 190 A CB -1.455 17.587 19.000 0.070 0.000 0.814 190 A HN 0.625 nan 8.150 nan 0.000 0.446 191 S N -0.045 115.759 115.700 0.174 0.000 2.440 191 S HA -0.179 4.292 4.470 0.001 0.000 0.238 191 S C 1.577 176.189 174.600 0.019 0.000 1.010 191 S CA 1.600 59.899 58.200 0.166 0.000 0.972 191 S CB -0.389 62.959 63.200 0.246 0.000 0.774 191 S HN 0.652 nan 8.310 nan 0.000 0.501 192 K N 0.347 120.705 120.400 -0.070 0.000 2.400 192 K HA 0.282 4.602 4.320 0.001 0.000 0.194 192 K C -0.094 176.421 176.600 -0.142 0.000 1.033 192 K CA 0.125 56.335 56.287 -0.128 0.000 1.021 192 K CB -0.073 32.304 32.500 -0.205 0.000 0.808 192 K HN 0.406 nan 8.250 nan 0.000 0.505 193 L N 1.649 122.788 121.223 -0.140 0.000 2.260 193 L HA 0.141 4.482 4.340 0.001 0.000 0.289 193 L C 1.521 178.363 176.870 -0.047 0.000 1.057 193 L CA -0.243 54.532 54.840 -0.109 0.000 0.811 193 L CB 1.178 43.170 42.059 -0.112 0.000 1.184 193 L HN 0.123 nan 8.230 nan 0.000 0.429 194 E N 2.599 122.776 120.200 -0.039 0.000 2.118 194 E HA -0.202 4.149 4.350 0.001 0.000 0.195 194 E C 0.831 177.429 176.600 -0.003 0.000 0.992 194 E CA 1.286 57.675 56.400 -0.018 0.000 0.804 194 E CB 0.339 30.028 29.700 -0.019 0.000 0.741 194 E HN 0.669 nan 8.360 nan 0.000 0.458 195 N N 0.105 118.801 118.700 -0.006 0.000 2.322 195 N HA 0.082 4.822 4.740 0.001 0.000 0.194 195 N C -0.251 175.269 175.510 0.016 0.000 1.126 195 N CA 0.259 53.312 53.050 0.005 0.000 0.845 195 N CB 0.554 39.038 38.487 -0.005 0.000 0.976 195 N HN 0.154 nan 8.380 nan 0.000 0.475 196 L N 0.862 122.097 121.223 0.021 0.000 2.309 196 L HA 0.352 4.692 4.340 0.001 0.000 0.282 196 L C 0.432 177.349 176.870 0.078 0.000 1.036 196 L CA -0.477 54.390 54.840 0.045 0.000 0.806 196 L CB 1.786 43.867 42.059 0.036 0.000 1.220 196 L HN -0.046 nan 8.230 nan 0.000 0.429 197 E N 3.776 124.040 120.200 0.107 0.000 2.129 197 E HA 0.381 4.731 4.350 0.001 0.000 0.268 197 E C -0.931 175.774 176.600 0.175 0.000 0.900 197 E CA -0.679 55.800 56.400 0.132 0.000 0.755 197 E CB 1.313 31.089 29.700 0.126 0.000 1.117 197 E HN 0.479 nan 8.360 nan 0.000 0.410 198 I N 5.631 126.331 120.570 0.216 0.000 2.379 198 I HA 0.030 4.201 4.170 0.001 0.000 0.290 198 I C 1.024 177.306 176.117 0.275 0.000 1.063 198 I CA -0.092 61.375 61.300 0.278 0.000 1.351 198 I CB 0.937 39.178 38.000 0.401 0.000 1.410 198 I HN 0.518 nan 8.210 nan 0.000 0.505 199 V N 2.339 122.421 119.914 0.279 0.000 3.426 199 V HA 0.595 4.716 4.120 0.001 0.000 0.279 199 V C 0.485 176.771 176.094 0.321 0.000 1.544 199 V CA 0.243 62.714 62.300 0.285 0.000 1.017 199 V CB 0.269 32.300 31.823 0.346 0.000 0.821 199 V HN 0.725 nan 8.190 nan 0.000 0.432 200 G N -0.029 108.965 108.800 0.323 0.000 2.682 200 G HA2 0.774 4.734 3.960 0.001 0.000 0.290 200 G HA3 0.774 4.734 3.960 0.001 0.000 0.290 200 G C -1.797 173.294 174.900 0.319 0.000 1.425 200 G CA -0.831 44.455 45.100 0.309 0.000 0.807 200 G HN 0.188 nan 8.290 nan 0.000 0.482 201 I N 0.108 120.834 120.570 0.261 0.000 2.608 201 I HA 0.424 4.595 4.170 0.001 0.000 0.295 201 I C -0.788 175.488 176.117 0.265 0.000 1.049 201 I CA -0.840 60.627 61.300 0.279 0.000 1.063 201 I CB 2.633 40.740 38.000 0.178 0.000 1.248 201 I HN 0.574 nan 8.210 nan 0.000 0.424 202 H N 5.118 124.270 119.070 0.138 0.000 2.600 202 H HA 0.618 5.175 4.556 0.001 0.000 0.357 202 H C -1.514 173.870 175.328 0.094 0.000 1.106 202 H CA -0.657 55.450 56.048 0.099 0.000 1.193 202 H CB 2.090 31.903 29.762 0.084 0.000 1.594 202 H HN 0.901 nan 8.280 nan 0.000 0.526 203 C N 3.228 122.309 119.300 -0.366 0.000 2.802 203 C HA 0.591 5.052 4.460 0.001 0.000 0.307 203 C C -0.788 173.903 174.990 -0.499 0.000 1.222 203 C CA -0.923 57.849 59.018 -0.410 0.000 1.580 203 C CB 0.777 28.431 27.740 -0.143 0.000 2.119 203 C HN 0.993 nan 8.230 nan 0.000 0.479 204 H N 1.844 120.654 119.070 -0.435 0.000 3.092 204 H HA 0.484 5.041 4.556 0.001 0.000 0.308 204 H C 0.453 175.677 175.328 -0.174 0.000 1.047 204 H CA -0.616 55.292 56.048 -0.234 0.000 1.466 204 H CB 0.960 30.618 29.762 -0.174 0.000 1.597 204 H HN 0.784 nan 8.280 nan 0.000 0.512 205 I N 1.471 121.761 120.570 -0.468 0.000 3.251 205 I HA 0.529 4.700 4.170 0.001 0.000 0.277 205 I C 0.781 176.662 176.117 -0.392 0.000 1.268 205 I CA 0.748 61.815 61.300 -0.388 0.000 1.449 205 I CB 0.226 37.972 38.000 -0.423 0.000 1.083 205 I HN 0.622 nan 8.210 nan 0.000 0.464 206 G N 0.035 108.499 108.800 -0.559 0.000 2.345 206 G HA2 0.344 4.304 3.960 0.001 0.000 0.285 206 G HA3 0.344 4.304 3.960 0.001 0.000 0.285 206 G C -1.585 173.143 174.900 -0.287 0.000 1.297 206 G CA 0.047 44.944 45.100 -0.339 0.000 0.875 206 G HN 0.196 nan 8.290 nan 0.000 0.506 207 S N -1.459 114.180 115.700 -0.103 0.000 2.588 207 S HA 0.546 5.016 4.470 0.001 0.000 0.275 207 S C -0.138 174.479 174.600 0.028 0.000 1.130 207 S CA 0.897 59.099 58.200 0.003 0.000 0.855 207 S CB 1.707 64.915 63.200 0.013 0.000 1.116 207 S HN 2.114 nan 8.310 nan 0.000 0.472 208 Q N 1.395 121.258 119.800 0.105 0.000 2.452 208 Q HA -0.167 4.174 4.340 0.001 0.000 0.318 208 Q C -1.280 174.786 176.000 0.109 0.000 1.386 208 Q CA 0.819 56.708 55.803 0.143 0.000 0.872 208 Q CB -2.118 26.709 28.738 0.148 0.000 1.151 208 Q HN 0.582 nan 8.270 nan 0.000 0.417 209 I N 2.008 122.652 120.570 0.122 0.000 2.291 209 I HA 0.088 4.258 4.170 0.001 0.000 0.290 209 I C 1.284 177.481 176.117 0.134 0.000 1.050 209 I CA -0.427 60.944 61.300 0.118 0.000 1.245 209 I CB 0.521 38.613 38.000 0.154 0.000 1.405 209 I HN 0.351 nan 8.210 nan 0.000 0.478 210 L N 3.552 124.833 121.223 0.098 0.000 2.168 210 L HA 0.071 4.412 4.340 0.001 0.000 0.203 210 L C 0.857 177.769 176.870 0.070 0.000 1.078 210 L CA 0.616 55.503 54.840 0.079 0.000 0.780 210 L CB -0.057 42.039 42.059 0.063 0.000 0.939 210 L HN 0.575 nan 8.230 nan 0.000 0.451 211 D N 1.167 121.607 120.400 0.067 0.000 2.393 211 D HA 0.095 4.735 4.640 0.001 0.000 0.232 211 D C 1.026 177.388 176.300 0.104 0.000 1.192 211 D CA -0.234 53.804 54.000 0.063 0.000 0.882 211 D CB 0.733 41.557 40.800 0.040 0.000 1.038 211 D HN 0.296 nan 8.370 nan 0.000 0.499 212 I N 0.570 121.219 120.570 0.132 0.000 3.646 212 I HA -0.003 4.167 4.170 0.001 0.000 0.301 212 I C 1.294 177.560 176.117 0.248 0.000 1.276 212 I CA -0.272 61.181 61.300 0.255 0.000 1.254 212 I CB -0.084 38.008 38.000 0.152 0.000 1.020 212 I HN 0.036 nan 8.210 nan 0.000 0.473 213 S N 2.869 118.645 115.700 0.127 0.000 2.365 213 S HA -0.093 4.378 4.470 0.001 0.000 0.225 213 S C -0.147 174.500 174.600 0.079 0.000 1.039 213 S CA 1.913 60.165 58.200 0.087 0.000 1.033 213 S CB -1.492 61.736 63.200 0.046 0.000 0.887 213 S HN 0.533 nan 8.310 nan 0.000 0.447 214 P HA -0.110 nan 4.420 nan 0.000 0.223 214 P C 0.625 177.893 177.300 -0.054 0.000 1.144 214 P CA 1.081 64.156 63.100 -0.043 0.000 0.783 214 P CB -0.225 31.400 31.700 -0.125 0.000 0.771 215 Y N 0.336 120.635 120.300 -0.002 0.000 2.274 215 Y HA -0.123 4.427 4.550 0.001 0.000 0.290 215 Y C 3.064 178.971 175.900 0.013 0.000 1.145 215 Y CA 1.265 59.367 58.100 0.003 0.000 1.203 215 Y CB -0.581 37.891 38.460 0.020 0.000 0.984 215 Y HN -0.133 nan 8.280 nan 0.000 0.533 216 R N 0.553 121.151 120.500 0.163 0.000 2.062 216 R HA -0.202 4.138 4.340 0.001 0.000 0.231 216 R C 2.267 178.607 176.300 0.067 0.000 1.136 216 R CA 1.836 57.997 56.100 0.103 0.000 0.948 216 R CB -0.296 30.049 30.300 0.075 0.000 0.845 216 R HN 0.385 nan 8.270 nan 0.000 0.430 217 E N -0.198 120.027 120.200 0.042 0.000 2.077 217 E HA -0.198 4.153 4.350 0.001 0.000 0.193 217 E C 1.783 178.394 176.600 0.017 0.000 0.989 217 E CA 1.174 57.587 56.400 0.023 0.000 0.800 217 E CB -0.083 29.621 29.700 0.006 0.000 0.746 217 E HN 0.464 nan 8.360 nan 0.000 0.452 218 A N 0.570 123.392 122.820 0.003 0.000 1.883 218 A HA -0.165 4.156 4.320 0.001 0.000 0.217 218 A C 2.403 180.002 177.584 0.025 0.000 1.186 218 A CA 1.706 53.736 52.037 -0.011 0.000 0.624 218 A CB -0.726 18.231 19.000 -0.071 0.000 0.822 218 A HN 0.230 nan 8.150 nan 0.000 0.444 219 V N -0.100 119.851 119.914 0.061 0.000 2.548 219 V HA -0.221 3.899 4.120 0.001 0.000 0.249 219 V C 2.326 178.456 176.094 0.059 0.000 1.055 219 V CA 2.008 64.351 62.300 0.071 0.000 1.065 219 V CB -0.865 31.020 31.823 0.104 0.000 0.681 219 V HN 0.616 nan 8.190 nan 0.000 0.462 220 E N 0.322 120.554 120.200 0.054 0.000 2.070 220 E HA -0.274 4.077 4.350 0.001 0.000 0.197 220 E C 2.306 178.934 176.600 0.047 0.000 1.004 220 E CA 1.584 58.013 56.400 0.049 0.000 0.805 220 E CB -0.159 29.565 29.700 0.040 0.000 0.744 220 E HN 0.582 nan 8.360 nan 0.000 0.451 221 K N 0.299 120.721 120.400 0.037 0.000 2.097 221 K HA -0.099 4.222 4.320 0.001 0.000 0.205 221 K C 2.221 178.847 176.600 0.044 0.000 1.050 221 K CA 0.965 57.273 56.287 0.035 0.000 0.938 221 K CB -0.085 32.429 32.500 0.022 0.000 0.718 221 K HN -0.000 nan 8.250 nan 0.000 0.442 222 V N 1.244 121.186 119.914 0.047 0.000 2.287 222 V HA -0.231 3.889 4.120 0.001 0.000 0.248 222 V C 2.304 178.451 176.094 0.089 0.000 1.053 222 V CA 1.573 63.908 62.300 0.057 0.000 1.027 222 V CB -0.314 31.536 31.823 0.044 0.000 0.646 222 V HN 0.080 nan 8.190 nan 0.000 0.447 223 V N -0.405 119.565 119.914 0.094 0.000 2.427 223 V HA -0.240 3.880 4.120 0.001 0.000 0.248 223 V C 2.678 178.873 176.094 0.169 0.000 1.051 223 V CA 2.221 64.619 62.300 0.163 0.000 1.048 223 V CB -0.596 31.302 31.823 0.123 0.000 0.666 223 V HN 0.641 nan 8.190 nan 0.000 0.456 224 S N -0.072 115.685 115.700 0.095 0.000 2.370 224 S HA -0.219 4.252 4.470 0.001 0.000 0.226 224 S C 1.971 176.598 174.600 0.044 0.000 1.033 224 S CA 2.086 60.321 58.200 0.059 0.000 1.011 224 S CB -0.342 62.883 63.200 0.041 0.000 0.852 224 S HN 0.425 nan 8.310 nan 0.000 0.457 225 L N 0.731 121.983 121.223 0.048 0.000 2.056 225 L HA 0.024 4.365 4.340 0.001 0.000 0.207 225 L C 2.092 178.961 176.870 -0.002 0.000 1.078 225 L CA 2.120 56.965 54.840 0.008 0.000 0.749 225 L CB -1.288 40.775 42.059 0.007 0.000 0.901 225 L HN 0.548 nan 8.230 nan 0.000 0.433 226 Y N 0.836 121.093 120.300 -0.073 0.000 2.114 226 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 226 Y C 2.343 178.215 175.900 -0.046 0.000 1.165 226 Y CA 2.341 60.399 58.100 -0.070 0.000 1.148 226 Y CB -0.361 38.083 38.460 -0.027 0.000 0.972 226 Y HN 0.420 nan 8.280 nan 0.000 0.504 227 E N -0.887 119.220 120.200 -0.154 0.000 2.072 227 E HA -0.191 4.160 4.350 0.001 0.000 0.191 227 E C 2.462 178.971 176.600 -0.151 0.000 0.985 227 E CA 1.243 57.505 56.400 -0.230 0.000 0.801 227 E CB -0.362 29.287 29.700 -0.085 0.000 0.750 227 E HN 0.403 nan 8.360 nan 0.000 0.452 228 S N 0.645 116.296 115.700 -0.081 0.000 2.359 228 S HA -0.133 4.337 4.470 0.001 0.000 0.224 228 S C 1.993 176.576 174.600 -0.029 0.000 1.035 228 S CA 0.939 59.112 58.200 -0.044 0.000 1.018 228 S CB -0.176 63.010 63.200 -0.025 0.000 0.876 228 S HN 0.161 nan 8.310 nan 0.000 0.448 229 L N 0.612 121.790 121.223 -0.075 0.000 2.093 229 L HA -0.067 4.274 4.340 0.001 0.000 0.208 229 L C 2.777 179.713 176.870 0.111 0.000 1.085 229 L CA 1.483 56.327 54.840 0.006 0.000 0.755 229 L CB -1.158 40.706 42.059 -0.324 0.000 0.904 229 L HN 0.332 nan 8.230 nan 0.000 0.435 230 T N -0.417 114.084 114.554 -0.089 0.000 2.684 230 T HA -0.248 4.103 4.350 0.001 0.000 0.267 230 T C 1.864 176.527 174.700 -0.062 0.000 1.036 230 T CA 1.571 63.595 62.100 -0.125 0.000 1.148 230 T CB -0.237 68.422 68.868 -0.347 0.000 0.863 230 T HN 0.433 nan 8.240 nan 0.000 0.436 231 Q N 0.977 120.742 119.800 -0.059 0.000 2.167 231 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 231 Q C 2.571 178.567 176.000 -0.007 0.000 0.970 231 Q CA 1.545 57.328 55.803 -0.034 0.000 0.855 231 Q CB -0.416 28.303 28.738 -0.031 0.000 0.911 231 Q HN 0.581 nan 8.270 nan 0.000 0.438 232 K N 0.687 121.113 120.400 0.044 0.000 2.525 232 K HA 0.202 4.523 4.320 0.001 0.000 0.192 232 K C 1.377 177.930 176.600 -0.078 0.000 1.029 232 K CA 0.912 57.231 56.287 0.055 0.000 1.029 232 K CB -0.674 nan 32.500 nan 0.000 0.814 232 K HN 0.505 nan 8.250 nan 0.000 0.503 233 G N -0.835 107.923 108.800 -0.070 0.000 2.176 233 G HA2 -0.139 3.822 3.960 0.001 0.000 0.232 233 G HA3 -0.139 3.822 3.960 0.001 0.000 0.232 233 G C 0.144 174.931 174.900 -0.189 0.000 0.986 233 G CA -0.090 44.918 45.100 -0.153 0.000 0.643 233 G HN 0.429 nan 8.290 nan 0.000 0.522 234 F N 1.402 121.334 119.950 -0.030 0.000 2.471 234 F HA 0.461 4.988 4.527 0.001 0.000 0.353 234 F C 0.834 176.624 175.800 -0.017 0.000 1.113 234 F CA -0.007 57.987 58.000 -0.011 0.000 1.262 234 F CB 0.784 39.767 39.000 -0.028 0.000 1.146 234 F HN -0.003 nan 8.300 nan 0.000 0.578 235 D N 3.724 124.241 120.400 0.194 0.000 2.518 235 D HA 0.185 4.825 4.640 0.001 0.000 0.230 235 D C -0.650 175.739 176.300 0.147 0.000 1.138 235 D CA -0.332 53.742 54.000 0.122 0.000 0.964 235 D CB -0.064 40.782 40.800 0.077 0.000 1.011 235 D HN 0.127 nan 8.370 nan 0.000 0.517 236 I N 4.020 124.690 120.570 0.167 0.000 2.329 236 I HA 0.082 4.252 4.170 0.001 0.000 0.295 236 I C 1.460 177.653 176.117 0.127 0.000 1.109 236 I CA -0.018 61.399 61.300 0.195 0.000 1.297 236 I CB 0.742 38.913 38.000 0.286 0.000 1.433 236 I HN 0.241 nan 8.210 nan 0.000 0.509 237 K N 4.784 125.151 120.400 -0.054 0.000 2.243 237 K HA 0.036 4.356 4.320 0.001 0.000 0.201 237 K C -0.509 175.712 176.600 -0.632 0.000 1.051 237 K CA 1.008 57.048 56.287 -0.410 0.000 0.970 237 K CB 0.224 32.293 32.500 -0.717 0.000 0.755 237 K HN 0.356 nan 8.250 nan 0.000 0.465 238 Y N 0.218 120.552 120.300 0.057 0.000 2.425 238 Y HA 0.388 4.939 4.550 0.001 0.000 0.344 238 Y C -0.569 175.327 175.900 -0.007 0.000 0.969 238 Y CA -1.032 57.079 58.100 0.018 0.000 1.052 238 Y CB 1.415 39.895 38.460 0.035 0.000 1.215 238 Y HN -0.227 nan 8.280 nan 0.000 0.451 239 L N 3.907 125.184 121.223 0.089 0.000 2.324 239 L HA 0.339 4.679 4.340 0.001 0.000 0.274 239 L C -0.765 176.159 176.870 0.090 0.000 1.012 239 L CA -0.512 54.349 54.840 0.034 0.000 0.859 239 L CB 1.099 43.088 42.059 -0.116 0.000 1.224 239 L HN 0.608 nan 8.230 nan 0.000 0.429 240 D N 4.440 124.931 120.400 0.152 0.000 2.396 240 D HA 0.186 4.826 4.640 0.001 0.000 0.225 240 D C 0.864 177.290 176.300 0.210 0.000 1.121 240 D CA -0.362 53.748 54.000 0.184 0.000 0.853 240 D CB 1.218 42.154 40.800 0.226 0.000 1.043 240 D HN 0.554 nan 8.370 nan 0.000 0.500 241 I N 1.034 121.672 120.570 0.114 0.000 3.812 241 I HA 0.384 4.555 4.170 0.001 0.000 0.320 241 I C 1.031 177.227 176.117 0.133 0.000 1.276 241 I CA -0.231 61.126 61.300 0.094 0.000 1.164 241 I CB -0.297 37.748 38.000 0.075 0.000 1.009 241 I HN 0.412 nan 8.210 nan 0.000 0.431 242 G N 0.838 109.753 108.800 0.192 0.000 2.642 242 G HA2 -0.027 3.934 3.960 0.001 0.000 0.231 242 G HA3 -0.027 3.934 3.960 0.001 0.000 0.231 242 G C -0.053 175.000 174.900 0.255 0.000 1.338 242 G CA -0.452 44.833 45.100 0.309 0.000 0.883 242 G HN 0.742 nan 8.290 nan 0.000 0.570 243 G N -3.067 105.983 108.800 0.416 0.000 3.175 243 G HA2 0.764 4.724 3.960 0.001 0.000 0.153 243 G HA3 0.764 4.724 3.960 0.001 0.000 0.153 243 G C 1.368 176.448 174.900 0.301 0.000 1.216 243 G CA 1.198 46.468 45.100 0.283 0.000 0.943 243 G HN 2.634 nan 8.290 nan 0.000 0.611 244 G N -1.551 107.425 108.800 0.293 0.000 2.201 244 G HA2 -0.197 3.763 3.960 0.001 0.000 0.212 244 G HA3 -0.197 3.763 3.960 0.001 0.000 0.212 244 G C 0.456 175.508 174.900 0.253 0.000 0.994 244 G CA 0.061 45.291 45.100 0.216 0.000 0.644 244 G HN 0.581 nan 8.290 nan 0.000 0.508 245 L N 1.940 123.318 121.223 0.258 0.000 2.559 245 L HA 0.382 4.722 4.340 0.001 0.000 0.274 245 L C 1.592 178.581 176.870 0.197 0.000 1.205 245 L CA 0.720 55.685 54.840 0.209 0.000 0.907 245 L CB 0.343 42.513 42.059 0.185 0.000 1.153 245 L HN 0.303 nan 8.230 nan 0.000 0.490 246 G N 4.721 113.622 108.800 0.168 0.000 2.572 246 G HA2 0.502 4.463 3.960 0.001 0.000 0.261 246 G HA3 0.502 4.463 3.960 0.001 0.000 0.261 246 G C -0.370 174.598 174.900 0.113 0.000 1.197 246 G CA -0.555 44.639 45.100 0.156 0.000 0.870 246 G HN 0.704 nan 8.290 nan 0.000 0.548 247 I N -2.685 117.924 120.570 0.065 0.000 3.108 247 I HA 0.616 4.787 4.170 0.001 0.000 0.312 247 I C -0.195 175.861 176.117 -0.102 0.000 1.095 247 I CA -1.445 59.836 61.300 -0.031 0.000 1.000 247 I CB 2.353 40.297 38.000 -0.093 0.000 1.229 247 I HN 0.355 nan 8.210 nan 0.000 0.454 248 K N 1.978 122.323 120.400 -0.091 0.000 2.349 248 K HA 0.189 4.510 4.320 0.001 0.000 0.289 248 K C -0.980 175.624 176.600 0.008 0.000 1.064 248 K CA 0.201 56.445 56.287 -0.072 0.000 0.947 248 K CB 0.381 32.764 32.500 -0.195 0.000 1.007 248 K HN 0.738 nan 8.250 nan 0.000 0.478 249 Y N 2.981 123.410 120.300 0.215 0.000 2.447 249 Y HA 0.117 4.668 4.550 0.001 0.000 0.286 249 Y C 0.398 176.565 175.900 0.445 0.000 1.153 249 Y CA 0.033 58.328 58.100 0.325 0.000 1.241 249 Y CB 0.511 39.078 38.460 0.179 0.000 1.284 249 Y HN 0.376 nan 8.280 nan 0.000 0.520 250 K N 0.997 121.573 120.400 0.293 0.000 2.185 250 K HA 0.115 4.436 4.320 0.001 0.000 0.271 250 K C -2.063 174.521 176.600 -0.028 0.000 1.013 250 K CA -1.579 54.638 56.287 -0.115 0.000 0.943 250 K CB 0.777 33.093 32.500 -0.306 0.000 0.998 250 K HN -0.141 nan 8.250 nan 0.000 0.468 251 P HA -0.270 nan 4.420 nan 0.000 0.217 251 P C 0.772 177.998 177.300 -0.122 0.000 1.151 251 P CA 1.389 64.433 63.100 -0.094 0.000 0.849 251 P CB 0.182 31.857 31.700 -0.042 0.000 0.787 252 E N -1.101 119.039 120.200 -0.101 0.000 2.435 252 E HA -0.046 4.305 4.350 0.001 0.000 0.195 252 E C -0.124 176.433 176.600 -0.073 0.000 1.029 252 E CA 0.457 56.810 56.400 -0.078 0.000 0.865 252 E CB -0.772 28.891 29.700 -0.062 0.000 0.833 252 E HN 0.191 nan 8.360 nan 0.000 0.510 253 D N 2.373 122.728 120.400 -0.076 0.000 2.458 253 D HA 0.100 4.741 4.640 0.001 0.000 0.243 253 D C -0.463 175.794 176.300 -0.071 0.000 1.146 253 D CA 0.479 54.451 54.000 -0.046 0.000 0.877 253 D CB 0.749 41.547 40.800 -0.004 0.000 1.176 253 D HN -0.007 nan 8.370 nan 0.000 0.461 254 K N 2.734 123.108 120.400 -0.043 0.000 2.389 254 K HA 0.151 4.472 4.320 0.001 0.000 0.261 254 K C 0.113 176.698 176.600 -0.024 0.000 1.014 254 K CA -0.608 55.651 56.287 -0.046 0.000 0.920 254 K CB 1.293 33.772 32.500 -0.036 0.000 1.149 254 K HN 0.458 nan 8.250 nan 0.000 0.444 255 E N 4.157 124.340 120.200 -0.028 0.000 2.331 255 E HA 0.288 4.639 4.350 0.001 0.000 0.272 255 E C -2.162 174.434 176.600 -0.007 0.000 1.036 255 E CA -1.904 54.493 56.400 -0.004 0.000 0.864 255 E CB 0.350 30.051 29.700 0.002 0.000 1.035 255 E HN 0.181 nan 8.360 nan 0.000 0.408 256 P HA 0.155 nan 4.420 nan 0.000 0.274 256 P C -1.086 176.188 177.300 -0.043 0.000 1.237 256 P CA -0.444 62.646 63.100 -0.016 0.000 0.793 256 P CB 1.133 32.833 31.700 -0.001 0.000 0.977 257 A N 2.713 125.488 122.820 -0.075 0.000 2.311 257 A HA 0.562 4.883 4.320 0.001 0.000 0.334 257 A C -1.663 175.815 177.584 -0.176 0.000 1.139 257 A CA -1.745 50.216 52.037 -0.126 0.000 0.830 257 A CB 0.186 19.115 19.000 -0.118 0.000 1.234 257 A HN 0.269 nan 8.150 nan 0.000 0.483 258 P HA -0.218 nan 4.420 nan 0.000 0.216 258 P C 1.420 178.639 177.300 -0.136 0.000 1.154 258 P CA 1.536 64.439 63.100 -0.327 0.000 0.865 258 P CB 0.275 31.556 31.700 -0.698 0.000 0.789 259 Q N -0.015 119.673 119.800 -0.186 0.000 2.135 259 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 259 Q C 1.660 177.566 176.000 -0.156 0.000 0.981 259 Q CA 1.819 57.507 55.803 -0.193 0.000 0.856 259 Q CB -1.140 27.502 28.738 -0.160 0.000 0.902 259 Q HN 0.224 nan 8.270 nan 0.000 0.425 260 D N -0.463 119.869 120.400 -0.114 0.000 2.123 260 D HA -0.169 4.471 4.640 0.001 0.000 0.196 260 D C 1.788 178.046 176.300 -0.069 0.000 0.992 260 D CA 1.002 54.953 54.000 -0.082 0.000 0.833 260 D CB -0.225 40.538 40.800 -0.062 0.000 0.954 260 D HN 0.265 nan 8.370 nan 0.000 0.455 261 L N 0.891 122.081 121.223 -0.056 0.000 2.056 261 L HA -0.012 4.329 4.340 0.001 0.000 0.207 261 L C 2.172 179.063 176.870 0.035 0.000 1.078 261 L CA 1.604 56.437 54.840 -0.011 0.000 0.749 261 L CB -0.705 41.354 42.059 -0.001 0.000 0.901 261 L HN -0.040 nan 8.230 nan 0.000 0.433 262 A N -0.754 121.991 122.820 -0.125 0.000 1.902 262 A HA -0.220 4.100 4.320 0.001 0.000 0.217 262 A C 1.973 179.418 177.584 -0.232 0.000 1.181 262 A CA 1.898 53.654 52.037 -0.468 0.000 0.623 262 A CB -0.823 17.565 19.000 -1.020 0.000 0.818 262 A HN 0.522 nan 8.150 nan 0.000 0.443 263 D N -0.447 119.853 120.400 -0.168 0.000 2.117 263 D HA -0.131 4.509 4.640 0.001 0.000 0.197 263 D C 1.830 178.096 176.300 -0.057 0.000 0.987 263 D CA 1.243 55.180 54.000 -0.106 0.000 0.829 263 D CB -0.462 40.285 40.800 -0.087 0.000 0.961 263 D HN 0.351 nan 8.370 nan 0.000 0.460 264 L N 0.145 121.348 121.223 -0.034 0.000 2.079 264 L HA -0.096 4.245 4.340 0.001 0.000 0.210 264 L C 1.863 178.746 176.870 0.022 0.000 1.081 264 L CA 1.464 56.306 54.840 0.004 0.000 0.752 264 L CB -0.058 42.015 42.059 0.024 0.000 0.896 264 L HN 0.022 nan 8.230 nan 0.000 0.433 265 L N -1.556 119.684 121.223 0.028 0.000 2.640 265 L HA 0.058 4.398 4.340 0.001 0.000 0.230 265 L C 2.193 179.082 176.870 0.032 0.000 1.123 265 L CA -0.048 54.827 54.840 0.058 0.000 0.900 265 L CB -0.410 41.721 42.059 0.119 0.000 1.146 265 L HN 0.195 nan 8.230 nan 0.000 0.484 266 K N 1.777 122.170 120.400 -0.012 0.000 2.020 266 K HA -0.252 4.069 4.320 0.001 0.000 0.212 266 K C 1.363 177.960 176.600 -0.004 0.000 1.050 266 K CA 2.513 58.782 56.287 -0.029 0.000 0.929 266 K CB -0.034 32.429 32.500 -0.062 0.000 0.714 266 K HN 0.450 nan 8.250 nan 0.000 0.443 267 D N -0.114 120.286 120.400 0.001 0.000 2.363 267 D HA -0.089 4.552 4.640 0.001 0.000 0.226 267 D C 1.676 177.990 176.300 0.023 0.000 1.020 267 D CA 0.480 54.485 54.000 0.009 0.000 0.892 267 D CB -0.051 40.753 40.800 0.006 0.000 0.900 267 D HN 0.318 nan 8.370 nan 0.000 0.531 268 L N -0.829 120.413 121.223 0.032 0.000 2.253 268 L HA 0.206 4.547 4.340 0.001 0.000 0.205 268 L C 1.225 178.124 176.870 0.048 0.000 1.078 268 L CA 0.240 55.107 54.840 0.044 0.000 0.805 268 L CB -0.147 41.943 42.059 0.052 0.000 0.963 268 L HN 0.036 nan 8.230 nan 0.000 0.459 273 K N 2.337 122.829 120.400 0.154 0.000 2.228 273 K HA 0.591 4.911 4.320 0.001 0.000 0.202 273 K C 1.023 177.648 176.600 0.041 0.000 1.051 273 K CA 1.271 57.617 56.287 0.100 0.000 0.960 273 K CB -0.049 32.523 32.500 0.120 0.000 0.743 273 K HN 1.625 nan 8.250 nan 0.000 0.458 274 A N 1.319 124.138 122.820 -0.001 0.000 2.498 274 A HA 0.412 4.733 4.320 0.001 0.000 0.239 274 A C 0.293 177.822 177.584 -0.092 0.000 1.068 274 A CA -0.060 51.906 52.037 -0.119 0.000 0.766 274 A CB 0.011 18.823 19.000 -0.313 0.000 1.003 274 A HN 0.491 nan 8.150 nan 0.000 0.497 275 K N 1.712 122.069 120.400 -0.072 0.000 2.412 275 K HA 0.244 4.565 4.320 0.001 0.000 0.281 275 K C -0.335 176.320 176.600 0.091 0.000 1.027 275 K CA 0.017 56.333 56.287 0.048 0.000 0.989 275 K CB 0.125 32.718 32.500 0.155 0.000 0.935 275 K HN 0.464 nan 8.250 nan 0.000 0.475 276 I N 6.202 126.817 120.570 0.074 0.000 2.365 276 I HA 0.250 4.421 4.170 0.001 0.000 0.291 276 I C 0.296 176.443 176.117 0.050 0.000 1.004 276 I CA -0.437 60.895 61.300 0.054 0.000 1.311 276 I CB 0.660 38.694 38.000 0.056 0.000 1.401 276 I HN 0.567 nan 8.210 nan 0.000 0.491 277 I N 6.670 127.259 120.570 0.032 0.000 2.433 277 I HA 0.412 4.583 4.170 0.001 0.000 0.292 277 I C -0.589 175.494 176.117 -0.056 0.000 1.001 277 I CA -0.699 60.595 61.300 -0.010 0.000 1.119 277 I CB 1.889 39.885 38.000 -0.007 0.000 1.289 277 I HN 0.264 nan 8.210 nan 0.000 0.438 278 L N 5.707 126.855 121.223 -0.125 0.000 2.333 278 L HA 0.461 4.801 4.340 0.001 0.000 0.269 278 L C -0.078 176.707 176.870 -0.141 0.000 1.010 278 L CA -0.246 54.493 54.840 -0.167 0.000 0.818 278 L CB 1.493 43.352 42.059 -0.334 0.000 1.306 278 L HN 0.504 nan 8.230 nan 0.000 0.430 279 E N 2.086 122.228 120.200 -0.097 0.000 3.896 279 E HA 0.216 4.567 4.350 0.001 0.000 0.217 279 E C -2.483 174.065 176.600 -0.087 0.000 1.150 279 E CA -1.505 54.846 56.400 -0.081 0.000 1.338 279 E CB 0.526 30.212 29.700 -0.024 0.000 1.242 279 E HN 0.328 nan 8.360 nan 0.000 0.435 280 P HA 0.060 nan 4.420 nan 0.000 0.276 280 P C 0.210 177.521 177.300 0.018 0.000 1.230 280 P CA 0.231 63.244 63.100 -0.144 0.000 0.776 280 P CB 2.101 33.467 31.700 -0.557 0.000 0.888 281 G N 2.961 111.823 108.800 0.104 0.000 2.535 281 G HA2 -0.011 3.950 3.960 0.001 0.000 0.200 281 G HA3 -0.011 3.950 3.960 0.001 0.000 0.200 281 G C 1.443 176.483 174.900 0.233 0.000 1.388 281 G CA -0.046 45.130 45.100 0.128 0.000 0.720 281 G HN 0.421 nan 8.290 nan 0.000 0.598 282 R N 0.994 121.666 120.500 0.287 0.000 2.103 282 R HA -0.121 4.219 4.340 0.001 0.000 0.242 282 R C 2.650 179.117 176.300 0.279 0.000 1.142 282 R CA 2.145 58.441 56.100 0.326 0.000 0.960 282 R CB -0.260 30.297 30.300 0.429 0.000 0.858 282 R HN 0.454 nan 8.270 nan 0.000 0.439 283 S N -0.656 115.211 115.700 0.278 0.000 2.555 283 S HA -0.026 4.445 4.470 0.001 0.000 0.230 283 S C 1.771 176.563 174.600 0.320 0.000 0.978 283 S CA 0.607 58.984 58.200 0.294 0.000 0.934 283 S CB -0.129 63.276 63.200 0.343 0.000 0.766 283 S HN 0.339 nan 8.310 nan 0.000 0.533 284 I N -0.228 120.523 120.570 0.302 0.000 2.729 284 I HA 0.121 4.292 4.170 0.001 0.000 0.256 284 I C 2.236 178.539 176.117 0.311 0.000 1.115 284 I CA 0.548 62.010 61.300 0.272 0.000 1.446 284 I CB -0.074 38.056 38.000 0.217 0.000 1.176 284 I HN 0.257 nan 8.210 nan 0.000 0.446 285 M N 0.423 120.188 119.600 0.274 0.000 2.534 285 M HA 0.180 4.661 4.480 0.001 0.000 0.263 285 M C 2.212 178.660 176.300 0.246 0.000 1.152 285 M CA 0.758 56.197 55.300 0.232 0.000 1.145 285 M CB -1.216 31.482 32.600 0.163 0.000 1.333 285 M HN 0.211 nan 8.290 nan 0.000 0.477 286 G N 1.317 110.264 108.800 0.245 0.000 2.511 286 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 286 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 286 G C 1.372 176.339 174.900 0.112 0.000 1.218 286 G CA 0.773 45.992 45.100 0.198 0.000 0.788 286 G HN 0.397 nan 8.290 nan 0.000 0.560 287 N N 1.033 119.764 118.700 0.051 0.000 2.461 287 N HA 0.139 4.879 4.740 0.001 0.000 0.188 287 N C 2.113 177.237 175.510 -0.643 0.000 1.134 287 N CA 0.646 53.570 53.050 -0.211 0.000 0.878 287 N CB 0.222 38.625 38.487 -0.141 0.000 0.972 287 N HN 0.313 nan 8.380 nan 0.000 0.456 288 A N 0.058 122.677 122.820 -0.335 0.000 2.014 288 A HA 0.187 4.507 4.320 0.001 0.000 0.218 288 A C 1.222 178.775 177.584 -0.051 0.000 1.163 288 A CA 0.944 52.878 52.037 -0.173 0.000 0.652 288 A CB -0.196 18.984 19.000 0.301 0.000 0.808 288 A HN 0.214 nan 8.150 nan 0.000 0.449 289 G N -0.444 108.331 108.800 -0.041 0.000 2.495 289 G HA2 0.579 4.540 3.960 0.001 0.000 0.318 289 G HA3 0.579 4.540 3.960 0.001 0.000 0.318 289 G C -0.525 174.276 174.900 -0.166 0.000 1.257 289 G CA -0.442 44.520 45.100 -0.229 0.000 0.962 289 G HN 0.679 nan 8.290 nan 0.000 0.483 290 I N -0.610 119.821 120.570 -0.232 0.000 2.785 290 I HA 0.799 4.969 4.170 0.001 0.000 0.302 290 I C -1.576 174.392 176.117 -0.248 0.000 1.069 290 I CA -1.447 59.751 61.300 -0.170 0.000 1.045 290 I CB 2.457 40.363 38.000 -0.157 0.000 1.236 290 I HN 0.378 nan 8.210 nan 0.000 0.429 291 L N 6.102 127.153 121.223 -0.287 0.000 2.298 291 L HA 0.572 4.913 4.340 0.001 0.000 0.284 291 L C -0.886 175.802 176.870 -0.303 0.000 1.013 291 L CA -0.439 54.110 54.840 -0.485 0.000 0.824 291 L CB 1.196 42.871 42.059 -0.640 0.000 1.221 291 L HN 0.441 nan 8.230 nan 0.000 0.418 292 I N 4.105 124.512 120.570 -0.271 0.000 2.353 292 I HA 0.454 4.625 4.170 0.001 0.000 0.293 292 I C 0.418 176.469 176.117 -0.111 0.000 0.992 292 I CA -0.171 61.030 61.300 -0.165 0.000 1.268 292 I CB 1.023 38.914 38.000 -0.182 0.000 1.387 292 I HN 0.635 nan 8.210 nan 0.000 0.478 293 T N 5.856 120.396 114.554 -0.024 0.000 2.909 293 T HA 0.329 4.680 4.350 0.001 0.000 0.299 293 T C -0.835 173.929 174.700 0.107 0.000 1.073 293 T CA -0.514 61.594 62.100 0.014 0.000 0.999 293 T CB 1.810 70.653 68.868 -0.041 0.000 1.098 293 T HN 0.678 nan 8.240 nan 0.000 0.477 294 Q N 3.297 123.152 119.800 0.091 0.000 2.256 294 Q HA 0.575 4.915 4.340 0.001 0.000 0.257 294 Q C -0.784 175.159 176.000 -0.095 0.000 0.936 294 Q CA -0.755 55.043 55.803 -0.008 0.000 0.903 294 Q CB 1.350 30.076 28.738 -0.019 0.000 1.263 294 Q HN 0.583 nan 8.270 nan 0.000 0.440 295 V N 4.948 124.773 119.914 -0.149 0.000 2.529 295 V HA -0.071 4.050 4.120 0.001 0.000 0.292 295 V C 0.710 176.675 176.094 -0.215 0.000 1.028 295 V CA 0.260 62.478 62.300 -0.136 0.000 1.074 295 V CB 1.082 32.834 31.823 -0.118 0.000 0.958 295 V HN 0.890 nan 8.190 nan 0.000 0.481 296 Q N 3.581 123.231 119.800 -0.250 0.000 2.388 296 Q HA 0.334 4.674 4.340 0.001 0.000 0.204 296 Q C -0.158 175.332 176.000 -0.849 0.000 0.946 296 Q CA 1.139 56.595 55.803 -0.579 0.000 0.880 296 Q CB 0.517 28.916 28.738 -0.566 0.000 0.997 296 Q HN 0.689 nan 8.270 nan 0.000 0.552 297 F N -0.157 119.794 119.950 0.001 0.000 2.613 297 F HA 0.483 5.010 4.527 0.001 0.000 0.310 297 F C -0.666 175.153 175.800 0.032 0.000 1.085 297 F CA -0.993 57.014 58.000 0.010 0.000 0.945 297 F CB 1.650 40.655 39.000 0.009 0.000 1.298 297 F HN -0.256 nan 8.300 nan 0.000 0.455 298 L N 2.714 124.080 121.223 0.240 0.000 2.329 298 L HA 0.683 5.024 4.340 0.001 0.000 0.279 298 L C -0.817 176.165 176.870 0.186 0.000 1.014 298 L CA -0.798 54.151 54.840 0.183 0.000 0.814 298 L CB 2.105 44.232 42.059 0.114 0.000 1.257 298 L HN 0.688 nan 8.230 nan 0.000 0.424 299 K N 0.327 120.858 120.400 0.218 0.000 2.527 299 K HA 0.603 4.923 4.320 0.001 0.000 0.260 299 K C -1.868 174.915 176.600 0.305 0.000 0.937 299 K CA -0.920 55.485 56.287 0.196 0.000 0.826 299 K CB 2.584 35.142 32.500 0.097 0.000 1.359 299 K HN 0.217 nan 8.250 nan 0.000 0.434 300 D N 1.603 122.142 120.400 0.232 0.000 2.185 300 D HA 0.347 4.988 4.640 0.001 0.000 0.247 300 D C -1.151 175.265 176.300 0.194 0.000 1.027 300 D CA -0.414 53.722 54.000 0.227 0.000 0.861 300 D CB 1.754 42.654 40.800 0.167 0.000 1.202 300 D HN 0.350 nan 8.370 nan 0.000 0.453 301 K N 1.279 121.817 120.400 0.230 0.000 2.559 301 K HA 0.529 4.850 4.320 0.001 0.000 0.249 301 K C 0.553 177.196 176.600 0.071 0.000 0.958 301 K CA -0.593 55.791 56.287 0.161 0.000 0.901 301 K CB 1.805 34.449 32.500 0.241 0.000 1.124 301 K HN 0.622 nan 8.250 nan 0.000 0.437 302 G N 1.773 110.591 108.800 0.029 0.000 2.596 302 G HA2 -0.401 3.559 3.960 0.001 0.000 0.304 302 G HA3 -0.401 3.559 3.960 0.001 0.000 0.304 302 G C 0.753 175.622 174.900 -0.050 0.000 1.189 302 G CA 0.693 45.789 45.100 -0.007 0.000 0.986 302 G HN 0.629 nan 8.290 nan 0.000 0.548 303 S N 0.087 115.725 115.700 -0.103 0.000 2.535 303 S HA 0.330 4.801 4.470 0.001 0.000 0.214 303 S C 0.854 175.173 174.600 -0.468 0.000 0.980 303 S CA 1.273 59.358 58.200 -0.193 0.000 0.907 303 S CB 0.375 63.505 63.200 -0.116 0.000 0.790 303 S HN 0.753 nan 8.310 nan 0.000 0.510 304 K N 2.076 122.249 120.400 -0.378 0.000 2.298 304 K HA 0.152 4.472 4.320 0.001 0.000 0.280 304 K C -0.781 175.444 176.600 -0.625 0.000 1.032 304 K CA -0.389 55.589 56.287 -0.514 0.000 0.958 304 K CB 0.298 32.590 32.500 -0.347 0.000 0.978 304 K HN 0.353 nan 8.250 nan 0.000 0.472 305 H N 3.659 122.541 119.070 -0.314 0.000 2.469 305 H HA 0.286 4.843 4.556 0.001 0.000 0.342 305 H C -0.870 174.205 175.328 -0.421 0.000 1.115 305 H CA -0.456 55.466 56.048 -0.210 0.000 1.204 305 H CB 0.728 30.430 29.762 -0.100 0.000 1.492 305 H HN 0.381 nan 8.280 nan 0.000 0.499 306 F N 1.854 121.880 119.950 0.127 0.000 2.520 306 F HA 0.416 4.943 4.527 0.001 0.000 0.322 306 F C 0.327 176.180 175.800 0.090 0.000 1.103 306 F CA -0.708 57.344 58.000 0.087 0.000 0.926 306 F CB 1.656 40.695 39.000 0.064 0.000 1.154 306 F HN 0.275 nan 8.300 nan 0.000 0.453 307 I N 4.867 125.576 120.570 0.232 0.000 2.354 307 I HA 0.358 4.528 4.170 0.001 0.000 0.286 307 I C -0.709 175.505 176.117 0.161 0.000 1.007 307 I CA -0.363 61.031 61.300 0.156 0.000 1.167 307 I CB 1.111 39.159 38.000 0.080 0.000 1.320 307 I HN 0.434 nan 8.210 nan 0.000 0.458 308 I N 7.598 128.267 120.570 0.166 0.000 2.315 308 I HA 0.318 4.488 4.170 0.001 0.000 0.291 308 I C 0.233 176.396 176.117 0.077 0.000 1.006 308 I CA -0.519 60.875 61.300 0.156 0.000 1.265 308 I CB 1.197 39.340 38.000 0.239 0.000 1.387 308 I HN 0.338 nan 8.210 nan 0.000 0.475 309 V N 1.927 121.873 119.914 0.054 0.000 3.166 309 V HA 0.550 4.671 4.120 0.001 0.000 0.317 309 V C 0.263 176.361 176.094 0.007 0.000 1.136 309 V CA -0.612 61.691 62.300 0.005 0.000 1.035 309 V CB 1.806 33.630 31.823 0.001 0.000 1.110 309 V HN 0.761 nan 8.190 nan 0.000 0.450 310 D N 0.247 120.642 120.400 -0.009 0.000 2.340 310 D HA 0.310 4.951 4.640 0.001 0.000 0.220 310 D C 0.582 176.886 176.300 0.007 0.000 1.039 310 D CA 0.734 54.736 54.000 0.003 0.000 0.866 310 D CB 0.141 40.941 40.800 0.000 0.000 0.913 310 D HN 0.971 nan 8.370 nan 0.000 0.523 311 A N -0.315 122.499 122.820 -0.010 0.000 2.324 311 A HA 0.759 5.080 4.320 0.001 0.000 0.330 311 A C 0.373 177.945 177.584 -0.019 0.000 1.165 311 A CA -0.167 51.854 52.037 -0.027 0.000 0.813 311 A CB 1.575 20.526 19.000 -0.080 0.000 1.197 311 A HN 0.270 nan 8.150 nan 0.000 0.484 312 G N -0.106 108.685 108.800 -0.016 0.000 3.086 312 G HA2 0.460 4.420 3.960 0.001 0.000 0.282 312 G HA3 0.460 4.420 3.960 0.001 0.000 0.282 312 G C 0.764 175.639 174.900 -0.041 0.000 1.343 312 G CA -0.045 45.045 45.100 -0.016 0.000 0.895 312 G HN 1.053 nan 8.290 nan 0.000 0.557 313 M N 0.606 120.175 119.600 -0.052 0.000 2.435 313 M HA -0.068 4.412 4.480 0.001 0.000 0.262 313 M C 1.795 178.072 176.300 -0.040 0.000 1.065 313 M CA 2.014 57.263 55.300 -0.085 0.000 1.076 313 M CB -0.647 31.889 32.600 -0.107 0.000 1.403 313 M HN 0.497 nan 8.290 nan 0.000 0.454 314 N N 0.824 119.532 118.700 0.014 0.000 2.309 314 N HA -0.181 4.559 4.740 0.001 0.000 0.182 314 N C 0.778 176.274 175.510 -0.023 0.000 1.018 314 N CA 1.682 54.746 53.050 0.023 0.000 0.876 314 N CB -0.562 37.971 38.487 0.078 0.000 0.972 314 N HN 0.542 nan 8.380 nan 0.000 0.434 315 D N 0.167 120.564 120.400 -0.006 0.000 2.269 315 D HA 0.076 4.716 4.640 0.001 0.000 0.220 315 D C 0.108 176.458 176.300 0.084 0.000 0.962 315 D CA 0.322 54.345 54.000 0.039 0.000 0.884 315 D CB 0.511 41.324 40.800 0.021 0.000 1.023 315 D HN 0.193 nan 8.370 nan 0.000 0.484 316 L N 0.969 122.194 121.223 0.002 0.000 2.491 316 L HA 0.338 4.678 4.340 0.001 0.000 0.267 316 L C -0.123 176.693 176.870 -0.090 0.000 0.971 316 L CA -0.221 54.611 54.840 -0.013 0.000 0.857 316 L CB 2.034 44.038 42.059 -0.091 0.000 1.226 316 L HN -0.166 nan 8.230 nan 0.000 0.408 317 I N 3.177 123.703 120.570 -0.074 0.000 3.427 317 I HA 0.064 4.235 4.170 0.001 0.000 0.288 317 I C 1.872 177.870 176.117 -0.198 0.000 1.249 317 I CA 0.236 61.447 61.300 -0.148 0.000 1.421 317 I CB 0.099 38.014 38.000 -0.142 0.000 1.086 317 I HN 0.783 nan 8.210 nan 0.000 0.448 318 R N 1.297 121.758 120.500 -0.064 0.000 2.094 318 R HA -0.191 4.150 4.340 0.001 0.000 0.239 318 R C -0.517 175.797 176.300 0.023 0.000 1.137 318 R CA 2.017 58.163 56.100 0.076 0.000 0.943 318 R CB -1.998 28.521 30.300 0.364 0.000 0.850 318 R HN 0.353 nan 8.270 nan 0.000 0.433 319 P HA -0.159 nan 4.420 nan 0.000 0.215 319 P C 1.400 178.502 177.300 -0.329 0.000 1.153 319 P CA 1.435 64.515 63.100 -0.033 0.000 0.853 319 P CB -0.023 31.632 31.700 -0.075 0.000 0.788 320 S N -0.686 114.636 115.700 -0.629 0.000 2.355 320 S HA -0.120 4.351 4.470 0.001 0.000 0.222 320 S C 1.754 176.185 174.600 -0.282 0.000 1.031 320 S CA 1.461 59.224 58.200 -0.730 0.000 0.993 320 S CB -0.914 61.959 63.200 -0.545 0.000 0.859 320 S HN 0.165 nan 8.310 nan 0.000 0.453 321 I N -3.163 117.212 120.570 -0.325 0.000 3.645 321 I HA 0.267 4.438 4.170 0.001 0.000 0.300 321 I C 0.895 176.853 176.117 -0.265 0.000 1.260 321 I CA 0.362 61.456 61.300 -0.343 0.000 1.365 321 I CB -0.099 37.591 38.000 -0.517 0.000 1.077 321 I HN 0.153 nan 8.210 nan 0.000 0.439 322 Y N 1.425 121.738 120.300 0.021 0.000 2.481 322 Y HA 0.344 4.895 4.550 0.001 0.000 0.247 322 Y C 0.567 176.511 175.900 0.074 0.000 1.151 322 Y CA -1.348 56.773 58.100 0.036 0.000 1.238 322 Y CB -0.497 37.969 38.460 0.011 0.000 1.179 322 Y HN 0.190 nan 8.280 nan 0.000 0.524 323 N N 0.301 119.145 118.700 0.240 0.000 2.721 323 N HA -0.176 4.565 4.740 0.001 0.000 0.249 323 N C 0.162 175.822 175.510 0.250 0.000 1.072 323 N CA 0.786 54.005 53.050 0.282 0.000 0.710 323 N CB -0.860 37.764 38.487 0.229 0.000 0.993 323 N HN 0.336 nan 8.380 nan 0.000 0.547 324 A N 0.176 123.139 122.820 0.237 0.000 2.371 324 A HA 0.332 4.653 4.320 0.001 0.000 0.257 324 A C -0.069 177.640 177.584 0.207 0.000 1.089 324 A CA -0.300 51.836 52.037 0.165 0.000 0.794 324 A CB 0.363 19.443 19.000 0.133 0.000 1.029 324 A HN 0.351 nan 8.150 nan 0.000 0.488 325 Y N 2.572 122.877 120.300 0.007 0.000 2.350 325 Y HA 0.359 4.910 4.550 0.001 0.000 0.340 325 Y C 0.057 175.953 175.900 -0.007 0.000 1.006 325 Y CA 0.182 58.328 58.100 0.076 0.000 1.166 325 Y CB 0.463 38.983 38.460 0.100 0.000 1.168 325 Y HN 0.671 nan 8.280 nan 0.000 0.502 326 H N 5.045 123.959 119.070 -0.260 0.000 2.547 326 H HA 0.132 4.689 4.556 0.001 0.000 0.342 326 H C -1.001 174.072 175.328 -0.426 0.000 1.048 326 H CA -0.851 55.128 56.048 -0.114 0.000 1.204 326 H CB 1.217 30.964 29.762 -0.026 0.000 1.493 326 H HN 0.724 nan 8.280 nan 0.000 0.511 327 H N 3.161 122.132 119.070 -0.165 0.000 2.803 327 H HA 0.223 4.779 4.556 0.001 0.000 0.330 327 H C -0.376 174.871 175.328 -0.134 0.000 1.057 327 H CA 0.181 56.145 56.048 -0.141 0.000 1.458 327 H CB 0.169 29.871 29.762 -0.099 0.000 1.470 327 H HN 0.441 nan 8.280 nan 0.000 0.560 328 I N 7.495 127.796 120.570 -0.449 0.000 2.406 328 I HA 0.272 4.443 4.170 0.001 0.000 0.290 328 I C -0.335 175.600 176.117 -0.304 0.000 0.999 328 I CA -0.759 60.372 61.300 -0.281 0.000 1.124 328 I CB 1.248 39.144 38.000 -0.173 0.000 1.289 328 I HN 0.537 nan 8.210 nan 0.000 0.441 329 I N 4.624 125.104 120.570 -0.150 0.000 2.785 329 I HA 0.704 4.875 4.170 0.001 0.000 0.302 329 I C -2.783 173.359 176.117 0.042 0.000 1.069 329 I CA -2.548 58.735 61.300 -0.028 0.000 1.045 329 I CB 2.389 40.444 38.000 0.092 0.000 1.236 329 I HN 0.194 nan 8.210 nan 0.000 0.429 330 P HA 0.110 nan 4.420 nan 0.000 0.275 330 P C 0.705 178.129 177.300 0.207 0.000 1.227 330 P CA -0.264 62.906 63.100 0.116 0.000 0.781 330 P CB 2.095 33.847 31.700 0.087 0.000 0.906 331 V N 2.303 122.312 119.914 0.158 0.000 2.515 331 V HA -0.138 3.983 4.120 0.001 0.000 0.250 331 V C 1.043 177.280 176.094 0.239 0.000 1.058 331 V CA 1.785 64.177 62.300 0.152 0.000 1.064 331 V CB -0.771 31.124 31.823 0.120 0.000 0.675 331 V HN 0.600 nan 8.190 nan 0.000 0.461 332 E N 0.172 120.496 120.200 0.207 0.000 2.191 332 E HA 0.373 4.723 4.350 0.001 0.000 0.263 332 E C -0.332 176.336 176.600 0.114 0.000 0.881 332 E CA -0.333 56.175 56.400 0.179 0.000 0.757 332 E CB 1.538 31.308 29.700 0.117 0.000 1.147 332 E HN 0.377 nan 8.360 nan 0.000 0.414 333 T N 0.968 115.553 114.554 0.052 0.000 2.897 333 T HA 0.491 4.841 4.350 0.001 0.000 0.294 333 T C -0.004 174.673 174.700 -0.039 0.000 1.004 333 T CA -0.612 61.442 62.100 -0.076 0.000 1.106 333 T CB 1.394 70.087 68.868 -0.292 0.000 0.949 333 T HN 0.299 nan 8.240 nan 0.000 0.520 334 K N 0.283 120.659 120.400 -0.040 0.000 2.367 334 K HA 0.406 4.726 4.320 0.001 0.000 0.272 334 K C -0.073 176.509 176.600 -0.031 0.000 1.046 334 K CA -1.004 55.267 56.287 -0.026 0.000 0.895 334 K CB 1.765 34.257 32.500 -0.014 0.000 1.512 334 K HN 0.818 nan 8.250 nan 0.000 0.433 340 V N 5.211 125.145 119.914 0.034 0.000 2.394 340 V HA 0.963 5.084 4.120 0.001 0.000 0.282 340 V C 0.428 176.559 176.094 0.061 0.000 1.031 340 V CA 0.532 62.860 62.300 0.046 0.000 0.881 340 V CB 1.103 32.953 31.823 0.044 0.000 0.982 340 V HN 1.409 nan 8.190 nan 0.000 0.451 341 A N 3.658 126.477 122.820 -0.001 0.000 2.587 341 A HA 0.733 5.053 4.320 0.001 0.000 0.293 341 A C -1.409 176.119 177.584 -0.093 0.000 1.087 341 A CA -0.753 51.256 52.037 -0.047 0.000 0.692 341 A CB 1.513 20.515 19.000 0.003 0.000 1.291 341 A HN 0.646 nan 8.150 nan 0.000 0.407 342 D N 1.389 121.674 120.400 -0.192 0.000 2.317 342 D HA 0.427 5.068 4.640 0.001 0.000 0.252 342 D C -0.271 176.067 176.300 0.063 0.000 1.174 342 D CA 0.529 54.479 54.000 -0.084 0.000 0.866 342 D CB 0.699 41.434 40.800 -0.109 0.000 1.127 342 D HN 0.391 nan 8.370 nan 0.000 0.467 343 I N 3.197 123.820 120.570 0.088 0.000 2.312 343 I HA 0.207 4.377 4.170 0.001 0.000 0.291 343 I C 0.268 176.489 176.117 0.174 0.000 1.031 343 I CA -0.780 60.587 61.300 0.112 0.000 1.293 343 I CB 0.690 38.725 38.000 0.058 0.000 1.403 343 I HN 0.071 nan 8.210 nan 0.000 0.484 344 V N 2.895 122.922 119.914 0.188 0.000 3.001 344 V HA 0.947 5.067 4.120 0.001 0.000 0.314 344 V C 0.198 176.368 176.094 0.128 0.000 1.099 344 V CA -0.516 61.906 62.300 0.202 0.000 0.989 344 V CB 1.414 33.389 31.823 0.252 0.000 1.040 344 V HN 0.694 nan 8.190 nan 0.000 0.434 345 G N 0.624 109.484 108.800 0.100 0.000 2.583 345 G HA2 0.667 4.627 3.960 0.001 0.000 0.280 345 G HA3 0.667 4.627 3.960 0.001 0.000 0.280 345 G C -1.726 173.211 174.900 0.061 0.000 1.376 345 G CA -0.832 44.304 45.100 0.060 0.000 1.043 345 G HN 0.662 nan 8.290 nan 0.000 0.538 346 P HA 0.135 nan 4.420 nan 0.000 0.235 346 P C 0.602 177.909 177.300 0.011 0.000 1.177 346 P CA 0.075 63.200 63.100 0.041 0.000 0.785 346 P CB 0.392 32.117 31.700 0.041 0.000 0.885 347 I N 0.984 121.558 120.570 0.007 0.000 2.710 347 I HA -0.073 4.098 4.170 0.001 0.000 0.286 347 I C 1.244 177.346 176.117 -0.024 0.000 1.181 347 I CA -0.320 60.964 61.300 -0.027 0.000 1.430 347 I CB -0.133 37.889 38.000 0.036 0.000 1.367 347 I HN -0.003 nan 8.210 nan 0.000 0.577 348 C N 7.569 126.817 119.300 -0.086 0.000 3.424 348 C HA 0.159 4.619 4.460 0.001 0.000 0.577 348 C C 0.399 175.399 174.990 0.017 0.000 1.086 348 C CA -0.099 58.888 59.018 -0.051 0.000 1.153 348 C CB -2.042 25.643 27.740 -0.091 0.000 1.411 348 C HN 0.572 nan 8.230 nan 0.000 0.636 349 E N 0.514 120.750 120.200 0.061 0.000 2.292 349 E HA 0.195 4.546 4.350 0.001 0.000 0.272 349 E C 0.721 177.376 176.600 0.091 0.000 0.881 349 E CA -0.254 56.206 56.400 0.100 0.000 0.754 349 E CB 1.852 31.644 29.700 0.153 0.000 1.201 349 E HN 0.262 nan 8.360 nan 0.000 0.425 350 T N 1.307 115.913 114.554 0.087 0.000 2.759 350 T HA -0.119 4.231 4.350 0.001 0.000 0.269 350 T C 1.485 176.299 174.700 0.191 0.000 1.042 350 T CA 1.625 63.788 62.100 0.104 0.000 1.140 350 T CB -0.013 68.902 68.868 0.078 0.000 0.864 350 T HN 0.650 nan 8.240 nan 0.000 0.455 351 G N 1.028 109.943 108.800 0.191 0.000 2.776 351 G HA2 -0.052 3.909 3.960 0.001 0.000 0.209 351 G HA3 -0.052 3.909 3.960 0.001 0.000 0.209 351 G C 0.258 175.256 174.900 0.164 0.000 1.145 351 G CA -0.105 45.159 45.100 0.273 0.000 0.791 351 G HN 0.427 nan 8.290 nan 0.000 0.530 352 D N 0.741 121.227 120.400 0.143 0.000 2.470 352 D HA 0.368 5.008 4.640 0.001 0.000 0.226 352 D C -0.138 176.247 176.300 0.141 0.000 1.196 352 D CA -0.661 53.367 54.000 0.046 0.000 0.979 352 D CB -0.512 40.326 40.800 0.064 0.000 1.059 352 D HN 0.205 nan 8.370 nan 0.000 0.515 353 F N 0.409 120.384 119.950 0.042 0.000 2.629 353 F HA 0.492 5.019 4.527 0.001 0.000 0.316 353 F C -0.277 175.533 175.800 0.018 0.000 1.081 353 F CA -1.111 56.917 58.000 0.046 0.000 0.954 353 F CB 1.056 40.094 39.000 0.064 0.000 1.337 353 F HN -0.041 nan 8.300 nan 0.000 0.474 354 L N 0.972 122.329 121.223 0.225 0.000 2.609 354 L HA 0.662 5.003 4.340 0.001 0.000 0.230 354 L C 0.375 177.372 176.870 0.211 0.000 1.064 354 L CA 0.373 55.269 54.840 0.092 0.000 0.873 354 L CB 0.698 42.761 42.059 0.007 0.000 1.139 354 L HN 0.867 nan 8.230 nan 0.000 0.490 355 A N 0.479 123.478 122.820 0.299 0.000 2.589 355 A HA 0.746 5.066 4.320 0.001 0.000 0.296 355 A C -1.575 176.066 177.584 0.094 0.000 1.062 355 A CA -0.355 51.789 52.037 0.179 0.000 0.686 355 A CB 1.449 20.469 19.000 0.033 0.000 1.282 355 A HN 0.011 nan 8.150 nan 0.000 0.404 356 L N 1.351 122.561 121.223 -0.023 0.000 2.386 356 L HA 0.471 4.812 4.340 0.001 0.000 0.271 356 L C -0.696 176.131 176.870 -0.071 0.000 0.993 356 L CA -0.815 53.936 54.840 -0.148 0.000 0.819 356 L CB 1.851 43.698 42.059 -0.354 0.000 1.294 356 L HN 0.841 nan 8.230 nan 0.000 0.414 357 D N 1.529 121.876 120.400 -0.088 0.000 2.697 357 D HA -0.199 4.441 4.640 0.001 0.000 0.235 357 D C -0.078 176.222 176.300 0.001 0.000 1.167 357 D CA 0.864 54.831 54.000 -0.055 0.000 0.656 357 D CB -0.494 40.275 40.800 -0.051 0.000 1.025 357 D HN 0.380 nan 8.370 nan 0.000 0.419 358 R N 1.004 121.507 120.500 0.006 0.000 2.393 358 R HA 0.372 4.712 4.340 0.001 0.000 0.310 358 R C -0.480 175.839 176.300 0.032 0.000 0.968 358 R CA -0.557 55.567 56.100 0.040 0.000 0.867 358 R CB 1.045 31.359 30.300 0.024 0.000 1.124 358 R HN 0.062 nan 8.270 nan 0.000 0.450 359 E N 4.186 124.419 120.200 0.055 0.000 2.223 359 E HA 0.325 4.675 4.350 0.001 0.000 0.282 359 E C -0.812 175.806 176.600 0.030 0.000 1.046 359 E CA -0.218 56.208 56.400 0.042 0.000 0.857 359 E CB 0.601 30.334 29.700 0.056 0.000 1.055 359 E HN 0.552 nan 8.360 nan 0.000 0.409 360 I N 2.862 123.437 120.570 0.008 0.000 2.913 360 I HA 0.181 4.352 4.170 0.001 0.000 0.302 360 I C -0.830 175.280 176.117 -0.011 0.000 1.246 360 I CA -0.971 60.325 61.300 -0.006 0.000 1.010 360 I CB 1.755 39.741 38.000 -0.022 0.000 1.259 360 I HN 0.633 nan 8.210 nan 0.000 0.434 361 E N 5.577 125.770 120.200 -0.011 0.000 2.413 361 E HA 0.053 4.404 4.350 0.001 0.000 0.263 361 E C -0.781 175.804 176.600 -0.026 0.000 1.015 361 E CA -0.303 56.087 56.400 -0.018 0.000 0.916 361 E CB 0.597 30.286 29.700 -0.018 0.000 0.947 361 E HN 0.445 nan 8.360 nan 0.000 0.440 362 E N 1.663 121.842 120.200 -0.035 0.000 2.465 362 E HA 0.036 4.387 4.350 0.001 0.000 0.260 362 E C -0.042 176.538 176.600 -0.033 0.000 0.980 362 E CA 0.062 56.435 56.400 -0.044 0.000 0.927 362 E CB 0.921 30.589 29.700 -0.053 0.000 0.934 362 E HN 0.471 nan 8.360 nan 0.000 0.459 363 V N 0.410 120.304 119.914 -0.033 0.000 3.019 363 V HA 0.502 4.623 4.120 0.001 0.000 0.317 363 V C -0.459 175.613 176.094 -0.037 0.000 1.094 363 V CA -1.006 61.274 62.300 -0.033 0.000 1.000 363 V CB 1.924 33.728 31.823 -0.032 0.000 1.060 363 V HN 0.596 nan 8.190 nan 0.000 0.443 364 Q N 0.517 120.287 119.800 -0.051 0.000 2.416 364 Q HA 0.509 4.849 4.340 0.001 0.000 0.279 364 Q C -0.600 175.347 176.000 -0.089 0.000 1.101 364 Q CA -1.036 54.734 55.803 -0.054 0.000 0.830 364 Q CB 2.479 31.187 28.738 -0.050 0.000 1.402 364 Q HN 0.815 nan 8.270 nan 0.000 0.445 365 R N -0.064 120.384 120.500 -0.088 0.000 2.523 365 R HA -0.013 4.328 4.340 0.001 0.000 0.281 365 R C 0.657 176.851 176.300 -0.177 0.000 0.969 365 R CA 1.907 57.922 56.100 -0.143 0.000 1.093 365 R CB -0.357 29.866 30.300 -0.128 0.000 0.917 365 R HN 0.929 nan 8.270 nan 0.000 0.408 366 G N 2.660 111.313 108.800 -0.246 0.000 2.258 366 G HA2 -0.277 3.684 3.960 0.001 0.000 0.233 366 G HA3 -0.277 3.684 3.960 0.001 0.000 0.233 366 G C -0.151 174.440 174.900 -0.515 0.000 1.006 366 G CA 0.257 45.168 45.100 -0.314 0.000 0.620 366 G HN 0.657 nan 8.290 nan 0.000 0.511 367 E N -0.104 119.864 120.200 -0.386 0.000 2.373 367 E HA 0.509 4.860 4.350 0.001 0.000 0.263 367 E C -0.627 175.702 176.600 -0.452 0.000 1.073 367 E CA -0.375 55.793 56.400 -0.387 0.000 0.894 367 E CB 0.525 30.128 29.700 -0.163 0.000 1.008 367 E HN 0.381 nan 8.360 nan 0.000 0.420 368 Y N 0.734 121.014 120.300 -0.033 0.000 2.361 368 Y HA 0.375 4.926 4.550 0.001 0.000 0.332 368 Y C 0.044 175.922 175.900 -0.036 0.000 1.101 368 Y CA -0.674 57.401 58.100 -0.043 0.000 1.137 368 Y CB 0.809 39.240 38.460 -0.048 0.000 1.207 368 Y HN 0.210 nan 8.280 nan 0.000 0.463 369 L N 2.539 123.827 121.223 0.109 0.000 2.342 369 L HA 0.856 5.197 4.340 0.001 0.000 0.271 369 L C -0.330 176.540 176.870 -0.001 0.000 1.008 369 L CA -1.307 53.555 54.840 0.036 0.000 0.818 369 L CB 1.856 43.911 42.059 -0.005 0.000 1.296 369 L HN 0.714 nan 8.230 nan 0.000 0.427 370 A N 2.463 125.265 122.820 -0.031 0.000 2.260 370 A HA 0.664 4.984 4.320 0.001 0.000 0.314 370 A C -0.534 176.994 177.584 -0.092 0.000 1.257 370 A CA -0.472 51.519 52.037 -0.077 0.000 0.871 370 A CB 0.944 19.895 19.000 -0.082 0.000 1.166 370 A HN 0.402 nan 8.150 nan 0.000 0.522 371 V N 5.013 124.859 119.914 -0.114 0.000 2.364 371 V HA 0.234 4.355 4.120 0.001 0.000 0.272 371 V C 0.353 176.414 176.094 -0.054 0.000 1.036 371 V CA -0.156 62.086 62.300 -0.096 0.000 0.880 371 V CB 0.522 32.264 31.823 -0.136 0.000 0.991 371 V HN 0.783 nan 8.190 nan 0.000 0.460 372 L N 3.424 124.635 121.223 -0.019 0.000 2.468 372 L HA 0.378 4.718 4.340 0.001 0.000 0.254 372 L C 1.123 178.095 176.870 0.169 0.000 1.171 372 L CA -0.346 54.476 54.840 -0.030 0.000 0.809 372 L CB 0.968 42.885 42.059 -0.238 0.000 1.155 372 L HN 0.843 nan 8.230 nan 0.000 0.473 373 S N -0.258 115.511 115.700 0.116 0.000 3.698 373 S HA -0.196 4.274 4.470 0.001 0.000 0.338 373 S C 0.456 175.324 174.600 0.446 0.000 1.089 373 S CA 0.644 58.971 58.200 0.212 0.000 0.991 373 S CB -1.334 61.977 63.200 0.184 0.000 0.909 373 S HN 0.854 nan 8.310 nan 0.000 0.485 374 A N -0.198 122.806 122.820 0.307 0.000 2.465 374 A HA 0.649 4.970 4.320 0.001 0.000 0.255 374 A C 1.751 179.520 177.584 0.309 0.000 1.274 374 A CA 0.602 52.843 52.037 0.340 0.000 0.920 374 A CB -0.154 18.974 19.000 0.214 0.000 1.033 374 A HN 0.838 nan 8.150 nan 0.000 0.516 375 G N -0.664 108.276 108.800 0.234 0.000 2.712 375 G HA2 0.396 4.356 3.960 0.001 0.000 0.212 375 G HA3 0.396 4.356 3.960 0.001 0.000 0.212 375 G C 0.555 175.576 174.900 0.200 0.000 1.142 375 G CA 0.846 46.103 45.100 0.262 0.000 0.789 375 G HN 0.811 nan 8.290 nan 0.000 0.535 376 A N -0.674 122.256 122.820 0.183 0.000 2.343 376 A HA 0.622 4.942 4.320 0.001 0.000 0.316 376 A C -0.220 177.429 177.584 0.109 0.000 1.104 376 A CA -0.850 51.191 52.037 0.006 0.000 0.768 376 A CB 0.545 19.597 19.000 0.086 0.000 1.213 376 A HN 0.679 nan 8.150 nan 0.000 0.456 377 Y N 0.286 120.684 120.300 0.165 0.000 3.491 377 Y HA -0.311 4.239 4.550 0.001 0.000 0.215 377 Y C 1.323 177.319 175.900 0.159 0.000 1.219 377 Y CA 1.092 59.289 58.100 0.161 0.000 1.485 377 Y CB -1.589 36.997 38.460 0.211 0.000 1.450 377 Y HN 0.977 nan 8.280 nan 0.000 0.603 378 G N -0.856 108.033 108.800 0.150 0.000 2.495 378 G HA2 0.075 4.035 3.960 0.001 0.000 0.219 378 G HA3 0.075 4.035 3.960 0.001 0.000 0.219 378 G C 0.859 175.760 174.900 0.001 0.000 1.875 378 G CA 0.258 45.447 45.100 0.148 0.000 0.757 378 G HN 0.308 nan 8.290 nan 0.000 0.682 379 F N 2.574 122.258 119.950 -0.443 0.000 2.202 379 F HA -0.014 4.514 4.527 0.001 0.000 0.301 379 F C 2.816 178.425 175.800 -0.319 0.000 1.082 379 F CA 1.598 59.316 58.000 -0.470 0.000 1.313 379 F CB 0.057 38.617 39.000 -0.733 0.000 1.024 379 F HN 0.207 nan 8.300 nan 0.000 0.495 380 A N -0.068 122.639 122.820 -0.188 0.000 1.986 380 A HA -0.222 4.099 4.320 0.001 0.000 0.220 380 A C 2.020 179.636 177.584 0.053 0.000 1.171 380 A CA 1.988 53.926 52.037 -0.165 0.000 0.640 380 A CB -0.674 18.263 19.000 -0.106 0.000 0.811 380 A HN 0.508 nan 8.150 nan 0.000 0.451 381 M N -0.593 119.015 119.600 0.012 0.000 2.404 381 M HA 0.154 4.634 4.480 0.001 0.000 0.271 381 M C 0.570 176.825 176.300 -0.075 0.000 1.128 381 M CA -0.130 55.186 55.300 0.028 0.000 0.982 381 M CB 0.418 33.068 32.600 0.082 0.000 1.445 381 M HN 0.240 nan 8.290 nan 0.000 0.495 382 S N 1.400 116.975 115.700 -0.209 0.000 2.549 382 S HA 0.315 4.785 4.470 0.001 0.000 0.279 382 S C 0.337 174.769 174.600 -0.281 0.000 1.321 382 S CA -0.393 57.621 58.200 -0.311 0.000 1.054 382 S CB 0.557 63.342 63.200 -0.693 0.000 0.899 382 S HN 0.491 nan 8.310 nan 0.000 0.497 383 S N 3.141 118.715 115.700 -0.209 0.000 2.823 383 S HA 0.488 4.958 4.470 0.001 0.000 0.316 383 S C -0.221 174.258 174.600 -0.201 0.000 1.116 383 S CA -0.714 57.363 58.200 -0.206 0.000 0.911 383 S CB 0.668 63.826 63.200 -0.070 0.000 1.276 383 S HN 0.842 nan 8.310 nan 0.000 0.565 384 H N -1.146 117.987 119.070 0.105 0.000 2.486 384 H HA 0.330 4.887 4.556 0.001 0.000 0.284 384 H C -0.877 174.550 175.328 0.166 0.000 1.103 384 H CA -0.455 55.672 56.048 0.131 0.000 1.089 384 H CB 0.032 29.871 29.762 0.129 0.000 1.603 384 H HN 0.516 nan 8.280 nan 0.000 0.557 385 Y N 2.170 122.525 120.300 0.092 0.000 2.805 385 Y HA -0.195 4.356 4.550 0.001 0.000 0.337 385 Y C 0.816 176.751 175.900 0.058 0.000 1.252 385 Y CA 0.458 58.591 58.100 0.055 0.000 1.515 385 Y CB -0.234 38.235 38.460 0.016 0.000 1.305 385 Y HN 0.474 nan 8.280 nan 0.000 0.600 386 N N 4.176 122.694 118.700 -0.303 0.000 2.741 386 N HA -0.256 4.485 4.740 0.001 0.000 0.251 386 N C -0.389 175.071 175.510 -0.083 0.000 1.112 386 N CA 0.385 53.271 53.050 -0.274 0.000 0.750 386 N CB -0.549 37.738 38.487 -0.333 0.000 1.119 386 N HN 0.657 nan 8.380 nan 0.000 0.561 387 M N -1.438 118.165 119.600 0.006 0.000 2.302 387 M HA -0.217 4.263 4.480 0.001 0.000 0.200 387 M C -0.484 175.880 176.300 0.106 0.000 0.366 387 M CA 1.441 56.758 55.300 0.029 0.000 0.440 387 M CB -1.510 31.040 32.600 -0.085 0.000 1.475 387 M HN 0.209 nan 8.290 nan 0.000 0.905 388 R N 0.580 121.180 120.500 0.167 0.000 2.207 388 R HA 0.451 4.791 4.340 0.001 0.000 0.334 388 R C -2.125 174.355 176.300 0.301 0.000 1.013 388 R CA -1.590 54.637 56.100 0.211 0.000 0.858 388 R CB 0.811 31.195 30.300 0.141 0.000 1.094 388 R HN 0.048 nan 8.270 nan 0.000 0.457 389 P HA 0.058 nan 4.420 nan 0.000 0.268 389 P C -0.346 177.111 177.300 0.261 0.000 1.205 389 P CA -0.114 63.159 63.100 0.287 0.000 0.771 389 P CB 0.639 32.429 31.700 0.149 0.000 0.858 390 R N 1.340 122.023 120.500 0.305 0.000 2.649 390 R HA 0.547 4.888 4.340 0.001 0.000 0.270 390 R C 0.478 176.953 176.300 0.292 0.000 1.105 390 R CA -0.564 55.685 56.100 0.248 0.000 1.193 390 R CB 0.149 30.566 30.300 0.195 0.000 1.120 390 R HN 0.486 nan 8.270 nan 0.000 0.561 391 A N 0.971 124.025 122.820 0.390 0.000 2.386 391 A HA 0.510 4.830 4.320 0.001 0.000 0.248 391 A C 0.043 177.798 177.584 0.286 0.000 1.082 391 A CA -0.238 51.989 52.037 0.316 0.000 0.789 391 A CB 0.271 19.478 19.000 0.345 0.000 1.025 391 A HN 0.760 nan 8.150 nan 0.000 0.490 392 A N 1.157 124.061 122.820 0.139 0.000 2.406 392 A HA 0.489 4.810 4.320 0.001 0.000 0.243 392 A C 0.185 177.780 177.584 0.019 0.000 1.082 392 A CA 0.030 52.092 52.037 0.042 0.000 0.786 392 A CB 0.045 19.056 19.000 0.017 0.000 1.029 392 A HN 0.808 nan 8.150 nan 0.000 0.495 393 E N -0.018 120.131 120.200 -0.084 0.000 2.210 393 E HA 0.537 4.888 4.350 0.001 0.000 0.266 393 E C -1.550 174.961 176.600 -0.149 0.000 0.883 393 E CA -0.611 55.761 56.400 -0.046 0.000 0.761 393 E CB 2.200 31.846 29.700 -0.090 0.000 1.156 393 E HN 0.360 nan 8.360 nan 0.000 0.412 394 V N 3.325 123.160 119.914 -0.131 0.000 2.656 394 V HA 0.356 4.477 4.120 0.001 0.000 0.307 394 V C -0.915 175.137 176.094 -0.069 0.000 1.051 394 V CA -0.896 61.247 62.300 -0.262 0.000 0.893 394 V CB 1.874 33.392 31.823 -0.509 0.000 0.999 394 V HN 0.490 nan 8.190 nan 0.000 0.426 395 L N 5.689 126.846 121.223 -0.110 0.000 2.296 395 L HA 0.738 5.079 4.340 0.001 0.000 0.286 395 L C -0.538 176.288 176.870 -0.073 0.000 1.023 395 L CA 0.089 54.897 54.840 -0.054 0.000 0.812 395 L CB 1.689 43.687 42.059 -0.102 0.000 1.223 395 L HN 0.463 nan 8.230 nan 0.000 0.421 396 V N 4.634 124.521 119.914 -0.045 0.000 2.513 396 V HA 0.572 4.693 4.120 0.001 0.000 0.299 396 V C -0.470 175.595 176.094 -0.049 0.000 1.035 396 V CA -0.651 61.624 62.300 -0.042 0.000 0.889 396 V CB 1.677 33.483 31.823 -0.029 0.000 0.988 396 V HN 0.810 nan 8.190 nan 0.000 0.440 397 E N 4.103 124.280 120.200 -0.038 0.000 2.361 397 E HA 0.261 4.611 4.350 0.001 0.000 0.270 397 E C -0.392 176.201 176.600 -0.011 0.000 0.911 397 E CA -0.607 55.765 56.400 -0.047 0.000 0.818 397 E CB 0.669 30.337 29.700 -0.054 0.000 1.332 397 E HN 0.706 nan 8.360 nan 0.000 0.402 398 N N 3.688 122.393 118.700 0.008 0.000 2.669 398 N HA -0.259 4.482 4.740 0.001 0.000 0.266 398 N C 0.553 176.091 175.510 0.047 0.000 1.024 398 N CA 2.062 55.139 53.050 0.045 0.000 0.766 398 N CB -1.169 37.343 38.487 0.041 0.000 0.898 398 N HN 1.008 nan 8.380 nan 0.000 0.548 399 G N -1.260 107.576 108.800 0.061 0.000 2.234 399 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 399 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 399 G C 0.182 175.108 174.900 0.044 0.000 0.987 399 G CA 1.260 46.400 45.100 0.065 0.000 0.625 399 G HN 1.738 nan 8.290 nan 0.000 0.532 400 S N -0.962 114.753 115.700 0.024 0.000 2.687 400 S HA 0.827 5.297 4.470 0.001 0.000 0.283 400 S C -0.335 174.267 174.600 0.003 0.000 1.170 400 S CA -0.140 58.068 58.200 0.013 0.000 1.008 400 S CB 2.865 66.065 63.200 0.001 0.000 1.026 400 S HN 1.093 nan 8.310 nan 0.000 0.541 401 V N 1.457 121.375 119.914 0.005 0.000 2.709 401 V HA 0.645 4.766 4.120 0.001 0.000 0.308 401 V C -0.617 175.456 176.094 -0.035 0.000 1.062 401 V CA -0.720 61.577 62.300 -0.005 0.000 0.901 401 V CB 1.982 33.850 31.823 0.075 0.000 1.003 401 V HN 1.026 nan 8.190 nan 0.000 0.425 402 K N 3.917 124.254 120.400 -0.105 0.000 2.541 402 K HA 0.542 4.862 4.320 0.001 0.000 0.250 402 K C -1.453 175.005 176.600 -0.237 0.000 0.950 402 K CA -0.829 55.371 56.287 -0.145 0.000 0.805 402 K CB 1.842 34.245 32.500 -0.162 0.000 1.166 402 K HN 0.553 nan 8.250 nan 0.000 0.430 403 L N 7.349 128.431 121.223 -0.234 0.000 2.456 403 L HA 0.201 4.541 4.340 0.001 0.000 0.277 403 L C 0.486 177.183 176.870 -0.288 0.000 1.124 403 L CA 0.508 55.172 54.840 -0.294 0.000 0.880 403 L CB 0.213 42.175 42.059 -0.162 0.000 1.192 403 L HN 0.772 nan 8.230 nan 0.000 0.463 404 I N 1.283 121.679 120.570 -0.290 0.000 3.968 404 I HA 0.381 4.551 4.170 0.001 0.000 0.328 404 I C 0.612 176.653 176.117 -0.127 0.000 1.290 404 I CA -0.140 60.973 61.300 -0.311 0.000 1.163 404 I CB -0.042 37.798 38.000 -0.267 0.000 1.024 404 I HN 0.573 nan 8.210 nan 0.000 0.413 405 R N 1.982 122.391 120.500 -0.151 0.000 2.508 405 R HA 0.389 4.729 4.340 0.001 0.000 0.283 405 R C -1.076 175.166 176.300 -0.098 0.000 1.120 405 R CA -0.609 55.419 56.100 -0.119 0.000 0.958 405 R CB 1.762 31.930 30.300 -0.219 0.000 1.215 405 R HN 0.063 nan 8.270 nan 0.000 0.427 406 K N 2.558 122.923 120.400 -0.060 0.000 2.355 406 K HA 0.095 4.415 4.320 0.001 0.000 0.270 406 K C 0.170 176.756 176.600 -0.024 0.000 1.003 406 K CA -0.169 56.099 56.287 -0.032 0.000 0.957 406 K CB 0.713 33.199 32.500 -0.023 0.000 0.939 406 K HN 0.415 nan 8.250 nan 0.000 0.482 407 R N 2.288 122.793 120.500 0.009 0.000 2.538 407 R HA -0.068 4.272 4.340 0.001 0.000 0.282 407 R C -0.370 175.919 176.300 -0.019 0.000 1.009 407 R CA 0.380 56.496 56.100 0.027 0.000 1.063 407 R CB 0.400 30.723 30.300 0.037 0.000 0.945 407 R HN 0.536 nan 8.270 nan 0.000 0.414 408 E N 1.997 122.188 120.200 -0.016 0.000 2.392 408 E HA 0.016 4.367 4.350 0.001 0.000 0.256 408 E C -0.395 176.183 176.600 -0.036 0.000 1.145 408 E CA -0.359 55.994 56.400 -0.078 0.000 0.929 408 E CB 0.605 30.280 29.700 -0.042 0.000 0.998 408 E HN 0.667 nan 8.360 nan 0.000 0.442 409 N N -0.605 118.087 118.700 -0.014 0.000 2.545 409 N HA 0.105 4.846 4.740 0.001 0.000 0.289 409 N C -0.168 175.355 175.510 0.021 0.000 1.279 409 N CA -0.536 52.451 53.050 -0.105 0.000 0.824 409 N CB 0.014 38.432 38.487 -0.114 0.000 1.395 409 N HN 0.309 nan 8.380 nan 0.000 0.526 410 Y N -0.302 120.033 120.300 0.057 0.000 2.165 410 Y HA -0.125 4.426 4.550 0.001 0.000 0.286 410 Y C 1.458 177.374 175.900 0.025 0.000 1.155 410 Y CA 1.197 59.316 58.100 0.031 0.000 1.164 410 Y CB -0.809 37.662 38.460 0.019 0.000 0.978 410 Y HN 0.520 nan 8.280 nan 0.000 0.513 411 D N -1.087 119.423 120.400 0.184 0.000 2.133 411 D HA -0.240 4.401 4.640 0.001 0.000 0.195 411 D C 2.063 178.424 176.300 0.101 0.000 0.997 411 D CA 1.439 55.509 54.000 0.117 0.000 0.840 411 D CB -0.779 40.077 40.800 0.093 0.000 0.947 411 D HN 0.455 nan 8.370 nan 0.000 0.452 412 Y N 1.214 121.519 120.300 0.008 0.000 2.165 412 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 412 Y C 2.120 177.986 175.900 -0.056 0.000 1.155 412 Y CA 1.312 59.410 58.100 -0.004 0.000 1.164 412 Y CB -0.335 38.136 38.460 0.017 0.000 0.978 412 Y HN -0.049 nan 8.280 nan 0.000 0.513 413 I N -0.106 120.396 120.570 -0.113 0.000 2.208 413 I HA -0.249 3.922 4.170 0.001 0.000 0.245 413 I C 1.882 177.855 176.117 -0.239 0.000 1.097 413 I CA 1.805 62.890 61.300 -0.358 0.000 1.363 413 I CB -0.494 37.319 38.000 -0.311 0.000 1.051 413 I HN 0.304 nan 8.210 nan 0.000 0.413 414 V N -3.008 116.832 119.914 -0.124 0.000 3.483 414 V HA 0.154 4.275 4.120 0.001 0.000 0.301 414 V C 1.907 177.954 176.094 -0.078 0.000 1.389 414 V CA 0.067 62.318 62.300 -0.082 0.000 1.101 414 V CB 0.047 31.848 31.823 -0.038 0.000 0.971 414 V HN 0.296 nan 8.190 nan 0.000 0.434 415 E N 2.660 122.794 120.200 -0.110 0.000 2.086 415 E HA -0.185 4.165 4.350 0.001 0.000 0.200 415 E C -0.390 176.166 176.600 -0.073 0.000 1.012 415 E CA 2.491 58.843 56.400 -0.081 0.000 0.812 415 E CB -1.176 28.469 29.700 -0.092 0.000 0.743 415 E HN 0.562 nan 8.360 nan 0.000 0.453 416 P HA 0.007 nan 4.420 nan 0.000 0.231 416 P C 0.792 178.064 177.300 -0.047 0.000 1.158 416 P CA 0.851 63.910 63.100 -0.069 0.000 0.763 416 P CB 0.088 31.740 31.700 -0.080 0.000 0.805 417 S N -1.316 114.358 115.700 -0.044 0.000 2.535 417 S HA 0.129 4.599 4.470 0.001 0.000 0.214 417 S C 0.526 175.114 174.600 -0.021 0.000 0.980 417 S CA -0.335 57.847 58.200 -0.029 0.000 0.907 417 S CB -0.275 62.909 63.200 -0.027 0.000 0.790 417 S HN 0.050 nan 8.310 nan 0.000 0.510 418 L N 3.131 124.341 121.223 -0.021 0.000 2.305 418 L HA 0.306 4.646 4.340 0.001 0.000 0.281 418 L C -0.662 176.203 176.870 -0.009 0.000 1.085 418 L CA 0.217 55.050 54.840 -0.011 0.000 0.813 418 L CB 0.026 42.081 42.059 -0.007 0.000 1.157 418 L HN 0.021 nan 8.230 nan 0.000 0.436 419 D N 4.406 124.803 120.400 -0.006 0.000 2.740 419 D HA -0.248 4.392 4.640 0.001 0.000 0.231 419 D C -0.075 176.221 176.300 -0.006 0.000 1.194 419 D CA 1.514 55.511 54.000 -0.004 0.000 0.673 419 D CB -1.068 39.731 40.800 -0.001 0.000 0.995 419 D HN 0.602 nan 8.370 nan 0.000 0.411 420 I N 0.000 120.565 120.570 -0.008 0.000 2.984 420 I HA 0.000 4.171 4.170 0.001 0.000 0.288 420 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 420 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 420 I HN 0.000 nan 8.210 nan 0.000 0.494