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 2uy1_1_A DATA FIRST_RESID 12 DATA SEQUENCE SSPSAIMEHA RRLYMSKDYR SLESLFGRCL KKSYNLDLWM LYIEYVRKVS DATA SEQUENCE XXXXKLYEVY EFTLGQFENY WDSYGLYKEY IEEEGKIEDE QTRIEKIRNG DATA SEQUENCE YMRALQTPMG SLSELWKDFE NFELELNKIT GKKIVGDTLP IFQSSFQRYQ DATA SEQUENCE QIQPLIRGWS VKNAARLIDL EMENGMKLGG RPHESRMHFI HNYILDSFYY DATA SEQUENCE AEEVYFFYSE YLIGIGQKEK AKKVVERGIE MSDGMFLSLY YGLVMDEEAV DATA SEQUENCE YGDLKRKYSX XXXXXXXXXF SKELDLLRIN HLNYVLKKRG LELFRKLFIE DATA SEQUENCE LGNEGVGPHV FIYCAFIEYY ATGSRATPYN IFSSGLLKHP DSTLLKEEFF DATA SEQUENCE LFLLRIGDEE NARALFKRLE KTSRMWDSMI EYEFMVGSME LFRELVDQKM DATA SEQUENCE DAIKADAILP PLPPRXXNVQ MEGILGRYHC FLDSFNFLDL KIRDNSRLLD DATA SEQUENCE EFME 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.550 174.600 -0.083 0.000 1.055 12 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 12 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 13 S N 1.901 117.522 115.700 -0.132 0.000 2.584 13 S HA 0.475 4.952 4.470 0.011 0.000 0.270 13 S C -1.422 172.973 174.600 -0.342 0.000 1.346 13 S CA -0.331 57.690 58.200 -0.297 0.000 1.018 13 S CB 0.378 63.315 63.200 -0.438 0.000 0.899 13 S HN 0.077 nan 8.310 nan 0.000 0.542 14 P HA -0.142 nan 4.420 nan 0.000 0.216 14 P C 1.847 179.029 177.300 -0.197 0.000 1.153 14 P CA 1.908 64.852 63.100 -0.261 0.000 0.858 14 P CB -0.216 31.369 31.700 -0.193 0.000 0.789 15 S N -0.727 114.801 115.700 -0.286 0.000 2.383 15 S HA -0.076 4.400 4.470 0.011 0.000 0.227 15 S C 2.124 176.693 174.600 -0.053 0.000 1.026 15 S CA 1.051 59.210 58.200 -0.069 0.000 0.981 15 S CB -1.456 61.789 63.200 0.076 0.000 0.818 15 S HN 0.111 nan 8.310 nan 0.000 0.472 16 A N 2.124 124.886 122.820 -0.097 0.000 1.902 16 A HA 0.067 4.393 4.320 0.011 0.000 0.217 16 A C 2.220 179.796 177.584 -0.014 0.000 1.181 16 A CA 1.510 53.516 52.037 -0.051 0.000 0.623 16 A CB -0.877 18.080 19.000 -0.071 0.000 0.818 16 A HN 0.574 nan 8.150 nan 0.000 0.443 17 I N -1.511 119.039 120.570 -0.033 0.000 2.226 17 I HA -0.270 3.906 4.170 0.011 0.000 0.245 17 I C 2.636 178.753 176.117 0.000 0.000 1.100 17 I CA 1.840 63.138 61.300 -0.004 0.000 1.374 17 I CB -0.239 37.739 38.000 -0.036 0.000 1.057 17 I HN 0.397 nan 8.210 nan 0.000 0.413 18 M N 1.014 120.612 119.600 -0.003 0.000 2.117 18 M HA -0.203 4.283 4.480 0.011 0.000 0.262 18 M C 2.043 178.357 176.300 0.022 0.000 1.065 18 M CA 1.914 57.221 55.300 0.012 0.000 1.114 18 M CB -0.355 32.261 32.600 0.027 0.000 1.361 18 M HN 0.098 nan 8.290 nan 0.000 0.408 19 E N -1.385 118.836 120.200 0.035 0.000 2.058 19 E HA -0.278 4.079 4.350 0.011 0.000 0.194 19 E C 2.103 178.753 176.600 0.083 0.000 0.997 19 E CA 1.573 58.002 56.400 0.050 0.000 0.801 19 E CB -0.498 29.226 29.700 0.041 0.000 0.746 19 E HN 0.601 nan 8.360 nan 0.000 0.450 20 H N 0.684 119.726 119.070 -0.047 0.000 2.319 20 H HA -0.044 4.518 4.556 0.011 0.000 0.299 20 H C 1.880 177.158 175.328 -0.083 0.000 1.092 20 H CA 1.810 57.819 56.048 -0.064 0.000 1.302 20 H CB -0.414 29.298 29.762 -0.083 0.000 1.373 20 H HN 0.166 nan 8.280 nan 0.000 0.497 21 A N 1.192 123.921 122.820 -0.153 0.000 1.883 21 A HA -0.176 4.150 4.320 0.011 0.000 0.217 21 A C 2.548 180.072 177.584 -0.101 0.000 1.186 21 A CA 1.655 53.533 52.037 -0.266 0.000 0.624 21 A CB -0.497 18.359 19.000 -0.241 0.000 0.822 21 A HN 0.462 nan 8.150 nan 0.000 0.444 22 R N -0.996 119.500 120.500 -0.007 0.000 2.105 22 R HA -0.125 4.222 4.340 0.011 0.000 0.239 22 R C 2.481 178.839 176.300 0.096 0.000 1.135 22 R CA 1.565 57.706 56.100 0.069 0.000 0.967 22 R CB -0.303 30.033 30.300 0.061 0.000 0.861 22 R HN 0.504 nan 8.270 nan 0.000 0.442 23 R N 0.610 121.141 120.500 0.052 0.000 2.070 23 R HA -0.060 4.287 4.340 0.011 0.000 0.233 23 R C 2.401 178.713 176.300 0.020 0.000 1.137 23 R CA 1.250 57.381 56.100 0.053 0.000 0.945 23 R CB -0.304 30.047 30.300 0.086 0.000 0.845 23 R HN 0.163 nan 8.270 nan 0.000 0.430 24 L N -0.765 120.430 121.223 -0.047 0.000 2.079 24 L HA -0.240 4.106 4.340 0.011 0.000 0.210 24 L C 2.294 179.164 176.870 0.001 0.000 1.081 24 L CA 1.313 56.098 54.840 -0.092 0.000 0.752 24 L CB -0.486 41.422 42.059 -0.251 0.000 0.896 24 L HN 0.294 nan 8.230 nan 0.000 0.433 25 Y N -0.218 120.063 120.300 -0.031 0.000 2.243 25 Y HA -0.168 4.388 4.550 0.011 0.000 0.293 25 Y C 2.632 178.601 175.900 0.116 0.000 1.124 25 Y CA 1.336 59.505 58.100 0.114 0.000 1.159 25 Y CB 0.079 38.606 38.460 0.112 0.000 1.008 25 Y HN -0.005 nan 8.280 nan 0.000 0.527 26 M N -1.010 118.662 119.600 0.119 0.000 2.200 26 M HA -0.155 4.331 4.480 0.011 0.000 0.265 26 M C 2.442 178.696 176.300 -0.076 0.000 1.066 26 M CA 1.533 56.851 55.300 0.029 0.000 1.127 26 M CB -1.081 31.579 32.600 0.101 0.000 1.379 26 M HN 0.321 nan 8.290 nan 0.000 0.420 27 S N 0.460 116.111 115.700 -0.081 0.000 2.500 27 S HA -0.106 4.371 4.470 0.011 0.000 0.239 27 S C 0.746 175.192 174.600 -0.257 0.000 0.989 27 S CA 0.768 58.889 58.200 -0.130 0.000 0.951 27 S CB -0.264 62.879 63.200 -0.095 0.000 0.759 27 S HN 0.445 nan 8.310 nan 0.000 0.523 28 K N 0.992 121.145 120.400 -0.411 0.000 3.129 28 K HA -0.166 4.161 4.320 0.011 0.000 0.273 28 K C -0.805 175.345 176.600 -0.750 0.000 1.123 28 K CA 0.826 56.566 56.287 -0.911 0.000 0.800 28 K CB -1.881 30.142 32.500 -0.796 0.000 1.238 28 K HN 0.423 nan 8.250 nan 0.000 0.492 29 D N 0.402 120.576 120.400 -0.375 0.000 2.563 29 D HA 0.068 4.715 4.640 0.011 0.000 0.222 29 D C 0.623 176.874 176.300 -0.082 0.000 1.145 29 D CA -0.261 53.616 54.000 -0.206 0.000 1.001 29 D CB 0.095 40.818 40.800 -0.129 0.000 1.049 29 D HN 0.097 nan 8.370 nan 0.000 0.515 30 Y N 1.509 121.771 120.300 -0.062 0.000 2.373 30 Y HA 0.045 4.602 4.550 0.011 0.000 0.293 30 Y C 2.425 178.274 175.900 -0.085 0.000 1.129 30 Y CA 0.446 58.511 58.100 -0.059 0.000 1.226 30 Y CB -0.282 38.269 38.460 0.150 0.000 1.000 30 Y HN 0.306 nan 8.280 nan 0.000 0.549 31 R N -0.394 120.165 120.500 0.098 0.000 2.070 31 R HA -0.147 4.200 4.340 0.011 0.000 0.233 31 R C 2.463 178.741 176.300 -0.037 0.000 1.137 31 R CA 1.755 57.876 56.100 0.034 0.000 0.945 31 R CB -0.348 29.966 30.300 0.023 0.000 0.845 31 R HN 0.116 nan 8.270 nan 0.000 0.430 32 S N 0.752 116.410 115.700 -0.070 0.000 2.400 32 S HA -0.150 4.326 4.470 0.011 0.000 0.232 32 S C 1.662 176.123 174.600 -0.232 0.000 1.025 32 S CA 1.033 59.158 58.200 -0.124 0.000 0.993 32 S CB -0.194 62.935 63.200 -0.119 0.000 0.808 32 S HN 0.221 nan 8.310 nan 0.000 0.478 33 L N 1.806 122.871 121.223 -0.262 0.000 2.072 33 L HA 0.009 4.355 4.340 0.011 0.000 0.205 33 L C 2.024 178.585 176.870 -0.515 0.000 1.079 33 L CA 1.727 56.280 54.840 -0.478 0.000 0.752 33 L CB -0.479 41.319 42.059 -0.436 0.000 0.906 33 L HN 0.218 nan 8.230 nan 0.000 0.436 34 E N -1.074 118.977 120.200 -0.248 0.000 2.152 34 E HA -0.183 4.174 4.350 0.011 0.000 0.192 34 E C 2.207 178.785 176.600 -0.038 0.000 0.983 34 E CA 1.133 57.514 56.400 -0.031 0.000 0.818 34 E CB -0.171 29.578 29.700 0.082 0.000 0.758 34 E HN 0.611 nan 8.360 nan 0.000 0.467 35 S N 1.500 117.145 115.700 -0.092 0.000 2.356 35 S HA -0.165 4.311 4.470 0.011 0.000 0.223 35 S C 2.090 176.615 174.600 -0.125 0.000 1.032 35 S CA 0.762 58.912 58.200 -0.083 0.000 1.005 35 S CB -0.291 62.867 63.200 -0.070 0.000 0.867 35 S HN 0.322 nan 8.310 nan 0.000 0.449 36 L N -0.244 120.838 121.223 -0.235 0.000 1.971 36 L HA -0.131 4.216 4.340 0.011 0.000 0.215 36 L C 2.340 179.068 176.870 -0.236 0.000 1.072 36 L CA 2.278 56.944 54.840 -0.290 0.000 0.758 36 L CB -0.612 41.150 42.059 -0.495 0.000 0.889 36 L HN 0.330 nan 8.230 nan 0.000 0.433 37 F N 0.504 120.331 119.950 -0.205 0.000 2.091 37 F HA -0.179 4.354 4.527 0.011 0.000 0.299 37 F C 2.571 178.209 175.800 -0.270 0.000 1.103 37 F CA 1.266 59.094 58.000 -0.287 0.000 1.228 37 F CB -1.704 37.121 39.000 -0.292 0.000 0.984 37 F HN 0.171 nan 8.300 nan 0.000 0.477 38 G N 0.125 108.926 108.800 0.002 0.000 2.442 38 G HA2 -0.285 3.682 3.960 0.011 0.000 0.219 38 G HA3 -0.285 3.682 3.960 0.011 0.000 0.219 38 G C 1.681 176.553 174.900 -0.047 0.000 1.141 38 G CA 1.083 46.161 45.100 -0.036 0.000 0.763 38 G HN 0.475 nan 8.290 nan 0.000 0.554 39 R N -1.438 119.030 120.500 -0.052 0.000 2.254 39 R HA 0.274 4.620 4.340 0.011 0.000 0.195 39 R C 1.730 178.001 176.300 -0.048 0.000 0.957 39 R CA 0.979 57.053 56.100 -0.044 0.000 1.024 39 R CB -0.432 29.844 30.300 -0.039 0.000 0.952 39 R HN 0.281 nan 8.270 nan 0.000 0.484 40 C N -0.385 118.873 119.300 -0.071 0.000 3.123 40 C HA 0.291 4.757 4.460 0.011 0.000 0.399 40 C C 2.021 176.939 174.990 -0.119 0.000 1.320 40 C CA -0.538 58.436 59.018 -0.074 0.000 1.949 40 C CB -0.168 27.527 27.740 -0.075 0.000 2.692 40 C HN 0.362 nan 8.230 nan 0.000 0.623 41 L N 2.972 124.068 121.223 -0.210 0.000 1.970 41 L HA -0.173 4.174 4.340 0.011 0.000 0.212 41 L C 2.617 179.321 176.870 -0.276 0.000 1.071 41 L CA 2.138 56.690 54.840 -0.479 0.000 0.751 41 L CB -0.628 40.933 42.059 -0.830 0.000 0.889 41 L HN 0.397 nan 8.230 nan 0.000 0.432 42 K N -1.138 119.194 120.400 -0.114 0.000 2.211 42 K HA -0.174 4.153 4.320 0.011 0.000 0.203 42 K C 1.836 178.411 176.600 -0.042 0.000 1.050 42 K CA 1.331 57.634 56.287 0.027 0.000 0.945 42 K CB -0.364 32.184 32.500 0.080 0.000 0.732 42 K HN 0.251 nan 8.250 nan 0.000 0.451 43 K N 1.175 121.556 120.400 -0.033 0.000 2.459 43 K HA 0.070 4.396 4.320 0.011 0.000 0.193 43 K C 0.398 176.979 176.600 -0.032 0.000 1.030 43 K CA 0.003 56.291 56.287 0.001 0.000 1.026 43 K CB 0.394 32.916 32.500 0.036 0.000 0.809 43 K HN 0.013 nan 8.250 nan 0.000 0.504 44 S N -0.353 115.296 115.700 -0.086 0.000 2.508 44 S HA 0.235 4.711 4.470 0.011 0.000 0.284 44 S C -0.315 174.172 174.600 -0.189 0.000 1.192 44 S CA -0.672 57.522 58.200 -0.010 0.000 1.070 44 S CB 0.439 63.687 63.200 0.079 0.000 1.004 44 S HN 0.178 nan 8.310 nan 0.000 0.493 45 Y N 2.654 122.970 120.300 0.027 0.000 2.660 45 Y HA 0.364 4.921 4.550 0.011 0.000 0.254 45 Y C 0.589 176.504 175.900 0.026 0.000 1.176 45 Y CA -0.653 57.369 58.100 -0.130 0.000 1.195 45 Y CB 0.262 38.547 38.460 -0.292 0.000 1.190 45 Y HN 0.544 nan 8.280 nan 0.000 0.535 46 N N 1.497 120.343 118.700 0.243 0.000 2.420 46 N HA 0.035 4.782 4.740 0.011 0.000 0.249 46 N C 0.762 176.466 175.510 0.323 0.000 1.033 46 N CA -0.033 53.125 53.050 0.181 0.000 0.944 46 N CB 1.032 39.583 38.487 0.108 0.000 1.113 46 N HN 0.293 nan 8.380 nan 0.000 0.502 47 L N 3.499 124.820 121.223 0.163 0.000 2.131 47 L HA -0.074 4.272 4.340 0.011 0.000 0.210 47 L C 1.067 177.937 176.870 -0.000 0.000 1.092 47 L CA 1.770 56.521 54.840 -0.148 0.000 0.759 47 L CB -0.327 41.501 42.059 -0.386 0.000 0.903 47 L HN 0.544 nan 8.230 nan 0.000 0.435 48 D N -0.660 119.772 120.400 0.053 0.000 2.182 48 D HA -0.208 4.438 4.640 0.011 0.000 0.201 48 D C 2.121 178.466 176.300 0.076 0.000 0.986 48 D CA 1.430 55.460 54.000 0.050 0.000 0.847 48 D CB -0.162 40.668 40.800 0.051 0.000 0.942 48 D HN 0.358 nan 8.370 nan 0.000 0.467 49 L N -0.980 120.320 121.223 0.127 0.000 2.109 49 L HA -0.009 4.337 4.340 0.011 0.000 0.207 49 L C 1.843 178.764 176.870 0.085 0.000 1.086 49 L CA 1.302 56.217 54.840 0.124 0.000 0.760 49 L CB -0.385 41.737 42.059 0.105 0.000 0.910 49 L HN -0.010 nan 8.230 nan 0.000 0.437 50 W N -1.042 120.241 121.300 -0.028 0.000 2.418 50 W HA -0.134 4.532 4.660 0.011 0.000 0.292 50 W C 2.335 178.783 176.519 -0.119 0.000 1.213 50 W CA 0.765 58.064 57.345 -0.078 0.000 1.283 50 W CB -0.278 29.129 29.460 -0.089 0.000 1.119 50 W HN 0.082 nan 8.180 nan 0.000 0.542 51 M N -0.662 118.976 119.600 0.065 0.000 2.175 51 M HA -0.114 4.372 4.480 0.011 0.000 0.264 51 M C 2.112 178.366 176.300 -0.076 0.000 1.063 51 M CA 1.127 56.404 55.300 -0.039 0.000 1.119 51 M CB -1.805 30.770 32.600 -0.041 0.000 1.377 51 M HN 0.074 nan 8.290 nan 0.000 0.415 52 L N -0.151 121.043 121.223 -0.048 0.000 2.012 52 L HA -0.226 4.120 4.340 0.011 0.000 0.210 52 L C 2.491 179.318 176.870 -0.071 0.000 1.073 52 L CA 1.883 56.678 54.840 -0.076 0.000 0.748 52 L CB -1.252 40.817 42.059 0.016 0.000 0.891 52 L HN 0.319 nan 8.230 nan 0.000 0.431 53 Y N 0.116 120.184 120.300 -0.386 0.000 2.081 53 Y HA -0.297 4.260 4.550 0.011 0.000 0.280 53 Y C 2.366 178.043 175.900 -0.371 0.000 1.163 53 Y CA 2.163 59.760 58.100 -0.838 0.000 1.135 53 Y CB -0.563 37.106 38.460 -1.318 0.000 0.970 53 Y HN 0.241 nan 8.280 nan 0.000 0.498 54 I N 0.428 120.689 120.570 -0.516 0.000 2.151 54 I HA -0.360 3.816 4.170 0.011 0.000 0.243 54 I C 2.629 178.550 176.117 -0.327 0.000 1.080 54 I CA 2.126 63.121 61.300 -0.508 0.000 1.339 54 I CB -0.546 37.207 38.000 -0.411 0.000 1.039 54 I HN 0.399 nan 8.210 nan 0.000 0.409 55 E N 0.260 120.339 120.200 -0.203 0.000 2.077 55 E HA -0.285 4.072 4.350 0.011 0.000 0.193 55 E C 2.256 178.823 176.600 -0.055 0.000 0.989 55 E CA 1.324 57.656 56.400 -0.113 0.000 0.800 55 E CB -0.156 29.474 29.700 -0.116 0.000 0.746 55 E HN 0.534 nan 8.360 nan 0.000 0.452 56 Y N 0.539 120.752 120.300 -0.146 0.000 2.200 56 Y HA -0.168 4.388 4.550 0.011 0.000 0.290 56 Y C 2.025 177.820 175.900 -0.174 0.000 1.137 56 Y CA 1.305 59.380 58.100 -0.041 0.000 1.163 56 Y CB -0.263 38.273 38.460 0.127 0.000 0.988 56 Y HN -0.120 nan 8.280 nan 0.000 0.518 57 V N 1.105 120.776 119.914 -0.404 0.000 2.343 57 V HA -0.313 3.814 4.120 0.011 0.000 0.247 57 V C 2.505 178.386 176.094 -0.354 0.000 1.051 57 V CA 2.220 64.237 62.300 -0.472 0.000 1.036 57 V CB -0.618 30.867 31.823 -0.564 0.000 0.654 57 V HN 0.356 nan 8.190 nan 0.000 0.451 58 R N 0.046 120.387 120.500 -0.265 0.000 2.096 58 R HA -0.233 4.114 4.340 0.011 0.000 0.240 58 R C 2.493 178.695 176.300 -0.163 0.000 1.139 58 R CA 2.014 58.017 56.100 -0.162 0.000 0.952 58 R CB -0.430 29.817 30.300 -0.088 0.000 0.854 58 R HN 0.502 nan 8.270 nan 0.000 0.436 59 K N 1.060 121.348 120.400 -0.187 0.000 2.057 59 K HA -0.117 4.210 4.320 0.011 0.000 0.207 59 K C 1.767 178.226 176.600 -0.236 0.000 1.049 59 K CA 1.935 58.119 56.287 -0.171 0.000 0.931 59 K CB 0.083 32.502 32.500 -0.134 0.000 0.714 59 K HN 0.260 nan 8.250 nan 0.000 0.440 60 V N -1.238 118.444 119.914 -0.387 0.000 3.643 60 V HA 0.169 4.295 4.120 0.011 0.000 0.280 60 V C 0.641 176.586 176.094 -0.249 0.000 1.351 60 V CA 0.246 62.329 62.300 -0.362 0.000 1.073 60 V CB 0.101 31.564 31.823 -0.598 0.000 0.863 60 V HN 0.350 nan 8.190 nan 0.000 0.436 67 L N 1.015 122.121 121.223 -0.195 0.000 2.083 67 L HA -0.215 4.132 4.340 0.011 0.000 0.209 67 L C 2.353 179.292 176.870 0.115 0.000 1.083 67 L CA 1.772 56.586 54.840 -0.043 0.000 0.752 67 L CB -0.278 41.806 42.059 0.042 0.000 0.899 67 L HN 0.613 nan 8.230 nan 0.000 0.433 68 Y N -1.090 119.334 120.300 0.206 0.000 2.283 68 Y HA -0.309 4.247 4.550 0.011 0.000 0.285 68 Y C 2.076 178.161 175.900 0.308 0.000 1.176 68 Y CA 1.503 59.800 58.100 0.329 0.000 1.229 68 Y CB -0.900 37.695 38.460 0.226 0.000 0.975 68 Y HN 0.240 nan 8.280 nan 0.000 0.537 69 E N 0.564 120.739 120.200 -0.042 0.000 2.150 69 E HA -0.118 4.239 4.350 0.011 0.000 0.193 69 E C 2.147 178.800 176.600 0.089 0.000 0.985 69 E CA 1.299 57.711 56.400 0.020 0.000 0.814 69 E CB -0.073 29.526 29.700 -0.168 0.000 0.752 69 E HN 0.448 nan 8.360 nan 0.000 0.466 70 V N 0.249 120.194 119.914 0.052 0.000 2.548 70 V HA -0.228 3.899 4.120 0.011 0.000 0.249 70 V C 1.573 177.670 176.094 0.005 0.000 1.055 70 V CA 1.456 63.793 62.300 0.062 0.000 1.065 70 V CB -0.502 31.237 31.823 -0.139 0.000 0.681 70 V HN 0.295 nan 8.190 nan 0.000 0.462 71 Y N 0.970 121.277 120.300 0.011 0.000 2.145 71 Y HA -0.220 4.336 4.550 0.011 0.000 0.286 71 Y C 2.570 178.269 175.900 -0.335 0.000 1.145 71 Y CA 1.899 59.908 58.100 -0.152 0.000 1.148 71 Y CB -0.358 38.023 38.460 -0.132 0.000 0.981 71 Y HN 0.297 nan 8.280 nan 0.000 0.507 72 E N -0.849 119.260 120.200 -0.153 0.000 2.085 72 E HA -0.240 4.117 4.350 0.011 0.000 0.194 72 E C 1.906 178.511 176.600 0.007 0.000 0.994 72 E CA 1.340 57.636 56.400 -0.174 0.000 0.801 72 E CB -0.394 29.309 29.700 0.005 0.000 0.743 72 E HN 0.396 nan 8.360 nan 0.000 0.453 73 F N 1.447 121.379 119.950 -0.030 0.000 2.134 73 F HA -0.178 4.356 4.527 0.011 0.000 0.299 73 F C 2.158 177.966 175.800 0.012 0.000 1.097 73 F CA 1.606 59.640 58.000 0.056 0.000 1.264 73 F CB -0.595 38.504 39.000 0.165 0.000 1.001 73 F HN -0.114 nan 8.300 nan 0.000 0.479 74 T N 1.008 115.507 114.554 -0.093 0.000 2.857 74 T HA -0.087 4.269 4.350 0.011 0.000 0.266 74 T C 2.148 176.594 174.700 -0.424 0.000 1.048 74 T CA 1.408 63.274 62.100 -0.389 0.000 1.139 74 T CB -0.430 68.353 68.868 -0.140 0.000 0.874 74 T HN 0.232 nan 8.240 nan 0.000 0.455 75 L N 0.802 121.826 121.223 -0.332 0.000 2.376 75 L HA 0.132 4.478 4.340 0.011 0.000 0.219 75 L C 2.775 179.472 176.870 -0.289 0.000 1.133 75 L CA 0.608 55.243 54.840 -0.342 0.000 0.816 75 L CB -0.515 41.263 42.059 -0.469 0.000 0.933 75 L HN 0.334 nan 8.230 nan 0.000 0.449 76 G N -0.760 107.880 108.800 -0.266 0.000 2.403 76 G HA2 -0.284 3.683 3.960 0.011 0.000 0.216 76 G HA3 -0.284 3.683 3.960 0.011 0.000 0.216 76 G C 1.507 176.208 174.900 -0.332 0.000 1.154 76 G CA 0.435 45.406 45.100 -0.215 0.000 0.784 76 G HN 0.278 nan 8.290 nan 0.000 0.538 77 Q N -0.215 119.238 119.800 -0.577 0.000 2.049 77 Q HA 0.079 4.425 4.340 0.011 0.000 0.198 77 Q C 0.550 176.060 176.000 -0.817 0.000 0.971 77 Q CA 0.847 56.168 55.803 -0.803 0.000 0.833 77 Q CB -0.248 27.582 28.738 -1.513 0.000 0.896 77 Q HN 0.408 nan 8.270 nan 0.000 0.434 78 F N 2.093 121.648 119.950 -0.658 0.000 2.753 78 F HA 0.263 4.797 4.527 0.011 0.000 0.314 78 F C -0.398 174.942 175.800 -0.767 0.000 1.215 78 F CA -0.594 56.945 58.000 -0.769 0.000 1.243 78 F CB 0.109 38.699 39.000 -0.684 0.000 1.400 78 F HN -0.056 nan 8.300 nan 0.000 0.548 79 E N 0.223 119.994 120.200 -0.715 0.000 2.366 79 E HA 0.001 4.357 4.350 0.011 0.000 0.266 79 E C 0.076 176.390 176.600 -0.476 0.000 1.015 79 E CA -0.228 55.908 56.400 -0.440 0.000 0.906 79 E CB 0.150 29.681 29.700 -0.281 0.000 0.979 79 E HN 0.293 nan 8.360 nan 0.000 0.443 80 N N 1.199 119.782 118.700 -0.195 0.000 2.708 80 N HA -0.254 4.493 4.740 0.011 0.000 0.251 80 N C -0.994 174.440 175.510 -0.127 0.000 1.017 80 N CA 0.775 53.770 53.050 -0.091 0.000 0.742 80 N CB -1.489 36.991 38.487 -0.011 0.000 0.943 80 N HN 0.459 nan 8.380 nan 0.000 0.539 81 Y N 0.402 120.425 120.300 -0.463 0.000 2.346 81 Y HA 0.261 4.818 4.550 0.011 0.000 0.330 81 Y C 1.126 176.842 175.900 -0.306 0.000 1.178 81 Y CA -1.061 56.684 58.100 -0.592 0.000 1.331 81 Y CB 0.282 38.373 38.460 -0.616 0.000 1.253 81 Y HN 0.321 nan 8.280 nan 0.000 0.529 82 W N 1.623 122.673 121.300 -0.415 0.000 3.139 82 W HA 0.220 4.886 4.660 0.011 0.000 0.260 82 W C -0.063 176.150 176.519 -0.510 0.000 1.312 82 W CA 0.101 57.257 57.345 -0.314 0.000 1.606 82 W CB 0.193 29.606 29.460 -0.079 0.000 1.118 82 W HN 0.420 nan 8.180 nan 0.000 0.675 83 D N 0.000 119.648 120.400 -1.253 0.000 2.886 83 D HA 0.165 4.811 4.640 0.011 0.000 0.355 83 D C 0.561 176.596 176.300 -0.442 0.000 1.274 83 D CA -0.035 53.551 54.000 -0.690 0.000 0.836 83 D CB 0.289 40.743 40.800 -0.576 0.000 1.109 83 D HN -0.118 nan 8.370 nan 0.000 0.488 84 S N -0.249 115.318 115.700 -0.221 0.000 2.575 84 S HA -0.021 4.456 4.470 0.011 0.000 0.215 84 S C 1.300 175.973 174.600 0.121 0.000 0.966 84 S CA -0.404 57.798 58.200 0.002 0.000 0.911 84 S CB -0.118 63.151 63.200 0.114 0.000 0.780 84 S HN 0.539 nan 8.310 nan 0.000 0.514 85 Y N 2.638 122.941 120.300 0.005 0.000 2.128 85 Y HA -0.116 4.441 4.550 0.011 0.000 0.284 85 Y C 2.246 178.184 175.900 0.063 0.000 1.154 85 Y CA 1.672 59.807 58.100 0.057 0.000 1.149 85 Y CB -0.923 37.541 38.460 0.006 0.000 0.976 85 Y HN 0.235 nan 8.280 nan 0.000 0.505 86 G N 0.540 109.326 108.800 -0.023 0.000 2.418 86 G HA2 -0.237 3.729 3.960 0.011 0.000 0.217 86 G HA3 -0.237 3.729 3.960 0.011 0.000 0.217 86 G C 1.705 176.535 174.900 -0.117 0.000 1.158 86 G CA 1.215 46.246 45.100 -0.114 0.000 0.771 86 G HN 0.467 nan 8.290 nan 0.000 0.545 87 L N -1.090 120.091 121.223 -0.071 0.000 1.989 87 L HA -0.135 4.212 4.340 0.011 0.000 0.211 87 L C 2.707 179.476 176.870 -0.169 0.000 1.071 87 L CA 1.333 56.131 54.840 -0.071 0.000 0.749 87 L CB -0.606 41.347 42.059 -0.177 0.000 0.890 87 L HN 0.210 nan 8.230 nan 0.000 0.431 88 Y N 0.110 120.345 120.300 -0.107 0.000 2.181 88 Y HA -0.311 4.245 4.550 0.011 0.000 0.288 88 Y C 2.761 178.509 175.900 -0.252 0.000 1.146 88 Y CA 1.745 59.778 58.100 -0.112 0.000 1.164 88 Y CB -0.188 38.205 38.460 -0.112 0.000 0.982 88 Y HN 0.117 nan 8.280 nan 0.000 0.515 89 K N 0.725 120.977 120.400 -0.246 0.000 2.026 89 K HA -0.221 4.106 4.320 0.011 0.000 0.208 89 K C 1.678 178.098 176.600 -0.300 0.000 1.048 89 K CA 2.044 58.119 56.287 -0.352 0.000 0.929 89 K CB -0.109 32.037 32.500 -0.589 0.000 0.713 89 K HN 0.347 nan 8.250 nan 0.000 0.439 90 E N -0.769 119.234 120.200 -0.328 0.000 2.107 90 E HA -0.198 4.158 4.350 0.011 0.000 0.191 90 E C 1.831 178.036 176.600 -0.658 0.000 0.982 90 E CA 0.970 57.115 56.400 -0.425 0.000 0.809 90 E CB -0.207 29.267 29.700 -0.376 0.000 0.756 90 E HN 0.374 nan 8.360 nan 0.000 0.459 91 Y N 1.290 121.074 120.300 -0.860 0.000 2.181 91 Y HA -0.161 4.395 4.550 0.011 0.000 0.288 91 Y C 1.818 177.484 175.900 -0.390 0.000 1.146 91 Y CA 1.204 58.882 58.100 -0.704 0.000 1.164 91 Y CB -0.222 37.988 38.460 -0.416 0.000 0.982 91 Y HN -0.060 nan 8.280 nan 0.000 0.515 92 I N 0.139 120.415 120.570 -0.490 0.000 2.439 92 I HA -0.214 3.963 4.170 0.011 0.000 0.251 92 I C 2.286 178.167 176.117 -0.394 0.000 1.139 92 I CA 1.152 62.103 61.300 -0.581 0.000 1.438 92 I CB -0.328 37.312 38.000 -0.600 0.000 1.085 92 I HN 0.262 nan 8.210 nan 0.000 0.427 93 E N 0.576 120.596 120.200 -0.300 0.000 2.085 93 E HA -0.237 4.120 4.350 0.011 0.000 0.194 93 E C 2.034 178.530 176.600 -0.173 0.000 0.994 93 E CA 1.126 57.404 56.400 -0.204 0.000 0.801 93 E CB 0.000 29.596 29.700 -0.173 0.000 0.743 93 E HN 0.429 nan 8.360 nan 0.000 0.453 94 E N 0.827 120.913 120.200 -0.190 0.000 2.047 94 E HA -0.178 4.179 4.350 0.011 0.000 0.191 94 E C 1.937 178.486 176.600 -0.085 0.000 0.987 94 E CA 0.722 57.082 56.400 -0.067 0.000 0.799 94 E CB -0.253 29.481 29.700 0.057 0.000 0.752 94 E HN 0.250 nan 8.360 nan 0.000 0.449 95 E N 0.578 120.598 120.200 -0.299 0.000 2.136 95 E HA -0.209 4.148 4.350 0.011 0.000 0.202 95 E C 1.549 178.022 176.600 -0.211 0.000 1.019 95 E CA 1.092 57.257 56.400 -0.392 0.000 0.819 95 E CB -0.736 28.619 29.700 -0.575 0.000 0.739 95 E HN 0.298 nan 8.360 nan 0.000 0.458 96 G N 1.362 110.070 108.800 -0.154 0.000 2.594 96 G HA2 -0.466 3.501 3.960 0.011 0.000 0.297 96 G HA3 -0.466 3.501 3.960 0.011 0.000 0.297 96 G C 0.406 175.279 174.900 -0.044 0.000 1.273 96 G CA 0.869 45.922 45.100 -0.079 0.000 0.974 96 G HN 0.253 nan 8.290 nan 0.000 0.552 97 K N -1.581 118.808 120.400 -0.019 0.000 3.281 97 K HA -0.226 4.100 4.320 0.011 0.000 0.308 97 K C 0.326 176.939 176.600 0.022 0.000 1.218 97 K CA 1.572 57.861 56.287 0.003 0.000 0.923 97 K CB -0.987 31.516 32.500 0.005 0.000 1.222 97 K HN 0.576 nan 8.250 nan 0.000 0.440 98 I N 1.907 122.466 120.570 -0.018 0.000 2.355 98 I HA 0.100 4.277 4.170 0.011 0.000 0.288 98 I C 0.205 176.322 176.117 0.000 0.000 0.999 98 I CA -0.595 60.701 61.300 -0.006 0.000 1.163 98 I CB 1.476 39.428 38.000 -0.081 0.000 1.316 98 I HN 0.054 nan 8.210 nan 0.000 0.454 99 E N 6.240 126.451 120.200 0.018 0.000 2.463 99 E HA -0.049 4.307 4.350 0.011 0.000 0.248 99 E C -0.833 175.774 176.600 0.011 0.000 1.106 99 E CA 0.879 57.288 56.400 0.014 0.000 0.946 99 E CB 0.150 29.863 29.700 0.022 0.000 0.971 99 E HN 0.412 nan 8.360 nan 0.000 0.478 100 D N 3.561 123.963 120.400 0.004 0.000 2.956 100 D HA -0.079 4.567 4.640 0.011 0.000 0.172 100 D C 0.378 176.677 176.300 -0.002 0.000 1.072 100 D CA -0.049 53.952 54.000 0.002 0.000 1.205 100 D CB -0.633 40.171 40.800 0.007 0.000 0.555 100 D HN 0.355 nan 8.370 nan 0.000 0.529 101 E N 1.370 121.569 120.200 -0.001 0.000 2.055 101 E HA -0.255 4.102 4.350 0.011 0.000 0.209 101 E C 1.784 178.387 176.600 0.006 0.000 1.036 101 E CA 2.288 58.688 56.400 0.000 0.000 0.849 101 E CB -0.043 29.653 29.700 -0.007 0.000 0.767 101 E HN 0.626 nan 8.360 nan 0.000 0.461 102 Q N -0.750 119.052 119.800 0.004 0.000 2.112 102 Q HA -0.177 4.170 4.340 0.011 0.000 0.206 102 Q C 2.144 178.152 176.000 0.013 0.000 0.987 102 Q CA 1.975 57.783 55.803 0.009 0.000 0.858 102 Q CB -0.111 28.631 28.738 0.007 0.000 0.905 102 Q HN 0.298 nan 8.270 nan 0.000 0.420 103 T N -0.219 114.337 114.554 0.003 0.000 2.851 103 T HA -0.079 4.277 4.350 0.011 0.000 0.262 103 T C 1.580 176.258 174.700 -0.037 0.000 1.043 103 T CA 0.709 62.804 62.100 -0.009 0.000 1.140 103 T CB -0.092 68.772 68.868 -0.006 0.000 0.872 103 T HN 0.257 nan 8.240 nan 0.000 0.446 104 R N 0.797 121.273 120.500 -0.040 0.000 2.148 104 R HA -0.128 4.219 4.340 0.011 0.000 0.230 104 R C 2.336 178.632 176.300 -0.008 0.000 1.120 104 R CA 1.934 57.997 56.100 -0.060 0.000 0.902 104 R CB -0.743 29.538 30.300 -0.032 0.000 0.839 104 R HN 0.321 nan 8.270 nan 0.000 0.431 105 I N 0.927 121.544 120.570 0.078 0.000 2.121 105 I HA -0.419 3.757 4.170 0.011 0.000 0.243 105 I C 2.694 178.910 176.117 0.164 0.000 1.047 105 I CA 2.208 63.627 61.300 0.198 0.000 1.308 105 I CB -0.514 37.559 38.000 0.121 0.000 1.015 105 I HN 0.524 nan 8.210 nan 0.000 0.410 106 E N 1.030 121.276 120.200 0.076 0.000 2.033 106 E HA -0.291 4.066 4.350 0.011 0.000 0.199 106 E C 2.199 178.814 176.600 0.026 0.000 1.011 106 E CA 1.518 57.952 56.400 0.056 0.000 0.815 106 E CB 0.060 29.778 29.700 0.030 0.000 0.755 106 E HN 0.300 nan 8.360 nan 0.000 0.451 107 K N 0.380 120.756 120.400 -0.041 0.000 2.026 107 K HA -0.113 4.213 4.320 0.011 0.000 0.208 107 K C 2.329 178.819 176.600 -0.183 0.000 1.048 107 K CA 1.243 57.461 56.287 -0.115 0.000 0.929 107 K CB -0.473 31.892 32.500 -0.226 0.000 0.713 107 K HN 0.355 nan 8.250 nan 0.000 0.439 108 I N 0.493 120.924 120.570 -0.233 0.000 2.286 108 I HA -0.249 3.927 4.170 0.011 0.000 0.248 108 I C 2.727 178.701 176.117 -0.239 0.000 1.115 108 I CA 0.963 62.032 61.300 -0.385 0.000 1.392 108 I CB -0.230 37.480 38.000 -0.484 0.000 1.065 108 I HN 0.167 nan 8.210 nan 0.000 0.418 109 R N 0.991 121.501 120.500 0.017 0.000 2.096 109 R HA -0.201 4.145 4.340 0.011 0.000 0.235 109 R C 2.224 178.588 176.300 0.107 0.000 1.127 109 R CA 1.661 57.880 56.100 0.199 0.000 0.968 109 R CB -0.312 30.177 30.300 0.315 0.000 0.861 109 R HN 0.437 nan 8.270 nan 0.000 0.440 110 N N -0.375 118.354 118.700 0.049 0.000 2.216 110 N HA -0.113 4.633 4.740 0.011 0.000 0.183 110 N C 1.725 177.264 175.510 0.048 0.000 1.017 110 N CA 1.236 54.319 53.050 0.056 0.000 0.861 110 N CB -0.085 38.442 38.487 0.067 0.000 0.986 110 N HN 0.289 nan 8.380 nan 0.000 0.428 111 G N 0.245 109.048 108.800 0.005 0.000 2.480 111 G HA2 -0.268 3.698 3.960 0.011 0.000 0.216 111 G HA3 -0.268 3.698 3.960 0.011 0.000 0.216 111 G C 1.174 175.973 174.900 -0.168 0.000 1.200 111 G CA 0.757 45.875 45.100 0.030 0.000 0.782 111 G HN 0.319 nan 8.290 nan 0.000 0.554 112 Y N 0.237 120.438 120.300 -0.166 0.000 2.151 112 Y HA -0.111 4.446 4.550 0.011 0.000 0.284 112 Y C 3.101 178.797 175.900 -0.341 0.000 1.166 112 Y CA 1.276 59.214 58.100 -0.270 0.000 1.163 112 Y CB -0.206 38.125 38.460 -0.215 0.000 0.974 112 Y HN 0.078 nan 8.280 nan 0.000 0.511 113 M N -0.799 118.752 119.600 -0.081 0.000 2.200 113 M HA -0.126 4.361 4.480 0.011 0.000 0.265 113 M C 2.141 178.391 176.300 -0.083 0.000 1.066 113 M CA 1.389 56.625 55.300 -0.108 0.000 1.127 113 M CB -1.000 31.584 32.600 -0.026 0.000 1.379 113 M HN 0.185 nan 8.290 nan 0.000 0.420 114 R N 0.159 120.622 120.500 -0.062 0.000 2.073 114 R HA -0.084 4.262 4.340 0.011 0.000 0.234 114 R C 2.370 178.545 176.300 -0.208 0.000 1.134 114 R CA 1.668 57.745 56.100 -0.039 0.000 0.952 114 R CB -0.603 29.766 30.300 0.115 0.000 0.850 114 R HN 0.392 nan 8.270 nan 0.000 0.433 115 A N 1.154 123.595 122.820 -0.632 0.000 1.892 115 A HA -0.179 4.148 4.320 0.011 0.000 0.218 115 A C 2.144 179.581 177.584 -0.246 0.000 1.188 115 A CA 1.432 52.995 52.037 -0.790 0.000 0.631 115 A CB -0.684 17.704 19.000 -1.020 0.000 0.822 115 A HN 0.231 nan 8.150 nan 0.000 0.447 116 L N -1.100 120.042 121.223 -0.134 0.000 2.275 116 L HA -0.165 4.182 4.340 0.011 0.000 0.215 116 L C 2.403 179.292 176.870 0.032 0.000 1.119 116 L CA 0.980 55.836 54.840 0.027 0.000 0.790 116 L CB -0.376 41.703 42.059 0.034 0.000 0.919 116 L HN 0.504 nan 8.230 nan 0.000 0.443 117 Q N -0.977 118.816 119.800 -0.012 0.000 2.444 117 Q HA 0.032 4.378 4.340 0.011 0.000 0.206 117 Q C -0.028 175.980 176.000 0.013 0.000 0.948 117 Q CA 0.293 56.100 55.803 0.007 0.000 0.946 117 Q CB 0.324 29.068 28.738 0.011 0.000 1.027 117 Q HN 0.275 nan 8.270 nan 0.000 0.513 118 T N 2.919 117.474 114.554 0.002 0.000 2.756 118 T HA 0.288 4.645 4.350 0.011 0.000 0.290 118 T C -2.604 172.108 174.700 0.020 0.000 0.985 118 T CA -1.757 60.356 62.100 0.021 0.000 0.955 118 T CB 1.339 70.221 68.868 0.024 0.000 0.930 118 T HN -0.122 nan 8.240 nan 0.000 0.451 119 P HA 0.267 nan 4.420 nan 0.000 0.270 119 P C -0.455 176.858 177.300 0.022 0.000 1.242 119 P CA -0.093 63.048 63.100 0.068 0.000 0.768 119 P CB 0.058 31.847 31.700 0.148 0.000 0.820 120 M N 1.057 120.440 119.600 -0.363 0.000 2.682 120 M HA 0.671 5.157 4.480 0.011 0.000 0.272 120 M C -0.352 175.161 176.300 -1.311 0.000 1.232 120 M CA -0.977 53.951 55.300 -0.620 0.000 0.849 120 M CB 1.494 33.964 32.600 -0.216 0.000 1.695 120 M HN 0.207 nan 8.290 nan 0.000 0.481 121 G N 0.455 108.595 108.800 -1.101 0.000 2.554 121 G HA2 0.416 4.383 3.960 0.011 0.000 0.238 121 G HA3 0.416 4.383 3.960 0.011 0.000 0.238 121 G C 0.297 174.982 174.900 -0.357 0.000 1.259 121 G CA 0.283 45.004 45.100 -0.631 0.000 0.843 121 G HN 1.252 nan 8.290 nan 0.000 0.582 122 S N -0.393 115.150 115.700 -0.262 0.000 3.261 122 S HA -0.198 4.278 4.470 0.011 0.000 0.287 122 S C 1.609 176.127 174.600 -0.136 0.000 1.281 122 S CA 0.743 58.741 58.200 -0.338 0.000 1.053 122 S CB -1.244 61.424 63.200 -0.887 0.000 1.251 122 S HN 0.688 nan 8.310 nan 0.000 0.659 123 L N 1.726 122.963 121.223 0.023 0.000 2.129 123 L HA -0.104 4.242 4.340 0.011 0.000 0.212 123 L C 2.096 179.223 176.870 0.429 0.000 1.087 123 L CA 2.503 57.494 54.840 0.250 0.000 0.757 123 L CB -0.699 41.515 42.059 0.258 0.000 0.896 123 L HN 0.448 nan 8.230 nan 0.000 0.434 124 S N -0.669 115.281 115.700 0.417 0.000 2.382 124 S HA -0.180 4.296 4.470 0.011 0.000 0.228 124 S C 1.687 176.392 174.600 0.175 0.000 1.027 124 S CA 1.434 59.815 58.200 0.301 0.000 0.991 124 S CB -0.319 63.038 63.200 0.263 0.000 0.823 124 S HN 0.611 nan 8.310 nan 0.000 0.469 125 E N 1.290 121.568 120.200 0.130 0.000 2.106 125 E HA -0.040 4.316 4.350 0.011 0.000 0.192 125 E C 1.950 178.690 176.600 0.233 0.000 0.984 125 E CA 0.733 57.211 56.400 0.131 0.000 0.806 125 E CB -0.373 29.348 29.700 0.036 0.000 0.750 125 E HN 0.420 nan 8.360 nan 0.000 0.458 126 L N 0.576 121.994 121.223 0.326 0.000 2.141 126 L HA -0.112 4.234 4.340 0.011 0.000 0.209 126 L C 2.420 179.409 176.870 0.198 0.000 1.094 126 L CA 0.827 55.867 54.840 0.333 0.000 0.763 126 L CB -0.381 41.886 42.059 0.347 0.000 0.908 126 L HN 0.408 nan 8.230 nan 0.000 0.437 127 W N 1.642 122.884 121.300 -0.098 0.000 2.388 127 W HA -0.193 4.473 4.660 0.011 0.000 0.294 127 W C 2.163 178.575 176.519 -0.178 0.000 1.212 127 W CA 1.258 58.424 57.345 -0.298 0.000 1.271 127 W CB 0.065 28.947 29.460 -0.963 0.000 1.126 127 W HN 0.103 nan 8.180 nan 0.000 0.535 128 K N 0.150 120.483 120.400 -0.112 0.000 2.026 128 K HA -0.197 4.130 4.320 0.011 0.000 0.208 128 K C 1.480 177.945 176.600 -0.226 0.000 1.048 128 K CA 1.995 58.175 56.287 -0.179 0.000 0.929 128 K CB -0.469 32.008 32.500 -0.038 0.000 0.713 128 K HN -0.053 nan 8.250 nan 0.000 0.439 129 D N 0.597 120.932 120.400 -0.108 0.000 2.123 129 D HA -0.178 4.468 4.640 0.011 0.000 0.196 129 D C 1.674 177.746 176.300 -0.380 0.000 0.992 129 D CA 0.924 54.865 54.000 -0.098 0.000 0.833 129 D CB -0.344 40.535 40.800 0.132 0.000 0.954 129 D HN 0.075 nan 8.370 nan 0.000 0.455 130 F N 1.800 121.231 119.950 -0.864 0.000 2.095 130 F HA -0.170 4.364 4.527 0.011 0.000 0.298 130 F C 2.279 177.666 175.800 -0.689 0.000 1.104 130 F CA 1.769 59.056 58.000 -1.189 0.000 1.232 130 F CB -0.306 38.085 39.000 -1.014 0.000 0.987 130 F HN -0.056 nan 8.300 nan 0.000 0.475 131 E N 0.005 119.599 120.200 -1.010 0.000 2.047 131 E HA -0.245 4.111 4.350 0.011 0.000 0.191 131 E C 1.993 178.235 176.600 -0.596 0.000 0.987 131 E CA 1.465 57.288 56.400 -0.962 0.000 0.799 131 E CB -0.283 28.910 29.700 -0.845 0.000 0.752 131 E HN 0.354 nan 8.360 nan 0.000 0.449 132 N N 0.121 118.576 118.700 -0.408 0.000 2.137 132 N HA -0.199 4.547 4.740 0.011 0.000 0.190 132 N C 1.528 176.919 175.510 -0.200 0.000 1.017 132 N CA 1.299 54.202 53.050 -0.246 0.000 0.859 132 N CB -0.506 37.890 38.487 -0.152 0.000 1.002 132 N HN 0.293 nan 8.380 nan 0.000 0.428 133 F N 1.975 121.694 119.950 -0.386 0.000 2.128 133 F HA -0.004 4.530 4.527 0.011 0.000 0.295 133 F C 2.088 177.700 175.800 -0.313 0.000 1.100 133 F CA 1.118 58.944 58.000 -0.289 0.000 1.260 133 F CB -0.052 38.789 39.000 -0.266 0.000 1.009 133 F HN -0.110 nan 8.300 nan 0.000 0.476 134 E N 0.802 120.647 120.200 -0.592 0.000 2.106 134 E HA -0.137 4.220 4.350 0.011 0.000 0.192 134 E C 2.446 178.769 176.600 -0.463 0.000 0.984 134 E CA 1.226 57.252 56.400 -0.622 0.000 0.806 134 E CB -0.538 28.783 29.700 -0.632 0.000 0.750 134 E HN 0.478 nan 8.360 nan 0.000 0.458 135 L N 0.986 121.972 121.223 -0.396 0.000 2.109 135 L HA -0.112 4.234 4.340 0.011 0.000 0.207 135 L C 2.638 179.361 176.870 -0.246 0.000 1.086 135 L CA 0.850 55.520 54.840 -0.283 0.000 0.760 135 L CB -0.365 41.545 42.059 -0.248 0.000 0.910 135 L HN 0.079 nan 8.230 nan 0.000 0.437 136 E N 1.071 121.113 120.200 -0.264 0.000 2.085 136 E HA -0.228 4.129 4.350 0.011 0.000 0.194 136 E C 2.238 178.699 176.600 -0.232 0.000 0.994 136 E CA 1.487 57.756 56.400 -0.218 0.000 0.801 136 E CB -0.118 29.462 29.700 -0.199 0.000 0.743 136 E HN 0.489 nan 8.360 nan 0.000 0.453 137 L N -0.182 120.846 121.223 -0.324 0.000 2.046 137 L HA -0.078 4.269 4.340 0.011 0.000 0.208 137 L C 1.413 178.164 176.870 -0.199 0.000 1.077 137 L CA 0.907 55.576 54.840 -0.284 0.000 0.747 137 L CB -0.320 41.512 42.059 -0.378 0.000 0.896 137 L HN 0.080 nan 8.230 nan 0.000 0.432 138 N N -0.872 117.709 118.700 -0.198 0.000 3.392 138 N HA 0.042 4.789 4.740 0.011 0.000 0.223 138 N C -0.028 175.393 175.510 -0.148 0.000 1.137 138 N CA -0.171 52.790 53.050 -0.148 0.000 0.991 138 N CB 1.091 39.502 38.487 -0.127 0.000 1.602 138 N HN -0.098 nan 8.380 nan 0.000 0.702 139 K N 2.036 122.362 120.400 -0.124 0.000 2.209 139 K HA 0.010 4.337 4.320 0.011 0.000 0.204 139 K C 1.585 178.125 176.600 -0.101 0.000 1.048 139 K CA 1.045 57.262 56.287 -0.116 0.000 0.940 139 K CB 0.386 32.829 32.500 -0.094 0.000 0.729 139 K HN 0.485 nan 8.250 nan 0.000 0.451 140 I N 0.445 120.964 120.570 -0.086 0.000 2.368 140 I HA -0.155 4.022 4.170 0.011 0.000 0.238 140 I C 2.632 178.709 176.117 -0.067 0.000 1.076 140 I CA 1.481 62.741 61.300 -0.067 0.000 1.397 140 I CB -1.651 36.318 38.000 -0.052 0.000 1.141 140 I HN 0.221 nan 8.210 nan 0.000 0.430 141 T N -0.276 114.235 114.554 -0.071 0.000 2.788 141 T HA -0.086 4.270 4.350 0.011 0.000 0.268 141 T C 2.070 176.719 174.700 -0.086 0.000 1.044 141 T CA 1.333 63.394 62.100 -0.064 0.000 1.139 141 T CB -1.225 67.606 68.868 -0.061 0.000 0.867 141 T HN 0.351 nan 8.240 nan 0.000 0.454 142 G N 1.978 110.700 108.800 -0.131 0.000 2.446 142 G HA2 -0.278 3.689 3.960 0.011 0.000 0.217 142 G HA3 -0.278 3.689 3.960 0.011 0.000 0.217 142 G C 1.518 176.315 174.900 -0.172 0.000 1.168 142 G CA 1.120 46.108 45.100 -0.187 0.000 0.771 142 G HN 0.658 nan 8.290 nan 0.000 0.551 143 K N 0.688 121.008 120.400 -0.132 0.000 2.113 143 K HA -0.192 4.134 4.320 0.011 0.000 0.208 143 K C 2.370 178.944 176.600 -0.043 0.000 1.047 143 K CA 1.860 58.090 56.287 -0.094 0.000 0.928 143 K CB -0.154 32.305 32.500 -0.068 0.000 0.716 143 K HN 0.287 nan 8.250 nan 0.000 0.446 144 K N 1.133 121.514 120.400 -0.033 0.000 2.062 144 K HA -0.035 4.291 4.320 0.011 0.000 0.205 144 K C 1.869 178.487 176.600 0.030 0.000 1.051 144 K CA 1.301 57.590 56.287 0.003 0.000 0.941 144 K CB -0.156 32.344 32.500 0.000 0.000 0.719 144 K HN 0.243 nan 8.250 nan 0.000 0.440 145 I N 0.310 120.884 120.570 0.008 0.000 2.127 145 I HA -0.287 3.890 4.170 0.011 0.000 0.241 145 I C 2.058 178.257 176.117 0.136 0.000 1.075 145 I CA 1.208 62.545 61.300 0.062 0.000 1.334 145 I CB -0.363 37.652 38.000 0.025 0.000 1.040 145 I HN -0.028 nan 8.210 nan 0.000 0.405 146 V N 1.215 121.146 119.914 0.029 0.000 2.287 146 V HA -0.251 3.875 4.120 0.011 0.000 0.248 146 V C 2.635 178.902 176.094 0.289 0.000 1.053 146 V CA 2.259 64.613 62.300 0.090 0.000 1.027 146 V CB -1.593 30.088 31.823 -0.235 0.000 0.646 146 V HN 0.604 nan 8.190 nan 0.000 0.447 147 G N -0.282 108.620 108.800 0.170 0.000 2.440 147 G HA2 -0.265 3.701 3.960 0.011 0.000 0.218 147 G HA3 -0.265 3.701 3.960 0.011 0.000 0.218 147 G C 1.177 176.188 174.900 0.184 0.000 1.154 147 G CA 1.090 46.294 45.100 0.174 0.000 0.767 147 G HN 0.518 nan 8.290 nan 0.000 0.552 148 D N -0.170 120.332 120.400 0.169 0.000 2.312 148 D HA -0.030 4.617 4.640 0.011 0.000 0.211 148 D C 2.691 179.106 176.300 0.192 0.000 0.964 148 D CA 1.495 55.587 54.000 0.152 0.000 0.877 148 D CB -0.056 40.818 40.800 0.123 0.000 0.924 148 D HN 0.524 nan 8.370 nan 0.000 0.515 149 T N -2.234 112.503 114.554 0.305 0.000 2.990 149 T HA 0.057 4.413 4.350 0.011 0.000 0.250 149 T C 1.813 176.731 174.700 0.364 0.000 1.041 149 T CA -0.257 62.051 62.100 0.347 0.000 1.010 149 T CB -0.123 69.020 68.868 0.458 0.000 1.003 149 T HN -0.032 nan 8.240 nan 0.000 0.499 150 L N 2.923 124.374 121.223 0.380 0.000 2.021 150 L HA 0.060 4.406 4.340 0.011 0.000 0.215 150 L C -0.975 175.878 176.870 -0.028 0.000 1.074 150 L CA 2.154 57.038 54.840 0.072 0.000 0.760 150 L CB -1.164 40.988 42.059 0.155 0.000 0.889 150 L HN 0.159 nan 8.230 nan 0.000 0.433 151 P HA -0.079 nan 4.420 nan 0.000 0.221 151 P C 2.058 179.341 177.300 -0.029 0.000 1.150 151 P CA 1.383 64.475 63.100 -0.013 0.000 0.800 151 P CB -0.033 31.675 31.700 0.014 0.000 0.787 152 I N -1.307 119.273 120.570 0.016 0.000 2.142 152 I HA -0.257 3.920 4.170 0.011 0.000 0.240 152 I C 2.335 178.444 176.117 -0.013 0.000 1.078 152 I CA 1.541 62.853 61.300 0.019 0.000 1.343 152 I CB -0.843 37.194 38.000 0.062 0.000 1.046 152 I HN -0.109 nan 8.210 nan 0.000 0.405 153 F N 1.937 121.785 119.950 -0.169 0.000 2.095 153 F HA -0.269 4.264 4.527 0.011 0.000 0.298 153 F C 2.580 178.262 175.800 -0.197 0.000 1.104 153 F CA 1.758 59.610 58.000 -0.246 0.000 1.232 153 F CB -0.621 37.985 39.000 -0.657 0.000 0.987 153 F HN 0.060 nan 8.300 nan 0.000 0.475 154 Q N -0.381 119.080 119.800 -0.564 0.000 2.124 154 Q HA -0.205 4.142 4.340 0.011 0.000 0.202 154 Q C 2.535 178.362 176.000 -0.288 0.000 0.977 154 Q CA 1.787 57.267 55.803 -0.539 0.000 0.850 154 Q CB -0.475 28.096 28.738 -0.277 0.000 0.901 154 Q HN 0.522 nan 8.270 nan 0.000 0.429 155 S N -0.152 115.441 115.700 -0.178 0.000 2.368 155 S HA -0.132 4.345 4.470 0.011 0.000 0.225 155 S C 2.022 176.568 174.600 -0.090 0.000 1.030 155 S CA 1.545 59.687 58.200 -0.096 0.000 0.999 155 S CB -0.053 63.117 63.200 -0.051 0.000 0.844 155 S HN 0.252 nan 8.310 nan 0.000 0.459 156 S N 0.364 115.994 115.700 -0.117 0.000 2.395 156 S HA 0.085 4.562 4.470 0.011 0.000 0.225 156 S C 1.351 175.904 174.600 -0.079 0.000 1.027 156 S CA 0.884 59.044 58.200 -0.067 0.000 0.965 156 S CB -0.536 62.643 63.200 -0.035 0.000 0.812 156 S HN 0.664 nan 8.310 nan 0.000 0.482 157 F N 2.513 122.231 119.950 -0.387 0.000 2.095 157 F HA -0.207 4.327 4.527 0.011 0.000 0.298 157 F C 2.357 178.060 175.800 -0.160 0.000 1.104 157 F CA 1.660 59.448 58.000 -0.354 0.000 1.232 157 F CB -0.393 38.162 39.000 -0.741 0.000 0.987 157 F HN 0.169 nan 8.300 nan 0.000 0.475 158 Q N -0.120 119.664 119.800 -0.026 0.000 2.050 158 Q HA -0.206 4.141 4.340 0.011 0.000 0.202 158 Q C 2.399 178.337 176.000 -0.103 0.000 0.980 158 Q CA 1.862 57.633 55.803 -0.053 0.000 0.840 158 Q CB -0.321 28.407 28.738 -0.017 0.000 0.898 158 Q HN 0.370 nan 8.270 nan 0.000 0.424 159 R N -0.551 119.909 120.500 -0.065 0.000 2.105 159 R HA -0.200 4.147 4.340 0.011 0.000 0.239 159 R C 2.125 178.393 176.300 -0.055 0.000 1.135 159 R CA 1.519 57.592 56.100 -0.045 0.000 0.967 159 R CB -0.301 29.996 30.300 -0.005 0.000 0.861 159 R HN 0.337 nan 8.270 nan 0.000 0.442 160 Y N 1.577 121.761 120.300 -0.193 0.000 2.373 160 Y HA -0.148 4.409 4.550 0.011 0.000 0.293 160 Y C 2.150 177.901 175.900 -0.249 0.000 1.129 160 Y CA 1.133 59.111 58.100 -0.203 0.000 1.226 160 Y CB 0.061 38.391 38.460 -0.218 0.000 1.000 160 Y HN -0.011 nan 8.280 nan 0.000 0.549 161 Q N 0.034 119.639 119.800 -0.325 0.000 2.234 161 Q HA -0.195 4.151 4.340 0.011 0.000 0.206 161 Q C 1.745 177.564 176.000 -0.301 0.000 0.980 161 Q CA 1.363 56.956 55.803 -0.349 0.000 0.869 161 Q CB -0.195 28.378 28.738 -0.276 0.000 0.912 161 Q HN 0.605 nan 8.270 nan 0.000 0.436 162 Q N -0.586 119.064 119.800 -0.250 0.000 2.354 162 Q HA 0.124 4.471 4.340 0.011 0.000 0.203 162 Q C 2.087 177.932 176.000 -0.258 0.000 0.933 162 Q CA 0.361 56.039 55.803 -0.207 0.000 0.901 162 Q CB 0.305 28.959 28.738 -0.140 0.000 1.007 162 Q HN 0.422 nan 8.270 nan 0.000 0.495 163 I N 0.559 120.918 120.570 -0.351 0.000 2.480 163 I HA -0.193 3.983 4.170 0.011 0.000 0.251 163 I C 2.629 178.438 176.117 -0.514 0.000 1.124 163 I CA 0.583 61.641 61.300 -0.405 0.000 1.444 163 I CB -0.105 37.687 38.000 -0.347 0.000 1.098 163 I HN 0.189 nan 8.210 nan 0.000 0.428 164 Q N 1.596 120.933 119.800 -0.772 0.000 2.077 164 Q HA -0.211 4.136 4.340 0.011 0.000 0.206 164 Q C -0.719 175.085 176.000 -0.327 0.000 0.989 164 Q CA 2.196 57.562 55.803 -0.728 0.000 0.853 164 Q CB -0.722 27.542 28.738 -0.790 0.000 0.907 164 Q HN 0.319 nan 8.270 nan 0.000 0.418 165 P HA -0.081 nan 4.420 nan 0.000 0.225 165 P C 0.975 178.225 177.300 -0.082 0.000 1.156 165 P CA 0.944 63.964 63.100 -0.133 0.000 0.787 165 P CB -0.111 31.518 31.700 -0.118 0.000 0.802 166 L N -1.251 119.905 121.223 -0.111 0.000 2.141 166 L HA -0.109 4.237 4.340 0.011 0.000 0.209 166 L C 2.198 179.147 176.870 0.132 0.000 1.094 166 L CA 1.107 55.932 54.840 -0.026 0.000 0.763 166 L CB -0.920 41.086 42.059 -0.089 0.000 0.908 166 L HN -0.065 nan 8.230 nan 0.000 0.437 167 I N -0.017 120.557 120.570 0.008 0.000 2.333 167 I HA -0.129 4.047 4.170 0.011 0.000 0.246 167 I C 2.610 178.803 176.117 0.127 0.000 1.106 167 I CA 1.195 62.523 61.300 0.048 0.000 1.411 167 I CB -1.057 36.868 38.000 -0.124 0.000 1.082 167 I HN 0.247 nan 8.210 nan 0.000 0.420 168 R N 0.724 121.257 120.500 0.055 0.000 2.159 168 R HA -0.072 4.274 4.340 0.011 0.000 0.237 168 R C 1.581 177.953 176.300 0.119 0.000 1.131 168 R CA 1.252 57.395 56.100 0.072 0.000 0.982 168 R CB -0.371 29.943 30.300 0.022 0.000 0.868 168 R HN 0.418 nan 8.270 nan 0.000 0.453 169 G N -0.597 108.287 108.800 0.140 0.000 3.899 169 G HA2 -0.031 3.936 3.960 0.011 0.000 0.293 169 G HA3 -0.031 3.936 3.960 0.011 0.000 0.293 169 G C -0.475 174.560 174.900 0.224 0.000 1.054 169 G CA -0.685 44.499 45.100 0.140 0.000 0.846 169 G HN 0.235 nan 8.290 nan 0.000 0.525 170 W N 2.841 124.193 121.300 0.086 0.000 2.493 170 W HA 0.229 4.896 4.660 0.011 0.000 0.337 170 W C 0.106 176.769 176.519 0.239 0.000 1.234 170 W CA 1.278 58.724 57.345 0.168 0.000 1.286 170 W CB 0.472 30.062 29.460 0.217 0.000 1.188 170 W HN 0.334 nan 8.180 nan 0.000 0.564 171 S N 2.129 117.684 115.700 -0.241 0.000 2.615 171 S HA 0.185 4.662 4.470 0.011 0.000 0.268 171 S C -0.066 174.049 174.600 -0.807 0.000 1.146 171 S CA -0.701 57.303 58.200 -0.326 0.000 0.818 171 S CB 1.442 64.540 63.200 -0.171 0.000 1.111 171 S HN 0.265 nan 8.310 nan 0.000 0.465 172 V N 1.962 121.224 119.914 -1.086 0.000 2.282 172 V HA -0.215 3.912 4.120 0.011 0.000 0.249 172 V C 2.772 178.607 176.094 -0.431 0.000 1.057 172 V CA 2.536 64.275 62.300 -0.937 0.000 1.032 172 V CB -0.963 30.387 31.823 -0.788 0.000 0.645 172 V HN 1.000 nan 8.190 nan 0.000 0.447 173 K N -0.038 120.174 120.400 -0.313 0.000 2.057 173 K HA -0.197 4.129 4.320 0.011 0.000 0.207 173 K C 2.007 178.480 176.600 -0.211 0.000 1.049 173 K CA 1.739 57.910 56.287 -0.193 0.000 0.931 173 K CB -0.177 32.243 32.500 -0.133 0.000 0.714 173 K HN 0.465 nan 8.250 nan 0.000 0.440 174 N N 0.714 119.277 118.700 -0.229 0.000 2.270 174 N HA -0.089 4.658 4.740 0.011 0.000 0.181 174 N C 1.716 177.082 175.510 -0.240 0.000 1.016 174 N CA 1.037 53.977 53.050 -0.182 0.000 0.870 174 N CB -0.225 38.219 38.487 -0.072 0.000 0.979 174 N HN 0.268 nan 8.380 nan 0.000 0.431 175 A N 1.576 124.114 122.820 -0.470 0.000 1.873 175 A HA -0.154 4.173 4.320 0.011 0.000 0.218 175 A C 2.427 179.848 177.584 -0.271 0.000 1.193 175 A CA 2.354 54.128 52.037 -0.439 0.000 0.629 175 A CB -1.051 17.623 19.000 -0.544 0.000 0.826 175 A HN 0.320 nan 8.150 nan 0.000 0.447 176 A N -0.648 121.979 122.820 -0.322 0.000 1.917 176 A HA -0.224 4.103 4.320 0.011 0.000 0.219 176 A C 2.251 179.624 177.584 -0.351 0.000 1.182 176 A CA 1.906 53.613 52.037 -0.549 0.000 0.633 176 A CB -0.493 18.132 19.000 -0.625 0.000 0.819 176 A HN 0.571 nan 8.150 nan 0.000 0.448 177 R N -1.260 119.094 120.500 -0.243 0.000 2.081 177 R HA -0.091 4.255 4.340 0.011 0.000 0.235 177 R C 2.148 178.344 176.300 -0.174 0.000 1.131 177 R CA 1.402 57.394 56.100 -0.180 0.000 0.960 177 R CB -0.492 29.724 30.300 -0.141 0.000 0.856 177 R HN 0.537 nan 8.270 nan 0.000 0.436 178 L N 1.034 122.149 121.223 -0.180 0.000 2.046 178 L HA -0.137 4.210 4.340 0.011 0.000 0.208 178 L C 1.852 178.604 176.870 -0.197 0.000 1.077 178 L CA 1.669 56.397 54.840 -0.187 0.000 0.747 178 L CB -0.283 41.658 42.059 -0.196 0.000 0.896 178 L HN 0.146 nan 8.230 nan 0.000 0.432 179 I N -0.023 120.405 120.570 -0.237 0.000 2.151 179 I HA -0.333 3.843 4.170 0.011 0.000 0.243 179 I C 2.079 178.095 176.117 -0.168 0.000 1.080 179 I CA 1.636 62.775 61.300 -0.268 0.000 1.339 179 I CB -0.652 37.139 38.000 -0.347 0.000 1.039 179 I HN 0.331 nan 8.210 nan 0.000 0.409 180 D N 0.605 120.913 120.400 -0.154 0.000 2.144 180 D HA -0.177 4.470 4.640 0.011 0.000 0.199 180 D C 2.032 178.297 176.300 -0.057 0.000 0.984 180 D CA 1.173 55.121 54.000 -0.087 0.000 0.834 180 D CB -0.334 40.408 40.800 -0.097 0.000 0.955 180 D HN 0.252 nan 8.370 nan 0.000 0.465 181 L N 1.020 122.195 121.223 -0.080 0.000 2.093 181 L HA -0.083 4.263 4.340 0.011 0.000 0.208 181 L C 1.786 178.642 176.870 -0.024 0.000 1.085 181 L CA 1.709 56.513 54.840 -0.060 0.000 0.755 181 L CB -0.220 41.785 42.059 -0.090 0.000 0.904 181 L HN -0.203 nan 8.230 nan 0.000 0.435 182 E N -0.707 119.477 120.200 -0.027 0.000 2.216 182 E HA -0.063 4.294 4.350 0.011 0.000 0.192 182 E C 2.111 178.818 176.600 0.179 0.000 0.988 182 E CA 0.665 57.088 56.400 0.038 0.000 0.834 182 E CB -0.153 29.528 29.700 -0.031 0.000 0.772 182 E HN 0.460 nan 8.360 nan 0.000 0.479 183 M N 0.690 120.362 119.600 0.119 0.000 2.358 183 M HA -0.100 4.387 4.480 0.011 0.000 0.264 183 M C 1.573 177.942 176.300 0.115 0.000 1.064 183 M CA 1.027 56.449 55.300 0.203 0.000 1.093 183 M CB -0.500 32.178 32.600 0.131 0.000 1.401 183 M HN -0.011 nan 8.290 nan 0.000 0.440 184 E N 0.044 120.279 120.200 0.058 0.000 2.208 184 E HA -0.103 4.254 4.350 0.011 0.000 0.193 184 E C 0.379 176.966 176.600 -0.022 0.000 0.988 184 E CA 0.193 56.600 56.400 0.011 0.000 0.828 184 E CB -0.415 29.284 29.700 -0.000 0.000 0.763 184 E HN 0.442 nan 8.360 nan 0.000 0.478 185 N N 0.132 118.830 118.700 -0.002 0.000 2.648 185 N HA -0.153 4.594 4.740 0.011 0.000 0.265 185 N C 0.644 176.135 175.510 -0.031 0.000 1.100 185 N CA 0.752 53.767 53.050 -0.058 0.000 0.715 185 N CB -1.300 36.988 38.487 -0.331 0.000 0.881 185 N HN 0.250 nan 8.380 nan 0.000 0.548 186 G N 0.140 108.941 108.800 0.001 0.000 2.534 186 G HA2 -0.133 3.834 3.960 0.011 0.000 0.217 186 G HA3 -0.133 3.834 3.960 0.011 0.000 0.217 186 G C 1.277 176.179 174.900 0.002 0.000 1.128 186 G CA 0.566 45.664 45.100 -0.004 0.000 0.784 186 G HN 0.456 nan 8.290 nan 0.000 0.542 187 M N -0.067 119.543 119.600 0.016 0.000 2.428 187 M HA 0.214 4.701 4.480 0.011 0.000 0.239 187 M C 0.483 176.794 176.300 0.019 0.000 1.121 187 M CA 0.219 55.533 55.300 0.023 0.000 1.019 187 M CB -0.149 32.476 32.600 0.041 0.000 1.485 187 M HN 0.183 nan 8.290 nan 0.000 0.484 188 K N 0.924 121.323 120.400 -0.001 0.000 3.150 188 K HA -0.173 4.154 4.320 0.011 0.000 0.267 188 K C -0.669 175.935 176.600 0.008 0.000 1.028 188 K CA 0.049 56.327 56.287 -0.015 0.000 0.753 188 K CB -2.122 30.375 32.500 -0.006 0.000 1.288 188 K HN 0.177 nan 8.250 nan 0.000 0.473 189 L N 1.076 122.316 121.223 0.028 0.000 2.525 189 L HA 0.017 4.364 4.340 0.011 0.000 0.278 189 L C 1.737 178.649 176.870 0.071 0.000 1.218 189 L CA 1.289 56.180 54.840 0.084 0.000 0.878 189 L CB 0.098 42.271 42.059 0.189 0.000 1.127 189 L HN 0.356 nan 8.230 nan 0.000 0.492 190 G N 2.329 111.177 108.800 0.080 0.000 2.732 190 G HA2 0.263 4.230 3.960 0.011 0.000 0.244 190 G HA3 0.263 4.230 3.960 0.011 0.000 0.244 190 G C 1.082 176.049 174.900 0.110 0.000 1.226 190 G CA -0.059 45.086 45.100 0.075 0.000 0.860 190 G HN 0.937 nan 8.290 nan 0.000 0.583 191 G N 0.057 108.915 108.800 0.097 0.000 2.529 191 G HA2 -0.258 3.708 3.960 0.011 0.000 0.219 191 G HA3 -0.258 3.708 3.960 0.011 0.000 0.219 191 G C 1.846 176.843 174.900 0.162 0.000 1.177 191 G CA 1.024 46.198 45.100 0.124 0.000 0.773 191 G HN 0.619 nan 8.290 nan 0.000 0.573 192 R N 0.680 121.259 120.500 0.132 0.000 2.075 192 R HA -0.039 4.307 4.340 0.011 0.000 0.232 192 R C -0.101 176.292 176.300 0.154 0.000 1.126 192 R CA 1.414 57.598 56.100 0.139 0.000 0.963 192 R CB -1.031 29.335 30.300 0.110 0.000 0.858 192 R HN 0.403 nan 8.270 nan 0.000 0.435 193 P HA -0.127 nan 4.420 nan 0.000 0.229 193 P C 0.855 178.252 177.300 0.161 0.000 1.160 193 P CA 1.255 64.438 63.100 0.138 0.000 0.777 193 P CB -0.157 31.612 31.700 0.114 0.000 0.814 194 H N 1.378 120.511 119.070 0.105 0.000 2.326 194 H HA -0.050 4.512 4.556 0.011 0.000 0.301 194 H C 1.607 177.016 175.328 0.136 0.000 1.081 194 H CA 1.476 57.588 56.048 0.106 0.000 1.334 194 H CB 0.081 29.901 29.762 0.097 0.000 1.385 194 H HN 0.121 nan 8.280 nan 0.000 0.504 195 E N 0.035 120.327 120.200 0.154 0.000 2.085 195 E HA -0.163 4.193 4.350 0.011 0.000 0.194 195 E C 2.431 179.125 176.600 0.157 0.000 0.994 195 E CA 1.189 57.684 56.400 0.159 0.000 0.801 195 E CB -0.077 29.767 29.700 0.240 0.000 0.743 195 E HN 0.239 nan 8.360 nan 0.000 0.453 196 S N 0.518 116.345 115.700 0.211 0.000 2.356 196 S HA -0.210 4.267 4.470 0.011 0.000 0.223 196 S C 1.992 176.698 174.600 0.176 0.000 1.032 196 S CA 1.528 59.873 58.200 0.242 0.000 1.005 196 S CB -0.093 63.212 63.200 0.174 0.000 0.867 196 S HN 0.092 nan 8.310 nan 0.000 0.449 197 R N 0.864 121.412 120.500 0.081 0.000 2.113 197 R HA -0.073 4.274 4.340 0.011 0.000 0.244 197 R C 2.199 178.491 176.300 -0.012 0.000 1.142 197 R CA 2.172 58.302 56.100 0.049 0.000 0.953 197 R CB -0.498 29.789 30.300 -0.021 0.000 0.860 197 R HN 0.356 nan 8.270 nan 0.000 0.438 198 M N -0.271 119.204 119.600 -0.209 0.000 2.200 198 M HA -0.079 4.407 4.480 0.011 0.000 0.265 198 M C 2.116 178.307 176.300 -0.181 0.000 1.066 198 M CA 1.554 56.625 55.300 -0.381 0.000 1.127 198 M CB -1.249 30.855 32.600 -0.827 0.000 1.379 198 M HN 0.266 nan 8.290 nan 0.000 0.420 199 H N -1.177 117.926 119.070 0.056 0.000 2.353 199 H HA -0.129 4.434 4.556 0.011 0.000 0.300 199 H C 2.041 177.300 175.328 -0.115 0.000 1.090 199 H CA 1.606 57.709 56.048 0.091 0.000 1.327 199 H CB -0.642 29.245 29.762 0.209 0.000 1.383 199 H HN 0.343 nan 8.280 nan 0.000 0.508 200 F N 1.540 121.492 119.950 0.004 0.000 2.075 200 F HA -0.148 4.385 4.527 0.011 0.000 0.297 200 F C 2.421 178.148 175.800 -0.121 0.000 1.113 200 F CA 1.008 58.944 58.000 -0.107 0.000 1.218 200 F CB -0.677 38.295 39.000 -0.046 0.000 0.984 200 F HN -0.048 nan 8.300 nan 0.000 0.472 201 I N -0.100 120.335 120.570 -0.226 0.000 2.127 201 I HA -0.376 3.801 4.170 0.011 0.000 0.241 201 I C 2.387 178.278 176.117 -0.377 0.000 1.075 201 I CA 2.034 63.196 61.300 -0.230 0.000 1.334 201 I CB -0.943 36.982 38.000 -0.125 0.000 1.040 201 I HN 0.212 nan 8.210 nan 0.000 0.405 202 H N 0.295 119.091 119.070 -0.457 0.000 2.353 202 H HA -0.115 4.448 4.556 0.011 0.000 0.300 202 H C 2.101 177.008 175.328 -0.701 0.000 1.090 202 H CA 1.894 57.573 56.048 -0.615 0.000 1.327 202 H CB -0.310 28.759 29.762 -1.155 0.000 1.383 202 H HN 0.364 nan 8.280 nan 0.000 0.508 203 N N -0.491 117.773 118.700 -0.727 0.000 2.166 203 N HA -0.210 4.537 4.740 0.011 0.000 0.186 203 N C 1.426 176.502 175.510 -0.723 0.000 1.019 203 N CA 0.880 53.434 53.050 -0.826 0.000 0.856 203 N CB -0.149 37.532 38.487 -1.344 0.000 0.993 203 N HN 0.288 nan 8.380 nan 0.000 0.426 204 Y N 1.388 121.188 120.300 -0.834 0.000 2.181 204 Y HA -0.139 4.418 4.550 0.011 0.000 0.288 204 Y C 1.887 177.733 175.900 -0.090 0.000 1.146 204 Y CA 1.367 59.192 58.100 -0.458 0.000 1.164 204 Y CB -0.086 38.022 38.460 -0.587 0.000 0.982 204 Y HN 0.047 nan 8.280 nan 0.000 0.515 205 I N -0.655 119.957 120.570 0.072 0.000 2.202 205 I HA -0.322 3.854 4.170 0.011 0.000 0.242 205 I C 2.302 178.399 176.117 -0.033 0.000 1.091 205 I CA 0.979 62.388 61.300 0.181 0.000 1.368 205 I CB -0.448 37.676 38.000 0.206 0.000 1.058 205 I HN 0.226 nan 8.210 nan 0.000 0.410 206 L N 0.321 121.425 121.223 -0.198 0.000 2.051 206 L HA -0.320 4.027 4.340 0.011 0.000 0.214 206 L C 2.051 178.831 176.870 -0.150 0.000 1.076 206 L CA 1.955 56.611 54.840 -0.307 0.000 0.758 206 L CB -0.753 41.117 42.059 -0.314 0.000 0.890 206 L HN 0.337 nan 8.230 nan 0.000 0.433 207 D N -1.130 119.194 120.400 -0.127 0.000 2.123 207 D HA -0.171 4.475 4.640 0.011 0.000 0.200 207 D C 2.351 178.619 176.300 -0.053 0.000 0.976 207 D CA 1.224 55.195 54.000 -0.049 0.000 0.831 207 D CB 0.217 40.963 40.800 -0.089 0.000 0.974 207 D HN 0.074 nan 8.370 nan 0.000 0.469 208 S N -1.135 114.429 115.700 -0.226 0.000 2.383 208 S HA -0.082 4.394 4.470 0.011 0.000 0.227 208 S C 0.540 174.799 174.600 -0.567 0.000 1.026 208 S CA 0.763 58.760 58.200 -0.339 0.000 0.981 208 S CB -0.158 62.890 63.200 -0.253 0.000 0.818 208 S HN 0.198 nan 8.310 nan 0.000 0.472 209 F N 1.931 121.748 119.950 -0.223 0.000 2.739 209 F HA 0.347 4.880 4.527 0.011 0.000 0.345 209 F C 0.629 175.918 175.800 -0.852 0.000 1.373 209 F CA -1.488 56.071 58.000 -0.735 0.000 1.160 209 F CB -0.415 38.203 39.000 -0.636 0.000 1.137 209 F HN 0.254 nan 8.300 nan 0.000 0.524 210 Y N -1.070 119.036 120.300 -0.323 0.000 2.465 210 Y HA -0.260 4.297 4.550 0.011 0.000 0.289 210 Y C 1.472 177.422 175.900 0.082 0.000 1.150 210 Y CA 1.089 59.150 58.100 -0.065 0.000 1.293 210 Y CB -1.423 37.078 38.460 0.068 0.000 0.977 210 Y HN 0.400 nan 8.280 nan 0.000 0.556 211 Y N -0.401 119.779 120.300 -0.201 0.000 2.449 211 Y HA 0.695 5.251 4.550 0.011 0.000 0.254 211 Y C 0.813 176.698 175.900 -0.026 0.000 1.140 211 Y CA -1.345 56.693 58.100 -0.103 0.000 1.272 211 Y CB -0.541 37.712 38.460 -0.344 0.000 1.114 211 Y HN 0.091 nan 8.280 nan 0.000 0.525 212 A N 3.090 125.731 122.820 -0.300 0.000 2.316 212 A HA 0.226 4.553 4.320 0.011 0.000 0.311 212 A C 1.419 178.928 177.584 -0.125 0.000 1.339 212 A CA -0.170 51.742 52.037 -0.209 0.000 0.960 212 A CB 0.041 18.770 19.000 -0.451 0.000 1.152 212 A HN 0.584 nan 8.150 nan 0.000 0.547 213 E N 2.710 122.866 120.200 -0.074 0.000 2.136 213 E HA -0.350 4.006 4.350 0.011 0.000 0.202 213 E C 0.794 177.231 176.600 -0.271 0.000 1.019 213 E CA 2.083 58.457 56.400 -0.043 0.000 0.819 213 E CB -0.381 29.308 29.700 -0.020 0.000 0.739 213 E HN 0.756 nan 8.360 nan 0.000 0.458 214 E N 0.643 120.385 120.200 -0.763 0.000 2.164 214 E HA -0.256 4.100 4.350 0.011 0.000 0.206 214 E C 2.327 178.106 176.600 -1.368 0.000 1.032 214 E CA 2.447 58.074 56.400 -1.288 0.000 0.832 214 E CB -0.492 28.284 29.700 -1.539 0.000 0.742 214 E HN 0.563 nan 8.360 nan 0.000 0.460 215 V N -2.288 117.005 119.914 -1.035 0.000 2.649 215 V HA -0.138 3.988 4.120 0.011 0.000 0.248 215 V C 1.747 177.578 176.094 -0.439 0.000 1.054 215 V CA 1.149 62.887 62.300 -0.937 0.000 1.073 215 V CB -0.915 30.563 31.823 -0.575 0.000 0.699 215 V HN 0.164 nan 8.190 nan 0.000 0.463 216 Y N 0.220 120.411 120.300 -0.182 0.000 2.242 216 Y HA -0.034 4.522 4.550 0.011 0.000 0.291 216 Y C 2.344 178.256 175.900 0.018 0.000 1.137 216 Y CA 1.998 60.101 58.100 0.005 0.000 1.181 216 Y CB -0.775 37.695 38.460 0.016 0.000 0.989 216 Y HN 0.289 nan 8.280 nan 0.000 0.527 217 F N -0.098 119.813 119.950 -0.065 0.000 2.095 217 F HA -0.295 4.238 4.527 0.011 0.000 0.298 217 F C 1.840 177.684 175.800 0.072 0.000 1.104 217 F CA 1.354 59.250 58.000 -0.173 0.000 1.232 217 F CB -0.553 38.327 39.000 -0.200 0.000 0.987 217 F HN -0.064 nan 8.300 nan 0.000 0.475 218 F N -0.437 119.609 119.950 0.160 0.000 2.095 218 F HA -0.239 4.295 4.527 0.011 0.000 0.298 218 F C 2.385 178.234 175.800 0.081 0.000 1.104 218 F CA 1.324 59.409 58.000 0.142 0.000 1.232 218 F CB -1.916 37.200 39.000 0.193 0.000 0.987 218 F HN 0.099 nan 8.300 nan 0.000 0.475 219 Y N 0.574 120.928 120.300 0.089 0.000 2.163 219 Y HA -0.166 4.390 4.550 0.011 0.000 0.288 219 Y C 2.833 178.666 175.900 -0.111 0.000 1.136 219 Y CA 1.060 59.034 58.100 -0.211 0.000 1.147 219 Y CB -1.103 37.307 38.460 -0.084 0.000 0.987 219 Y HN 0.095 nan 8.280 nan 0.000 0.509 220 S N -0.067 115.637 115.700 0.007 0.000 2.368 220 S HA -0.217 4.260 4.470 0.011 0.000 0.226 220 S C 1.985 176.535 174.600 -0.084 0.000 1.044 220 S CA 1.802 59.977 58.200 -0.042 0.000 1.062 220 S CB -0.318 62.968 63.200 0.144 0.000 0.931 220 S HN 0.531 nan 8.310 nan 0.000 0.440 221 E N -0.227 119.872 120.200 -0.168 0.000 2.110 221 E HA -0.136 4.221 4.350 0.011 0.000 0.193 221 E C 1.765 178.344 176.600 -0.035 0.000 0.988 221 E CA 1.185 57.493 56.400 -0.153 0.000 0.804 221 E CB -0.603 28.908 29.700 -0.315 0.000 0.745 221 E HN 0.826 nan 8.360 nan 0.000 0.458 222 Y N 1.387 121.628 120.300 -0.099 0.000 2.145 222 Y HA -0.180 4.377 4.550 0.011 0.000 0.286 222 Y C 2.189 178.033 175.900 -0.093 0.000 1.145 222 Y CA 1.442 59.498 58.100 -0.072 0.000 1.148 222 Y CB -0.438 37.927 38.460 -0.158 0.000 0.981 222 Y HN -0.071 nan 8.280 nan 0.000 0.507 223 L N -0.405 120.613 121.223 -0.342 0.000 2.056 223 L HA -0.212 4.134 4.340 0.011 0.000 0.207 223 L C 2.492 179.205 176.870 -0.262 0.000 1.078 223 L CA 1.302 55.914 54.840 -0.379 0.000 0.749 223 L CB -0.601 41.265 42.059 -0.322 0.000 0.901 223 L HN 0.256 nan 8.230 nan 0.000 0.433 224 I N 0.163 120.629 120.570 -0.174 0.000 2.145 224 I HA -0.297 3.879 4.170 0.011 0.000 0.244 224 I C 2.538 178.585 176.117 -0.117 0.000 1.075 224 I CA 1.742 62.976 61.300 -0.110 0.000 1.332 224 I CB -0.952 37.013 38.000 -0.059 0.000 1.033 224 I HN 0.335 nan 8.210 nan 0.000 0.410 225 G N 1.301 110.013 108.800 -0.145 0.000 2.471 225 G HA2 -0.141 3.826 3.960 0.011 0.000 0.219 225 G HA3 -0.141 3.826 3.960 0.011 0.000 0.219 225 G C 1.380 176.190 174.900 -0.151 0.000 1.125 225 G CA 0.585 45.614 45.100 -0.118 0.000 0.775 225 G HN 0.649 nan 8.290 nan 0.000 0.548 226 I N -2.995 117.424 120.570 -0.252 0.000 3.889 226 I HA 0.517 4.693 4.170 0.011 0.000 0.332 226 I C 1.106 177.152 176.117 -0.119 0.000 1.493 226 I CA -0.016 61.164 61.300 -0.200 0.000 1.158 226 I CB -0.071 37.738 38.000 -0.319 0.000 1.117 226 I HN 0.071 nan 8.210 nan 0.000 0.411 227 G N 2.230 110.971 108.800 -0.098 0.000 2.295 227 G HA2 -0.278 3.688 3.960 0.011 0.000 0.287 227 G HA3 -0.278 3.688 3.960 0.011 0.000 0.287 227 G C 0.069 174.936 174.900 -0.055 0.000 1.055 227 G CA 0.244 45.308 45.100 -0.060 0.000 0.922 227 G HN 0.734 nan 8.290 nan 0.000 0.503 228 Q N -1.058 118.693 119.800 -0.082 0.000 2.831 228 Q HA 0.283 4.629 4.340 0.011 0.000 0.366 228 Q C 1.413 177.367 176.000 -0.076 0.000 0.899 228 Q CA -0.303 55.462 55.803 -0.063 0.000 0.987 228 Q CB 0.735 29.444 28.738 -0.048 0.000 1.382 228 Q HN 0.522 nan 8.270 nan 0.000 0.403 229 K N 0.532 120.896 120.400 -0.060 0.000 2.296 229 K HA -0.065 4.261 4.320 0.011 0.000 0.200 229 K C 1.281 177.855 176.600 -0.044 0.000 1.048 229 K CA 0.859 57.111 56.287 -0.059 0.000 0.966 229 K CB 0.596 33.064 32.500 -0.053 0.000 0.754 229 K HN 0.154 nan 8.250 nan 0.000 0.466 230 E N 1.044 121.225 120.200 -0.032 0.000 2.152 230 E HA -0.140 4.217 4.350 0.011 0.000 0.192 230 E C 1.745 178.336 176.600 -0.014 0.000 0.983 230 E CA 0.668 57.059 56.400 -0.016 0.000 0.818 230 E CB 0.068 29.762 29.700 -0.009 0.000 0.758 230 E HN 0.152 nan 8.360 nan 0.000 0.467 231 K N 0.967 121.348 120.400 -0.032 0.000 2.026 231 K HA -0.060 4.267 4.320 0.011 0.000 0.208 231 K C 1.985 178.540 176.600 -0.075 0.000 1.048 231 K CA 1.175 57.432 56.287 -0.049 0.000 0.929 231 K CB -0.289 32.172 32.500 -0.066 0.000 0.713 231 K HN 0.064 nan 8.250 nan 0.000 0.439 232 A N 1.431 124.195 122.820 -0.094 0.000 1.883 232 A HA -0.216 4.110 4.320 0.011 0.000 0.217 232 A C 2.194 179.801 177.584 0.038 0.000 1.186 232 A CA 2.106 54.101 52.037 -0.070 0.000 0.624 232 A CB -0.487 18.473 19.000 -0.065 0.000 0.822 232 A HN 0.402 nan 8.150 nan 0.000 0.444 233 K N -0.014 120.414 120.400 0.047 0.000 2.103 233 K HA -0.193 4.133 4.320 0.011 0.000 0.207 233 K C 1.920 178.614 176.600 0.157 0.000 1.048 233 K CA 1.802 58.167 56.287 0.130 0.000 0.930 233 K CB -0.156 32.388 32.500 0.073 0.000 0.716 233 K HN 0.522 nan 8.250 nan 0.000 0.444 234 K N 0.092 120.543 120.400 0.085 0.000 2.097 234 K HA -0.068 4.259 4.320 0.011 0.000 0.205 234 K C 1.997 178.647 176.600 0.083 0.000 1.050 234 K CA 1.129 57.457 56.287 0.069 0.000 0.938 234 K CB -0.025 32.505 32.500 0.048 0.000 0.718 234 K HN -0.051 nan 8.250 nan 0.000 0.442 235 V N 1.361 121.333 119.914 0.096 0.000 2.252 235 V HA -0.268 3.859 4.120 0.011 0.000 0.249 235 V C 2.286 178.501 176.094 0.203 0.000 1.056 235 V CA 1.751 64.163 62.300 0.187 0.000 1.022 235 V CB -0.469 31.434 31.823 0.132 0.000 0.641 235 V HN 0.093 nan 8.190 nan 0.000 0.445 236 V N -0.091 119.930 119.914 0.178 0.000 2.343 236 V HA -0.273 3.854 4.120 0.011 0.000 0.247 236 V C 2.385 178.440 176.094 -0.065 0.000 1.051 236 V CA 2.132 64.520 62.300 0.146 0.000 1.036 236 V CB -0.798 31.233 31.823 0.347 0.000 0.654 236 V HN 0.646 nan 8.190 nan 0.000 0.451 237 E N 0.107 120.260 120.200 -0.078 0.000 2.110 237 E HA -0.275 4.082 4.350 0.011 0.000 0.193 237 E C 2.346 178.840 176.600 -0.177 0.000 0.988 237 E CA 1.340 57.613 56.400 -0.212 0.000 0.804 237 E CB -0.226 29.392 29.700 -0.136 0.000 0.745 237 E HN 0.428 nan 8.360 nan 0.000 0.458 238 R N 1.024 121.466 120.500 -0.097 0.000 2.073 238 R HA -0.106 4.240 4.340 0.011 0.000 0.234 238 R C 2.287 178.374 176.300 -0.355 0.000 1.134 238 R CA 1.899 57.939 56.100 -0.101 0.000 0.952 238 R CB -0.979 29.373 30.300 0.086 0.000 0.850 238 R HN 0.202 nan 8.270 nan 0.000 0.433 239 G N 0.601 108.955 108.800 -0.744 0.000 2.440 239 G HA2 -0.244 3.722 3.960 0.011 0.000 0.218 239 G HA3 -0.244 3.722 3.960 0.011 0.000 0.218 239 G C 1.543 176.091 174.900 -0.586 0.000 1.154 239 G CA 1.162 45.417 45.100 -1.408 0.000 0.767 239 G HN 0.369 nan 8.290 nan 0.000 0.552 240 I N 0.539 120.896 120.570 -0.355 0.000 2.264 240 I HA -0.138 4.039 4.170 0.011 0.000 0.248 240 I C 2.689 178.687 176.117 -0.198 0.000 1.111 240 I CA 1.016 62.172 61.300 -0.241 0.000 1.382 240 I CB -0.074 37.757 38.000 -0.282 0.000 1.060 240 I HN 0.096 nan 8.210 nan 0.000 0.418 241 E N 0.207 120.289 120.200 -0.198 0.000 2.106 241 E HA -0.139 4.218 4.350 0.011 0.000 0.192 241 E C 2.143 178.694 176.600 -0.082 0.000 0.984 241 E CA 1.132 57.456 56.400 -0.127 0.000 0.806 241 E CB -0.103 29.535 29.700 -0.103 0.000 0.750 241 E HN 0.445 nan 8.360 nan 0.000 0.458 242 M N 0.258 119.793 119.600 -0.109 0.000 2.514 242 M HA 0.054 4.541 4.480 0.011 0.000 0.258 242 M C 1.108 177.450 176.300 0.070 0.000 1.119 242 M CA 0.292 55.606 55.300 0.023 0.000 1.111 242 M CB -0.229 32.443 32.600 0.120 0.000 1.390 242 M HN -0.121 nan 8.290 nan 0.000 0.475 243 S N -0.793 114.895 115.700 -0.020 0.000 2.704 243 S HA 0.460 4.936 4.470 0.011 0.000 0.305 243 S C -0.063 174.546 174.600 0.014 0.000 1.107 243 S CA -0.668 57.551 58.200 0.032 0.000 0.993 243 S CB 2.464 65.672 63.200 0.014 0.000 1.110 243 S HN 0.099 nan 8.310 nan 0.000 0.534 244 D N -0.505 119.919 120.400 0.039 0.000 2.599 244 D HA 0.379 5.025 4.640 0.011 0.000 0.249 244 D C 0.417 176.750 176.300 0.055 0.000 1.313 244 D CA -0.079 53.939 54.000 0.030 0.000 0.815 244 D CB 0.127 40.950 40.800 0.038 0.000 1.077 244 D HN 0.727 nan 8.370 nan 0.000 0.492 245 G N 0.088 108.932 108.800 0.073 0.000 3.107 245 G HA2 0.483 4.449 3.960 0.011 0.000 0.232 245 G HA3 0.483 4.449 3.960 0.011 0.000 0.232 245 G C 0.453 175.430 174.900 0.127 0.000 1.339 245 G CA -0.461 44.712 45.100 0.122 0.000 1.033 245 G HN 0.196 nan 8.290 nan 0.000 0.567 246 M N -1.113 118.587 119.600 0.167 0.000 2.347 246 M HA 0.483 4.969 4.480 0.011 0.000 0.324 246 M C 1.040 177.380 176.300 0.067 0.000 1.028 246 M CA -0.094 55.280 55.300 0.124 0.000 0.988 246 M CB 0.401 33.110 32.600 0.181 0.000 1.528 246 M HN 0.350 nan 8.290 nan 0.000 0.550 247 F N 1.866 121.831 119.950 0.025 0.000 2.031 247 F HA -0.032 4.502 4.527 0.011 0.000 0.295 247 F C 1.537 177.371 175.800 0.056 0.000 1.133 247 F CA 2.091 60.119 58.000 0.047 0.000 1.188 247 F CB -0.059 39.029 39.000 0.147 0.000 0.974 247 F HN 0.186 nan 8.300 nan 0.000 0.473 248 L N -0.544 120.892 121.223 0.354 0.000 2.191 248 L HA -0.216 4.130 4.340 0.011 0.000 0.212 248 L C 2.410 179.351 176.870 0.118 0.000 1.103 248 L CA 1.153 56.161 54.840 0.281 0.000 0.769 248 L CB -0.704 41.471 42.059 0.194 0.000 0.908 248 L HN 0.144 nan 8.230 nan 0.000 0.438 249 S N -0.236 115.451 115.700 -0.022 0.000 2.387 249 S HA -0.017 4.459 4.470 0.011 0.000 0.226 249 S C 1.911 176.414 174.600 -0.161 0.000 1.026 249 S CA 0.864 59.005 58.200 -0.099 0.000 0.972 249 S CB -0.070 63.046 63.200 -0.141 0.000 0.814 249 S HN 0.314 nan 8.310 nan 0.000 0.477 250 L N -0.357 120.681 121.223 -0.308 0.000 2.109 250 L HA -0.048 4.299 4.340 0.011 0.000 0.207 250 L C 2.292 178.973 176.870 -0.315 0.000 1.086 250 L CA 1.264 55.803 54.840 -0.500 0.000 0.760 250 L CB -0.596 40.783 42.059 -1.132 0.000 0.910 250 L HN 0.330 nan 8.230 nan 0.000 0.437 251 Y N -0.273 119.821 120.300 -0.342 0.000 2.242 251 Y HA -0.319 4.238 4.550 0.011 0.000 0.291 251 Y C 2.588 178.550 175.900 0.104 0.000 1.137 251 Y CA 1.446 59.570 58.100 0.040 0.000 1.181 251 Y CB -0.272 38.191 38.460 0.005 0.000 0.989 251 Y HN 0.111 nan 8.280 nan 0.000 0.527 252 Y N -0.027 120.228 120.300 -0.076 0.000 2.206 252 Y HA 0.055 4.612 4.550 0.011 0.000 0.292 252 Y C 2.520 178.317 175.900 -0.172 0.000 1.123 252 Y CA 1.580 59.604 58.100 -0.128 0.000 1.142 252 Y CB -0.848 37.562 38.460 -0.083 0.000 1.006 252 Y HN 0.075 nan 8.280 nan 0.000 0.518 253 G N 0.485 109.177 108.800 -0.181 0.000 2.446 253 G HA2 -0.300 3.666 3.960 0.011 0.000 0.217 253 G HA3 -0.300 3.666 3.960 0.011 0.000 0.217 253 G C 1.530 176.430 174.900 -0.000 0.000 1.168 253 G CA 1.356 46.266 45.100 -0.316 0.000 0.771 253 G HN 0.433 nan 8.290 nan 0.000 0.551 254 L N 0.069 121.373 121.223 0.135 0.000 2.168 254 L HA 0.245 4.591 4.340 0.011 0.000 0.203 254 L C 2.758 179.696 176.870 0.112 0.000 1.078 254 L CA 1.136 56.145 54.840 0.282 0.000 0.780 254 L CB -0.109 42.174 42.059 0.373 0.000 0.939 254 L HN 0.063 nan 8.230 nan 0.000 0.451 255 V N -0.523 119.347 119.914 -0.073 0.000 2.725 255 V HA -0.077 4.049 4.120 0.011 0.000 0.247 255 V C 1.950 177.913 176.094 -0.219 0.000 1.058 255 V CA 1.002 63.186 62.300 -0.193 0.000 1.080 255 V CB -0.251 31.229 31.823 -0.571 0.000 0.713 255 V HN 0.342 nan 8.190 nan 0.000 0.465 256 M N -0.673 118.744 119.600 -0.306 0.000 2.428 256 M HA 0.265 4.752 4.480 0.011 0.000 0.239 256 M C 0.496 176.644 176.300 -0.254 0.000 1.121 256 M CA 0.019 55.121 55.300 -0.330 0.000 1.019 256 M CB -0.918 31.348 32.600 -0.557 0.000 1.485 256 M HN 0.340 nan 8.290 nan 0.000 0.484 257 D N 3.328 123.658 120.400 -0.118 0.000 3.082 257 D HA -0.155 4.492 4.640 0.011 0.000 0.234 257 D C -0.841 175.431 176.300 -0.046 0.000 1.159 257 D CA 0.636 54.673 54.000 0.063 0.000 0.875 257 D CB -0.222 40.612 40.800 0.057 0.000 0.946 257 D HN 0.342 nan 8.370 nan 0.000 0.411 258 E N 1.752 121.837 120.200 -0.193 0.000 2.731 258 E HA 0.093 4.450 4.350 0.011 0.000 0.248 258 E C 0.750 177.135 176.600 -0.358 0.000 1.084 258 E CA -0.398 55.826 56.400 -0.294 0.000 0.776 258 E CB 1.027 30.411 29.700 -0.527 0.000 1.404 258 E HN 0.559 nan 8.360 nan 0.000 0.395 259 E N 2.033 122.037 120.200 -0.326 0.000 2.268 259 E HA -0.128 4.228 4.350 0.011 0.000 0.195 259 E C 1.639 178.112 176.600 -0.213 0.000 0.995 259 E CA 1.058 57.219 56.400 -0.397 0.000 0.836 259 E CB 0.262 29.842 29.700 -0.199 0.000 0.763 259 E HN 0.453 nan 8.360 nan 0.000 0.491 260 A N 0.570 123.291 122.820 -0.165 0.000 1.978 260 A HA -0.165 4.161 4.320 0.011 0.000 0.220 260 A C 2.359 179.831 177.584 -0.186 0.000 1.170 260 A CA 1.330 53.296 52.037 -0.118 0.000 0.636 260 A CB -0.803 18.157 19.000 -0.067 0.000 0.810 260 A HN 0.293 nan 8.150 nan 0.000 0.448 261 V N -1.011 118.723 119.914 -0.300 0.000 2.469 261 V HA -0.277 3.850 4.120 0.011 0.000 0.251 261 V C 2.253 178.064 176.094 -0.472 0.000 1.064 261 V CA 2.102 64.182 62.300 -0.366 0.000 1.066 261 V CB -0.836 30.798 31.823 -0.314 0.000 0.667 261 V HN 0.704 nan 8.190 nan 0.000 0.461 262 Y N 0.918 121.041 120.300 -0.295 0.000 2.181 262 Y HA -0.059 4.498 4.550 0.011 0.000 0.288 262 Y C 2.535 178.285 175.900 -0.249 0.000 1.146 262 Y CA 1.516 59.384 58.100 -0.386 0.000 1.164 262 Y CB -1.243 36.664 38.460 -0.922 0.000 0.982 262 Y HN 0.308 nan 8.280 nan 0.000 0.515 263 G N -0.667 108.080 108.800 -0.089 0.000 2.430 263 G HA2 -0.165 3.802 3.960 0.011 0.000 0.216 263 G HA3 -0.165 3.802 3.960 0.011 0.000 0.216 263 G C 1.137 176.007 174.900 -0.050 0.000 1.146 263 G CA 0.901 45.977 45.100 -0.040 0.000 0.793 263 G HN 0.259 nan 8.290 nan 0.000 0.537 264 D N 0.509 120.856 120.400 -0.089 0.000 2.144 264 D HA -0.040 4.607 4.640 0.011 0.000 0.199 264 D C 2.507 178.739 176.300 -0.113 0.000 0.984 264 D CA 0.410 54.348 54.000 -0.102 0.000 0.834 264 D CB -0.091 40.632 40.800 -0.129 0.000 0.955 264 D HN 0.277 nan 8.370 nan 0.000 0.465 265 L N 0.264 121.425 121.223 -0.103 0.000 2.131 265 L HA -0.066 4.280 4.340 0.011 0.000 0.206 265 L C 2.379 179.276 176.870 0.045 0.000 1.087 265 L CA 0.776 55.578 54.840 -0.064 0.000 0.767 265 L CB -0.137 41.923 42.059 0.002 0.000 0.917 265 L HN -0.055 nan 8.230 nan 0.000 0.441 266 K N 0.111 120.548 120.400 0.061 0.000 2.103 266 K HA -0.210 4.116 4.320 0.011 0.000 0.207 266 K C 2.247 178.883 176.600 0.060 0.000 1.048 266 K CA 1.360 57.700 56.287 0.089 0.000 0.930 266 K CB 0.085 32.620 32.500 0.060 0.000 0.716 266 K HN 0.221 nan 8.250 nan 0.000 0.444 267 R N 0.394 120.894 120.500 0.001 0.000 2.070 267 R HA -0.091 4.255 4.340 0.011 0.000 0.232 267 R C 2.289 178.557 176.300 -0.054 0.000 1.138 267 R CA 1.531 57.617 56.100 -0.023 0.000 0.936 267 R CB -0.243 30.031 30.300 -0.044 0.000 0.839 267 R HN 0.073 nan 8.270 nan 0.000 0.429 268 K N -0.483 119.827 120.400 -0.150 0.000 2.304 268 K HA -0.206 4.121 4.320 0.011 0.000 0.204 268 K C 1.055 177.503 176.600 -0.252 0.000 1.044 268 K CA 1.526 57.641 56.287 -0.287 0.000 0.932 268 K CB 0.041 32.227 32.500 -0.523 0.000 0.735 268 K HN 0.379 nan 8.250 nan 0.000 0.468 269 Y N -1.236 119.055 120.300 -0.015 0.000 2.500 269 Y HA 0.056 4.612 4.550 0.011 0.000 0.246 269 Y C 0.540 176.439 175.900 -0.002 0.000 1.146 269 Y CA -0.728 57.367 58.100 -0.007 0.000 1.230 269 Y CB 1.166 39.622 38.460 -0.007 0.000 1.214 269 Y HN 0.003 nan 8.280 nan 0.000 0.526 282 S N 0.367 116.047 115.700 -0.033 0.000 2.365 282 S HA -0.272 4.204 4.470 0.011 0.000 0.225 282 S C 1.928 176.492 174.600 -0.059 0.000 1.039 282 S CA 2.287 60.472 58.200 -0.025 0.000 1.033 282 S CB -0.514 62.690 63.200 0.008 0.000 0.887 282 S HN 0.724 nan 8.310 nan 0.000 0.447 283 K N 1.551 121.907 120.400 -0.073 0.000 2.057 283 K HA -0.061 4.266 4.320 0.011 0.000 0.207 283 K C 2.505 179.009 176.600 -0.160 0.000 1.049 283 K CA 1.575 57.803 56.287 -0.100 0.000 0.931 283 K CB -0.190 32.260 32.500 -0.083 0.000 0.714 283 K HN 0.653 nan 8.250 nan 0.000 0.440 284 E N 1.050 121.104 120.200 -0.244 0.000 2.106 284 E HA -0.181 4.175 4.350 0.011 0.000 0.192 284 E C 2.031 178.421 176.600 -0.349 0.000 0.984 284 E CA 0.985 57.136 56.400 -0.415 0.000 0.806 284 E CB -0.486 28.690 29.700 -0.873 0.000 0.750 284 E HN 0.320 nan 8.360 nan 0.000 0.458 285 L N 1.146 122.226 121.223 -0.239 0.000 2.093 285 L HA -0.158 4.189 4.340 0.011 0.000 0.208 285 L C 2.110 178.939 176.870 -0.069 0.000 1.085 285 L CA 1.376 56.151 54.840 -0.109 0.000 0.755 285 L CB -0.304 41.729 42.059 -0.043 0.000 0.904 285 L HN 0.005 nan 8.230 nan 0.000 0.435 286 D N -0.063 120.294 120.400 -0.072 0.000 2.123 286 D HA -0.126 4.521 4.640 0.011 0.000 0.200 286 D C 2.388 178.640 176.300 -0.078 0.000 0.976 286 D CA 0.956 54.927 54.000 -0.049 0.000 0.831 286 D CB -0.056 40.736 40.800 -0.015 0.000 0.974 286 D HN 0.226 nan 8.370 nan 0.000 0.469 287 L N 0.787 121.950 121.223 -0.100 0.000 2.042 287 L HA -0.156 4.190 4.340 0.011 0.000 0.210 287 L C 2.542 179.370 176.870 -0.070 0.000 1.076 287 L CA 0.765 55.553 54.840 -0.087 0.000 0.749 287 L CB -0.268 41.748 42.059 -0.072 0.000 0.893 287 L HN 0.092 nan 8.230 nan 0.000 0.432 288 L N -0.871 120.323 121.223 -0.048 0.000 2.093 288 L HA -0.199 4.147 4.340 0.011 0.000 0.208 288 L C 2.698 179.592 176.870 0.039 0.000 1.085 288 L CA 1.318 56.175 54.840 0.027 0.000 0.755 288 L CB -0.228 41.866 42.059 0.058 0.000 0.904 288 L HN 0.085 nan 8.230 nan 0.000 0.435 289 R N 0.169 120.668 120.500 -0.002 0.000 2.066 289 R HA -0.051 4.295 4.340 0.011 0.000 0.232 289 R C 2.331 178.578 176.300 -0.089 0.000 1.131 289 R CA 1.992 58.087 56.100 -0.007 0.000 0.955 289 R CB -0.472 29.809 30.300 -0.030 0.000 0.851 289 R HN 0.400 nan 8.270 nan 0.000 0.432 290 I N 1.248 121.698 120.570 -0.199 0.000 2.163 290 I HA -0.325 3.851 4.170 0.011 0.000 0.243 290 I C 1.795 177.676 176.117 -0.393 0.000 1.085 290 I CA 1.254 62.257 61.300 -0.494 0.000 1.347 290 I CB -0.302 37.272 38.000 -0.711 0.000 1.044 290 I HN 0.251 nan 8.210 nan 0.000 0.408 291 N N -0.531 118.059 118.700 -0.184 0.000 2.331 291 N HA -0.201 4.545 4.740 0.011 0.000 0.180 291 N C 1.769 177.228 175.510 -0.085 0.000 1.019 291 N CA 0.976 53.998 53.050 -0.047 0.000 0.881 291 N CB -0.315 38.196 38.487 0.039 0.000 0.972 291 N HN 0.583 nan 8.380 nan 0.000 0.435 292 H N 0.791 119.647 119.070 -0.357 0.000 2.363 292 H HA 0.075 4.637 4.556 0.011 0.000 0.301 292 H C 2.221 177.386 175.328 -0.273 0.000 1.074 292 H CA 0.573 56.178 56.048 -0.738 0.000 1.354 292 H CB 0.193 29.658 29.762 -0.495 0.000 1.397 292 H HN 0.052 nan 8.280 nan 0.000 0.516 293 L N 0.716 121.902 121.223 -0.062 0.000 2.079 293 L HA -0.216 4.130 4.340 0.011 0.000 0.210 293 L C 2.452 179.478 176.870 0.259 0.000 1.081 293 L CA 1.441 56.339 54.840 0.097 0.000 0.752 293 L CB -0.398 41.800 42.059 0.231 0.000 0.896 293 L HN 0.385 nan 8.230 nan 0.000 0.433 294 N N -0.475 118.324 118.700 0.166 0.000 2.188 294 N HA -0.281 4.465 4.740 0.011 0.000 0.184 294 N C 1.874 177.440 175.510 0.094 0.000 1.018 294 N CA 1.313 54.449 53.050 0.142 0.000 0.858 294 N CB -0.278 38.289 38.487 0.134 0.000 0.989 294 N HN 0.355 nan 8.380 nan 0.000 0.426 295 Y N 0.540 120.838 120.300 -0.003 0.000 2.097 295 Y HA -0.199 4.358 4.550 0.011 0.000 0.282 295 Y C 2.062 177.981 175.900 0.031 0.000 1.152 295 Y CA 1.882 59.996 58.100 0.024 0.000 1.136 295 Y CB -0.553 37.888 38.460 -0.031 0.000 0.975 295 Y HN -0.042 nan 8.280 nan 0.000 0.498 296 V N 0.408 120.368 119.914 0.077 0.000 2.407 296 V HA -0.287 3.839 4.120 0.011 0.000 0.248 296 V C 2.377 178.448 176.094 -0.038 0.000 1.055 296 V CA 1.737 64.047 62.300 0.015 0.000 1.049 296 V CB -0.987 30.881 31.823 0.076 0.000 0.662 296 V HN 0.531 nan 8.190 nan 0.000 0.455 297 L N 0.161 121.386 121.223 0.003 0.000 1.994 297 L HA -0.131 4.216 4.340 0.011 0.000 0.208 297 L C 2.451 179.237 176.870 -0.139 0.000 1.071 297 L CA 2.008 56.792 54.840 -0.093 0.000 0.745 297 L CB -0.715 41.172 42.059 -0.286 0.000 0.892 297 L HN 0.117 nan 8.230 nan 0.000 0.431 298 K N -0.122 120.186 120.400 -0.153 0.000 2.097 298 K HA -0.199 4.128 4.320 0.011 0.000 0.205 298 K C 2.209 178.695 176.600 -0.191 0.000 1.050 298 K CA 1.604 57.798 56.287 -0.155 0.000 0.938 298 K CB -0.191 32.231 32.500 -0.130 0.000 0.718 298 K HN 0.372 nan 8.250 nan 0.000 0.442 299 K N 0.702 120.927 120.400 -0.292 0.000 2.098 299 K HA 0.001 4.328 4.320 0.011 0.000 0.203 299 K C 1.683 178.195 176.600 -0.146 0.000 1.051 299 K CA 0.957 57.075 56.287 -0.283 0.000 0.957 299 K CB 0.314 32.502 32.500 -0.520 0.000 0.738 299 K HN -0.062 nan 8.250 nan 0.000 0.447 300 R N -0.927 119.506 120.500 -0.112 0.000 2.487 300 R HA 0.239 4.586 4.340 0.011 0.000 0.272 300 R C -0.143 176.138 176.300 -0.031 0.000 0.928 300 R CA 0.261 56.332 56.100 -0.049 0.000 1.077 300 R CB 1.632 31.923 30.300 -0.016 0.000 1.265 300 R HN 0.349 nan 8.270 nan 0.000 0.537 301 G N 0.819 109.590 108.800 -0.047 0.000 2.757 301 G HA2 -0.269 3.697 3.960 0.011 0.000 0.638 301 G HA3 -0.269 3.697 3.960 0.011 0.000 0.638 301 G C 0.400 175.301 174.900 0.002 0.000 1.344 301 G CA -0.532 44.542 45.100 -0.043 0.000 0.855 301 G HN 0.067 nan 8.290 nan 0.000 0.537 302 L N 0.049 121.265 121.223 -0.012 0.000 2.081 302 L HA -0.092 4.254 4.340 0.011 0.000 0.212 302 L C 2.861 179.823 176.870 0.152 0.000 1.080 302 L CA 2.374 57.255 54.840 0.069 0.000 0.754 302 L CB -0.350 41.718 42.059 0.015 0.000 0.893 302 L HN 0.770 nan 8.230 nan 0.000 0.433 303 E N -0.500 119.746 120.200 0.077 0.000 2.107 303 E HA -0.162 4.195 4.350 0.011 0.000 0.191 303 E C 2.149 178.786 176.600 0.062 0.000 0.982 303 E CA 0.721 57.158 56.400 0.061 0.000 0.809 303 E CB 0.073 29.792 29.700 0.032 0.000 0.756 303 E HN 0.320 nan 8.360 nan 0.000 0.459 304 L N 0.055 121.318 121.223 0.066 0.000 2.209 304 L HA -0.060 4.287 4.340 0.011 0.000 0.207 304 L C 2.193 179.105 176.870 0.070 0.000 1.094 304 L CA 1.000 55.869 54.840 0.049 0.000 0.790 304 L CB -0.950 41.131 42.059 0.038 0.000 0.932 304 L HN 0.149 nan 8.230 nan 0.000 0.447 305 F N 1.733 121.655 119.950 -0.047 0.000 2.065 305 F HA -0.275 4.259 4.527 0.011 0.000 0.298 305 F C 2.661 178.449 175.800 -0.019 0.000 1.112 305 F CA 1.740 59.708 58.000 -0.053 0.000 1.212 305 F CB -0.200 38.758 39.000 -0.070 0.000 0.975 305 F HN -0.033 nan 8.300 nan 0.000 0.476 306 R N 0.301 120.729 120.500 -0.120 0.000 2.096 306 R HA -0.177 4.169 4.340 0.011 0.000 0.235 306 R C 2.356 178.615 176.300 -0.068 0.000 1.127 306 R CA 1.718 57.735 56.100 -0.138 0.000 0.968 306 R CB -0.527 29.775 30.300 0.004 0.000 0.861 306 R HN 0.330 nan 8.270 nan 0.000 0.440 307 K N 0.874 121.245 120.400 -0.049 0.000 2.026 307 K HA -0.184 4.143 4.320 0.011 0.000 0.208 307 K C 2.028 178.571 176.600 -0.094 0.000 1.048 307 K CA 1.264 57.520 56.287 -0.053 0.000 0.929 307 K CB -0.173 32.308 32.500 -0.032 0.000 0.713 307 K HN 0.025 nan 8.250 nan 0.000 0.439 308 L N 1.016 122.167 121.223 -0.120 0.000 1.990 308 L HA -0.174 4.173 4.340 0.011 0.000 0.213 308 L C 2.093 178.853 176.870 -0.185 0.000 1.072 308 L CA 1.774 56.510 54.840 -0.172 0.000 0.755 308 L CB -0.987 40.930 42.059 -0.236 0.000 0.889 308 L HN 0.299 nan 8.230 nan 0.000 0.432 309 F N -0.025 119.682 119.950 -0.405 0.000 2.087 309 F HA -0.302 4.231 4.527 0.011 0.000 0.299 309 F C 2.281 177.915 175.800 -0.277 0.000 1.100 309 F CA 1.903 59.655 58.000 -0.413 0.000 1.226 309 F CB -0.395 38.263 39.000 -0.571 0.000 0.983 309 F HN 0.100 nan 8.300 nan 0.000 0.479 310 I N 0.659 121.035 120.570 -0.323 0.000 2.163 310 I HA -0.284 3.892 4.170 0.011 0.000 0.243 310 I C 2.289 178.237 176.117 -0.281 0.000 1.085 310 I CA 1.644 62.742 61.300 -0.336 0.000 1.347 310 I CB -1.584 36.328 38.000 -0.147 0.000 1.044 310 I HN 0.311 nan 8.210 nan 0.000 0.408 311 E N 0.296 120.375 120.200 -0.202 0.000 2.338 311 E HA -0.134 4.223 4.350 0.011 0.000 0.197 311 E C 2.333 178.834 176.600 -0.165 0.000 1.007 311 E CA 0.560 56.871 56.400 -0.148 0.000 0.849 311 E CB 0.028 29.664 29.700 -0.107 0.000 0.774 311 E HN 0.465 nan 8.360 nan 0.000 0.506 312 L N -0.610 120.470 121.223 -0.238 0.000 2.127 312 L HA 0.091 4.437 4.340 0.011 0.000 0.203 312 L C 1.306 178.036 176.870 -0.234 0.000 1.080 312 L CA 0.442 55.148 54.840 -0.222 0.000 0.768 312 L CB -0.282 41.642 42.059 -0.225 0.000 0.924 312 L HN 0.199 nan 8.230 nan 0.000 0.444 313 G N 1.677 110.267 108.800 -0.351 0.000 2.370 313 G HA2 -0.310 3.656 3.960 0.011 0.000 0.293 313 G HA3 -0.310 3.656 3.960 0.011 0.000 0.293 313 G C -0.008 174.794 174.900 -0.164 0.000 0.992 313 G CA 0.286 45.198 45.100 -0.313 0.000 1.247 313 G HN 0.512 nan 8.290 nan 0.000 0.505 314 N N -0.568 118.069 118.700 -0.105 0.000 2.790 314 N HA -0.202 4.545 4.740 0.011 0.000 0.272 314 N C 1.392 176.868 175.510 -0.056 0.000 0.957 314 N CA 1.448 54.462 53.050 -0.059 0.000 0.859 314 N CB -0.393 38.069 38.487 -0.042 0.000 0.922 314 N HN 1.016 nan 8.380 nan 0.000 0.576 315 E N 0.581 120.743 120.200 -0.063 0.000 2.273 315 E HA -0.100 4.256 4.350 0.011 0.000 0.198 315 E C 0.767 177.353 176.600 -0.023 0.000 1.002 315 E CA 0.779 57.155 56.400 -0.041 0.000 0.828 315 E CB -0.130 29.544 29.700 -0.044 0.000 0.747 315 E HN 0.537 nan 8.360 nan 0.000 0.491 316 G N -0.221 108.565 108.800 -0.024 0.000 3.285 316 G HA2 -0.084 3.882 3.960 0.011 0.000 0.685 316 G HA3 -0.084 3.882 3.960 0.011 0.000 0.685 316 G C -0.300 174.632 174.900 0.053 0.000 0.938 316 G CA -0.145 44.973 45.100 0.030 0.000 0.778 316 G HN 0.876 nan 8.290 nan 0.000 0.515 317 V N 0.968 120.955 119.914 0.122 0.000 3.130 317 V HA 1.056 5.182 4.120 0.011 0.000 0.310 317 V C 0.846 177.136 176.094 0.326 0.000 1.158 317 V CA -0.115 62.251 62.300 0.110 0.000 1.029 317 V CB 1.751 33.535 31.823 -0.065 0.000 1.057 317 V HN 2.168 nan 8.190 nan 0.000 0.436 318 G N 0.243 109.161 108.800 0.198 0.000 2.528 318 G HA2 0.598 4.565 3.960 0.011 0.000 0.289 318 G HA3 0.598 4.565 3.960 0.011 0.000 0.289 318 G C -1.631 173.364 174.900 0.159 0.000 1.192 318 G CA -1.202 43.954 45.100 0.094 0.000 0.921 318 G HN 0.646 nan 8.290 nan 0.000 0.512 319 P HA -0.197 nan 4.420 nan 0.000 0.216 319 P C 1.153 178.579 177.300 0.210 0.000 1.154 319 P CA 1.472 64.627 63.100 0.092 0.000 0.865 319 P CB -0.026 31.597 31.700 -0.129 0.000 0.789 320 H N -1.184 117.982 119.070 0.159 0.000 2.426 320 H HA -0.098 4.464 4.556 0.011 0.000 0.298 320 H C 1.858 177.308 175.328 0.203 0.000 1.107 320 H CA 1.280 57.481 56.048 0.255 0.000 1.298 320 H CB -0.823 29.096 29.762 0.261 0.000 1.377 320 H HN -0.062 nan 8.280 nan 0.000 0.519 321 V N -0.037 120.002 119.914 0.208 0.000 2.358 321 V HA -0.223 3.904 4.120 0.011 0.000 0.246 321 V C 1.821 177.878 176.094 -0.061 0.000 1.047 321 V CA 1.622 63.938 62.300 0.026 0.000 1.035 321 V CB -0.661 31.117 31.823 -0.075 0.000 0.658 321 V HN 0.301 nan 8.190 nan 0.000 0.452 322 F N 0.278 120.270 119.950 0.071 0.000 2.069 322 F HA -0.179 4.354 4.527 0.011 0.000 0.298 322 F C 2.233 177.772 175.800 -0.435 0.000 1.113 322 F CA 1.960 59.903 58.000 -0.096 0.000 1.214 322 F CB -0.789 38.183 39.000 -0.046 0.000 0.978 322 F HN 0.051 nan 8.300 nan 0.000 0.474 323 I N -1.257 119.205 120.570 -0.180 0.000 2.163 323 I HA -0.343 3.833 4.170 0.011 0.000 0.243 323 I C 2.377 178.100 176.117 -0.657 0.000 1.085 323 I CA 1.561 62.537 61.300 -0.541 0.000 1.347 323 I CB -0.697 37.242 38.000 -0.102 0.000 1.044 323 I HN 0.137 nan 8.210 nan 0.000 0.408 324 Y N 1.206 121.294 120.300 -0.353 0.000 2.097 324 Y HA -0.340 4.216 4.550 0.011 0.000 0.282 324 Y C 2.676 178.373 175.900 -0.339 0.000 1.152 324 Y CA 1.601 59.393 58.100 -0.513 0.000 1.136 324 Y CB -0.682 37.297 38.460 -0.802 0.000 0.975 324 Y HN 0.177 nan 8.280 nan 0.000 0.498 325 C N 0.418 119.398 119.300 -0.533 0.000 2.440 325 C HA -0.040 4.426 4.460 0.011 0.000 0.278 325 C C 3.073 177.740 174.990 -0.539 0.000 1.295 325 C CA 0.959 59.633 59.018 -0.573 0.000 1.738 325 C CB -1.780 25.412 27.740 -0.914 0.000 1.987 325 C HN 0.761 nan 8.230 nan 0.000 0.492 326 A N 0.572 122.978 122.820 -0.690 0.000 1.883 326 A HA -0.165 4.162 4.320 0.011 0.000 0.217 326 A C 1.844 179.212 177.584 -0.360 0.000 1.186 326 A CA 1.737 53.350 52.037 -0.707 0.000 0.624 326 A CB -0.804 17.294 19.000 -1.502 0.000 0.822 326 A HN 0.460 nan 8.150 nan 0.000 0.444 327 F N 0.100 119.812 119.950 -0.397 0.000 2.095 327 F HA -0.171 4.363 4.527 0.011 0.000 0.298 327 F C 2.275 178.097 175.800 0.036 0.000 1.104 327 F CA 0.400 58.374 58.000 -0.043 0.000 1.232 327 F CB -0.894 38.157 39.000 0.084 0.000 0.987 327 F HN 0.115 nan 8.300 nan 0.000 0.475 328 I N -0.006 120.533 120.570 -0.052 0.000 2.315 328 I HA -0.188 3.988 4.170 0.011 0.000 0.248 328 I C 2.273 178.327 176.117 -0.106 0.000 1.117 328 I CA 1.238 62.420 61.300 -0.197 0.000 1.404 328 I CB -1.082 36.588 38.000 -0.550 0.000 1.071 328 I HN 0.161 nan 8.210 nan 0.000 0.419 329 E N -0.258 119.897 120.200 -0.075 0.000 2.072 329 E HA -0.228 4.129 4.350 0.011 0.000 0.190 329 E C 2.163 178.772 176.600 0.015 0.000 0.982 329 E CA 0.955 57.337 56.400 -0.031 0.000 0.803 329 E CB -0.543 29.137 29.700 -0.032 0.000 0.755 329 E HN 0.463 nan 8.360 nan 0.000 0.453 330 Y N 0.805 121.080 120.300 -0.043 0.000 2.097 330 Y HA -0.304 4.252 4.550 0.011 0.000 0.282 330 Y C 2.048 177.830 175.900 -0.197 0.000 1.152 330 Y CA 1.762 59.813 58.100 -0.080 0.000 1.136 330 Y CB -0.604 37.841 38.460 -0.025 0.000 0.975 330 Y HN 0.022 nan 8.280 nan 0.000 0.498 331 Y N -0.859 119.410 120.300 -0.052 0.000 2.373 331 Y HA 0.018 4.574 4.550 0.010 0.000 0.293 331 Y C 2.484 178.277 175.900 -0.179 0.000 1.129 331 Y CA 0.921 58.930 58.100 -0.151 0.000 1.226 331 Y CB -0.762 37.692 38.460 -0.009 0.000 1.000 331 Y HN 0.224 nan 8.280 nan 0.000 0.549 332 A N -0.802 121.989 122.820 -0.048 0.000 1.935 332 A HA -0.073 4.254 4.320 0.011 0.000 0.214 332 A C 2.126 179.646 177.584 -0.108 0.000 1.178 332 A CA 1.896 53.881 52.037 -0.087 0.000 0.640 332 A CB -0.743 18.180 19.000 -0.129 0.000 0.825 332 A HN 0.401 nan 8.150 nan 0.000 0.447 333 T N -6.322 108.155 114.554 -0.129 0.000 2.975 333 T HA 0.425 4.781 4.350 0.011 0.000 0.257 333 T C 1.416 176.027 174.700 -0.148 0.000 1.003 333 T CA 1.130 63.165 62.100 -0.108 0.000 0.932 333 T CB 0.432 69.266 68.868 -0.057 0.000 1.087 333 T HN 1.681 nan 8.240 nan 0.000 0.512 334 G N 1.325 109.948 108.800 -0.296 0.000 2.205 334 G HA2 -0.288 3.679 3.960 0.011 0.000 0.261 334 G HA3 -0.288 3.679 3.960 0.011 0.000 0.261 334 G C 0.269 175.104 174.900 -0.108 0.000 0.980 334 G CA 0.427 45.319 45.100 -0.345 0.000 0.632 334 G HN 0.988 nan 8.290 nan 0.000 0.533 335 S N -0.239 115.461 115.700 -0.000 0.000 2.549 335 S HA 0.460 4.936 4.470 0.011 0.000 0.283 335 S C 1.698 176.485 174.600 0.312 0.000 1.320 335 S CA 0.477 58.752 58.200 0.126 0.000 1.058 335 S CB 0.654 63.914 63.200 0.101 0.000 0.882 335 S HN 0.455 nan 8.310 nan 0.000 0.498 336 R N 3.096 123.757 120.500 0.268 0.000 2.175 336 R HA 0.144 4.491 4.340 0.011 0.000 0.202 336 R C 2.415 178.887 176.300 0.286 0.000 1.018 336 R CA 0.878 57.158 56.100 0.300 0.000 1.029 336 R CB -0.430 29.980 30.300 0.184 0.000 0.959 336 R HN 0.710 nan 8.270 nan 0.000 0.480 337 A N 0.753 123.691 122.820 0.196 0.000 1.933 337 A HA -0.142 4.185 4.320 0.011 0.000 0.218 337 A C 2.027 179.756 177.584 0.241 0.000 1.175 337 A CA 1.836 53.987 52.037 0.190 0.000 0.628 337 A CB -0.634 18.432 19.000 0.111 0.000 0.814 337 A HN 0.184 nan 8.150 nan 0.000 0.444 338 T N 0.139 114.808 114.554 0.193 0.000 2.770 338 T HA -0.036 4.321 4.350 0.011 0.000 0.263 338 T C -0.291 174.473 174.700 0.106 0.000 1.039 338 T CA 1.416 63.596 62.100 0.133 0.000 1.142 338 T CB -0.950 67.970 68.868 0.086 0.000 0.868 338 T HN 0.425 nan 8.240 nan 0.000 0.435 339 P HA -0.133 nan 4.420 nan 0.000 0.215 339 P C 1.153 178.551 177.300 0.162 0.000 1.153 339 P CA 1.226 64.362 63.100 0.059 0.000 0.853 339 P CB -0.206 31.614 31.700 0.200 0.000 0.788 340 Y N 1.727 122.196 120.300 0.283 0.000 2.081 340 Y HA -0.254 4.302 4.550 0.010 0.000 0.280 340 Y C 2.231 178.222 175.900 0.152 0.000 1.163 340 Y CA 2.012 60.309 58.100 0.328 0.000 1.135 340 Y CB -1.028 37.628 38.460 0.327 0.000 0.970 340 Y HN -0.118 nan 8.280 nan 0.000 0.498 341 N N 0.386 119.252 118.700 0.275 0.000 2.149 341 N HA -0.200 4.546 4.740 0.011 0.000 0.188 341 N C 1.958 177.484 175.510 0.027 0.000 1.019 341 N CA 1.974 55.119 53.050 0.158 0.000 0.857 341 N CB -0.448 38.148 38.487 0.181 0.000 0.997 341 N HN 0.469 nan 8.380 nan 0.000 0.426 342 I N -0.035 120.517 120.570 -0.030 0.000 2.202 342 I HA -0.223 3.953 4.170 0.011 0.000 0.242 342 I C 1.795 177.826 176.117 -0.144 0.000 1.091 342 I CA 0.842 62.121 61.300 -0.036 0.000 1.368 342 I CB -0.325 37.548 38.000 -0.212 0.000 1.058 342 I HN -0.089 nan 8.210 nan 0.000 0.410 343 F N 1.341 121.025 119.950 -0.443 0.000 2.091 343 F HA -0.263 4.271 4.527 0.012 0.000 0.299 343 F C 2.861 178.252 175.800 -0.681 0.000 1.103 343 F CA 1.713 59.236 58.000 -0.796 0.000 1.228 343 F CB -0.882 37.006 39.000 -1.852 0.000 0.984 343 F HN -0.024 nan 8.300 nan 0.000 0.477 344 S N -1.013 114.449 115.700 -0.397 0.000 2.356 344 S HA -0.229 4.248 4.470 0.011 0.000 0.223 344 S C 2.311 176.829 174.600 -0.138 0.000 1.032 344 S CA 1.385 59.483 58.200 -0.171 0.000 1.005 344 S CB -0.706 62.441 63.200 -0.087 0.000 0.867 344 S HN 0.416 nan 8.310 nan 0.000 0.449 345 S N 1.145 116.766 115.700 -0.133 0.000 2.368 345 S HA -0.077 4.399 4.470 0.011 0.000 0.225 345 S C 2.086 176.363 174.600 -0.538 0.000 1.030 345 S CA 1.590 59.689 58.200 -0.168 0.000 0.999 345 S CB -0.863 62.359 63.200 0.036 0.000 0.844 345 S HN 0.584 nan 8.310 nan 0.000 0.459 346 G N 1.209 109.508 108.800 -0.834 0.000 2.422 346 G HA2 -0.129 3.837 3.960 0.011 0.000 0.218 346 G HA3 -0.129 3.837 3.960 0.011 0.000 0.218 346 G C 1.351 175.912 174.900 -0.565 0.000 1.146 346 G CA 0.970 45.207 45.100 -1.438 0.000 0.769 346 G HN 0.495 nan 8.290 nan 0.000 0.547 347 L N 0.338 121.388 121.223 -0.288 0.000 2.217 347 L HA 0.260 4.607 4.340 0.011 0.000 0.211 347 L C 2.660 179.453 176.870 -0.128 0.000 1.107 347 L CA 0.934 55.706 54.840 -0.113 0.000 0.783 347 L CB -0.380 41.677 42.059 -0.003 0.000 0.919 347 L HN 0.186 nan 8.230 nan 0.000 0.442 348 L N -1.100 120.015 121.223 -0.179 0.000 2.109 348 L HA -0.139 4.208 4.340 0.011 0.000 0.207 348 L C 2.355 179.096 176.870 -0.216 0.000 1.086 348 L CA 0.748 55.495 54.840 -0.154 0.000 0.760 348 L CB -0.552 41.434 42.059 -0.121 0.000 0.910 348 L HN 0.157 nan 8.230 nan 0.000 0.437 349 K N -0.938 119.246 120.400 -0.359 0.000 2.217 349 K HA -0.002 4.324 4.320 0.011 0.000 0.202 349 K C 0.377 176.597 176.600 -0.633 0.000 1.051 349 K CA 0.973 56.961 56.287 -0.498 0.000 0.952 349 K CB -0.037 32.107 32.500 -0.594 0.000 0.736 349 K HN 0.357 nan 8.250 nan 0.000 0.453 350 H N 0.251 119.235 119.070 -0.142 0.000 2.439 350 H HA 0.177 4.740 4.556 0.011 0.000 0.230 350 H C -1.919 173.372 175.328 -0.063 0.000 1.420 350 H CA -1.850 54.151 56.048 -0.079 0.000 1.305 350 H CB 1.052 30.776 29.762 -0.062 0.000 1.667 350 H HN -0.043 nan 8.280 nan 0.000 0.515 351 P HA -0.078 nan 4.420 nan 0.000 0.222 351 P C 0.539 177.845 177.300 0.010 0.000 1.147 351 P CA 0.972 64.069 63.100 -0.005 0.000 0.790 351 P CB 0.584 32.270 31.700 -0.023 0.000 0.780 352 D N -1.044 119.375 120.400 0.030 0.000 2.388 352 D HA 0.052 4.698 4.640 0.011 0.000 0.221 352 D C 0.132 176.447 176.300 0.025 0.000 1.133 352 D CA 0.253 54.265 54.000 0.021 0.000 0.831 352 D CB -0.120 40.694 40.800 0.024 0.000 0.962 352 D HN 0.000 nan 8.370 nan 0.000 0.502 353 S N 0.103 115.825 115.700 0.037 0.000 2.400 353 S HA 0.104 4.581 4.470 0.011 0.000 0.295 353 S C 1.427 176.034 174.600 0.013 0.000 1.113 353 S CA -0.351 57.863 58.200 0.024 0.000 1.064 353 S CB 0.499 63.717 63.200 0.031 0.000 0.990 353 S HN 0.025 nan 8.310 nan 0.000 0.502 354 T N 5.787 120.344 114.554 0.006 0.000 2.821 354 T HA -0.114 4.243 4.350 0.011 0.000 0.267 354 T C 1.767 176.474 174.700 0.012 0.000 1.046 354 T CA 1.269 63.372 62.100 0.004 0.000 1.139 354 T CB -0.274 68.598 68.868 0.008 0.000 0.871 354 T HN 0.589 nan 8.240 nan 0.000 0.454 355 L N 1.019 122.242 121.223 -0.001 0.000 1.989 355 L HA -0.017 4.329 4.340 0.011 0.000 0.211 355 L C 2.166 179.045 176.870 0.016 0.000 1.071 355 L CA 1.567 56.399 54.840 -0.014 0.000 0.749 355 L CB -0.846 41.158 42.059 -0.091 0.000 0.890 355 L HN 0.108 nan 8.230 nan 0.000 0.431 356 L N -0.114 121.123 121.223 0.023 0.000 2.042 356 L HA -0.237 4.109 4.340 0.011 0.000 0.210 356 L C 2.521 179.461 176.870 0.116 0.000 1.076 356 L CA 1.922 56.819 54.840 0.095 0.000 0.749 356 L CB -0.858 41.252 42.059 0.084 0.000 0.893 356 L HN 0.345 nan 8.230 nan 0.000 0.432 357 K N -0.916 119.529 120.400 0.075 0.000 2.057 357 K HA -0.215 4.112 4.320 0.011 0.000 0.207 357 K C 2.041 178.684 176.600 0.071 0.000 1.049 357 K CA 1.625 57.946 56.287 0.057 0.000 0.931 357 K CB -0.200 32.286 32.500 -0.022 0.000 0.714 357 K HN 0.415 nan 8.250 nan 0.000 0.440 358 E N 1.008 121.251 120.200 0.073 0.000 2.072 358 E HA -0.167 4.189 4.350 0.011 0.000 0.190 358 E C 1.810 178.490 176.600 0.134 0.000 0.982 358 E CA 0.837 57.308 56.400 0.118 0.000 0.803 358 E CB 0.291 30.048 29.700 0.094 0.000 0.755 358 E HN 0.183 nan 8.360 nan 0.000 0.453 359 E N 0.178 120.446 120.200 0.113 0.000 2.106 359 E HA -0.152 4.205 4.350 0.011 0.000 0.192 359 E C 1.858 178.449 176.600 -0.016 0.000 0.984 359 E CA 0.536 57.023 56.400 0.146 0.000 0.806 359 E CB -0.313 29.513 29.700 0.210 0.000 0.750 359 E HN 0.309 nan 8.360 nan 0.000 0.458 360 F N 1.245 120.898 119.950 -0.495 0.000 2.113 360 F HA -0.154 4.380 4.527 0.012 0.000 0.297 360 F C 2.138 177.735 175.800 -0.340 0.000 1.103 360 F CA 0.655 58.042 58.000 -1.022 0.000 1.248 360 F CB -0.943 37.617 39.000 -0.734 0.000 0.999 360 F HN -0.052 nan 8.300 nan 0.000 0.475 361 F N 1.080 120.902 119.950 -0.214 0.000 2.069 361 F HA -0.213 4.319 4.527 0.009 0.000 0.298 361 F C 2.120 177.855 175.800 -0.108 0.000 1.113 361 F CA 1.949 59.814 58.000 -0.225 0.000 1.214 361 F CB -0.897 38.011 39.000 -0.152 0.000 0.978 361 F HN -0.027 nan 8.300 nan 0.000 0.474 362 L N -0.974 120.106 121.223 -0.238 0.000 2.079 362 L HA -0.221 4.125 4.340 0.011 0.000 0.210 362 L C 2.466 179.237 176.870 -0.164 0.000 1.081 362 L CA 1.434 56.107 54.840 -0.278 0.000 0.752 362 L CB -1.014 41.024 42.059 -0.035 0.000 0.896 362 L HN 0.251 nan 8.230 nan 0.000 0.433 363 F N 0.993 120.873 119.950 -0.116 0.000 2.069 363 F HA -0.247 4.288 4.527 0.012 0.000 0.298 363 F C 2.176 177.893 175.800 -0.138 0.000 1.113 363 F CA 1.646 59.637 58.000 -0.014 0.000 1.214 363 F CB -0.325 38.784 39.000 0.181 0.000 0.978 363 F HN -0.132 nan 8.300 nan 0.000 0.474 364 L N -0.361 120.667 121.223 -0.324 0.000 2.083 364 L HA -0.234 4.113 4.340 0.011 0.000 0.209 364 L C 2.634 179.211 176.870 -0.488 0.000 1.083 364 L CA 0.949 55.541 54.840 -0.413 0.000 0.752 364 L CB -0.762 41.187 42.059 -0.183 0.000 0.899 364 L HN 0.259 nan 8.230 nan 0.000 0.433 365 L N 0.178 121.051 121.223 -0.583 0.000 2.056 365 L HA -0.201 4.146 4.340 0.011 0.000 0.207 365 L C 2.949 179.588 176.870 -0.386 0.000 1.078 365 L CA 1.461 55.937 54.840 -0.605 0.000 0.749 365 L CB -0.390 41.195 42.059 -0.789 0.000 0.901 365 L HN 0.403 nan 8.230 nan 0.000 0.433 366 R N 1.293 121.588 120.500 -0.341 0.000 2.115 366 R HA -0.144 4.202 4.340 0.011 0.000 0.230 366 R C 2.010 178.175 176.300 -0.225 0.000 1.111 366 R CA 1.767 57.739 56.100 -0.214 0.000 0.976 366 R CB -0.538 29.683 30.300 -0.131 0.000 0.870 366 R HN 0.554 nan 8.270 nan 0.000 0.445 367 I N -3.181 117.147 120.570 -0.402 0.000 3.728 367 I HA 0.458 4.634 4.170 0.011 0.000 0.307 367 I C 0.712 176.692 176.117 -0.228 0.000 1.276 367 I CA 0.434 61.511 61.300 -0.373 0.000 1.285 367 I CB 0.675 38.192 38.000 -0.806 0.000 1.038 367 I HN 0.309 nan 8.210 nan 0.000 0.445 368 G N 1.990 110.658 108.800 -0.220 0.000 2.141 368 G HA2 -0.251 3.716 3.960 0.011 0.000 0.195 368 G HA3 -0.251 3.716 3.960 0.011 0.000 0.195 368 G C -0.271 174.555 174.900 -0.122 0.000 1.012 368 G CA 0.187 45.218 45.100 -0.115 0.000 0.696 368 G HN 0.490 nan 8.290 nan 0.000 0.508 369 D N 0.552 120.834 120.400 -0.197 0.000 2.741 369 D HA 0.295 4.941 4.640 0.011 0.000 0.233 369 D C 1.411 177.629 176.300 -0.137 0.000 1.160 369 D CA -0.162 53.752 54.000 -0.142 0.000 1.003 369 D CB 0.114 40.824 40.800 -0.149 0.000 1.064 369 D HN 0.550 nan 8.370 nan 0.000 0.503 370 E N 1.160 121.298 120.200 -0.103 0.000 2.077 370 E HA -0.260 4.096 4.350 0.011 0.000 0.193 370 E C 1.440 177.998 176.600 -0.070 0.000 0.989 370 E CA 1.315 57.651 56.400 -0.108 0.000 0.800 370 E CB 0.356 30.066 29.700 0.016 0.000 0.746 370 E HN 0.561 nan 8.360 nan 0.000 0.452 371 E N 0.184 120.362 120.200 -0.037 0.000 2.107 371 E HA -0.143 4.214 4.350 0.011 0.000 0.191 371 E C 1.832 178.422 176.600 -0.017 0.000 0.982 371 E CA 1.218 57.607 56.400 -0.018 0.000 0.809 371 E CB -0.248 29.445 29.700 -0.013 0.000 0.756 371 E HN 0.135 nan 8.360 nan 0.000 0.459 372 N N 1.213 119.895 118.700 -0.030 0.000 2.120 372 N HA -0.131 4.616 4.740 0.011 0.000 0.188 372 N C 1.833 177.359 175.510 0.027 0.000 1.024 372 N CA 1.728 54.783 53.050 0.008 0.000 0.852 372 N CB -0.530 37.959 38.487 0.005 0.000 1.003 372 N HN 0.393 nan 8.380 nan 0.000 0.424 373 A N 1.782 124.584 122.820 -0.029 0.000 1.877 373 A HA -0.137 4.189 4.320 0.011 0.000 0.216 373 A C 2.275 179.951 177.584 0.155 0.000 1.186 373 A CA 1.307 53.346 52.037 0.004 0.000 0.620 373 A CB -0.454 18.419 19.000 -0.212 0.000 0.822 373 A HN 0.275 nan 8.150 nan 0.000 0.443 374 R N -0.415 120.118 120.500 0.055 0.000 2.073 374 R HA -0.072 4.274 4.340 0.011 0.000 0.234 374 R C 2.477 178.823 176.300 0.078 0.000 1.134 374 R CA 1.323 57.460 56.100 0.062 0.000 0.952 374 R CB -0.552 29.763 30.300 0.026 0.000 0.850 374 R HN 0.494 nan 8.270 nan 0.000 0.433 375 A N 1.268 124.116 122.820 0.046 0.000 1.933 375 A HA -0.143 4.183 4.320 0.011 0.000 0.218 375 A C 2.117 179.707 177.584 0.011 0.000 1.175 375 A CA 1.058 53.115 52.037 0.033 0.000 0.628 375 A CB -0.419 18.600 19.000 0.032 0.000 0.814 375 A HN 0.240 nan 8.150 nan 0.000 0.444 376 L N -1.626 119.597 121.223 -0.001 0.000 2.027 376 L HA -0.053 4.294 4.340 0.011 0.000 0.206 376 L C 2.189 178.965 176.870 -0.156 0.000 1.074 376 L CA 2.183 56.963 54.840 -0.099 0.000 0.745 376 L CB -0.762 41.149 42.059 -0.247 0.000 0.898 376 L HN 0.414 nan 8.230 nan 0.000 0.433 377 F N 1.199 120.949 119.950 -0.334 0.000 2.154 377 F HA -0.311 4.224 4.527 0.013 0.000 0.301 377 F C 2.414 177.956 175.800 -0.429 0.000 1.087 377 F CA 2.395 60.025 58.000 -0.617 0.000 1.274 377 F CB -0.240 38.329 39.000 -0.718 0.000 1.009 377 F HN 0.303 nan 8.300 nan 0.000 0.485 378 K N 0.657 120.977 120.400 -0.133 0.000 2.365 378 K HA -0.067 4.259 4.320 0.011 0.000 0.197 378 K C 1.836 178.324 176.600 -0.187 0.000 1.042 378 K CA 1.077 57.281 56.287 -0.138 0.000 0.987 378 K CB -0.349 32.162 32.500 0.018 0.000 0.779 378 K HN 0.435 nan 8.250 nan 0.000 0.484 379 R N 0.520 120.913 120.500 -0.177 0.000 2.290 379 R HA 0.252 4.598 4.340 0.011 0.000 0.197 379 R C 0.253 176.438 176.300 -0.192 0.000 0.913 379 R CA -0.269 55.743 56.100 -0.147 0.000 1.040 379 R CB -0.086 30.165 30.300 -0.082 0.000 0.992 379 R HN 0.055 nan 8.270 nan 0.000 0.500 380 L N 2.105 123.148 121.223 -0.298 0.000 2.399 380 L HA 0.305 4.651 4.340 0.011 0.000 0.265 380 L C -0.108 176.547 176.870 -0.358 0.000 1.089 380 L CA -1.040 53.619 54.840 -0.300 0.000 0.802 380 L CB 1.436 43.288 42.059 -0.345 0.000 1.180 380 L HN 0.058 nan 8.230 nan 0.000 0.454 381 E N 1.254 121.303 120.200 -0.252 0.000 2.392 381 E HA 0.283 4.640 4.350 0.011 0.000 0.259 381 E C -1.102 175.310 176.600 -0.314 0.000 1.108 381 E CA 0.042 56.303 56.400 -0.231 0.000 0.916 381 E CB 0.536 30.163 29.700 -0.122 0.000 0.989 381 E HN 0.272 nan 8.360 nan 0.000 0.432 382 K N 0.368 120.594 120.400 -0.291 0.000 2.482 382 K HA 0.330 4.657 4.320 0.011 0.000 0.251 382 K C -0.922 175.620 176.600 -0.096 0.000 0.936 382 K CA -0.766 55.294 56.287 -0.378 0.000 0.791 382 K CB 1.929 33.882 32.500 -0.913 0.000 1.213 382 K HN 0.630 nan 8.250 nan 0.000 0.428 383 T N -1.087 113.440 114.554 -0.046 0.000 2.860 383 T HA 0.059 4.415 4.350 0.011 0.000 0.299 383 T C 1.089 175.916 174.700 0.213 0.000 1.045 383 T CA -0.549 61.599 62.100 0.080 0.000 1.071 383 T CB 1.134 70.044 68.868 0.072 0.000 0.985 383 T HN 0.414 nan 8.240 nan 0.000 0.537 384 S N 0.385 116.235 115.700 0.250 0.000 2.402 384 S HA -0.168 4.309 4.470 0.011 0.000 0.233 384 S C 1.975 176.734 174.600 0.265 0.000 1.030 384 S CA 1.369 59.745 58.200 0.292 0.000 1.003 384 S CB -0.493 62.806 63.200 0.165 0.000 0.813 384 S HN 0.819 nan 8.310 nan 0.000 0.477 385 R N 0.823 121.437 120.500 0.191 0.000 2.090 385 R HA 0.082 4.428 4.340 0.011 0.000 0.228 385 R C 2.222 178.660 176.300 0.229 0.000 1.110 385 R CA 1.074 57.283 56.100 0.181 0.000 0.973 385 R CB -0.245 30.136 30.300 0.136 0.000 0.869 385 R HN 0.355 nan 8.270 nan 0.000 0.440 386 M N -0.827 118.898 119.600 0.209 0.000 2.086 386 M HA -0.164 4.323 4.480 0.011 0.000 0.261 386 M C 1.781 178.272 176.300 0.318 0.000 1.067 386 M CA 1.916 57.372 55.300 0.260 0.000 1.116 386 M CB -0.443 32.148 32.600 -0.015 0.000 1.348 386 M HN 0.211 nan 8.290 nan 0.000 0.407 387 W N 1.318 122.793 121.300 0.292 0.000 2.301 387 W HA -0.286 4.380 4.660 0.009 0.000 0.325 387 W C 2.200 178.824 176.519 0.176 0.000 1.250 387 W CA 1.104 58.612 57.345 0.272 0.000 1.261 387 W CB -0.529 29.018 29.460 0.144 0.000 1.157 387 W HN 0.226 nan 8.180 nan 0.000 0.473 388 D N -0.502 120.148 120.400 0.416 0.000 2.123 388 D HA -0.163 4.484 4.640 0.011 0.000 0.196 388 D C 2.175 178.612 176.300 0.227 0.000 0.992 388 D CA 1.876 56.034 54.000 0.263 0.000 0.833 388 D CB -0.868 40.048 40.800 0.193 0.000 0.954 388 D HN 0.022 nan 8.370 nan 0.000 0.455 389 S N 0.194 116.034 115.700 0.235 0.000 2.368 389 S HA -0.160 4.316 4.470 0.011 0.000 0.225 389 S C 1.845 176.562 174.600 0.195 0.000 1.030 389 S CA 0.984 59.301 58.200 0.195 0.000 0.999 389 S CB -0.151 63.156 63.200 0.179 0.000 0.844 389 S HN 0.174 nan 8.310 nan 0.000 0.459 390 M N 1.540 121.256 119.600 0.193 0.000 2.175 390 M HA 0.076 4.562 4.480 0.011 0.000 0.264 390 M C 1.686 178.054 176.300 0.112 0.000 1.063 390 M CA 1.357 56.653 55.300 -0.007 0.000 1.119 390 M CB -0.539 31.617 32.600 -0.740 0.000 1.377 390 M HN 0.242 nan 8.290 nan 0.000 0.415 391 I N -0.252 120.437 120.570 0.198 0.000 2.163 391 I HA -0.317 3.860 4.170 0.011 0.000 0.243 391 I C 2.454 178.793 176.117 0.371 0.000 1.085 391 I CA 1.943 63.407 61.300 0.273 0.000 1.347 391 I CB -0.600 37.529 38.000 0.216 0.000 1.044 391 I HN 0.472 nan 8.210 nan 0.000 0.408 392 E N 0.415 120.786 120.200 0.285 0.000 2.051 392 E HA -0.304 4.052 4.350 0.011 0.000 0.192 392 E C 2.337 179.093 176.600 0.260 0.000 0.991 392 E CA 1.423 57.974 56.400 0.251 0.000 0.799 392 E CB -0.286 29.517 29.700 0.172 0.000 0.748 392 E HN 0.500 nan 8.360 nan 0.000 0.449 393 Y N 1.312 121.679 120.300 0.111 0.000 2.128 393 Y HA -0.261 4.298 4.550 0.015 0.000 0.284 393 Y C 2.277 178.226 175.900 0.082 0.000 1.154 393 Y CA 2.309 60.446 58.100 0.061 0.000 1.149 393 Y CB -0.113 38.346 38.460 -0.001 0.000 0.976 393 Y HN 0.125 nan 8.280 nan 0.000 0.505 394 E N -0.227 120.140 120.200 0.277 0.000 2.077 394 E HA -0.231 4.125 4.350 0.011 0.000 0.193 394 E C 2.003 178.677 176.600 0.124 0.000 0.989 394 E CA 1.479 57.997 56.400 0.196 0.000 0.800 394 E CB -0.783 29.077 29.700 0.267 0.000 0.746 394 E HN 0.513 nan 8.360 nan 0.000 0.452 395 F N 0.234 120.227 119.950 0.073 0.000 2.091 395 F HA -0.222 4.293 4.527 -0.020 0.000 0.299 395 F C 2.315 178.011 175.800 -0.175 0.000 1.103 395 F CA 1.961 59.861 58.000 -0.166 0.000 1.228 395 F CB -0.216 38.628 39.000 -0.260 0.000 0.984 395 F HN 0.107 nan 8.300 nan 0.000 0.477 396 M N -0.362 119.239 119.600 0.002 0.000 2.064 396 M HA -0.102 4.385 4.480 0.011 0.000 0.260 396 M C 1.498 177.648 176.300 -0.250 0.000 1.073 396 M CA 2.278 57.514 55.300 -0.107 0.000 1.124 396 M CB -0.094 32.450 32.600 -0.093 0.000 1.326 396 M HN 0.090 nan 8.290 nan 0.000 0.410 397 V N -3.444 116.255 119.914 -0.358 0.000 3.252 397 V HA 0.499 4.625 4.120 0.011 0.000 0.320 397 V C 0.466 176.408 176.094 -0.254 0.000 1.459 397 V CA -0.003 62.093 62.300 -0.339 0.000 1.095 397 V CB -0.537 31.033 31.823 -0.422 0.000 0.997 397 V HN 0.375 nan 8.190 nan 0.000 0.469 398 G N 1.269 109.953 108.800 -0.193 0.000 3.019 398 G HA2 0.621 4.587 3.960 0.011 0.000 0.152 398 G HA3 0.621 4.587 3.960 0.011 0.000 0.152 398 G C -0.179 174.673 174.900 -0.080 0.000 1.320 398 G CA 0.145 45.200 45.100 -0.076 0.000 1.013 398 G HN 0.822 nan 8.290 nan 0.000 0.593 399 S N -1.281 114.406 115.700 -0.022 0.000 2.607 399 S HA 0.465 4.941 4.470 0.011 0.000 0.303 399 S C 1.123 175.731 174.600 0.012 0.000 1.086 399 S CA -0.637 57.545 58.200 -0.029 0.000 0.995 399 S CB 1.913 65.114 63.200 0.001 0.000 1.084 399 S HN 0.247 nan 8.310 nan 0.000 0.507 400 M N 1.377 120.965 119.600 -0.021 0.000 2.175 400 M HA -0.054 4.433 4.480 0.011 0.000 0.264 400 M C 2.113 178.517 176.300 0.174 0.000 1.063 400 M CA 1.743 57.078 55.300 0.059 0.000 1.119 400 M CB -1.570 31.017 32.600 -0.023 0.000 1.377 400 M HN 1.002 nan 8.290 nan 0.000 0.415 401 E N 0.263 120.525 120.200 0.103 0.000 2.106 401 E HA -0.150 4.207 4.350 0.011 0.000 0.192 401 E C 2.001 178.670 176.600 0.116 0.000 0.984 401 E CA 1.057 57.518 56.400 0.101 0.000 0.806 401 E CB -0.632 29.105 29.700 0.061 0.000 0.750 401 E HN 0.433 nan 8.360 nan 0.000 0.458 402 L N 0.045 121.341 121.223 0.123 0.000 2.109 402 L HA -0.049 4.297 4.340 0.011 0.000 0.207 402 L C 2.548 179.524 176.870 0.177 0.000 1.086 402 L CA 1.039 55.956 54.840 0.130 0.000 0.760 402 L CB -0.537 41.589 42.059 0.111 0.000 0.910 402 L HN 0.128 nan 8.230 nan 0.000 0.437 403 F N 1.403 121.402 119.950 0.082 0.000 2.091 403 F HA -0.284 4.258 4.527 0.025 0.000 0.299 403 F C 2.695 178.560 175.800 0.109 0.000 1.103 403 F CA 1.678 59.751 58.000 0.122 0.000 1.228 403 F CB -0.213 38.888 39.000 0.167 0.000 0.984 403 F HN -0.126 nan 8.300 nan 0.000 0.477 404 R N 0.373 120.919 120.500 0.077 0.000 2.073 404 R HA -0.155 4.192 4.340 0.011 0.000 0.234 404 R C 2.191 178.432 176.300 -0.098 0.000 1.134 404 R CA 1.849 57.913 56.100 -0.060 0.000 0.952 404 R CB -0.655 29.706 30.300 0.102 0.000 0.850 404 R HN 0.478 nan 8.270 nan 0.000 0.433 405 E N 0.901 121.093 120.200 -0.013 0.000 2.077 405 E HA -0.195 4.162 4.350 0.011 0.000 0.193 405 E C 2.199 178.799 176.600 0.000 0.000 0.989 405 E CA 1.041 57.443 56.400 0.003 0.000 0.800 405 E CB -0.217 29.516 29.700 0.055 0.000 0.746 405 E HN 0.320 nan 8.360 nan 0.000 0.452 406 L N 0.849 122.088 121.223 0.026 0.000 1.989 406 L HA -0.206 4.140 4.340 0.011 0.000 0.211 406 L C 2.629 179.443 176.870 -0.092 0.000 1.071 406 L CA 0.950 55.859 54.840 0.115 0.000 0.749 406 L CB -0.571 41.587 42.059 0.165 0.000 0.890 406 L HN 0.021 nan 8.230 nan 0.000 0.431 407 V N -0.242 119.509 119.914 -0.271 0.000 2.332 407 V HA -0.331 3.795 4.120 0.011 0.000 0.248 407 V C 2.184 178.116 176.094 -0.270 0.000 1.055 407 V CA 1.951 64.047 62.300 -0.340 0.000 1.038 407 V CB -0.568 30.960 31.823 -0.491 0.000 0.651 407 V HN 0.454 nan 8.190 nan 0.000 0.450 408 D N -0.329 119.953 120.400 -0.197 0.000 2.087 408 D HA -0.203 4.444 4.640 0.011 0.000 0.192 408 D C 2.356 178.540 176.300 -0.193 0.000 0.993 408 D CA 1.539 55.448 54.000 -0.152 0.000 0.828 408 D CB -0.320 40.428 40.800 -0.085 0.000 0.968 408 D HN 0.523 nan 8.370 nan 0.000 0.448 409 Q N 0.321 120.010 119.800 -0.184 0.000 2.112 409 Q HA -0.187 4.159 4.340 0.011 0.000 0.206 409 Q C 2.184 177.809 176.000 -0.624 0.000 0.987 409 Q CA 1.294 56.959 55.803 -0.230 0.000 0.858 409 Q CB -0.069 28.674 28.738 0.010 0.000 0.905 409 Q HN 0.214 nan 8.270 nan 0.000 0.420 410 K N 0.069 119.871 120.400 -0.996 0.000 2.032 410 K HA -0.178 4.148 4.320 0.011 0.000 0.209 410 K C 2.034 178.254 176.600 -0.633 0.000 1.048 410 K CA 1.320 56.848 56.287 -1.264 0.000 0.927 410 K CB 0.076 31.988 32.500 -0.980 0.000 0.712 410 K HN 0.137 nan 8.250 nan 0.000 0.441 411 M N 1.498 120.858 119.600 -0.401 0.000 2.086 411 M HA -0.164 4.323 4.480 0.011 0.000 0.261 411 M C 1.593 177.770 176.300 -0.206 0.000 1.067 411 M CA 1.581 56.732 55.300 -0.248 0.000 1.116 411 M CB -1.096 31.397 32.600 -0.178 0.000 1.348 411 M HN 0.126 nan 8.290 nan 0.000 0.407 412 D N 0.522 120.801 120.400 -0.202 0.000 2.149 412 D HA -0.076 4.571 4.640 0.011 0.000 0.198 412 D C 1.987 178.207 176.300 -0.134 0.000 0.990 412 D CA 1.660 55.578 54.000 -0.137 0.000 0.839 412 D CB -0.128 40.609 40.800 -0.105 0.000 0.948 412 D HN 0.367 nan 8.370 nan 0.000 0.460 413 A N 0.243 122.940 122.820 -0.206 0.000 1.929 413 A HA -0.056 4.271 4.320 0.011 0.000 0.216 413 A C 2.326 179.846 177.584 -0.106 0.000 1.176 413 A CA 0.580 52.539 52.037 -0.131 0.000 0.628 413 A CB -0.483 18.441 19.000 -0.127 0.000 0.816 413 A HN 0.184 nan 8.150 nan 0.000 0.444 414 I N -0.700 119.776 120.570 -0.156 0.000 2.353 414 I HA -0.211 3.965 4.170 0.011 0.000 0.248 414 I C 2.441 178.516 176.117 -0.069 0.000 1.119 414 I CA 1.631 62.871 61.300 -0.101 0.000 1.417 414 I CB -0.167 37.763 38.000 -0.116 0.000 1.078 414 I HN 0.318 nan 8.210 nan 0.000 0.421 415 K N 1.649 122.002 120.400 -0.078 0.000 2.009 415 K HA -0.162 4.165 4.320 0.011 0.000 0.210 415 K C 1.940 178.517 176.600 -0.039 0.000 1.049 415 K CA 1.786 58.040 56.287 -0.056 0.000 0.929 415 K CB -0.198 32.266 32.500 -0.060 0.000 0.714 415 K HN 0.277 nan 8.250 nan 0.000 0.440 416 A N 0.646 123.443 122.820 -0.037 0.000 2.235 416 A HA -0.009 4.318 4.320 0.011 0.000 0.208 416 A C -0.301 177.275 177.584 -0.014 0.000 1.172 416 A CA 0.926 52.949 52.037 -0.022 0.000 0.786 416 A CB -0.285 18.704 19.000 -0.018 0.000 0.804 416 A HN 0.565 nan 8.150 nan 0.000 0.479 417 D N -1.901 118.490 120.400 -0.016 0.000 2.701 417 D HA -0.225 4.422 4.640 0.011 0.000 0.235 417 D C 0.860 177.163 176.300 0.005 0.000 1.155 417 D CA 0.990 54.987 54.000 -0.005 0.000 0.649 417 D CB -1.364 39.433 40.800 -0.004 0.000 1.050 417 D HN 0.605 nan 8.370 nan 0.000 0.425 418 A N -0.293 122.534 122.820 0.012 0.000 2.218 418 A HA 0.092 4.418 4.320 0.011 0.000 0.209 418 A C 1.171 178.789 177.584 0.057 0.000 1.168 418 A CA -0.123 51.931 52.037 0.028 0.000 0.804 418 A CB 0.317 19.338 19.000 0.034 0.000 0.834 418 A HN 0.358 nan 8.150 nan 0.000 0.482 419 I N 1.619 122.229 120.570 0.066 0.000 2.618 419 I HA 0.023 4.200 4.170 0.011 0.000 0.284 419 I C 0.117 176.272 176.117 0.064 0.000 1.146 419 I CA 0.228 61.590 61.300 0.103 0.000 1.425 419 I CB 0.140 38.197 38.000 0.095 0.000 1.383 419 I HN 0.152 nan 8.210 nan 0.000 0.562 420 L N 7.900 129.157 121.223 0.057 0.000 2.416 420 L HA 0.215 4.562 4.340 0.011 0.000 0.272 420 L C -1.975 174.919 176.870 0.041 0.000 1.161 420 L CA -1.602 53.256 54.840 0.030 0.000 0.845 420 L CB -0.062 42.002 42.059 0.008 0.000 1.119 420 L HN 0.333 nan 8.230 nan 0.000 0.464 421 P HA 0.011 nan 4.420 nan 0.000 0.266 421 P C -2.328 174.995 177.300 0.038 0.000 1.193 421 P CA -0.664 62.457 63.100 0.034 0.000 0.770 421 P CB -0.238 31.478 31.700 0.026 0.000 0.836 422 P HA 0.043 nan 4.420 nan 0.000 0.269 422 P C -0.140 177.186 177.300 0.043 0.000 1.209 422 P CA 0.188 63.317 63.100 0.048 0.000 0.776 422 P CB 0.530 32.259 31.700 0.048 0.000 0.876 423 L N 3.807 125.058 121.223 0.047 0.000 2.483 423 L HA 0.133 4.480 4.340 0.011 0.000 0.275 423 L C -1.280 175.616 176.870 0.044 0.000 1.220 423 L CA -1.605 53.261 54.840 0.045 0.000 0.833 423 L CB -0.680 41.408 42.059 0.049 0.000 1.102 423 L HN 0.322 nan 8.230 nan 0.000 0.490 424 P HA 0.078 nan 4.420 nan 0.000 0.266 424 P C -2.388 174.937 177.300 0.041 0.000 1.195 424 P CA -0.882 62.243 63.100 0.041 0.000 0.768 424 P CB -0.467 31.260 31.700 0.045 0.000 0.838 425 P HA 0.123 nan 4.420 nan 0.000 0.267 425 P C 0.169 177.489 177.300 0.034 0.000 1.201 425 P CA 0.327 63.448 63.100 0.034 0.000 0.775 425 P CB 0.897 32.615 31.700 0.029 0.000 0.854 430 V N 0.503 120.383 119.914 -0.058 0.000 3.166 430 V HA 0.528 4.655 4.120 0.011 0.000 0.317 430 V C -0.101 175.940 176.094 -0.087 0.000 1.136 430 V CA -0.765 61.497 62.300 -0.064 0.000 1.035 430 V CB 1.941 33.725 31.823 -0.066 0.000 1.110 430 V HN 0.645 nan 8.190 nan 0.000 0.450 431 Q N 1.700 121.458 119.800 -0.070 0.000 2.314 431 Q HA 0.498 4.844 4.340 0.011 0.000 0.259 431 Q C -1.145 174.810 176.000 -0.075 0.000 0.951 431 Q CA -0.678 55.087 55.803 -0.065 0.000 0.909 431 Q CB 1.316 30.034 28.738 -0.034 0.000 1.236 431 Q HN 0.659 nan 8.270 nan 0.000 0.444 432 M N 2.504 122.050 119.600 -0.091 0.000 2.368 432 M HA 0.381 4.868 4.480 0.011 0.000 0.311 432 M C 0.004 176.304 176.300 -0.001 0.000 1.168 432 M CA -0.151 55.115 55.300 -0.058 0.000 1.044 432 M CB 1.062 33.625 32.600 -0.061 0.000 1.506 432 M HN 0.715 nan 8.290 nan 0.000 0.475 433 E N -0.417 119.784 120.200 0.001 0.000 2.404 433 E HA 0.736 5.093 4.350 0.011 0.000 0.264 433 E C 0.380 176.986 176.600 0.010 0.000 0.946 433 E CA -0.934 55.471 56.400 0.010 0.000 0.806 433 E CB 0.589 30.283 29.700 -0.010 0.000 1.334 433 E HN 0.737 nan 8.360 nan 0.000 0.429 434 G N 0.917 109.724 108.800 0.011 0.000 2.616 434 G HA2 -0.387 3.580 3.960 0.011 0.000 0.361 434 G HA3 -0.387 3.580 3.960 0.011 0.000 0.361 434 G C 0.807 175.728 174.900 0.036 0.000 1.361 434 G CA 0.886 45.992 45.100 0.010 0.000 0.969 434 G HN 0.620 nan 8.290 nan 0.000 0.528 435 I N -0.306 120.238 120.570 -0.043 0.000 2.264 435 I HA -0.079 4.097 4.170 0.011 0.000 0.248 435 I C 2.534 178.696 176.117 0.076 0.000 1.111 435 I CA 2.330 63.617 61.300 -0.022 0.000 1.382 435 I CB -0.355 37.488 38.000 -0.262 0.000 1.060 435 I HN 0.521 nan 8.210 nan 0.000 0.418 436 L N 0.368 121.562 121.223 -0.048 0.000 2.072 436 L HA 0.101 4.448 4.340 0.011 0.000 0.205 436 L C 2.366 179.454 176.870 0.363 0.000 1.079 436 L CA 2.029 56.993 54.840 0.206 0.000 0.752 436 L CB -1.533 40.587 42.059 0.103 0.000 0.906 436 L HN 0.250 nan 8.230 nan 0.000 0.436 437 G N -0.486 108.446 108.800 0.220 0.000 2.440 437 G HA2 -0.278 3.688 3.960 0.011 0.000 0.218 437 G HA3 -0.278 3.688 3.960 0.011 0.000 0.218 437 G C 1.705 176.755 174.900 0.250 0.000 1.154 437 G CA 0.872 46.096 45.100 0.207 0.000 0.767 437 G HN 0.421 nan 8.290 nan 0.000 0.552 438 R N -0.909 119.768 120.500 0.295 0.000 2.091 438 R HA -0.148 4.199 4.340 0.011 0.000 0.238 438 R C 2.318 178.844 176.300 0.377 0.000 1.136 438 R CA 1.514 57.872 56.100 0.429 0.000 0.959 438 R CB -0.709 29.929 30.300 0.563 0.000 0.856 438 R HN 0.526 nan 8.270 nan 0.000 0.437 439 Y N 1.374 121.674 120.300 0.001 0.000 2.097 439 Y HA -0.305 4.252 4.550 0.011 0.000 0.282 439 Y C 2.347 178.039 175.900 -0.345 0.000 1.152 439 Y CA 1.737 59.421 58.100 -0.693 0.000 1.136 439 Y CB -0.494 37.636 38.460 -0.550 0.000 0.975 439 Y HN 0.130 nan 8.280 nan 0.000 0.498 440 H N -1.325 117.648 119.070 -0.161 0.000 2.390 440 H HA -0.226 4.336 4.556 0.011 0.000 0.298 440 H C 2.472 177.733 175.328 -0.111 0.000 1.106 440 H CA 1.712 57.663 56.048 -0.162 0.000 1.297 440 H CB -0.743 29.021 29.762 0.004 0.000 1.375 440 H HN 0.457 nan 8.280 nan 0.000 0.509 441 C N 0.141 119.479 119.300 0.064 0.000 2.425 441 C HA -0.133 4.333 4.460 0.011 0.000 0.277 441 C C 2.774 177.691 174.990 -0.122 0.000 1.280 441 C CA 0.546 59.562 59.018 -0.004 0.000 1.744 441 C CB -1.432 26.331 27.740 0.038 0.000 1.989 441 C HN 0.372 nan 8.230 nan 0.000 0.491 442 F N 0.041 119.875 119.950 -0.193 0.000 2.234 442 F HA -0.013 4.521 4.527 0.011 0.000 0.296 442 F C 2.098 177.618 175.800 -0.467 0.000 1.089 442 F CA 1.008 58.800 58.000 -0.346 0.000 1.343 442 F CB -0.461 38.487 39.000 -0.087 0.000 1.040 442 F HN 0.087 nan 8.300 nan 0.000 0.498 443 L N 0.266 121.483 121.223 -0.010 0.000 2.005 443 L HA -0.193 4.153 4.340 0.011 0.000 0.207 443 L C 1.867 178.763 176.870 0.043 0.000 1.072 443 L CA 1.945 56.832 54.840 0.079 0.000 0.744 443 L CB -0.930 40.922 42.059 -0.345 0.000 0.895 443 L HN -0.060 nan 8.230 nan 0.000 0.433 444 D N -0.685 119.708 120.400 -0.012 0.000 2.190 444 D HA -0.166 4.481 4.640 0.011 0.000 0.200 444 D C 2.238 178.550 176.300 0.020 0.000 0.992 444 D CA 1.523 55.539 54.000 0.027 0.000 0.854 444 D CB -0.088 40.723 40.800 0.019 0.000 0.936 444 D HN 0.395 nan 8.370 nan 0.000 0.462 445 S N -0.041 115.604 115.700 -0.091 0.000 2.345 445 S HA -0.062 4.415 4.470 0.011 0.000 0.219 445 S C 1.744 176.335 174.600 -0.014 0.000 1.031 445 S CA 0.360 58.485 58.200 -0.125 0.000 0.984 445 S CB -0.291 62.702 63.200 -0.345 0.000 0.874 445 S HN 0.136 nan 8.310 nan 0.000 0.451 446 F N 2.496 122.487 119.950 0.069 0.000 2.091 446 F HA -0.028 4.506 4.527 0.011 0.000 0.299 446 F C 1.246 177.096 175.800 0.083 0.000 1.103 446 F CA 0.082 58.119 58.000 0.060 0.000 1.228 446 F CB -1.524 37.499 39.000 0.038 0.000 0.984 446 F HN 0.085 nan 8.300 nan 0.000 0.477 447 N N 0.189 119.057 118.700 0.281 0.000 2.441 447 N HA 0.048 4.795 4.740 0.011 0.000 0.251 447 N C -0.926 174.754 175.510 0.283 0.000 1.242 447 N CA 0.178 53.360 53.050 0.219 0.000 0.898 447 N CB 0.182 38.764 38.487 0.159 0.000 1.100 447 N HN 0.010 nan 8.380 nan 0.000 0.443 448 F N 3.074 123.068 119.950 0.073 0.000 2.579 448 F HA 0.365 4.899 4.527 0.011 0.000 0.325 448 F C 0.449 176.347 175.800 0.164 0.000 1.162 448 F CA -0.604 57.471 58.000 0.125 0.000 0.946 448 F CB 0.197 39.266 39.000 0.115 0.000 1.211 448 F HN 0.476 nan 8.300 nan 0.000 0.447 449 L N 2.484 123.491 121.223 -0.360 0.000 6.079 449 L HA -0.413 3.933 4.340 0.011 0.000 0.053 449 L C 1.091 177.951 176.870 -0.018 0.000 2.483 449 L CA 1.590 56.290 54.840 -0.233 0.000 1.581 449 L CB -0.778 41.083 42.059 -0.330 0.000 2.843 449 L HN 0.700 nan 8.230 nan 0.000 1.020 450 D N 0.976 121.428 120.400 0.087 0.000 2.328 450 D HA 0.144 4.790 4.640 0.011 0.000 0.226 450 D C 0.493 176.798 176.300 0.009 0.000 1.066 450 D CA 0.236 54.283 54.000 0.078 0.000 0.861 450 D CB -0.047 40.827 40.800 0.124 0.000 0.912 450 D HN 0.310 nan 8.370 nan 0.000 0.521 451 L N 1.180 122.354 121.223 -0.082 0.000 2.281 451 L HA 0.233 4.580 4.340 0.011 0.000 0.285 451 L C 0.228 177.093 176.870 -0.007 0.000 1.074 451 L CA -0.151 54.608 54.840 -0.135 0.000 0.817 451 L CB 0.846 42.763 42.059 -0.237 0.000 1.168 451 L HN -0.261 nan 8.230 nan 0.000 0.434 452 K N 4.878 125.282 120.400 0.008 0.000 2.378 452 K HA 0.535 4.862 4.320 0.011 0.000 0.252 452 K C -0.480 176.154 176.600 0.057 0.000 0.931 452 K CA -0.735 55.585 56.287 0.056 0.000 0.794 452 K CB 2.614 35.150 32.500 0.061 0.000 1.181 452 K HN 0.403 nan 8.250 nan 0.000 0.425 453 I N 3.172 123.803 120.570 0.101 0.000 2.754 453 I HA 0.081 4.258 4.170 0.011 0.000 0.285 453 I C 0.907 177.092 176.117 0.112 0.000 1.166 453 I CA 0.249 61.618 61.300 0.116 0.000 1.417 453 I CB 0.368 38.487 38.000 0.199 0.000 1.382 453 I HN 0.474 nan 8.210 nan 0.000 0.588 454 R N 3.612 124.174 120.500 0.104 0.000 2.739 454 R HA 0.376 4.722 4.340 0.011 0.000 0.271 454 R C -1.669 174.696 176.300 0.108 0.000 1.010 454 R CA -0.938 55.224 56.100 0.102 0.000 0.897 454 R CB 1.543 31.892 30.300 0.081 0.000 1.236 454 R HN 0.415 nan 8.270 nan 0.000 0.466 455 D N 1.339 121.796 120.400 0.096 0.000 2.347 455 D HA 0.113 4.760 4.640 0.011 0.000 0.235 455 D C -0.258 176.086 176.300 0.072 0.000 1.149 455 D CA -0.267 53.784 54.000 0.086 0.000 0.850 455 D CB 1.067 41.911 40.800 0.073 0.000 1.061 455 D HN 0.492 nan 8.370 nan 0.000 0.487 456 N N 1.184 119.929 118.700 0.075 0.000 2.521 456 N HA -0.096 4.650 4.740 0.011 0.000 0.188 456 N C 1.243 176.783 175.510 0.050 0.000 1.146 456 N CA 0.323 53.412 53.050 0.066 0.000 0.893 456 N CB 0.247 38.778 38.487 0.074 0.000 0.975 456 N HN 0.374 nan 8.380 nan 0.000 0.451 457 S N -1.733 113.991 115.700 0.040 0.000 2.540 457 S HA 0.289 4.765 4.470 0.011 0.000 0.222 457 S C 0.576 175.169 174.600 -0.013 0.000 1.008 457 S CA -0.471 57.740 58.200 0.018 0.000 0.939 457 S CB 0.780 63.991 63.200 0.017 0.000 0.865 457 S HN -0.010 nan 8.310 nan 0.000 0.499 458 R N 0.773 121.272 120.500 -0.002 0.000 2.474 458 R HA 0.610 4.956 4.340 0.011 0.000 0.295 458 R C -1.158 175.134 176.300 -0.013 0.000 0.980 458 R CA -0.508 55.571 56.100 -0.035 0.000 0.934 458 R CB 1.371 31.671 30.300 0.000 0.000 1.101 458 R HN 0.279 nan 8.270 nan 0.000 0.469 459 L N 4.941 126.128 121.223 -0.061 0.000 2.277 459 L HA 0.412 4.759 4.340 0.011 0.000 0.284 459 L C -0.318 176.517 176.870 -0.058 0.000 1.028 459 L CA -0.318 54.496 54.840 -0.044 0.000 0.835 459 L CB 0.613 42.550 42.059 -0.203 0.000 1.215 459 L HN 0.378 nan 8.230 nan 0.000 0.425 460 L N 1.128 122.386 121.223 0.059 0.000 2.492 460 L HA 0.411 4.758 4.340 0.011 0.000 0.263 460 L C 0.943 177.895 176.870 0.136 0.000 1.062 460 L CA -0.905 53.972 54.840 0.061 0.000 0.817 460 L CB 0.804 42.901 42.059 0.064 0.000 1.441 460 L HN 0.445 nan 8.230 nan 0.000 0.493 461 D N -0.041 120.423 120.400 0.107 0.000 2.239 461 D HA -0.162 4.484 4.640 0.011 0.000 0.202 461 D C 0.883 177.301 176.300 0.196 0.000 0.993 461 D CA 1.521 55.600 54.000 0.132 0.000 0.874 461 D CB 0.129 40.975 40.800 0.077 0.000 0.922 461 D HN 0.356 nan 8.370 nan 0.000 0.464 462 E N -0.279 120.025 120.200 0.174 0.000 2.685 462 E HA 0.054 4.410 4.350 0.011 0.000 0.208 462 E C 1.301 177.956 176.600 0.091 0.000 0.996 462 E CA -0.353 56.111 56.400 0.106 0.000 1.054 462 E CB -0.426 29.309 29.700 0.058 0.000 1.075 462 E HN 0.449 nan 8.360 nan 0.000 0.460 463 F N -0.250 119.707 119.950 0.012 0.000 2.184 463 F HA -0.240 4.293 4.527 0.011 0.000 0.301 463 F C 1.753 177.560 175.800 0.011 0.000 1.076 463 F CA 1.038 59.044 58.000 0.010 0.000 1.295 463 F CB -0.444 38.559 39.000 0.005 0.000 1.026 463 F HN -0.042 nan 8.300 nan 0.000 0.494 464 M N 0.181 119.287 119.600 -0.823 0.000 2.296 464 M HA 0.026 4.512 4.480 0.011 0.000 0.265 464 M C 0.437 176.574 176.300 -0.272 0.000 1.064 464 M CA 1.251 56.131 55.300 -0.699 0.000 1.109 464 M CB -1.212 30.988 32.600 -0.668 0.000 1.396 464 M HN 0.501 nan 8.290 nan 0.000 0.430 465 E N 0.000 120.095 120.200 -0.174 0.000 2.725 465 E HA 0.000 4.357 4.350 0.011 0.000 0.291 465 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 465 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 465 E HN 0.000 nan 8.360 nan 0.000 0.440