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 2p91_1_B DATA FIRST_RESID 17 DATA SEQUENCE GLLEGKRALI TGVANERSIA YGIAKSFHRE GAQLAFTYAT PKLEKRVREI DATA SEQUENCE AKGFGSDLVV KCDVSLDEDI KNLKKFLEEN WGSLDIIVHS IAYAPKEEFK DATA SEQUENCE GGVIDTSREG FKIAMDISVY SLIALTRELL PLMEGRNGAI VTLSYYGAEK DATA SEQUENCE VVPHYNVMGI AKAALESTVR YLAYDIAKHG HRINAISAGP VKTLAAXXXT DATA SEQUENCE GFHLLMEHTT KVNPFGKPIT IEDVGDTAVF LCSDWARAIT GEVVHVDNGY DATA SEQUENCE HIMGV 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 17 G C 0.000 174.799 174.900 -0.168 0.000 0.946 17 G CA 0.000 45.025 45.100 -0.126 0.000 0.502 18 L N 0.190 121.265 121.223 -0.248 0.000 2.265 18 L HA 0.240 4.580 4.340 -0.001 0.000 0.215 18 L C 2.042 178.716 176.870 -0.326 0.000 1.117 18 L CA 1.535 56.159 54.840 -0.360 0.000 0.782 18 L CB 0.033 41.760 42.059 -0.553 0.000 0.914 18 L HN 0.332 nan 8.230 nan 0.000 0.441 19 L N -1.138 119.904 121.223 -0.302 0.000 3.017 19 L HA 0.186 4.526 4.340 -0.001 0.000 0.255 19 L C 0.255 176.987 176.870 -0.230 0.000 1.247 19 L CA -0.479 54.173 54.840 -0.313 0.000 1.038 19 L CB -0.092 41.702 42.059 -0.442 0.000 1.380 19 L HN -0.008 nan 8.230 nan 0.000 0.548 20 E N 1.575 121.668 120.200 -0.178 0.000 2.558 20 E HA 0.030 4.379 4.350 -0.001 0.000 0.255 20 E C 1.205 177.724 176.600 -0.135 0.000 0.968 20 E CA 1.060 57.379 56.400 -0.135 0.000 0.939 20 E CB 0.850 30.490 29.700 -0.100 0.000 0.921 20 E HN 0.471 nan 8.360 nan 0.000 0.477 21 G N 3.399 112.121 108.800 -0.130 0.000 2.155 21 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 21 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 21 G C 0.155 174.941 174.900 -0.191 0.000 0.983 21 G CA 0.344 45.360 45.100 -0.140 0.000 0.676 21 G HN 0.338 nan 8.290 nan 0.000 0.528 22 K N 0.133 120.403 120.400 -0.217 0.000 2.130 22 K HA 0.549 4.869 4.320 -0.001 0.000 0.268 22 K C 0.439 176.840 176.600 -0.332 0.000 0.983 22 K CA -0.610 55.518 56.287 -0.265 0.000 0.893 22 K CB 1.385 33.722 32.500 -0.272 0.000 1.066 22 K HN 0.308 nan 8.250 nan 0.000 0.450 23 R N 0.740 120.966 120.500 -0.457 0.000 2.343 23 R HA 0.494 4.834 4.340 -0.001 0.000 0.320 23 R C -0.760 175.297 176.300 -0.405 0.000 0.956 23 R CA -0.499 55.145 56.100 -0.760 0.000 0.836 23 R CB 1.757 31.137 30.300 -1.534 0.000 1.151 23 R HN 0.647 nan 8.270 nan 0.000 0.450 24 A N 3.462 126.233 122.820 -0.081 0.000 2.330 24 A HA 0.438 4.758 4.320 -0.001 0.000 0.313 24 A C -1.244 176.502 177.584 0.269 0.000 1.124 24 A CA -0.709 51.416 52.037 0.147 0.000 0.774 24 A CB 1.073 20.243 19.000 0.283 0.000 1.198 24 A HN 0.597 nan 8.150 nan 0.000 0.465 25 L N 4.259 125.605 121.223 0.204 0.000 2.290 25 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 25 L C -0.800 176.029 176.870 -0.069 0.000 1.078 25 L CA -0.107 54.786 54.840 0.088 0.000 0.815 25 L CB 0.447 42.572 42.059 0.110 0.000 1.162 25 L HN 0.524 nan 8.230 nan 0.000 0.435 26 I N 5.008 125.427 120.570 -0.251 0.000 2.328 26 I HA 0.281 4.451 4.170 -0.001 0.000 0.287 26 I C 0.439 176.478 176.117 -0.130 0.000 1.012 26 I CA -0.273 60.848 61.300 -0.299 0.000 1.195 26 I CB 0.995 38.622 38.000 -0.621 0.000 1.350 26 I HN 0.697 nan 8.210 nan 0.000 0.464 27 T N 0.790 115.304 114.554 -0.065 0.000 2.934 27 T HA 0.649 4.999 4.350 -0.001 0.000 0.283 27 T C 0.939 175.632 174.700 -0.012 0.000 1.005 27 T CA 0.100 62.188 62.100 -0.021 0.000 1.041 27 T CB 1.913 70.763 68.868 -0.031 0.000 1.042 27 T HN 1.024 nan 8.240 nan 0.000 0.505 28 G N 0.338 109.147 108.800 0.014 0.000 2.141 28 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.242 28 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.242 28 G C -0.016 174.922 174.900 0.063 0.000 0.982 28 G CA -0.145 44.961 45.100 0.010 0.000 0.662 28 G HN 1.086 nan 8.290 nan 0.000 0.527 29 V N 0.676 120.671 119.914 0.134 0.000 2.455 29 V HA 0.577 4.696 4.120 -0.001 0.000 0.273 29 V C 1.259 177.414 176.094 0.102 0.000 1.045 29 V CA 0.942 63.343 62.300 0.168 0.000 0.976 29 V CB 1.085 33.086 31.823 0.297 0.000 0.993 29 V HN 0.826 nan 8.190 nan 0.000 0.475 30 A N 4.724 127.576 122.820 0.054 0.000 2.026 30 A HA 0.370 4.690 4.320 -0.001 0.000 0.201 30 A C 0.719 178.285 177.584 -0.031 0.000 1.318 30 A CA 0.738 52.781 52.037 0.010 0.000 0.857 30 A CB 0.117 19.114 19.000 -0.006 0.000 0.939 30 A HN 0.898 nan 8.150 nan 0.000 0.476 31 N N -1.944 116.727 118.700 -0.047 0.000 3.449 31 N HA 0.300 5.040 4.740 -0.001 0.000 0.312 31 N C -0.540 174.831 175.510 -0.232 0.000 1.582 31 N CA -0.165 52.809 53.050 -0.127 0.000 0.850 31 N CB -0.047 38.362 38.487 -0.129 0.000 1.822 31 N HN -0.143 nan 8.380 nan 0.000 0.577 32 E N -0.906 119.040 120.200 -0.424 0.000 2.482 32 E HA 0.160 4.510 4.350 -0.001 0.000 0.196 32 E C 0.721 177.021 176.600 -0.500 0.000 1.047 32 E CA 0.402 56.248 56.400 -0.923 0.000 0.869 32 E CB -0.008 29.201 29.700 -0.818 0.000 0.836 32 E HN 0.300 nan 8.360 nan 0.000 0.520 33 R N 0.229 120.601 120.500 -0.213 0.000 2.290 33 R HA 0.255 4.594 4.340 -0.001 0.000 0.197 33 R C 0.294 176.592 176.300 -0.002 0.000 0.913 33 R CA 0.032 56.087 56.100 -0.076 0.000 1.040 33 R CB 0.002 30.258 30.300 -0.074 0.000 0.992 33 R HN -0.001 nan 8.270 nan 0.000 0.500 34 S N 1.334 117.043 115.700 0.015 0.000 2.560 34 S HA 0.070 4.539 4.470 -0.001 0.000 0.284 34 S C 1.834 176.498 174.600 0.107 0.000 1.327 34 S CA -0.187 58.048 58.200 0.059 0.000 1.055 34 S CB 0.695 63.944 63.200 0.082 0.000 0.868 34 S HN 0.094 nan 8.310 nan 0.000 0.506 35 I N 2.209 122.817 120.570 0.063 0.000 2.264 35 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 35 I C 2.467 178.612 176.117 0.045 0.000 1.111 35 I CA 1.496 62.829 61.300 0.055 0.000 1.382 35 I CB -0.437 37.581 38.000 0.031 0.000 1.060 35 I HN 0.799 nan 8.210 nan 0.000 0.418 36 A N -0.225 122.621 122.820 0.044 0.000 2.019 36 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 36 A C 2.243 179.865 177.584 0.063 0.000 1.164 36 A CA 1.396 53.439 52.037 0.009 0.000 0.644 36 A CB -0.915 18.102 19.000 0.028 0.000 0.805 36 A HN 0.553 nan 8.150 nan 0.000 0.449 37 Y N 0.716 121.050 120.300 0.057 0.000 2.200 37 Y HA -0.040 4.509 4.550 -0.001 0.000 0.290 37 Y C 2.430 178.384 175.900 0.091 0.000 1.137 37 Y CA 1.443 59.622 58.100 0.132 0.000 1.163 37 Y CB -0.719 37.821 38.460 0.134 0.000 0.988 37 Y HN 0.241 nan 8.280 nan 0.000 0.518 38 G N 0.618 109.494 108.800 0.127 0.000 2.440 38 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 38 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 38 G C 1.706 176.541 174.900 -0.109 0.000 1.154 38 G CA 1.486 46.601 45.100 0.024 0.000 0.767 38 G HN 0.506 nan 8.290 nan 0.000 0.552 39 I N 1.384 121.848 120.570 -0.176 0.000 2.179 39 I HA -0.175 3.995 4.170 -0.001 0.000 0.242 39 I C 3.329 179.109 176.117 -0.562 0.000 1.088 39 I CA 0.988 62.054 61.300 -0.389 0.000 1.357 39 I CB -0.327 37.370 38.000 -0.504 0.000 1.051 39 I HN 0.245 nan 8.210 nan 0.000 0.409 40 A N 0.775 123.293 122.820 -0.505 0.000 1.883 40 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 40 A C 2.411 179.566 177.584 -0.714 0.000 1.186 40 A CA 2.105 53.776 52.037 -0.610 0.000 0.624 40 A CB -0.627 18.078 19.000 -0.492 0.000 0.822 40 A HN 0.358 nan 8.150 nan 0.000 0.444 41 K N -0.276 119.774 120.400 -0.584 0.000 2.009 41 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 41 K C 2.295 178.876 176.600 -0.031 0.000 1.049 41 K CA 1.802 57.948 56.287 -0.234 0.000 0.929 41 K CB -0.252 32.188 32.500 -0.100 0.000 0.714 41 K HN 0.457 nan 8.250 nan 0.000 0.440 42 S N 0.450 116.145 115.700 -0.007 0.000 2.368 42 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 42 S C 1.716 176.420 174.600 0.175 0.000 1.030 42 S CA 1.195 59.450 58.200 0.093 0.000 0.999 42 S CB -0.353 62.919 63.200 0.120 0.000 0.844 42 S HN 0.224 nan 8.310 nan 0.000 0.459 43 F N 1.227 121.097 119.950 -0.133 0.000 2.134 43 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 43 F C 2.368 178.101 175.800 -0.113 0.000 1.097 43 F CA 1.046 58.964 58.000 -0.137 0.000 1.264 43 F CB -1.284 37.617 39.000 -0.166 0.000 1.001 43 F HN 0.305 nan 8.300 nan 0.000 0.479 44 H N 0.229 119.290 119.070 -0.014 0.000 2.293 44 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 44 H C 2.577 177.923 175.328 0.029 0.000 1.082 44 H CA 2.293 58.333 56.048 -0.013 0.000 1.308 44 H CB -0.227 29.515 29.762 -0.034 0.000 1.375 44 H HN 0.056 nan 8.280 nan 0.000 0.495 45 R N 0.218 120.712 120.500 -0.011 0.000 2.119 45 R HA -0.145 4.195 4.340 -0.001 0.000 0.246 45 R C 1.051 177.281 176.300 -0.116 0.000 1.146 45 R CA 1.927 57.994 56.100 -0.054 0.000 0.962 45 R CB -0.003 30.316 30.300 0.032 0.000 0.863 45 R HN 0.430 nan 8.270 nan 0.000 0.442 46 E N -1.074 119.061 120.200 -0.108 0.000 2.445 46 E HA 0.076 4.426 4.350 -0.001 0.000 0.189 46 E C 0.800 177.294 176.600 -0.178 0.000 1.069 46 E CA 0.705 57.016 56.400 -0.149 0.000 0.871 46 E CB 0.865 30.457 29.700 -0.181 0.000 0.991 46 E HN 0.652 nan 8.360 nan 0.000 0.481 47 G N 0.955 109.647 108.800 -0.180 0.000 2.159 47 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.227 47 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.227 47 G C 0.530 175.350 174.900 -0.134 0.000 0.986 47 G CA 0.046 45.050 45.100 -0.160 0.000 0.651 47 G HN 0.494 nan 8.290 nan 0.000 0.523 48 A N 0.062 122.803 122.820 -0.131 0.000 2.462 48 A HA 0.614 4.934 4.320 -0.001 0.000 0.243 48 A C 0.612 178.206 177.584 0.018 0.000 1.076 48 A CA 0.324 52.301 52.037 -0.100 0.000 0.773 48 A CB 0.285 19.215 19.000 -0.118 0.000 1.010 48 A HN 0.534 nan 8.150 nan 0.000 0.493 49 Q N 0.618 120.424 119.800 0.009 0.000 2.261 49 Q HA 0.544 4.883 4.340 -0.001 0.000 0.252 49 Q C -1.000 175.194 176.000 0.323 0.000 0.915 49 Q CA 0.044 55.950 55.803 0.171 0.000 0.915 49 Q CB 1.207 30.020 28.738 0.125 0.000 1.204 49 Q HN 0.655 nan 8.270 nan 0.000 0.421 50 L N 1.117 122.601 121.223 0.434 0.000 2.354 50 L HA 0.850 5.189 4.340 -0.001 0.000 0.269 50 L C -0.672 176.365 176.870 0.277 0.000 1.005 50 L CA -0.945 54.084 54.840 0.314 0.000 0.819 50 L CB 1.901 44.001 42.059 0.069 0.000 1.311 50 L HN 0.628 nan 8.230 nan 0.000 0.423 51 A N 2.114 124.948 122.820 0.022 0.000 2.401 51 A HA 0.891 5.211 4.320 -0.001 0.000 0.310 51 A C -1.465 175.986 177.584 -0.223 0.000 1.075 51 A CA -0.353 51.621 52.037 -0.105 0.000 0.746 51 A CB 1.185 19.934 19.000 -0.419 0.000 1.277 51 A HN 0.505 nan 8.150 nan 0.000 0.425 52 F N 0.569 120.539 119.950 0.033 0.000 2.551 52 F HA 0.567 5.093 4.527 -0.001 0.000 0.316 52 F C 0.934 176.722 175.800 -0.020 0.000 1.089 52 F CA -0.344 57.676 58.000 0.035 0.000 0.915 52 F CB 2.737 41.785 39.000 0.078 0.000 1.186 52 F HN 0.639 nan 8.300 nan 0.000 0.456 53 T N -0.546 114.084 114.554 0.126 0.000 2.928 53 T HA 0.609 4.959 4.350 -0.001 0.000 0.284 53 T C -1.037 173.730 174.700 0.113 0.000 1.008 53 T CA -0.593 61.505 62.100 -0.003 0.000 1.057 53 T CB 1.251 70.074 68.868 -0.075 0.000 1.018 53 T HN 0.522 nan 8.240 nan 0.000 0.493 54 Y N -0.701 119.582 120.300 -0.028 0.000 2.462 54 Y HA 0.787 5.336 4.550 -0.001 0.000 0.346 54 Y C 0.807 176.678 175.900 -0.048 0.000 0.976 54 Y CA -1.463 56.620 58.100 -0.028 0.000 1.044 54 Y CB 1.256 39.693 38.460 -0.039 0.000 1.230 54 Y HN 0.688 nan 8.280 nan 0.000 0.455 55 A N 2.187 125.039 122.820 0.054 0.000 1.930 55 A HA 0.187 4.507 4.320 -0.001 0.000 0.215 55 A C 0.874 178.443 177.584 -0.024 0.000 1.176 55 A CA 1.572 53.588 52.037 -0.036 0.000 0.632 55 A CB -0.720 18.261 19.000 -0.032 0.000 0.819 55 A HN 0.921 nan 8.150 nan 0.000 0.445 56 T N -5.599 109.010 114.554 0.092 0.000 2.909 56 T HA 0.536 4.885 4.350 -0.001 0.000 0.299 56 T C -2.571 172.247 174.700 0.196 0.000 1.073 56 T CA -1.597 60.550 62.100 0.079 0.000 0.999 56 T CB 1.869 70.746 68.868 0.015 0.000 1.098 56 T HN -0.125 nan 8.240 nan 0.000 0.477 57 P HA -0.086 nan 4.420 nan 0.000 0.217 57 P C 1.407 178.722 177.300 0.024 0.000 1.148 57 P CA 0.907 64.092 63.100 0.143 0.000 0.828 57 P CB 0.173 31.914 31.700 0.069 0.000 0.783 58 K N -0.211 120.192 120.400 0.004 0.000 2.209 58 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 58 K C 1.680 178.232 176.600 -0.081 0.000 1.048 58 K CA 0.979 57.242 56.287 -0.040 0.000 0.940 58 K CB -0.421 32.061 32.500 -0.029 0.000 0.729 58 K HN 0.184 nan 8.250 nan 0.000 0.451 59 L N 0.331 121.514 121.223 -0.067 0.000 2.492 59 L HA -0.023 4.316 4.340 -0.001 0.000 0.223 59 L C 2.224 178.894 176.870 -0.332 0.000 1.132 59 L CA 0.267 55.039 54.840 -0.114 0.000 0.850 59 L CB -0.214 41.847 42.059 0.002 0.000 0.966 59 L HN 0.287 nan 8.230 nan 0.000 0.454 60 E N 1.373 121.208 120.200 -0.609 0.000 2.065 60 E HA -0.340 4.009 4.350 -0.001 0.000 0.201 60 E C 2.156 178.427 176.600 -0.548 0.000 1.016 60 E CA 1.922 57.669 56.400 -1.088 0.000 0.818 60 E CB 0.061 29.227 29.700 -0.891 0.000 0.749 60 E HN 0.367 nan 8.360 nan 0.000 0.453 61 K N 0.518 120.720 120.400 -0.329 0.000 1.991 61 K HA -0.236 4.084 4.320 -0.001 0.000 0.212 61 K C 2.488 178.968 176.600 -0.200 0.000 1.049 61 K CA 2.212 58.368 56.287 -0.219 0.000 0.932 61 K CB -0.259 32.148 32.500 -0.156 0.000 0.717 61 K HN 0.166 nan 8.250 nan 0.000 0.441 62 R N 0.066 120.454 120.500 -0.186 0.000 2.115 62 R HA -0.030 4.310 4.340 -0.001 0.000 0.226 62 R C 2.065 178.261 176.300 -0.173 0.000 1.100 62 R CA 1.205 57.209 56.100 -0.161 0.000 0.980 62 R CB -0.610 29.609 30.300 -0.135 0.000 0.875 62 R HN 0.015 nan 8.270 nan 0.000 0.445 63 V N 1.684 121.484 119.914 -0.191 0.000 2.358 63 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 63 V C 2.567 178.516 176.094 -0.242 0.000 1.047 63 V CA 1.805 63.994 62.300 -0.185 0.000 1.035 63 V CB -0.580 31.189 31.823 -0.089 0.000 0.658 63 V HN 0.334 nan 8.190 nan 0.000 0.452 64 R N -0.131 120.235 120.500 -0.223 0.000 2.081 64 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 64 R C 2.334 178.533 176.300 -0.169 0.000 1.131 64 R CA 1.689 57.685 56.100 -0.174 0.000 0.960 64 R CB -0.283 29.926 30.300 -0.152 0.000 0.856 64 R HN 0.623 nan 8.270 nan 0.000 0.436 65 E N 0.443 120.542 120.200 -0.169 0.000 2.077 65 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 65 E C 2.009 178.492 176.600 -0.194 0.000 0.989 65 E CA 1.089 57.394 56.400 -0.158 0.000 0.800 65 E CB -0.100 29.514 29.700 -0.143 0.000 0.746 65 E HN 0.324 nan 8.360 nan 0.000 0.452 66 I N 1.029 121.467 120.570 -0.220 0.000 2.202 66 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 66 I C 2.541 178.460 176.117 -0.330 0.000 1.091 66 I CA 0.929 62.086 61.300 -0.239 0.000 1.368 66 I CB -0.270 37.661 38.000 -0.116 0.000 1.058 66 I HN 0.084 nan 8.210 nan 0.000 0.410 67 A N 0.626 123.180 122.820 -0.444 0.000 1.883 67 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 67 A C 2.343 179.886 177.584 -0.068 0.000 1.186 67 A CA 2.184 54.011 52.037 -0.349 0.000 0.624 67 A CB -0.622 18.188 19.000 -0.318 0.000 0.822 67 A HN 0.340 nan 8.150 nan 0.000 0.444 68 K N -0.791 119.542 120.400 -0.111 0.000 2.044 68 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 68 K C 1.990 178.522 176.600 -0.113 0.000 1.049 68 K CA 1.544 57.788 56.287 -0.072 0.000 0.927 68 K CB -0.634 31.818 32.500 -0.081 0.000 0.713 68 K HN 0.407 nan 8.250 nan 0.000 0.443 69 G N -0.280 108.379 108.800 -0.234 0.000 2.485 69 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.221 69 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.221 69 G C 0.912 175.532 174.900 -0.466 0.000 1.115 69 G CA 0.714 45.596 45.100 -0.363 0.000 0.751 69 G HN 0.286 nan 8.290 nan 0.000 0.567 70 F N 0.258 120.101 119.950 -0.178 0.000 2.727 70 F HA 0.375 4.901 4.527 -0.001 0.000 0.302 70 F C 1.908 177.627 175.800 -0.134 0.000 1.097 70 F CA -0.338 57.449 58.000 -0.354 0.000 1.330 70 F CB 0.303 39.209 39.000 -0.157 0.000 1.084 70 F HN 0.221 nan 8.300 nan 0.000 0.578 71 G N 0.504 109.370 108.800 0.109 0.000 2.136 71 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 71 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 71 G C 0.292 175.312 174.900 0.199 0.000 0.989 71 G CA 0.359 45.554 45.100 0.158 0.000 0.682 71 G HN 0.461 nan 8.290 nan 0.000 0.522 72 S N -0.181 115.654 115.700 0.225 0.000 2.489 72 S HA 0.563 5.033 4.470 -0.001 0.000 0.291 72 S C 0.800 175.499 174.600 0.166 0.000 1.151 72 S CA 0.327 58.680 58.200 0.255 0.000 1.082 72 S CB 1.136 64.595 63.200 0.432 0.000 1.019 72 S HN 0.414 nan 8.310 nan 0.000 0.492 73 D N 3.371 123.856 120.400 0.142 0.000 2.395 73 D HA 0.187 4.826 4.640 -0.001 0.000 0.213 73 D C -0.109 176.275 176.300 0.139 0.000 1.110 73 D CA -0.046 54.018 54.000 0.106 0.000 0.835 73 D CB -0.137 40.707 40.800 0.074 0.000 0.965 73 D HN 0.376 nan 8.370 nan 0.000 0.505 74 L N 1.244 122.575 121.223 0.180 0.000 2.297 74 L HA 0.538 4.878 4.340 -0.001 0.000 0.277 74 L C -0.950 176.099 176.870 0.298 0.000 1.040 74 L CA -0.825 54.166 54.840 0.250 0.000 0.867 74 L CB 1.334 43.395 42.059 0.004 0.000 1.244 74 L HN -0.121 nan 8.230 nan 0.000 0.433 75 V N 3.604 123.651 119.914 0.222 0.000 2.686 75 V HA 0.578 4.698 4.120 -0.001 0.000 0.306 75 V C -0.626 175.387 176.094 -0.135 0.000 1.065 75 V CA -0.686 61.686 62.300 0.120 0.000 0.894 75 V CB 3.039 34.950 31.823 0.146 0.000 1.004 75 V HN 0.357 nan 8.190 nan 0.000 0.424 76 V N 4.028 123.762 119.914 -0.299 0.000 2.932 76 V HA 0.546 4.665 4.120 -0.001 0.000 0.307 76 V C -0.557 175.096 176.094 -0.735 0.000 1.147 76 V CA -0.766 61.166 62.300 -0.614 0.000 0.951 76 V CB 2.147 33.188 31.823 -1.303 0.000 1.031 76 V HN 0.880 nan 8.190 nan 0.000 0.426 77 K N 4.211 124.045 120.400 -0.942 0.000 2.368 77 K HA 0.355 4.675 4.320 -0.001 0.000 0.282 77 K C -0.979 175.271 176.600 -0.583 0.000 1.035 77 K CA 0.074 55.645 56.287 -1.194 0.000 0.973 77 K CB 0.515 32.558 32.500 -0.762 0.000 0.957 77 K HN 0.825 nan 8.250 nan 0.000 0.474 78 C N 5.401 124.427 119.300 -0.457 0.000 2.789 78 C HA 0.229 4.689 4.460 -0.001 0.000 0.367 78 C C -1.237 173.650 174.990 -0.172 0.000 1.062 78 C CA -0.932 57.938 59.018 -0.248 0.000 1.297 78 C CB 0.399 28.024 27.740 -0.192 0.000 1.794 78 C HN 0.876 nan 8.230 nan 0.000 0.474 79 D N 3.443 123.764 120.400 -0.131 0.000 2.380 79 D HA 0.200 4.839 4.640 -0.001 0.000 0.230 79 D C 1.297 177.568 176.300 -0.048 0.000 1.154 79 D CA -0.164 53.784 54.000 -0.087 0.000 0.859 79 D CB 1.538 42.291 40.800 -0.079 0.000 1.045 79 D HN 0.615 nan 8.370 nan 0.000 0.495 80 V N 2.206 122.104 119.914 -0.027 0.000 3.241 80 V HA -0.112 4.008 4.120 -0.001 0.000 0.269 80 V C 1.778 177.902 176.094 0.050 0.000 1.151 80 V CA 1.506 63.816 62.300 0.015 0.000 1.158 80 V CB -1.036 30.810 31.823 0.038 0.000 0.764 80 V HN 0.522 nan 8.190 nan 0.000 0.508 81 S N 0.359 116.075 115.700 0.028 0.000 2.515 81 S HA 0.159 4.629 4.470 -0.001 0.000 0.231 81 S C 0.651 175.270 174.600 0.031 0.000 0.987 81 S CA 0.336 58.559 58.200 0.038 0.000 0.936 81 S CB -0.775 62.431 63.200 0.010 0.000 0.766 81 S HN 0.636 nan 8.310 nan 0.000 0.528 82 L N 1.988 123.222 121.223 0.018 0.000 2.298 82 L HA 0.438 4.777 4.340 -0.001 0.000 0.284 82 L C 0.315 177.199 176.870 0.023 0.000 1.013 82 L CA -0.757 54.089 54.840 0.010 0.000 0.824 82 L CB 1.436 43.488 42.059 -0.012 0.000 1.221 82 L HN -0.071 nan 8.230 nan 0.000 0.418 83 D N 1.273 121.693 120.400 0.034 0.000 2.158 83 D HA -0.217 4.423 4.640 -0.001 0.000 0.197 83 D C 1.740 178.052 176.300 0.021 0.000 0.995 83 D CA 1.419 55.444 54.000 0.042 0.000 0.846 83 D CB 0.347 41.171 40.800 0.040 0.000 0.941 83 D HN 0.603 nan 8.370 nan 0.000 0.456 84 E N 0.593 120.797 120.200 0.008 0.000 2.150 84 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 84 E C 1.261 177.854 176.600 -0.012 0.000 0.985 84 E CA 1.052 57.452 56.400 -0.000 0.000 0.814 84 E CB -0.018 29.679 29.700 -0.005 0.000 0.752 84 E HN 0.080 nan 8.360 nan 0.000 0.466 85 D N -0.286 120.100 120.400 -0.023 0.000 2.144 85 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 85 D C 1.675 177.951 176.300 -0.040 0.000 0.978 85 D CA 0.811 54.782 54.000 -0.048 0.000 0.833 85 D CB 0.005 40.764 40.800 -0.067 0.000 0.961 85 D HN 0.243 nan 8.370 nan 0.000 0.470 86 I N 0.636 121.197 120.570 -0.015 0.000 2.202 86 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 86 I C 2.280 178.399 176.117 0.002 0.000 1.091 86 I CA 0.915 62.211 61.300 -0.006 0.000 1.368 86 I CB -0.801 37.204 38.000 0.009 0.000 1.058 86 I HN 0.060 nan 8.210 nan 0.000 0.410 87 K N 1.262 121.667 120.400 0.008 0.000 2.032 87 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 87 K C 1.839 178.450 176.600 0.018 0.000 1.048 87 K CA 1.767 58.062 56.287 0.014 0.000 0.927 87 K CB -0.004 32.504 32.500 0.014 0.000 0.712 87 K HN 0.236 nan 8.250 nan 0.000 0.441 88 N N 1.049 119.753 118.700 0.008 0.000 2.244 88 N HA -0.147 4.592 4.740 -0.001 0.000 0.183 88 N C 1.649 177.181 175.510 0.038 0.000 1.016 88 N CA 0.707 53.767 53.050 0.017 0.000 0.866 88 N CB -0.268 38.213 38.487 -0.009 0.000 0.980 88 N HN 0.179 nan 8.380 nan 0.000 0.430 89 L N 1.814 123.041 121.223 0.007 0.000 2.017 89 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 89 L C 2.151 179.081 176.870 0.100 0.000 1.073 89 L CA 1.838 56.693 54.840 0.025 0.000 0.745 89 L CB -0.640 41.408 42.059 -0.019 0.000 0.894 89 L HN 0.034 nan 8.230 nan 0.000 0.432 90 K N -0.323 120.115 120.400 0.064 0.000 2.032 90 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 90 K C 2.177 178.821 176.600 0.074 0.000 1.048 90 K CA 1.862 58.187 56.287 0.063 0.000 0.927 90 K CB -0.122 32.400 32.500 0.036 0.000 0.712 90 K HN 0.363 nan 8.250 nan 0.000 0.441 91 K N -0.194 120.249 120.400 0.072 0.000 2.063 91 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 91 K C 2.070 178.721 176.600 0.085 0.000 1.048 91 K CA 1.760 58.086 56.287 0.066 0.000 0.928 91 K CB -0.336 32.200 32.500 0.059 0.000 0.713 91 K HN 0.163 nan 8.250 nan 0.000 0.442 92 F N 1.866 121.797 119.950 -0.032 0.000 2.095 92 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 92 F C 1.798 177.557 175.800 -0.068 0.000 1.104 92 F CA 1.438 59.405 58.000 -0.054 0.000 1.232 92 F CB -0.162 38.795 39.000 -0.070 0.000 0.987 92 F HN -0.104 nan 8.300 nan 0.000 0.475 93 L N -0.157 121.097 121.223 0.052 0.000 2.141 93 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 93 L C 2.318 179.187 176.870 -0.003 0.000 1.094 93 L CA 1.340 56.166 54.840 -0.023 0.000 0.763 93 L CB -0.804 41.337 42.059 0.136 0.000 0.908 93 L HN 0.164 nan 8.230 nan 0.000 0.437 94 E N 0.242 120.448 120.200 0.011 0.000 2.118 94 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 94 E C 2.032 178.616 176.600 -0.026 0.000 0.992 94 E CA 1.298 57.706 56.400 0.013 0.000 0.804 94 E CB 0.039 29.749 29.700 0.016 0.000 0.741 94 E HN 0.539 nan 8.360 nan 0.000 0.458 95 E N -0.018 120.123 120.200 -0.097 0.000 2.170 95 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 95 E C 1.521 178.017 176.600 -0.173 0.000 0.981 95 E CA 0.425 56.749 56.400 -0.126 0.000 0.830 95 E CB 0.178 29.790 29.700 -0.147 0.000 0.775 95 E HN 0.188 nan 8.360 nan 0.000 0.470 96 N N -1.190 117.331 118.700 -0.297 0.000 2.322 96 N HA -0.005 4.735 4.740 -0.001 0.000 0.181 96 N C 0.655 176.107 175.510 -0.096 0.000 1.088 96 N CA 0.421 53.263 53.050 -0.347 0.000 0.885 96 N CB 0.558 38.585 38.487 -0.767 0.000 1.013 96 N HN 0.215 nan 8.380 nan 0.000 0.472 97 W N -0.265 120.960 121.300 -0.124 0.000 4.853 97 W HA 0.292 4.952 4.660 -0.000 0.000 0.186 97 W C 1.394 177.881 176.519 -0.053 0.000 1.039 97 W CA 0.864 58.167 57.345 -0.071 0.000 1.894 97 W CB -0.612 28.816 29.460 -0.053 0.000 0.673 97 W HN 0.075 nan 8.180 nan 0.000 1.004 98 G N 1.244 110.158 108.800 0.191 0.000 2.189 98 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.267 98 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.267 98 G C 0.212 175.151 174.900 0.065 0.000 0.975 98 G CA 1.138 46.293 45.100 0.092 0.000 0.644 98 G HN 0.778 nan 8.290 nan 0.000 0.537 99 S N -1.707 114.035 115.700 0.070 0.000 2.565 99 S HA 0.803 5.273 4.470 -0.001 0.000 0.269 99 S C -1.356 173.221 174.600 -0.039 0.000 1.153 99 S CA -0.244 57.955 58.200 -0.001 0.000 0.835 99 S CB 2.608 65.778 63.200 -0.051 0.000 1.122 99 S HN 1.703 nan 8.310 nan 0.000 0.462 100 L N 1.016 122.199 121.223 -0.067 0.000 2.472 100 L HA 0.672 5.012 4.340 -0.001 0.000 0.260 100 L C -0.726 176.061 176.870 -0.139 0.000 0.963 100 L CA -0.247 54.537 54.840 -0.093 0.000 0.829 100 L CB 2.093 44.178 42.059 0.043 0.000 1.348 100 L HN 0.876 nan 8.230 nan 0.000 0.408 101 D N 3.535 123.828 120.400 -0.179 0.000 2.525 101 D HA 0.319 4.959 4.640 -0.001 0.000 0.248 101 D C -0.050 176.178 176.300 -0.119 0.000 1.000 101 D CA 1.102 55.010 54.000 -0.155 0.000 0.923 101 D CB 1.137 41.823 40.800 -0.190 0.000 1.101 101 D HN 0.333 nan 8.370 nan 0.000 0.493 102 I N 1.267 121.790 120.570 -0.078 0.000 2.582 102 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 102 I C -0.853 175.290 176.117 0.044 0.000 1.066 102 I CA -0.655 60.641 61.300 -0.008 0.000 1.053 102 I CB 3.017 41.043 38.000 0.042 0.000 1.241 102 I HN -0.296 nan 8.210 nan 0.000 0.421 103 I N 6.041 126.634 120.570 0.038 0.000 2.389 103 I HA 0.352 4.521 4.170 -0.001 0.000 0.288 103 I C -0.601 175.554 176.117 0.064 0.000 0.999 103 I CA -0.875 60.453 61.300 0.048 0.000 1.129 103 I CB 1.944 39.956 38.000 0.021 0.000 1.288 103 I HN 0.153 nan 8.210 nan 0.000 0.444 104 V N 5.940 125.877 119.914 0.037 0.000 2.333 104 V HA 0.157 4.277 4.120 -0.001 0.000 0.274 104 V C 0.126 176.241 176.094 0.035 0.000 1.028 104 V CA -0.481 61.819 62.300 0.000 0.000 0.851 104 V CB 0.723 32.454 31.823 -0.154 0.000 1.000 104 V HN 0.624 nan 8.190 nan 0.000 0.456 105 H N 4.326 123.383 119.070 -0.023 0.000 2.741 105 H HA 0.353 4.909 4.556 -0.001 0.000 0.282 105 H C -0.388 174.940 175.328 -0.000 0.000 1.122 105 H CA -0.058 55.982 56.048 -0.013 0.000 1.293 105 H CB 1.274 31.031 29.762 -0.007 0.000 1.415 105 H HN 0.578 nan 8.280 nan 0.000 0.472 106 S N 7.356 122.887 115.700 -0.282 0.000 2.062 106 S HA 0.371 4.840 4.470 -0.001 0.000 0.163 106 S C -0.682 173.771 174.600 -0.245 0.000 1.612 106 S CA -0.590 57.486 58.200 -0.208 0.000 1.251 106 S CB -0.693 62.453 63.200 -0.090 0.000 1.174 106 S HN 0.613 nan 8.310 nan 0.000 0.428 107 I N 2.685 123.002 120.570 -0.421 0.000 2.478 107 I HA 0.706 4.875 4.170 -0.001 0.000 0.287 107 I C -0.438 175.620 176.117 -0.099 0.000 1.042 107 I CA -0.631 60.521 61.300 -0.248 0.000 1.067 107 I CB 1.892 39.727 38.000 -0.275 0.000 1.233 107 I HN 0.484 nan 8.210 nan 0.000 0.431 108 A N 5.900 128.733 122.820 0.022 0.000 2.465 108 A HA 0.775 5.094 4.320 -0.001 0.000 0.292 108 A C -2.022 175.674 177.584 0.187 0.000 1.041 108 A CA -0.437 51.658 52.037 0.098 0.000 0.718 108 A CB 1.448 20.505 19.000 0.096 0.000 1.266 108 A HN 0.665 nan 8.150 nan 0.000 0.403 109 Y N 1.164 121.491 120.300 0.045 0.000 2.521 109 Y HA 0.668 5.217 4.550 -0.001 0.000 0.332 109 Y C -0.713 175.228 175.900 0.069 0.000 1.121 109 Y CA 0.086 58.226 58.100 0.068 0.000 1.037 109 Y CB 1.637 40.120 38.460 0.039 0.000 1.330 109 Y HN 1.465 nan 8.280 nan 0.000 0.452 110 A N 5.722 128.161 122.820 -0.635 0.000 2.539 110 A HA 0.829 5.148 4.320 -0.001 0.000 0.296 110 A C -3.149 173.826 177.584 -1.015 0.000 1.073 110 A CA -2.105 49.518 52.037 -0.690 0.000 0.700 110 A CB 1.585 20.279 19.000 -0.511 0.000 1.296 110 A HN 0.461 nan 8.150 nan 0.000 0.405 111 P HA 0.024 nan 4.420 nan 0.000 0.265 111 P C 0.620 177.803 177.300 -0.195 0.000 1.187 111 P CA 0.034 62.949 63.100 -0.307 0.000 0.766 111 P CB 0.593 32.236 31.700 -0.096 0.000 0.820 112 K N 2.674 123.077 120.400 0.006 0.000 2.209 112 K HA -0.203 4.117 4.320 -0.001 0.000 0.204 112 K C 0.803 177.489 176.600 0.143 0.000 1.048 112 K CA 1.690 58.095 56.287 0.196 0.000 0.940 112 K CB -0.342 32.247 32.500 0.148 0.000 0.729 112 K HN 0.270 nan 8.250 nan 0.000 0.451 113 E N 1.515 121.725 120.200 0.017 0.000 2.153 113 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 113 E C 1.735 178.297 176.600 -0.064 0.000 0.988 113 E CA 1.184 57.583 56.400 -0.001 0.000 0.811 113 E CB -0.050 29.643 29.700 -0.011 0.000 0.746 113 E HN 0.384 nan 8.360 nan 0.000 0.466 114 E N -0.070 119.988 120.200 -0.237 0.000 2.338 114 E HA -0.126 4.224 4.350 -0.001 0.000 0.197 114 E C 1.208 177.566 176.600 -0.403 0.000 1.007 114 E CA 0.708 56.881 56.400 -0.378 0.000 0.849 114 E CB -0.167 29.189 29.700 -0.573 0.000 0.774 114 E HN 0.410 nan 8.360 nan 0.000 0.506 115 F N 0.799 120.757 119.950 0.013 0.000 2.789 115 F HA 0.151 4.678 4.527 -0.001 0.000 0.300 115 F C 2.042 177.945 175.800 0.171 0.000 1.132 115 F CA 0.178 58.227 58.000 0.081 0.000 1.404 115 F CB 0.059 39.091 39.000 0.054 0.000 1.114 115 F HN -0.119 nan 8.300 nan 0.000 0.584 116 K N 0.326 120.861 120.400 0.224 0.000 2.062 116 K HA 0.059 4.378 4.320 -0.001 0.000 0.205 116 K C 1.789 178.548 176.600 0.265 0.000 1.051 116 K CA 1.093 57.490 56.287 0.183 0.000 0.941 116 K CB -0.340 32.219 32.500 0.098 0.000 0.719 116 K HN 0.375 nan 8.250 nan 0.000 0.440 117 G N 0.037 108.962 108.800 0.209 0.000 3.410 117 G HA2 0.433 4.392 3.960 -0.001 0.000 0.189 117 G HA3 0.433 4.392 3.960 -0.001 0.000 0.189 117 G C -0.137 174.811 174.900 0.080 0.000 1.404 117 G CA -0.024 45.175 45.100 0.166 0.000 0.898 117 G HN 0.306 nan 8.290 nan 0.000 0.650 118 G N -1.733 107.076 108.800 0.016 0.000 2.667 118 G HA2 0.431 4.391 3.960 -0.001 0.000 0.310 118 G HA3 0.431 4.391 3.960 -0.001 0.000 0.310 118 G C 0.769 175.666 174.900 -0.005 0.000 1.259 118 G CA 0.099 45.185 45.100 -0.024 0.000 1.019 118 G HN 0.430 nan 8.290 nan 0.000 0.496 119 V N 0.403 120.316 119.914 -0.002 0.000 2.453 119 V HA -0.191 3.928 4.120 -0.001 0.000 0.252 119 V C 2.660 178.751 176.094 -0.005 0.000 1.068 119 V CA 1.844 64.147 62.300 0.005 0.000 1.070 119 V CB -0.660 31.177 31.823 0.024 0.000 0.664 119 V HN 0.626 nan 8.190 nan 0.000 0.461 120 I N 0.058 120.623 120.570 -0.009 0.000 2.423 120 I HA -0.249 3.921 4.170 -0.001 0.000 0.254 120 I C 1.666 177.773 176.117 -0.018 0.000 1.151 120 I CA 1.657 62.948 61.300 -0.015 0.000 1.421 120 I CB -0.102 37.891 38.000 -0.012 0.000 1.079 120 I HN 0.386 nan 8.210 nan 0.000 0.431 121 D N 0.255 120.648 120.400 -0.012 0.000 2.339 121 D HA 0.038 4.678 4.640 -0.001 0.000 0.217 121 D C 0.512 176.799 176.300 -0.021 0.000 1.050 121 D CA 0.216 54.209 54.000 -0.011 0.000 0.856 121 D CB -0.028 40.774 40.800 0.002 0.000 0.922 121 D HN 0.268 nan 8.370 nan 0.000 0.518 122 T N 1.578 116.117 114.554 -0.025 0.000 2.908 122 T HA 0.099 4.449 4.350 -0.001 0.000 0.301 122 T C 0.869 175.557 174.700 -0.021 0.000 1.019 122 T CA -0.054 62.030 62.100 -0.025 0.000 1.152 122 T CB 0.753 69.629 68.868 0.013 0.000 0.966 122 T HN 0.070 nan 8.240 nan 0.000 0.540 123 S N 3.326 119.016 115.700 -0.016 0.000 2.601 123 S HA 0.268 4.737 4.470 -0.001 0.000 0.271 123 S C 1.337 175.949 174.600 0.020 0.000 1.305 123 S CA -1.004 57.191 58.200 -0.008 0.000 1.022 123 S CB 1.207 64.402 63.200 -0.008 0.000 0.940 123 S HN 0.768 nan 8.310 nan 0.000 0.525 124 R N 0.931 121.432 120.500 0.001 0.000 2.091 124 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 124 R C 1.570 177.922 176.300 0.087 0.000 1.136 124 R CA 2.136 58.245 56.100 0.015 0.000 0.959 124 R CB -0.412 29.877 30.300 -0.018 0.000 0.856 124 R HN 0.827 nan 8.270 nan 0.000 0.437 125 E N -0.825 119.408 120.200 0.055 0.000 2.072 125 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 125 E C 1.841 178.479 176.600 0.062 0.000 0.985 125 E CA 1.296 57.730 56.400 0.057 0.000 0.801 125 E CB -0.447 29.273 29.700 0.034 0.000 0.750 125 E HN 0.554 nan 8.360 nan 0.000 0.452 126 G N 0.215 109.040 108.800 0.042 0.000 2.418 126 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 126 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 126 G C 1.486 176.392 174.900 0.011 0.000 1.158 126 G CA 0.650 45.748 45.100 -0.003 0.000 0.771 126 G HN 0.286 nan 8.290 nan 0.000 0.545 127 F N 1.624 121.529 119.950 -0.076 0.000 2.069 127 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 127 F C 2.748 178.529 175.800 -0.032 0.000 1.113 127 F CA 2.046 60.008 58.000 -0.063 0.000 1.214 127 F CB -0.071 38.898 39.000 -0.051 0.000 0.978 127 F HN 0.036 nan 8.300 nan 0.000 0.474 128 K N 0.384 120.897 120.400 0.189 0.000 2.032 128 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 128 K C 2.088 178.677 176.600 -0.017 0.000 1.048 128 K CA 2.125 58.463 56.287 0.085 0.000 0.927 128 K CB -0.451 32.118 32.500 0.115 0.000 0.712 128 K HN 0.367 nan 8.250 nan 0.000 0.441 129 I N 1.077 121.653 120.570 0.012 0.000 2.179 129 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 129 I C 2.575 178.702 176.117 0.015 0.000 1.088 129 I CA 1.162 62.487 61.300 0.042 0.000 1.357 129 I CB -0.435 37.627 38.000 0.103 0.000 1.051 129 I HN 0.168 nan 8.210 nan 0.000 0.409 130 A N 0.808 123.582 122.820 -0.078 0.000 1.883 130 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 130 A C 2.335 179.842 177.584 -0.129 0.000 1.186 130 A CA 1.723 53.687 52.037 -0.121 0.000 0.624 130 A CB -0.464 18.397 19.000 -0.231 0.000 0.822 130 A HN 0.297 nan 8.150 nan 0.000 0.444 131 M N -0.587 118.859 119.600 -0.255 0.000 2.132 131 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 131 M C 1.797 178.081 176.300 -0.026 0.000 1.065 131 M CA 1.892 57.068 55.300 -0.207 0.000 1.122 131 M CB -1.619 30.755 32.600 -0.376 0.000 1.365 131 M HN 0.565 nan 8.290 nan 0.000 0.411 132 D N 0.832 121.231 120.400 -0.001 0.000 2.084 132 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 132 D C 1.863 178.251 176.300 0.146 0.000 0.990 132 D CA 1.282 55.336 54.000 0.090 0.000 0.826 132 D CB 0.182 41.009 40.800 0.044 0.000 0.971 132 D HN 0.136 nan 8.370 nan 0.000 0.453 133 I N 0.174 120.811 120.570 0.112 0.000 2.353 133 I HA -0.095 4.075 4.170 -0.001 0.000 0.248 133 I C 2.173 178.375 176.117 0.143 0.000 1.119 133 I CA 0.938 62.315 61.300 0.128 0.000 1.417 133 I CB -1.059 37.028 38.000 0.145 0.000 1.078 133 I HN 0.012 nan 8.210 nan 0.000 0.421 134 S N -0.305 115.468 115.700 0.121 0.000 2.503 134 S HA 0.103 4.573 4.470 -0.001 0.000 0.217 134 S C 1.837 176.542 174.600 0.174 0.000 0.999 134 S CA 0.281 58.562 58.200 0.135 0.000 0.914 134 S CB 0.583 63.834 63.200 0.085 0.000 0.782 134 S HN 0.224 nan 8.310 nan 0.000 0.520 135 V N -1.070 118.919 119.914 0.126 0.000 3.161 135 V HA 0.148 4.268 4.120 -0.001 0.000 0.221 135 V C 1.484 177.609 176.094 0.051 0.000 1.296 135 V CA 0.070 62.422 62.300 0.086 0.000 1.306 135 V CB -0.836 31.020 31.823 0.056 0.000 1.171 135 V HN 0.388 nan 8.190 nan 0.000 0.513 136 Y N 2.823 123.126 120.300 0.004 0.000 2.256 136 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 136 Y C 2.790 178.690 175.900 -0.000 0.000 1.155 136 Y CA 1.868 59.964 58.100 -0.006 0.000 1.203 136 Y CB -0.263 38.194 38.460 -0.005 0.000 0.980 136 Y HN 0.396 nan 8.280 nan 0.000 0.530 137 S N -0.231 115.454 115.700 -0.025 0.000 2.400 137 S HA -0.249 4.220 4.470 -0.001 0.000 0.232 137 S C 1.973 176.454 174.600 -0.197 0.000 1.025 137 S CA 1.383 59.556 58.200 -0.045 0.000 0.993 137 S CB -1.132 62.166 63.200 0.164 0.000 0.808 137 S HN 0.470 nan 8.310 nan 0.000 0.478 138 L N 1.644 122.651 121.223 -0.360 0.000 2.046 138 L HA 0.103 4.443 4.340 -0.001 0.000 0.208 138 L C 2.244 178.887 176.870 -0.378 0.000 1.077 138 L CA 1.516 55.992 54.840 -0.607 0.000 0.747 138 L CB -0.635 40.982 42.059 -0.737 0.000 0.896 138 L HN 0.369 nan 8.230 nan 0.000 0.432 139 I N -0.518 119.808 120.570 -0.406 0.000 2.179 139 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 139 I C 2.598 178.472 176.117 -0.404 0.000 1.088 139 I CA 1.190 62.264 61.300 -0.376 0.000 1.357 139 I CB -0.723 37.033 38.000 -0.407 0.000 1.051 139 I HN 0.360 nan 8.210 nan 0.000 0.409 140 A N 1.062 123.512 122.820 -0.618 0.000 1.877 140 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 140 A C 2.309 179.791 177.584 -0.171 0.000 1.186 140 A CA 1.472 53.293 52.037 -0.359 0.000 0.620 140 A CB -0.934 17.890 19.000 -0.293 0.000 0.822 140 A HN 0.363 nan 8.150 nan 0.000 0.443 141 L N -0.737 120.392 121.223 -0.156 0.000 2.046 141 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 141 L C 2.836 179.654 176.870 -0.087 0.000 1.077 141 L CA 1.823 56.612 54.840 -0.085 0.000 0.747 141 L CB -0.864 41.168 42.059 -0.045 0.000 0.896 141 L HN 0.369 nan 8.230 nan 0.000 0.432 142 T N -0.991 113.491 114.554 -0.120 0.000 2.708 142 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 142 T C 1.989 176.637 174.700 -0.087 0.000 1.037 142 T CA 1.430 63.470 62.100 -0.100 0.000 1.146 142 T CB -0.211 68.597 68.868 -0.101 0.000 0.865 142 T HN 0.265 nan 8.240 nan 0.000 0.435 143 R N 0.854 121.302 120.500 -0.086 0.000 2.083 143 R HA -0.153 4.186 4.340 -0.001 0.000 0.237 143 R C 2.420 178.688 176.300 -0.052 0.000 1.137 143 R CA 1.862 57.925 56.100 -0.062 0.000 0.951 143 R CB -0.203 30.070 30.300 -0.045 0.000 0.851 143 R HN 0.255 nan 8.270 nan 0.000 0.434 144 E N 0.426 120.598 120.200 -0.046 0.000 2.072 144 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 144 E C 1.779 178.364 176.600 -0.026 0.000 0.985 144 E CA 1.329 57.714 56.400 -0.025 0.000 0.801 144 E CB -0.031 29.660 29.700 -0.015 0.000 0.750 144 E HN 0.440 nan 8.360 nan 0.000 0.452 145 L N -0.014 121.188 121.223 -0.036 0.000 2.567 145 L HA 0.078 4.418 4.340 -0.001 0.000 0.225 145 L C 1.932 178.764 176.870 -0.065 0.000 1.119 145 L CA -0.199 54.623 54.840 -0.031 0.000 0.871 145 L CB -0.076 41.973 42.059 -0.017 0.000 1.036 145 L HN 0.166 nan 8.230 nan 0.000 0.459 146 L N 1.158 122.327 121.223 -0.091 0.000 2.042 146 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 146 L C -0.325 176.488 176.870 -0.095 0.000 1.076 146 L CA 2.142 56.902 54.840 -0.133 0.000 0.749 146 L CB -1.125 40.844 42.059 -0.150 0.000 0.893 146 L HN 0.113 nan 8.230 nan 0.000 0.432 147 P HA -0.186 nan 4.420 nan 0.000 0.216 147 P C 1.901 179.198 177.300 -0.006 0.000 1.150 147 P CA 1.384 64.469 63.100 -0.025 0.000 0.843 147 P CB -0.018 31.672 31.700 -0.015 0.000 0.787 148 L N -2.311 118.904 121.223 -0.013 0.000 2.362 148 L HA -0.054 4.286 4.340 -0.001 0.000 0.219 148 L C 2.202 179.060 176.870 -0.020 0.000 1.134 148 L CA 1.118 55.959 54.840 0.002 0.000 0.807 148 L CB -0.586 41.490 42.059 0.028 0.000 0.927 148 L HN 0.017 nan 8.230 nan 0.000 0.447 149 M N -1.160 118.403 119.600 -0.063 0.000 2.495 149 M HA 0.013 4.492 4.480 -0.001 0.000 0.237 149 M C 0.418 176.769 176.300 0.085 0.000 1.131 149 M CA 0.023 55.260 55.300 -0.105 0.000 1.032 149 M CB 0.190 32.518 32.600 -0.454 0.000 1.513 149 M HN -0.032 nan 8.290 nan 0.000 0.488 150 E N 0.539 120.802 120.200 0.105 0.000 2.465 150 E HA 0.148 4.498 4.350 -0.001 0.000 0.260 150 E C 1.054 177.712 176.600 0.097 0.000 0.980 150 E CA 1.491 57.979 56.400 0.146 0.000 0.927 150 E CB 0.190 29.947 29.700 0.095 0.000 0.934 150 E HN 0.447 nan 8.360 nan 0.000 0.459 151 G N 4.054 112.909 108.800 0.092 0.000 2.199 151 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 151 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 151 G C 0.223 175.148 174.900 0.041 0.000 0.982 151 G CA 0.207 45.333 45.100 0.042 0.000 0.632 151 G HN 0.450 nan 8.290 nan 0.000 0.529 152 R N 0.110 120.664 120.500 0.091 0.000 2.596 152 R HA 0.397 4.737 4.340 -0.001 0.000 0.267 152 R C -0.376 175.993 176.300 0.115 0.000 1.026 152 R CA -0.862 55.276 56.100 0.064 0.000 1.087 152 R CB 0.333 30.647 30.300 0.024 0.000 1.132 152 R HN 0.137 nan 8.270 nan 0.000 0.531 153 N N 0.957 119.690 118.700 0.055 0.000 3.034 153 N HA 0.118 4.857 4.740 -0.001 0.000 0.265 153 N C 0.039 175.604 175.510 0.092 0.000 1.166 153 N CA 0.022 53.113 53.050 0.067 0.000 1.081 153 N CB 0.987 39.477 38.487 0.004 0.000 1.378 153 N HN 0.617 nan 8.380 nan 0.000 0.520 154 G N 0.216 109.178 108.800 0.270 0.000 2.527 154 G HA2 0.500 4.459 3.960 -0.001 0.000 0.248 154 G HA3 0.500 4.459 3.960 -0.001 0.000 0.248 154 G C -0.524 174.395 174.900 0.032 0.000 1.231 154 G CA -0.323 44.806 45.100 0.048 0.000 0.838 154 G HN 0.459 nan 8.290 nan 0.000 0.570 155 A N 1.117 123.913 122.820 -0.040 0.000 2.422 155 A HA 0.739 5.059 4.320 -0.001 0.000 0.302 155 A C -0.655 176.920 177.584 -0.015 0.000 1.041 155 A CA -0.592 51.431 52.037 -0.023 0.000 0.708 155 A CB 1.252 20.223 19.000 -0.049 0.000 1.257 155 A HN 0.647 nan 8.150 nan 0.000 0.414 156 I N 1.539 122.111 120.570 0.003 0.000 2.569 156 I HA 0.634 4.803 4.170 -0.001 0.000 0.296 156 I C -0.780 175.362 176.117 0.041 0.000 1.028 156 I CA -1.135 60.175 61.300 0.017 0.000 1.082 156 I CB 2.094 40.091 38.000 -0.005 0.000 1.264 156 I HN 0.409 nan 8.210 nan 0.000 0.429 157 V N 4.737 124.691 119.914 0.067 0.000 2.638 157 V HA 0.608 4.728 4.120 -0.001 0.000 0.306 157 V C -0.578 175.576 176.094 0.100 0.000 1.052 157 V CA 0.009 62.356 62.300 0.078 0.000 0.885 157 V CB 2.271 34.150 31.823 0.094 0.000 0.999 157 V HN 0.870 nan 8.190 nan 0.000 0.424 158 T N 5.774 120.395 114.554 0.111 0.000 2.926 158 T HA 0.754 5.104 4.350 -0.001 0.000 0.289 158 T C -1.376 173.404 174.700 0.133 0.000 1.054 158 T CA -0.516 61.693 62.100 0.182 0.000 1.015 158 T CB 1.448 70.464 68.868 0.247 0.000 1.167 158 T HN 0.492 nan 8.240 nan 0.000 0.526 159 L N 2.479 123.785 121.223 0.139 0.000 2.307 159 L HA 0.698 5.038 4.340 -0.001 0.000 0.284 159 L C 0.259 177.218 176.870 0.149 0.000 1.023 159 L CA 0.122 55.029 54.840 0.112 0.000 0.810 159 L CB 1.725 43.830 42.059 0.077 0.000 1.231 159 L HN 0.676 nan 8.230 nan 0.000 0.423 160 S N 1.981 117.772 115.700 0.152 0.000 2.841 160 S HA 0.791 5.261 4.470 -0.001 0.000 0.318 160 S C -1.817 172.952 174.600 0.281 0.000 1.127 160 S CA -0.322 57.998 58.200 0.201 0.000 0.883 160 S CB 1.167 64.453 63.200 0.143 0.000 1.271 160 S HN 0.437 nan 8.310 nan 0.000 0.567 161 Y N -0.053 120.330 120.300 0.138 0.000 2.592 161 Y HA 0.368 4.918 4.550 -0.001 0.000 0.334 161 Y C -0.147 175.852 175.900 0.164 0.000 1.136 161 Y CA -0.942 57.219 58.100 0.102 0.000 1.042 161 Y CB 0.503 38.942 38.460 -0.035 0.000 1.325 161 Y HN 0.742 nan 8.280 nan 0.000 0.457 162 Y N 3.214 123.004 120.300 -0.850 0.000 2.365 162 Y HA -0.063 4.486 4.550 -0.001 0.000 0.287 162 Y C 1.995 177.597 175.900 -0.495 0.000 1.162 162 Y CA 2.307 60.076 58.100 -0.552 0.000 1.260 162 Y CB -0.469 37.708 38.460 -0.472 0.000 0.976 162 Y HN 0.873 nan 8.280 nan 0.000 0.548 163 G N -0.734 107.604 108.800 -0.770 0.000 2.501 163 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 163 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 163 G C 1.796 176.740 174.900 0.073 0.000 1.114 163 G CA 0.736 45.733 45.100 -0.172 0.000 0.757 163 G HN 0.559 nan 8.290 nan 0.000 0.559 164 A N 0.384 123.236 122.820 0.053 0.000 2.014 164 A HA 0.101 4.421 4.320 -0.001 0.000 0.218 164 A C 2.115 179.698 177.584 -0.001 0.000 1.163 164 A CA 1.648 53.737 52.037 0.087 0.000 0.652 164 A CB -0.094 18.972 19.000 0.111 0.000 0.808 164 A HN 0.458 nan 8.150 nan 0.000 0.449 165 E N -1.269 118.853 120.200 -0.129 0.000 2.290 165 E HA 0.096 4.446 4.350 -0.001 0.000 0.197 165 E C -0.079 176.369 176.600 -0.253 0.000 0.948 165 E CA 0.338 56.633 56.400 -0.175 0.000 0.895 165 E CB 0.362 29.931 29.700 -0.219 0.000 0.865 165 E HN 0.202 nan 8.360 nan 0.000 0.486 166 K N 0.601 120.772 120.400 -0.382 0.000 2.466 166 K HA 0.388 4.708 4.320 -0.001 0.000 0.260 166 K C -0.776 175.739 176.600 -0.143 0.000 1.011 166 K CA -0.904 55.207 56.287 -0.293 0.000 0.871 166 K CB 2.235 34.455 32.500 -0.467 0.000 1.404 166 K HN -0.199 nan 8.250 nan 0.000 0.450 167 V N 1.883 121.767 119.914 -0.050 0.000 2.427 167 V HA 0.135 4.254 4.120 -0.001 0.000 0.268 167 V C -0.123 176.009 176.094 0.064 0.000 1.046 167 V CA -0.554 61.761 62.300 0.025 0.000 0.970 167 V CB 0.878 32.715 31.823 0.024 0.000 1.001 167 V HN 0.326 nan 8.190 nan 0.000 0.476 168 V N 8.512 128.504 119.914 0.130 0.000 2.293 168 V HA 0.300 4.420 4.120 -0.001 0.000 0.275 168 V C -2.167 174.051 176.094 0.206 0.000 1.021 168 V CA -1.950 60.462 62.300 0.187 0.000 0.815 168 V CB 1.427 33.400 31.823 0.251 0.000 1.025 168 V HN 0.738 nan 8.190 nan 0.000 0.448 169 P HA 0.044 nan 4.420 nan 0.000 0.263 169 P C 0.546 177.915 177.300 0.114 0.000 1.175 169 P CA 0.748 63.851 63.100 0.005 0.000 0.761 169 P CB 0.114 31.782 31.700 -0.053 0.000 0.794 170 H N -0.340 118.851 119.070 0.202 0.000 4.339 170 H HA -0.250 4.305 4.556 -0.001 0.000 0.128 170 H C 1.076 176.650 175.328 0.410 0.000 0.719 170 H CA 1.574 57.776 56.048 0.256 0.000 1.252 170 H CB -1.883 28.001 29.762 0.202 0.000 0.741 170 H HN 0.521 nan 8.280 nan 0.000 0.528 171 Y N 2.458 122.960 120.300 0.335 0.000 2.242 171 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 171 Y C 1.507 177.640 175.900 0.388 0.000 1.137 171 Y CA 1.897 60.223 58.100 0.376 0.000 1.181 171 Y CB 0.160 38.822 38.460 0.336 0.000 0.989 171 Y HN 0.345 nan 8.280 nan 0.000 0.527 172 N N -0.993 117.868 118.700 0.267 0.000 1.241 172 N HA -0.356 4.384 4.740 -0.001 0.000 0.135 172 N C 1.212 176.723 175.510 0.002 0.000 0.723 172 N CA 1.936 55.043 53.050 0.095 0.000 0.950 172 N CB -1.602 36.908 38.487 0.040 0.000 1.215 172 N HN 0.259 nan 8.380 nan 0.000 0.520 173 V N 0.343 120.192 119.914 -0.108 0.000 2.568 173 V HA -0.182 3.938 4.120 -0.001 0.000 0.253 173 V C 2.326 178.332 176.094 -0.148 0.000 1.072 173 V CA 2.604 64.841 62.300 -0.105 0.000 1.084 173 V CB -0.412 31.322 31.823 -0.149 0.000 0.676 173 V HN 0.512 nan 8.190 nan 0.000 0.469 174 M N 0.706 120.155 119.600 -0.251 0.000 2.296 174 M HA 0.097 4.576 4.480 -0.001 0.000 0.265 174 M C 1.881 178.079 176.300 -0.170 0.000 1.064 174 M CA 1.789 56.872 55.300 -0.362 0.000 1.109 174 M CB -0.992 31.151 32.600 -0.762 0.000 1.396 174 M HN 0.319 nan 8.290 nan 0.000 0.430 175 G N -0.297 108.515 108.800 0.019 0.000 2.421 175 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.217 175 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.217 175 G C 1.521 176.529 174.900 0.180 0.000 1.143 175 G CA 0.836 46.145 45.100 0.348 0.000 0.784 175 G HN 0.517 nan 8.290 nan 0.000 0.541 176 I N 1.369 122.000 120.570 0.102 0.000 2.163 176 I HA -0.138 4.032 4.170 -0.001 0.000 0.240 176 I C 3.303 179.451 176.117 0.051 0.000 1.081 176 I CA 0.989 62.341 61.300 0.087 0.000 1.353 176 I CB -0.281 37.788 38.000 0.115 0.000 1.054 176 I HN 0.218 nan 8.210 nan 0.000 0.407 177 A N 0.838 123.656 122.820 -0.004 0.000 1.883 177 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 177 A C 2.284 179.914 177.584 0.076 0.000 1.186 177 A CA 1.648 53.679 52.037 -0.010 0.000 0.624 177 A CB -0.389 18.584 19.000 -0.046 0.000 0.822 177 A HN 0.224 nan 8.150 nan 0.000 0.444 178 K N -0.166 120.321 120.400 0.144 0.000 2.148 178 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 178 K C 2.211 178.897 176.600 0.144 0.000 1.050 178 K CA 1.201 57.602 56.287 0.190 0.000 0.942 178 K CB -0.777 31.910 32.500 0.313 0.000 0.724 178 K HN 0.469 nan 8.250 nan 0.000 0.446 179 A N 1.577 124.473 122.820 0.126 0.000 1.898 179 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 179 A C 2.436 180.075 177.584 0.092 0.000 1.181 179 A CA 1.963 54.060 52.037 0.100 0.000 0.620 179 A CB -0.590 18.463 19.000 0.089 0.000 0.819 179 A HN 0.276 nan 8.150 nan 0.000 0.442 180 A N -0.491 122.379 122.820 0.082 0.000 1.902 180 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 180 A C 2.136 179.767 177.584 0.077 0.000 1.181 180 A CA 1.763 53.843 52.037 0.072 0.000 0.623 180 A CB -0.653 18.375 19.000 0.047 0.000 0.818 180 A HN 0.644 nan 8.150 nan 0.000 0.443 181 L N 0.142 121.415 121.223 0.084 0.000 2.012 181 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 181 L C 2.252 179.174 176.870 0.087 0.000 1.073 181 L CA 2.503 57.394 54.840 0.086 0.000 0.748 181 L CB -0.585 41.544 42.059 0.116 0.000 0.891 181 L HN 0.539 nan 8.230 nan 0.000 0.431 182 E N -1.491 118.766 120.200 0.094 0.000 2.106 182 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 182 E C 2.264 178.921 176.600 0.096 0.000 0.984 182 E CA 1.177 57.628 56.400 0.085 0.000 0.806 182 E CB -0.200 29.546 29.700 0.077 0.000 0.750 182 E HN 0.501 nan 8.360 nan 0.000 0.458 183 S N 0.044 115.814 115.700 0.118 0.000 2.368 183 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 183 S C 2.067 176.815 174.600 0.247 0.000 1.030 183 S CA 1.669 59.977 58.200 0.181 0.000 0.999 183 S CB -0.295 63.016 63.200 0.185 0.000 0.844 183 S HN 0.227 nan 8.310 nan 0.000 0.459 184 T N 1.698 116.348 114.554 0.161 0.000 2.720 184 T HA -0.089 4.261 4.350 -0.001 0.000 0.268 184 T C 1.819 176.599 174.700 0.132 0.000 1.037 184 T CA 1.523 63.704 62.100 0.134 0.000 1.144 184 T CB -0.576 68.323 68.868 0.051 0.000 0.864 184 T HN 0.260 nan 8.240 nan 0.000 0.444 185 V N 1.456 121.426 119.914 0.092 0.000 2.287 185 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 185 V C 2.658 178.800 176.094 0.081 0.000 1.053 185 V CA 1.756 64.098 62.300 0.070 0.000 1.027 185 V CB -0.564 31.292 31.823 0.054 0.000 0.646 185 V HN 0.411 nan 8.190 nan 0.000 0.447 186 R N -1.369 119.178 120.500 0.078 0.000 2.070 186 R HA -0.180 4.160 4.340 -0.001 0.000 0.233 186 R C 2.328 178.624 176.300 -0.007 0.000 1.137 186 R CA 2.164 58.268 56.100 0.006 0.000 0.945 186 R CB -0.548 29.711 30.300 -0.068 0.000 0.845 186 R HN 0.521 nan 8.270 nan 0.000 0.430 187 Y N 0.951 121.286 120.300 0.058 0.000 2.181 187 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 187 Y C 2.289 178.268 175.900 0.131 0.000 1.146 187 Y CA 1.198 59.348 58.100 0.083 0.000 1.164 187 Y CB -0.267 38.224 38.460 0.052 0.000 0.982 187 Y HN 0.007 nan 8.280 nan 0.000 0.515 188 L N -1.007 120.352 121.223 0.228 0.000 2.083 188 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 188 L C 2.670 179.618 176.870 0.131 0.000 1.083 188 L CA 0.958 55.887 54.840 0.149 0.000 0.752 188 L CB -0.811 41.294 42.059 0.076 0.000 0.899 188 L HN 0.243 nan 8.230 nan 0.000 0.433 189 A N -0.423 122.465 122.820 0.115 0.000 1.908 189 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 189 A C 2.194 179.844 177.584 0.109 0.000 1.181 189 A CA 1.846 53.938 52.037 0.092 0.000 0.627 189 A CB -0.967 18.074 19.000 0.068 0.000 0.818 189 A HN 0.493 nan 8.150 nan 0.000 0.445 190 Y N 1.203 121.509 120.300 0.010 0.000 2.165 190 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 190 Y C 1.907 177.835 175.900 0.047 0.000 1.155 190 Y CA 2.137 60.242 58.100 0.008 0.000 1.164 190 Y CB -0.182 38.264 38.460 -0.023 0.000 0.978 190 Y HN 0.368 nan 8.280 nan 0.000 0.513 191 D N 0.388 120.861 120.400 0.121 0.000 2.097 191 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 191 D C 2.106 178.444 176.300 0.063 0.000 0.989 191 D CA 2.169 56.207 54.000 0.063 0.000 0.827 191 D CB -0.479 40.412 40.800 0.152 0.000 0.966 191 D HN 0.688 nan 8.370 nan 0.000 0.456 192 I N -2.210 118.418 120.570 0.097 0.000 3.603 192 I HA 0.240 4.409 4.170 -0.001 0.000 0.297 192 I C 2.086 178.259 176.117 0.095 0.000 1.269 192 I CA 0.202 61.606 61.300 0.173 0.000 1.361 192 I CB -0.001 38.106 38.000 0.178 0.000 1.063 192 I HN -0.208 nan 8.210 nan 0.000 0.448 193 A N 3.648 126.464 122.820 -0.007 0.000 1.940 193 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 193 A C 2.387 179.885 177.584 -0.143 0.000 1.176 193 A CA 2.201 54.196 52.037 -0.071 0.000 0.631 193 A CB -0.681 18.267 19.000 -0.086 0.000 0.814 193 A HN 0.702 nan 8.150 nan 0.000 0.446 194 K N -1.167 119.116 120.400 -0.195 0.000 2.555 194 K HA -0.095 4.225 4.320 -0.001 0.000 0.193 194 K C 0.558 176.876 176.600 -0.470 0.000 1.032 194 K CA 1.507 57.608 56.287 -0.310 0.000 1.004 194 K CB -0.372 31.919 32.500 -0.349 0.000 0.804 194 K HN 0.649 nan 8.250 nan 0.000 0.496 195 H N -0.289 118.656 119.070 -0.209 0.000 2.652 195 H HA 0.218 4.774 4.556 -0.001 0.000 0.274 195 H C 0.726 175.656 175.328 -0.664 0.000 1.021 195 H CA 0.356 56.207 56.048 -0.329 0.000 1.187 195 H CB 1.372 31.016 29.762 -0.198 0.000 1.505 195 H HN 0.482 nan 8.280 nan 0.000 0.530 196 G N 0.845 109.413 108.800 -0.387 0.000 2.136 196 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.242 196 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.242 196 G C -0.347 174.378 174.900 -0.291 0.000 0.989 196 G CA -0.147 44.759 45.100 -0.324 0.000 0.682 196 G HN 0.436 nan 8.290 nan 0.000 0.522 197 H N -0.374 118.707 119.070 0.019 0.000 2.651 197 H HA 0.749 5.304 4.556 -0.001 0.000 0.353 197 H C 0.662 175.988 175.328 -0.003 0.000 1.178 197 H CA -0.408 55.643 56.048 0.004 0.000 1.224 197 H CB 1.124 30.892 29.762 0.010 0.000 1.702 197 H HN 0.378 nan 8.280 nan 0.000 0.550 198 R N 0.546 121.122 120.500 0.127 0.000 2.807 198 R HA 0.671 5.011 4.340 -0.001 0.000 0.276 198 R C -0.782 175.545 176.300 0.046 0.000 0.979 198 R CA -0.870 55.265 56.100 0.058 0.000 0.928 198 R CB 2.712 33.023 30.300 0.018 0.000 1.191 198 R HN 0.551 nan 8.270 nan 0.000 0.471 199 I N 1.117 121.710 120.570 0.038 0.000 2.644 199 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 199 I C -1.667 174.469 176.117 0.033 0.000 1.180 199 I CA -0.572 60.746 61.300 0.031 0.000 1.040 199 I CB 1.981 39.999 38.000 0.030 0.000 1.255 199 I HN 0.644 nan 8.210 nan 0.000 0.422 200 N N 4.834 123.554 118.700 0.034 0.000 2.647 200 N HA 0.754 5.494 4.740 -0.001 0.000 0.266 200 N C -1.452 174.086 175.510 0.047 0.000 1.373 200 N CA -0.632 52.442 53.050 0.039 0.000 0.807 200 N CB 2.311 40.822 38.487 0.040 0.000 1.513 200 N HN 0.616 nan 8.380 nan 0.000 0.505 201 A N 0.705 123.549 122.820 0.041 0.000 2.350 201 A HA 0.707 5.026 4.320 -0.001 0.000 0.324 201 A C -0.496 177.104 177.584 0.027 0.000 1.118 201 A CA -0.583 51.481 52.037 0.045 0.000 0.783 201 A CB 0.577 19.603 19.000 0.042 0.000 1.236 201 A HN 0.589 nan 8.150 nan 0.000 0.457 202 I N 1.924 122.520 120.570 0.043 0.000 2.312 202 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 202 I C 0.650 176.784 176.117 0.029 0.000 1.008 202 I CA -0.126 61.193 61.300 0.031 0.000 1.226 202 I CB 1.772 39.808 38.000 0.060 0.000 1.371 202 I HN 0.565 nan 8.210 nan 0.000 0.468 203 S N 6.334 122.008 115.700 -0.043 0.000 2.485 203 S HA 0.528 4.997 4.470 -0.001 0.000 0.312 203 S C 0.155 174.820 174.600 0.108 0.000 1.102 203 S CA -0.669 57.534 58.200 0.005 0.000 1.066 203 S CB -0.093 62.994 63.200 -0.187 0.000 1.102 203 S HN 0.644 nan 8.310 nan 0.000 0.519 204 A N 4.176 127.094 122.820 0.163 0.000 2.327 204 A HA 0.715 5.034 4.320 -0.001 0.000 0.283 204 A C 0.914 178.644 177.584 0.243 0.000 1.127 204 A CA -0.241 51.894 52.037 0.164 0.000 0.810 204 A CB 0.273 19.344 19.000 0.118 0.000 1.066 204 A HN 0.884 nan 8.150 nan 0.000 0.492 205 G N 0.957 109.868 108.800 0.185 0.000 2.651 205 G HA2 0.490 4.450 3.960 -0.001 0.000 0.260 205 G HA3 0.490 4.450 3.960 -0.001 0.000 0.260 205 G C -2.666 172.270 174.900 0.060 0.000 1.216 205 G CA -1.145 44.054 45.100 0.165 0.000 0.913 205 G HN 0.546 nan 8.290 nan 0.000 0.535 206 P HA 0.280 nan 4.420 nan 0.000 0.268 206 P C -0.606 176.727 177.300 0.055 0.000 1.205 206 P CA -0.137 62.925 63.100 -0.064 0.000 0.771 206 P CB 1.118 32.712 31.700 -0.177 0.000 0.858 207 V N 3.216 123.218 119.914 0.147 0.000 2.760 207 V HA 0.280 4.399 4.120 -0.001 0.000 0.309 207 V C 0.174 176.407 176.094 0.233 0.000 1.077 207 V CA -0.883 61.509 62.300 0.155 0.000 0.910 207 V CB 2.205 34.073 31.823 0.075 0.000 1.008 207 V HN 0.399 nan 8.190 nan 0.000 0.424 208 K N 3.431 123.973 120.400 0.237 0.000 2.237 208 K HA 0.315 4.635 4.320 -0.001 0.000 0.283 208 K C 0.166 176.706 176.600 -0.101 0.000 1.080 208 K CA 0.021 56.344 56.287 0.059 0.000 0.965 208 K CB 0.028 32.635 32.500 0.178 0.000 1.098 208 K HN 0.973 nan 8.250 nan 0.000 0.434 209 T N 0.335 114.752 114.554 -0.229 0.000 2.940 209 T HA 0.162 4.512 4.350 -0.001 0.000 0.288 209 T C 0.949 175.523 174.700 -0.211 0.000 1.045 209 T CA -1.085 60.918 62.100 -0.163 0.000 1.018 209 T CB 1.133 69.935 68.868 -0.110 0.000 1.151 209 T HN 0.361 nan 8.240 nan 0.000 0.529 210 L N 1.393 122.533 121.223 -0.139 0.000 2.042 210 L HA 0.092 4.431 4.340 -0.001 0.000 0.210 210 L C 2.672 179.462 176.870 -0.134 0.000 1.076 210 L CA 2.576 57.341 54.840 -0.124 0.000 0.749 210 L CB -1.507 40.504 42.059 -0.079 0.000 0.893 210 L HN 0.917 nan 8.230 nan 0.000 0.432 211 A N -0.334 122.418 122.820 -0.113 0.000 1.933 211 A HA 0.240 4.560 4.320 -0.001 0.000 0.218 211 A C 1.596 179.069 177.584 -0.184 0.000 1.175 211 A CA 1.115 53.098 52.037 -0.090 0.000 0.628 211 A CB -1.050 17.928 19.000 -0.037 0.000 0.814 211 A HN 0.595 nan 8.150 nan 0.000 0.444 217 G N 1.677 110.454 108.800 -0.038 0.000 2.148 217 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 217 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 217 G C 0.739 175.680 174.900 0.069 0.000 0.981 217 G CA 0.790 45.889 45.100 -0.001 0.000 0.670 217 G HN 0.784 nan 8.290 nan 0.000 0.528 218 F N 1.028 120.968 119.950 -0.016 0.000 2.091 218 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 218 F C 2.368 178.178 175.800 0.017 0.000 1.103 218 F CA 2.653 60.641 58.000 -0.019 0.000 1.228 218 F CB -0.409 38.564 39.000 -0.045 0.000 0.984 218 F HN 0.394 nan 8.300 nan 0.000 0.477 219 H N 0.126 119.188 119.070 -0.015 0.000 2.319 219 H HA -0.190 4.366 4.556 -0.001 0.000 0.297 219 H C 2.046 177.282 175.328 -0.152 0.000 1.097 219 H CA 2.654 58.650 56.048 -0.087 0.000 1.285 219 H CB -0.592 29.184 29.762 0.024 0.000 1.368 219 H HN 0.391 nan 8.280 nan 0.000 0.495 220 L N -0.641 120.444 121.223 -0.229 0.000 2.093 220 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 220 L C 2.509 179.261 176.870 -0.198 0.000 1.085 220 L CA 0.877 55.578 54.840 -0.232 0.000 0.755 220 L CB -0.444 41.581 42.059 -0.058 0.000 0.904 220 L HN 0.307 nan 8.230 nan 0.000 0.435 221 L N -0.328 120.773 121.223 -0.204 0.000 2.012 221 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 221 L C 2.507 179.199 176.870 -0.296 0.000 1.073 221 L CA 1.888 56.616 54.840 -0.186 0.000 0.748 221 L CB -0.460 41.490 42.059 -0.183 0.000 0.891 221 L HN 0.199 nan 8.230 nan 0.000 0.431 222 M N -0.130 119.135 119.600 -0.558 0.000 2.080 222 M HA -0.236 4.244 4.480 -0.001 0.000 0.260 222 M C 2.271 178.391 176.300 -0.300 0.000 1.068 222 M CA 2.208 57.196 55.300 -0.520 0.000 1.109 222 M CB -0.629 31.535 32.600 -0.726 0.000 1.342 222 M HN 0.500 nan 8.290 nan 0.000 0.405 223 E N -1.679 118.325 120.200 -0.327 0.000 2.058 223 E HA -0.313 4.036 4.350 -0.001 0.000 0.194 223 E C 2.060 178.601 176.600 -0.098 0.000 0.997 223 E CA 1.793 58.058 56.400 -0.225 0.000 0.801 223 E CB -0.307 29.193 29.700 -0.332 0.000 0.746 223 E HN 0.757 nan 8.360 nan 0.000 0.450 224 H N -0.275 118.705 119.070 -0.149 0.000 2.357 224 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 224 H C 1.982 177.311 175.328 0.001 0.000 1.082 224 H CA 2.338 58.357 56.048 -0.050 0.000 1.342 224 H CB -0.303 29.447 29.762 -0.019 0.000 1.389 224 H HN 0.086 nan 8.280 nan 0.000 0.511 225 T N -0.789 113.703 114.554 -0.103 0.000 2.708 225 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 225 T C 1.964 176.613 174.700 -0.084 0.000 1.037 225 T CA 1.867 63.833 62.100 -0.225 0.000 1.146 225 T CB -0.566 68.056 68.868 -0.410 0.000 0.865 225 T HN 0.440 nan 8.240 nan 0.000 0.435 226 T N 1.762 116.262 114.554 -0.089 0.000 2.746 226 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 226 T C 2.027 176.712 174.700 -0.025 0.000 1.039 226 T CA 1.076 63.154 62.100 -0.036 0.000 1.142 226 T CB -0.156 68.685 68.868 -0.045 0.000 0.866 226 T HN 0.405 nan 8.240 nan 0.000 0.444 227 K N 0.283 120.645 120.400 -0.064 0.000 2.097 227 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 227 K C 2.201 178.752 176.600 -0.082 0.000 1.050 227 K CA 0.874 57.120 56.287 -0.067 0.000 0.938 227 K CB -0.106 32.347 32.500 -0.079 0.000 0.718 227 K HN 0.182 nan 8.250 nan 0.000 0.442 228 V N 1.833 121.682 119.914 -0.107 0.000 2.599 228 V HA -0.120 4.000 4.120 -0.001 0.000 0.245 228 V C 0.598 176.659 176.094 -0.055 0.000 1.046 228 V CA 0.528 62.762 62.300 -0.109 0.000 1.065 228 V CB -0.677 31.050 31.823 -0.161 0.000 0.703 228 V HN 0.473 nan 8.190 nan 0.000 0.464 229 N N 2.103 120.857 118.700 0.089 0.000 2.441 229 N HA 0.031 4.770 4.740 -0.001 0.000 0.251 229 N C -1.533 173.958 175.510 -0.032 0.000 1.242 229 N CA -1.083 52.009 53.050 0.069 0.000 0.898 229 N CB 0.000 38.615 38.487 0.214 0.000 1.100 229 N HN 0.018 nan 8.380 nan 0.000 0.443 230 P HA -0.115 nan 4.420 nan 0.000 0.223 230 P C 0.332 177.429 177.300 -0.339 0.000 1.144 230 P CA 1.191 64.127 63.100 -0.273 0.000 0.783 230 P CB -0.068 31.389 31.700 -0.404 0.000 0.771 231 F N -0.395 119.546 119.950 -0.014 0.000 2.754 231 F HA 0.340 4.866 4.527 -0.001 0.000 0.297 231 F C 1.849 177.646 175.800 -0.005 0.000 1.122 231 F CA 0.747 58.744 58.000 -0.005 0.000 1.400 231 F CB -0.869 38.134 39.000 0.006 0.000 1.117 231 F HN -0.002 nan 8.300 nan 0.000 0.587 232 G N 1.649 110.525 108.800 0.125 0.000 2.249 232 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.273 232 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.273 232 G C 0.051 174.999 174.900 0.080 0.000 1.036 232 G CA 0.679 45.822 45.100 0.071 0.000 0.824 232 G HN 0.528 nan 8.290 nan 0.000 0.504 233 K N -1.309 119.153 120.400 0.103 0.000 2.568 233 K HA 0.707 5.027 4.320 -0.001 0.000 0.273 233 K C -3.341 173.293 176.600 0.057 0.000 0.951 233 K CA -2.172 54.156 56.287 0.067 0.000 0.854 233 K CB 2.854 35.390 32.500 0.059 0.000 1.424 233 K HN -0.003 nan 8.250 nan 0.000 0.427 234 P HA 0.173 nan 4.420 nan 0.000 0.276 234 P C 0.117 177.435 177.300 0.031 0.000 1.252 234 P CA -0.588 62.527 63.100 0.024 0.000 0.802 234 P CB 0.533 32.240 31.700 0.013 0.000 1.035 235 I N -1.370 119.223 120.570 0.038 0.000 3.079 235 I HA 0.476 4.646 4.170 -0.001 0.000 0.295 235 I C 0.440 176.581 176.117 0.039 0.000 1.094 235 I CA -0.315 61.008 61.300 0.037 0.000 1.295 235 I CB 0.293 38.326 38.000 0.055 0.000 1.443 235 I HN 0.365 nan 8.210 nan 0.000 0.607 236 T N 0.551 115.128 114.554 0.038 0.000 2.942 236 T HA 0.464 4.814 4.350 -0.001 0.000 0.289 236 T C 1.072 175.806 174.700 0.056 0.000 1.044 236 T CA -0.378 61.751 62.100 0.047 0.000 1.023 236 T CB 1.532 70.426 68.868 0.043 0.000 1.123 236 T HN 0.780 nan 8.240 nan 0.000 0.512 237 I N -1.549 119.063 120.570 0.070 0.000 2.493 237 I HA -0.001 4.168 4.170 -0.001 0.000 0.254 237 I C 1.813 177.970 176.117 0.066 0.000 1.160 237 I CA 1.137 62.483 61.300 0.076 0.000 1.445 237 I CB -0.614 37.452 38.000 0.110 0.000 1.086 237 I HN 0.515 nan 8.210 nan 0.000 0.433 238 E N 1.831 122.072 120.200 0.068 0.000 2.106 238 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 238 E C 1.768 178.395 176.600 0.045 0.000 0.984 238 E CA 1.353 57.786 56.400 0.056 0.000 0.806 238 E CB -0.237 29.498 29.700 0.058 0.000 0.750 238 E HN 0.531 nan 8.360 nan 0.000 0.458 239 D N -0.150 120.274 120.400 0.040 0.000 2.123 239 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 239 D C 1.962 178.292 176.300 0.051 0.000 0.992 239 D CA 0.965 54.987 54.000 0.036 0.000 0.833 239 D CB -0.249 40.569 40.800 0.029 0.000 0.954 239 D HN 0.058 nan 8.370 nan 0.000 0.455 240 V N 1.052 120.997 119.914 0.053 0.000 2.343 240 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 240 V C 2.583 178.710 176.094 0.054 0.000 1.051 240 V CA 2.005 64.338 62.300 0.055 0.000 1.036 240 V CB -1.042 30.808 31.823 0.045 0.000 0.654 240 V HN 0.234 nan 8.190 nan 0.000 0.451 241 G N -0.138 108.685 108.800 0.038 0.000 2.446 241 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 241 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 241 G C 1.237 176.206 174.900 0.115 0.000 1.168 241 G CA 1.090 46.212 45.100 0.037 0.000 0.771 241 G HN 0.506 nan 8.290 nan 0.000 0.551 242 D N 0.173 120.627 120.400 0.090 0.000 2.144 242 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 242 D C 2.704 179.077 176.300 0.122 0.000 0.984 242 D CA 1.381 55.434 54.000 0.089 0.000 0.834 242 D CB -0.537 40.294 40.800 0.053 0.000 0.955 242 D HN 0.236 nan 8.370 nan 0.000 0.465 243 T N 0.681 115.310 114.554 0.125 0.000 2.777 243 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 243 T C 2.052 176.883 174.700 0.220 0.000 1.040 243 T CA 1.345 63.547 62.100 0.171 0.000 1.141 243 T CB -0.229 68.718 68.868 0.132 0.000 0.868 243 T HN 0.188 nan 8.240 nan 0.000 0.444 244 A N 1.093 124.032 122.820 0.199 0.000 1.933 244 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 244 A C 2.573 180.350 177.584 0.323 0.000 1.175 244 A CA 1.313 53.507 52.037 0.260 0.000 0.628 244 A CB -1.067 18.067 19.000 0.223 0.000 0.814 244 A HN 0.344 nan 8.150 nan 0.000 0.444 245 V N -0.956 119.135 119.914 0.295 0.000 2.255 245 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 245 V C 2.279 178.329 176.094 -0.073 0.000 1.051 245 V CA 2.342 64.638 62.300 -0.007 0.000 1.018 245 V CB -1.042 30.758 31.823 -0.038 0.000 0.641 245 V HN 0.666 nan 8.190 nan 0.000 0.445 246 F N 0.502 120.402 119.950 -0.084 0.000 2.065 246 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 246 F C 2.062 177.851 175.800 -0.019 0.000 1.112 246 F CA 1.892 59.850 58.000 -0.069 0.000 1.212 246 F CB -0.442 38.572 39.000 0.023 0.000 0.975 246 F HN 0.029 nan 8.300 nan 0.000 0.476 247 L N -0.687 120.446 121.223 -0.150 0.000 2.201 247 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 247 L C 1.975 178.720 176.870 -0.209 0.000 1.105 247 L CA 0.827 55.525 54.840 -0.235 0.000 0.775 247 L CB -0.667 41.408 42.059 0.027 0.000 0.913 247 L HN 0.275 nan 8.230 nan 0.000 0.440 248 C N -0.712 118.493 119.300 -0.158 0.000 2.754 248 C HA 0.146 4.606 4.460 -0.001 0.000 0.276 248 C C 1.587 176.419 174.990 -0.264 0.000 1.264 248 C CA -0.496 58.420 59.018 -0.169 0.000 1.700 248 C CB -1.415 26.258 27.740 -0.111 0.000 1.885 248 C HN 0.500 nan 8.230 nan 0.000 0.607 249 S N 0.088 115.599 115.700 -0.315 0.000 2.722 249 S HA 0.346 4.816 4.470 -0.001 0.000 0.292 249 S C 0.270 174.746 174.600 -0.206 0.000 1.135 249 S CA -0.282 57.734 58.200 -0.307 0.000 1.003 249 S CB 0.920 63.873 63.200 -0.412 0.000 1.067 249 S HN 0.228 nan 8.310 nan 0.000 0.546 250 D N -0.108 120.228 120.400 -0.106 0.000 2.348 250 D HA 0.014 4.653 4.640 -0.001 0.000 0.216 250 D C 0.804 177.192 176.300 0.148 0.000 0.970 250 D CA 0.573 54.578 54.000 0.008 0.000 0.889 250 D CB -0.198 40.624 40.800 0.036 0.000 0.912 250 D HN 0.631 nan 8.370 nan 0.000 0.524 251 W N 1.490 122.711 121.300 -0.132 0.000 2.392 251 W HA 0.071 4.731 4.660 -0.000 0.000 0.279 251 W C 1.916 178.336 176.519 -0.166 0.000 1.225 251 W CA 0.184 57.495 57.345 -0.057 0.000 1.233 251 W CB -0.712 28.821 29.460 0.121 0.000 1.122 251 W HN -0.071 nan 8.180 nan 0.000 0.561 252 A N 1.050 123.722 122.820 -0.246 0.000 2.462 252 A HA 0.119 4.438 4.320 -0.001 0.000 0.261 252 A C 1.934 179.437 177.584 -0.135 0.000 1.323 252 A CA -0.137 51.676 52.037 -0.372 0.000 0.913 252 A CB -0.889 17.627 19.000 -0.806 0.000 1.028 252 A HN 0.375 nan 8.150 nan 0.000 0.511 253 R N -1.043 119.426 120.500 -0.052 0.000 2.200 253 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 253 R C 1.206 177.498 176.300 -0.014 0.000 1.127 253 R CA 1.545 57.629 56.100 -0.027 0.000 0.989 253 R CB -0.371 29.926 30.300 -0.005 0.000 0.869 253 R HN 0.341 nan 8.270 nan 0.000 0.459 254 A N 1.127 123.948 122.820 0.002 0.000 2.423 254 A HA 0.342 4.662 4.320 -0.001 0.000 0.246 254 A C 0.489 178.087 177.584 0.024 0.000 1.278 254 A CA -0.394 51.652 52.037 0.015 0.000 0.903 254 A CB 0.289 19.305 19.000 0.026 0.000 0.997 254 A HN 0.202 nan 8.150 nan 0.000 0.510 255 I N 0.225 120.801 120.570 0.011 0.000 2.382 255 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 255 I C -0.189 175.935 176.117 0.012 0.000 1.007 255 I CA -0.176 61.140 61.300 0.027 0.000 1.142 255 I CB 1.961 39.991 38.000 0.050 0.000 1.289 255 I HN 0.032 nan 8.210 nan 0.000 0.453 256 T N 3.290 117.859 114.554 0.024 0.000 2.894 256 T HA 0.549 4.899 4.350 -0.001 0.000 0.309 256 T C 0.502 175.221 174.700 0.032 0.000 1.208 256 T CA 0.320 62.435 62.100 0.026 0.000 1.016 256 T CB 1.587 70.470 68.868 0.024 0.000 1.192 256 T HN 0.948 nan 8.240 nan 0.000 0.491 257 G N 2.237 111.058 108.800 0.034 0.000 2.168 257 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.257 257 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.257 257 G C -0.097 174.821 174.900 0.030 0.000 0.997 257 G CA 0.900 46.019 45.100 0.032 0.000 0.708 257 G HN 0.842 nan 8.290 nan 0.000 0.520 258 E N -0.435 119.786 120.200 0.034 0.000 2.242 258 E HA 0.616 4.966 4.350 -0.001 0.000 0.275 258 E C -0.042 176.571 176.600 0.022 0.000 1.002 258 E CA -0.698 55.724 56.400 0.036 0.000 0.841 258 E CB 1.619 31.350 29.700 0.052 0.000 1.109 258 E HN 0.284 nan 8.360 nan 0.000 0.394 259 V N 4.712 124.626 119.914 0.000 0.000 2.347 259 V HA 0.330 4.450 4.120 -0.001 0.000 0.280 259 V C -0.613 175.408 176.094 -0.121 0.000 1.021 259 V CA -0.843 61.419 62.300 -0.064 0.000 0.847 259 V CB 1.417 33.186 31.823 -0.091 0.000 0.990 259 V HN 0.526 nan 8.190 nan 0.000 0.444 260 V N 4.881 124.731 119.914 -0.106 0.000 2.370 260 V HA 0.350 4.470 4.120 -0.001 0.000 0.283 260 V C -0.203 175.791 176.094 -0.166 0.000 1.023 260 V CA -0.794 61.461 62.300 -0.075 0.000 0.857 260 V CB 1.104 32.954 31.823 0.046 0.000 0.985 260 V HN 0.881 nan 8.190 nan 0.000 0.443 261 H N 2.966 121.985 119.070 -0.085 0.000 2.878 261 H HA 0.367 4.922 4.556 -0.001 0.000 0.290 261 H C -0.154 175.175 175.328 0.001 0.000 1.065 261 H CA -0.069 55.920 56.048 -0.099 0.000 1.477 261 H CB 0.908 30.428 29.762 -0.404 0.000 1.484 261 H HN 0.399 nan 8.280 nan 0.000 0.504 262 V N 4.567 124.562 119.914 0.134 0.000 2.235 262 V HA 0.124 4.244 4.120 -0.001 0.000 0.266 262 V C -0.193 175.989 176.094 0.147 0.000 1.055 262 V CA -0.359 62.016 62.300 0.125 0.000 0.844 262 V CB 0.456 32.334 31.823 0.092 0.000 1.097 262 V HN 0.975 nan 8.190 nan 0.000 0.453 263 D N 1.332 121.842 120.400 0.183 0.000 2.640 263 D HA 0.044 4.683 4.640 -0.001 0.000 0.282 263 D C 0.411 176.834 176.300 0.206 0.000 1.558 263 D CA -0.445 53.670 54.000 0.191 0.000 0.820 263 D CB -0.353 40.587 40.800 0.234 0.000 1.243 263 D HN 0.235 nan 8.370 nan 0.000 0.456 264 N N 0.959 119.784 118.700 0.210 0.000 2.708 264 N HA -0.146 4.594 4.740 -0.001 0.000 0.249 264 N C 1.220 176.931 175.510 0.336 0.000 1.097 264 N CA 1.758 54.993 53.050 0.307 0.000 0.710 264 N CB -1.480 37.169 38.487 0.269 0.000 1.032 264 N HN 0.834 nan 8.380 nan 0.000 0.551 265 G N -1.643 107.305 108.800 0.246 0.000 2.157 265 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.248 265 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.248 265 G C 0.625 175.446 174.900 -0.131 0.000 0.979 265 G CA 0.641 45.764 45.100 0.038 0.000 0.650 265 G HN 0.512 nan 8.290 nan 0.000 0.529 266 Y N 1.610 121.842 120.300 -0.113 0.000 2.165 266 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 266 Y C 2.678 178.306 175.900 -0.453 0.000 1.155 266 Y CA 2.833 60.793 58.100 -0.233 0.000 1.164 266 Y CB -0.353 38.002 38.460 -0.174 0.000 0.978 266 Y HN 0.734 nan 8.280 nan 0.000 0.513 267 H N -0.734 118.043 119.070 -0.488 0.000 2.489 267 H HA -0.152 4.403 4.556 -0.001 0.000 0.295 267 H C 1.957 177.023 175.328 -0.438 0.000 1.082 267 H CA 1.689 57.267 56.048 -0.782 0.000 1.295 267 H CB -1.112 28.134 29.762 -0.858 0.000 1.380 267 H HN 0.570 nan 8.280 nan 0.000 0.548 268 I N -1.980 118.022 120.570 -0.947 0.000 2.761 268 I HA 0.027 4.197 4.170 -0.001 0.000 0.261 268 I C 0.334 176.230 176.117 -0.368 0.000 1.198 268 I CA 0.136 61.077 61.300 -0.598 0.000 1.482 268 I CB -0.114 37.559 38.000 -0.545 0.000 1.100 268 I HN 0.054 nan 8.210 nan 0.000 0.445 269 M N 2.301 121.642 119.600 -0.431 0.000 2.219 269 M HA 0.218 4.697 4.480 -0.001 0.000 0.353 269 M C 1.082 177.250 176.300 -0.221 0.000 1.304 269 M CA 0.012 55.108 55.300 -0.339 0.000 1.115 269 M CB 0.477 32.812 32.600 -0.441 0.000 1.664 269 M HN 0.237 nan 8.290 nan 0.000 0.459 270 G N 2.278 110.991 108.800 -0.145 0.000 3.324 270 G HA2 0.398 4.357 3.960 -0.001 0.000 0.251 270 G HA3 0.398 4.357 3.960 -0.001 0.000 0.251 270 G C 0.454 175.318 174.900 -0.060 0.000 1.072 270 G CA -0.280 44.772 45.100 -0.079 0.000 0.787 270 G HN 0.585 nan 8.290 nan 0.000 0.537 271 V N 0.000 119.865 119.914 -0.081 0.000 2.409 271 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 271 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 271 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556