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 2gwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIDIHGHYTT APKALEDWRN RQIAGIKDPS VXPKVSELKI SDDELQASII DATA SEQUENCE ENQLKKXQER GSDLTVFSPR AXXXXXXXGD FNVSSTWAAI CNELCYRVSQ DATA SEQUENCE LFPDNFIGAA XLPQSPGVDP KTCIPELEKC VKEYGFVAIN LNPDPSGGHW DATA SEQUENCE TSPPLTDRIW YPIYEKXVEL EIPAXIHVSX XXXXXXXXTG AHYLNADTTA DATA SEQUENCE FXQCVAGDLF KDFPELKFVI PHGGGAVPYH WGRFRGLAQE XKKPLLEDHV DATA SEQUENCE LNNIFFDTCV YHQPGIDLLN TVIPVDNVLF ASEXIGAVRG IDPRTGFYYD DATA SEQUENCE DTKRYIEAST ILTPEEKQQI YEGNARRVYP RLDAALKAKG KLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.051 176.117 -0.110 0.000 1.063 2 I CA 0.000 61.145 61.300 -0.259 0.000 1.566 2 I CB 0.000 37.676 38.000 -0.541 0.000 1.214 3 I N 4.514 125.090 120.570 0.011 0.000 2.354 3 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 3 I C -0.538 175.698 176.117 0.197 0.000 0.989 3 I CA -0.493 60.824 61.300 0.029 0.000 1.188 3 I CB 1.547 39.520 38.000 -0.045 0.000 1.342 3 I HN 0.460 nan 8.210 nan 0.000 0.457 4 D N 7.332 127.805 120.400 0.121 0.000 2.443 4 D HA 0.222 4.861 4.640 -0.000 0.000 0.221 4 D C 0.803 177.084 176.300 -0.033 0.000 1.097 4 D CA -0.459 53.584 54.000 0.073 0.000 0.865 4 D CB 1.101 41.926 40.800 0.041 0.000 1.034 4 D HN 0.562 nan 8.370 nan 0.000 0.511 5 I N 0.844 121.378 120.570 -0.060 0.000 3.564 5 I HA 0.190 4.360 4.170 -0.000 0.000 0.294 5 I C 0.180 176.305 176.117 0.014 0.000 1.289 5 I CA 0.179 61.425 61.300 -0.090 0.000 1.325 5 I CB -0.161 37.758 38.000 -0.135 0.000 1.039 5 I HN 0.273 nan 8.210 nan 0.000 0.474 6 H N 0.716 119.719 119.070 -0.112 0.000 3.078 6 H HA 0.672 5.228 4.556 -0.000 0.000 0.319 6 H C -0.721 174.502 175.328 -0.174 0.000 0.995 6 H CA -0.684 55.276 56.048 -0.147 0.000 1.417 6 H CB 1.140 30.820 29.762 -0.136 0.000 1.598 6 H HN 0.339 nan 8.280 nan 0.000 0.515 7 G N 3.875 112.642 108.800 -0.055 0.000 2.755 7 G HA2 0.243 4.203 3.960 -0.000 0.000 0.297 7 G HA3 0.243 4.203 3.960 -0.000 0.000 0.297 7 G C -1.979 172.726 174.900 -0.325 0.000 1.441 7 G CA -0.605 44.451 45.100 -0.072 0.000 0.964 7 G HN 0.558 nan 8.290 nan 0.000 0.540 8 H N 0.416 119.462 119.070 -0.039 0.000 2.679 8 H HA 0.317 4.873 4.556 -0.000 0.000 0.367 8 H C -1.140 173.851 175.328 -0.563 0.000 1.162 8 H CA -0.654 55.183 56.048 -0.351 0.000 1.181 8 H CB 2.292 31.971 29.762 -0.138 0.000 1.693 8 H HN 0.451 nan 8.280 nan 0.000 0.538 9 Y N 3.063 122.850 120.300 -0.855 0.000 2.568 9 Y HA 0.024 4.574 4.550 -0.000 0.000 0.338 9 Y C 1.040 176.849 175.900 -0.153 0.000 1.245 9 Y CA -0.710 57.048 58.100 -0.570 0.000 1.667 9 Y CB -0.364 37.798 38.460 -0.498 0.000 1.568 9 Y HN 0.594 nan 8.280 nan 0.000 0.471 10 T N -1.896 112.634 114.554 -0.040 0.000 3.107 10 T HA 0.010 4.360 4.350 -0.000 0.000 0.249 10 T C 0.934 175.551 174.700 -0.138 0.000 1.096 10 T CA 0.591 62.641 62.100 -0.083 0.000 1.012 10 T CB -0.375 68.511 68.868 0.029 0.000 0.977 10 T HN 0.521 nan 8.240 nan 0.000 0.527 11 T N -0.568 113.854 114.554 -0.221 0.000 3.266 11 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 11 T C 0.645 175.140 174.700 -0.342 0.000 1.010 11 T CA -0.358 61.651 62.100 -0.152 0.000 0.909 11 T CB -0.027 68.879 68.868 0.064 0.000 1.122 11 T HN 0.481 nan 8.240 nan 0.000 0.536 12 A N 2.479 124.849 122.820 -0.749 0.000 2.425 12 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 12 A C -2.198 175.272 177.584 -0.190 0.000 1.077 12 A CA -1.236 50.423 52.037 -0.630 0.000 0.781 12 A CB -0.330 18.265 19.000 -0.676 0.000 1.020 12 A HN 0.308 nan 8.150 nan 0.000 0.494 13 P HA 0.079 nan 4.420 nan 0.000 0.269 13 P C 0.651 177.955 177.300 0.007 0.000 1.215 13 P CA -0.202 62.898 63.100 -0.000 0.000 0.780 13 P CB 0.521 32.242 31.700 0.035 0.000 0.898 14 K N 2.277 122.691 120.400 0.022 0.000 2.281 14 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 14 K C 1.682 178.324 176.600 0.069 0.000 1.046 14 K CA 1.409 57.719 56.287 0.038 0.000 0.938 14 K CB -0.511 32.010 32.500 0.034 0.000 0.737 14 K HN 0.481 nan 8.250 nan 0.000 0.458 15 A N 1.197 124.061 122.820 0.073 0.000 1.986 15 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 15 A C 1.966 179.648 177.584 0.164 0.000 1.171 15 A CA 1.400 53.503 52.037 0.109 0.000 0.640 15 A CB -0.504 18.549 19.000 0.088 0.000 0.811 15 A HN 0.396 nan 8.150 nan 0.000 0.451 16 L N -0.089 121.216 121.223 0.137 0.000 2.005 16 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 16 L C 2.184 179.238 176.870 0.306 0.000 1.072 16 L CA 2.619 57.585 54.840 0.210 0.000 0.744 16 L CB -0.730 41.405 42.059 0.127 0.000 0.895 16 L HN 0.446 nan 8.230 nan 0.000 0.433 17 E N -0.174 120.142 120.200 0.194 0.000 2.077 17 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 17 E C 1.897 178.570 176.600 0.121 0.000 0.989 17 E CA 1.467 57.957 56.400 0.149 0.000 0.800 17 E CB -0.333 29.416 29.700 0.082 0.000 0.746 17 E HN 0.529 nan 8.360 nan 0.000 0.452 18 D N -0.357 120.120 120.400 0.129 0.000 2.117 18 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 18 D C 1.644 178.018 176.300 0.123 0.000 0.987 18 D CA 0.783 54.841 54.000 0.097 0.000 0.829 18 D CB -0.449 40.408 40.800 0.095 0.000 0.961 18 D HN 0.272 nan 8.370 nan 0.000 0.460 19 W N 1.885 123.206 121.300 0.034 0.000 2.355 19 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 19 W C 2.610 179.114 176.519 -0.024 0.000 1.206 19 W CA 1.471 58.840 57.345 0.040 0.000 1.284 19 W CB -0.029 29.498 29.460 0.111 0.000 1.145 19 W HN -0.167 nan 8.180 nan 0.000 0.502 20 R N 1.199 121.875 120.500 0.294 0.000 2.094 20 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 20 R C 1.861 178.015 176.300 -0.242 0.000 1.137 20 R CA 2.416 58.434 56.100 -0.136 0.000 0.943 20 R CB -1.367 28.718 30.300 -0.358 0.000 0.850 20 R HN 0.160 nan 8.270 nan 0.000 0.433 21 N N 0.485 119.098 118.700 -0.145 0.000 2.149 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 21 N C 1.756 177.152 175.510 -0.190 0.000 1.019 21 N CA 1.617 54.579 53.050 -0.147 0.000 0.857 21 N CB -0.257 38.179 38.487 -0.084 0.000 0.997 21 N HN 0.342 nan 8.380 nan 0.000 0.426 22 R N 0.902 121.259 120.500 -0.238 0.000 2.075 22 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 22 R C 2.265 178.340 176.300 -0.375 0.000 1.126 22 R CA 1.032 56.952 56.100 -0.299 0.000 0.963 22 R CB -0.302 29.771 30.300 -0.378 0.000 0.858 22 R HN 0.402 nan 8.270 nan 0.000 0.435 23 Q N 1.128 120.616 119.800 -0.520 0.000 2.084 23 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 23 Q C 2.049 177.882 176.000 -0.279 0.000 0.978 23 Q CA 1.502 57.020 55.803 -0.474 0.000 0.844 23 Q CB -0.034 28.401 28.738 -0.505 0.000 0.898 23 Q HN 0.364 nan 8.270 nan 0.000 0.426 24 I N 0.709 121.124 120.570 -0.258 0.000 2.226 24 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 24 I C 2.319 178.351 176.117 -0.143 0.000 1.100 24 I CA 1.058 62.246 61.300 -0.187 0.000 1.374 24 I CB -0.413 37.479 38.000 -0.181 0.000 1.057 24 I HN 0.248 nan 8.210 nan 0.000 0.413 25 A N 0.674 123.405 122.820 -0.148 0.000 2.168 25 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 25 A C 2.275 179.792 177.584 -0.111 0.000 1.152 25 A CA 1.331 53.299 52.037 -0.114 0.000 0.716 25 A CB -0.976 17.959 19.000 -0.109 0.000 0.794 25 A HN 0.488 nan 8.150 nan 0.000 0.465 26 G N -0.323 108.394 108.800 -0.138 0.000 2.494 26 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 26 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 26 G C 1.315 176.165 174.900 -0.084 0.000 1.140 26 G CA 0.820 45.848 45.100 -0.120 0.000 0.801 26 G HN 0.431 nan 8.290 nan 0.000 0.536 27 I N 0.236 120.758 120.570 -0.080 0.000 2.361 27 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 27 I C 2.169 178.262 176.117 -0.040 0.000 1.133 27 I CA 1.296 62.565 61.300 -0.052 0.000 1.413 27 I CB 0.192 38.163 38.000 -0.048 0.000 1.073 27 I HN -0.071 nan 8.210 nan 0.000 0.424 28 K N -0.543 119.829 120.400 -0.046 0.000 2.214 28 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 28 K C 0.346 176.925 176.600 -0.036 0.000 1.049 28 K CA 0.420 56.685 56.287 -0.036 0.000 0.978 28 K CB -0.129 32.349 32.500 -0.037 0.000 0.842 28 K HN 0.219 nan 8.250 nan 0.000 0.474 29 D N 2.041 122.413 120.400 -0.047 0.000 2.464 29 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 29 D C -1.871 174.399 176.300 -0.051 0.000 1.104 29 D CA -2.121 51.852 54.000 -0.044 0.000 0.883 29 D CB 1.759 42.531 40.800 -0.047 0.000 1.050 29 D HN -0.129 nan 8.370 nan 0.000 0.524 30 P HA -0.137 nan 4.420 nan 0.000 0.222 30 P C 1.188 178.463 177.300 -0.041 0.000 1.147 30 P CA 0.625 63.701 63.100 -0.039 0.000 0.790 30 P CB 0.258 31.943 31.700 -0.025 0.000 0.780 31 S N -0.710 114.967 115.700 -0.038 0.000 2.453 31 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 31 S C 1.202 175.772 174.600 -0.049 0.000 1.005 31 S CA 0.514 58.693 58.200 -0.036 0.000 0.949 31 S CB -1.430 61.752 63.200 -0.029 0.000 0.774 31 S HN 0.141 nan 8.310 nan 0.000 0.510 35 K N 0.140 120.644 120.400 0.172 0.000 2.123 35 K HA 0.475 4.795 4.320 -0.000 0.000 0.259 35 K C 1.113 178.047 176.600 0.556 0.000 0.960 35 K CA -0.859 55.607 56.287 0.299 0.000 0.872 35 K CB 2.354 34.960 32.500 0.176 0.000 1.079 35 K HN 0.092 nan 8.250 nan 0.000 0.440 36 V N 1.089 121.263 119.914 0.433 0.000 2.392 36 V HA -0.286 3.833 4.120 -0.000 0.000 0.249 36 V C 2.204 178.358 176.094 0.099 0.000 1.059 36 V CA 2.451 64.871 62.300 0.199 0.000 1.051 36 V CB -0.741 31.124 31.823 0.070 0.000 0.658 36 V HN 0.977 nan 8.190 nan 0.000 0.455 37 S N -0.153 115.625 115.700 0.130 0.000 2.500 37 S HA -0.199 4.270 4.470 -0.000 0.000 0.239 37 S C 1.613 176.283 174.600 0.116 0.000 0.989 37 S CA 1.455 59.708 58.200 0.089 0.000 0.951 37 S CB -0.480 62.768 63.200 0.080 0.000 0.759 37 S HN 0.760 nan 8.310 nan 0.000 0.523 38 E N 0.198 120.528 120.200 0.217 0.000 2.371 38 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 38 E C 0.101 176.848 176.600 0.245 0.000 1.012 38 E CA -0.124 56.424 56.400 0.247 0.000 0.860 38 E CB -0.044 29.847 29.700 0.318 0.000 0.811 38 E HN 0.422 nan 8.360 nan 0.000 0.502 39 L N 2.113 123.411 121.223 0.126 0.000 2.369 39 L HA 0.100 4.440 4.340 -0.000 0.000 0.279 39 L C -0.674 176.188 176.870 -0.013 0.000 1.108 39 L CA 0.341 55.156 54.840 -0.042 0.000 0.852 39 L CB 0.351 42.114 42.059 -0.493 0.000 1.169 39 L HN -0.266 nan 8.230 nan 0.000 0.452 40 K N 7.337 127.758 120.400 0.034 0.000 2.389 40 K HA 0.549 4.868 4.320 -0.000 0.000 0.261 40 K C -1.160 175.453 176.600 0.022 0.000 1.014 40 K CA -0.151 56.152 56.287 0.027 0.000 0.920 40 K CB 1.094 33.621 32.500 0.046 0.000 1.149 40 K HN 0.568 nan 8.250 nan 0.000 0.444 41 I N 2.695 123.269 120.570 0.006 0.000 2.503 41 I HA 0.080 4.249 4.170 -0.000 0.000 0.282 41 I C 0.118 176.240 176.117 0.010 0.000 1.059 41 I CA -0.603 60.706 61.300 0.016 0.000 1.081 41 I CB 1.863 39.873 38.000 0.017 0.000 1.210 41 I HN 0.566 nan 8.210 nan 0.000 0.450 42 S N 2.614 118.323 115.700 0.015 0.000 2.645 42 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 42 S C 0.623 175.223 174.600 0.000 0.000 1.258 42 S CA -0.514 57.689 58.200 0.005 0.000 0.990 42 S CB 1.598 64.803 63.200 0.008 0.000 0.967 42 S HN 0.512 nan 8.310 nan 0.000 0.556 43 D N 0.636 121.025 120.400 -0.019 0.000 2.144 43 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 43 D C 1.410 177.701 176.300 -0.016 0.000 0.978 43 D CA 1.509 55.486 54.000 -0.038 0.000 0.833 43 D CB -0.519 40.241 40.800 -0.066 0.000 0.961 43 D HN 0.824 nan 8.370 nan 0.000 0.470 44 D N 0.570 120.968 120.400 -0.003 0.000 2.144 44 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 44 D C 1.742 178.065 176.300 0.038 0.000 0.984 44 D CA 0.982 54.990 54.000 0.014 0.000 0.834 44 D CB 0.167 40.974 40.800 0.012 0.000 0.955 44 D HN 0.188 nan 8.370 nan 0.000 0.465 45 E N -0.395 119.829 120.200 0.040 0.000 2.106 45 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 45 E C 2.297 178.951 176.600 0.090 0.000 0.984 45 E CA 0.510 56.945 56.400 0.058 0.000 0.806 45 E CB 0.001 29.733 29.700 0.053 0.000 0.750 45 E HN 0.385 nan 8.360 nan 0.000 0.458 46 L N 0.800 122.074 121.223 0.084 0.000 2.027 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 46 L C 2.604 179.557 176.870 0.138 0.000 1.074 46 L CA 1.253 56.158 54.840 0.109 0.000 0.745 46 L CB -0.408 41.670 42.059 0.031 0.000 0.898 46 L HN 0.144 nan 8.230 nan 0.000 0.433 47 Q N -0.198 119.686 119.800 0.139 0.000 2.061 47 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 47 Q C 2.420 178.540 176.000 0.200 0.000 0.984 47 Q CA 1.769 57.733 55.803 0.270 0.000 0.846 47 Q CB -0.324 28.506 28.738 0.153 0.000 0.902 47 Q HN 0.567 nan 8.270 nan 0.000 0.421 48 A N 1.204 124.095 122.820 0.118 0.000 1.902 48 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 48 A C 2.287 179.913 177.584 0.070 0.000 1.181 48 A CA 1.942 54.027 52.037 0.081 0.000 0.623 48 A CB -0.809 18.228 19.000 0.062 0.000 0.818 48 A HN 0.491 nan 8.150 nan 0.000 0.443 49 S N -0.382 115.377 115.700 0.098 0.000 2.399 49 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 49 S C 1.752 176.402 174.600 0.084 0.000 1.022 49 S CA 1.496 59.766 58.200 0.117 0.000 0.983 49 S CB -0.420 62.909 63.200 0.215 0.000 0.803 49 S HN 0.351 nan 8.310 nan 0.000 0.480 50 I N 1.621 122.194 120.570 0.005 0.000 2.429 50 I HA 0.125 4.295 4.170 -0.000 0.000 0.247 50 I C 2.475 178.460 176.117 -0.220 0.000 1.099 50 I CA 0.527 61.710 61.300 -0.194 0.000 1.422 50 I CB -1.165 36.526 38.000 -0.516 0.000 1.112 50 I HN 0.303 nan 8.210 nan 0.000 0.430 51 I N 1.079 121.548 120.570 -0.168 0.000 2.208 51 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 51 I C 2.101 178.179 176.117 -0.065 0.000 1.097 51 I CA 1.597 62.828 61.300 -0.116 0.000 1.363 51 I CB -0.315 37.692 38.000 0.012 0.000 1.051 51 I HN 0.276 nan 8.210 nan 0.000 0.413 52 E N 0.135 120.319 120.200 -0.028 0.000 2.435 52 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 52 E C 1.175 177.764 176.600 -0.018 0.000 1.029 52 E CA 0.318 56.710 56.400 -0.014 0.000 0.865 52 E CB 0.203 29.907 29.700 0.007 0.000 0.833 52 E HN 0.543 nan 8.360 nan 0.000 0.510 53 N N -0.059 118.629 118.700 -0.021 0.000 3.039 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 53 N C 1.578 177.076 175.510 -0.020 0.000 1.310 53 N CA 0.071 53.116 53.050 -0.008 0.000 1.111 53 N CB -0.363 38.145 38.487 0.034 0.000 1.311 53 N HN -0.122 nan 8.380 nan 0.000 0.490 54 Q N 1.359 121.168 119.800 0.014 0.000 2.045 54 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 54 Q C 2.054 178.038 176.000 -0.026 0.000 0.991 54 Q CA 1.301 57.127 55.803 0.039 0.000 0.851 54 Q CB -0.496 28.318 28.738 0.126 0.000 0.911 54 Q HN 0.259 nan 8.270 nan 0.000 0.418 55 L N 0.797 121.980 121.223 -0.067 0.000 2.017 55 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 55 L C 2.109 178.894 176.870 -0.140 0.000 1.073 55 L CA 1.966 56.709 54.840 -0.163 0.000 0.745 55 L CB -0.517 41.376 42.059 -0.276 0.000 0.894 55 L HN 0.149 nan 8.230 nan 0.000 0.432 56 K N -0.301 120.034 120.400 -0.108 0.000 2.032 56 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 56 K C 0.905 177.444 176.600 -0.101 0.000 1.048 56 K CA 1.119 57.351 56.287 -0.090 0.000 0.927 56 K CB -0.005 32.454 32.500 -0.068 0.000 0.712 56 K HN 0.272 nan 8.250 nan 0.000 0.441 60 E N 1.828 121.965 120.200 -0.106 0.000 2.077 60 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 60 E C 1.548 178.082 176.600 -0.110 0.000 0.989 60 E CA 1.130 57.473 56.400 -0.096 0.000 0.800 60 E CB 0.019 29.665 29.700 -0.090 0.000 0.746 60 E HN 0.182 nan 8.360 nan 0.000 0.452 61 R N -0.451 119.974 120.500 -0.124 0.000 2.276 61 R HA 0.095 4.435 4.340 -0.000 0.000 0.196 61 R C 0.853 177.056 176.300 -0.161 0.000 0.961 61 R CA 0.499 56.519 56.100 -0.134 0.000 1.024 61 R CB 0.515 30.748 30.300 -0.113 0.000 0.940 61 R HN 0.214 nan 8.270 nan 0.000 0.480 62 G N 1.431 110.132 108.800 -0.165 0.000 2.248 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 62 G C -0.262 174.493 174.900 -0.241 0.000 1.082 62 G CA 0.357 45.336 45.100 -0.201 0.000 0.863 62 G HN 0.285 nan 8.290 nan 0.000 0.495 63 S N -1.068 114.516 115.700 -0.194 0.000 2.501 63 S HA 0.645 5.114 4.470 -0.000 0.000 0.301 63 S C 0.865 175.345 174.600 -0.201 0.000 1.096 63 S CA -0.195 57.896 58.200 -0.182 0.000 1.063 63 S CB 1.184 64.339 63.200 -0.075 0.000 1.042 63 S HN 0.215 nan 8.310 nan 0.000 0.494 64 D N 1.632 121.911 120.400 -0.201 0.000 2.431 64 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 64 D C -0.233 175.916 176.300 -0.252 0.000 0.980 64 D CA 0.428 54.303 54.000 -0.209 0.000 0.912 64 D CB 0.318 41.012 40.800 -0.176 0.000 1.056 64 D HN 0.337 nan 8.370 nan 0.000 0.494 65 L N 0.681 121.768 121.223 -0.226 0.000 2.436 65 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 65 L C -1.274 175.459 176.870 -0.230 0.000 0.974 65 L CA -0.124 54.559 54.840 -0.262 0.000 0.826 65 L CB 2.441 44.394 42.059 -0.178 0.000 1.291 65 L HN -0.287 nan 8.230 nan 0.000 0.406 66 T N 3.768 118.136 114.554 -0.310 0.000 2.807 66 T HA 0.500 4.850 4.350 -0.000 0.000 0.279 66 T C -0.714 173.969 174.700 -0.028 0.000 0.993 66 T CA -0.408 61.603 62.100 -0.149 0.000 0.970 66 T CB 1.710 70.497 68.868 -0.135 0.000 0.950 66 T HN 0.344 nan 8.240 nan 0.000 0.441 67 V N 4.516 124.430 119.914 0.000 0.000 2.370 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.257 67 V C -0.375 175.805 176.094 0.144 0.000 1.064 67 V CA -0.441 61.867 62.300 0.014 0.000 0.975 67 V CB -0.745 31.043 31.823 -0.059 0.000 1.067 67 V HN 0.690 nan 8.190 nan 0.000 0.485 68 F N 5.016 124.939 119.950 -0.046 0.000 2.411 68 F HA 0.580 5.107 4.527 -0.000 0.000 0.355 68 F C 0.731 176.465 175.800 -0.110 0.000 1.117 68 F CA -0.438 57.543 58.000 -0.031 0.000 1.139 68 F CB 1.401 40.422 39.000 0.034 0.000 1.120 68 F HN 0.551 nan 8.300 nan 0.000 0.493 69 S N 5.338 120.924 115.700 -0.191 0.000 2.632 69 S HA 0.757 5.227 4.470 -0.000 0.000 0.289 69 S C -3.142 171.404 174.600 -0.090 0.000 1.115 69 S CA -2.042 56.095 58.200 -0.104 0.000 0.889 69 S CB 2.319 65.528 63.200 0.015 0.000 1.116 69 S HN 0.219 nan 8.310 nan 0.000 0.486 70 P HA 0.205 nan 4.420 nan 0.000 0.269 70 P C -0.238 176.972 177.300 -0.151 0.000 1.215 70 P CA -0.271 62.765 63.100 -0.106 0.000 0.780 70 P CB 0.354 31.976 31.700 -0.129 0.000 0.898 71 R N 1.299 121.702 120.500 -0.162 0.000 2.756 71 R HA 0.273 4.613 4.340 -0.000 0.000 0.264 71 R C 0.790 176.938 176.300 -0.254 0.000 1.026 71 R CA -0.144 55.817 56.100 -0.231 0.000 1.121 71 R CB 0.031 30.279 30.300 -0.086 0.000 0.999 71 R HN 0.541 nan 8.270 nan 0.000 0.449 81 D N -0.836 119.597 120.400 0.055 0.000 2.560 81 D HA 0.374 5.014 4.640 -0.000 0.000 0.277 81 D C 1.115 177.497 176.300 0.137 0.000 1.194 81 D CA -0.649 53.410 54.000 0.098 0.000 1.092 81 D CB 0.998 41.856 40.800 0.096 0.000 1.169 81 D HN 0.223 nan 8.370 nan 0.000 0.607 82 F N 0.697 120.670 119.950 0.039 0.000 2.163 82 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 82 F C 2.051 177.890 175.800 0.065 0.000 1.094 82 F CA 1.044 59.074 58.000 0.049 0.000 1.290 82 F CB -0.137 38.882 39.000 0.033 0.000 1.017 82 F HN 0.106 nan 8.300 nan 0.000 0.483 83 N N 0.667 119.414 118.700 0.078 0.000 2.094 83 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 83 N C 2.024 177.503 175.510 -0.051 0.000 1.023 83 N CA 1.869 54.919 53.050 0.000 0.000 0.857 83 N CB -0.731 37.807 38.487 0.085 0.000 1.013 83 N HN 0.253 nan 8.380 nan 0.000 0.426 84 V N 1.239 121.148 119.914 -0.007 0.000 2.244 84 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 84 V C 2.357 178.481 176.094 0.050 0.000 1.042 84 V CA 1.631 63.950 62.300 0.033 0.000 1.006 84 V CB -0.781 31.053 31.823 0.019 0.000 0.641 84 V HN 0.260 nan 8.190 nan 0.000 0.446 85 S N -0.231 115.463 115.700 -0.011 0.000 2.383 85 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 85 S C 2.224 176.773 174.600 -0.084 0.000 1.030 85 S CA 1.797 60.010 58.200 0.021 0.000 1.002 85 S CB -0.437 62.761 63.200 -0.003 0.000 0.829 85 S HN 0.590 nan 8.310 nan 0.000 0.467 86 S N 0.775 116.249 115.700 -0.376 0.000 2.368 86 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 86 S C 1.984 176.514 174.600 -0.117 0.000 1.030 86 S CA 1.863 59.810 58.200 -0.423 0.000 0.999 86 S CB -0.676 62.078 63.200 -0.744 0.000 0.844 86 S HN 0.601 nan 8.310 nan 0.000 0.459 87 T N 0.953 115.502 114.554 -0.009 0.000 2.737 87 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 87 T C 1.375 176.187 174.700 0.188 0.000 1.038 87 T CA 1.161 63.327 62.100 0.110 0.000 1.144 87 T CB -0.496 68.498 68.868 0.210 0.000 0.866 87 T HN 0.662 nan 8.240 nan 0.000 0.434 88 W N 1.799 123.123 121.300 0.040 0.000 2.355 88 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 88 W C 2.541 179.065 176.519 0.008 0.000 1.206 88 W CA 1.018 58.397 57.345 0.056 0.000 1.284 88 W CB -0.256 29.256 29.460 0.086 0.000 1.145 88 W HN 0.291 nan 8.180 nan 0.000 0.502 89 A N 0.958 123.766 122.820 -0.020 0.000 1.877 89 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 89 A C 2.089 179.594 177.584 -0.131 0.000 1.186 89 A CA 2.572 54.530 52.037 -0.130 0.000 0.620 89 A CB -1.402 17.581 19.000 -0.027 0.000 0.822 89 A HN 0.347 nan 8.150 nan 0.000 0.443 90 A N -0.153 122.623 122.820 -0.074 0.000 1.940 90 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 90 A C 2.138 179.669 177.584 -0.088 0.000 1.176 90 A CA 1.595 53.606 52.037 -0.044 0.000 0.631 90 A CB -0.602 18.384 19.000 -0.024 0.000 0.814 90 A HN 0.518 nan 8.150 nan 0.000 0.446 91 I N -0.790 119.674 120.570 -0.177 0.000 2.163 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 91 I C 2.512 178.440 176.117 -0.314 0.000 1.081 91 I CA 1.252 62.392 61.300 -0.267 0.000 1.353 91 I CB -0.450 37.325 38.000 -0.375 0.000 1.054 91 I HN 0.384 nan 8.210 nan 0.000 0.407 92 C N 0.742 119.758 119.300 -0.473 0.000 2.429 92 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 92 C C 2.612 177.511 174.990 -0.152 0.000 1.262 92 C CA 0.698 59.469 59.018 -0.410 0.000 1.733 92 C CB -1.414 25.962 27.740 -0.607 0.000 2.010 92 C HN 0.545 nan 8.230 nan 0.000 0.483 93 N N 0.679 119.337 118.700 -0.070 0.000 2.142 93 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 93 N C 1.763 177.282 175.510 0.014 0.000 1.023 93 N CA 1.033 54.151 53.050 0.113 0.000 0.852 93 N CB -0.595 37.989 38.487 0.162 0.000 0.998 93 N HN 0.668 nan 8.380 nan 0.000 0.424 94 E N 0.977 121.118 120.200 -0.099 0.000 2.118 94 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 94 E C 1.978 178.518 176.600 -0.100 0.000 0.992 94 E CA 0.622 56.901 56.400 -0.203 0.000 0.804 94 E CB 0.007 29.659 29.700 -0.081 0.000 0.741 94 E HN 0.273 nan 8.360 nan 0.000 0.458 95 L N 0.078 121.259 121.223 -0.069 0.000 2.046 95 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 95 L C 2.753 179.581 176.870 -0.069 0.000 1.077 95 L CA 0.969 55.783 54.840 -0.044 0.000 0.747 95 L CB -0.399 41.676 42.059 0.027 0.000 0.896 95 L HN 0.369 nan 8.230 nan 0.000 0.432 96 C N -1.296 118.002 119.300 -0.004 0.000 2.425 96 C HA -0.217 4.243 4.460 -0.000 0.000 0.277 96 C C 2.734 177.769 174.990 0.075 0.000 1.280 96 C CA 0.501 59.524 59.018 0.009 0.000 1.744 96 C CB -0.794 26.969 27.740 0.039 0.000 1.989 96 C HN 0.537 nan 8.230 nan 0.000 0.491 97 Y N 1.665 121.970 120.300 0.008 0.000 2.145 97 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 97 Y C 2.692 178.533 175.900 -0.098 0.000 1.145 97 Y CA 1.510 59.587 58.100 -0.038 0.000 1.148 97 Y CB -0.281 37.828 38.460 -0.585 0.000 0.981 97 Y HN 0.187 nan 8.280 nan 0.000 0.507 98 R N -0.442 119.880 120.500 -0.295 0.000 2.096 98 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 98 R C 2.135 178.258 176.300 -0.296 0.000 1.127 98 R CA 1.542 57.432 56.100 -0.350 0.000 0.968 98 R CB -0.595 29.591 30.300 -0.191 0.000 0.861 98 R HN 0.283 nan 8.270 nan 0.000 0.440 99 V N 1.071 120.840 119.914 -0.242 0.000 2.343 99 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 99 V C 2.476 178.501 176.094 -0.116 0.000 1.051 99 V CA 2.199 64.362 62.300 -0.228 0.000 1.036 99 V CB -0.470 31.097 31.823 -0.425 0.000 0.654 99 V HN 0.484 nan 8.190 nan 0.000 0.451 100 S N -0.412 115.228 115.700 -0.100 0.000 2.399 100 S HA -0.282 4.188 4.470 -0.000 0.000 0.231 100 S C 1.873 176.417 174.600 -0.093 0.000 1.022 100 S CA 1.522 59.722 58.200 0.001 0.000 0.983 100 S CB -0.452 62.789 63.200 0.068 0.000 0.803 100 S HN 0.695 nan 8.310 nan 0.000 0.480 101 Q N 0.028 119.658 119.800 -0.283 0.000 2.123 101 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 101 Q C 1.880 177.719 176.000 -0.268 0.000 0.966 101 Q CA 0.992 56.614 55.803 -0.301 0.000 0.845 101 Q CB -0.267 28.201 28.738 -0.450 0.000 0.907 101 Q HN 0.407 nan 8.270 nan 0.000 0.439 102 L N -1.079 119.940 121.223 -0.340 0.000 2.156 102 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 102 L C 0.266 176.612 176.870 -0.874 0.000 1.095 102 L CA 1.451 55.927 54.840 -0.606 0.000 0.770 102 L CB 0.159 41.792 42.059 -0.709 0.000 0.914 102 L HN 0.089 nan 8.230 nan 0.000 0.439 103 F N -0.407 119.517 119.950 -0.043 0.000 2.646 103 F HA 0.330 4.857 4.527 -0.000 0.000 0.336 103 F C -1.524 174.295 175.800 0.031 0.000 1.437 103 F CA -1.678 56.339 58.000 0.028 0.000 1.142 103 F CB 0.377 39.477 39.000 0.166 0.000 1.530 103 F HN -0.102 nan 8.300 nan 0.000 0.591 104 P HA -0.148 nan 4.420 nan 0.000 0.221 104 P C 0.410 177.726 177.300 0.028 0.000 1.145 104 P CA 1.488 64.614 63.100 0.044 0.000 0.795 104 P CB 0.492 32.193 31.700 0.002 0.000 0.775 105 D N -0.748 119.663 120.400 0.019 0.000 2.354 105 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 105 D C 1.041 177.268 176.300 -0.122 0.000 1.015 105 D CA 0.511 54.487 54.000 -0.039 0.000 0.867 105 D CB -0.173 40.605 40.800 -0.035 0.000 0.933 105 D HN 0.316 nan 8.370 nan 0.000 0.520 106 N N -1.043 117.556 118.700 -0.168 0.000 2.257 106 N HA 0.128 4.867 4.740 -0.000 0.000 0.200 106 N C -0.598 174.376 175.510 -0.894 0.000 1.163 106 N CA 0.061 52.792 53.050 -0.532 0.000 0.891 106 N CB 0.764 38.838 38.487 -0.689 0.000 1.067 106 N HN -0.064 nan 8.380 nan 0.000 0.497 107 F N 0.412 120.276 119.950 -0.143 0.000 2.569 107 F HA 0.543 5.070 4.527 -0.000 0.000 0.312 107 F C -0.910 174.834 175.800 -0.092 0.000 1.109 107 F CA -1.137 56.753 58.000 -0.185 0.000 0.919 107 F CB 1.834 40.653 39.000 -0.303 0.000 1.211 107 F HN -0.262 nan 8.300 nan 0.000 0.446 108 I N 1.848 122.471 120.570 0.089 0.000 2.533 108 I HA 0.766 4.936 4.170 -0.000 0.000 0.290 108 I C -0.174 175.898 176.117 -0.075 0.000 1.056 108 I CA -0.313 61.005 61.300 0.031 0.000 1.057 108 I CB 1.691 39.695 38.000 0.006 0.000 1.240 108 I HN 0.585 nan 8.210 nan 0.000 0.423 109 G N 5.458 114.067 108.800 -0.319 0.000 2.503 109 G HA2 0.640 4.600 3.960 -0.000 0.000 0.257 109 G HA3 0.640 4.600 3.960 -0.000 0.000 0.257 109 G C -1.059 173.247 174.900 -0.990 0.000 1.214 109 G CA -0.090 44.364 45.100 -1.076 0.000 0.839 109 G HN 1.013 nan 8.290 nan 0.000 0.559 110 A N 0.499 122.882 122.820 -0.729 0.000 2.343 110 A HA 0.834 5.154 4.320 -0.000 0.000 0.308 110 A C 0.357 177.970 177.584 0.049 0.000 1.092 110 A CA 0.035 51.976 52.037 -0.160 0.000 0.751 110 A CB 1.273 20.259 19.000 -0.023 0.000 1.203 110 A HN 1.633 nan 8.150 nan 0.000 0.452 114 P HA 0.074 nan 4.420 nan 0.000 0.225 114 P C -0.598 176.789 177.300 0.146 0.000 1.768 114 P CA -0.104 63.033 63.100 0.062 0.000 0.943 114 P CB 0.209 31.852 31.700 -0.094 0.000 1.936 115 Q N 0.502 120.406 119.800 0.174 0.000 2.421 115 Q HA 0.387 4.727 4.340 -0.000 0.000 0.255 115 Q C 0.075 176.185 176.000 0.182 0.000 1.013 115 Q CA 0.263 56.186 55.803 0.200 0.000 0.895 115 Q CB 0.613 29.479 28.738 0.213 0.000 1.271 115 Q HN 0.175 nan 8.270 nan 0.000 0.460 116 S N 1.415 117.222 115.700 0.177 0.000 2.566 116 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 116 S C -2.744 171.921 174.600 0.107 0.000 1.157 116 S CA -1.458 56.831 58.200 0.148 0.000 0.938 116 S CB 1.231 64.537 63.200 0.178 0.000 1.087 116 S HN 0.241 nan 8.310 nan 0.000 0.474 117 P HA 0.249 nan 4.420 nan 0.000 0.262 117 P C 0.910 178.225 177.300 0.024 0.000 1.182 117 P CA 1.499 64.632 63.100 0.054 0.000 0.761 117 P CB 0.316 32.045 31.700 0.048 0.000 0.795 118 G N 1.272 110.068 108.800 -0.006 0.000 2.184 118 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G C 0.036 174.915 174.900 -0.034 0.000 0.975 118 G CA -0.010 45.075 45.100 -0.025 0.000 0.642 118 G HN 0.532 nan 8.290 nan 0.000 0.536 119 V N 1.386 121.287 119.914 -0.021 0.000 2.398 119 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 119 V C 0.346 176.385 176.094 -0.091 0.000 1.026 119 V CA -1.118 61.162 62.300 -0.034 0.000 0.868 119 V CB 1.844 33.701 31.823 0.057 0.000 0.982 119 V HN 0.332 nan 8.190 nan 0.000 0.443 120 D N 6.511 126.830 120.400 -0.134 0.000 2.451 120 D HA 0.053 4.692 4.640 -0.000 0.000 0.254 120 D C -1.554 174.652 176.300 -0.156 0.000 1.204 120 D CA -1.161 52.736 54.000 -0.172 0.000 0.896 120 D CB 1.903 42.608 40.800 -0.159 0.000 1.136 120 D HN 0.255 nan 8.370 nan 0.000 0.499 121 P HA -0.196 nan 4.420 nan 0.000 0.220 121 P C 1.211 178.484 177.300 -0.044 0.000 1.144 121 P CA 1.513 64.545 63.100 -0.114 0.000 0.800 121 P CB 0.040 31.585 31.700 -0.258 0.000 0.772 122 K N -0.391 119.958 120.400 -0.084 0.000 2.280 122 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 122 K C 1.465 178.039 176.600 -0.044 0.000 1.047 122 K CA 1.902 58.159 56.287 -0.051 0.000 0.942 122 K CB -1.407 31.054 32.500 -0.064 0.000 0.739 122 K HN 0.182 nan 8.250 nan 0.000 0.457 123 T N -1.965 112.536 114.554 -0.087 0.000 3.155 123 T HA -0.022 4.328 4.350 -0.000 0.000 0.264 123 T C 1.718 176.478 174.700 0.100 0.000 1.160 123 T CA 0.662 62.679 62.100 -0.139 0.000 1.075 123 T CB -0.606 67.951 68.868 -0.518 0.000 0.921 123 T HN 0.358 nan 8.240 nan 0.000 0.533 124 C N 0.338 119.717 119.300 0.132 0.000 2.673 124 C HA 0.436 4.896 4.460 -0.000 0.000 0.264 124 C C 2.492 177.548 174.990 0.110 0.000 1.304 124 C CA -0.732 58.393 59.018 0.178 0.000 1.727 124 C CB -1.261 26.578 27.740 0.166 0.000 1.932 124 C HN 0.607 nan 8.230 nan 0.000 0.563 125 I N 2.251 122.863 120.570 0.070 0.000 2.194 125 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 125 I C -0.431 175.704 176.117 0.030 0.000 1.093 125 I CA 1.827 63.153 61.300 0.043 0.000 1.355 125 I CB -1.662 36.353 38.000 0.025 0.000 1.046 125 I HN 0.215 nan 8.210 nan 0.000 0.413 126 P HA -0.228 nan 4.420 nan 0.000 0.214 126 P C 1.519 178.810 177.300 -0.016 0.000 1.163 126 P CA 1.539 64.649 63.100 0.017 0.000 0.889 126 P CB 0.045 31.779 31.700 0.056 0.000 0.790 127 E N -0.452 119.756 120.200 0.014 0.000 2.110 127 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 127 E C 1.909 178.475 176.600 -0.058 0.000 0.988 127 E CA 0.891 57.272 56.400 -0.031 0.000 0.804 127 E CB -1.180 28.528 29.700 0.014 0.000 0.745 127 E HN 0.078 nan 8.360 nan 0.000 0.458 128 L N 0.426 121.646 121.223 -0.005 0.000 1.989 128 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 128 L C 2.136 178.980 176.870 -0.043 0.000 1.071 128 L CA 1.998 56.841 54.840 0.005 0.000 0.749 128 L CB -0.287 41.797 42.059 0.043 0.000 0.890 128 L HN 0.198 nan 8.230 nan 0.000 0.431 129 E N -0.309 119.861 120.200 -0.051 0.000 2.110 129 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 129 E C 2.107 178.613 176.600 -0.158 0.000 0.988 129 E CA 1.384 57.740 56.400 -0.074 0.000 0.804 129 E CB -0.135 29.532 29.700 -0.055 0.000 0.745 129 E HN 0.446 nan 8.360 nan 0.000 0.458 130 K N 0.867 121.134 120.400 -0.222 0.000 2.009 130 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 130 K C 2.205 178.433 176.600 -0.620 0.000 1.049 130 K CA 1.673 57.720 56.287 -0.400 0.000 0.929 130 K CB -0.203 32.045 32.500 -0.420 0.000 0.714 130 K HN 0.166 nan 8.250 nan 0.000 0.440 131 C N 0.394 119.365 119.300 -0.548 0.000 2.429 131 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 131 C C 2.657 177.430 174.990 -0.361 0.000 1.262 131 C CA 0.634 59.260 59.018 -0.654 0.000 1.733 131 C CB -0.541 26.911 27.740 -0.480 0.000 2.010 131 C HN 0.363 nan 8.230 nan 0.000 0.483 132 V N 0.835 120.663 119.914 -0.143 0.000 2.346 132 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 132 V C 2.307 178.381 176.094 -0.034 0.000 1.037 132 V CA 1.769 64.070 62.300 0.002 0.000 1.029 132 V CB -0.541 31.302 31.823 0.033 0.000 0.663 132 V HN 0.570 nan 8.190 nan 0.000 0.454 133 K N 0.048 120.385 120.400 -0.105 0.000 2.137 133 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 133 K C 2.154 178.676 176.600 -0.129 0.000 1.052 133 K CA 1.357 57.588 56.287 -0.093 0.000 0.961 133 K CB 0.056 32.499 32.500 -0.095 0.000 0.741 133 K HN 0.535 nan 8.250 nan 0.000 0.452 134 E N -0.306 119.733 120.200 -0.267 0.000 2.162 134 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 134 E C 1.184 177.609 176.600 -0.292 0.000 0.953 134 E CA 0.379 56.589 56.400 -0.316 0.000 0.849 134 E CB 0.240 29.642 29.700 -0.497 0.000 0.810 134 E HN 0.205 nan 8.360 nan 0.000 0.470 135 Y N -0.158 119.861 120.300 -0.468 0.000 2.517 135 Y HA 0.313 4.863 4.550 -0.000 0.000 0.281 135 Y C 1.588 177.520 175.900 0.053 0.000 1.125 135 Y CA 0.537 58.279 58.100 -0.598 0.000 1.283 135 Y CB 0.412 38.269 38.460 -1.006 0.000 1.042 135 Y HN 0.243 nan 8.280 nan 0.000 0.547 136 G N -0.271 108.654 108.800 0.208 0.000 2.147 136 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 136 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 136 G C -0.067 175.099 174.900 0.443 0.000 1.005 136 G CA -0.309 44.963 45.100 0.286 0.000 0.713 136 G HN 0.069 nan 8.290 nan 0.000 0.515 137 F N -0.413 119.632 119.950 0.158 0.000 2.496 137 F HA 0.391 4.918 4.527 -0.000 0.000 0.344 137 F C 1.771 177.650 175.800 0.131 0.000 1.155 137 F CA -0.231 57.863 58.000 0.158 0.000 1.302 137 F CB 1.295 40.390 39.000 0.159 0.000 1.159 137 F HN 0.295 nan 8.300 nan 0.000 0.595 138 V N -1.005 119.078 119.914 0.283 0.000 3.528 138 V HA 0.775 4.895 4.120 -0.000 0.000 0.294 138 V C 0.237 176.472 176.094 0.236 0.000 1.404 138 V CA 0.488 62.933 62.300 0.242 0.000 1.065 138 V CB -0.528 31.443 31.823 0.247 0.000 0.904 138 V HN 0.833 nan 8.190 nan 0.000 0.435 139 A N 0.868 123.818 122.820 0.218 0.000 2.540 139 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 139 A C -1.262 176.418 177.584 0.161 0.000 1.083 139 A CA -0.258 51.862 52.037 0.138 0.000 0.650 139 A CB 1.384 20.478 19.000 0.157 0.000 1.292 139 A HN 0.986 nan 8.150 nan 0.000 0.435 140 I N -1.983 118.655 120.570 0.114 0.000 2.934 140 I HA 0.681 4.850 4.170 -0.000 0.000 0.306 140 I C -1.382 174.785 176.117 0.085 0.000 1.110 140 I CA -1.034 60.340 61.300 0.124 0.000 1.019 140 I CB 2.443 40.515 38.000 0.121 0.000 1.227 140 I HN 0.381 nan 8.210 nan 0.000 0.434 141 N N 4.613 123.359 118.700 0.076 0.000 2.469 141 N HA 0.446 5.186 4.740 -0.000 0.000 0.253 141 N C -1.268 174.278 175.510 0.060 0.000 0.970 141 N CA -0.267 52.812 53.050 0.049 0.000 0.940 141 N CB 2.266 40.750 38.487 -0.006 0.000 1.128 141 N HN 0.611 nan 8.380 nan 0.000 0.503 142 L N 2.622 123.862 121.223 0.028 0.000 2.265 142 L HA 0.330 4.669 4.340 -0.000 0.000 0.289 142 L C -0.070 176.782 176.870 -0.030 0.000 1.033 142 L CA -0.549 54.284 54.840 -0.011 0.000 0.814 142 L CB 0.735 42.728 42.059 -0.110 0.000 1.203 142 L HN 0.362 nan 8.230 nan 0.000 0.423 143 N N 7.183 125.909 118.700 0.043 0.000 2.406 143 N HA 0.195 4.935 4.740 -0.000 0.000 0.251 143 N C -1.720 173.785 175.510 -0.009 0.000 1.069 143 N CA -1.758 51.334 53.050 0.070 0.000 0.947 143 N CB 1.545 40.125 38.487 0.155 0.000 1.111 143 N HN 0.400 nan 8.380 nan 0.000 0.497 144 P HA -0.021 nan 4.420 nan 0.000 0.223 144 P C -0.356 176.948 177.300 0.007 0.000 1.151 144 P CA 0.911 63.886 63.100 -0.208 0.000 0.787 144 P CB 0.532 32.074 31.700 -0.264 0.000 0.788 145 D N -0.053 120.390 120.400 0.072 0.000 2.468 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.272 145 D C -1.649 174.763 176.300 0.188 0.000 1.221 145 D CA -2.203 51.879 54.000 0.136 0.000 0.860 145 D CB 0.629 41.485 40.800 0.093 0.000 1.190 145 D HN -0.043 nan 8.370 nan 0.000 0.509 146 P HA -0.103 nan 4.420 nan 0.000 0.225 146 P C 1.064 178.472 177.300 0.178 0.000 1.148 146 P CA 0.518 63.734 63.100 0.193 0.000 0.779 146 P CB 0.438 32.261 31.700 0.205 0.000 0.780 147 S N -0.724 115.097 115.700 0.201 0.000 2.423 147 S HA 0.169 4.639 4.470 -0.000 0.000 0.231 147 S C 1.301 176.074 174.600 0.288 0.000 1.014 147 S CA 1.042 59.391 58.200 0.248 0.000 0.965 147 S CB -0.933 62.403 63.200 0.227 0.000 0.785 147 S HN 0.486 nan 8.310 nan 0.000 0.495 148 G N 0.149 109.066 108.800 0.195 0.000 2.828 148 G HA2 0.216 4.176 3.960 -0.000 0.000 0.262 148 G HA3 0.216 4.176 3.960 -0.000 0.000 0.262 148 G C 0.794 175.672 174.900 -0.038 0.000 1.033 148 G CA 0.035 45.173 45.100 0.063 0.000 1.248 148 G HN 1.128 nan 8.290 nan 0.000 0.551 149 G N 0.571 109.381 108.800 0.018 0.000 2.284 149 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 149 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 149 G C 1.099 176.160 174.900 0.269 0.000 0.997 149 G CA 1.302 46.465 45.100 0.106 0.000 0.621 149 G HN 1.125 nan 8.290 nan 0.000 0.534 150 H N -1.454 117.772 119.070 0.261 0.000 2.421 150 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 150 H C 1.720 177.287 175.328 0.399 0.000 1.087 150 H CA 1.906 58.097 56.048 0.238 0.000 1.330 150 H CB -0.127 29.733 29.762 0.163 0.000 1.388 150 H HN 0.706 nan 8.280 nan 0.000 0.526 151 W N -0.243 121.195 121.300 0.230 0.000 3.520 151 W HA -0.245 4.415 4.660 -0.000 0.000 0.305 151 W C 1.646 178.260 176.519 0.159 0.000 1.150 151 W CA 1.311 58.764 57.345 0.180 0.000 0.656 151 W CB -2.422 27.125 29.460 0.145 0.000 2.198 151 W HN 0.262 nan 8.180 nan 0.000 1.417 152 T N -4.414 110.342 114.554 0.337 0.000 3.148 152 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 152 T C 0.883 175.672 174.700 0.147 0.000 1.134 152 T CA 0.644 62.864 62.100 0.200 0.000 1.051 152 T CB 0.463 69.393 68.868 0.103 0.000 0.959 152 T HN 0.127 nan 8.240 nan 0.000 0.525 153 S N 2.848 118.651 115.700 0.171 0.000 2.578 153 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 153 S C -2.394 172.314 174.600 0.181 0.000 1.195 153 S CA -1.699 56.599 58.200 0.163 0.000 1.050 153 S CB 0.693 64.032 63.200 0.231 0.000 1.012 153 S HN 0.255 nan 8.310 nan 0.000 0.511 154 P HA 0.256 nan 4.420 nan 0.000 0.269 154 P C -2.687 174.830 177.300 0.362 0.000 1.215 154 P CA -1.233 61.994 63.100 0.211 0.000 0.780 154 P CB -0.476 31.296 31.700 0.119 0.000 0.898 155 P HA 0.059 nan 4.420 nan 0.000 0.270 155 P C 1.201 178.655 177.300 0.258 0.000 1.223 155 P CA -0.066 63.137 63.100 0.173 0.000 0.785 155 P CB 0.827 32.594 31.700 0.112 0.000 0.923 156 L N 1.154 122.374 121.223 -0.006 0.000 2.349 156 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 156 L C 2.206 179.230 176.870 0.257 0.000 1.130 156 L CA 1.999 56.752 54.840 -0.146 0.000 0.791 156 L CB -1.254 40.686 42.059 -0.199 0.000 0.918 156 L HN 0.526 nan 8.230 nan 0.000 0.444 157 T N -5.009 109.687 114.554 0.238 0.000 3.100 157 T HA -0.031 4.319 4.350 -0.000 0.000 0.253 157 T C 0.760 175.671 174.700 0.351 0.000 1.118 157 T CA -0.306 61.956 62.100 0.270 0.000 1.058 157 T CB -0.163 68.780 68.868 0.124 0.000 0.953 157 T HN 0.165 nan 8.240 nan 0.000 0.515 158 D N 1.299 121.932 120.400 0.388 0.000 2.382 158 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 158 D C 1.058 177.447 176.300 0.147 0.000 1.120 158 D CA -0.362 53.781 54.000 0.237 0.000 0.890 158 D CB 0.905 41.829 40.800 0.207 0.000 1.201 158 D HN -0.046 nan 8.370 nan 0.000 0.433 159 R N 2.951 123.345 120.500 -0.175 0.000 2.170 159 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 159 R C 1.829 177.993 176.300 -0.226 0.000 1.145 159 R CA 0.499 56.302 56.100 -0.496 0.000 0.984 159 R CB -0.536 29.524 30.300 -0.401 0.000 0.869 159 R HN 0.560 nan 8.270 nan 0.000 0.455 160 I N -0.214 120.239 120.570 -0.196 0.000 2.423 160 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 160 I C 1.257 177.170 176.117 -0.341 0.000 1.151 160 I CA 1.279 62.389 61.300 -0.316 0.000 1.421 160 I CB -0.133 37.568 38.000 -0.499 0.000 1.079 160 I HN 0.134 nan 8.210 nan 0.000 0.431 161 W N -1.552 119.715 121.300 -0.054 0.000 2.863 161 W HA 0.052 4.712 4.660 -0.000 0.000 0.258 161 W C 2.215 178.472 176.519 -0.437 0.000 1.298 161 W CA 0.132 57.305 57.345 -0.287 0.000 1.451 161 W CB -0.738 28.482 29.460 -0.400 0.000 1.107 161 W HN 0.074 nan 8.180 nan 0.000 0.641 162 Y N 1.123 121.396 120.300 -0.044 0.000 2.139 162 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 162 Y C -0.278 175.636 175.900 0.024 0.000 1.179 162 Y CA 0.830 59.010 58.100 0.133 0.000 1.161 162 Y CB -1.900 36.795 38.460 0.390 0.000 0.970 162 Y HN -0.104 nan 8.280 nan 0.000 0.511 163 P HA -0.230 nan 4.420 nan 0.000 0.216 163 P C 1.243 178.556 177.300 0.022 0.000 1.150 163 P CA 1.730 64.878 63.100 0.080 0.000 0.843 163 P CB -0.092 31.626 31.700 0.030 0.000 0.787 164 I N -2.825 117.711 120.570 -0.056 0.000 2.286 164 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 164 I C 2.101 178.206 176.117 -0.020 0.000 1.104 164 I CA 1.225 62.502 61.300 -0.038 0.000 1.397 164 I CB -0.721 37.262 38.000 -0.028 0.000 1.072 164 I HN -0.074 nan 8.210 nan 0.000 0.417 165 Y N 1.442 121.661 120.300 -0.135 0.000 2.207 165 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 165 Y C 2.609 178.255 175.900 -0.423 0.000 1.156 165 Y CA 0.578 58.381 58.100 -0.495 0.000 1.182 165 Y CB -0.951 36.730 38.460 -1.298 0.000 0.979 165 Y HN 0.200 nan 8.280 nan 0.000 0.521 166 E N 0.645 120.823 120.200 -0.037 0.000 2.051 166 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 166 E C 1.024 177.675 176.600 0.085 0.000 0.991 166 E CA 0.845 57.327 56.400 0.136 0.000 0.799 166 E CB -0.137 29.677 29.700 0.189 0.000 0.748 166 E HN 0.297 nan 8.360 nan 0.000 0.449 170 E N 0.944 121.176 120.200 0.054 0.000 2.051 170 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 170 E C 1.761 178.381 176.600 0.033 0.000 0.991 170 E CA 1.732 58.160 56.400 0.046 0.000 0.799 170 E CB 0.041 29.770 29.700 0.049 0.000 0.748 170 E HN 0.625 nan 8.360 nan 0.000 0.449 171 L N 0.523 121.765 121.223 0.032 0.000 2.591 171 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 171 L C 0.090 176.976 176.870 0.026 0.000 1.133 171 L CA 0.208 55.066 54.840 0.029 0.000 0.880 171 L CB -0.146 41.933 42.059 0.033 0.000 1.033 171 L HN 0.140 nan 8.230 nan 0.000 0.450 172 E N 1.445 121.656 120.200 0.017 0.000 2.246 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.211 172 E C -0.415 176.179 176.600 -0.010 0.000 1.278 172 E CA 0.361 56.762 56.400 0.001 0.000 0.694 172 E CB -1.333 28.371 29.700 0.007 0.000 1.166 172 E HN 0.598 nan 8.360 nan 0.000 0.370 173 I N -2.670 117.889 120.570 -0.018 0.000 2.545 173 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 173 I C -2.422 173.639 176.117 -0.093 0.000 1.040 173 I CA -2.540 58.734 61.300 -0.044 0.000 1.068 173 I CB 2.151 40.164 38.000 0.022 0.000 1.251 173 I HN -0.230 nan 8.210 nan 0.000 0.424 174 P HA 0.605 nan 4.420 nan 0.000 0.280 174 P C -0.878 176.369 177.300 -0.090 0.000 1.272 174 P CA -0.297 62.668 63.100 -0.225 0.000 0.819 174 P CB 1.933 33.301 31.700 -0.554 0.000 1.122 178 H N 5.803 124.865 119.070 -0.013 0.000 2.856 178 H HA 0.736 5.292 4.556 -0.000 0.000 0.355 178 H C -1.461 173.923 175.328 0.092 0.000 1.079 178 H CA -0.288 55.803 56.048 0.072 0.000 1.240 178 H CB 2.759 32.566 29.762 0.075 0.000 1.701 178 H HN 0.412 nan 8.280 nan 0.000 0.527 179 V N 2.087 122.047 119.914 0.076 0.000 2.975 179 V HA 0.609 4.729 4.120 -0.000 0.000 0.318 179 V C 0.573 176.812 176.094 0.242 0.000 1.077 179 V CA -0.843 61.577 62.300 0.199 0.000 1.000 179 V CB 1.330 33.300 31.823 0.245 0.000 1.066 179 V HN 0.750 nan 8.190 nan 0.000 0.452 191 G N 1.153 109.964 108.800 0.019 0.000 2.501 191 G HA2 0.237 4.197 3.960 -0.000 0.000 0.220 191 G HA3 0.237 4.197 3.960 -0.000 0.000 0.220 191 G C 0.834 175.711 174.900 -0.038 0.000 1.114 191 G CA 1.167 46.283 45.100 0.027 0.000 0.757 191 G HN 0.832 nan 8.290 nan 0.000 0.559 192 A N -0.962 121.743 122.820 -0.191 0.000 2.573 192 A HA 0.481 4.801 4.320 -0.000 0.000 0.269 192 A C 0.816 178.071 177.584 -0.548 0.000 0.901 192 A CA 0.281 51.955 52.037 -0.605 0.000 1.066 192 A CB -0.336 18.405 19.000 -0.432 0.000 1.221 192 A HN 0.319 nan 8.150 nan 0.000 0.483 193 H N -0.168 118.712 119.070 -0.316 0.000 2.421 193 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 193 H C 1.641 176.901 175.328 -0.114 0.000 1.087 193 H CA 3.038 59.014 56.048 -0.119 0.000 1.330 193 H CB -0.178 29.598 29.762 0.023 0.000 1.388 193 H HN 0.793 nan 8.280 nan 0.000 0.526 194 Y N -1.107 119.170 120.300 -0.038 0.000 2.274 194 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 194 Y C 2.151 177.929 175.900 -0.203 0.000 1.145 194 Y CA 0.894 58.910 58.100 -0.141 0.000 1.203 194 Y CB -0.973 37.353 38.460 -0.223 0.000 0.984 194 Y HN 0.141 nan 8.280 nan 0.000 0.533 195 L N 0.860 121.768 121.223 -0.526 0.000 2.056 195 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 195 L C 2.060 178.842 176.870 -0.146 0.000 1.078 195 L CA 1.846 56.507 54.840 -0.298 0.000 0.749 195 L CB -0.695 41.135 42.059 -0.382 0.000 0.901 195 L HN 0.394 nan 8.230 nan 0.000 0.433 196 N N 0.021 118.609 118.700 -0.186 0.000 2.142 196 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 196 N C 1.976 177.472 175.510 -0.023 0.000 1.023 196 N CA 0.966 53.973 53.050 -0.072 0.000 0.852 196 N CB -0.160 38.269 38.487 -0.096 0.000 0.998 196 N HN 0.294 nan 8.380 nan 0.000 0.424 197 A N 1.699 124.437 122.820 -0.136 0.000 1.940 197 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 197 A C 1.659 179.227 177.584 -0.028 0.000 1.176 197 A CA 1.593 53.568 52.037 -0.104 0.000 0.631 197 A CB -0.327 18.620 19.000 -0.087 0.000 0.814 197 A HN 0.176 nan 8.150 nan 0.000 0.446 198 D N -0.362 120.050 120.400 0.020 0.000 2.084 198 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 198 D C 2.036 178.378 176.300 0.071 0.000 0.990 198 D CA 1.987 56.019 54.000 0.054 0.000 0.826 198 D CB -0.892 39.947 40.800 0.066 0.000 0.971 198 D HN 0.411 nan 8.370 nan 0.000 0.453 199 T N 0.523 115.122 114.554 0.076 0.000 2.746 199 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 199 T C 2.067 176.911 174.700 0.240 0.000 1.039 199 T CA 1.713 63.909 62.100 0.160 0.000 1.142 199 T CB -0.550 68.440 68.868 0.203 0.000 0.866 199 T HN 0.144 nan 8.240 nan 0.000 0.444 200 T N 2.039 116.691 114.554 0.165 0.000 2.708 200 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 200 T C 2.431 177.165 174.700 0.057 0.000 1.037 200 T CA 1.200 63.366 62.100 0.109 0.000 1.146 200 T CB -0.608 68.198 68.868 -0.102 0.000 0.865 200 T HN 0.443 nan 8.240 nan 0.000 0.435 201 A N 1.014 123.846 122.820 0.020 0.000 1.908 201 A HA 0.042 4.361 4.320 -0.000 0.000 0.218 201 A C 1.117 178.780 177.584 0.131 0.000 1.181 201 A CA 0.824 52.867 52.037 0.011 0.000 0.627 201 A CB -0.840 18.146 19.000 -0.024 0.000 0.818 201 A HN 0.447 nan 8.150 nan 0.000 0.445 205 C N 1.008 120.260 119.300 -0.081 0.000 2.440 205 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 205 C C 2.523 177.398 174.990 -0.192 0.000 1.295 205 C CA 0.971 59.877 59.018 -0.188 0.000 1.738 205 C CB -0.567 27.069 27.740 -0.174 0.000 1.987 205 C HN 0.323 nan 8.230 nan 0.000 0.492 206 V N 1.463 121.270 119.914 -0.178 0.000 2.343 206 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 206 V C 2.721 178.927 176.094 0.186 0.000 1.051 206 V CA 2.226 64.535 62.300 0.016 0.000 1.036 206 V CB -1.232 30.590 31.823 -0.002 0.000 0.654 206 V HN 0.583 nan 8.190 nan 0.000 0.451 207 A N -0.193 122.685 122.820 0.096 0.000 1.972 207 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 207 A C 1.700 179.335 177.584 0.086 0.000 1.169 207 A CA 1.708 53.797 52.037 0.086 0.000 0.635 207 A CB -0.741 18.303 19.000 0.074 0.000 0.810 207 A HN 0.563 nan 8.150 nan 0.000 0.446 208 G N -1.739 107.107 108.800 0.076 0.000 2.849 208 G HA2 0.438 4.398 3.960 -0.000 0.000 0.174 208 G HA3 0.438 4.398 3.960 -0.000 0.000 0.174 208 G C -0.878 174.089 174.900 0.111 0.000 1.370 208 G CA 0.543 45.682 45.100 0.065 0.000 1.040 208 G HN 0.117 nan 8.290 nan 0.000 0.582 209 D N -1.642 118.779 120.400 0.035 0.000 3.602 209 D HA 0.068 4.708 4.640 -0.000 0.000 0.275 209 D C 1.074 177.324 176.300 -0.084 0.000 1.348 209 D CA -0.542 53.483 54.000 0.042 0.000 0.768 209 D CB 0.213 41.091 40.800 0.130 0.000 1.373 209 D HN 0.149 nan 8.370 nan 0.000 0.683 210 L N 0.588 121.628 121.223 -0.306 0.000 2.046 210 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 210 L C 1.235 177.911 176.870 -0.324 0.000 1.077 210 L CA 1.859 56.501 54.840 -0.329 0.000 0.747 210 L CB -0.527 41.175 42.059 -0.596 0.000 0.896 210 L HN 0.146 nan 8.230 nan 0.000 0.432 211 F N 0.031 119.916 119.950 -0.109 0.000 2.722 211 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 211 F C 2.323 178.073 175.800 -0.084 0.000 1.175 211 F CA 0.796 58.719 58.000 -0.128 0.000 1.462 211 F CB -1.117 37.768 39.000 -0.193 0.000 1.111 211 F HN 0.205 nan 8.300 nan 0.000 0.592 212 K N 0.554 120.980 120.400 0.043 0.000 2.103 212 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 212 K C 1.201 177.760 176.600 -0.068 0.000 1.052 212 K CA 1.616 57.912 56.287 0.015 0.000 0.945 212 K CB -0.016 32.497 32.500 0.022 0.000 0.722 212 K HN 0.086 nan 8.250 nan 0.000 0.443 213 D N -0.511 119.793 120.400 -0.161 0.000 2.305 213 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 213 D C -0.203 175.659 176.300 -0.730 0.000 0.974 213 D CA 0.726 54.464 54.000 -0.437 0.000 0.871 213 D CB 0.290 40.763 40.800 -0.544 0.000 0.947 213 D HN 0.121 nan 8.370 nan 0.000 0.516 214 F N -0.104 119.775 119.950 -0.118 0.000 2.622 214 F HA 0.306 4.833 4.527 -0.000 0.000 0.338 214 F C -1.864 173.912 175.800 -0.040 0.000 1.334 214 F CA -2.131 55.800 58.000 -0.115 0.000 1.179 214 F CB 1.846 40.711 39.000 -0.225 0.000 1.471 214 F HN -0.231 nan 8.300 nan 0.000 0.576 215 P HA -0.157 nan 4.420 nan 0.000 0.218 215 P C 1.218 178.513 177.300 -0.010 0.000 1.148 215 P CA 1.434 64.554 63.100 0.033 0.000 0.822 215 P CB 0.386 32.090 31.700 0.006 0.000 0.784 216 E N -1.290 118.919 120.200 0.015 0.000 2.474 216 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 216 E C 0.636 177.199 176.600 -0.062 0.000 1.041 216 E CA -0.232 56.155 56.400 -0.020 0.000 0.874 216 E CB -0.399 29.304 29.700 0.006 0.000 0.914 216 E HN 0.209 nan 8.360 nan 0.000 0.498 217 L N 1.875 123.056 121.223 -0.069 0.000 2.490 217 L HA 0.025 4.365 4.340 -0.000 0.000 0.274 217 L C -0.138 176.546 176.870 -0.311 0.000 1.201 217 L CA 0.767 55.487 54.840 -0.199 0.000 0.869 217 L CB 0.296 42.179 42.059 -0.294 0.000 1.123 217 L HN -0.219 nan 8.230 nan 0.000 0.484 218 K N 5.093 125.338 120.400 -0.259 0.000 2.471 218 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 218 K C -1.526 175.101 176.600 0.046 0.000 0.938 218 K CA -0.558 55.641 56.287 -0.146 0.000 0.796 218 K CB 1.656 34.121 32.500 -0.059 0.000 1.161 218 K HN 0.208 nan 8.250 nan 0.000 0.425 219 F N 1.275 121.269 119.950 0.073 0.000 2.480 219 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 219 F C 0.070 175.973 175.800 0.172 0.000 1.091 219 F CA -1.376 56.681 58.000 0.094 0.000 0.972 219 F CB 1.772 40.848 39.000 0.126 0.000 1.150 219 F HN 0.040 nan 8.300 nan 0.000 0.467 220 V N 4.845 124.957 119.914 0.329 0.000 2.409 220 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 220 V C -0.085 176.153 176.094 0.239 0.000 1.020 220 V CA -0.640 61.831 62.300 0.285 0.000 0.848 220 V CB 1.710 33.648 31.823 0.192 0.000 0.990 220 V HN 0.497 nan 8.190 nan 0.000 0.430 221 I N 8.429 129.207 120.570 0.346 0.000 2.312 221 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 221 I C -1.990 174.224 176.117 0.162 0.000 1.008 221 I CA -1.848 59.612 61.300 0.267 0.000 1.226 221 I CB 2.187 40.416 38.000 0.383 0.000 1.371 221 I HN 0.430 nan 8.210 nan 0.000 0.468 222 P HA 0.105 nan 4.420 nan 0.000 0.275 222 P C -0.678 176.528 177.300 -0.156 0.000 1.266 222 P CA 0.027 63.031 63.100 -0.161 0.000 0.793 222 P CB 0.273 31.738 31.700 -0.392 0.000 1.074 223 H N -1.623 117.496 119.070 0.082 0.000 2.770 223 H HA -0.109 4.447 4.556 -0.000 0.000 0.309 223 H C 1.095 176.369 175.328 -0.091 0.000 1.206 223 H CA 0.760 56.799 56.048 -0.016 0.000 1.147 223 H CB -2.619 27.163 29.762 0.033 0.000 1.422 223 H HN 0.901 nan 8.280 nan 0.000 0.420 224 G N -0.946 107.829 108.800 -0.042 0.000 2.225 224 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.267 224 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.267 224 G C 1.285 175.890 174.900 -0.492 0.000 1.024 224 G CA 1.220 46.243 45.100 -0.129 0.000 0.784 224 G HN 1.927 nan 8.290 nan 0.000 0.507 225 G N -2.170 106.239 108.800 -0.651 0.000 2.137 225 G HA2 0.292 4.252 3.960 -0.000 0.000 0.237 225 G HA3 0.292 4.252 3.960 -0.000 0.000 0.237 225 G C 1.665 176.246 174.900 -0.531 0.000 1.002 225 G CA 0.454 44.843 45.100 -1.185 0.000 0.702 225 G HN 2.706 nan 8.290 nan 0.000 0.515 226 G N -0.175 108.501 108.800 -0.206 0.000 2.675 226 G HA2 0.073 4.033 3.960 -0.000 0.000 0.312 226 G HA3 0.073 4.033 3.960 -0.000 0.000 0.312 226 G C 1.283 176.147 174.900 -0.059 0.000 1.186 226 G CA 2.540 47.594 45.100 -0.076 0.000 0.965 226 G HN 2.107 nan 8.290 nan 0.000 0.548 227 A N -0.872 121.957 122.820 0.014 0.000 2.469 227 A HA 0.696 5.015 4.320 -0.000 0.000 0.245 227 A C 2.137 179.865 177.584 0.241 0.000 1.221 227 A CA 1.406 53.555 52.037 0.186 0.000 0.946 227 A CB 0.354 19.555 19.000 0.334 0.000 1.049 227 A HN 1.268 nan 8.150 nan 0.000 0.529 228 V N 1.156 121.042 119.914 -0.047 0.000 2.255 228 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 228 V C -0.200 175.969 176.094 0.125 0.000 1.051 228 V CA 2.809 65.001 62.300 -0.179 0.000 1.018 228 V CB -1.384 29.937 31.823 -0.836 0.000 0.641 228 V HN 0.356 nan 8.190 nan 0.000 0.445 229 P HA -0.183 nan 4.420 nan 0.000 0.217 229 P C 1.617 179.023 177.300 0.176 0.000 1.150 229 P CA 1.320 64.440 63.100 0.033 0.000 0.832 229 P CB -0.148 31.488 31.700 -0.106 0.000 0.787 230 Y N -0.470 119.830 120.300 -0.001 0.000 2.352 230 Y HA -0.151 4.399 4.550 -0.000 0.000 0.292 230 Y C 1.293 177.068 175.900 -0.208 0.000 1.136 230 Y CA 1.464 59.494 58.100 -0.116 0.000 1.227 230 Y CB -0.579 37.772 38.460 -0.183 0.000 0.991 230 Y HN 0.150 nan 8.280 nan 0.000 0.545 231 H N -1.579 117.614 119.070 0.205 0.000 2.467 231 H HA -0.027 4.529 4.556 -0.000 0.000 0.275 231 H C 1.405 176.980 175.328 0.412 0.000 1.131 231 H CA -0.536 55.610 56.048 0.164 0.000 0.989 231 H CB -0.825 29.044 29.762 0.179 0.000 1.696 231 H HN 0.571 nan 8.280 nan 0.000 0.574 232 W N 1.525 122.958 121.300 0.221 0.000 2.321 232 W HA -0.181 4.479 4.660 -0.000 0.000 0.306 232 W C 1.822 178.480 176.519 0.231 0.000 1.217 232 W CA 1.628 59.119 57.345 0.243 0.000 1.257 232 W CB -0.069 29.467 29.460 0.126 0.000 1.145 232 W HN 0.380 nan 8.180 nan 0.000 0.509 233 G N 0.413 109.338 108.800 0.209 0.000 2.440 233 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 233 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 233 G C 1.540 176.437 174.900 -0.005 0.000 1.154 233 G CA 1.128 46.263 45.100 0.059 0.000 0.767 233 G HN 0.254 nan 8.290 nan 0.000 0.552 234 R N -0.661 119.850 120.500 0.018 0.000 2.091 234 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 234 R C 2.312 178.493 176.300 -0.199 0.000 1.136 234 R CA 1.389 57.422 56.100 -0.110 0.000 0.959 234 R CB -0.382 29.813 30.300 -0.175 0.000 0.856 234 R HN 0.402 nan 8.270 nan 0.000 0.437 235 F N 0.254 120.176 119.950 -0.047 0.000 2.186 235 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 235 F C 2.562 178.247 175.800 -0.191 0.000 1.090 235 F CA 1.309 59.267 58.000 -0.071 0.000 1.307 235 F CB -0.093 38.902 39.000 -0.009 0.000 1.019 235 F HN -0.047 nan 8.300 nan 0.000 0.489 236 R N -0.135 120.259 120.500 -0.176 0.000 2.096 236 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 236 R C 2.553 178.796 176.300 -0.094 0.000 1.127 236 R CA 1.178 57.157 56.100 -0.202 0.000 0.968 236 R CB -1.082 29.063 30.300 -0.258 0.000 0.861 236 R HN 0.378 nan 8.270 nan 0.000 0.440 237 G N 0.858 109.608 108.800 -0.082 0.000 2.408 237 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 237 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 237 G C 1.416 176.279 174.900 -0.062 0.000 1.150 237 G CA 0.297 45.359 45.100 -0.063 0.000 0.776 237 G HN 0.119 nan 8.290 nan 0.000 0.542 238 L N 0.570 121.749 121.223 -0.074 0.000 2.093 238 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 238 L C 3.360 180.213 176.870 -0.028 0.000 1.085 238 L CA 0.803 55.606 54.840 -0.060 0.000 0.755 238 L CB -0.322 41.683 42.059 -0.089 0.000 0.904 238 L HN 0.295 nan 8.230 nan 0.000 0.435 239 A N -0.477 122.333 122.820 -0.016 0.000 1.933 239 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 239 A C 2.233 179.789 177.584 -0.047 0.000 1.175 239 A CA 1.507 53.530 52.037 -0.023 0.000 0.628 239 A CB -0.392 18.598 19.000 -0.017 0.000 0.814 239 A HN 0.446 nan 8.150 nan 0.000 0.444 240 Q N -0.182 119.592 119.800 -0.043 0.000 2.050 240 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 240 Q C 0.579 176.556 176.000 -0.038 0.000 0.980 240 Q CA 0.739 56.518 55.803 -0.040 0.000 0.840 240 Q CB -0.127 28.591 28.738 -0.035 0.000 0.898 240 Q HN 0.605 nan 8.270 nan 0.000 0.424 244 K N 1.218 121.539 120.400 -0.132 0.000 2.090 244 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 244 K C -2.234 174.248 176.600 -0.197 0.000 1.004 244 K CA -1.743 54.395 56.287 -0.249 0.000 0.919 244 K CB 0.419 32.696 32.500 -0.371 0.000 1.045 244 K HN -0.126 nan 8.250 nan 0.000 0.471 245 P HA 0.141 nan 4.420 nan 0.000 0.274 245 P C -0.177 177.099 177.300 -0.040 0.000 1.260 245 P CA -0.398 62.648 63.100 -0.090 0.000 0.793 245 P CB 0.385 32.059 31.700 -0.043 0.000 1.048 246 L N 0.853 122.082 121.223 0.010 0.000 2.483 246 L HA -0.012 4.328 4.340 -0.000 0.000 0.276 246 L C 1.977 178.901 176.870 0.090 0.000 1.213 246 L CA -0.033 54.829 54.840 0.036 0.000 0.843 246 L CB -0.176 41.910 42.059 0.046 0.000 1.107 246 L HN 0.401 nan 8.230 nan 0.000 0.487 247 L N 1.472 122.751 121.223 0.093 0.000 2.081 247 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 247 L C 2.212 179.186 176.870 0.174 0.000 1.080 247 L CA 1.330 56.263 54.840 0.155 0.000 0.754 247 L CB -0.337 41.789 42.059 0.112 0.000 0.893 247 L HN 0.713 nan 8.230 nan 0.000 0.433 248 E N 0.083 120.382 120.200 0.165 0.000 2.130 248 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 248 E C 1.730 178.360 176.600 0.052 0.000 0.998 248 E CA 1.587 58.055 56.400 0.112 0.000 0.806 248 E CB -0.075 29.686 29.700 0.102 0.000 0.738 248 E HN 0.532 nan 8.360 nan 0.000 0.459 249 D N -1.594 118.848 120.400 0.071 0.000 2.323 249 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 249 D C 1.750 178.106 176.300 0.093 0.000 0.973 249 D CA 0.478 54.511 54.000 0.055 0.000 0.890 249 D CB -0.254 40.579 40.800 0.056 0.000 1.011 249 D HN 0.317 nan 8.370 nan 0.000 0.499 250 H N 0.900 119.980 119.070 0.016 0.000 2.389 250 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 250 H C 1.746 177.118 175.328 0.074 0.000 1.081 250 H CA 1.725 57.796 56.048 0.037 0.000 1.345 250 H CB 0.721 30.496 29.762 0.022 0.000 1.393 250 H HN 0.074 nan 8.280 nan 0.000 0.520 251 V N -2.804 117.074 119.914 -0.060 0.000 3.294 251 V HA 0.112 4.232 4.120 -0.000 0.000 0.255 251 V C 1.775 177.700 176.094 -0.282 0.000 1.528 251 V CA -0.105 62.093 62.300 -0.170 0.000 1.086 251 V CB -0.085 31.651 31.823 -0.146 0.000 0.906 251 V HN 0.124 nan 8.190 nan 0.000 0.433 252 L N 1.647 122.768 121.223 -0.171 0.000 2.700 252 L HA 0.155 4.495 4.340 -0.000 0.000 0.240 252 L C 1.645 178.255 176.870 -0.434 0.000 1.162 252 L CA 0.735 55.394 54.840 -0.301 0.000 0.874 252 L CB -0.625 41.352 42.059 -0.138 0.000 1.001 252 L HN 0.449 nan 8.230 nan 0.000 0.447 253 N N -0.454 118.012 118.700 -0.390 0.000 2.236 253 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 253 N C 0.895 176.151 175.510 -0.424 0.000 1.114 253 N CA 0.321 53.182 53.050 -0.316 0.000 0.859 253 N CB 0.472 38.846 38.487 -0.188 0.000 0.982 253 N HN 0.440 nan 8.380 nan 0.000 0.493 254 N N -0.228 118.034 118.700 -0.730 0.000 2.211 254 N HA 0.222 4.962 4.740 -0.000 0.000 0.216 254 N C -0.167 174.933 175.510 -0.685 0.000 1.240 254 N CA 0.059 52.579 53.050 -0.883 0.000 0.895 254 N CB 1.931 39.164 38.487 -2.089 0.000 1.102 254 N HN 0.063 nan 8.380 nan 0.000 0.498 255 I N 1.322 121.445 120.570 -0.745 0.000 2.404 255 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 255 I C -1.112 174.492 176.117 -0.855 0.000 0.992 255 I CA -0.563 60.492 61.300 -0.408 0.000 1.149 255 I CB 1.168 39.126 38.000 -0.070 0.000 1.315 255 I HN -0.239 nan 8.210 nan 0.000 0.446 256 F N 4.721 124.573 119.950 -0.164 0.000 2.577 256 F HA 0.589 5.115 4.527 -0.000 0.000 0.318 256 F C -0.494 175.291 175.800 -0.026 0.000 1.065 256 F CA -0.649 57.227 58.000 -0.206 0.000 0.929 256 F CB 1.758 40.725 39.000 -0.055 0.000 1.237 256 F HN 0.150 nan 8.300 nan 0.000 0.468 257 F N 0.746 120.798 119.950 0.169 0.000 2.532 257 F HA 0.351 4.878 4.527 -0.000 0.000 0.321 257 F C -0.296 175.554 175.800 0.084 0.000 1.089 257 F CA -1.201 56.847 58.000 0.080 0.000 0.926 257 F CB 1.863 40.855 39.000 -0.014 0.000 1.168 257 F HN 0.485 nan 8.300 nan 0.000 0.459 258 D N -0.876 119.673 120.400 0.249 0.000 2.388 258 D HA 0.140 4.780 4.640 -0.000 0.000 0.254 258 D C 0.480 176.841 176.300 0.101 0.000 1.111 258 D CA -0.621 53.463 54.000 0.141 0.000 0.993 258 D CB 1.144 41.997 40.800 0.087 0.000 1.118 258 D HN 0.505 nan 8.370 nan 0.000 0.502 259 T N -2.785 111.807 114.554 0.063 0.000 3.312 259 T HA 0.146 4.496 4.350 -0.000 0.000 0.251 259 T C 0.370 175.115 174.700 0.075 0.000 1.012 259 T CA -0.719 61.431 62.100 0.084 0.000 0.925 259 T CB -1.511 67.449 68.868 0.153 0.000 1.049 259 T HN 0.363 nan 8.240 nan 0.000 0.583 260 C N 2.657 121.969 119.300 0.019 0.000 3.183 260 C HA 0.459 4.919 4.460 -0.000 0.000 0.545 260 C C 0.446 175.368 174.990 -0.114 0.000 1.044 260 C CA -0.811 58.199 59.018 -0.014 0.000 1.117 260 C CB -2.334 25.339 27.740 -0.111 0.000 1.393 260 C HN 0.508 nan 8.230 nan 0.000 0.611 261 V N 2.649 122.598 119.914 0.058 0.000 2.376 261 V HA 0.208 4.328 4.120 -0.000 0.000 0.287 261 V C -0.317 175.966 176.094 0.315 0.000 1.015 261 V CA -0.472 61.867 62.300 0.065 0.000 0.834 261 V CB 0.941 32.804 31.823 0.066 0.000 1.001 261 V HN 0.495 nan 8.190 nan 0.000 0.428 262 Y N 4.892 125.325 120.300 0.221 0.000 2.706 262 Y HA 0.303 4.853 4.550 -0.000 0.000 0.362 262 Y C 0.922 176.937 175.900 0.190 0.000 1.107 262 Y CA -0.727 57.546 58.100 0.288 0.000 1.477 262 Y CB -1.275 37.341 38.460 0.261 0.000 1.326 262 Y HN 0.881 nan 8.280 nan 0.000 0.499 263 H N -4.804 114.066 119.070 -0.332 0.000 3.060 263 H HA 0.270 4.826 4.556 -0.000 0.000 0.330 263 H C 0.466 175.337 175.328 -0.762 0.000 1.305 263 H CA -0.902 54.826 56.048 -0.534 0.000 1.209 263 H CB 0.863 30.557 29.762 -0.113 0.000 1.913 263 H HN -0.123 nan 8.280 nan 0.000 0.534 264 Q N 1.159 120.594 119.800 -0.608 0.000 2.096 264 Q HA 0.014 4.353 4.340 -0.000 0.000 0.204 264 Q C -1.046 174.742 176.000 -0.354 0.000 0.982 264 Q CA 2.228 57.815 55.803 -0.360 0.000 0.850 264 Q CB -1.082 27.635 28.738 -0.035 0.000 0.901 264 Q HN 0.626 nan 8.270 nan 0.000 0.422 265 P HA -0.068 nan 4.420 nan 0.000 0.217 265 P C 0.990 177.991 177.300 -0.498 0.000 1.150 265 P CA 1.882 64.750 63.100 -0.387 0.000 0.832 265 P CB -0.363 31.174 31.700 -0.273 0.000 0.787 266 G N -0.180 108.033 108.800 -0.979 0.000 2.402 266 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 266 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 266 G C 1.463 176.211 174.900 -0.252 0.000 1.162 266 G CA 0.373 45.161 45.100 -0.521 0.000 0.777 266 G HN 0.128 nan 8.290 nan 0.000 0.539 267 I N 1.700 122.120 120.570 -0.250 0.000 2.226 267 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 267 I C 2.168 178.242 176.117 -0.072 0.000 1.100 267 I CA 1.253 62.500 61.300 -0.087 0.000 1.374 267 I CB -0.757 37.239 38.000 -0.007 0.000 1.057 267 I HN 0.111 nan 8.210 nan 0.000 0.413 268 D N 0.646 120.985 120.400 -0.102 0.000 2.144 268 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 268 D C 2.131 178.394 176.300 -0.061 0.000 0.984 268 D CA 0.902 54.863 54.000 -0.065 0.000 0.834 268 D CB -0.276 40.486 40.800 -0.064 0.000 0.955 268 D HN 0.204 nan 8.370 nan 0.000 0.465 269 L N 0.675 121.852 121.223 -0.078 0.000 2.027 269 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 269 L C 2.098 178.933 176.870 -0.060 0.000 1.074 269 L CA 1.258 56.069 54.840 -0.048 0.000 0.745 269 L CB -0.843 41.200 42.059 -0.027 0.000 0.898 269 L HN 0.000 nan 8.230 nan 0.000 0.433 270 L N 0.391 121.575 121.223 -0.065 0.000 2.013 270 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 270 L C 1.963 178.789 176.870 -0.073 0.000 1.073 270 L CA 1.926 56.727 54.840 -0.064 0.000 0.753 270 L CB -1.102 40.942 42.059 -0.026 0.000 0.890 270 L HN 0.423 nan 8.230 nan 0.000 0.432 271 N N -1.335 117.334 118.700 -0.052 0.000 2.521 271 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 271 N C 1.330 176.806 175.510 -0.056 0.000 1.146 271 N CA 1.100 54.120 53.050 -0.049 0.000 0.893 271 N CB 0.026 38.495 38.487 -0.030 0.000 0.975 271 N HN 0.465 nan 8.380 nan 0.000 0.451 272 T N -0.627 113.889 114.554 -0.062 0.000 3.033 272 T HA 0.018 4.368 4.350 -0.000 0.000 0.248 272 T C 1.931 176.587 174.700 -0.073 0.000 1.040 272 T CA 0.620 62.691 62.100 -0.048 0.000 1.133 272 T CB 0.336 69.188 68.868 -0.026 0.000 0.895 272 T HN 0.194 nan 8.240 nan 0.000 0.465 273 V N -1.835 117.992 119.914 -0.143 0.000 3.635 273 V HA 0.454 4.574 4.120 -0.000 0.000 0.266 273 V C 0.201 176.004 176.094 -0.484 0.000 1.316 273 V CA -0.283 61.856 62.300 -0.268 0.000 1.060 273 V CB 0.019 31.651 31.823 -0.318 0.000 0.820 273 V HN 0.135 nan 8.190 nan 0.000 0.447 274 I N 2.387 122.730 120.570 -0.379 0.000 2.354 274 I HA 0.569 4.738 4.170 -0.000 0.000 0.292 274 I C -2.529 173.467 176.117 -0.202 0.000 0.989 274 I CA -2.683 58.386 61.300 -0.385 0.000 1.188 274 I CB 0.917 38.744 38.000 -0.290 0.000 1.342 274 I HN 0.106 nan 8.210 nan 0.000 0.457 275 P HA 0.032 nan 4.420 nan 0.000 0.266 275 P C 1.275 178.533 177.300 -0.070 0.000 1.193 275 P CA -0.121 62.924 63.100 -0.092 0.000 0.770 275 P CB 0.868 32.523 31.700 -0.075 0.000 0.836 276 V N 1.800 121.689 119.914 -0.041 0.000 2.392 276 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 276 V C 1.521 177.619 176.094 0.008 0.000 1.059 276 V CA 2.013 64.299 62.300 -0.022 0.000 1.051 276 V CB -0.954 30.854 31.823 -0.025 0.000 0.658 276 V HN 0.576 nan 8.190 nan 0.000 0.455 277 D N 0.314 120.724 120.400 0.016 0.000 2.265 277 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 277 D C 1.679 178.081 176.300 0.170 0.000 0.977 277 D CA 0.999 55.044 54.000 0.075 0.000 0.871 277 D CB -0.321 40.517 40.800 0.063 0.000 0.925 277 D HN 0.491 nan 8.370 nan 0.000 0.485 278 N N 0.012 118.744 118.700 0.054 0.000 2.270 278 N HA 0.027 4.767 4.740 -0.000 0.000 0.198 278 N C -0.438 175.134 175.510 0.103 0.000 1.117 278 N CA 0.061 53.128 53.050 0.029 0.000 0.845 278 N CB 1.847 40.127 38.487 -0.344 0.000 0.980 278 N HN -0.012 nan 8.380 nan 0.000 0.486 279 V N 2.186 122.167 119.914 0.113 0.000 2.384 279 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 279 V C -0.392 175.783 176.094 0.134 0.000 1.020 279 V CA -0.654 61.718 62.300 0.120 0.000 0.850 279 V CB 1.715 33.577 31.823 0.066 0.000 0.987 279 V HN -0.039 nan 8.190 nan 0.000 0.436 280 L N 5.103 126.423 121.223 0.162 0.000 2.341 280 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 280 L C -0.367 176.608 176.870 0.176 0.000 1.005 280 L CA -0.266 54.665 54.840 0.151 0.000 0.818 280 L CB 1.515 43.654 42.059 0.134 0.000 1.259 280 L HN 0.567 nan 8.230 nan 0.000 0.418 281 F N 3.302 123.295 119.950 0.072 0.000 2.563 281 F HA 0.515 5.042 4.527 -0.000 0.000 0.363 281 F C 0.354 176.214 175.800 0.101 0.000 1.123 281 F CA 0.193 58.260 58.000 0.111 0.000 1.307 281 F CB 0.428 39.544 39.000 0.194 0.000 1.115 281 F HN 0.620 nan 8.300 nan 0.000 0.592 282 A N 3.346 125.606 122.820 -0.934 0.000 2.597 282 A HA 0.509 4.829 4.320 -0.000 0.000 0.292 282 A C -0.316 176.852 177.584 -0.693 0.000 1.057 282 A CA -0.017 51.626 52.037 -0.658 0.000 0.674 282 A CB 0.779 19.686 19.000 -0.155 0.000 1.278 282 A HN 1.117 nan 8.150 nan 0.000 0.416 283 S N 0.089 115.553 115.700 -0.394 0.000 2.648 283 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 283 S C 0.365 174.967 174.600 0.004 0.000 1.082 283 S CA 1.127 59.248 58.200 -0.132 0.000 1.116 283 S CB -0.361 62.772 63.200 -0.112 0.000 1.040 283 S HN 1.686 nan 8.310 nan 0.000 0.572 287 G N 0.711 109.565 108.800 0.089 0.000 3.387 287 G HA2 0.637 4.597 3.960 -0.000 0.000 0.194 287 G HA3 0.637 4.597 3.960 -0.000 0.000 0.194 287 G C 1.021 175.979 174.900 0.098 0.000 1.417 287 G CA 0.626 45.785 45.100 0.098 0.000 0.777 287 G HN 0.155 nan 8.290 nan 0.000 0.721 288 A N -0.846 122.038 122.820 0.107 0.000 1.858 288 A HA 0.296 4.615 4.320 -0.000 0.000 0.216 288 A C 0.896 178.562 177.584 0.136 0.000 1.190 288 A CA 1.539 53.643 52.037 0.112 0.000 0.617 288 A CB -0.711 18.348 19.000 0.099 0.000 0.827 288 A HN 0.657 nan 8.150 nan 0.000 0.443 289 V N 0.426 120.453 119.914 0.189 0.000 2.334 289 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 289 V C 0.486 176.659 176.094 0.133 0.000 1.016 289 V CA -0.431 61.958 62.300 0.148 0.000 0.832 289 V CB 0.882 32.806 31.823 0.169 0.000 0.999 289 V HN 0.498 nan 8.190 nan 0.000 0.439 290 R N 2.652 123.247 120.500 0.157 0.000 2.543 290 R HA 0.325 4.665 4.340 -0.000 0.000 0.323 290 R C 0.946 177.437 176.300 0.318 0.000 1.002 290 R CA -0.024 56.197 56.100 0.202 0.000 1.106 290 R CB 1.286 31.674 30.300 0.147 0.000 1.280 290 R HN 0.758 nan 8.270 nan 0.000 0.549 291 G N 0.729 109.705 108.800 0.293 0.000 2.535 291 G HA2 0.505 4.465 3.960 -0.000 0.000 0.303 291 G HA3 0.505 4.465 3.960 -0.000 0.000 0.303 291 G C -0.323 174.599 174.900 0.038 0.000 1.237 291 G CA -0.645 44.584 45.100 0.215 0.000 0.986 291 G HN -0.012 nan 8.290 nan 0.000 0.494 292 I N 0.186 120.585 120.570 -0.286 0.000 2.392 292 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 292 I C -0.605 175.162 176.117 -0.584 0.000 0.985 292 I CA -0.691 60.248 61.300 -0.601 0.000 1.221 292 I CB 1.941 39.541 38.000 -0.667 0.000 1.366 292 I HN 0.302 nan 8.210 nan 0.000 0.467 293 D N 8.766 128.630 120.400 -0.893 0.000 2.338 293 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 293 D C -1.438 174.649 176.300 -0.355 0.000 1.237 293 D CA -2.171 51.360 54.000 -0.782 0.000 0.883 293 D CB 1.358 41.722 40.800 -0.726 0.000 1.087 293 D HN 0.247 nan 8.370 nan 0.000 0.485 294 P HA -0.135 nan 4.420 nan 0.000 0.221 294 P C 0.871 178.087 177.300 -0.141 0.000 1.145 294 P CA 0.767 63.777 63.100 -0.149 0.000 0.795 294 P CB 0.368 32.023 31.700 -0.074 0.000 0.775 295 R N -0.441 119.989 120.500 -0.116 0.000 2.275 295 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 295 R C 1.998 178.220 176.300 -0.130 0.000 0.989 295 R CA 1.578 57.625 56.100 -0.087 0.000 1.016 295 R CB -0.271 30.014 30.300 -0.026 0.000 0.918 295 R HN 0.358 nan 8.270 nan 0.000 0.473 296 T N -5.902 108.519 114.554 -0.221 0.000 2.980 296 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 296 T C 1.392 175.623 174.700 -0.783 0.000 0.962 296 T CA 0.521 62.414 62.100 -0.345 0.000 0.932 296 T CB 1.064 69.853 68.868 -0.132 0.000 1.188 296 T HN 0.211 nan 8.240 nan 0.000 0.500 297 G N 1.306 109.742 108.800 -0.606 0.000 2.176 297 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.253 297 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.253 297 G C -0.228 174.305 174.900 -0.611 0.000 0.979 297 G CA 0.170 44.893 45.100 -0.628 0.000 0.641 297 G HN 0.559 nan 8.290 nan 0.000 0.530 298 F N -0.531 119.315 119.950 -0.175 0.000 2.541 298 F HA 0.767 5.294 4.527 -0.000 0.000 0.331 298 F C 0.543 176.200 175.800 -0.238 0.000 1.057 298 F CA -2.360 55.561 58.000 -0.131 0.000 0.975 298 F CB 0.487 39.452 39.000 -0.058 0.000 1.246 298 F HN -0.007 nan 8.300 nan 0.000 0.484 299 Y N 0.547 120.878 120.300 0.051 0.000 2.411 299 Y HA 0.050 4.600 4.550 -0.000 0.000 0.333 299 Y C 1.006 176.872 175.900 -0.057 0.000 1.186 299 Y CA -0.092 57.977 58.100 -0.052 0.000 1.381 299 Y CB 0.085 38.530 38.460 -0.025 0.000 1.273 299 Y HN 0.488 nan 8.280 nan 0.000 0.546 300 Y N 0.759 121.120 120.300 0.101 0.000 2.165 300 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 300 Y C 1.966 177.762 175.900 -0.173 0.000 1.155 300 Y CA 1.924 60.057 58.100 0.055 0.000 1.164 300 Y CB -0.300 38.153 38.460 -0.012 0.000 0.978 300 Y HN 0.644 nan 8.280 nan 0.000 0.513 301 D N -1.173 119.059 120.400 -0.279 0.000 2.319 301 D HA -0.073 4.567 4.640 -0.000 0.000 0.230 301 D C -0.069 176.149 176.300 -0.136 0.000 1.094 301 D CA 0.227 53.872 54.000 -0.592 0.000 0.856 301 D CB -0.558 39.856 40.800 -0.643 0.000 0.915 301 D HN 0.125 nan 8.370 nan 0.000 0.517 302 D N 1.049 121.411 120.400 -0.063 0.000 2.713 302 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 302 D C 1.274 177.444 176.300 -0.217 0.000 1.136 302 D CA 0.092 54.038 54.000 -0.091 0.000 1.010 302 D CB 0.131 40.882 40.800 -0.082 0.000 1.084 302 D HN 0.164 nan 8.370 nan 0.000 0.495 303 T N -0.935 113.620 114.554 0.002 0.000 2.929 303 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 303 T C 1.768 176.610 174.700 0.237 0.000 1.085 303 T CA 0.849 63.034 62.100 0.141 0.000 1.125 303 T CB -0.015 69.067 68.868 0.356 0.000 0.874 303 T HN 0.279 nan 8.240 nan 0.000 0.494 304 K N 1.108 121.700 120.400 0.319 0.000 2.103 304 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 304 K C 2.617 179.210 176.600 -0.011 0.000 1.048 304 K CA 0.965 57.347 56.287 0.158 0.000 0.930 304 K CB -0.149 32.282 32.500 -0.115 0.000 0.716 304 K HN 0.344 nan 8.250 nan 0.000 0.444 305 R N -0.615 119.761 120.500 -0.208 0.000 2.105 305 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 305 R C 2.170 178.396 176.300 -0.124 0.000 1.135 305 R CA 1.802 57.740 56.100 -0.271 0.000 0.967 305 R CB -0.360 29.667 30.300 -0.455 0.000 0.861 305 R HN 0.308 nan 8.270 nan 0.000 0.442 306 Y N 0.241 120.607 120.300 0.109 0.000 2.263 306 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 306 Y C 2.219 178.169 175.900 0.083 0.000 1.130 306 Y CA 0.216 58.377 58.100 0.102 0.000 1.179 306 Y CB -0.303 38.236 38.460 0.132 0.000 0.998 306 Y HN -0.028 nan 8.280 nan 0.000 0.532 307 I N 0.063 120.771 120.570 0.231 0.000 2.202 307 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 307 I C 2.157 178.319 176.117 0.076 0.000 1.091 307 I CA 1.219 62.592 61.300 0.122 0.000 1.368 307 I CB -1.029 37.018 38.000 0.078 0.000 1.058 307 I HN 0.222 nan 8.210 nan 0.000 0.410 308 E N 1.080 121.339 120.200 0.098 0.000 2.077 308 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 308 E C 2.179 178.802 176.600 0.038 0.000 0.989 308 E CA 1.427 57.863 56.400 0.060 0.000 0.800 308 E CB -0.141 29.566 29.700 0.012 0.000 0.746 308 E HN 0.444 nan 8.360 nan 0.000 0.452 309 A N 1.055 123.907 122.820 0.054 0.000 2.206 309 A HA -0.009 4.311 4.320 -0.000 0.000 0.211 309 A C 1.456 179.076 177.584 0.060 0.000 1.158 309 A CA 0.222 52.295 52.037 0.060 0.000 0.761 309 A CB -0.113 18.944 19.000 0.094 0.000 0.801 309 A HN 0.101 nan 8.150 nan 0.000 0.473 310 S N 0.530 116.265 115.700 0.058 0.000 2.546 310 S HA 0.189 4.659 4.470 -0.000 0.000 0.290 310 S C 1.298 175.909 174.600 0.019 0.000 1.290 310 S CA 0.595 58.818 58.200 0.038 0.000 1.069 310 S CB 0.361 63.576 63.200 0.024 0.000 0.846 310 S HN 0.644 nan 8.310 nan 0.000 0.495 311 T N 2.879 117.443 114.554 0.016 0.000 3.092 311 T HA 0.328 4.678 4.350 -0.000 0.000 0.258 311 T C 1.359 176.060 174.700 0.002 0.000 1.031 311 T CA -0.164 61.941 62.100 0.009 0.000 0.925 311 T CB -0.241 68.635 68.868 0.012 0.000 1.036 311 T HN 0.608 nan 8.240 nan 0.000 0.544 312 I N 0.243 120.812 120.570 -0.002 0.000 2.810 312 I HA 0.295 4.465 4.170 -0.000 0.000 0.262 312 I C 0.627 176.735 176.117 -0.015 0.000 1.131 312 I CA 0.133 61.428 61.300 -0.008 0.000 1.453 312 I CB 0.180 38.173 38.000 -0.011 0.000 1.161 312 I HN 0.159 nan 8.210 nan 0.000 0.444 313 L N 1.564 122.775 121.223 -0.021 0.000 2.371 313 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 313 L C 0.612 177.463 176.870 -0.031 0.000 1.124 313 L CA -0.356 54.464 54.840 -0.034 0.000 0.816 313 L CB 0.818 42.843 42.059 -0.057 0.000 1.129 313 L HN 0.231 nan 8.230 nan 0.000 0.448 314 T N -1.051 113.483 114.554 -0.032 0.000 2.874 314 T HA 0.296 4.646 4.350 -0.000 0.000 0.281 314 T C -1.947 172.734 174.700 -0.032 0.000 0.994 314 T CA -1.874 60.212 62.100 -0.025 0.000 1.015 314 T CB 1.479 70.335 68.868 -0.020 0.000 1.028 314 T HN 0.311 nan 8.240 nan 0.000 0.523 315 P HA -0.115 nan 4.420 nan 0.000 0.216 315 P C 1.176 178.463 177.300 -0.021 0.000 1.153 315 P CA 1.172 64.263 63.100 -0.015 0.000 0.858 315 P CB 0.053 31.750 31.700 -0.006 0.000 0.789 316 E N -0.340 119.847 120.200 -0.022 0.000 2.072 316 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 316 E C 1.929 178.505 176.600 -0.039 0.000 0.985 316 E CA 1.142 57.529 56.400 -0.022 0.000 0.801 316 E CB -0.824 28.867 29.700 -0.016 0.000 0.750 316 E HN 0.423 nan 8.360 nan 0.000 0.452 317 E N 0.760 120.931 120.200 -0.049 0.000 2.110 317 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 317 E C 1.864 178.388 176.600 -0.126 0.000 0.988 317 E CA 0.900 57.260 56.400 -0.066 0.000 0.804 317 E CB -0.077 29.590 29.700 -0.056 0.000 0.745 317 E HN 0.189 nan 8.360 nan 0.000 0.458 318 K N 0.604 120.905 120.400 -0.165 0.000 2.057 318 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 318 K C 2.263 178.598 176.600 -0.440 0.000 1.049 318 K CA 1.148 57.216 56.287 -0.365 0.000 0.931 318 K CB -0.069 32.261 32.500 -0.283 0.000 0.714 318 K HN -0.063 nan 8.250 nan 0.000 0.440 319 Q N 1.436 121.161 119.800 -0.125 0.000 2.224 319 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 319 Q C 1.896 177.890 176.000 -0.010 0.000 0.970 319 Q CA 1.477 57.296 55.803 0.028 0.000 0.865 319 Q CB -0.003 28.761 28.738 0.043 0.000 0.922 319 Q HN 0.281 nan 8.270 nan 0.000 0.445 320 Q N -0.631 119.135 119.800 -0.055 0.000 2.079 320 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 320 Q C 1.878 177.860 176.000 -0.031 0.000 0.974 320 Q CA 1.366 57.151 55.803 -0.030 0.000 0.840 320 Q CB -0.031 28.690 28.738 -0.030 0.000 0.898 320 Q HN 0.504 nan 8.270 nan 0.000 0.430 321 I N -0.290 120.218 120.570 -0.103 0.000 2.439 321 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 321 I C 1.479 177.613 176.117 0.029 0.000 1.139 321 I CA 0.735 61.994 61.300 -0.068 0.000 1.438 321 I CB -0.104 37.803 38.000 -0.155 0.000 1.085 321 I HN 0.237 nan 8.210 nan 0.000 0.427 322 Y N 0.314 120.607 120.300 -0.012 0.000 2.314 322 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 322 Y C 2.449 178.324 175.900 -0.041 0.000 1.129 322 Y CA 1.226 59.278 58.100 -0.079 0.000 1.201 322 Y CB -0.152 38.191 38.460 -0.195 0.000 0.999 322 Y HN 0.301 nan 8.280 nan 0.000 0.541 323 E N -2.401 117.870 120.200 0.117 0.000 2.820 323 E HA 0.084 4.434 4.350 -0.000 0.000 0.210 323 E C 2.198 178.805 176.600 0.013 0.000 1.005 323 E CA 0.683 57.108 56.400 0.042 0.000 1.678 323 E CB -0.559 29.151 29.700 0.018 0.000 2.013 323 E HN 0.162 nan 8.360 nan 0.000 1.011 324 G N 1.912 110.721 108.800 0.015 0.000 2.491 324 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 324 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 324 G C 1.434 176.331 174.900 -0.005 0.000 1.180 324 G CA 1.360 46.461 45.100 0.002 0.000 0.774 324 G HN 0.196 nan 8.290 nan 0.000 0.562 325 N N 1.238 119.937 118.700 -0.000 0.000 2.142 325 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 325 N C 2.500 177.984 175.510 -0.044 0.000 1.023 325 N CA 1.265 54.303 53.050 -0.020 0.000 0.852 325 N CB -0.610 37.885 38.487 0.013 0.000 0.998 325 N HN 0.328 nan 8.380 nan 0.000 0.424 326 A N 1.725 124.531 122.820 -0.023 0.000 1.933 326 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 326 A C 2.200 179.787 177.584 0.005 0.000 1.175 326 A CA 1.139 53.146 52.037 -0.049 0.000 0.628 326 A CB -0.395 18.499 19.000 -0.176 0.000 0.814 326 A HN 0.245 nan 8.150 nan 0.000 0.444 327 R N -1.142 119.350 120.500 -0.015 0.000 2.189 327 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 327 R C 2.390 178.699 176.300 0.016 0.000 1.092 327 R CA 1.291 57.395 56.100 0.006 0.000 0.989 327 R CB -0.204 30.091 30.300 -0.009 0.000 0.876 327 R HN 0.621 nan 8.270 nan 0.000 0.457 328 R N 0.587 121.079 120.500 -0.013 0.000 2.080 328 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 328 R C 1.810 178.059 176.300 -0.085 0.000 1.107 328 R CA 0.789 56.864 56.100 -0.042 0.000 0.980 328 R CB 0.159 30.427 30.300 -0.053 0.000 0.879 328 R HN -0.012 nan 8.270 nan 0.000 0.439 329 V N 0.243 120.078 119.914 -0.132 0.000 2.719 329 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 329 V C 0.169 176.174 176.094 -0.147 0.000 1.065 329 V CA 1.038 63.178 62.300 -0.266 0.000 1.086 329 V CB -0.294 31.241 31.823 -0.479 0.000 0.700 329 V HN 0.233 nan 8.190 nan 0.000 0.467 330 Y N -0.407 119.816 120.300 -0.128 0.000 2.915 330 Y HA 0.385 4.935 4.550 -0.000 0.000 0.350 330 Y C -1.739 174.137 175.900 -0.041 0.000 1.061 330 Y CA -3.194 54.868 58.100 -0.064 0.000 1.179 330 Y CB 0.439 38.873 38.460 -0.044 0.000 1.180 330 Y HN 0.167 nan 8.280 nan 0.000 0.605 331 P HA -0.185 nan 4.420 nan 0.000 0.216 331 P C 1.349 178.685 177.300 0.060 0.000 1.150 331 P CA 1.866 64.991 63.100 0.043 0.000 0.843 331 P CB 0.351 32.059 31.700 0.013 0.000 0.787 332 R N -1.299 119.248 120.500 0.079 0.000 2.115 332 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 332 R C 2.137 178.491 176.300 0.091 0.000 1.111 332 R CA 0.784 56.934 56.100 0.084 0.000 0.976 332 R CB -1.066 29.294 30.300 0.100 0.000 0.870 332 R HN 0.198 nan 8.270 nan 0.000 0.445 333 L N 1.315 122.607 121.223 0.114 0.000 2.072 333 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 333 L C 1.733 178.626 176.870 0.039 0.000 1.079 333 L CA 1.956 56.842 54.840 0.075 0.000 0.752 333 L CB -0.531 41.562 42.059 0.056 0.000 0.906 333 L HN 0.005 nan 8.230 nan 0.000 0.436 334 D N -0.500 119.925 120.400 0.042 0.000 2.123 334 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 334 D C 2.097 178.407 176.300 0.016 0.000 0.992 334 D CA 1.483 55.494 54.000 0.020 0.000 0.833 334 D CB 0.005 40.817 40.800 0.020 0.000 0.954 334 D HN 0.445 nan 8.370 nan 0.000 0.455 335 A N 0.449 123.285 122.820 0.026 0.000 1.877 335 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 335 A C 2.404 180.001 177.584 0.021 0.000 1.186 335 A CA 2.192 54.242 52.037 0.022 0.000 0.620 335 A CB -1.138 17.880 19.000 0.028 0.000 0.822 335 A HN 0.321 nan 8.150 nan 0.000 0.443 336 A N -0.296 122.544 122.820 0.033 0.000 1.933 336 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 336 A C 2.166 179.760 177.584 0.016 0.000 1.175 336 A CA 1.533 53.590 52.037 0.034 0.000 0.628 336 A CB -0.602 18.429 19.000 0.052 0.000 0.814 336 A HN 0.479 nan 8.150 nan 0.000 0.444 337 L N -0.959 120.268 121.223 0.006 0.000 2.093 337 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 337 L C 2.577 179.440 176.870 -0.012 0.000 1.085 337 L CA 1.599 56.434 54.840 -0.008 0.000 0.755 337 L CB -0.372 41.677 42.059 -0.017 0.000 0.904 337 L HN 0.360 nan 8.230 nan 0.000 0.435 338 K N -0.066 120.328 120.400 -0.010 0.000 2.062 338 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 338 K C 2.257 178.844 176.600 -0.022 0.000 1.051 338 K CA 1.196 57.472 56.287 -0.018 0.000 0.941 338 K CB -0.200 32.292 32.500 -0.015 0.000 0.719 338 K HN 0.250 nan 8.250 nan 0.000 0.440 339 A N 1.966 124.780 122.820 -0.010 0.000 1.902 339 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 339 A C 1.908 179.486 177.584 -0.010 0.000 1.181 339 A CA 1.386 53.418 52.037 -0.009 0.000 0.623 339 A CB -0.203 18.801 19.000 0.007 0.000 0.818 339 A HN 0.060 nan 8.150 nan 0.000 0.443 340 K N -0.575 119.823 120.400 -0.004 0.000 2.032 340 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 340 K C 2.048 178.643 176.600 -0.010 0.000 1.048 340 K CA 1.487 57.773 56.287 -0.002 0.000 0.927 340 K CB -0.988 31.510 32.500 -0.002 0.000 0.712 340 K HN 0.483 nan 8.250 nan 0.000 0.441 341 G N 1.264 110.050 108.800 -0.023 0.000 2.484 341 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 341 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 341 G C 1.623 176.482 174.900 -0.069 0.000 1.130 341 G CA 0.494 45.574 45.100 -0.032 0.000 0.784 341 G HN 0.298 nan 8.290 nan 0.000 0.543 342 K N -0.348 119.998 120.400 -0.089 0.000 2.063 342 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 342 K C 2.197 178.687 176.600 -0.182 0.000 1.039 342 K CA 0.214 56.395 56.287 -0.177 0.000 0.957 342 K CB -0.272 32.154 32.500 -0.123 0.000 0.764 342 K HN 0.138 nan 8.250 nan 0.000 0.447 343 L N 1.943 123.134 121.223 -0.053 0.000 2.447 343 L HA -0.099 4.240 4.340 -0.000 0.000 0.225 343 L C 0.722 177.658 176.870 0.109 0.000 1.148 343 L CA 1.769 56.624 54.840 0.024 0.000 0.808 343 L CB -0.077 41.997 42.059 0.025 0.000 0.928 343 L HN 0.283 nan 8.230 nan 0.000 0.448 344 E N -2.922 117.340 120.200 0.103 0.000 2.601 344 E HA 0.133 4.483 4.350 -0.000 0.000 0.219 344 E C -0.457 176.289 176.600 0.242 0.000 0.964 344 E CA -0.128 56.364 56.400 0.155 0.000 1.050 344 E CB 0.320 30.059 29.700 0.066 0.000 1.068 344 E HN 0.427 nan 8.360 nan 0.000 0.496 345 H N 0.000 119.066 119.070 -0.007 0.000 2.539 345 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 345 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 345 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496