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 1xu9_1_B DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IVHMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YSTSYNMDRF 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.025 176.000 0.042 0.000 1.003 20 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 20 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 21 Q N 1.338 121.161 119.800 0.039 0.000 2.331 21 Q HA 0.519 4.842 4.340 -0.028 0.000 0.257 21 Q C -2.245 173.772 176.000 0.029 0.000 0.957 21 Q CA -1.470 54.349 55.803 0.027 0.000 0.923 21 Q CB 1.364 30.116 28.738 0.023 0.000 1.212 21 Q HN 0.343 nan 8.270 nan 0.000 0.443 22 P HA 0.122 nan 4.420 nan 0.000 0.272 22 P C -0.217 177.100 177.300 0.029 0.000 1.223 22 P CA -0.345 62.774 63.100 0.030 0.000 0.784 22 P CB 0.655 32.372 31.700 0.028 0.000 0.923 23 L N 2.359 123.603 121.223 0.035 0.000 2.513 23 L HA 0.056 4.379 4.340 -0.028 0.000 0.272 23 L C 1.134 178.022 176.870 0.029 0.000 1.187 23 L CA 0.070 54.929 54.840 0.031 0.000 0.895 23 L CB -0.308 41.774 42.059 0.038 0.000 1.147 23 L HN 0.379 nan 8.230 nan 0.000 0.483 24 N N 4.750 123.462 118.700 0.020 0.000 3.124 24 N HA 0.085 4.808 4.740 -0.028 0.000 0.284 24 N C -0.778 174.742 175.510 0.017 0.000 1.209 24 N CA -0.091 52.969 53.050 0.017 0.000 1.149 24 N CB -0.076 38.416 38.487 0.010 0.000 1.434 24 N HN 0.735 nan 8.380 nan 0.000 0.529 25 E N -1.088 119.127 120.200 0.025 0.000 2.416 25 E HA 0.262 4.595 4.350 -0.028 0.000 0.280 25 E C -1.266 175.359 176.600 0.041 0.000 1.055 25 E CA -0.959 55.455 56.400 0.023 0.000 0.825 25 E CB 0.831 30.536 29.700 0.010 0.000 1.312 25 E HN 0.068 nan 8.360 nan 0.000 0.452 26 E N 0.712 120.934 120.200 0.037 0.000 2.354 26 E HA 0.205 4.538 4.350 -0.028 0.000 0.269 26 E C -1.007 175.643 176.600 0.084 0.000 1.036 26 E CA -0.660 55.780 56.400 0.068 0.000 0.876 26 E CB 0.641 30.372 29.700 0.050 0.000 1.009 26 E HN 0.392 nan 8.360 nan 0.000 0.416 27 F N 4.469 124.417 119.950 -0.003 0.000 2.572 27 F HA 0.048 4.557 4.527 -0.030 0.000 0.370 27 F C 0.123 175.919 175.800 -0.006 0.000 1.103 27 F CA 0.323 58.319 58.000 -0.007 0.000 1.286 27 F CB 0.396 39.388 39.000 -0.013 0.000 1.105 27 F HN 0.364 nan 8.300 nan 0.000 0.583 28 R N 6.487 126.428 120.500 -0.932 0.000 2.628 28 R HA 0.404 4.727 4.340 -0.028 0.000 0.288 28 R C -2.725 172.906 176.300 -1.114 0.000 0.980 28 R CA -1.932 53.729 56.100 -0.732 0.000 0.891 28 R CB 1.350 31.452 30.300 -0.331 0.000 1.188 28 R HN 0.276 nan 8.270 nan 0.000 0.450 29 P HA -0.171 nan 4.420 nan 0.000 0.219 29 P C 0.224 177.403 177.300 -0.202 0.000 1.146 29 P CA 1.258 64.200 63.100 -0.264 0.000 0.808 29 P CB 0.294 31.995 31.700 0.002 0.000 0.779 30 E N -0.645 119.431 120.200 -0.206 0.000 2.333 30 E HA -0.081 4.252 4.350 -0.028 0.000 0.198 30 E C 2.035 178.558 176.600 -0.128 0.000 1.007 30 E CA 0.837 57.160 56.400 -0.128 0.000 0.845 30 E CB -0.851 28.786 29.700 -0.104 0.000 0.766 30 E HN 0.284 nan 8.360 nan 0.000 0.507 31 M N -0.159 119.313 119.600 -0.214 0.000 2.346 31 M HA -0.139 4.324 4.480 -0.028 0.000 0.263 31 M C 1.051 177.330 176.300 -0.034 0.000 1.064 31 M CA 0.923 56.141 55.300 -0.138 0.000 1.083 31 M CB 0.096 32.575 32.600 -0.202 0.000 1.399 31 M HN 0.134 nan 8.290 nan 0.000 0.435 32 L N -0.678 120.539 121.223 -0.010 0.000 2.616 32 L HA 0.170 4.493 4.340 -0.028 0.000 0.229 32 L C 0.930 177.818 176.870 0.030 0.000 1.110 32 L CA 0.480 55.350 54.840 0.050 0.000 0.884 32 L CB -0.667 41.459 42.059 0.111 0.000 1.115 32 L HN 0.323 nan 8.230 nan 0.000 0.481 33 Q N 0.292 120.091 119.800 -0.000 0.000 2.247 33 Q HA 0.220 4.543 4.340 -0.028 0.000 0.288 33 Q C 1.243 177.246 176.000 0.006 0.000 1.079 33 Q CA 1.056 56.852 55.803 -0.010 0.000 0.932 33 Q CB 0.342 29.065 28.738 -0.024 0.000 1.133 33 Q HN 0.485 nan 8.270 nan 0.000 0.377 34 G N 3.221 112.018 108.800 -0.004 0.000 2.184 34 G HA2 -0.251 3.692 3.960 -0.028 0.000 0.264 34 G HA3 -0.251 3.692 3.960 -0.028 0.000 0.264 34 G C -0.122 174.885 174.900 0.178 0.000 0.975 34 G CA 0.210 45.352 45.100 0.069 0.000 0.642 34 G HN 0.520 nan 8.290 nan 0.000 0.536 35 K N 0.579 121.048 120.400 0.115 0.000 2.258 35 K HA 0.388 4.691 4.320 -0.028 0.000 0.264 35 K C 0.424 177.121 176.600 0.161 0.000 1.007 35 K CA -0.021 56.334 56.287 0.115 0.000 0.941 35 K CB 0.759 33.305 32.500 0.077 0.000 0.966 35 K HN 0.326 nan 8.250 nan 0.000 0.480 36 K N 1.509 121.977 120.400 0.114 0.000 2.316 36 K HA 0.341 4.644 4.320 -0.028 0.000 0.267 36 K C -0.826 175.816 176.600 0.069 0.000 1.025 36 K CA -0.517 55.828 56.287 0.097 0.000 0.896 36 K CB 1.234 33.739 32.500 0.008 0.000 1.124 36 K HN 0.166 nan 8.250 nan 0.000 0.451 37 V N 4.790 124.758 119.914 0.090 0.000 2.588 37 V HA 0.424 4.527 4.120 -0.028 0.000 0.304 37 V C -0.196 175.947 176.094 0.082 0.000 1.042 37 V CA -0.925 61.420 62.300 0.075 0.000 0.877 37 V CB 1.785 33.658 31.823 0.083 0.000 0.996 37 V HN 0.654 nan 8.190 nan 0.000 0.425 38 I N 4.125 124.737 120.570 0.071 0.000 2.385 38 I HA 0.504 4.657 4.170 -0.028 0.000 0.294 38 I C -0.682 175.504 176.117 0.115 0.000 0.988 38 I CA -0.609 60.762 61.300 0.119 0.000 1.265 38 I CB 1.862 39.934 38.000 0.119 0.000 1.388 38 I HN 0.327 nan 8.210 nan 0.000 0.480 39 V N 4.496 124.494 119.914 0.139 0.000 2.443 39 V HA 0.321 4.424 4.120 -0.028 0.000 0.293 39 V C 0.233 176.378 176.094 0.086 0.000 1.021 39 V CA -0.703 61.648 62.300 0.085 0.000 0.848 39 V CB 1.570 33.428 31.823 0.058 0.000 0.998 39 V HN 0.855 nan 8.190 nan 0.000 0.424 40 T N 0.554 115.143 114.554 0.058 0.000 2.902 40 T HA 0.590 4.923 4.350 -0.028 0.000 0.280 40 T C 1.016 175.760 174.700 0.073 0.000 0.992 40 T CA 0.280 62.404 62.100 0.040 0.000 1.015 40 T CB 1.452 70.382 68.868 0.105 0.000 1.044 40 T HN 2.061 nan 8.240 nan 0.000 0.520 41 G N 0.259 109.102 108.800 0.072 0.000 2.366 41 G HA2 0.019 3.962 3.960 -0.028 0.000 0.299 41 G HA3 0.019 3.962 3.960 -0.028 0.000 0.299 41 G C 0.522 175.436 174.900 0.025 0.000 1.020 41 G CA 0.053 45.204 45.100 0.085 0.000 1.026 41 G HN 1.567 nan 8.290 nan 0.000 0.512 42 A N -0.312 122.507 122.820 -0.001 0.000 2.500 42 A HA 0.635 4.938 4.320 -0.028 0.000 0.267 42 A C 2.016 179.564 177.584 -0.060 0.000 1.290 42 A CA 1.270 53.290 52.037 -0.029 0.000 0.928 42 A CB -0.043 18.954 19.000 -0.005 0.000 1.066 42 A HN 1.501 nan 8.150 nan 0.000 0.516 43 S N 0.259 115.929 115.700 -0.050 0.000 2.501 43 S HA 0.135 4.588 4.470 -0.028 0.000 0.220 43 S C 0.745 175.301 174.600 -0.074 0.000 0.997 43 S CA 0.542 58.705 58.200 -0.062 0.000 0.919 43 S CB -0.239 62.929 63.200 -0.053 0.000 0.778 43 S HN 0.713 nan 8.310 nan 0.000 0.523 44 K N -1.364 118.993 120.400 -0.072 0.000 2.499 44 K HA 0.617 4.920 4.320 -0.028 0.000 0.284 44 K C 0.552 177.111 176.600 -0.067 0.000 1.039 44 K CA -0.686 55.559 56.287 -0.071 0.000 0.873 44 K CB 0.152 32.627 32.500 -0.041 0.000 1.545 44 K HN 0.363 nan 8.250 nan 0.000 0.402 45 G N 0.785 109.553 108.800 -0.053 0.000 2.564 45 G HA2 -0.327 3.616 3.960 -0.028 0.000 0.273 45 G HA3 -0.327 3.616 3.960 -0.028 0.000 0.273 45 G C 0.741 175.610 174.900 -0.051 0.000 1.242 45 G CA 0.441 45.520 45.100 -0.036 0.000 0.951 45 G HN 0.656 nan 8.290 nan 0.000 0.564 46 I N 1.695 122.247 120.570 -0.029 0.000 2.286 46 I HA -0.021 4.132 4.170 -0.028 0.000 0.248 46 I C 3.068 179.155 176.117 -0.050 0.000 1.115 46 I CA 1.855 63.135 61.300 -0.033 0.000 1.392 46 I CB -0.707 37.282 38.000 -0.018 0.000 1.065 46 I HN 0.661 nan 8.210 nan 0.000 0.418 47 G N 0.796 109.569 108.800 -0.045 0.000 2.446 47 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.217 47 G HA3 -0.302 3.641 3.960 -0.028 0.000 0.217 47 G C 1.759 176.591 174.900 -0.113 0.000 1.168 47 G CA 0.918 45.988 45.100 -0.049 0.000 0.771 47 G HN 0.307 nan 8.290 nan 0.000 0.551 48 R N 0.273 120.665 120.500 -0.181 0.000 2.091 48 R HA -0.092 4.231 4.340 -0.028 0.000 0.238 48 R C 2.378 178.338 176.300 -0.567 0.000 1.136 48 R CA 1.667 57.532 56.100 -0.392 0.000 0.959 48 R CB -0.181 29.885 30.300 -0.390 0.000 0.856 48 R HN 0.231 nan 8.270 nan 0.000 0.437 49 E N 0.454 120.467 120.200 -0.311 0.000 2.110 49 E HA -0.198 4.135 4.350 -0.028 0.000 0.193 49 E C 2.033 178.606 176.600 -0.045 0.000 0.988 49 E CA 1.332 57.624 56.400 -0.180 0.000 0.804 49 E CB -0.211 29.464 29.700 -0.043 0.000 0.745 49 E HN 0.506 nan 8.360 nan 0.000 0.458 50 M N 0.296 119.887 119.600 -0.015 0.000 2.117 50 M HA -0.135 4.328 4.480 -0.028 0.000 0.262 50 M C 2.418 178.757 176.300 0.066 0.000 1.065 50 M CA 1.561 56.898 55.300 0.061 0.000 1.114 50 M CB -0.376 32.234 32.600 0.016 0.000 1.361 50 M HN 0.071 nan 8.290 nan 0.000 0.408 51 A N -0.120 122.693 122.820 -0.011 0.000 1.908 51 A HA -0.200 4.103 4.320 -0.028 0.000 0.218 51 A C 1.841 179.523 177.584 0.164 0.000 1.181 51 A CA 1.588 53.651 52.037 0.043 0.000 0.627 51 A CB -1.013 17.979 19.000 -0.014 0.000 0.818 51 A HN 0.450 nan 8.150 nan 0.000 0.445 52 Y N -0.304 120.008 120.300 0.019 0.000 2.200 52 Y HA -0.158 4.375 4.550 -0.028 0.000 0.290 52 Y C 2.645 178.514 175.900 -0.053 0.000 1.137 52 Y CA 0.974 59.058 58.100 -0.027 0.000 1.163 52 Y CB -1.148 37.285 38.460 -0.046 0.000 0.988 52 Y HN 0.467 nan 8.280 nan 0.000 0.518 53 H N -0.353 118.827 119.070 0.183 0.000 2.353 53 H HA -0.096 4.443 4.556 -0.028 0.000 0.300 53 H C 2.434 177.816 175.328 0.091 0.000 1.090 53 H CA 1.449 57.562 56.048 0.107 0.000 1.327 53 H CB -0.490 29.309 29.762 0.063 0.000 1.383 53 H HN 0.294 nan 8.280 nan 0.000 0.508 54 L N 0.101 121.454 121.223 0.215 0.000 2.046 54 L HA -0.173 4.150 4.340 -0.028 0.000 0.208 54 L C 2.919 179.850 176.870 0.102 0.000 1.077 54 L CA 1.031 55.957 54.840 0.144 0.000 0.747 54 L CB -0.503 41.628 42.059 0.119 0.000 0.896 54 L HN 0.203 nan 8.230 nan 0.000 0.432 55 A N 0.069 122.948 122.820 0.098 0.000 1.883 55 A HA -0.239 4.064 4.320 -0.028 0.000 0.217 55 A C 2.327 179.918 177.584 0.010 0.000 1.186 55 A CA 1.798 53.860 52.037 0.041 0.000 0.624 55 A CB -0.424 18.599 19.000 0.038 0.000 0.822 55 A HN 0.313 nan 8.150 nan 0.000 0.444 56 K N -0.988 119.430 120.400 0.029 0.000 2.152 56 K HA -0.069 4.234 4.320 -0.028 0.000 0.206 56 K C 1.752 178.375 176.600 0.039 0.000 1.048 56 K CA 1.621 57.921 56.287 0.021 0.000 0.933 56 K CB -0.261 32.272 32.500 0.053 0.000 0.721 56 K HN 0.546 nan 8.250 nan 0.000 0.447 57 M N -0.630 119.010 119.600 0.067 0.000 2.595 57 M HA 0.052 4.515 4.480 -0.028 0.000 0.248 57 M C 0.775 177.082 176.300 0.012 0.000 1.119 57 M CA 0.654 55.988 55.300 0.056 0.000 1.079 57 M CB 0.562 33.222 32.600 0.100 0.000 1.472 57 M HN 0.367 nan 8.290 nan 0.000 0.501 58 G N 1.161 109.955 108.800 -0.011 0.000 2.149 58 G HA2 -0.175 3.768 3.960 -0.028 0.000 0.235 58 G HA3 -0.175 3.768 3.960 -0.028 0.000 0.235 58 G C 0.105 174.950 174.900 -0.093 0.000 1.018 58 G CA 0.026 45.091 45.100 -0.059 0.000 0.728 58 G HN 0.682 nan 8.290 nan 0.000 0.508 59 A N 0.176 122.970 122.820 -0.043 0.000 2.313 59 A HA 0.638 4.941 4.320 -0.028 0.000 0.261 59 A C 0.534 178.061 177.584 -0.095 0.000 1.090 59 A CA -0.356 51.664 52.037 -0.028 0.000 0.807 59 A CB 0.275 19.308 19.000 0.055 0.000 1.055 59 A HN 0.495 nan 8.150 nan 0.000 0.492 60 H N 0.043 119.143 119.070 0.049 0.000 2.580 60 H HA 0.414 4.953 4.556 -0.029 0.000 0.322 60 H C -0.195 175.177 175.328 0.074 0.000 1.082 60 H CA 0.223 56.308 56.048 0.062 0.000 1.383 60 H CB 1.004 30.800 29.762 0.057 0.000 1.450 60 H HN 0.552 nan 8.280 nan 0.000 0.505 61 V N 0.857 120.893 119.914 0.204 0.000 2.709 61 V HA 0.538 4.641 4.120 -0.028 0.000 0.308 61 V C -0.374 175.840 176.094 0.201 0.000 1.062 61 V CA -0.893 61.509 62.300 0.170 0.000 0.901 61 V CB 1.805 33.711 31.823 0.138 0.000 1.003 61 V HN 0.391 nan 8.190 nan 0.000 0.425 62 V N 4.890 124.916 119.914 0.188 0.000 2.444 62 V HA 0.681 4.784 4.120 -0.028 0.000 0.294 62 V C 0.076 176.337 176.094 0.277 0.000 1.022 62 V CA -0.349 62.091 62.300 0.233 0.000 0.850 62 V CB 1.714 33.626 31.823 0.149 0.000 0.992 62 V HN 1.106 nan 8.190 nan 0.000 0.426 63 V N 1.878 121.965 119.914 0.288 0.000 2.667 63 V HA 0.955 5.058 4.120 -0.028 0.000 0.308 63 V C -0.262 175.971 176.094 0.232 0.000 1.048 63 V CA -0.221 62.217 62.300 0.229 0.000 0.928 63 V CB 1.813 33.731 31.823 0.158 0.000 1.004 63 V HN 0.848 nan 8.190 nan 0.000 0.444 64 T N 1.627 116.224 114.554 0.072 0.000 2.864 64 T HA 0.921 5.254 4.350 -0.028 0.000 0.299 64 T C -0.597 174.059 174.700 -0.074 0.000 1.166 64 T CA 0.359 62.423 62.100 -0.060 0.000 1.007 64 T CB 1.679 70.233 68.868 -0.524 0.000 1.219 64 T HN 2.296 nan 8.240 nan 0.000 0.506 65 A N 1.938 124.713 122.820 -0.075 0.000 2.361 65 A HA 0.533 4.836 4.320 -0.028 0.000 0.297 65 A C 0.287 177.811 177.584 -0.099 0.000 1.036 65 A CA -0.496 51.494 52.037 -0.079 0.000 0.589 65 A CB 0.249 19.223 19.000 -0.044 0.000 1.418 65 A HN 0.775 nan 8.150 nan 0.000 0.539 66 R N 0.149 120.588 120.500 -0.102 0.000 2.119 66 R HA 0.124 4.447 4.340 -0.028 0.000 0.222 66 R C 0.094 176.346 176.300 -0.080 0.000 1.088 66 R CA 1.348 57.373 56.100 -0.124 0.000 0.984 66 R CB -0.034 30.202 30.300 -0.106 0.000 0.884 66 R HN 0.533 nan 8.270 nan 0.000 0.447 67 S N 1.866 117.529 115.700 -0.061 0.000 2.411 67 S HA 0.089 4.542 4.470 -0.028 0.000 0.294 67 S C 0.840 175.393 174.600 -0.078 0.000 1.115 67 S CA -0.508 57.657 58.200 -0.058 0.000 1.071 67 S CB 1.456 64.623 63.200 -0.055 0.000 0.967 67 S HN 0.280 nan 8.310 nan 0.000 0.488 68 K N 3.171 123.537 120.400 -0.056 0.000 2.097 68 K HA -0.169 4.134 4.320 -0.028 0.000 0.206 68 K C 1.665 178.120 176.600 -0.241 0.000 1.049 68 K CA 1.354 57.575 56.287 -0.109 0.000 0.933 68 K CB -0.055 32.490 32.500 0.075 0.000 0.717 68 K HN 0.625 nan 8.250 nan 0.000 0.442 69 E N 1.364 121.487 120.200 -0.128 0.000 2.051 69 E HA -0.194 4.139 4.350 -0.028 0.000 0.192 69 E C 1.885 178.405 176.600 -0.134 0.000 0.991 69 E CA 2.167 58.500 56.400 -0.112 0.000 0.799 69 E CB -0.086 29.578 29.700 -0.060 0.000 0.748 69 E HN 0.595 nan 8.360 nan 0.000 0.449 70 T N -0.773 113.709 114.554 -0.120 0.000 2.896 70 T HA -0.040 4.293 4.350 -0.028 0.000 0.263 70 T C 2.100 176.719 174.700 -0.135 0.000 1.050 70 T CA 0.704 62.744 62.100 -0.100 0.000 1.140 70 T CB -0.393 68.433 68.868 -0.070 0.000 0.877 70 T HN 0.120 nan 8.240 nan 0.000 0.457 71 L N 0.975 122.070 121.223 -0.214 0.000 2.083 71 L HA -0.120 4.203 4.340 -0.028 0.000 0.209 71 L C 3.159 179.799 176.870 -0.383 0.000 1.083 71 L CA 1.756 56.433 54.840 -0.272 0.000 0.752 71 L CB -0.657 41.206 42.059 -0.327 0.000 0.899 71 L HN 0.375 nan 8.230 nan 0.000 0.433 72 Q N 0.568 120.042 119.800 -0.544 0.000 2.084 72 Q HA -0.234 4.089 4.340 -0.028 0.000 0.202 72 Q C 2.137 178.075 176.000 -0.103 0.000 0.978 72 Q CA 1.616 57.192 55.803 -0.380 0.000 0.844 72 Q CB 0.108 28.679 28.738 -0.277 0.000 0.898 72 Q HN 0.388 nan 8.270 nan 0.000 0.426 73 K N -0.498 119.857 120.400 -0.075 0.000 2.057 73 K HA -0.109 4.194 4.320 -0.028 0.000 0.207 73 K C 2.046 178.702 176.600 0.094 0.000 1.049 73 K CA 1.444 57.735 56.287 0.007 0.000 0.931 73 K CB -0.015 32.483 32.500 -0.004 0.000 0.714 73 K HN 0.069 nan 8.250 nan 0.000 0.440 74 V N 0.977 120.946 119.914 0.093 0.000 2.295 74 V HA -0.226 3.877 4.120 -0.028 0.000 0.246 74 V C 2.243 178.486 176.094 0.249 0.000 1.049 74 V CA 1.502 63.937 62.300 0.226 0.000 1.024 74 V CB -0.324 31.541 31.823 0.071 0.000 0.648 74 V HN 0.090 nan 8.190 nan 0.000 0.447 75 V N -0.162 119.838 119.914 0.144 0.000 2.343 75 V HA -0.255 3.848 4.120 -0.028 0.000 0.247 75 V C 2.581 178.743 176.094 0.114 0.000 1.051 75 V CA 2.345 64.733 62.300 0.148 0.000 1.036 75 V CB -0.692 31.248 31.823 0.194 0.000 0.654 75 V HN 0.557 nan 8.190 nan 0.000 0.451 76 S N -1.111 114.650 115.700 0.102 0.000 2.370 76 S HA -0.274 4.179 4.470 -0.028 0.000 0.226 76 S C 1.987 176.633 174.600 0.078 0.000 1.033 76 S CA 1.996 60.241 58.200 0.075 0.000 1.011 76 S CB -0.425 62.813 63.200 0.063 0.000 0.852 76 S HN 0.779 nan 8.310 nan 0.000 0.457 77 H N 0.229 119.294 119.070 -0.008 0.000 2.395 77 H HA 0.033 4.572 4.556 -0.029 0.000 0.299 77 H C 2.182 177.440 175.328 -0.116 0.000 1.070 77 H CA 1.184 57.155 56.048 -0.128 0.000 1.356 77 H CB -0.642 28.935 29.762 -0.308 0.000 1.401 77 H HN 0.355 nan 8.280 nan 0.000 0.524 78 C N 0.029 119.346 119.300 0.028 0.000 2.413 78 C HA -0.112 4.331 4.460 -0.028 0.000 0.276 78 C C 2.906 177.857 174.990 -0.066 0.000 1.248 78 C CA 0.970 59.992 59.018 0.007 0.000 1.742 78 C CB -1.127 26.688 27.740 0.125 0.000 2.017 78 C HN 0.537 nan 8.230 nan 0.000 0.481 79 L N 0.297 121.494 121.223 -0.044 0.000 2.056 79 L HA -0.163 4.160 4.340 -0.028 0.000 0.207 79 L C 2.631 179.449 176.870 -0.087 0.000 1.078 79 L CA 1.685 56.492 54.840 -0.055 0.000 0.749 79 L CB -0.721 41.318 42.059 -0.032 0.000 0.901 79 L HN 0.429 nan 8.230 nan 0.000 0.433 80 E N 0.435 120.562 120.200 -0.121 0.000 2.150 80 E HA -0.180 4.153 4.350 -0.028 0.000 0.193 80 E C 2.285 178.767 176.600 -0.196 0.000 0.985 80 E CA 0.709 57.022 56.400 -0.144 0.000 0.814 80 E CB 0.061 29.678 29.700 -0.139 0.000 0.752 80 E HN 0.442 nan 8.360 nan 0.000 0.466 81 L N -0.974 120.076 121.223 -0.287 0.000 2.376 81 L HA 0.069 4.392 4.340 -0.028 0.000 0.219 81 L C 1.341 178.126 176.870 -0.142 0.000 1.133 81 L CA 0.728 55.407 54.840 -0.268 0.000 0.816 81 L CB 0.211 42.060 42.059 -0.350 0.000 0.933 81 L HN 0.426 nan 8.230 nan 0.000 0.449 82 G N -0.560 108.173 108.800 -0.112 0.000 2.145 82 G HA2 -0.120 3.823 3.960 -0.028 0.000 0.145 82 G HA3 -0.120 3.823 3.960 -0.028 0.000 0.145 82 G C 0.264 175.120 174.900 -0.073 0.000 1.017 82 G CA -0.309 44.744 45.100 -0.079 0.000 0.682 82 G HN 0.402 nan 8.290 nan 0.000 0.504 83 A N 0.216 122.995 122.820 -0.068 0.000 2.540 83 A HA 0.694 4.997 4.320 -0.028 0.000 0.239 83 A C 1.876 179.390 177.584 -0.116 0.000 1.061 83 A CA 1.119 53.114 52.037 -0.069 0.000 0.758 83 A CB 0.322 19.305 19.000 -0.028 0.000 0.991 83 A HN 1.872 nan 8.150 nan 0.000 0.502 84 A N 2.278 124.962 122.820 -0.227 0.000 1.940 84 A HA 0.215 4.518 4.320 -0.028 0.000 0.219 84 A C 1.291 178.768 177.584 -0.179 0.000 1.176 84 A CA 2.002 53.828 52.037 -0.353 0.000 0.631 84 A CB -0.605 17.844 19.000 -0.918 0.000 0.814 84 A HN 2.189 nan 8.150 nan 0.000 0.446 85 S N -3.737 111.920 115.700 -0.072 0.000 2.565 85 S HA 0.706 5.159 4.470 -0.028 0.000 0.269 85 S C -0.879 173.754 174.600 0.054 0.000 1.153 85 S CA -0.117 58.132 58.200 0.082 0.000 0.835 85 S CB 1.279 64.682 63.200 0.338 0.000 1.122 85 S HN 1.684 nan 8.310 nan 0.000 0.462 86 A N 1.964 124.732 122.820 -0.086 0.000 2.437 86 A HA 0.799 5.102 4.320 -0.028 0.000 0.293 86 A C -1.167 176.289 177.584 -0.213 0.000 1.038 86 A CA -0.618 51.401 52.037 -0.029 0.000 0.708 86 A CB 1.016 20.029 19.000 0.021 0.000 1.251 86 A HN 0.876 nan 8.150 nan 0.000 0.409 87 H N 0.618 119.770 119.070 0.137 0.000 2.928 87 H HA 0.575 5.114 4.556 -0.029 0.000 0.371 87 H C -1.469 173.985 175.328 0.211 0.000 1.186 87 H CA -0.168 55.953 56.048 0.121 0.000 1.134 87 H CB 2.240 32.027 29.762 0.041 0.000 1.824 87 H HN 0.814 nan 8.280 nan 0.000 0.554 88 Y N -0.459 119.982 120.300 0.236 0.000 2.524 88 Y HA 0.739 5.272 4.550 -0.029 0.000 0.344 88 Y C -1.261 174.772 175.900 0.222 0.000 1.012 88 Y CA -1.143 57.079 58.100 0.204 0.000 1.068 88 Y CB 1.410 39.950 38.460 0.133 0.000 1.249 88 Y HN 0.382 nan 8.280 nan 0.000 0.468 89 I N 3.063 123.845 120.570 0.353 0.000 2.512 89 I HA 0.635 4.788 4.170 -0.028 0.000 0.287 89 I C -0.699 175.641 176.117 0.371 0.000 1.069 89 I CA -1.210 60.281 61.300 0.319 0.000 1.056 89 I CB 1.970 40.244 38.000 0.456 0.000 1.229 89 I HN 0.934 nan 8.210 nan 0.000 0.429 90 A N 4.559 127.565 122.820 0.310 0.000 2.309 90 A HA 0.963 5.266 4.320 -0.028 0.000 0.298 90 A C 0.171 177.653 177.584 -0.169 0.000 1.165 90 A CA -0.120 51.990 52.037 0.122 0.000 0.821 90 A CB 0.992 20.066 19.000 0.123 0.000 1.102 90 A HN 0.960 nan 8.150 nan 0.000 0.500 91 G N -0.602 107.872 108.800 -0.543 0.000 2.328 91 G HA2 0.493 4.436 3.960 -0.028 0.000 0.295 91 G HA3 0.493 4.436 3.960 -0.028 0.000 0.295 91 G C -0.830 173.509 174.900 -0.936 0.000 1.413 91 G CA 0.179 44.495 45.100 -1.305 0.000 0.817 91 G HN 1.052 nan 8.290 nan 0.000 0.546 92 T N 0.369 114.467 114.554 -0.761 0.000 2.829 92 T HA 0.461 4.794 4.350 -0.028 0.000 0.282 92 T C 1.256 175.872 174.700 -0.140 0.000 0.990 92 T CA -0.613 61.295 62.100 -0.320 0.000 1.028 92 T CB 0.799 69.560 68.868 -0.178 0.000 0.951 92 T HN 0.327 nan 8.240 nan 0.000 0.460 93 M N 3.311 122.872 119.600 -0.066 0.000 2.628 93 M HA 0.137 4.600 4.480 -0.028 0.000 0.232 93 M C 1.477 177.822 176.300 0.074 0.000 1.128 93 M CA 0.580 55.893 55.300 0.021 0.000 1.040 93 M CB -0.751 31.738 32.600 -0.184 0.000 1.608 93 M HN 0.754 nan 8.290 nan 0.000 0.507 94 E N 0.184 120.408 120.200 0.041 0.000 2.268 94 E HA -0.116 4.217 4.350 -0.028 0.000 0.195 94 E C 0.360 176.990 176.600 0.050 0.000 0.995 94 E CA 0.497 56.922 56.400 0.042 0.000 0.836 94 E CB 0.131 29.844 29.700 0.022 0.000 0.763 94 E HN 0.281 nan 8.360 nan 0.000 0.491 95 D N 0.120 120.562 120.400 0.070 0.000 2.443 95 D HA 0.054 4.677 4.640 -0.028 0.000 0.221 95 D C 0.813 177.194 176.300 0.136 0.000 1.097 95 D CA -0.209 53.848 54.000 0.094 0.000 0.865 95 D CB 0.810 41.667 40.800 0.095 0.000 1.034 95 D HN -0.155 nan 8.370 nan 0.000 0.511 96 M N 2.023 121.676 119.600 0.089 0.000 2.374 96 M HA -0.079 4.384 4.480 -0.028 0.000 0.264 96 M C 1.645 177.988 176.300 0.071 0.000 1.067 96 M CA 0.851 56.194 55.300 0.072 0.000 1.103 96 M CB -1.021 31.601 32.600 0.037 0.000 1.402 96 M HN 0.294 nan 8.290 nan 0.000 0.444 97 T N 0.587 115.192 114.554 0.085 0.000 2.777 97 T HA -0.126 4.207 4.350 -0.028 0.000 0.266 97 T C 1.553 176.316 174.700 0.104 0.000 1.040 97 T CA 1.082 63.229 62.100 0.078 0.000 1.141 97 T CB -0.462 68.452 68.868 0.076 0.000 0.868 97 T HN 0.323 nan 8.240 nan 0.000 0.444 98 F N 2.509 122.475 119.950 0.027 0.000 2.126 98 F HA -0.028 4.482 4.527 -0.028 0.000 0.299 98 F C 2.427 178.271 175.800 0.074 0.000 1.096 98 F CA 0.964 58.988 58.000 0.039 0.000 1.255 98 F CB -0.760 38.244 39.000 0.007 0.000 0.997 98 F HN 0.142 nan 8.300 nan 0.000 0.479 99 A N 0.084 122.892 122.820 -0.019 0.000 1.883 99 A HA -0.288 4.015 4.320 -0.028 0.000 0.217 99 A C 2.268 179.806 177.584 -0.076 0.000 1.186 99 A CA 1.997 53.986 52.037 -0.081 0.000 0.624 99 A CB -1.208 17.820 19.000 0.048 0.000 0.822 99 A HN 0.606 nan 8.150 nan 0.000 0.444 100 E N -0.526 119.647 120.200 -0.045 0.000 2.051 100 E HA -0.260 4.073 4.350 -0.028 0.000 0.192 100 E C 2.189 178.735 176.600 -0.089 0.000 0.991 100 E CA 1.488 57.861 56.400 -0.045 0.000 0.799 100 E CB -0.180 29.508 29.700 -0.021 0.000 0.748 100 E HN 0.762 nan 8.360 nan 0.000 0.449 101 Q N -0.574 119.161 119.800 -0.108 0.000 2.172 101 Q HA -0.135 4.188 4.340 -0.028 0.000 0.200 101 Q C 1.981 177.869 176.000 -0.187 0.000 0.964 101 Q CA 1.119 56.852 55.803 -0.116 0.000 0.855 101 Q CB -0.190 28.514 28.738 -0.057 0.000 0.918 101 Q HN 0.344 nan 8.270 nan 0.000 0.444 102 F N 0.806 120.466 119.950 -0.483 0.000 2.095 102 F HA -0.237 4.272 4.527 -0.030 0.000 0.298 102 F C 1.878 177.516 175.800 -0.270 0.000 1.104 102 F CA 1.246 58.938 58.000 -0.513 0.000 1.232 102 F CB -0.404 38.073 39.000 -0.871 0.000 0.987 102 F HN -0.206 nan 8.300 nan 0.000 0.475 103 V N 0.797 120.422 119.914 -0.481 0.000 2.407 103 V HA -0.284 3.819 4.120 -0.028 0.000 0.248 103 V C 2.799 178.661 176.094 -0.387 0.000 1.055 103 V CA 1.743 63.744 62.300 -0.498 0.000 1.049 103 V CB -1.647 30.063 31.823 -0.189 0.000 0.662 103 V HN 0.538 nan 8.190 nan 0.000 0.455 104 A N -0.743 121.917 122.820 -0.267 0.000 1.877 104 A HA -0.265 4.038 4.320 -0.028 0.000 0.216 104 A C 2.188 179.639 177.584 -0.223 0.000 1.186 104 A CA 1.971 53.890 52.037 -0.197 0.000 0.620 104 A CB -0.544 18.375 19.000 -0.135 0.000 0.822 104 A HN 0.479 nan 8.150 nan 0.000 0.443 105 Q N -0.182 119.465 119.800 -0.254 0.000 2.079 105 Q HA -0.008 4.315 4.340 -0.028 0.000 0.200 105 Q C 2.152 177.975 176.000 -0.295 0.000 0.974 105 Q CA 1.938 57.602 55.803 -0.231 0.000 0.840 105 Q CB -0.767 27.868 28.738 -0.171 0.000 0.898 105 Q HN 0.564 nan 8.270 nan 0.000 0.430 106 A N -0.454 122.091 122.820 -0.458 0.000 1.902 106 A HA -0.050 4.253 4.320 -0.028 0.000 0.217 106 A C 2.267 179.678 177.584 -0.289 0.000 1.181 106 A CA 1.699 53.476 52.037 -0.434 0.000 0.623 106 A CB -1.205 17.361 19.000 -0.724 0.000 0.818 106 A HN 0.499 nan 8.150 nan 0.000 0.443 107 G N -0.388 108.249 108.800 -0.271 0.000 2.418 107 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.217 107 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.217 107 G C 1.642 176.442 174.900 -0.167 0.000 1.158 107 G CA 1.323 46.310 45.100 -0.189 0.000 0.771 107 G HN 0.577 nan 8.290 nan 0.000 0.545 108 K N -0.077 120.218 120.400 -0.174 0.000 2.097 108 K HA 0.126 4.429 4.320 -0.028 0.000 0.205 108 K C 2.457 178.955 176.600 -0.170 0.000 1.050 108 K CA 0.657 56.854 56.287 -0.151 0.000 0.938 108 K CB -0.289 32.127 32.500 -0.139 0.000 0.718 108 K HN 0.319 nan 8.250 nan 0.000 0.442 109 L N 0.003 121.094 121.223 -0.219 0.000 2.083 109 L HA -0.129 4.194 4.340 -0.028 0.000 0.209 109 L C 2.315 179.056 176.870 -0.214 0.000 1.083 109 L CA 1.208 55.877 54.840 -0.285 0.000 0.752 109 L CB -0.163 41.627 42.059 -0.448 0.000 0.899 109 L HN 0.294 nan 8.230 nan 0.000 0.433 110 M N -1.438 118.051 119.600 -0.184 0.000 2.465 110 M HA 0.199 4.662 4.480 -0.028 0.000 0.249 110 M C 1.144 177.312 176.300 -0.220 0.000 1.130 110 M CA 0.624 55.802 55.300 -0.203 0.000 1.067 110 M CB 0.538 33.046 32.600 -0.152 0.000 1.394 110 M HN 0.348 nan 8.290 nan 0.000 0.483 111 G N 1.727 110.429 108.800 -0.163 0.000 2.198 111 G HA2 -0.030 3.913 3.960 -0.028 0.000 0.257 111 G HA3 -0.030 3.913 3.960 -0.028 0.000 0.257 111 G C 0.270 175.102 174.900 -0.113 0.000 1.042 111 G CA 0.108 45.130 45.100 -0.131 0.000 0.791 111 G HN 0.851 nan 8.290 nan 0.000 0.502 112 G N -1.869 106.864 108.800 -0.112 0.000 2.346 112 G HA2 0.520 4.463 3.960 -0.028 0.000 0.294 112 G HA3 0.520 4.463 3.960 -0.028 0.000 0.294 112 G C -1.461 173.390 174.900 -0.082 0.000 1.294 112 G CA -0.080 44.968 45.100 -0.087 0.000 0.962 112 G HN 1.741 nan 8.290 nan 0.000 0.508 113 L N -0.131 121.058 121.223 -0.057 0.000 2.543 113 L HA 0.694 5.017 4.340 -0.028 0.000 0.265 113 L C -0.301 176.560 176.870 -0.016 0.000 0.945 113 L CA -0.445 54.372 54.840 -0.040 0.000 0.869 113 L CB 2.018 44.046 42.059 -0.052 0.000 1.294 113 L HN 0.639 nan 8.230 nan 0.000 0.405 114 D N 3.737 124.139 120.400 0.004 0.000 2.431 114 D HA 0.203 4.826 4.640 -0.028 0.000 0.227 114 D C -0.013 176.302 176.300 0.026 0.000 1.030 114 D CA 0.672 54.682 54.000 0.017 0.000 0.897 114 D CB 0.877 41.696 40.800 0.031 0.000 1.058 114 D HN 0.448 nan 8.370 nan 0.000 0.500 115 M N 1.240 120.857 119.600 0.028 0.000 2.322 115 M HA 0.303 4.766 4.480 -0.028 0.000 0.286 115 M C -2.207 174.109 176.300 0.026 0.000 1.111 115 M CA -0.781 54.538 55.300 0.031 0.000 0.941 115 M CB 2.674 35.297 32.600 0.039 0.000 1.671 115 M HN -0.189 nan 8.290 nan 0.000 0.470 116 L N 6.864 128.099 121.223 0.019 0.000 2.294 116 L HA 0.615 4.938 4.340 -0.028 0.000 0.283 116 L C -1.607 175.250 176.870 -0.021 0.000 1.015 116 L CA -0.078 54.768 54.840 0.011 0.000 0.831 116 L CB 1.025 43.095 42.059 0.018 0.000 1.217 116 L HN 0.670 nan 8.230 nan 0.000 0.420 117 I N 6.554 127.112 120.570 -0.020 0.000 2.328 117 I HA 0.287 4.440 4.170 -0.028 0.000 0.287 117 I C -0.698 175.353 176.117 -0.109 0.000 1.012 117 I CA -0.443 60.822 61.300 -0.057 0.000 1.195 117 I CB 1.052 39.038 38.000 -0.023 0.000 1.350 117 I HN 0.447 nan 8.210 nan 0.000 0.464 118 L N 6.963 128.041 121.223 -0.242 0.000 2.264 118 L HA 0.395 4.718 4.340 -0.028 0.000 0.287 118 L C 0.861 177.493 176.870 -0.396 0.000 1.039 118 L CA -0.059 54.455 54.840 -0.543 0.000 0.829 118 L CB 0.697 42.135 42.059 -1.036 0.000 1.211 118 L HN 0.676 nan 8.230 nan 0.000 0.427 119 N N 1.400 119.983 118.700 -0.194 0.000 2.218 119 N HA -0.049 4.674 4.740 -0.028 0.000 0.224 119 N C 0.372 175.935 175.510 0.088 0.000 1.248 119 N CA -0.270 52.783 53.050 0.005 0.000 0.875 119 N CB 0.563 39.053 38.487 0.006 0.000 1.165 119 N HN 0.786 nan 8.380 nan 0.000 0.485 120 H N 1.480 120.618 119.070 0.113 0.000 2.852 120 H HA 0.395 4.934 4.556 -0.028 0.000 0.362 120 H C 0.582 176.046 175.328 0.228 0.000 1.122 120 H CA 0.063 56.197 56.048 0.143 0.000 1.419 120 H CB 0.444 30.264 29.762 0.095 0.000 1.401 120 H HN 0.180 nan 8.280 nan 0.000 0.609 121 I N -1.698 118.998 120.570 0.210 0.000 2.994 121 I HA 0.439 4.592 4.170 -0.028 0.000 0.306 121 I C -0.231 175.998 176.117 0.188 0.000 1.195 121 I CA -1.329 60.070 61.300 0.166 0.000 1.001 121 I CB 2.378 40.487 38.000 0.182 0.000 1.244 121 I HN 0.687 nan 8.210 nan 0.000 0.437 122 T N 1.722 116.375 114.554 0.165 0.000 2.898 122 T HA 0.209 4.542 4.350 -0.028 0.000 0.301 122 T C 0.201 174.994 174.700 0.155 0.000 1.049 122 T CA -0.172 62.017 62.100 0.148 0.000 1.095 122 T CB 0.013 68.957 68.868 0.125 0.000 0.976 122 T HN 0.638 nan 8.240 nan 0.000 0.539 123 N N 2.599 121.376 118.700 0.128 0.000 2.411 123 N HA 0.147 4.870 4.740 -0.028 0.000 0.261 123 N C -0.298 175.294 175.510 0.138 0.000 1.248 123 N CA 0.431 53.541 53.050 0.100 0.000 0.885 123 N CB 0.648 39.174 38.487 0.065 0.000 1.062 123 N HN 0.592 nan 8.380 nan 0.000 0.471 124 T N -0.149 114.456 114.554 0.085 0.000 2.879 124 T HA 0.607 4.940 4.350 -0.028 0.000 0.290 124 T C -0.542 174.135 174.700 -0.038 0.000 0.993 124 T CA -0.733 61.409 62.100 0.070 0.000 0.975 124 T CB 0.340 69.252 68.868 0.073 0.000 0.981 124 T HN 0.440 nan 8.240 nan 0.000 0.439 125 S N 4.450 120.113 115.700 -0.063 0.000 2.677 125 S HA 0.727 5.180 4.470 -0.028 0.000 0.304 125 S C -0.387 174.167 174.600 -0.077 0.000 1.108 125 S CA -1.084 57.069 58.200 -0.079 0.000 0.944 125 S CB 0.902 64.060 63.200 -0.070 0.000 1.127 125 S HN 0.758 nan 8.310 nan 0.000 0.511 126 L N 2.613 123.791 121.223 -0.074 0.000 2.369 126 L HA 0.428 4.751 4.340 -0.028 0.000 0.279 126 L C -0.032 176.812 176.870 -0.043 0.000 1.108 126 L CA -0.060 54.745 54.840 -0.058 0.000 0.852 126 L CB -0.450 41.574 42.059 -0.059 0.000 1.169 126 L HN 0.651 nan 8.230 nan 0.000 0.452 127 N N 3.800 122.481 118.700 -0.032 0.000 2.598 127 N HA 0.401 5.124 4.740 -0.028 0.000 0.263 127 N C -0.961 174.522 175.510 -0.044 0.000 1.254 127 N CA -0.813 52.212 53.050 -0.041 0.000 0.863 127 N CB 2.224 40.675 38.487 -0.060 0.000 1.586 127 N HN 0.311 nan 8.380 nan 0.000 0.491 128 L N 0.961 122.124 121.223 -0.100 0.000 2.483 128 L HA 0.161 4.484 4.340 -0.028 0.000 0.276 128 L C 0.248 176.948 176.870 -0.284 0.000 1.213 128 L CA 0.007 54.741 54.840 -0.178 0.000 0.843 128 L CB 0.073 41.969 42.059 -0.271 0.000 1.107 128 L HN 0.482 nan 8.230 nan 0.000 0.487 129 F N 1.858 121.640 119.950 -0.280 0.000 2.438 129 F HA 0.207 4.718 4.527 -0.026 0.000 0.356 129 F C 0.684 176.315 175.800 -0.282 0.000 1.099 129 F CA 0.131 58.009 58.000 -0.204 0.000 1.185 129 F CB 0.477 39.440 39.000 -0.062 0.000 1.115 129 F HN 0.477 nan 8.300 nan 0.000 0.526 130 H N 1.725 120.297 119.070 -0.830 0.000 2.302 130 H HA 0.156 4.695 4.556 -0.028 0.000 0.252 130 H C 0.094 174.887 175.328 -0.890 0.000 1.017 130 H CA 0.438 56.109 56.048 -0.628 0.000 1.404 130 H CB 0.548 30.130 29.762 -0.301 0.000 1.394 130 H HN 0.565 nan 8.280 nan 0.000 0.560 131 D N -0.713 119.331 120.400 -0.593 0.000 2.704 131 D HA -0.018 4.605 4.640 -0.028 0.000 0.291 131 D C -0.642 175.566 176.300 -0.153 0.000 1.610 131 D CA -0.060 53.737 54.000 -0.337 0.000 0.807 131 D CB -0.459 40.268 40.800 -0.122 0.000 1.233 131 D HN 0.086 nan 8.370 nan 0.000 0.445 132 D N 1.346 121.643 120.400 -0.172 0.000 2.558 132 D HA 0.217 4.840 4.640 -0.028 0.000 0.221 132 D C 1.368 177.830 176.300 0.270 0.000 1.143 132 D CA -0.316 53.740 54.000 0.092 0.000 1.010 132 D CB 0.009 40.879 40.800 0.117 0.000 1.068 132 D HN 0.250 nan 8.370 nan 0.000 0.511 133 I N 1.125 121.836 120.570 0.234 0.000 2.493 133 I HA -0.221 3.932 4.170 -0.028 0.000 0.254 133 I C 2.314 178.550 176.117 0.199 0.000 1.160 133 I CA 0.551 61.991 61.300 0.234 0.000 1.445 133 I CB -0.213 37.890 38.000 0.172 0.000 1.086 133 I HN 0.481 nan 8.210 nan 0.000 0.433 134 H N 0.297 119.442 119.070 0.124 0.000 2.353 134 H HA -0.271 4.268 4.556 -0.027 0.000 0.300 134 H C 2.289 177.701 175.328 0.140 0.000 1.090 134 H CA 2.303 58.416 56.048 0.108 0.000 1.327 134 H CB 0.016 29.833 29.762 0.091 0.000 1.383 134 H HN 0.407 nan 8.280 nan 0.000 0.508 135 H N 0.282 119.439 119.070 0.145 0.000 2.389 135 H HA -0.058 4.482 4.556 -0.027 0.000 0.299 135 H C 2.358 177.725 175.328 0.063 0.000 1.081 135 H CA 1.673 57.779 56.048 0.097 0.000 1.345 135 H CB -0.240 29.607 29.762 0.143 0.000 1.393 135 H HN 0.097 nan 8.280 nan 0.000 0.520 136 V N 0.803 120.734 119.914 0.028 0.000 2.295 136 V HA -0.242 3.861 4.120 -0.028 0.000 0.246 136 V C 2.696 178.726 176.094 -0.108 0.000 1.049 136 V CA 2.230 64.490 62.300 -0.068 0.000 1.024 136 V CB -0.600 31.243 31.823 0.035 0.000 0.648 136 V HN 0.398 nan 8.190 nan 0.000 0.447 137 R N 0.227 120.684 120.500 -0.072 0.000 2.081 137 R HA -0.211 4.112 4.340 -0.028 0.000 0.235 137 R C 2.464 178.691 176.300 -0.121 0.000 1.131 137 R CA 2.044 58.094 56.100 -0.084 0.000 0.960 137 R CB -0.250 30.007 30.300 -0.071 0.000 0.856 137 R HN 0.469 nan 8.270 nan 0.000 0.436 138 K N -0.241 120.046 120.400 -0.189 0.000 2.097 138 K HA -0.074 4.229 4.320 -0.028 0.000 0.205 138 K C 1.962 178.498 176.600 -0.107 0.000 1.050 138 K CA 1.685 57.878 56.287 -0.155 0.000 0.938 138 K CB 0.044 32.442 32.500 -0.170 0.000 0.718 138 K HN 0.097 nan 8.250 nan 0.000 0.442 139 S N 0.699 116.287 115.700 -0.187 0.000 2.368 139 S HA -0.122 4.331 4.470 -0.028 0.000 0.225 139 S C 1.831 176.378 174.600 -0.088 0.000 1.030 139 S CA 1.239 59.340 58.200 -0.165 0.000 0.999 139 S CB -0.104 62.922 63.200 -0.290 0.000 0.844 139 S HN 0.283 nan 8.310 nan 0.000 0.459 140 M N 1.248 120.803 119.600 -0.075 0.000 2.175 140 M HA 0.015 4.478 4.480 -0.028 0.000 0.264 140 M C 2.011 178.348 176.300 0.062 0.000 1.063 140 M CA 1.220 56.522 55.300 0.003 0.000 1.119 140 M CB -1.231 31.365 32.600 -0.006 0.000 1.377 140 M HN 0.249 nan 8.290 nan 0.000 0.415 141 E N -0.221 119.987 120.200 0.013 0.000 2.046 141 E HA -0.065 4.268 4.350 -0.028 0.000 0.190 141 E C 2.307 178.933 176.600 0.043 0.000 0.982 141 E CA 1.092 57.504 56.400 0.020 0.000 0.800 141 E CB -0.172 29.530 29.700 0.002 0.000 0.756 141 E HN 0.301 nan 8.360 nan 0.000 0.449 142 V N 2.301 122.246 119.914 0.053 0.000 2.346 142 V HA -0.158 3.945 4.120 -0.028 0.000 0.244 142 V C 1.671 177.837 176.094 0.119 0.000 1.037 142 V CA 1.469 63.850 62.300 0.135 0.000 1.029 142 V CB -0.411 31.494 31.823 0.136 0.000 0.663 142 V HN 0.149 nan 8.190 nan 0.000 0.454 143 N N -1.036 117.644 118.700 -0.033 0.000 2.416 143 N HA 0.008 4.731 4.740 -0.028 0.000 0.177 143 N C 1.248 176.465 175.510 -0.489 0.000 1.036 143 N CA 0.954 53.845 53.050 -0.265 0.000 0.901 143 N CB 0.109 38.462 38.487 -0.223 0.000 0.976 143 N HN 0.570 nan 8.380 nan 0.000 0.444 144 F N 0.014 119.763 119.950 -0.333 0.000 2.423 144 F HA 0.348 4.852 4.527 -0.037 0.000 0.269 144 F C 1.635 177.365 175.800 -0.118 0.000 0.880 144 F CA -0.056 57.776 58.000 -0.280 0.000 1.134 144 F CB -0.465 38.412 39.000 -0.205 0.000 1.143 144 F HN -0.220 nan 8.300 nan 0.000 0.802 145 L N 0.894 121.871 121.223 -0.410 0.000 2.083 145 L HA -0.180 4.143 4.340 -0.028 0.000 0.209 145 L C 2.666 179.393 176.870 -0.239 0.000 1.083 145 L CA 1.721 56.268 54.840 -0.488 0.000 0.752 145 L CB -0.798 41.154 42.059 -0.178 0.000 0.899 145 L HN 0.462 nan 8.230 nan 0.000 0.433 146 S N -1.099 114.596 115.700 -0.009 0.000 2.399 146 S HA -0.218 4.235 4.470 -0.028 0.000 0.231 146 S C 1.962 176.703 174.600 0.235 0.000 1.022 146 S CA 0.826 59.114 58.200 0.147 0.000 0.983 146 S CB -0.628 62.746 63.200 0.292 0.000 0.803 146 S HN 0.325 nan 8.310 nan 0.000 0.480 147 Y N 2.094 122.377 120.300 -0.029 0.000 2.224 147 Y HA 0.009 4.540 4.550 -0.033 0.000 0.289 147 Y C 2.774 178.717 175.900 0.072 0.000 1.146 147 Y CA 0.065 58.194 58.100 0.047 0.000 1.182 147 Y CB -1.093 37.402 38.460 0.058 0.000 0.983 147 Y HN 0.154 nan 8.280 nan 0.000 0.524 148 V N -1.226 118.657 119.914 -0.053 0.000 2.307 148 V HA -0.246 3.857 4.120 -0.028 0.000 0.245 148 V C 2.345 178.401 176.094 -0.063 0.000 1.045 148 V CA 1.519 63.678 62.300 -0.236 0.000 1.024 148 V CB -1.060 30.302 31.823 -0.768 0.000 0.651 148 V HN 0.194 nan 8.190 nan 0.000 0.449 149 V N -0.102 119.777 119.914 -0.057 0.000 2.343 149 V HA -0.267 3.836 4.120 -0.028 0.000 0.247 149 V C 2.339 178.457 176.094 0.040 0.000 1.051 149 V CA 2.027 64.323 62.300 -0.007 0.000 1.036 149 V CB -0.586 31.236 31.823 -0.002 0.000 0.654 149 V HN 0.437 nan 8.190 nan 0.000 0.451 150 L N -0.440 120.828 121.223 0.075 0.000 2.046 150 L HA -0.179 4.144 4.340 -0.028 0.000 0.208 150 L C 2.641 179.566 176.870 0.092 0.000 1.077 150 L CA 1.972 56.863 54.840 0.085 0.000 0.747 150 L CB -0.969 41.148 42.059 0.096 0.000 0.896 150 L HN 0.339 nan 8.230 nan 0.000 0.432 151 T N -0.687 113.955 114.554 0.147 0.000 2.708 151 T HA -0.160 4.173 4.350 -0.028 0.000 0.266 151 T C 2.005 176.791 174.700 0.142 0.000 1.037 151 T CA 1.378 63.597 62.100 0.198 0.000 1.146 151 T CB -0.203 68.883 68.868 0.363 0.000 0.865 151 T HN 0.049 nan 8.240 nan 0.000 0.435 152 V N 1.690 121.668 119.914 0.107 0.000 2.332 152 V HA -0.190 3.913 4.120 -0.028 0.000 0.248 152 V C 2.862 178.982 176.094 0.044 0.000 1.055 152 V CA 1.758 64.103 62.300 0.076 0.000 1.038 152 V CB -1.157 30.697 31.823 0.050 0.000 0.651 152 V HN 0.537 nan 8.190 nan 0.000 0.450 153 A N -0.326 122.511 122.820 0.028 0.000 1.933 153 A HA -0.052 4.251 4.320 -0.028 0.000 0.218 153 A C 2.293 179.869 177.584 -0.012 0.000 1.175 153 A CA 2.014 54.050 52.037 -0.003 0.000 0.628 153 A CB -0.540 18.449 19.000 -0.018 0.000 0.814 153 A HN 0.587 nan 8.150 nan 0.000 0.444 154 A N -1.249 121.577 122.820 0.010 0.000 2.081 154 A HA 0.270 4.573 4.320 -0.028 0.000 0.214 154 A C 1.939 179.528 177.584 0.009 0.000 1.158 154 A CA 1.011 53.047 52.037 -0.001 0.000 0.724 154 A CB -0.378 18.633 19.000 0.019 0.000 0.826 154 A HN 0.472 nan 8.150 nan 0.000 0.463 155 L N 0.635 121.877 121.223 0.031 0.000 2.046 155 L HA -0.035 4.288 4.340 -0.028 0.000 0.208 155 L C -0.831 176.028 176.870 -0.018 0.000 1.077 155 L CA 2.228 57.082 54.840 0.023 0.000 0.747 155 L CB -1.048 41.041 42.059 0.051 0.000 0.896 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 P HA -0.191 nan 4.420 nan 0.000 0.216 156 P C 2.010 179.287 177.300 -0.038 0.000 1.153 156 P CA 1.798 64.878 63.100 -0.034 0.000 0.858 156 P CB -0.083 31.599 31.700 -0.030 0.000 0.789 157 M N -1.710 117.867 119.600 -0.038 0.000 2.132 157 M HA -0.109 4.354 4.480 -0.028 0.000 0.263 157 M C 2.036 178.316 176.300 -0.033 0.000 1.065 157 M CA 1.648 56.923 55.300 -0.041 0.000 1.122 157 M CB -0.800 31.769 32.600 -0.052 0.000 1.365 157 M HN -0.075 nan 8.290 nan 0.000 0.411 158 L N -0.326 120.882 121.223 -0.025 0.000 2.141 158 L HA -0.193 4.130 4.340 -0.028 0.000 0.209 158 L C 2.296 179.145 176.870 -0.035 0.000 1.094 158 L CA 1.173 56.003 54.840 -0.017 0.000 0.763 158 L CB -0.558 41.504 42.059 0.005 0.000 0.908 158 L HN 0.255 nan 8.230 nan 0.000 0.437 159 K N -0.188 120.179 120.400 -0.055 0.000 2.097 159 K HA -0.171 4.132 4.320 -0.028 0.000 0.205 159 K C 2.169 178.739 176.600 -0.049 0.000 1.050 159 K CA 1.135 57.379 56.287 -0.071 0.000 0.938 159 K CB -0.071 32.376 32.500 -0.088 0.000 0.718 159 K HN 0.363 nan 8.250 nan 0.000 0.442 160 Q N 0.075 119.851 119.800 -0.041 0.000 2.124 160 Q HA -0.112 4.211 4.340 -0.028 0.000 0.202 160 Q C 1.841 177.825 176.000 -0.027 0.000 0.977 160 Q CA 1.782 57.565 55.803 -0.034 0.000 0.850 160 Q CB 0.062 28.779 28.738 -0.034 0.000 0.901 160 Q HN 0.310 nan 8.270 nan 0.000 0.429 161 S N -0.408 115.278 115.700 -0.024 0.000 2.556 161 S HA 0.073 4.526 4.470 -0.028 0.000 0.216 161 S C 0.196 174.790 174.600 -0.009 0.000 0.970 161 S CA -0.378 57.814 58.200 -0.015 0.000 0.912 161 S CB 0.181 63.375 63.200 -0.011 0.000 0.790 161 S HN 0.258 nan 8.310 nan 0.000 0.504 162 N N 1.933 120.623 118.700 -0.015 0.000 2.705 162 N HA -0.114 4.609 4.740 -0.028 0.000 0.255 162 N C 0.441 175.954 175.510 0.005 0.000 1.008 162 N CA 0.910 53.954 53.050 -0.010 0.000 0.742 162 N CB -1.551 36.933 38.487 -0.005 0.000 0.906 162 N HN 0.697 nan 8.380 nan 0.000 0.541 163 G N -0.848 107.955 108.800 0.005 0.000 2.531 163 G HA2 0.633 4.576 3.960 -0.028 0.000 0.253 163 G HA3 0.633 4.576 3.960 -0.028 0.000 0.253 163 G C -0.370 174.553 174.900 0.038 0.000 1.439 163 G CA -0.108 45.005 45.100 0.020 0.000 1.056 163 G HN 0.220 nan 8.290 nan 0.000 0.555 164 S N -1.183 114.545 115.700 0.046 0.000 2.536 164 S HA 0.500 4.953 4.470 -0.028 0.000 0.271 164 S C -0.942 173.691 174.600 0.055 0.000 1.134 164 S CA -0.325 57.909 58.200 0.057 0.000 0.897 164 S CB 1.661 64.888 63.200 0.046 0.000 1.094 164 S HN 0.466 nan 8.310 nan 0.000 0.473 165 I N 2.187 122.798 120.570 0.068 0.000 2.378 165 I HA 0.522 4.675 4.170 -0.028 0.000 0.291 165 I C -0.946 175.159 176.117 -0.021 0.000 0.992 165 I CA -0.874 60.450 61.300 0.039 0.000 1.154 165 I CB 1.732 39.797 38.000 0.109 0.000 1.315 165 I HN 0.256 nan 8.210 nan 0.000 0.448 166 V N 7.114 126.986 119.914 -0.069 0.000 2.409 166 V HA 0.374 4.477 4.120 -0.028 0.000 0.291 166 V C -0.201 175.796 176.094 -0.162 0.000 1.020 166 V CA -0.679 61.564 62.300 -0.095 0.000 0.848 166 V CB 1.948 33.731 31.823 -0.066 0.000 0.990 166 V HN 0.392 nan 8.190 nan 0.000 0.430 167 V N 5.860 125.661 119.914 -0.189 0.000 2.357 167 V HA 0.382 4.485 4.120 -0.028 0.000 0.284 167 V C -0.021 176.022 176.094 -0.085 0.000 1.018 167 V CA -0.627 61.557 62.300 -0.193 0.000 0.841 167 V CB 1.868 33.462 31.823 -0.383 0.000 0.991 167 V HN 0.618 nan 8.190 nan 0.000 0.437 168 V N 4.626 124.535 119.914 -0.008 0.000 2.432 168 V HA 0.517 4.620 4.120 -0.028 0.000 0.271 168 V C 0.463 176.558 176.094 0.003 0.000 1.046 168 V CA 0.490 62.787 62.300 -0.006 0.000 0.945 168 V CB 1.121 32.950 31.823 0.009 0.000 0.992 168 V HN 0.952 nan 8.190 nan 0.000 0.471 169 S N 3.443 119.121 115.700 -0.036 0.000 3.255 169 S HA 0.848 5.301 4.470 -0.028 0.000 0.305 169 S C -0.583 174.015 174.600 -0.004 0.000 1.067 169 S CA -0.367 57.802 58.200 -0.051 0.000 0.966 169 S CB 2.108 65.251 63.200 -0.094 0.000 1.366 169 S HN 0.731 nan 8.310 nan 0.000 0.717 170 S N 0.098 115.800 115.700 0.003 0.000 2.547 170 S HA 0.422 4.875 4.470 -0.028 0.000 0.270 170 S C 0.656 175.316 174.600 0.101 0.000 1.150 170 S CA -0.739 57.514 58.200 0.089 0.000 0.850 170 S CB 1.187 64.510 63.200 0.205 0.000 1.118 170 S HN 0.606 nan 8.310 nan 0.000 0.461 171 L N 1.139 122.444 121.223 0.137 0.000 2.081 171 L HA -0.186 4.137 4.340 -0.028 0.000 0.212 171 L C 2.406 179.476 176.870 0.334 0.000 1.080 171 L CA 1.878 56.851 54.840 0.222 0.000 0.754 171 L CB -0.506 41.701 42.059 0.247 0.000 0.893 171 L HN 0.909 nan 8.230 nan 0.000 0.433 172 A N -0.322 122.676 122.820 0.297 0.000 2.235 172 A HA 0.105 4.408 4.320 -0.028 0.000 0.208 172 A C 1.949 179.788 177.584 0.425 0.000 1.172 172 A CA 0.963 53.273 52.037 0.456 0.000 0.786 172 A CB -0.649 18.559 19.000 0.346 0.000 0.804 172 A HN 0.441 nan 8.150 nan 0.000 0.479 173 G N -1.547 107.355 108.800 0.170 0.000 3.126 173 G HA2 0.203 4.146 3.960 -0.028 0.000 0.224 173 G HA3 0.203 4.146 3.960 -0.028 0.000 0.224 173 G C 1.188 175.734 174.900 -0.589 0.000 1.142 173 G CA 0.053 45.087 45.100 -0.109 0.000 0.759 173 G HN 0.274 nan 8.290 nan 0.000 0.550 174 K N -0.409 119.811 120.400 -0.299 0.000 2.504 174 K HA 0.234 4.537 4.320 -0.028 0.000 0.203 174 K C 0.514 177.090 176.600 -0.039 0.000 1.350 174 K CA 0.424 56.531 56.287 -0.299 0.000 0.953 174 K CB 1.174 33.656 32.500 -0.030 0.000 1.243 174 K HN 0.309 nan 8.250 nan 0.000 0.534 175 V N -1.928 118.116 119.914 0.215 0.000 3.141 175 V HA 0.868 4.971 4.120 -0.028 0.000 0.312 175 V C -0.841 175.463 176.094 0.350 0.000 1.157 175 V CA -1.385 61.073 62.300 0.264 0.000 1.041 175 V CB 1.720 33.585 31.823 0.069 0.000 1.071 175 V HN 0.038 nan 8.190 nan 0.000 0.441 176 A N 1.351 124.250 122.820 0.132 0.000 2.310 176 A HA 0.863 5.166 4.320 -0.028 0.000 0.299 176 A C -1.199 176.322 177.584 -0.106 0.000 1.147 176 A CA -0.337 51.740 52.037 0.067 0.000 0.818 176 A CB 0.291 19.276 19.000 -0.024 0.000 1.096 176 A HN 0.976 nan 8.150 nan 0.000 0.495 177 Y N 1.473 121.814 120.300 0.069 0.000 2.524 177 Y HA 0.519 5.051 4.550 -0.030 0.000 0.347 177 Y C -1.955 173.963 175.900 0.030 0.000 1.005 177 Y CA -1.875 56.257 58.100 0.053 0.000 1.025 177 Y CB 1.856 40.357 38.460 0.068 0.000 1.275 177 Y HN 0.579 nan 8.280 nan 0.000 0.460 178 P HA 0.245 nan 4.420 nan 0.000 0.274 178 P C -0.212 177.153 177.300 0.108 0.000 1.237 178 P CA -0.116 63.048 63.100 0.106 0.000 0.793 178 P CB 1.012 32.756 31.700 0.073 0.000 0.977 179 M N -1.821 117.821 119.600 0.070 0.000 2.990 179 M HA -0.183 4.280 4.480 -0.028 0.000 0.206 179 M C 0.323 176.651 176.300 0.048 0.000 0.594 179 M CA 1.157 56.483 55.300 0.043 0.000 0.787 179 M CB -2.456 30.156 32.600 0.020 0.000 2.812 179 M HN 0.232 nan 8.290 nan 0.000 0.300 180 V N -3.521 116.442 119.914 0.082 0.000 2.872 180 V HA 0.778 4.881 4.120 -0.028 0.000 0.367 180 V C 1.350 177.536 176.094 0.153 0.000 1.343 180 V CA 0.169 62.533 62.300 0.107 0.000 1.219 180 V CB 0.179 32.038 31.823 0.060 0.000 1.308 180 V HN 0.351 nan 8.190 nan 0.000 0.610 181 A N 1.560 124.438 122.820 0.096 0.000 1.858 181 A HA 0.074 4.377 4.320 -0.028 0.000 0.216 181 A C 2.419 179.985 177.584 -0.030 0.000 1.190 181 A CA 2.509 54.541 52.037 -0.007 0.000 0.617 181 A CB -0.747 18.187 19.000 -0.110 0.000 0.827 181 A HN 1.247 nan 8.150 nan 0.000 0.443 182 A N -1.615 121.219 122.820 0.024 0.000 1.902 182 A HA -0.128 4.175 4.320 -0.028 0.000 0.217 182 A C 2.180 179.762 177.584 -0.003 0.000 1.181 182 A CA 1.754 53.769 52.037 -0.037 0.000 0.623 182 A CB -0.861 18.105 19.000 -0.056 0.000 0.818 182 A HN 0.797 nan 8.150 nan 0.000 0.443 183 Y N 0.500 120.783 120.300 -0.028 0.000 2.145 183 Y HA -0.164 4.372 4.550 -0.025 0.000 0.286 183 Y C 2.888 178.789 175.900 0.003 0.000 1.145 183 Y CA 1.917 60.008 58.100 -0.015 0.000 1.148 183 Y CB -0.458 38.021 38.460 0.032 0.000 0.981 183 Y HN 0.309 nan 8.280 nan 0.000 0.507 184 S N 0.112 115.917 115.700 0.174 0.000 2.370 184 S HA -0.232 4.221 4.470 -0.028 0.000 0.226 184 S C 2.263 176.865 174.600 0.003 0.000 1.033 184 S CA 1.331 59.606 58.200 0.125 0.000 1.011 184 S CB -0.900 62.390 63.200 0.149 0.000 0.852 184 S HN 0.665 nan 8.310 nan 0.000 0.457 185 A N 1.313 124.067 122.820 -0.111 0.000 1.883 185 A HA -0.118 4.185 4.320 -0.028 0.000 0.217 185 A C 2.485 179.980 177.584 -0.149 0.000 1.186 185 A CA 2.527 54.466 52.037 -0.164 0.000 0.624 185 A CB -1.364 17.522 19.000 -0.189 0.000 0.822 185 A HN 0.853 nan 8.150 nan 0.000 0.444 186 S N -0.662 114.931 115.700 -0.179 0.000 2.383 186 S HA -0.130 4.323 4.470 -0.028 0.000 0.227 186 S C 1.855 176.324 174.600 -0.218 0.000 1.026 186 S CA 1.342 59.415 58.200 -0.212 0.000 0.981 186 S CB -0.201 62.879 63.200 -0.201 0.000 0.818 186 S HN 0.449 nan 8.310 nan 0.000 0.472 187 K N 0.739 120.991 120.400 -0.246 0.000 2.116 187 K HA 0.204 4.507 4.320 -0.028 0.000 0.203 187 K C 1.734 178.301 176.600 -0.056 0.000 1.052 187 K CA 0.749 56.908 56.287 -0.212 0.000 0.952 187 K CB -0.843 31.461 32.500 -0.326 0.000 0.729 187 K HN 0.496 nan 8.250 nan 0.000 0.446 188 F N 1.695 121.549 119.950 -0.160 0.000 2.126 188 F HA -0.266 4.245 4.527 -0.027 0.000 0.299 188 F C 2.461 178.178 175.800 -0.140 0.000 1.096 188 F CA 1.300 59.234 58.000 -0.110 0.000 1.255 188 F CB -0.331 38.609 39.000 -0.100 0.000 0.997 188 F HN 0.041 nan 8.300 nan 0.000 0.479 189 A N 0.170 122.939 122.820 -0.085 0.000 1.908 189 A HA -0.174 4.129 4.320 -0.028 0.000 0.218 189 A C 2.182 179.678 177.584 -0.146 0.000 1.181 189 A CA 1.479 53.292 52.037 -0.373 0.000 0.627 189 A CB -1.092 17.318 19.000 -0.983 0.000 0.818 189 A HN 0.404 nan 8.150 nan 0.000 0.445 190 L N -0.559 120.704 121.223 0.066 0.000 2.042 190 L HA -0.223 4.100 4.340 -0.028 0.000 0.210 190 L C 2.478 179.567 176.870 0.365 0.000 1.076 190 L CA 1.726 56.804 54.840 0.397 0.000 0.749 190 L CB -0.561 41.609 42.059 0.185 0.000 0.893 190 L HN 0.426 nan 8.230 nan 0.000 0.432 191 D N 0.051 120.528 120.400 0.128 0.000 2.084 191 D HA -0.143 4.480 4.640 -0.028 0.000 0.194 191 D C 2.099 178.461 176.300 0.102 0.000 0.990 191 D CA 1.558 55.600 54.000 0.072 0.000 0.826 191 D CB -0.202 40.550 40.800 -0.079 0.000 0.971 191 D HN 0.204 nan 8.370 nan 0.000 0.453 192 G N -0.552 108.297 108.800 0.080 0.000 2.446 192 G HA2 -0.286 3.657 3.960 -0.028 0.000 0.217 192 G HA3 -0.286 3.657 3.960 -0.028 0.000 0.217 192 G C 1.689 176.642 174.900 0.088 0.000 1.168 192 G CA 0.786 45.925 45.100 0.065 0.000 0.771 192 G HN 0.368 nan 8.290 nan 0.000 0.551 193 F N 0.338 120.313 119.950 0.042 0.000 2.060 193 F HA 0.114 4.655 4.527 0.023 0.000 0.295 193 F C 2.377 178.093 175.800 -0.141 0.000 1.120 193 F CA 1.395 59.383 58.000 -0.020 0.000 1.205 193 F CB -0.129 38.929 39.000 0.097 0.000 0.986 193 F HN 0.108 nan 8.300 nan 0.000 0.470 194 F N 0.029 120.094 119.950 0.191 0.000 2.234 194 F HA -0.140 4.368 4.527 -0.032 0.000 0.299 194 F C 2.586 178.328 175.800 -0.097 0.000 1.087 194 F CA 1.353 59.378 58.000 0.041 0.000 1.340 194 F CB -0.844 38.246 39.000 0.149 0.000 1.031 194 F HN -0.114 nan 8.300 nan 0.000 0.500 195 S N -0.850 114.898 115.700 0.080 0.000 2.402 195 S HA -0.149 4.304 4.470 -0.028 0.000 0.229 195 S C 2.250 176.796 174.600 -0.091 0.000 1.021 195 S CA 1.283 59.483 58.200 0.001 0.000 0.974 195 S CB -0.341 62.868 63.200 0.015 0.000 0.800 195 S HN 0.255 nan 8.310 nan 0.000 0.484 196 S N 1.521 117.121 115.700 -0.168 0.000 2.355 196 S HA 0.045 4.498 4.470 -0.028 0.000 0.222 196 S C 1.790 176.191 174.600 -0.331 0.000 1.031 196 S CA 0.759 58.821 58.200 -0.231 0.000 0.993 196 S CB -0.268 62.770 63.200 -0.270 0.000 0.859 196 S HN 0.344 nan 8.310 nan 0.000 0.453 197 I N 1.742 121.999 120.570 -0.522 0.000 2.361 197 I HA -0.105 4.048 4.170 -0.028 0.000 0.251 197 I C 2.472 178.193 176.117 -0.661 0.000 1.133 197 I CA 1.113 62.017 61.300 -0.659 0.000 1.413 197 I CB -1.074 36.431 38.000 -0.824 0.000 1.073 197 I HN 0.295 nan 8.210 nan 0.000 0.424 198 R N 1.556 121.826 120.500 -0.384 0.000 2.091 198 R HA -0.197 4.126 4.340 -0.028 0.000 0.238 198 R C 2.242 178.478 176.300 -0.106 0.000 1.136 198 R CA 1.581 57.556 56.100 -0.209 0.000 0.959 198 R CB 0.007 30.273 30.300 -0.056 0.000 0.856 198 R HN 0.298 nan 8.270 nan 0.000 0.437 199 K N 0.139 120.480 120.400 -0.099 0.000 2.097 199 K HA -0.143 4.160 4.320 -0.028 0.000 0.206 199 K C 2.018 178.606 176.600 -0.021 0.000 1.049 199 K CA 1.747 58.014 56.287 -0.034 0.000 0.933 199 K CB -0.023 32.458 32.500 -0.031 0.000 0.717 199 K HN 0.362 nan 8.250 nan 0.000 0.442 200 E N -0.156 119.995 120.200 -0.082 0.000 2.106 200 E HA -0.171 4.162 4.350 -0.028 0.000 0.192 200 E C 1.806 178.495 176.600 0.149 0.000 0.984 200 E CA 0.986 57.381 56.400 -0.008 0.000 0.806 200 E CB -0.056 29.603 29.700 -0.068 0.000 0.750 200 E HN 0.313 nan 8.360 nan 0.000 0.458 201 Y N 0.665 120.959 120.300 -0.012 0.000 2.293 201 Y HA -0.127 4.419 4.550 -0.006 0.000 0.291 201 Y C 2.693 178.601 175.900 0.014 0.000 1.137 201 Y CA 0.619 58.722 58.100 0.005 0.000 1.202 201 Y CB -0.956 37.514 38.460 0.016 0.000 0.990 201 Y HN 0.005 nan 8.280 nan 0.000 0.537 202 S N -0.064 115.739 115.700 0.173 0.000 2.356 202 S HA -0.127 4.326 4.470 -0.028 0.000 0.223 202 S C 2.263 176.916 174.600 0.088 0.000 1.032 202 S CA 1.549 59.817 58.200 0.113 0.000 1.005 202 S CB -0.737 62.518 63.200 0.092 0.000 0.867 202 S HN 0.310 nan 8.310 nan 0.000 0.449 203 V N 1.124 121.085 119.914 0.079 0.000 2.719 203 V HA 0.076 4.179 4.120 -0.028 0.000 0.252 203 V C 1.987 178.115 176.094 0.056 0.000 1.065 203 V CA 1.921 64.257 62.300 0.060 0.000 1.086 203 V CB -0.838 31.013 31.823 0.047 0.000 0.700 203 V HN 0.641 nan 8.190 nan 0.000 0.467 204 S N -0.402 115.341 115.700 0.072 0.000 2.593 204 S HA 0.204 4.657 4.470 -0.028 0.000 0.217 204 S C 1.019 175.638 174.600 0.033 0.000 0.966 204 S CA 0.093 58.325 58.200 0.054 0.000 0.914 204 S CB -0.471 62.770 63.200 0.068 0.000 0.776 204 S HN 0.698 nan 8.310 nan 0.000 0.523 205 R N -0.031 120.495 120.500 0.043 0.000 3.336 205 R HA -0.100 4.223 4.340 -0.028 0.000 0.260 205 R C -1.153 175.139 176.300 -0.013 0.000 1.032 205 R CA 0.481 56.594 56.100 0.023 0.000 0.693 205 R CB -2.567 27.742 30.300 0.015 0.000 1.134 205 R HN 0.380 nan 8.270 nan 0.000 0.433 206 V N 1.624 121.516 119.914 -0.036 0.000 2.385 206 V HA 0.073 4.176 4.120 -0.028 0.000 0.269 206 V C 0.965 176.995 176.094 -0.106 0.000 1.043 206 V CA -0.378 61.823 62.300 -0.164 0.000 0.906 206 V CB 1.485 33.022 31.823 -0.477 0.000 0.995 206 V HN 0.202 nan 8.190 nan 0.000 0.467 207 N N 4.850 123.500 118.700 -0.083 0.000 3.250 207 N HA 0.166 4.889 4.740 -0.028 0.000 0.307 207 N C -0.831 174.665 175.510 -0.023 0.000 1.355 207 N CA 0.130 53.164 53.050 -0.026 0.000 1.192 207 N CB 0.186 38.664 38.487 -0.016 0.000 1.478 207 N HN 0.436 nan 8.380 nan 0.000 0.543 208 V N 1.045 120.948 119.914 -0.019 0.000 2.444 208 V HA 0.372 4.475 4.120 -0.028 0.000 0.294 208 V C 0.072 176.265 176.094 0.164 0.000 1.022 208 V CA -0.970 61.353 62.300 0.038 0.000 0.850 208 V CB 1.458 33.262 31.823 -0.031 0.000 0.992 208 V HN 0.461 nan 8.190 nan 0.000 0.426 209 S N 5.858 121.633 115.700 0.126 0.000 2.601 209 S HA 0.766 5.219 4.470 -0.028 0.000 0.271 209 S C -0.570 174.116 174.600 0.143 0.000 1.305 209 S CA -0.541 57.736 58.200 0.128 0.000 1.022 209 S CB 1.189 64.437 63.200 0.081 0.000 0.940 209 S HN 0.510 nan 8.310 nan 0.000 0.525 210 I N 1.705 122.349 120.570 0.123 0.000 2.447 210 I HA 0.314 4.467 4.170 -0.028 0.000 0.287 210 I C -0.609 175.533 176.117 0.043 0.000 1.023 210 I CA -0.399 60.959 61.300 0.098 0.000 1.083 210 I CB 2.354 40.437 38.000 0.139 0.000 1.245 210 I HN 0.634 nan 8.210 nan 0.000 0.434 211 T N 6.908 121.462 114.554 -0.000 0.000 2.791 211 T HA 0.449 4.782 4.350 -0.028 0.000 0.288 211 T C -0.628 174.029 174.700 -0.071 0.000 0.999 211 T CA -0.369 61.713 62.100 -0.029 0.000 0.952 211 T CB 1.334 70.183 68.868 -0.032 0.000 0.938 211 T HN 0.211 nan 8.240 nan 0.000 0.444 212 L N 4.098 125.272 121.223 -0.081 0.000 2.275 212 L HA 0.584 4.907 4.340 -0.028 0.000 0.288 212 L C -0.725 176.038 176.870 -0.178 0.000 1.046 212 L CA -0.370 54.400 54.840 -0.117 0.000 0.805 212 L CB 0.301 42.305 42.059 -0.092 0.000 1.193 212 L HN 0.736 nan 8.230 nan 0.000 0.426 213 C N 4.442 123.643 119.300 -0.165 0.000 2.329 213 C HA 0.668 5.111 4.460 -0.028 0.000 0.329 213 C C -0.082 174.792 174.990 -0.193 0.000 1.275 213 C CA -0.985 57.924 59.018 -0.182 0.000 1.726 213 C CB 0.951 28.625 27.740 -0.109 0.000 2.291 213 C HN 0.560 nan 8.230 nan 0.000 0.514 214 V N 5.329 125.078 119.914 -0.275 0.000 2.350 214 V HA 0.413 4.516 4.120 -0.028 0.000 0.285 214 V C -0.232 175.862 176.094 0.000 0.000 1.014 214 V CA -0.146 62.049 62.300 -0.176 0.000 0.831 214 V CB 0.944 32.568 31.823 -0.331 0.000 1.000 214 V HN 0.701 nan 8.190 nan 0.000 0.433 215 L N 4.172 125.430 121.223 0.058 0.000 2.317 215 L HA 0.751 5.074 4.340 -0.028 0.000 0.281 215 L C 1.061 177.998 176.870 0.111 0.000 1.024 215 L CA -0.321 54.590 54.840 0.119 0.000 0.810 215 L CB 1.719 43.845 42.059 0.112 0.000 1.240 215 L HN 0.691 nan 8.230 nan 0.000 0.427 216 G N 1.744 110.611 108.800 0.111 0.000 2.504 216 G HA2 0.328 4.271 3.960 -0.028 0.000 0.257 216 G HA3 0.328 4.271 3.960 -0.028 0.000 0.257 216 G C -0.623 174.309 174.900 0.052 0.000 1.451 216 G CA -0.660 44.482 45.100 0.070 0.000 1.059 216 G HN 0.394 nan 8.290 nan 0.000 0.550 217 L N 0.648 121.886 121.223 0.026 0.000 2.418 217 L HA 0.349 4.672 4.340 -0.028 0.000 0.274 217 L C -0.523 176.376 176.870 0.049 0.000 1.135 217 L CA -0.203 54.646 54.840 0.014 0.000 0.870 217 L CB 0.079 42.136 42.059 -0.005 0.000 1.154 217 L HN 0.122 nan 8.230 nan 0.000 0.462 218 I N 4.547 125.150 120.570 0.055 0.000 2.509 218 I HA 0.241 4.394 4.170 -0.028 0.000 0.293 218 I C 0.159 176.304 176.117 0.046 0.000 1.020 218 I CA -0.714 60.637 61.300 0.085 0.000 1.088 218 I CB 1.560 39.620 38.000 0.100 0.000 1.267 218 I HN 0.614 nan 8.210 nan 0.000 0.430 219 D N 2.344 122.775 120.400 0.051 0.000 2.652 219 D HA -0.045 4.578 4.640 -0.028 0.000 0.247 219 D C 0.641 176.952 176.300 0.018 0.000 1.232 219 D CA -0.242 53.776 54.000 0.030 0.000 0.863 219 D CB -0.717 40.105 40.800 0.036 0.000 1.023 219 D HN 0.588 nan 8.370 nan 0.000 0.474 220 T N -3.085 111.477 114.554 0.013 0.000 2.900 220 T HA 0.026 4.359 4.350 -0.028 0.000 0.307 220 T C 1.190 175.886 174.700 -0.006 0.000 1.065 220 T CA -0.582 61.519 62.100 0.002 0.000 1.105 220 T CB 1.470 70.338 68.868 -0.000 0.000 0.979 220 T HN -0.119 nan 8.240 nan 0.000 0.544 221 E N 1.608 121.803 120.200 -0.009 0.000 2.085 221 E HA -0.117 4.216 4.350 -0.028 0.000 0.194 221 E C 2.321 178.911 176.600 -0.017 0.000 0.994 221 E CA 1.658 58.050 56.400 -0.012 0.000 0.801 221 E CB -1.136 28.557 29.700 -0.013 0.000 0.743 221 E HN 0.837 nan 8.360 nan 0.000 0.453 222 T N 1.279 115.822 114.554 -0.017 0.000 2.684 222 T HA -0.162 4.171 4.350 -0.028 0.000 0.267 222 T C 1.917 176.595 174.700 -0.036 0.000 1.036 222 T CA 1.872 63.958 62.100 -0.023 0.000 1.148 222 T CB -0.263 68.595 68.868 -0.017 0.000 0.863 222 T HN 0.328 nan 8.240 nan 0.000 0.436 223 A N 1.472 124.271 122.820 -0.035 0.000 1.898 223 A HA -0.023 4.280 4.320 -0.028 0.000 0.216 223 A C 2.319 179.875 177.584 -0.047 0.000 1.181 223 A CA 1.279 53.286 52.037 -0.049 0.000 0.620 223 A CB -0.498 18.480 19.000 -0.037 0.000 0.819 223 A HN 0.313 nan 8.150 nan 0.000 0.442 224 M N -0.189 119.392 119.600 -0.033 0.000 2.175 224 M HA -0.083 4.380 4.480 -0.028 0.000 0.264 224 M C 1.907 178.184 176.300 -0.038 0.000 1.063 224 M CA 1.475 56.756 55.300 -0.032 0.000 1.119 224 M CB -1.116 31.473 32.600 -0.018 0.000 1.377 224 M HN 0.400 nan 8.290 nan 0.000 0.415 225 K N 0.154 120.533 120.400 -0.035 0.000 2.057 225 K HA -0.032 4.271 4.320 -0.028 0.000 0.206 225 K C 2.104 178.676 176.600 -0.046 0.000 1.050 225 K CA 1.399 57.665 56.287 -0.035 0.000 0.935 225 K CB -0.201 32.281 32.500 -0.029 0.000 0.715 225 K HN 0.276 nan 8.250 nan 0.000 0.439 226 A N 1.124 123.911 122.820 -0.055 0.000 1.969 226 A HA -0.103 4.200 4.320 -0.028 0.000 0.218 226 A C 2.173 179.712 177.584 -0.075 0.000 1.169 226 A CA 1.676 53.673 52.037 -0.067 0.000 0.635 226 A CB -0.437 18.514 19.000 -0.083 0.000 0.810 226 A HN 0.223 nan 8.150 nan 0.000 0.445 227 V N -2.709 117.157 119.914 -0.081 0.000 3.647 227 V HA 0.205 4.309 4.120 -0.028 0.000 0.279 227 V C 1.007 177.031 176.094 -0.115 0.000 1.314 227 V CA 0.439 62.681 62.300 -0.098 0.000 1.125 227 V CB -1.000 30.762 31.823 -0.102 0.000 0.907 227 V HN 0.384 nan 8.190 nan 0.000 0.434 228 S N 1.620 117.266 115.700 -0.091 0.000 2.629 228 S HA 0.374 4.827 4.470 -0.028 0.000 0.302 228 S C 1.594 176.139 174.600 -0.092 0.000 1.244 228 S CA 1.159 59.306 58.200 -0.088 0.000 1.098 228 S CB -0.437 62.733 63.200 -0.051 0.000 0.858 228 S HN 2.085 nan 8.310 nan 0.000 0.502 229 G N 4.546 113.267 108.800 -0.132 0.000 2.234 229 G HA2 -0.226 3.717 3.960 -0.028 0.000 0.260 229 G HA3 -0.226 3.717 3.960 -0.028 0.000 0.260 229 G C 0.641 175.479 174.900 -0.103 0.000 0.987 229 G CA 0.407 45.457 45.100 -0.083 0.000 0.625 229 G HN 0.662 nan 8.290 nan 0.000 0.532 230 I N -0.129 120.351 120.570 -0.149 0.000 2.810 230 I HA 0.313 4.466 4.170 -0.028 0.000 0.262 230 I C 1.198 177.232 176.117 -0.139 0.000 1.131 230 I CA 0.589 61.829 61.300 -0.100 0.000 1.453 230 I CB -0.401 37.556 38.000 -0.072 0.000 1.161 230 I HN 0.071 nan 8.210 nan 0.000 0.444 231 V N 0.655 120.416 119.914 -0.254 0.000 2.680 231 V HA 0.338 4.441 4.120 -0.028 0.000 0.309 231 V C -1.188 174.644 176.094 -0.436 0.000 1.052 231 V CA -0.524 61.648 62.300 -0.213 0.000 0.908 231 V CB 2.024 33.778 31.823 -0.115 0.000 1.001 231 V HN 0.315 nan 8.190 nan 0.000 0.431 232 H N 5.237 124.305 119.070 -0.002 0.000 2.569 232 H HA 0.648 5.187 4.556 -0.028 0.000 0.247 232 H C -0.112 175.213 175.328 -0.006 0.000 1.346 232 H CA -0.305 55.740 56.048 -0.004 0.000 1.502 232 H CB 0.842 30.600 29.762 -0.006 0.000 1.512 232 H HN 0.691 nan 8.280 nan 0.000 0.502 233 M N -1.173 118.463 119.600 0.059 0.000 2.716 233 M HA 0.537 5.000 4.480 -0.028 0.000 0.278 233 M C -1.175 175.141 176.300 0.026 0.000 1.281 233 M CA -1.326 53.997 55.300 0.038 0.000 0.814 233 M CB 1.906 34.520 32.600 0.024 0.000 1.719 233 M HN -0.026 nan 8.290 nan 0.000 0.457 234 Q N 1.202 121.013 119.800 0.019 0.000 2.352 234 Q HA 0.565 4.888 4.340 -0.028 0.000 0.260 234 Q C -0.721 175.288 176.000 0.015 0.000 0.976 234 Q CA 0.209 56.023 55.803 0.018 0.000 0.881 234 Q CB 1.438 30.184 28.738 0.014 0.000 1.235 234 Q HN 0.754 nan 8.270 nan 0.000 0.419 235 A N 1.419 124.251 122.820 0.021 0.000 2.318 235 A HA 0.704 5.007 4.320 -0.028 0.000 0.324 235 A C -0.407 177.205 177.584 0.046 0.000 1.170 235 A CA -0.439 51.614 52.037 0.027 0.000 0.810 235 A CB 1.028 20.042 19.000 0.023 0.000 1.198 235 A HN 0.726 nan 8.150 nan 0.000 0.484 236 A N 3.730 126.590 122.820 0.068 0.000 2.351 236 A HA 0.689 4.992 4.320 -0.028 0.000 0.257 236 A C -2.443 175.242 177.584 0.168 0.000 1.087 236 A CA -1.513 50.598 52.037 0.123 0.000 0.798 236 A CB -0.256 18.834 19.000 0.150 0.000 1.033 236 A HN 0.597 nan 8.150 nan 0.000 0.488 237 P HA 0.107 nan 4.420 nan 0.000 0.276 237 P C 0.191 177.564 177.300 0.121 0.000 1.243 237 P CA -0.212 62.968 63.100 0.133 0.000 0.768 237 P CB 0.803 32.576 31.700 0.121 0.000 0.856 238 K N 2.789 123.234 120.400 0.076 0.000 2.152 238 K HA -0.201 4.102 4.320 -0.028 0.000 0.206 238 K C 0.989 177.605 176.600 0.026 0.000 1.048 238 K CA 1.550 57.860 56.287 0.038 0.000 0.933 238 K CB -0.372 32.143 32.500 0.024 0.000 0.721 238 K HN 0.193 nan 8.250 nan 0.000 0.447 239 E N 1.467 121.706 120.200 0.065 0.000 2.051 239 E HA -0.194 4.139 4.350 -0.028 0.000 0.192 239 E C 2.042 178.743 176.600 0.167 0.000 0.991 239 E CA 1.613 58.093 56.400 0.134 0.000 0.799 239 E CB -0.054 29.719 29.700 0.121 0.000 0.748 239 E HN 0.556 nan 8.360 nan 0.000 0.449 240 E N -0.036 120.198 120.200 0.057 0.000 2.107 240 E HA -0.189 4.144 4.350 -0.028 0.000 0.191 240 E C 2.004 178.381 176.600 -0.373 0.000 0.982 240 E CA 1.065 57.435 56.400 -0.049 0.000 0.809 240 E CB -0.147 29.604 29.700 0.084 0.000 0.756 240 E HN 0.340 nan 8.360 nan 0.000 0.459 241 C N 0.506 119.486 119.300 -0.534 0.000 2.413 241 C HA -0.124 4.319 4.460 -0.028 0.000 0.277 241 C C 2.908 177.619 174.990 -0.466 0.000 1.228 241 C CA 1.592 60.062 59.018 -0.913 0.000 1.731 241 C CB -1.196 26.286 27.740 -0.430 0.000 2.042 241 C HN 0.610 nan 8.230 nan 0.000 0.468 242 A N -0.168 122.527 122.820 -0.208 0.000 1.908 242 A HA -0.130 4.173 4.320 -0.028 0.000 0.218 242 A C 2.087 179.564 177.584 -0.177 0.000 1.181 242 A CA 1.965 53.946 52.037 -0.093 0.000 0.627 242 A CB -0.819 18.234 19.000 0.088 0.000 0.818 242 A HN 0.663 nan 8.150 nan 0.000 0.445 243 L N -0.354 120.678 121.223 -0.319 0.000 2.056 243 L HA -0.090 4.233 4.340 -0.028 0.000 0.207 243 L C 2.118 178.728 176.870 -0.433 0.000 1.078 243 L CA 2.089 56.595 54.840 -0.557 0.000 0.749 243 L CB -0.562 41.067 42.059 -0.715 0.000 0.901 243 L HN 0.324 nan 8.230 nan 0.000 0.433 244 E N -0.157 119.817 120.200 -0.376 0.000 2.150 244 E HA -0.171 4.162 4.350 -0.028 0.000 0.193 244 E C 2.327 178.778 176.600 -0.247 0.000 0.985 244 E CA 1.420 57.641 56.400 -0.298 0.000 0.814 244 E CB -0.241 29.311 29.700 -0.246 0.000 0.752 244 E HN 0.586 nan 8.360 nan 0.000 0.466 245 I N 0.643 121.071 120.570 -0.237 0.000 2.202 245 I HA -0.256 3.897 4.170 -0.028 0.000 0.242 245 I C 2.383 178.406 176.117 -0.158 0.000 1.091 245 I CA 0.897 62.098 61.300 -0.165 0.000 1.368 245 I CB -0.250 37.670 38.000 -0.134 0.000 1.058 245 I HN 0.025 nan 8.210 nan 0.000 0.410 246 I N 0.692 121.150 120.570 -0.186 0.000 2.163 246 I HA -0.317 3.836 4.170 -0.028 0.000 0.243 246 I C 2.512 178.492 176.117 -0.229 0.000 1.085 246 I CA 1.569 62.774 61.300 -0.158 0.000 1.347 246 I CB -0.397 37.517 38.000 -0.142 0.000 1.044 246 I HN 0.147 nan 8.210 nan 0.000 0.408 247 K N 0.688 120.804 120.400 -0.475 0.000 2.032 247 K HA -0.150 4.153 4.320 -0.028 0.000 0.209 247 K C 2.213 178.694 176.600 -0.199 0.000 1.048 247 K CA 1.618 57.525 56.287 -0.633 0.000 0.927 247 K CB -0.636 31.409 32.500 -0.759 0.000 0.712 247 K HN 0.467 nan 8.250 nan 0.000 0.441 248 G N 0.708 109.417 108.800 -0.151 0.000 2.440 248 G HA2 -0.240 3.703 3.960 -0.028 0.000 0.218 248 G HA3 -0.240 3.703 3.960 -0.028 0.000 0.218 248 G C 1.567 176.452 174.900 -0.026 0.000 1.154 248 G CA 1.076 46.138 45.100 -0.064 0.000 0.767 248 G HN 0.436 nan 8.290 nan 0.000 0.552 249 G N 1.006 109.786 108.800 -0.033 0.000 2.402 249 G HA2 0.074 4.017 3.960 -0.028 0.000 0.216 249 G HA3 0.074 4.017 3.960 -0.028 0.000 0.216 249 G C 2.059 176.984 174.900 0.041 0.000 1.162 249 G CA 1.473 46.573 45.100 -0.000 0.000 0.777 249 G HN 0.640 nan 8.290 nan 0.000 0.539 250 A N 0.466 123.331 122.820 0.074 0.000 1.933 250 A HA 0.140 4.443 4.320 -0.028 0.000 0.218 250 A C 2.232 179.894 177.584 0.130 0.000 1.175 250 A CA 1.025 53.150 52.037 0.146 0.000 0.628 250 A CB -0.305 18.891 19.000 0.326 0.000 0.814 250 A HN 0.355 nan 8.150 nan 0.000 0.444 251 L N -1.730 119.564 121.223 0.118 0.000 2.591 251 L HA 0.120 4.443 4.340 -0.028 0.000 0.228 251 L C 0.475 177.381 176.870 0.059 0.000 1.133 251 L CA -0.013 54.884 54.840 0.095 0.000 0.880 251 L CB -0.149 41.968 42.059 0.097 0.000 1.033 251 L HN 0.395 nan 8.230 nan 0.000 0.450 252 R N -0.116 120.415 120.500 0.051 0.000 3.651 252 R HA -0.187 4.136 4.340 -0.028 0.000 0.292 252 R C -0.087 176.235 176.300 0.038 0.000 1.161 252 R CA 0.340 56.466 56.100 0.045 0.000 0.787 252 R CB -2.082 28.247 30.300 0.048 0.000 1.249 252 R HN 0.507 nan 8.270 nan 0.000 0.476 253 Q N 0.530 120.348 119.800 0.029 0.000 2.373 253 Q HA 0.049 4.372 4.340 -0.028 0.000 0.255 253 Q C 1.016 177.027 176.000 0.020 0.000 0.980 253 Q CA -0.069 55.749 55.803 0.025 0.000 0.882 253 Q CB 0.696 29.446 28.738 0.020 0.000 1.249 253 Q HN 0.249 nan 8.270 nan 0.000 0.438 254 E N 1.299 121.514 120.200 0.025 0.000 2.072 254 E HA -0.111 4.222 4.350 -0.028 0.000 0.191 254 E C -0.284 176.315 176.600 -0.002 0.000 0.985 254 E CA 0.997 57.410 56.400 0.022 0.000 0.801 254 E CB 0.335 30.055 29.700 0.033 0.000 0.750 254 E HN 0.510 nan 8.360 nan 0.000 0.452 255 E N 0.206 120.406 120.200 0.001 0.000 2.314 255 E HA 0.391 4.724 4.350 -0.028 0.000 0.272 255 E C -1.455 175.101 176.600 -0.072 0.000 0.884 255 E CA -0.469 55.886 56.400 -0.075 0.000 0.753 255 E CB 3.130 32.806 29.700 -0.040 0.000 1.213 255 E HN -0.175 nan 8.360 nan 0.000 0.432 256 V N 2.941 122.737 119.914 -0.197 0.000 2.448 256 V HA 0.364 4.467 4.120 -0.028 0.000 0.295 256 V C -1.332 174.609 176.094 -0.256 0.000 1.025 256 V CA -0.711 61.523 62.300 -0.110 0.000 0.859 256 V CB 0.787 32.562 31.823 -0.080 0.000 0.988 256 V HN 0.572 nan 8.190 nan 0.000 0.431 257 Y N 4.241 124.574 120.300 0.055 0.000 2.341 257 Y HA 0.642 5.173 4.550 -0.031 0.000 0.338 257 Y C -0.627 175.352 175.900 0.132 0.000 0.965 257 Y CA -0.602 57.540 58.100 0.071 0.000 1.108 257 Y CB 1.829 40.309 38.460 0.034 0.000 1.180 257 Y HN 0.649 nan 8.280 nan 0.000 0.458 258 Y N 2.477 122.845 120.300 0.112 0.000 2.433 258 Y HA 0.553 5.085 4.550 -0.030 0.000 0.337 258 Y C -1.401 174.545 175.900 0.077 0.000 1.026 258 Y CA -0.847 57.296 58.100 0.072 0.000 1.037 258 Y CB 1.842 40.316 38.460 0.023 0.000 1.245 258 Y HN 0.778 nan 8.280 nan 0.000 0.443 259 D N 1.157 121.155 120.400 -0.670 0.000 2.671 259 D HA 0.288 4.911 4.640 -0.028 0.000 0.273 259 D C -0.175 175.836 176.300 -0.481 0.000 1.264 259 D CA -0.348 53.420 54.000 -0.387 0.000 0.788 259 D CB 1.921 42.659 40.800 -0.104 0.000 1.324 259 D HN 0.361 nan 8.370 nan 0.000 0.424 260 S N -0.362 115.201 115.700 -0.229 0.000 2.399 260 S HA 0.008 4.461 4.470 -0.028 0.000 0.231 260 S C 0.719 175.274 174.600 -0.075 0.000 1.022 260 S CA 0.801 58.922 58.200 -0.131 0.000 0.983 260 S CB -0.119 63.056 63.200 -0.042 0.000 0.803 260 S HN 0.356 nan 8.310 nan 0.000 0.480 261 S N -0.395 115.283 115.700 -0.036 0.000 2.502 261 S HA 0.503 4.956 4.470 -0.028 0.000 0.304 261 S C 0.664 175.301 174.600 0.063 0.000 1.097 261 S CA -0.711 57.526 58.200 0.063 0.000 1.045 261 S CB 0.891 64.168 63.200 0.129 0.000 1.019 261 S HN 0.244 nan 8.310 nan 0.000 0.481 262 L N 3.465 124.728 121.223 0.065 0.000 2.265 262 L HA -0.042 4.281 4.340 -0.028 0.000 0.215 262 L C 1.432 178.291 176.870 -0.018 0.000 1.117 262 L CA 1.065 55.898 54.840 -0.011 0.000 0.782 262 L CB -0.258 41.759 42.059 -0.070 0.000 0.914 262 L HN 0.747 nan 8.230 nan 0.000 0.441 263 W N 0.129 121.408 121.300 -0.035 0.000 2.342 263 W HA -0.189 4.454 4.660 -0.028 0.000 0.297 263 W C 2.670 179.171 176.519 -0.031 0.000 1.213 263 W CA 1.656 58.983 57.345 -0.029 0.000 1.251 263 W CB -0.831 28.617 29.460 -0.019 0.000 1.136 263 W HN 0.024 nan 8.180 nan 0.000 0.526 264 T N -0.899 113.773 114.554 0.197 0.000 2.732 264 T HA -0.183 4.150 4.350 -0.028 0.000 0.261 264 T C 1.871 176.599 174.700 0.046 0.000 1.040 264 T CA 2.376 64.546 62.100 0.116 0.000 1.145 264 T CB -0.979 67.949 68.868 0.099 0.000 0.866 264 T HN 0.250 nan 8.240 nan 0.000 0.427 265 T N 1.384 115.950 114.554 0.020 0.000 2.867 265 T HA 0.072 4.405 4.350 -0.028 0.000 0.268 265 T C 2.031 176.643 174.700 -0.147 0.000 1.057 265 T CA 0.794 62.888 62.100 -0.010 0.000 1.136 265 T CB -0.631 68.254 68.868 0.029 0.000 0.874 265 T HN 0.250 nan 8.240 nan 0.000 0.466 266 L N -0.184 120.964 121.223 -0.126 0.000 2.131 266 L HA 0.247 4.570 4.340 -0.028 0.000 0.206 266 L C 2.629 179.393 176.870 -0.176 0.000 1.087 266 L CA 0.727 55.463 54.840 -0.172 0.000 0.767 266 L CB -0.383 41.571 42.059 -0.175 0.000 0.917 266 L HN 0.224 nan 8.230 nan 0.000 0.441 267 L N -0.866 120.290 121.223 -0.112 0.000 2.270 267 L HA -0.086 4.237 4.340 -0.028 0.000 0.210 267 L C 2.341 179.161 176.870 -0.084 0.000 1.104 267 L CA 0.445 55.241 54.840 -0.072 0.000 0.804 267 L CB -0.043 42.026 42.059 0.017 0.000 0.937 267 L HN 0.176 nan 8.230 nan 0.000 0.450 268 I N 0.313 120.819 120.570 -0.108 0.000 2.676 268 I HA -0.121 4.032 4.170 -0.028 0.000 0.259 268 I C 1.770 177.756 176.117 -0.218 0.000 1.194 268 I CA 0.391 61.638 61.300 -0.088 0.000 1.473 268 I CB -0.112 37.903 38.000 0.025 0.000 1.096 268 I HN 0.162 nan 8.210 nan 0.000 0.443 269 R N 1.303 121.520 120.500 -0.472 0.000 2.643 269 R HA -0.013 4.310 4.340 -0.028 0.000 0.270 269 R C -0.087 176.096 176.300 -0.195 0.000 1.061 269 R CA 0.143 55.935 56.100 -0.514 0.000 1.107 269 R CB -0.075 29.835 30.300 -0.650 0.000 0.999 269 R HN 0.346 nan 8.270 nan 0.000 0.460 270 N N 3.657 122.299 118.700 -0.097 0.000 2.844 270 N HA 0.168 4.891 4.740 -0.028 0.000 0.268 270 N C -1.872 173.618 175.510 -0.033 0.000 1.574 270 N CA -1.768 51.254 53.050 -0.046 0.000 0.838 270 N CB 1.098 39.577 38.487 -0.013 0.000 1.177 270 N HN 0.557 nan 8.380 nan 0.000 0.495 271 P HA -0.067 nan 4.420 nan 0.000 0.220 271 P C 1.037 178.318 177.300 -0.031 0.000 1.148 271 P CA 0.893 63.971 63.100 -0.036 0.000 0.803 271 P CB 0.414 32.085 31.700 -0.048 0.000 0.782 272 S N 0.187 115.868 115.700 -0.032 0.000 2.382 272 S HA -0.154 4.299 4.470 -0.028 0.000 0.228 272 S C 2.118 176.692 174.600 -0.043 0.000 1.027 272 S CA 1.160 59.340 58.200 -0.032 0.000 0.991 272 S CB -0.656 62.528 63.200 -0.026 0.000 0.823 272 S HN 0.252 nan 8.310 nan 0.000 0.469 273 R N 1.560 122.039 120.500 -0.034 0.000 2.073 273 R HA -0.067 4.256 4.340 -0.028 0.000 0.234 273 R C 2.013 178.286 176.300 -0.045 0.000 1.134 273 R CA 1.457 57.532 56.100 -0.041 0.000 0.952 273 R CB -0.152 30.138 30.300 -0.017 0.000 0.850 273 R HN 0.252 nan 8.270 nan 0.000 0.433 274 K N 0.179 120.568 120.400 -0.019 0.000 2.097 274 K HA -0.109 4.194 4.320 -0.028 0.000 0.206 274 K C 2.152 178.761 176.600 0.014 0.000 1.049 274 K CA 1.500 57.788 56.287 0.001 0.000 0.933 274 K CB -0.133 32.370 32.500 0.005 0.000 0.717 274 K HN 0.282 nan 8.250 nan 0.000 0.442 275 I N 1.187 121.753 120.570 -0.006 0.000 2.202 275 I HA -0.283 3.870 4.170 -0.028 0.000 0.242 275 I C 2.236 178.355 176.117 0.003 0.000 1.091 275 I CA 1.141 62.456 61.300 0.025 0.000 1.368 275 I CB -0.147 37.853 38.000 -0.001 0.000 1.058 275 I HN 0.100 nan 8.210 nan 0.000 0.410 276 L N 0.143 121.280 121.223 -0.142 0.000 2.093 276 L HA -0.209 4.114 4.340 -0.028 0.000 0.208 276 L C 2.465 179.004 176.870 -0.552 0.000 1.085 276 L CA 1.412 55.991 54.840 -0.435 0.000 0.755 276 L CB -0.565 41.160 42.059 -0.556 0.000 0.904 276 L HN 0.266 nan 8.230 nan 0.000 0.435 277 E N -0.328 119.722 120.200 -0.250 0.000 2.085 277 E HA -0.276 4.057 4.350 -0.028 0.000 0.194 277 E C 1.975 178.591 176.600 0.026 0.000 0.994 277 E CA 1.593 57.940 56.400 -0.088 0.000 0.801 277 E CB -0.197 29.503 29.700 0.000 0.000 0.743 277 E HN 0.382 nan 8.360 nan 0.000 0.453 278 F N 1.346 121.261 119.950 -0.059 0.000 2.102 278 F HA -0.152 4.348 4.527 -0.045 0.000 0.298 278 F C 1.884 177.698 175.800 0.023 0.000 1.105 278 F CA 1.281 59.277 58.000 -0.007 0.000 1.239 278 F CB -0.198 38.793 39.000 -0.015 0.000 0.991 278 F HN -0.099 nan 8.300 nan 0.000 0.474 279 L N -0.815 120.357 121.223 -0.086 0.000 2.083 279 L HA -0.276 4.047 4.340 -0.028 0.000 0.209 279 L C 2.483 179.358 176.870 0.009 0.000 1.083 279 L CA 1.503 56.273 54.840 -0.118 0.000 0.752 279 L CB -1.021 41.067 42.059 0.049 0.000 0.899 279 L HN 0.265 nan 8.230 nan 0.000 0.433 280 Y N -0.389 119.873 120.300 -0.063 0.000 2.242 280 Y HA -0.250 4.277 4.550 -0.037 0.000 0.291 280 Y C 3.049 178.966 175.900 0.029 0.000 1.137 280 Y CA 0.689 58.801 58.100 0.020 0.000 1.181 280 Y CB -0.161 38.370 38.460 0.119 0.000 0.989 280 Y HN 0.367 nan 8.280 nan 0.000 0.527 281 S N -0.371 115.391 115.700 0.103 0.000 2.423 281 S HA -0.169 4.284 4.470 -0.028 0.000 0.231 281 S C 1.861 176.415 174.600 -0.076 0.000 1.014 281 S CA 1.334 59.566 58.200 0.052 0.000 0.965 281 S CB -1.062 62.130 63.200 -0.015 0.000 0.785 281 S HN 0.529 nan 8.310 nan 0.000 0.495 282 T N -1.590 112.816 114.554 -0.247 0.000 3.051 282 T HA 0.103 4.436 4.350 -0.028 0.000 0.269 282 T C 1.768 176.349 174.700 -0.198 0.000 1.127 282 T CA 1.264 63.215 62.100 -0.249 0.000 1.107 282 T CB -0.519 68.147 68.868 -0.335 0.000 0.898 282 T HN 0.344 nan 8.240 nan 0.000 0.517 283 S N -0.321 115.218 115.700 -0.269 0.000 2.486 283 S HA 0.311 4.764 4.470 -0.028 0.000 0.220 283 S C -0.413 173.849 174.600 -0.564 0.000 1.011 283 S CA -0.431 57.479 58.200 -0.484 0.000 0.921 283 S CB -0.073 62.660 63.200 -0.778 0.000 0.785 283 S HN 0.676 nan 8.310 nan 0.000 0.517 284 Y N 1.191 121.462 120.300 -0.047 0.000 2.509 284 Y HA 0.541 5.071 4.550 -0.033 0.000 0.341 284 Y C 0.077 175.959 175.900 -0.030 0.000 1.038 284 Y CA -1.367 56.711 58.100 -0.036 0.000 1.089 284 Y CB 0.762 39.203 38.460 -0.032 0.000 1.241 284 Y HN -0.086 nan 8.280 nan 0.000 0.468 285 N N 2.277 121.062 118.700 0.141 0.000 2.457 285 N HA 0.190 4.913 4.740 -0.028 0.000 0.250 285 N C -0.077 175.471 175.510 0.064 0.000 0.982 285 N CA -0.307 52.786 53.050 0.071 0.000 0.941 285 N CB 0.838 39.351 38.487 0.043 0.000 1.120 285 N HN 0.648 nan 8.380 nan 0.000 0.505 286 M N 1.254 120.884 119.600 0.050 0.000 2.495 286 M HA 0.060 4.523 4.480 -0.028 0.000 0.237 286 M C 0.331 176.646 176.300 0.024 0.000 1.131 286 M CA 0.134 55.454 55.300 0.034 0.000 1.032 286 M CB -0.283 32.337 32.600 0.033 0.000 1.513 286 M HN 0.398 nan 8.290 nan 0.000 0.488 287 D N 0.817 121.231 120.400 0.024 0.000 2.149 287 D HA -0.139 4.484 4.640 -0.028 0.000 0.198 287 D C 1.808 178.116 176.300 0.014 0.000 0.990 287 D CA 0.870 54.881 54.000 0.018 0.000 0.839 287 D CB 0.024 40.834 40.800 0.016 0.000 0.948 287 D HN 0.357 nan 8.370 nan 0.000 0.460 288 R N 0.020 120.528 120.500 0.014 0.000 0.820 288 R HA -0.024 4.299 4.340 -0.028 0.000 0.062 288 R C 0.668 176.971 176.300 0.005 0.000 0.487 288 R CA 0.181 56.286 56.100 0.010 0.000 2.109 288 R CB -0.517 29.790 30.300 0.011 0.000 0.493 288 R HN 0.076 nan 8.270 nan 0.000 0.791 289 F N 0.000 119.950 119.950 0.000 0.000 2.286 289 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 289 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 289 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574