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 3bto_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 T N 1.048 115.584 114.554 -0.031 0.000 3.107 2 T HA 0.655 5.004 4.350 -0.001 0.000 0.249 2 T C 0.855 175.520 174.700 -0.058 0.000 1.096 2 T CA 0.457 62.521 62.100 -0.060 0.000 1.012 2 T CB 0.057 68.861 68.868 -0.107 0.000 0.977 2 T HN 0.985 nan 8.240 nan 0.000 0.527 3 A N 1.128 123.926 122.820 -0.037 0.000 2.567 3 A HA 0.482 4.802 4.320 -0.001 0.000 0.240 3 A C 1.742 179.304 177.584 -0.037 0.000 1.053 3 A CA 0.337 52.354 52.037 -0.033 0.000 0.755 3 A CB -1.133 17.854 19.000 -0.022 0.000 0.978 3 A HN 1.439 nan 8.150 nan 0.000 0.507 4 G N 1.623 110.399 108.800 -0.041 0.000 2.155 4 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.257 4 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.257 4 G C 0.134 175.010 174.900 -0.041 0.000 0.983 4 G CA 1.126 46.203 45.100 -0.039 0.000 0.676 4 G HN 0.923 nan 8.290 nan 0.000 0.528 5 K N -0.785 119.585 120.400 -0.051 0.000 2.340 5 K HA 0.659 4.978 4.320 -0.001 0.000 0.244 5 K C 0.340 176.899 176.600 -0.067 0.000 0.973 5 K CA -1.035 55.221 56.287 -0.052 0.000 0.828 5 K CB 2.609 35.078 32.500 -0.052 0.000 1.226 5 K HN 0.028 nan 8.250 nan 0.000 0.437 6 V N 2.925 122.805 119.914 -0.055 0.000 2.673 6 V HA 0.065 4.184 4.120 -0.001 0.000 0.303 6 V C 0.180 176.224 176.094 -0.084 0.000 1.046 6 V CA 0.240 62.506 62.300 -0.058 0.000 1.126 6 V CB 0.073 31.878 31.823 -0.030 0.000 0.934 6 V HN 0.533 nan 8.190 nan 0.000 0.487 7 I N 5.326 125.827 120.570 -0.116 0.000 2.354 7 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 7 I C 0.193 176.264 176.117 -0.077 0.000 0.989 7 I CA -0.514 60.679 61.300 -0.178 0.000 1.188 7 I CB 1.404 39.149 38.000 -0.424 0.000 1.342 7 I HN 0.527 nan 8.210 nan 0.000 0.457 8 K N 6.147 126.522 120.400 -0.042 0.000 2.234 8 K HA 0.571 4.890 4.320 -0.001 0.000 0.277 8 K C -0.774 175.861 176.600 0.057 0.000 1.038 8 K CA -0.428 55.874 56.287 0.025 0.000 0.888 8 K CB 1.268 33.785 32.500 0.030 0.000 1.091 8 K HN 0.786 nan 8.250 nan 0.000 0.467 9 C N 0.059 119.430 119.300 0.118 0.000 3.336 9 C HA 0.514 4.973 4.460 -0.001 0.000 0.339 9 C C -1.257 173.852 174.990 0.198 0.000 1.468 9 C CA -1.331 57.797 59.018 0.184 0.000 1.287 9 C CB 0.922 28.840 27.740 0.298 0.000 1.682 9 C HN 0.701 nan 8.230 nan 0.000 0.451 10 K N 0.896 121.441 120.400 0.241 0.000 2.172 10 K HA 0.750 5.070 4.320 -0.001 0.000 0.276 10 K C -0.187 176.612 176.600 0.332 0.000 1.013 10 K CA 0.180 56.632 56.287 0.274 0.000 0.913 10 K CB 1.748 34.446 32.500 0.329 0.000 1.055 10 K HN 1.021 nan 8.250 nan 0.000 0.461 11 A N 1.187 124.178 122.820 0.285 0.000 2.527 11 A HA 0.759 5.079 4.320 -0.001 0.000 0.293 11 A C -1.476 176.278 177.584 0.284 0.000 1.117 11 A CA -0.849 51.372 52.037 0.306 0.000 0.723 11 A CB 1.668 20.696 19.000 0.046 0.000 1.313 11 A HN 0.676 nan 8.150 nan 0.000 0.411 12 A N 0.662 123.682 122.820 0.334 0.000 2.252 12 A HA 0.590 4.909 4.320 -0.001 0.000 0.309 12 A C -0.572 177.080 177.584 0.114 0.000 1.285 12 A CA -0.306 51.808 52.037 0.129 0.000 0.900 12 A CB -0.061 18.894 19.000 -0.075 0.000 1.157 12 A HN 1.105 nan 8.150 nan 0.000 0.536 13 V N 3.963 123.889 119.914 0.020 0.000 2.394 13 V HA 0.299 4.418 4.120 -0.001 0.000 0.282 13 V C -0.253 175.713 176.094 -0.212 0.000 1.031 13 V CA -0.446 61.713 62.300 -0.234 0.000 0.881 13 V CB 1.295 32.758 31.823 -0.600 0.000 0.982 13 V HN 0.786 nan 8.190 nan 0.000 0.451 14 L N 4.891 125.986 121.223 -0.213 0.000 2.259 14 L HA 0.416 4.755 4.340 -0.001 0.000 0.288 14 L C 0.073 176.786 176.870 -0.260 0.000 1.051 14 L CA 0.326 55.020 54.840 -0.244 0.000 0.824 14 L CB 0.733 42.633 42.059 -0.265 0.000 1.206 14 L HN 0.723 nan 8.230 nan 0.000 0.429 15 W N 3.076 124.331 121.300 -0.074 0.000 2.576 15 W HA 0.140 4.800 4.660 -0.001 0.000 0.270 15 W C 0.510 177.000 176.519 -0.048 0.000 1.255 15 W CA 0.220 57.542 57.345 -0.039 0.000 1.314 15 W CB 0.333 29.773 29.460 -0.033 0.000 1.101 15 W HN 0.575 nan 8.180 nan 0.000 0.595 16 E N -1.258 119.013 120.200 0.119 0.000 2.416 16 E HA 0.219 4.568 4.350 -0.001 0.000 0.280 16 E C -1.064 175.509 176.600 -0.045 0.000 1.055 16 E CA -0.988 55.437 56.400 0.040 0.000 0.825 16 E CB 0.962 30.697 29.700 0.057 0.000 1.312 16 E HN -0.142 nan 8.360 nan 0.000 0.452 17 E N 0.703 120.874 120.200 -0.047 0.000 2.437 17 E HA -0.027 4.323 4.350 -0.001 0.000 0.263 17 E C -0.577 175.973 176.600 -0.084 0.000 1.030 17 E CA 0.478 56.833 56.400 -0.075 0.000 0.934 17 E CB 0.330 30.004 29.700 -0.044 0.000 0.943 17 E HN 0.488 nan 8.360 nan 0.000 0.444 18 K N 0.537 120.871 120.400 -0.110 0.000 3.069 18 K HA -0.184 4.136 4.320 -0.001 0.000 0.267 18 K C -0.684 175.850 176.600 -0.109 0.000 1.082 18 K CA 0.712 56.941 56.287 -0.097 0.000 0.782 18 K CB -0.652 31.816 32.500 -0.053 0.000 1.230 18 K HN 0.256 nan 8.250 nan 0.000 0.488 19 K N -0.198 120.106 120.400 -0.159 0.000 2.340 19 K HA 0.472 4.792 4.320 -0.001 0.000 0.244 19 K C -2.559 173.887 176.600 -0.256 0.000 0.973 19 K CA -2.401 53.797 56.287 -0.149 0.000 0.828 19 K CB 1.037 33.481 32.500 -0.093 0.000 1.226 19 K HN -0.247 nan 8.250 nan 0.000 0.437 20 P HA 0.066 nan 4.420 nan 0.000 0.269 20 P C -0.335 176.804 177.300 -0.269 0.000 1.217 20 P CA 0.015 62.993 63.100 -0.204 0.000 0.783 20 P CB 0.224 31.881 31.700 -0.072 0.000 0.898 21 F N -0.137 119.704 119.950 -0.181 0.000 2.490 21 F HA 0.231 4.757 4.527 -0.001 0.000 0.336 21 F C 1.425 177.179 175.800 -0.078 0.000 1.178 21 F CA 0.684 58.587 58.000 -0.162 0.000 1.301 21 F CB 0.376 39.221 39.000 -0.258 0.000 1.175 21 F HN 0.098 nan 8.300 nan 0.000 0.593 22 S N 3.248 119.054 115.700 0.177 0.000 2.596 22 S HA 0.485 4.954 4.470 -0.001 0.000 0.318 22 S C -0.740 173.938 174.600 0.130 0.000 1.097 22 S CA -0.829 57.474 58.200 0.171 0.000 1.080 22 S CB 0.031 63.437 63.200 0.344 0.000 0.991 22 S HN 0.358 nan 8.310 nan 0.000 0.471 23 I N 5.478 126.081 120.570 0.055 0.000 2.421 23 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 23 I C 0.556 176.731 176.117 0.097 0.000 1.089 23 I CA 0.328 61.643 61.300 0.026 0.000 1.354 23 I CB -0.095 37.864 38.000 -0.068 0.000 1.413 23 I HN 0.655 nan 8.210 nan 0.000 0.513 24 E N 5.105 125.385 120.200 0.133 0.000 2.277 24 E HA 0.280 4.629 4.350 -0.001 0.000 0.266 24 E C -0.518 176.169 176.600 0.145 0.000 0.901 24 E CA -0.833 55.663 56.400 0.159 0.000 0.782 24 E CB 2.382 32.211 29.700 0.214 0.000 1.228 24 E HN 0.455 nan 8.360 nan 0.000 0.424 25 E N 1.871 122.152 120.200 0.135 0.000 2.223 25 E HA 0.259 4.608 4.350 -0.001 0.000 0.282 25 E C -0.448 176.229 176.600 0.128 0.000 1.046 25 E CA -0.464 56.011 56.400 0.126 0.000 0.857 25 E CB 0.720 30.482 29.700 0.103 0.000 1.055 25 E HN 0.323 nan 8.360 nan 0.000 0.409 26 V N 1.041 121.034 119.914 0.130 0.000 3.103 26 V HA 0.562 4.681 4.120 -0.001 0.000 0.318 26 V C -0.470 175.705 176.094 0.135 0.000 1.114 26 V CA -0.971 61.409 62.300 0.133 0.000 1.020 26 V CB 1.810 33.711 31.823 0.130 0.000 1.085 26 V HN 0.676 nan 8.190 nan 0.000 0.446 27 E N 0.855 121.136 120.200 0.136 0.000 2.151 27 E HA 0.610 4.959 4.350 -0.001 0.000 0.275 27 E C -1.467 175.209 176.600 0.128 0.000 0.936 27 E CA -0.677 55.784 56.400 0.100 0.000 0.777 27 E CB 2.284 32.026 29.700 0.069 0.000 1.108 27 E HN 0.588 nan 8.360 nan 0.000 0.401 28 V N 2.747 122.707 119.914 0.078 0.000 2.357 28 V HA 0.355 4.474 4.120 -0.001 0.000 0.284 28 V C 0.333 176.392 176.094 -0.058 0.000 1.018 28 V CA -0.756 61.553 62.300 0.016 0.000 0.841 28 V CB 1.173 33.033 31.823 0.062 0.000 0.991 28 V HN 0.808 nan 8.190 nan 0.000 0.437 29 A N 8.592 131.363 122.820 -0.083 0.000 2.466 29 A HA 0.531 4.851 4.320 -0.001 0.000 0.238 29 A C -1.998 175.536 177.584 -0.083 0.000 1.074 29 A CA -0.804 51.190 52.037 -0.072 0.000 0.774 29 A CB -0.231 18.731 19.000 -0.064 0.000 1.015 29 A HN 0.649 nan 8.150 nan 0.000 0.498 30 P HA 0.194 nan 4.420 nan 0.000 0.272 30 P C -2.693 174.571 177.300 -0.061 0.000 1.223 30 P CA -1.208 61.855 63.100 -0.063 0.000 0.784 30 P CB -0.374 31.293 31.700 -0.054 0.000 0.923 31 P HA 0.118 nan 4.420 nan 0.000 0.271 31 P C -0.111 177.158 177.300 -0.053 0.000 1.220 31 P CA 0.318 63.386 63.100 -0.052 0.000 0.768 31 P CB 0.735 32.410 31.700 -0.041 0.000 0.848 32 K N 1.682 122.051 120.400 -0.052 0.000 2.362 32 K HA 0.531 4.851 4.320 -0.001 0.000 0.245 32 K C 0.477 177.041 176.600 -0.061 0.000 1.040 32 K CA -0.847 55.410 56.287 -0.050 0.000 0.961 32 K CB 0.340 32.816 32.500 -0.039 0.000 1.252 32 K HN 0.471 nan 8.250 nan 0.000 0.503 33 A N 0.929 123.706 122.820 -0.071 0.000 2.584 33 A HA -0.053 4.266 4.320 -0.001 0.000 0.239 33 A C -0.429 177.105 177.584 -0.083 0.000 1.043 33 A CA 0.578 52.519 52.037 -0.160 0.000 0.756 33 A CB -0.932 18.001 19.000 -0.112 0.000 0.963 33 A HN 0.921 nan 8.150 nan 0.000 0.511 34 H N -0.539 118.512 119.070 -0.030 0.000 2.862 34 H HA -0.145 4.411 4.556 -0.001 0.000 0.290 34 H C -0.158 175.147 175.328 -0.038 0.000 1.211 34 H CA 1.407 57.436 56.048 -0.032 0.000 1.140 34 H CB -1.547 28.195 29.762 -0.033 0.000 1.341 34 H HN 0.859 nan 8.280 nan 0.000 0.392 35 E N -0.062 120.148 120.200 0.018 0.000 2.312 35 E HA 0.653 5.003 4.350 -0.001 0.000 0.267 35 E C -0.659 175.933 176.600 -0.014 0.000 0.894 35 E CA -1.123 55.274 56.400 -0.005 0.000 0.773 35 E CB 3.212 32.895 29.700 -0.028 0.000 1.241 35 E HN -0.007 nan 8.360 nan 0.000 0.432 36 V N 2.017 121.925 119.914 -0.010 0.000 2.525 36 V HA 0.366 4.486 4.120 -0.001 0.000 0.299 36 V C -0.467 175.628 176.094 0.001 0.000 1.034 36 V CA -0.770 61.527 62.300 -0.005 0.000 0.863 36 V CB 1.596 33.419 31.823 -0.000 0.000 0.999 36 V HN 0.553 nan 8.190 nan 0.000 0.423 37 R N 4.960 125.466 120.500 0.009 0.000 2.312 37 R HA 0.739 5.078 4.340 -0.001 0.000 0.311 37 R C -1.202 175.136 176.300 0.063 0.000 1.004 37 R CA -0.378 55.744 56.100 0.038 0.000 0.902 37 R CB 0.965 31.283 30.300 0.030 0.000 1.073 37 R HN 0.711 nan 8.270 nan 0.000 0.457 38 I N 3.623 124.231 120.570 0.063 0.000 2.474 38 I HA 0.281 4.450 4.170 -0.001 0.000 0.294 38 I C -0.171 175.895 176.117 -0.085 0.000 1.005 38 I CA -0.881 60.418 61.300 -0.001 0.000 1.113 38 I CB 2.027 40.000 38.000 -0.044 0.000 1.289 38 I HN 0.495 nan 8.210 nan 0.000 0.436 39 K N 6.179 126.458 120.400 -0.203 0.000 2.284 39 K HA 0.336 4.655 4.320 -0.001 0.000 0.287 39 K C -0.389 175.903 176.600 -0.513 0.000 1.081 39 K CA -0.693 55.243 56.287 -0.585 0.000 0.910 39 K CB 0.731 32.988 32.500 -0.405 0.000 1.088 39 K HN 0.462 nan 8.250 nan 0.000 0.478 40 M N 4.069 123.221 119.600 -0.747 0.000 2.245 40 M HA -0.017 4.462 4.480 -0.001 0.000 0.344 40 M C 0.235 176.160 176.300 -0.626 0.000 1.170 40 M CA 0.421 55.245 55.300 -0.792 0.000 1.135 40 M CB 1.342 33.080 32.600 -1.437 0.000 1.574 40 M HN 0.522 nan 8.290 nan 0.000 0.452 41 V N 2.321 122.076 119.914 -0.264 0.000 3.013 41 V HA 0.552 4.671 4.120 -0.001 0.000 0.238 41 V C 0.147 176.367 176.094 0.210 0.000 1.161 41 V CA 0.731 63.023 62.300 -0.013 0.000 1.170 41 V CB 0.278 32.088 31.823 -0.021 0.000 0.917 41 V HN 0.900 nan 8.190 nan 0.000 0.478 42 A N -0.867 122.052 122.820 0.164 0.000 2.547 42 A HA 0.728 5.048 4.320 -0.001 0.000 0.297 42 A C -0.744 176.969 177.584 0.214 0.000 1.056 42 A CA -0.093 52.078 52.037 0.223 0.000 0.688 42 A CB 2.051 21.113 19.000 0.104 0.000 1.282 42 A HN 0.042 nan 8.150 nan 0.000 0.400 43 T N 0.474 115.184 114.554 0.259 0.000 2.952 43 T HA 0.659 5.008 4.350 -0.001 0.000 0.305 43 T C 0.124 174.929 174.700 0.175 0.000 1.064 43 T CA 0.358 62.599 62.100 0.236 0.000 1.008 43 T CB 1.228 70.325 68.868 0.382 0.000 1.078 43 T HN 1.672 nan 8.240 nan 0.000 0.459 44 G N 2.784 111.647 108.800 0.105 0.000 2.437 44 G HA2 0.663 4.622 3.960 -0.001 0.000 0.319 44 G HA3 0.663 4.622 3.960 -0.001 0.000 0.319 44 G C -0.603 174.334 174.900 0.062 0.000 1.158 44 G CA -0.726 44.404 45.100 0.050 0.000 0.899 44 G HN 0.827 nan 8.290 nan 0.000 0.502 45 I N 0.875 121.419 120.570 -0.044 0.000 2.306 45 I HA 0.200 4.369 4.170 -0.001 0.000 0.288 45 I C 0.258 176.295 176.117 -0.134 0.000 1.036 45 I CA -0.410 60.797 61.300 -0.154 0.000 1.221 45 I CB 1.015 38.692 38.000 -0.537 0.000 1.385 45 I HN 0.365 nan 8.210 nan 0.000 0.472 46 C N 6.221 125.509 119.300 -0.019 0.000 2.370 46 C HA 0.350 4.809 4.460 -0.001 0.000 0.354 46 C C 2.022 177.033 174.990 0.036 0.000 1.218 46 C CA -0.611 58.427 59.018 0.034 0.000 2.154 46 C CB 1.205 29.021 27.740 0.127 0.000 2.391 46 C HN 0.953 nan 8.230 nan 0.000 0.540 47 R N 2.197 122.684 120.500 -0.022 0.000 2.159 47 R HA -0.067 4.272 4.340 -0.001 0.000 0.237 47 R C 2.053 178.168 176.300 -0.308 0.000 1.131 47 R CA 2.340 58.357 56.100 -0.139 0.000 0.982 47 R CB -0.480 29.730 30.300 -0.150 0.000 0.868 47 R HN 0.832 nan 8.270 nan 0.000 0.453 48 S N 0.599 116.230 115.700 -0.115 0.000 2.423 48 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 48 S C 1.058 175.739 174.600 0.135 0.000 1.014 48 S CA 1.205 59.373 58.200 -0.054 0.000 0.965 48 S CB -0.190 62.997 63.200 -0.022 0.000 0.785 48 S HN 0.441 nan 8.310 nan 0.000 0.495 49 D N 1.357 121.944 120.400 0.311 0.000 2.144 49 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 49 D C 1.575 178.131 176.300 0.426 0.000 0.978 49 D CA 1.074 55.307 54.000 0.389 0.000 0.833 49 D CB -0.385 40.815 40.800 0.666 0.000 0.961 49 D HN 0.370 nan 8.370 nan 0.000 0.470 50 D N -0.091 120.593 120.400 0.474 0.000 2.178 50 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 50 D C 1.778 178.201 176.300 0.204 0.000 0.980 50 D CA 0.922 55.152 54.000 0.382 0.000 0.842 50 D CB 0.081 41.083 40.800 0.337 0.000 0.948 50 D HN 0.142 nan 8.370 nan 0.000 0.472 51 H N -0.654 118.508 119.070 0.152 0.000 2.456 51 H HA -0.033 4.522 4.556 -0.001 0.000 0.296 51 H C 2.219 177.566 175.328 0.031 0.000 1.079 51 H CA 0.813 56.910 56.048 0.081 0.000 1.322 51 H CB -0.406 29.402 29.762 0.078 0.000 1.388 51 H HN 0.149 nan 8.280 nan 0.000 0.538 52 V N 0.199 120.179 119.914 0.110 0.000 2.427 52 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 52 V C 2.654 178.712 176.094 -0.060 0.000 1.051 52 V CA 1.118 63.400 62.300 -0.029 0.000 1.048 52 V CB -0.587 31.110 31.823 -0.211 0.000 0.666 52 V HN 0.199 nan 8.190 nan 0.000 0.456 53 V N 1.041 120.912 119.914 -0.071 0.000 2.343 53 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 53 V C 2.606 178.657 176.094 -0.072 0.000 1.051 53 V CA 2.253 64.455 62.300 -0.163 0.000 1.036 53 V CB -0.789 30.883 31.823 -0.251 0.000 0.654 53 V HN 0.749 nan 8.190 nan 0.000 0.451 54 S N -0.126 115.582 115.700 0.013 0.000 2.522 54 S HA 0.194 4.663 4.470 -0.001 0.000 0.227 54 S C 1.706 176.315 174.600 0.015 0.000 0.986 54 S CA 0.932 59.149 58.200 0.029 0.000 0.929 54 S CB 0.386 63.640 63.200 0.089 0.000 0.769 54 S HN 1.234 nan 8.310 nan 0.000 0.529 55 G N 0.092 108.898 108.800 0.011 0.000 2.176 55 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.253 55 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.253 55 G C 0.756 175.655 174.900 -0.002 0.000 0.979 55 G CA 0.559 45.658 45.100 -0.001 0.000 0.641 55 G HN 0.491 nan 8.290 nan 0.000 0.530 56 T N -0.485 114.071 114.554 0.003 0.000 2.746 56 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 56 T C 0.907 175.573 174.700 -0.057 0.000 1.039 56 T CA 1.527 63.581 62.100 -0.077 0.000 1.142 56 T CB 0.022 68.756 68.868 -0.222 0.000 0.866 56 T HN 0.439 nan 8.240 nan 0.000 0.444 57 L N 2.530 123.769 121.223 0.027 0.000 2.276 57 L HA 0.477 4.816 4.340 -0.001 0.000 0.286 57 L C -0.833 176.072 176.870 0.059 0.000 1.024 57 L CA -0.666 54.214 54.840 0.067 0.000 0.826 57 L CB 1.001 43.160 42.059 0.167 0.000 1.211 57 L HN -0.141 nan 8.230 nan 0.000 0.422 58 V N 4.632 124.571 119.914 0.042 0.000 2.461 58 V HA 0.594 4.714 4.120 -0.001 0.000 0.275 58 V C 0.391 176.515 176.094 0.049 0.000 1.047 58 V CA -0.099 62.218 62.300 0.028 0.000 0.955 58 V CB 1.093 32.923 31.823 0.012 0.000 0.988 58 V HN 0.886 nan 8.190 nan 0.000 0.471 59 T N 5.982 120.552 114.554 0.027 0.000 2.932 59 T HA 0.487 4.836 4.350 -0.001 0.000 0.318 59 T C -2.971 171.689 174.700 -0.067 0.000 1.265 59 T CA -1.237 60.884 62.100 0.035 0.000 1.036 59 T CB 2.143 71.112 68.868 0.167 0.000 1.209 59 T HN 0.429 nan 8.240 nan 0.000 0.484 60 P HA 0.318 nan 4.420 nan 0.000 0.264 60 P C -0.857 176.214 177.300 -0.382 0.000 1.193 60 P CA -0.038 62.811 63.100 -0.418 0.000 0.763 60 P CB 0.274 31.464 31.700 -0.850 0.000 0.810 61 L N 4.825 125.953 121.223 -0.157 0.000 2.322 61 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 61 L C -1.926 175.062 176.870 0.196 0.000 1.012 61 L CA -2.441 52.411 54.840 0.021 0.000 0.815 61 L CB 1.579 43.641 42.059 0.005 0.000 1.295 61 L HN 0.256 nan 8.230 nan 0.000 0.438 62 P HA 0.162 nan 4.420 nan 0.000 0.272 62 P C -1.034 176.270 177.300 0.007 0.000 1.223 62 P CA -0.115 62.978 63.100 -0.011 0.000 0.784 62 P CB 2.109 33.658 31.700 -0.253 0.000 0.923 63 V N 2.608 122.446 119.914 -0.126 0.000 3.049 63 V HA 0.417 4.537 4.120 -0.001 0.000 0.309 63 V C -0.704 175.294 176.094 -0.160 0.000 1.148 63 V CA -1.102 61.154 62.300 -0.073 0.000 0.990 63 V CB 2.261 34.066 31.823 -0.031 0.000 1.039 63 V HN 0.345 nan 8.190 nan 0.000 0.430 64 I N 5.324 125.788 120.570 -0.176 0.000 2.306 64 I HA 0.603 4.773 4.170 -0.001 0.000 0.288 64 I C 0.718 176.803 176.117 -0.052 0.000 1.036 64 I CA 0.058 61.251 61.300 -0.178 0.000 1.221 64 I CB 1.326 39.035 38.000 -0.484 0.000 1.385 64 I HN 0.803 nan 8.210 nan 0.000 0.472 65 A N 4.884 127.690 122.820 -0.024 0.000 2.388 65 A HA 0.908 5.228 4.320 -0.001 0.000 0.280 65 A C 0.489 177.763 177.584 -0.517 0.000 1.377 65 A CA 0.044 51.944 52.037 -0.227 0.000 0.863 65 A CB 0.129 18.987 19.000 -0.237 0.000 1.416 65 A HN 0.984 nan 8.150 nan 0.000 0.517 66 G N -1.798 106.504 108.800 -0.830 0.000 3.055 66 G HA2 0.276 4.236 3.960 -0.001 0.000 0.686 66 G HA3 0.276 4.236 3.960 -0.001 0.000 0.686 66 G C -0.320 174.499 174.900 -0.136 0.000 1.087 66 G CA 0.331 44.682 45.100 -1.248 0.000 0.779 66 G HN 2.197 nan 8.290 nan 0.000 0.599 67 H N 0.009 118.992 119.070 -0.145 0.000 3.854 67 H HA 0.275 4.830 4.556 -0.001 0.000 0.264 67 H C 0.192 175.543 175.328 0.038 0.000 1.170 67 H CA 0.476 56.507 56.048 -0.027 0.000 1.167 67 H CB 0.763 30.447 29.762 -0.129 0.000 1.558 67 H HN 0.591 nan 8.280 nan 0.000 0.751 68 E N 1.617 121.564 120.200 -0.421 0.000 2.070 68 E HA 0.630 4.980 4.350 -0.001 0.000 0.261 68 E C -1.059 175.517 176.600 -0.041 0.000 0.926 68 E CA -0.510 55.786 56.400 -0.174 0.000 0.760 68 E CB 0.752 30.306 29.700 -0.245 0.000 1.133 68 E HN 0.507 nan 8.360 nan 0.000 0.420 69 A N 2.674 125.502 122.820 0.013 0.000 2.581 69 A HA 0.909 5.228 4.320 -0.001 0.000 0.290 69 A C -1.597 175.995 177.584 0.014 0.000 1.119 69 A CA -0.220 51.833 52.037 0.026 0.000 0.670 69 A CB 1.567 20.576 19.000 0.016 0.000 1.280 69 A HN 0.587 nan 8.150 nan 0.000 0.425 70 A N -1.064 121.756 122.820 0.001 0.000 2.556 70 A HA 1.011 5.330 4.320 -0.001 0.000 0.294 70 A C -0.045 177.505 177.584 -0.057 0.000 1.091 70 A CA 0.005 52.031 52.037 -0.018 0.000 0.704 70 A CB 1.483 20.477 19.000 -0.009 0.000 1.300 70 A HN 2.625 nan 8.150 nan 0.000 0.406 71 G N -0.765 107.996 108.800 -0.066 0.000 2.490 71 G HA2 0.557 4.516 3.960 -0.001 0.000 0.308 71 G HA3 0.557 4.516 3.960 -0.001 0.000 0.308 71 G C -1.791 173.064 174.900 -0.076 0.000 1.286 71 G CA -0.504 44.532 45.100 -0.107 0.000 0.825 71 G HN 0.798 nan 8.290 nan 0.000 0.479 72 I N 0.522 121.037 120.570 -0.093 0.000 2.509 72 I HA 0.379 4.549 4.170 -0.001 0.000 0.293 72 I C 0.029 176.122 176.117 -0.040 0.000 1.020 72 I CA -1.087 60.181 61.300 -0.053 0.000 1.088 72 I CB 2.269 40.243 38.000 -0.044 0.000 1.267 72 I HN 0.178 nan 8.210 nan 0.000 0.430 73 V N 5.916 125.820 119.914 -0.017 0.000 2.485 73 V HA -0.022 4.097 4.120 -0.001 0.000 0.287 73 V C 1.311 177.417 176.094 0.020 0.000 1.022 73 V CA 0.255 62.554 62.300 -0.000 0.000 1.067 73 V CB 0.785 32.608 31.823 0.001 0.000 0.967 73 V HN 0.868 nan 8.190 nan 0.000 0.479 74 E N 3.595 123.825 120.200 0.050 0.000 2.140 74 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 74 E C 0.752 177.378 176.600 0.042 0.000 0.973 74 E CA 1.108 57.557 56.400 0.081 0.000 0.829 74 E CB 0.708 30.524 29.700 0.194 0.000 0.781 74 E HN 0.831 nan 8.360 nan 0.000 0.466 75 S N -0.368 115.349 115.700 0.028 0.000 2.615 75 S HA 0.578 5.048 4.470 -0.001 0.000 0.269 75 S C -0.512 174.086 174.600 -0.004 0.000 1.161 75 S CA -0.859 57.344 58.200 0.004 0.000 0.817 75 S CB 1.090 64.285 63.200 -0.007 0.000 1.131 75 S HN 0.245 nan 8.310 nan 0.000 0.467 76 I N -0.936 119.624 120.570 -0.016 0.000 2.730 76 I HA 0.896 5.065 4.170 -0.001 0.000 0.298 76 I C 0.348 176.440 176.117 -0.042 0.000 1.089 76 I CA -1.124 60.161 61.300 -0.024 0.000 1.041 76 I CB 1.616 39.603 38.000 -0.022 0.000 1.235 76 I HN 0.874 nan 8.210 nan 0.000 0.423 77 G N 3.071 111.838 108.800 -0.055 0.000 2.616 77 G HA2 0.339 4.299 3.960 -0.001 0.000 0.268 77 G HA3 0.339 4.299 3.960 -0.001 0.000 0.268 77 G C -0.412 174.414 174.900 -0.124 0.000 1.213 77 G CA -0.626 44.425 45.100 -0.083 0.000 0.926 77 G HN 0.917 nan 8.290 nan 0.000 0.523 78 E N -0.957 119.150 120.200 -0.155 0.000 2.360 78 E HA 0.413 4.763 4.350 -0.001 0.000 0.269 78 E C 0.899 177.294 176.600 -0.342 0.000 1.022 78 E CA -0.027 56.264 56.400 -0.180 0.000 0.887 78 E CB 0.719 30.331 29.700 -0.146 0.000 0.990 78 E HN 1.258 nan 8.360 nan 0.000 0.426 79 G N 1.998 110.650 108.800 -0.247 0.000 2.194 79 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.236 79 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.236 79 G C 0.205 175.038 174.900 -0.111 0.000 0.987 79 G CA -0.024 44.910 45.100 -0.277 0.000 0.635 79 G HN 0.521 nan 8.290 nan 0.000 0.520 80 V N 2.143 122.002 119.914 -0.091 0.000 2.521 80 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 80 V C 1.596 177.702 176.094 0.019 0.000 1.034 80 V CA 1.410 63.718 62.300 0.014 0.000 1.045 80 V CB 1.224 33.042 31.823 -0.008 0.000 0.974 80 V HN 0.778 nan 8.190 nan 0.000 0.480 81 T N -1.310 113.269 114.554 0.042 0.000 3.004 81 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 81 T C 1.196 175.907 174.700 0.019 0.000 0.986 81 T CA 0.475 62.591 62.100 0.026 0.000 0.902 81 T CB 0.183 69.071 68.868 0.032 0.000 1.118 81 T HN 0.704 nan 8.240 nan 0.000 0.522 82 T N 0.449 115.015 114.554 0.020 0.000 3.040 82 T HA 0.473 4.823 4.350 -0.001 0.000 0.250 82 T C 0.495 175.200 174.700 0.008 0.000 1.058 82 T CA 0.307 62.414 62.100 0.013 0.000 0.988 82 T CB -0.167 68.708 68.868 0.012 0.000 0.993 82 T HN 0.610 nan 8.240 nan 0.000 0.519 83 V N -2.166 117.753 119.914 0.007 0.000 3.114 83 V HA 0.798 4.917 4.120 -0.001 0.000 0.308 83 V C -1.339 174.755 176.094 0.001 0.000 1.168 83 V CA -1.610 60.692 62.300 0.003 0.000 1.015 83 V CB 2.316 34.140 31.823 0.001 0.000 1.050 83 V HN 0.195 nan 8.190 nan 0.000 0.433 84 R N 1.005 121.505 120.500 -0.000 0.000 2.867 84 R HA 0.636 4.975 4.340 -0.001 0.000 0.268 84 R C -2.979 173.320 176.300 -0.001 0.000 1.014 84 R CA -2.152 53.947 56.100 -0.002 0.000 0.946 84 R CB 2.402 32.701 30.300 -0.001 0.000 1.208 84 R HN 0.508 nan 8.270 nan 0.000 0.477 85 P HA -0.028 nan 4.420 nan 0.000 0.262 85 P C 0.489 177.791 177.300 0.003 0.000 1.182 85 P CA 1.223 64.325 63.100 0.003 0.000 0.761 85 P CB 0.482 32.184 31.700 0.003 0.000 0.795 86 G N 2.060 110.863 108.800 0.004 0.000 2.234 86 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.235 86 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.235 86 G C 0.043 174.942 174.900 -0.002 0.000 0.997 86 G CA -0.292 44.810 45.100 0.002 0.000 0.623 86 G HN 0.500 nan 8.290 nan 0.000 0.514 87 D N 1.669 122.068 120.400 -0.002 0.000 2.414 87 D HA 0.414 5.053 4.640 -0.001 0.000 0.242 87 D C 0.828 177.124 176.300 -0.007 0.000 1.129 87 D CA 0.275 54.273 54.000 -0.003 0.000 0.885 87 D CB 0.685 41.484 40.800 -0.002 0.000 1.198 87 D HN 0.368 nan 8.370 nan 0.000 0.437 88 K N 0.667 121.063 120.400 -0.006 0.000 2.270 88 K HA 0.393 4.712 4.320 -0.001 0.000 0.276 88 K C -0.258 176.337 176.600 -0.008 0.000 1.023 88 K CA -0.502 55.779 56.287 -0.009 0.000 0.955 88 K CB 0.931 33.429 32.500 -0.004 0.000 0.975 88 K HN 0.246 nan 8.250 nan 0.000 0.471 89 V N -0.106 119.800 119.914 -0.013 0.000 3.049 89 V HA 0.581 4.700 4.120 -0.001 0.000 0.309 89 V C -0.737 175.351 176.094 -0.011 0.000 1.148 89 V CA -1.116 61.178 62.300 -0.010 0.000 0.990 89 V CB 1.775 33.590 31.823 -0.013 0.000 1.039 89 V HN 0.614 nan 8.190 nan 0.000 0.430 90 I N 3.066 123.634 120.570 -0.003 0.000 2.418 90 I HA 0.516 4.685 4.170 -0.001 0.000 0.287 90 I C -2.582 173.531 176.117 -0.006 0.000 1.008 90 I CA -2.170 59.131 61.300 0.003 0.000 1.104 90 I CB 2.926 40.940 38.000 0.024 0.000 1.264 90 I HN 0.498 nan 8.210 nan 0.000 0.438 91 P HA 0.204 nan 4.420 nan 0.000 0.271 91 P C -1.021 176.259 177.300 -0.034 0.000 1.216 91 P CA -0.089 63.007 63.100 -0.007 0.000 0.776 91 P CB 0.524 32.235 31.700 0.019 0.000 0.881 92 L N 4.222 125.395 121.223 -0.083 0.000 2.295 92 L HA 0.356 4.696 4.340 -0.001 0.000 0.281 92 L C 1.387 178.119 176.870 -0.231 0.000 1.018 92 L CA -0.678 54.021 54.840 -0.236 0.000 0.841 92 L CB 0.540 42.457 42.059 -0.237 0.000 1.218 92 L HN 0.395 nan 8.230 nan 0.000 0.424 93 F N 0.110 119.927 119.950 -0.222 0.000 2.365 93 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 93 F C 0.797 176.490 175.800 -0.179 0.000 1.090 93 F CA 0.007 57.895 58.000 -0.188 0.000 1.408 93 F CB -0.458 38.440 39.000 -0.171 0.000 1.060 93 F HN 0.246 nan 8.300 nan 0.000 0.534 94 T N 4.326 118.423 114.554 -0.762 0.000 2.756 94 T HA 0.359 4.708 4.350 -0.001 0.000 0.290 94 T C -2.459 172.054 174.700 -0.312 0.000 0.985 94 T CA -1.506 60.343 62.100 -0.420 0.000 0.955 94 T CB 1.608 70.208 68.868 -0.446 0.000 0.930 94 T HN -0.097 nan 8.240 nan 0.000 0.451 95 P HA 0.201 nan 4.420 nan 0.000 0.275 95 P C -0.750 176.483 177.300 -0.111 0.000 1.266 95 P CA -0.577 62.435 63.100 -0.146 0.000 0.793 95 P CB 0.676 32.302 31.700 -0.123 0.000 1.074 96 Q N 0.062 119.815 119.800 -0.078 0.000 2.695 96 Q HA 0.246 4.585 4.340 -0.001 0.000 0.246 96 Q C 0.616 176.589 176.000 -0.044 0.000 0.961 96 Q CA -0.465 55.311 55.803 -0.045 0.000 0.708 96 Q CB 0.110 28.839 28.738 -0.016 0.000 1.282 96 Q HN 0.622 nan 8.270 nan 0.000 0.482 97 C N 1.054 120.321 119.300 -0.055 0.000 2.456 97 C HA 0.307 4.766 4.460 -0.001 0.000 0.279 97 C C 1.676 176.641 174.990 -0.041 0.000 1.427 97 C CA 0.733 59.717 59.018 -0.056 0.000 1.778 97 C CB -1.203 26.496 27.740 -0.069 0.000 1.842 97 C HN 1.062 nan 8.230 nan 0.000 0.531 98 G N 0.791 109.576 108.800 -0.025 0.000 2.196 98 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.268 98 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.268 98 G C 0.902 175.794 174.900 -0.014 0.000 0.975 98 G CA 1.056 46.148 45.100 -0.012 0.000 0.648 98 G HN 0.668 nan 8.290 nan 0.000 0.538 99 K N -0.724 119.662 120.400 -0.023 0.000 2.425 99 K HA 0.237 4.556 4.320 -0.001 0.000 0.201 99 K C 1.715 178.304 176.600 -0.018 0.000 1.128 99 K CA 0.434 56.708 56.287 -0.022 0.000 1.000 99 K CB 0.554 33.033 32.500 -0.034 0.000 0.961 99 K HN 0.666 nan 8.250 nan 0.000 0.555 100 C N -0.043 119.244 119.300 -0.022 0.000 2.480 100 C HA 0.355 4.814 4.460 -0.001 0.000 0.358 100 C C 1.788 176.779 174.990 0.002 0.000 1.309 100 C CA -0.793 58.213 59.018 -0.020 0.000 2.465 100 C CB 1.091 28.807 27.740 -0.040 0.000 2.379 100 C HN 0.422 nan 8.230 nan 0.000 0.642 101 R N 0.225 120.729 120.500 0.006 0.000 2.105 101 R HA -0.068 4.271 4.340 -0.001 0.000 0.239 101 R C 1.869 178.206 176.300 0.061 0.000 1.135 101 R CA 1.920 58.040 56.100 0.034 0.000 0.967 101 R CB -0.304 30.014 30.300 0.030 0.000 0.861 101 R HN 0.810 nan 8.270 nan 0.000 0.442 102 V N -0.469 119.464 119.914 0.032 0.000 2.358 102 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 102 V C 2.392 178.530 176.094 0.072 0.000 1.047 102 V CA 1.585 63.912 62.300 0.045 0.000 1.035 102 V CB -0.446 31.385 31.823 0.014 0.000 0.658 102 V HN 0.499 nan 8.190 nan 0.000 0.452 103 C N -0.117 119.206 119.300 0.039 0.000 2.422 103 C HA -0.108 4.351 4.460 -0.001 0.000 0.279 103 C C 2.651 177.676 174.990 0.058 0.000 1.305 103 C CA 0.798 59.841 59.018 0.042 0.000 1.757 103 C CB -1.023 26.724 27.740 0.012 0.000 1.962 103 C HN 0.522 nan 8.230 nan 0.000 0.499 104 K N -0.590 119.845 120.400 0.058 0.000 2.366 104 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 104 K C 0.909 177.552 176.600 0.072 0.000 1.044 104 K CA 0.219 56.536 56.287 0.051 0.000 0.973 104 K CB -0.148 32.372 32.500 0.034 0.000 0.767 104 K HN 0.614 nan 8.250 nan 0.000 0.475 105 H N 1.324 120.404 119.070 0.016 0.000 2.629 105 H HA 0.039 4.594 4.556 -0.002 0.000 0.357 105 H C -1.952 173.390 175.328 0.024 0.000 1.121 105 H CA -1.702 54.358 56.048 0.019 0.000 1.406 105 H CB 1.561 31.335 29.762 0.021 0.000 1.456 105 H HN -0.160 nan 8.280 nan 0.000 0.579 106 P HA -0.098 nan 4.420 nan 0.000 0.218 106 P C 0.680 178.075 177.300 0.158 0.000 1.149 106 P CA 1.191 64.299 63.100 0.013 0.000 0.817 106 P CB 0.569 32.219 31.700 -0.084 0.000 0.785 107 E N -0.963 119.466 120.200 0.382 0.000 2.413 107 E HA 0.152 4.501 4.350 -0.001 0.000 0.203 107 E C 1.354 178.043 176.600 0.148 0.000 0.957 107 E CA 0.188 56.726 56.400 0.230 0.000 0.950 107 E CB -0.422 29.409 29.700 0.218 0.000 0.957 107 E HN 0.104 nan 8.360 nan 0.000 0.497 108 G N 2.765 111.656 108.800 0.153 0.000 2.441 108 G HA2 0.105 4.065 3.960 -0.001 0.000 0.243 108 G HA3 0.105 4.065 3.960 -0.001 0.000 0.243 108 G C 0.579 175.531 174.900 0.088 0.000 1.281 108 G CA -0.141 44.976 45.100 0.029 0.000 0.854 108 G HN 0.165 nan 8.290 nan 0.000 0.560 109 N N 0.635 119.396 118.700 0.101 0.000 2.145 109 N HA 0.022 4.761 4.740 -0.001 0.000 0.219 109 N C -0.113 175.503 175.510 0.177 0.000 1.266 109 N CA -0.475 52.656 53.050 0.134 0.000 0.902 109 N CB 0.334 38.917 38.487 0.159 0.000 1.078 109 N HN 0.282 nan 8.380 nan 0.000 0.513 110 F N 3.170 123.116 119.950 -0.008 0.000 2.626 110 F HA 0.342 4.868 4.527 -0.001 0.000 0.353 110 F C 0.491 176.276 175.800 -0.025 0.000 1.230 110 F CA -1.749 56.240 58.000 -0.018 0.000 1.298 110 F CB -0.778 38.211 39.000 -0.019 0.000 1.670 110 F HN 0.084 nan 8.300 nan 0.000 0.633 111 C N 5.049 124.269 119.300 -0.133 0.000 2.550 111 C HA -0.041 4.419 4.460 -0.001 0.000 0.406 111 C C 2.041 176.837 174.990 -0.323 0.000 1.366 111 C CA -0.203 58.710 59.018 -0.175 0.000 1.712 111 C CB -0.583 27.074 27.740 -0.138 0.000 2.613 111 C HN 0.847 nan 8.230 nan 0.000 0.608 112 L N 4.315 125.405 121.223 -0.222 0.000 2.551 112 L HA -0.007 4.332 4.340 -0.001 0.000 0.228 112 L C 2.017 178.764 176.870 -0.205 0.000 1.153 112 L CA 0.853 55.558 54.840 -0.226 0.000 0.851 112 L CB -0.468 41.514 42.059 -0.129 0.000 0.959 112 L HN 0.692 nan 8.230 nan 0.000 0.451 113 K N 0.549 120.836 120.400 -0.189 0.000 2.444 113 K HA 0.054 4.374 4.320 -0.001 0.000 0.193 113 K C 0.336 176.831 176.600 -0.175 0.000 1.024 113 K CA -0.085 56.111 56.287 -0.152 0.000 1.077 113 K CB -0.666 31.762 32.500 -0.119 0.000 0.833 113 K HN 0.492 nan 8.250 nan 0.000 0.517 114 N N 0.727 119.267 118.700 -0.267 0.000 2.344 114 N HA -0.099 4.641 4.740 -0.001 0.000 0.236 114 N C 0.009 175.423 175.510 -0.160 0.000 1.279 114 N CA 0.119 53.020 53.050 -0.249 0.000 0.882 114 N CB 0.488 38.712 38.487 -0.438 0.000 1.110 114 N HN -0.211 nan 8.380 nan 0.000 0.436 115 D N 0.097 120.445 120.400 -0.087 0.000 2.559 115 D HA 0.229 4.868 4.640 -0.001 0.000 0.234 115 D C 0.326 176.624 176.300 -0.003 0.000 1.226 115 D CA -0.167 53.808 54.000 -0.040 0.000 0.830 115 D CB -0.109 40.675 40.800 -0.026 0.000 1.028 115 D HN 0.574 nan 8.370 nan 0.000 0.492 116 L N -0.740 120.505 121.223 0.038 0.000 2.189 116 L HA 0.114 4.453 4.340 -0.001 0.000 0.199 116 L C 2.308 179.266 176.870 0.146 0.000 1.074 116 L CA 0.610 55.528 54.840 0.131 0.000 0.783 116 L CB -0.258 41.994 42.059 0.322 0.000 0.955 116 L HN -0.044 nan 8.230 nan 0.000 0.460 117 S N -0.530 115.277 115.700 0.179 0.000 2.359 117 S HA -0.022 4.448 4.470 -0.001 0.000 0.224 117 S C 0.933 175.578 174.600 0.074 0.000 1.035 117 S CA 1.213 59.505 58.200 0.152 0.000 1.018 117 S CB -0.047 63.236 63.200 0.139 0.000 0.876 117 S HN 0.176 nan 8.310 nan 0.000 0.448 118 M N 1.733 121.359 119.600 0.043 0.000 2.488 118 M HA 0.323 4.802 4.480 -0.001 0.000 0.204 118 M C -2.997 173.319 176.300 0.026 0.000 0.969 118 M CA -2.285 53.032 55.300 0.029 0.000 0.720 118 M CB 0.548 33.158 32.600 0.017 0.000 1.427 118 M HN -0.081 nan 8.290 nan 0.000 0.427 119 P HA 0.149 nan 4.420 nan 0.000 0.263 119 P C 0.339 177.659 177.300 0.033 0.000 1.195 119 P CA 0.238 63.362 63.100 0.040 0.000 0.762 119 P CB 0.926 32.664 31.700 0.064 0.000 0.799 120 R N 2.120 122.648 120.500 0.047 0.000 2.250 120 R HA 0.195 4.535 4.340 -0.001 0.000 0.194 120 R C 1.190 177.568 176.300 0.130 0.000 0.927 120 R CA 0.494 56.635 56.100 0.068 0.000 1.052 120 R CB -0.062 30.277 30.300 0.065 0.000 1.055 120 R HN 0.753 nan 8.270 nan 0.000 0.537 121 G N 2.430 111.319 108.800 0.148 0.000 2.246 121 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.273 121 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.273 121 G C 0.120 175.244 174.900 0.373 0.000 1.055 121 G CA 0.822 46.086 45.100 0.273 0.000 0.851 121 G HN 0.465 nan 8.290 nan 0.000 0.500 122 T N -3.590 111.084 114.554 0.200 0.000 2.831 122 T HA 0.810 5.159 4.350 -0.001 0.000 0.287 122 T C 0.800 175.399 174.700 -0.167 0.000 1.070 122 T CA -1.111 61.036 62.100 0.078 0.000 1.010 122 T CB 1.579 70.483 68.868 0.060 0.000 1.264 122 T HN 0.121 nan 8.240 nan 0.000 0.532 123 M N 1.154 120.550 119.600 -0.341 0.000 2.036 123 M HA 0.221 4.700 4.480 -0.001 0.000 0.276 123 M C 1.748 177.964 176.300 -0.140 0.000 1.262 123 M CA -0.210 54.907 55.300 -0.305 0.000 1.097 123 M CB -0.008 32.420 32.600 -0.287 0.000 1.386 123 M HN 0.713 nan 8.290 nan 0.000 0.482 124 Q N 0.971 120.705 119.800 -0.110 0.000 2.226 124 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 124 Q C 1.081 177.048 176.000 -0.056 0.000 0.975 124 Q CA 1.606 57.365 55.803 -0.073 0.000 0.866 124 Q CB -0.481 28.217 28.738 -0.067 0.000 0.915 124 Q HN 0.715 nan 8.270 nan 0.000 0.440 125 D N -1.175 119.191 120.400 -0.056 0.000 2.363 125 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 125 D C 1.062 177.346 176.300 -0.027 0.000 1.020 125 D CA 0.892 54.870 54.000 -0.037 0.000 0.892 125 D CB -0.167 40.614 40.800 -0.032 0.000 0.900 125 D HN 0.269 nan 8.370 nan 0.000 0.531 126 G N -0.297 108.486 108.800 -0.028 0.000 2.157 126 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.248 126 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.248 126 G C 0.406 175.311 174.900 0.007 0.000 0.979 126 G CA 0.633 45.731 45.100 -0.002 0.000 0.650 126 G HN 0.872 nan 8.290 nan 0.000 0.529 127 T N -2.460 112.085 114.554 -0.015 0.000 2.926 127 T HA 0.773 5.123 4.350 -0.001 0.000 0.289 127 T C -0.089 174.615 174.700 0.006 0.000 1.054 127 T CA 0.307 62.408 62.100 0.001 0.000 1.015 127 T CB 2.182 71.046 68.868 -0.007 0.000 1.167 127 T HN 1.110 nan 8.240 nan 0.000 0.526 128 S N -0.703 115.038 115.700 0.068 0.000 2.509 128 S HA 0.420 4.889 4.470 -0.001 0.000 0.297 128 S C 0.809 175.501 174.600 0.153 0.000 1.118 128 S CA -0.943 57.386 58.200 0.215 0.000 1.074 128 S CB 0.800 64.122 63.200 0.204 0.000 1.038 128 S HN 0.651 nan 8.310 nan 0.000 0.498 129 R N 2.169 122.791 120.500 0.204 0.000 2.317 129 R HA 0.179 4.519 4.340 -0.001 0.000 0.208 129 R C -0.807 175.343 176.300 -0.250 0.000 0.914 129 R CA 0.305 56.326 56.100 -0.132 0.000 1.060 129 R CB -0.310 29.829 30.300 -0.268 0.000 1.015 129 R HN 0.499 nan 8.270 nan 0.000 0.498 130 F N 0.895 120.862 119.950 0.029 0.000 2.427 130 F HA 0.276 4.802 4.527 -0.001 0.000 0.346 130 F C 0.688 176.471 175.800 -0.028 0.000 1.120 130 F CA -0.913 57.059 58.000 -0.046 0.000 1.033 130 F CB 1.758 40.658 39.000 -0.167 0.000 1.126 130 F HN -0.199 nan 8.300 nan 0.000 0.462 131 T N -0.485 114.190 114.554 0.202 0.000 2.876 131 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 131 T C -1.222 173.554 174.700 0.128 0.000 1.014 131 T CA -0.863 61.313 62.100 0.127 0.000 0.986 131 T CB 1.432 70.356 68.868 0.092 0.000 1.021 131 T HN 0.744 nan 8.240 nan 0.000 0.458 132 C N 4.406 123.786 119.300 0.134 0.000 2.383 132 C HA 0.651 5.110 4.460 -0.001 0.000 0.330 132 C C 0.730 175.843 174.990 0.205 0.000 1.168 132 C CA -0.432 58.696 59.018 0.183 0.000 1.374 132 C CB -0.885 26.988 27.740 0.222 0.000 2.014 132 C HN 1.164 nan 8.230 nan 0.000 0.439 133 R N 4.230 124.820 120.500 0.149 0.000 3.251 133 R HA -0.189 4.150 4.340 -0.001 0.000 0.249 133 R C 1.248 177.604 176.300 0.095 0.000 0.949 133 R CA 1.005 57.170 56.100 0.108 0.000 0.645 133 R CB -1.612 28.747 30.300 0.098 0.000 1.065 133 R HN 1.866 nan 8.270 nan 0.000 0.452 134 G N -0.464 108.387 108.800 0.085 0.000 2.189 134 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.267 134 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.267 134 G C 0.034 174.983 174.900 0.082 0.000 0.975 134 G CA 1.066 46.208 45.100 0.071 0.000 0.644 134 G HN 0.425 nan 8.290 nan 0.000 0.537 135 K N 1.519 121.989 120.400 0.116 0.000 2.206 135 K HA 0.503 4.822 4.320 -0.001 0.000 0.264 135 K C -2.454 174.202 176.600 0.093 0.000 0.967 135 K CA -2.142 54.217 56.287 0.120 0.000 0.844 135 K CB 2.174 34.791 32.500 0.195 0.000 1.099 135 K HN 0.006 nan 8.250 nan 0.000 0.441 136 P HA 0.049 nan 4.420 nan 0.000 0.268 136 P C -0.638 176.630 177.300 -0.054 0.000 1.204 136 P CA 0.015 63.118 63.100 0.005 0.000 0.768 136 P CB 0.501 32.180 31.700 -0.034 0.000 0.842 137 I N 3.196 123.741 120.570 -0.043 0.000 2.433 137 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 137 I C 0.900 176.977 176.117 -0.067 0.000 1.001 137 I CA -0.972 60.261 61.300 -0.111 0.000 1.119 137 I CB 0.592 38.489 38.000 -0.171 0.000 1.289 137 I HN 0.412 nan 8.210 nan 0.000 0.438 138 H N 4.539 123.635 119.070 0.043 0.000 2.757 138 H HA 0.207 4.762 4.556 -0.001 0.000 0.370 138 H C 0.248 175.653 175.328 0.129 0.000 1.172 138 H CA 0.390 56.523 56.048 0.142 0.000 1.426 138 H CB 0.562 30.393 29.762 0.116 0.000 1.438 138 H HN 0.402 nan 8.280 nan 0.000 0.612 139 H N 0.765 120.053 119.070 0.363 0.000 2.508 139 H HA 0.135 4.690 4.556 -0.001 0.000 0.358 139 H C -0.753 174.778 175.328 0.339 0.000 1.212 139 H CA -0.198 56.061 56.048 0.352 0.000 1.356 139 H CB 1.164 31.096 29.762 0.284 0.000 1.525 139 H HN 0.368 nan 8.280 nan 0.000 0.578 140 F N 1.898 121.988 119.950 0.232 0.000 2.499 140 F HA 0.196 4.723 4.527 -0.001 0.000 0.333 140 F C 0.112 175.988 175.800 0.128 0.000 1.138 140 F CA -0.982 57.094 58.000 0.126 0.000 0.945 140 F CB 0.089 39.121 39.000 0.055 0.000 1.181 140 F HN 0.585 nan 8.300 nan 0.000 0.435 141 L N 5.863 126.947 121.223 -0.232 0.000 4.179 141 L HA -0.275 4.064 4.340 -0.001 0.000 0.418 141 L C 1.157 177.990 176.870 -0.062 0.000 1.168 141 L CA 0.861 55.539 54.840 -0.271 0.000 0.972 141 L CB -1.972 39.759 42.059 -0.547 0.000 2.005 141 L HN 1.204 nan 8.230 nan 0.000 0.935 142 G N -0.844 107.976 108.800 0.035 0.000 2.203 142 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.263 142 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.263 142 G C 0.649 175.608 174.900 0.099 0.000 1.012 142 G CA 1.406 46.537 45.100 0.051 0.000 0.749 142 G HN 0.717 nan 8.290 nan 0.000 0.512 143 T N -5.018 109.627 114.554 0.151 0.000 3.400 143 T HA 0.496 4.845 4.350 -0.001 0.000 0.228 143 T C 1.097 175.928 174.700 0.219 0.000 0.992 143 T CA 1.075 63.265 62.100 0.150 0.000 1.222 143 T CB 0.278 69.221 68.868 0.125 0.000 1.236 143 T HN 1.369 nan 8.240 nan 0.000 0.357 144 S N 1.959 117.796 115.700 0.227 0.000 3.477 144 S HA -0.121 4.348 4.470 -0.001 0.000 0.426 144 S C 0.832 175.491 174.600 0.098 0.000 0.874 144 S CA 0.683 58.991 58.200 0.180 0.000 1.341 144 S CB -1.608 61.754 63.200 0.270 0.000 0.917 144 S HN 1.120 nan 8.310 nan 0.000 0.607 145 T N -2.229 112.325 114.554 0.001 0.000 3.086 145 T HA 0.263 4.612 4.350 -0.001 0.000 0.250 145 T C 0.387 175.187 174.700 0.166 0.000 1.074 145 T CA -0.009 62.099 62.100 0.013 0.000 0.988 145 T CB -0.122 68.741 68.868 -0.009 0.000 0.988 145 T HN 0.340 nan 8.240 nan 0.000 0.530 146 F N 3.055 123.053 119.950 0.079 0.000 2.669 146 F HA 0.683 5.209 4.527 -0.001 0.000 0.353 146 F C 0.721 176.580 175.800 0.100 0.000 1.192 146 F CA -1.510 56.592 58.000 0.169 0.000 1.317 146 F CB -1.006 38.059 39.000 0.108 0.000 1.652 146 F HN 0.186 nan 8.300 nan 0.000 0.608 147 S N -0.225 115.500 115.700 0.041 0.000 2.542 147 S HA 0.249 4.718 4.470 -0.001 0.000 0.276 147 S C 0.556 174.962 174.600 -0.324 0.000 1.148 147 S CA -0.520 57.647 58.200 -0.055 0.000 0.886 147 S CB 1.354 64.552 63.200 -0.003 0.000 1.109 147 S HN 0.407 nan 8.310 nan 0.000 0.458 148 Q N 1.036 120.727 119.800 -0.182 0.000 2.170 148 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 148 Q C -0.665 174.967 176.000 -0.613 0.000 0.976 148 Q CA 1.433 57.003 55.803 -0.388 0.000 0.858 148 Q CB 0.077 28.838 28.738 0.039 0.000 0.907 148 Q HN 0.667 nan 8.270 nan 0.000 0.433 149 Y N -1.597 118.626 120.300 -0.128 0.000 2.477 149 Y HA 0.421 4.970 4.550 -0.001 0.000 0.347 149 Y C -0.082 175.863 175.900 0.076 0.000 0.981 149 Y CA -0.715 57.352 58.100 -0.056 0.000 1.033 149 Y CB 2.396 40.855 38.460 -0.001 0.000 1.245 149 Y HN -0.316 nan 8.280 nan 0.000 0.455 150 T N 1.498 116.169 114.554 0.195 0.000 2.865 150 T HA 0.799 5.149 4.350 -0.001 0.000 0.294 150 T C -1.762 173.000 174.700 0.102 0.000 1.119 150 T CA -0.539 61.712 62.100 0.252 0.000 1.007 150 T CB 1.189 70.214 68.868 0.261 0.000 1.225 150 T HN 0.347 nan 8.240 nan 0.000 0.515 151 V N 2.970 122.899 119.914 0.025 0.000 2.680 151 V HA 0.826 4.946 4.120 -0.001 0.000 0.309 151 V C -0.250 175.868 176.094 0.040 0.000 1.052 151 V CA -0.644 61.653 62.300 -0.006 0.000 0.908 151 V CB 1.505 33.273 31.823 -0.091 0.000 1.001 151 V HN 0.880 nan 8.190 nan 0.000 0.431 152 V N -0.336 119.585 119.914 0.010 0.000 3.007 152 V HA 0.654 4.773 4.120 -0.001 0.000 0.311 152 V C -0.635 175.445 176.094 -0.023 0.000 1.120 152 V CA -0.882 61.420 62.300 0.005 0.000 0.980 152 V CB 2.122 33.956 31.823 0.019 0.000 1.033 152 V HN 0.745 nan 8.190 nan 0.000 0.429 153 D N 1.841 122.218 120.400 -0.038 0.000 2.382 153 D HA 0.073 4.712 4.640 -0.001 0.000 0.240 153 D C 0.909 177.200 176.300 -0.016 0.000 1.146 153 D CA 0.451 54.433 54.000 -0.029 0.000 0.897 153 D CB 1.931 42.702 40.800 -0.049 0.000 1.197 153 D HN 0.961 nan 8.370 nan 0.000 0.432 154 E N 1.241 121.445 120.200 0.006 0.000 2.204 154 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 154 E C 1.892 178.483 176.600 -0.015 0.000 0.990 154 E CA 0.681 57.087 56.400 0.009 0.000 0.821 154 E CB -0.037 29.692 29.700 0.049 0.000 0.750 154 E HN 0.594 nan 8.360 nan 0.000 0.477 155 I N -1.930 118.621 120.570 -0.032 0.000 3.444 155 I HA 0.034 4.203 4.170 -0.001 0.000 0.287 155 I C 0.730 176.811 176.117 -0.060 0.000 1.302 155 I CA 0.494 61.765 61.300 -0.049 0.000 1.368 155 I CB 0.353 38.315 38.000 -0.064 0.000 1.048 155 I HN -0.115 nan 8.210 nan 0.000 0.487 156 S N 0.823 116.491 115.700 -0.053 0.000 2.624 156 S HA 0.448 4.917 4.470 -0.001 0.000 0.246 156 S C -0.160 174.411 174.600 -0.048 0.000 1.072 156 S CA -0.323 57.839 58.200 -0.064 0.000 1.045 156 S CB 0.621 63.788 63.200 -0.056 0.000 0.851 156 S HN 0.296 nan 8.310 nan 0.000 0.480 157 V N 1.142 121.034 119.914 -0.037 0.000 2.932 157 V HA 0.854 4.973 4.120 -0.001 0.000 0.307 157 V C -1.628 174.454 176.094 -0.020 0.000 1.147 157 V CA -0.597 61.687 62.300 -0.026 0.000 0.951 157 V CB 1.931 33.746 31.823 -0.013 0.000 1.031 157 V HN 0.320 nan 8.190 nan 0.000 0.426 158 A N 5.275 128.086 122.820 -0.014 0.000 2.355 158 A HA 0.746 5.065 4.320 -0.001 0.000 0.317 158 A C -0.609 176.976 177.584 0.001 0.000 1.094 158 A CA -0.775 51.260 52.037 -0.003 0.000 0.764 158 A CB 1.444 20.447 19.000 0.004 0.000 1.230 158 A HN 0.885 nan 8.150 nan 0.000 0.448 159 K N 2.685 123.087 120.400 0.004 0.000 2.322 159 K HA 0.483 4.802 4.320 -0.001 0.000 0.283 159 K C -0.339 176.267 176.600 0.009 0.000 1.042 159 K CA -0.134 56.156 56.287 0.005 0.000 0.958 159 K CB 0.167 32.670 32.500 0.005 0.000 0.984 159 K HN 0.697 nan 8.250 nan 0.000 0.473 160 I N -0.581 119.994 120.570 0.009 0.000 3.170 160 I HA 0.378 4.547 4.170 -0.001 0.000 0.312 160 I C -0.253 175.871 176.117 0.012 0.000 1.085 160 I CA -1.216 60.092 61.300 0.014 0.000 0.999 160 I CB 1.326 39.337 38.000 0.018 0.000 1.233 160 I HN 0.497 nan 8.210 nan 0.000 0.467 161 D N 2.015 122.424 120.400 0.016 0.000 2.531 161 D HA 0.026 4.665 4.640 -0.001 0.000 0.239 161 D C 1.080 177.386 176.300 0.010 0.000 1.144 161 D CA 0.700 54.707 54.000 0.012 0.000 0.869 161 D CB 1.648 42.456 40.800 0.014 0.000 1.160 161 D HN 0.731 nan 8.370 nan 0.000 0.484 162 A N 3.885 126.708 122.820 0.005 0.000 2.070 162 A HA -0.005 4.314 4.320 -0.001 0.000 0.220 162 A C 1.849 179.435 177.584 0.004 0.000 1.159 162 A CA 1.615 53.654 52.037 0.003 0.000 0.656 162 A CB -0.136 18.864 19.000 0.001 0.000 0.800 162 A HN 0.612 nan 8.150 nan 0.000 0.453 163 A N 0.084 122.907 122.820 0.004 0.000 2.308 163 A HA 0.400 4.719 4.320 -0.001 0.000 0.217 163 A C 1.220 178.814 177.584 0.016 0.000 1.216 163 A CA 0.572 52.611 52.037 0.004 0.000 0.864 163 A CB -0.576 18.420 19.000 -0.007 0.000 0.902 163 A HN 0.695 nan 8.150 nan 0.000 0.499 164 S N 1.139 116.855 115.700 0.028 0.000 2.580 164 S HA 0.441 4.910 4.470 -0.001 0.000 0.274 164 S C -2.774 171.858 174.600 0.053 0.000 1.329 164 S CA -1.288 56.948 58.200 0.059 0.000 1.036 164 S CB 0.556 63.794 63.200 0.064 0.000 0.919 164 S HN 0.185 nan 8.310 nan 0.000 0.515 165 P HA 0.232 nan 4.420 nan 0.000 0.277 165 P C 0.616 177.929 177.300 0.022 0.000 1.354 165 P CA -0.412 62.724 63.100 0.060 0.000 0.891 165 P CB 0.405 32.163 31.700 0.098 0.000 1.058 166 L N 2.499 123.729 121.223 0.011 0.000 2.191 166 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 166 L C 2.274 179.142 176.870 -0.003 0.000 1.103 166 L CA 1.316 56.156 54.840 -0.002 0.000 0.769 166 L CB -0.649 41.410 42.059 0.002 0.000 0.908 166 L HN 0.369 nan 8.230 nan 0.000 0.438 167 E N 0.484 120.688 120.200 0.007 0.000 2.482 167 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 167 E C 1.283 177.870 176.600 -0.020 0.000 1.047 167 E CA 0.700 57.105 56.400 0.010 0.000 0.869 167 E CB 0.058 29.771 29.700 0.021 0.000 0.836 167 E HN 0.470 nan 8.360 nan 0.000 0.520 168 K N 0.754 121.118 120.400 -0.060 0.000 2.286 168 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 168 K C 2.274 178.718 176.600 -0.259 0.000 1.078 168 K CA 1.114 57.309 56.287 -0.153 0.000 0.957 168 K CB -0.127 32.258 32.500 -0.192 0.000 1.018 168 K HN 0.155 nan 8.250 nan 0.000 0.484 169 V N 0.900 120.663 119.914 -0.253 0.000 3.380 169 V HA -0.126 3.993 4.120 -0.001 0.000 0.268 169 V C 2.531 178.563 176.094 -0.105 0.000 1.168 169 V CA 0.982 63.126 62.300 -0.261 0.000 1.156 169 V CB -1.808 29.910 31.823 -0.175 0.000 0.785 169 V HN 0.349 nan 8.190 nan 0.000 0.487 170 C N -0.223 119.045 119.300 -0.054 0.000 2.403 170 C HA -0.092 4.367 4.460 -0.001 0.000 0.282 170 C C 2.390 177.396 174.990 0.026 0.000 1.297 170 C CA 0.723 59.742 59.018 0.000 0.000 1.785 170 C CB -1.899 25.851 27.740 0.016 0.000 1.963 170 C HN 0.572 nan 8.230 nan 0.000 0.507 171 L N 0.499 121.721 121.223 -0.002 0.000 2.275 171 L HA -0.016 4.323 4.340 -0.001 0.000 0.215 171 L C 2.654 179.612 176.870 0.147 0.000 1.119 171 L CA 1.217 56.092 54.840 0.058 0.000 0.790 171 L CB -0.466 41.603 42.059 0.017 0.000 0.919 171 L HN 0.342 nan 8.230 nan 0.000 0.443 172 I N -0.198 120.433 120.570 0.102 0.000 2.756 172 I HA -0.138 4.031 4.170 -0.001 0.000 0.262 172 I C 2.374 178.680 176.117 0.316 0.000 1.225 172 I CA 0.905 62.326 61.300 0.202 0.000 1.472 172 I CB -0.450 37.617 38.000 0.111 0.000 1.094 172 I HN 0.230 nan 8.210 nan 0.000 0.454 173 G N -0.828 108.127 108.800 0.258 0.000 2.534 173 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 173 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 173 G C 1.158 176.364 174.900 0.510 0.000 1.128 173 G CA 0.893 46.164 45.100 0.284 0.000 0.784 173 G HN 0.497 nan 8.290 nan 0.000 0.542 174 C N -2.500 117.104 119.300 0.508 0.000 3.301 174 C HA 0.469 4.928 4.460 -0.001 0.000 0.172 174 C C 2.864 178.120 174.990 0.443 0.000 2.629 174 C CA 1.509 60.922 59.018 0.657 0.000 0.959 174 C CB -0.391 27.608 27.740 0.432 0.000 1.292 174 C HN 0.337 nan 8.230 nan 0.000 0.693 175 G N 0.536 109.498 108.800 0.271 0.000 2.459 175 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 175 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 175 G C 1.362 176.348 174.900 0.143 0.000 1.183 175 G CA 1.533 46.745 45.100 0.187 0.000 0.776 175 G HN 0.631 nan 8.290 nan 0.000 0.552 176 F N 2.149 122.123 119.950 0.040 0.000 2.075 176 F HA -0.072 4.455 4.527 -0.001 0.000 0.297 176 F C 2.928 178.698 175.800 -0.051 0.000 1.113 176 F CA 2.011 59.983 58.000 -0.047 0.000 1.218 176 F CB -0.420 38.494 39.000 -0.144 0.000 0.984 176 F HN 0.154 nan 8.300 nan 0.000 0.472 177 S N -0.241 115.387 115.700 -0.119 0.000 2.382 177 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 177 S C 1.943 176.413 174.600 -0.216 0.000 1.027 177 S CA 1.735 59.785 58.200 -0.250 0.000 0.991 177 S CB -0.768 62.193 63.200 -0.399 0.000 0.823 177 S HN 0.510 nan 8.310 nan 0.000 0.469 178 T N 1.565 116.040 114.554 -0.132 0.000 2.674 178 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 178 T C 2.088 176.723 174.700 -0.109 0.000 1.039 178 T CA 1.450 63.524 62.100 -0.044 0.000 1.150 178 T CB -0.902 68.061 68.868 0.159 0.000 0.864 178 T HN 0.548 nan 8.240 nan 0.000 0.427 179 G N -0.388 108.328 108.800 -0.140 0.000 2.414 179 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 179 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 179 G C 1.421 176.149 174.900 -0.285 0.000 1.188 179 G CA 0.659 45.648 45.100 -0.185 0.000 0.783 179 G HN 0.499 nan 8.290 nan 0.000 0.537 180 Y N 1.841 121.794 120.300 -0.579 0.000 2.145 180 Y HA -0.009 4.541 4.550 -0.000 0.000 0.286 180 Y C 2.844 178.530 175.900 -0.358 0.000 1.145 180 Y CA 1.682 59.434 58.100 -0.580 0.000 1.148 180 Y CB -0.484 37.320 38.460 -1.093 0.000 0.981 180 Y HN 0.139 nan 8.280 nan 0.000 0.507 181 G N -1.411 107.284 108.800 -0.176 0.000 2.432 181 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 181 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 181 G C 1.854 176.503 174.900 -0.418 0.000 1.135 181 G CA 1.026 45.814 45.100 -0.520 0.000 0.767 181 G HN 0.426 nan 8.290 nan 0.000 0.550 182 S N 0.856 116.396 115.700 -0.266 0.000 2.370 182 S HA -0.045 4.424 4.470 -0.001 0.000 0.226 182 S C 2.735 177.328 174.600 -0.012 0.000 1.033 182 S CA 1.303 59.447 58.200 -0.094 0.000 1.011 182 S CB -0.279 62.923 63.200 0.002 0.000 0.852 182 S HN 0.595 nan 8.310 nan 0.000 0.457 183 A N 0.543 123.223 122.820 -0.233 0.000 1.874 183 A HA 0.072 4.391 4.320 -0.001 0.000 0.214 183 A C 2.234 179.658 177.584 -0.266 0.000 1.189 183 A CA 1.186 53.066 52.037 -0.262 0.000 0.615 183 A CB -0.527 18.157 19.000 -0.528 0.000 0.830 183 A HN 0.353 nan 8.150 nan 0.000 0.443 184 V N -0.611 119.077 119.914 -0.377 0.000 2.992 184 V HA 0.001 4.120 4.120 -0.001 0.000 0.250 184 V C 2.253 178.207 176.094 -0.233 0.000 1.090 184 V CA 1.991 64.093 62.300 -0.329 0.000 1.101 184 V CB -0.112 31.459 31.823 -0.419 0.000 0.743 184 V HN 0.646 nan 8.190 nan 0.000 0.468 185 K N -0.702 119.535 120.400 -0.272 0.000 2.329 185 K HA 0.089 4.408 4.320 -0.001 0.000 0.198 185 K C 1.847 178.344 176.600 -0.171 0.000 1.085 185 K CA 0.595 56.737 56.287 -0.240 0.000 0.961 185 K CB 0.740 32.978 32.500 -0.437 0.000 0.971 185 K HN 0.200 nan 8.250 nan 0.000 0.502 186 V N 1.096 120.915 119.914 -0.159 0.000 2.341 186 V HA -0.008 4.112 4.120 -0.001 0.000 0.240 186 V C 2.297 178.382 176.094 -0.016 0.000 1.035 186 V CA 1.845 64.099 62.300 -0.078 0.000 1.033 186 V CB -0.115 31.672 31.823 -0.060 0.000 0.678 186 V HN 0.404 nan 8.190 nan 0.000 0.464 187 A N -0.967 121.864 122.820 0.019 0.000 1.929 187 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 187 A C 1.221 178.785 177.584 -0.033 0.000 1.176 187 A CA 1.109 53.172 52.037 0.044 0.000 0.628 187 A CB -0.358 18.685 19.000 0.073 0.000 0.816 187 A HN 0.609 nan 8.150 nan 0.000 0.444 188 K N -0.840 119.481 120.400 -0.132 0.000 3.244 188 K HA -0.109 4.210 4.320 -0.001 0.000 0.270 188 K C -0.463 175.919 176.600 -0.365 0.000 1.016 188 K CA 0.298 56.487 56.287 -0.163 0.000 0.754 188 K CB -2.251 30.224 32.500 -0.041 0.000 1.326 188 K HN 0.254 nan 8.250 nan 0.000 0.465 189 V N 1.519 121.049 119.914 -0.641 0.000 2.752 189 V HA -0.088 4.031 4.120 -0.001 0.000 0.306 189 V C 1.405 177.241 176.094 -0.431 0.000 1.099 189 V CA 1.075 62.764 62.300 -1.019 0.000 1.240 189 V CB 0.686 32.147 31.823 -0.603 0.000 0.887 189 V HN 0.553 nan 8.190 nan 0.000 0.499 190 T N 3.089 117.523 114.554 -0.200 0.000 2.944 190 T HA 0.361 4.710 4.350 -0.001 0.000 0.284 190 T C -0.229 174.495 174.700 0.040 0.000 1.010 190 T CA -0.835 61.278 62.100 0.021 0.000 1.025 190 T CB 1.431 70.400 68.868 0.167 0.000 1.079 190 T HN 0.565 nan 8.240 nan 0.000 0.516 191 Q N 0.248 120.065 119.800 0.028 0.000 2.300 191 Q HA 0.310 4.649 4.340 -0.001 0.000 0.280 191 Q C 1.447 177.475 176.000 0.046 0.000 1.033 191 Q CA 1.652 57.472 55.803 0.027 0.000 0.903 191 Q CB 0.481 29.230 28.738 0.019 0.000 1.195 191 Q HN 1.303 nan 8.270 nan 0.000 0.386 192 G N 2.730 111.558 108.800 0.046 0.000 2.184 192 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 192 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 192 G C 0.268 175.214 174.900 0.077 0.000 0.975 192 G CA 0.599 45.730 45.100 0.050 0.000 0.642 192 G HN 0.803 nan 8.290 nan 0.000 0.536 193 S N -0.576 115.198 115.700 0.124 0.000 2.608 193 S HA 0.639 5.109 4.470 -0.001 0.000 0.261 193 S C 0.176 174.877 174.600 0.167 0.000 1.314 193 S CA 0.567 58.881 58.200 0.189 0.000 0.992 193 S CB 1.669 65.110 63.200 0.402 0.000 0.935 193 S HN 0.552 nan 8.310 nan 0.000 0.564 194 T N 1.280 115.938 114.554 0.173 0.000 2.771 194 T HA 0.535 4.885 4.350 -0.001 0.000 0.281 194 T C -0.502 174.325 174.700 0.212 0.000 0.982 194 T CA -0.430 61.756 62.100 0.144 0.000 0.978 194 T CB 0.069 68.989 68.868 0.086 0.000 0.930 194 T HN 0.758 nan 8.240 nan 0.000 0.447 195 C N 2.754 122.179 119.300 0.208 0.000 2.561 195 C HA 0.934 5.394 4.460 -0.001 0.000 0.319 195 C C 0.331 175.439 174.990 0.196 0.000 1.198 195 C CA -0.844 58.347 59.018 0.289 0.000 1.665 195 C CB 0.910 28.840 27.740 0.317 0.000 2.258 195 C HN 1.001 nan 8.230 nan 0.000 0.493 196 A N 1.879 124.846 122.820 0.244 0.000 2.343 196 A HA 0.786 5.106 4.320 -0.001 0.000 0.308 196 A C -1.143 176.607 177.584 0.278 0.000 1.092 196 A CA -0.282 51.840 52.037 0.141 0.000 0.751 196 A CB 0.868 19.927 19.000 0.099 0.000 1.203 196 A HN 0.726 nan 8.150 nan 0.000 0.452 197 V N 2.886 122.866 119.914 0.111 0.000 2.378 197 V HA 0.391 4.510 4.120 -0.001 0.000 0.288 197 V C -1.175 174.969 176.094 0.083 0.000 1.016 197 V CA -0.248 62.175 62.300 0.205 0.000 0.840 197 V CB 0.799 32.669 31.823 0.079 0.000 0.994 197 V HN 0.713 nan 8.190 nan 0.000 0.431 198 F N 3.140 123.180 119.950 0.150 0.000 2.371 198 F HA 0.711 5.237 4.527 -0.002 0.000 0.363 198 F C 0.924 176.799 175.800 0.125 0.000 1.122 198 F CA -0.083 57.993 58.000 0.126 0.000 1.129 198 F CB 1.384 40.453 39.000 0.116 0.000 1.173 198 F HN 0.752 nan 8.300 nan 0.000 0.489 199 G N 4.210 113.149 108.800 0.231 0.000 3.445 199 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 199 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 199 G C -0.856 174.129 174.900 0.143 0.000 1.113 199 G CA -1.086 44.126 45.100 0.187 0.000 0.974 199 G HN 0.675 nan 8.290 nan 0.000 0.492 200 L N 2.684 123.986 121.223 0.132 0.000 3.141 200 L HA 0.461 4.800 4.340 -0.001 0.000 0.263 200 L C 1.540 178.468 176.870 0.098 0.000 1.312 200 L CA 0.023 54.933 54.840 0.118 0.000 1.012 200 L CB 0.271 42.425 42.059 0.157 0.000 1.408 200 L HN 0.745 nan 8.230 nan 0.000 0.559 201 G N -0.453 108.401 108.800 0.090 0.000 2.509 201 G HA2 0.339 4.298 3.960 -0.001 0.000 0.269 201 G HA3 0.339 4.298 3.960 -0.001 0.000 0.269 201 G C 1.044 175.986 174.900 0.071 0.000 1.416 201 G CA 0.258 45.402 45.100 0.073 0.000 1.052 201 G HN 0.241 nan 8.290 nan 0.000 0.542 202 G N -1.315 107.525 108.800 0.066 0.000 2.440 202 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 202 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 202 G C 1.613 176.557 174.900 0.073 0.000 1.154 202 G CA 1.495 46.639 45.100 0.073 0.000 0.767 202 G HN 0.410 nan 8.290 nan 0.000 0.552 203 V N 1.323 121.278 119.914 0.069 0.000 2.379 203 V HA 0.017 4.136 4.120 -0.001 0.000 0.245 203 V C 3.101 179.209 176.094 0.023 0.000 1.044 203 V CA 1.765 64.096 62.300 0.052 0.000 1.036 203 V CB -0.914 30.954 31.823 0.074 0.000 0.664 203 V HN 0.424 nan 8.190 nan 0.000 0.453 204 G N -0.027 108.801 108.800 0.047 0.000 2.408 204 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 204 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 204 G C 1.588 176.492 174.900 0.006 0.000 1.150 204 G CA 0.734 45.853 45.100 0.032 0.000 0.776 204 G HN 0.459 nan 8.290 nan 0.000 0.542 205 L N 0.812 122.058 121.223 0.038 0.000 2.083 205 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 205 L C 3.169 180.062 176.870 0.038 0.000 1.083 205 L CA 1.163 56.031 54.840 0.048 0.000 0.752 205 L CB -0.370 41.737 42.059 0.079 0.000 0.899 205 L HN 0.162 nan 8.230 nan 0.000 0.433 206 S N -0.471 115.245 115.700 0.027 0.000 2.368 206 S HA -0.148 4.322 4.470 -0.001 0.000 0.225 206 S C 2.073 176.593 174.600 -0.132 0.000 1.030 206 S CA 1.174 59.358 58.200 -0.026 0.000 0.999 206 S CB -0.266 62.869 63.200 -0.108 0.000 0.844 206 S HN 0.158 nan 8.310 nan 0.000 0.459 207 V N 2.318 122.118 119.914 -0.190 0.000 2.287 207 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 207 V C 2.084 177.976 176.094 -0.336 0.000 1.053 207 V CA 1.676 63.748 62.300 -0.380 0.000 1.027 207 V CB -0.697 30.837 31.823 -0.481 0.000 0.646 207 V HN 0.461 nan 8.190 nan 0.000 0.447 208 I N -0.821 119.641 120.570 -0.180 0.000 2.208 208 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 208 I C 2.539 178.624 176.117 -0.053 0.000 1.097 208 I CA 1.934 63.171 61.300 -0.104 0.000 1.363 208 I CB -0.343 37.638 38.000 -0.032 0.000 1.051 208 I HN 0.295 nan 8.210 nan 0.000 0.413 209 M N 0.227 119.840 119.600 0.022 0.000 2.080 209 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 209 M C 2.392 178.736 176.300 0.075 0.000 1.068 209 M CA 2.219 57.604 55.300 0.142 0.000 1.109 209 M CB -0.936 31.855 32.600 0.319 0.000 1.342 209 M HN 0.385 nan 8.290 nan 0.000 0.405 210 G N -0.615 108.096 108.800 -0.150 0.000 2.418 210 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 210 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 210 G C 1.498 176.176 174.900 -0.369 0.000 1.158 210 G CA 1.004 45.749 45.100 -0.590 0.000 0.771 210 G HN 0.478 nan 8.290 nan 0.000 0.545 211 C N 0.097 119.227 119.300 -0.285 0.000 2.429 211 C HA 0.041 4.500 4.460 -0.001 0.000 0.277 211 C C 2.721 177.650 174.990 -0.102 0.000 1.262 211 C CA 1.203 60.106 59.018 -0.191 0.000 1.733 211 C CB -0.618 27.038 27.740 -0.140 0.000 2.010 211 C HN 0.566 nan 8.230 nan 0.000 0.483 212 K N 1.150 121.518 120.400 -0.053 0.000 2.097 212 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 212 K C 2.045 178.654 176.600 0.014 0.000 1.050 212 K CA 1.498 57.785 56.287 -0.001 0.000 0.938 212 K CB -0.260 32.260 32.500 0.033 0.000 0.718 212 K HN 0.411 nan 8.250 nan 0.000 0.442 213 A N 0.662 123.494 122.820 0.019 0.000 2.015 213 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 213 A C 2.098 179.677 177.584 -0.009 0.000 1.163 213 A CA 1.454 53.523 52.037 0.055 0.000 0.646 213 A CB -0.438 18.654 19.000 0.154 0.000 0.806 213 A HN 0.437 nan 8.150 nan 0.000 0.448 214 A N -1.788 120.983 122.820 -0.082 0.000 2.238 214 A HA 0.413 4.732 4.320 -0.001 0.000 0.208 214 A C 1.692 179.248 177.584 -0.047 0.000 1.177 214 A CA 1.181 53.163 52.037 -0.090 0.000 0.804 214 A CB -0.765 18.132 19.000 -0.172 0.000 0.823 214 A HN 1.816 nan 8.150 nan 0.000 0.482 215 G N -1.905 106.882 108.800 -0.021 0.000 2.131 215 G HA2 0.137 4.096 3.960 -0.001 0.000 0.223 215 G HA3 0.137 4.096 3.960 -0.001 0.000 0.223 215 G C 0.399 175.305 174.900 0.011 0.000 0.990 215 G CA 0.162 45.264 45.100 0.003 0.000 0.671 215 G HN 1.561 nan 8.290 nan 0.000 0.521 216 A N -0.110 122.712 122.820 0.005 0.000 2.531 216 A HA 0.705 5.024 4.320 -0.001 0.000 0.236 216 A C 1.659 179.266 177.584 0.038 0.000 1.062 216 A CA 1.167 53.225 52.037 0.036 0.000 0.760 216 A CB 0.468 19.493 19.000 0.042 0.000 0.995 216 A HN 1.804 nan 8.150 nan 0.000 0.501 217 A N 2.849 125.699 122.820 0.049 0.000 1.984 217 A HA 0.198 4.518 4.320 -0.001 0.000 0.214 217 A C 1.183 178.787 177.584 0.034 0.000 1.173 217 A CA 0.717 52.777 52.037 0.038 0.000 0.673 217 A CB 0.098 19.121 19.000 0.038 0.000 0.830 217 A HN 0.768 nan 8.150 nan 0.000 0.453 218 R N -0.867 119.660 120.500 0.045 0.000 2.575 218 R HA 0.684 5.023 4.340 -0.001 0.000 0.293 218 R C -1.805 174.522 176.300 0.045 0.000 0.983 218 R CA -0.293 55.828 56.100 0.035 0.000 0.887 218 R CB 1.812 32.132 30.300 0.033 0.000 1.184 218 R HN 0.223 nan 8.270 nan 0.000 0.445 219 I N 4.678 125.261 120.570 0.022 0.000 2.503 219 I HA 0.343 4.512 4.170 -0.001 0.000 0.282 219 I C -0.589 175.518 176.117 -0.017 0.000 1.059 219 I CA -0.442 60.870 61.300 0.020 0.000 1.081 219 I CB 1.819 39.824 38.000 0.008 0.000 1.210 219 I HN 0.439 nan 8.210 nan 0.000 0.450 220 I N 5.458 126.013 120.570 -0.025 0.000 2.307 220 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 220 I C 0.881 176.919 176.117 -0.131 0.000 1.021 220 I CA -0.262 60.984 61.300 -0.089 0.000 1.224 220 I CB 1.323 39.265 38.000 -0.096 0.000 1.376 220 I HN 0.592 nan 8.210 nan 0.000 0.470 221 G N 5.698 114.397 108.800 -0.169 0.000 2.372 221 G HA2 0.540 4.500 3.960 -0.001 0.000 0.283 221 G HA3 0.540 4.500 3.960 -0.001 0.000 0.283 221 G C -0.642 174.113 174.900 -0.241 0.000 1.177 221 G CA -0.263 44.738 45.100 -0.165 0.000 0.842 221 G HN 0.362 nan 8.290 nan 0.000 0.503 222 V N 3.088 122.878 119.914 -0.207 0.000 2.407 222 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 222 V C -0.813 175.324 176.094 0.071 0.000 1.018 222 V CA -0.717 61.467 62.300 -0.194 0.000 0.842 222 V CB 1.543 32.993 31.823 -0.621 0.000 0.996 222 V HN 0.796 nan 8.190 nan 0.000 0.426 223 D N 2.686 123.261 120.400 0.292 0.000 2.655 223 D HA 0.387 5.026 4.640 -0.001 0.000 0.229 223 D C 0.557 176.998 176.300 0.235 0.000 1.229 223 D CA -0.515 53.653 54.000 0.280 0.000 0.807 223 D CB 2.663 43.648 40.800 0.308 0.000 1.514 223 D HN 0.491 nan 8.370 nan 0.000 0.444 224 I N -0.582 120.070 120.570 0.137 0.000 3.684 224 I HA 0.242 4.411 4.170 -0.001 0.000 0.304 224 I C 0.418 176.528 176.117 -0.011 0.000 1.278 224 I CA 0.009 61.360 61.300 0.086 0.000 1.272 224 I CB -0.067 37.984 38.000 0.086 0.000 1.029 224 I HN -0.053 nan 8.210 nan 0.000 0.458 225 N N 2.964 121.621 118.700 -0.071 0.000 2.558 225 N HA 0.125 4.864 4.740 -0.001 0.000 0.242 225 N C 0.862 176.099 175.510 -0.455 0.000 0.979 225 N CA -0.475 52.472 53.050 -0.171 0.000 0.931 225 N CB 1.141 39.576 38.487 -0.086 0.000 1.122 225 N HN 0.382 nan 8.380 nan 0.000 0.508 226 K N 1.588 121.616 120.400 -0.620 0.000 2.362 226 K HA -0.048 4.272 4.320 -0.001 0.000 0.200 226 K C -0.047 176.112 176.600 -0.735 0.000 1.046 226 K CA 0.932 56.499 56.287 -1.200 0.000 0.952 226 K CB 0.263 32.397 32.500 -0.611 0.000 0.753 226 K HN 0.221 nan 8.250 nan 0.000 0.466 227 D N 1.513 121.700 120.400 -0.356 0.000 2.310 227 D HA -0.082 4.557 4.640 -0.001 0.000 0.212 227 D C 1.230 177.456 176.300 -0.123 0.000 0.965 227 D CA 0.766 54.661 54.000 -0.174 0.000 0.879 227 D CB 0.128 40.871 40.800 -0.095 0.000 0.921 227 D HN 0.199 nan 8.370 nan 0.000 0.510 228 K N 0.054 120.352 120.400 -0.171 0.000 2.432 228 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 228 K C 1.498 178.200 176.600 0.170 0.000 1.038 228 K CA 0.084 56.372 56.287 0.002 0.000 0.986 228 K CB -0.156 32.367 32.500 0.039 0.000 0.782 228 K HN 0.189 nan 8.250 nan 0.000 0.485 229 F N 1.093 121.057 119.950 0.024 0.000 2.259 229 F HA 0.023 4.549 4.527 -0.001 0.000 0.298 229 F C 2.366 178.178 175.800 0.020 0.000 1.088 229 F CA 0.121 58.133 58.000 0.020 0.000 1.358 229 F CB -1.256 37.755 39.000 0.018 0.000 1.040 229 F HN -0.039 nan 8.300 nan 0.000 0.505 230 A N 0.118 123.057 122.820 0.199 0.000 1.877 230 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 230 A C 2.244 179.887 177.584 0.098 0.000 1.186 230 A CA 2.058 54.169 52.037 0.123 0.000 0.620 230 A CB -0.640 18.408 19.000 0.079 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 K N 0.162 120.618 120.400 0.094 0.000 2.148 231 K HA 0.109 4.428 4.320 -0.001 0.000 0.204 231 K C 1.912 178.563 176.600 0.085 0.000 1.050 231 K CA 1.479 57.813 56.287 0.079 0.000 0.942 231 K CB -0.536 32.007 32.500 0.071 0.000 0.724 231 K HN 0.307 nan 8.250 nan 0.000 0.446 232 A N 0.895 123.779 122.820 0.108 0.000 1.902 232 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 232 A C 1.925 179.544 177.584 0.058 0.000 1.181 232 A CA 1.752 53.841 52.037 0.086 0.000 0.623 232 A CB -0.402 18.663 19.000 0.109 0.000 0.818 232 A HN 0.356 nan 8.150 nan 0.000 0.443 233 K N -0.407 120.029 120.400 0.060 0.000 2.155 233 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 233 K C 1.880 178.506 176.600 0.042 0.000 1.052 233 K CA 1.343 57.653 56.287 0.038 0.000 0.948 233 K CB -0.130 32.393 32.500 0.038 0.000 0.728 233 K HN 0.608 nan 8.250 nan 0.000 0.448 234 E N 0.427 120.658 120.200 0.052 0.000 2.118 234 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 234 E C 1.658 178.291 176.600 0.055 0.000 0.992 234 E CA 1.543 57.972 56.400 0.050 0.000 0.804 234 E CB 0.060 29.791 29.700 0.051 0.000 0.741 234 E HN 0.225 nan 8.360 nan 0.000 0.458 235 V N -3.849 116.102 119.914 0.061 0.000 3.596 235 V HA 0.460 4.579 4.120 -0.001 0.000 0.289 235 V C 1.079 177.209 176.094 0.061 0.000 1.336 235 V CA 0.568 62.912 62.300 0.073 0.000 1.137 235 V CB 0.371 32.248 31.823 0.090 0.000 0.966 235 V HN 0.280 nan 8.190 nan 0.000 0.428 236 G N -0.513 108.313 108.800 0.043 0.000 2.672 236 G HA2 0.085 4.045 3.960 -0.001 0.000 0.197 236 G HA3 0.085 4.045 3.960 -0.001 0.000 0.197 236 G C 0.447 175.355 174.900 0.014 0.000 0.995 236 G CA -0.033 45.085 45.100 0.031 0.000 0.754 236 G HN 1.374 nan 8.290 nan 0.000 0.505 237 A N 1.296 124.121 122.820 0.007 0.000 2.524 237 A HA 0.536 4.855 4.320 -0.001 0.000 0.250 237 A C 1.641 179.214 177.584 -0.019 0.000 1.078 237 A CA 1.663 53.691 52.037 -0.016 0.000 0.761 237 A CB 0.198 19.177 19.000 -0.036 0.000 1.012 237 A HN 1.279 nan 8.150 nan 0.000 0.500 238 T N 0.035 114.574 114.554 -0.024 0.000 3.067 238 T HA 0.254 4.604 4.350 -0.001 0.000 0.257 238 T C 0.336 175.011 174.700 -0.041 0.000 1.105 238 T CA 0.994 63.081 62.100 -0.020 0.000 1.104 238 T CB -0.116 68.747 68.868 -0.008 0.000 0.925 238 T HN 0.725 nan 8.240 nan 0.000 0.498 239 E N -1.051 119.104 120.200 -0.075 0.000 2.412 239 E HA 0.648 4.997 4.350 -0.001 0.000 0.279 239 E C -1.752 174.718 176.600 -0.217 0.000 0.984 239 E CA -0.857 55.475 56.400 -0.114 0.000 0.788 239 E CB 2.220 31.866 29.700 -0.089 0.000 1.277 239 E HN 0.155 nan 8.360 nan 0.000 0.455 240 C N 1.276 120.367 119.300 -0.348 0.000 2.698 240 C HA 0.788 5.247 4.460 -0.001 0.000 0.309 240 C C -0.992 173.613 174.990 -0.642 0.000 1.186 240 C CA -0.695 57.912 59.018 -0.686 0.000 1.474 240 C CB 1.192 28.093 27.740 -1.399 0.000 2.020 240 C HN 0.566 nan 8.230 nan 0.000 0.474 241 V N 1.287 120.906 119.914 -0.493 0.000 2.709 241 V HA 0.698 4.817 4.120 -0.001 0.000 0.308 241 V C -0.866 175.323 176.094 0.159 0.000 1.062 241 V CA -0.417 61.831 62.300 -0.086 0.000 0.901 241 V CB 1.885 33.708 31.823 -0.000 0.000 1.003 241 V HN 0.824 nan 8.190 nan 0.000 0.425 242 N N 4.777 123.715 118.700 0.397 0.000 2.444 242 N HA 0.549 5.289 4.740 -0.001 0.000 0.262 242 N C -1.928 173.801 175.510 0.365 0.000 0.974 242 N CA -2.396 50.897 53.050 0.404 0.000 0.933 242 N CB 2.199 40.897 38.487 0.352 0.000 1.137 242 N HN 0.394 nan 8.380 nan 0.000 0.498 243 P HA -0.118 nan 4.420 nan 0.000 0.219 243 P C 0.667 178.128 177.300 0.268 0.000 1.146 243 P CA 1.312 64.579 63.100 0.278 0.000 0.808 243 P CB 0.360 32.169 31.700 0.182 0.000 0.779 244 Q N -0.855 119.057 119.800 0.187 0.000 2.364 244 Q HA -0.125 4.215 4.340 -0.001 0.000 0.207 244 Q C 1.171 177.218 176.000 0.079 0.000 0.970 244 Q CA 0.861 56.735 55.803 0.118 0.000 0.888 244 Q CB -0.405 28.379 28.738 0.077 0.000 0.951 244 Q HN 0.309 nan 8.270 nan 0.000 0.469 245 D N -0.699 119.732 120.400 0.052 0.000 2.317 245 D HA -0.039 4.600 4.640 -0.001 0.000 0.211 245 D C -0.340 175.793 176.300 -0.280 0.000 0.966 245 D CA 0.787 54.691 54.000 -0.159 0.000 0.876 245 D CB 0.190 40.790 40.800 -0.333 0.000 0.927 245 D HN 0.170 nan 8.370 nan 0.000 0.519 246 Y N 0.033 120.356 120.300 0.038 0.000 2.457 246 Y HA 0.300 4.850 4.550 -0.001 0.000 0.333 246 Y C 1.384 177.300 175.900 0.027 0.000 1.119 246 Y CA -0.695 57.423 58.100 0.030 0.000 1.143 246 Y CB 1.404 39.882 38.460 0.030 0.000 1.230 246 Y HN -0.400 nan 8.280 nan 0.000 0.469 247 K N 1.576 122.081 120.400 0.176 0.000 2.437 247 K HA 0.098 4.418 4.320 -0.001 0.000 0.198 247 K C -0.427 176.235 176.600 0.103 0.000 1.024 247 K CA 0.046 56.398 56.287 0.108 0.000 1.148 247 K CB 0.116 32.657 32.500 0.068 0.000 0.860 247 K HN 0.532 nan 8.250 nan 0.000 0.515 248 K N -0.035 120.442 120.400 0.128 0.000 2.480 248 K HA 0.460 4.779 4.320 -0.001 0.000 0.258 248 K C -3.133 173.497 176.600 0.049 0.000 0.990 248 K CA -2.313 54.016 56.287 0.070 0.000 0.857 248 K CB 1.068 33.596 32.500 0.047 0.000 1.384 248 K HN -0.344 nan 8.250 nan 0.000 0.446 249 P HA 0.014 nan 4.420 nan 0.000 0.265 249 P C 0.324 177.604 177.300 -0.033 0.000 1.193 249 P CA -0.312 62.793 63.100 0.008 0.000 0.765 249 P CB 0.359 32.060 31.700 0.001 0.000 0.823 250 I N 3.007 123.566 120.570 -0.018 0.000 2.493 250 I HA -0.252 3.918 4.170 -0.001 0.000 0.254 250 I C 2.234 178.328 176.117 -0.037 0.000 1.160 250 I CA 1.410 62.662 61.300 -0.080 0.000 1.445 250 I CB -0.582 37.423 38.000 0.009 0.000 1.086 250 I HN 0.439 nan 8.210 nan 0.000 0.433 251 Q N -0.125 119.686 119.800 0.018 0.000 2.124 251 Q HA -0.292 4.047 4.340 -0.001 0.000 0.202 251 Q C 2.069 178.045 176.000 -0.039 0.000 0.977 251 Q CA 1.987 57.796 55.803 0.011 0.000 0.850 251 Q CB -0.822 27.907 28.738 -0.014 0.000 0.901 251 Q HN 0.676 nan 8.270 nan 0.000 0.429 252 E N 0.757 120.924 120.200 -0.055 0.000 2.051 252 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 252 E C 2.074 178.622 176.600 -0.088 0.000 0.991 252 E CA 1.471 57.833 56.400 -0.064 0.000 0.799 252 E CB 0.098 29.767 29.700 -0.051 0.000 0.748 252 E HN 0.300 nan 8.360 nan 0.000 0.449 253 V N 1.292 121.118 119.914 -0.147 0.000 2.287 253 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 253 V C 2.453 178.453 176.094 -0.157 0.000 1.053 253 V CA 1.664 63.832 62.300 -0.221 0.000 1.027 253 V CB -0.458 31.054 31.823 -0.518 0.000 0.646 253 V HN 0.339 nan 8.190 nan 0.000 0.447 254 L N -0.607 120.541 121.223 -0.126 0.000 2.156 254 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 254 L C 2.602 179.438 176.870 -0.057 0.000 1.095 254 L CA 1.617 56.407 54.840 -0.083 0.000 0.770 254 L CB -0.799 41.237 42.059 -0.038 0.000 0.914 254 L HN 0.342 nan 8.230 nan 0.000 0.439 255 T N -0.820 113.700 114.554 -0.057 0.000 2.777 255 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 255 T C 1.724 176.394 174.700 -0.050 0.000 1.040 255 T CA 1.652 63.718 62.100 -0.057 0.000 1.141 255 T CB -0.062 68.768 68.868 -0.064 0.000 0.868 255 T HN 0.371 nan 8.240 nan 0.000 0.444 256 E N 1.351 121.521 120.200 -0.050 0.000 2.072 256 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 256 E C 2.118 178.700 176.600 -0.030 0.000 0.985 256 E CA 1.205 57.583 56.400 -0.037 0.000 0.801 256 E CB -0.438 29.243 29.700 -0.031 0.000 0.750 256 E HN 0.433 nan 8.360 nan 0.000 0.452 257 M N 0.637 120.213 119.600 -0.040 0.000 2.202 257 M HA -0.115 4.365 4.480 -0.001 0.000 0.262 257 M C 1.728 178.016 176.300 -0.020 0.000 1.063 257 M CA 1.833 57.115 55.300 -0.029 0.000 1.097 257 M CB -0.171 32.402 32.600 -0.045 0.000 1.382 257 M HN 0.231 nan 8.290 nan 0.000 0.413 258 S N -1.085 114.602 115.700 -0.023 0.000 2.582 258 S HA 0.157 4.626 4.470 -0.001 0.000 0.234 258 S C 0.274 174.868 174.600 -0.011 0.000 0.961 258 S CA -0.514 57.679 58.200 -0.012 0.000 0.953 258 S CB -0.273 62.919 63.200 -0.015 0.000 0.800 258 S HN 0.477 nan 8.310 nan 0.000 0.471 259 N N 1.495 120.186 118.700 -0.014 0.000 2.727 259 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 259 N C 0.729 176.228 175.510 -0.019 0.000 1.048 259 N CA 1.209 54.253 53.050 -0.011 0.000 0.714 259 N CB -1.718 36.770 38.487 0.001 0.000 0.959 259 N HN 1.130 nan 8.380 nan 0.000 0.544 260 G N -2.298 106.480 108.800 -0.037 0.000 2.159 260 G HA2 0.388 4.347 3.960 -0.001 0.000 0.170 260 G HA3 0.388 4.347 3.960 -0.001 0.000 0.170 260 G C 0.315 175.158 174.900 -0.096 0.000 1.007 260 G CA 0.414 45.477 45.100 -0.061 0.000 0.672 260 G HN 1.520 nan 8.290 nan 0.000 0.507 261 G N -1.847 106.904 108.800 -0.082 0.000 2.627 261 G HA2 0.499 4.458 3.960 -0.001 0.000 0.680 261 G HA3 0.499 4.458 3.960 -0.001 0.000 0.680 261 G C 0.013 174.861 174.900 -0.087 0.000 1.341 261 G CA 0.126 45.159 45.100 -0.111 0.000 0.835 261 G HN 1.913 nan 8.290 nan 0.000 0.643 262 V N -0.489 119.385 119.914 -0.067 0.000 3.083 262 V HA 0.596 4.715 4.120 -0.001 0.000 0.306 262 V C 1.134 177.181 176.094 -0.080 0.000 1.077 262 V CA 0.610 62.894 62.300 -0.026 0.000 1.073 262 V CB 1.500 33.339 31.823 0.026 0.000 1.081 262 V HN 0.710 nan 8.190 nan 0.000 0.474 263 D N 0.681 121.047 120.400 -0.057 0.000 2.123 263 D HA 0.071 4.710 4.640 -0.001 0.000 0.200 263 D C -0.050 175.823 176.300 -0.711 0.000 0.976 263 D CA 1.927 55.742 54.000 -0.309 0.000 0.831 263 D CB 0.095 40.748 40.800 -0.244 0.000 0.974 263 D HN 0.561 nan 8.370 nan 0.000 0.469 264 F N -0.048 119.913 119.950 0.019 0.000 2.561 264 F HA 0.255 4.781 4.527 -0.001 0.000 0.313 264 F C 0.030 175.761 175.800 -0.115 0.000 1.126 264 F CA -0.983 56.964 58.000 -0.090 0.000 0.918 264 F CB 2.139 41.132 39.000 -0.013 0.000 1.199 264 F HN -0.311 nan 8.300 nan 0.000 0.444 265 S N 1.616 117.220 115.700 -0.159 0.000 2.570 265 S HA 0.878 5.348 4.470 -0.001 0.000 0.286 265 S C -1.434 172.933 174.600 -0.389 0.000 1.099 265 S CA -0.708 57.467 58.200 -0.042 0.000 0.913 265 S CB 1.787 65.039 63.200 0.086 0.000 1.085 265 S HN 0.329 nan 8.310 nan 0.000 0.480 266 F N 0.605 120.702 119.950 0.246 0.000 2.539 266 F HA 0.503 5.030 4.527 -0.001 0.000 0.318 266 F C 0.206 176.141 175.800 0.225 0.000 1.135 266 F CA -0.636 57.480 58.000 0.192 0.000 0.915 266 F CB 1.928 41.014 39.000 0.143 0.000 1.176 266 F HN 0.604 nan 8.300 nan 0.000 0.440 267 E N 2.889 123.246 120.200 0.261 0.000 2.115 267 E HA 0.433 4.783 4.350 -0.001 0.000 0.282 267 E C -0.873 175.855 176.600 0.213 0.000 0.987 267 E CA -0.151 56.360 56.400 0.185 0.000 0.797 267 E CB 1.636 31.370 29.700 0.057 0.000 1.086 267 E HN 0.515 nan 8.360 nan 0.000 0.397 268 V N 6.646 126.704 119.914 0.239 0.000 2.711 268 V HA 0.230 4.350 4.120 -0.001 0.000 0.335 268 V C 0.730 176.929 176.094 0.174 0.000 1.235 268 V CA -0.070 62.343 62.300 0.189 0.000 1.250 268 V CB -0.344 31.584 31.823 0.174 0.000 1.469 268 V HN 0.621 nan 8.190 nan 0.000 0.646 269 I N 0.456 121.127 120.570 0.169 0.000 3.623 269 I HA 0.578 4.747 4.170 -0.001 0.000 0.253 269 I C 1.550 177.762 176.117 0.159 0.000 1.144 269 I CA 0.750 62.148 61.300 0.163 0.000 1.461 269 I CB 0.667 38.767 38.000 0.166 0.000 1.575 269 I HN 0.449 nan 8.210 nan 0.000 0.445 270 G N 2.426 111.296 108.800 0.117 0.000 2.337 270 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.134 270 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.134 270 G C -0.271 174.649 174.900 0.033 0.000 1.052 270 G CA -0.676 44.469 45.100 0.075 0.000 0.737 270 G HN 0.205 nan 8.290 nan 0.000 0.485 271 R N -0.520 120.005 120.500 0.041 0.000 2.621 271 R HA 0.610 4.949 4.340 -0.001 0.000 0.292 271 R C 1.586 177.896 176.300 0.017 0.000 0.969 271 R CA -0.998 55.118 56.100 0.027 0.000 0.887 271 R CB 1.367 31.694 30.300 0.045 0.000 1.180 271 R HN 0.087 nan 8.270 nan 0.000 0.450 272 L N 1.793 123.022 121.223 0.011 0.000 2.042 272 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 272 L C 2.070 178.953 176.870 0.022 0.000 1.076 272 L CA 1.679 56.530 54.840 0.019 0.000 0.749 272 L CB -0.446 41.621 42.059 0.014 0.000 0.893 272 L HN 0.797 nan 8.230 nan 0.000 0.432 273 D N -0.437 119.971 120.400 0.013 0.000 2.178 273 D HA -0.182 4.457 4.640 -0.001 0.000 0.202 273 D C 1.794 178.076 176.300 -0.030 0.000 0.974 273 D CA 1.974 55.974 54.000 0.001 0.000 0.841 273 D CB -0.386 40.421 40.800 0.013 0.000 0.953 273 D HN 0.417 nan 8.370 nan 0.000 0.478 274 T N -1.465 113.069 114.554 -0.035 0.000 2.985 274 T HA 0.034 4.383 4.350 -0.001 0.000 0.266 274 T C 2.304 176.875 174.700 -0.214 0.000 1.076 274 T CA 0.397 62.416 62.100 -0.135 0.000 1.135 274 T CB -0.290 68.555 68.868 -0.039 0.000 0.890 274 T HN 0.062 nan 8.240 nan 0.000 0.480 275 M N 1.031 120.596 119.600 -0.059 0.000 2.086 275 M HA -0.038 4.441 4.480 -0.001 0.000 0.261 275 M C 2.432 178.755 176.300 0.038 0.000 1.067 275 M CA 1.350 56.683 55.300 0.055 0.000 1.116 275 M CB -0.565 32.131 32.600 0.161 0.000 1.348 275 M HN 0.130 nan 8.290 nan 0.000 0.407 276 V N -0.405 119.509 119.914 -0.000 0.000 2.453 276 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 276 V C 2.292 178.261 176.094 -0.209 0.000 1.048 276 V CA 2.014 64.248 62.300 -0.111 0.000 1.049 276 V CB -1.038 30.752 31.823 -0.056 0.000 0.672 276 V HN 0.493 nan 8.190 nan 0.000 0.457 277 T N 0.623 115.054 114.554 -0.204 0.000 2.746 277 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 277 T C 2.075 176.567 174.700 -0.347 0.000 1.039 277 T CA 1.751 63.715 62.100 -0.226 0.000 1.142 277 T CB -0.383 68.378 68.868 -0.178 0.000 0.866 277 T HN 0.573 nan 8.240 nan 0.000 0.444 278 A N 1.036 123.498 122.820 -0.597 0.000 1.930 278 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 278 A C 2.223 179.626 177.584 -0.301 0.000 1.175 278 A CA 1.197 52.884 52.037 -0.584 0.000 0.627 278 A CB -0.714 17.923 19.000 -0.605 0.000 0.815 278 A HN 0.424 nan 8.150 nan 0.000 0.443 279 L N -0.019 120.980 121.223 -0.373 0.000 2.056 279 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 279 L C 2.445 179.077 176.870 -0.398 0.000 1.078 279 L CA 2.606 57.117 54.840 -0.547 0.000 0.749 279 L CB -0.652 40.761 42.059 -1.075 0.000 0.901 279 L HN 0.269 nan 8.230 nan 0.000 0.433 280 S N -0.861 114.644 115.700 -0.326 0.000 2.382 280 S HA -0.224 4.246 4.470 -0.001 0.000 0.228 280 S C 2.085 176.582 174.600 -0.172 0.000 1.027 280 S CA 1.345 59.404 58.200 -0.234 0.000 0.991 280 S CB -1.016 62.075 63.200 -0.182 0.000 0.823 280 S HN 0.826 nan 8.310 nan 0.000 0.469 281 C N 2.147 121.375 119.300 -0.120 0.000 2.491 281 C HA 0.272 4.731 4.460 -0.001 0.000 0.277 281 C C 1.513 176.454 174.990 -0.082 0.000 1.455 281 C CA -1.308 57.677 59.018 -0.054 0.000 1.758 281 C CB -2.512 25.272 27.740 0.074 0.000 1.745 281 C HN 0.672 nan 8.230 nan 0.000 0.558 282 C N 0.579 119.794 119.300 -0.142 0.000 2.459 282 C HA 0.442 4.901 4.460 -0.001 0.000 0.374 282 C C 0.548 175.392 174.990 -0.243 0.000 1.241 282 C CA -0.683 58.228 59.018 -0.179 0.000 2.352 282 C CB 0.198 27.815 27.740 -0.205 0.000 2.490 282 C HN 0.658 nan 8.230 nan 0.000 0.583 283 Q N 1.850 121.463 119.800 -0.312 0.000 2.286 283 Q HA -0.011 4.328 4.340 -0.001 0.000 0.290 283 Q C 1.406 177.131 176.000 -0.457 0.000 1.049 283 Q CA 0.962 56.493 55.803 -0.453 0.000 0.923 283 Q CB 0.710 28.974 28.738 -0.790 0.000 1.183 283 Q HN 1.022 nan 8.270 nan 0.000 0.383 284 E N 2.890 122.880 120.200 -0.350 0.000 2.338 284 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 284 E C 0.901 177.350 176.600 -0.250 0.000 1.007 284 E CA 1.114 57.356 56.400 -0.264 0.000 0.849 284 E CB 0.065 29.650 29.700 -0.191 0.000 0.774 284 E HN 0.560 nan 8.360 nan 0.000 0.506 285 A N 0.549 123.172 122.820 -0.328 0.000 2.014 285 A HA 0.079 4.398 4.320 -0.001 0.000 0.210 285 A C 1.188 178.713 177.584 -0.098 0.000 1.188 285 A CA 0.493 52.422 52.037 -0.181 0.000 0.731 285 A CB -0.166 18.775 19.000 -0.098 0.000 0.858 285 A HN 0.508 nan 8.150 nan 0.000 0.464 286 Y N -2.984 117.251 120.300 -0.108 0.000 2.666 286 Y HA 0.529 5.078 4.550 -0.001 0.000 0.260 286 Y C 0.798 176.584 175.900 -0.190 0.000 1.089 286 Y CA -1.142 56.884 58.100 -0.124 0.000 1.246 286 Y CB -0.849 37.545 38.460 -0.111 0.000 1.353 286 Y HN 0.091 nan 8.280 nan 0.000 0.558 287 G N 1.315 109.957 108.800 -0.263 0.000 2.636 287 G HA2 0.451 4.410 3.960 -0.001 0.000 0.246 287 G HA3 0.451 4.410 3.960 -0.001 0.000 0.246 287 G C -1.025 173.748 174.900 -0.212 0.000 1.216 287 G CA -0.124 44.816 45.100 -0.267 0.000 0.854 287 G HN 0.099 nan 8.290 nan 0.000 0.572 288 V N 0.060 119.813 119.914 -0.267 0.000 2.638 288 V HA 0.606 4.725 4.120 -0.001 0.000 0.306 288 V C -0.103 175.913 176.094 -0.130 0.000 1.052 288 V CA -0.721 61.501 62.300 -0.130 0.000 0.885 288 V CB 1.887 33.703 31.823 -0.012 0.000 0.999 288 V HN 0.820 nan 8.190 nan 0.000 0.424 289 S N 3.414 119.071 115.700 -0.070 0.000 2.532 289 S HA 0.793 5.263 4.470 -0.001 0.000 0.299 289 S C -1.049 173.593 174.600 0.069 0.000 1.105 289 S CA -0.432 57.725 58.200 -0.073 0.000 1.018 289 S CB 1.619 64.761 63.200 -0.096 0.000 1.021 289 S HN 0.484 nan 8.310 nan 0.000 0.483 290 V N 6.263 126.116 119.914 -0.102 0.000 2.417 290 V HA 0.497 4.616 4.120 -0.001 0.000 0.291 290 V C -0.142 175.997 176.094 0.076 0.000 1.024 290 V CA -0.704 61.593 62.300 -0.004 0.000 0.861 290 V CB 1.505 33.309 31.823 -0.033 0.000 0.985 290 V HN 0.828 nan 8.190 nan 0.000 0.436 291 I N 4.641 125.231 120.570 0.034 0.000 2.371 291 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 291 I C 0.626 176.764 176.117 0.035 0.000 1.028 291 I CA 0.127 61.440 61.300 0.022 0.000 1.345 291 I CB 1.543 39.479 38.000 -0.108 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.501 292 V N 4.800 124.766 119.914 0.086 0.000 3.251 292 V HA 0.172 4.291 4.120 -0.001 0.000 0.239 292 V C 1.141 177.288 176.094 0.089 0.000 1.332 292 V CA 0.171 62.527 62.300 0.094 0.000 1.224 292 V CB 0.478 32.383 31.823 0.135 0.000 1.004 292 V HN 0.849 nan 8.190 nan 0.000 0.464 293 G N 0.811 109.670 108.800 0.099 0.000 2.491 293 G HA2 0.377 4.336 3.960 -0.001 0.000 0.242 293 G HA3 0.377 4.336 3.960 -0.001 0.000 0.242 293 G C -0.472 174.471 174.900 0.072 0.000 1.266 293 G CA 0.044 45.209 45.100 0.109 0.000 0.844 293 G HN 0.099 nan 8.290 nan 0.000 0.571 294 V N 5.232 125.209 119.914 0.106 0.000 2.385 294 V HA 0.270 4.390 4.120 -0.001 0.000 0.269 294 V C -1.380 174.670 176.094 -0.073 0.000 1.043 294 V CA -1.104 61.215 62.300 0.032 0.000 0.906 294 V CB 1.255 33.141 31.823 0.106 0.000 0.995 294 V HN 0.701 nan 8.190 nan 0.000 0.467 295 P HA 0.402 nan 4.420 nan 0.000 0.278 295 P C -2.861 174.358 177.300 -0.136 0.000 1.266 295 P CA -2.327 60.714 63.100 -0.097 0.000 0.807 295 P CB 0.199 31.862 31.700 -0.061 0.000 1.094 296 P HA 0.065 nan 4.420 nan 0.000 0.264 296 P C -0.303 176.956 177.300 -0.068 0.000 1.193 296 P CA 0.425 63.465 63.100 -0.101 0.000 0.763 296 P CB -0.257 31.404 31.700 -0.064 0.000 0.810 297 D N 2.405 122.771 120.400 -0.057 0.000 2.658 297 D HA -0.047 4.593 4.640 -0.001 0.000 0.230 297 D C 0.183 176.467 176.300 -0.027 0.000 1.118 297 D CA 1.410 55.389 54.000 -0.034 0.000 0.848 297 D CB -0.075 40.713 40.800 -0.021 0.000 1.160 297 D HN 0.300 nan 8.370 nan 0.000 0.497 298 S N 0.517 116.202 115.700 -0.024 0.000 3.228 298 S HA -0.243 4.226 4.470 -0.001 0.000 0.282 298 S C -0.160 174.427 174.600 -0.020 0.000 1.286 298 S CA 0.620 58.809 58.200 -0.019 0.000 1.066 298 S CB -1.269 61.924 63.200 -0.013 0.000 1.277 298 S HN 0.743 nan 8.310 nan 0.000 0.661 299 Q N 0.876 120.660 119.800 -0.025 0.000 2.241 299 Q HA 0.439 4.778 4.340 -0.001 0.000 0.254 299 Q C -0.026 175.961 176.000 -0.022 0.000 0.917 299 Q CA -0.298 55.492 55.803 -0.021 0.000 0.919 299 Q CB 0.890 29.615 28.738 -0.021 0.000 1.237 299 Q HN 0.423 nan 8.270 nan 0.000 0.434 300 N N 1.676 120.367 118.700 -0.015 0.000 2.487 300 N HA 0.343 5.082 4.740 -0.001 0.000 0.292 300 N C -0.847 174.663 175.510 0.000 0.000 1.108 300 N CA -0.572 52.471 53.050 -0.012 0.000 0.956 300 N CB 0.931 39.414 38.487 -0.008 0.000 1.176 300 N HN 0.292 nan 8.380 nan 0.000 0.484 301 L N -0.564 120.665 121.223 0.011 0.000 2.416 301 L HA 0.629 4.969 4.340 -0.001 0.000 0.262 301 L C 0.306 177.204 176.870 0.046 0.000 1.093 301 L CA -0.445 54.417 54.840 0.037 0.000 0.801 301 L CB 1.111 43.216 42.059 0.077 0.000 1.191 301 L HN 0.294 nan 8.230 nan 0.000 0.459 302 S N 1.824 117.551 115.700 0.045 0.000 2.473 302 S HA 0.910 5.380 4.470 -0.001 0.000 0.307 302 S C -0.603 174.020 174.600 0.039 0.000 1.094 302 S CA -0.649 57.573 58.200 0.036 0.000 1.070 302 S CB 0.704 63.914 63.200 0.017 0.000 1.019 302 S HN 0.840 nan 8.310 nan 0.000 0.480 303 M N 2.943 122.566 119.600 0.038 0.000 2.578 303 M HA 0.576 5.055 4.480 -0.001 0.000 0.276 303 M C -1.216 175.078 176.300 -0.009 0.000 1.245 303 M CA -0.792 54.511 55.300 0.005 0.000 0.871 303 M CB 1.124 33.734 32.600 0.016 0.000 1.722 303 M HN 0.397 nan 8.290 nan 0.000 0.473 304 N N 2.167 120.839 118.700 -0.047 0.000 2.419 304 N HA 0.441 5.181 4.740 -0.001 0.000 0.264 304 N C -2.037 173.440 175.510 -0.054 0.000 1.031 304 N CA -1.849 51.174 53.050 -0.045 0.000 0.951 304 N CB 1.404 39.856 38.487 -0.057 0.000 1.101 304 N HN 0.576 nan 8.380 nan 0.000 0.488 305 P HA -0.106 nan 4.420 nan 0.000 0.230 305 P C 1.281 178.556 177.300 -0.041 0.000 1.158 305 P CA 0.538 63.626 63.100 -0.020 0.000 0.769 305 P CB 0.270 31.971 31.700 0.003 0.000 0.807 306 M N -0.307 119.263 119.600 -0.051 0.000 2.358 306 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 306 M C 1.795 178.043 176.300 -0.086 0.000 1.064 306 M CA 1.466 56.731 55.300 -0.059 0.000 1.093 306 M CB -1.174 31.392 32.600 -0.055 0.000 1.401 306 M HN -0.193 nan 8.290 nan 0.000 0.440 307 L N -1.133 120.019 121.223 -0.117 0.000 2.201 307 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 307 L C 1.978 178.751 176.870 -0.161 0.000 1.105 307 L CA 0.842 55.583 54.840 -0.166 0.000 0.775 307 L CB -0.561 41.349 42.059 -0.248 0.000 0.913 307 L HN 0.375 nan 8.230 nan 0.000 0.440 308 L N -1.526 119.627 121.223 -0.117 0.000 2.253 308 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 308 L C 2.349 179.187 176.870 -0.054 0.000 1.078 308 L CA 0.200 54.994 54.840 -0.077 0.000 0.805 308 L CB -0.262 41.786 42.059 -0.017 0.000 0.963 308 L HN 0.158 nan 8.230 nan 0.000 0.459 309 L N 0.411 121.606 121.223 -0.046 0.000 2.127 309 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 309 L C 2.738 179.582 176.870 -0.043 0.000 1.089 309 L CA 1.949 56.768 54.840 -0.035 0.000 0.757 309 L CB -0.376 41.664 42.059 -0.031 0.000 0.899 309 L HN 0.348 nan 8.230 nan 0.000 0.434 310 S N -1.690 113.973 115.700 -0.062 0.000 2.442 310 S HA 0.093 4.563 4.470 -0.001 0.000 0.236 310 S C 1.606 176.167 174.600 -0.065 0.000 1.007 310 S CA 0.828 58.988 58.200 -0.067 0.000 0.965 310 S CB -0.143 63.003 63.200 -0.091 0.000 0.773 310 S HN 0.650 nan 8.310 nan 0.000 0.504 311 G N 0.404 109.164 108.800 -0.065 0.000 2.977 311 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.211 311 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.211 311 G C 0.154 175.016 174.900 -0.063 0.000 0.994 311 G CA -0.577 44.492 45.100 -0.050 0.000 0.795 311 G HN 0.426 nan 8.290 nan 0.000 0.518 312 R N 0.715 121.153 120.500 -0.105 0.000 2.861 312 R HA 0.457 4.796 4.340 -0.001 0.000 0.268 312 R C -0.407 175.860 176.300 -0.055 0.000 1.027 312 R CA 1.008 57.036 56.100 -0.119 0.000 1.163 312 R CB 0.202 30.388 30.300 -0.189 0.000 1.060 312 R HN 0.141 nan 8.270 nan 0.000 0.483 313 T N 1.240 115.772 114.554 -0.037 0.000 2.812 313 T HA 0.254 4.604 4.350 -0.001 0.000 0.282 313 T C -1.405 173.362 174.700 0.112 0.000 0.990 313 T CA -0.508 61.614 62.100 0.037 0.000 0.960 313 T CB 0.881 69.770 68.868 0.034 0.000 0.948 313 T HN 0.377 nan 8.240 nan 0.000 0.438 314 W N 5.216 126.478 121.300 -0.064 0.000 2.702 314 W HA 0.660 5.319 4.660 -0.002 0.000 0.331 314 W C -0.706 175.776 176.519 -0.062 0.000 1.049 314 W CA -1.556 55.744 57.345 -0.074 0.000 1.230 314 W CB 1.158 30.575 29.460 -0.072 0.000 1.408 314 W HN 0.702 nan 8.180 nan 0.000 0.492 315 K N 3.235 123.697 120.400 0.103 0.000 2.533 315 K HA 0.905 5.224 4.320 -0.001 0.000 0.284 315 K C -0.698 175.817 176.600 -0.141 0.000 1.025 315 K CA -1.028 55.218 56.287 -0.069 0.000 0.900 315 K CB 1.645 34.138 32.500 -0.012 0.000 1.519 315 K HN 0.557 nan 8.250 nan 0.000 0.432 316 G N -0.660 108.045 108.800 -0.158 0.000 2.798 316 G HA2 0.815 4.774 3.960 -0.001 0.000 0.286 316 G HA3 0.815 4.774 3.960 -0.001 0.000 0.286 316 G C -1.706 173.130 174.900 -0.106 0.000 1.389 316 G CA -0.588 44.430 45.100 -0.137 0.000 0.894 316 G HN 0.799 nan 8.290 nan 0.000 0.488 317 A N -0.717 122.054 122.820 -0.082 0.000 2.610 317 A HA 0.706 5.025 4.320 -0.001 0.000 0.291 317 A C -1.584 175.972 177.584 -0.047 0.000 1.086 317 A CA -0.531 51.459 52.037 -0.079 0.000 0.677 317 A CB 1.356 20.323 19.000 -0.055 0.000 1.278 317 A HN 0.625 nan 8.150 nan 0.000 0.414 318 I N 0.966 121.518 120.570 -0.031 0.000 2.412 318 I HA 0.426 4.595 4.170 -0.001 0.000 0.296 318 I C 0.363 176.645 176.117 0.274 0.000 0.987 318 I CA -0.085 61.285 61.300 0.117 0.000 1.180 318 I CB 0.842 38.879 38.000 0.062 0.000 1.340 318 I HN 0.937 nan 8.210 nan 0.000 0.455 319 F N 5.895 125.963 119.950 0.198 0.000 3.091 319 F HA -0.249 4.278 4.527 -0.001 0.000 0.288 319 F C 1.194 177.080 175.800 0.142 0.000 0.907 319 F CA 1.002 59.124 58.000 0.204 0.000 1.028 319 F CB -1.177 37.833 39.000 0.017 0.000 1.022 319 F HN 0.890 nan 8.300 nan 0.000 0.665 320 G N -0.151 108.612 108.800 -0.061 0.000 2.166 320 G HA2 0.078 4.037 3.960 -0.001 0.000 0.260 320 G HA3 0.078 4.037 3.960 -0.001 0.000 0.260 320 G C 2.225 176.868 174.900 -0.428 0.000 0.986 320 G CA 1.139 46.069 45.100 -0.283 0.000 0.683 320 G HN 2.342 nan 8.290 nan 0.000 0.527 321 G N -1.911 106.770 108.800 -0.198 0.000 2.168 321 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.263 321 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.263 321 G C 0.278 175.092 174.900 -0.143 0.000 0.977 321 G CA 0.537 45.537 45.100 -0.167 0.000 0.659 321 G HN 1.199 nan 8.290 nan 0.000 0.533 322 F N 1.366 121.308 119.950 -0.013 0.000 2.438 322 F HA 0.436 4.963 4.527 -0.001 0.000 0.356 322 F C 1.238 177.131 175.800 0.155 0.000 1.099 322 F CA -0.632 57.386 58.000 0.029 0.000 1.185 322 F CB 0.928 39.869 39.000 -0.098 0.000 1.115 322 F HN -0.084 nan 8.300 nan 0.000 0.526 323 K N 2.183 122.769 120.400 0.310 0.000 2.419 323 K HA 0.016 4.335 4.320 -0.001 0.000 0.282 323 K C 1.172 177.912 176.600 0.233 0.000 1.056 323 K CA 0.193 56.610 56.287 0.216 0.000 1.035 323 K CB 0.463 33.055 32.500 0.152 0.000 0.921 323 K HN 0.797 nan 8.250 nan 0.000 0.472 324 S N 3.299 119.112 115.700 0.187 0.000 2.368 324 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 324 S C 1.880 176.535 174.600 0.092 0.000 1.029 324 S CA 0.828 59.136 58.200 0.180 0.000 0.988 324 S CB -0.046 63.093 63.200 -0.102 0.000 0.838 324 S HN 0.639 nan 8.310 nan 0.000 0.462 325 K N 1.101 121.525 120.400 0.039 0.000 2.155 325 K HA -0.055 4.265 4.320 -0.001 0.000 0.203 325 K C 1.263 177.887 176.600 0.039 0.000 1.052 325 K CA 1.329 57.630 56.287 0.022 0.000 0.948 325 K CB -0.132 32.368 32.500 -0.000 0.000 0.728 325 K HN 0.237 nan 8.250 nan 0.000 0.448 326 D N -0.168 120.266 120.400 0.057 0.000 2.117 326 D HA -0.071 4.568 4.640 -0.001 0.000 0.198 326 D C 1.709 178.042 176.300 0.056 0.000 0.982 326 D CA 1.154 55.189 54.000 0.058 0.000 0.828 326 D CB 0.039 40.883 40.800 0.074 0.000 0.967 326 D HN 0.108 nan 8.370 nan 0.000 0.464 327 S N -0.232 115.509 115.700 0.068 0.000 2.439 327 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 327 S C 2.285 176.844 174.600 -0.069 0.000 1.029 327 S CA -0.044 58.141 58.200 -0.025 0.000 0.946 327 S CB 0.191 63.315 63.200 -0.127 0.000 0.797 327 S HN 0.034 nan 8.310 nan 0.000 0.504 328 V N 3.234 123.163 119.914 0.025 0.000 2.282 328 V HA -0.134 3.985 4.120 -0.001 0.000 0.249 328 V C -0.785 175.327 176.094 0.030 0.000 1.057 328 V CA 1.926 64.256 62.300 0.050 0.000 1.032 328 V CB -1.556 30.328 31.823 0.103 0.000 0.645 328 V HN 0.333 nan 8.190 nan 0.000 0.447 329 P HA -0.131 nan 4.420 nan 0.000 0.217 329 P C 1.548 178.865 177.300 0.028 0.000 1.150 329 P CA 1.423 64.539 63.100 0.027 0.000 0.832 329 P CB -0.062 31.651 31.700 0.022 0.000 0.787 330 K N -0.661 119.751 120.400 0.020 0.000 2.103 330 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 330 K C 2.098 178.728 176.600 0.050 0.000 1.052 330 K CA 0.956 57.260 56.287 0.028 0.000 0.945 330 K CB -0.635 31.880 32.500 0.025 0.000 0.722 330 K HN 0.158 nan 8.250 nan 0.000 0.443 331 L N 0.638 121.878 121.223 0.027 0.000 2.046 331 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 331 L C 2.325 179.325 176.870 0.217 0.000 1.077 331 L CA 0.863 55.787 54.840 0.140 0.000 0.747 331 L CB -0.451 41.614 42.059 0.011 0.000 0.896 331 L HN -0.035 nan 8.230 nan 0.000 0.432 332 V N 0.027 120.013 119.914 0.121 0.000 2.295 332 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 332 V C 2.768 178.905 176.094 0.072 0.000 1.049 332 V CA 1.828 64.191 62.300 0.105 0.000 1.024 332 V CB -0.937 30.925 31.823 0.066 0.000 0.648 332 V HN 0.492 nan 8.190 nan 0.000 0.447 333 A N -0.060 122.783 122.820 0.039 0.000 1.908 333 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 333 A C 1.986 179.543 177.584 -0.046 0.000 1.181 333 A CA 2.201 54.237 52.037 -0.001 0.000 0.627 333 A CB -0.684 18.320 19.000 0.006 0.000 0.818 333 A HN 0.544 nan 8.150 nan 0.000 0.445 334 D N -1.289 119.100 120.400 -0.019 0.000 2.144 334 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 334 D C 1.560 177.618 176.300 -0.403 0.000 0.984 334 D CA 1.109 55.052 54.000 -0.094 0.000 0.834 334 D CB -0.425 40.444 40.800 0.114 0.000 0.955 334 D HN 0.474 nan 8.370 nan 0.000 0.465 335 F N 1.137 120.640 119.950 -0.745 0.000 2.134 335 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 335 F C 2.060 177.569 175.800 -0.486 0.000 1.097 335 F CA 1.142 58.549 58.000 -0.989 0.000 1.264 335 F CB -0.147 38.412 39.000 -0.735 0.000 1.001 335 F HN -0.173 nan 8.300 nan 0.000 0.479 336 M N 0.269 119.642 119.600 -0.378 0.000 2.279 336 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 336 M C 2.081 178.170 176.300 -0.352 0.000 1.062 336 M CA 1.358 56.441 55.300 -0.361 0.000 1.099 336 M CB -1.970 30.544 32.600 -0.142 0.000 1.394 336 M HN 0.302 nan 8.290 nan 0.000 0.426 337 A N -0.359 122.281 122.820 -0.300 0.000 2.337 337 A HA 0.134 4.453 4.320 -0.001 0.000 0.227 337 A C 0.739 178.167 177.584 -0.260 0.000 1.259 337 A CA -0.068 51.833 52.037 -0.226 0.000 0.870 337 A CB -0.447 18.469 19.000 -0.140 0.000 0.927 337 A HN 0.537 nan 8.150 nan 0.000 0.497 338 K N -0.811 119.345 120.400 -0.407 0.000 3.117 338 K HA -0.189 4.130 4.320 -0.001 0.000 0.269 338 K C 0.564 177.010 176.600 -0.258 0.000 1.098 338 K CA 1.119 57.178 56.287 -0.381 0.000 0.785 338 K CB -1.265 31.079 32.500 -0.259 0.000 1.242 338 K HN 0.596 nan 8.250 nan 0.000 0.491 339 K N -0.077 120.147 120.400 -0.294 0.000 2.365 339 K HA 0.016 4.335 4.320 -0.001 0.000 0.197 339 K C 0.493 177.128 176.600 0.058 0.000 1.042 339 K CA 1.015 57.249 56.287 -0.088 0.000 0.987 339 K CB 0.074 32.568 32.500 -0.010 0.000 0.779 339 K HN 0.346 nan 8.250 nan 0.000 0.484 340 F N -1.933 117.991 119.950 -0.043 0.000 2.713 340 F HA 0.638 5.165 4.527 -0.001 0.000 0.311 340 F C -1.476 174.316 175.800 -0.014 0.000 1.141 340 F CA -1.875 56.106 58.000 -0.033 0.000 0.939 340 F CB 0.757 39.675 39.000 -0.138 0.000 1.325 340 F HN -0.287 nan 8.300 nan 0.000 0.453 341 A N 1.475 124.461 122.820 0.277 0.000 2.325 341 A HA 0.824 5.143 4.320 -0.001 0.000 0.333 341 A C -0.464 177.251 177.584 0.218 0.000 1.155 341 A CA -0.710 51.461 52.037 0.222 0.000 0.814 341 A CB 1.214 20.299 19.000 0.141 0.000 1.206 341 A HN 0.988 nan 8.150 nan 0.000 0.482 342 L N 0.057 121.386 121.223 0.177 0.000 2.717 342 L HA 0.122 4.461 4.340 -0.001 0.000 0.239 342 L C 0.937 177.828 176.870 0.035 0.000 1.086 342 L CA 0.065 54.902 54.840 -0.005 0.000 0.897 342 L CB -0.003 41.885 42.059 -0.284 0.000 1.214 342 L HN 0.633 nan 8.230 nan 0.000 0.508 343 D N 1.233 121.679 120.400 0.077 0.000 2.182 343 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 343 D C -0.718 175.611 176.300 0.049 0.000 0.986 343 D CA 1.318 55.350 54.000 0.054 0.000 0.847 343 D CB -1.067 39.767 40.800 0.057 0.000 0.942 343 D HN 0.250 nan 8.370 nan 0.000 0.467 344 P HA -0.029 nan 4.420 nan 0.000 0.225 344 P C 1.424 178.763 177.300 0.066 0.000 1.148 344 P CA 0.684 63.823 63.100 0.065 0.000 0.779 344 P CB 0.011 31.762 31.700 0.085 0.000 0.780 345 L N -1.916 119.349 121.223 0.070 0.000 2.375 345 L HA 0.088 4.427 4.340 -0.001 0.000 0.215 345 L C 1.128 178.028 176.870 0.050 0.000 1.108 345 L CA 0.263 55.145 54.840 0.071 0.000 0.830 345 L CB -0.303 41.809 42.059 0.087 0.000 0.959 345 L HN -0.108 nan 8.230 nan 0.000 0.457 346 I N 0.863 121.453 120.570 0.034 0.000 2.301 346 I HA 0.016 4.186 4.170 -0.001 0.000 0.292 346 I C 1.258 177.376 176.117 0.002 0.000 1.046 346 I CA -0.041 61.273 61.300 0.023 0.000 1.282 346 I CB 1.388 39.394 38.000 0.010 0.000 1.409 346 I HN 0.123 nan 8.210 nan 0.000 0.484 347 T N 0.776 115.341 114.554 0.018 0.000 3.023 347 T HA 0.187 4.536 4.350 -0.001 0.000 0.249 347 T C 0.460 174.957 174.700 -0.339 0.000 1.050 347 T CA 0.293 62.333 62.100 -0.100 0.000 1.088 347 T CB 0.045 68.913 68.868 0.001 0.000 0.946 347 T HN 0.476 nan 8.240 nan 0.000 0.480 348 H N -0.525 118.533 119.070 -0.020 0.000 2.895 348 H HA 0.755 5.310 4.556 -0.001 0.000 0.373 348 H C -1.477 173.833 175.328 -0.031 0.000 1.174 348 H CA -0.770 55.262 56.048 -0.027 0.000 1.144 348 H CB 2.403 32.143 29.762 -0.037 0.000 1.793 348 H HN 0.022 nan 8.280 nan 0.000 0.551 349 V N 3.683 123.645 119.914 0.080 0.000 2.524 349 V HA 0.356 4.475 4.120 -0.001 0.000 0.297 349 V C -0.767 175.337 176.094 0.018 0.000 1.035 349 V CA -0.529 61.790 62.300 0.032 0.000 0.867 349 V CB 1.420 33.249 31.823 0.011 0.000 1.004 349 V HN 0.484 nan 8.190 nan 0.000 0.426 350 L N 6.372 127.588 121.223 -0.011 0.000 2.354 350 L HA 0.663 5.002 4.340 -0.001 0.000 0.264 350 L C -2.371 174.458 176.870 -0.067 0.000 1.008 350 L CA -2.078 52.739 54.840 -0.038 0.000 0.819 350 L CB 3.275 45.297 42.059 -0.062 0.000 1.339 350 L HN 0.385 nan 8.230 nan 0.000 0.420 351 P HA -0.042 nan 4.420 nan 0.000 0.272 351 P C 0.562 177.772 177.300 -0.150 0.000 1.223 351 P CA -0.184 62.860 63.100 -0.093 0.000 0.784 351 P CB 0.620 32.282 31.700 -0.063 0.000 0.923 352 F N 2.796 122.498 119.950 -0.415 0.000 2.147 352 F HA -0.233 4.294 4.527 -0.001 0.000 0.301 352 F C 1.597 177.199 175.800 -0.330 0.000 1.084 352 F CA 1.957 59.627 58.000 -0.549 0.000 1.268 352 F CB -0.715 37.670 39.000 -1.025 0.000 1.009 352 F HN 0.294 nan 8.300 nan 0.000 0.486 353 E N 0.041 119.978 120.200 -0.439 0.000 2.472 353 E HA -0.098 4.252 4.350 -0.001 0.000 0.200 353 E C 1.228 177.611 176.600 -0.361 0.000 1.046 353 E CA 0.712 56.823 56.400 -0.481 0.000 0.871 353 E CB -0.240 29.335 29.700 -0.209 0.000 0.806 353 E HN 0.403 nan 8.360 nan 0.000 0.533 354 K N 0.417 120.645 120.400 -0.287 0.000 2.577 354 K HA 0.185 4.504 4.320 -0.001 0.000 0.210 354 K C 1.311 177.785 176.600 -0.210 0.000 1.048 354 K CA -0.151 56.017 56.287 -0.199 0.000 1.188 354 K CB 0.113 32.536 32.500 -0.130 0.000 0.910 354 K HN 0.175 nan 8.250 nan 0.000 0.483 355 I N 1.124 121.494 120.570 -0.333 0.000 2.194 355 I HA -0.386 3.783 4.170 -0.001 0.000 0.246 355 I C 1.441 177.522 176.117 -0.059 0.000 1.093 355 I CA 1.533 62.649 61.300 -0.306 0.000 1.355 355 I CB 0.123 37.762 38.000 -0.602 0.000 1.046 355 I HN 0.333 nan 8.210 nan 0.000 0.413 356 N N 0.627 119.297 118.700 -0.050 0.000 2.244 356 N HA -0.235 4.505 4.740 -0.001 0.000 0.183 356 N C 1.726 177.276 175.510 0.067 0.000 1.016 356 N CA 1.272 54.365 53.050 0.072 0.000 0.866 356 N CB -0.311 38.192 38.487 0.025 0.000 0.980 356 N HN 0.539 nan 8.380 nan 0.000 0.430 357 E N 0.378 120.573 120.200 -0.008 0.000 2.077 357 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 357 E C 1.898 178.468 176.600 -0.050 0.000 0.989 357 E CA 1.034 57.416 56.400 -0.030 0.000 0.800 357 E CB -0.149 29.517 29.700 -0.057 0.000 0.746 357 E HN 0.354 nan 8.360 nan 0.000 0.452 358 G N 0.085 108.847 108.800 -0.065 0.000 2.418 358 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 358 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 358 G C 1.245 176.060 174.900 -0.142 0.000 1.158 358 G CA 0.572 45.587 45.100 -0.142 0.000 0.771 358 G HN 0.216 nan 8.290 nan 0.000 0.545 359 F N 1.357 121.260 119.950 -0.078 0.000 2.259 359 F HA 0.055 4.581 4.527 -0.001 0.000 0.298 359 F C 2.404 178.192 175.800 -0.021 0.000 1.088 359 F CA 1.136 59.130 58.000 -0.009 0.000 1.358 359 F CB 0.042 39.097 39.000 0.091 0.000 1.040 359 F HN 0.056 nan 8.300 nan 0.000 0.505 360 D N 0.308 120.781 120.400 0.121 0.000 2.117 360 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 360 D C 2.445 178.732 176.300 -0.020 0.000 0.987 360 D CA 1.138 55.164 54.000 0.044 0.000 0.829 360 D CB -0.539 40.269 40.800 0.013 0.000 0.961 360 D HN 0.246 nan 8.370 nan 0.000 0.460 361 L N 0.177 121.344 121.223 -0.093 0.000 2.046 361 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 361 L C 2.435 179.227 176.870 -0.129 0.000 1.077 361 L CA 0.515 55.248 54.840 -0.178 0.000 0.747 361 L CB -0.319 41.505 42.059 -0.391 0.000 0.896 361 L HN 0.066 nan 8.230 nan 0.000 0.432 362 L N -0.120 121.031 121.223 -0.119 0.000 2.017 362 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 362 L C 2.674 179.534 176.870 -0.017 0.000 1.073 362 L CA 1.706 56.495 54.840 -0.084 0.000 0.745 362 L CB -0.382 41.593 42.059 -0.140 0.000 0.894 362 L HN 0.070 nan 8.230 nan 0.000 0.432 363 R N -0.756 119.756 120.500 0.019 0.000 2.148 363 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 363 R C 2.316 178.630 176.300 0.024 0.000 1.088 363 R CA 1.209 57.336 56.100 0.045 0.000 0.985 363 R CB -0.464 29.881 30.300 0.074 0.000 0.880 363 R HN 0.625 nan 8.270 nan 0.000 0.451 364 S N -0.872 114.830 115.700 0.004 0.000 2.522 364 S HA 0.069 4.539 4.470 -0.001 0.000 0.227 364 S C 1.519 176.118 174.600 -0.002 0.000 0.986 364 S CA 0.629 58.829 58.200 -0.001 0.000 0.929 364 S CB 0.487 63.680 63.200 -0.012 0.000 0.769 364 S HN 0.501 nan 8.310 nan 0.000 0.529 365 G N 1.104 109.903 108.800 -0.003 0.000 2.176 365 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.232 365 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.232 365 G C 0.573 175.475 174.900 0.003 0.000 0.986 365 G CA 0.427 45.527 45.100 0.001 0.000 0.643 365 G HN 0.572 nan 8.290 nan 0.000 0.522 366 E N 0.695 120.893 120.200 -0.004 0.000 2.285 366 E HA 0.155 4.504 4.350 -0.001 0.000 0.194 366 E C 1.425 178.074 176.600 0.082 0.000 0.997 366 E CA 1.108 57.525 56.400 0.027 0.000 0.845 366 E CB 0.024 29.731 29.700 0.012 0.000 0.782 366 E HN 0.712 nan 8.360 nan 0.000 0.491 367 S N -0.755 114.960 115.700 0.026 0.000 2.664 367 S HA 0.366 4.836 4.470 -0.001 0.000 0.304 367 S C 0.799 175.440 174.600 0.068 0.000 1.099 367 S CA -1.035 57.224 58.200 0.098 0.000 1.003 367 S CB 1.476 64.647 63.200 -0.049 0.000 1.092 367 S HN 0.037 nan 8.310 nan 0.000 0.525 368 I N -0.058 120.570 120.570 0.097 0.000 4.056 368 I HA 0.347 4.517 4.170 -0.001 0.000 0.232 368 I C 0.620 176.761 176.117 0.040 0.000 1.031 368 I CA 0.476 61.813 61.300 0.061 0.000 1.571 368 I CB -0.643 37.397 38.000 0.066 0.000 1.470 368 I HN 0.511 nan 8.210 nan 0.000 0.463 369 R N 1.148 121.680 120.500 0.053 0.000 2.445 369 R HA 0.455 4.795 4.340 -0.001 0.000 0.308 369 R C -0.876 175.450 176.300 0.044 0.000 0.961 369 R CA -0.304 55.811 56.100 0.024 0.000 0.862 369 R CB 1.489 31.805 30.300 0.027 0.000 1.144 369 R HN 0.173 nan 8.270 nan 0.000 0.447 370 T N 4.045 118.593 114.554 -0.010 0.000 2.799 370 T HA 0.421 4.771 4.350 -0.001 0.000 0.286 370 T C 0.371 175.060 174.700 -0.018 0.000 0.973 370 T CA -0.420 61.681 62.100 0.001 0.000 1.035 370 T CB 0.721 69.534 68.868 -0.091 0.000 0.932 370 T HN 0.180 nan 8.240 nan 0.000 0.469 371 I N 4.427 125.001 120.570 0.006 0.000 2.336 371 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 371 I C 0.074 176.186 176.117 -0.007 0.000 0.991 371 I CA -0.839 60.467 61.300 0.010 0.000 1.227 371 I CB 0.961 38.972 38.000 0.017 0.000 1.366 371 I HN 0.479 nan 8.210 nan 0.000 0.466 372 L N 6.393 127.611 121.223 -0.008 0.000 2.276 372 L HA 0.429 4.769 4.340 -0.001 0.000 0.286 372 L C 0.511 177.332 176.870 -0.081 0.000 1.061 372 L CA -0.405 54.392 54.840 -0.071 0.000 0.807 372 L CB 1.360 43.367 42.059 -0.086 0.000 1.177 372 L HN 0.659 nan 8.230 nan 0.000 0.429 373 T N -0.934 113.546 114.554 -0.123 0.000 2.888 373 T HA 0.660 5.009 4.350 -0.001 0.000 0.284 373 T C -0.358 174.243 174.700 -0.164 0.000 1.017 373 T CA -0.613 61.459 62.100 -0.047 0.000 1.022 373 T CB 1.525 70.401 68.868 0.013 0.000 1.013 373 T HN 0.089 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.949 119.950 -0.001 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.986 58.000 -0.022 0.000 1.383 374 F CB 0.000 38.916 39.000 -0.139 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574