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 3h1h_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.760 174.700 0.100 0.000 1.109 3 T CA 0.000 62.142 62.100 0.071 0.000 1.349 3 T CB 0.000 68.904 68.868 0.059 0.000 0.612 4 Y N 2.841 123.145 120.300 0.007 0.000 2.081 4 Y HA -0.010 4.540 4.550 -0.000 0.000 0.280 4 Y C 2.692 178.598 175.900 0.010 0.000 1.163 4 Y CA 3.188 61.293 58.100 0.009 0.000 1.135 4 Y CB -1.036 37.431 38.460 0.012 0.000 0.970 4 Y HN 0.988 nan 8.280 nan 0.000 0.498 5 A N 0.417 123.215 122.820 -0.037 0.000 1.896 5 A HA -0.370 3.950 4.320 -0.000 0.000 0.220 5 A C 2.131 179.626 177.584 -0.149 0.000 1.206 5 A CA 2.613 54.570 52.037 -0.134 0.000 0.647 5 A CB -1.029 17.969 19.000 -0.004 0.000 0.828 5 A HN 0.745 nan 8.150 nan 0.000 0.455 6 Q N -1.059 118.696 119.800 -0.076 0.000 2.016 6 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 6 Q C 2.313 178.263 176.000 -0.083 0.000 0.978 6 Q CA 2.036 57.801 55.803 -0.063 0.000 0.833 6 Q CB -0.690 28.032 28.738 -0.027 0.000 0.895 6 Q HN 0.893 nan 8.270 nan 0.000 0.427 7 T N 0.117 114.625 114.554 -0.077 0.000 2.802 7 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 7 T C 1.803 176.434 174.700 -0.115 0.000 1.062 7 T CA 1.054 63.111 62.100 -0.071 0.000 1.133 7 T CB -0.319 68.530 68.868 -0.032 0.000 0.852 7 T HN 0.133 nan 8.240 nan 0.000 0.485 8 L N 0.251 121.355 121.223 -0.198 0.000 2.049 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 8 L C 3.231 180.024 176.870 -0.129 0.000 1.074 8 L CA 1.336 56.054 54.840 -0.204 0.000 0.749 8 L CB -0.579 41.286 42.059 -0.324 0.000 0.907 8 L HN 0.274 nan 8.230 nan 0.000 0.439 9 Q N 0.131 119.862 119.800 -0.115 0.000 2.135 9 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 9 Q C 1.427 177.387 176.000 -0.067 0.000 0.981 9 Q CA 1.621 57.375 55.803 -0.082 0.000 0.856 9 Q CB -0.222 28.476 28.738 -0.067 0.000 0.902 9 Q HN 0.442 nan 8.270 nan 0.000 0.425 10 N N 0.046 118.708 118.700 -0.063 0.000 2.515 10 N HA 0.073 4.813 4.740 -0.000 0.000 0.191 10 N C -0.370 175.111 175.510 -0.049 0.000 1.182 10 N CA 0.314 53.334 53.050 -0.049 0.000 0.879 10 N CB 0.186 38.649 38.487 -0.040 0.000 0.984 10 N HN 0.194 nan 8.380 nan 0.000 0.453 11 I N 2.757 123.291 120.570 -0.059 0.000 2.452 11 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 11 I C -1.603 174.479 176.117 -0.058 0.000 1.079 11 I CA -1.766 59.501 61.300 -0.056 0.000 1.387 11 I CB 0.457 38.420 38.000 -0.061 0.000 1.404 11 I HN -0.045 nan 8.210 nan 0.000 0.522 12 P HA -0.042 nan 4.420 nan 0.000 0.267 12 P C -0.340 176.919 177.300 -0.070 0.000 1.195 12 P CA 0.068 63.135 63.100 -0.054 0.000 0.773 12 P CB 0.790 32.463 31.700 -0.046 0.000 0.837 13 E N -0.122 120.033 120.200 -0.075 0.000 2.371 13 E HA 0.191 4.541 4.350 -0.000 0.000 0.257 13 E C -0.381 176.152 176.600 -0.112 0.000 1.134 13 E CA -0.347 55.997 56.400 -0.093 0.000 0.919 13 E CB 0.495 30.141 29.700 -0.090 0.000 1.025 13 E HN 0.316 nan 8.360 nan 0.000 0.438 14 T N 3.371 117.848 114.554 -0.129 0.000 2.753 14 T HA 0.265 4.615 4.350 -0.000 0.000 0.297 14 T C -0.579 174.010 174.700 -0.185 0.000 0.981 14 T CA -0.799 61.211 62.100 -0.149 0.000 0.956 14 T CB 0.231 69.009 68.868 -0.150 0.000 0.936 14 T HN 0.322 nan 8.240 nan 0.000 0.463 15 N N 2.693 121.228 118.700 -0.276 0.000 2.497 15 N HA 0.327 5.067 4.740 -0.000 0.000 0.271 15 N C -0.716 174.558 175.510 -0.393 0.000 1.142 15 N CA -0.182 52.586 53.050 -0.469 0.000 0.965 15 N CB 1.505 39.401 38.487 -0.986 0.000 1.077 15 N HN 0.281 nan 8.380 nan 0.000 0.462 16 V N 1.343 121.124 119.914 -0.222 0.000 2.482 16 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 16 V C 0.030 176.144 176.094 0.034 0.000 1.026 16 V CA -0.810 61.459 62.300 -0.052 0.000 0.856 16 V CB 1.551 33.348 31.823 -0.043 0.000 1.001 16 V HN 0.813 nan 8.190 nan 0.000 0.424 17 T N 0.306 114.944 114.554 0.140 0.000 2.893 17 T HA 0.669 5.019 4.350 -0.000 0.000 0.293 17 T C -0.404 174.343 174.700 0.078 0.000 1.027 17 T CA -0.662 61.513 62.100 0.125 0.000 0.988 17 T CB 1.964 70.949 68.868 0.196 0.000 1.043 17 T HN 0.508 nan 8.240 nan 0.000 0.461 18 T N 3.788 118.370 114.554 0.046 0.000 2.767 18 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 18 T C 0.375 175.087 174.700 0.019 0.000 0.973 18 T CA -0.855 61.260 62.100 0.026 0.000 0.996 18 T CB 0.629 69.508 68.868 0.017 0.000 0.927 18 T HN 0.582 nan 8.240 nan 0.000 0.456 19 L N 2.698 123.928 121.223 0.012 0.000 2.417 19 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 19 L C 1.338 178.210 176.870 0.002 0.000 1.158 19 L CA -0.711 54.136 54.840 0.011 0.000 0.819 19 L CB 0.432 42.502 42.059 0.019 0.000 1.112 19 L HN 0.692 nan 8.230 nan 0.000 0.458 20 D N 1.342 121.741 120.400 -0.001 0.000 2.322 20 D HA -0.189 4.451 4.640 -0.000 0.000 0.210 20 D C 1.323 177.611 176.300 -0.021 0.000 0.983 20 D CA 1.379 55.373 54.000 -0.010 0.000 0.902 20 D CB -0.120 40.670 40.800 -0.016 0.000 0.905 20 D HN 0.648 nan 8.370 nan 0.000 0.483 21 N N -0.300 118.388 118.700 -0.019 0.000 2.336 21 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 21 N C 1.466 176.962 175.510 -0.023 0.000 1.113 21 N CA 1.073 54.106 53.050 -0.028 0.000 0.858 21 N CB 0.831 39.307 38.487 -0.018 0.000 0.970 21 N HN 0.249 nan 8.380 nan 0.000 0.471 22 G N 0.671 109.461 108.800 -0.017 0.000 2.238 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 22 G C -0.165 174.718 174.900 -0.029 0.000 0.996 22 G CA 0.094 45.184 45.100 -0.017 0.000 0.632 22 G HN 0.413 nan 8.290 nan 0.000 0.503 23 L N 1.378 122.570 121.223 -0.051 0.000 2.439 23 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 23 L C 0.448 177.286 176.870 -0.053 0.000 1.179 23 L CA -0.582 54.203 54.840 -0.092 0.000 0.828 23 L CB 0.457 42.401 42.059 -0.191 0.000 1.106 23 L HN 0.244 nan 8.230 nan 0.000 0.467 24 R N 3.572 124.044 120.500 -0.047 0.000 2.387 24 R HA 0.535 4.875 4.340 -0.000 0.000 0.314 24 R C -1.321 174.984 176.300 0.008 0.000 0.958 24 R CA -0.721 55.375 56.100 -0.007 0.000 0.846 24 R CB 2.025 32.325 30.300 0.000 0.000 1.147 24 R HN 0.430 nan 8.270 nan 0.000 0.447 25 V N 2.499 122.444 119.914 0.052 0.000 2.370 25 V HA 0.727 4.847 4.120 -0.000 0.000 0.283 25 V C -0.186 176.009 176.094 0.168 0.000 1.023 25 V CA -0.631 61.726 62.300 0.095 0.000 0.857 25 V CB 1.424 33.298 31.823 0.085 0.000 0.985 25 V HN 0.927 nan 8.190 nan 0.000 0.443 26 A N 4.058 126.948 122.820 0.116 0.000 2.498 26 A HA 1.043 5.363 4.320 -0.000 0.000 0.298 26 A C -0.363 177.251 177.584 0.049 0.000 1.075 26 A CA -0.214 51.859 52.037 0.060 0.000 0.714 26 A CB 2.213 21.195 19.000 -0.030 0.000 1.299 26 A HN 1.382 nan 8.150 nan 0.000 0.407 27 S N -0.004 115.695 115.700 -0.003 0.000 2.597 27 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 27 S C -1.317 173.252 174.600 -0.051 0.000 1.132 27 S CA -0.620 57.580 58.200 0.001 0.000 0.835 27 S CB 1.282 64.542 63.200 0.100 0.000 1.092 27 S HN 1.056 nan 8.310 nan 0.000 0.457 28 E N 0.670 120.841 120.200 -0.049 0.000 2.185 28 E HA 0.369 4.719 4.350 -0.000 0.000 0.261 28 E C -0.904 175.679 176.600 -0.029 0.000 0.879 28 E CA -0.352 56.013 56.400 -0.058 0.000 0.756 28 E CB 1.317 30.970 29.700 -0.078 0.000 1.152 28 E HN 0.675 nan 8.360 nan 0.000 0.416 29 E N 3.489 123.676 120.200 -0.022 0.000 2.229 29 E HA 0.243 4.593 4.350 -0.000 0.000 0.283 29 E C -0.888 175.703 176.600 -0.014 0.000 1.030 29 E CA -0.321 56.074 56.400 -0.007 0.000 0.836 29 E CB 0.932 30.635 29.700 0.004 0.000 1.068 29 E HN 0.553 nan 8.360 nan 0.000 0.401 30 S N 2.236 117.931 115.700 -0.009 0.000 2.751 30 S HA 0.273 4.743 4.470 -0.000 0.000 0.310 30 S C 0.323 174.919 174.600 -0.006 0.000 1.128 30 S CA -0.774 57.420 58.200 -0.010 0.000 0.931 30 S CB 1.495 64.689 63.200 -0.010 0.000 1.177 30 S HN 0.340 nan 8.310 nan 0.000 0.530 31 S N -0.088 115.608 115.700 -0.006 0.000 2.763 31 S HA 0.192 4.662 4.470 -0.000 0.000 0.237 31 S C -0.033 174.565 174.600 -0.004 0.000 0.966 31 S CA -0.375 57.823 58.200 -0.004 0.000 1.017 31 S CB -0.923 62.274 63.200 -0.005 0.000 0.780 31 S HN 0.601 nan 8.310 nan 0.000 0.476 32 Q N 2.099 121.897 119.800 -0.003 0.000 2.274 32 Q HA 0.242 4.582 4.340 -0.000 0.000 0.256 32 Q C -1.555 174.443 176.000 -0.004 0.000 0.927 32 Q CA -2.204 53.598 55.803 -0.003 0.000 0.939 32 Q CB 1.268 30.005 28.738 -0.001 0.000 1.201 32 Q HN 0.237 nan 8.270 nan 0.000 0.426 33 P HA -0.145 nan 4.420 nan 0.000 0.222 33 P C 0.505 177.796 177.300 -0.014 0.000 1.147 33 P CA 1.114 64.208 63.100 -0.010 0.000 0.790 33 P CB 0.425 32.117 31.700 -0.012 0.000 0.780 34 T N -0.989 113.557 114.554 -0.013 0.000 2.949 34 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 34 T C -0.346 174.351 174.700 -0.005 0.000 1.034 34 T CA -0.447 61.642 62.100 -0.018 0.000 1.018 34 T CB 1.073 69.925 68.868 -0.026 0.000 1.135 34 T HN 0.329 nan 8.240 nan 0.000 0.532 35 C N 0.160 119.459 119.300 -0.000 0.000 3.272 35 C HA 0.878 5.338 4.460 -0.000 0.000 0.363 35 C C -1.024 173.995 174.990 0.048 0.000 1.514 35 C CA -0.695 58.336 59.018 0.022 0.000 1.185 35 C CB 0.977 28.730 27.740 0.022 0.000 1.716 35 C HN 0.850 nan 8.230 nan 0.000 0.440 36 T N 1.400 116.003 114.554 0.082 0.000 3.011 36 T HA 0.664 5.014 4.350 -0.000 0.000 0.303 36 T C -0.555 174.254 174.700 0.183 0.000 0.997 36 T CA -0.268 61.923 62.100 0.152 0.000 1.007 36 T CB 1.201 70.183 68.868 0.190 0.000 1.017 36 T HN 1.957 nan 8.240 nan 0.000 0.443 37 V N 0.406 120.441 119.914 0.203 0.000 2.823 37 V HA 1.120 5.240 4.120 -0.000 0.000 0.312 37 V C -0.152 176.132 176.094 0.316 0.000 1.072 37 V CA -0.531 61.910 62.300 0.235 0.000 0.937 37 V CB 1.663 33.570 31.823 0.141 0.000 1.013 37 V HN 1.187 nan 8.190 nan 0.000 0.430 38 G N 0.674 109.740 108.800 0.442 0.000 2.523 38 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 38 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 38 G C -1.756 173.387 174.900 0.404 0.000 1.450 38 G CA -0.049 45.261 45.100 0.351 0.000 0.790 38 G HN 1.713 nan 8.290 nan 0.000 0.496 39 V N 1.199 121.216 119.914 0.171 0.000 2.398 39 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 39 V C -0.906 175.191 176.094 0.006 0.000 1.026 39 V CA -0.955 61.447 62.300 0.170 0.000 0.868 39 V CB 0.985 32.858 31.823 0.083 0.000 0.982 39 V HN 0.636 nan 8.190 nan 0.000 0.443 40 W N 7.461 128.747 121.300 -0.024 0.000 2.376 40 W HA 0.558 5.218 4.660 -0.000 0.000 0.312 40 W C -0.479 175.989 176.519 -0.085 0.000 1.060 40 W CA -0.585 56.722 57.345 -0.064 0.000 1.221 40 W CB 1.807 31.243 29.460 -0.040 0.000 1.281 40 W HN 0.471 nan 8.180 nan 0.000 0.456 41 I N 2.080 122.638 120.570 -0.021 0.000 2.525 41 I HA 0.328 4.498 4.170 -0.000 0.000 0.301 41 I C 1.107 177.233 176.117 0.016 0.000 0.992 41 I CA -0.691 60.587 61.300 -0.037 0.000 1.162 41 I CB 1.610 39.520 38.000 -0.149 0.000 1.332 41 I HN 0.467 nan 8.210 nan 0.000 0.458 42 G N 4.398 113.195 108.800 -0.006 0.000 3.458 42 G HA2 0.566 4.526 3.960 -0.000 0.000 0.256 42 G HA3 0.566 4.526 3.960 -0.000 0.000 0.256 42 G C -0.079 174.636 174.900 -0.309 0.000 0.938 42 G CA -0.011 45.083 45.100 -0.010 0.000 1.890 42 G HN 0.727 nan 8.290 nan 0.000 0.639 43 A N -0.228 122.477 122.820 -0.191 0.000 2.569 43 A HA 1.072 5.392 4.320 -0.000 0.000 0.290 43 A C 0.114 177.781 177.584 0.138 0.000 1.136 43 A CA -0.248 51.550 52.037 -0.400 0.000 0.710 43 A CB 1.762 20.674 19.000 -0.146 0.000 1.303 43 A HN 1.785 nan 8.150 nan 0.000 0.413 44 G N -1.383 107.588 108.800 0.285 0.000 2.337 44 G HA2 0.520 4.480 3.960 -0.000 0.000 0.298 44 G HA3 0.520 4.480 3.960 -0.000 0.000 0.298 44 G C 0.683 175.775 174.900 0.321 0.000 1.335 44 G CA 0.704 46.012 45.100 0.347 0.000 0.875 44 G HN 1.966 nan 8.290 nan 0.000 0.579 45 S N -0.271 115.553 115.700 0.207 0.000 2.407 45 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 45 S C 2.129 176.782 174.600 0.088 0.000 1.036 45 S CA 1.986 60.266 58.200 0.134 0.000 1.013 45 S CB -0.333 62.900 63.200 0.055 0.000 0.820 45 S HN 0.854 nan 8.310 nan 0.000 0.476 46 R N 0.181 120.702 120.500 0.035 0.000 2.091 46 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 46 R C 1.788 178.017 176.300 -0.118 0.000 1.136 46 R CA 1.742 57.770 56.100 -0.119 0.000 0.959 46 R CB -0.496 29.634 30.300 -0.283 0.000 0.856 46 R HN 0.590 nan 8.270 nan 0.000 0.437 47 Y N 0.987 121.270 120.300 -0.029 0.000 2.574 47 Y HA -0.015 4.535 4.550 -0.000 0.000 0.294 47 Y C 0.793 176.691 175.900 -0.003 0.000 1.142 47 Y CA 0.463 58.524 58.100 -0.064 0.000 1.314 47 Y CB -0.057 38.241 38.460 -0.270 0.000 0.991 47 Y HN 0.201 nan 8.280 nan 0.000 0.555 48 E N 0.814 121.127 120.200 0.189 0.000 2.855 48 E HA 0.094 4.444 4.350 -0.000 0.000 0.259 48 E C 0.115 176.796 176.600 0.135 0.000 1.390 48 E CA -0.364 56.161 56.400 0.209 0.000 1.069 48 E CB 0.311 30.135 29.700 0.206 0.000 1.172 48 E HN 0.257 nan 8.360 nan 0.000 0.668 49 N N -0.766 118.008 118.700 0.123 0.000 3.157 49 N HA -0.003 4.737 4.740 -0.000 0.000 0.291 49 N C 0.435 175.987 175.510 0.070 0.000 1.515 49 N CA -0.497 52.602 53.050 0.083 0.000 0.807 49 N CB 1.321 39.856 38.487 0.080 0.000 1.672 49 N HN 0.538 nan 8.380 nan 0.000 0.592 50 E N 0.254 120.485 120.200 0.053 0.000 2.160 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 50 E C 0.880 177.510 176.600 0.051 0.000 0.991 50 E CA 1.464 57.892 56.400 0.047 0.000 0.810 50 E CB 0.127 29.849 29.700 0.036 0.000 0.742 50 E HN 0.521 nan 8.360 nan 0.000 0.466 51 K N -0.112 120.320 120.400 0.053 0.000 2.323 51 K HA -0.027 4.293 4.320 -0.000 0.000 0.197 51 K C 1.356 177.992 176.600 0.060 0.000 1.043 51 K CA 0.920 57.237 56.287 0.051 0.000 0.997 51 K CB 0.192 32.715 32.500 0.039 0.000 0.807 51 K HN 0.114 nan 8.250 nan 0.000 0.497 52 N N 0.069 118.818 118.700 0.081 0.000 2.187 52 N HA -0.077 4.663 4.740 -0.000 0.000 0.212 52 N C -0.504 175.070 175.510 0.106 0.000 1.152 52 N CA -0.219 52.889 53.050 0.096 0.000 0.872 52 N CB -0.385 38.189 38.487 0.144 0.000 1.025 52 N HN 0.035 nan 8.380 nan 0.000 0.514 53 N N 0.466 119.223 118.700 0.094 0.000 2.374 53 N HA 0.135 4.875 4.740 -0.000 0.000 0.269 53 N C 0.639 176.198 175.510 0.080 0.000 1.310 53 N CA 1.303 54.405 53.050 0.087 0.000 0.877 53 N CB -0.043 38.483 38.487 0.064 0.000 1.096 53 N HN 0.505 nan 8.380 nan 0.000 0.484 54 G N 2.101 110.951 108.800 0.083 0.000 2.253 54 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 54 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 54 G C 0.866 175.838 174.900 0.120 0.000 0.997 54 G CA 0.391 45.561 45.100 0.116 0.000 0.640 54 G HN 0.823 nan 8.290 nan 0.000 0.496 55 A N 0.913 123.735 122.820 0.003 0.000 1.859 55 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 55 A C 2.943 180.286 177.584 -0.400 0.000 1.198 55 A CA 2.837 54.778 52.037 -0.159 0.000 0.629 55 A CB -1.368 17.518 19.000 -0.190 0.000 0.830 55 A HN 1.748 nan 8.150 nan 0.000 0.446 56 G N -2.358 105.960 108.800 -0.804 0.000 2.517 56 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 56 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 56 G C 1.485 176.335 174.900 -0.084 0.000 1.109 56 G CA 1.550 46.206 45.100 -0.740 0.000 0.746 56 G HN 0.599 nan 8.290 nan 0.000 0.576 57 Y N -0.479 119.769 120.300 -0.087 0.000 2.301 57 Y HA 0.277 4.827 4.550 -0.000 0.000 0.295 57 Y C 2.260 178.226 175.900 0.110 0.000 1.119 57 Y CA 0.114 58.236 58.100 0.035 0.000 1.162 57 Y CB -0.340 38.144 38.460 0.041 0.000 1.046 57 Y HN 0.169 nan 8.280 nan 0.000 0.538 58 F N -0.750 119.168 119.950 -0.054 0.000 2.171 58 F HA -0.237 4.290 4.527 0.000 0.000 0.300 58 F C 2.201 177.928 175.800 -0.121 0.000 1.090 58 F CA 1.428 59.349 58.000 -0.130 0.000 1.293 58 F CB -0.180 38.749 39.000 -0.118 0.000 1.013 58 F HN -0.135 nan 8.300 nan 0.000 0.486 59 V N -0.066 119.899 119.914 0.086 0.000 2.295 59 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 59 V C 2.309 178.403 176.094 0.000 0.000 1.049 59 V CA 2.219 64.525 62.300 0.009 0.000 1.024 59 V CB -0.585 31.190 31.823 -0.080 0.000 0.648 59 V HN 0.351 nan 8.190 nan 0.000 0.447 60 E N -0.769 119.431 120.200 0.001 0.000 2.118 60 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 60 E C 2.108 178.556 176.600 -0.253 0.000 0.992 60 E CA 1.302 57.661 56.400 -0.067 0.000 0.804 60 E CB -0.136 29.483 29.700 -0.136 0.000 0.741 60 E HN 0.698 nan 8.360 nan 0.000 0.458 61 H N -0.709 118.169 119.070 -0.320 0.000 2.524 61 H HA -0.018 4.538 4.556 -0.000 0.000 0.282 61 H C 1.772 176.978 175.328 -0.202 0.000 1.016 61 H CA 0.843 56.708 56.048 -0.305 0.000 1.270 61 H CB 0.430 29.933 29.762 -0.432 0.000 1.394 61 H HN 0.232 nan 8.280 nan 0.000 0.568 62 L N -1.057 120.117 121.223 -0.083 0.000 2.672 62 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 62 L C 2.611 179.330 176.870 -0.251 0.000 1.092 62 L CA 0.316 55.096 54.840 -0.099 0.000 0.887 62 L CB 0.074 42.122 42.059 -0.019 0.000 1.168 62 L HN 0.042 nan 8.230 nan 0.000 0.502 63 A N 0.683 123.247 122.820 -0.428 0.000 2.042 63 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 63 A C 1.895 179.014 177.584 -0.775 0.000 1.167 63 A CA 1.849 53.456 52.037 -0.717 0.000 0.649 63 A CB -0.662 17.678 19.000 -1.099 0.000 0.809 63 A HN 0.458 nan 8.150 nan 0.000 0.457 64 F N -1.119 118.635 119.950 -0.328 0.000 2.717 64 F HA 0.121 4.648 4.527 0.000 0.000 0.295 64 F C 1.307 176.982 175.800 -0.208 0.000 1.117 64 F CA -0.070 57.742 58.000 -0.313 0.000 1.361 64 F CB 0.338 39.193 39.000 -0.241 0.000 1.112 64 F HN -0.113 nan 8.300 nan 0.000 0.594 65 K N 1.758 122.141 120.400 -0.030 0.000 2.773 65 K HA 0.208 4.528 4.320 -0.000 0.000 0.222 65 K C 0.673 177.237 176.600 -0.061 0.000 0.985 65 K CA 0.511 56.795 56.287 -0.005 0.000 1.126 65 K CB -1.151 31.345 32.500 -0.008 0.000 0.919 65 K HN 0.353 nan 8.250 nan 0.000 0.487 66 G N 0.727 109.405 108.800 -0.202 0.000 2.692 66 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 66 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 66 G C -0.064 174.683 174.900 -0.255 0.000 1.243 66 G CA -0.348 44.608 45.100 -0.240 0.000 0.782 66 G HN 0.275 nan 8.290 nan 0.000 0.625 67 T N -1.558 112.863 114.554 -0.222 0.000 2.876 67 T HA 0.698 5.048 4.350 -0.000 0.000 0.277 67 T C 1.441 176.107 174.700 -0.057 0.000 0.997 67 T CA 0.268 62.281 62.100 -0.144 0.000 0.966 67 T CB 1.745 70.534 68.868 -0.132 0.000 1.312 67 T HN 0.639 nan 8.240 nan 0.000 0.598 68 K N -0.083 120.295 120.400 -0.037 0.000 2.044 68 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 68 K C 2.385 178.988 176.600 0.005 0.000 1.049 68 K CA 0.773 57.052 56.287 -0.014 0.000 0.945 68 K CB -0.159 32.334 32.500 -0.011 0.000 0.724 68 K HN 0.547 nan 8.250 nan 0.000 0.440 69 K N 1.460 121.867 120.400 0.012 0.000 2.097 69 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 69 K C 0.176 176.803 176.600 0.044 0.000 1.049 69 K CA 1.069 57.372 56.287 0.028 0.000 0.933 69 K CB 0.232 32.752 32.500 0.034 0.000 0.717 69 K HN 0.097 nan 8.250 nan 0.000 0.442 70 R N 0.551 121.088 120.500 0.062 0.000 2.713 70 R HA 0.320 4.660 4.340 -0.000 0.000 0.282 70 R C -2.932 173.433 176.300 0.107 0.000 1.472 70 R CA -1.708 54.449 56.100 0.096 0.000 1.060 70 R CB 1.212 31.599 30.300 0.145 0.000 1.237 70 R HN -0.118 nan 8.270 nan 0.000 0.484 71 P HA -0.158 nan 4.420 nan 0.000 0.272 71 P C 0.859 178.223 177.300 0.106 0.000 1.239 71 P CA -0.299 62.836 63.100 0.058 0.000 0.807 71 P CB 0.680 32.404 31.700 0.041 0.000 0.951 72 C N 1.144 120.492 119.300 0.080 0.000 2.323 72 C HA -0.278 4.182 4.460 -0.000 0.000 0.276 72 C C 2.973 178.047 174.990 0.140 0.000 1.151 72 C CA 3.089 62.175 59.018 0.112 0.000 1.789 72 C CB -1.922 25.859 27.740 0.067 0.000 1.921 72 C HN 0.701 nan 8.230 nan 0.000 0.417 73 A N 0.535 123.408 122.820 0.088 0.000 1.894 73 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 73 A C 2.506 180.135 177.584 0.075 0.000 1.237 73 A CA 3.905 55.983 52.037 0.068 0.000 0.660 73 A CB -1.604 17.423 19.000 0.045 0.000 0.835 73 A HN 1.257 nan 8.150 nan 0.000 0.461 74 A N -1.600 121.270 122.820 0.083 0.000 1.865 74 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 74 A C 2.110 179.747 177.584 0.090 0.000 1.191 74 A CA 1.907 53.988 52.037 0.073 0.000 0.623 74 A CB -0.875 18.170 19.000 0.076 0.000 0.826 74 A HN 0.822 nan 8.150 nan 0.000 0.444 75 F N 0.995 120.961 119.950 0.026 0.000 2.065 75 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 75 F C 2.342 178.170 175.800 0.045 0.000 1.112 75 F CA 2.389 60.414 58.000 0.042 0.000 1.212 75 F CB -0.385 38.652 39.000 0.062 0.000 0.975 75 F HN 0.385 nan 8.300 nan 0.000 0.476 76 E N 0.161 120.429 120.200 0.113 0.000 2.023 76 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 76 E C 2.279 178.827 176.600 -0.087 0.000 1.003 76 E CA 1.660 58.062 56.400 0.003 0.000 0.809 76 E CB -0.444 29.305 29.700 0.083 0.000 0.755 76 E HN 0.409 nan 8.360 nan 0.000 0.449 77 K N 1.168 121.545 120.400 -0.039 0.000 2.074 77 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 77 K C 2.129 178.677 176.600 -0.087 0.000 1.048 77 K CA 1.709 57.967 56.287 -0.047 0.000 0.926 77 K CB -0.054 32.435 32.500 -0.018 0.000 0.713 77 K HN 0.067 nan 8.250 nan 0.000 0.444 78 E N -0.038 120.088 120.200 -0.125 0.000 2.204 78 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 78 E C 1.639 178.120 176.600 -0.198 0.000 0.989 78 E CA 0.982 57.293 56.400 -0.149 0.000 0.824 78 E CB 0.269 29.879 29.700 -0.151 0.000 0.756 78 E HN 0.187 nan 8.360 nan 0.000 0.477 79 V N 0.857 120.605 119.914 -0.277 0.000 2.374 79 V HA -0.143 3.977 4.120 -0.000 0.000 0.241 79 V C 2.034 178.045 176.094 -0.138 0.000 1.034 79 V CA 1.595 63.743 62.300 -0.253 0.000 1.037 79 V CB -0.522 31.101 31.823 -0.333 0.000 0.682 79 V HN 0.208 nan 8.190 nan 0.000 0.463 80 E N 1.460 121.596 120.200 -0.106 0.000 2.065 80 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 80 E C 2.240 178.812 176.600 -0.048 0.000 1.016 80 E CA 2.086 58.455 56.400 -0.052 0.000 0.818 80 E CB -0.376 29.299 29.700 -0.041 0.000 0.749 80 E HN 0.712 nan 8.360 nan 0.000 0.453 81 S N 0.874 116.540 115.700 -0.058 0.000 2.488 81 S HA -0.180 4.290 4.470 -0.000 0.000 0.246 81 S C 1.864 176.432 174.600 -0.053 0.000 0.992 81 S CA 1.449 59.620 58.200 -0.049 0.000 0.963 81 S CB -0.510 62.661 63.200 -0.049 0.000 0.754 81 S HN 0.382 nan 8.310 nan 0.000 0.519 82 M N -1.448 118.111 119.600 -0.067 0.000 2.346 82 M HA 0.562 5.042 4.480 -0.000 0.000 0.280 82 M C 1.235 177.494 176.300 -0.069 0.000 1.075 82 M CA 0.273 55.531 55.300 -0.069 0.000 0.989 82 M CB 0.102 32.650 32.600 -0.087 0.000 1.447 82 M HN 0.263 nan 8.290 nan 0.000 0.511 83 G N 1.597 110.364 108.800 -0.055 0.000 2.153 83 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 83 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 83 G C 0.173 175.013 174.900 -0.099 0.000 0.994 83 G CA 0.284 45.352 45.100 -0.053 0.000 0.698 83 G HN 0.954 nan 8.290 nan 0.000 0.521 84 A N -0.220 122.550 122.820 -0.083 0.000 2.316 84 A HA 0.717 5.037 4.320 -0.000 0.000 0.284 84 A C 0.061 177.669 177.584 0.040 0.000 1.115 84 A CA -0.306 51.669 52.037 -0.103 0.000 0.812 84 A CB 0.469 19.393 19.000 -0.127 0.000 1.064 84 A HN 0.583 nan 8.150 nan 0.000 0.489 85 H N 0.536 119.573 119.070 -0.055 0.000 2.476 85 H HA 0.412 4.968 4.556 -0.000 0.000 0.328 85 H C -1.577 173.731 175.328 -0.034 0.000 1.073 85 H CA -0.430 55.595 56.048 -0.038 0.000 1.229 85 H CB 1.485 31.244 29.762 -0.004 0.000 1.432 85 H HN 0.533 nan 8.280 nan 0.000 0.477 86 F N 3.429 123.287 119.950 -0.154 0.000 2.402 86 F HA 0.327 4.854 4.527 -0.000 0.000 0.355 86 F C -0.578 174.893 175.800 -0.549 0.000 1.123 86 F CA -1.048 56.749 58.000 -0.338 0.000 1.021 86 F CB 0.800 39.553 39.000 -0.411 0.000 1.160 86 F HN 0.558 nan 8.300 nan 0.000 0.451 87 N N 2.149 120.772 118.700 -0.129 0.000 2.405 87 N HA 0.849 5.589 4.740 -0.000 0.000 0.285 87 N C -0.897 174.329 175.510 -0.473 0.000 1.262 87 N CA -0.323 52.470 53.050 -0.429 0.000 0.773 87 N CB 2.402 40.625 38.487 -0.440 0.000 1.490 87 N HN 0.802 nan 8.380 nan 0.000 0.486 88 G N -0.532 108.170 108.800 -0.163 0.000 2.523 88 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 88 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 88 G C -2.197 172.683 174.900 -0.034 0.000 1.450 88 G CA -0.470 44.534 45.100 -0.159 0.000 0.790 88 G HN 0.670 nan 8.290 nan 0.000 0.496 89 Y N -2.419 117.740 120.300 -0.235 0.000 2.853 89 Y HA 0.873 5.423 4.550 -0.000 0.000 0.326 89 Y C -0.695 175.106 175.900 -0.164 0.000 1.384 89 Y CA -0.952 57.076 58.100 -0.119 0.000 1.077 89 Y CB 1.545 40.010 38.460 0.009 0.000 1.395 89 Y HN 1.085 nan 8.280 nan 0.000 0.451 90 T N 1.039 115.810 114.554 0.361 0.000 3.295 90 T HA 0.583 4.933 4.350 -0.000 0.000 0.331 90 T C -0.945 173.934 174.700 0.298 0.000 1.142 90 T CA 0.134 62.386 62.100 0.254 0.000 1.078 90 T CB 0.597 69.570 68.868 0.176 0.000 1.150 90 T HN 1.458 nan 8.240 nan 0.000 0.465 91 S N 4.472 120.353 115.700 0.301 0.000 2.694 91 S HA 0.580 5.050 4.470 -0.000 0.000 0.286 91 S C 1.263 175.980 174.600 0.194 0.000 1.080 91 S CA -0.933 57.396 58.200 0.214 0.000 0.953 91 S CB 1.026 64.371 63.200 0.243 0.000 1.313 91 S HN 0.752 nan 8.310 nan 0.000 0.555 92 R N 0.402 121.019 120.500 0.195 0.000 2.093 92 R HA 0.200 4.540 4.340 -0.000 0.000 0.224 92 R C 1.121 177.541 176.300 0.201 0.000 1.101 92 R CA 1.189 57.373 56.100 0.140 0.000 0.979 92 R CB -0.135 30.191 30.300 0.044 0.000 0.877 92 R HN 0.678 nan 8.270 nan 0.000 0.441 93 E N -0.234 120.160 120.200 0.322 0.000 2.660 93 E HA 0.090 4.440 4.350 -0.000 0.000 0.216 93 E C -0.600 176.242 176.600 0.403 0.000 0.986 93 E CA -0.080 56.553 56.400 0.387 0.000 1.037 93 E CB 1.059 31.001 29.700 0.403 0.000 1.041 93 E HN 0.094 nan 8.360 nan 0.000 0.480 94 Q N 0.522 120.525 119.800 0.338 0.000 2.327 94 Q HA 0.266 4.606 4.340 -0.000 0.000 0.265 94 Q C -1.555 174.568 176.000 0.206 0.000 0.993 94 Q CA -0.327 55.642 55.803 0.276 0.000 0.885 94 Q CB 2.084 31.015 28.738 0.323 0.000 1.379 94 Q HN -0.047 nan 8.270 nan 0.000 0.408 95 T N 1.200 115.770 114.554 0.027 0.000 2.907 95 T HA 0.973 5.323 4.350 -0.000 0.000 0.292 95 T C -1.335 173.024 174.700 -0.569 0.000 1.043 95 T CA -0.407 61.559 62.100 -0.224 0.000 1.003 95 T CB 1.738 70.571 68.868 -0.057 0.000 1.084 95 T HN 0.721 nan 8.240 nan 0.000 0.483 96 A N 1.687 123.852 122.820 -1.091 0.000 2.577 96 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 96 A C -2.061 174.806 177.584 -1.194 0.000 1.060 96 A CA -0.843 50.487 52.037 -1.179 0.000 0.697 96 A CB 0.954 18.980 19.000 -1.625 0.000 1.281 96 A HN 0.647 nan 8.150 nan 0.000 0.402 97 F N 1.639 121.343 119.950 -0.410 0.000 2.518 97 F HA 0.686 5.213 4.527 -0.000 0.000 0.323 97 F C -0.229 175.593 175.800 0.036 0.000 1.129 97 F CA -0.386 57.579 58.000 -0.057 0.000 0.920 97 F CB 1.798 40.851 39.000 0.087 0.000 1.160 97 F HN 0.670 nan 8.300 nan 0.000 0.440 98 Y N 0.725 121.162 120.300 0.228 0.000 2.588 98 Y HA 0.901 5.451 4.550 -0.000 0.000 0.343 98 Y C -1.578 174.409 175.900 0.144 0.000 1.065 98 Y CA -1.799 56.345 58.100 0.074 0.000 1.038 98 Y CB 1.556 39.957 38.460 -0.098 0.000 1.297 98 Y HN 0.429 nan 8.280 nan 0.000 0.467 99 I N 1.939 122.569 120.570 0.100 0.000 2.689 99 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 99 I C -1.127 175.045 176.117 0.092 0.000 1.059 99 I CA -1.215 60.046 61.300 -0.065 0.000 1.055 99 I CB 2.573 40.353 38.000 -0.365 0.000 1.243 99 I HN 0.597 nan 8.210 nan 0.000 0.425 100 K N 4.744 125.184 120.400 0.066 0.000 2.425 100 K HA 0.829 5.149 4.320 -0.000 0.000 0.259 100 K C -0.973 175.582 176.600 -0.075 0.000 0.978 100 K CA -0.355 55.960 56.287 0.047 0.000 0.883 100 K CB 2.152 34.708 32.500 0.093 0.000 1.110 100 K HN 0.704 nan 8.250 nan 0.000 0.436 101 A N 2.765 125.545 122.820 -0.067 0.000 2.557 101 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 101 A C -1.220 176.325 177.584 -0.066 0.000 1.139 101 A CA -0.915 51.064 52.037 -0.097 0.000 0.665 101 A CB 0.667 19.608 19.000 -0.099 0.000 1.285 101 A HN 0.572 nan 8.150 nan 0.000 0.433 102 L N 0.948 122.131 121.223 -0.067 0.000 2.461 102 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 102 L C 1.553 178.403 176.870 -0.033 0.000 1.197 102 L CA -0.247 54.565 54.840 -0.046 0.000 0.836 102 L CB 0.548 42.580 42.059 -0.046 0.000 1.105 102 L HN 0.838 nan 8.230 nan 0.000 0.477 103 S N 0.752 116.439 115.700 -0.021 0.000 2.383 103 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 103 S C 1.810 176.401 174.600 -0.016 0.000 1.030 103 S CA 1.405 59.597 58.200 -0.012 0.000 1.002 103 S CB -0.242 62.955 63.200 -0.005 0.000 0.829 103 S HN 0.656 nan 8.310 nan 0.000 0.467 104 K N 1.092 121.480 120.400 -0.020 0.000 2.228 104 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 104 K C 0.263 176.847 176.600 -0.027 0.000 1.045 104 K CA 1.612 57.886 56.287 -0.021 0.000 0.931 104 K CB -0.082 32.404 32.500 -0.023 0.000 0.727 104 K HN 0.301 nan 8.250 nan 0.000 0.458 105 D N 0.370 120.749 120.400 -0.035 0.000 2.402 105 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 105 D C 1.403 177.675 176.300 -0.046 0.000 1.128 105 D CA -0.080 53.893 54.000 -0.046 0.000 0.833 105 D CB 0.311 41.074 40.800 -0.062 0.000 0.971 105 D HN 0.264 nan 8.370 nan 0.000 0.503 106 M N 2.069 121.652 119.600 -0.029 0.000 2.116 106 M HA -0.140 4.340 4.480 -0.000 0.000 0.255 106 M C -1.191 175.093 176.300 -0.026 0.000 1.075 106 M CA 2.025 57.314 55.300 -0.018 0.000 1.087 106 M CB -1.083 31.517 32.600 0.001 0.000 1.340 106 M HN -0.042 nan 8.290 nan 0.000 0.402 107 P HA -0.132 nan 4.420 nan 0.000 0.215 107 P C 1.242 178.488 177.300 -0.090 0.000 1.157 107 P CA 1.563 64.643 63.100 -0.034 0.000 0.856 107 P CB -0.364 31.334 31.700 -0.004 0.000 0.786 108 K N 0.478 120.827 120.400 -0.085 0.000 2.209 108 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 108 K C 1.858 178.367 176.600 -0.152 0.000 1.048 108 K CA 1.119 57.336 56.287 -0.116 0.000 0.940 108 K CB -0.966 31.482 32.500 -0.087 0.000 0.729 108 K HN -0.114 nan 8.250 nan 0.000 0.451 109 V N -0.141 119.694 119.914 -0.131 0.000 2.229 109 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 109 V C 2.211 178.214 176.094 -0.152 0.000 1.042 109 V CA 1.748 63.961 62.300 -0.145 0.000 1.000 109 V CB -0.517 31.241 31.823 -0.109 0.000 0.637 109 V HN 0.158 nan 8.190 nan 0.000 0.446 110 V N 0.177 120.018 119.914 -0.120 0.000 2.313 110 V HA -0.405 3.715 4.120 -0.000 0.000 0.253 110 V C 2.474 178.378 176.094 -0.317 0.000 1.070 110 V CA 2.614 64.843 62.300 -0.119 0.000 1.057 110 V CB -0.729 31.057 31.823 -0.063 0.000 0.653 110 V HN 0.706 nan 8.190 nan 0.000 0.450 111 E N -0.107 119.794 120.200 -0.499 0.000 2.023 111 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 111 E C 2.255 178.652 176.600 -0.339 0.000 1.003 111 E CA 1.745 57.687 56.400 -0.764 0.000 0.809 111 E CB -0.184 29.088 29.700 -0.714 0.000 0.755 111 E HN 0.584 nan 8.360 nan 0.000 0.449 112 L N 0.714 121.829 121.223 -0.181 0.000 2.013 112 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 112 L C 2.693 179.595 176.870 0.054 0.000 1.073 112 L CA 1.179 56.022 54.840 0.006 0.000 0.753 112 L CB -0.580 41.469 42.059 -0.016 0.000 0.890 112 L HN 0.266 nan 8.230 nan 0.000 0.432 113 L N -0.391 120.821 121.223 -0.018 0.000 1.956 113 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 113 L C 2.912 179.829 176.870 0.079 0.000 1.073 113 L CA 1.547 56.434 54.840 0.080 0.000 0.762 113 L CB -0.922 41.209 42.059 0.119 0.000 0.889 113 L HN 0.289 nan 8.230 nan 0.000 0.433 114 A N -0.317 122.467 122.820 -0.060 0.000 1.958 114 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 114 A C 1.949 179.504 177.584 -0.048 0.000 1.178 114 A CA 2.419 54.348 52.037 -0.180 0.000 0.642 114 A CB -0.802 17.660 19.000 -0.895 0.000 0.816 114 A HN 0.545 nan 8.150 nan 0.000 0.453 115 D N -0.993 119.374 120.400 -0.055 0.000 2.224 115 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 115 D C 1.715 177.995 176.300 -0.033 0.000 0.965 115 D CA 1.243 55.232 54.000 -0.017 0.000 0.852 115 D CB 0.044 40.854 40.800 0.017 0.000 0.947 115 D HN 0.209 nan 8.370 nan 0.000 0.494 116 V N 0.251 120.147 119.914 -0.031 0.000 2.346 116 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 116 V C 2.691 178.686 176.094 -0.166 0.000 1.037 116 V CA 1.458 63.670 62.300 -0.147 0.000 1.029 116 V CB -0.504 31.254 31.823 -0.108 0.000 0.663 116 V HN 0.304 nan 8.190 nan 0.000 0.454 117 V N -1.403 118.456 119.914 -0.092 0.000 2.548 117 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 117 V C 1.977 178.165 176.094 0.157 0.000 1.055 117 V CA 1.811 64.108 62.300 -0.005 0.000 1.065 117 V CB -0.673 31.131 31.823 -0.032 0.000 0.681 117 V HN 0.567 nan 8.190 nan 0.000 0.462 118 Q N 0.351 120.217 119.800 0.110 0.000 2.259 118 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 118 Q C 0.744 176.775 176.000 0.051 0.000 0.938 118 Q CA 0.872 56.740 55.803 0.109 0.000 0.872 118 Q CB 0.169 28.978 28.738 0.117 0.000 0.971 118 Q HN 0.615 nan 8.270 nan 0.000 0.494 119 N N 0.272 118.978 118.700 0.009 0.000 2.541 119 N HA 0.110 4.850 4.740 -0.000 0.000 0.297 119 N C -1.023 174.452 175.510 -0.059 0.000 1.503 119 N CA -0.083 52.957 53.050 -0.017 0.000 0.919 119 N CB 0.783 39.262 38.487 -0.013 0.000 1.305 119 N HN 0.126 nan 8.380 nan 0.000 0.501 120 C N 0.981 120.237 119.300 -0.074 0.000 2.596 120 C HA 0.206 4.666 4.460 -0.000 0.000 0.414 120 C C 2.241 177.177 174.990 -0.090 0.000 1.396 120 C CA -0.029 58.917 59.018 -0.120 0.000 1.698 120 C CB -0.535 27.131 27.740 -0.124 0.000 2.572 120 C HN 0.658 nan 8.230 nan 0.000 0.604 121 A N 4.949 127.709 122.820 -0.100 0.000 1.849 121 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 121 A C 1.556 179.109 177.584 -0.052 0.000 1.202 121 A CA 1.972 53.970 52.037 -0.066 0.000 0.629 121 A CB -0.785 18.178 19.000 -0.062 0.000 0.834 121 A HN 1.468 nan 8.150 nan 0.000 0.447 122 L N -1.652 119.539 121.223 -0.053 0.000 3.730 122 L HA -0.159 4.181 4.340 -0.000 0.000 0.410 122 L C -0.023 176.830 176.870 -0.028 0.000 1.234 122 L CA 0.070 54.886 54.840 -0.040 0.000 0.911 122 L CB -2.002 40.028 42.059 -0.050 0.000 1.942 122 L HN 0.585 nan 8.230 nan 0.000 0.860 123 E N 0.964 121.152 120.200 -0.021 0.000 2.498 123 E HA -0.041 4.309 4.350 -0.000 0.000 0.252 123 E C 1.155 177.752 176.600 -0.005 0.000 1.025 123 E CA 0.507 56.900 56.400 -0.012 0.000 0.938 123 E CB 0.942 30.639 29.700 -0.006 0.000 0.947 123 E HN 0.245 nan 8.360 nan 0.000 0.478 124 E N 2.630 122.824 120.200 -0.010 0.000 2.169 124 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 124 E C 1.435 178.037 176.600 0.003 0.000 1.016 124 E CA 2.093 58.487 56.400 -0.010 0.000 0.817 124 E CB -0.116 29.577 29.700 -0.012 0.000 0.736 124 E HN 0.573 nan 8.360 nan 0.000 0.462 125 S N -1.020 114.684 115.700 0.007 0.000 2.436 125 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 125 S C 2.003 176.616 174.600 0.022 0.000 1.014 125 S CA 0.860 59.067 58.200 0.013 0.000 0.950 125 S CB -0.175 63.031 63.200 0.010 0.000 0.784 125 S HN 0.191 nan 8.310 nan 0.000 0.504 126 Q N 1.654 121.469 119.800 0.025 0.000 2.049 126 Q HA 0.159 4.499 4.340 -0.000 0.000 0.198 126 Q C 1.882 177.923 176.000 0.069 0.000 0.971 126 Q CA 1.481 57.305 55.803 0.035 0.000 0.833 126 Q CB -0.683 28.071 28.738 0.027 0.000 0.896 126 Q HN 0.658 nan 8.270 nan 0.000 0.434 127 I N 0.922 121.549 120.570 0.094 0.000 2.087 127 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 127 I C 1.925 178.163 176.117 0.202 0.000 1.054 127 I CA 1.630 63.051 61.300 0.200 0.000 1.311 127 I CB -0.433 37.612 38.000 0.076 0.000 1.024 127 I HN 0.262 nan 8.210 nan 0.000 0.402 128 E N 0.584 120.845 120.200 0.103 0.000 2.333 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 128 E C 1.851 178.484 176.600 0.054 0.000 1.010 128 E CA 1.015 57.463 56.400 0.079 0.000 0.841 128 E CB -0.278 29.447 29.700 0.041 0.000 0.757 128 E HN 0.528 nan 8.360 nan 0.000 0.508 129 K N 0.584 121.009 120.400 0.041 0.000 2.121 129 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 129 K C 1.661 178.239 176.600 -0.036 0.000 1.041 129 K CA 0.340 56.630 56.287 0.006 0.000 0.969 129 K CB 0.291 32.796 32.500 0.009 0.000 0.799 129 K HN -0.154 nan 8.250 nan 0.000 0.456 130 E N 1.092 121.260 120.200 -0.054 0.000 2.331 130 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 130 E C 1.879 178.218 176.600 -0.436 0.000 1.008 130 E CA 0.794 57.068 56.400 -0.211 0.000 0.843 130 E CB -0.097 29.473 29.700 -0.216 0.000 0.761 130 E HN 0.319 nan 8.360 nan 0.000 0.507 131 R N 0.259 120.635 120.500 -0.207 0.000 2.075 131 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 131 R C 2.295 178.508 176.300 -0.146 0.000 1.126 131 R CA 1.555 57.574 56.100 -0.136 0.000 0.963 131 R CB -0.449 29.973 30.300 0.202 0.000 0.858 131 R HN 0.154 nan 8.270 nan 0.000 0.435 132 G N 0.094 108.840 108.800 -0.090 0.000 2.421 132 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 132 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 132 G C 1.359 176.202 174.900 -0.095 0.000 1.143 132 G CA 0.598 45.656 45.100 -0.071 0.000 0.784 132 G HN 0.202 nan 8.290 nan 0.000 0.541 133 V N 1.265 121.100 119.914 -0.131 0.000 2.244 133 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 133 V C 2.800 178.801 176.094 -0.155 0.000 1.042 133 V CA 1.599 63.832 62.300 -0.113 0.000 1.006 133 V CB -0.405 31.364 31.823 -0.090 0.000 0.641 133 V HN 0.388 nan 8.190 nan 0.000 0.446 134 I N -0.473 119.872 120.570 -0.375 0.000 2.163 134 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 134 I C 2.426 178.459 176.117 -0.140 0.000 1.085 134 I CA 1.694 62.771 61.300 -0.372 0.000 1.347 134 I CB -0.468 37.140 38.000 -0.654 0.000 1.044 134 I HN 0.264 nan 8.210 nan 0.000 0.408 135 L N 0.200 121.340 121.223 -0.138 0.000 2.137 135 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 135 L C 2.757 179.603 176.870 -0.041 0.000 1.085 135 L CA 1.357 56.156 54.840 -0.070 0.000 0.760 135 L CB -0.419 41.603 42.059 -0.062 0.000 0.893 135 L HN 0.410 nan 8.230 nan 0.000 0.434 136 Q N -0.554 119.223 119.800 -0.038 0.000 2.163 136 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 136 Q C 1.981 177.981 176.000 -0.000 0.000 0.954 136 Q CA 0.919 56.712 55.803 -0.017 0.000 0.851 136 Q CB -0.047 28.683 28.738 -0.014 0.000 0.928 136 Q HN 0.593 nan 8.270 nan 0.000 0.459 137 E N 0.783 120.993 120.200 0.016 0.000 2.118 137 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 137 E C 2.152 178.771 176.600 0.031 0.000 0.992 137 E CA 0.672 57.104 56.400 0.053 0.000 0.804 137 E CB -0.109 29.674 29.700 0.139 0.000 0.741 137 E HN 0.284 nan 8.360 nan 0.000 0.458 138 L N 0.882 122.113 121.223 0.013 0.000 2.046 138 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 138 L C 2.456 179.315 176.870 -0.018 0.000 1.077 138 L CA 1.321 56.154 54.840 -0.012 0.000 0.747 138 L CB -0.353 41.695 42.059 -0.019 0.000 0.896 138 L HN 0.067 nan 8.230 nan 0.000 0.432 139 K N 0.012 120.404 120.400 -0.013 0.000 2.097 139 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 139 K C 1.960 178.552 176.600 -0.013 0.000 1.049 139 K CA 1.370 57.650 56.287 -0.013 0.000 0.933 139 K CB -0.028 32.466 32.500 -0.009 0.000 0.717 139 K HN 0.406 nan 8.250 nan 0.000 0.442 140 E N 0.408 120.603 120.200 -0.008 0.000 2.072 140 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 140 E C 1.936 178.526 176.600 -0.018 0.000 0.982 140 E CA 1.103 57.498 56.400 -0.007 0.000 0.803 140 E CB -0.035 29.667 29.700 0.002 0.000 0.755 140 E HN 0.286 nan 8.360 nan 0.000 0.453 141 M N 0.672 120.258 119.600 -0.023 0.000 2.394 141 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 141 M C 1.496 177.757 176.300 -0.065 0.000 1.073 141 M CA 0.899 56.173 55.300 -0.044 0.000 1.111 141 M CB -0.004 32.565 32.600 -0.052 0.000 1.401 141 M HN -0.059 nan 8.290 nan 0.000 0.448 142 D N 0.784 121.151 120.400 -0.056 0.000 2.310 142 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 142 D C 1.182 177.443 176.300 -0.065 0.000 0.965 142 D CA 0.863 54.822 54.000 -0.067 0.000 0.879 142 D CB 0.042 40.817 40.800 -0.042 0.000 0.921 142 D HN 0.207 nan 8.370 nan 0.000 0.510 143 N N 0.259 118.929 118.700 -0.050 0.000 2.235 143 N HA -0.015 4.725 4.740 -0.000 0.000 0.209 143 N C -0.542 174.937 175.510 -0.051 0.000 1.122 143 N CA 0.115 53.140 53.050 -0.041 0.000 0.845 143 N CB 0.591 39.066 38.487 -0.020 0.000 1.004 143 N HN 0.147 nan 8.380 nan 0.000 0.499 144 D N 1.090 121.446 120.400 -0.074 0.000 2.622 144 D HA 0.135 4.775 4.640 -0.000 0.000 0.262 144 D C 1.515 177.724 176.300 -0.151 0.000 1.189 144 D CA -0.370 53.583 54.000 -0.078 0.000 0.985 144 D CB 0.256 41.020 40.800 -0.060 0.000 0.994 144 D HN -0.238 nan 8.370 nan 0.000 0.513 145 M N 0.485 119.954 119.600 -0.220 0.000 2.164 145 M HA -0.228 4.252 4.480 -0.000 0.000 0.251 145 M C 1.729 177.693 176.300 -0.560 0.000 1.087 145 M CA 1.593 56.615 55.300 -0.464 0.000 1.071 145 M CB -1.701 30.450 32.600 -0.749 0.000 1.347 145 M HN 0.295 nan 8.290 nan 0.000 0.399 146 T N 0.464 114.812 114.554 -0.344 0.000 2.746 146 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 146 T C 1.750 176.441 174.700 -0.014 0.000 1.039 146 T CA 1.478 63.541 62.100 -0.062 0.000 1.142 146 T CB -0.241 68.721 68.868 0.157 0.000 0.866 146 T HN 0.384 nan 8.240 nan 0.000 0.444 147 N N 0.552 119.205 118.700 -0.078 0.000 2.395 147 N HA 0.062 4.802 4.740 -0.000 0.000 0.175 147 N C 1.871 177.305 175.510 -0.126 0.000 1.029 147 N CA 0.362 53.367 53.050 -0.074 0.000 0.897 147 N CB -0.063 38.356 38.487 -0.114 0.000 0.991 147 N HN 0.191 nan 8.380 nan 0.000 0.441 148 V N 0.997 120.781 119.914 -0.218 0.000 2.515 148 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 148 V C 2.098 177.915 176.094 -0.461 0.000 1.058 148 V CA 1.547 63.618 62.300 -0.382 0.000 1.064 148 V CB -0.574 31.015 31.823 -0.390 0.000 0.675 148 V HN 0.309 nan 8.190 nan 0.000 0.461 149 T N -0.283 114.123 114.554 -0.247 0.000 2.770 149 T HA -0.071 4.279 4.350 -0.000 0.000 0.258 149 T C 1.661 176.300 174.700 -0.102 0.000 1.039 149 T CA 1.344 63.350 62.100 -0.155 0.000 1.143 149 T CB -0.336 68.457 68.868 -0.127 0.000 0.866 149 T HN 0.349 nan 8.240 nan 0.000 0.428 150 F N 1.992 121.855 119.950 -0.146 0.000 2.202 150 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 150 F C 2.275 178.123 175.800 0.080 0.000 1.082 150 F CA 0.875 58.848 58.000 -0.045 0.000 1.313 150 F CB -0.430 38.495 39.000 -0.126 0.000 1.024 150 F HN 0.108 nan 8.300 nan 0.000 0.495 151 D N -0.772 119.698 120.400 0.116 0.000 2.078 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 151 D C 2.347 178.781 176.300 0.222 0.000 0.990 151 D CA 1.522 55.566 54.000 0.073 0.000 0.827 151 D CB -0.860 39.894 40.800 -0.075 0.000 0.975 151 D HN 0.338 nan 8.370 nan 0.000 0.451 152 Y N 0.326 120.660 120.300 0.058 0.000 2.193 152 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 152 Y C 2.450 178.380 175.900 0.050 0.000 1.166 152 Y CA -0.121 58.001 58.100 0.037 0.000 1.181 152 Y CB -0.135 38.324 38.460 -0.001 0.000 0.976 152 Y HN -0.014 nan 8.280 nan 0.000 0.520 153 L N 0.169 121.519 121.223 0.211 0.000 1.990 153 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 153 L C 2.003 178.969 176.870 0.158 0.000 1.072 153 L CA 2.080 56.985 54.840 0.108 0.000 0.755 153 L CB -0.955 41.099 42.059 -0.008 0.000 0.889 153 L HN 0.139 nan 8.230 nan 0.000 0.432 154 H N -0.319 118.864 119.070 0.187 0.000 2.290 154 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 154 H C 2.220 177.681 175.328 0.222 0.000 1.087 154 H CA 1.782 58.008 56.048 0.298 0.000 1.291 154 H CB -0.715 29.216 29.762 0.282 0.000 1.369 154 H HN 0.518 nan 8.280 nan 0.000 0.492 155 A N -0.764 122.240 122.820 0.307 0.000 2.009 155 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 155 A C 2.407 180.046 177.584 0.092 0.000 1.175 155 A CA 2.636 54.786 52.037 0.189 0.000 0.651 155 A CB -0.906 18.208 19.000 0.190 0.000 0.815 155 A HN 0.525 nan 8.150 nan 0.000 0.459 156 T N -2.699 111.881 114.554 0.043 0.000 3.026 156 T HA 0.397 4.747 4.350 -0.000 0.000 0.245 156 T C 1.939 176.527 174.700 -0.185 0.000 1.004 156 T CA 1.122 63.179 62.100 -0.071 0.000 1.069 156 T CB -0.309 68.501 68.868 -0.098 0.000 1.005 156 T HN 0.536 nan 8.240 nan 0.000 0.472 157 A N 0.272 122.963 122.820 -0.214 0.000 1.940 157 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 157 A C 1.269 178.433 177.584 -0.700 0.000 1.176 157 A CA 1.275 52.980 52.037 -0.552 0.000 0.631 157 A CB -0.644 18.128 19.000 -0.380 0.000 0.814 157 A HN 0.605 nan 8.150 nan 0.000 0.446 158 F N 0.224 120.149 119.950 -0.041 0.000 2.735 158 F HA 0.174 4.701 4.527 -0.000 0.000 0.304 158 F C 0.762 176.550 175.800 -0.021 0.000 1.119 158 F CA -0.530 57.471 58.000 0.001 0.000 1.280 158 F CB 0.002 39.031 39.000 0.049 0.000 0.994 158 F HN 0.338 nan 8.300 nan 0.000 0.520 159 Q N 0.415 120.243 119.800 0.047 0.000 2.394 159 Q HA 0.082 4.421 4.340 -0.000 0.000 0.347 159 Q C 1.234 177.255 176.000 0.035 0.000 1.144 159 Q CA 0.954 56.771 55.803 0.022 0.000 1.050 159 Q CB 0.174 28.881 28.738 -0.052 0.000 1.188 159 Q HN 0.544 nan 8.270 nan 0.000 0.406 160 G N 1.432 110.251 108.800 0.032 0.000 2.168 160 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 160 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 160 G C 0.226 175.150 174.900 0.041 0.000 0.977 160 G CA 0.791 45.907 45.100 0.027 0.000 0.659 160 G HN 1.315 nan 8.290 nan 0.000 0.533 161 T N -4.485 110.108 114.554 0.065 0.000 2.807 161 T HA 0.833 5.183 4.350 -0.000 0.000 0.277 161 T C 1.604 176.315 174.700 0.019 0.000 1.006 161 T CA 0.631 62.761 62.100 0.050 0.000 1.006 161 T CB 1.381 70.295 68.868 0.078 0.000 1.274 161 T HN 1.331 nan 8.240 nan 0.000 0.569 162 A N 0.068 122.873 122.820 -0.026 0.000 1.908 162 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 162 A C 2.318 179.841 177.584 -0.101 0.000 1.181 162 A CA 1.414 53.414 52.037 -0.063 0.000 0.627 162 A CB -1.303 17.634 19.000 -0.104 0.000 0.818 162 A HN 0.775 nan 8.150 nan 0.000 0.445 163 L N -0.790 120.323 121.223 -0.183 0.000 2.362 163 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 163 L C 2.542 179.394 176.870 -0.029 0.000 1.134 163 L CA 0.563 55.233 54.840 -0.282 0.000 0.807 163 L CB -0.267 41.309 42.059 -0.806 0.000 0.927 163 L HN 0.442 nan 8.230 nan 0.000 0.447 164 A N -0.319 122.549 122.820 0.080 0.000 2.252 164 A HA 0.027 4.347 4.320 -0.000 0.000 0.207 164 A C 0.848 178.490 177.584 0.098 0.000 1.194 164 A CA 0.161 52.296 52.037 0.163 0.000 0.809 164 A CB -0.358 18.730 19.000 0.148 0.000 0.814 164 A HN 0.206 nan 8.150 nan 0.000 0.482 165 R N 0.868 121.391 120.500 0.039 0.000 2.474 165 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 165 R C -0.131 176.160 176.300 -0.016 0.000 0.980 165 R CA -0.030 56.081 56.100 0.018 0.000 0.934 165 R CB 1.037 31.343 30.300 0.011 0.000 1.101 165 R HN 0.399 nan 8.270 nan 0.000 0.469 166 T N -1.459 113.083 114.554 -0.019 0.000 2.919 166 T HA 0.047 4.397 4.350 -0.000 0.000 0.302 166 T C 1.592 176.239 174.700 -0.089 0.000 1.031 166 T CA -0.778 61.282 62.100 -0.068 0.000 1.127 166 T CB 1.033 69.860 68.868 -0.068 0.000 0.952 166 T HN 0.240 nan 8.240 nan 0.000 0.540 167 V N 2.153 121.987 119.914 -0.133 0.000 2.515 167 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 167 V C 2.529 178.474 176.094 -0.247 0.000 1.058 167 V CA 1.802 64.022 62.300 -0.134 0.000 1.064 167 V CB -0.901 30.845 31.823 -0.129 0.000 0.675 167 V HN 0.860 nan 8.190 nan 0.000 0.461 168 E N 0.021 119.986 120.200 -0.392 0.000 2.107 168 E HA 0.299 4.649 4.350 -0.000 0.000 0.191 168 E C 1.128 177.639 176.600 -0.148 0.000 0.982 168 E CA 0.894 56.965 56.400 -0.547 0.000 0.809 168 E CB -0.149 29.230 29.700 -0.535 0.000 0.756 168 E HN 0.646 nan 8.360 nan 0.000 0.459 169 G N -0.708 108.042 108.800 -0.084 0.000 2.541 169 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 169 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 169 G C -0.138 174.766 174.900 0.006 0.000 1.286 169 G CA -0.602 44.495 45.100 -0.004 0.000 0.894 169 G HN 0.061 nan 8.290 nan 0.000 0.575 170 T N 0.063 114.634 114.554 0.028 0.000 2.748 170 T HA 0.442 4.792 4.350 -0.000 0.000 0.304 170 T C 1.849 176.564 174.700 0.024 0.000 1.041 170 T CA 0.721 62.838 62.100 0.028 0.000 1.033 170 T CB 1.044 69.935 68.868 0.039 0.000 0.995 170 T HN 0.744 nan 8.240 nan 0.000 0.536 171 T N 0.989 115.552 114.554 0.016 0.000 2.851 171 T HA -0.066 4.284 4.350 -0.000 0.000 0.262 171 T C 2.057 176.748 174.700 -0.015 0.000 1.043 171 T CA 0.771 62.871 62.100 -0.000 0.000 1.140 171 T CB -0.096 68.771 68.868 -0.003 0.000 0.872 171 T HN 0.479 nan 8.240 nan 0.000 0.446 172 E N 1.613 121.817 120.200 0.007 0.000 2.012 172 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 172 E C 2.225 178.834 176.600 0.015 0.000 1.007 172 E CA 1.160 57.570 56.400 0.016 0.000 0.816 172 E CB -0.727 29.035 29.700 0.104 0.000 0.762 172 E HN 0.310 nan 8.360 nan 0.000 0.451 173 N N 0.708 119.444 118.700 0.061 0.000 2.111 173 N HA -0.193 4.547 4.740 -0.000 0.000 0.197 173 N C 1.876 177.425 175.510 0.065 0.000 1.011 173 N CA 1.158 54.250 53.050 0.070 0.000 0.880 173 N CB -0.329 38.200 38.487 0.070 0.000 1.031 173 N HN 0.200 nan 8.380 nan 0.000 0.444 174 I N 0.018 120.631 120.570 0.071 0.000 2.617 174 I HA -0.131 4.039 4.170 -0.000 0.000 0.256 174 I C 1.681 177.852 176.117 0.090 0.000 1.167 174 I CA 0.722 62.120 61.300 0.162 0.000 1.469 174 I CB 0.029 38.105 38.000 0.126 0.000 1.098 174 I HN 0.114 nan 8.210 nan 0.000 0.436 175 K N -0.326 120.011 120.400 -0.106 0.000 2.288 175 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 175 K C 1.355 177.714 176.600 -0.402 0.000 1.048 175 K CA 0.864 56.971 56.287 -0.299 0.000 0.956 175 K CB 0.114 32.298 32.500 -0.526 0.000 0.746 175 K HN 0.400 nan 8.250 nan 0.000 0.461 176 H N -0.742 118.336 119.070 0.014 0.000 3.046 176 H HA 0.192 4.748 4.556 -0.000 0.000 0.262 176 H C 0.454 175.738 175.328 -0.073 0.000 1.044 176 H CA -0.316 55.718 56.048 -0.023 0.000 1.209 176 H CB 0.306 30.059 29.762 -0.014 0.000 1.507 176 H HN 0.003 nan 8.280 nan 0.000 0.507 177 L N 1.864 123.069 121.223 -0.029 0.000 2.536 177 L HA -0.042 4.298 4.340 -0.000 0.000 0.294 177 L C 0.370 177.103 176.870 -0.227 0.000 1.257 177 L CA 1.019 55.764 54.840 -0.158 0.000 0.850 177 L CB 0.413 42.287 42.059 -0.308 0.000 1.105 177 L HN 0.084 nan 8.230 nan 0.000 0.517 178 T N 2.233 116.665 114.554 -0.202 0.000 2.907 178 T HA 0.227 4.577 4.350 -0.000 0.000 0.292 178 T C 0.828 175.417 174.700 -0.184 0.000 1.043 178 T CA -0.732 61.265 62.100 -0.171 0.000 1.003 178 T CB 2.168 70.982 68.868 -0.090 0.000 1.084 178 T HN 0.524 nan 8.240 nan 0.000 0.483 179 R N 1.309 121.719 120.500 -0.150 0.000 2.178 179 R HA -0.219 4.121 4.340 -0.000 0.000 0.257 179 R C 2.032 178.273 176.300 -0.099 0.000 1.163 179 R CA 2.252 58.281 56.100 -0.120 0.000 0.981 179 R CB -0.940 29.314 30.300 -0.077 0.000 0.878 179 R HN 0.753 nan 8.270 nan 0.000 0.454 180 A N 0.884 123.654 122.820 -0.083 0.000 1.832 180 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 180 A C 1.801 179.349 177.584 -0.060 0.000 1.200 180 A CA 1.908 53.908 52.037 -0.062 0.000 0.610 180 A CB -0.756 18.214 19.000 -0.050 0.000 0.842 180 A HN 0.411 nan 8.150 nan 0.000 0.444 181 D N 0.286 120.646 120.400 -0.066 0.000 2.149 181 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 181 D C 1.832 178.112 176.300 -0.033 0.000 1.001 181 D CA 1.527 55.502 54.000 -0.043 0.000 0.849 181 D CB -0.339 40.428 40.800 -0.055 0.000 0.939 181 D HN 0.445 nan 8.370 nan 0.000 0.449 182 L N 0.472 121.636 121.223 -0.099 0.000 1.994 182 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 182 L C 2.582 179.425 176.870 -0.045 0.000 1.071 182 L CA 1.216 55.996 54.840 -0.099 0.000 0.745 182 L CB -0.647 41.310 42.059 -0.170 0.000 0.892 182 L HN 0.057 nan 8.230 nan 0.000 0.431 183 A N -0.535 122.249 122.820 -0.059 0.000 1.873 183 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 183 A C 2.560 180.116 177.584 -0.046 0.000 1.193 183 A CA 2.371 54.377 52.037 -0.052 0.000 0.629 183 A CB -0.979 17.991 19.000 -0.051 0.000 0.826 183 A HN 0.392 nan 8.150 nan 0.000 0.447 184 S N -1.929 113.750 115.700 -0.036 0.000 2.359 184 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 184 S C 1.863 176.425 174.600 -0.063 0.000 1.039 184 S CA 1.917 60.087 58.200 -0.049 0.000 1.042 184 S CB -0.635 62.545 63.200 -0.033 0.000 0.915 184 S HN 0.659 nan 8.310 nan 0.000 0.439 185 Y N 1.956 122.182 120.300 -0.125 0.000 2.081 185 Y HA -0.209 4.341 4.550 -0.000 0.000 0.280 185 Y C 1.972 177.736 175.900 -0.226 0.000 1.163 185 Y CA 2.286 60.334 58.100 -0.086 0.000 1.135 185 Y CB -0.407 38.040 38.460 -0.022 0.000 0.970 185 Y HN 0.338 nan 8.280 nan 0.000 0.498 186 I N -0.094 120.428 120.570 -0.079 0.000 2.179 186 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 186 I C 1.886 177.856 176.117 -0.244 0.000 1.088 186 I CA 1.730 62.793 61.300 -0.395 0.000 1.357 186 I CB -0.606 37.238 38.000 -0.259 0.000 1.051 186 I HN 0.251 nan 8.210 nan 0.000 0.409 187 D N 0.480 120.791 120.400 -0.149 0.000 2.264 187 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 187 D C 2.072 178.277 176.300 -0.158 0.000 0.966 187 D CA 1.372 55.310 54.000 -0.104 0.000 0.864 187 D CB 0.085 40.840 40.800 -0.075 0.000 0.933 187 D HN 0.391 nan 8.370 nan 0.000 0.499 188 T N -0.728 113.648 114.554 -0.297 0.000 3.010 188 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 188 T C 1.549 175.927 174.700 -0.537 0.000 1.047 188 T CA 0.589 62.419 62.100 -0.449 0.000 1.140 188 T CB 0.245 68.709 68.868 -0.673 0.000 0.885 188 T HN 0.244 nan 8.240 nan 0.000 0.464 189 H N -0.246 118.641 119.070 -0.304 0.000 2.460 189 H HA 0.296 4.852 4.556 -0.000 0.000 0.297 189 H C 0.366 175.715 175.328 0.035 0.000 1.023 189 H CA -0.139 55.746 56.048 -0.272 0.000 1.321 189 H CB -0.124 29.286 29.762 -0.586 0.000 1.455 189 H HN 0.347 nan 8.280 nan 0.000 0.539 190 F N 3.029 122.979 119.950 -0.000 0.000 2.662 190 F HA 0.158 4.685 4.527 -0.000 0.000 0.343 190 F C 0.235 176.030 175.800 -0.007 0.000 1.302 190 F CA -0.052 57.958 58.000 0.018 0.000 1.142 190 F CB -0.127 38.907 39.000 0.057 0.000 1.524 190 F HN -0.215 nan 8.300 nan 0.000 0.668 191 K N 1.210 121.695 120.400 0.141 0.000 2.443 191 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 191 K C 0.561 177.163 176.600 0.003 0.000 0.933 191 K CA -0.578 55.742 56.287 0.056 0.000 0.792 191 K CB 2.080 34.596 32.500 0.026 0.000 1.185 191 K HN 0.392 nan 8.250 nan 0.000 0.425 192 A N 4.805 127.612 122.820 -0.023 0.000 1.942 192 A HA -0.216 4.104 4.320 -0.000 0.000 0.227 192 A C -0.417 177.132 177.584 -0.059 0.000 1.445 192 A CA 2.222 54.216 52.037 -0.072 0.000 0.704 192 A CB -1.583 17.385 19.000 -0.053 0.000 0.841 192 A HN 0.678 nan 8.150 nan 0.000 0.495 193 P HA -0.133 nan 4.420 nan 0.000 0.222 193 P C 0.890 178.185 177.300 -0.008 0.000 1.147 193 P CA 1.348 64.439 63.100 -0.015 0.000 0.790 193 P CB -0.158 31.540 31.700 -0.004 0.000 0.780 194 R N -1.525 118.969 120.500 -0.011 0.000 2.393 194 R HA 0.357 4.697 4.340 -0.000 0.000 0.244 194 R C 0.973 177.263 176.300 -0.016 0.000 0.920 194 R CA -0.003 56.093 56.100 -0.005 0.000 1.076 194 R CB 0.017 30.311 30.300 -0.011 0.000 1.119 194 R HN 0.267 nan 8.270 nan 0.000 0.524 195 M N 0.133 119.708 119.600 -0.040 0.000 2.664 195 M HA 0.444 4.924 4.480 -0.000 0.000 0.314 195 M C -0.970 175.300 176.300 -0.051 0.000 1.200 195 M CA -1.068 54.195 55.300 -0.062 0.000 0.916 195 M CB 2.833 35.349 32.600 -0.140 0.000 1.717 195 M HN -0.286 nan 8.290 nan 0.000 0.470 196 V N 2.572 122.486 119.914 0.000 0.000 2.612 196 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 196 V C -1.255 174.897 176.094 0.096 0.000 1.059 196 V CA -0.694 61.626 62.300 0.033 0.000 0.886 196 V CB 2.191 34.053 31.823 0.064 0.000 1.007 196 V HN 0.644 nan 8.190 nan 0.000 0.426 197 L N 5.343 126.591 121.223 0.042 0.000 2.259 197 L HA 0.829 5.169 4.340 -0.000 0.000 0.288 197 L C 0.357 177.316 176.870 0.149 0.000 1.051 197 L CA 0.365 55.279 54.840 0.122 0.000 0.824 197 L CB 0.625 42.738 42.059 0.090 0.000 1.206 197 L HN 0.800 nan 8.230 nan 0.000 0.429 198 A N 4.161 127.114 122.820 0.222 0.000 2.330 198 A HA 1.021 5.341 4.320 -0.000 0.000 0.329 198 A C -0.793 176.879 177.584 0.146 0.000 1.135 198 A CA 0.038 52.130 52.037 0.091 0.000 0.817 198 A CB 1.531 20.437 19.000 -0.156 0.000 1.269 198 A HN 1.090 nan 8.150 nan 0.000 0.469 199 A N -0.573 122.285 122.820 0.062 0.000 2.599 199 A HA 0.879 5.199 4.320 -0.000 0.000 0.294 199 A C -0.748 176.853 177.584 0.028 0.000 1.055 199 A CA 0.119 52.206 52.037 0.084 0.000 0.683 199 A CB 0.771 19.835 19.000 0.106 0.000 1.278 199 A HN 2.626 nan 8.150 nan 0.000 0.412 200 A N -0.081 122.758 122.820 0.032 0.000 2.547 200 A HA 1.059 5.379 4.320 -0.000 0.000 0.297 200 A C 0.220 177.815 177.584 0.018 0.000 1.056 200 A CA 0.348 52.389 52.037 0.006 0.000 0.688 200 A CB 1.074 20.059 19.000 -0.025 0.000 1.282 200 A HN 2.905 nan 8.150 nan 0.000 0.400 201 G N -0.024 108.781 108.800 0.009 0.000 2.295 201 G HA2 0.474 4.434 3.960 -0.000 0.000 0.155 201 G HA3 0.474 4.434 3.960 -0.000 0.000 0.155 201 G C 0.354 175.258 174.900 0.007 0.000 1.307 201 G CA 0.135 45.240 45.100 0.009 0.000 1.140 201 G HN 1.840 nan 8.290 nan 0.000 0.470 202 G N 0.577 109.381 108.800 0.006 0.000 3.943 202 G HA2 0.539 4.499 3.960 -0.000 0.000 0.275 202 G HA3 0.539 4.499 3.960 -0.000 0.000 0.275 202 G C 0.046 174.952 174.900 0.010 0.000 1.234 202 G CA -0.071 45.032 45.100 0.005 0.000 1.522 202 G HN 0.587 nan 8.290 nan 0.000 0.636 203 I N 0.198 120.779 120.570 0.018 0.000 2.493 203 I HA 0.297 4.467 4.170 -0.000 0.000 0.298 203 I C 0.171 176.311 176.117 0.039 0.000 0.998 203 I CA -0.808 60.508 61.300 0.027 0.000 1.137 203 I CB 2.260 40.282 38.000 0.036 0.000 1.310 203 I HN 0.105 nan 8.210 nan 0.000 0.445 204 S N 3.399 119.122 115.700 0.037 0.000 2.465 204 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 204 S C 1.051 175.696 174.600 0.075 0.000 1.201 204 S CA -0.225 58.005 58.200 0.050 0.000 1.053 204 S CB 0.174 63.391 63.200 0.029 0.000 0.953 204 S HN 0.673 nan 8.310 nan 0.000 0.488 205 H N 5.401 124.473 119.070 0.004 0.000 2.325 205 H HA -0.155 4.401 4.556 -0.000 0.000 0.293 205 H C 1.514 176.852 175.328 0.016 0.000 1.106 205 H CA 2.685 58.738 56.048 0.008 0.000 1.247 205 H CB 0.026 29.788 29.762 0.000 0.000 1.359 205 H HN 0.600 nan 8.280 nan 0.000 0.488 206 K N 0.680 121.057 120.400 -0.038 0.000 1.977 206 K HA -0.143 4.177 4.320 -0.000 0.000 0.218 206 K C 2.289 178.842 176.600 -0.079 0.000 1.051 206 K CA 1.940 58.176 56.287 -0.086 0.000 0.953 206 K CB -0.404 32.090 32.500 -0.011 0.000 0.727 206 K HN 0.473 nan 8.250 nan 0.000 0.445 207 E N 0.196 120.378 120.200 -0.029 0.000 2.253 207 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 207 E C 1.845 178.434 176.600 -0.019 0.000 1.014 207 E CA 1.131 57.521 56.400 -0.016 0.000 0.823 207 E CB -0.190 29.509 29.700 -0.001 0.000 0.736 207 E HN 0.125 nan 8.360 nan 0.000 0.478 208 L N 0.111 121.310 121.223 -0.040 0.000 2.071 208 L HA -0.060 4.280 4.340 -0.000 0.000 0.201 208 L C 2.314 179.154 176.870 -0.050 0.000 1.076 208 L CA 1.200 56.025 54.840 -0.026 0.000 0.755 208 L CB -0.724 41.329 42.059 -0.010 0.000 0.915 208 L HN -0.037 nan 8.230 nan 0.000 0.445 209 V N 0.118 119.924 119.914 -0.180 0.000 2.392 209 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 209 V C 2.223 178.285 176.094 -0.054 0.000 1.059 209 V CA 2.423 64.625 62.300 -0.162 0.000 1.051 209 V CB -0.560 31.056 31.823 -0.345 0.000 0.658 209 V HN 0.591 nan 8.190 nan 0.000 0.455 210 D N 0.447 120.815 120.400 -0.053 0.000 2.084 210 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 210 D C 2.164 178.471 176.300 0.011 0.000 0.990 210 D CA 1.852 55.840 54.000 -0.020 0.000 0.826 210 D CB -0.348 40.440 40.800 -0.020 0.000 0.971 210 D HN 0.557 nan 8.370 nan 0.000 0.453 211 A N 0.820 123.660 122.820 0.034 0.000 2.125 211 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 211 A C 2.182 179.855 177.584 0.148 0.000 1.156 211 A CA 1.864 53.958 52.037 0.094 0.000 0.671 211 A CB -0.341 18.709 19.000 0.083 0.000 0.794 211 A HN 0.254 nan 8.150 nan 0.000 0.459 212 A N 0.002 122.898 122.820 0.126 0.000 1.840 212 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 212 A C 2.157 179.861 177.584 0.200 0.000 1.198 212 A CA 1.295 53.472 52.037 0.234 0.000 0.608 212 A CB -0.468 18.657 19.000 0.208 0.000 0.839 212 A HN 0.467 nan 8.150 nan 0.000 0.443 213 R N -0.718 119.843 120.500 0.102 0.000 2.170 213 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 213 R C 2.436 178.736 176.300 0.000 0.000 1.145 213 R CA 1.729 57.864 56.100 0.058 0.000 0.984 213 R CB -0.233 30.077 30.300 0.016 0.000 0.869 213 R HN 0.753 nan 8.270 nan 0.000 0.455 214 Q N -0.919 118.847 119.800 -0.056 0.000 2.083 214 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 214 Q C 0.911 176.666 176.000 -0.408 0.000 0.969 214 Q CA 1.537 57.197 55.803 -0.238 0.000 0.838 214 Q CB 0.244 28.796 28.738 -0.310 0.000 0.900 214 Q HN 0.537 nan 8.270 nan 0.000 0.436 215 H N -2.583 116.400 119.070 -0.144 0.000 2.740 215 H HA 0.179 4.735 4.556 -0.000 0.000 0.265 215 H C -0.436 174.691 175.328 -0.335 0.000 0.978 215 H CA 0.061 55.942 56.048 -0.277 0.000 1.198 215 H CB 0.627 30.135 29.762 -0.424 0.000 1.467 215 H HN 0.062 nan 8.280 nan 0.000 0.511 216 F N 1.198 121.200 119.950 0.086 0.000 2.664 216 F HA 0.170 4.697 4.527 -0.000 0.000 0.322 216 F C 1.041 176.848 175.800 0.012 0.000 1.324 216 F CA -0.570 57.460 58.000 0.050 0.000 1.154 216 F CB 0.803 39.833 39.000 0.050 0.000 1.236 216 F HN 0.145 nan 8.300 nan 0.000 0.532 217 S N -0.649 115.126 115.700 0.124 0.000 2.439 217 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 217 S C 1.553 176.175 174.600 0.036 0.000 1.029 217 S CA 0.215 58.447 58.200 0.052 0.000 0.946 217 S CB -0.436 62.764 63.200 -0.001 0.000 0.797 217 S HN 0.413 nan 8.310 nan 0.000 0.504 218 G N 2.530 111.362 108.800 0.054 0.000 2.215 218 G HA2 0.286 4.246 3.960 -0.000 0.000 0.266 218 G HA3 0.286 4.246 3.960 -0.000 0.000 0.266 218 G C -0.189 174.698 174.900 -0.022 0.000 0.831 218 G CA -0.074 45.042 45.100 0.026 0.000 1.010 218 G HN 0.348 nan 8.290 nan 0.000 0.346 219 V N 2.657 122.510 119.914 -0.101 0.000 2.837 219 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 219 V C 0.642 176.559 176.094 -0.295 0.000 1.059 219 V CA -0.454 61.728 62.300 -0.197 0.000 1.004 219 V CB 1.924 33.583 31.823 -0.273 0.000 1.045 219 V HN 0.993 nan 8.190 nan 0.000 0.465 220 S N 1.509 117.054 115.700 -0.258 0.000 2.509 220 S HA 0.641 5.111 4.470 -0.000 0.000 0.297 220 S C 0.002 174.440 174.600 -0.271 0.000 1.118 220 S CA -0.528 57.559 58.200 -0.188 0.000 1.074 220 S CB 1.303 64.469 63.200 -0.057 0.000 1.038 220 S HN 0.410 nan 8.310 nan 0.000 0.498 221 F N 1.260 121.224 119.950 0.023 0.000 2.298 221 F HA 0.139 4.666 4.527 -0.000 0.000 0.282 221 F C 1.947 177.779 175.800 0.054 0.000 1.045 221 F CA 0.456 58.476 58.000 0.034 0.000 1.280 221 F CB -0.710 38.307 39.000 0.028 0.000 1.114 221 F HN 0.665 nan 8.300 nan 0.000 0.546 222 T N -1.450 113.265 114.554 0.268 0.000 2.788 222 T HA 0.029 4.379 4.350 -0.000 0.000 0.287 222 T C 0.777 175.581 174.700 0.173 0.000 1.007 222 T CA -0.206 62.022 62.100 0.214 0.000 1.005 222 T CB 0.430 69.377 68.868 0.131 0.000 1.012 222 T HN 0.447 nan 8.240 nan 0.000 0.530 223 Y N -0.173 120.160 120.300 0.056 0.000 2.373 223 Y HA 0.217 4.767 4.550 -0.000 0.000 0.293 223 Y C 2.325 178.247 175.900 0.037 0.000 1.129 223 Y CA 0.345 58.470 58.100 0.041 0.000 1.226 223 Y CB -0.431 38.050 38.460 0.035 0.000 1.000 223 Y HN 0.488 nan 8.280 nan 0.000 0.549 224 K N 1.017 120.930 120.400 -0.811 0.000 2.057 224 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 224 K C 1.774 178.237 176.600 -0.228 0.000 1.049 224 K CA 1.946 57.868 56.287 -0.609 0.000 0.931 224 K CB -0.194 31.981 32.500 -0.541 0.000 0.714 224 K HN 0.535 nan 8.250 nan 0.000 0.440 225 E N 0.646 120.766 120.200 -0.133 0.000 2.265 225 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 225 E C 0.999 177.580 176.600 -0.032 0.000 0.996 225 E CA 0.808 57.176 56.400 -0.053 0.000 0.832 225 E CB 0.029 29.725 29.700 -0.007 0.000 0.756 225 E HN 0.339 nan 8.360 nan 0.000 0.491 226 D N 0.003 120.390 120.400 -0.023 0.000 2.350 226 D HA 0.087 4.727 4.640 -0.000 0.000 0.213 226 D C 0.124 176.429 176.300 0.009 0.000 1.031 226 D CA 0.111 54.114 54.000 0.005 0.000 0.861 226 D CB 0.532 41.352 40.800 0.034 0.000 0.926 226 D HN 0.011 nan 8.370 nan 0.000 0.520 227 A N 1.339 124.152 122.820 -0.011 0.000 2.276 227 A HA 0.373 4.693 4.320 -0.000 0.000 0.316 227 A C -0.181 177.409 177.584 0.010 0.000 1.229 227 A CA -0.459 51.583 52.037 0.007 0.000 0.851 227 A CB 1.649 20.651 19.000 0.003 0.000 1.165 227 A HN 0.014 nan 8.150 nan 0.000 0.513 228 V N 5.889 125.823 119.914 0.033 0.000 2.427 228 V HA 0.399 4.519 4.120 -0.000 0.000 0.268 228 V C -1.779 174.356 176.094 0.068 0.000 1.046 228 V CA -1.656 60.675 62.300 0.050 0.000 0.970 228 V CB 0.834 32.693 31.823 0.061 0.000 1.001 228 V HN 0.861 nan 8.190 nan 0.000 0.476 229 P HA 0.263 nan 4.420 nan 0.000 0.271 229 P C -0.372 177.002 177.300 0.122 0.000 1.226 229 P CA -0.048 63.107 63.100 0.093 0.000 0.765 229 P CB 0.708 32.466 31.700 0.097 0.000 0.835 230 I N 3.475 124.100 120.570 0.091 0.000 2.441 230 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 230 I C 0.915 177.070 176.117 0.063 0.000 1.049 230 I CA -0.724 60.626 61.300 0.082 0.000 1.381 230 I CB 0.540 38.581 38.000 0.067 0.000 1.409 230 I HN 0.182 nan 8.210 nan 0.000 0.523 231 L N 7.970 129.213 121.223 0.034 0.000 2.395 231 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 231 L C -1.808 175.054 176.870 -0.013 0.000 1.133 231 L CA -1.694 53.135 54.840 -0.020 0.000 0.812 231 L CB 0.140 42.117 42.059 -0.137 0.000 1.125 231 L HN 0.434 nan 8.230 nan 0.000 0.452 232 P HA 0.113 nan 4.420 nan 0.000 0.271 232 P C -0.962 176.331 177.300 -0.012 0.000 1.220 232 P CA -0.459 62.641 63.100 0.000 0.000 0.768 232 P CB 0.477 32.180 31.700 0.004 0.000 0.848 233 R N 2.238 122.744 120.500 0.010 0.000 2.707 233 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 233 R C -0.684 175.633 176.300 0.030 0.000 1.083 233 R CA -0.601 55.508 56.100 0.015 0.000 1.182 233 R CB -0.112 30.215 30.300 0.045 0.000 1.084 233 R HN 0.348 nan 8.270 nan 0.000 0.528 234 C N 1.295 120.622 119.300 0.044 0.000 2.319 234 C HA 0.392 4.852 4.460 -0.000 0.000 0.335 234 C C 0.432 175.577 174.990 0.258 0.000 1.274 234 C CA -0.690 58.397 59.018 0.114 0.000 1.806 234 C CB 0.540 28.282 27.740 0.004 0.000 2.329 234 C HN 0.789 nan 8.230 nan 0.000 0.524 235 R N 2.684 123.323 120.500 0.232 0.000 2.254 235 R HA 0.362 4.702 4.340 -0.000 0.000 0.318 235 R C -0.761 175.676 176.300 0.228 0.000 1.031 235 R CA -0.309 55.916 56.100 0.207 0.000 0.905 235 R CB 0.441 30.807 30.300 0.109 0.000 1.050 235 R HN 0.687 nan 8.270 nan 0.000 0.456 236 F N 2.640 122.612 119.950 0.037 0.000 2.410 236 F HA 0.277 4.804 4.527 -0.000 0.000 0.334 236 F C -0.515 175.224 175.800 -0.101 0.000 1.134 236 F CA 0.577 58.494 58.000 -0.140 0.000 1.227 236 F CB 1.501 40.416 39.000 -0.142 0.000 1.194 236 F HN 0.429 nan 8.300 nan 0.000 0.571 237 T N 3.785 117.727 114.554 -1.020 0.000 3.143 237 T HA 0.366 4.716 4.350 -0.000 0.000 0.312 237 T C -0.277 173.984 174.700 -0.732 0.000 0.986 237 T CA -0.488 61.242 62.100 -0.618 0.000 1.024 237 T CB 1.029 69.682 68.868 -0.358 0.000 1.030 237 T HN 0.935 nan 8.240 nan 0.000 0.448 238 G N 2.977 111.550 108.800 -0.378 0.000 2.327 238 G HA2 0.466 4.426 3.960 -0.000 0.000 0.278 238 G HA3 0.466 4.426 3.960 -0.000 0.000 0.278 238 G C 0.094 174.814 174.900 -0.300 0.000 1.145 238 G CA -0.032 44.969 45.100 -0.165 0.000 1.097 238 G HN 0.888 nan 8.290 nan 0.000 0.430 239 S N 1.184 116.702 115.700 -0.302 0.000 2.661 239 S HA 0.731 5.201 4.470 -0.000 0.000 0.268 239 S C -0.954 173.524 174.600 -0.204 0.000 1.162 239 S CA -1.064 56.882 58.200 -0.423 0.000 0.817 239 S CB 2.006 65.006 63.200 -0.332 0.000 1.141 239 S HN 0.895 nan 8.310 nan 0.000 0.477 240 E N -0.089 119.995 120.200 -0.193 0.000 2.367 240 E HA 0.793 5.143 4.350 -0.000 0.000 0.273 240 E C -1.456 175.096 176.600 -0.080 0.000 0.903 240 E CA -1.139 55.237 56.400 -0.040 0.000 0.764 240 E CB 2.227 31.988 29.700 0.101 0.000 1.252 240 E HN 0.762 nan 8.360 nan 0.000 0.446 241 I N 1.064 121.596 120.570 -0.063 0.000 2.534 241 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 241 I C -1.507 174.563 176.117 -0.078 0.000 1.077 241 I CA -0.820 60.412 61.300 -0.113 0.000 1.051 241 I CB 1.387 39.275 38.000 -0.187 0.000 1.234 241 I HN 0.577 nan 8.210 nan 0.000 0.425 242 R N 6.590 127.044 120.500 -0.077 0.000 2.371 242 R HA 0.591 4.931 4.340 -0.000 0.000 0.312 242 R C -0.785 175.494 176.300 -0.035 0.000 0.980 242 R CA -0.713 55.370 56.100 -0.028 0.000 0.867 242 R CB 1.898 32.196 30.300 -0.004 0.000 1.163 242 R HN 0.647 nan 8.270 nan 0.000 0.492 243 A N 4.092 126.916 122.820 0.007 0.000 2.478 243 A HA 0.272 4.592 4.320 -0.000 0.000 0.327 243 A C 0.068 177.692 177.584 0.068 0.000 1.431 243 A CA -0.489 51.574 52.037 0.044 0.000 1.014 243 A CB 0.162 19.279 19.000 0.195 0.000 1.143 243 A HN 0.710 nan 8.150 nan 0.000 0.532 244 R N 1.675 122.200 120.500 0.041 0.000 2.486 244 R HA 0.491 4.831 4.340 -0.000 0.000 0.286 244 R C -1.525 174.802 176.300 0.046 0.000 0.999 244 R CA -0.286 55.841 56.100 0.045 0.000 0.993 244 R CB 0.863 31.182 30.300 0.032 0.000 1.084 244 R HN 0.550 nan 8.270 nan 0.000 0.487 245 D N 2.353 122.783 120.400 0.049 0.000 2.362 245 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 245 D C -0.737 175.589 176.300 0.044 0.000 1.326 245 D CA -0.378 53.648 54.000 0.043 0.000 0.927 245 D CB 0.786 41.614 40.800 0.047 0.000 1.501 245 D HN 0.535 nan 8.370 nan 0.000 0.519 246 D N 1.577 122.000 120.400 0.038 0.000 2.384 246 D HA -0.049 4.591 4.640 -0.000 0.000 0.222 246 D C 1.737 178.058 176.300 0.035 0.000 0.976 246 D CA 0.740 54.762 54.000 0.037 0.000 0.915 246 D CB 0.240 41.058 40.800 0.031 0.000 0.896 246 D HN 0.495 nan 8.370 nan 0.000 0.523 247 A N 0.038 122.878 122.820 0.033 0.000 2.119 247 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 247 A C 1.173 178.777 177.584 0.033 0.000 1.152 247 A CA 0.075 52.130 52.037 0.030 0.000 0.708 247 A CB -0.090 18.926 19.000 0.026 0.000 0.805 247 A HN 0.161 nan 8.150 nan 0.000 0.460 248 L N 0.646 121.893 121.223 0.041 0.000 2.371 248 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 248 L C -0.920 175.978 176.870 0.046 0.000 1.124 248 L CA -1.599 53.268 54.840 0.046 0.000 0.816 248 L CB 0.700 42.794 42.059 0.060 0.000 1.129 248 L HN 0.144 nan 8.230 nan 0.000 0.448 249 P HA -0.088 nan 4.420 nan 0.000 0.218 249 P C 0.164 177.482 177.300 0.029 0.000 1.149 249 P CA 1.126 64.245 63.100 0.031 0.000 0.817 249 P CB 0.216 31.927 31.700 0.018 0.000 0.785 250 V N -4.519 115.414 119.914 0.031 0.000 3.141 250 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 250 V C -0.828 175.318 176.094 0.087 0.000 1.157 250 V CA -1.425 60.889 62.300 0.023 0.000 1.041 250 V CB 1.371 33.132 31.823 -0.103 0.000 1.071 250 V HN 0.119 nan 8.190 nan 0.000 0.441 251 A N 0.273 123.142 122.820 0.081 0.000 2.337 251 A HA 0.832 5.152 4.320 -0.000 0.000 0.331 251 A C -0.674 176.943 177.584 0.055 0.000 1.137 251 A CA -0.634 51.471 52.037 0.114 0.000 0.807 251 A CB 1.022 20.087 19.000 0.108 0.000 1.250 251 A HN 1.023 nan 8.150 nan 0.000 0.468 252 H N 0.547 119.629 119.070 0.021 0.000 2.547 252 H HA 0.559 5.115 4.556 -0.000 0.000 0.342 252 H C -1.349 173.901 175.328 -0.130 0.000 1.048 252 H CA -0.299 55.746 56.048 -0.006 0.000 1.204 252 H CB 1.927 31.769 29.762 0.133 0.000 1.493 252 H HN 0.387 nan 8.280 nan 0.000 0.511 253 V N 2.093 121.808 119.914 -0.332 0.000 2.709 253 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 253 V C -0.463 175.424 176.094 -0.344 0.000 1.062 253 V CA -0.760 61.260 62.300 -0.466 0.000 0.901 253 V CB 1.772 33.040 31.823 -0.925 0.000 1.003 253 V HN 0.899 nan 8.190 nan 0.000 0.425 254 A N 4.442 127.130 122.820 -0.219 0.000 2.422 254 A HA 0.949 5.269 4.320 -0.000 0.000 0.302 254 A C -1.638 175.782 177.584 -0.273 0.000 1.041 254 A CA -0.488 51.420 52.037 -0.216 0.000 0.708 254 A CB 1.663 20.488 19.000 -0.292 0.000 1.257 254 A HN 0.837 nan 8.150 nan 0.000 0.414 255 L N 1.646 122.589 121.223 -0.466 0.000 2.431 255 L HA 0.945 5.285 4.340 -0.000 0.000 0.266 255 L C -0.289 176.472 176.870 -0.182 0.000 0.978 255 L CA 0.262 54.861 54.840 -0.401 0.000 0.822 255 L CB 1.968 43.578 42.059 -0.748 0.000 1.310 255 L HN 1.491 nan 8.230 nan 0.000 0.409 256 A N 3.207 126.105 122.820 0.131 0.000 2.608 256 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 256 A C -1.448 176.332 177.584 0.327 0.000 1.066 256 A CA -0.140 52.072 52.037 0.292 0.000 0.676 256 A CB 1.315 20.502 19.000 0.312 0.000 1.277 256 A HN 1.146 nan 8.150 nan 0.000 0.413 257 V N -1.324 118.701 119.914 0.184 0.000 3.096 257 V HA 0.731 4.851 4.120 -0.000 0.000 0.319 257 V C 0.269 176.106 176.094 -0.428 0.000 1.103 257 V CA -0.825 61.446 62.300 -0.048 0.000 1.016 257 V CB 1.416 33.190 31.823 -0.080 0.000 1.090 257 V HN 1.015 nan 8.190 nan 0.000 0.449 258 E N 0.666 120.245 120.200 -1.034 0.000 2.360 258 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 258 E C 0.302 176.768 176.600 -0.223 0.000 1.022 258 E CA 0.171 56.027 56.400 -0.905 0.000 0.887 258 E CB 1.029 30.121 29.700 -1.012 0.000 0.990 258 E HN 1.084 nan 8.360 nan 0.000 0.426 259 G N 3.370 112.136 108.800 -0.057 0.000 2.504 259 G HA2 0.223 4.183 3.960 -0.000 0.000 0.288 259 G HA3 0.223 4.183 3.960 -0.000 0.000 0.288 259 G C -1.727 173.207 174.900 0.056 0.000 1.182 259 G CA -0.953 44.151 45.100 0.006 0.000 0.894 259 G HN 0.505 nan 8.290 nan 0.000 0.521 260 P HA 0.139 nan 4.420 nan 0.000 0.224 260 P C 0.771 178.101 177.300 0.050 0.000 1.157 260 P CA 1.190 64.350 63.100 0.099 0.000 0.799 260 P CB 0.446 32.170 31.700 0.040 0.000 0.809 261 G N -0.548 108.225 108.800 -0.044 0.000 2.911 261 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 261 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 261 G C 0.071 174.969 174.900 -0.003 0.000 1.136 261 G CA -0.411 44.662 45.100 -0.044 0.000 0.764 261 G HN -0.004 nan 8.290 nan 0.000 0.626 262 W N 1.203 122.535 121.300 0.053 0.000 2.262 262 W HA -0.275 4.385 4.660 -0.000 0.000 0.349 262 W C 2.963 179.569 176.519 0.145 0.000 1.437 262 W CA 3.336 60.689 57.345 0.013 0.000 1.392 262 W CB -0.717 28.644 29.460 -0.165 0.000 1.078 262 W HN 1.270 nan 8.180 nan 0.000 0.470 263 A N -0.585 122.468 122.820 0.388 0.000 1.948 263 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 263 A C 1.048 178.804 177.584 0.286 0.000 1.177 263 A CA 1.584 53.827 52.037 0.342 0.000 0.636 263 A CB -0.902 18.238 19.000 0.233 0.000 0.815 263 A HN 0.225 nan 8.150 nan 0.000 0.449 264 D N -0.480 120.048 120.400 0.212 0.000 2.493 264 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 264 D C -1.563 174.833 176.300 0.161 0.000 1.142 264 D CA -1.274 52.820 54.000 0.157 0.000 0.872 264 D CB 1.036 41.904 40.800 0.113 0.000 1.173 264 D HN 0.047 nan 8.370 nan 0.000 0.467 265 P HA -0.088 nan 4.420 nan 0.000 0.217 265 P C 0.732 178.084 177.300 0.088 0.000 1.150 265 P CA 0.621 63.803 63.100 0.136 0.000 0.832 265 P CB 0.318 32.083 31.700 0.107 0.000 0.787 266 D N -0.778 119.645 120.400 0.039 0.000 2.203 266 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 266 D C 1.616 177.836 176.300 -0.133 0.000 0.997 266 D CA 0.876 54.847 54.000 -0.048 0.000 0.863 266 D CB -0.879 39.879 40.800 -0.070 0.000 0.928 266 D HN 0.171 nan 8.370 nan 0.000 0.458 267 N N 0.418 119.050 118.700 -0.112 0.000 2.184 267 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 267 N C 1.950 177.399 175.510 -0.102 0.000 1.011 267 N CA 0.590 53.530 53.050 -0.183 0.000 0.867 267 N CB -0.114 38.344 38.487 -0.048 0.000 0.993 267 N HN 0.154 nan 8.380 nan 0.000 0.433 268 V N 0.718 120.662 119.914 0.050 0.000 2.237 268 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 268 V C 2.518 178.643 176.094 0.052 0.000 1.046 268 V CA 1.270 63.626 62.300 0.093 0.000 1.007 268 V CB -0.653 31.242 31.823 0.120 0.000 0.638 268 V HN 0.043 nan 8.190 nan 0.000 0.445 269 V N -0.243 119.674 119.914 0.006 0.000 2.287 269 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 269 V C 2.394 178.464 176.094 -0.040 0.000 1.053 269 V CA 2.049 64.343 62.300 -0.009 0.000 1.027 269 V CB -0.622 31.183 31.823 -0.031 0.000 0.646 269 V HN 0.434 nan 8.190 nan 0.000 0.447 270 L N -0.817 120.311 121.223 -0.158 0.000 2.043 270 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 270 L C 2.514 179.412 176.870 0.046 0.000 1.075 270 L CA 2.167 56.891 54.840 -0.192 0.000 0.752 270 L CB -0.687 41.120 42.059 -0.420 0.000 0.891 270 L HN 0.469 nan 8.230 nan 0.000 0.432 271 H N -1.839 117.272 119.070 0.068 0.000 2.326 271 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 271 H C 2.272 177.653 175.328 0.090 0.000 1.081 271 H CA 1.308 57.404 56.048 0.081 0.000 1.334 271 H CB 0.040 29.800 29.762 -0.002 0.000 1.385 271 H HN 0.042 nan 8.280 nan 0.000 0.504 272 V N 0.933 120.956 119.914 0.183 0.000 2.380 272 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 272 V C 2.515 178.692 176.094 0.138 0.000 1.063 272 V CA 1.634 64.014 62.300 0.132 0.000 1.055 272 V CB -0.910 30.966 31.823 0.088 0.000 0.657 272 V HN 0.573 nan 8.190 nan 0.000 0.455 273 A N 0.317 123.223 122.820 0.143 0.000 1.841 273 A HA -0.268 4.052 4.320 -0.000 0.000 0.214 273 A C 2.040 179.754 177.584 0.216 0.000 1.195 273 A CA 2.157 54.293 52.037 0.165 0.000 0.611 273 A CB -0.942 18.156 19.000 0.164 0.000 0.835 273 A HN 0.638 nan 8.150 nan 0.000 0.443 274 N N 0.059 118.919 118.700 0.268 0.000 2.334 274 N HA -0.116 4.624 4.740 -0.000 0.000 0.187 274 N C 1.708 177.332 175.510 0.189 0.000 1.016 274 N CA 0.751 53.931 53.050 0.218 0.000 0.879 274 N CB -0.194 38.402 38.487 0.182 0.000 0.965 274 N HN 0.545 nan 8.380 nan 0.000 0.438 275 A N 0.774 123.709 122.820 0.191 0.000 2.015 275 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 275 A C 2.024 179.658 177.584 0.084 0.000 1.163 275 A CA 0.816 52.958 52.037 0.174 0.000 0.646 275 A CB -0.304 18.823 19.000 0.210 0.000 0.806 275 A HN 0.199 nan 8.150 nan 0.000 0.448 276 I N -0.518 120.112 120.570 0.101 0.000 2.162 276 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 276 I C 2.248 178.408 176.117 0.072 0.000 1.076 276 I CA 1.193 62.536 61.300 0.073 0.000 1.353 276 I CB -0.337 37.713 38.000 0.083 0.000 1.063 276 I HN 0.239 nan 8.210 nan 0.000 0.408 277 I N 0.436 121.071 120.570 0.109 0.000 2.315 277 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 277 I C 1.821 178.050 176.117 0.186 0.000 1.117 277 I CA 0.957 62.323 61.300 0.111 0.000 1.404 277 I CB -1.050 37.009 38.000 0.099 0.000 1.071 277 I HN 0.504 nan 8.210 nan 0.000 0.419 278 G N 1.876 110.770 108.800 0.156 0.000 2.596 278 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 278 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 278 G C 0.169 175.162 174.900 0.156 0.000 1.240 278 G CA 0.659 45.830 45.100 0.118 0.000 0.985 278 G HN 0.643 nan 8.290 nan 0.000 0.555 279 R N -2.061 118.386 120.500 -0.089 0.000 2.716 279 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 279 R C -1.253 174.528 176.300 -0.866 0.000 1.028 279 R CA -1.046 54.704 56.100 -0.583 0.000 0.883 279 R CB 1.404 31.577 30.300 -0.211 0.000 1.250 279 R HN 1.336 nan 8.270 nan 0.000 0.465 280 Y N 0.472 119.855 120.300 -1.529 0.000 2.615 280 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 280 Y C -2.036 173.170 175.900 -1.157 0.000 1.089 280 Y CA -0.658 56.560 58.100 -1.470 0.000 1.049 280 Y CB 2.696 40.570 38.460 -0.976 0.000 1.296 280 Y HN 0.978 nan 8.280 nan 0.000 0.470 281 D N 1.852 120.909 120.400 -2.239 0.000 2.633 281 D HA 0.207 4.847 4.640 -0.000 0.000 0.198 281 D C -0.361 175.306 176.300 -1.055 0.000 1.273 281 D CA -0.490 52.833 54.000 -1.129 0.000 0.830 281 D CB 1.029 41.592 40.800 -0.395 0.000 1.771 281 D HN 0.649 nan 8.370 nan 0.000 0.547 282 R N 1.166 121.280 120.500 -0.643 0.000 2.477 282 R HA -0.185 4.155 4.340 -0.000 0.000 0.262 282 R C 1.125 177.371 176.300 -0.090 0.000 1.231 282 R CA 2.046 58.008 56.100 -0.231 0.000 1.089 282 R CB -0.547 29.739 30.300 -0.023 0.000 0.846 282 R HN 0.645 nan 8.270 nan 0.000 0.510 283 T N -3.526 111.010 114.554 -0.030 0.000 3.092 283 T HA 0.160 4.510 4.350 -0.000 0.000 0.258 283 T C 0.125 174.900 174.700 0.124 0.000 1.031 283 T CA -0.485 61.650 62.100 0.059 0.000 0.925 283 T CB 0.057 68.951 68.868 0.044 0.000 1.036 283 T HN -0.157 nan 8.240 nan 0.000 0.544 284 F N 2.235 122.055 119.950 -0.218 0.000 2.467 284 F HA 0.591 5.118 4.527 -0.000 0.000 0.362 284 F C 1.665 177.444 175.800 -0.035 0.000 1.090 284 F CA -1.133 56.789 58.000 -0.129 0.000 1.202 284 F CB 0.881 39.785 39.000 -0.160 0.000 1.113 284 F HN 0.180 nan 8.300 nan 0.000 0.541 285 G N 2.160 111.013 108.800 0.088 0.000 2.511 285 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 285 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 285 G C 1.776 176.743 174.900 0.113 0.000 1.133 285 G CA 0.576 45.723 45.100 0.078 0.000 0.792 285 G HN 0.878 nan 8.290 nan 0.000 0.539 286 G N 0.780 109.666 108.800 0.142 0.000 2.469 286 G HA2 0.182 4.142 3.960 -0.000 0.000 0.220 286 G HA3 0.182 4.142 3.960 -0.000 0.000 0.220 286 G C 1.480 176.468 174.900 0.145 0.000 1.136 286 G CA 1.006 46.200 45.100 0.156 0.000 0.759 286 G HN 1.231 nan 8.290 nan 0.000 0.562 287 G N 0.956 109.859 108.800 0.172 0.000 2.627 287 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.312 287 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.312 287 G C 1.206 176.083 174.900 -0.038 0.000 1.299 287 G CA 1.612 46.770 45.100 0.097 0.000 0.989 287 G HN 1.054 nan 8.290 nan 0.000 0.547 288 K N -0.148 120.133 120.400 -0.198 0.000 2.442 288 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 288 K C 1.761 178.130 176.600 -0.386 0.000 1.045 288 K CA 2.356 58.443 56.287 -0.333 0.000 0.937 288 K CB -0.277 31.971 32.500 -0.419 0.000 0.757 288 K HN 0.746 nan 8.250 nan 0.000 0.474 289 H N 0.062 119.134 119.070 0.003 0.000 2.622 289 H HA 0.274 4.830 4.556 -0.000 0.000 0.269 289 H C 0.111 175.449 175.328 0.017 0.000 0.977 289 H CA -0.711 55.340 56.048 0.005 0.000 1.179 289 H CB 0.280 30.048 29.762 0.009 0.000 1.458 289 H HN -0.035 nan 8.280 nan 0.000 0.531 290 L N 0.815 122.099 121.223 0.101 0.000 2.536 290 L HA -0.141 4.199 4.340 -0.000 0.000 0.294 290 L C 1.147 178.056 176.870 0.065 0.000 1.257 290 L CA 0.146 55.047 54.840 0.100 0.000 0.850 290 L CB 0.584 42.711 42.059 0.112 0.000 1.105 290 L HN 0.286 nan 8.230 nan 0.000 0.517 291 S N -0.097 115.637 115.700 0.057 0.000 2.436 291 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 291 S C 0.914 175.527 174.600 0.021 0.000 1.014 291 S CA 0.426 58.647 58.200 0.035 0.000 0.950 291 S CB 0.047 63.264 63.200 0.028 0.000 0.784 291 S HN 0.695 nan 8.310 nan 0.000 0.504 292 S N 1.828 117.545 115.700 0.028 0.000 2.443 292 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 292 S C 1.173 175.776 174.600 0.005 0.000 1.206 292 S CA -0.571 57.647 58.200 0.031 0.000 1.074 292 S CB 0.234 63.480 63.200 0.076 0.000 0.963 292 S HN 0.303 nan 8.310 nan 0.000 0.501 293 R N 2.846 123.335 120.500 -0.018 0.000 2.113 293 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 293 R C 2.053 178.297 176.300 -0.094 0.000 1.142 293 R CA 1.834 57.902 56.100 -0.054 0.000 0.953 293 R CB -0.553 29.712 30.300 -0.058 0.000 0.860 293 R HN 0.653 nan 8.270 nan 0.000 0.438 294 L N 0.718 121.873 121.223 -0.112 0.000 2.046 294 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 294 L C 2.279 179.081 176.870 -0.112 0.000 1.077 294 L CA 1.998 56.706 54.840 -0.220 0.000 0.747 294 L CB -0.765 41.016 42.059 -0.465 0.000 0.896 294 L HN 0.171 nan 8.230 nan 0.000 0.432 295 A N -0.305 122.552 122.820 0.061 0.000 1.883 295 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 295 A C 2.467 179.861 177.584 -0.316 0.000 1.186 295 A CA 2.220 54.211 52.037 -0.078 0.000 0.624 295 A CB -1.310 17.687 19.000 -0.005 0.000 0.822 295 A HN 0.614 nan 8.150 nan 0.000 0.444 296 A N -0.064 122.644 122.820 -0.186 0.000 1.841 296 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 296 A C 2.178 179.611 177.584 -0.253 0.000 1.199 296 A CA 1.703 53.618 52.037 -0.203 0.000 0.621 296 A CB -0.949 17.971 19.000 -0.133 0.000 0.835 296 A HN 0.503 nan 8.150 nan 0.000 0.445 297 L N -0.714 120.393 121.223 -0.194 0.000 2.021 297 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 297 L C 3.109 179.862 176.870 -0.194 0.000 1.074 297 L CA 1.397 56.154 54.840 -0.139 0.000 0.760 297 L CB -0.778 41.249 42.059 -0.053 0.000 0.889 297 L HN 0.495 nan 8.230 nan 0.000 0.433 298 A N -0.362 122.289 122.820 -0.282 0.000 1.917 298 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 298 A C 2.298 179.645 177.584 -0.395 0.000 1.182 298 A CA 2.343 54.164 52.037 -0.359 0.000 0.633 298 A CB -0.845 17.848 19.000 -0.512 0.000 0.819 298 A HN 0.248 nan 8.150 nan 0.000 0.448 299 V N -0.314 119.321 119.914 -0.465 0.000 2.302 299 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 299 V C 2.502 178.431 176.094 -0.276 0.000 1.036 299 V CA 1.979 64.075 62.300 -0.341 0.000 1.020 299 V CB -0.825 30.819 31.823 -0.298 0.000 0.657 299 V HN 0.804 nan 8.190 nan 0.000 0.453 300 E N -0.017 119.972 120.200 -0.352 0.000 2.097 300 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 300 E C 1.727 178.017 176.600 -0.518 0.000 1.000 300 E CA 1.760 57.880 56.400 -0.467 0.000 0.804 300 E CB -0.089 29.227 29.700 -0.639 0.000 0.740 300 E HN 0.736 nan 8.360 nan 0.000 0.454 301 H N -0.003 118.981 119.070 -0.143 0.000 2.520 301 H HA 0.184 4.740 4.556 -0.000 0.000 0.284 301 H C -0.047 175.202 175.328 -0.132 0.000 1.037 301 H CA 0.175 56.146 56.048 -0.128 0.000 1.168 301 H CB 0.669 30.353 29.762 -0.129 0.000 1.497 301 H HN 0.064 nan 8.280 nan 0.000 0.547 302 K N 0.998 121.351 120.400 -0.078 0.000 3.148 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 302 K C 1.027 177.570 176.600 -0.095 0.000 0.996 302 K CA 0.133 56.364 56.287 -0.093 0.000 0.737 302 K CB -2.002 30.457 32.500 -0.070 0.000 1.308 302 K HN 0.415 nan 8.250 nan 0.000 0.470 303 L N -1.456 119.696 121.223 -0.117 0.000 2.291 303 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 303 L C 1.454 178.235 176.870 -0.147 0.000 1.120 303 L CA 1.195 55.948 54.840 -0.145 0.000 0.799 303 L CB -0.140 41.800 42.059 -0.199 0.000 0.925 303 L HN 0.658 nan 8.230 nan 0.000 0.446 304 C N -5.380 113.858 119.300 -0.103 0.000 3.216 304 C HA 0.246 4.706 4.460 -0.000 0.000 0.346 304 C C 1.282 176.295 174.990 0.038 0.000 1.384 304 C CA -0.987 58.031 59.018 0.000 0.000 1.208 304 C CB 0.966 28.720 27.740 0.023 0.000 1.483 304 C HN 0.157 nan 8.230 nan 0.000 0.453 305 H N 0.753 119.881 119.070 0.098 0.000 2.525 305 H HA 0.273 4.829 4.556 -0.000 0.000 0.275 305 H C 1.028 176.389 175.328 0.056 0.000 0.984 305 H CA 1.659 57.756 56.048 0.082 0.000 1.264 305 H CB 0.604 30.389 29.762 0.038 0.000 1.432 305 H HN 1.008 nan 8.280 nan 0.000 0.549 306 S N -0.239 115.590 115.700 0.215 0.000 2.645 306 S HA 0.404 4.874 4.470 -0.000 0.000 0.268 306 S C -1.681 173.048 174.600 0.216 0.000 1.110 306 S CA -0.976 57.278 58.200 0.088 0.000 0.823 306 S CB 1.441 64.653 63.200 0.021 0.000 1.091 306 S HN 0.219 nan 8.310 nan 0.000 0.466 307 F N -0.657 119.340 119.950 0.078 0.000 2.725 307 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 307 F C -1.800 174.089 175.800 0.149 0.000 1.132 307 F CA -0.658 57.414 58.000 0.121 0.000 0.957 307 F CB 0.958 40.005 39.000 0.079 0.000 1.286 307 F HN 1.003 nan 8.300 nan 0.000 0.440 308 Q N 1.200 121.357 119.800 0.595 0.000 2.379 308 Q HA 0.696 5.036 4.340 -0.000 0.000 0.278 308 Q C -1.520 174.807 176.000 0.546 0.000 1.068 308 Q CA -0.972 55.118 55.803 0.479 0.000 0.816 308 Q CB 2.655 31.659 28.738 0.443 0.000 1.387 308 Q HN 0.894 nan 8.270 nan 0.000 0.413 309 T N -0.540 114.244 114.554 0.384 0.000 2.929 309 T HA 0.821 5.171 4.350 -0.000 0.000 0.284 309 T C -0.395 174.425 174.700 0.199 0.000 1.014 309 T CA -0.603 61.601 62.100 0.174 0.000 1.051 309 T CB 0.589 69.535 68.868 0.131 0.000 1.028 309 T HN 0.601 nan 8.240 nan 0.000 0.485 310 F N -0.461 119.550 119.950 0.102 0.000 2.631 310 F HA 0.753 5.280 4.527 -0.000 0.000 0.308 310 F C -0.836 174.942 175.800 -0.037 0.000 1.097 310 F CA -1.260 56.798 58.000 0.096 0.000 0.952 310 F CB 1.717 40.844 39.000 0.211 0.000 1.307 310 F HN 0.558 nan 8.300 nan 0.000 0.450 311 N N 1.074 119.979 118.700 0.341 0.000 2.765 311 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 311 N C -1.436 174.158 175.510 0.139 0.000 1.750 311 N CA -0.186 52.990 53.050 0.210 0.000 0.827 311 N CB 0.898 39.401 38.487 0.026 0.000 1.200 311 N HN 0.718 nan 8.380 nan 0.000 0.494 312 T N 1.213 115.879 114.554 0.187 0.000 2.761 312 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 312 T C 0.062 174.567 174.700 -0.325 0.000 0.931 312 T CA 0.502 62.563 62.100 -0.064 0.000 1.164 312 T CB 0.044 68.909 68.868 -0.005 0.000 0.876 312 T HN 0.215 nan 8.240 nan 0.000 0.534 313 S N 2.710 118.008 115.700 -0.669 0.000 2.654 313 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 313 S C -0.873 173.017 174.600 -1.184 0.000 1.180 313 S CA -0.603 56.983 58.200 -1.024 0.000 1.021 313 S CB 0.762 62.915 63.200 -1.745 0.000 1.018 313 S HN 0.622 nan 8.310 nan 0.000 0.532 314 Y N -0.526 119.489 120.300 -0.475 0.000 2.705 314 Y HA 0.229 4.779 4.550 -0.000 0.000 0.332 314 Y C 1.756 177.718 175.900 0.103 0.000 1.157 314 Y CA -0.844 57.228 58.100 -0.047 0.000 1.091 314 Y CB 0.996 39.452 38.460 -0.006 0.000 1.301 314 Y HN 0.724 nan 8.280 nan 0.000 0.488 315 S N -0.180 115.812 115.700 0.487 0.000 2.359 315 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 315 S C 0.886 175.628 174.600 0.237 0.000 1.039 315 S CA 2.061 60.488 58.200 0.378 0.000 1.042 315 S CB -0.334 63.017 63.200 0.252 0.000 0.915 315 S HN 0.861 nan 8.310 nan 0.000 0.439 316 D N -0.678 119.826 120.400 0.174 0.000 2.469 316 D HA 0.246 4.886 4.640 -0.000 0.000 0.213 316 D C 0.798 177.178 176.300 0.134 0.000 1.135 316 D CA 0.294 54.373 54.000 0.130 0.000 0.834 316 D CB 0.593 41.449 40.800 0.093 0.000 1.009 316 D HN 0.451 nan 8.370 nan 0.000 0.507 317 T N -1.565 113.088 114.554 0.165 0.000 2.606 317 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 317 T C -1.143 173.693 174.700 0.227 0.000 1.074 317 T CA 0.223 62.447 62.100 0.208 0.000 1.140 317 T CB 1.382 70.432 68.868 0.303 0.000 1.631 317 T HN 0.328 nan 8.240 nan 0.000 0.464 318 G N -0.143 108.871 108.800 0.356 0.000 2.315 318 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 318 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 318 G C -2.453 172.645 174.900 0.330 0.000 1.300 318 G CA -0.679 44.596 45.100 0.292 0.000 0.843 318 G HN 0.751 nan 8.290 nan 0.000 0.527 319 L N 0.302 121.687 121.223 0.270 0.000 2.441 319 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 319 L C -1.533 175.584 176.870 0.412 0.000 0.973 319 L CA -0.559 54.472 54.840 0.319 0.000 0.842 319 L CB 2.213 44.492 42.059 0.367 0.000 1.239 319 L HN 0.558 nan 8.230 nan 0.000 0.406 320 F N 3.330 123.357 119.950 0.130 0.000 2.382 320 F HA 0.780 5.307 4.527 -0.000 0.000 0.361 320 F C 0.195 175.987 175.800 -0.014 0.000 1.109 320 F CA -0.027 57.984 58.000 0.019 0.000 1.031 320 F CB 1.286 40.196 39.000 -0.150 0.000 1.234 320 F HN 0.446 nan 8.300 nan 0.000 0.445 321 G N 4.240 112.625 108.800 -0.692 0.000 2.694 321 G HA2 0.530 4.490 3.960 -0.000 0.000 0.246 321 G HA3 0.530 4.490 3.960 -0.000 0.000 0.246 321 G C -1.758 172.535 174.900 -1.011 0.000 1.205 321 G CA -0.283 44.553 45.100 -0.440 0.000 0.891 321 G HN 0.756 nan 8.290 nan 0.000 0.515 322 F N -1.229 118.342 119.950 -0.633 0.000 2.686 322 F HA 0.831 5.358 4.527 -0.000 0.000 0.311 322 F C -1.137 174.743 175.800 0.133 0.000 1.128 322 F CA -1.257 56.549 58.000 -0.323 0.000 0.946 322 F CB 1.788 40.630 39.000 -0.263 0.000 1.336 322 F HN 0.772 nan 8.300 nan 0.000 0.457 323 H N 1.379 120.744 119.070 0.492 0.000 2.806 323 H HA 0.689 5.245 4.556 -0.000 0.000 0.367 323 H C -2.222 173.385 175.328 0.465 0.000 1.136 323 H CA -0.910 55.335 56.048 0.328 0.000 1.178 323 H CB 2.569 32.562 29.762 0.384 0.000 1.718 323 H HN 0.853 nan 8.280 nan 0.000 0.540 324 F N 1.818 121.589 119.950 -0.298 0.000 2.654 324 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 324 F C -2.232 173.321 175.800 -0.412 0.000 1.108 324 F CA -0.973 56.864 58.000 -0.272 0.000 0.957 324 F CB 0.704 39.709 39.000 0.008 0.000 1.309 324 F HN 0.145 nan 8.300 nan 0.000 0.446 325 V N 2.175 122.077 119.914 -0.021 0.000 2.448 325 V HA 0.953 5.073 4.120 -0.000 0.000 0.295 325 V C -0.079 176.133 176.094 0.198 0.000 1.025 325 V CA -0.158 62.032 62.300 -0.184 0.000 0.859 325 V CB 0.570 32.180 31.823 -0.355 0.000 0.988 325 V HN 1.323 nan 8.190 nan 0.000 0.431 326 A N 3.261 126.216 122.820 0.225 0.000 2.564 326 A HA 0.768 5.088 4.320 -0.000 0.000 0.288 326 A C -1.224 176.498 177.584 0.230 0.000 1.164 326 A CA -0.767 51.450 52.037 0.301 0.000 0.712 326 A CB 1.357 20.513 19.000 0.259 0.000 1.303 326 A HN 0.671 nan 8.150 nan 0.000 0.418 327 D N 1.249 121.784 120.400 0.225 0.000 2.283 327 D HA 0.304 4.944 4.640 -0.000 0.000 0.248 327 D C -1.370 174.998 176.300 0.113 0.000 1.072 327 D CA -1.075 53.024 54.000 0.166 0.000 0.929 327 D CB 1.075 41.971 40.800 0.160 0.000 1.182 327 D HN 0.244 nan 8.370 nan 0.000 0.433 328 P HA -0.166 nan 4.420 nan 0.000 0.218 328 P C 1.194 178.529 177.300 0.058 0.000 1.152 328 P CA 1.211 64.354 63.100 0.072 0.000 0.857 328 P CB 0.342 32.077 31.700 0.058 0.000 0.787 329 L N -0.713 120.537 121.223 0.046 0.000 2.607 329 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 329 L C 1.704 178.579 176.870 0.008 0.000 1.123 329 L CA 0.676 55.529 54.840 0.023 0.000 0.890 329 L CB -0.373 41.693 42.059 0.013 0.000 1.103 329 L HN 0.079 nan 8.230 nan 0.000 0.468 330 S N -2.147 113.564 115.700 0.019 0.000 2.749 330 S HA 0.254 4.724 4.470 -0.000 0.000 0.246 330 S C 1.329 175.918 174.600 -0.017 0.000 1.023 330 S CA -0.423 57.767 58.200 -0.017 0.000 1.012 330 S CB -0.026 63.156 63.200 -0.031 0.000 0.942 330 S HN 0.240 nan 8.310 nan 0.000 0.531 331 I N 1.673 122.273 120.570 0.050 0.000 2.179 331 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 331 I C 2.536 178.691 176.117 0.063 0.000 1.088 331 I CA 1.833 63.208 61.300 0.125 0.000 1.357 331 I CB -0.454 37.655 38.000 0.182 0.000 1.051 331 I HN 0.338 nan 8.210 nan 0.000 0.409 332 D N 1.186 121.606 120.400 0.033 0.000 2.078 332 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 332 D C 1.806 178.100 176.300 -0.010 0.000 0.990 332 D CA 1.584 55.595 54.000 0.020 0.000 0.827 332 D CB -0.033 40.763 40.800 -0.008 0.000 0.975 332 D HN 0.169 nan 8.370 nan 0.000 0.451 333 D N -0.497 119.859 120.400 -0.073 0.000 2.133 333 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 333 D C 1.954 178.196 176.300 -0.097 0.000 0.997 333 D CA 0.862 54.807 54.000 -0.092 0.000 0.840 333 D CB -0.414 40.293 40.800 -0.155 0.000 0.947 333 D HN 0.248 nan 8.370 nan 0.000 0.452 334 M N 0.369 119.835 119.600 -0.225 0.000 2.065 334 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 334 M C 2.108 178.118 176.300 -0.485 0.000 1.071 334 M CA 1.463 56.480 55.300 -0.471 0.000 1.109 334 M CB -0.653 31.471 32.600 -0.793 0.000 1.313 334 M HN 0.031 nan 8.290 nan 0.000 0.408 335 M N -0.305 119.119 119.600 -0.293 0.000 2.065 335 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 335 M C 1.977 178.217 176.300 -0.100 0.000 1.069 335 M CA 1.993 57.264 55.300 -0.049 0.000 1.110 335 M CB -1.096 31.610 32.600 0.176 0.000 1.328 335 M HN 0.424 nan 8.290 nan 0.000 0.405 336 F N 0.293 120.142 119.950 -0.169 0.000 2.063 336 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 336 F C 2.193 177.865 175.800 -0.213 0.000 1.109 336 F CA 2.277 60.178 58.000 -0.165 0.000 1.212 336 F CB -0.952 37.956 39.000 -0.153 0.000 0.973 336 F HN 0.321 nan 8.300 nan 0.000 0.480 337 C N 0.609 119.791 119.300 -0.198 0.000 2.429 337 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 337 C C 3.144 177.842 174.990 -0.486 0.000 1.262 337 C CA 0.986 59.809 59.018 -0.325 0.000 1.733 337 C CB -1.922 25.687 27.740 -0.218 0.000 2.010 337 C HN 0.699 nan 8.230 nan 0.000 0.483 338 A N 0.502 122.971 122.820 -0.584 0.000 1.841 338 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 338 A C 2.086 179.242 177.584 -0.712 0.000 1.199 338 A CA 1.872 53.392 52.037 -0.860 0.000 0.621 338 A CB -0.894 17.414 19.000 -1.153 0.000 0.835 338 A HN 0.736 nan 8.150 nan 0.000 0.445 339 Q N -0.745 118.760 119.800 -0.491 0.000 2.248 339 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 339 Q C 2.105 177.961 176.000 -0.241 0.000 0.984 339 Q CA 1.149 56.785 55.803 -0.278 0.000 0.875 339 Q CB -0.523 28.104 28.738 -0.184 0.000 0.910 339 Q HN 0.731 nan 8.270 nan 0.000 0.433 340 G N 1.460 110.015 108.800 -0.408 0.000 2.446 340 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 340 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 340 G C 1.284 176.079 174.900 -0.176 0.000 1.168 340 G CA 0.622 45.512 45.100 -0.350 0.000 0.771 340 G HN 0.216 nan 8.290 nan 0.000 0.551 341 E N 0.040 120.117 120.200 -0.205 0.000 2.110 341 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 341 E C 2.180 178.847 176.600 0.112 0.000 0.988 341 E CA 0.618 56.962 56.400 -0.092 0.000 0.804 341 E CB -0.318 29.270 29.700 -0.188 0.000 0.745 341 E HN 0.587 nan 8.360 nan 0.000 0.458 342 W N 0.699 121.953 121.300 -0.077 0.000 2.355 342 W HA -0.085 4.575 4.660 -0.000 0.000 0.309 342 W C 2.189 178.741 176.519 0.055 0.000 1.206 342 W CA 0.779 58.145 57.345 0.036 0.000 1.284 342 W CB -0.675 28.842 29.460 0.095 0.000 1.145 342 W HN 0.087 nan 8.180 nan 0.000 0.502 343 M N -0.497 119.263 119.600 0.267 0.000 2.159 343 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 343 M C 2.077 178.464 176.300 0.145 0.000 1.063 343 M CA 1.424 56.850 55.300 0.211 0.000 1.110 343 M CB -1.589 31.090 32.600 0.132 0.000 1.374 343 M HN 0.051 nan 8.290 nan 0.000 0.411 344 R N 0.509 121.058 120.500 0.082 0.000 2.096 344 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 344 R C 2.164 178.505 176.300 0.068 0.000 1.127 344 R CA 1.107 57.235 56.100 0.046 0.000 0.968 344 R CB -0.250 30.054 30.300 0.006 0.000 0.861 344 R HN 0.355 nan 8.270 nan 0.000 0.440 345 L N -0.111 121.173 121.223 0.103 0.000 2.012 345 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 345 L C 2.729 179.638 176.870 0.064 0.000 1.073 345 L CA 1.548 56.443 54.840 0.091 0.000 0.748 345 L CB -0.513 41.619 42.059 0.120 0.000 0.891 345 L HN 0.363 nan 8.230 nan 0.000 0.431 346 C N -1.111 118.241 119.300 0.085 0.000 2.440 346 C HA -0.112 4.348 4.460 -0.000 0.000 0.278 346 C C 2.880 177.887 174.990 0.028 0.000 1.295 346 C CA 1.336 60.390 59.018 0.060 0.000 1.738 346 C CB -1.138 26.684 27.740 0.137 0.000 1.987 346 C HN 0.695 nan 8.230 nan 0.000 0.492 347 T N -2.012 112.576 114.554 0.057 0.000 2.990 347 T HA 0.064 4.414 4.350 -0.000 0.000 0.249 347 T C 0.869 175.587 174.700 0.030 0.000 1.039 347 T CA 1.021 63.146 62.100 0.042 0.000 1.036 347 T CB -0.158 68.763 68.868 0.089 0.000 0.994 347 T HN 0.506 nan 8.240 nan 0.000 0.489 348 S N 0.558 116.274 115.700 0.027 0.000 2.701 348 S HA 0.331 4.801 4.470 -0.000 0.000 0.228 348 S C -0.142 174.468 174.600 0.015 0.000 0.948 348 S CA -0.637 57.573 58.200 0.016 0.000 1.129 348 S CB -0.056 63.146 63.200 0.004 0.000 1.352 348 S HN 0.237 nan 8.310 nan 0.000 0.446 349 T N 3.308 117.875 114.554 0.021 0.000 2.898 349 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 349 T C 0.254 174.965 174.700 0.018 0.000 1.049 349 T CA 0.379 62.493 62.100 0.023 0.000 1.095 349 T CB 0.841 69.727 68.868 0.029 0.000 0.976 349 T HN 0.505 nan 8.240 nan 0.000 0.539 350 T N 2.547 117.112 114.554 0.019 0.000 2.940 350 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 350 T C 1.219 175.930 174.700 0.019 0.000 1.033 350 T CA -0.930 61.180 62.100 0.016 0.000 1.033 350 T CB 1.628 70.504 68.868 0.013 0.000 1.079 350 T HN 0.473 nan 8.240 nan 0.000 0.496 351 E N 1.209 121.420 120.200 0.017 0.000 2.110 351 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 351 E C 2.322 178.935 176.600 0.021 0.000 0.988 351 E CA 1.080 57.492 56.400 0.019 0.000 0.804 351 E CB -0.350 29.360 29.700 0.017 0.000 0.745 351 E HN 0.553 nan 8.360 nan 0.000 0.458 352 S N 1.389 117.099 115.700 0.018 0.000 2.370 352 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 352 S C 1.856 176.469 174.600 0.022 0.000 1.033 352 S CA 1.260 59.471 58.200 0.018 0.000 1.011 352 S CB -0.226 62.983 63.200 0.014 0.000 0.852 352 S HN 0.345 nan 8.310 nan 0.000 0.457 353 E N 0.730 120.944 120.200 0.023 0.000 2.023 353 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 353 E C 2.476 179.098 176.600 0.037 0.000 1.003 353 E CA 1.652 58.069 56.400 0.029 0.000 0.809 353 E CB -0.571 29.146 29.700 0.029 0.000 0.755 353 E HN 0.552 nan 8.360 nan 0.000 0.449 354 V N 0.350 120.287 119.914 0.038 0.000 2.332 354 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 354 V C 2.343 178.464 176.094 0.045 0.000 1.055 354 V CA 2.204 64.531 62.300 0.045 0.000 1.038 354 V CB -0.708 31.140 31.823 0.041 0.000 0.651 354 V HN 0.155 nan 8.190 nan 0.000 0.450 355 K N 0.385 120.807 120.400 0.036 0.000 2.059 355 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 355 K C 2.567 179.189 176.600 0.037 0.000 1.050 355 K CA 2.376 58.683 56.287 0.033 0.000 0.927 355 K CB -0.303 32.212 32.500 0.025 0.000 0.714 355 K HN 0.588 nan 8.250 nan 0.000 0.447 356 R N 0.033 120.557 120.500 0.040 0.000 2.061 356 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 356 R C 2.273 178.619 176.300 0.076 0.000 1.140 356 R CA 1.408 57.537 56.100 0.048 0.000 0.940 356 R CB -0.517 29.806 30.300 0.039 0.000 0.839 356 R HN 0.280 nan 8.270 nan 0.000 0.429 357 A N 1.539 124.405 122.820 0.076 0.000 1.954 357 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 357 A C 2.062 179.721 177.584 0.125 0.000 1.199 357 A CA 2.273 54.374 52.037 0.107 0.000 0.657 357 A CB -0.532 18.523 19.000 0.092 0.000 0.823 357 A HN 0.454 nan 8.150 nan 0.000 0.463 358 K N -0.596 119.854 120.400 0.085 0.000 1.991 358 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 358 K C 1.875 178.507 176.600 0.053 0.000 1.049 358 K CA 1.552 57.879 56.287 0.066 0.000 0.932 358 K CB -0.323 32.209 32.500 0.053 0.000 0.717 358 K HN 0.475 nan 8.250 nan 0.000 0.441 359 N N 0.498 119.224 118.700 0.043 0.000 2.094 359 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 359 N C 1.777 177.306 175.510 0.031 0.000 1.023 359 N CA 1.490 54.545 53.050 0.009 0.000 0.857 359 N CB -0.595 37.894 38.487 0.002 0.000 1.013 359 N HN 0.342 nan 8.380 nan 0.000 0.426 360 H N 0.180 119.250 119.070 -0.000 0.000 2.387 360 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 360 H C 1.944 177.274 175.328 0.003 0.000 1.090 360 H CA 1.088 57.140 56.048 0.008 0.000 1.332 360 H CB -0.307 29.472 29.762 0.029 0.000 1.386 360 H HN 0.107 nan 8.280 nan 0.000 0.516 361 L N 0.632 121.862 121.223 0.012 0.000 2.027 361 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 361 L C 2.292 179.102 176.870 -0.101 0.000 1.074 361 L CA 1.523 56.327 54.840 -0.060 0.000 0.745 361 L CB -0.601 41.464 42.059 0.009 0.000 0.898 361 L HN 0.182 nan 8.230 nan 0.000 0.433 362 R N -0.794 119.678 120.500 -0.046 0.000 2.094 362 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 362 R C 2.194 178.472 176.300 -0.038 0.000 1.137 362 R CA 1.803 57.897 56.100 -0.010 0.000 0.943 362 R CB -0.837 29.465 30.300 0.004 0.000 0.850 362 R HN 0.399 nan 8.270 nan 0.000 0.433 363 S N 0.710 116.356 115.700 -0.091 0.000 2.400 363 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 363 S C 2.011 176.535 174.600 -0.126 0.000 1.025 363 S CA 1.207 59.347 58.200 -0.100 0.000 0.993 363 S CB -0.169 62.956 63.200 -0.125 0.000 0.808 363 S HN 0.490 nan 8.310 nan 0.000 0.478 364 A N 2.706 125.408 122.820 -0.198 0.000 1.855 364 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 364 A C 2.247 179.766 177.584 -0.109 0.000 1.191 364 A CA 1.718 53.641 52.037 -0.190 0.000 0.613 364 A CB -0.806 18.048 19.000 -0.243 0.000 0.829 364 A HN 0.657 nan 8.150 nan 0.000 0.442 365 M N -0.928 118.609 119.600 -0.105 0.000 2.108 365 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 365 M C 1.820 178.130 176.300 0.016 0.000 1.066 365 M CA 2.264 57.526 55.300 -0.063 0.000 1.107 365 M CB -0.925 31.625 32.600 -0.083 0.000 1.356 365 M HN 0.032 nan 8.290 nan 0.000 0.406 366 V N 1.677 121.608 119.914 0.030 0.000 2.343 366 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 366 V C 3.017 179.125 176.094 0.022 0.000 1.051 366 V CA 2.114 64.444 62.300 0.050 0.000 1.036 366 V CB -1.253 30.616 31.823 0.075 0.000 0.654 366 V HN 0.700 nan 8.190 nan 0.000 0.451 367 A N -1.254 121.564 122.820 -0.004 0.000 2.121 367 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 367 A C 2.079 179.662 177.584 -0.001 0.000 1.154 367 A CA 1.058 53.090 52.037 -0.008 0.000 0.679 367 A CB -0.391 18.592 19.000 -0.028 0.000 0.795 367 A HN 0.622 nan 8.150 nan 0.000 0.458 368 Q N -0.739 119.061 119.800 0.001 0.000 2.437 368 Q HA 0.040 4.380 4.340 -0.000 0.000 0.210 368 Q C -0.102 175.907 176.000 0.016 0.000 0.972 368 Q CA 0.567 56.377 55.803 0.012 0.000 0.903 368 Q CB -0.119 28.634 28.738 0.024 0.000 0.967 368 Q HN 0.664 nan 8.270 nan 0.000 0.486 369 L N 0.583 121.814 121.223 0.014 0.000 2.892 369 L HA 0.327 4.667 4.340 -0.000 0.000 0.251 369 L C -0.581 176.292 176.870 0.005 0.000 1.339 369 L CA -0.450 54.392 54.840 0.003 0.000 0.900 369 L CB 0.480 42.541 42.059 0.003 0.000 1.246 369 L HN -0.160 nan 8.230 nan 0.000 0.524 370 D N 1.605 122.010 120.400 0.008 0.000 2.505 370 D HA 0.578 5.218 4.640 -0.000 0.000 0.242 370 D C 0.460 176.770 176.300 0.016 0.000 1.136 370 D CA 0.421 54.428 54.000 0.011 0.000 0.954 370 D CB 0.730 41.537 40.800 0.011 0.000 1.002 370 D HN 0.493 nan 8.370 nan 0.000 0.512 371 G N 1.006 109.814 108.800 0.013 0.000 2.316 371 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.349 371 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.349 371 G C 0.759 175.668 174.900 0.015 0.000 1.274 371 G CA 0.044 45.156 45.100 0.020 0.000 1.018 371 G HN 0.300 nan 8.290 nan 0.000 0.486 372 T N -3.201 111.370 114.554 0.028 0.000 2.983 372 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 372 T C 2.326 177.048 174.700 0.037 0.000 1.037 372 T CA 2.367 64.483 62.100 0.027 0.000 1.142 372 T CB -0.624 68.266 68.868 0.038 0.000 0.876 372 T HN 0.742 nan 8.240 nan 0.000 0.455 373 T N 3.587 118.183 114.554 0.071 0.000 2.635 373 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 373 T C -0.287 174.417 174.700 0.007 0.000 1.040 373 T CA 1.783 63.926 62.100 0.071 0.000 1.156 373 T CB -1.405 67.536 68.868 0.122 0.000 0.863 373 T HN 0.453 nan 8.240 nan 0.000 0.430 374 P HA -0.014 nan 4.420 nan 0.000 0.216 374 P C 1.629 178.897 177.300 -0.053 0.000 1.150 374 P CA 0.884 63.980 63.100 -0.008 0.000 0.837 374 P CB -0.241 31.465 31.700 0.009 0.000 0.786 375 V N 0.423 120.301 119.914 -0.060 0.000 2.270 375 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 375 V C 3.061 179.035 176.094 -0.199 0.000 1.043 375 V CA 2.046 64.282 62.300 -0.108 0.000 1.014 375 V CB -1.737 30.037 31.823 -0.081 0.000 0.645 375 V HN 0.218 nan 8.190 nan 0.000 0.447 376 C N 0.445 119.634 119.300 -0.184 0.000 2.403 376 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 376 C C 2.909 177.424 174.990 -0.791 0.000 1.248 376 C CA 1.878 60.694 59.018 -0.336 0.000 1.762 376 C CB -0.784 26.917 27.740 -0.064 0.000 2.014 376 C HN 0.728 nan 8.230 nan 0.000 0.486 377 E N -0.083 119.839 120.200 -0.463 0.000 2.204 377 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 377 E C 1.993 178.333 176.600 -0.433 0.000 0.989 377 E CA 2.047 58.206 56.400 -0.401 0.000 0.824 377 E CB -0.294 29.442 29.700 0.061 0.000 0.756 377 E HN 0.627 nan 8.360 nan 0.000 0.477 378 T N 0.096 114.455 114.554 -0.325 0.000 2.937 378 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 378 T C 1.797 176.259 174.700 -0.396 0.000 1.051 378 T CA 0.954 62.908 62.100 -0.242 0.000 1.141 378 T CB -0.103 68.641 68.868 -0.208 0.000 0.879 378 T HN 0.133 nan 8.240 nan 0.000 0.459 379 I N 1.242 121.528 120.570 -0.474 0.000 2.233 379 I HA -0.037 4.133 4.170 -0.000 0.000 0.243 379 I C 2.903 178.770 176.117 -0.417 0.000 1.093 379 I CA 1.149 62.201 61.300 -0.412 0.000 1.380 379 I CB -0.628 37.161 38.000 -0.352 0.000 1.067 379 I HN 0.294 nan 8.210 nan 0.000 0.413 380 G N -0.264 108.067 108.800 -0.782 0.000 2.462 380 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 380 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 380 G C 1.739 176.380 174.900 -0.431 0.000 1.121 380 G CA 1.143 45.738 45.100 -0.841 0.000 0.758 380 G HN 0.349 nan 8.290 nan 0.000 0.559 381 S N -0.823 114.650 115.700 -0.378 0.000 2.412 381 S HA 0.072 4.542 4.470 -0.000 0.000 0.223 381 S C 1.884 176.424 174.600 -0.100 0.000 1.048 381 S CA 0.091 58.191 58.200 -0.168 0.000 0.954 381 S CB -0.347 62.785 63.200 -0.114 0.000 0.840 381 S HN 0.556 nan 8.310 nan 0.000 0.503 382 H N 1.303 120.292 119.070 -0.135 0.000 2.353 382 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 382 H C 1.987 177.316 175.328 0.002 0.000 1.103 382 H CA 1.420 57.509 56.048 0.068 0.000 1.293 382 H CB -0.220 29.599 29.762 0.095 0.000 1.372 382 H HN 0.253 nan 8.280 nan 0.000 0.501 383 L N -0.043 121.220 121.223 0.067 0.000 2.005 383 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 383 L C 2.567 179.426 176.870 -0.017 0.000 1.072 383 L CA 0.458 55.310 54.840 0.019 0.000 0.744 383 L CB -0.375 41.677 42.059 -0.013 0.000 0.895 383 L HN 0.191 nan 8.230 nan 0.000 0.433 384 L N 0.164 121.358 121.223 -0.048 0.000 2.127 384 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 384 L C 2.105 178.902 176.870 -0.122 0.000 1.089 384 L CA 1.804 56.614 54.840 -0.050 0.000 0.757 384 L CB -0.831 41.219 42.059 -0.015 0.000 0.899 384 L HN 0.347 nan 8.230 nan 0.000 0.434 385 N N -2.643 115.881 118.700 -0.292 0.000 2.571 385 N HA -0.025 4.715 4.740 -0.000 0.000 0.195 385 N C 1.571 176.869 175.510 -0.352 0.000 1.040 385 N CA 0.830 53.579 53.050 -0.501 0.000 0.890 385 N CB -0.087 37.634 38.487 -1.277 0.000 1.233 385 N HN 0.297 nan 8.380 nan 0.000 0.435 386 Y N 0.326 120.554 120.300 -0.121 0.000 2.500 386 Y HA 0.314 4.864 4.550 -0.000 0.000 0.270 386 Y C 1.724 177.607 175.900 -0.029 0.000 1.134 386 Y CA 0.329 58.397 58.100 -0.053 0.000 1.293 386 Y CB -0.040 38.352 38.460 -0.113 0.000 1.063 386 Y HN 0.161 nan 8.280 nan 0.000 0.534 387 G N 0.791 109.649 108.800 0.096 0.000 2.159 387 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 387 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 387 G C 0.407 175.339 174.900 0.053 0.000 0.977 387 G CA 0.501 45.638 45.100 0.061 0.000 0.652 387 G HN 0.518 nan 8.290 nan 0.000 0.531 388 R N -2.574 117.972 120.500 0.076 0.000 3.061 388 R HA 0.742 5.082 4.340 -0.000 0.000 0.265 388 R C -1.183 175.153 176.300 0.060 0.000 1.003 388 R CA -1.049 55.070 56.100 0.032 0.000 0.871 388 R CB 0.478 30.774 30.300 -0.006 0.000 1.458 388 R HN 0.291 nan 8.270 nan 0.000 0.431 389 R N 1.144 121.639 120.500 -0.010 0.000 2.445 389 R HA 0.546 4.886 4.340 -0.000 0.000 0.308 389 R C -1.103 175.144 176.300 -0.089 0.000 0.961 389 R CA -0.620 55.476 56.100 -0.008 0.000 0.862 389 R CB 1.029 31.259 30.300 -0.118 0.000 1.144 389 R HN 0.642 nan 8.270 nan 0.000 0.447 390 I N 4.243 124.799 120.570 -0.024 0.000 2.328 390 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 390 I C 0.090 175.960 176.117 -0.413 0.000 1.012 390 I CA -0.754 60.257 61.300 -0.482 0.000 1.195 390 I CB 1.635 38.899 38.000 -1.226 0.000 1.350 390 I HN 0.761 nan 8.210 nan 0.000 0.464 391 S N 5.850 121.356 115.700 -0.322 0.000 2.592 391 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 391 S C 1.165 175.692 174.600 -0.122 0.000 1.326 391 S CA -0.803 57.284 58.200 -0.189 0.000 1.024 391 S CB 1.480 64.594 63.200 -0.144 0.000 0.921 391 S HN 0.596 nan 8.310 nan 0.000 0.527 392 L N 0.736 121.966 121.223 0.011 0.000 2.081 392 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 392 L C 2.884 179.791 176.870 0.062 0.000 1.080 392 L CA 2.107 57.025 54.840 0.129 0.000 0.754 392 L CB -0.732 41.379 42.059 0.086 0.000 0.893 392 L HN 0.946 nan 8.230 nan 0.000 0.433 393 E N 0.307 120.486 120.200 -0.034 0.000 2.130 393 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 393 E C 2.069 178.656 176.600 -0.021 0.000 0.998 393 E CA 1.671 58.037 56.400 -0.056 0.000 0.806 393 E CB 0.044 29.695 29.700 -0.082 0.000 0.738 393 E HN 0.499 nan 8.360 nan 0.000 0.459 394 E N -0.356 119.810 120.200 -0.056 0.000 2.014 394 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 394 E C 1.846 178.491 176.600 0.074 0.000 0.980 394 E CA 0.838 57.197 56.400 -0.069 0.000 0.807 394 E CB -0.369 29.194 29.700 -0.228 0.000 0.770 394 E HN 0.425 nan 8.360 nan 0.000 0.451 395 W N 1.897 123.191 121.300 -0.011 0.000 2.277 395 W HA -0.323 4.337 4.660 -0.000 0.000 0.327 395 W C 2.342 178.880 176.519 0.031 0.000 1.284 395 W CA 0.935 58.285 57.345 0.008 0.000 1.277 395 W CB -0.378 29.096 29.460 0.024 0.000 1.141 395 W HN 0.337 nan 8.180 nan 0.000 0.482 396 D N -0.302 120.287 120.400 0.314 0.000 2.116 396 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 396 D C 2.127 178.529 176.300 0.169 0.000 0.998 396 D CA 2.080 56.212 54.000 0.220 0.000 0.836 396 D CB -0.435 40.480 40.800 0.192 0.000 0.951 396 D HN 0.096 nan 8.370 nan 0.000 0.449 397 S N -0.321 115.458 115.700 0.132 0.000 2.368 397 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 397 S C 2.092 176.758 174.600 0.110 0.000 1.030 397 S CA 0.966 59.224 58.200 0.097 0.000 0.999 397 S CB -0.092 63.142 63.200 0.057 0.000 0.844 397 S HN 0.267 nan 8.310 nan 0.000 0.459 398 R N 0.017 120.608 120.500 0.151 0.000 2.115 398 R HA 0.095 4.435 4.340 -0.000 0.000 0.230 398 R C 2.188 178.573 176.300 0.143 0.000 1.111 398 R CA 1.481 57.678 56.100 0.162 0.000 0.976 398 R CB -0.297 30.157 30.300 0.256 0.000 0.870 398 R HN 0.471 nan 8.270 nan 0.000 0.445 399 I N -0.155 120.505 120.570 0.149 0.000 2.333 399 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 399 I C 1.922 178.094 176.117 0.091 0.000 1.106 399 I CA 0.926 62.290 61.300 0.106 0.000 1.411 399 I CB -0.074 37.983 38.000 0.095 0.000 1.082 399 I HN 0.038 nan 8.210 nan 0.000 0.420 400 S N 0.921 116.680 115.700 0.098 0.000 2.419 400 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 400 S C 2.045 176.684 174.600 0.066 0.000 1.019 400 S CA 1.268 59.517 58.200 0.082 0.000 0.982 400 S CB -0.239 63.014 63.200 0.089 0.000 0.789 400 S HN 0.532 nan 8.310 nan 0.000 0.490 401 A N 0.839 123.700 122.820 0.068 0.000 2.167 401 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 401 A C 0.849 178.462 177.584 0.050 0.000 1.151 401 A CA 0.105 52.175 52.037 0.055 0.000 0.735 401 A CB -0.137 18.897 19.000 0.056 0.000 0.802 401 A HN 0.264 nan 8.150 nan 0.000 0.467 402 V N 2.677 122.623 119.914 0.054 0.000 2.614 402 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 402 V C -0.137 175.982 176.094 0.040 0.000 1.049 402 V CA -0.243 62.085 62.300 0.046 0.000 1.038 402 V CB 0.938 32.791 31.823 0.051 0.000 0.980 402 V HN 0.667 nan 8.190 nan 0.000 0.481 403 D N 3.530 123.950 120.400 0.033 0.000 2.559 403 D HA 0.522 5.162 4.640 -0.000 0.000 0.250 403 D C 0.665 176.980 176.300 0.025 0.000 1.135 403 D CA -0.045 53.973 54.000 0.029 0.000 0.955 403 D CB 2.261 43.076 40.800 0.025 0.000 1.442 403 D HN 0.433 nan 8.370 nan 0.000 0.471 404 A N 1.194 124.027 122.820 0.023 0.000 1.852 404 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 404 A C 2.085 179.678 177.584 0.015 0.000 1.215 404 A CA 2.188 54.238 52.037 0.021 0.000 0.641 404 A CB -0.853 18.158 19.000 0.018 0.000 0.838 404 A HN 0.676 nan 8.150 nan 0.000 0.450 405 R N -0.773 119.734 120.500 0.012 0.000 2.198 405 R HA -0.242 4.098 4.340 -0.000 0.000 0.258 405 R C 2.107 178.411 176.300 0.006 0.000 1.173 405 R CA 2.380 58.485 56.100 0.008 0.000 0.991 405 R CB -0.560 29.744 30.300 0.008 0.000 0.879 405 R HN 0.719 nan 8.270 nan 0.000 0.460 406 M N -0.680 118.927 119.600 0.011 0.000 2.216 406 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 406 M C 2.082 178.385 176.300 0.006 0.000 1.080 406 M CA 1.063 56.369 55.300 0.011 0.000 1.153 406 M CB 0.155 32.766 32.600 0.018 0.000 1.356 406 M HN -0.068 nan 8.290 nan 0.000 0.432 407 V N 0.800 120.720 119.914 0.009 0.000 2.332 407 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 407 V C 2.349 178.440 176.094 -0.005 0.000 1.055 407 V CA 1.853 64.155 62.300 0.004 0.000 1.038 407 V CB -0.853 30.983 31.823 0.021 0.000 0.651 407 V HN 0.472 nan 8.190 nan 0.000 0.450 408 R N -0.118 120.383 120.500 0.001 0.000 2.088 408 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 408 R C 2.178 178.468 176.300 -0.016 0.000 1.136 408 R CA 1.999 58.096 56.100 -0.005 0.000 0.926 408 R CB -0.664 29.633 30.300 -0.004 0.000 0.837 408 R HN 0.496 nan 8.270 nan 0.000 0.429 409 D N 0.158 120.549 120.400 -0.015 0.000 2.133 409 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 409 D C 1.990 178.287 176.300 -0.005 0.000 1.001 409 D CA 1.218 55.208 54.000 -0.017 0.000 0.844 409 D CB -0.320 40.474 40.800 -0.009 0.000 0.944 409 D HN 0.030 nan 8.370 nan 0.000 0.447 410 V N 0.688 120.603 119.914 0.002 0.000 2.237 410 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 410 V C 2.786 178.892 176.094 0.021 0.000 1.046 410 V CA 1.537 63.857 62.300 0.033 0.000 1.007 410 V CB -0.661 31.142 31.823 -0.033 0.000 0.638 410 V HN 0.294 nan 8.190 nan 0.000 0.445 411 C N -0.010 119.243 119.300 -0.078 0.000 2.401 411 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 411 C C 3.131 178.081 174.990 -0.067 0.000 1.233 411 C CA 1.405 60.334 59.018 -0.149 0.000 1.753 411 C CB -1.272 26.399 27.740 -0.115 0.000 2.029 411 C HN 0.625 nan 8.230 nan 0.000 0.478 412 S N 0.492 116.182 115.700 -0.018 0.000 2.359 412 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 412 S C 1.894 176.496 174.600 0.004 0.000 1.035 412 S CA 1.700 59.907 58.200 0.012 0.000 1.018 412 S CB -0.396 62.773 63.200 -0.052 0.000 0.876 412 S HN 0.726 nan 8.310 nan 0.000 0.448 413 K N -0.171 120.212 120.400 -0.028 0.000 2.113 413 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 413 K C 1.362 177.797 176.600 -0.275 0.000 1.047 413 K CA 1.525 57.736 56.287 -0.127 0.000 0.928 413 K CB -0.150 32.282 32.500 -0.114 0.000 0.716 413 K HN 0.432 nan 8.250 nan 0.000 0.446 414 Y N -0.893 119.281 120.300 -0.210 0.000 2.507 414 Y HA 0.211 4.761 4.550 -0.000 0.000 0.263 414 Y C 1.582 177.303 175.900 -0.298 0.000 1.093 414 Y CA 0.037 57.968 58.100 -0.282 0.000 1.285 414 Y CB 0.543 38.743 38.460 -0.433 0.000 1.115 414 Y HN -0.030 nan 8.280 nan 0.000 0.533 415 I N -2.645 117.843 120.570 -0.137 0.000 3.443 415 I HA -0.041 4.129 4.170 -0.000 0.000 0.277 415 I C 0.113 176.216 176.117 -0.024 0.000 1.169 415 I CA -0.162 61.022 61.300 -0.194 0.000 1.419 415 I CB -0.073 37.701 38.000 -0.377 0.000 1.331 415 I HN -0.148 nan 8.210 nan 0.000 0.458 416 Y N 3.991 124.260 120.300 -0.050 0.000 2.802 416 Y HA -0.160 4.390 4.550 -0.000 0.000 0.333 416 Y C 0.793 176.719 175.900 0.044 0.000 1.244 416 Y CA 0.551 58.670 58.100 0.031 0.000 1.558 416 Y CB -0.142 38.335 38.460 0.028 0.000 1.233 416 Y HN 0.222 nan 8.280 nan 0.000 0.547 417 D N 2.466 122.651 120.400 -0.358 0.000 2.837 417 D HA -0.226 4.414 4.640 -0.000 0.000 0.230 417 D C -0.912 175.374 176.300 -0.024 0.000 1.152 417 D CA 0.723 54.618 54.000 -0.175 0.000 0.736 417 D CB -0.547 40.151 40.800 -0.170 0.000 1.084 417 D HN 0.328 nan 8.370 nan 0.000 0.429 418 K N -0.094 120.312 120.400 0.009 0.000 2.138 418 K HA 0.436 4.756 4.320 -0.000 0.000 0.263 418 K C 0.036 176.706 176.600 0.116 0.000 0.965 418 K CA -0.558 55.760 56.287 0.051 0.000 0.868 418 K CB 1.381 33.896 32.500 0.025 0.000 1.083 418 K HN 0.153 nan 8.250 nan 0.000 0.443 419 C N 4.838 124.237 119.300 0.164 0.000 2.555 419 C HA 0.271 4.731 4.460 -0.000 0.000 0.385 419 C C -1.450 173.732 174.990 0.319 0.000 1.296 419 C CA -1.195 57.968 59.018 0.242 0.000 1.757 419 C CB -0.502 27.377 27.740 0.231 0.000 2.445 419 C HN 0.531 nan 8.230 nan 0.000 0.571 420 P HA 0.484 nan 4.420 nan 0.000 0.281 420 P C -0.964 176.527 177.300 0.319 0.000 1.264 420 P CA -0.173 63.132 63.100 0.341 0.000 0.824 420 P CB 1.288 33.143 31.700 0.259 0.000 1.092 421 A N 1.691 124.669 122.820 0.265 0.000 2.292 421 A HA 0.641 4.961 4.320 -0.000 0.000 0.319 421 A C -0.654 176.986 177.584 0.094 0.000 1.206 421 A CA -0.546 51.534 52.037 0.071 0.000 0.835 421 A CB 0.107 19.055 19.000 -0.085 0.000 1.164 421 A HN 0.611 nan 8.150 nan 0.000 0.505 422 L N 1.755 123.025 121.223 0.077 0.000 2.401 422 L HA 0.940 5.280 4.340 -0.000 0.000 0.266 422 L C -0.492 176.384 176.870 0.010 0.000 0.991 422 L CA -0.306 54.554 54.840 0.033 0.000 0.818 422 L CB 2.061 44.158 42.059 0.065 0.000 1.321 422 L HN 0.990 nan 8.230 nan 0.000 0.413 423 A N 3.534 126.345 122.820 -0.015 0.000 2.359 423 A HA 0.982 5.302 4.320 -0.000 0.000 0.303 423 A C -0.899 176.695 177.584 0.015 0.000 1.066 423 A CA 0.022 52.070 52.037 0.018 0.000 0.730 423 A CB 1.398 20.431 19.000 0.056 0.000 1.211 423 A HN 1.456 nan 8.150 nan 0.000 0.439 424 A N 1.789 124.636 122.820 0.045 0.000 2.371 424 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 424 A C -0.976 176.669 177.584 0.102 0.000 1.068 424 A CA -0.510 51.556 52.037 0.048 0.000 0.744 424 A CB 1.458 20.475 19.000 0.028 0.000 1.239 424 A HN 1.367 nan 8.150 nan 0.000 0.435 425 V N 1.255 121.242 119.914 0.121 0.000 2.789 425 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 425 V C 0.741 176.910 176.094 0.126 0.000 1.073 425 V CA 0.484 62.866 62.300 0.137 0.000 0.921 425 V CB 1.091 32.988 31.823 0.124 0.000 1.009 425 V HN 2.413 nan 8.190 nan 0.000 0.426 426 G N 4.595 113.457 108.800 0.104 0.000 2.418 426 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.206 426 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.206 426 G C -2.726 172.220 174.900 0.076 0.000 1.202 426 G CA -0.089 45.068 45.100 0.094 0.000 1.061 426 G HN 0.665 nan 8.290 nan 0.000 0.563 427 P HA 0.281 nan 4.420 nan 0.000 0.214 427 P C 1.192 178.531 177.300 0.064 0.000 1.807 427 P CA -0.064 63.073 63.100 0.061 0.000 0.921 427 P CB -1.006 30.730 31.700 0.059 0.000 1.835 428 I N -2.939 117.669 120.570 0.064 0.000 3.616 428 I HA 0.067 4.237 4.170 -0.000 0.000 0.306 428 I C 1.531 177.681 176.117 0.054 0.000 1.232 428 I CA 0.072 61.411 61.300 0.065 0.000 1.182 428 I CB -0.714 37.323 38.000 0.061 0.000 1.007 428 I HN 0.018 nan 8.210 nan 0.000 0.479 429 E N 1.797 122.025 120.200 0.046 0.000 2.085 429 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 429 E C 2.139 178.761 176.600 0.036 0.000 0.994 429 E CA 1.498 57.920 56.400 0.036 0.000 0.801 429 E CB -0.029 29.689 29.700 0.029 0.000 0.743 429 E HN 0.766 nan 8.360 nan 0.000 0.453 430 Q N 0.293 120.117 119.800 0.040 0.000 2.167 430 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 430 Q C 0.613 176.639 176.000 0.043 0.000 0.970 430 Q CA 0.348 56.171 55.803 0.034 0.000 0.855 430 Q CB 0.012 28.769 28.738 0.031 0.000 0.911 430 Q HN 0.222 nan 8.270 nan 0.000 0.438 431 L N 1.467 122.727 121.223 0.062 0.000 2.361 431 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 431 L C -1.116 175.787 176.870 0.054 0.000 1.113 431 L CA 0.223 55.107 54.840 0.073 0.000 0.849 431 L CB 0.754 42.870 42.059 0.095 0.000 1.155 431 L HN 0.139 nan 8.230 nan 0.000 0.452 432 L N 3.826 125.077 121.223 0.046 0.000 2.630 432 L HA 0.512 4.852 4.340 -0.000 0.000 0.258 432 L C -1.342 175.552 176.870 0.040 0.000 1.072 432 L CA -0.497 54.368 54.840 0.042 0.000 0.885 432 L CB 1.749 43.828 42.059 0.033 0.000 1.502 432 L HN 0.829 nan 8.230 nan 0.000 0.406 433 D N 0.337 120.768 120.400 0.051 0.000 7.113 433 D HA -0.306 4.334 4.640 -0.000 0.000 0.262 433 D C 0.044 176.390 176.300 0.076 0.000 1.896 433 D CA 1.167 55.206 54.000 0.066 0.000 1.782 433 D CB -0.150 40.678 40.800 0.046 0.000 0.821 433 D HN 0.542 nan 8.370 nan 0.000 0.507 434 Y N 4.845 125.151 120.300 0.010 0.000 2.145 434 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 434 Y C 2.066 177.979 175.900 0.022 0.000 1.145 434 Y CA 2.248 60.355 58.100 0.011 0.000 1.148 434 Y CB -0.232 38.228 38.460 -0.000 0.000 0.981 434 Y HN 0.525 nan 8.280 nan 0.000 0.507 435 N N 0.354 119.137 118.700 0.139 0.000 2.036 435 N HA -0.241 4.499 4.740 -0.000 0.000 0.199 435 N C 1.883 177.377 175.510 -0.025 0.000 1.036 435 N CA 1.798 54.893 53.050 0.075 0.000 0.870 435 N CB -0.373 38.169 38.487 0.091 0.000 1.055 435 N HN 0.319 nan 8.380 nan 0.000 0.436 436 R N 0.960 121.448 120.500 -0.021 0.000 2.083 436 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 436 R C 2.405 178.652 176.300 -0.089 0.000 1.137 436 R CA 0.744 56.824 56.100 -0.034 0.000 0.951 436 R CB -1.071 29.225 30.300 -0.007 0.000 0.851 436 R HN 0.415 nan 8.270 nan 0.000 0.434 437 I N 0.460 120.945 120.570 -0.143 0.000 2.286 437 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 437 I C 2.581 178.551 176.117 -0.245 0.000 1.115 437 I CA 1.080 62.267 61.300 -0.188 0.000 1.392 437 I CB -0.284 37.574 38.000 -0.238 0.000 1.065 437 I HN 0.023 nan 8.210 nan 0.000 0.418 438 R N 1.273 121.565 120.500 -0.346 0.000 2.096 438 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 438 R C 2.120 178.379 176.300 -0.068 0.000 1.127 438 R CA 1.786 57.745 56.100 -0.235 0.000 0.968 438 R CB -0.640 29.556 30.300 -0.172 0.000 0.861 438 R HN 0.178 nan 8.270 nan 0.000 0.440 439 S N -0.784 114.856 115.700 -0.100 0.000 2.522 439 S HA 0.069 4.538 4.470 -0.000 0.000 0.227 439 S C 1.466 175.756 174.600 -0.516 0.000 0.986 439 S CA 0.757 58.793 58.200 -0.272 0.000 0.929 439 S CB 0.212 63.321 63.200 -0.152 0.000 0.769 439 S HN 0.620 nan 8.310 nan 0.000 0.529 440 G N 0.734 109.375 108.800 -0.265 0.000 2.956 440 G HA2 0.019 3.979 3.960 -0.000 0.000 0.207 440 G HA3 0.019 3.979 3.960 -0.000 0.000 0.207 440 G C 0.868 175.663 174.900 -0.175 0.000 1.162 440 G CA 0.048 45.012 45.100 -0.226 0.000 0.796 440 G HN 0.347 nan 8.290 nan 0.000 0.527 441 M N 0.277 119.767 119.600 -0.184 0.000 2.505 441 M HA 0.299 4.779 4.480 -0.000 0.000 0.230 441 M C -0.425 175.771 176.300 -0.172 0.000 1.153 441 M CA -0.130 55.137 55.300 -0.055 0.000 0.997 441 M CB -0.956 31.666 32.600 0.035 0.000 1.606 441 M HN 0.458 nan 8.290 nan 0.000 0.481 442 Y N -4.233 115.935 120.300 -0.221 0.000 2.558 442 Y HA 0.489 5.039 4.550 -0.000 0.000 0.333 442 Y C -0.967 175.076 175.900 0.238 0.000 1.125 442 Y CA -2.144 55.771 58.100 -0.309 0.000 1.039 442 Y CB 0.250 38.403 38.460 -0.511 0.000 1.331 442 Y HN 0.257 nan 8.280 nan 0.000 0.456 443 W N 3.151 124.672 121.300 0.367 0.000 3.089 443 W HA -0.068 4.592 4.660 0.000 0.000 0.456 443 W C 0.355 176.941 176.519 0.111 0.000 1.836 443 W CA -0.004 57.490 57.345 0.248 0.000 0.462 443 W CB -0.804 28.767 29.460 0.186 0.000 2.860 443 W HN 1.133 nan 8.180 nan 0.000 0.423 444 I N 0.000 120.701 120.570 0.218 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 444 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494