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 1hdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 T N -0.199 114.336 114.554 -0.031 0.000 2.985 2 T HA 0.656 5.089 4.350 0.138 0.000 0.254 2 T C 0.802 175.468 174.700 -0.057 0.000 1.021 2 T CA 0.426 62.488 62.100 -0.063 0.000 0.957 2 T CB -0.216 68.584 68.868 -0.113 0.000 1.047 2 T HN 1.155 nan 8.240 nan 0.000 0.511 3 A N 1.171 123.970 122.820 -0.035 0.000 2.565 3 A HA 0.485 4.888 4.320 0.138 0.000 0.237 3 A C 1.844 179.409 177.584 -0.032 0.000 1.053 3 A CA 0.529 52.548 52.037 -0.029 0.000 0.755 3 A CB -1.040 17.949 19.000 -0.018 0.000 0.980 3 A HN 1.384 nan 8.150 nan 0.000 0.506 4 G N 1.546 110.326 108.800 -0.033 0.000 2.245 4 G HA2 -0.277 3.766 3.960 0.138 0.000 0.264 4 G HA3 -0.277 3.766 3.960 0.138 0.000 0.264 4 G C 0.272 175.152 174.900 -0.033 0.000 0.985 4 G CA 1.151 46.233 45.100 -0.031 0.000 0.625 4 G HN 0.939 nan 8.290 nan 0.000 0.536 5 K N -0.122 120.253 120.400 -0.041 0.000 2.208 5 K HA 0.680 5.083 4.320 0.138 0.000 0.247 5 K C 0.104 176.673 176.600 -0.053 0.000 0.953 5 K CA -1.024 55.237 56.287 -0.042 0.000 0.837 5 K CB 2.807 35.282 32.500 -0.042 0.000 1.131 5 K HN 0.002 nan 8.250 nan 0.000 0.431 6 V N 3.450 123.339 119.914 -0.042 0.000 2.585 6 V HA 0.074 4.277 4.120 0.138 0.000 0.296 6 V C 0.343 176.400 176.094 -0.063 0.000 1.035 6 V CA 0.130 62.406 62.300 -0.040 0.000 1.084 6 V CB 0.183 31.996 31.823 -0.017 0.000 0.953 6 V HN 0.548 nan 8.190 nan 0.000 0.483 7 I N 4.549 125.065 120.570 -0.091 0.000 2.664 7 I HA 0.464 4.717 4.170 0.138 0.000 0.308 7 I C -0.051 176.034 176.117 -0.053 0.000 0.984 7 I CA -0.781 60.432 61.300 -0.145 0.000 1.213 7 I CB 1.724 39.510 38.000 -0.355 0.000 1.379 7 I HN 0.484 nan 8.210 nan 0.000 0.501 8 K N 4.815 125.196 120.400 -0.031 0.000 2.463 8 K HA 0.578 4.981 4.320 0.138 0.000 0.255 8 K C -1.139 175.496 176.600 0.059 0.000 0.942 8 K CA -0.346 55.961 56.287 0.032 0.000 0.814 8 K CB 1.095 33.615 32.500 0.033 0.000 1.122 8 K HN 0.825 nan 8.250 nan 0.000 0.425 9 C N 0.713 120.080 119.300 0.111 0.000 3.311 9 C HA 0.694 5.236 4.460 0.138 0.000 0.366 9 C C -1.249 173.842 174.990 0.168 0.000 1.694 9 C CA -1.239 57.877 59.018 0.164 0.000 1.244 9 C CB 1.045 28.945 27.740 0.267 0.000 2.038 9 C HN 0.654 nan 8.230 nan 0.000 0.436 10 K N 1.055 121.580 120.400 0.208 0.000 2.098 10 K HA 0.862 5.265 4.320 0.138 0.000 0.258 10 K C -0.332 176.450 176.600 0.303 0.000 0.973 10 K CA 0.116 56.554 56.287 0.251 0.000 0.898 10 K CB 1.503 34.193 32.500 0.317 0.000 1.057 10 K HN 1.354 nan 8.250 nan 0.000 0.447 11 A N 0.295 123.303 122.820 0.313 0.000 2.604 11 A HA 0.660 5.062 4.320 0.138 0.000 0.295 11 A C -1.533 176.223 177.584 0.287 0.000 1.067 11 A CA -0.712 51.526 52.037 0.334 0.000 0.683 11 A CB 1.513 20.542 19.000 0.048 0.000 1.281 11 A HN 0.645 nan 8.150 nan 0.000 0.407 12 A N 0.857 123.868 122.820 0.319 0.000 2.289 12 A HA 0.643 5.046 4.320 0.138 0.000 0.298 12 A C -0.431 177.252 177.584 0.165 0.000 1.208 12 A CA -0.317 51.808 52.037 0.147 0.000 0.845 12 A CB 0.195 19.175 19.000 -0.032 0.000 1.125 12 A HN 1.410 nan 8.150 nan 0.000 0.517 13 V N 3.266 123.209 119.914 0.048 0.000 2.555 13 V HA 0.435 4.638 4.120 0.138 0.000 0.302 13 V C -0.546 175.375 176.094 -0.287 0.000 1.038 13 V CA -0.562 61.597 62.300 -0.236 0.000 0.887 13 V CB 1.590 33.038 31.823 -0.625 0.000 0.991 13 V HN 0.800 nan 8.190 nan 0.000 0.434 14 L N 3.488 124.497 121.223 -0.356 0.000 2.276 14 L HA 0.461 4.884 4.340 0.138 0.000 0.286 14 L C -0.069 176.598 176.870 -0.338 0.000 1.024 14 L CA 0.267 54.866 54.840 -0.403 0.000 0.826 14 L CB 1.104 42.872 42.059 -0.485 0.000 1.211 14 L HN 0.753 nan 8.230 nan 0.000 0.422 15 W N 2.182 123.423 121.300 -0.099 0.000 2.539 15 W HA 0.200 4.889 4.660 0.048 0.000 0.281 15 W C 0.522 177.004 176.519 -0.062 0.000 1.220 15 W CA -0.076 57.239 57.345 -0.051 0.000 1.332 15 W CB 0.464 29.901 29.460 -0.037 0.000 1.095 15 W HN 0.395 nan 8.180 nan 0.000 0.571 16 E N -0.964 119.291 120.200 0.091 0.000 2.393 16 E HA 0.293 4.726 4.350 0.138 0.000 0.273 16 E C -1.151 175.409 176.600 -0.066 0.000 0.918 16 E CA -0.934 55.480 56.400 0.023 0.000 0.773 16 E CB 2.910 32.629 29.700 0.032 0.000 1.275 16 E HN -0.440 nan 8.360 nan 0.000 0.451 17 V N 2.263 122.142 119.914 -0.058 0.000 2.811 17 V HA -0.011 4.192 4.120 0.138 0.000 0.302 17 V C 0.355 176.402 176.094 -0.080 0.000 1.063 17 V CA 0.514 62.767 62.300 -0.080 0.000 1.088 17 V CB 0.461 32.257 31.823 -0.045 0.000 0.982 17 V HN 0.723 nan 8.190 nan 0.000 0.485 18 K N 1.196 121.537 120.400 -0.098 0.000 3.088 18 K HA -0.176 4.227 4.320 0.138 0.000 0.273 18 K C -0.160 176.386 176.600 -0.091 0.000 1.111 18 K CA 0.634 56.870 56.287 -0.085 0.000 0.803 18 K CB -0.749 31.720 32.500 -0.053 0.000 1.226 18 K HN 0.432 nan 8.250 nan 0.000 0.485 19 K N 0.033 120.353 120.400 -0.134 0.000 2.281 19 K HA 0.486 4.889 4.320 0.138 0.000 0.242 19 K C -2.504 173.982 176.600 -0.189 0.000 0.971 19 K CA -2.298 53.920 56.287 -0.115 0.000 0.834 19 K CB 1.302 33.759 32.500 -0.071 0.000 1.181 19 K HN -0.231 nan 8.250 nan 0.000 0.435 20 P HA 0.226 nan 4.420 nan 0.000 0.274 20 P C -0.469 176.738 177.300 -0.154 0.000 1.246 20 P CA -0.300 62.732 63.100 -0.114 0.000 0.795 20 P CB 0.291 31.982 31.700 -0.015 0.000 1.006 21 F N -0.026 119.843 119.950 -0.136 0.000 2.471 21 F HA 0.158 4.762 4.527 0.129 0.000 0.353 21 F C 1.067 176.823 175.800 -0.072 0.000 1.113 21 F CA 0.853 58.772 58.000 -0.135 0.000 1.262 21 F CB 0.305 39.177 39.000 -0.213 0.000 1.146 21 F HN 0.093 nan 8.300 nan 0.000 0.578 22 S N 3.964 119.765 115.700 0.168 0.000 2.456 22 S HA 0.512 5.065 4.470 0.138 0.000 0.316 22 S C -0.532 174.133 174.600 0.107 0.000 1.089 22 S CA -0.561 57.732 58.200 0.155 0.000 1.101 22 S CB 0.628 64.007 63.200 0.298 0.000 0.995 22 S HN 0.272 nan 8.310 nan 0.000 0.468 23 I N 3.621 124.208 120.570 0.028 0.000 2.379 23 I HA 0.288 4.540 4.170 0.138 0.000 0.290 23 I C 0.635 176.799 176.117 0.079 0.000 1.063 23 I CA 0.519 61.819 61.300 -0.002 0.000 1.351 23 I CB 0.235 38.156 38.000 -0.132 0.000 1.410 23 I HN 0.599 nan 8.210 nan 0.000 0.505 24 E N 3.722 123.996 120.200 0.123 0.000 2.433 24 E HA 0.420 4.853 4.350 0.138 0.000 0.273 24 E C -1.383 175.301 176.600 0.141 0.000 0.950 24 E CA -0.986 55.502 56.400 0.146 0.000 0.796 24 E CB 1.698 31.528 29.700 0.217 0.000 1.330 24 E HN 0.441 nan 8.360 nan 0.000 0.455 25 D N 0.936 121.416 120.400 0.132 0.000 2.264 25 D HA 0.342 5.065 4.640 0.138 0.000 0.250 25 D C -0.749 175.625 176.300 0.124 0.000 1.113 25 D CA -0.164 53.909 54.000 0.122 0.000 0.871 25 D CB 1.386 42.248 40.800 0.102 0.000 1.167 25 D HN 0.181 nan 8.370 nan 0.000 0.447 26 V N -0.834 119.152 119.914 0.120 0.000 3.130 26 V HA 0.719 4.922 4.120 0.138 0.000 0.310 26 V C -0.934 175.238 176.094 0.129 0.000 1.158 26 V CA -1.047 61.328 62.300 0.125 0.000 1.029 26 V CB 2.190 34.071 31.823 0.098 0.000 1.057 26 V HN 0.263 nan 8.190 nan 0.000 0.436 27 E N 0.909 121.192 120.200 0.140 0.000 2.183 27 E HA 0.720 5.153 4.350 0.138 0.000 0.271 27 E C -1.099 175.600 176.600 0.165 0.000 0.919 27 E CA -0.555 55.914 56.400 0.114 0.000 0.781 27 E CB 2.105 31.852 29.700 0.080 0.000 1.140 27 E HN 0.659 nan 8.360 nan 0.000 0.402 28 V N 2.724 122.717 119.914 0.131 0.000 2.326 28 V HA 0.562 4.765 4.120 0.138 0.000 0.281 28 V C 0.235 176.340 176.094 0.019 0.000 1.015 28 V CA -0.899 61.483 62.300 0.137 0.000 0.823 28 V CB 1.117 33.066 31.823 0.209 0.000 1.009 28 V HN 0.872 nan 8.190 nan 0.000 0.436 29 A N 8.799 131.606 122.820 -0.021 0.000 2.455 29 A HA 0.549 4.952 4.320 0.138 0.000 0.244 29 A C -1.956 175.603 177.584 -0.042 0.000 1.099 29 A CA -0.576 51.440 52.037 -0.034 0.000 0.786 29 A CB -0.190 18.783 19.000 -0.045 0.000 1.051 29 A HN 0.627 nan 8.150 nan 0.000 0.508 30 P HA 0.297 nan 4.420 nan 0.000 0.278 30 P C -2.791 174.490 177.300 -0.032 0.000 1.266 30 P CA -1.611 61.468 63.100 -0.035 0.000 0.807 30 P CB -0.052 31.627 31.700 -0.035 0.000 1.094 31 P HA 0.153 nan 4.420 nan 0.000 0.276 31 P C -0.043 177.239 177.300 -0.031 0.000 1.253 31 P CA 0.254 63.341 63.100 -0.021 0.000 0.766 31 P CB 0.747 32.441 31.700 -0.010 0.000 0.845 32 K N 2.016 122.399 120.400 -0.029 0.000 2.386 32 K HA 0.451 4.854 4.320 0.138 0.000 0.249 32 K C 0.786 177.357 176.600 -0.048 0.000 1.055 32 K CA -0.670 55.596 56.287 -0.034 0.000 0.930 32 K CB 0.175 32.663 32.500 -0.021 0.000 1.230 32 K HN 0.481 nan 8.250 nan 0.000 0.507 33 A N 0.327 123.103 122.820 -0.074 0.000 2.520 33 A HA 0.018 4.421 4.320 0.138 0.000 0.235 33 A C -0.500 177.037 177.584 -0.077 0.000 1.065 33 A CA 0.177 52.097 52.037 -0.196 0.000 0.764 33 A CB -0.750 18.091 19.000 -0.265 0.000 1.002 33 A HN 0.741 nan 8.150 nan 0.000 0.502 34 Y N -1.440 118.852 120.300 -0.013 0.000 4.236 34 Y HA -0.243 4.390 4.550 0.137 0.000 0.220 34 Y C 0.462 176.354 175.900 -0.013 0.000 1.115 34 Y CA 1.517 59.609 58.100 -0.013 0.000 1.811 34 Y CB -2.322 36.129 38.460 -0.016 0.000 1.581 34 Y HN 0.800 nan 8.280 nan 0.000 0.643 35 E N -1.093 119.150 120.200 0.071 0.000 2.339 35 E HA 0.827 5.260 4.350 0.138 0.000 0.262 35 E C -0.854 175.764 176.600 0.030 0.000 0.934 35 E CA -1.294 55.135 56.400 0.048 0.000 0.802 35 E CB 2.864 32.578 29.700 0.024 0.000 1.275 35 E HN -0.097 nan 8.360 nan 0.000 0.427 36 V N 1.262 121.197 119.914 0.035 0.000 2.686 36 V HA 0.366 4.569 4.120 0.138 0.000 0.306 36 V C -0.642 175.478 176.094 0.044 0.000 1.065 36 V CA -0.722 61.599 62.300 0.034 0.000 0.894 36 V CB 2.025 33.870 31.823 0.038 0.000 1.004 36 V HN 0.512 nan 8.190 nan 0.000 0.424 37 R N 4.074 124.604 120.500 0.050 0.000 2.407 37 R HA 0.773 5.196 4.340 0.138 0.000 0.303 37 R C -1.390 174.967 176.300 0.095 0.000 0.981 37 R CA -0.448 55.702 56.100 0.084 0.000 0.905 37 R CB 1.242 31.595 30.300 0.089 0.000 1.099 37 R HN 0.686 nan 8.270 nan 0.000 0.459 38 I N 2.676 123.303 120.570 0.095 0.000 2.689 38 I HA 0.321 4.574 4.170 0.138 0.000 0.299 38 I C -0.486 175.585 176.117 -0.077 0.000 1.059 38 I CA -0.884 60.426 61.300 0.017 0.000 1.055 38 I CB 2.305 40.295 38.000 -0.017 0.000 1.243 38 I HN 0.410 nan 8.210 nan 0.000 0.425 39 K N 5.321 125.598 120.400 -0.206 0.000 2.293 39 K HA 0.446 4.849 4.320 0.138 0.000 0.267 39 K C -0.969 175.349 176.600 -0.470 0.000 1.010 39 K CA -0.820 55.139 56.287 -0.548 0.000 0.875 39 K CB 1.094 33.346 32.500 -0.415 0.000 1.106 39 K HN 0.434 nan 8.250 nan 0.000 0.450 40 M N 4.345 123.538 119.600 -0.678 0.000 2.217 40 M HA 0.033 4.596 4.480 0.138 0.000 0.352 40 M C 0.367 176.348 176.300 -0.531 0.000 1.376 40 M CA 0.155 55.026 55.300 -0.715 0.000 1.107 40 M CB 1.299 33.100 32.600 -1.332 0.000 1.723 40 M HN 0.505 nan 8.290 nan 0.000 0.461 41 V N 2.762 122.560 119.914 -0.194 0.000 2.795 41 V HA 0.462 4.665 4.120 0.138 0.000 0.243 41 V C 0.469 176.676 176.094 0.188 0.000 1.069 41 V CA 0.870 63.172 62.300 0.004 0.000 1.089 41 V CB -0.081 31.729 31.823 -0.021 0.000 0.756 41 V HN 0.887 nan 8.190 nan 0.000 0.471 42 A N 0.174 123.095 122.820 0.169 0.000 2.566 42 A HA 0.721 5.123 4.320 0.138 0.000 0.297 42 A C -1.224 176.478 177.584 0.198 0.000 1.059 42 A CA -0.218 51.941 52.037 0.204 0.000 0.691 42 A CB 2.027 21.074 19.000 0.078 0.000 1.282 42 A HN 0.693 nan 8.150 nan 0.000 0.401 43 V N -0.259 119.792 119.914 0.228 0.000 2.709 43 V HA 0.962 5.165 4.120 0.138 0.000 0.308 43 V C 0.251 176.410 176.094 0.109 0.000 1.062 43 V CA 0.004 62.428 62.300 0.207 0.000 0.901 43 V CB 1.328 33.392 31.823 0.402 0.000 1.003 43 V HN 1.706 nan 8.190 nan 0.000 0.425 44 G N 3.196 112.029 108.800 0.055 0.000 2.425 44 G HA2 0.644 4.686 3.960 0.138 0.000 0.302 44 G HA3 0.644 4.686 3.960 0.138 0.000 0.302 44 G C -0.474 174.420 174.900 -0.010 0.000 1.159 44 G CA -0.922 44.174 45.100 -0.006 0.000 0.865 44 G HN 0.868 nan 8.290 nan 0.000 0.515 45 I N 1.284 121.790 120.570 -0.106 0.000 2.291 45 I HA 0.157 4.410 4.170 0.138 0.000 0.292 45 I C 0.378 176.389 176.117 -0.177 0.000 1.064 45 I CA -0.351 60.835 61.300 -0.190 0.000 1.269 45 I CB 0.742 38.423 38.000 -0.532 0.000 1.418 45 I HN 0.316 nan 8.210 nan 0.000 0.485 46 C N 6.268 125.512 119.300 -0.093 0.000 2.364 46 C HA 0.330 4.873 4.460 0.138 0.000 0.356 46 C C 1.973 176.959 174.990 -0.007 0.000 1.201 46 C CA -0.574 58.407 59.018 -0.062 0.000 2.227 46 C CB 1.311 28.998 27.740 -0.088 0.000 2.387 46 C HN 0.942 nan 8.230 nan 0.000 0.546 47 R N 1.504 121.982 120.500 -0.036 0.000 2.189 47 R HA -0.033 4.390 4.340 0.138 0.000 0.223 47 R C 1.792 177.950 176.300 -0.238 0.000 1.092 47 R CA 2.371 58.399 56.100 -0.121 0.000 0.989 47 R CB -0.815 29.404 30.300 -0.135 0.000 0.876 47 R HN 0.907 nan 8.270 nan 0.000 0.457 48 T N 1.007 115.562 114.554 0.002 0.000 2.720 48 T HA -0.137 4.296 4.350 0.138 0.000 0.268 48 T C 0.938 175.788 174.700 0.250 0.000 1.037 48 T CA 1.744 63.954 62.100 0.183 0.000 1.144 48 T CB -0.317 68.651 68.868 0.167 0.000 0.864 48 T HN 0.368 nan 8.240 nan 0.000 0.444 49 D N 1.005 121.592 120.400 0.312 0.000 2.178 49 D HA -0.105 4.618 4.640 0.138 0.000 0.201 49 D C 1.961 178.456 176.300 0.324 0.000 0.980 49 D CA 0.833 55.020 54.000 0.312 0.000 0.842 49 D CB -0.328 40.758 40.800 0.476 0.000 0.948 49 D HN 0.348 nan 8.370 nan 0.000 0.472 50 D N 0.095 120.700 120.400 0.342 0.000 2.149 50 D HA -0.136 4.587 4.640 0.138 0.000 0.201 50 D C 1.736 178.151 176.300 0.191 0.000 0.972 50 D CA 0.651 54.848 54.000 0.329 0.000 0.835 50 D CB 0.111 41.083 40.800 0.288 0.000 0.966 50 D HN 0.222 nan 8.370 nan 0.000 0.476 51 H N -0.075 119.105 119.070 0.183 0.000 2.457 51 H HA -0.074 4.564 4.556 0.138 0.000 0.297 51 H C 2.215 177.587 175.328 0.073 0.000 1.092 51 H CA 0.524 56.644 56.048 0.121 0.000 1.309 51 H CB -0.124 29.710 29.762 0.120 0.000 1.382 51 H HN 0.117 nan 8.280 nan 0.000 0.535 52 V N -0.061 119.943 119.914 0.150 0.000 2.535 52 V HA -0.132 4.071 4.120 0.138 0.000 0.246 52 V C 2.624 178.698 176.094 -0.034 0.000 1.045 52 V CA 0.822 63.134 62.300 0.020 0.000 1.058 52 V CB -0.405 31.340 31.823 -0.131 0.000 0.689 52 V HN 0.164 nan 8.190 nan 0.000 0.461 53 V N 0.138 120.026 119.914 -0.043 0.000 2.237 53 V HA -0.245 3.958 4.120 0.138 0.000 0.245 53 V C 2.554 178.623 176.094 -0.041 0.000 1.046 53 V CA 2.451 64.680 62.300 -0.117 0.000 1.007 53 V CB -1.023 30.724 31.823 -0.127 0.000 0.638 53 V HN 0.553 nan 8.190 nan 0.000 0.445 54 S N -0.145 115.575 115.700 0.034 0.000 2.402 54 S HA -0.033 4.519 4.470 0.138 0.000 0.233 54 S C 1.623 176.242 174.600 0.032 0.000 1.030 54 S CA 1.393 59.619 58.200 0.043 0.000 1.003 54 S CB -0.360 62.904 63.200 0.105 0.000 0.813 54 S HN 1.157 nan 8.310 nan 0.000 0.477 55 G N 0.816 109.639 108.800 0.038 0.000 2.135 55 G HA2 -0.220 3.823 3.960 0.138 0.000 0.183 55 G HA3 -0.220 3.823 3.960 0.138 0.000 0.183 55 G C 0.353 175.272 174.900 0.032 0.000 1.004 55 G CA 0.242 45.355 45.100 0.023 0.000 0.677 55 G HN 0.555 nan 8.290 nan 0.000 0.512 56 N N -0.967 117.765 118.700 0.055 0.000 2.395 56 N HA 0.259 5.082 4.740 0.138 0.000 0.175 56 N C 0.526 176.033 175.510 -0.005 0.000 1.029 56 N CA 0.432 53.489 53.050 0.012 0.000 0.897 56 N CB 0.517 38.982 38.487 -0.037 0.000 0.991 56 N HN 0.440 nan 8.380 nan 0.000 0.441 57 L N 1.158 122.408 121.223 0.046 0.000 2.356 57 L HA 0.464 4.887 4.340 0.138 0.000 0.277 57 L C -1.045 175.864 176.870 0.066 0.000 0.996 57 L CA -0.762 54.113 54.840 0.059 0.000 0.822 57 L CB 1.747 43.881 42.059 0.125 0.000 1.256 57 L HN -0.304 nan 8.230 nan 0.000 0.413 58 V N 4.270 124.214 119.914 0.050 0.000 2.465 58 V HA 0.698 4.901 4.120 0.138 0.000 0.279 58 V C 0.219 176.347 176.094 0.056 0.000 1.045 58 V CA -0.127 62.195 62.300 0.038 0.000 0.938 58 V CB 1.386 33.221 31.823 0.020 0.000 0.986 58 V HN 0.918 nan 8.190 nan 0.000 0.467 59 T N 5.647 120.225 114.554 0.040 0.000 2.932 59 T HA 0.482 4.914 4.350 0.138 0.000 0.318 59 T C -2.977 171.695 174.700 -0.047 0.000 1.265 59 T CA -0.970 61.154 62.100 0.040 0.000 1.036 59 T CB 2.148 71.115 68.868 0.165 0.000 1.209 59 T HN 0.542 nan 8.240 nan 0.000 0.484 60 P HA 0.324 nan 4.420 nan 0.000 0.271 60 P C -0.629 176.498 177.300 -0.288 0.000 1.226 60 P CA -0.266 62.667 63.100 -0.279 0.000 0.765 60 P CB 0.509 31.906 31.700 -0.505 0.000 0.835 61 L N 5.122 126.302 121.223 -0.072 0.000 2.387 61 L HA 0.452 4.875 4.340 0.138 0.000 0.266 61 L C -1.929 175.083 176.870 0.237 0.000 1.059 61 L CA -2.342 52.525 54.840 0.045 0.000 0.801 61 L CB 0.645 42.720 42.059 0.026 0.000 1.223 61 L HN 0.186 nan 8.230 nan 0.000 0.456 62 P HA 0.214 nan 4.420 nan 0.000 0.272 62 P C -1.126 176.188 177.300 0.023 0.000 1.230 62 P CA -0.111 62.996 63.100 0.010 0.000 0.788 62 P CB 1.135 32.749 31.700 -0.143 0.000 0.949 63 V N 1.956 121.801 119.914 -0.116 0.000 3.216 63 V HA 0.486 4.689 4.120 0.138 0.000 0.302 63 V C -1.604 174.422 176.094 -0.114 0.000 1.286 63 V CA -0.879 61.402 62.300 -0.032 0.000 1.048 63 V CB 2.108 33.923 31.823 -0.013 0.000 1.081 63 V HN 0.273 nan 8.190 nan 0.000 0.442 64 I N 5.172 125.692 120.570 -0.084 0.000 2.382 64 I HA 0.402 4.655 4.170 0.138 0.000 0.285 64 I C -0.028 176.050 176.117 -0.064 0.000 1.007 64 I CA -0.284 60.952 61.300 -0.106 0.000 1.142 64 I CB 1.424 39.212 38.000 -0.353 0.000 1.289 64 I HN 0.449 nan 8.210 nan 0.000 0.453 65 L N 5.132 126.289 121.223 -0.110 0.000 2.543 65 L HA 0.780 5.202 4.340 0.138 0.000 0.231 65 L C 0.670 177.148 176.870 -0.653 0.000 1.194 65 L CA -0.476 54.136 54.840 -0.380 0.000 0.823 65 L CB 0.574 42.396 42.059 -0.395 0.000 1.374 65 L HN 0.778 nan 8.230 nan 0.000 0.507 66 G N -0.218 108.210 108.800 -0.619 0.000 2.885 66 G HA2 0.070 4.113 3.960 0.138 0.000 0.685 66 G HA3 0.070 4.113 3.960 0.138 0.000 0.685 66 G C -0.577 174.309 174.900 -0.024 0.000 1.216 66 G CA -0.147 44.448 45.100 -0.842 0.000 0.790 66 G HN 1.076 nan 8.290 nan 0.000 0.631 67 H N -0.287 118.714 119.070 -0.115 0.000 3.780 67 H HA 0.232 4.870 4.556 0.136 0.000 0.266 67 H C 0.080 175.407 175.328 -0.002 0.000 1.144 67 H CA 0.458 56.484 56.048 -0.036 0.000 1.176 67 H CB 0.432 30.133 29.762 -0.102 0.000 1.690 67 H HN 0.642 nan 8.280 nan 0.000 0.835 68 E N 1.690 121.714 120.200 -0.293 0.000 2.121 68 E HA 0.640 5.073 4.350 0.138 0.000 0.255 68 E C -1.047 175.540 176.600 -0.022 0.000 0.906 68 E CA -0.528 55.786 56.400 -0.143 0.000 0.745 68 E CB 0.723 30.276 29.700 -0.244 0.000 1.155 68 E HN 0.489 nan 8.360 nan 0.000 0.424 69 A N 2.770 125.605 122.820 0.024 0.000 2.599 69 A HA 0.880 5.283 4.320 0.138 0.000 0.290 69 A C -1.650 175.943 177.584 0.016 0.000 1.101 69 A CA -0.242 51.813 52.037 0.031 0.000 0.674 69 A CB 1.632 20.651 19.000 0.033 0.000 1.277 69 A HN 0.601 nan 8.150 nan 0.000 0.419 70 A N -0.679 122.138 122.820 -0.005 0.000 2.486 70 A HA 0.976 5.379 4.320 0.138 0.000 0.300 70 A C -0.078 177.474 177.584 -0.054 0.000 1.048 70 A CA 0.088 52.111 52.037 -0.023 0.000 0.696 70 A CB 1.517 20.501 19.000 -0.026 0.000 1.278 70 A HN 2.587 nan 8.150 nan 0.000 0.405 71 G N -0.227 108.535 108.800 -0.063 0.000 2.554 71 G HA2 0.572 4.614 3.960 0.138 0.000 0.306 71 G HA3 0.572 4.614 3.960 0.138 0.000 0.306 71 G C -1.707 173.151 174.900 -0.071 0.000 1.320 71 G CA -0.538 44.503 45.100 -0.100 0.000 0.800 71 G HN 0.749 nan 8.290 nan 0.000 0.481 72 I N 0.380 120.901 120.570 -0.082 0.000 2.530 72 I HA 0.359 4.612 4.170 0.138 0.000 0.297 72 I C 0.073 176.174 176.117 -0.027 0.000 1.011 72 I CA -1.077 60.197 61.300 -0.044 0.000 1.107 72 I CB 2.325 40.302 38.000 -0.038 0.000 1.285 72 I HN 0.166 nan 8.210 nan 0.000 0.436 73 V N 6.065 125.977 119.914 -0.004 0.000 2.450 73 V HA -0.023 4.180 4.120 0.138 0.000 0.281 73 V C 1.187 177.299 176.094 0.031 0.000 1.019 73 V CA 0.319 62.628 62.300 0.014 0.000 1.062 73 V CB 0.483 32.314 31.823 0.014 0.000 0.979 73 V HN 0.822 nan 8.190 nan 0.000 0.477 74 E N 3.731 123.966 120.200 0.059 0.000 2.057 74 E HA 0.003 4.435 4.350 0.138 0.000 0.190 74 E C 0.803 177.434 176.600 0.051 0.000 0.969 74 E CA 1.200 57.652 56.400 0.087 0.000 0.812 74 E CB 0.697 30.511 29.700 0.190 0.000 0.777 74 E HN 0.818 nan 8.360 nan 0.000 0.455 75 S N -0.642 115.082 115.700 0.041 0.000 2.638 75 S HA 0.597 5.150 4.470 0.138 0.000 0.274 75 S C -0.510 174.098 174.600 0.012 0.000 1.157 75 S CA -0.463 57.747 58.200 0.017 0.000 0.826 75 S CB 1.776 64.979 63.200 0.005 0.000 1.139 75 S HN 0.147 nan 8.310 nan 0.000 0.474 76 V N -1.141 118.772 119.914 -0.002 0.000 2.823 76 V HA 0.991 5.194 4.120 0.138 0.000 0.312 76 V C 0.564 176.640 176.094 -0.030 0.000 1.072 76 V CA -0.209 62.085 62.300 -0.009 0.000 0.937 76 V CB 1.007 32.825 31.823 -0.009 0.000 1.013 76 V HN 1.337 nan 8.190 nan 0.000 0.430 77 G N 1.962 110.735 108.800 -0.045 0.000 2.563 77 G HA2 0.493 4.536 3.960 0.138 0.000 0.283 77 G HA3 0.493 4.536 3.960 0.138 0.000 0.283 77 G C -0.305 174.517 174.900 -0.129 0.000 1.309 77 G CA -0.795 44.258 45.100 -0.079 0.000 1.022 77 G HN 0.946 nan 8.290 nan 0.000 0.501 78 E N -0.562 119.533 120.200 -0.175 0.000 2.376 78 E HA 0.388 4.821 4.350 0.138 0.000 0.266 78 E C 1.031 177.388 176.600 -0.404 0.000 1.009 78 E CA 0.557 56.825 56.400 -0.220 0.000 0.902 78 E CB 0.721 30.301 29.700 -0.200 0.000 0.972 78 E HN 0.952 nan 8.360 nan 0.000 0.439 79 G N 2.001 110.612 108.800 -0.314 0.000 2.258 79 G HA2 -0.313 3.730 3.960 0.138 0.000 0.233 79 G HA3 -0.313 3.730 3.960 0.138 0.000 0.233 79 G C 0.412 175.232 174.900 -0.134 0.000 1.006 79 G CA -0.079 44.801 45.100 -0.365 0.000 0.620 79 G HN 0.473 nan 8.290 nan 0.000 0.511 80 V N 3.129 122.983 119.914 -0.101 0.000 2.441 80 V HA 0.295 4.497 4.120 0.138 0.000 0.279 80 V C 1.893 178.006 176.094 0.031 0.000 0.990 80 V CA 1.738 64.056 62.300 0.030 0.000 1.116 80 V CB 0.502 32.332 31.823 0.010 0.000 0.977 80 V HN 0.783 nan 8.190 nan 0.000 0.470 81 T N -0.117 114.474 114.554 0.062 0.000 3.015 81 T HA -0.079 4.353 4.350 0.138 0.000 0.250 81 T C 1.692 176.412 174.700 0.034 0.000 1.057 81 T CA 0.641 62.766 62.100 0.042 0.000 1.066 81 T CB -0.062 68.838 68.868 0.052 0.000 0.959 81 T HN 0.703 nan 8.240 nan 0.000 0.488 82 T N -0.287 114.292 114.554 0.041 0.000 3.055 82 T HA 0.290 4.723 4.350 0.138 0.000 0.265 82 T C 0.543 175.257 174.700 0.023 0.000 1.111 82 T CA 0.025 62.143 62.100 0.030 0.000 1.118 82 T CB -0.155 68.732 68.868 0.032 0.000 0.909 82 T HN 0.329 nan 8.240 nan 0.000 0.501 83 V N -0.046 119.882 119.914 0.022 0.000 3.087 83 V HA 0.600 4.803 4.120 0.138 0.000 0.306 83 V C -1.831 174.271 176.094 0.013 0.000 1.187 83 V CA -1.278 61.032 62.300 0.017 0.000 0.999 83 V CB 2.573 34.407 31.823 0.019 0.000 1.049 83 V HN 0.306 nan 8.190 nan 0.000 0.431 84 K N 4.576 124.981 120.400 0.009 0.000 2.328 84 K HA 0.634 5.037 4.320 0.138 0.000 0.246 84 K C -2.784 173.821 176.600 0.008 0.000 0.955 84 K CA -1.915 54.376 56.287 0.007 0.000 0.817 84 K CB 2.014 34.516 32.500 0.005 0.000 1.208 84 K HN 0.401 nan 8.250 nan 0.000 0.432 85 P HA -0.101 nan 4.420 nan 0.000 0.267 85 P C 0.619 177.924 177.300 0.010 0.000 1.201 85 P CA 1.048 64.155 63.100 0.011 0.000 0.775 85 P CB 0.426 32.133 31.700 0.011 0.000 0.854 86 G N 0.911 109.718 108.800 0.011 0.000 2.284 86 G HA2 -0.202 3.841 3.960 0.138 0.000 0.247 86 G HA3 -0.202 3.841 3.960 0.138 0.000 0.247 86 G C -0.002 174.899 174.900 0.003 0.000 1.012 86 G CA -0.120 44.984 45.100 0.007 0.000 0.618 86 G HN 0.544 nan 8.290 nan 0.000 0.521 87 D N 1.401 121.803 120.400 0.003 0.000 2.382 87 D HA 0.388 5.110 4.640 0.138 0.000 0.245 87 D C 0.631 176.929 176.300 -0.003 0.000 1.120 87 D CA 0.215 54.215 54.000 0.001 0.000 0.890 87 D CB 0.923 41.725 40.800 0.004 0.000 1.201 87 D HN 0.306 nan 8.370 nan 0.000 0.433 88 K N 0.809 121.205 120.400 -0.005 0.000 2.322 88 K HA 0.366 4.769 4.320 0.138 0.000 0.283 88 K C -0.335 176.261 176.600 -0.008 0.000 1.042 88 K CA -0.449 55.831 56.287 -0.011 0.000 0.958 88 K CB 0.884 33.378 32.500 -0.011 0.000 0.984 88 K HN 0.257 nan 8.250 nan 0.000 0.473 89 V N 0.556 120.464 119.914 -0.010 0.000 3.087 89 V HA 0.552 4.755 4.120 0.138 0.000 0.306 89 V C -0.785 175.310 176.094 0.001 0.000 1.187 89 V CA -1.116 61.184 62.300 -0.001 0.000 0.999 89 V CB 1.695 33.522 31.823 0.006 0.000 1.049 89 V HN 0.593 nan 8.190 nan 0.000 0.431 90 I N 4.157 124.736 120.570 0.016 0.000 2.362 90 I HA 0.486 4.739 4.170 0.138 0.000 0.289 90 I C -2.372 173.782 176.117 0.062 0.000 0.994 90 I CA -2.126 59.194 61.300 0.035 0.000 1.158 90 I CB 2.825 40.849 38.000 0.041 0.000 1.315 90 I HN 0.553 nan 8.210 nan 0.000 0.451 91 P HA 0.177 nan 4.420 nan 0.000 0.276 91 P C -1.036 176.358 177.300 0.157 0.000 1.235 91 P CA -0.130 63.028 63.100 0.096 0.000 0.772 91 P CB 0.780 32.529 31.700 0.082 0.000 0.871 92 L N 5.123 126.444 121.223 0.164 0.000 2.264 92 L HA 0.303 4.726 4.340 0.138 0.000 0.289 92 L C 1.648 178.618 176.870 0.167 0.000 1.044 92 L CA -0.837 54.145 54.840 0.237 0.000 0.807 92 L CB 0.265 42.446 42.059 0.202 0.000 1.192 92 L HN 0.364 nan 8.230 nan 0.000 0.425 93 F N 0.153 120.070 119.950 -0.056 0.000 2.802 93 F HA 0.167 4.777 4.527 0.137 0.000 0.300 93 F C 0.473 176.168 175.800 -0.174 0.000 1.168 93 F CA -0.234 57.665 58.000 -0.169 0.000 1.433 93 F CB -0.350 38.479 39.000 -0.286 0.000 1.115 93 F HN 0.278 nan 8.300 nan 0.000 0.582 94 T N 4.177 118.447 114.554 -0.473 0.000 2.949 94 T HA 0.310 4.743 4.350 0.138 0.000 0.300 94 T C -2.767 171.865 174.700 -0.114 0.000 0.988 94 T CA -1.441 60.450 62.100 -0.349 0.000 0.993 94 T CB 2.121 70.740 68.868 -0.415 0.000 0.984 94 T HN -0.167 nan 8.240 nan 0.000 0.442 95 P HA 0.102 nan 4.420 nan 0.000 0.269 95 P C -0.725 176.545 177.300 -0.050 0.000 1.215 95 P CA -0.301 62.763 63.100 -0.060 0.000 0.780 95 P CB 0.807 32.462 31.700 -0.076 0.000 0.898 96 Q N 1.607 121.389 119.800 -0.030 0.000 2.788 96 Q HA 0.193 4.616 4.340 0.138 0.000 0.261 96 Q C 1.108 177.087 176.000 -0.035 0.000 1.029 96 Q CA -0.478 55.308 55.803 -0.028 0.000 0.848 96 Q CB -0.189 28.542 28.738 -0.012 0.000 1.185 96 Q HN 0.626 nan 8.270 nan 0.000 0.482 97 C N 0.767 120.036 119.300 -0.051 0.000 2.410 97 C HA 0.107 4.649 4.460 0.138 0.000 0.281 97 C C 1.721 176.679 174.990 -0.052 0.000 1.318 97 C CA 0.932 59.914 59.018 -0.059 0.000 1.776 97 C CB -1.259 26.439 27.740 -0.071 0.000 1.942 97 C HN 1.014 nan 8.230 nan 0.000 0.508 98 G N 0.351 109.127 108.800 -0.040 0.000 2.184 98 G HA2 -0.313 3.730 3.960 0.138 0.000 0.264 98 G HA3 -0.313 3.730 3.960 0.138 0.000 0.264 98 G C 0.820 175.701 174.900 -0.033 0.000 0.975 98 G CA 0.868 45.950 45.100 -0.031 0.000 0.642 98 G HN 0.661 nan 8.290 nan 0.000 0.536 99 K N -0.603 119.773 120.400 -0.041 0.000 2.450 99 K HA 0.280 4.683 4.320 0.138 0.000 0.206 99 K C 1.527 178.107 176.600 -0.034 0.000 1.148 99 K CA 0.364 56.628 56.287 -0.038 0.000 1.014 99 K CB 0.657 33.128 32.500 -0.049 0.000 0.966 99 K HN 0.668 nan 8.250 nan 0.000 0.566 100 C N -0.035 119.244 119.300 -0.035 0.000 2.403 100 C HA 0.392 4.935 4.460 0.138 0.000 0.361 100 C C 1.955 176.933 174.990 -0.020 0.000 1.274 100 C CA -0.862 58.137 59.018 -0.030 0.000 2.433 100 C CB 1.551 29.268 27.740 -0.039 0.000 2.323 100 C HN 0.469 nan 8.230 nan 0.000 0.614 101 R N 0.991 121.482 120.500 -0.014 0.000 2.112 101 R HA -0.135 4.288 4.340 0.138 0.000 0.242 101 R C 1.637 177.937 176.300 -0.001 0.000 1.137 101 R CA 2.846 58.942 56.100 -0.006 0.000 0.944 101 R CB -1.068 29.231 30.300 -0.001 0.000 0.857 101 R HN 0.752 nan 8.270 nan 0.000 0.435 102 V N -0.101 119.814 119.914 0.002 0.000 2.261 102 V HA -0.336 3.866 4.120 0.138 0.000 0.246 102 V C 2.633 178.731 176.094 0.005 0.000 1.047 102 V CA 2.041 64.348 62.300 0.013 0.000 1.015 102 V CB -0.807 31.029 31.823 0.022 0.000 0.642 102 V HN 0.588 nan 8.190 nan 0.000 0.446 103 C N -0.069 119.226 119.300 -0.008 0.000 2.411 103 C HA -0.165 4.378 4.460 0.138 0.000 0.279 103 C C 2.706 177.693 174.990 -0.005 0.000 1.288 103 C CA 1.179 60.191 59.018 -0.009 0.000 1.764 103 C CB -1.119 26.608 27.740 -0.021 0.000 1.974 103 C HN 0.557 nan 8.230 nan 0.000 0.498 104 K N 0.268 120.664 120.400 -0.006 0.000 2.365 104 K HA -0.017 4.385 4.320 0.138 0.000 0.197 104 K C 0.619 177.219 176.600 -0.000 0.000 1.042 104 K CA 0.111 56.395 56.287 -0.004 0.000 0.987 104 K CB -0.176 32.321 32.500 -0.006 0.000 0.779 104 K HN 0.368 nan 8.250 nan 0.000 0.484 105 N N 2.349 121.050 118.700 0.002 0.000 2.442 105 N HA 0.003 4.825 4.740 0.138 0.000 0.265 105 N C -1.740 173.773 175.510 0.004 0.000 1.138 105 N CA -1.908 51.144 53.050 0.003 0.000 0.956 105 N CB 1.091 39.581 38.487 0.005 0.000 1.067 105 N HN -0.110 nan 8.380 nan 0.000 0.474 106 P HA -0.133 nan 4.420 nan 0.000 0.220 106 P C -0.136 177.165 177.300 0.002 0.000 1.144 106 P CA 1.313 64.416 63.100 0.005 0.000 0.800 106 P CB 0.441 32.144 31.700 0.005 0.000 0.772 107 E N -1.052 119.147 120.200 -0.001 0.000 2.548 107 E HA 0.198 4.631 4.350 0.138 0.000 0.206 107 E C -0.046 176.551 176.600 -0.004 0.000 1.005 107 E CA -0.115 56.281 56.400 -0.008 0.000 0.951 107 E CB 0.501 30.195 29.700 -0.010 0.000 1.035 107 E HN 0.063 nan 8.360 nan 0.000 0.470 108 S N 0.527 116.231 115.700 0.007 0.000 2.568 108 S HA 0.304 4.857 4.470 0.138 0.000 0.302 108 S C 0.275 174.895 174.600 0.033 0.000 1.082 108 S CA -0.827 57.385 58.200 0.021 0.000 1.009 108 S CB 1.041 64.257 63.200 0.028 0.000 1.069 108 S HN 0.368 nan 8.310 nan 0.000 0.500 109 N N 0.428 119.165 118.700 0.061 0.000 2.129 109 N HA -0.043 4.780 4.740 0.138 0.000 0.222 109 N C -0.346 175.228 175.510 0.106 0.000 1.303 109 N CA -0.084 53.007 53.050 0.069 0.000 0.897 109 N CB -0.264 38.263 38.487 0.067 0.000 1.093 109 N HN 0.583 nan 8.380 nan 0.000 0.501 110 Y N 3.078 123.368 120.300 -0.018 0.000 2.603 110 Y HA 0.303 4.935 4.550 0.138 0.000 0.341 110 Y C 0.631 176.510 175.900 -0.034 0.000 1.272 110 Y CA -1.072 57.009 58.100 -0.032 0.000 1.891 110 Y CB -0.867 37.576 38.460 -0.028 0.000 1.910 110 Y HN 0.253 nan 8.280 nan 0.000 0.432 111 C N 4.955 124.164 119.300 -0.151 0.000 2.641 111 C HA -0.044 4.498 4.460 0.138 0.000 0.412 111 C C 1.905 176.734 174.990 -0.267 0.000 1.312 111 C CA -0.217 58.705 59.018 -0.160 0.000 1.838 111 C CB -0.514 27.153 27.740 -0.122 0.000 2.682 111 C HN 0.984 nan 8.230 nan 0.000 0.627 112 L N 3.439 124.565 121.223 -0.162 0.000 2.362 112 L HA -0.028 4.395 4.340 0.138 0.000 0.219 112 L C 2.092 178.868 176.870 -0.156 0.000 1.134 112 L CA 1.031 55.779 54.840 -0.152 0.000 0.807 112 L CB -0.558 41.454 42.059 -0.078 0.000 0.927 112 L HN 0.694 nan 8.230 nan 0.000 0.447 113 K N 0.846 121.155 120.400 -0.152 0.000 2.458 113 K HA 0.061 4.463 4.320 0.138 0.000 0.194 113 K C 0.294 176.800 176.600 -0.156 0.000 1.024 113 K CA -0.094 56.116 56.287 -0.129 0.000 1.108 113 K CB -0.678 31.760 32.500 -0.103 0.000 0.846 113 K HN 0.516 nan 8.250 nan 0.000 0.518 114 N N 0.042 118.600 118.700 -0.238 0.000 2.354 114 N HA -0.053 4.770 4.740 0.138 0.000 0.246 114 N C -0.006 175.392 175.510 -0.187 0.000 1.285 114 N CA -0.044 52.847 53.050 -0.264 0.000 0.925 114 N CB 0.579 38.776 38.487 -0.484 0.000 1.174 114 N HN -0.172 nan 8.380 nan 0.000 0.478 115 D N -1.187 119.125 120.400 -0.146 0.000 2.620 115 D HA 0.230 4.953 4.640 0.138 0.000 0.260 115 D C 0.580 176.835 176.300 -0.075 0.000 1.367 115 D CA -0.181 53.764 54.000 -0.092 0.000 0.805 115 D CB 0.029 40.786 40.800 -0.072 0.000 1.096 115 D HN 0.553 nan 8.370 nan 0.000 0.488 116 L N -0.646 120.537 121.223 -0.067 0.000 2.068 116 L HA 0.242 4.665 4.340 0.138 0.000 0.204 116 L C 2.494 179.411 176.870 0.080 0.000 1.076 116 L CA 1.212 56.061 54.840 0.015 0.000 0.753 116 L CB -0.589 41.546 42.059 0.127 0.000 0.910 116 L HN 0.189 nan 8.230 nan 0.000 0.439 117 G N -0.101 108.775 108.800 0.125 0.000 2.524 117 G HA2 -0.210 3.833 3.960 0.138 0.000 0.215 117 G HA3 -0.210 3.833 3.960 0.138 0.000 0.215 117 G C 0.585 175.524 174.900 0.066 0.000 1.239 117 G CA 0.432 45.621 45.100 0.149 0.000 0.798 117 G HN 0.368 nan 8.290 nan 0.000 0.557 118 N N 1.335 120.058 118.700 0.037 0.000 2.696 118 N HA 0.302 5.124 4.740 0.138 0.000 0.246 118 N C -2.913 172.603 175.510 0.010 0.000 1.057 118 N CA -1.122 51.941 53.050 0.022 0.000 0.867 118 N CB 2.452 40.950 38.487 0.018 0.000 1.141 118 N HN 0.123 nan 8.380 nan 0.000 0.517 119 P HA 0.082 nan 4.420 nan 0.000 0.269 119 P C 0.023 177.328 177.300 0.008 0.000 1.252 119 P CA -0.003 63.104 63.100 0.012 0.000 0.780 119 P CB 1.320 33.040 31.700 0.033 0.000 0.829 120 R N 2.667 123.174 120.500 0.012 0.000 2.080 120 R HA 0.118 4.541 4.340 0.138 0.000 0.222 120 R C 1.334 177.664 176.300 0.050 0.000 1.107 120 R CA 0.878 56.994 56.100 0.027 0.000 0.980 120 R CB -0.393 29.924 30.300 0.028 0.000 0.879 120 R HN 0.735 nan 8.270 nan 0.000 0.439 121 G N 1.425 110.272 108.800 0.078 0.000 2.140 121 G HA2 -0.248 3.795 3.960 0.138 0.000 0.211 121 G HA3 -0.248 3.795 3.960 0.138 0.000 0.211 121 G C 0.179 175.248 174.900 0.282 0.000 1.013 121 G CA 0.401 45.606 45.100 0.175 0.000 0.705 121 G HN 0.509 nan 8.290 nan 0.000 0.508 122 T N -2.788 111.829 114.554 0.104 0.000 2.676 122 T HA 0.836 5.269 4.350 0.138 0.000 0.269 122 T C 0.556 175.118 174.700 -0.231 0.000 0.952 122 T CA -0.886 61.180 62.100 -0.057 0.000 1.040 122 T CB 2.015 70.871 68.868 -0.020 0.000 1.352 122 T HN 0.404 nan 8.240 nan 0.000 0.554 123 L N 0.209 121.235 121.223 -0.329 0.000 2.492 123 L HA 0.422 4.844 4.340 0.138 0.000 0.263 123 L C 1.834 178.625 176.870 -0.131 0.000 1.062 123 L CA -0.920 53.762 54.840 -0.263 0.000 0.817 123 L CB 0.790 42.680 42.059 -0.281 0.000 1.441 123 L HN 0.814 nan 8.230 nan 0.000 0.493 124 Q N 0.067 119.811 119.800 -0.093 0.000 2.561 124 Q HA -0.158 4.265 4.340 0.138 0.000 0.217 124 Q C 0.235 176.202 176.000 -0.055 0.000 0.980 124 Q CA 0.858 56.621 55.803 -0.067 0.000 0.927 124 Q CB 0.029 28.732 28.738 -0.058 0.000 0.980 124 Q HN 0.526 nan 8.270 nan 0.000 0.525 125 D N -2.435 117.932 120.400 -0.056 0.000 2.395 125 D HA 0.089 4.812 4.640 0.138 0.000 0.213 125 D C 1.058 177.336 176.300 -0.037 0.000 1.110 125 D CA 0.595 54.573 54.000 -0.037 0.000 0.835 125 D CB 0.418 41.203 40.800 -0.025 0.000 0.965 125 D HN 0.164 nan 8.370 nan 0.000 0.505 126 G N 0.452 109.224 108.800 -0.046 0.000 2.176 126 G HA2 -0.243 3.800 3.960 0.138 0.000 0.253 126 G HA3 -0.243 3.800 3.960 0.138 0.000 0.253 126 G C 0.406 175.288 174.900 -0.029 0.000 0.979 126 G CA 0.522 45.605 45.100 -0.029 0.000 0.641 126 G HN 0.782 nan 8.290 nan 0.000 0.530 127 T N -1.832 112.689 114.554 -0.056 0.000 2.932 127 T HA 0.806 5.239 4.350 0.138 0.000 0.289 127 T C 0.184 174.826 174.700 -0.097 0.000 1.039 127 T CA -0.778 61.290 62.100 -0.052 0.000 1.024 127 T CB 2.522 71.365 68.868 -0.041 0.000 1.090 127 T HN 0.450 nan 8.240 nan 0.000 0.496 128 R N 0.001 120.476 120.500 -0.042 0.000 2.549 128 R HA 0.623 5.045 4.340 0.138 0.000 0.259 128 R C 0.702 177.007 176.300 0.008 0.000 1.095 128 R CA -1.093 55.023 56.100 0.026 0.000 1.148 128 R CB 0.619 30.978 30.300 0.098 0.000 1.181 128 R HN 0.510 nan 8.270 nan 0.000 0.571 129 R N 0.477 120.968 120.500 -0.014 0.000 2.518 129 R HA 0.205 4.627 4.340 0.138 0.000 0.419 129 R C -1.096 174.995 176.300 -0.349 0.000 0.902 129 R CA -0.032 55.937 56.100 -0.218 0.000 1.146 129 R CB 0.679 30.797 30.300 -0.303 0.000 1.652 129 R HN 0.316 nan 8.270 nan 0.000 0.555 130 F N 0.277 120.260 119.950 0.055 0.000 2.540 130 F HA 0.513 5.114 4.527 0.124 0.000 0.317 130 F C 0.404 176.216 175.800 0.019 0.000 1.104 130 F CA -0.694 57.310 58.000 0.006 0.000 0.913 130 F CB 2.176 41.142 39.000 -0.056 0.000 1.170 130 F HN -0.307 nan 8.300 nan 0.000 0.450 131 T N 1.011 115.696 114.554 0.218 0.000 2.893 131 T HA 0.586 5.019 4.350 0.138 0.000 0.291 131 T C -1.567 173.228 174.700 0.158 0.000 1.028 131 T CA -0.771 61.419 62.100 0.150 0.000 0.995 131 T CB 1.831 70.762 68.868 0.106 0.000 1.051 131 T HN 0.817 nan 8.240 nan 0.000 0.470 132 C N 3.546 122.947 119.300 0.170 0.000 2.817 132 C HA 0.560 5.103 4.460 0.138 0.000 0.385 132 C C 0.248 175.378 174.990 0.234 0.000 1.050 132 C CA -0.538 58.603 59.018 0.205 0.000 1.245 132 C CB -0.450 27.428 27.740 0.230 0.000 1.706 132 C HN 1.065 nan 8.230 nan 0.000 0.488 133 R N 4.177 124.776 120.500 0.165 0.000 3.525 133 R HA -0.188 4.235 4.340 0.138 0.000 0.276 133 R C 1.307 177.663 176.300 0.093 0.000 1.116 133 R CA 1.281 57.449 56.100 0.112 0.000 0.745 133 R CB -1.912 28.443 30.300 0.091 0.000 1.185 133 R HN 2.243 nan 8.270 nan 0.000 0.454 134 G N -0.390 108.466 108.800 0.092 0.000 2.347 134 G HA2 -0.406 3.637 3.960 0.138 0.000 0.247 134 G HA3 -0.406 3.637 3.960 0.138 0.000 0.247 134 G C 0.193 175.144 174.900 0.086 0.000 1.037 134 G CA 0.807 45.951 45.100 0.073 0.000 0.622 134 G HN 0.369 nan 8.290 nan 0.000 0.521 135 K N 2.614 123.088 120.400 0.123 0.000 2.322 135 K HA 0.402 4.805 4.320 0.138 0.000 0.283 135 K C -2.187 174.488 176.600 0.124 0.000 1.042 135 K CA -1.246 55.124 56.287 0.139 0.000 0.958 135 K CB 1.133 33.770 32.500 0.227 0.000 0.984 135 K HN 0.188 nan 8.250 nan 0.000 0.473 136 P HA 0.077 nan 4.420 nan 0.000 0.271 136 P C -0.678 176.628 177.300 0.010 0.000 1.220 136 P CA -0.029 63.094 63.100 0.037 0.000 0.768 136 P CB 0.610 32.305 31.700 -0.009 0.000 0.848 137 I N 3.563 124.169 120.570 0.060 0.000 2.441 137 I HA 0.309 4.562 4.170 0.138 0.000 0.295 137 I C 0.930 177.140 176.117 0.155 0.000 0.994 137 I CA -1.047 60.292 61.300 0.065 0.000 1.144 137 I CB 0.437 38.479 38.000 0.070 0.000 1.314 137 I HN 0.418 nan 8.210 nan 0.000 0.445 138 H N 4.337 123.515 119.070 0.180 0.000 2.551 138 H HA 0.304 4.945 4.556 0.142 0.000 0.358 138 H C 0.097 175.615 175.328 0.317 0.000 1.151 138 H CA 0.038 56.235 56.048 0.249 0.000 1.374 138 H CB 0.817 30.677 29.762 0.163 0.000 1.473 138 H HN 0.443 nan 8.280 nan 0.000 0.574 139 H N 0.847 120.159 119.070 0.403 0.000 2.500 139 H HA 0.189 4.831 4.556 0.143 0.000 0.351 139 H C -0.929 174.610 175.328 0.352 0.000 1.281 139 H CA -0.350 55.928 56.048 0.383 0.000 1.368 139 H CB 1.371 31.302 29.762 0.283 0.000 1.616 139 H HN 0.374 nan 8.280 nan 0.000 0.591 140 F N 1.437 121.532 119.950 0.242 0.000 2.671 140 F HA 0.176 4.787 4.527 0.139 0.000 0.332 140 F C -0.022 175.833 175.800 0.092 0.000 1.189 140 F CA -0.743 57.322 58.000 0.107 0.000 0.988 140 F CB 0.109 39.129 39.000 0.034 0.000 1.258 140 F HN 0.570 nan 8.300 nan 0.000 0.471 141 L N 5.503 126.542 121.223 -0.306 0.000 4.367 141 L HA -0.298 4.125 4.340 0.138 0.000 0.424 141 L C 1.157 177.987 176.870 -0.066 0.000 1.152 141 L CA 1.006 55.658 54.840 -0.313 0.000 0.974 141 L CB -1.895 39.822 42.059 -0.569 0.000 2.012 141 L HN 1.230 nan 8.230 nan 0.000 0.922 142 G N -0.747 108.089 108.800 0.060 0.000 2.160 142 G HA2 -0.346 3.697 3.960 0.138 0.000 0.251 142 G HA3 -0.346 3.697 3.960 0.138 0.000 0.251 142 G C 0.609 175.616 174.900 0.178 0.000 1.008 142 G CA 1.246 46.414 45.100 0.113 0.000 0.724 142 G HN 0.692 nan 8.290 nan 0.000 0.514 143 T N -4.821 109.855 114.554 0.204 0.000 3.176 143 T HA 0.407 4.840 4.350 0.138 0.000 0.259 143 T C 1.361 176.195 174.700 0.223 0.000 0.978 143 T CA 1.168 63.386 62.100 0.196 0.000 1.050 143 T CB 0.085 69.048 68.868 0.159 0.000 1.136 143 T HN 1.314 nan 8.240 nan 0.000 0.465 144 S N 2.330 118.168 115.700 0.231 0.000 3.447 144 S HA -0.164 4.389 4.470 0.138 0.000 0.371 144 S C 1.018 175.644 174.600 0.043 0.000 0.951 144 S CA 0.847 59.130 58.200 0.138 0.000 1.269 144 S CB -2.088 61.213 63.200 0.169 0.000 0.919 144 S HN 1.052 nan 8.310 nan 0.000 0.516 145 T N -2.547 112.016 114.554 0.016 0.000 3.215 145 T HA 0.145 4.578 4.350 0.138 0.000 0.254 145 T C 0.440 175.255 174.700 0.192 0.000 1.149 145 T CA 0.071 62.189 62.100 0.029 0.000 1.042 145 T CB -0.366 68.525 68.868 0.039 0.000 0.966 145 T HN 0.339 nan 8.240 nan 0.000 0.534 146 F N 2.859 122.851 119.950 0.070 0.000 2.833 146 F HA 0.607 5.212 4.527 0.131 0.000 0.327 146 F C 0.895 176.758 175.800 0.105 0.000 1.184 146 F CA -1.576 56.532 58.000 0.179 0.000 1.328 146 F CB -1.177 37.908 39.000 0.143 0.000 1.440 146 F HN 0.250 nan 8.300 nan 0.000 0.569 147 S N -0.724 115.001 115.700 0.042 0.000 2.556 147 S HA 0.311 4.864 4.470 0.138 0.000 0.271 147 S C 0.608 174.990 174.600 -0.365 0.000 1.135 147 S CA -0.502 57.639 58.200 -0.099 0.000 0.858 147 S CB 1.611 64.710 63.200 -0.167 0.000 1.114 147 S HN 0.322 nan 8.310 nan 0.000 0.468 148 Q N 0.581 120.224 119.800 -0.262 0.000 2.291 148 Q HA 0.074 4.497 4.340 0.138 0.000 0.205 148 Q C -0.784 174.862 176.000 -0.589 0.000 0.970 148 Q CA 1.256 56.789 55.803 -0.450 0.000 0.876 148 Q CB 0.078 28.770 28.738 -0.076 0.000 0.935 148 Q HN 0.650 nan 8.270 nan 0.000 0.455 149 Y N -1.919 118.291 120.300 -0.150 0.000 2.534 149 Y HA 0.430 5.060 4.550 0.133 0.000 0.345 149 Y C -0.261 175.670 175.900 0.052 0.000 1.031 149 Y CA -0.745 57.316 58.100 -0.065 0.000 1.022 149 Y CB 2.594 41.054 38.460 -0.000 0.000 1.292 149 Y HN -0.355 nan 8.280 nan 0.000 0.459 150 T N 1.551 116.231 114.554 0.210 0.000 2.868 150 T HA 0.692 5.124 4.350 0.138 0.000 0.306 150 T C -1.919 172.896 174.700 0.192 0.000 1.224 150 T CA -0.550 61.730 62.100 0.300 0.000 1.012 150 T CB 1.229 70.230 68.868 0.221 0.000 1.221 150 T HN 0.328 nan 8.240 nan 0.000 0.499 151 V N 3.867 123.868 119.914 0.146 0.000 2.417 151 V HA 0.782 4.984 4.120 0.138 0.000 0.291 151 V C 0.082 176.248 176.094 0.120 0.000 1.024 151 V CA -0.595 61.757 62.300 0.087 0.000 0.861 151 V CB 1.236 33.064 31.823 0.009 0.000 0.985 151 V HN 0.797 nan 8.190 nan 0.000 0.436 152 V N 0.697 120.664 119.914 0.089 0.000 3.102 152 V HA 0.677 4.880 4.120 0.138 0.000 0.312 152 V C -0.401 175.723 176.094 0.051 0.000 1.135 152 V CA -0.884 61.467 62.300 0.084 0.000 1.022 152 V CB 2.211 34.087 31.823 0.089 0.000 1.056 152 V HN 0.723 nan 8.190 nan 0.000 0.436 153 D N 1.203 121.624 120.400 0.035 0.000 2.357 153 D HA 0.105 4.828 4.640 0.138 0.000 0.242 153 D C 0.834 177.160 176.300 0.043 0.000 1.153 153 D CA 0.338 54.357 54.000 0.032 0.000 0.918 153 D CB 1.829 42.633 40.800 0.007 0.000 1.181 153 D HN 0.918 nan 8.370 nan 0.000 0.435 154 E N 1.163 121.399 120.200 0.060 0.000 2.110 154 E HA -0.213 4.220 4.350 0.138 0.000 0.193 154 E C 1.250 177.871 176.600 0.035 0.000 0.988 154 E CA 0.891 57.327 56.400 0.060 0.000 0.804 154 E CB 0.114 29.876 29.700 0.104 0.000 0.745 154 E HN 0.406 nan 8.360 nan 0.000 0.458 155 N N 0.282 118.991 118.700 0.014 0.000 2.571 155 N HA -0.061 4.762 4.740 0.138 0.000 0.189 155 N C 0.413 175.926 175.510 0.005 0.000 1.154 155 N CA 0.920 53.969 53.050 -0.002 0.000 0.907 155 N CB 0.190 38.660 38.487 -0.029 0.000 0.977 155 N HN 0.079 nan 8.380 nan 0.000 0.449 156 A N -0.265 122.566 122.820 0.018 0.000 2.827 156 A HA 0.561 4.964 4.320 0.138 0.000 0.300 156 A C -0.489 177.126 177.584 0.052 0.000 1.237 156 A CA -0.506 51.550 52.037 0.033 0.000 0.964 156 A CB 0.108 19.126 19.000 0.030 0.000 1.143 156 A HN 0.108 nan 8.150 nan 0.000 0.554 157 V N -0.127 119.814 119.914 0.045 0.000 2.851 157 V HA 0.706 4.908 4.120 0.138 0.000 0.307 157 V C -0.831 175.284 176.094 0.035 0.000 1.129 157 V CA -0.155 62.172 62.300 0.046 0.000 0.932 157 V CB 1.961 33.809 31.823 0.042 0.000 1.024 157 V HN 0.720 nan 8.190 nan 0.000 0.426 158 A N 5.406 128.246 122.820 0.033 0.000 2.342 158 A HA 0.760 5.162 4.320 0.138 0.000 0.323 158 A C -0.596 176.995 177.584 0.013 0.000 1.125 158 A CA -0.679 51.369 52.037 0.018 0.000 0.785 158 A CB 1.306 20.313 19.000 0.011 0.000 1.221 158 A HN 0.758 nan 8.150 nan 0.000 0.463 159 K N 3.382 123.787 120.400 0.008 0.000 2.227 159 K HA 0.588 4.991 4.320 0.138 0.000 0.280 159 K C -0.523 176.078 176.600 0.001 0.000 1.041 159 K CA -0.307 55.983 56.287 0.005 0.000 0.905 159 K CB 0.419 32.923 32.500 0.007 0.000 1.068 159 K HN 0.753 nan 8.250 nan 0.000 0.470 160 I N -0.526 120.043 120.570 -0.002 0.000 3.170 160 I HA 0.391 4.643 4.170 0.138 0.000 0.312 160 I C -0.475 175.640 176.117 -0.003 0.000 1.085 160 I CA -1.169 60.129 61.300 -0.005 0.000 0.999 160 I CB 1.452 39.446 38.000 -0.010 0.000 1.233 160 I HN 0.535 nan 8.210 nan 0.000 0.467 161 D N 2.141 122.540 120.400 -0.001 0.000 2.570 161 D HA 0.091 4.814 4.640 0.138 0.000 0.243 161 D C 1.290 177.590 176.300 0.001 0.000 1.171 161 D CA 0.926 54.927 54.000 0.001 0.000 0.879 161 D CB 1.283 42.086 40.800 0.005 0.000 1.143 161 D HN 0.709 nan 8.370 nan 0.000 0.511 162 A N 4.140 126.959 122.820 -0.001 0.000 2.042 162 A HA -0.156 4.247 4.320 0.138 0.000 0.222 162 A C 1.968 179.552 177.584 -0.000 0.000 1.167 162 A CA 1.776 53.812 52.037 -0.001 0.000 0.649 162 A CB -0.493 18.506 19.000 -0.002 0.000 0.809 162 A HN 0.683 nan 8.150 nan 0.000 0.457 163 A N -0.305 122.516 122.820 0.001 0.000 2.327 163 A HA 0.445 4.848 4.320 0.138 0.000 0.228 163 A C 0.783 178.375 177.584 0.014 0.000 1.275 163 A CA 0.107 52.146 52.037 0.003 0.000 0.875 163 A CB -0.401 18.598 19.000 -0.002 0.000 0.925 163 A HN 0.269 nan 8.150 nan 0.000 0.493 164 S N 2.750 118.459 115.700 0.015 0.000 2.528 164 S HA 0.325 4.878 4.470 0.138 0.000 0.277 164 S C -2.410 172.203 174.600 0.021 0.000 1.297 164 S CA -0.720 57.498 58.200 0.029 0.000 1.052 164 S CB 0.551 63.756 63.200 0.007 0.000 0.917 164 S HN 0.377 nan 8.310 nan 0.000 0.492 165 P HA 0.087 nan 4.420 nan 0.000 0.264 165 P C 0.579 177.865 177.300 -0.025 0.000 1.537 165 P CA -0.033 63.084 63.100 0.029 0.000 1.189 165 P CB -0.056 31.697 31.700 0.089 0.000 1.687 166 L N 1.985 123.192 121.223 -0.026 0.000 2.351 166 L HA -0.180 4.243 4.340 0.138 0.000 0.220 166 L C 2.130 178.975 176.870 -0.042 0.000 1.127 166 L CA 1.452 56.269 54.840 -0.039 0.000 0.786 166 L CB -0.641 41.404 42.059 -0.023 0.000 0.914 166 L HN 0.364 nan 8.230 nan 0.000 0.443 167 E N -0.760 119.420 120.200 -0.033 0.000 2.463 167 E HA -0.025 4.407 4.350 0.138 0.000 0.193 167 E C 1.111 177.678 176.600 -0.056 0.000 1.041 167 E CA 0.135 56.519 56.400 -0.028 0.000 0.879 167 E CB 0.348 30.043 29.700 -0.009 0.000 0.997 167 E HN 0.339 nan 8.360 nan 0.000 0.478 168 K N 0.452 120.787 120.400 -0.107 0.000 2.313 168 K HA 0.185 4.588 4.320 0.138 0.000 0.215 168 K C 2.040 178.447 176.600 -0.321 0.000 1.109 168 K CA 0.455 56.629 56.287 -0.188 0.000 0.895 168 K CB -0.669 31.716 32.500 -0.192 0.000 1.234 168 K HN -0.027 nan 8.250 nan 0.000 0.463 169 V N 3.187 122.866 119.914 -0.391 0.000 2.794 169 V HA -0.266 3.937 4.120 0.138 0.000 0.260 169 V C 2.465 178.446 176.094 -0.188 0.000 1.103 169 V CA 1.949 64.021 62.300 -0.379 0.000 1.125 169 V CB -0.999 30.651 31.823 -0.289 0.000 0.702 169 V HN 0.437 nan 8.190 nan 0.000 0.494 170 C N -1.644 117.587 119.300 -0.115 0.000 2.432 170 C HA -0.055 4.487 4.460 0.138 0.000 0.282 170 C C 2.364 177.339 174.990 -0.025 0.000 1.388 170 C CA 0.041 59.031 59.018 -0.047 0.000 1.777 170 C CB -1.591 26.138 27.740 -0.018 0.000 1.882 170 C HN 0.515 nan 8.230 nan 0.000 0.520 171 L N 0.883 122.076 121.223 -0.051 0.000 2.131 171 L HA -0.077 4.345 4.340 0.138 0.000 0.210 171 L C 2.744 179.672 176.870 0.096 0.000 1.092 171 L CA 1.537 56.383 54.840 0.010 0.000 0.759 171 L CB -0.492 41.555 42.059 -0.019 0.000 0.903 171 L HN 0.340 nan 8.230 nan 0.000 0.435 172 I N -0.131 120.469 120.570 0.050 0.000 2.567 172 I HA -0.190 4.063 4.170 0.138 0.000 0.257 172 I C 2.539 178.756 176.117 0.168 0.000 1.184 172 I CA 1.059 62.434 61.300 0.124 0.000 1.451 172 I CB -0.783 37.231 38.000 0.023 0.000 1.089 172 I HN 0.267 nan 8.210 nan 0.000 0.441 173 G N -0.241 108.651 108.800 0.154 0.000 2.450 173 G HA2 -0.264 3.778 3.960 0.138 0.000 0.220 173 G HA3 -0.264 3.778 3.960 0.138 0.000 0.220 173 G C 1.443 176.599 174.900 0.426 0.000 1.130 173 G CA 1.204 46.453 45.100 0.248 0.000 0.760 173 G HN 0.552 nan 8.290 nan 0.000 0.557 174 C N -2.446 117.045 119.300 0.320 0.000 3.281 174 C HA 0.517 5.060 4.460 0.138 0.000 0.170 174 C C 2.891 178.042 174.990 0.268 0.000 2.628 174 C CA 1.535 60.744 59.018 0.319 0.000 0.990 174 C CB -0.355 27.386 27.740 0.002 0.000 1.264 174 C HN 0.438 nan 8.230 nan 0.000 0.702 175 G N 0.713 109.601 108.800 0.145 0.000 2.624 175 G HA2 -0.300 3.743 3.960 0.138 0.000 0.221 175 G HA3 -0.300 3.743 3.960 0.138 0.000 0.221 175 G C 1.352 176.352 174.900 0.168 0.000 1.169 175 G CA 1.830 47.012 45.100 0.137 0.000 0.771 175 G HN 0.670 nan 8.290 nan 0.000 0.598 176 F N 2.271 122.262 119.950 0.068 0.000 2.187 176 F HA -0.008 4.601 4.527 0.137 0.000 0.295 176 F C 3.045 178.891 175.800 0.077 0.000 1.091 176 F CA 1.674 59.688 58.000 0.024 0.000 1.308 176 F CB -0.213 38.743 39.000 -0.073 0.000 1.030 176 F HN 0.263 nan 8.300 nan 0.000 0.487 177 S N -1.356 114.431 115.700 0.145 0.000 2.402 177 S HA -0.153 4.400 4.470 0.138 0.000 0.229 177 S C 1.918 176.715 174.600 0.327 0.000 1.021 177 S CA 1.501 59.780 58.200 0.132 0.000 0.974 177 S CB -1.107 62.134 63.200 0.068 0.000 0.800 177 S HN 0.391 nan 8.310 nan 0.000 0.484 178 T N 2.184 116.931 114.554 0.321 0.000 2.639 178 T HA 0.081 4.514 4.350 0.138 0.000 0.261 178 T C 2.116 176.879 174.700 0.106 0.000 1.053 178 T CA 1.460 63.734 62.100 0.289 0.000 1.158 178 T CB -1.321 67.727 68.868 0.299 0.000 0.863 178 T HN 0.595 nan 8.240 nan 0.000 0.413 179 G N 0.152 108.956 108.800 0.006 0.000 2.529 179 G HA2 -0.302 3.740 3.960 0.138 0.000 0.219 179 G HA3 -0.302 3.740 3.960 0.138 0.000 0.219 179 G C 1.452 176.250 174.900 -0.171 0.000 1.177 179 G CA 1.310 46.357 45.100 -0.088 0.000 0.773 179 G HN 0.574 nan 8.290 nan 0.000 0.573 180 Y N 1.878 121.893 120.300 -0.474 0.000 2.337 180 Y HA 0.161 4.793 4.550 0.138 0.000 0.293 180 Y C 2.672 178.433 175.900 -0.231 0.000 1.123 180 Y CA 1.180 59.006 58.100 -0.457 0.000 1.201 180 Y CB -0.353 37.559 38.460 -0.913 0.000 1.011 180 Y HN 0.112 nan 8.280 nan 0.000 0.545 181 G N -1.156 107.675 108.800 0.053 0.000 2.534 181 G HA2 -0.147 3.896 3.960 0.138 0.000 0.217 181 G HA3 -0.147 3.896 3.960 0.138 0.000 0.217 181 G C 1.719 176.490 174.900 -0.214 0.000 1.128 181 G CA 0.798 45.788 45.100 -0.184 0.000 0.784 181 G HN 0.416 nan 8.290 nan 0.000 0.542 182 S N 0.950 116.582 115.700 -0.113 0.000 2.356 182 S HA -0.009 4.544 4.470 0.138 0.000 0.223 182 S C 2.782 177.390 174.600 0.013 0.000 1.032 182 S CA 1.206 59.398 58.200 -0.013 0.000 1.005 182 S CB -0.285 62.939 63.200 0.040 0.000 0.867 182 S HN 0.556 nan 8.310 nan 0.000 0.449 183 A N 0.927 123.622 122.820 -0.209 0.000 1.840 183 A HA 0.017 4.420 4.320 0.138 0.000 0.214 183 A C 2.347 179.779 177.584 -0.254 0.000 1.198 183 A CA 1.365 53.264 52.037 -0.231 0.000 0.608 183 A CB -0.945 17.776 19.000 -0.465 0.000 0.839 183 A HN 0.321 nan 8.150 nan 0.000 0.443 184 V N 0.425 120.113 119.914 -0.376 0.000 2.453 184 V HA -0.212 3.991 4.120 0.138 0.000 0.247 184 V C 1.975 177.922 176.094 -0.245 0.000 1.048 184 V CA 2.383 64.481 62.300 -0.337 0.000 1.049 184 V CB -0.912 30.617 31.823 -0.490 0.000 0.672 184 V HN 0.669 nan 8.190 nan 0.000 0.457 185 N N -1.354 117.184 118.700 -0.269 0.000 2.545 185 N HA 0.035 4.857 4.740 0.138 0.000 0.190 185 N C 1.506 176.916 175.510 -0.167 0.000 1.043 185 N CA 0.572 53.474 53.050 -0.246 0.000 0.879 185 N CB 0.415 38.661 38.487 -0.401 0.000 1.210 185 N HN 0.191 nan 8.380 nan 0.000 0.437 186 V N 1.161 120.995 119.914 -0.132 0.000 2.251 186 V HA 0.014 4.217 4.120 0.138 0.000 0.237 186 V C 2.250 178.326 176.094 -0.030 0.000 1.040 186 V CA 1.890 64.154 62.300 -0.060 0.000 1.005 186 V CB -0.921 30.893 31.823 -0.015 0.000 0.645 186 V HN 0.284 nan 8.190 nan 0.000 0.458 187 A N -1.267 121.551 122.820 -0.003 0.000 2.015 187 A HA -0.143 4.260 4.320 0.138 0.000 0.219 187 A C 1.303 178.784 177.584 -0.171 0.000 1.163 187 A CA 1.269 53.273 52.037 -0.055 0.000 0.646 187 A CB -0.490 18.429 19.000 -0.134 0.000 0.806 187 A HN 0.627 nan 8.150 nan 0.000 0.448 188 K N -1.063 119.214 120.400 -0.204 0.000 3.162 188 K HA -0.116 4.287 4.320 0.138 0.000 0.268 188 K C -0.447 175.938 176.600 -0.357 0.000 1.062 188 K CA 0.350 56.514 56.287 -0.204 0.000 0.769 188 K CB -2.161 30.294 32.500 -0.074 0.000 1.274 188 K HN 0.275 nan 8.250 nan 0.000 0.478 189 V N 1.737 121.270 119.914 -0.635 0.000 2.625 189 V HA -0.116 4.087 4.120 0.138 0.000 0.305 189 V C 1.320 177.272 176.094 -0.236 0.000 1.055 189 V CA 1.142 62.967 62.300 -0.791 0.000 1.209 189 V CB 0.452 31.983 31.823 -0.486 0.000 0.877 189 V HN 0.456 nan 8.190 nan 0.000 0.489 190 T N 4.820 119.386 114.554 0.019 0.000 2.928 190 T HA 0.505 4.938 4.350 0.138 0.000 0.284 190 T C -2.632 172.121 174.700 0.087 0.000 1.008 190 T CA -2.283 59.876 62.100 0.099 0.000 1.057 190 T CB 1.487 70.471 68.868 0.193 0.000 1.018 190 T HN 0.451 nan 8.240 nan 0.000 0.493 191 P HA 0.286 nan 4.420 nan 0.000 0.265 191 P C 1.158 178.494 177.300 0.060 0.000 1.193 191 P CA 1.013 64.141 63.100 0.046 0.000 0.765 191 P CB 0.193 31.913 31.700 0.033 0.000 0.823 192 G N 1.428 110.263 108.800 0.057 0.000 2.217 192 G HA2 -0.250 3.792 3.960 0.138 0.000 0.246 192 G HA3 -0.250 3.792 3.960 0.138 0.000 0.246 192 G C 0.609 175.553 174.900 0.075 0.000 0.990 192 G CA 0.137 45.270 45.100 0.054 0.000 0.627 192 G HN 0.577 nan 8.290 nan 0.000 0.522 193 S N 0.385 116.160 115.700 0.126 0.000 2.592 193 S HA 0.504 5.057 4.470 0.138 0.000 0.256 193 S C 0.515 175.199 174.600 0.140 0.000 1.369 193 S CA 0.968 59.279 58.200 0.184 0.000 0.984 193 S CB 0.755 64.187 63.200 0.387 0.000 0.919 193 S HN 0.710 nan 8.310 nan 0.000 0.576 194 T N 0.867 115.510 114.554 0.148 0.000 2.841 194 T HA 0.587 5.020 4.350 0.138 0.000 0.285 194 T C -0.689 174.123 174.700 0.186 0.000 0.991 194 T CA -0.573 61.596 62.100 0.114 0.000 0.966 194 T CB 0.483 69.386 68.868 0.057 0.000 0.962 194 T HN 0.642 nan 8.240 nan 0.000 0.438 195 C N 2.033 121.450 119.300 0.195 0.000 2.712 195 C HA 0.973 5.516 4.460 0.138 0.000 0.308 195 C C 0.218 175.341 174.990 0.223 0.000 1.201 195 C CA -1.002 58.188 59.018 0.287 0.000 1.554 195 C CB 1.055 29.029 27.740 0.390 0.000 2.117 195 C HN 1.100 nan 8.230 nan 0.000 0.480 196 A N 1.368 124.353 122.820 0.275 0.000 2.365 196 A HA 0.883 5.286 4.320 0.138 0.000 0.318 196 A C -1.165 176.628 177.584 0.347 0.000 1.091 196 A CA -0.359 51.796 52.037 0.196 0.000 0.763 196 A CB 0.979 20.075 19.000 0.160 0.000 1.248 196 A HN 0.805 nan 8.150 nan 0.000 0.442 197 V N 2.304 122.333 119.914 0.193 0.000 2.443 197 V HA 0.419 4.621 4.120 0.138 0.000 0.293 197 V C -1.315 174.878 176.094 0.165 0.000 1.021 197 V CA -0.271 62.187 62.300 0.263 0.000 0.848 197 V CB 1.019 32.904 31.823 0.103 0.000 0.998 197 V HN 0.714 nan 8.190 nan 0.000 0.424 198 F N 2.799 122.850 119.950 0.168 0.000 2.405 198 F HA 0.754 5.364 4.527 0.138 0.000 0.355 198 F C 0.879 176.760 175.800 0.134 0.000 1.121 198 F CA -0.099 57.985 58.000 0.141 0.000 1.112 198 F CB 1.587 40.666 39.000 0.131 0.000 1.126 198 F HN 0.773 nan 8.300 nan 0.000 0.481 199 G N 4.112 113.061 108.800 0.248 0.000 3.434 199 G HA2 -0.108 3.935 3.960 0.138 0.000 0.686 199 G HA3 -0.108 3.935 3.960 0.138 0.000 0.686 199 G C -1.149 173.841 174.900 0.149 0.000 1.099 199 G CA -1.119 44.099 45.100 0.196 0.000 0.931 199 G HN 0.680 nan 8.290 nan 0.000 0.520 200 L N 3.126 124.428 121.223 0.131 0.000 2.843 200 L HA 0.529 4.952 4.340 0.138 0.000 0.234 200 L C 1.377 178.300 176.870 0.088 0.000 1.264 200 L CA 0.054 54.962 54.840 0.114 0.000 1.052 200 L CB 0.378 42.523 42.059 0.144 0.000 1.372 200 L HN 0.771 nan 8.230 nan 0.000 0.466 201 G N -0.701 108.148 108.800 0.082 0.000 2.606 201 G HA2 0.394 4.437 3.960 0.138 0.000 0.262 201 G HA3 0.394 4.437 3.960 0.138 0.000 0.262 201 G C 0.968 175.906 174.900 0.064 0.000 1.394 201 G CA 0.169 45.307 45.100 0.063 0.000 1.044 201 G HN 0.323 nan 8.290 nan 0.000 0.553 202 G N -1.302 107.530 108.800 0.053 0.000 2.422 202 G HA2 -0.096 3.947 3.960 0.138 0.000 0.218 202 G HA3 -0.096 3.947 3.960 0.138 0.000 0.218 202 G C 1.513 176.461 174.900 0.080 0.000 1.146 202 G CA 1.493 46.633 45.100 0.067 0.000 0.769 202 G HN 0.391 nan 8.290 nan 0.000 0.547 203 V N 1.269 121.226 119.914 0.071 0.000 2.346 203 V HA 0.047 4.250 4.120 0.138 0.000 0.244 203 V C 3.148 179.273 176.094 0.051 0.000 1.037 203 V CA 1.694 64.035 62.300 0.068 0.000 1.029 203 V CB -1.026 30.845 31.823 0.081 0.000 0.663 203 V HN 0.400 nan 8.190 nan 0.000 0.454 204 G N 0.253 109.094 108.800 0.067 0.000 2.529 204 G HA2 -0.274 3.769 3.960 0.138 0.000 0.219 204 G HA3 -0.274 3.769 3.960 0.138 0.000 0.219 204 G C 1.596 176.515 174.900 0.032 0.000 1.177 204 G CA 1.200 46.337 45.100 0.061 0.000 0.773 204 G HN 0.453 nan 8.290 nan 0.000 0.573 205 L N 0.828 122.085 121.223 0.057 0.000 2.265 205 L HA -0.064 4.359 4.340 0.138 0.000 0.215 205 L C 2.911 179.816 176.870 0.060 0.000 1.117 205 L CA 0.994 55.871 54.840 0.063 0.000 0.782 205 L CB -0.067 42.044 42.059 0.085 0.000 0.914 205 L HN 0.193 nan 8.230 nan 0.000 0.441 206 S N -0.617 115.111 115.700 0.046 0.000 2.496 206 S HA 0.055 4.608 4.470 0.138 0.000 0.224 206 S C 2.104 176.645 174.600 -0.098 0.000 0.996 206 S CA 0.682 58.890 58.200 0.014 0.000 0.927 206 S CB 0.146 63.319 63.200 -0.045 0.000 0.774 206 S HN 0.470 nan 8.310 nan 0.000 0.524 207 A N 1.249 123.983 122.820 -0.143 0.000 1.968 207 A HA 0.036 4.439 4.320 0.138 0.000 0.217 207 A C 2.218 179.624 177.584 -0.297 0.000 1.169 207 A CA 0.976 52.824 52.037 -0.315 0.000 0.638 207 A CB -0.710 18.054 19.000 -0.394 0.000 0.812 207 A HN 0.321 nan 8.150 nan 0.000 0.446 208 V N 0.104 119.932 119.914 -0.144 0.000 2.255 208 V HA -0.349 3.854 4.120 0.138 0.000 0.247 208 V C 2.640 178.706 176.094 -0.047 0.000 1.051 208 V CA 2.395 64.646 62.300 -0.082 0.000 1.018 208 V CB -0.721 31.096 31.823 -0.010 0.000 0.641 208 V HN 0.592 nan 8.190 nan 0.000 0.445 209 M N 0.081 119.694 119.600 0.021 0.000 2.202 209 M HA -0.140 4.423 4.480 0.138 0.000 0.262 209 M C 2.203 178.538 176.300 0.060 0.000 1.063 209 M CA 2.041 57.405 55.300 0.108 0.000 1.097 209 M CB -0.868 31.882 32.600 0.251 0.000 1.382 209 M HN 0.528 nan 8.290 nan 0.000 0.413 210 G N -0.438 108.295 108.800 -0.110 0.000 2.421 210 G HA2 -0.197 3.846 3.960 0.138 0.000 0.216 210 G HA3 -0.197 3.846 3.960 0.138 0.000 0.216 210 G C 1.492 176.195 174.900 -0.328 0.000 1.171 210 G CA 0.995 45.833 45.100 -0.438 0.000 0.775 210 G HN 0.472 nan 8.290 nan 0.000 0.543 211 C N 0.084 119.234 119.300 -0.250 0.000 2.429 211 C HA 0.061 4.604 4.460 0.138 0.000 0.277 211 C C 2.726 177.671 174.990 -0.076 0.000 1.262 211 C CA 1.148 60.072 59.018 -0.156 0.000 1.733 211 C CB -0.644 27.029 27.740 -0.112 0.000 2.010 211 C HN 0.566 nan 8.230 nan 0.000 0.483 212 K N 1.218 121.595 120.400 -0.039 0.000 2.063 212 K HA -0.151 4.252 4.320 0.138 0.000 0.208 212 K C 2.102 178.711 176.600 0.015 0.000 1.048 212 K CA 1.667 57.959 56.287 0.008 0.000 0.928 212 K CB -0.303 32.221 32.500 0.039 0.000 0.713 212 K HN 0.412 nan 8.250 nan 0.000 0.442 213 A N 0.877 123.704 122.820 0.012 0.000 1.933 213 A HA -0.074 4.329 4.320 0.138 0.000 0.218 213 A C 2.261 179.837 177.584 -0.014 0.000 1.175 213 A CA 1.745 53.804 52.037 0.038 0.000 0.628 213 A CB -0.723 18.322 19.000 0.074 0.000 0.814 213 A HN 0.477 nan 8.150 nan 0.000 0.444 214 A N -1.780 120.992 122.820 -0.079 0.000 2.121 214 A HA 0.337 4.740 4.320 0.138 0.000 0.218 214 A C 1.897 179.465 177.584 -0.028 0.000 1.154 214 A CA 1.520 53.509 52.037 -0.080 0.000 0.679 214 A CB -0.930 17.988 19.000 -0.138 0.000 0.795 214 A HN 1.966 nan 8.150 nan 0.000 0.458 215 G N -2.292 106.505 108.800 -0.006 0.000 2.130 215 G HA2 0.157 4.200 3.960 0.138 0.000 0.216 215 G HA3 0.157 4.200 3.960 0.138 0.000 0.216 215 G C 0.339 175.254 174.900 0.027 0.000 0.999 215 G CA 0.208 45.317 45.100 0.016 0.000 0.686 215 G HN 1.592 nan 8.290 nan 0.000 0.515 216 A N -0.039 122.796 122.820 0.026 0.000 2.540 216 A HA 0.687 5.090 4.320 0.138 0.000 0.239 216 A C 1.657 179.272 177.584 0.050 0.000 1.061 216 A CA 1.181 53.251 52.037 0.056 0.000 0.758 216 A CB 0.482 19.521 19.000 0.065 0.000 0.991 216 A HN 1.834 nan 8.150 nan 0.000 0.502 217 A N 2.316 125.170 122.820 0.057 0.000 2.123 217 A HA 0.243 4.646 4.320 0.138 0.000 0.214 217 A C 1.206 178.813 177.584 0.038 0.000 1.152 217 A CA 1.154 53.217 52.037 0.042 0.000 0.728 217 A CB -0.018 19.005 19.000 0.038 0.000 0.814 217 A HN 0.821 nan 8.150 nan 0.000 0.464 218 R N -0.494 120.035 120.500 0.049 0.000 2.518 218 R HA 0.542 4.965 4.340 0.138 0.000 0.287 218 R C -2.247 174.082 176.300 0.049 0.000 1.135 218 R CA -0.467 55.657 56.100 0.039 0.000 0.967 218 R CB 0.813 31.133 30.300 0.034 0.000 1.212 218 R HN 0.150 nan 8.270 nan 0.000 0.422 219 I N 6.175 126.765 120.570 0.032 0.000 2.382 219 I HA 0.367 4.620 4.170 0.138 0.000 0.286 219 I C -0.322 175.796 176.117 0.002 0.000 1.002 219 I CA -0.377 60.943 61.300 0.033 0.000 1.135 219 I CB 1.747 39.761 38.000 0.023 0.000 1.288 219 I HN 0.467 nan 8.210 nan 0.000 0.448 220 I N 5.692 126.262 120.570 -0.000 0.000 2.359 220 I HA 0.641 4.894 4.170 0.138 0.000 0.294 220 I C 0.216 176.289 176.117 -0.074 0.000 0.987 220 I CA -0.342 60.926 61.300 -0.053 0.000 1.225 220 I CB 1.564 39.532 38.000 -0.053 0.000 1.366 220 I HN 0.616 nan 8.210 nan 0.000 0.466 221 A N 6.536 129.286 122.820 -0.116 0.000 2.303 221 A HA 0.784 5.187 4.320 0.138 0.000 0.320 221 A C -0.769 176.728 177.584 -0.144 0.000 1.192 221 A CA -0.514 51.464 52.037 -0.098 0.000 0.821 221 A CB 1.107 20.077 19.000 -0.051 0.000 1.188 221 A HN 0.443 nan 8.150 nan 0.000 0.492 222 V N 3.068 122.893 119.914 -0.149 0.000 2.417 222 V HA 0.604 4.807 4.120 0.138 0.000 0.291 222 V C -0.585 175.557 176.094 0.080 0.000 1.024 222 V CA -0.445 61.766 62.300 -0.147 0.000 0.861 222 V CB 1.489 32.954 31.823 -0.596 0.000 0.985 222 V HN 0.960 nan 8.190 nan 0.000 0.436 223 D N 2.335 122.888 120.400 0.254 0.000 2.717 223 D HA 0.322 5.045 4.640 0.138 0.000 0.223 223 D C 0.456 176.888 176.300 0.221 0.000 1.240 223 D CA -0.471 53.678 54.000 0.248 0.000 0.801 223 D CB 2.511 43.462 40.800 0.252 0.000 1.556 223 D HN 0.492 nan 8.370 nan 0.000 0.462 224 I N -0.305 120.341 120.570 0.127 0.000 3.428 224 I HA 0.217 4.470 4.170 0.138 0.000 0.286 224 I C 0.474 176.581 176.117 -0.016 0.000 1.287 224 I CA 0.073 61.424 61.300 0.084 0.000 1.396 224 I CB -0.066 37.983 38.000 0.082 0.000 1.062 224 I HN -0.039 nan 8.210 nan 0.000 0.471 225 N N 2.672 121.313 118.700 -0.098 0.000 2.485 225 N HA 0.138 4.961 4.740 0.138 0.000 0.243 225 N C 0.775 175.965 175.510 -0.534 0.000 0.987 225 N CA -0.536 52.394 53.050 -0.200 0.000 0.940 225 N CB 1.122 39.536 38.487 -0.122 0.000 1.122 225 N HN 0.360 nan 8.380 nan 0.000 0.509 226 K N 1.554 121.593 120.400 -0.601 0.000 2.365 226 K HA 0.017 4.420 4.320 0.138 0.000 0.199 226 K C 0.039 176.159 176.600 -0.800 0.000 1.045 226 K CA 0.737 56.344 56.287 -1.133 0.000 0.962 226 K CB 0.346 32.580 32.500 -0.442 0.000 0.759 226 K HN 0.300 nan 8.250 nan 0.000 0.469 227 D N 1.531 121.689 120.400 -0.403 0.000 2.348 227 D HA -0.059 4.663 4.640 0.138 0.000 0.216 227 D C 1.235 177.444 176.300 -0.151 0.000 0.970 227 D CA 0.699 54.580 54.000 -0.200 0.000 0.889 227 D CB 0.218 40.952 40.800 -0.111 0.000 0.912 227 D HN 0.213 nan 8.370 nan 0.000 0.524 228 K N 0.181 120.444 120.400 -0.228 0.000 2.366 228 K HA -0.008 4.395 4.320 0.138 0.000 0.198 228 K C 1.773 178.461 176.600 0.147 0.000 1.044 228 K CA 0.053 56.319 56.287 -0.035 0.000 0.973 228 K CB -0.288 32.205 32.500 -0.013 0.000 0.767 228 K HN 0.151 nan 8.250 nan 0.000 0.475 229 F N 1.807 121.771 119.950 0.022 0.000 2.120 229 F HA -0.159 4.451 4.527 0.138 0.000 0.300 229 F C 2.479 178.290 175.800 0.019 0.000 1.095 229 F CA 0.714 58.726 58.000 0.019 0.000 1.249 229 F CB -1.417 37.592 39.000 0.016 0.000 0.995 229 F HN 0.016 nan 8.300 nan 0.000 0.480 230 A N -0.481 122.467 122.820 0.213 0.000 1.933 230 A HA -0.230 4.172 4.320 0.138 0.000 0.218 230 A C 2.242 179.883 177.584 0.095 0.000 1.175 230 A CA 1.972 54.081 52.037 0.121 0.000 0.628 230 A CB -0.593 18.457 19.000 0.083 0.000 0.814 230 A HN 0.228 nan 8.150 nan 0.000 0.444 231 K N -0.043 120.416 120.400 0.098 0.000 2.062 231 K HA 0.142 4.545 4.320 0.138 0.000 0.205 231 K C 2.070 178.725 176.600 0.090 0.000 1.051 231 K CA 1.381 57.718 56.287 0.082 0.000 0.941 231 K CB -0.603 31.941 32.500 0.074 0.000 0.719 231 K HN 0.306 nan 8.250 nan 0.000 0.440 232 A N 1.323 124.212 122.820 0.115 0.000 1.908 232 A HA -0.203 4.200 4.320 0.138 0.000 0.218 232 A C 1.889 179.513 177.584 0.066 0.000 1.181 232 A CA 1.734 53.829 52.037 0.097 0.000 0.627 232 A CB -0.457 18.617 19.000 0.123 0.000 0.818 232 A HN 0.167 nan 8.150 nan 0.000 0.445 233 K N -0.325 120.114 120.400 0.065 0.000 1.985 233 K HA -0.147 4.256 4.320 0.138 0.000 0.210 233 K C 1.954 178.582 176.600 0.046 0.000 1.047 233 K CA 1.381 57.693 56.287 0.042 0.000 0.932 233 K CB -0.674 31.851 32.500 0.042 0.000 0.716 233 K HN 0.672 nan 8.250 nan 0.000 0.439 234 E N 0.823 121.055 120.200 0.054 0.000 2.114 234 E HA -0.185 4.248 4.350 0.138 0.000 0.199 234 E C 1.914 178.549 176.600 0.057 0.000 1.008 234 E CA 1.142 57.572 56.400 0.051 0.000 0.810 234 E CB -0.011 29.720 29.700 0.053 0.000 0.739 234 E HN 0.228 nan 8.360 nan 0.000 0.456 235 L N -1.555 119.707 121.223 0.065 0.000 2.554 235 L HA 0.083 4.505 4.340 0.138 0.000 0.226 235 L C 1.627 178.536 176.870 0.065 0.000 1.137 235 L CA 0.658 55.544 54.840 0.075 0.000 0.863 235 L CB 0.408 42.520 42.059 0.088 0.000 0.985 235 L HN 0.355 nan 8.230 nan 0.000 0.451 236 G N -1.018 107.811 108.800 0.049 0.000 2.935 236 G HA2 -0.087 3.956 3.960 0.138 0.000 0.213 236 G HA3 -0.087 3.956 3.960 0.138 0.000 0.213 236 G C 0.317 175.230 174.900 0.023 0.000 0.984 236 G CA -0.189 44.934 45.100 0.038 0.000 0.790 236 G HN 0.276 nan 8.290 nan 0.000 0.538 237 A N 1.192 124.023 122.820 0.017 0.000 2.488 237 A HA 0.568 4.971 4.320 0.138 0.000 0.249 237 A C 1.645 179.224 177.584 -0.008 0.000 1.083 237 A CA 1.476 53.512 52.037 -0.002 0.000 0.768 237 A CB 0.289 19.280 19.000 -0.015 0.000 1.017 237 A HN 1.141 nan 8.150 nan 0.000 0.496 238 T N -0.384 114.162 114.554 -0.012 0.000 3.014 238 T HA 0.156 4.589 4.350 0.138 0.000 0.263 238 T C 0.394 175.074 174.700 -0.034 0.000 1.078 238 T CA 0.963 63.056 62.100 -0.012 0.000 1.135 238 T CB -0.264 68.603 68.868 -0.002 0.000 0.895 238 T HN 0.863 nan 8.240 nan 0.000 0.480 239 E N -0.433 119.730 120.200 -0.061 0.000 2.407 239 E HA 0.486 4.919 4.350 0.138 0.000 0.279 239 E C -1.893 174.599 176.600 -0.180 0.000 1.012 239 E CA -1.099 55.240 56.400 -0.103 0.000 0.800 239 E CB 1.111 30.764 29.700 -0.078 0.000 1.276 239 E HN 0.191 nan 8.360 nan 0.000 0.452 240 C N 1.705 120.815 119.300 -0.316 0.000 2.547 240 C HA 0.813 5.356 4.460 0.138 0.000 0.313 240 C C -0.041 174.576 174.990 -0.622 0.000 1.191 240 C CA -0.669 57.995 59.018 -0.591 0.000 1.474 240 C CB 0.250 27.330 27.740 -1.099 0.000 2.081 240 C HN 0.737 nan 8.230 nan 0.000 0.476 241 I N 0.360 120.656 120.570 -0.456 0.000 2.865 241 I HA 0.683 4.936 4.170 0.138 0.000 0.302 241 I C -1.247 174.907 176.117 0.062 0.000 1.140 241 I CA -0.424 60.790 61.300 -0.144 0.000 1.021 241 I CB 2.115 40.139 38.000 0.040 0.000 1.233 241 I HN 0.555 nan 8.210 nan 0.000 0.427 242 N N 4.921 123.761 118.700 0.234 0.000 2.407 242 N HA 0.506 5.329 4.740 0.138 0.000 0.277 242 N C -2.279 173.390 175.510 0.264 0.000 0.995 242 N CA -2.480 50.755 53.050 0.308 0.000 0.903 242 N CB 2.218 40.911 38.487 0.344 0.000 1.218 242 N HN 0.320 nan 8.380 nan 0.000 0.487 243 P HA -0.155 nan 4.420 nan 0.000 0.217 243 P C 0.465 177.910 177.300 0.242 0.000 1.151 243 P CA 1.534 64.796 63.100 0.269 0.000 0.849 243 P CB 0.278 32.096 31.700 0.195 0.000 0.787 244 Q N -1.240 118.654 119.800 0.156 0.000 2.541 244 Q HA -0.109 4.314 4.340 0.138 0.000 0.215 244 Q C 1.092 177.120 176.000 0.048 0.000 0.977 244 Q CA 0.646 56.509 55.803 0.100 0.000 0.934 244 Q CB -0.338 28.443 28.738 0.072 0.000 0.988 244 Q HN 0.343 nan 8.270 nan 0.000 0.521 245 D N -0.716 119.679 120.400 -0.008 0.000 2.289 245 D HA -0.036 4.687 4.640 0.138 0.000 0.207 245 D C -0.189 175.947 176.300 -0.273 0.000 0.966 245 D CA 0.702 54.582 54.000 -0.201 0.000 0.868 245 D CB 0.286 40.858 40.800 -0.380 0.000 0.943 245 D HN 0.180 nan 8.370 nan 0.000 0.514 246 Y N 0.471 120.792 120.300 0.034 0.000 2.403 246 Y HA 0.278 4.911 4.550 0.138 0.000 0.323 246 Y C 1.702 177.618 175.900 0.027 0.000 1.226 246 Y CA -0.505 57.611 58.100 0.028 0.000 1.235 246 Y CB 1.216 39.692 38.460 0.027 0.000 1.248 246 Y HN -0.396 nan 8.280 nan 0.000 0.489 247 K N 0.603 121.133 120.400 0.216 0.000 2.352 247 K HA 0.075 4.478 4.320 0.138 0.000 0.194 247 K C -0.171 176.491 176.600 0.104 0.000 1.038 247 K CA 0.254 56.614 56.287 0.122 0.000 1.023 247 K CB 0.331 32.881 32.500 0.084 0.000 0.840 247 K HN 0.553 nan 8.250 nan 0.000 0.519 248 K N 1.476 121.942 120.400 0.111 0.000 2.123 248 K HA 0.397 4.800 4.320 0.138 0.000 0.248 248 K C -2.910 173.703 176.600 0.023 0.000 0.969 248 K CA -2.243 54.072 56.287 0.045 0.000 0.882 248 K CB 0.623 33.131 32.500 0.013 0.000 1.080 248 K HN -0.344 nan 8.250 nan 0.000 0.441 249 P HA -0.077 nan 4.420 nan 0.000 0.265 249 P C 0.430 177.715 177.300 -0.025 0.000 1.187 249 P CA -0.223 62.882 63.100 0.008 0.000 0.766 249 P CB 0.306 32.008 31.700 0.002 0.000 0.820 250 I N 2.682 123.260 120.570 0.013 0.000 2.361 250 I HA -0.256 3.997 4.170 0.138 0.000 0.251 250 I C 2.032 178.154 176.117 0.008 0.000 1.133 250 I CA 1.580 62.876 61.300 -0.007 0.000 1.413 250 I CB -0.607 37.464 38.000 0.119 0.000 1.073 250 I HN 0.390 nan 8.210 nan 0.000 0.424 251 Q N -0.036 119.787 119.800 0.039 0.000 2.167 251 Q HA -0.197 4.226 4.340 0.138 0.000 0.202 251 Q C 1.579 177.560 176.000 -0.032 0.000 0.970 251 Q CA 1.355 57.172 55.803 0.023 0.000 0.855 251 Q CB -0.751 27.985 28.738 -0.003 0.000 0.911 251 Q HN 0.469 nan 8.270 nan 0.000 0.438 252 E N 1.023 121.192 120.200 -0.052 0.000 2.072 252 E HA -0.040 4.392 4.350 0.138 0.000 0.190 252 E C 2.410 178.953 176.600 -0.095 0.000 0.982 252 E CA 0.939 57.299 56.400 -0.066 0.000 0.803 252 E CB -0.423 29.243 29.700 -0.056 0.000 0.755 252 E HN 0.201 nan 8.360 nan 0.000 0.453 253 V N 1.571 121.388 119.914 -0.161 0.000 2.287 253 V HA -0.256 3.947 4.120 0.138 0.000 0.248 253 V C 2.546 178.537 176.094 -0.172 0.000 1.053 253 V CA 1.559 63.705 62.300 -0.258 0.000 1.027 253 V CB -0.484 30.993 31.823 -0.578 0.000 0.646 253 V HN 0.190 nan 8.190 nan 0.000 0.447 254 L N -0.868 120.280 121.223 -0.125 0.000 2.093 254 L HA -0.172 4.251 4.340 0.138 0.000 0.208 254 L C 2.574 179.419 176.870 -0.041 0.000 1.085 254 L CA 1.559 56.358 54.840 -0.068 0.000 0.755 254 L CB -0.466 41.580 42.059 -0.021 0.000 0.904 254 L HN 0.285 nan 8.230 nan 0.000 0.435 255 K N -0.058 120.317 120.400 -0.042 0.000 2.057 255 K HA -0.203 4.200 4.320 0.138 0.000 0.207 255 K C 1.943 178.525 176.600 -0.029 0.000 1.049 255 K CA 1.475 57.742 56.287 -0.035 0.000 0.931 255 K CB -0.116 32.352 32.500 -0.052 0.000 0.714 255 K HN 0.343 nan 8.250 nan 0.000 0.440 256 E N 0.362 120.536 120.200 -0.042 0.000 2.160 256 E HA -0.162 4.271 4.350 0.138 0.000 0.195 256 E C 1.895 178.481 176.600 -0.023 0.000 0.991 256 E CA 1.161 57.542 56.400 -0.032 0.000 0.810 256 E CB -0.006 29.669 29.700 -0.041 0.000 0.742 256 E HN 0.318 nan 8.360 nan 0.000 0.466 257 M N -0.345 119.237 119.600 -0.030 0.000 2.388 257 M HA -0.035 4.527 4.480 0.138 0.000 0.265 257 M C 1.557 177.853 176.300 -0.006 0.000 1.088 257 M CA 1.117 56.405 55.300 -0.019 0.000 1.134 257 M CB 0.308 32.891 32.600 -0.029 0.000 1.384 257 M HN 0.058 nan 8.290 nan 0.000 0.447 258 T N -4.041 110.513 114.554 -0.001 0.000 3.182 258 T HA 0.202 4.634 4.350 0.138 0.000 0.277 258 T C -0.027 174.688 174.700 0.024 0.000 1.013 258 T CA -0.250 61.857 62.100 0.012 0.000 0.900 258 T CB -0.101 68.777 68.868 0.018 0.000 1.098 258 T HN 0.338 nan 8.240 nan 0.000 0.543 259 D N 0.948 121.361 120.400 0.022 0.000 2.718 259 D HA -0.065 4.657 4.640 0.138 0.000 0.242 259 D C 1.121 177.471 176.300 0.083 0.000 1.123 259 D CA 1.511 55.531 54.000 0.033 0.000 0.690 259 D CB -1.519 39.291 40.800 0.018 0.000 1.059 259 D HN 1.054 nan 8.370 nan 0.000 0.429 260 G N -1.078 107.756 108.800 0.056 0.000 2.141 260 G HA2 0.372 4.415 3.960 0.138 0.000 0.231 260 G HA3 0.372 4.415 3.960 0.138 0.000 0.231 260 G C 1.007 175.926 174.900 0.030 0.000 0.984 260 G CA 0.555 45.678 45.100 0.038 0.000 0.660 260 G HN 1.916 nan 8.290 nan 0.000 0.525 261 G N -2.287 106.552 108.800 0.064 0.000 2.465 261 G HA2 0.504 4.547 3.960 0.138 0.000 0.681 261 G HA3 0.504 4.547 3.960 0.138 0.000 0.681 261 G C 0.114 175.059 174.900 0.075 0.000 1.340 261 G CA 0.203 45.329 45.100 0.044 0.000 0.884 261 G HN 1.937 nan 8.290 nan 0.000 0.650 262 V N -0.824 119.115 119.914 0.041 0.000 3.319 262 V HA 0.524 4.727 4.120 0.138 0.000 0.303 262 V C 1.041 177.116 176.094 -0.031 0.000 1.094 262 V CA 0.897 63.214 62.300 0.029 0.000 1.106 262 V CB 1.234 33.097 31.823 0.065 0.000 1.099 262 V HN 0.706 nan 8.190 nan 0.000 0.476 263 D N 0.131 120.477 120.400 -0.090 0.000 2.162 263 D HA 0.129 4.852 4.640 0.138 0.000 0.205 263 D C 0.014 175.988 176.300 -0.543 0.000 0.964 263 D CA 1.670 55.460 54.000 -0.350 0.000 0.847 263 D CB 0.134 40.697 40.800 -0.393 0.000 0.988 263 D HN 0.556 nan 8.370 nan 0.000 0.480 264 F N 0.471 120.401 119.950 -0.033 0.000 2.518 264 F HA 0.271 4.881 4.527 0.138 0.000 0.323 264 F C 0.055 175.733 175.800 -0.203 0.000 1.129 264 F CA -0.991 56.911 58.000 -0.163 0.000 0.920 264 F CB 1.972 40.891 39.000 -0.135 0.000 1.160 264 F HN -0.321 nan 8.300 nan 0.000 0.440 265 S N 1.978 117.596 115.700 -0.138 0.000 2.536 265 S HA 0.863 5.415 4.470 0.138 0.000 0.298 265 S C -1.278 173.196 174.600 -0.210 0.000 1.083 265 S CA -0.716 57.488 58.200 0.006 0.000 0.995 265 S CB 1.568 64.845 63.200 0.129 0.000 1.058 265 S HN 0.300 nan 8.310 nan 0.000 0.488 266 F N 0.672 120.767 119.950 0.242 0.000 2.529 266 F HA 0.494 5.104 4.527 0.138 0.000 0.320 266 F C 0.305 176.232 175.800 0.212 0.000 1.118 266 F CA -0.729 57.384 58.000 0.187 0.000 0.915 266 F CB 1.789 40.875 39.000 0.143 0.000 1.161 266 F HN 0.628 nan 8.300 nan 0.000 0.445 267 E N 3.062 123.432 120.200 0.283 0.000 2.081 267 E HA 0.398 4.830 4.350 0.138 0.000 0.276 267 E C -1.241 175.493 176.600 0.223 0.000 0.950 267 E CA -0.224 56.300 56.400 0.205 0.000 0.776 267 E CB 1.553 31.292 29.700 0.065 0.000 1.094 267 E HN 0.508 nan 8.360 nan 0.000 0.402 268 V N 7.618 127.678 119.914 0.242 0.000 2.326 268 V HA 0.271 4.473 4.120 0.138 0.000 0.254 268 V C 0.650 176.851 176.094 0.178 0.000 1.022 268 V CA -0.019 62.395 62.300 0.190 0.000 1.074 268 V CB -0.353 31.570 31.823 0.166 0.000 1.305 268 V HN 0.679 nan 8.190 nan 0.000 0.506 269 I N 0.331 121.004 120.570 0.172 0.000 4.505 269 I HA 0.430 4.682 4.170 0.138 0.000 0.294 269 I C 1.554 177.776 176.117 0.175 0.000 1.144 269 I CA 0.529 61.931 61.300 0.170 0.000 1.325 269 I CB 0.724 38.828 38.000 0.173 0.000 1.663 269 I HN 0.481 nan 8.210 nan 0.000 0.454 270 G N 3.058 111.941 108.800 0.139 0.000 2.135 270 G HA2 -0.158 3.885 3.960 0.138 0.000 0.183 270 G HA3 -0.158 3.885 3.960 0.138 0.000 0.183 270 G C 0.012 174.952 174.900 0.066 0.000 1.004 270 G CA -0.169 44.992 45.100 0.102 0.000 0.677 270 G HN 0.450 nan 8.290 nan 0.000 0.512 271 R N -0.549 119.992 120.500 0.068 0.000 2.740 271 R HA 0.773 5.196 4.340 0.138 0.000 0.282 271 R C 1.214 177.536 176.300 0.036 0.000 0.969 271 R CA -1.045 55.085 56.100 0.050 0.000 0.918 271 R CB 1.334 31.673 30.300 0.066 0.000 1.175 271 R HN 0.005 nan 8.270 nan 0.000 0.464 272 L N 0.951 122.192 121.223 0.029 0.000 2.013 272 L HA -0.272 4.151 4.340 0.138 0.000 0.212 272 L C 1.841 178.724 176.870 0.020 0.000 1.073 272 L CA 2.098 56.956 54.840 0.030 0.000 0.753 272 L CB -0.652 41.423 42.059 0.027 0.000 0.890 272 L HN 0.830 nan 8.230 nan 0.000 0.432 273 D N -0.784 119.627 120.400 0.019 0.000 2.178 273 D HA -0.192 4.531 4.640 0.138 0.000 0.201 273 D C 1.851 178.138 176.300 -0.021 0.000 0.980 273 D CA 1.880 55.885 54.000 0.009 0.000 0.842 273 D CB -0.722 40.094 40.800 0.028 0.000 0.948 273 D HN 0.415 nan 8.370 nan 0.000 0.472 274 T N -2.666 111.873 114.554 -0.025 0.000 3.043 274 T HA 0.108 4.541 4.350 0.138 0.000 0.263 274 T C 2.131 176.683 174.700 -0.246 0.000 1.094 274 T CA 0.311 62.337 62.100 -0.123 0.000 1.127 274 T CB -0.330 68.536 68.868 -0.004 0.000 0.905 274 T HN 0.076 nan 8.240 nan 0.000 0.490 275 M N -0.028 119.516 119.600 -0.092 0.000 2.156 275 M HA 0.166 4.728 4.480 0.138 0.000 0.264 275 M C 2.402 178.669 176.300 -0.055 0.000 1.067 275 M CA 1.399 56.682 55.300 -0.027 0.000 1.131 275 M CB -0.431 32.231 32.600 0.103 0.000 1.368 275 M HN 0.233 nan 8.290 nan 0.000 0.416 276 M N 0.892 120.454 119.600 -0.063 0.000 2.077 276 M HA -0.042 4.521 4.480 0.138 0.000 0.261 276 M C 2.251 178.443 176.300 -0.179 0.000 1.070 276 M CA 2.132 57.364 55.300 -0.113 0.000 1.125 276 M CB -0.588 31.974 32.600 -0.064 0.000 1.339 276 M HN 0.205 nan 8.290 nan 0.000 0.409 277 A N -1.494 121.220 122.820 -0.176 0.000 1.978 277 A HA -0.171 4.232 4.320 0.138 0.000 0.220 277 A C 2.351 179.760 177.584 -0.292 0.000 1.170 277 A CA 2.199 54.130 52.037 -0.176 0.000 0.636 277 A CB -1.236 17.703 19.000 -0.101 0.000 0.810 277 A HN 0.601 nan 8.150 nan 0.000 0.448 278 S N -1.381 114.005 115.700 -0.524 0.000 2.436 278 S HA -0.020 4.533 4.470 0.138 0.000 0.228 278 S C 1.770 176.219 174.600 -0.251 0.000 1.014 278 S CA 1.046 58.934 58.200 -0.520 0.000 0.950 278 S CB -0.356 62.477 63.200 -0.612 0.000 0.784 278 S HN 0.452 nan 8.310 nan 0.000 0.504 279 L N 1.784 122.829 121.223 -0.297 0.000 2.034 279 L HA 0.234 4.657 4.340 0.138 0.000 0.203 279 L C 2.038 178.728 176.870 -0.300 0.000 1.074 279 L CA 1.653 56.240 54.840 -0.421 0.000 0.748 279 L CB -0.890 40.716 42.059 -0.756 0.000 0.905 279 L HN 0.322 nan 8.230 nan 0.000 0.439 280 L N -0.111 120.958 121.223 -0.255 0.000 2.137 280 L HA -0.320 4.103 4.340 0.138 0.000 0.213 280 L C 2.762 179.557 176.870 -0.125 0.000 1.085 280 L CA 1.600 56.331 54.840 -0.181 0.000 0.760 280 L CB -0.992 40.981 42.059 -0.143 0.000 0.893 280 L HN 0.685 nan 8.230 nan 0.000 0.434 281 C N -1.595 117.658 119.300 -0.078 0.000 2.539 281 C HA 0.151 4.694 4.460 0.138 0.000 0.268 281 C C 1.822 176.799 174.990 -0.022 0.000 1.395 281 C CA -1.363 57.646 59.018 -0.015 0.000 1.757 281 C CB -1.980 25.823 27.740 0.105 0.000 1.851 281 C HN 0.602 nan 8.230 nan 0.000 0.545 282 C N 0.227 119.490 119.300 -0.062 0.000 2.500 282 C HA 0.528 5.070 4.460 0.138 0.000 0.367 282 C C 0.495 175.447 174.990 -0.062 0.000 1.283 282 C CA -0.735 58.252 59.018 -0.052 0.000 2.456 282 C CB -0.878 26.810 27.740 -0.086 0.000 2.457 282 C HN 0.682 nan 8.230 nan 0.000 0.632 283 H N 0.516 119.517 119.070 -0.115 0.000 2.929 283 H HA 0.096 4.735 4.556 0.138 0.000 0.317 283 H C 1.465 176.725 175.328 -0.113 0.000 1.031 283 H CA 1.172 57.156 56.048 -0.107 0.000 1.466 283 H CB 0.547 30.243 29.762 -0.110 0.000 1.482 283 H HN 0.924 nan 8.280 nan 0.000 0.561 284 E N 3.504 123.503 120.200 -0.335 0.000 2.253 284 E HA -0.297 4.136 4.350 0.138 0.000 0.202 284 E C 0.672 177.230 176.600 -0.069 0.000 1.014 284 E CA 1.497 57.767 56.400 -0.217 0.000 0.823 284 E CB -0.014 29.508 29.700 -0.296 0.000 0.736 284 E HN 0.735 nan 8.360 nan 0.000 0.478 285 A N -0.865 122.018 122.820 0.106 0.000 2.551 285 A HA 0.206 4.609 4.320 0.138 0.000 0.252 285 A C 1.088 178.713 177.584 0.069 0.000 1.199 285 A CA 0.175 52.274 52.037 0.103 0.000 0.972 285 A CB 0.247 19.323 19.000 0.127 0.000 1.153 285 A HN 0.465 nan 8.150 nan 0.000 0.559 286 C N -2.684 116.654 119.300 0.063 0.000 3.725 286 C HA 0.587 5.130 4.460 0.138 0.000 0.294 286 C C 0.885 175.771 174.990 -0.172 0.000 2.443 286 C CA -0.355 58.612 59.018 -0.086 0.000 1.613 286 C CB -0.666 26.975 27.740 -0.166 0.000 3.378 286 C HN 0.577 nan 8.230 nan 0.000 0.406 287 G N 0.761 109.489 108.800 -0.119 0.000 2.434 287 G HA2 0.648 4.691 3.960 0.138 0.000 0.330 287 G HA3 0.648 4.691 3.960 0.138 0.000 0.330 287 G C -0.867 173.934 174.900 -0.166 0.000 1.155 287 G CA -0.144 44.838 45.100 -0.197 0.000 0.917 287 G HN 0.292 nan 8.290 nan 0.000 0.493 288 T N -0.026 114.421 114.554 -0.178 0.000 2.848 288 T HA 0.581 5.014 4.350 0.138 0.000 0.285 288 T C -0.444 174.236 174.700 -0.032 0.000 0.995 288 T CA -0.405 61.678 62.100 -0.028 0.000 0.970 288 T CB 1.638 70.578 68.868 0.119 0.000 0.976 288 T HN 0.539 nan 8.240 nan 0.000 0.441 289 S N 2.143 117.851 115.700 0.013 0.000 2.502 289 S HA 0.721 5.274 4.470 0.138 0.000 0.304 289 S C -0.830 173.844 174.600 0.124 0.000 1.097 289 S CA -0.537 57.668 58.200 0.008 0.000 1.045 289 S CB 0.754 63.948 63.200 -0.010 0.000 1.019 289 S HN 0.480 nan 8.310 nan 0.000 0.481 290 V N 6.162 126.072 119.914 -0.007 0.000 2.495 290 V HA 0.533 4.735 4.120 0.138 0.000 0.298 290 V C -0.313 175.848 176.094 0.113 0.000 1.031 290 V CA -0.708 61.618 62.300 0.043 0.000 0.871 290 V CB 1.698 33.512 31.823 -0.015 0.000 0.988 290 V HN 0.827 nan 8.190 nan 0.000 0.432 291 I N 4.676 125.288 120.570 0.071 0.000 2.321 291 I HA 0.319 4.572 4.170 0.138 0.000 0.291 291 I C 0.497 176.659 176.117 0.075 0.000 0.998 291 I CA -0.072 61.265 61.300 0.061 0.000 1.227 291 I CB 1.672 39.641 38.000 -0.053 0.000 1.368 291 I HN 0.398 nan 8.210 nan 0.000 0.466 292 V N 4.860 124.847 119.914 0.121 0.000 3.219 292 V HA 0.178 4.381 4.120 0.138 0.000 0.240 292 V C 1.247 177.412 176.094 0.118 0.000 1.222 292 V CA 0.203 62.580 62.300 0.129 0.000 1.181 292 V CB 0.386 32.309 31.823 0.166 0.000 0.941 292 V HN 0.828 nan 8.190 nan 0.000 0.471 293 G N 0.615 109.487 108.800 0.120 0.000 2.544 293 G HA2 0.377 4.420 3.960 0.138 0.000 0.242 293 G HA3 0.377 4.420 3.960 0.138 0.000 0.242 293 G C -0.596 174.354 174.900 0.083 0.000 1.247 293 G CA 0.034 45.209 45.100 0.125 0.000 0.840 293 G HN 0.099 nan 8.290 nan 0.000 0.578 294 V N 4.571 124.537 119.914 0.086 0.000 2.350 294 V HA 0.275 4.478 4.120 0.138 0.000 0.276 294 V C -1.472 174.555 176.094 -0.111 0.000 1.028 294 V CA -1.259 61.038 62.300 -0.005 0.000 0.860 294 V CB 1.406 33.243 31.823 0.024 0.000 0.990 294 V HN 0.692 nan 8.190 nan 0.000 0.453 295 P HA 0.264 nan 4.420 nan 0.000 0.272 295 P C -2.720 174.506 177.300 -0.123 0.000 1.230 295 P CA -1.411 61.638 63.100 -0.086 0.000 0.788 295 P CB -0.106 31.564 31.700 -0.050 0.000 0.949 296 P HA 0.110 nan 4.420 nan 0.000 0.269 296 P C -0.276 176.994 177.300 -0.051 0.000 1.209 296 P CA 0.016 63.071 63.100 -0.074 0.000 0.776 296 P CB 0.105 31.785 31.700 -0.035 0.000 0.876 297 A N 2.335 125.133 122.820 -0.038 0.000 2.540 297 A HA 0.248 4.650 4.320 0.138 0.000 0.239 297 A C 0.802 178.376 177.584 -0.017 0.000 1.061 297 A CA 0.475 52.497 52.037 -0.024 0.000 0.758 297 A CB -0.986 18.008 19.000 -0.011 0.000 0.991 297 A HN 0.591 nan 8.150 nan 0.000 0.502 298 S N 0.567 116.257 115.700 -0.017 0.000 3.706 298 S HA -0.111 4.442 4.470 0.138 0.000 0.363 298 S C -0.157 174.437 174.600 -0.011 0.000 0.999 298 S CA 1.110 59.302 58.200 -0.012 0.000 1.143 298 S CB -1.468 61.728 63.200 -0.007 0.000 0.902 298 S HN 0.794 nan 8.310 nan 0.000 0.476 299 Q N 0.734 120.526 119.800 -0.014 0.000 2.337 299 Q HA 0.573 4.996 4.340 0.138 0.000 0.266 299 Q C -0.330 175.667 176.000 -0.006 0.000 1.023 299 Q CA -0.520 55.279 55.803 -0.007 0.000 0.829 299 Q CB 1.573 30.307 28.738 -0.007 0.000 1.306 299 Q HN 0.474 nan 8.270 nan 0.000 0.449 300 N N 1.104 119.806 118.700 0.003 0.000 2.319 300 N HA 0.559 5.381 4.740 0.138 0.000 0.305 300 N C -0.921 174.604 175.510 0.024 0.000 1.103 300 N CA -0.545 52.511 53.050 0.009 0.000 0.815 300 N CB 1.785 40.277 38.487 0.008 0.000 1.288 300 N HN 0.288 nan 8.380 nan 0.000 0.493 301 L N 0.853 122.103 121.223 0.045 0.000 2.309 301 L HA 0.483 4.906 4.340 0.138 0.000 0.282 301 L C -0.219 176.690 176.870 0.065 0.000 1.036 301 L CA -0.616 54.266 54.840 0.070 0.000 0.806 301 L CB 1.359 43.503 42.059 0.141 0.000 1.220 301 L HN 0.498 nan 8.230 nan 0.000 0.429 302 S N 4.517 120.243 115.700 0.044 0.000 2.430 302 S HA 0.466 5.019 4.470 0.138 0.000 0.289 302 S C -0.319 174.298 174.600 0.029 0.000 1.143 302 S CA -0.398 57.821 58.200 0.031 0.000 1.067 302 S CB 0.874 64.082 63.200 0.014 0.000 0.964 302 S HN 0.385 nan 8.310 nan 0.000 0.485 303 I N 3.442 124.037 120.570 0.042 0.000 2.603 303 I HA 0.397 4.650 4.170 0.138 0.000 0.300 303 I C -0.865 175.251 176.117 -0.002 0.000 1.017 303 I CA -0.772 60.537 61.300 0.016 0.000 1.098 303 I CB 1.698 39.753 38.000 0.091 0.000 1.279 303 I HN 0.471 nan 8.210 nan 0.000 0.437 304 N N 9.095 127.772 118.700 -0.037 0.000 2.420 304 N HA 0.295 5.118 4.740 0.138 0.000 0.249 304 N C -1.848 173.639 175.510 -0.037 0.000 1.033 304 N CA -2.168 50.861 53.050 -0.035 0.000 0.944 304 N CB 1.449 39.906 38.487 -0.050 0.000 1.113 304 N HN 0.392 nan 8.380 nan 0.000 0.502 305 P HA -0.142 nan 4.420 nan 0.000 0.223 305 P C 1.453 178.738 177.300 -0.025 0.000 1.144 305 P CA 0.709 63.804 63.100 -0.008 0.000 0.783 305 P CB 0.339 32.043 31.700 0.006 0.000 0.771 306 M N -0.687 118.892 119.600 -0.035 0.000 2.279 306 M HA -0.052 4.511 4.480 0.138 0.000 0.264 306 M C 2.140 178.404 176.300 -0.060 0.000 1.062 306 M CA 1.028 56.303 55.300 -0.041 0.000 1.099 306 M CB -1.297 31.278 32.600 -0.041 0.000 1.394 306 M HN 0.003 nan 8.290 nan 0.000 0.426 307 L N -0.890 120.284 121.223 -0.082 0.000 2.187 307 L HA -0.226 4.197 4.340 0.138 0.000 0.213 307 L C 2.131 178.933 176.870 -0.113 0.000 1.100 307 L CA 0.901 55.668 54.840 -0.121 0.000 0.765 307 L CB -0.536 41.418 42.059 -0.175 0.000 0.904 307 L HN 0.292 nan 8.230 nan 0.000 0.437 308 L N -1.632 119.546 121.223 -0.075 0.000 2.253 308 L HA -0.092 4.331 4.340 0.138 0.000 0.205 308 L C 2.349 179.201 176.870 -0.030 0.000 1.078 308 L CA -0.007 54.806 54.840 -0.046 0.000 0.805 308 L CB -0.293 41.767 42.059 0.001 0.000 0.963 308 L HN 0.160 nan 8.230 nan 0.000 0.459 309 L N 0.697 121.904 121.223 -0.026 0.000 2.081 309 L HA -0.213 4.210 4.340 0.138 0.000 0.212 309 L C 2.621 179.476 176.870 -0.024 0.000 1.080 309 L CA 2.508 57.336 54.840 -0.020 0.000 0.754 309 L CB -0.944 41.104 42.059 -0.019 0.000 0.893 309 L HN 0.429 nan 8.230 nan 0.000 0.433 310 T N -3.566 110.966 114.554 -0.036 0.000 3.025 310 T HA 0.169 4.602 4.350 0.138 0.000 0.270 310 T C 1.386 176.071 174.700 -0.025 0.000 1.126 310 T CA 0.751 62.831 62.100 -0.034 0.000 1.105 310 T CB -0.368 68.469 68.868 -0.051 0.000 0.884 310 T HN 0.621 nan 8.240 nan 0.000 0.522 311 G N 0.398 109.183 108.800 -0.026 0.000 2.321 311 G HA2 -0.086 3.957 3.960 0.138 0.000 0.174 311 G HA3 -0.086 3.957 3.960 0.138 0.000 0.174 311 G C 0.040 174.924 174.900 -0.026 0.000 1.008 311 G CA -0.734 44.355 45.100 -0.019 0.000 0.739 311 G HN 0.541 nan 8.290 nan 0.000 0.502 312 R N 0.434 120.910 120.500 -0.039 0.000 2.560 312 R HA 0.605 5.028 4.340 0.138 0.000 0.270 312 R C -0.393 175.902 176.300 -0.007 0.000 1.074 312 R CA 0.342 56.413 56.100 -0.048 0.000 1.140 312 R CB 0.708 30.949 30.300 -0.098 0.000 1.073 312 R HN 0.105 nan 8.270 nan 0.000 0.527 313 T N 1.743 116.303 114.554 0.010 0.000 2.809 313 T HA 0.230 4.663 4.350 0.138 0.000 0.284 313 T C -1.510 173.286 174.700 0.159 0.000 0.992 313 T CA -0.501 61.641 62.100 0.071 0.000 0.957 313 T CB 0.742 69.642 68.868 0.052 0.000 0.942 313 T HN 0.376 nan 8.240 nan 0.000 0.439 314 W N 5.826 127.101 121.300 -0.042 0.000 2.532 314 W HA 0.632 5.375 4.660 0.139 0.000 0.321 314 W C -0.554 175.941 176.519 -0.040 0.000 1.037 314 W CA -1.557 55.760 57.345 -0.047 0.000 1.220 314 W CB 0.839 30.270 29.460 -0.048 0.000 1.361 314 W HN 0.694 nan 8.180 nan 0.000 0.468 315 K N 3.939 124.365 120.400 0.042 0.000 2.579 315 K HA 0.885 5.288 4.320 0.138 0.000 0.284 315 K C -0.811 175.715 176.600 -0.124 0.000 0.990 315 K CA -0.980 55.252 56.287 -0.090 0.000 0.880 315 K CB 1.553 34.043 32.500 -0.017 0.000 1.488 315 K HN 0.539 nan 8.250 nan 0.000 0.425 316 G N -0.399 108.319 108.800 -0.136 0.000 2.733 316 G HA2 0.849 4.891 3.960 0.138 0.000 0.288 316 G HA3 0.849 4.891 3.960 0.138 0.000 0.288 316 G C -1.670 173.187 174.900 -0.073 0.000 1.373 316 G CA -0.629 44.408 45.100 -0.104 0.000 0.895 316 G HN 0.865 nan 8.290 nan 0.000 0.479 317 A N -0.964 121.835 122.820 -0.036 0.000 2.590 317 A HA 0.627 5.030 4.320 0.138 0.000 0.296 317 A C -1.406 176.207 177.584 0.049 0.000 1.050 317 A CA -0.413 51.615 52.037 -0.015 0.000 0.697 317 A CB 1.212 20.214 19.000 0.003 0.000 1.277 317 A HN 1.362 nan 8.150 nan 0.000 0.411 318 V N 2.723 122.683 119.914 0.078 0.000 2.509 318 V HA 0.411 4.614 4.120 0.138 0.000 0.284 318 V C 0.545 176.810 176.094 0.285 0.000 1.047 318 V CA 0.493 62.903 62.300 0.183 0.000 0.952 318 V CB 0.894 32.836 31.823 0.198 0.000 0.988 318 V HN 1.209 nan 8.190 nan 0.000 0.469 319 Y N 3.892 124.331 120.300 0.231 0.000 3.825 319 Y HA -0.270 4.363 4.550 0.139 0.000 0.221 319 Y C 1.434 177.477 175.900 0.238 0.000 1.195 319 Y CA 1.311 59.558 58.100 0.246 0.000 1.699 319 Y CB -1.271 37.223 38.460 0.056 0.000 1.531 319 Y HN 1.179 nan 8.280 nan 0.000 0.640 320 G N -0.547 108.425 108.800 0.287 0.000 2.203 320 G HA2 0.026 4.069 3.960 0.138 0.000 0.263 320 G HA3 0.026 4.069 3.960 0.138 0.000 0.263 320 G C 1.774 176.549 174.900 -0.208 0.000 1.012 320 G CA 1.305 46.445 45.100 0.067 0.000 0.749 320 G HN 2.086 nan 8.290 nan 0.000 0.512 321 G N -2.259 106.494 108.800 -0.079 0.000 2.162 321 G HA2 -0.206 3.836 3.960 0.138 0.000 0.260 321 G HA3 -0.206 3.836 3.960 0.138 0.000 0.260 321 G C 0.317 175.084 174.900 -0.221 0.000 0.976 321 G CA 0.478 45.481 45.100 -0.161 0.000 0.655 321 G HN 1.150 nan 8.290 nan 0.000 0.533 322 F N 1.368 121.287 119.950 -0.051 0.000 2.412 322 F HA 0.446 5.056 4.527 0.138 0.000 0.348 322 F C 1.170 176.883 175.800 -0.145 0.000 1.102 322 F CA -0.656 57.263 58.000 -0.134 0.000 1.196 322 F CB 0.892 39.729 39.000 -0.272 0.000 1.144 322 F HN -0.190 nan 8.300 nan 0.000 0.541 323 K N 2.660 123.129 120.400 0.115 0.000 2.338 323 K HA 0.068 4.471 4.320 0.138 0.000 0.290 323 K C 1.195 177.786 176.600 -0.015 0.000 1.069 323 K CA 0.221 56.532 56.287 0.040 0.000 0.941 323 K CB 0.920 33.443 32.500 0.039 0.000 1.023 323 K HN 0.816 nan 8.250 nan 0.000 0.477 324 S N 3.430 119.094 115.700 -0.061 0.000 2.368 324 S HA -0.255 4.298 4.470 0.138 0.000 0.226 324 S C 1.787 176.340 174.600 -0.079 0.000 1.044 324 S CA 1.235 59.357 58.200 -0.129 0.000 1.062 324 S CB -0.072 63.161 63.200 0.055 0.000 0.931 324 S HN 0.627 nan 8.310 nan 0.000 0.440 325 K N 0.846 121.231 120.400 -0.025 0.000 2.103 325 K HA 0.011 4.414 4.320 0.138 0.000 0.204 325 K C 2.369 178.956 176.600 -0.021 0.000 1.052 325 K CA 1.355 57.634 56.287 -0.014 0.000 0.945 325 K CB -0.070 32.429 32.500 -0.001 0.000 0.722 325 K HN 0.599 nan 8.250 nan 0.000 0.443 326 E N -0.971 119.220 120.200 -0.015 0.000 2.122 326 E HA -0.049 4.384 4.350 0.138 0.000 0.190 326 E C 1.958 178.547 176.600 -0.019 0.000 0.977 326 E CA 0.693 57.090 56.400 -0.004 0.000 0.820 326 E CB 0.075 29.785 29.700 0.016 0.000 0.770 326 E HN 0.371 nan 8.360 nan 0.000 0.462 327 G N 2.099 110.876 108.800 -0.039 0.000 2.433 327 G HA2 -0.209 3.834 3.960 0.138 0.000 0.216 327 G HA3 -0.209 3.834 3.960 0.138 0.000 0.216 327 G C 1.569 176.312 174.900 -0.261 0.000 1.186 327 G CA 0.436 45.468 45.100 -0.114 0.000 0.779 327 G HN 0.045 nan 8.290 nan 0.000 0.543 328 I N 2.023 122.441 120.570 -0.253 0.000 2.163 328 I HA -0.084 4.169 4.170 0.138 0.000 0.243 328 I C 0.081 176.135 176.117 -0.105 0.000 1.085 328 I CA 1.114 62.291 61.300 -0.205 0.000 1.347 328 I CB -2.004 35.920 38.000 -0.126 0.000 1.044 328 I HN 0.116 nan 8.210 nan 0.000 0.408 329 P HA -0.195 nan 4.420 nan 0.000 0.214 329 P C 1.834 179.123 177.300 -0.019 0.000 1.163 329 P CA 1.511 64.593 63.100 -0.029 0.000 0.889 329 P CB -0.056 31.633 31.700 -0.017 0.000 0.790 330 K N -0.581 119.808 120.400 -0.020 0.000 2.057 330 K HA -0.104 4.299 4.320 0.138 0.000 0.207 330 K C 1.956 178.573 176.600 0.028 0.000 1.049 330 K CA 1.224 57.516 56.287 0.009 0.000 0.931 330 K CB -1.232 31.283 32.500 0.025 0.000 0.714 330 K HN 0.070 nan 8.250 nan 0.000 0.440 331 L N 0.343 121.561 121.223 -0.008 0.000 2.141 331 L HA -0.111 4.312 4.340 0.138 0.000 0.209 331 L C 2.185 179.145 176.870 0.150 0.000 1.094 331 L CA 0.993 55.884 54.840 0.084 0.000 0.763 331 L CB -0.295 41.714 42.059 -0.083 0.000 0.908 331 L HN -0.124 nan 8.230 nan 0.000 0.437 332 V N -0.895 119.050 119.914 0.051 0.000 2.379 332 V HA -0.218 3.985 4.120 0.138 0.000 0.245 332 V C 2.650 178.768 176.094 0.040 0.000 1.044 332 V CA 1.360 63.684 62.300 0.039 0.000 1.036 332 V CB -0.953 30.868 31.823 -0.003 0.000 0.664 332 V HN 0.510 nan 8.190 nan 0.000 0.453 333 A N 0.296 123.126 122.820 0.017 0.000 1.892 333 A HA -0.302 4.100 4.320 0.138 0.000 0.218 333 A C 1.930 179.487 177.584 -0.044 0.000 1.188 333 A CA 2.307 54.340 52.037 -0.005 0.000 0.631 333 A CB -0.788 18.212 19.000 0.001 0.000 0.822 333 A HN 0.546 nan 8.150 nan 0.000 0.447 334 D N -1.245 119.138 120.400 -0.027 0.000 2.182 334 D HA -0.149 4.574 4.640 0.138 0.000 0.201 334 D C 1.509 177.556 176.300 -0.423 0.000 0.986 334 D CA 1.210 55.150 54.000 -0.100 0.000 0.847 334 D CB -0.449 40.411 40.800 0.100 0.000 0.942 334 D HN 0.507 nan 8.370 nan 0.000 0.467 335 F N 0.994 120.524 119.950 -0.699 0.000 2.134 335 F HA -0.187 4.423 4.527 0.139 0.000 0.299 335 F C 2.121 177.635 175.800 -0.477 0.000 1.097 335 F CA 1.151 58.604 58.000 -0.912 0.000 1.264 335 F CB -0.116 38.525 39.000 -0.599 0.000 1.001 335 F HN -0.175 nan 8.300 nan 0.000 0.479 336 M N 0.406 119.851 119.600 -0.257 0.000 2.159 336 M HA -0.107 4.456 4.480 0.138 0.000 0.263 336 M C 2.360 178.491 176.300 -0.281 0.000 1.063 336 M CA 1.573 56.731 55.300 -0.237 0.000 1.110 336 M CB -2.029 30.521 32.600 -0.084 0.000 1.374 336 M HN 0.296 nan 8.290 nan 0.000 0.411 337 A N -0.299 122.373 122.820 -0.246 0.000 2.239 337 A HA -0.047 4.356 4.320 0.138 0.000 0.209 337 A C 1.015 178.458 177.584 -0.235 0.000 1.171 337 A CA 0.462 52.382 52.037 -0.194 0.000 0.768 337 A CB -0.522 18.401 19.000 -0.129 0.000 0.790 337 A HN 0.585 nan 8.150 nan 0.000 0.478 338 K N -1.818 118.356 120.400 -0.377 0.000 3.230 338 K HA -0.225 4.178 4.320 0.138 0.000 0.285 338 K C 0.792 177.224 176.600 -0.280 0.000 1.196 338 K CA 1.162 57.214 56.287 -0.391 0.000 0.838 338 K CB -1.354 30.987 32.500 -0.264 0.000 1.262 338 K HN 0.617 nan 8.250 nan 0.000 0.492 339 K N 0.584 120.805 120.400 -0.297 0.000 2.365 339 K HA -0.059 4.344 4.320 0.138 0.000 0.199 339 K C 0.246 176.874 176.600 0.046 0.000 1.045 339 K CA 1.214 57.443 56.287 -0.097 0.000 0.962 339 K CB 0.189 32.675 32.500 -0.024 0.000 0.759 339 K HN 0.310 nan 8.250 nan 0.000 0.469 340 F N -3.452 116.461 119.950 -0.061 0.000 2.719 340 F HA 0.430 5.040 4.527 0.137 0.000 0.309 340 F C -1.002 174.753 175.800 -0.074 0.000 1.138 340 F CA -1.406 56.580 58.000 -0.025 0.000 0.943 340 F CB 0.857 39.865 39.000 0.012 0.000 1.304 340 F HN -0.299 nan 8.300 nan 0.000 0.445 341 S N 1.017 116.861 115.700 0.240 0.000 2.648 341 S HA 0.779 5.332 4.470 0.138 0.000 0.305 341 S C -0.595 174.165 174.600 0.267 0.000 1.094 341 S CA -0.686 57.612 58.200 0.164 0.000 0.983 341 S CB 1.654 64.885 63.200 0.053 0.000 1.101 341 S HN 0.858 nan 8.310 nan 0.000 0.514 342 L N 2.058 123.450 121.223 0.281 0.000 3.016 342 L HA 0.334 4.757 4.340 0.138 0.000 0.267 342 L C 0.574 177.488 176.870 0.074 0.000 1.182 342 L CA 0.016 54.917 54.840 0.101 0.000 0.997 342 L CB 0.212 42.239 42.059 -0.054 0.000 1.354 342 L HN 0.556 nan 8.230 nan 0.000 0.569 343 D N 1.304 121.760 120.400 0.094 0.000 2.117 343 D HA -0.146 4.577 4.640 0.138 0.000 0.197 343 D C 2.272 178.597 176.300 0.041 0.000 0.987 343 D CA 1.426 55.460 54.000 0.057 0.000 0.829 343 D CB 0.136 40.966 40.800 0.049 0.000 0.961 343 D HN 0.283 nan 8.370 nan 0.000 0.460 344 A N 0.092 122.943 122.820 0.052 0.000 2.070 344 A HA -0.103 4.300 4.320 0.138 0.000 0.220 344 A C 2.076 179.687 177.584 0.046 0.000 1.159 344 A CA 0.863 52.928 52.037 0.046 0.000 0.656 344 A CB -0.589 18.447 19.000 0.060 0.000 0.800 344 A HN 0.242 nan 8.150 nan 0.000 0.453 345 L N -0.876 120.380 121.223 0.054 0.000 2.209 345 L HA 0.144 4.567 4.340 0.138 0.000 0.207 345 L C 0.354 177.246 176.870 0.036 0.000 1.094 345 L CA 0.173 55.046 54.840 0.055 0.000 0.790 345 L CB -0.250 41.855 42.059 0.076 0.000 0.932 345 L HN 0.228 nan 8.230 nan 0.000 0.447 346 I N 0.968 121.550 120.570 0.021 0.000 2.347 346 I HA -0.027 4.226 4.170 0.138 0.000 0.294 346 I C 1.195 177.307 176.117 -0.008 0.000 1.090 346 I CA 0.072 61.377 61.300 0.008 0.000 1.314 346 I CB 1.002 39.000 38.000 -0.003 0.000 1.423 346 I HN 0.138 nan 8.210 nan 0.000 0.503 347 T N 1.074 115.632 114.554 0.007 0.000 3.054 347 T HA 0.237 4.670 4.350 0.138 0.000 0.255 347 T C 0.458 174.957 174.700 -0.334 0.000 1.035 347 T CA 0.103 62.139 62.100 -0.106 0.000 0.941 347 T CB 0.017 68.868 68.868 -0.029 0.000 1.026 347 T HN 0.479 nan 8.240 nan 0.000 0.533 348 H N -0.155 118.889 119.070 -0.044 0.000 3.086 348 H HA 0.502 5.141 4.556 0.138 0.000 0.353 348 H C -1.758 173.534 175.328 -0.061 0.000 1.134 348 H CA -0.650 55.366 56.048 -0.053 0.000 1.248 348 H CB 2.375 32.096 29.762 -0.067 0.000 1.878 348 H HN 0.017 nan 8.280 nan 0.000 0.527 349 V N 4.729 124.672 119.914 0.047 0.000 2.487 349 V HA 0.478 4.681 4.120 0.138 0.000 0.298 349 V C -0.149 175.937 176.094 -0.013 0.000 1.028 349 V CA -0.555 61.744 62.300 -0.001 0.000 0.860 349 V CB 2.136 33.950 31.823 -0.015 0.000 0.991 349 V HN 0.460 nan 8.190 nan 0.000 0.427 350 L N 5.673 126.867 121.223 -0.049 0.000 2.376 350 L HA 0.629 5.052 4.340 0.138 0.000 0.258 350 L C -2.575 174.234 176.870 -0.102 0.000 1.013 350 L CA -1.996 52.801 54.840 -0.072 0.000 0.822 350 L CB 3.498 45.498 42.059 -0.098 0.000 1.388 350 L HN 0.389 nan 8.230 nan 0.000 0.413 351 P HA -0.011 nan 4.420 nan 0.000 0.271 351 P C 0.574 177.770 177.300 -0.173 0.000 1.218 351 P CA -0.228 62.802 63.100 -0.117 0.000 0.780 351 P CB 0.672 32.323 31.700 -0.082 0.000 0.901 352 F N 3.259 122.946 119.950 -0.438 0.000 2.184 352 F HA -0.247 4.355 4.527 0.125 0.000 0.301 352 F C 1.566 177.150 175.800 -0.360 0.000 1.076 352 F CA 1.923 59.586 58.000 -0.562 0.000 1.295 352 F CB -0.627 37.799 39.000 -0.957 0.000 1.026 352 F HN 0.279 nan 8.300 nan 0.000 0.494 353 E N 0.199 120.117 120.200 -0.469 0.000 2.204 353 E HA -0.134 4.299 4.350 0.138 0.000 0.194 353 E C 1.540 177.922 176.600 -0.365 0.000 0.989 353 E CA 0.987 57.108 56.400 -0.465 0.000 0.824 353 E CB -0.225 29.339 29.700 -0.228 0.000 0.756 353 E HN 0.266 nan 8.360 nan 0.000 0.477 354 K N 0.505 120.732 120.400 -0.288 0.000 2.504 354 K HA 0.107 4.510 4.320 0.138 0.000 0.199 354 K C 1.581 178.038 176.600 -0.238 0.000 1.028 354 K CA -0.048 56.112 56.287 -0.211 0.000 1.164 354 K CB -0.040 32.368 32.500 -0.153 0.000 0.877 354 K HN 0.248 nan 8.250 nan 0.000 0.508 355 I N 1.561 121.916 120.570 -0.359 0.000 2.185 355 I HA -0.405 3.848 4.170 0.138 0.000 0.246 355 I C 1.472 177.527 176.117 -0.103 0.000 1.088 355 I CA 1.509 62.599 61.300 -0.350 0.000 1.347 355 I CB 0.089 37.696 38.000 -0.655 0.000 1.041 355 I HN 0.253 nan 8.210 nan 0.000 0.415 356 N N 0.361 119.014 118.700 -0.077 0.000 2.309 356 N HA -0.220 4.603 4.740 0.138 0.000 0.182 356 N C 1.713 177.254 175.510 0.050 0.000 1.018 356 N CA 1.190 54.275 53.050 0.058 0.000 0.876 356 N CB -0.251 38.256 38.487 0.033 0.000 0.972 356 N HN 0.572 nan 8.380 nan 0.000 0.434 357 E N 0.495 120.676 120.200 -0.033 0.000 2.107 357 E HA -0.061 4.372 4.350 0.138 0.000 0.191 357 E C 1.859 178.400 176.600 -0.098 0.000 0.982 357 E CA 0.664 57.031 56.400 -0.056 0.000 0.809 357 E CB -0.030 29.624 29.700 -0.077 0.000 0.756 357 E HN 0.308 nan 8.360 nan 0.000 0.459 358 G N 0.138 108.860 108.800 -0.129 0.000 2.402 358 G HA2 -0.233 3.810 3.960 0.138 0.000 0.216 358 G HA3 -0.233 3.810 3.960 0.138 0.000 0.216 358 G C 1.231 175.953 174.900 -0.297 0.000 1.162 358 G CA 0.294 45.253 45.100 -0.235 0.000 0.777 358 G HN 0.205 nan 8.290 nan 0.000 0.539 359 F N 1.106 120.917 119.950 -0.231 0.000 2.325 359 F HA 0.082 4.694 4.527 0.140 0.000 0.299 359 F C 2.179 177.710 175.800 -0.449 0.000 1.090 359 F CA 0.989 58.805 58.000 -0.307 0.000 1.392 359 F CB 0.196 39.100 39.000 -0.160 0.000 1.053 359 F HN 0.059 nan 8.300 nan 0.000 0.521 360 D N -0.180 120.186 120.400 -0.056 0.000 2.234 360 D HA -0.037 4.686 4.640 0.138 0.000 0.205 360 D C 2.377 178.636 176.300 -0.069 0.000 0.962 360 D CA 0.761 54.759 54.000 -0.003 0.000 0.855 360 D CB -0.157 40.675 40.800 0.053 0.000 0.951 360 D HN 0.245 nan 8.370 nan 0.000 0.500 361 L N 0.051 121.175 121.223 -0.165 0.000 2.109 361 L HA -0.104 4.319 4.340 0.138 0.000 0.207 361 L C 2.266 179.031 176.870 -0.175 0.000 1.086 361 L CA 0.343 55.061 54.840 -0.203 0.000 0.760 361 L CB -0.215 41.615 42.059 -0.380 0.000 0.910 361 L HN 0.074 nan 8.230 nan 0.000 0.437 362 L N -0.236 120.846 121.223 -0.235 0.000 1.994 362 L HA -0.230 4.193 4.340 0.138 0.000 0.208 362 L C 2.386 179.217 176.870 -0.064 0.000 1.071 362 L CA 1.934 56.657 54.840 -0.195 0.000 0.745 362 L CB -0.696 41.175 42.059 -0.313 0.000 0.892 362 L HN 0.240 nan 8.230 nan 0.000 0.431 363 H N -1.446 117.628 119.070 0.007 0.000 2.541 363 H HA -0.070 4.569 4.556 0.137 0.000 0.289 363 H C 1.685 177.019 175.328 0.010 0.000 1.054 363 H CA 0.834 56.898 56.048 0.027 0.000 1.250 363 H CB -0.036 29.756 29.762 0.051 0.000 1.369 363 H HN 0.539 nan 8.280 nan 0.000 0.578 364 S N -1.496 114.258 115.700 0.089 0.000 2.559 364 S HA 0.236 4.789 4.470 0.138 0.000 0.226 364 S C 1.663 176.275 174.600 0.019 0.000 1.000 364 S CA 0.072 58.300 58.200 0.047 0.000 0.948 364 S CB 0.847 64.063 63.200 0.028 0.000 0.870 364 S HN 0.556 nan 8.310 nan 0.000 0.497 365 G N 1.632 110.437 108.800 0.010 0.000 2.198 365 G HA2 -0.303 3.740 3.960 0.138 0.000 0.260 365 G HA3 -0.303 3.740 3.960 0.138 0.000 0.260 365 G C 0.617 175.514 174.900 -0.005 0.000 1.025 365 G CA 0.629 45.729 45.100 -0.000 0.000 0.769 365 G HN 0.458 nan 8.290 nan 0.000 0.507 366 K N 0.262 120.655 120.400 -0.012 0.000 2.361 366 K HA 0.247 4.650 4.320 0.138 0.000 0.196 366 K C 1.417 178.052 176.600 0.058 0.000 1.039 366 K CA 1.060 57.354 56.287 0.012 0.000 1.001 366 K CB 0.330 32.822 32.500 -0.013 0.000 0.795 366 K HN 0.693 nan 8.250 nan 0.000 0.495 367 S N -1.363 114.338 115.700 0.001 0.000 2.568 367 S HA 0.512 5.064 4.470 0.138 0.000 0.293 367 S C 0.654 175.273 174.600 0.031 0.000 1.089 367 S CA -0.973 57.257 58.200 0.051 0.000 0.945 367 S CB 1.636 64.772 63.200 -0.106 0.000 1.077 367 S HN -0.061 nan 8.310 nan 0.000 0.485 368 I N 0.248 120.853 120.570 0.059 0.000 4.229 368 I HA 0.271 4.524 4.170 0.138 0.000 0.228 368 I C 0.704 176.828 176.117 0.012 0.000 0.998 368 I CA -0.178 61.142 61.300 0.034 0.000 1.530 368 I CB 0.011 38.039 38.000 0.047 0.000 1.406 368 I HN 0.372 nan 8.210 nan 0.000 0.449 369 R N 1.488 122.001 120.500 0.021 0.000 2.393 369 R HA 0.410 4.833 4.340 0.138 0.000 0.310 369 R C -1.114 175.186 176.300 -0.000 0.000 0.968 369 R CA -0.287 55.807 56.100 -0.010 0.000 0.867 369 R CB 1.396 31.695 30.300 -0.002 0.000 1.124 369 R HN 0.206 nan 8.270 nan 0.000 0.450 370 T N 2.528 117.045 114.554 -0.061 0.000 2.749 370 T HA 0.310 4.743 4.350 0.138 0.000 0.287 370 T C 0.072 174.726 174.700 -0.076 0.000 0.970 370 T CA -0.438 61.626 62.100 -0.061 0.000 0.980 370 T CB 1.486 70.251 68.868 -0.172 0.000 0.924 370 T HN 0.105 nan 8.240 nan 0.000 0.456 371 V N 5.449 125.338 119.914 -0.042 0.000 2.439 371 V HA 0.409 4.611 4.120 0.138 0.000 0.282 371 V C -0.018 176.038 176.094 -0.063 0.000 1.039 371 V CA -0.736 61.540 62.300 -0.040 0.000 0.913 371 V CB 1.141 32.952 31.823 -0.021 0.000 0.983 371 V HN 0.714 nan 8.190 nan 0.000 0.460 372 L N 5.153 126.332 121.223 -0.072 0.000 2.287 372 L HA 0.532 4.954 4.340 0.138 0.000 0.287 372 L C 0.357 177.137 176.870 -0.150 0.000 1.022 372 L CA -0.378 54.377 54.840 -0.141 0.000 0.814 372 L CB 1.892 43.836 42.059 -0.192 0.000 1.217 372 L HN 0.732 nan 8.230 nan 0.000 0.420 373 T N -0.769 113.682 114.554 -0.172 0.000 2.875 373 T HA 0.651 5.084 4.350 0.138 0.000 0.284 373 T C -0.280 174.261 174.700 -0.265 0.000 0.995 373 T CA -0.513 61.519 62.100 -0.113 0.000 1.060 373 T CB 1.287 70.129 68.868 -0.042 0.000 0.967 373 T HN 0.084 nan 8.240 nan 0.000 0.476 374 F N 0.000 119.919 119.950 -0.051 0.000 2.286 374 F HA 0.000 4.605 4.527 0.131 0.000 0.279 374 F CA 0.000 57.949 58.000 -0.084 0.000 1.383 374 F CB 0.000 38.871 39.000 -0.215 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574