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 1u3u_1_B 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 0.000 174.578 174.600 -0.036 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N 0.254 114.778 114.554 -0.049 0.000 2.959 2 T HA 0.513 4.960 4.350 0.161 0.000 0.254 2 T C 0.803 175.459 174.700 -0.073 0.000 1.003 2 T CA 0.545 62.595 62.100 -0.084 0.000 0.950 2 T CB 0.064 68.840 68.868 -0.154 0.000 1.090 2 T HN 1.071 nan 8.240 nan 0.000 0.503 3 A N 1.215 124.006 122.820 -0.049 0.000 2.561 3 A HA 0.495 4.911 4.320 0.161 0.000 0.251 3 A C 1.777 179.337 177.584 -0.042 0.000 1.062 3 A CA 0.524 52.537 52.037 -0.041 0.000 0.761 3 A CB -1.252 17.732 19.000 -0.028 0.000 0.986 3 A HN 1.584 nan 8.150 nan 0.000 0.510 4 G N 2.067 110.840 108.800 -0.045 0.000 2.179 4 G HA2 -0.232 3.825 3.960 0.161 0.000 0.260 4 G HA3 -0.232 3.825 3.960 0.161 0.000 0.260 4 G C 0.230 175.104 174.900 -0.042 0.000 0.977 4 G CA 0.878 45.953 45.100 -0.042 0.000 0.641 4 G HN 0.876 nan 8.290 nan 0.000 0.533 5 K N -0.273 120.097 120.400 -0.050 0.000 2.295 5 K HA 0.672 5.089 4.320 0.161 0.000 0.239 5 K C 0.117 176.681 176.600 -0.059 0.000 0.991 5 K CA -1.015 55.243 56.287 -0.049 0.000 0.845 5 K CB 2.656 35.128 32.500 -0.047 0.000 1.197 5 K HN 0.002 nan 8.250 nan 0.000 0.441 6 V N 2.713 122.599 119.914 -0.046 0.000 2.572 6 V HA 0.098 4.314 4.120 0.161 0.000 0.291 6 V C 0.325 176.382 176.094 -0.062 0.000 1.039 6 V CA 0.054 62.328 62.300 -0.043 0.000 1.055 6 V CB 0.240 32.053 31.823 -0.017 0.000 0.969 6 V HN 0.525 nan 8.190 nan 0.000 0.482 7 I N 4.519 125.038 120.570 -0.086 0.000 2.392 7 I HA 0.391 4.657 4.170 0.161 0.000 0.295 7 I C 0.037 176.127 176.117 -0.045 0.000 0.985 7 I CA -0.702 60.517 61.300 -0.135 0.000 1.221 7 I CB 1.653 39.460 38.000 -0.321 0.000 1.366 7 I HN 0.503 nan 8.210 nan 0.000 0.467 8 K N 6.656 127.041 120.400 -0.024 0.000 2.240 8 K HA 0.562 4.979 4.320 0.161 0.000 0.271 8 K C -0.896 175.746 176.600 0.070 0.000 1.018 8 K CA -0.287 56.023 56.287 0.038 0.000 0.874 8 K CB 0.827 33.349 32.500 0.037 0.000 1.098 8 K HN 0.805 nan 8.250 nan 0.000 0.458 9 C N 1.059 120.435 119.300 0.126 0.000 3.316 9 C HA 0.659 5.215 4.460 0.161 0.000 0.360 9 C C -1.382 173.723 174.990 0.192 0.000 1.560 9 C CA -1.272 57.859 59.018 0.189 0.000 1.229 9 C CB 1.119 29.046 27.740 0.311 0.000 1.823 9 C HN 0.622 nan 8.230 nan 0.000 0.440 10 K N 1.074 121.613 120.400 0.232 0.000 2.110 10 K HA 0.835 5.251 4.320 0.161 0.000 0.263 10 K C -0.126 176.672 176.600 0.331 0.000 0.975 10 K CA 0.241 56.686 56.287 0.263 0.000 0.895 10 K CB 1.631 34.320 32.500 0.315 0.000 1.060 10 K HN 1.260 nan 8.250 nan 0.000 0.448 11 A N 0.560 123.564 122.820 0.306 0.000 2.609 11 A HA 0.717 5.133 4.320 0.161 0.000 0.291 11 A C -1.506 176.239 177.584 0.268 0.000 1.096 11 A CA -0.727 51.512 52.037 0.336 0.000 0.684 11 A CB 1.619 20.657 19.000 0.064 0.000 1.282 11 A HN 0.590 nan 8.150 nan 0.000 0.412 12 A N 0.801 123.801 122.820 0.299 0.000 2.253 12 A HA 0.605 5.022 4.320 0.161 0.000 0.316 12 A C -0.528 177.107 177.584 0.085 0.000 1.327 12 A CA -0.320 51.753 52.037 0.060 0.000 0.917 12 A CB -0.076 18.802 19.000 -0.203 0.000 1.162 12 A HN 1.195 nan 8.150 nan 0.000 0.535 13 V N 3.527 123.443 119.914 0.004 0.000 2.472 13 V HA 0.353 4.570 4.120 0.161 0.000 0.290 13 V C -0.292 175.679 176.094 -0.206 0.000 1.037 13 V CA -0.523 61.642 62.300 -0.224 0.000 0.908 13 V CB 1.469 32.944 31.823 -0.580 0.000 0.985 13 V HN 0.783 nan 8.190 nan 0.000 0.454 14 L N 4.281 125.367 121.223 -0.228 0.000 2.262 14 L HA 0.432 4.869 4.340 0.161 0.000 0.288 14 L C -0.030 176.686 176.870 -0.258 0.000 1.035 14 L CA 0.297 54.997 54.840 -0.233 0.000 0.820 14 L CB 0.897 42.821 42.059 -0.225 0.000 1.204 14 L HN 0.738 nan 8.230 nan 0.000 0.424 15 W N 2.432 123.696 121.300 -0.060 0.000 2.576 15 W HA 0.199 4.956 4.660 0.162 0.000 0.275 15 W C 0.364 176.856 176.519 -0.044 0.000 1.241 15 W CA -0.126 57.201 57.345 -0.031 0.000 1.328 15 W CB 0.425 29.870 29.460 -0.026 0.000 1.092 15 W HN 0.400 nan 8.180 nan 0.000 0.586 16 E N -0.934 119.343 120.200 0.128 0.000 2.390 16 E HA 0.289 4.736 4.350 0.161 0.000 0.277 16 E C -0.731 175.842 176.600 -0.045 0.000 0.939 16 E CA -0.966 55.460 56.400 0.044 0.000 0.769 16 E CB 2.427 32.155 29.700 0.048 0.000 1.251 16 E HN -0.261 nan 8.360 nan 0.000 0.450 17 V N -0.233 119.653 119.914 -0.047 0.000 2.963 17 V HA 0.199 4.415 4.120 0.161 0.000 0.306 17 V C 0.466 176.511 176.094 -0.081 0.000 1.077 17 V CA -0.735 61.519 62.300 -0.076 0.000 1.124 17 V CB 0.402 32.197 31.823 -0.047 0.000 0.987 17 V HN 0.715 nan 8.190 nan 0.000 0.487 18 K N -0.309 120.031 120.400 -0.100 0.000 3.160 18 K HA -0.152 4.264 4.320 0.161 0.000 0.280 18 K C -0.045 176.496 176.600 -0.099 0.000 1.154 18 K CA 1.070 57.304 56.287 -0.088 0.000 0.822 18 K CB -1.330 31.136 32.500 -0.057 0.000 1.239 18 K HN 0.931 nan 8.250 nan 0.000 0.489 19 K N -0.030 120.281 120.400 -0.148 0.000 2.385 19 K HA 0.493 4.910 4.320 0.161 0.000 0.248 19 K C -2.491 173.963 176.600 -0.243 0.000 0.955 19 K CA -1.971 54.233 56.287 -0.139 0.000 0.816 19 K CB 1.893 34.340 32.500 -0.088 0.000 1.250 19 K HN -0.254 nan 8.250 nan 0.000 0.434 20 P HA 0.135 nan 4.420 nan 0.000 0.272 20 P C -0.505 176.633 177.300 -0.269 0.000 1.230 20 P CA -0.113 62.863 63.100 -0.207 0.000 0.788 20 P CB 0.275 31.931 31.700 -0.073 0.000 0.949 21 F N -0.219 119.625 119.950 -0.176 0.000 2.459 21 F HA 0.207 4.830 4.527 0.160 0.000 0.346 21 F C 1.411 177.151 175.800 -0.099 0.000 1.128 21 F CA 0.486 58.381 58.000 -0.175 0.000 1.268 21 F CB 0.493 39.320 39.000 -0.288 0.000 1.161 21 F HN 0.097 nan 8.300 nan 0.000 0.583 22 S N 4.072 119.864 115.700 0.153 0.000 2.448 22 S HA 0.449 5.016 4.470 0.161 0.000 0.320 22 S C -0.544 174.113 174.600 0.095 0.000 1.071 22 S CA -0.861 57.428 58.200 0.149 0.000 1.113 22 S CB -0.145 63.252 63.200 0.327 0.000 0.972 22 S HN 0.354 nan 8.310 nan 0.000 0.465 23 I N 5.615 126.194 120.570 0.015 0.000 2.421 23 I HA 0.297 4.563 4.170 0.161 0.000 0.291 23 I C 0.703 176.856 176.117 0.060 0.000 1.089 23 I CA 0.440 61.723 61.300 -0.028 0.000 1.354 23 I CB -0.211 37.710 38.000 -0.131 0.000 1.413 23 I HN 0.701 nan 8.210 nan 0.000 0.513 24 E N 4.513 124.775 120.200 0.103 0.000 2.410 24 E HA 0.377 4.824 4.350 0.161 0.000 0.269 24 E C -1.181 175.498 176.600 0.131 0.000 0.937 24 E CA -0.932 55.549 56.400 0.134 0.000 0.793 24 E CB 1.924 31.742 29.700 0.196 0.000 1.314 24 E HN 0.330 nan 8.360 nan 0.000 0.447 25 D N 1.559 122.034 120.400 0.127 0.000 2.264 25 D HA 0.294 5.031 4.640 0.161 0.000 0.250 25 D C -0.201 176.173 176.300 0.124 0.000 1.113 25 D CA -0.051 54.020 54.000 0.120 0.000 0.871 25 D CB 1.492 42.353 40.800 0.101 0.000 1.167 25 D HN 0.245 nan 8.370 nan 0.000 0.447 26 V N -0.245 119.742 119.914 0.122 0.000 3.126 26 V HA 0.746 4.962 4.120 0.161 0.000 0.314 26 V C -0.639 175.535 176.094 0.133 0.000 1.138 26 V CA -0.969 61.403 62.300 0.120 0.000 1.034 26 V CB 2.264 34.137 31.823 0.083 0.000 1.075 26 V HN 0.214 nan 8.190 nan 0.000 0.442 27 E N 0.586 120.874 120.200 0.148 0.000 2.222 27 E HA 0.736 5.182 4.350 0.161 0.000 0.267 27 E C -1.260 175.446 176.600 0.176 0.000 0.884 27 E CA -0.570 55.906 56.400 0.126 0.000 0.764 27 E CB 2.222 31.974 29.700 0.087 0.000 1.169 27 E HN 0.680 nan 8.360 nan 0.000 0.413 28 V N 2.114 122.100 119.914 0.120 0.000 2.378 28 V HA 0.648 4.864 4.120 0.161 0.000 0.288 28 V C 0.112 176.194 176.094 -0.020 0.000 1.016 28 V CA -1.059 61.286 62.300 0.075 0.000 0.840 28 V CB 1.356 33.253 31.823 0.122 0.000 0.994 28 V HN 0.857 nan 8.190 nan 0.000 0.431 29 A N 8.249 131.036 122.820 -0.054 0.000 2.406 29 A HA 0.642 5.059 4.320 0.161 0.000 0.243 29 A C -2.021 175.523 177.584 -0.066 0.000 1.082 29 A CA -0.961 51.045 52.037 -0.052 0.000 0.786 29 A CB -0.107 18.863 19.000 -0.050 0.000 1.029 29 A HN 0.642 nan 8.150 nan 0.000 0.495 30 P HA 0.224 nan 4.420 nan 0.000 0.272 30 P C -2.705 174.561 177.300 -0.057 0.000 1.240 30 P CA -1.251 61.815 63.100 -0.057 0.000 0.791 30 P CB -0.259 31.410 31.700 -0.051 0.000 0.978 31 P HA 0.157 nan 4.420 nan 0.000 0.276 31 P C -0.106 177.159 177.300 -0.058 0.000 1.230 31 P CA 0.161 63.231 63.100 -0.051 0.000 0.776 31 P CB 0.987 32.663 31.700 -0.040 0.000 0.888 32 K N 1.456 121.822 120.400 -0.056 0.000 2.440 32 K HA 0.490 4.906 4.320 0.161 0.000 0.252 32 K C 0.550 177.094 176.600 -0.092 0.000 1.044 32 K CA -0.728 55.522 56.287 -0.062 0.000 0.962 32 K CB 0.189 32.665 32.500 -0.041 0.000 1.269 32 K HN 0.495 nan 8.250 nan 0.000 0.505 33 A N 0.591 123.334 122.820 -0.128 0.000 2.546 33 A HA 0.068 4.484 4.320 0.161 0.000 0.243 33 A C -0.571 176.887 177.584 -0.211 0.000 1.063 33 A CA 0.316 52.163 52.037 -0.317 0.000 0.757 33 A CB -0.986 17.797 19.000 -0.362 0.000 0.991 33 A HN 0.793 nan 8.150 nan 0.000 0.503 34 Y N -0.920 119.364 120.300 -0.027 0.000 4.272 34 Y HA -0.216 4.431 4.550 0.162 0.000 0.232 34 Y C 0.410 176.291 175.900 -0.032 0.000 1.149 34 Y CA 1.188 59.271 58.100 -0.028 0.000 1.961 34 Y CB -2.104 36.339 38.460 -0.029 0.000 1.611 34 Y HN 0.817 nan 8.280 nan 0.000 0.682 35 E N -0.326 119.893 120.200 0.031 0.000 2.299 35 E HA 0.790 5.237 4.350 0.161 0.000 0.265 35 E C -0.872 175.727 176.600 -0.002 0.000 0.911 35 E CA -1.243 55.164 56.400 0.013 0.000 0.789 35 E CB 2.917 32.608 29.700 -0.015 0.000 1.246 35 E HN -0.053 nan 8.360 nan 0.000 0.427 36 V N 1.707 121.623 119.914 0.004 0.000 2.577 36 V HA 0.386 4.603 4.120 0.161 0.000 0.303 36 V C -0.546 175.556 176.094 0.013 0.000 1.042 36 V CA -0.780 61.524 62.300 0.006 0.000 0.872 36 V CB 1.772 33.602 31.823 0.012 0.000 0.998 36 V HN 0.537 nan 8.190 nan 0.000 0.423 37 R N 4.311 124.822 120.500 0.019 0.000 2.265 37 R HA 0.742 5.179 4.340 0.161 0.000 0.319 37 R C -1.230 175.115 176.300 0.075 0.000 1.006 37 R CA -0.359 55.770 56.100 0.049 0.000 0.880 37 R CB 0.893 31.217 30.300 0.041 0.000 1.077 37 R HN 0.721 nan 8.270 nan 0.000 0.454 38 I N 3.721 124.337 120.570 0.076 0.000 2.433 38 I HA 0.277 4.544 4.170 0.161 0.000 0.292 38 I C -0.244 175.825 176.117 -0.080 0.000 1.001 38 I CA -0.826 60.479 61.300 0.009 0.000 1.119 38 I CB 2.012 39.989 38.000 -0.039 0.000 1.289 38 I HN 0.448 nan 8.210 nan 0.000 0.438 39 K N 6.288 126.576 120.400 -0.187 0.000 2.285 39 K HA 0.336 4.753 4.320 0.161 0.000 0.286 39 K C -0.412 175.881 176.600 -0.511 0.000 1.072 39 K CA -0.695 55.236 56.287 -0.595 0.000 0.913 39 K CB 0.746 32.988 32.500 -0.430 0.000 1.067 39 K HN 0.453 nan 8.250 nan 0.000 0.479 40 M N 4.415 123.578 119.600 -0.728 0.000 2.245 40 M HA 0.007 4.583 4.480 0.161 0.000 0.344 40 M C 0.101 175.982 176.300 -0.699 0.000 1.170 40 M CA 0.354 55.158 55.300 -0.827 0.000 1.135 40 M CB 1.408 33.128 32.600 -1.466 0.000 1.574 40 M HN 0.557 nan 8.290 nan 0.000 0.452 41 V N 2.462 122.159 119.914 -0.361 0.000 3.090 41 V HA 0.567 4.784 4.120 0.161 0.000 0.237 41 V C 0.132 176.326 176.094 0.167 0.000 1.209 41 V CA 0.701 62.956 62.300 -0.074 0.000 1.209 41 V CB 0.326 32.113 31.823 -0.060 0.000 0.971 41 V HN 0.902 nan 8.190 nan 0.000 0.477 42 A N -0.326 122.568 122.820 0.124 0.000 2.547 42 A HA 0.763 5.180 4.320 0.161 0.000 0.297 42 A C -1.593 176.112 177.584 0.202 0.000 1.056 42 A CA -0.329 51.838 52.037 0.217 0.000 0.688 42 A CB 2.096 21.151 19.000 0.091 0.000 1.282 42 A HN 0.030 nan 8.150 nan 0.000 0.400 43 V N 0.856 120.930 119.914 0.267 0.000 2.760 43 V HA 0.751 4.968 4.120 0.161 0.000 0.309 43 V C 0.661 176.851 176.094 0.160 0.000 1.077 43 V CA -0.109 62.328 62.300 0.228 0.000 0.910 43 V CB 2.151 34.223 31.823 0.414 0.000 1.008 43 V HN 1.439 nan 8.190 nan 0.000 0.424 44 G N 2.912 111.763 108.800 0.085 0.000 2.412 44 G HA2 0.691 4.748 3.960 0.161 0.000 0.318 44 G HA3 0.691 4.748 3.960 0.161 0.000 0.318 44 G C -0.691 174.235 174.900 0.043 0.000 1.146 44 G CA -0.624 44.499 45.100 0.038 0.000 0.882 44 G HN 0.633 nan 8.290 nan 0.000 0.501 45 I N 1.166 121.722 120.570 -0.024 0.000 2.297 45 I HA 0.191 4.457 4.170 0.161 0.000 0.291 45 I C 0.291 176.335 176.117 -0.123 0.000 1.033 45 I CA -0.369 60.870 61.300 -0.101 0.000 1.253 45 I CB 0.950 38.713 38.000 -0.394 0.000 1.396 45 I HN 0.342 nan 8.210 nan 0.000 0.476 46 C N 6.432 125.702 119.300 -0.049 0.000 2.366 46 C HA 0.379 4.936 4.460 0.161 0.000 0.345 46 C C 1.929 176.924 174.990 0.009 0.000 1.209 46 C CA -0.663 58.349 59.018 -0.009 0.000 2.050 46 C CB 1.348 29.108 27.740 0.034 0.000 2.359 46 C HN 0.950 nan 8.230 nan 0.000 0.527 47 R N 1.857 122.329 120.500 -0.047 0.000 2.159 47 R HA -0.072 4.365 4.340 0.161 0.000 0.237 47 R C 1.868 177.990 176.300 -0.296 0.000 1.131 47 R CA 2.578 58.583 56.100 -0.159 0.000 0.982 47 R CB -0.898 29.299 30.300 -0.172 0.000 0.868 47 R HN 0.918 nan 8.270 nan 0.000 0.453 48 T N 0.838 115.342 114.554 -0.082 0.000 2.788 48 T HA -0.112 4.335 4.350 0.161 0.000 0.268 48 T C 0.972 175.804 174.700 0.220 0.000 1.044 48 T CA 1.603 63.725 62.100 0.037 0.000 1.139 48 T CB -0.260 68.602 68.868 -0.009 0.000 0.867 48 T HN 0.365 nan 8.240 nan 0.000 0.454 49 D N 0.963 121.574 120.400 0.351 0.000 2.117 49 D HA -0.106 4.630 4.640 0.161 0.000 0.198 49 D C 1.935 178.469 176.300 0.391 0.000 0.982 49 D CA 1.167 55.409 54.000 0.404 0.000 0.828 49 D CB -0.397 40.775 40.800 0.621 0.000 0.967 49 D HN 0.379 nan 8.370 nan 0.000 0.464 50 D N -0.050 120.622 120.400 0.454 0.000 2.178 50 D HA -0.178 4.558 4.640 0.161 0.000 0.201 50 D C 1.853 178.310 176.300 0.262 0.000 0.980 50 D CA 0.988 55.266 54.000 0.463 0.000 0.842 50 D CB 0.073 41.107 40.800 0.391 0.000 0.948 50 D HN 0.148 nan 8.370 nan 0.000 0.472 51 H N -0.619 118.569 119.070 0.196 0.000 2.422 51 H HA -0.064 4.589 4.556 0.161 0.000 0.298 51 H C 2.259 177.623 175.328 0.061 0.000 1.098 51 H CA 0.996 57.113 56.048 0.115 0.000 1.315 51 H CB -0.471 29.354 29.762 0.104 0.000 1.382 51 H HN 0.154 nan 8.280 nan 0.000 0.523 52 V N 0.236 120.237 119.914 0.144 0.000 2.358 52 V HA -0.177 4.040 4.120 0.161 0.000 0.246 52 V C 2.716 178.794 176.094 -0.026 0.000 1.047 52 V CA 1.210 63.511 62.300 0.002 0.000 1.035 52 V CB -0.639 31.067 31.823 -0.196 0.000 0.658 52 V HN 0.196 nan 8.190 nan 0.000 0.452 53 V N 1.188 121.084 119.914 -0.029 0.000 2.332 53 V HA -0.223 3.993 4.120 0.161 0.000 0.248 53 V C 2.558 178.630 176.094 -0.037 0.000 1.055 53 V CA 2.316 64.554 62.300 -0.103 0.000 1.038 53 V CB -0.950 30.782 31.823 -0.151 0.000 0.651 53 V HN 0.751 nan 8.190 nan 0.000 0.450 54 S N -0.292 115.433 115.700 0.042 0.000 2.562 54 S HA 0.238 4.804 4.470 0.161 0.000 0.221 54 S C 1.711 176.323 174.600 0.022 0.000 0.975 54 S CA 0.859 59.080 58.200 0.035 0.000 0.918 54 S CB 0.440 63.692 63.200 0.086 0.000 0.772 54 S HN 1.212 nan 8.310 nan 0.000 0.531 55 G N 1.804 110.617 108.800 0.022 0.000 2.176 55 G HA2 -0.288 3.768 3.960 0.161 0.000 0.253 55 G HA3 -0.288 3.768 3.960 0.161 0.000 0.253 55 G C 0.802 175.708 174.900 0.009 0.000 0.979 55 G CA 0.279 45.384 45.100 0.008 0.000 0.641 55 G HN 0.484 nan 8.290 nan 0.000 0.530 56 N N -0.547 118.166 118.700 0.021 0.000 2.396 56 N HA 0.071 4.907 4.740 0.161 0.000 0.180 56 N C 0.608 176.086 175.510 -0.054 0.000 1.028 56 N CA 1.103 54.126 53.050 -0.045 0.000 0.893 56 N CB 0.113 38.526 38.487 -0.123 0.000 0.967 56 N HN 0.592 nan 8.380 nan 0.000 0.440 57 L N 0.789 122.030 121.223 0.030 0.000 2.381 57 L HA 0.410 4.847 4.340 0.161 0.000 0.274 57 L C -1.011 175.898 176.870 0.064 0.000 0.988 57 L CA -0.719 54.158 54.840 0.062 0.000 0.824 57 L CB 1.999 44.157 42.059 0.164 0.000 1.263 57 L HN -0.327 nan 8.230 nan 0.000 0.410 58 V N 4.096 124.041 119.914 0.051 0.000 2.439 58 V HA 0.729 4.946 4.120 0.161 0.000 0.282 58 V C 0.208 176.341 176.094 0.065 0.000 1.039 58 V CA -0.209 62.114 62.300 0.039 0.000 0.913 58 V CB 1.304 33.139 31.823 0.020 0.000 0.983 58 V HN 0.892 nan 8.190 nan 0.000 0.460 59 T N 5.475 120.055 114.554 0.044 0.000 2.932 59 T HA 0.499 4.946 4.350 0.161 0.000 0.318 59 T C -2.968 171.702 174.700 -0.050 0.000 1.265 59 T CA -1.147 60.986 62.100 0.055 0.000 1.036 59 T CB 2.167 71.151 68.868 0.194 0.000 1.209 59 T HN 0.449 nan 8.240 nan 0.000 0.484 60 P HA 0.360 nan 4.420 nan 0.000 0.268 60 P C -0.864 176.216 177.300 -0.367 0.000 1.204 60 P CA -0.164 62.706 63.100 -0.384 0.000 0.768 60 P CB 0.337 31.556 31.700 -0.801 0.000 0.842 61 L N 4.722 125.844 121.223 -0.169 0.000 2.322 61 L HA 0.564 5.001 4.340 0.161 0.000 0.269 61 L C -1.886 175.093 176.870 0.182 0.000 1.012 61 L CA -2.346 52.498 54.840 0.007 0.000 0.815 61 L CB 1.578 43.643 42.059 0.010 0.000 1.295 61 L HN 0.272 nan 8.230 nan 0.000 0.438 62 P HA 0.189 nan 4.420 nan 0.000 0.272 62 P C -1.054 176.262 177.300 0.026 0.000 1.230 62 P CA -0.127 62.984 63.100 0.019 0.000 0.788 62 P CB 2.178 33.789 31.700 -0.148 0.000 0.949 63 V N 1.999 121.840 119.914 -0.122 0.000 3.120 63 V HA 0.420 4.637 4.120 0.161 0.000 0.303 63 V C -1.117 174.898 176.094 -0.131 0.000 1.238 63 V CA -0.998 61.272 62.300 -0.050 0.000 1.008 63 V CB 2.277 34.098 31.823 -0.003 0.000 1.064 63 V HN 0.355 nan 8.190 nan 0.000 0.434 64 I N 6.172 126.662 120.570 -0.134 0.000 2.330 64 I HA 0.360 4.626 4.170 0.161 0.000 0.286 64 I C 0.264 176.382 176.117 0.003 0.000 1.025 64 I CA -0.195 61.019 61.300 -0.143 0.000 1.197 64 I CB 1.203 38.915 38.000 -0.481 0.000 1.358 64 I HN 0.480 nan 8.210 nan 0.000 0.467 65 L N 5.093 126.345 121.223 0.049 0.000 2.598 65 L HA 0.663 5.099 4.340 0.161 0.000 0.202 65 L C 0.731 177.334 176.870 -0.446 0.000 1.190 65 L CA -0.435 54.343 54.840 -0.103 0.000 0.869 65 L CB 0.191 42.193 42.059 -0.096 0.000 1.529 65 L HN 0.765 nan 8.230 nan 0.000 0.520 66 G N -0.264 108.053 108.800 -0.805 0.000 3.055 66 G HA2 -0.072 3.985 3.960 0.161 0.000 0.686 66 G HA3 -0.072 3.985 3.960 0.161 0.000 0.686 66 G C -0.381 174.416 174.900 -0.173 0.000 1.087 66 G CA -0.057 44.318 45.100 -1.209 0.000 0.779 66 G HN 1.089 nan 8.290 nan 0.000 0.599 67 H N -0.018 118.948 119.070 -0.174 0.000 3.935 67 H HA 0.233 4.886 4.556 0.162 0.000 0.261 67 H C 0.331 175.671 175.328 0.021 0.000 1.102 67 H CA 0.484 56.507 56.048 -0.042 0.000 1.176 67 H CB 0.609 30.326 29.762 -0.075 0.000 1.434 67 H HN 0.607 nan 8.280 nan 0.000 0.778 68 E N 1.761 121.677 120.200 -0.473 0.000 2.044 68 E HA 0.599 5.045 4.350 0.161 0.000 0.282 68 E C -0.827 175.735 176.600 -0.063 0.000 1.031 68 E CA -0.265 56.017 56.400 -0.198 0.000 0.824 68 E CB 0.551 30.100 29.700 -0.251 0.000 1.076 68 E HN 0.524 nan 8.360 nan 0.000 0.395 69 A N 3.016 125.835 122.820 -0.001 0.000 2.536 69 A HA 0.880 5.297 4.320 0.161 0.000 0.293 69 A C -1.665 175.913 177.584 -0.010 0.000 1.119 69 A CA -0.198 51.841 52.037 0.003 0.000 0.654 69 A CB 1.451 20.446 19.000 -0.009 0.000 1.291 69 A HN 0.649 nan 8.150 nan 0.000 0.439 70 A N -1.013 121.786 122.820 -0.035 0.000 2.547 70 A HA 0.934 5.350 4.320 0.161 0.000 0.297 70 A C -0.158 177.371 177.584 -0.092 0.000 1.056 70 A CA 0.237 52.242 52.037 -0.054 0.000 0.688 70 A CB 1.224 20.192 19.000 -0.053 0.000 1.282 70 A HN 2.589 nan 8.150 nan 0.000 0.400 71 G N -0.243 108.499 108.800 -0.097 0.000 2.706 71 G HA2 0.625 4.682 3.960 0.161 0.000 0.307 71 G HA3 0.625 4.682 3.960 0.161 0.000 0.307 71 G C -1.652 173.191 174.900 -0.095 0.000 1.307 71 G CA -0.521 44.499 45.100 -0.134 0.000 0.790 71 G HN 0.811 nan 8.290 nan 0.000 0.503 72 I N 0.544 121.053 120.570 -0.102 0.000 2.465 72 I HA 0.345 4.612 4.170 0.161 0.000 0.291 72 I C -0.072 176.021 176.117 -0.041 0.000 1.014 72 I CA -1.055 60.209 61.300 -0.060 0.000 1.093 72 I CB 2.321 40.291 38.000 -0.051 0.000 1.267 72 I HN 0.146 nan 8.210 nan 0.000 0.431 73 V N 5.809 125.712 119.914 -0.018 0.000 2.529 73 V HA -0.028 4.189 4.120 0.161 0.000 0.292 73 V C 1.271 177.380 176.094 0.024 0.000 1.028 73 V CA 0.335 62.636 62.300 0.002 0.000 1.074 73 V CB 0.798 32.621 31.823 0.001 0.000 0.958 73 V HN 0.865 nan 8.190 nan 0.000 0.481 74 E N 3.371 123.605 120.200 0.057 0.000 2.127 74 E HA 0.023 4.470 4.350 0.161 0.000 0.191 74 E C 0.648 177.272 176.600 0.040 0.000 0.964 74 E CA 1.073 57.525 56.400 0.086 0.000 0.832 74 E CB 0.805 30.626 29.700 0.201 0.000 0.790 74 E HN 0.851 nan 8.360 nan 0.000 0.465 75 S N -0.681 115.034 115.700 0.026 0.000 2.587 75 S HA 0.520 5.086 4.470 0.161 0.000 0.269 75 S C -0.694 173.902 174.600 -0.006 0.000 1.154 75 S CA -0.424 57.776 58.200 0.001 0.000 0.824 75 S CB 1.562 64.755 63.200 -0.013 0.000 1.118 75 S HN 0.205 nan 8.310 nan 0.000 0.462 76 V N -0.959 118.944 119.914 -0.020 0.000 2.962 76 V HA 1.013 5.229 4.120 0.161 0.000 0.313 76 V C 0.501 176.563 176.094 -0.052 0.000 1.099 76 V CA -0.137 62.146 62.300 -0.029 0.000 0.971 76 V CB 1.142 32.950 31.823 -0.024 0.000 1.028 76 V HN 1.476 nan 8.190 nan 0.000 0.430 77 G N 1.876 110.634 108.800 -0.071 0.000 2.580 77 G HA2 0.487 4.544 3.960 0.161 0.000 0.278 77 G HA3 0.487 4.544 3.960 0.161 0.000 0.278 77 G C -0.051 174.750 174.900 -0.165 0.000 1.212 77 G CA -0.277 44.756 45.100 -0.112 0.000 0.939 77 G HN 1.227 nan 8.290 nan 0.000 0.513 78 E N -1.080 118.997 120.200 -0.206 0.000 2.413 78 E HA 0.367 4.814 4.350 0.161 0.000 0.263 78 E C 1.054 177.393 176.600 -0.436 0.000 1.015 78 E CA 0.075 56.331 56.400 -0.240 0.000 0.916 78 E CB 0.498 30.075 29.700 -0.205 0.000 0.947 78 E HN 1.301 nan 8.360 nan 0.000 0.440 79 G N 1.799 110.411 108.800 -0.313 0.000 2.253 79 G HA2 -0.305 3.752 3.960 0.161 0.000 0.251 79 G HA3 -0.305 3.752 3.960 0.161 0.000 0.251 79 G C 0.290 175.147 174.900 -0.072 0.000 0.998 79 G CA 0.050 44.968 45.100 -0.303 0.000 0.621 79 G HN 0.552 nan 8.290 nan 0.000 0.524 80 V N 2.301 122.160 119.914 -0.092 0.000 2.529 80 V HA 0.443 4.659 4.120 0.161 0.000 0.292 80 V C 1.604 177.711 176.094 0.023 0.000 1.028 80 V CA 1.593 63.906 62.300 0.020 0.000 1.074 80 V CB 1.138 32.958 31.823 -0.006 0.000 0.958 80 V HN 0.841 nan 8.190 nan 0.000 0.481 81 T N -1.123 113.459 114.554 0.047 0.000 2.969 81 T HA -0.043 4.403 4.350 0.161 0.000 0.258 81 T C 1.485 176.198 174.700 0.021 0.000 0.962 81 T CA 0.518 62.635 62.100 0.029 0.000 0.903 81 T CB 0.127 69.017 68.868 0.037 0.000 1.177 81 T HN 0.679 nan 8.240 nan 0.000 0.511 82 T N 1.195 115.764 114.554 0.024 0.000 3.067 82 T HA 0.348 4.794 4.350 0.161 0.000 0.261 82 T C 0.683 175.387 174.700 0.006 0.000 1.110 82 T CA 0.530 62.637 62.100 0.013 0.000 1.113 82 T CB -0.552 68.323 68.868 0.011 0.000 0.917 82 T HN 0.716 nan 8.240 nan 0.000 0.499 83 V N -1.510 118.408 119.914 0.007 0.000 3.159 83 V HA 0.864 5.081 4.120 0.161 0.000 0.308 83 V C -1.408 174.686 176.094 0.000 0.000 1.190 83 V CA -1.537 60.764 62.300 0.002 0.000 1.037 83 V CB 2.412 34.236 31.823 0.001 0.000 1.060 83 V HN 0.607 nan 8.190 nan 0.000 0.437 84 K N 0.741 121.140 120.400 -0.002 0.000 2.509 84 K HA 0.746 5.163 4.320 0.161 0.000 0.266 84 K C -3.319 173.279 176.600 -0.003 0.000 0.987 84 K CA -2.081 54.204 56.287 -0.004 0.000 0.868 84 K CB 1.931 34.428 32.500 -0.004 0.000 1.421 84 K HN 0.435 nan 8.250 nan 0.000 0.444 85 P HA -0.030 nan 4.420 nan 0.000 0.263 85 P C 0.510 177.810 177.300 0.001 0.000 1.175 85 P CA 1.900 65.002 63.100 0.002 0.000 0.761 85 P CB 0.466 32.167 31.700 0.002 0.000 0.794 86 G N 1.936 110.736 108.800 0.001 0.000 2.234 86 G HA2 -0.193 3.863 3.960 0.161 0.000 0.235 86 G HA3 -0.193 3.863 3.960 0.161 0.000 0.235 86 G C 0.008 174.904 174.900 -0.008 0.000 0.997 86 G CA -0.285 44.813 45.100 -0.002 0.000 0.623 86 G HN 0.504 nan 8.290 nan 0.000 0.514 87 D N 1.470 121.865 120.400 -0.009 0.000 2.382 87 D HA 0.423 5.159 4.640 0.161 0.000 0.245 87 D C 0.713 177.002 176.300 -0.019 0.000 1.120 87 D CA 0.306 54.298 54.000 -0.012 0.000 0.890 87 D CB 0.761 41.555 40.800 -0.010 0.000 1.201 87 D HN 0.336 nan 8.370 nan 0.000 0.433 88 K N 0.706 121.093 120.400 -0.022 0.000 2.249 88 K HA 0.430 4.847 4.320 0.161 0.000 0.280 88 K C -0.270 176.312 176.600 -0.030 0.000 1.033 88 K CA -0.600 55.668 56.287 -0.030 0.000 0.946 88 K CB 1.101 33.583 32.500 -0.031 0.000 1.005 88 K HN 0.271 nan 8.250 nan 0.000 0.469 89 V N 0.135 120.028 119.914 -0.035 0.000 3.114 89 V HA 0.608 4.825 4.120 0.161 0.000 0.308 89 V C -0.802 175.275 176.094 -0.029 0.000 1.168 89 V CA -1.093 61.190 62.300 -0.028 0.000 1.015 89 V CB 1.840 33.651 31.823 -0.021 0.000 1.050 89 V HN 0.619 nan 8.190 nan 0.000 0.433 90 I N 3.633 124.193 120.570 -0.017 0.000 2.418 90 I HA 0.495 4.762 4.170 0.161 0.000 0.287 90 I C -2.499 173.634 176.117 0.027 0.000 1.008 90 I CA -2.026 59.274 61.300 0.000 0.000 1.104 90 I CB 2.925 40.926 38.000 0.001 0.000 1.264 90 I HN 0.559 nan 8.210 nan 0.000 0.438 91 P HA 0.277 nan 4.420 nan 0.000 0.274 91 P C -1.212 176.165 177.300 0.128 0.000 1.237 91 P CA -0.271 62.870 63.100 0.068 0.000 0.793 91 P CB 1.206 32.945 31.700 0.065 0.000 0.977 92 L N 2.837 124.139 121.223 0.132 0.000 2.349 92 L HA 0.371 4.807 4.340 0.161 0.000 0.278 92 L C 1.615 178.577 176.870 0.154 0.000 0.996 92 L CA -0.796 54.166 54.840 0.202 0.000 0.825 92 L CB 1.256 43.384 42.059 0.114 0.000 1.243 92 L HN 0.366 nan 8.230 nan 0.000 0.412 93 F N 0.130 120.132 119.950 0.086 0.000 2.365 93 F HA 0.052 4.673 4.527 0.157 0.000 0.300 93 F C 0.616 176.375 175.800 -0.068 0.000 1.090 93 F CA 0.229 58.172 58.000 -0.095 0.000 1.408 93 F CB -0.231 38.601 39.000 -0.281 0.000 1.060 93 F HN 0.311 nan 8.300 nan 0.000 0.534 94 T N 4.017 118.290 114.554 -0.467 0.000 2.809 94 T HA 0.369 4.816 4.350 0.161 0.000 0.284 94 T C -2.542 172.100 174.700 -0.098 0.000 0.992 94 T CA -1.485 60.455 62.100 -0.267 0.000 0.957 94 T CB 2.177 70.878 68.868 -0.278 0.000 0.942 94 T HN -0.105 nan 8.240 nan 0.000 0.439 95 P HA 0.239 nan 4.420 nan 0.000 0.279 95 P C -0.918 176.339 177.300 -0.071 0.000 1.282 95 P CA -0.594 62.467 63.100 -0.065 0.000 0.788 95 P CB 0.899 32.558 31.700 -0.068 0.000 1.139 96 Q N -0.074 119.689 119.800 -0.062 0.000 3.090 96 Q HA 0.232 4.669 4.340 0.161 0.000 0.241 96 Q C 0.858 176.826 176.000 -0.055 0.000 0.958 96 Q CA -0.455 55.313 55.803 -0.058 0.000 0.715 96 Q CB -0.201 28.503 28.738 -0.056 0.000 1.298 96 Q HN 0.582 nan 8.270 nan 0.000 0.468 97 C N 0.592 119.855 119.300 -0.062 0.000 2.419 97 C HA 0.219 4.775 4.460 0.161 0.000 0.281 97 C C 1.735 176.689 174.990 -0.060 0.000 1.336 97 C CA 0.938 59.916 59.018 -0.066 0.000 1.770 97 C CB -1.179 26.516 27.740 -0.075 0.000 1.929 97 C HN 1.042 nan 8.230 nan 0.000 0.509 98 G N 0.484 109.254 108.800 -0.049 0.000 2.184 98 G HA2 -0.301 3.755 3.960 0.161 0.000 0.264 98 G HA3 -0.301 3.755 3.960 0.161 0.000 0.264 98 G C 0.840 175.716 174.900 -0.039 0.000 0.975 98 G CA 0.896 45.972 45.100 -0.040 0.000 0.642 98 G HN 0.666 nan 8.290 nan 0.000 0.536 99 K N -0.732 119.641 120.400 -0.046 0.000 2.464 99 K HA 0.242 4.659 4.320 0.161 0.000 0.206 99 K C 1.699 178.277 176.600 -0.037 0.000 1.186 99 K CA 0.445 56.706 56.287 -0.043 0.000 0.990 99 K CB 0.585 33.052 32.500 -0.055 0.000 1.003 99 K HN 0.671 nan 8.250 nan 0.000 0.562 100 C N 0.167 119.444 119.300 -0.038 0.000 2.470 100 C HA 0.345 4.902 4.460 0.161 0.000 0.350 100 C C 1.930 176.907 174.990 -0.021 0.000 1.341 100 C CA -0.805 58.194 59.018 -0.032 0.000 2.440 100 C CB 1.178 28.895 27.740 -0.039 0.000 2.295 100 C HN 0.471 nan 8.230 nan 0.000 0.645 101 R N 0.273 120.764 120.500 -0.014 0.000 2.091 101 R HA -0.093 4.344 4.340 0.161 0.000 0.238 101 R C 1.738 178.038 176.300 0.000 0.000 1.136 101 R CA 2.389 58.486 56.100 -0.006 0.000 0.959 101 R CB -0.462 29.838 30.300 -0.001 0.000 0.856 101 R HN 0.778 nan 8.270 nan 0.000 0.437 102 V N 0.082 119.999 119.914 0.004 0.000 2.358 102 V HA -0.287 3.930 4.120 0.161 0.000 0.246 102 V C 2.531 178.628 176.094 0.006 0.000 1.047 102 V CA 1.699 64.008 62.300 0.016 0.000 1.035 102 V CB -0.494 31.348 31.823 0.032 0.000 0.658 102 V HN 0.529 nan 8.190 nan 0.000 0.452 103 C N -0.201 119.094 119.300 -0.009 0.000 2.435 103 C HA -0.099 4.457 4.460 0.161 0.000 0.279 103 C C 2.693 177.677 174.990 -0.010 0.000 1.321 103 C CA 0.806 59.816 59.018 -0.013 0.000 1.752 103 C CB -0.960 26.764 27.740 -0.027 0.000 1.959 103 C HN 0.533 nan 8.230 nan 0.000 0.500 104 K N 0.470 120.865 120.400 -0.009 0.000 2.296 104 K HA -0.030 4.386 4.320 0.161 0.000 0.200 104 K C 0.726 177.324 176.600 -0.003 0.000 1.048 104 K CA 0.281 56.563 56.287 -0.007 0.000 0.966 104 K CB -0.133 32.362 32.500 -0.009 0.000 0.754 104 K HN 0.364 nan 8.250 nan 0.000 0.466 105 N N 1.613 120.313 118.700 0.000 0.000 2.420 105 N HA 0.032 4.869 4.740 0.161 0.000 0.262 105 N C -2.231 173.281 175.510 0.003 0.000 1.144 105 N CA -1.764 51.288 53.050 0.003 0.000 0.952 105 N CB 1.363 39.854 38.487 0.007 0.000 1.081 105 N HN -0.161 nan 8.380 nan 0.000 0.480 106 P HA -0.078 nan 4.420 nan 0.000 0.221 106 P C 0.453 177.752 177.300 -0.002 0.000 1.145 106 P CA 1.062 64.162 63.100 0.001 0.000 0.795 106 P CB 0.425 32.126 31.700 0.001 0.000 0.775 107 E N -0.606 119.593 120.200 -0.002 0.000 2.442 107 E HA 0.046 4.493 4.350 0.161 0.000 0.195 107 E C 0.840 177.438 176.600 -0.003 0.000 1.030 107 E CA 0.504 56.900 56.400 -0.007 0.000 0.869 107 E CB -0.060 29.637 29.700 -0.005 0.000 0.857 107 E HN 0.360 nan 8.360 nan 0.000 0.505 108 S N 1.048 116.753 115.700 0.008 0.000 2.677 108 S HA 0.491 5.058 4.470 0.161 0.000 0.304 108 S C 0.389 175.011 174.600 0.036 0.000 1.108 108 S CA -0.751 57.464 58.200 0.025 0.000 0.944 108 S CB 1.527 64.749 63.200 0.037 0.000 1.127 108 S HN 0.082 nan 8.310 nan 0.000 0.511 109 N N -1.134 117.608 118.700 0.070 0.000 2.036 109 N HA -0.018 4.819 4.740 0.161 0.000 0.228 109 N C -0.811 174.771 175.510 0.120 0.000 1.368 109 N CA -0.203 52.891 53.050 0.074 0.000 0.846 109 N CB -0.415 38.114 38.487 0.069 0.000 1.145 109 N HN 0.632 nan 8.380 nan 0.000 0.502 110 Y N 2.779 123.080 120.300 0.002 0.000 2.623 110 Y HA 0.317 4.971 4.550 0.174 0.000 0.341 110 Y C 0.512 176.406 175.900 -0.009 0.000 1.292 110 Y CA -1.252 56.849 58.100 0.001 0.000 1.840 110 Y CB -0.828 37.636 38.460 0.007 0.000 1.865 110 Y HN 0.268 nan 8.280 nan 0.000 0.440 111 C N 5.259 124.491 119.300 -0.113 0.000 2.502 111 C HA -0.074 4.482 4.460 0.161 0.000 0.404 111 C C 1.944 176.790 174.990 -0.240 0.000 1.409 111 C CA -0.136 58.798 59.018 -0.139 0.000 1.648 111 C CB -0.793 26.877 27.740 -0.117 0.000 2.571 111 C HN 0.961 nan 8.230 nan 0.000 0.601 112 L N 4.403 125.535 121.223 -0.151 0.000 2.450 112 L HA -0.061 4.376 4.340 0.161 0.000 0.224 112 L C 2.046 178.826 176.870 -0.150 0.000 1.149 112 L CA 1.061 55.813 54.840 -0.146 0.000 0.816 112 L CB -0.569 41.446 42.059 -0.074 0.000 0.932 112 L HN 0.698 nan 8.230 nan 0.000 0.449 113 K N 0.738 121.050 120.400 -0.146 0.000 2.417 113 K HA 0.064 4.481 4.320 0.161 0.000 0.196 113 K C 0.279 176.795 176.600 -0.141 0.000 1.023 113 K CA -0.100 56.115 56.287 -0.120 0.000 1.122 113 K CB -0.667 31.776 32.500 -0.096 0.000 0.850 113 K HN 0.510 nan 8.250 nan 0.000 0.521 114 N N 0.517 119.085 118.700 -0.220 0.000 2.415 114 N HA -0.065 4.772 4.740 0.161 0.000 0.248 114 N C -0.110 175.310 175.510 -0.149 0.000 1.271 114 N CA -0.053 52.860 53.050 -0.228 0.000 0.913 114 N CB 0.577 38.801 38.487 -0.438 0.000 1.129 114 N HN -0.224 nan 8.380 nan 0.000 0.444 115 D N 0.185 120.529 120.400 -0.093 0.000 2.772 115 D HA 0.233 4.970 4.640 0.161 0.000 0.272 115 D C 0.086 176.376 176.300 -0.016 0.000 1.314 115 D CA -0.193 53.782 54.000 -0.042 0.000 0.835 115 D CB -0.076 40.712 40.800 -0.021 0.000 1.080 115 D HN 0.515 nan 8.370 nan 0.000 0.482 116 L N -0.629 120.596 121.223 0.004 0.000 2.200 116 L HA 0.352 4.788 4.340 0.161 0.000 0.200 116 L C 2.472 179.416 176.870 0.125 0.000 1.072 116 L CA 1.095 55.987 54.840 0.086 0.000 0.787 116 L CB -0.746 41.446 42.059 0.222 0.000 0.957 116 L HN 0.220 nan 8.230 nan 0.000 0.459 117 G N -0.326 108.573 108.800 0.166 0.000 2.639 117 G HA2 -0.330 3.726 3.960 0.161 0.000 0.216 117 G HA3 -0.330 3.726 3.960 0.161 0.000 0.216 117 G C 0.717 175.664 174.900 0.079 0.000 1.267 117 G CA 0.844 46.033 45.100 0.147 0.000 0.801 117 G HN 0.431 nan 8.290 nan 0.000 0.592 118 N N 0.784 119.519 118.700 0.059 0.000 2.776 118 N HA 0.425 5.262 4.740 0.161 0.000 0.245 118 N C -2.929 172.605 175.510 0.040 0.000 1.121 118 N CA -1.342 51.733 53.050 0.042 0.000 0.852 118 N CB 1.674 40.181 38.487 0.034 0.000 1.142 118 N HN -0.016 nan 8.380 nan 0.000 0.514 119 P HA 0.049 nan 4.420 nan 0.000 0.265 119 P C 0.019 177.347 177.300 0.047 0.000 1.193 119 P CA 0.029 63.160 63.100 0.053 0.000 0.765 119 P CB 0.856 32.605 31.700 0.081 0.000 0.823 120 R N 2.139 122.674 120.500 0.059 0.000 2.254 120 R HA 0.197 4.634 4.340 0.161 0.000 0.193 120 R C 1.125 177.509 176.300 0.141 0.000 0.929 120 R CA 0.515 56.662 56.100 0.078 0.000 1.038 120 R CB -0.025 30.317 30.300 0.071 0.000 1.009 120 R HN 0.779 nan 8.270 nan 0.000 0.512 121 G N 2.429 111.324 108.800 0.159 0.000 2.246 121 G HA2 -0.286 3.771 3.960 0.161 0.000 0.273 121 G HA3 -0.286 3.771 3.960 0.161 0.000 0.273 121 G C 0.118 175.237 174.900 0.364 0.000 1.055 121 G CA 0.781 46.050 45.100 0.282 0.000 0.851 121 G HN 0.473 nan 8.290 nan 0.000 0.500 122 T N -3.104 111.561 114.554 0.185 0.000 2.804 122 T HA 0.791 5.238 4.350 0.161 0.000 0.290 122 T C 0.522 175.122 174.700 -0.166 0.000 1.099 122 T CA -1.008 61.110 62.100 0.031 0.000 1.011 122 T CB 2.080 70.967 68.868 0.032 0.000 1.291 122 T HN 0.430 nan 8.240 nan 0.000 0.523 123 L N 0.686 121.704 121.223 -0.342 0.000 2.490 123 L HA 0.336 4.773 4.340 0.161 0.000 0.245 123 L C 2.166 178.959 176.870 -0.128 0.000 1.185 123 L CA -0.781 53.893 54.840 -0.277 0.000 0.813 123 L CB 0.248 42.117 42.059 -0.317 0.000 1.233 123 L HN 0.845 nan 8.230 nan 0.000 0.489 124 Q N 0.182 119.927 119.800 -0.092 0.000 2.291 124 Q HA -0.191 4.245 4.340 0.161 0.000 0.206 124 Q C 0.815 176.787 176.000 -0.047 0.000 0.976 124 Q CA 1.320 57.086 55.803 -0.061 0.000 0.875 124 Q CB -0.100 28.605 28.738 -0.055 0.000 0.927 124 Q HN 0.624 nan 8.270 nan 0.000 0.450 125 D N -1.202 119.170 120.400 -0.048 0.000 2.328 125 D HA 0.023 4.760 4.640 0.161 0.000 0.226 125 D C 1.029 177.313 176.300 -0.025 0.000 1.066 125 D CA 0.731 54.714 54.000 -0.029 0.000 0.861 125 D CB -0.019 40.769 40.800 -0.020 0.000 0.912 125 D HN 0.240 nan 8.370 nan 0.000 0.521 126 G N 0.021 108.802 108.800 -0.031 0.000 2.159 126 G HA2 -0.247 3.810 3.960 0.161 0.000 0.256 126 G HA3 -0.247 3.810 3.960 0.161 0.000 0.256 126 G C 0.390 175.287 174.900 -0.004 0.000 0.977 126 G CA 0.720 45.815 45.100 -0.010 0.000 0.652 126 G HN 0.868 nan 8.290 nan 0.000 0.531 127 T N -2.637 111.898 114.554 -0.032 0.000 2.916 127 T HA 0.808 5.255 4.350 0.161 0.000 0.292 127 T C -0.179 174.490 174.700 -0.052 0.000 1.064 127 T CA -0.873 61.213 62.100 -0.022 0.000 1.011 127 T CB 2.237 71.093 68.868 -0.019 0.000 1.152 127 T HN 0.450 nan 8.240 nan 0.000 0.510 128 R N 0.184 120.693 120.500 0.015 0.000 2.604 128 R HA 0.579 5.015 4.340 0.161 0.000 0.287 128 R C 0.845 177.206 176.300 0.103 0.000 0.970 128 R CA -1.118 55.062 56.100 0.134 0.000 0.946 128 R CB 1.194 31.616 30.300 0.203 0.000 1.127 128 R HN 0.441 nan 8.270 nan 0.000 0.473 129 R N 1.288 121.890 120.500 0.169 0.000 2.334 129 R HA 0.197 4.634 4.340 0.161 0.000 0.212 129 R C -0.192 175.995 176.300 -0.189 0.000 0.897 129 R CA 0.263 56.294 56.100 -0.114 0.000 1.056 129 R CB 0.313 30.455 30.300 -0.264 0.000 1.046 129 R HN 0.422 nan 8.270 nan 0.000 0.513 130 F N 1.099 121.080 119.950 0.051 0.000 2.399 130 F HA 0.311 4.934 4.527 0.160 0.000 0.334 130 F C 0.926 176.720 175.800 -0.010 0.000 1.097 130 F CA -0.652 57.333 58.000 -0.025 0.000 1.076 130 F CB 1.705 40.630 39.000 -0.124 0.000 1.162 130 F HN -0.187 nan 8.300 nan 0.000 0.495 131 T N -0.671 114.017 114.554 0.223 0.000 2.903 131 T HA 0.632 5.079 4.350 0.161 0.000 0.299 131 T C -1.402 173.380 174.700 0.137 0.000 1.093 131 T CA -0.944 61.241 62.100 0.141 0.000 1.002 131 T CB 1.573 70.505 68.868 0.106 0.000 1.127 131 T HN 0.868 nan 8.240 nan 0.000 0.488 132 C N 3.047 122.436 119.300 0.148 0.000 2.871 132 C HA 0.648 5.205 4.460 0.161 0.000 0.378 132 C C 0.381 175.522 174.990 0.252 0.000 1.052 132 C CA -0.456 58.676 59.018 0.191 0.000 1.250 132 C CB 0.120 27.967 27.740 0.178 0.000 1.689 132 C HN 1.185 nan 8.230 nan 0.000 0.506 133 R N 3.843 124.458 120.500 0.192 0.000 3.516 133 R HA -0.196 4.241 4.340 0.161 0.000 0.271 133 R C 1.159 177.527 176.300 0.113 0.000 1.098 133 R CA 1.272 57.456 56.100 0.140 0.000 0.732 133 R CB -1.919 28.459 30.300 0.130 0.000 1.152 133 R HN 2.229 nan 8.270 nan 0.000 0.455 134 G N -0.558 108.306 108.800 0.106 0.000 2.162 134 G HA2 -0.359 3.697 3.960 0.161 0.000 0.260 134 G HA3 -0.359 3.697 3.960 0.161 0.000 0.260 134 G C 0.007 174.961 174.900 0.091 0.000 0.976 134 G CA 0.961 46.111 45.100 0.083 0.000 0.655 134 G HN 0.412 nan 8.290 nan 0.000 0.533 135 K N 0.662 121.139 120.400 0.128 0.000 2.385 135 K HA 0.601 5.017 4.320 0.161 0.000 0.248 135 K C -2.632 174.036 176.600 0.114 0.000 0.955 135 K CA -2.156 54.208 56.287 0.129 0.000 0.816 135 K CB 2.907 35.521 32.500 0.190 0.000 1.250 135 K HN 0.004 nan 8.250 nan 0.000 0.434 136 P HA 0.235 nan 4.420 nan 0.000 0.277 136 P C -0.793 176.503 177.300 -0.008 0.000 1.240 136 P CA -0.239 62.880 63.100 0.030 0.000 0.798 136 P CB 0.744 32.432 31.700 -0.019 0.000 0.979 137 I N 2.135 122.705 120.570 0.000 0.000 2.509 137 I HA 0.298 4.565 4.170 0.161 0.000 0.293 137 I C 0.683 176.811 176.117 0.019 0.000 1.020 137 I CA -0.940 60.333 61.300 -0.044 0.000 1.088 137 I CB 0.984 38.921 38.000 -0.105 0.000 1.267 137 I HN 0.424 nan 8.210 nan 0.000 0.430 138 H N 4.131 123.260 119.070 0.099 0.000 2.615 138 H HA 0.303 4.956 4.556 0.162 0.000 0.363 138 H C 0.175 175.642 175.328 0.230 0.000 1.148 138 H CA 0.113 56.282 56.048 0.202 0.000 1.401 138 H CB 0.673 30.528 29.762 0.154 0.000 1.461 138 H HN 0.398 nan 8.280 nan 0.000 0.588 139 H N 0.915 120.230 119.070 0.409 0.000 2.509 139 H HA 0.188 4.840 4.556 0.161 0.000 0.359 139 H C -0.781 174.769 175.328 0.370 0.000 1.253 139 H CA -0.253 56.035 56.048 0.399 0.000 1.373 139 H CB 1.298 31.243 29.762 0.305 0.000 1.555 139 H HN 0.461 nan 8.280 nan 0.000 0.586 140 F N 1.357 121.461 119.950 0.256 0.000 2.562 140 F HA 0.172 4.795 4.527 0.161 0.000 0.319 140 F C 0.015 175.890 175.800 0.125 0.000 1.154 140 F CA -0.749 57.334 58.000 0.139 0.000 0.931 140 F CB 0.528 39.571 39.000 0.072 0.000 1.198 140 F HN 0.518 nan 8.300 nan 0.000 0.444 141 L N 6.145 127.138 121.223 -0.383 0.000 3.976 141 L HA -0.304 4.133 4.340 0.161 0.000 0.418 141 L C 1.174 177.997 176.870 -0.079 0.000 1.177 141 L CA 0.883 55.507 54.840 -0.360 0.000 0.968 141 L CB -2.088 39.573 42.059 -0.663 0.000 1.933 141 L HN 1.200 nan 8.230 nan 0.000 0.976 142 G N -1.112 107.707 108.800 0.031 0.000 2.189 142 G HA2 -0.410 3.646 3.960 0.161 0.000 0.267 142 G HA3 -0.410 3.646 3.960 0.161 0.000 0.267 142 G C 0.727 175.711 174.900 0.141 0.000 0.975 142 G CA 1.502 46.644 45.100 0.070 0.000 0.644 142 G HN 0.705 nan 8.290 nan 0.000 0.537 143 T N -4.167 110.489 114.554 0.169 0.000 3.058 143 T HA 0.439 4.886 4.350 0.161 0.000 0.247 143 T C 1.278 176.119 174.700 0.234 0.000 0.987 143 T CA 1.175 63.385 62.100 0.182 0.000 1.062 143 T CB 0.111 69.065 68.868 0.143 0.000 1.048 143 T HN 1.259 nan 8.240 nan 0.000 0.468 144 S N 2.339 118.191 115.700 0.254 0.000 3.292 144 S HA -0.149 4.418 4.470 0.161 0.000 0.360 144 S C 1.024 175.693 174.600 0.115 0.000 0.930 144 S CA 0.792 59.114 58.200 0.204 0.000 1.317 144 S CB -1.720 61.655 63.200 0.292 0.000 0.920 144 S HN 1.014 nan 8.310 nan 0.000 0.540 145 T N -2.298 112.266 114.554 0.017 0.000 3.129 145 T HA 0.218 4.665 4.350 0.161 0.000 0.251 145 T C 0.482 175.263 174.700 0.135 0.000 1.117 145 T CA -0.044 62.058 62.100 0.004 0.000 1.034 145 T CB -0.321 68.534 68.868 -0.022 0.000 0.968 145 T HN 0.578 nan 8.240 nan 0.000 0.526 146 F N 2.555 122.555 119.950 0.084 0.000 2.733 146 F HA 0.472 5.096 4.527 0.162 0.000 0.344 146 F C 0.914 176.776 175.800 0.103 0.000 1.179 146 F CA -0.808 57.296 58.000 0.173 0.000 1.316 146 F CB -0.074 38.996 39.000 0.116 0.000 1.577 146 F HN 0.202 nan 8.300 nan 0.000 0.591 147 S N -0.153 115.579 115.700 0.053 0.000 2.537 147 S HA 0.181 4.748 4.470 0.161 0.000 0.270 147 S C 0.431 174.865 174.600 -0.276 0.000 1.142 147 S CA -0.650 57.527 58.200 -0.039 0.000 0.870 147 S CB 1.851 65.050 63.200 -0.002 0.000 1.112 147 S HN 0.447 nan 8.310 nan 0.000 0.466 148 Q N 0.945 120.655 119.800 -0.150 0.000 2.226 148 Q HA -0.009 4.428 4.340 0.161 0.000 0.204 148 Q C -0.685 174.984 176.000 -0.552 0.000 0.975 148 Q CA 1.442 57.055 55.803 -0.316 0.000 0.866 148 Q CB 0.031 28.782 28.738 0.022 0.000 0.915 148 Q HN 0.655 nan 8.270 nan 0.000 0.440 149 Y N -1.503 118.744 120.300 -0.088 0.000 2.457 149 Y HA 0.396 5.043 4.550 0.161 0.000 0.343 149 Y C -0.215 175.738 175.900 0.088 0.000 0.994 149 Y CA -0.745 57.337 58.100 -0.032 0.000 1.031 149 Y CB 2.490 40.958 38.460 0.013 0.000 1.246 149 Y HN -0.317 nan 8.280 nan 0.000 0.449 150 T N 1.859 116.533 114.554 0.201 0.000 2.896 150 T HA 0.769 5.215 4.350 0.161 0.000 0.297 150 T C -1.836 172.936 174.700 0.120 0.000 1.108 150 T CA -0.549 61.701 62.100 0.250 0.000 1.004 150 T CB 1.197 70.214 68.868 0.247 0.000 1.159 150 T HN 0.335 nan 8.240 nan 0.000 0.499 151 V N 3.365 123.307 119.914 0.047 0.000 2.495 151 V HA 0.756 4.973 4.120 0.161 0.000 0.298 151 V C -0.532 175.597 176.094 0.058 0.000 1.031 151 V CA -0.523 61.785 62.300 0.013 0.000 0.871 151 V CB 1.582 33.364 31.823 -0.068 0.000 0.988 151 V HN 0.784 nan 8.190 nan 0.000 0.432 152 V N 2.636 122.572 119.914 0.037 0.000 2.925 152 V HA 0.437 4.654 4.120 0.161 0.000 0.311 152 V C -0.495 175.605 176.094 0.011 0.000 1.104 152 V CA -0.993 61.329 62.300 0.037 0.000 0.954 152 V CB 2.369 34.224 31.823 0.053 0.000 1.022 152 V HN 0.816 nan 8.190 nan 0.000 0.427 153 D N 1.856 122.256 120.400 -0.001 0.000 2.443 153 D HA 0.019 4.756 4.640 0.161 0.000 0.239 153 D C 1.030 177.340 176.300 0.017 0.000 1.136 153 D CA 0.300 54.302 54.000 0.004 0.000 0.879 153 D CB 1.633 42.424 40.800 -0.014 0.000 1.195 153 D HN 0.831 nan 8.370 nan 0.000 0.443 154 E N 2.246 122.470 120.200 0.039 0.000 2.097 154 E HA -0.270 4.177 4.350 0.161 0.000 0.196 154 E C 1.198 177.807 176.600 0.015 0.000 1.000 154 E CA 1.313 57.737 56.400 0.040 0.000 0.804 154 E CB 0.096 29.847 29.700 0.084 0.000 0.740 154 E HN 0.442 nan 8.360 nan 0.000 0.454 155 N N 0.067 118.766 118.700 -0.002 0.000 2.571 155 N HA -0.053 4.784 4.740 0.161 0.000 0.189 155 N C 0.449 175.945 175.510 -0.023 0.000 1.154 155 N CA 0.955 53.992 53.050 -0.022 0.000 0.907 155 N CB 0.361 38.822 38.487 -0.044 0.000 0.977 155 N HN 0.152 nan 8.380 nan 0.000 0.449 156 A N -0.528 122.287 122.820 -0.008 0.000 2.594 156 A HA 0.488 4.905 4.320 0.161 0.000 0.287 156 A C -0.496 177.099 177.584 0.017 0.000 1.227 156 A CA -0.435 51.603 52.037 0.002 0.000 0.952 156 A CB 0.438 19.442 19.000 0.007 0.000 1.161 156 A HN 0.065 nan 8.150 nan 0.000 0.524 157 V N 0.767 120.686 119.914 0.008 0.000 2.483 157 V HA 0.683 4.899 4.120 0.161 0.000 0.297 157 V C 0.001 176.093 176.094 -0.004 0.000 1.027 157 V CA -0.504 61.801 62.300 0.009 0.000 0.855 157 V CB 1.388 33.217 31.823 0.010 0.000 0.995 157 V HN 0.486 nan 8.190 nan 0.000 0.424 158 A N 4.326 127.141 122.820 -0.009 0.000 2.304 158 A HA 0.667 5.084 4.320 0.161 0.000 0.323 158 A C -0.176 177.396 177.584 -0.020 0.000 1.195 158 A CA -0.650 51.374 52.037 -0.022 0.000 0.826 158 A CB 0.811 19.789 19.000 -0.038 0.000 1.184 158 A HN 0.806 nan 8.150 nan 0.000 0.496 159 K N 2.995 123.384 120.400 -0.019 0.000 2.322 159 K HA 0.487 4.903 4.320 0.161 0.000 0.283 159 K C -0.339 176.248 176.600 -0.022 0.000 1.042 159 K CA -0.144 56.132 56.287 -0.018 0.000 0.958 159 K CB 0.212 32.705 32.500 -0.013 0.000 0.984 159 K HN 0.717 nan 8.250 nan 0.000 0.473 160 I N -0.683 119.873 120.570 -0.024 0.000 3.170 160 I HA 0.374 4.640 4.170 0.161 0.000 0.312 160 I C -0.282 175.823 176.117 -0.020 0.000 1.085 160 I CA -1.236 60.048 61.300 -0.027 0.000 0.999 160 I CB 1.360 39.337 38.000 -0.038 0.000 1.233 160 I HN 0.503 nan 8.210 nan 0.000 0.467 161 D N 2.032 122.422 120.400 -0.017 0.000 2.586 161 D HA -0.003 4.734 4.640 0.161 0.000 0.234 161 D C 1.122 177.415 176.300 -0.011 0.000 1.132 161 D CA 0.742 54.736 54.000 -0.010 0.000 0.860 161 D CB 1.635 42.434 40.800 -0.002 0.000 1.159 161 D HN 0.739 nan 8.370 nan 0.000 0.490 162 A N 3.950 126.764 122.820 -0.010 0.000 2.070 162 A HA -0.030 4.386 4.320 0.161 0.000 0.220 162 A C 1.864 179.443 177.584 -0.008 0.000 1.159 162 A CA 1.645 53.676 52.037 -0.010 0.000 0.656 162 A CB -0.146 18.849 19.000 -0.009 0.000 0.800 162 A HN 0.621 nan 8.150 nan 0.000 0.453 163 A N -0.473 122.345 122.820 -0.004 0.000 2.307 163 A HA 0.429 4.846 4.320 0.161 0.000 0.218 163 A C 0.915 178.505 177.584 0.011 0.000 1.228 163 A CA 0.078 52.116 52.037 0.001 0.000 0.857 163 A CB -0.289 18.711 19.000 -0.000 0.000 0.897 163 A HN 0.268 nan 8.150 nan 0.000 0.495 164 S N 2.788 118.491 115.700 0.005 0.000 2.537 164 S HA 0.294 4.861 4.470 0.161 0.000 0.286 164 S C -2.461 172.135 174.600 -0.006 0.000 1.299 164 S CA -0.432 57.771 58.200 0.004 0.000 1.067 164 S CB 0.398 63.575 63.200 -0.040 0.000 0.864 164 S HN 0.391 nan 8.310 nan 0.000 0.494 165 P HA 0.213 nan 4.420 nan 0.000 0.280 165 P C 0.468 177.734 177.300 -0.056 0.000 1.386 165 P CA -0.337 62.764 63.100 0.002 0.000 0.899 165 P CB 0.422 32.158 31.700 0.060 0.000 1.098 166 L N 2.620 123.815 121.223 -0.047 0.000 2.187 166 L HA -0.185 4.251 4.340 0.161 0.000 0.213 166 L C 2.450 179.290 176.870 -0.050 0.000 1.100 166 L CA 1.474 56.279 54.840 -0.059 0.000 0.765 166 L CB -0.782 41.253 42.059 -0.041 0.000 0.904 166 L HN 0.381 nan 8.230 nan 0.000 0.437 167 E N 0.643 120.827 120.200 -0.026 0.000 2.409 167 E HA -0.181 4.266 4.350 0.161 0.000 0.198 167 E C 1.380 177.961 176.600 -0.032 0.000 1.024 167 E CA 0.938 57.332 56.400 -0.009 0.000 0.861 167 E CB 0.073 29.778 29.700 0.008 0.000 0.788 167 E HN 0.483 nan 8.360 nan 0.000 0.521 168 K N 0.719 121.070 120.400 -0.080 0.000 2.273 168 K HA 0.067 4.484 4.320 0.161 0.000 0.206 168 K C 2.379 178.813 176.600 -0.276 0.000 1.072 168 K CA 1.124 57.331 56.287 -0.134 0.000 0.953 168 K CB -0.350 32.086 32.500 -0.106 0.000 1.043 168 K HN 0.164 nan 8.250 nan 0.000 0.477 169 V N 1.184 120.861 119.914 -0.395 0.000 3.078 169 V HA -0.187 4.030 4.120 0.161 0.000 0.265 169 V C 2.527 178.503 176.094 -0.197 0.000 1.122 169 V CA 1.455 63.494 62.300 -0.434 0.000 1.141 169 V CB -1.914 29.639 31.823 -0.451 0.000 0.735 169 V HN 0.350 nan 8.190 nan 0.000 0.498 170 C N -0.784 118.446 119.300 -0.116 0.000 2.410 170 C HA -0.063 4.494 4.460 0.161 0.000 0.281 170 C C 2.335 177.321 174.990 -0.007 0.000 1.318 170 C CA 0.458 59.451 59.018 -0.042 0.000 1.776 170 C CB -1.929 25.804 27.740 -0.012 0.000 1.942 170 C HN 0.477 nan 8.230 nan 0.000 0.508 171 L N 1.057 122.270 121.223 -0.016 0.000 2.191 171 L HA 0.033 4.469 4.340 0.161 0.000 0.212 171 L C 2.592 179.544 176.870 0.138 0.000 1.103 171 L CA 1.479 56.354 54.840 0.057 0.000 0.769 171 L CB -0.669 41.428 42.059 0.063 0.000 0.908 171 L HN 0.345 nan 8.230 nan 0.000 0.438 172 I N -0.894 119.725 120.570 0.083 0.000 2.567 172 I HA -0.194 4.073 4.170 0.161 0.000 0.257 172 I C 2.340 178.566 176.117 0.182 0.000 1.184 172 I CA 1.030 62.426 61.300 0.160 0.000 1.451 172 I CB -0.738 37.288 38.000 0.043 0.000 1.089 172 I HN 0.336 nan 8.210 nan 0.000 0.441 173 G N -0.689 108.204 108.800 0.156 0.000 2.470 173 G HA2 -0.226 3.830 3.960 0.161 0.000 0.220 173 G HA3 -0.226 3.830 3.960 0.161 0.000 0.220 173 G C 1.370 176.514 174.900 0.407 0.000 1.121 173 G CA 1.073 46.313 45.100 0.233 0.000 0.766 173 G HN 0.515 nan 8.290 nan 0.000 0.553 174 C N -2.501 116.997 119.300 0.331 0.000 3.227 174 C HA 0.461 5.018 4.460 0.161 0.000 0.291 174 C C 2.904 178.063 174.990 0.281 0.000 2.322 174 C CA 1.488 60.712 59.018 0.344 0.000 1.499 174 C CB -0.457 27.411 27.740 0.213 0.000 1.621 174 C HN 0.358 nan 8.230 nan 0.000 0.665 175 G N 0.418 109.331 108.800 0.188 0.000 2.459 175 G HA2 -0.200 3.857 3.960 0.161 0.000 0.217 175 G HA3 -0.200 3.857 3.960 0.161 0.000 0.217 175 G C 1.378 176.388 174.900 0.184 0.000 1.183 175 G CA 1.495 46.694 45.100 0.164 0.000 0.776 175 G HN 0.620 nan 8.290 nan 0.000 0.552 176 F N 2.612 122.623 119.950 0.101 0.000 2.084 176 F HA -0.124 4.502 4.527 0.166 0.000 0.296 176 F C 3.112 178.985 175.800 0.122 0.000 1.111 176 F CA 2.093 60.133 58.000 0.067 0.000 1.224 176 F CB -0.259 38.735 39.000 -0.009 0.000 0.991 176 F HN 0.264 nan 8.300 nan 0.000 0.471 177 S N -0.824 114.937 115.700 0.101 0.000 2.370 177 S HA -0.224 4.343 4.470 0.161 0.000 0.226 177 S C 1.929 176.715 174.600 0.310 0.000 1.033 177 S CA 1.764 60.029 58.200 0.107 0.000 1.011 177 S CB -1.369 61.903 63.200 0.120 0.000 0.852 177 S HN 0.469 nan 8.310 nan 0.000 0.457 178 T N 2.031 116.780 114.554 0.326 0.000 2.674 178 T HA 0.042 4.488 4.350 0.161 0.000 0.265 178 T C 2.080 176.857 174.700 0.130 0.000 1.039 178 T CA 1.512 63.790 62.100 0.298 0.000 1.150 178 T CB -1.207 67.820 68.868 0.265 0.000 0.864 178 T HN 0.633 nan 8.240 nan 0.000 0.427 179 G N -0.270 108.549 108.800 0.032 0.000 2.421 179 G HA2 -0.227 3.829 3.960 0.161 0.000 0.216 179 G HA3 -0.227 3.829 3.960 0.161 0.000 0.216 179 G C 1.409 176.215 174.900 -0.156 0.000 1.171 179 G CA 0.748 45.813 45.100 -0.057 0.000 0.775 179 G HN 0.516 nan 8.290 nan 0.000 0.543 180 Y N 1.775 121.827 120.300 -0.413 0.000 2.114 180 Y HA -0.036 4.612 4.550 0.164 0.000 0.284 180 Y C 2.844 178.610 175.900 -0.223 0.000 1.143 180 Y CA 1.890 59.717 58.100 -0.454 0.000 1.135 180 Y CB -0.496 37.387 38.460 -0.961 0.000 0.980 180 Y HN 0.135 nan 8.280 nan 0.000 0.499 181 G N -1.406 107.444 108.800 0.083 0.000 2.422 181 G HA2 -0.221 3.835 3.960 0.161 0.000 0.218 181 G HA3 -0.221 3.835 3.960 0.161 0.000 0.218 181 G C 1.811 176.599 174.900 -0.187 0.000 1.140 181 G CA 0.968 45.980 45.100 -0.146 0.000 0.775 181 G HN 0.435 nan 8.290 nan 0.000 0.545 182 S N 0.824 116.481 115.700 -0.072 0.000 2.383 182 S HA -0.053 4.514 4.470 0.161 0.000 0.229 182 S C 2.692 177.333 174.600 0.069 0.000 1.030 182 S CA 1.282 59.501 58.200 0.033 0.000 1.002 182 S CB -0.226 63.038 63.200 0.107 0.000 0.829 182 S HN 0.599 nan 8.310 nan 0.000 0.467 183 A N 0.643 123.342 122.820 -0.202 0.000 1.878 183 A HA 0.094 4.510 4.320 0.161 0.000 0.213 183 A C 2.286 179.727 177.584 -0.239 0.000 1.192 183 A CA 1.012 52.910 52.037 -0.233 0.000 0.619 183 A CB -0.623 18.058 19.000 -0.531 0.000 0.837 183 A HN 0.336 nan 8.150 nan 0.000 0.446 184 V N 0.948 120.646 119.914 -0.360 0.000 2.488 184 V HA -0.141 4.076 4.120 0.161 0.000 0.246 184 V C 1.950 177.900 176.094 -0.240 0.000 1.046 184 V CA 1.938 64.045 62.300 -0.322 0.000 1.053 184 V CB -0.713 30.875 31.823 -0.392 0.000 0.679 184 V HN 0.553 nan 8.190 nan 0.000 0.458 185 N N -0.466 118.073 118.700 -0.267 0.000 2.499 185 N HA 0.042 4.878 4.740 0.161 0.000 0.182 185 N C 1.678 177.102 175.510 -0.142 0.000 1.034 185 N CA 0.929 53.834 53.050 -0.242 0.000 0.882 185 N CB 0.207 38.451 38.487 -0.406 0.000 1.125 185 N HN 0.322 nan 8.380 nan 0.000 0.436 186 V N 1.623 121.477 119.914 -0.100 0.000 2.283 186 V HA 0.043 4.260 4.120 0.161 0.000 0.239 186 V C 2.420 178.520 176.094 0.010 0.000 1.035 186 V CA 1.830 64.115 62.300 -0.025 0.000 1.018 186 V CB -0.983 30.853 31.823 0.023 0.000 0.658 186 V HN 0.234 nan 8.190 nan 0.000 0.459 187 A N -1.281 121.565 122.820 0.043 0.000 1.968 187 A HA -0.066 4.351 4.320 0.161 0.000 0.217 187 A C 1.206 178.739 177.584 -0.084 0.000 1.169 187 A CA 0.879 52.935 52.037 0.033 0.000 0.638 187 A CB -0.349 18.677 19.000 0.043 0.000 0.812 187 A HN 0.592 nan 8.150 nan 0.000 0.446 188 K N -0.624 119.682 120.400 -0.158 0.000 3.393 188 K HA -0.112 4.305 4.320 0.161 0.000 0.272 188 K C -0.525 175.833 176.600 -0.404 0.000 1.004 188 K CA 0.339 56.512 56.287 -0.189 0.000 0.764 188 K CB -2.136 30.325 32.500 -0.065 0.000 1.373 188 K HN 0.259 nan 8.250 nan 0.000 0.458 189 V N 1.650 121.176 119.914 -0.647 0.000 2.644 189 V HA -0.061 4.156 4.120 0.161 0.000 0.305 189 V C 1.337 177.189 176.094 -0.402 0.000 1.053 189 V CA 0.951 62.663 62.300 -0.980 0.000 1.186 189 V CB 0.883 32.366 31.823 -0.567 0.000 0.895 189 V HN 0.538 nan 8.190 nan 0.000 0.490 190 T N 4.305 118.751 114.554 -0.179 0.000 2.929 190 T HA 0.551 4.997 4.350 0.161 0.000 0.284 190 T C -2.740 171.987 174.700 0.045 0.000 1.014 190 T CA -2.420 59.695 62.100 0.025 0.000 1.051 190 T CB 1.727 70.689 68.868 0.157 0.000 1.028 190 T HN 0.419 nan 8.240 nan 0.000 0.485 191 P HA 0.315 nan 4.420 nan 0.000 0.268 191 P C 1.110 178.441 177.300 0.051 0.000 1.204 191 P CA 0.962 64.081 63.100 0.031 0.000 0.768 191 P CB 0.295 32.008 31.700 0.023 0.000 0.842 192 G N 1.642 110.472 108.800 0.050 0.000 2.179 192 G HA2 -0.237 3.819 3.960 0.161 0.000 0.260 192 G HA3 -0.237 3.819 3.960 0.161 0.000 0.260 192 G C 0.400 175.342 174.900 0.071 0.000 0.977 192 G CA 0.338 45.468 45.100 0.051 0.000 0.641 192 G HN 0.772 nan 8.290 nan 0.000 0.533 193 S N -0.264 115.505 115.700 0.116 0.000 2.669 193 S HA 0.750 5.317 4.470 0.161 0.000 0.270 193 S C 0.284 174.978 174.600 0.158 0.000 1.225 193 S CA 0.568 58.870 58.200 0.171 0.000 0.991 193 S CB 1.742 65.172 63.200 0.383 0.000 0.987 193 S HN 1.544 nan 8.310 nan 0.000 0.552 194 T N -1.452 113.193 114.554 0.151 0.000 2.824 194 T HA 0.685 5.132 4.350 0.161 0.000 0.280 194 T C -0.333 174.491 174.700 0.206 0.000 0.995 194 T CA -0.772 61.406 62.100 0.130 0.000 1.009 194 T CB 0.075 68.984 68.868 0.069 0.000 0.955 194 T HN 0.762 nan 8.240 nan 0.000 0.452 195 C N 1.915 121.337 119.300 0.203 0.000 2.889 195 C HA 0.976 5.533 4.460 0.161 0.000 0.307 195 C C 0.107 175.223 174.990 0.211 0.000 1.251 195 C CA -0.802 58.388 59.018 0.288 0.000 1.593 195 C CB 1.260 29.208 27.740 0.347 0.000 2.104 195 C HN 1.254 nan 8.230 nan 0.000 0.476 196 A N 1.289 124.272 122.820 0.272 0.000 2.359 196 A HA 0.778 5.195 4.320 0.161 0.000 0.303 196 A C -1.305 176.488 177.584 0.348 0.000 1.066 196 A CA -0.272 51.884 52.037 0.199 0.000 0.730 196 A CB 0.960 20.055 19.000 0.159 0.000 1.211 196 A HN 0.739 nan 8.150 nan 0.000 0.439 197 V N 2.979 123.018 119.914 0.208 0.000 2.378 197 V HA 0.366 4.582 4.120 0.161 0.000 0.288 197 V C -0.940 175.262 176.094 0.181 0.000 1.016 197 V CA -0.184 62.277 62.300 0.269 0.000 0.840 197 V CB 0.721 32.613 31.823 0.115 0.000 0.994 197 V HN 0.742 nan 8.190 nan 0.000 0.431 198 F N 3.356 123.406 119.950 0.166 0.000 2.404 198 F HA 0.672 5.300 4.527 0.168 0.000 0.358 198 F C 0.954 176.834 175.800 0.133 0.000 1.120 198 F CA 0.334 58.416 58.000 0.135 0.000 1.144 198 F CB 1.459 40.532 39.000 0.123 0.000 1.133 198 F HN 0.743 nan 8.300 nan 0.000 0.495 199 G N 4.314 113.261 108.800 0.245 0.000 3.355 199 G HA2 -0.115 3.942 3.960 0.161 0.000 0.686 199 G HA3 -0.115 3.942 3.960 0.161 0.000 0.686 199 G C -0.987 174.004 174.900 0.151 0.000 1.097 199 G CA -1.120 44.096 45.100 0.195 0.000 0.881 199 G HN 0.687 nan 8.290 nan 0.000 0.550 200 L N 2.769 124.073 121.223 0.134 0.000 3.096 200 L HA 0.485 4.921 4.340 0.161 0.000 0.272 200 L C 1.468 178.397 176.870 0.098 0.000 1.311 200 L CA 0.007 54.919 54.840 0.120 0.000 0.943 200 L CB 0.310 42.459 42.059 0.150 0.000 1.348 200 L HN 0.780 nan 8.230 nan 0.000 0.562 201 G N -0.530 108.325 108.800 0.092 0.000 2.510 201 G HA2 0.360 4.416 3.960 0.161 0.000 0.280 201 G HA3 0.360 4.416 3.960 0.161 0.000 0.280 201 G C 1.027 175.974 174.900 0.079 0.000 1.386 201 G CA 0.215 45.360 45.100 0.075 0.000 1.047 201 G HN 0.259 nan 8.290 nan 0.000 0.527 202 G N -1.336 107.507 108.800 0.072 0.000 2.442 202 G HA2 -0.139 3.917 3.960 0.161 0.000 0.219 202 G HA3 -0.139 3.917 3.960 0.161 0.000 0.219 202 G C 1.586 176.547 174.900 0.100 0.000 1.141 202 G CA 1.536 46.690 45.100 0.090 0.000 0.763 202 G HN 0.412 nan 8.290 nan 0.000 0.554 203 V N 1.305 121.270 119.914 0.085 0.000 2.323 203 V HA 0.017 4.233 4.120 0.161 0.000 0.244 203 V C 3.124 179.251 176.094 0.056 0.000 1.041 203 V CA 1.835 64.181 62.300 0.077 0.000 1.025 203 V CB -1.097 30.774 31.823 0.081 0.000 0.656 203 V HN 0.408 nan 8.190 nan 0.000 0.451 204 G N -0.049 108.793 108.800 0.071 0.000 2.418 204 G HA2 -0.188 3.869 3.960 0.161 0.000 0.217 204 G HA3 -0.188 3.869 3.960 0.161 0.000 0.217 204 G C 1.609 176.531 174.900 0.038 0.000 1.158 204 G CA 0.814 45.951 45.100 0.062 0.000 0.771 204 G HN 0.452 nan 8.290 nan 0.000 0.545 205 L N 0.750 122.013 121.223 0.067 0.000 2.141 205 L HA -0.042 4.394 4.340 0.161 0.000 0.209 205 L C 3.091 180.005 176.870 0.073 0.000 1.094 205 L CA 0.903 55.788 54.840 0.075 0.000 0.763 205 L CB -0.188 41.932 42.059 0.101 0.000 0.908 205 L HN 0.166 nan 8.230 nan 0.000 0.437 206 S N -0.150 115.593 115.700 0.073 0.000 2.402 206 S HA -0.094 4.472 4.470 0.161 0.000 0.229 206 S C 2.179 176.736 174.600 -0.071 0.000 1.021 206 S CA 1.026 59.255 58.200 0.049 0.000 0.974 206 S CB -0.124 63.071 63.200 -0.008 0.000 0.800 206 S HN 0.493 nan 8.310 nan 0.000 0.484 207 A N 1.036 123.779 122.820 -0.129 0.000 1.930 207 A HA -0.006 4.410 4.320 0.161 0.000 0.217 207 A C 2.277 179.680 177.584 -0.301 0.000 1.175 207 A CA 1.170 53.020 52.037 -0.313 0.000 0.627 207 A CB -0.747 18.017 19.000 -0.392 0.000 0.815 207 A HN 0.339 nan 8.150 nan 0.000 0.443 208 V N 0.037 119.866 119.914 -0.142 0.000 2.343 208 V HA -0.324 3.893 4.120 0.161 0.000 0.247 208 V C 2.633 178.699 176.094 -0.047 0.000 1.051 208 V CA 2.295 64.546 62.300 -0.082 0.000 1.036 208 V CB -0.708 31.111 31.823 -0.007 0.000 0.654 208 V HN 0.591 nan 8.190 nan 0.000 0.451 209 M N 0.136 119.750 119.600 0.023 0.000 2.159 209 M HA -0.088 4.489 4.480 0.161 0.000 0.263 209 M C 2.253 178.580 176.300 0.044 0.000 1.063 209 M CA 2.055 57.427 55.300 0.119 0.000 1.110 209 M CB -0.853 31.918 32.600 0.285 0.000 1.374 209 M HN 0.478 nan 8.290 nan 0.000 0.411 210 G N -0.462 108.233 108.800 -0.176 0.000 2.402 210 G HA2 -0.182 3.875 3.960 0.161 0.000 0.216 210 G HA3 -0.182 3.875 3.960 0.161 0.000 0.216 210 G C 1.497 176.162 174.900 -0.391 0.000 1.162 210 G CA 0.888 45.629 45.100 -0.599 0.000 0.777 210 G HN 0.465 nan 8.290 nan 0.000 0.539 211 C N 0.063 119.189 119.300 -0.290 0.000 2.429 211 C HA 0.055 4.612 4.460 0.161 0.000 0.277 211 C C 2.719 177.648 174.990 -0.102 0.000 1.262 211 C CA 1.164 60.068 59.018 -0.190 0.000 1.733 211 C CB -0.564 27.096 27.740 -0.133 0.000 2.010 211 C HN 0.551 nan 8.230 nan 0.000 0.483 212 K N 1.165 121.528 120.400 -0.060 0.000 2.057 212 K HA -0.109 4.308 4.320 0.161 0.000 0.206 212 K C 2.124 178.727 176.600 0.005 0.000 1.050 212 K CA 1.526 57.810 56.287 -0.005 0.000 0.935 212 K CB -0.292 32.226 32.500 0.031 0.000 0.715 212 K HN 0.398 nan 8.250 nan 0.000 0.439 213 A N 0.897 123.720 122.820 0.005 0.000 1.972 213 A HA -0.065 4.352 4.320 0.161 0.000 0.219 213 A C 2.160 179.734 177.584 -0.016 0.000 1.169 213 A CA 1.728 53.790 52.037 0.043 0.000 0.635 213 A CB -0.570 18.502 19.000 0.121 0.000 0.810 213 A HN 0.461 nan 8.150 nan 0.000 0.446 214 A N -1.867 120.898 122.820 -0.091 0.000 2.235 214 A HA 0.400 4.817 4.320 0.161 0.000 0.208 214 A C 1.756 179.311 177.584 -0.049 0.000 1.172 214 A CA 1.226 53.205 52.037 -0.096 0.000 0.786 214 A CB -0.881 18.014 19.000 -0.175 0.000 0.804 214 A HN 1.893 nan 8.150 nan 0.000 0.479 215 G N -1.866 106.921 108.800 -0.023 0.000 2.132 215 G HA2 0.115 4.171 3.960 0.161 0.000 0.234 215 G HA3 0.115 4.171 3.960 0.161 0.000 0.234 215 G C 0.423 175.330 174.900 0.012 0.000 0.989 215 G CA 0.233 45.334 45.100 0.002 0.000 0.676 215 G HN 1.595 nan 8.290 nan 0.000 0.522 216 A N -0.168 122.656 122.820 0.008 0.000 2.531 216 A HA 0.691 5.108 4.320 0.161 0.000 0.236 216 A C 1.716 179.325 177.584 0.041 0.000 1.062 216 A CA 1.147 53.208 52.037 0.041 0.000 0.760 216 A CB 0.375 19.406 19.000 0.051 0.000 0.995 216 A HN 1.819 nan 8.150 nan 0.000 0.501 217 A N 2.833 125.684 122.820 0.052 0.000 1.975 217 A HA 0.175 4.591 4.320 0.161 0.000 0.215 217 A C 1.179 178.784 177.584 0.035 0.000 1.170 217 A CA 0.885 52.946 52.037 0.039 0.000 0.656 217 A CB 0.047 19.070 19.000 0.037 0.000 0.821 217 A HN 0.790 nan 8.150 nan 0.000 0.449 218 R N -1.262 119.266 120.500 0.047 0.000 2.673 218 R HA 0.699 5.135 4.340 0.161 0.000 0.281 218 R C -1.755 174.576 176.300 0.051 0.000 0.991 218 R CA -0.374 55.748 56.100 0.038 0.000 0.896 218 R CB 1.899 32.219 30.300 0.034 0.000 1.201 218 R HN 0.193 nan 8.270 nan 0.000 0.457 219 I N 4.231 124.819 120.570 0.031 0.000 2.517 219 I HA 0.320 4.586 4.170 0.161 0.000 0.280 219 I C -0.581 175.536 176.117 0.001 0.000 1.061 219 I CA -0.431 60.889 61.300 0.034 0.000 1.091 219 I CB 1.634 39.645 38.000 0.019 0.000 1.205 219 I HN 0.434 nan 8.210 nan 0.000 0.459 220 I N 5.491 126.062 120.570 0.001 0.000 2.301 220 I HA 0.423 4.690 4.170 0.161 0.000 0.292 220 I C 0.737 176.803 176.117 -0.085 0.000 1.046 220 I CA -0.201 61.064 61.300 -0.058 0.000 1.282 220 I CB 1.193 39.153 38.000 -0.066 0.000 1.409 220 I HN 0.564 nan 8.210 nan 0.000 0.484 221 A N 7.078 129.824 122.820 -0.124 0.000 2.328 221 A HA 0.673 5.090 4.320 0.161 0.000 0.284 221 A C -0.350 177.133 177.584 -0.169 0.000 1.160 221 A CA -0.370 51.602 52.037 -0.108 0.000 0.818 221 A CB 0.635 19.591 19.000 -0.073 0.000 1.087 221 A HN 0.492 nan 8.150 nan 0.000 0.504 222 V N 3.531 123.354 119.914 -0.152 0.000 2.487 222 V HA 0.602 4.819 4.120 0.161 0.000 0.298 222 V C -0.637 175.484 176.094 0.045 0.000 1.028 222 V CA -0.516 61.673 62.300 -0.185 0.000 0.860 222 V CB 1.615 33.010 31.823 -0.714 0.000 0.991 222 V HN 0.989 nan 8.190 nan 0.000 0.427 223 D N 2.492 123.032 120.400 0.232 0.000 2.769 223 D HA 0.301 5.038 4.640 0.161 0.000 0.219 223 D C 0.506 176.912 176.300 0.178 0.000 1.245 223 D CA -0.468 53.662 54.000 0.216 0.000 0.801 223 D CB 2.399 43.337 40.800 0.231 0.000 1.598 223 D HN 0.500 nan 8.370 nan 0.000 0.485 224 I N -0.317 120.315 120.570 0.102 0.000 3.428 224 I HA 0.179 4.445 4.170 0.161 0.000 0.286 224 I C 0.502 176.597 176.117 -0.037 0.000 1.287 224 I CA 0.176 61.513 61.300 0.061 0.000 1.396 224 I CB -0.091 37.952 38.000 0.072 0.000 1.062 224 I HN -0.037 nan 8.210 nan 0.000 0.471 225 N N 2.996 121.634 118.700 -0.104 0.000 2.609 225 N HA 0.108 4.945 4.740 0.161 0.000 0.234 225 N C 0.918 176.131 175.510 -0.494 0.000 1.001 225 N CA -0.458 52.477 53.050 -0.192 0.000 0.926 225 N CB 0.964 39.390 38.487 -0.102 0.000 1.130 225 N HN 0.385 nan 8.380 nan 0.000 0.510 226 K N 1.359 121.382 120.400 -0.628 0.000 2.442 226 K HA -0.068 4.349 4.320 0.161 0.000 0.198 226 K C -0.084 176.102 176.600 -0.690 0.000 1.044 226 K CA 0.982 56.582 56.287 -1.145 0.000 0.948 226 K CB 0.263 32.437 32.500 -0.544 0.000 0.762 226 K HN 0.218 nan 8.250 nan 0.000 0.472 227 D N 1.302 121.494 120.400 -0.347 0.000 2.348 227 D HA -0.055 4.681 4.640 0.161 0.000 0.216 227 D C 1.156 177.394 176.300 -0.105 0.000 0.970 227 D CA 0.723 54.628 54.000 -0.158 0.000 0.889 227 D CB 0.204 40.952 40.800 -0.086 0.000 0.912 227 D HN 0.200 nan 8.370 nan 0.000 0.524 228 K N -0.089 120.213 120.400 -0.163 0.000 2.426 228 K HA 0.053 4.469 4.320 0.161 0.000 0.193 228 K C 1.471 178.181 176.600 0.185 0.000 1.028 228 K CA -0.063 56.228 56.287 0.007 0.000 1.047 228 K CB -0.075 32.443 32.500 0.031 0.000 0.821 228 K HN 0.140 nan 8.250 nan 0.000 0.513 229 F N 1.577 121.544 119.950 0.029 0.000 2.171 229 F HA -0.083 4.541 4.527 0.160 0.000 0.300 229 F C 2.396 178.211 175.800 0.026 0.000 1.090 229 F CA 0.454 58.469 58.000 0.026 0.000 1.293 229 F CB -1.307 37.707 39.000 0.023 0.000 1.013 229 F HN -0.014 nan 8.300 nan 0.000 0.486 230 A N 0.142 123.089 122.820 0.212 0.000 1.877 230 A HA -0.180 4.237 4.320 0.161 0.000 0.216 230 A C 2.391 180.037 177.584 0.104 0.000 1.186 230 A CA 1.474 53.587 52.037 0.127 0.000 0.620 230 A CB -0.498 18.555 19.000 0.088 0.000 0.822 230 A HN 0.103 nan 8.150 nan 0.000 0.443 231 K N -0.217 120.246 120.400 0.105 0.000 2.097 231 K HA -0.025 4.392 4.320 0.161 0.000 0.205 231 K C 2.280 178.938 176.600 0.098 0.000 1.050 231 K CA 1.229 57.571 56.287 0.091 0.000 0.938 231 K CB -0.699 31.853 32.500 0.087 0.000 0.718 231 K HN 0.456 nan 8.250 nan 0.000 0.442 232 A N 1.756 124.650 122.820 0.122 0.000 1.902 232 A HA -0.209 4.208 4.320 0.161 0.000 0.217 232 A C 2.109 179.731 177.584 0.063 0.000 1.181 232 A CA 1.813 53.909 52.037 0.098 0.000 0.623 232 A CB -0.329 18.742 19.000 0.119 0.000 0.818 232 A HN 0.263 nan 8.150 nan 0.000 0.443 233 K N -0.463 119.973 120.400 0.060 0.000 2.057 233 K HA -0.161 4.255 4.320 0.161 0.000 0.207 233 K C 2.113 178.739 176.600 0.044 0.000 1.049 233 K CA 1.468 57.777 56.287 0.037 0.000 0.931 233 K CB -0.157 32.365 32.500 0.036 0.000 0.714 233 K HN 0.710 nan 8.250 nan 0.000 0.440 234 E N 1.053 121.286 120.200 0.055 0.000 2.118 234 E HA -0.194 4.252 4.350 0.161 0.000 0.195 234 E C 1.467 178.103 176.600 0.060 0.000 0.992 234 E CA 1.046 57.478 56.400 0.054 0.000 0.804 234 E CB 0.047 29.782 29.700 0.057 0.000 0.741 234 E HN 0.261 nan 8.360 nan 0.000 0.458 235 L N -1.193 120.071 121.223 0.068 0.000 2.591 235 L HA 0.234 4.671 4.340 0.161 0.000 0.228 235 L C 1.495 178.404 176.870 0.065 0.000 1.133 235 L CA 0.526 55.414 54.840 0.079 0.000 0.880 235 L CB 0.524 42.640 42.059 0.096 0.000 1.033 235 L HN 0.470 nan 8.230 nan 0.000 0.450 236 G N -0.718 108.110 108.800 0.047 0.000 2.551 236 G HA2 -0.138 3.919 3.960 0.161 0.000 0.186 236 G HA3 -0.138 3.919 3.960 0.161 0.000 0.186 236 G C 0.423 175.333 174.900 0.018 0.000 1.002 236 G CA -0.219 44.901 45.100 0.034 0.000 0.723 236 G HN 0.309 nan 8.290 nan 0.000 0.481 237 A N 1.188 124.016 122.820 0.012 0.000 2.546 237 A HA 0.522 4.939 4.320 0.161 0.000 0.243 237 A C 1.655 179.229 177.584 -0.017 0.000 1.063 237 A CA 1.809 53.840 52.037 -0.010 0.000 0.757 237 A CB 0.218 19.202 19.000 -0.027 0.000 0.991 237 A HN 1.351 nan 8.150 nan 0.000 0.503 238 T N -0.087 114.454 114.554 -0.022 0.000 3.051 238 T HA 0.254 4.701 4.350 0.161 0.000 0.255 238 T C 0.346 175.020 174.700 -0.043 0.000 1.085 238 T CA 0.930 63.017 62.100 -0.020 0.000 1.109 238 T CB -0.066 68.798 68.868 -0.007 0.000 0.921 238 T HN 0.710 nan 8.240 nan 0.000 0.488 239 E N -0.750 119.406 120.200 -0.074 0.000 2.366 239 E HA 0.613 5.060 4.350 0.161 0.000 0.278 239 E C -1.785 174.688 176.600 -0.211 0.000 0.923 239 E CA -0.836 55.496 56.400 -0.114 0.000 0.761 239 E CB 2.338 31.988 29.700 -0.082 0.000 1.231 239 E HN 0.160 nan 8.360 nan 0.000 0.443 240 C N 2.988 122.081 119.300 -0.344 0.000 2.397 240 C HA 0.677 5.234 4.460 0.161 0.000 0.325 240 C C -0.617 173.956 174.990 -0.695 0.000 1.201 240 C CA -0.682 57.900 59.018 -0.727 0.000 1.377 240 C CB -0.294 26.695 27.740 -1.251 0.000 2.038 240 C HN 0.660 nan 8.230 nan 0.000 0.457 241 I N 1.228 121.512 120.570 -0.476 0.000 2.608 241 I HA 0.641 4.908 4.170 0.161 0.000 0.295 241 I C -1.003 175.232 176.117 0.197 0.000 1.049 241 I CA -0.357 60.898 61.300 -0.075 0.000 1.063 241 I CB 1.919 39.942 38.000 0.038 0.000 1.248 241 I HN 0.469 nan 8.210 nan 0.000 0.424 242 N N 5.888 124.823 118.700 0.393 0.000 2.446 242 N HA 0.472 5.309 4.740 0.161 0.000 0.265 242 N C -2.174 173.549 175.510 0.355 0.000 0.975 242 N CA -2.530 50.754 53.050 0.390 0.000 0.928 242 N CB 1.960 40.654 38.487 0.344 0.000 1.160 242 N HN 0.357 nan 8.380 nan 0.000 0.495 243 P HA -0.133 nan 4.420 nan 0.000 0.218 243 P C 0.667 178.138 177.300 0.284 0.000 1.146 243 P CA 1.361 64.613 63.100 0.253 0.000 0.813 243 P CB 0.341 32.136 31.700 0.159 0.000 0.778 244 Q N -0.967 118.952 119.800 0.198 0.000 2.364 244 Q HA -0.139 4.298 4.340 0.161 0.000 0.207 244 Q C 1.060 177.119 176.000 0.098 0.000 0.970 244 Q CA 0.883 56.764 55.803 0.131 0.000 0.888 244 Q CB -0.409 28.380 28.738 0.085 0.000 0.951 244 Q HN 0.332 nan 8.270 nan 0.000 0.469 245 D N -0.799 119.655 120.400 0.089 0.000 2.363 245 D HA -0.029 4.708 4.640 0.161 0.000 0.220 245 D C -0.443 175.691 176.300 -0.276 0.000 0.994 245 D CA 0.712 54.632 54.000 -0.132 0.000 0.890 245 D CB 0.198 40.819 40.800 -0.298 0.000 0.906 245 D HN 0.179 nan 8.370 nan 0.000 0.530 246 Y N -0.018 120.303 120.300 0.035 0.000 2.446 246 Y HA 0.314 4.963 4.550 0.164 0.000 0.338 246 Y C 1.549 177.465 175.900 0.026 0.000 1.055 246 Y CA -0.788 57.329 58.100 0.028 0.000 1.101 246 Y CB 1.667 40.144 38.460 0.029 0.000 1.221 246 Y HN -0.409 nan 8.280 nan 0.000 0.460 247 K N 0.735 121.245 120.400 0.183 0.000 2.262 247 K HA 0.078 4.494 4.320 0.161 0.000 0.200 247 K C 0.260 176.925 176.600 0.109 0.000 1.049 247 K CA 0.431 56.784 56.287 0.110 0.000 0.979 247 K CB 0.345 32.888 32.500 0.071 0.000 0.773 247 K HN 0.464 nan 8.250 nan 0.000 0.474 248 K N 1.805 122.289 120.400 0.139 0.000 2.154 248 K HA 0.188 4.605 4.320 0.161 0.000 0.264 248 K C -2.608 174.020 176.600 0.047 0.000 1.008 248 K CA -2.125 54.210 56.287 0.079 0.000 0.937 248 K CB 0.892 33.433 32.500 0.069 0.000 1.002 248 K HN -0.249 nan 8.250 nan 0.000 0.469 249 P HA -0.041 nan 4.420 nan 0.000 0.268 249 P C 0.527 177.805 177.300 -0.036 0.000 1.204 249 P CA -0.022 63.081 63.100 0.006 0.000 0.768 249 P CB 0.463 32.162 31.700 -0.001 0.000 0.842 250 I N 3.099 123.654 120.570 -0.024 0.000 2.264 250 I HA -0.286 3.981 4.170 0.161 0.000 0.248 250 I C 2.115 178.210 176.117 -0.036 0.000 1.111 250 I CA 1.670 62.924 61.300 -0.076 0.000 1.382 250 I CB -0.576 37.445 38.000 0.035 0.000 1.060 250 I HN 0.419 nan 8.210 nan 0.000 0.418 251 Q N 0.273 120.087 119.800 0.023 0.000 2.170 251 Q HA -0.231 4.205 4.340 0.161 0.000 0.203 251 Q C 1.727 177.706 176.000 -0.035 0.000 0.976 251 Q CA 1.837 57.651 55.803 0.018 0.000 0.858 251 Q CB -0.809 27.922 28.738 -0.012 0.000 0.907 251 Q HN 0.624 nan 8.270 nan 0.000 0.433 252 E N 0.835 121.004 120.200 -0.051 0.000 2.072 252 E HA -0.078 4.369 4.350 0.161 0.000 0.190 252 E C 2.334 178.890 176.600 -0.073 0.000 0.982 252 E CA 1.190 57.556 56.400 -0.056 0.000 0.803 252 E CB -0.012 29.663 29.700 -0.041 0.000 0.755 252 E HN 0.144 nan 8.360 nan 0.000 0.453 253 V N 1.847 121.684 119.914 -0.128 0.000 2.287 253 V HA -0.278 3.939 4.120 0.161 0.000 0.248 253 V C 2.384 178.395 176.094 -0.139 0.000 1.053 253 V CA 1.610 63.795 62.300 -0.192 0.000 1.027 253 V CB -0.496 31.019 31.823 -0.514 0.000 0.646 253 V HN 0.235 nan 8.190 nan 0.000 0.447 254 L N -0.613 120.536 121.223 -0.123 0.000 2.046 254 L HA -0.198 4.238 4.340 0.161 0.000 0.208 254 L C 2.614 179.461 176.870 -0.038 0.000 1.077 254 L CA 1.733 56.530 54.840 -0.072 0.000 0.747 254 L CB -0.599 41.443 42.059 -0.029 0.000 0.896 254 L HN 0.277 nan 8.230 nan 0.000 0.432 255 K N 0.017 120.394 120.400 -0.039 0.000 2.097 255 K HA -0.191 4.226 4.320 0.161 0.000 0.206 255 K C 1.899 178.485 176.600 -0.023 0.000 1.049 255 K CA 1.431 57.698 56.287 -0.034 0.000 0.933 255 K CB -0.133 32.332 32.500 -0.058 0.000 0.717 255 K HN 0.382 nan 8.250 nan 0.000 0.442 256 E N 0.246 120.429 120.200 -0.027 0.000 2.347 256 E HA -0.063 4.383 4.350 0.161 0.000 0.196 256 E C 1.640 178.238 176.600 -0.004 0.000 1.008 256 E CA 0.699 57.091 56.400 -0.013 0.000 0.852 256 E CB 0.075 29.769 29.700 -0.010 0.000 0.783 256 E HN 0.277 nan 8.360 nan 0.000 0.505 257 M N -0.351 119.242 119.600 -0.011 0.000 2.509 257 M HA -0.002 4.575 4.480 0.161 0.000 0.250 257 M C 1.035 177.337 176.300 0.002 0.000 1.132 257 M CA 0.857 56.154 55.300 -0.004 0.000 1.080 257 M CB 0.613 33.203 32.600 -0.016 0.000 1.408 257 M HN 0.012 nan 8.290 nan 0.000 0.484 258 T N -4.381 110.177 114.554 0.006 0.000 3.442 258 T HA 0.205 4.652 4.350 0.161 0.000 0.295 258 T C -0.024 174.695 174.700 0.032 0.000 1.007 258 T CA -0.448 61.662 62.100 0.017 0.000 0.962 258 T CB -0.023 68.858 68.868 0.021 0.000 1.187 258 T HN 0.247 nan 8.240 nan 0.000 0.490 259 D N 0.910 121.327 120.400 0.029 0.000 2.723 259 D HA -0.123 4.613 4.640 0.161 0.000 0.236 259 D C 1.272 177.630 176.300 0.096 0.000 1.138 259 D CA 1.998 56.024 54.000 0.044 0.000 0.676 259 D CB -1.492 39.327 40.800 0.031 0.000 1.069 259 D HN 1.229 nan 8.370 nan 0.000 0.430 260 G N -1.832 107.003 108.800 0.058 0.000 2.179 260 G HA2 0.313 4.370 3.960 0.161 0.000 0.220 260 G HA3 0.313 4.370 3.960 0.161 0.000 0.220 260 G C 0.949 175.837 174.900 -0.019 0.000 0.990 260 G CA 0.563 45.675 45.100 0.019 0.000 0.646 260 G HN 1.767 nan 8.290 nan 0.000 0.517 261 G N -1.991 106.842 108.800 0.056 0.000 2.316 261 G HA2 0.529 4.585 3.960 0.161 0.000 0.468 261 G HA3 0.529 4.585 3.960 0.161 0.000 0.468 261 G C -0.074 174.861 174.900 0.058 0.000 1.523 261 G CA 0.222 45.339 45.100 0.029 0.000 0.972 261 G HN 1.871 nan 8.290 nan 0.000 0.667 262 V N -0.749 119.179 119.914 0.025 0.000 3.051 262 V HA 0.507 4.724 4.120 0.161 0.000 0.306 262 V C 1.038 177.093 176.094 -0.065 0.000 1.083 262 V CA 0.674 62.982 62.300 0.014 0.000 1.104 262 V CB 1.405 33.262 31.823 0.057 0.000 1.027 262 V HN 0.682 nan 8.190 nan 0.000 0.483 263 D N 0.872 121.194 120.400 -0.130 0.000 2.149 263 D HA 0.085 4.822 4.640 0.161 0.000 0.201 263 D C -0.010 175.808 176.300 -0.803 0.000 0.972 263 D CA 1.806 55.532 54.000 -0.457 0.000 0.835 263 D CB 0.055 40.578 40.800 -0.461 0.000 0.966 263 D HN 0.588 nan 8.370 nan 0.000 0.476 264 F N 0.069 120.007 119.950 -0.020 0.000 2.557 264 F HA 0.255 4.871 4.527 0.149 0.000 0.316 264 F C -0.048 175.663 175.800 -0.148 0.000 1.141 264 F CA -1.068 56.858 58.000 -0.124 0.000 0.922 264 F CB 1.965 40.934 39.000 -0.052 0.000 1.194 264 F HN -0.339 nan 8.300 nan 0.000 0.443 265 S N 1.892 117.494 115.700 -0.163 0.000 2.536 265 S HA 0.872 5.439 4.470 0.161 0.000 0.298 265 S C -1.294 173.100 174.600 -0.344 0.000 1.083 265 S CA -0.697 57.470 58.200 -0.055 0.000 0.995 265 S CB 1.594 64.825 63.200 0.051 0.000 1.058 265 S HN 0.345 nan 8.310 nan 0.000 0.488 266 F N 0.703 120.787 119.950 0.224 0.000 2.529 266 F HA 0.497 5.135 4.527 0.185 0.000 0.320 266 F C 0.280 176.203 175.800 0.206 0.000 1.118 266 F CA -0.639 57.470 58.000 0.182 0.000 0.915 266 F CB 1.889 40.978 39.000 0.148 0.000 1.161 266 F HN 0.591 nan 8.300 nan 0.000 0.445 267 E N 2.963 123.323 120.200 0.267 0.000 2.109 267 E HA 0.454 4.901 4.350 0.161 0.000 0.278 267 E C -1.087 175.645 176.600 0.220 0.000 0.954 267 E CA -0.242 56.269 56.400 0.185 0.000 0.779 267 E CB 1.748 31.477 29.700 0.048 0.000 1.093 267 E HN 0.514 nan 8.360 nan 0.000 0.401 268 V N 6.879 126.936 119.914 0.238 0.000 2.647 268 V HA 0.257 4.473 4.120 0.161 0.000 0.305 268 V C 0.612 176.812 176.094 0.177 0.000 1.162 268 V CA -0.094 62.321 62.300 0.192 0.000 1.248 268 V CB -0.283 31.646 31.823 0.177 0.000 1.508 268 V HN 0.652 nan 8.190 nan 0.000 0.647 269 I N 0.386 121.058 120.570 0.171 0.000 3.814 269 I HA 0.554 4.820 4.170 0.161 0.000 0.264 269 I C 1.579 177.798 176.117 0.170 0.000 1.145 269 I CA 0.657 62.058 61.300 0.168 0.000 1.375 269 I CB 0.847 38.950 38.000 0.171 0.000 1.638 269 I HN 0.468 nan 8.210 nan 0.000 0.432 270 G N 2.393 111.270 108.800 0.129 0.000 2.186 270 G HA2 -0.114 3.943 3.960 0.161 0.000 0.130 270 G HA3 -0.114 3.943 3.960 0.161 0.000 0.130 270 G C -0.180 174.745 174.900 0.043 0.000 1.031 270 G CA -0.631 44.524 45.100 0.091 0.000 0.697 270 G HN 0.213 nan 8.290 nan 0.000 0.494 271 R N -0.584 119.946 120.500 0.051 0.000 2.670 271 R HA 0.654 5.090 4.340 0.161 0.000 0.289 271 R C 1.484 177.797 176.300 0.021 0.000 0.965 271 R CA -0.974 55.146 56.100 0.034 0.000 0.899 271 R CB 1.341 31.673 30.300 0.053 0.000 1.173 271 R HN 0.068 nan 8.270 nan 0.000 0.456 272 L N 1.341 122.573 121.223 0.015 0.000 2.083 272 L HA -0.218 4.219 4.340 0.161 0.000 0.209 272 L C 1.734 178.608 176.870 0.008 0.000 1.083 272 L CA 1.443 56.294 54.840 0.018 0.000 0.752 272 L CB -0.453 41.616 42.059 0.016 0.000 0.899 272 L HN 0.753 nan 8.230 nan 0.000 0.433 273 D N -0.681 119.723 120.400 0.007 0.000 2.117 273 D HA -0.193 4.543 4.640 0.161 0.000 0.197 273 D C 1.918 178.195 176.300 -0.039 0.000 0.987 273 D CA 1.942 55.940 54.000 -0.003 0.000 0.829 273 D CB -0.852 39.959 40.800 0.019 0.000 0.961 273 D HN 0.356 nan 8.370 nan 0.000 0.460 274 T N -2.117 112.413 114.554 -0.040 0.000 2.985 274 T HA 0.037 4.484 4.350 0.161 0.000 0.266 274 T C 2.172 176.695 174.700 -0.295 0.000 1.076 274 T CA 0.590 62.597 62.100 -0.155 0.000 1.135 274 T CB -0.402 68.462 68.868 -0.008 0.000 0.890 274 T HN 0.066 nan 8.240 nan 0.000 0.480 275 M N -0.043 119.488 119.600 -0.115 0.000 2.175 275 M HA 0.107 4.684 4.480 0.161 0.000 0.264 275 M C 2.395 178.648 176.300 -0.079 0.000 1.063 275 M CA 1.452 56.727 55.300 -0.042 0.000 1.119 275 M CB -0.388 32.266 32.600 0.090 0.000 1.377 275 M HN 0.246 nan 8.290 nan 0.000 0.415 276 M N 0.554 120.098 119.600 -0.093 0.000 2.099 276 M HA -0.013 4.564 4.480 0.161 0.000 0.262 276 M C 2.175 178.345 176.300 -0.216 0.000 1.067 276 M CA 2.007 57.223 55.300 -0.139 0.000 1.124 276 M CB -0.624 31.928 32.600 -0.081 0.000 1.353 276 M HN 0.183 nan 8.290 nan 0.000 0.410 277 A N -1.284 121.397 122.820 -0.232 0.000 1.902 277 A HA -0.167 4.249 4.320 0.161 0.000 0.217 277 A C 2.361 179.735 177.584 -0.350 0.000 1.181 277 A CA 2.256 54.156 52.037 -0.229 0.000 0.623 277 A CB -1.428 17.480 19.000 -0.153 0.000 0.818 277 A HN 0.590 nan 8.150 nan 0.000 0.443 278 S N -0.787 114.513 115.700 -0.667 0.000 2.356 278 S HA -0.157 4.409 4.470 0.161 0.000 0.223 278 S C 1.952 176.389 174.600 -0.272 0.000 1.032 278 S CA 1.600 59.472 58.200 -0.547 0.000 1.005 278 S CB -0.469 62.394 63.200 -0.562 0.000 0.867 278 S HN 0.527 nan 8.310 nan 0.000 0.449 279 L N 1.612 122.629 121.223 -0.343 0.000 2.017 279 L HA 0.084 4.521 4.340 0.161 0.000 0.208 279 L C 2.094 178.753 176.870 -0.352 0.000 1.073 279 L CA 1.754 56.305 54.840 -0.481 0.000 0.745 279 L CB -0.670 40.860 42.059 -0.882 0.000 0.894 279 L HN 0.391 nan 8.230 nan 0.000 0.432 280 L N -0.512 120.539 121.223 -0.286 0.000 2.201 280 L HA -0.209 4.227 4.340 0.161 0.000 0.212 280 L C 2.700 179.486 176.870 -0.140 0.000 1.105 280 L CA 1.091 55.808 54.840 -0.205 0.000 0.775 280 L CB -0.803 41.159 42.059 -0.163 0.000 0.913 280 L HN 0.655 nan 8.230 nan 0.000 0.440 281 C N -1.567 117.678 119.300 -0.090 0.000 2.539 281 C HA 0.134 4.691 4.460 0.161 0.000 0.268 281 C C 1.735 176.703 174.990 -0.036 0.000 1.395 281 C CA -1.440 57.565 59.018 -0.022 0.000 1.757 281 C CB -1.945 25.858 27.740 0.105 0.000 1.851 281 C HN 0.620 nan 8.230 nan 0.000 0.545 282 C N 1.285 120.537 119.300 -0.079 0.000 2.466 282 C HA 0.409 4.965 4.460 0.161 0.000 0.379 282 C C 0.765 175.705 174.990 -0.083 0.000 1.251 282 C CA -0.771 58.200 59.018 -0.078 0.000 2.263 282 C CB -0.522 27.146 27.740 -0.121 0.000 2.511 282 C HN 0.685 nan 8.230 nan 0.000 0.573 283 H N 2.360 121.354 119.070 -0.127 0.000 3.094 283 H HA -0.016 4.633 4.556 0.155 0.000 0.320 283 H C 1.444 176.701 175.328 -0.119 0.000 1.000 283 H CA 1.781 57.761 56.048 -0.113 0.000 1.413 283 H CB 0.771 30.466 29.762 -0.112 0.000 1.405 283 H HN 0.984 nan 8.280 nan 0.000 0.586 284 E N 3.382 123.375 120.200 -0.344 0.000 2.265 284 E HA -0.114 4.333 4.350 0.161 0.000 0.196 284 E C 1.276 177.877 176.600 0.002 0.000 0.996 284 E CA 1.065 57.365 56.400 -0.167 0.000 0.832 284 E CB 0.124 29.694 29.700 -0.216 0.000 0.756 284 E HN 0.548 nan 8.360 nan 0.000 0.491 285 A N 0.678 123.654 122.820 0.260 0.000 2.140 285 A HA 0.142 4.558 4.320 0.161 0.000 0.209 285 A C 1.989 179.611 177.584 0.063 0.000 1.181 285 A CA 0.478 52.613 52.037 0.164 0.000 0.824 285 A CB 0.149 19.260 19.000 0.185 0.000 0.879 285 A HN 0.608 nan 8.150 nan 0.000 0.480 286 C N -2.576 116.761 119.300 0.062 0.000 3.722 286 C HA 0.590 5.147 4.460 0.161 0.000 0.279 286 C C 1.061 175.956 174.990 -0.158 0.000 1.819 286 C CA -0.453 58.508 59.018 -0.094 0.000 1.744 286 C CB -0.776 26.850 27.740 -0.190 0.000 3.247 286 C HN 0.496 nan 8.230 nan 0.000 0.549 287 G N 1.004 109.743 108.800 -0.103 0.000 2.448 287 G HA2 0.554 4.610 3.960 0.161 0.000 0.285 287 G HA3 0.554 4.610 3.960 0.161 0.000 0.285 287 G C -0.706 174.078 174.900 -0.194 0.000 1.176 287 G CA 0.167 45.154 45.100 -0.188 0.000 0.852 287 G HN 0.362 nan 8.290 nan 0.000 0.530 288 T N 0.128 114.530 114.554 -0.254 0.000 2.848 288 T HA 0.545 4.992 4.350 0.161 0.000 0.285 288 T C -0.466 174.172 174.700 -0.104 0.000 0.995 288 T CA -0.360 61.669 62.100 -0.117 0.000 0.970 288 T CB 1.633 70.491 68.868 -0.017 0.000 0.976 288 T HN 0.525 nan 8.240 nan 0.000 0.441 289 S N 2.280 117.955 115.700 -0.042 0.000 2.502 289 S HA 0.704 5.271 4.470 0.161 0.000 0.304 289 S C -0.776 173.872 174.600 0.081 0.000 1.097 289 S CA -0.540 57.631 58.200 -0.048 0.000 1.045 289 S CB 0.722 63.869 63.200 -0.089 0.000 1.019 289 S HN 0.478 nan 8.310 nan 0.000 0.481 290 V N 6.431 126.300 119.914 -0.074 0.000 2.417 290 V HA 0.494 4.711 4.120 0.161 0.000 0.291 290 V C -0.180 175.977 176.094 0.105 0.000 1.024 290 V CA -0.675 61.635 62.300 0.016 0.000 0.861 290 V CB 1.462 33.276 31.823 -0.016 0.000 0.985 290 V HN 0.818 nan 8.190 nan 0.000 0.436 291 I N 4.856 125.476 120.570 0.083 0.000 2.342 291 I HA 0.264 4.531 4.170 0.161 0.000 0.291 291 I C 0.652 176.817 176.117 0.079 0.000 1.010 291 I CA 0.019 61.364 61.300 0.075 0.000 1.308 291 I CB 1.588 39.571 38.000 -0.029 0.000 1.400 291 I HN 0.410 nan 8.210 nan 0.000 0.488 292 V N 4.876 124.863 119.914 0.122 0.000 3.219 292 V HA 0.170 4.387 4.120 0.161 0.000 0.240 292 V C 1.244 177.399 176.094 0.102 0.000 1.222 292 V CA 0.189 62.565 62.300 0.125 0.000 1.181 292 V CB 0.233 32.159 31.823 0.171 0.000 0.941 292 V HN 0.847 nan 8.190 nan 0.000 0.471 293 G N 0.782 109.647 108.800 0.109 0.000 2.491 293 G HA2 0.357 4.413 3.960 0.161 0.000 0.238 293 G HA3 0.357 4.413 3.960 0.161 0.000 0.238 293 G C -0.444 174.501 174.900 0.076 0.000 1.277 293 G CA 0.037 45.204 45.100 0.112 0.000 0.851 293 G HN 0.099 nan 8.290 nan 0.000 0.573 294 V N 5.323 125.296 119.914 0.099 0.000 2.432 294 V HA 0.240 4.457 4.120 0.161 0.000 0.271 294 V C -1.266 174.787 176.094 -0.070 0.000 1.046 294 V CA -1.111 61.204 62.300 0.026 0.000 0.945 294 V CB 1.267 33.139 31.823 0.081 0.000 0.992 294 V HN 0.701 nan 8.190 nan 0.000 0.471 295 P HA 0.341 nan 4.420 nan 0.000 0.276 295 P C -2.825 174.394 177.300 -0.135 0.000 1.252 295 P CA -1.930 61.118 63.100 -0.087 0.000 0.802 295 P CB 0.284 31.951 31.700 -0.055 0.000 1.035 296 P HA 0.119 nan 4.420 nan 0.000 0.271 296 P C -0.255 177.003 177.300 -0.069 0.000 1.216 296 P CA 0.085 63.120 63.100 -0.109 0.000 0.771 296 P CB 0.047 31.705 31.700 -0.069 0.000 0.864 297 A N 3.131 125.915 122.820 -0.059 0.000 2.598 297 A HA 0.097 4.513 4.320 0.161 0.000 0.239 297 A C 1.110 178.679 177.584 -0.026 0.000 1.032 297 A CA 0.945 52.961 52.037 -0.034 0.000 0.760 297 A CB -1.118 17.869 19.000 -0.021 0.000 0.946 297 A HN 0.639 nan 8.150 nan 0.000 0.512 298 S N 0.314 116.001 115.700 -0.022 0.000 3.445 298 S HA -0.196 4.371 4.470 0.161 0.000 0.319 298 S C 0.138 174.727 174.600 -0.017 0.000 1.209 298 S CA 1.739 59.929 58.200 -0.017 0.000 0.934 298 S CB -1.809 61.384 63.200 -0.011 0.000 0.999 298 S HN 0.902 nan 8.310 nan 0.000 0.582 299 Q N 0.602 120.389 119.800 -0.021 0.000 2.274 299 Q HA 0.562 4.999 4.340 0.161 0.000 0.260 299 Q C -0.453 175.539 176.000 -0.015 0.000 0.974 299 Q CA -0.762 55.031 55.803 -0.016 0.000 0.876 299 Q CB 0.921 29.649 28.738 -0.017 0.000 1.297 299 Q HN 0.226 nan 8.270 nan 0.000 0.446 300 N N 1.308 120.004 118.700 -0.006 0.000 2.384 300 N HA 0.505 5.341 4.740 0.161 0.000 0.301 300 N C -1.054 174.466 175.510 0.017 0.000 1.133 300 N CA -0.553 52.497 53.050 0.001 0.000 0.853 300 N CB 1.315 39.803 38.487 0.001 0.000 1.241 300 N HN 0.384 nan 8.380 nan 0.000 0.502 301 L N 0.068 121.314 121.223 0.038 0.000 2.379 301 L HA 0.454 4.891 4.340 0.161 0.000 0.269 301 L C 0.412 177.322 176.870 0.067 0.000 1.084 301 L CA -0.548 54.334 54.840 0.071 0.000 0.802 301 L CB 1.440 43.592 42.059 0.156 0.000 1.175 301 L HN 0.425 nan 8.230 nan 0.000 0.448 302 S N 3.412 119.144 115.700 0.052 0.000 2.498 302 S HA 0.623 5.189 4.470 0.161 0.000 0.324 302 S C -0.686 173.933 174.600 0.032 0.000 1.071 302 S CA -0.660 57.562 58.200 0.036 0.000 1.113 302 S CB 0.157 63.366 63.200 0.015 0.000 0.976 302 S HN 0.414 nan 8.310 nan 0.000 0.462 303 I N 2.669 123.268 120.570 0.048 0.000 2.608 303 I HA 0.621 4.888 4.170 0.161 0.000 0.295 303 I C -0.414 175.704 176.117 0.002 0.000 1.049 303 I CA -0.918 60.390 61.300 0.013 0.000 1.063 303 I CB 1.786 39.805 38.000 0.032 0.000 1.248 303 I HN 0.414 nan 8.210 nan 0.000 0.424 304 N N 6.316 124.996 118.700 -0.033 0.000 2.430 304 N HA 0.326 5.163 4.740 0.161 0.000 0.265 304 N C -1.889 173.603 175.510 -0.030 0.000 1.100 304 N CA -1.986 51.047 53.050 -0.029 0.000 0.961 304 N CB 1.476 39.937 38.487 -0.044 0.000 1.075 304 N HN 0.461 nan 8.380 nan 0.000 0.478 305 P HA -0.087 nan 4.420 nan 0.000 0.221 305 P C 1.541 178.828 177.300 -0.021 0.000 1.145 305 P CA 0.899 63.999 63.100 -0.001 0.000 0.795 305 P CB 0.226 31.931 31.700 0.008 0.000 0.775 306 M N -1.437 118.144 119.600 -0.032 0.000 2.279 306 M HA -0.088 4.489 4.480 0.161 0.000 0.264 306 M C 1.894 178.158 176.300 -0.061 0.000 1.062 306 M CA 1.317 56.593 55.300 -0.040 0.000 1.099 306 M CB -1.408 31.167 32.600 -0.041 0.000 1.394 306 M HN 0.062 nan 8.290 nan 0.000 0.426 307 L N -0.820 120.353 121.223 -0.083 0.000 2.131 307 L HA -0.212 4.225 4.340 0.161 0.000 0.210 307 L C 2.178 178.979 176.870 -0.116 0.000 1.092 307 L CA 0.893 55.657 54.840 -0.127 0.000 0.759 307 L CB -0.493 41.452 42.059 -0.189 0.000 0.903 307 L HN 0.291 nan 8.230 nan 0.000 0.435 308 L N -1.671 119.509 121.223 -0.072 0.000 2.253 308 L HA -0.082 4.354 4.340 0.161 0.000 0.205 308 L C 2.340 179.196 176.870 -0.024 0.000 1.078 308 L CA 0.079 54.897 54.840 -0.036 0.000 0.805 308 L CB -0.308 41.762 42.059 0.018 0.000 0.963 308 L HN 0.150 nan 8.230 nan 0.000 0.459 309 L N 0.675 121.885 121.223 -0.022 0.000 2.129 309 L HA -0.204 4.232 4.340 0.161 0.000 0.212 309 L C 2.608 179.466 176.870 -0.020 0.000 1.087 309 L CA 2.307 57.137 54.840 -0.016 0.000 0.757 309 L CB -0.650 41.400 42.059 -0.016 0.000 0.896 309 L HN 0.421 nan 8.230 nan 0.000 0.434 310 T N -4.253 110.283 114.554 -0.031 0.000 3.035 310 T HA 0.219 4.665 4.350 0.161 0.000 0.268 310 T C 1.398 176.088 174.700 -0.017 0.000 1.109 310 T CA 0.650 62.734 62.100 -0.027 0.000 1.119 310 T CB -0.076 68.766 68.868 -0.043 0.000 0.900 310 T HN 0.525 nan 8.240 nan 0.000 0.503 311 G N 0.574 109.362 108.800 -0.020 0.000 2.507 311 G HA2 -0.061 3.995 3.960 0.161 0.000 0.205 311 G HA3 -0.061 3.995 3.960 0.161 0.000 0.205 311 G C 0.073 174.959 174.900 -0.024 0.000 0.996 311 G CA -0.795 44.296 45.100 -0.015 0.000 0.776 311 G HN 0.509 nan 8.290 nan 0.000 0.532 312 R N 0.415 120.893 120.500 -0.037 0.000 2.615 312 R HA 0.591 5.028 4.340 0.161 0.000 0.270 312 R C -0.528 175.764 176.300 -0.012 0.000 1.081 312 R CA 0.304 56.374 56.100 -0.051 0.000 1.154 312 R CB 0.707 30.945 30.300 -0.102 0.000 1.063 312 R HN 0.103 nan 8.270 nan 0.000 0.519 313 T N 1.485 116.039 114.554 -0.000 0.000 2.809 313 T HA 0.208 4.655 4.350 0.161 0.000 0.284 313 T C -1.510 173.270 174.700 0.135 0.000 0.992 313 T CA -0.523 61.612 62.100 0.058 0.000 0.957 313 T CB 0.787 69.677 68.868 0.037 0.000 0.942 313 T HN 0.391 nan 8.240 nan 0.000 0.439 314 W N 6.155 127.424 121.300 -0.052 0.000 2.471 314 W HA 0.613 5.250 4.660 -0.037 0.000 0.318 314 W C -0.586 175.904 176.519 -0.049 0.000 1.034 314 W CA -1.643 55.667 57.345 -0.059 0.000 1.224 314 W CB 0.791 30.216 29.460 -0.059 0.000 1.335 314 W HN 0.661 nan 8.180 nan 0.000 0.452 315 K N 4.104 124.563 120.400 0.098 0.000 2.495 315 K HA 0.939 5.355 4.320 0.161 0.000 0.268 315 K C -0.644 175.888 176.600 -0.114 0.000 1.008 315 K CA -1.058 55.190 56.287 -0.065 0.000 0.882 315 K CB 1.859 34.356 32.500 -0.005 0.000 1.443 315 K HN 0.525 nan 8.250 nan 0.000 0.447 316 G N -0.521 108.198 108.800 -0.135 0.000 2.680 316 G HA2 0.819 4.876 3.960 0.161 0.000 0.290 316 G HA3 0.819 4.876 3.960 0.161 0.000 0.290 316 G C -1.686 173.175 174.900 -0.066 0.000 1.355 316 G CA -0.659 44.377 45.100 -0.108 0.000 0.903 316 G HN 0.818 nan 8.290 nan 0.000 0.474 317 A N -1.024 121.782 122.820 -0.023 0.000 2.597 317 A HA 0.785 5.201 4.320 0.161 0.000 0.292 317 A C -0.670 176.960 177.584 0.076 0.000 1.057 317 A CA 0.006 52.049 52.037 0.010 0.000 0.674 317 A CB 1.059 20.081 19.000 0.037 0.000 1.278 317 A HN 2.202 nan 8.150 nan 0.000 0.416 318 V N -1.226 118.768 119.914 0.133 0.000 2.850 318 V HA 0.734 4.951 4.120 0.161 0.000 0.315 318 V C 0.639 176.952 176.094 0.365 0.000 1.064 318 V CA -0.059 62.405 62.300 0.274 0.000 0.979 318 V CB 0.761 32.803 31.823 0.365 0.000 1.039 318 V HN 1.503 nan 8.190 nan 0.000 0.452 319 Y N 2.001 122.525 120.300 0.373 0.000 3.978 319 Y HA -0.266 4.379 4.550 0.158 0.000 0.219 319 Y C 1.693 177.753 175.900 0.268 0.000 1.153 319 Y CA 0.823 59.105 58.100 0.303 0.000 1.718 319 Y CB -0.990 37.507 38.460 0.062 0.000 1.541 319 Y HN 1.749 nan 8.280 nan 0.000 0.640 320 G N -0.548 108.457 108.800 0.342 0.000 2.203 320 G HA2 -0.088 3.968 3.960 0.161 0.000 0.263 320 G HA3 -0.088 3.968 3.960 0.161 0.000 0.263 320 G C 1.205 176.081 174.900 -0.039 0.000 1.012 320 G CA 1.077 46.274 45.100 0.162 0.000 0.749 320 G HN 1.899 nan 8.290 nan 0.000 0.512 321 G N -2.028 106.798 108.800 0.043 0.000 2.179 321 G HA2 -0.256 3.801 3.960 0.161 0.000 0.260 321 G HA3 -0.256 3.801 3.960 0.161 0.000 0.260 321 G C 0.445 175.290 174.900 -0.091 0.000 0.977 321 G CA 0.439 45.506 45.100 -0.055 0.000 0.641 321 G HN 1.202 nan 8.290 nan 0.000 0.533 322 F N 1.716 121.666 119.950 0.001 0.000 2.495 322 F HA 0.370 4.998 4.527 0.168 0.000 0.365 322 F C 1.346 177.057 175.800 -0.148 0.000 1.090 322 F CA -0.033 57.915 58.000 -0.086 0.000 1.235 322 F CB 0.703 39.606 39.000 -0.162 0.000 1.119 322 F HN -0.128 nan 8.300 nan 0.000 0.562 323 K N 2.466 122.923 120.400 0.095 0.000 2.402 323 K HA 0.019 4.436 4.320 0.161 0.000 0.285 323 K C 1.167 177.715 176.600 -0.086 0.000 1.054 323 K CA 0.078 56.364 56.287 -0.001 0.000 1.001 323 K CB 0.806 33.312 32.500 0.010 0.000 0.946 323 K HN 0.812 nan 8.250 nan 0.000 0.473 324 S N 3.618 119.195 115.700 -0.206 0.000 2.353 324 S HA -0.267 4.299 4.470 0.161 0.000 0.222 324 S C 1.902 176.362 174.600 -0.232 0.000 1.035 324 S CA 1.247 59.220 58.200 -0.378 0.000 1.025 324 S CB -0.107 62.870 63.200 -0.372 0.000 0.902 324 S HN 0.674 nan 8.310 nan 0.000 0.440 325 K N 1.070 121.393 120.400 -0.129 0.000 2.103 325 K HA -0.020 4.396 4.320 0.161 0.000 0.204 325 K C 2.223 178.779 176.600 -0.072 0.000 1.052 325 K CA 1.373 57.609 56.287 -0.086 0.000 0.945 325 K CB -0.102 32.365 32.500 -0.055 0.000 0.722 325 K HN 0.582 nan 8.250 nan 0.000 0.443 326 E N -1.092 119.073 120.200 -0.059 0.000 2.170 326 E HA -0.045 4.401 4.350 0.161 0.000 0.191 326 E C 1.870 178.445 176.600 -0.042 0.000 0.981 326 E CA 0.789 57.169 56.400 -0.034 0.000 0.830 326 E CB 0.156 29.852 29.700 -0.008 0.000 0.775 326 E HN 0.473 nan 8.360 nan 0.000 0.470 327 G N 1.008 109.766 108.800 -0.070 0.000 2.396 327 G HA2 -0.169 3.888 3.960 0.161 0.000 0.214 327 G HA3 -0.169 3.888 3.960 0.161 0.000 0.214 327 G C 1.501 176.236 174.900 -0.275 0.000 1.166 327 G CA 0.159 45.187 45.100 -0.121 0.000 0.793 327 G HN 0.029 nan 8.290 nan 0.000 0.533 328 I N 1.873 122.281 120.570 -0.271 0.000 2.163 328 I HA -0.038 4.228 4.170 0.161 0.000 0.243 328 I C -0.221 175.820 176.117 -0.127 0.000 1.085 328 I CA 0.965 62.128 61.300 -0.227 0.000 1.347 328 I CB -0.732 37.163 38.000 -0.175 0.000 1.044 328 I HN 0.110 nan 8.210 nan 0.000 0.408 329 P HA -0.143 nan 4.420 nan 0.000 0.218 329 P C 1.489 178.772 177.300 -0.030 0.000 1.149 329 P CA 1.449 64.519 63.100 -0.049 0.000 0.817 329 P CB -0.010 31.667 31.700 -0.037 0.000 0.785 330 K N -0.618 119.762 120.400 -0.033 0.000 2.097 330 K HA -0.041 4.376 4.320 0.161 0.000 0.205 330 K C 2.002 178.622 176.600 0.033 0.000 1.050 330 K CA 1.057 57.348 56.287 0.006 0.000 0.938 330 K CB -0.630 31.884 32.500 0.023 0.000 0.718 330 K HN 0.166 nan 8.250 nan 0.000 0.442 331 L N 0.580 121.798 121.223 -0.007 0.000 2.093 331 L HA -0.166 4.270 4.340 0.161 0.000 0.208 331 L C 2.303 179.270 176.870 0.162 0.000 1.085 331 L CA 0.766 55.669 54.840 0.104 0.000 0.755 331 L CB -0.386 41.666 42.059 -0.011 0.000 0.904 331 L HN -0.016 nan 8.230 nan 0.000 0.435 332 V N 0.065 120.006 119.914 0.045 0.000 2.343 332 V HA -0.274 3.942 4.120 0.161 0.000 0.247 332 V C 2.741 178.863 176.094 0.046 0.000 1.051 332 V CA 1.771 64.079 62.300 0.013 0.000 1.036 332 V CB -0.792 31.007 31.823 -0.039 0.000 0.654 332 V HN 0.476 nan 8.190 nan 0.000 0.451 333 A N -0.166 122.672 122.820 0.029 0.000 1.933 333 A HA -0.242 4.174 4.320 0.161 0.000 0.218 333 A C 1.977 179.562 177.584 0.001 0.000 1.175 333 A CA 1.973 54.019 52.037 0.017 0.000 0.628 333 A CB -0.570 18.439 19.000 0.014 0.000 0.814 333 A HN 0.538 nan 8.150 nan 0.000 0.444 334 D N -1.110 119.311 120.400 0.036 0.000 2.144 334 D HA -0.122 4.615 4.640 0.161 0.000 0.199 334 D C 1.590 177.745 176.300 -0.241 0.000 0.984 334 D CA 1.176 55.184 54.000 0.013 0.000 0.834 334 D CB -0.436 40.498 40.800 0.224 0.000 0.955 334 D HN 0.512 nan 8.370 nan 0.000 0.465 335 F N 1.119 120.727 119.950 -0.570 0.000 2.102 335 F HA -0.192 4.432 4.527 0.160 0.000 0.298 335 F C 2.132 177.651 175.800 -0.469 0.000 1.105 335 F CA 1.185 58.640 58.000 -0.909 0.000 1.239 335 F CB -0.077 38.462 39.000 -0.768 0.000 0.991 335 F HN -0.195 nan 8.300 nan 0.000 0.474 336 M N 0.420 119.946 119.600 -0.123 0.000 2.279 336 M HA -0.053 4.523 4.480 0.161 0.000 0.264 336 M C 2.235 178.405 176.300 -0.217 0.000 1.062 336 M CA 1.371 56.587 55.300 -0.140 0.000 1.099 336 M CB -1.943 30.654 32.600 -0.006 0.000 1.394 336 M HN 0.333 nan 8.290 nan 0.000 0.426 337 A N -0.154 122.547 122.820 -0.198 0.000 2.238 337 A HA 0.018 4.435 4.320 0.161 0.000 0.208 337 A C 0.982 178.440 177.584 -0.209 0.000 1.177 337 A CA 0.261 52.204 52.037 -0.158 0.000 0.804 337 A CB -0.448 18.497 19.000 -0.090 0.000 0.823 337 A HN 0.581 nan 8.150 nan 0.000 0.482 338 K N -1.887 118.299 120.400 -0.357 0.000 3.230 338 K HA -0.216 4.201 4.320 0.161 0.000 0.285 338 K C 0.633 177.074 176.600 -0.265 0.000 1.196 338 K CA 1.036 57.096 56.287 -0.378 0.000 0.838 338 K CB -1.221 31.123 32.500 -0.260 0.000 1.262 338 K HN 0.326 nan 8.250 nan 0.000 0.492 339 K N 0.317 120.572 120.400 -0.241 0.000 2.148 339 K HA -0.004 4.412 4.320 0.161 0.000 0.204 339 K C 0.714 177.360 176.600 0.076 0.000 1.050 339 K CA 1.652 57.919 56.287 -0.034 0.000 0.942 339 K CB -0.003 32.552 32.500 0.091 0.000 0.724 339 K HN 0.470 nan 8.250 nan 0.000 0.446 340 F N -4.015 115.869 119.950 -0.110 0.000 2.686 340 F HA 0.606 5.232 4.527 0.164 0.000 0.311 340 F C -0.546 175.153 175.800 -0.168 0.000 1.128 340 F CA -1.389 56.553 58.000 -0.097 0.000 0.946 340 F CB 1.282 40.236 39.000 -0.077 0.000 1.336 340 F HN -0.339 nan 8.300 nan 0.000 0.457 341 S N 0.658 116.418 115.700 0.100 0.000 2.600 341 S HA 0.706 5.272 4.470 0.161 0.000 0.300 341 S C -0.330 174.396 174.600 0.209 0.000 1.087 341 S CA -0.758 57.461 58.200 0.031 0.000 0.965 341 S CB 1.600 64.792 63.200 -0.013 0.000 1.089 341 S HN 0.820 nan 8.310 nan 0.000 0.496 342 L N 2.024 123.385 121.223 0.231 0.000 2.766 342 L HA 0.281 4.718 4.340 0.161 0.000 0.242 342 L C 1.044 177.980 176.870 0.111 0.000 1.136 342 L CA -0.061 54.872 54.840 0.155 0.000 0.933 342 L CB -0.015 42.103 42.059 0.098 0.000 1.241 342 L HN 0.546 nan 8.230 nan 0.000 0.522 343 D N 1.628 122.089 120.400 0.100 0.000 2.133 343 D HA -0.223 4.513 4.640 0.161 0.000 0.195 343 D C 2.218 178.550 176.300 0.053 0.000 0.997 343 D CA 1.733 55.770 54.000 0.062 0.000 0.840 343 D CB 0.108 40.932 40.800 0.040 0.000 0.947 343 D HN 0.325 nan 8.370 nan 0.000 0.452 344 A N 0.326 123.185 122.820 0.065 0.000 2.019 344 A HA -0.114 4.302 4.320 0.161 0.000 0.219 344 A C 2.339 179.965 177.584 0.070 0.000 1.164 344 A CA 0.883 52.958 52.037 0.063 0.000 0.644 344 A CB -0.591 18.455 19.000 0.077 0.000 0.805 344 A HN 0.251 nan 8.150 nan 0.000 0.449 345 L N -0.850 120.425 121.223 0.086 0.000 2.270 345 L HA 0.151 4.588 4.340 0.161 0.000 0.210 345 L C 0.235 177.147 176.870 0.070 0.000 1.104 345 L CA 0.212 55.106 54.840 0.090 0.000 0.804 345 L CB -0.210 41.921 42.059 0.120 0.000 0.937 345 L HN 0.235 nan 8.230 nan 0.000 0.450 346 I N 0.727 121.328 120.570 0.053 0.000 2.269 346 I HA 0.013 4.279 4.170 0.161 0.000 0.293 346 I C 1.362 177.487 176.117 0.012 0.000 1.106 346 I CA -0.088 61.235 61.300 0.038 0.000 1.248 346 I CB 1.080 39.097 38.000 0.029 0.000 1.444 346 I HN 0.107 nan 8.210 nan 0.000 0.497 347 T N 0.604 115.175 114.554 0.028 0.000 3.051 347 T HA 0.136 4.583 4.350 0.161 0.000 0.255 347 T C 0.468 174.956 174.700 -0.353 0.000 1.085 347 T CA 0.540 62.591 62.100 -0.082 0.000 1.109 347 T CB -0.033 68.860 68.868 0.042 0.000 0.921 347 T HN 0.492 nan 8.240 nan 0.000 0.488 348 H N -0.806 118.253 119.070 -0.018 0.000 2.930 348 H HA 0.738 5.390 4.556 0.161 0.000 0.371 348 H C -1.499 173.811 175.328 -0.029 0.000 1.169 348 H CA -0.767 55.266 56.048 -0.026 0.000 1.157 348 H CB 2.311 32.050 29.762 -0.039 0.000 1.789 348 H HN 0.036 nan 8.280 nan 0.000 0.547 349 V N 3.526 123.486 119.914 0.077 0.000 2.638 349 V HA 0.507 4.724 4.120 0.161 0.000 0.306 349 V C -0.801 175.303 176.094 0.017 0.000 1.052 349 V CA -0.597 61.722 62.300 0.031 0.000 0.885 349 V CB 1.865 33.694 31.823 0.010 0.000 0.999 349 V HN 0.498 nan 8.190 nan 0.000 0.424 350 L N 5.430 126.646 121.223 -0.011 0.000 2.465 350 L HA 0.607 5.044 4.340 0.161 0.000 0.257 350 L C -2.669 174.160 176.870 -0.067 0.000 0.988 350 L CA -1.804 53.013 54.840 -0.038 0.000 0.827 350 L CB 3.604 45.628 42.059 -0.057 0.000 1.397 350 L HN 0.403 nan 8.230 nan 0.000 0.410 351 P HA 0.032 nan 4.420 nan 0.000 0.274 351 P C 0.571 177.780 177.300 -0.153 0.000 1.231 351 P CA -0.287 62.756 63.100 -0.095 0.000 0.790 351 P CB 0.749 32.409 31.700 -0.068 0.000 0.951 352 F N 2.775 122.466 119.950 -0.432 0.000 2.147 352 F HA -0.252 4.372 4.527 0.160 0.000 0.301 352 F C 1.647 177.231 175.800 -0.361 0.000 1.084 352 F CA 2.000 59.650 58.000 -0.583 0.000 1.268 352 F CB -0.746 37.611 39.000 -1.072 0.000 1.009 352 F HN 0.269 nan 8.300 nan 0.000 0.486 353 E N 0.281 120.232 120.200 -0.415 0.000 2.267 353 E HA -0.157 4.290 4.350 0.161 0.000 0.197 353 E C 1.298 177.684 176.600 -0.356 0.000 0.998 353 E CA 1.203 57.346 56.400 -0.427 0.000 0.830 353 E CB -0.293 29.291 29.700 -0.194 0.000 0.751 353 E HN 0.407 nan 8.360 nan 0.000 0.491 354 K N 0.396 120.626 120.400 -0.282 0.000 2.684 354 K HA 0.197 4.613 4.320 0.161 0.000 0.215 354 K C 1.281 177.750 176.600 -0.217 0.000 1.073 354 K CA -0.147 56.019 56.287 -0.202 0.000 1.197 354 K CB 0.105 32.527 32.500 -0.130 0.000 0.955 354 K HN 0.173 nan 8.250 nan 0.000 0.473 355 I N 1.077 121.440 120.570 -0.346 0.000 2.248 355 I HA -0.372 3.895 4.170 0.161 0.000 0.248 355 I C 1.418 177.486 176.117 -0.082 0.000 1.107 355 I CA 1.502 62.604 61.300 -0.331 0.000 1.373 355 I CB 0.130 37.724 38.000 -0.677 0.000 1.055 355 I HN 0.320 nan 8.210 nan 0.000 0.418 356 N N 0.880 119.542 118.700 -0.065 0.000 2.166 356 N HA -0.208 4.629 4.740 0.161 0.000 0.186 356 N C 1.665 177.200 175.510 0.043 0.000 1.019 356 N CA 1.444 54.526 53.050 0.053 0.000 0.856 356 N CB -0.273 38.224 38.487 0.017 0.000 0.993 356 N HN 0.550 nan 8.380 nan 0.000 0.426 357 E N 0.041 120.225 120.200 -0.027 0.000 2.150 357 E HA -0.075 4.371 4.350 0.161 0.000 0.193 357 E C 1.958 178.511 176.600 -0.079 0.000 0.985 357 E CA 0.823 57.195 56.400 -0.048 0.000 0.814 357 E CB -0.158 29.504 29.700 -0.063 0.000 0.752 357 E HN 0.382 nan 8.360 nan 0.000 0.466 358 G N 0.347 109.098 108.800 -0.081 0.000 2.408 358 G HA2 -0.227 3.829 3.960 0.161 0.000 0.217 358 G HA3 -0.227 3.829 3.960 0.161 0.000 0.217 358 G C 1.196 175.951 174.900 -0.242 0.000 1.150 358 G CA 0.296 45.299 45.100 -0.161 0.000 0.776 358 G HN 0.138 nan 8.290 nan 0.000 0.542 359 F N 1.398 121.217 119.950 -0.219 0.000 2.259 359 F HA 0.064 4.687 4.527 0.160 0.000 0.298 359 F C 2.360 177.830 175.800 -0.551 0.000 1.088 359 F CA 1.041 58.838 58.000 -0.338 0.000 1.358 359 F CB 0.019 38.911 39.000 -0.180 0.000 1.040 359 F HN 0.052 nan 8.300 nan 0.000 0.505 360 D N 0.251 120.568 120.400 -0.137 0.000 2.144 360 D HA -0.155 4.582 4.640 0.161 0.000 0.199 360 D C 2.471 178.697 176.300 -0.125 0.000 0.984 360 D CA 1.121 55.071 54.000 -0.082 0.000 0.834 360 D CB -0.481 40.311 40.800 -0.013 0.000 0.955 360 D HN 0.244 nan 8.370 nan 0.000 0.465 361 L N 0.140 121.247 121.223 -0.194 0.000 2.046 361 L HA -0.160 4.276 4.340 0.161 0.000 0.208 361 L C 2.432 179.179 176.870 -0.204 0.000 1.077 361 L CA 0.432 55.128 54.840 -0.240 0.000 0.747 361 L CB -0.307 41.513 42.059 -0.397 0.000 0.896 361 L HN 0.072 nan 8.230 nan 0.000 0.432 362 L N -0.464 120.603 121.223 -0.261 0.000 2.012 362 L HA -0.270 4.167 4.340 0.161 0.000 0.210 362 L C 2.434 179.282 176.870 -0.036 0.000 1.073 362 L CA 1.975 56.694 54.840 -0.201 0.000 0.748 362 L CB -0.639 41.219 42.059 -0.335 0.000 0.891 362 L HN 0.258 nan 8.230 nan 0.000 0.431 363 H N -1.483 117.580 119.070 -0.012 0.000 2.421 363 H HA -0.104 4.548 4.556 0.160 0.000 0.298 363 H C 2.321 177.650 175.328 0.002 0.000 1.087 363 H CA 1.066 57.125 56.048 0.017 0.000 1.330 363 H CB -0.059 29.729 29.762 0.043 0.000 1.388 363 H HN 0.571 nan 8.280 nan 0.000 0.526 364 S N -0.395 115.363 115.700 0.097 0.000 2.481 364 S HA 0.041 4.608 4.470 0.161 0.000 0.231 364 S C 1.998 176.611 174.600 0.021 0.000 0.996 364 S CA 0.627 58.853 58.200 0.044 0.000 0.942 364 S CB 0.091 63.294 63.200 0.006 0.000 0.768 364 S HN 0.687 nan 8.310 nan 0.000 0.520 365 G N 1.318 110.126 108.800 0.013 0.000 2.176 365 G HA2 -0.284 3.773 3.960 0.161 0.000 0.253 365 G HA3 -0.284 3.773 3.960 0.161 0.000 0.253 365 G C 0.763 175.663 174.900 0.001 0.000 0.979 365 G CA 0.496 45.601 45.100 0.008 0.000 0.641 365 G HN 0.567 nan 8.290 nan 0.000 0.530 366 K N 0.425 120.818 120.400 -0.012 0.000 2.305 366 K HA 0.194 4.611 4.320 0.161 0.000 0.199 366 K C 1.506 178.156 176.600 0.083 0.000 1.047 366 K CA 1.019 57.320 56.287 0.023 0.000 0.976 366 K CB 0.131 32.636 32.500 0.007 0.000 0.765 366 K HN 0.623 nan 8.250 nan 0.000 0.474 367 S N -0.609 115.083 115.700 -0.012 0.000 2.638 367 S HA 0.435 5.002 4.470 0.161 0.000 0.298 367 S C 0.714 175.345 174.600 0.051 0.000 1.111 367 S CA -0.974 57.258 58.200 0.052 0.000 1.027 367 S CB 1.519 64.631 63.200 -0.147 0.000 1.064 367 S HN -0.020 nan 8.310 nan 0.000 0.525 368 I N 0.042 120.666 120.570 0.090 0.000 4.518 368 I HA 0.313 4.580 4.170 0.161 0.000 0.231 368 I C 0.546 176.687 176.117 0.040 0.000 1.003 368 I CA -0.380 60.958 61.300 0.062 0.000 1.610 368 I CB 0.064 38.110 38.000 0.076 0.000 1.481 368 I HN 0.384 nan 8.210 nan 0.000 0.462 369 R N 1.513 122.046 120.500 0.056 0.000 2.338 369 R HA 0.431 4.868 4.340 0.161 0.000 0.317 369 R C -1.080 175.245 176.300 0.042 0.000 0.968 369 R CA -0.326 55.791 56.100 0.029 0.000 0.849 369 R CB 1.395 31.717 30.300 0.038 0.000 1.128 369 R HN 0.170 nan 8.270 nan 0.000 0.448 370 T N 2.340 116.888 114.554 -0.011 0.000 2.767 370 T HA 0.358 4.804 4.350 0.161 0.000 0.284 370 T C -0.087 174.606 174.700 -0.011 0.000 0.973 370 T CA -0.382 61.719 62.100 0.000 0.000 0.996 370 T CB 1.501 70.317 68.868 -0.086 0.000 0.927 370 T HN 0.091 nan 8.240 nan 0.000 0.456 371 V N 5.432 125.354 119.914 0.014 0.000 2.435 371 V HA 0.449 4.666 4.120 0.161 0.000 0.290 371 V C -0.127 175.971 176.094 0.008 0.000 1.030 371 V CA -0.811 61.501 62.300 0.019 0.000 0.881 371 V CB 1.368 33.206 31.823 0.024 0.000 0.983 371 V HN 0.708 nan 8.190 nan 0.000 0.445 372 L N 4.826 126.057 121.223 0.015 0.000 2.309 372 L HA 0.617 5.053 4.340 0.161 0.000 0.282 372 L C 0.451 177.298 176.870 -0.038 0.000 1.036 372 L CA -0.345 54.469 54.840 -0.043 0.000 0.806 372 L CB 1.855 43.869 42.059 -0.075 0.000 1.220 372 L HN 0.746 nan 8.230 nan 0.000 0.429 373 T N -1.147 113.357 114.554 -0.084 0.000 2.824 373 T HA 0.638 5.085 4.350 0.161 0.000 0.280 373 T C -0.295 174.324 174.700 -0.135 0.000 0.995 373 T CA -0.560 61.530 62.100 -0.017 0.000 1.009 373 T CB 1.169 70.045 68.868 0.014 0.000 0.955 373 T HN 0.108 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.623 4.527 0.160 0.000 0.279 374 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 374 F CB 0.000 38.899 39.000 -0.168 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574