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 2jhf_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 T N 0.668 115.202 114.554 -0.033 0.000 3.040 2 T HA 0.560 4.929 4.350 0.031 0.000 0.266 2 T C 0.762 175.428 174.700 -0.056 0.000 1.005 2 T CA 0.470 62.534 62.100 -0.060 0.000 0.906 2 T CB 0.212 69.017 68.868 -0.105 0.000 1.082 2 T HN 1.105 nan 8.240 nan 0.000 0.531 3 A N 1.017 123.816 122.820 -0.036 0.000 2.546 3 A HA 0.521 4.860 4.320 0.031 0.000 0.243 3 A C 1.766 179.330 177.584 -0.035 0.000 1.063 3 A CA 0.446 52.464 52.037 -0.032 0.000 0.757 3 A CB -1.083 17.904 19.000 -0.022 0.000 0.991 3 A HN 1.494 nan 8.150 nan 0.000 0.503 4 G N 1.799 110.576 108.800 -0.038 0.000 2.184 4 G HA2 -0.245 3.734 3.960 0.031 0.000 0.264 4 G HA3 -0.245 3.734 3.960 0.031 0.000 0.264 4 G C 0.206 175.083 174.900 -0.038 0.000 0.975 4 G CA 0.943 46.022 45.100 -0.036 0.000 0.642 4 G HN 0.891 nan 8.290 nan 0.000 0.536 5 K N 0.020 120.392 120.400 -0.047 0.000 2.208 5 K HA 0.645 4.984 4.320 0.031 0.000 0.247 5 K C 0.379 176.943 176.600 -0.061 0.000 0.953 5 K CA -1.024 55.234 56.287 -0.048 0.000 0.837 5 K CB 2.692 35.162 32.500 -0.049 0.000 1.131 5 K HN 0.012 nan 8.250 nan 0.000 0.431 6 V N 3.351 123.235 119.914 -0.050 0.000 2.599 6 V HA 0.002 4.141 4.120 0.031 0.000 0.300 6 V C 0.370 176.417 176.094 -0.078 0.000 1.034 6 V CA 0.323 62.592 62.300 -0.052 0.000 1.115 6 V CB -0.071 31.736 31.823 -0.026 0.000 0.934 6 V HN 0.556 nan 8.190 nan 0.000 0.485 7 I N 5.483 125.987 120.570 -0.110 0.000 2.359 7 I HA 0.353 4.542 4.170 0.031 0.000 0.294 7 I C 0.307 176.380 176.117 -0.072 0.000 0.987 7 I CA -0.497 60.705 61.300 -0.163 0.000 1.225 7 I CB 1.231 38.998 38.000 -0.388 0.000 1.366 7 I HN 0.539 nan 8.210 nan 0.000 0.466 8 K N 6.034 126.409 120.400 -0.040 0.000 2.227 8 K HA 0.546 4.885 4.320 0.031 0.000 0.280 8 K C -0.735 175.893 176.600 0.046 0.000 1.041 8 K CA -0.422 55.877 56.287 0.020 0.000 0.905 8 K CB 1.268 33.783 32.500 0.025 0.000 1.068 8 K HN 0.786 nan 8.250 nan 0.000 0.470 9 C N 0.286 119.645 119.300 0.099 0.000 3.336 9 C HA 0.548 5.027 4.460 0.031 0.000 0.339 9 C C -1.445 173.644 174.990 0.165 0.000 1.468 9 C CA -1.376 57.735 59.018 0.155 0.000 1.287 9 C CB 1.301 29.191 27.740 0.250 0.000 1.682 9 C HN 0.507 nan 8.230 nan 0.000 0.451 10 K N 1.099 121.621 120.400 0.203 0.000 2.144 10 K HA 0.827 5.166 4.320 0.031 0.000 0.270 10 K C 0.031 176.812 176.600 0.301 0.000 1.005 10 K CA 0.282 56.715 56.287 0.244 0.000 0.932 10 K CB 1.468 34.142 32.500 0.289 0.000 1.021 10 K HN 1.242 nan 8.250 nan 0.000 0.462 11 A N 0.533 123.526 122.820 0.288 0.000 2.566 11 A HA 0.743 5.082 4.320 0.031 0.000 0.292 11 A C -1.401 176.355 177.584 0.287 0.000 1.112 11 A CA -0.703 51.523 52.037 0.316 0.000 0.707 11 A CB 1.607 20.641 19.000 0.056 0.000 1.302 11 A HN 0.567 nan 8.150 nan 0.000 0.409 12 A N 0.819 123.835 122.820 0.327 0.000 2.294 12 A HA 0.584 4.923 4.320 0.031 0.000 0.316 12 A C -0.479 177.181 177.584 0.126 0.000 1.359 12 A CA -0.303 51.806 52.037 0.120 0.000 0.956 12 A CB -0.316 18.617 19.000 -0.112 0.000 1.155 12 A HN 1.118 nan 8.150 nan 0.000 0.544 13 V N 3.497 123.425 119.914 0.024 0.000 2.439 13 V HA 0.304 4.443 4.120 0.031 0.000 0.282 13 V C -0.180 175.801 176.094 -0.188 0.000 1.039 13 V CA -0.477 61.690 62.300 -0.222 0.000 0.913 13 V CB 1.342 32.838 31.823 -0.545 0.000 0.983 13 V HN 0.757 nan 8.190 nan 0.000 0.460 14 L N 4.668 125.760 121.223 -0.217 0.000 2.277 14 L HA 0.437 4.796 4.340 0.031 0.000 0.284 14 L C -0.039 176.688 176.870 -0.240 0.000 1.028 14 L CA 0.302 55.000 54.840 -0.236 0.000 0.835 14 L CB 0.847 42.760 42.059 -0.244 0.000 1.215 14 L HN 0.739 nan 8.230 nan 0.000 0.425 15 W N 2.537 123.795 121.300 -0.070 0.000 2.737 15 W HA 0.241 4.920 4.660 0.031 0.000 0.262 15 W C 0.688 177.177 176.519 -0.051 0.000 1.282 15 W CA -0.185 57.137 57.345 -0.038 0.000 1.386 15 W CB 0.567 30.007 29.460 -0.033 0.000 1.099 15 W HN 0.483 nan 8.180 nan 0.000 0.621 16 E N 0.045 120.311 120.200 0.110 0.000 2.375 16 E HA 0.108 4.476 4.350 0.031 0.000 0.280 16 E C -0.899 175.669 176.600 -0.052 0.000 0.972 16 E CA -0.596 55.827 56.400 0.038 0.000 0.782 16 E CB 1.306 31.032 29.700 0.043 0.000 1.229 16 E HN -0.129 nan 8.360 nan 0.000 0.439 17 E N 2.155 122.324 120.200 -0.051 0.000 2.418 17 E HA 0.031 4.400 4.350 0.031 0.000 0.261 17 E C -0.452 176.096 176.600 -0.088 0.000 1.070 17 E CA 0.388 56.739 56.400 -0.081 0.000 0.931 17 E CB 0.467 30.136 29.700 -0.051 0.000 0.954 17 E HN 0.478 nan 8.360 nan 0.000 0.439 18 K N 0.113 120.446 120.400 -0.112 0.000 3.230 18 K HA -0.165 4.174 4.320 0.031 0.000 0.285 18 K C -0.582 175.954 176.600 -0.106 0.000 1.196 18 K CA 0.726 56.958 56.287 -0.092 0.000 0.838 18 K CB -0.721 31.749 32.500 -0.050 0.000 1.262 18 K HN 0.278 nan 8.250 nan 0.000 0.492 19 K N -0.016 120.286 120.400 -0.164 0.000 2.395 19 K HA 0.475 4.814 4.320 0.031 0.000 0.247 19 K C -2.613 173.834 176.600 -0.256 0.000 0.973 19 K CA -2.299 53.894 56.287 -0.156 0.000 0.828 19 K CB 1.182 33.622 32.500 -0.100 0.000 1.272 19 K HN -0.252 nan 8.250 nan 0.000 0.439 20 P HA 0.095 nan 4.420 nan 0.000 0.268 20 P C -0.386 176.756 177.300 -0.262 0.000 1.208 20 P CA -0.032 62.949 63.100 -0.199 0.000 0.777 20 P CB 0.184 31.843 31.700 -0.068 0.000 0.875 21 F N -0.077 119.768 119.950 -0.175 0.000 2.553 21 F HA 0.120 4.666 4.527 0.031 0.000 0.356 21 F C 1.537 177.287 175.800 -0.083 0.000 1.142 21 F CA 0.576 58.480 58.000 -0.159 0.000 1.322 21 F CB 0.184 39.036 39.000 -0.246 0.000 1.126 21 F HN 0.105 nan 8.300 nan 0.000 0.599 22 S N 4.293 120.087 115.700 0.155 0.000 2.420 22 S HA 0.446 4.935 4.470 0.031 0.000 0.313 22 S C -0.467 174.196 174.600 0.105 0.000 1.079 22 S CA -0.828 57.464 58.200 0.153 0.000 1.104 22 S CB -0.248 63.139 63.200 0.311 0.000 0.969 22 S HN 0.385 nan 8.310 nan 0.000 0.471 23 I N 6.157 126.748 120.570 0.034 0.000 2.363 23 I HA 0.325 4.513 4.170 0.031 0.000 0.292 23 I C 0.460 176.616 176.117 0.065 0.000 1.075 23 I CA 0.210 61.508 61.300 -0.003 0.000 1.333 23 I CB -0.218 37.708 38.000 -0.124 0.000 1.415 23 I HN 0.798 nan 8.210 nan 0.000 0.502 24 E N 4.506 124.772 120.200 0.109 0.000 2.437 24 E HA 0.367 4.736 4.350 0.031 0.000 0.280 24 E C -1.193 175.485 176.600 0.131 0.000 1.044 24 E CA -0.992 55.483 56.400 0.124 0.000 0.826 24 E CB 1.436 31.232 29.700 0.161 0.000 1.358 24 E HN 0.421 nan 8.360 nan 0.000 0.459 25 E N 1.099 121.372 120.200 0.122 0.000 2.344 25 E HA 0.295 4.663 4.350 0.031 0.000 0.270 25 E C -0.413 176.255 176.600 0.113 0.000 1.021 25 E CA -0.577 55.891 56.400 0.115 0.000 0.887 25 E CB 1.115 30.873 29.700 0.097 0.000 0.997 25 E HN 0.445 nan 8.360 nan 0.000 0.429 26 V N 0.791 120.770 119.914 0.108 0.000 3.074 26 V HA 0.557 4.696 4.120 0.031 0.000 0.314 26 V C -0.711 175.452 176.094 0.116 0.000 1.117 26 V CA -0.956 61.407 62.300 0.105 0.000 1.014 26 V CB 1.887 33.753 31.823 0.073 0.000 1.057 26 V HN 0.703 nan 8.190 nan 0.000 0.438 27 E N 1.211 121.485 120.200 0.122 0.000 2.151 27 E HA 0.626 4.995 4.350 0.031 0.000 0.275 27 E C -1.387 175.291 176.600 0.129 0.000 0.936 27 E CA -0.683 55.776 56.400 0.098 0.000 0.777 27 E CB 2.232 31.974 29.700 0.071 0.000 1.108 27 E HN 0.622 nan 8.360 nan 0.000 0.401 28 V N 2.867 122.831 119.914 0.084 0.000 2.334 28 V HA 0.385 4.523 4.120 0.031 0.000 0.281 28 V C 0.328 176.400 176.094 -0.036 0.000 1.016 28 V CA -0.772 61.557 62.300 0.047 0.000 0.832 28 V CB 1.118 32.999 31.823 0.096 0.000 0.999 28 V HN 0.804 nan 8.190 nan 0.000 0.439 29 A N 8.503 131.283 122.820 -0.066 0.000 2.406 29 A HA 0.608 4.946 4.320 0.031 0.000 0.243 29 A C -2.003 175.540 177.584 -0.068 0.000 1.082 29 A CA -0.891 51.110 52.037 -0.060 0.000 0.786 29 A CB -0.142 18.823 19.000 -0.059 0.000 1.029 29 A HN 0.644 nan 8.150 nan 0.000 0.495 30 P HA 0.250 nan 4.420 nan 0.000 0.274 30 P C -2.736 174.533 177.300 -0.052 0.000 1.237 30 P CA -1.325 61.743 63.100 -0.054 0.000 0.793 30 P CB -0.242 31.430 31.700 -0.048 0.000 0.977 31 P HA 0.175 nan 4.420 nan 0.000 0.276 31 P C -0.075 177.197 177.300 -0.048 0.000 1.230 31 P CA 0.153 63.226 63.100 -0.045 0.000 0.776 31 P CB 0.900 32.578 31.700 -0.036 0.000 0.888 32 K N 1.510 121.882 120.400 -0.047 0.000 2.440 32 K HA 0.513 4.851 4.320 0.031 0.000 0.252 32 K C 0.527 177.091 176.600 -0.060 0.000 1.044 32 K CA -0.762 55.497 56.287 -0.047 0.000 0.962 32 K CB 0.256 32.735 32.500 -0.036 0.000 1.269 32 K HN 0.489 nan 8.250 nan 0.000 0.505 33 A N 1.375 124.154 122.820 -0.068 0.000 2.565 33 A HA -0.039 4.300 4.320 0.031 0.000 0.237 33 A C -0.059 177.476 177.584 -0.081 0.000 1.053 33 A CA 0.354 52.303 52.037 -0.146 0.000 0.755 33 A CB -0.513 18.419 19.000 -0.112 0.000 0.980 33 A HN 0.887 nan 8.150 nan 0.000 0.506 34 H N -0.258 118.796 119.070 -0.026 0.000 2.899 34 H HA -0.127 4.448 4.556 0.031 0.000 0.282 34 H C -0.100 175.209 175.328 -0.032 0.000 1.198 34 H CA 1.573 57.605 56.048 -0.027 0.000 1.140 34 H CB -1.594 28.151 29.762 -0.028 0.000 1.317 34 H HN 0.899 nan 8.280 nan 0.000 0.375 35 E N -0.197 120.010 120.200 0.012 0.000 2.299 35 E HA 0.700 5.069 4.350 0.031 0.000 0.265 35 E C -0.320 176.273 176.600 -0.011 0.000 0.911 35 E CA -1.056 55.342 56.400 -0.003 0.000 0.789 35 E CB 3.037 32.723 29.700 -0.023 0.000 1.246 35 E HN -0.026 nan 8.360 nan 0.000 0.427 36 V N 1.695 121.606 119.914 -0.006 0.000 2.569 36 V HA 0.371 4.510 4.120 0.031 0.000 0.301 36 V C -0.578 175.520 176.094 0.007 0.000 1.044 36 V CA -0.769 61.531 62.300 -0.000 0.000 0.874 36 V CB 1.746 33.572 31.823 0.004 0.000 1.002 36 V HN 0.542 nan 8.190 nan 0.000 0.424 37 R N 4.500 125.009 120.500 0.015 0.000 2.265 37 R HA 0.747 5.105 4.340 0.031 0.000 0.319 37 R C -1.222 175.118 176.300 0.067 0.000 1.006 37 R CA -0.409 55.717 56.100 0.043 0.000 0.880 37 R CB 0.968 31.292 30.300 0.040 0.000 1.077 37 R HN 0.721 nan 8.270 nan 0.000 0.454 38 I N 3.874 124.483 120.570 0.065 0.000 2.436 38 I HA 0.256 4.445 4.170 0.031 0.000 0.289 38 I C -0.215 175.835 176.117 -0.111 0.000 1.010 38 I CA -0.854 60.441 61.300 -0.008 0.000 1.098 38 I CB 1.994 39.970 38.000 -0.040 0.000 1.266 38 I HN 0.462 nan 8.210 nan 0.000 0.434 39 K N 7.264 127.528 120.400 -0.226 0.000 2.338 39 K HA 0.300 4.638 4.320 0.031 0.000 0.290 39 K C -0.318 175.980 176.600 -0.503 0.000 1.069 39 K CA -0.496 55.406 56.287 -0.642 0.000 0.941 39 K CB 0.543 32.767 32.500 -0.460 0.000 1.023 39 K HN 0.516 nan 8.250 nan 0.000 0.477 40 M N 4.048 123.236 119.600 -0.686 0.000 2.238 40 M HA 0.009 4.507 4.480 0.031 0.000 0.347 40 M C 0.824 176.863 176.300 -0.435 0.000 1.173 40 M CA 0.102 55.011 55.300 -0.652 0.000 1.147 40 M CB 1.431 33.318 32.600 -1.189 0.000 1.547 40 M HN 0.485 nan 8.290 nan 0.000 0.455 41 V N 1.414 121.268 119.914 -0.101 0.000 2.911 41 V HA 0.363 4.502 4.120 0.031 0.000 0.237 41 V C 0.414 176.675 176.094 0.277 0.000 1.156 41 V CA 0.743 63.095 62.300 0.087 0.000 1.180 41 V CB 0.776 32.611 31.823 0.020 0.000 0.932 41 V HN 0.919 nan 8.190 nan 0.000 0.483 42 A N -0.964 121.999 122.820 0.239 0.000 2.549 42 A HA 0.749 5.087 4.320 0.031 0.000 0.297 42 A C -0.736 176.978 177.584 0.216 0.000 1.061 42 A CA -0.154 51.996 52.037 0.188 0.000 0.690 42 A CB 2.113 21.159 19.000 0.076 0.000 1.287 42 A HN 0.050 nan 8.150 nan 0.000 0.402 43 T N 0.318 114.981 114.554 0.182 0.000 2.993 43 T HA 0.632 5.001 4.350 0.031 0.000 0.312 43 T C 0.118 174.893 174.700 0.125 0.000 1.115 43 T CA 0.338 62.557 62.100 0.199 0.000 1.027 43 T CB 1.185 70.285 68.868 0.386 0.000 1.116 43 T HN 1.641 nan 8.240 nan 0.000 0.464 44 G N 2.954 111.807 108.800 0.088 0.000 2.448 44 G HA2 0.615 4.594 3.960 0.031 0.000 0.285 44 G HA3 0.615 4.594 3.960 0.031 0.000 0.285 44 G C -0.369 174.572 174.900 0.068 0.000 1.176 44 G CA -0.674 44.450 45.100 0.039 0.000 0.852 44 G HN 0.837 nan 8.290 nan 0.000 0.530 45 I N 1.083 121.634 120.570 -0.031 0.000 2.291 45 I HA 0.185 4.373 4.170 0.031 0.000 0.290 45 I C 0.344 176.394 176.117 -0.113 0.000 1.050 45 I CA -0.361 60.861 61.300 -0.129 0.000 1.245 45 I CB 0.843 38.559 38.000 -0.473 0.000 1.405 45 I HN 0.337 nan 8.210 nan 0.000 0.478 46 C N 6.305 125.598 119.300 -0.011 0.000 2.365 46 C HA 0.374 4.853 4.460 0.031 0.000 0.349 46 C C 2.003 177.005 174.990 0.020 0.000 1.191 46 C CA -0.641 58.391 59.018 0.022 0.000 2.114 46 C CB 1.373 29.171 27.740 0.096 0.000 2.367 46 C HN 0.952 nan 8.230 nan 0.000 0.530 47 R N 2.134 122.607 120.500 -0.044 0.000 2.139 47 R HA -0.078 4.281 4.340 0.031 0.000 0.243 47 R C 2.101 178.207 176.300 -0.324 0.000 1.145 47 R CA 2.470 58.465 56.100 -0.176 0.000 0.976 47 R CB -0.635 29.547 30.300 -0.196 0.000 0.866 47 R HN 0.826 nan 8.270 nan 0.000 0.449 48 S N 0.646 116.276 115.700 -0.117 0.000 2.399 48 S HA -0.105 4.383 4.470 0.031 0.000 0.231 48 S C 1.103 175.780 174.600 0.128 0.000 1.022 48 S CA 1.330 59.513 58.200 -0.027 0.000 0.983 48 S CB -0.253 62.941 63.200 -0.011 0.000 0.803 48 S HN 0.457 nan 8.310 nan 0.000 0.480 49 D N 1.168 121.732 120.400 0.274 0.000 2.144 49 D HA -0.119 4.539 4.640 0.031 0.000 0.200 49 D C 1.602 178.142 176.300 0.399 0.000 0.978 49 D CA 1.096 55.302 54.000 0.344 0.000 0.833 49 D CB -0.402 40.760 40.800 0.604 0.000 0.961 49 D HN 0.379 nan 8.370 nan 0.000 0.470 50 D N 0.017 120.679 120.400 0.438 0.000 2.144 50 D HA -0.178 4.481 4.640 0.031 0.000 0.199 50 D C 1.852 178.285 176.300 0.222 0.000 0.984 50 D CA 1.015 55.242 54.000 0.379 0.000 0.834 50 D CB 0.078 41.059 40.800 0.303 0.000 0.955 50 D HN 0.126 nan 8.370 nan 0.000 0.465 51 H N -0.561 118.592 119.070 0.137 0.000 2.422 51 H HA -0.054 4.523 4.556 0.035 0.000 0.298 51 H C 2.290 177.630 175.328 0.020 0.000 1.098 51 H CA 0.939 57.029 56.048 0.070 0.000 1.315 51 H CB -0.540 29.262 29.762 0.067 0.000 1.382 51 H HN 0.133 nan 8.280 nan 0.000 0.523 52 V N 0.234 120.208 119.914 0.099 0.000 2.343 52 V HA -0.202 3.937 4.120 0.031 0.000 0.247 52 V C 2.693 178.752 176.094 -0.058 0.000 1.051 52 V CA 1.392 63.661 62.300 -0.053 0.000 1.036 52 V CB -0.684 30.976 31.823 -0.271 0.000 0.654 52 V HN 0.207 nan 8.190 nan 0.000 0.451 53 V N 1.036 120.917 119.914 -0.056 0.000 2.343 53 V HA -0.202 3.937 4.120 0.031 0.000 0.247 53 V C 2.511 178.567 176.094 -0.062 0.000 1.051 53 V CA 2.290 64.507 62.300 -0.138 0.000 1.036 53 V CB -0.815 30.880 31.823 -0.214 0.000 0.654 53 V HN 0.753 nan 8.190 nan 0.000 0.451 54 S N -0.260 115.450 115.700 0.016 0.000 2.562 54 S HA 0.235 4.724 4.470 0.031 0.000 0.221 54 S C 1.689 176.296 174.600 0.012 0.000 0.975 54 S CA 0.716 58.933 58.200 0.028 0.000 0.918 54 S CB 0.386 63.635 63.200 0.082 0.000 0.772 54 S HN 1.201 nan 8.310 nan 0.000 0.531 55 G N 0.569 109.372 108.800 0.004 0.000 2.148 55 G HA2 -0.318 3.661 3.960 0.031 0.000 0.254 55 G HA3 -0.318 3.661 3.960 0.031 0.000 0.254 55 G C 0.729 175.622 174.900 -0.012 0.000 0.981 55 G CA 0.668 45.764 45.100 -0.006 0.000 0.670 55 G HN 0.506 nan 8.290 nan 0.000 0.528 56 T N -0.629 113.917 114.554 -0.015 0.000 2.708 56 T HA 0.049 4.418 4.350 0.031 0.000 0.266 56 T C 0.966 175.614 174.700 -0.088 0.000 1.037 56 T CA 1.500 63.539 62.100 -0.101 0.000 1.146 56 T CB 0.045 68.762 68.868 -0.253 0.000 0.865 56 T HN 0.495 nan 8.240 nan 0.000 0.435 57 L N 2.653 123.876 121.223 -0.001 0.000 2.277 57 L HA 0.479 4.838 4.340 0.031 0.000 0.284 57 L C -0.793 176.109 176.870 0.053 0.000 1.028 57 L CA -0.696 54.174 54.840 0.050 0.000 0.835 57 L CB 0.880 43.030 42.059 0.153 0.000 1.215 57 L HN -0.133 nan 8.230 nan 0.000 0.425 58 V N 4.621 124.557 119.914 0.036 0.000 2.488 58 V HA 0.511 4.649 4.120 0.031 0.000 0.277 58 V C 0.487 176.611 176.094 0.050 0.000 1.046 58 V CA 0.033 62.349 62.300 0.025 0.000 0.986 58 V CB 1.000 32.828 31.823 0.008 0.000 0.989 58 V HN 0.890 nan 8.190 nan 0.000 0.475 59 T N 6.293 120.867 114.554 0.033 0.000 2.932 59 T HA 0.483 4.851 4.350 0.031 0.000 0.318 59 T C -2.949 171.717 174.700 -0.057 0.000 1.265 59 T CA -1.380 60.745 62.100 0.042 0.000 1.036 59 T CB 2.204 71.187 68.868 0.193 0.000 1.209 59 T HN 0.391 nan 8.240 nan 0.000 0.484 60 P HA 0.304 nan 4.420 nan 0.000 0.265 60 P C -0.804 176.334 177.300 -0.271 0.000 1.193 60 P CA -0.045 62.834 63.100 -0.368 0.000 0.765 60 P CB 0.326 31.502 31.700 -0.873 0.000 0.823 61 L N 4.634 125.805 121.223 -0.087 0.000 2.332 61 L HA 0.570 4.929 4.340 0.031 0.000 0.269 61 L C -1.824 175.174 176.870 0.213 0.000 1.016 61 L CA -2.373 52.499 54.840 0.054 0.000 0.809 61 L CB 1.022 43.095 42.059 0.024 0.000 1.280 61 L HN 0.265 nan 8.230 nan 0.000 0.447 62 P HA 0.163 nan 4.420 nan 0.000 0.272 62 P C -1.004 176.310 177.300 0.023 0.000 1.223 62 P CA -0.104 63.009 63.100 0.021 0.000 0.784 62 P CB 1.999 33.614 31.700 -0.142 0.000 0.923 63 V N 2.660 122.511 119.914 -0.105 0.000 3.049 63 V HA 0.429 4.568 4.120 0.031 0.000 0.309 63 V C -0.774 175.239 176.094 -0.135 0.000 1.148 63 V CA -1.108 61.165 62.300 -0.045 0.000 0.990 63 V CB 2.232 34.052 31.823 -0.006 0.000 1.039 63 V HN 0.350 nan 8.190 nan 0.000 0.430 64 I N 5.536 126.017 120.570 -0.149 0.000 2.306 64 I HA 0.583 4.771 4.170 0.031 0.000 0.288 64 I C 0.769 176.865 176.117 -0.035 0.000 1.036 64 I CA -0.031 61.174 61.300 -0.158 0.000 1.221 64 I CB 1.263 38.984 38.000 -0.464 0.000 1.385 64 I HN 0.807 nan 8.210 nan 0.000 0.472 65 A N 4.892 127.696 122.820 -0.028 0.000 2.336 65 A HA 0.856 5.195 4.320 0.031 0.000 0.278 65 A C 0.603 177.864 177.584 -0.538 0.000 1.371 65 A CA 0.163 52.052 52.037 -0.248 0.000 0.842 65 A CB -0.066 18.768 19.000 -0.277 0.000 1.363 65 A HN 1.001 nan 8.150 nan 0.000 0.517 66 G N -1.761 106.510 108.800 -0.882 0.000 3.190 66 G HA2 0.231 4.210 3.960 0.031 0.000 0.686 66 G HA3 0.231 4.210 3.960 0.031 0.000 0.686 66 G C -0.268 174.590 174.900 -0.070 0.000 1.033 66 G CA 0.387 44.830 45.100 -1.096 0.000 0.797 66 G HN 2.239 nan 8.290 nan 0.000 0.567 67 H N 0.197 119.207 119.070 -0.100 0.000 3.787 67 H HA 0.299 4.874 4.556 0.032 0.000 0.262 67 H C 0.182 175.553 175.328 0.071 0.000 1.181 67 H CA 0.511 56.559 56.048 0.000 0.000 1.159 67 H CB 0.747 30.449 29.762 -0.099 0.000 1.563 67 H HN 0.622 nan 8.280 nan 0.000 0.699 68 E N 1.518 121.505 120.200 -0.355 0.000 2.183 68 E HA 0.633 5.002 4.350 0.031 0.000 0.250 68 E C -1.159 175.431 176.600 -0.017 0.000 0.901 68 E CA -0.549 55.751 56.400 -0.166 0.000 0.741 68 E CB 0.797 30.337 29.700 -0.268 0.000 1.182 68 E HN 0.500 nan 8.360 nan 0.000 0.425 69 A N 2.631 125.471 122.820 0.033 0.000 2.536 69 A HA 0.919 5.258 4.320 0.031 0.000 0.293 69 A C -1.649 175.958 177.584 0.039 0.000 1.119 69 A CA -0.194 51.877 52.037 0.057 0.000 0.654 69 A CB 1.495 20.538 19.000 0.072 0.000 1.291 69 A HN 0.618 nan 8.150 nan 0.000 0.439 70 A N -1.123 121.717 122.820 0.033 0.000 2.594 70 A HA 0.965 5.304 4.320 0.031 0.000 0.295 70 A C -0.114 177.460 177.584 -0.016 0.000 1.071 70 A CA 0.177 52.219 52.037 0.008 0.000 0.685 70 A CB 1.280 20.285 19.000 0.007 0.000 1.285 70 A HN 2.598 nan 8.150 nan 0.000 0.405 71 G N -0.488 108.290 108.800 -0.037 0.000 2.650 71 G HA2 0.606 4.585 3.960 0.031 0.000 0.310 71 G HA3 0.606 4.585 3.960 0.031 0.000 0.310 71 G C -1.708 173.159 174.900 -0.056 0.000 1.270 71 G CA -0.481 44.575 45.100 -0.073 0.000 0.810 71 G HN 0.836 nan 8.290 nan 0.000 0.493 72 I N 0.647 121.173 120.570 -0.074 0.000 2.498 72 I HA 0.350 4.538 4.170 0.031 0.000 0.290 72 I C -0.111 175.985 176.117 -0.034 0.000 1.032 72 I CA -1.034 60.239 61.300 -0.044 0.000 1.073 72 I CB 2.318 40.296 38.000 -0.037 0.000 1.251 72 I HN 0.156 nan 8.210 nan 0.000 0.426 73 V N 5.886 125.793 119.914 -0.011 0.000 2.529 73 V HA -0.029 4.110 4.120 0.031 0.000 0.292 73 V C 1.313 177.421 176.094 0.024 0.000 1.028 73 V CA 0.307 62.609 62.300 0.004 0.000 1.074 73 V CB 0.773 32.599 31.823 0.005 0.000 0.958 73 V HN 0.861 nan 8.190 nan 0.000 0.481 74 E N 3.544 123.776 120.200 0.054 0.000 2.102 74 E HA -0.002 4.367 4.350 0.031 0.000 0.190 74 E C 0.706 177.332 176.600 0.043 0.000 0.971 74 E CA 1.142 57.593 56.400 0.085 0.000 0.821 74 E CB 0.714 30.530 29.700 0.194 0.000 0.777 74 E HN 0.848 nan 8.360 nan 0.000 0.460 75 S N -0.255 115.462 115.700 0.029 0.000 2.567 75 S HA 0.568 5.056 4.470 0.031 0.000 0.270 75 S C -0.447 174.152 174.600 -0.002 0.000 1.152 75 S CA -0.891 57.313 58.200 0.006 0.000 0.835 75 S CB 1.037 64.233 63.200 -0.006 0.000 1.115 75 S HN 0.256 nan 8.310 nan 0.000 0.459 76 I N -0.728 119.833 120.570 -0.014 0.000 2.689 76 I HA 0.922 5.111 4.170 0.031 0.000 0.299 76 I C 0.339 176.432 176.117 -0.041 0.000 1.059 76 I CA -1.064 60.222 61.300 -0.023 0.000 1.055 76 I CB 1.640 39.627 38.000 -0.021 0.000 1.243 76 I HN 0.861 nan 8.210 nan 0.000 0.425 77 G N 2.677 111.443 108.800 -0.056 0.000 2.562 77 G HA2 0.237 4.215 3.960 0.031 0.000 0.275 77 G HA3 0.237 4.215 3.960 0.031 0.000 0.275 77 G C -0.579 174.244 174.900 -0.128 0.000 1.196 77 G CA -0.567 44.482 45.100 -0.084 0.000 0.908 77 G HN 0.909 nan 8.290 nan 0.000 0.524 78 E N -0.635 119.477 120.200 -0.148 0.000 2.502 78 E HA 0.288 4.657 4.350 0.031 0.000 0.261 78 E C 1.397 177.792 176.600 -0.343 0.000 0.974 78 E CA 1.051 57.344 56.400 -0.178 0.000 0.936 78 E CB -0.006 29.611 29.700 -0.139 0.000 0.926 78 E HN 1.058 nan 8.360 nan 0.000 0.459 79 G N 2.700 111.343 108.800 -0.262 0.000 2.199 79 G HA2 -0.279 3.699 3.960 0.031 0.000 0.254 79 G HA3 -0.279 3.699 3.960 0.031 0.000 0.254 79 G C 0.239 175.056 174.900 -0.137 0.000 0.982 79 G CA 0.092 45.018 45.100 -0.291 0.000 0.632 79 G HN 0.557 nan 8.290 nan 0.000 0.529 80 V N 2.030 121.873 119.914 -0.119 0.000 2.585 80 V HA 0.416 4.555 4.120 0.031 0.000 0.296 80 V C 1.679 177.785 176.094 0.020 0.000 1.035 80 V CA 1.614 63.919 62.300 0.009 0.000 1.084 80 V CB 1.215 33.030 31.823 -0.013 0.000 0.953 80 V HN 0.832 nan 8.190 nan 0.000 0.483 81 T N -1.312 113.269 114.554 0.045 0.000 2.975 81 T HA -0.010 4.358 4.350 0.031 0.000 0.261 81 T C 1.213 175.927 174.700 0.023 0.000 0.984 81 T CA 0.499 62.618 62.100 0.031 0.000 0.911 81 T CB 0.243 69.134 68.868 0.038 0.000 1.127 81 T HN 0.713 nan 8.240 nan 0.000 0.514 82 T N 0.439 115.007 114.554 0.024 0.000 3.023 82 T HA 0.489 4.858 4.350 0.031 0.000 0.253 82 T C 0.481 175.189 174.700 0.013 0.000 1.038 82 T CA 0.347 62.458 62.100 0.017 0.000 0.962 82 T CB -0.078 68.800 68.868 0.017 0.000 1.018 82 T HN 0.628 nan 8.240 nan 0.000 0.521 83 V N -1.930 117.991 119.914 0.011 0.000 3.159 83 V HA 0.815 4.954 4.120 0.031 0.000 0.308 83 V C -1.473 174.623 176.094 0.005 0.000 1.190 83 V CA -1.658 60.647 62.300 0.007 0.000 1.037 83 V CB 2.269 34.095 31.823 0.006 0.000 1.060 83 V HN 0.220 nan 8.190 nan 0.000 0.437 84 R N 0.988 121.490 120.500 0.003 0.000 2.837 84 R HA 0.630 4.989 4.340 0.031 0.000 0.271 84 R C -3.008 173.294 176.300 0.002 0.000 0.993 84 R CA -2.112 53.989 56.100 0.001 0.000 0.931 84 R CB 2.412 32.713 30.300 0.001 0.000 1.206 84 R HN 0.521 nan 8.270 nan 0.000 0.474 85 P HA -0.070 nan 4.420 nan 0.000 0.261 85 P C 0.580 177.883 177.300 0.006 0.000 1.173 85 P CA 1.288 64.392 63.100 0.006 0.000 0.760 85 P CB 0.420 32.124 31.700 0.006 0.000 0.783 86 G N 1.923 110.728 108.800 0.007 0.000 2.217 86 G HA2 -0.197 3.781 3.960 0.031 0.000 0.246 86 G HA3 -0.197 3.781 3.960 0.031 0.000 0.246 86 G C -0.025 174.876 174.900 0.002 0.000 0.990 86 G CA -0.258 44.845 45.100 0.005 0.000 0.627 86 G HN 0.506 nan 8.290 nan 0.000 0.522 87 D N 1.468 121.869 120.400 0.002 0.000 2.382 87 D HA 0.391 5.050 4.640 0.031 0.000 0.245 87 D C 0.821 177.119 176.300 -0.002 0.000 1.120 87 D CA 0.252 54.253 54.000 0.001 0.000 0.890 87 D CB 0.702 41.504 40.800 0.002 0.000 1.201 87 D HN 0.361 nan 8.370 nan 0.000 0.433 88 K N 0.651 121.051 120.400 -0.001 0.000 2.350 88 K HA 0.371 4.710 4.320 0.031 0.000 0.279 88 K C -0.168 176.432 176.600 -0.001 0.000 1.027 88 K CA -0.467 55.818 56.287 -0.003 0.000 0.969 88 K CB 0.928 33.429 32.500 0.002 0.000 0.954 88 K HN 0.261 nan 8.250 nan 0.000 0.474 89 V N 0.039 119.950 119.914 -0.005 0.000 3.049 89 V HA 0.578 4.716 4.120 0.031 0.000 0.309 89 V C -0.769 175.324 176.094 -0.001 0.000 1.148 89 V CA -1.120 61.179 62.300 -0.002 0.000 0.990 89 V CB 1.718 33.538 31.823 -0.005 0.000 1.039 89 V HN 0.613 nan 8.190 nan 0.000 0.430 90 I N 3.398 123.971 120.570 0.006 0.000 2.389 90 I HA 0.516 4.705 4.170 0.031 0.000 0.288 90 I C -2.480 173.638 176.117 0.002 0.000 0.999 90 I CA -2.186 59.121 61.300 0.012 0.000 1.129 90 I CB 2.662 40.679 38.000 0.030 0.000 1.288 90 I HN 0.504 nan 8.210 nan 0.000 0.444 91 P HA 0.151 nan 4.420 nan 0.000 0.269 91 P C -0.978 176.307 177.300 -0.026 0.000 1.209 91 P CA -0.056 63.045 63.100 0.002 0.000 0.776 91 P CB 0.487 32.204 31.700 0.028 0.000 0.876 92 L N 3.875 125.051 121.223 -0.077 0.000 2.301 92 L HA 0.339 4.698 4.340 0.031 0.000 0.278 92 L C 1.344 178.079 176.870 -0.225 0.000 1.022 92 L CA -0.635 54.071 54.840 -0.223 0.000 0.854 92 L CB 0.406 42.330 42.059 -0.224 0.000 1.226 92 L HN 0.400 nan 8.230 nan 0.000 0.429 93 F N 0.224 120.046 119.950 -0.213 0.000 2.451 93 F HA 0.045 4.590 4.527 0.030 0.000 0.299 93 F C 0.767 176.462 175.800 -0.175 0.000 1.101 93 F CA 0.032 57.926 58.000 -0.177 0.000 1.436 93 F CB -0.447 38.470 39.000 -0.138 0.000 1.074 93 F HN 0.234 nan 8.300 nan 0.000 0.553 94 T N 4.264 118.348 114.554 -0.782 0.000 2.770 94 T HA 0.372 4.740 4.350 0.031 0.000 0.297 94 T C -2.473 172.047 174.700 -0.301 0.000 0.997 94 T CA -1.482 60.357 62.100 -0.435 0.000 0.949 94 T CB 1.536 70.131 68.868 -0.456 0.000 0.941 94 T HN -0.114 nan 8.240 nan 0.000 0.457 95 P HA 0.217 nan 4.420 nan 0.000 0.274 95 P C -0.652 176.586 177.300 -0.103 0.000 1.260 95 P CA -0.562 62.456 63.100 -0.136 0.000 0.793 95 P CB 0.589 32.221 31.700 -0.114 0.000 1.048 96 Q N 0.087 119.844 119.800 -0.072 0.000 2.891 96 Q HA 0.230 4.589 4.340 0.031 0.000 0.242 96 Q C 0.605 176.582 176.000 -0.039 0.000 0.959 96 Q CA -0.420 55.359 55.803 -0.039 0.000 0.707 96 Q CB 0.020 28.752 28.738 -0.010 0.000 1.283 96 Q HN 0.643 nan 8.270 nan 0.000 0.480 97 C N 0.941 120.212 119.300 -0.049 0.000 2.432 97 C HA 0.307 4.786 4.460 0.031 0.000 0.280 97 C C 1.710 176.677 174.990 -0.038 0.000 1.353 97 C CA 0.955 59.942 59.018 -0.052 0.000 1.766 97 C CB -1.053 26.649 27.740 -0.064 0.000 1.924 97 C HN 1.060 nan 8.230 nan 0.000 0.509 98 G N 0.703 109.489 108.800 -0.023 0.000 2.212 98 G HA2 -0.323 3.655 3.960 0.031 0.000 0.266 98 G HA3 -0.323 3.655 3.960 0.031 0.000 0.266 98 G C 0.903 175.795 174.900 -0.013 0.000 0.978 98 G CA 0.900 45.993 45.100 -0.012 0.000 0.632 98 G HN 0.647 nan 8.290 nan 0.000 0.537 99 K N -0.447 119.939 120.400 -0.022 0.000 2.391 99 K HA 0.298 4.636 4.320 0.031 0.000 0.197 99 K C 1.715 178.304 176.600 -0.018 0.000 1.087 99 K CA 0.469 56.742 56.287 -0.022 0.000 1.012 99 K CB 0.516 32.995 32.500 -0.034 0.000 0.925 99 K HN 0.697 nan 8.250 nan 0.000 0.547 100 C N -0.214 119.073 119.300 -0.020 0.000 2.480 100 C HA 0.366 4.845 4.460 0.031 0.000 0.358 100 C C 1.744 176.735 174.990 0.002 0.000 1.309 100 C CA -0.849 58.158 59.018 -0.019 0.000 2.465 100 C CB 1.225 28.942 27.740 -0.038 0.000 2.379 100 C HN 0.408 nan 8.230 nan 0.000 0.642 101 R N 0.186 120.690 120.500 0.007 0.000 2.120 101 R HA -0.052 4.306 4.340 0.031 0.000 0.234 101 R C 1.872 178.207 176.300 0.059 0.000 1.123 101 R CA 1.730 57.850 56.100 0.033 0.000 0.975 101 R CB -0.258 30.059 30.300 0.028 0.000 0.866 101 R HN 0.808 nan 8.270 nan 0.000 0.446 102 V N -0.409 119.523 119.914 0.030 0.000 2.307 102 V HA -0.296 3.843 4.120 0.031 0.000 0.245 102 V C 2.395 178.532 176.094 0.071 0.000 1.045 102 V CA 1.584 63.908 62.300 0.040 0.000 1.024 102 V CB -0.431 31.396 31.823 0.007 0.000 0.651 102 V HN 0.493 nan 8.190 nan 0.000 0.449 103 C N -0.013 119.311 119.300 0.042 0.000 2.411 103 C HA -0.143 4.335 4.460 0.031 0.000 0.279 103 C C 2.645 177.671 174.990 0.060 0.000 1.288 103 C CA 0.946 59.991 59.018 0.045 0.000 1.764 103 C CB -1.082 26.668 27.740 0.016 0.000 1.974 103 C HN 0.531 nan 8.230 nan 0.000 0.498 104 K N -0.745 119.692 120.400 0.061 0.000 2.366 104 K HA -0.033 4.306 4.320 0.031 0.000 0.198 104 K C 0.881 177.525 176.600 0.072 0.000 1.044 104 K CA 0.231 56.551 56.287 0.054 0.000 0.973 104 K CB -0.134 32.388 32.500 0.037 0.000 0.767 104 K HN 0.621 nan 8.250 nan 0.000 0.475 105 H N 1.800 120.880 119.070 0.016 0.000 2.610 105 H HA 0.045 4.621 4.556 0.033 0.000 0.336 105 H C -1.827 173.514 175.328 0.022 0.000 1.087 105 H CA -1.751 54.308 56.048 0.018 0.000 1.405 105 H CB 1.583 31.357 29.762 0.021 0.000 1.460 105 H HN -0.120 nan 8.280 nan 0.000 0.538 106 P HA -0.124 nan 4.420 nan 0.000 0.218 106 P C 0.557 177.938 177.300 0.136 0.000 1.148 106 P CA 1.178 64.273 63.100 -0.009 0.000 0.822 106 P CB 0.582 32.223 31.700 -0.099 0.000 0.784 107 E N -0.809 119.606 120.200 0.359 0.000 2.473 107 E HA 0.173 4.542 4.350 0.031 0.000 0.204 107 E C 1.290 177.992 176.600 0.170 0.000 0.994 107 E CA 0.076 56.619 56.400 0.238 0.000 0.945 107 E CB -0.122 29.710 29.700 0.221 0.000 0.990 107 E HN 0.144 nan 8.360 nan 0.000 0.493 108 G N 2.524 111.441 108.800 0.195 0.000 2.442 108 G HA2 0.159 4.138 3.960 0.031 0.000 0.249 108 G HA3 0.159 4.138 3.960 0.031 0.000 0.249 108 G C 0.616 175.576 174.900 0.099 0.000 1.263 108 G CA -0.203 44.933 45.100 0.061 0.000 0.846 108 G HN 0.152 nan 8.290 nan 0.000 0.555 109 N N 0.648 119.414 118.700 0.110 0.000 2.075 109 N HA 0.007 4.765 4.740 0.031 0.000 0.226 109 N C -0.032 175.592 175.510 0.190 0.000 1.343 109 N CA -0.417 52.718 53.050 0.142 0.000 0.881 109 N CB 0.277 38.862 38.487 0.165 0.000 1.100 109 N HN 0.300 nan 8.380 nan 0.000 0.495 110 F N 3.588 123.539 119.950 0.001 0.000 2.626 110 F HA 0.340 4.887 4.527 0.033 0.000 0.353 110 F C 0.572 176.360 175.800 -0.021 0.000 1.230 110 F CA -1.703 56.292 58.000 -0.009 0.000 1.298 110 F CB -0.858 38.137 39.000 -0.008 0.000 1.670 110 F HN 0.124 nan 8.300 nan 0.000 0.633 111 C N 5.162 124.402 119.300 -0.099 0.000 2.502 111 C HA -0.058 4.421 4.460 0.031 0.000 0.404 111 C C 2.047 176.850 174.990 -0.312 0.000 1.409 111 C CA -0.203 58.721 59.018 -0.158 0.000 1.648 111 C CB -0.728 26.941 27.740 -0.118 0.000 2.571 111 C HN 0.874 nan 8.230 nan 0.000 0.601 112 L N 4.365 125.457 121.223 -0.218 0.000 2.456 112 L HA -0.049 4.309 4.340 0.031 0.000 0.224 112 L C 2.167 178.911 176.870 -0.211 0.000 1.148 112 L CA 1.033 55.737 54.840 -0.227 0.000 0.825 112 L CB -0.458 41.521 42.059 -0.132 0.000 0.937 112 L HN 0.698 nan 8.230 nan 0.000 0.450 113 K N 0.638 120.927 120.400 -0.184 0.000 2.487 113 K HA 0.017 4.355 4.320 0.031 0.000 0.192 113 K C 0.332 176.829 176.600 -0.172 0.000 1.027 113 K CA -0.042 56.155 56.287 -0.150 0.000 1.054 113 K CB -0.954 31.477 32.500 -0.115 0.000 0.824 113 K HN 0.526 nan 8.250 nan 0.000 0.510 114 N N 0.824 119.367 118.700 -0.262 0.000 2.381 114 N HA -0.096 4.662 4.740 0.031 0.000 0.241 114 N C 0.079 175.497 175.510 -0.154 0.000 1.279 114 N CA 0.094 53.002 53.050 -0.238 0.000 0.896 114 N CB 0.521 38.744 38.487 -0.439 0.000 1.118 114 N HN -0.202 nan 8.380 nan 0.000 0.438 115 D N -0.019 120.332 120.400 -0.082 0.000 2.424 115 D HA 0.102 4.760 4.640 0.031 0.000 0.220 115 D C 0.614 176.911 176.300 -0.004 0.000 1.150 115 D CA -0.273 53.702 54.000 -0.041 0.000 0.831 115 D CB 0.012 40.794 40.800 -0.031 0.000 0.981 115 D HN 0.546 nan 8.370 nan 0.000 0.500 116 L N -0.548 120.702 121.223 0.044 0.000 2.168 116 L HA 0.183 4.541 4.340 0.031 0.000 0.203 116 L C 1.957 178.914 176.870 0.146 0.000 1.078 116 L CA 1.309 56.224 54.840 0.126 0.000 0.780 116 L CB -0.502 41.727 42.059 0.283 0.000 0.939 116 L HN -0.109 nan 8.230 nan 0.000 0.451 117 S N -0.374 115.430 115.700 0.174 0.000 2.368 117 S HA 0.037 4.526 4.470 0.031 0.000 0.224 117 S C 0.898 175.542 174.600 0.073 0.000 1.029 117 S CA 1.341 59.633 58.200 0.153 0.000 0.988 117 S CB -0.176 63.111 63.200 0.146 0.000 0.838 117 S HN 0.344 nan 8.310 nan 0.000 0.462 118 M N 1.629 121.253 119.600 0.040 0.000 1.988 118 M HA 0.292 4.791 4.480 0.031 0.000 0.243 118 M C -3.002 173.307 176.300 0.016 0.000 0.897 118 M CA -1.389 53.924 55.300 0.023 0.000 0.935 118 M CB 2.386 34.993 32.600 0.012 0.000 1.956 118 M HN -0.082 nan 8.290 nan 0.000 0.389 119 P HA 0.280 nan 4.420 nan 0.000 0.276 119 P C -0.454 176.858 177.300 0.019 0.000 1.230 119 P CA -0.171 62.945 63.100 0.027 0.000 0.776 119 P CB 1.325 33.052 31.700 0.046 0.000 0.888 120 R N 1.596 122.115 120.500 0.032 0.000 2.250 120 R HA 0.248 4.607 4.340 0.031 0.000 0.194 120 R C 1.139 177.502 176.300 0.106 0.000 0.927 120 R CA 0.415 56.546 56.100 0.052 0.000 1.052 120 R CB -0.113 30.218 30.300 0.053 0.000 1.055 120 R HN 0.741 nan 8.270 nan 0.000 0.537 121 G N 2.395 111.275 108.800 0.133 0.000 2.225 121 G HA2 -0.284 3.694 3.960 0.031 0.000 0.264 121 G HA3 -0.284 3.694 3.960 0.031 0.000 0.264 121 G C 0.101 175.217 174.900 0.361 0.000 1.060 121 G CA 0.710 45.971 45.100 0.269 0.000 0.833 121 G HN 0.471 nan 8.290 nan 0.000 0.498 122 T N -3.461 111.191 114.554 0.164 0.000 2.831 122 T HA 0.802 5.170 4.350 0.031 0.000 0.287 122 T C 0.729 175.297 174.700 -0.220 0.000 1.070 122 T CA -1.107 60.999 62.100 0.011 0.000 1.010 122 T CB 1.619 70.501 68.868 0.023 0.000 1.264 122 T HN 0.166 nan 8.240 nan 0.000 0.532 123 M N 1.425 120.790 119.600 -0.391 0.000 2.167 123 M HA 0.200 4.699 4.480 0.031 0.000 0.300 123 M C 1.734 177.946 176.300 -0.147 0.000 1.171 123 M CA -0.205 54.908 55.300 -0.312 0.000 1.171 123 M CB 0.109 32.531 32.600 -0.297 0.000 1.396 123 M HN 0.729 nan 8.290 nan 0.000 0.466 124 Q N 1.131 120.864 119.800 -0.112 0.000 2.181 124 Q HA -0.183 4.176 4.340 0.031 0.000 0.205 124 Q C 1.047 177.011 176.000 -0.061 0.000 0.980 124 Q CA 1.763 57.520 55.803 -0.076 0.000 0.862 124 Q CB -0.487 28.211 28.738 -0.066 0.000 0.905 124 Q HN 0.731 nan 8.270 nan 0.000 0.429 125 D N -1.239 119.124 120.400 -0.061 0.000 2.363 125 D HA 0.023 4.681 4.640 0.031 0.000 0.226 125 D C 1.006 177.285 176.300 -0.035 0.000 1.020 125 D CA 0.832 54.807 54.000 -0.042 0.000 0.892 125 D CB -0.237 40.541 40.800 -0.036 0.000 0.900 125 D HN 0.272 nan 8.370 nan 0.000 0.531 126 G N -0.150 108.626 108.800 -0.040 0.000 2.143 126 G HA2 -0.243 3.736 3.960 0.031 0.000 0.249 126 G HA3 -0.243 3.736 3.960 0.031 0.000 0.249 126 G C 0.397 175.291 174.900 -0.009 0.000 0.981 126 G CA 0.682 45.773 45.100 -0.016 0.000 0.665 126 G HN 0.863 nan 8.290 nan 0.000 0.528 127 T N -2.546 111.988 114.554 -0.033 0.000 2.940 127 T HA 0.777 5.145 4.350 0.031 0.000 0.288 127 T C -0.064 174.618 174.700 -0.031 0.000 1.045 127 T CA 0.283 62.371 62.100 -0.021 0.000 1.018 127 T CB 2.231 71.087 68.868 -0.021 0.000 1.151 127 T HN 1.123 nan 8.240 nan 0.000 0.529 128 S N -0.642 115.078 115.700 0.034 0.000 2.509 128 S HA 0.442 4.931 4.470 0.031 0.000 0.297 128 S C 0.708 175.377 174.600 0.115 0.000 1.118 128 S CA -0.951 57.350 58.200 0.168 0.000 1.074 128 S CB 0.880 64.192 63.200 0.186 0.000 1.038 128 S HN 0.650 nan 8.310 nan 0.000 0.498 129 R N 2.130 122.732 120.500 0.170 0.000 2.317 129 R HA 0.212 4.571 4.340 0.031 0.000 0.208 129 R C -0.884 175.251 176.300 -0.276 0.000 0.914 129 R CA 0.285 56.295 56.100 -0.150 0.000 1.060 129 R CB -0.382 29.756 30.300 -0.269 0.000 1.015 129 R HN 0.512 nan 8.270 nan 0.000 0.498 130 F N -0.511 119.451 119.950 0.020 0.000 2.495 130 F HA 0.411 4.957 4.527 0.031 0.000 0.327 130 F C 0.535 176.320 175.800 -0.024 0.000 1.103 130 F CA -0.674 57.297 58.000 -0.048 0.000 0.949 130 F CB 2.064 40.974 39.000 -0.151 0.000 1.142 130 F HN -0.379 nan 8.300 nan 0.000 0.457 131 T N 2.005 116.675 114.554 0.193 0.000 2.900 131 T HA 0.554 4.923 4.350 0.031 0.000 0.295 131 T C -1.745 173.026 174.700 0.120 0.000 1.044 131 T CA -0.513 61.663 62.100 0.126 0.000 0.995 131 T CB 1.532 70.459 68.868 0.097 0.000 1.072 131 T HN 0.791 nan 8.240 nan 0.000 0.473 132 C N 4.384 123.764 119.300 0.133 0.000 2.642 132 C HA 0.608 5.087 4.460 0.031 0.000 0.344 132 C C 0.517 175.668 174.990 0.267 0.000 1.110 132 C CA -0.494 58.634 59.018 0.183 0.000 1.298 132 C CB -0.197 27.630 27.740 0.144 0.000 1.827 132 C HN 1.144 nan 8.230 nan 0.000 0.467 133 R N 3.836 124.458 120.500 0.203 0.000 3.758 133 R HA -0.191 4.167 4.340 0.031 0.000 0.299 133 R C 1.162 177.531 176.300 0.115 0.000 1.182 133 R CA 1.209 57.398 56.100 0.148 0.000 0.809 133 R CB -2.019 28.366 30.300 0.140 0.000 1.249 133 R HN 2.098 nan 8.270 nan 0.000 0.497 134 G N -0.287 108.579 108.800 0.109 0.000 2.179 134 G HA2 -0.360 3.619 3.960 0.031 0.000 0.260 134 G HA3 -0.360 3.619 3.960 0.031 0.000 0.260 134 G C -0.012 174.944 174.900 0.094 0.000 0.977 134 G CA 0.743 45.893 45.100 0.084 0.000 0.641 134 G HN 0.350 nan 8.290 nan 0.000 0.533 135 K N 1.395 121.876 120.400 0.135 0.000 2.213 135 K HA 0.475 4.814 4.320 0.031 0.000 0.270 135 K C -2.678 173.988 176.600 0.110 0.000 1.002 135 K CA -2.090 54.280 56.287 0.138 0.000 0.868 135 K CB 1.970 34.607 32.500 0.228 0.000 1.093 135 K HN -0.006 nan 8.250 nan 0.000 0.454 136 P HA 0.007 nan 4.420 nan 0.000 0.265 136 P C -0.580 176.712 177.300 -0.013 0.000 1.193 136 P CA 0.126 63.246 63.100 0.033 0.000 0.765 136 P CB 0.413 32.114 31.700 0.001 0.000 0.823 137 I N 2.914 123.476 120.570 -0.014 0.000 2.474 137 I HA 0.278 4.466 4.170 0.031 0.000 0.294 137 I C 0.764 176.872 176.117 -0.016 0.000 1.005 137 I CA -0.847 60.412 61.300 -0.068 0.000 1.113 137 I CB 0.876 38.794 38.000 -0.137 0.000 1.289 137 I HN 0.425 nan 8.210 nan 0.000 0.436 138 H N 4.312 123.433 119.070 0.085 0.000 2.690 138 H HA 0.226 4.802 4.556 0.032 0.000 0.365 138 H C 0.269 175.722 175.328 0.209 0.000 1.142 138 H CA 0.222 56.380 56.048 0.183 0.000 1.417 138 H CB 0.562 30.406 29.762 0.137 0.000 1.446 138 H HN 0.402 nan 8.280 nan 0.000 0.599 139 H N 0.976 120.267 119.070 0.368 0.000 2.544 139 H HA 0.093 4.667 4.556 0.031 0.000 0.365 139 H C -0.696 174.836 175.328 0.340 0.000 1.268 139 H CA -0.060 56.204 56.048 0.361 0.000 1.400 139 H CB 0.987 30.920 29.762 0.284 0.000 1.538 139 H HN 0.385 nan 8.280 nan 0.000 0.597 140 F N 1.546 121.636 119.950 0.233 0.000 2.499 140 F HA 0.191 4.735 4.527 0.029 0.000 0.333 140 F C 0.017 175.887 175.800 0.118 0.000 1.138 140 F CA -0.877 57.196 58.000 0.121 0.000 0.945 140 F CB 0.113 39.139 39.000 0.044 0.000 1.181 140 F HN 0.554 nan 8.300 nan 0.000 0.435 141 L N 6.204 127.241 121.223 -0.310 0.000 3.839 141 L HA -0.292 4.066 4.340 0.031 0.000 0.416 141 L C 1.216 178.042 176.870 -0.073 0.000 1.195 141 L CA 0.901 55.562 54.840 -0.300 0.000 0.946 141 L CB -1.919 39.784 42.059 -0.593 0.000 1.891 141 L HN 1.190 nan 8.230 nan 0.000 0.963 142 G N -1.210 107.605 108.800 0.026 0.000 2.166 142 G HA2 -0.402 3.577 3.960 0.031 0.000 0.260 142 G HA3 -0.402 3.577 3.960 0.031 0.000 0.260 142 G C 0.704 175.670 174.900 0.110 0.000 0.986 142 G CA 1.481 46.610 45.100 0.048 0.000 0.683 142 G HN 0.696 nan 8.290 nan 0.000 0.527 143 T N -4.531 110.112 114.554 0.149 0.000 3.238 143 T HA 0.464 4.833 4.350 0.031 0.000 0.242 143 T C 1.197 176.025 174.700 0.214 0.000 0.980 143 T CA 1.148 63.339 62.100 0.153 0.000 1.235 143 T CB 0.136 69.078 68.868 0.123 0.000 1.069 143 T HN 1.348 nan 8.240 nan 0.000 0.407 144 S N 1.978 117.818 115.700 0.232 0.000 3.477 144 S HA -0.129 4.359 4.470 0.031 0.000 0.426 144 S C 0.870 175.537 174.600 0.110 0.000 0.874 144 S CA 0.705 59.019 58.200 0.189 0.000 1.341 144 S CB -1.771 61.593 63.200 0.273 0.000 0.917 144 S HN 1.097 nan 8.310 nan 0.000 0.607 145 T N -2.445 112.133 114.554 0.040 0.000 3.107 145 T HA 0.239 4.608 4.350 0.031 0.000 0.249 145 T C 0.467 175.303 174.700 0.228 0.000 1.096 145 T CA -0.036 62.100 62.100 0.059 0.000 1.012 145 T CB -0.183 68.719 68.868 0.057 0.000 0.977 145 T HN 0.334 nan 8.240 nan 0.000 0.527 146 F N 2.977 122.997 119.950 0.117 0.000 2.783 146 F HA 0.649 5.195 4.527 0.031 0.000 0.338 146 F C 0.817 176.692 175.800 0.125 0.000 1.178 146 F CA -1.421 56.706 58.000 0.211 0.000 1.343 146 F CB -1.302 37.785 39.000 0.144 0.000 1.496 146 F HN 0.182 nan 8.300 nan 0.000 0.583 147 S N -0.699 115.022 115.700 0.036 0.000 2.537 147 S HA 0.274 4.763 4.470 0.031 0.000 0.271 147 S C 0.629 174.910 174.600 -0.532 0.000 1.148 147 S CA -0.537 57.595 58.200 -0.113 0.000 0.868 147 S CB 1.368 64.539 63.200 -0.049 0.000 1.115 147 S HN 0.361 nan 8.310 nan 0.000 0.461 148 Q N 0.995 120.573 119.800 -0.370 0.000 2.181 148 Q HA -0.030 4.328 4.340 0.031 0.000 0.205 148 Q C -0.651 174.952 176.000 -0.662 0.000 0.980 148 Q CA 1.517 56.981 55.803 -0.566 0.000 0.862 148 Q CB 0.027 28.711 28.738 -0.090 0.000 0.905 148 Q HN 0.647 nan 8.270 nan 0.000 0.429 149 Y N -1.570 118.614 120.300 -0.194 0.000 2.492 149 Y HA 0.420 4.988 4.550 0.031 0.000 0.346 149 Y C -0.113 175.806 175.900 0.031 0.000 0.997 149 Y CA -0.721 57.321 58.100 -0.097 0.000 1.025 149 Y CB 2.451 40.892 38.460 -0.032 0.000 1.263 149 Y HN -0.311 nan 8.280 nan 0.000 0.454 150 T N 1.586 116.231 114.554 0.152 0.000 2.887 150 T HA 0.796 5.164 4.350 0.031 0.000 0.292 150 T C -1.803 172.956 174.700 0.097 0.000 1.087 150 T CA -0.561 61.665 62.100 0.209 0.000 1.009 150 T CB 1.181 70.175 68.868 0.209 0.000 1.203 150 T HN 0.334 nan 8.240 nan 0.000 0.518 151 V N 3.249 123.181 119.914 0.031 0.000 2.540 151 V HA 0.761 4.900 4.120 0.031 0.000 0.302 151 V C -0.134 175.988 176.094 0.046 0.000 1.035 151 V CA -0.687 61.614 62.300 0.003 0.000 0.873 151 V CB 1.315 33.095 31.823 -0.072 0.000 0.992 151 V HN 0.846 nan 8.190 nan 0.000 0.428 152 V N 0.278 120.206 119.914 0.024 0.000 2.962 152 V HA 0.672 4.810 4.120 0.031 0.000 0.313 152 V C -0.450 175.638 176.094 -0.009 0.000 1.099 152 V CA -0.844 61.467 62.300 0.018 0.000 0.971 152 V CB 2.164 34.004 31.823 0.029 0.000 1.028 152 V HN 0.743 nan 8.190 nan 0.000 0.430 153 D N 1.951 122.336 120.400 -0.024 0.000 2.399 153 D HA 0.058 4.716 4.640 0.031 0.000 0.241 153 D C 0.914 177.211 176.300 -0.006 0.000 1.133 153 D CA 0.521 54.510 54.000 -0.018 0.000 0.890 153 D CB 1.885 42.662 40.800 -0.038 0.000 1.201 153 D HN 0.954 nan 8.370 nan 0.000 0.432 154 E N 1.435 121.644 120.200 0.015 0.000 2.160 154 E HA -0.192 4.177 4.350 0.031 0.000 0.195 154 E C 1.960 178.557 176.600 -0.005 0.000 0.991 154 E CA 0.846 57.257 56.400 0.018 0.000 0.810 154 E CB -0.057 29.678 29.700 0.059 0.000 0.742 154 E HN 0.620 nan 8.360 nan 0.000 0.466 155 I N -1.948 118.608 120.570 -0.023 0.000 3.176 155 I HA -0.007 4.182 4.170 0.031 0.000 0.275 155 I C 1.023 177.109 176.117 -0.051 0.000 1.298 155 I CA 0.690 61.966 61.300 -0.040 0.000 1.445 155 I CB 0.291 38.258 38.000 -0.055 0.000 1.075 155 I HN -0.120 nan 8.210 nan 0.000 0.482 156 S N 0.555 116.227 115.700 -0.046 0.000 2.588 156 S HA 0.437 4.926 4.470 0.031 0.000 0.245 156 S C -0.099 174.477 174.600 -0.040 0.000 1.021 156 S CA -0.301 57.865 58.200 -0.056 0.000 1.006 156 S CB 0.585 63.756 63.200 -0.048 0.000 0.830 156 S HN 0.280 nan 8.310 nan 0.000 0.468 157 V N 1.236 121.132 119.914 -0.030 0.000 2.932 157 V HA 0.848 4.987 4.120 0.031 0.000 0.307 157 V C -1.607 174.479 176.094 -0.013 0.000 1.147 157 V CA -0.643 61.646 62.300 -0.018 0.000 0.951 157 V CB 1.998 33.817 31.823 -0.006 0.000 1.031 157 V HN 0.273 nan 8.190 nan 0.000 0.426 158 A N 5.147 127.962 122.820 -0.008 0.000 2.343 158 A HA 0.720 5.058 4.320 0.031 0.000 0.316 158 A C -0.574 177.014 177.584 0.007 0.000 1.104 158 A CA -0.735 51.304 52.037 0.003 0.000 0.768 158 A CB 1.351 20.357 19.000 0.009 0.000 1.213 158 A HN 0.853 nan 8.150 nan 0.000 0.456 159 K N 2.453 122.858 120.400 0.009 0.000 2.350 159 K HA 0.462 4.801 4.320 0.031 0.000 0.279 159 K C -0.285 176.323 176.600 0.014 0.000 1.027 159 K CA -0.041 56.252 56.287 0.010 0.000 0.969 159 K CB 0.199 32.705 32.500 0.009 0.000 0.954 159 K HN 0.710 nan 8.250 nan 0.000 0.474 160 I N -0.864 119.714 120.570 0.013 0.000 3.206 160 I HA 0.374 4.563 4.170 0.031 0.000 0.313 160 I C -0.305 175.822 176.117 0.016 0.000 1.103 160 I CA -1.218 60.093 61.300 0.018 0.000 0.985 160 I CB 1.402 39.414 38.000 0.021 0.000 1.240 160 I HN 0.500 nan 8.210 nan 0.000 0.464 161 D N 1.774 122.185 120.400 0.019 0.000 2.533 161 D HA 0.026 4.685 4.640 0.031 0.000 0.236 161 D C 1.080 177.387 176.300 0.013 0.000 1.137 161 D CA 0.746 54.755 54.000 0.015 0.000 0.867 161 D CB 1.736 42.546 40.800 0.017 0.000 1.170 161 D HN 0.738 nan 8.370 nan 0.000 0.474 162 A N 3.840 126.665 122.820 0.008 0.000 2.070 162 A HA -0.022 4.316 4.320 0.031 0.000 0.220 162 A C 1.854 179.442 177.584 0.007 0.000 1.159 162 A CA 1.642 53.683 52.037 0.006 0.000 0.656 162 A CB -0.138 18.864 19.000 0.003 0.000 0.800 162 A HN 0.606 nan 8.150 nan 0.000 0.453 163 A N -0.479 122.345 122.820 0.007 0.000 2.275 163 A HA 0.418 4.757 4.320 0.031 0.000 0.212 163 A C 0.970 178.565 177.584 0.018 0.000 1.201 163 A CA 0.114 52.154 52.037 0.006 0.000 0.843 163 A CB -0.304 18.694 19.000 -0.004 0.000 0.873 163 A HN 0.276 nan 8.150 nan 0.000 0.492 164 S N 2.620 118.337 115.700 0.028 0.000 2.549 164 S HA 0.298 4.786 4.470 0.031 0.000 0.286 164 S C -2.456 172.173 174.600 0.049 0.000 1.314 164 S CA -0.410 57.821 58.200 0.052 0.000 1.062 164 S CB 0.367 63.591 63.200 0.040 0.000 0.865 164 S HN 0.382 nan 8.310 nan 0.000 0.498 165 P HA 0.220 nan 4.420 nan 0.000 0.280 165 P C 0.376 177.688 177.300 0.018 0.000 1.386 165 P CA -0.309 62.824 63.100 0.055 0.000 0.899 165 P CB 0.396 32.153 31.700 0.094 0.000 1.098 166 L N 2.529 123.759 121.223 0.011 0.000 2.191 166 L HA -0.152 4.206 4.340 0.031 0.000 0.212 166 L C 2.403 179.270 176.870 -0.005 0.000 1.103 166 L CA 1.317 56.157 54.840 -0.000 0.000 0.769 166 L CB -0.668 41.397 42.059 0.009 0.000 0.908 166 L HN 0.377 nan 8.230 nan 0.000 0.438 167 E N 1.154 121.355 120.200 0.001 0.000 2.409 167 E HA -0.187 4.182 4.350 0.031 0.000 0.198 167 E C 1.361 177.944 176.600 -0.028 0.000 1.024 167 E CA 1.014 57.413 56.400 -0.002 0.000 0.861 167 E CB 0.076 29.779 29.700 0.006 0.000 0.788 167 E HN 0.530 nan 8.360 nan 0.000 0.521 168 K N 0.526 120.888 120.400 -0.063 0.000 2.273 168 K HA 0.067 4.406 4.320 0.031 0.000 0.206 168 K C 2.282 178.729 176.600 -0.255 0.000 1.072 168 K CA 0.918 57.112 56.287 -0.154 0.000 0.953 168 K CB 0.081 32.474 32.500 -0.178 0.000 1.043 168 K HN 0.094 nan 8.250 nan 0.000 0.477 169 V N 0.986 120.745 119.914 -0.259 0.000 3.141 169 V HA -0.179 3.960 4.120 0.031 0.000 0.265 169 V C 2.450 178.483 176.094 -0.102 0.000 1.126 169 V CA 1.218 63.362 62.300 -0.260 0.000 1.141 169 V CB -1.654 30.057 31.823 -0.186 0.000 0.743 169 V HN 0.445 nan 8.190 nan 0.000 0.492 170 C N -0.093 119.175 119.300 -0.054 0.000 2.403 170 C HA -0.109 4.370 4.460 0.031 0.000 0.282 170 C C 2.430 177.432 174.990 0.020 0.000 1.297 170 C CA 0.756 59.774 59.018 0.001 0.000 1.785 170 C CB -2.018 25.734 27.740 0.020 0.000 1.963 170 C HN 0.581 nan 8.230 nan 0.000 0.507 171 L N 0.490 121.708 121.223 -0.008 0.000 2.275 171 L HA -0.019 4.340 4.340 0.031 0.000 0.215 171 L C 2.691 179.643 176.870 0.137 0.000 1.119 171 L CA 1.189 56.060 54.840 0.052 0.000 0.790 171 L CB -0.493 41.580 42.059 0.024 0.000 0.919 171 L HN 0.345 nan 8.230 nan 0.000 0.443 172 I N -0.009 120.620 120.570 0.098 0.000 2.493 172 I HA -0.168 4.021 4.170 0.031 0.000 0.254 172 I C 2.471 178.761 176.117 0.289 0.000 1.160 172 I CA 1.107 62.516 61.300 0.182 0.000 1.445 172 I CB -0.577 37.484 38.000 0.102 0.000 1.086 172 I HN 0.247 nan 8.210 nan 0.000 0.433 173 G N -0.847 108.090 108.800 0.229 0.000 2.509 173 G HA2 -0.196 3.783 3.960 0.031 0.000 0.218 173 G HA3 -0.196 3.783 3.960 0.031 0.000 0.218 173 G C 1.231 176.400 174.900 0.449 0.000 1.124 173 G CA 0.997 46.258 45.100 0.268 0.000 0.776 173 G HN 0.505 nan 8.290 nan 0.000 0.547 174 C N -2.680 116.898 119.300 0.464 0.000 3.269 174 C HA 0.462 4.941 4.460 0.031 0.000 0.227 174 C C 2.869 178.101 174.990 0.404 0.000 2.518 174 C CA 1.413 60.793 59.018 0.603 0.000 1.174 174 C CB -0.400 27.578 27.740 0.396 0.000 1.363 174 C HN 0.322 nan 8.230 nan 0.000 0.689 175 G N 0.219 109.161 108.800 0.237 0.000 2.402 175 G HA2 -0.125 3.854 3.960 0.031 0.000 0.216 175 G HA3 -0.125 3.854 3.960 0.031 0.000 0.216 175 G C 1.332 176.295 174.900 0.106 0.000 1.162 175 G CA 1.349 46.547 45.100 0.165 0.000 0.777 175 G HN 0.587 nan 8.290 nan 0.000 0.539 176 F N 2.383 122.347 119.950 0.024 0.000 2.075 176 F HA -0.091 4.456 4.527 0.033 0.000 0.297 176 F C 2.887 178.637 175.800 -0.082 0.000 1.113 176 F CA 2.004 59.965 58.000 -0.065 0.000 1.218 176 F CB -0.390 38.516 39.000 -0.156 0.000 0.984 176 F HN 0.151 nan 8.300 nan 0.000 0.472 177 S N -0.277 115.292 115.700 -0.217 0.000 2.382 177 S HA -0.191 4.298 4.470 0.031 0.000 0.228 177 S C 1.937 176.384 174.600 -0.255 0.000 1.027 177 S CA 1.693 59.687 58.200 -0.344 0.000 0.991 177 S CB -0.800 62.128 63.200 -0.453 0.000 0.823 177 S HN 0.504 nan 8.310 nan 0.000 0.469 178 T N 1.719 116.184 114.554 -0.149 0.000 2.622 178 T HA -0.076 4.292 4.350 0.031 0.000 0.266 178 T C 2.104 176.742 174.700 -0.104 0.000 1.047 178 T CA 1.512 63.588 62.100 -0.039 0.000 1.159 178 T CB -0.957 68.005 68.868 0.158 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.422 179 G N -0.453 108.260 108.800 -0.146 0.000 2.402 179 G HA2 -0.212 3.767 3.960 0.031 0.000 0.216 179 G HA3 -0.212 3.767 3.960 0.031 0.000 0.216 179 G C 1.408 176.147 174.900 -0.269 0.000 1.162 179 G CA 0.630 45.620 45.100 -0.184 0.000 0.777 179 G HN 0.501 nan 8.290 nan 0.000 0.539 180 Y N 1.789 121.751 120.300 -0.563 0.000 2.114 180 Y HA -0.062 4.507 4.550 0.031 0.000 0.284 180 Y C 2.853 178.556 175.900 -0.329 0.000 1.143 180 Y CA 1.855 59.626 58.100 -0.548 0.000 1.135 180 Y CB -0.509 37.343 38.460 -1.014 0.000 0.980 180 Y HN 0.138 nan 8.280 nan 0.000 0.499 181 G N -1.484 107.227 108.800 -0.149 0.000 2.432 181 G HA2 -0.229 3.750 3.960 0.031 0.000 0.219 181 G HA3 -0.229 3.750 3.960 0.031 0.000 0.219 181 G C 1.830 176.504 174.900 -0.377 0.000 1.135 181 G CA 1.013 45.845 45.100 -0.446 0.000 0.767 181 G HN 0.436 nan 8.290 nan 0.000 0.550 182 S N 0.945 116.504 115.700 -0.235 0.000 2.383 182 S HA -0.066 4.423 4.470 0.031 0.000 0.229 182 S C 2.725 177.318 174.600 -0.013 0.000 1.030 182 S CA 1.313 59.465 58.200 -0.082 0.000 1.002 182 S CB -0.293 62.917 63.200 0.017 0.000 0.829 182 S HN 0.605 nan 8.310 nan 0.000 0.467 183 A N 1.126 123.799 122.820 -0.245 0.000 1.843 183 A HA 0.016 4.355 4.320 0.031 0.000 0.213 183 A C 2.421 179.849 177.584 -0.261 0.000 1.202 183 A CA 1.538 53.416 52.037 -0.265 0.000 0.607 183 A CB -0.876 17.825 19.000 -0.498 0.000 0.847 183 A HN 0.550 nan 8.150 nan 0.000 0.445 184 V N -2.407 117.284 119.914 -0.372 0.000 2.951 184 V HA 0.095 4.234 4.120 0.031 0.000 0.255 184 V C 1.881 177.831 176.094 -0.240 0.000 1.088 184 V CA 2.280 64.384 62.300 -0.328 0.000 1.109 184 V CB -0.328 31.247 31.823 -0.413 0.000 0.724 184 V HN 0.527 nan 8.190 nan 0.000 0.471 185 K N -0.290 119.944 120.400 -0.277 0.000 2.286 185 K HA 0.203 4.542 4.320 0.031 0.000 0.203 185 K C 1.879 178.374 176.600 -0.176 0.000 1.078 185 K CA 1.083 57.215 56.287 -0.258 0.000 0.957 185 K CB 0.689 32.909 32.500 -0.467 0.000 1.018 185 K HN 0.322 nan 8.250 nan 0.000 0.484 186 V N 1.292 121.111 119.914 -0.158 0.000 2.273 186 V HA -0.053 4.085 4.120 0.031 0.000 0.242 186 V C 2.354 178.440 176.094 -0.014 0.000 1.035 186 V CA 1.964 64.221 62.300 -0.072 0.000 1.013 186 V CB -0.368 31.422 31.823 -0.053 0.000 0.652 186 V HN 0.430 nan 8.190 nan 0.000 0.452 187 A N -1.245 121.587 122.820 0.020 0.000 1.929 187 A HA -0.095 4.244 4.320 0.031 0.000 0.216 187 A C 1.254 178.804 177.584 -0.057 0.000 1.176 187 A CA 1.052 53.110 52.037 0.035 0.000 0.628 187 A CB -0.346 18.696 19.000 0.070 0.000 0.816 187 A HN 0.586 nan 8.150 nan 0.000 0.444 188 K N -0.721 119.593 120.400 -0.143 0.000 3.244 188 K HA -0.111 4.227 4.320 0.031 0.000 0.270 188 K C -0.486 175.898 176.600 -0.360 0.000 1.016 188 K CA 0.316 56.500 56.287 -0.171 0.000 0.754 188 K CB -2.131 30.335 32.500 -0.057 0.000 1.326 188 K HN 0.275 nan 8.250 nan 0.000 0.465 189 V N 1.473 121.022 119.914 -0.608 0.000 2.720 189 V HA -0.076 4.062 4.120 0.031 0.000 0.307 189 V C 1.346 177.213 176.094 -0.377 0.000 1.071 189 V CA 1.006 62.750 62.300 -0.926 0.000 1.199 189 V CB 0.826 32.299 31.823 -0.585 0.000 0.900 189 V HN 0.535 nan 8.190 nan 0.000 0.494 190 T N 2.620 117.071 114.554 -0.172 0.000 2.945 190 T HA 0.447 4.816 4.350 0.031 0.000 0.286 190 T C -0.312 174.411 174.700 0.037 0.000 1.025 190 T CA -0.776 61.337 62.100 0.020 0.000 1.039 190 T CB 1.378 70.332 68.868 0.143 0.000 1.068 190 T HN 0.677 nan 8.240 nan 0.000 0.497 191 Q N 0.140 119.955 119.800 0.024 0.000 2.315 191 Q HA 0.359 4.717 4.340 0.031 0.000 0.289 191 Q C 1.398 177.424 176.000 0.045 0.000 1.044 191 Q CA 1.344 57.162 55.803 0.025 0.000 0.920 191 Q CB -0.277 28.471 28.738 0.017 0.000 1.214 191 Q HN 1.285 nan 8.270 nan 0.000 0.392 192 G N 2.307 111.134 108.800 0.045 0.000 2.179 192 G HA2 -0.319 3.660 3.960 0.031 0.000 0.260 192 G HA3 -0.319 3.660 3.960 0.031 0.000 0.260 192 G C 0.103 175.046 174.900 0.072 0.000 0.977 192 G CA 0.382 45.511 45.100 0.048 0.000 0.641 192 G HN 0.919 nan 8.290 nan 0.000 0.533 193 S N -0.547 115.223 115.700 0.115 0.000 2.624 193 S HA 0.673 5.161 4.470 0.031 0.000 0.263 193 S C 0.107 174.802 174.600 0.160 0.000 1.287 193 S CA 0.583 58.890 58.200 0.178 0.000 0.990 193 S CB 1.797 65.217 63.200 0.367 0.000 0.950 193 S HN 0.565 nan 8.310 nan 0.000 0.561 194 T N 1.311 115.965 114.554 0.167 0.000 2.779 194 T HA 0.542 4.910 4.350 0.031 0.000 0.280 194 T C -0.589 174.231 174.700 0.200 0.000 0.987 194 T CA -0.439 61.742 62.100 0.136 0.000 0.966 194 T CB 0.109 69.026 68.868 0.081 0.000 0.933 194 T HN 0.769 nan 8.240 nan 0.000 0.442 195 C N 2.828 122.248 119.300 0.200 0.000 2.493 195 C HA 0.938 5.417 4.460 0.031 0.000 0.326 195 C C 0.394 175.500 174.990 0.194 0.000 1.200 195 C CA -0.848 58.337 59.018 0.279 0.000 1.739 195 C CB 0.778 28.710 27.740 0.321 0.000 2.300 195 C HN 1.003 nan 8.230 nan 0.000 0.500 196 A N 1.965 124.930 122.820 0.242 0.000 2.343 196 A HA 0.796 5.134 4.320 0.031 0.000 0.316 196 A C -1.122 176.642 177.584 0.300 0.000 1.104 196 A CA -0.293 51.839 52.037 0.158 0.000 0.768 196 A CB 0.881 19.944 19.000 0.106 0.000 1.213 196 A HN 0.733 nan 8.150 nan 0.000 0.456 197 V N 2.826 122.829 119.914 0.148 0.000 2.376 197 V HA 0.387 4.525 4.120 0.031 0.000 0.287 197 V C -1.198 174.963 176.094 0.112 0.000 1.015 197 V CA -0.238 62.196 62.300 0.224 0.000 0.834 197 V CB 0.742 32.620 31.823 0.092 0.000 1.001 197 V HN 0.714 nan 8.190 nan 0.000 0.428 198 F N 3.158 123.197 119.950 0.148 0.000 2.371 198 F HA 0.719 5.271 4.527 0.042 0.000 0.363 198 F C 0.924 176.797 175.800 0.121 0.000 1.122 198 F CA -0.022 58.052 58.000 0.122 0.000 1.129 198 F CB 1.412 40.480 39.000 0.114 0.000 1.173 198 F HN 0.763 nan 8.300 nan 0.000 0.489 199 G N 4.123 113.057 108.800 0.224 0.000 3.355 199 G HA2 -0.121 3.858 3.960 0.031 0.000 0.686 199 G HA3 -0.121 3.858 3.960 0.031 0.000 0.686 199 G C -0.776 174.206 174.900 0.137 0.000 1.097 199 G CA -1.077 44.131 45.100 0.179 0.000 0.881 199 G HN 0.682 nan 8.290 nan 0.000 0.550 200 L N 2.619 123.919 121.223 0.127 0.000 3.154 200 L HA 0.434 4.793 4.340 0.031 0.000 0.266 200 L C 1.627 178.553 176.870 0.092 0.000 1.300 200 L CA 0.057 54.965 54.840 0.114 0.000 1.028 200 L CB 0.210 42.364 42.059 0.157 0.000 1.412 200 L HN 0.771 nan 8.230 nan 0.000 0.564 201 G N -0.477 108.372 108.800 0.082 0.000 2.508 201 G HA2 0.310 4.289 3.960 0.031 0.000 0.278 201 G HA3 0.310 4.289 3.960 0.031 0.000 0.278 201 G C 1.076 176.015 174.900 0.065 0.000 1.389 201 G CA 0.240 45.379 45.100 0.066 0.000 1.050 201 G HN 0.241 nan 8.290 nan 0.000 0.522 202 G N -1.352 107.483 108.800 0.058 0.000 2.440 202 G HA2 -0.163 3.816 3.960 0.031 0.000 0.218 202 G HA3 -0.163 3.816 3.960 0.031 0.000 0.218 202 G C 1.637 176.577 174.900 0.068 0.000 1.154 202 G CA 1.544 46.684 45.100 0.067 0.000 0.767 202 G HN 0.424 nan 8.290 nan 0.000 0.552 203 V N 1.343 121.294 119.914 0.061 0.000 2.323 203 V HA -0.005 4.134 4.120 0.031 0.000 0.244 203 V C 3.119 179.225 176.094 0.020 0.000 1.041 203 V CA 1.893 64.220 62.300 0.045 0.000 1.025 203 V CB -1.090 30.772 31.823 0.065 0.000 0.656 203 V HN 0.424 nan 8.190 nan 0.000 0.451 204 G N -0.137 108.689 108.800 0.043 0.000 2.408 204 G HA2 -0.168 3.810 3.960 0.031 0.000 0.217 204 G HA3 -0.168 3.810 3.960 0.031 0.000 0.217 204 G C 1.600 176.505 174.900 0.008 0.000 1.150 204 G CA 0.707 45.825 45.100 0.030 0.000 0.776 204 G HN 0.456 nan 8.290 nan 0.000 0.542 205 L N 0.874 122.120 121.223 0.039 0.000 2.083 205 L HA -0.093 4.266 4.340 0.031 0.000 0.209 205 L C 3.125 180.023 176.870 0.047 0.000 1.083 205 L CA 1.185 56.056 54.840 0.051 0.000 0.752 205 L CB -0.298 41.809 42.059 0.079 0.000 0.899 205 L HN 0.168 nan 8.230 nan 0.000 0.433 206 S N -0.667 115.051 115.700 0.030 0.000 2.383 206 S HA -0.117 4.372 4.470 0.031 0.000 0.227 206 S C 2.058 176.594 174.600 -0.107 0.000 1.026 206 S CA 0.946 59.140 58.200 -0.010 0.000 0.981 206 S CB -0.145 62.990 63.200 -0.108 0.000 0.818 206 S HN 0.158 nan 8.310 nan 0.000 0.472 207 V N 2.354 122.163 119.914 -0.175 0.000 2.287 207 V HA -0.200 3.939 4.120 0.031 0.000 0.248 207 V C 2.078 177.995 176.094 -0.295 0.000 1.053 207 V CA 1.618 63.710 62.300 -0.347 0.000 1.027 207 V CB -0.698 30.847 31.823 -0.464 0.000 0.646 207 V HN 0.456 nan 8.190 nan 0.000 0.447 208 I N -0.765 119.714 120.570 -0.151 0.000 2.163 208 I HA -0.343 3.845 4.170 0.031 0.000 0.243 208 I C 2.561 178.660 176.117 -0.030 0.000 1.085 208 I CA 1.959 63.210 61.300 -0.080 0.000 1.347 208 I CB -0.346 37.644 38.000 -0.017 0.000 1.044 208 I HN 0.282 nan 8.210 nan 0.000 0.408 209 M N 0.227 119.856 119.600 0.048 0.000 2.082 209 M HA -0.183 4.316 4.480 0.031 0.000 0.258 209 M C 2.369 178.750 176.300 0.133 0.000 1.069 209 M CA 2.231 57.634 55.300 0.172 0.000 1.102 209 M CB -0.931 31.864 32.600 0.325 0.000 1.336 209 M HN 0.401 nan 8.290 nan 0.000 0.404 210 G N -0.721 108.045 108.800 -0.056 0.000 2.402 210 G HA2 -0.184 3.794 3.960 0.031 0.000 0.216 210 G HA3 -0.184 3.794 3.960 0.031 0.000 0.216 210 G C 1.488 176.201 174.900 -0.310 0.000 1.162 210 G CA 0.927 45.754 45.100 -0.456 0.000 0.777 210 G HN 0.481 nan 8.290 nan 0.000 0.539 211 C N 0.109 119.263 119.300 -0.244 0.000 2.425 211 C HA 0.034 4.512 4.460 0.031 0.000 0.277 211 C C 2.717 177.660 174.990 -0.079 0.000 1.280 211 C CA 1.196 60.117 59.018 -0.163 0.000 1.744 211 C CB -0.606 27.061 27.740 -0.122 0.000 1.989 211 C HN 0.570 nan 8.230 nan 0.000 0.491 212 K N 1.207 121.584 120.400 -0.037 0.000 2.057 212 K HA -0.090 4.249 4.320 0.031 0.000 0.206 212 K C 2.153 178.764 176.600 0.019 0.000 1.050 212 K CA 1.464 57.757 56.287 0.010 0.000 0.935 212 K CB -0.311 32.215 32.500 0.043 0.000 0.715 212 K HN 0.377 nan 8.250 nan 0.000 0.439 213 A N 0.944 123.780 122.820 0.027 0.000 1.940 213 A HA -0.111 4.228 4.320 0.031 0.000 0.219 213 A C 2.192 179.771 177.584 -0.008 0.000 1.176 213 A CA 1.890 53.957 52.037 0.051 0.000 0.631 213 A CB -0.683 18.389 19.000 0.119 0.000 0.814 213 A HN 0.478 nan 8.150 nan 0.000 0.446 214 A N -2.021 120.755 122.820 -0.073 0.000 2.208 214 A HA 0.407 4.746 4.320 0.031 0.000 0.209 214 A C 1.753 179.313 177.584 -0.040 0.000 1.161 214 A CA 1.216 53.204 52.037 -0.082 0.000 0.782 214 A CB -0.851 18.056 19.000 -0.154 0.000 0.816 214 A HN 1.930 nan 8.150 nan 0.000 0.477 215 G N -1.776 107.015 108.800 -0.016 0.000 2.132 215 G HA2 0.121 4.100 3.960 0.031 0.000 0.234 215 G HA3 0.121 4.100 3.960 0.031 0.000 0.234 215 G C 0.412 175.319 174.900 0.013 0.000 0.989 215 G CA 0.211 45.314 45.100 0.004 0.000 0.676 215 G HN 1.596 nan 8.290 nan 0.000 0.522 216 A N -0.165 122.661 122.820 0.010 0.000 2.561 216 A HA 0.674 5.013 4.320 0.031 0.000 0.234 216 A C 1.719 179.327 177.584 0.040 0.000 1.055 216 A CA 1.175 53.236 52.037 0.040 0.000 0.756 216 A CB 0.362 19.391 19.000 0.047 0.000 0.986 216 A HN 1.838 nan 8.150 nan 0.000 0.505 217 A N 3.013 125.863 122.820 0.049 0.000 1.970 217 A HA 0.157 4.496 4.320 0.031 0.000 0.216 217 A C 1.214 178.819 177.584 0.035 0.000 1.170 217 A CA 0.902 52.962 52.037 0.038 0.000 0.645 217 A CB 0.052 19.075 19.000 0.037 0.000 0.816 217 A HN 0.784 nan 8.150 nan 0.000 0.447 218 R N -1.065 119.462 120.500 0.045 0.000 2.628 218 R HA 0.680 5.038 4.340 0.031 0.000 0.288 218 R C -1.762 174.564 176.300 0.045 0.000 0.980 218 R CA -0.329 55.792 56.100 0.035 0.000 0.891 218 R CB 1.869 32.187 30.300 0.030 0.000 1.188 218 R HN 0.219 nan 8.270 nan 0.000 0.450 219 I N 4.585 125.169 120.570 0.024 0.000 2.476 219 I HA 0.339 4.528 4.170 0.031 0.000 0.281 219 I C -0.549 175.561 176.117 -0.013 0.000 1.040 219 I CA -0.455 60.859 61.300 0.023 0.000 1.094 219 I CB 1.673 39.682 38.000 0.015 0.000 1.219 219 I HN 0.433 nan 8.210 nan 0.000 0.450 220 I N 5.417 125.975 120.570 -0.021 0.000 2.297 220 I HA 0.364 4.552 4.170 0.031 0.000 0.291 220 I C 0.985 177.030 176.117 -0.119 0.000 1.033 220 I CA -0.243 61.007 61.300 -0.084 0.000 1.253 220 I CB 1.136 39.079 38.000 -0.096 0.000 1.396 220 I HN 0.588 nan 8.210 nan 0.000 0.476 221 G N 5.706 114.413 108.800 -0.154 0.000 2.415 221 G HA2 0.524 4.503 3.960 0.031 0.000 0.269 221 G HA3 0.524 4.503 3.960 0.031 0.000 0.269 221 G C -0.581 174.183 174.900 -0.227 0.000 1.209 221 G CA -0.235 44.776 45.100 -0.148 0.000 0.835 221 G HN 0.373 nan 8.290 nan 0.000 0.534 222 V N 2.959 122.763 119.914 -0.184 0.000 2.483 222 V HA 0.555 4.693 4.120 0.031 0.000 0.297 222 V C -0.862 175.268 176.094 0.061 0.000 1.027 222 V CA -0.733 61.452 62.300 -0.192 0.000 0.855 222 V CB 1.737 33.177 31.823 -0.637 0.000 0.995 222 V HN 0.810 nan 8.190 nan 0.000 0.424 223 D N 2.541 123.101 120.400 0.266 0.000 2.717 223 D HA 0.342 5.001 4.640 0.031 0.000 0.223 223 D C 0.530 176.970 176.300 0.233 0.000 1.240 223 D CA -0.483 53.676 54.000 0.264 0.000 0.801 223 D CB 2.516 43.483 40.800 0.278 0.000 1.556 223 D HN 0.505 nan 8.370 nan 0.000 0.462 224 I N -0.279 120.370 120.570 0.132 0.000 3.428 224 I HA 0.191 4.380 4.170 0.031 0.000 0.286 224 I C 0.508 176.615 176.117 -0.016 0.000 1.287 224 I CA 0.120 61.469 61.300 0.082 0.000 1.396 224 I CB -0.088 37.961 38.000 0.082 0.000 1.062 224 I HN -0.040 nan 8.210 nan 0.000 0.471 225 N N 3.013 121.666 118.700 -0.077 0.000 2.546 225 N HA 0.108 4.866 4.740 0.031 0.000 0.238 225 N C 0.896 176.129 175.510 -0.462 0.000 0.984 225 N CA -0.437 52.507 53.050 -0.176 0.000 0.935 225 N CB 1.003 39.434 38.487 -0.093 0.000 1.122 225 N HN 0.397 nan 8.380 nan 0.000 0.510 226 K N 1.612 121.655 120.400 -0.596 0.000 2.442 226 K HA -0.046 4.293 4.320 0.031 0.000 0.198 226 K C -0.151 176.018 176.600 -0.717 0.000 1.042 226 K CA 0.811 56.404 56.287 -1.157 0.000 0.958 226 K CB 0.285 32.432 32.500 -0.589 0.000 0.766 226 K HN 0.234 nan 8.250 nan 0.000 0.474 227 D N 1.660 121.846 120.400 -0.357 0.000 2.310 227 D HA -0.070 4.588 4.640 0.031 0.000 0.212 227 D C 1.260 177.484 176.300 -0.126 0.000 0.965 227 D CA 0.754 54.648 54.000 -0.178 0.000 0.879 227 D CB 0.160 40.902 40.800 -0.097 0.000 0.921 227 D HN 0.228 nan 8.370 nan 0.000 0.510 228 K N 0.003 120.297 120.400 -0.177 0.000 2.418 228 K HA 0.011 4.350 4.320 0.031 0.000 0.195 228 K C 1.523 178.226 176.600 0.172 0.000 1.035 228 K CA 0.077 56.366 56.287 0.002 0.000 1.003 228 K CB -0.057 32.464 32.500 0.035 0.000 0.793 228 K HN 0.172 nan 8.250 nan 0.000 0.494 229 F N 1.358 121.323 119.950 0.025 0.000 2.206 229 F HA -0.019 4.526 4.527 0.030 0.000 0.298 229 F C 2.460 178.273 175.800 0.022 0.000 1.090 229 F CA 0.252 58.265 58.000 0.022 0.000 1.323 229 F CB -1.320 37.692 39.000 0.021 0.000 1.028 229 F HN -0.031 nan 8.300 nan 0.000 0.492 230 A N 0.093 123.036 122.820 0.205 0.000 1.877 230 A HA -0.248 4.090 4.320 0.031 0.000 0.216 230 A C 2.250 179.892 177.584 0.097 0.000 1.186 230 A CA 2.119 54.230 52.037 0.123 0.000 0.620 230 A CB -0.671 18.377 19.000 0.081 0.000 0.822 230 A HN 0.220 nan 8.150 nan 0.000 0.443 231 K N 0.186 120.642 120.400 0.094 0.000 2.097 231 K HA 0.086 4.424 4.320 0.031 0.000 0.205 231 K C 1.962 178.612 176.600 0.085 0.000 1.050 231 K CA 1.532 57.866 56.287 0.078 0.000 0.938 231 K CB -0.624 31.919 32.500 0.072 0.000 0.718 231 K HN 0.312 nan 8.250 nan 0.000 0.442 232 A N 1.084 123.968 122.820 0.106 0.000 1.883 232 A HA -0.227 4.112 4.320 0.031 0.000 0.217 232 A C 1.984 179.603 177.584 0.058 0.000 1.186 232 A CA 2.077 54.166 52.037 0.088 0.000 0.624 232 A CB -0.507 18.557 19.000 0.107 0.000 0.822 232 A HN 0.398 nan 8.150 nan 0.000 0.444 233 K N -0.474 119.961 120.400 0.059 0.000 2.097 233 K HA -0.142 4.196 4.320 0.031 0.000 0.206 233 K C 1.965 178.590 176.600 0.042 0.000 1.049 233 K CA 1.500 57.809 56.287 0.038 0.000 0.933 233 K CB -0.195 32.327 32.500 0.037 0.000 0.717 233 K HN 0.625 nan 8.250 nan 0.000 0.442 234 E N 0.441 120.672 120.200 0.051 0.000 2.118 234 E HA -0.174 4.195 4.350 0.031 0.000 0.195 234 E C 1.799 178.431 176.600 0.053 0.000 0.992 234 E CA 1.655 58.084 56.400 0.048 0.000 0.804 234 E CB -0.024 29.706 29.700 0.049 0.000 0.741 234 E HN 0.259 nan 8.360 nan 0.000 0.458 235 V N -3.862 116.088 119.914 0.060 0.000 3.649 235 V HA 0.410 4.549 4.120 0.031 0.000 0.275 235 V C 1.154 177.286 176.094 0.063 0.000 1.281 235 V CA 0.720 63.063 62.300 0.072 0.000 1.143 235 V CB 0.466 32.342 31.823 0.089 0.000 0.892 235 V HN 0.290 nan 8.190 nan 0.000 0.441 236 G N -0.618 108.209 108.800 0.045 0.000 2.613 236 G HA2 0.122 4.101 3.960 0.031 0.000 0.199 236 G HA3 0.122 4.101 3.960 0.031 0.000 0.199 236 G C 0.425 175.335 174.900 0.018 0.000 0.991 236 G CA -0.011 45.109 45.100 0.034 0.000 0.756 236 G HN 1.316 nan 8.290 nan 0.000 0.515 237 A N 1.152 123.979 122.820 0.011 0.000 2.511 237 A HA 0.540 4.878 4.320 0.031 0.000 0.242 237 A C 1.659 179.235 177.584 -0.014 0.000 1.069 237 A CA 1.643 53.674 52.037 -0.011 0.000 0.763 237 A CB 0.254 19.236 19.000 -0.029 0.000 1.001 237 A HN 1.279 nan 8.150 nan 0.000 0.498 238 T N -0.735 113.806 114.554 -0.021 0.000 3.067 238 T HA 0.211 4.580 4.350 0.031 0.000 0.257 238 T C 0.344 175.021 174.700 -0.038 0.000 1.105 238 T CA 0.819 62.907 62.100 -0.019 0.000 1.104 238 T CB -0.315 68.548 68.868 -0.008 0.000 0.925 238 T HN 0.888 nan 8.240 nan 0.000 0.498 239 E N -0.755 119.402 120.200 -0.072 0.000 2.388 239 E HA 0.511 4.880 4.350 0.031 0.000 0.280 239 E C -1.925 174.550 176.600 -0.208 0.000 1.019 239 E CA -1.118 55.215 56.400 -0.112 0.000 0.806 239 E CB 1.078 30.729 29.700 -0.083 0.000 1.246 239 E HN 0.127 nan 8.360 nan 0.000 0.443 240 C N 1.152 120.247 119.300 -0.342 0.000 2.626 240 C HA 0.782 5.260 4.460 0.031 0.000 0.310 240 C C -0.376 174.240 174.990 -0.623 0.000 1.191 240 C CA -0.549 58.053 59.018 -0.694 0.000 1.517 240 C CB 1.219 28.127 27.740 -1.386 0.000 2.102 240 C HN 0.604 nan 8.230 nan 0.000 0.479 241 V N 1.039 120.657 119.914 -0.493 0.000 2.789 241 V HA 0.706 4.845 4.120 0.031 0.000 0.311 241 V C -0.904 175.272 176.094 0.138 0.000 1.073 241 V CA -0.422 61.817 62.300 -0.101 0.000 0.921 241 V CB 1.940 33.739 31.823 -0.040 0.000 1.009 241 V HN 0.824 nan 8.190 nan 0.000 0.426 242 N N 4.304 123.243 118.700 0.398 0.000 2.469 242 N HA 0.546 5.304 4.740 0.031 0.000 0.253 242 N C -1.966 173.759 175.510 0.359 0.000 0.970 242 N CA -2.356 50.943 53.050 0.415 0.000 0.940 242 N CB 2.127 40.831 38.487 0.361 0.000 1.128 242 N HN 0.386 nan 8.380 nan 0.000 0.503 243 P HA -0.137 nan 4.420 nan 0.000 0.217 243 P C 0.616 178.071 177.300 0.258 0.000 1.148 243 P CA 1.392 64.641 63.100 0.247 0.000 0.828 243 P CB 0.327 32.125 31.700 0.164 0.000 0.783 244 Q N -1.024 118.887 119.800 0.185 0.000 2.437 244 Q HA -0.115 4.243 4.340 0.031 0.000 0.210 244 Q C 0.975 177.027 176.000 0.087 0.000 0.972 244 Q CA 0.776 56.652 55.803 0.121 0.000 0.903 244 Q CB -0.375 28.412 28.738 0.081 0.000 0.967 244 Q HN 0.336 nan 8.270 nan 0.000 0.486 245 D N -0.767 119.681 120.400 0.081 0.000 2.355 245 D HA -0.015 4.644 4.640 0.031 0.000 0.218 245 D C -0.458 175.673 176.300 -0.283 0.000 1.004 245 D CA 0.637 54.561 54.000 -0.126 0.000 0.880 245 D CB 0.247 40.894 40.800 -0.255 0.000 0.911 245 D HN 0.170 nan 8.370 nan 0.000 0.528 246 Y N 0.233 120.555 120.300 0.036 0.000 2.387 246 Y HA 0.280 4.849 4.550 0.032 0.000 0.336 246 Y C 1.544 177.459 175.900 0.025 0.000 1.067 246 Y CA -0.780 57.337 58.100 0.028 0.000 1.114 246 Y CB 1.607 40.083 38.460 0.027 0.000 1.208 246 Y HN -0.392 nan 8.280 nan 0.000 0.458 247 K N 1.187 121.679 120.400 0.155 0.000 2.296 247 K HA 0.023 4.362 4.320 0.031 0.000 0.200 247 K C -0.068 176.593 176.600 0.102 0.000 1.048 247 K CA 0.818 57.166 56.287 0.101 0.000 0.966 247 K CB 0.185 32.722 32.500 0.062 0.000 0.754 247 K HN 0.519 nan 8.250 nan 0.000 0.466 248 K N 1.204 121.680 120.400 0.126 0.000 2.095 248 K HA 0.247 4.586 4.320 0.031 0.000 0.252 248 K C -2.641 173.995 176.600 0.061 0.000 0.977 248 K CA -2.311 54.020 56.287 0.074 0.000 0.900 248 K CB 0.864 33.396 32.500 0.054 0.000 1.060 248 K HN -0.241 nan 8.250 nan 0.000 0.449 249 P HA -0.031 nan 4.420 nan 0.000 0.266 249 P C 0.357 177.651 177.300 -0.010 0.000 1.195 249 P CA -0.027 63.086 63.100 0.022 0.000 0.768 249 P CB 0.406 32.113 31.700 0.012 0.000 0.838 250 I N 2.610 123.181 120.570 0.001 0.000 2.614 250 I HA -0.251 3.937 4.170 0.031 0.000 0.258 250 I C 2.215 178.316 176.117 -0.026 0.000 1.189 250 I CA 1.382 62.646 61.300 -0.060 0.000 1.462 250 I CB -0.604 37.391 38.000 -0.008 0.000 1.092 250 I HN 0.418 nan 8.210 nan 0.000 0.442 251 Q N -0.171 119.642 119.800 0.022 0.000 2.124 251 Q HA -0.290 4.069 4.340 0.031 0.000 0.202 251 Q C 2.061 178.040 176.000 -0.036 0.000 0.977 251 Q CA 1.989 57.798 55.803 0.009 0.000 0.850 251 Q CB -0.798 27.930 28.738 -0.018 0.000 0.901 251 Q HN 0.676 nan 8.270 nan 0.000 0.429 252 E N 0.809 120.982 120.200 -0.045 0.000 2.047 252 E HA -0.145 4.224 4.350 0.031 0.000 0.191 252 E C 2.104 178.661 176.600 -0.073 0.000 0.987 252 E CA 1.227 57.596 56.400 -0.051 0.000 0.799 252 E CB 0.138 29.817 29.700 -0.035 0.000 0.752 252 E HN 0.273 nan 8.360 nan 0.000 0.449 253 V N 1.408 121.250 119.914 -0.120 0.000 2.287 253 V HA -0.298 3.841 4.120 0.031 0.000 0.248 253 V C 2.467 178.466 176.094 -0.157 0.000 1.053 253 V CA 1.706 63.889 62.300 -0.196 0.000 1.027 253 V CB -0.482 31.056 31.823 -0.475 0.000 0.646 253 V HN 0.341 nan 8.190 nan 0.000 0.447 254 L N -0.597 120.545 121.223 -0.135 0.000 2.093 254 L HA -0.136 4.223 4.340 0.031 0.000 0.208 254 L C 2.618 179.450 176.870 -0.063 0.000 1.085 254 L CA 1.735 56.518 54.840 -0.095 0.000 0.755 254 L CB -0.890 41.136 42.059 -0.054 0.000 0.904 254 L HN 0.343 nan 8.230 nan 0.000 0.435 255 T N -1.025 113.493 114.554 -0.060 0.000 2.746 255 T HA -0.222 4.146 4.350 0.031 0.000 0.267 255 T C 1.821 176.492 174.700 -0.050 0.000 1.039 255 T CA 1.311 63.376 62.100 -0.058 0.000 1.142 255 T CB -0.129 68.701 68.868 -0.063 0.000 0.866 255 T HN 0.323 nan 8.240 nan 0.000 0.444 256 E N 0.754 120.926 120.200 -0.048 0.000 2.077 256 E HA -0.107 4.262 4.350 0.031 0.000 0.193 256 E C 2.210 178.793 176.600 -0.029 0.000 0.989 256 E CA 1.062 57.441 56.400 -0.034 0.000 0.800 256 E CB -0.189 29.495 29.700 -0.027 0.000 0.746 256 E HN 0.501 nan 8.360 nan 0.000 0.452 257 M N 0.352 119.929 119.600 -0.039 0.000 2.159 257 M HA -0.132 4.367 4.480 0.031 0.000 0.263 257 M C 2.123 178.410 176.300 -0.021 0.000 1.063 257 M CA 1.717 56.998 55.300 -0.031 0.000 1.110 257 M CB -0.032 32.538 32.600 -0.049 0.000 1.374 257 M HN 0.045 nan 8.290 nan 0.000 0.411 258 S N -1.044 114.641 115.700 -0.024 0.000 2.597 258 S HA 0.159 4.647 4.470 0.031 0.000 0.224 258 S C 0.147 174.741 174.600 -0.009 0.000 0.955 258 S CA -0.293 57.899 58.200 -0.012 0.000 0.933 258 S CB -0.725 62.466 63.200 -0.014 0.000 0.788 258 S HN 0.583 nan 8.310 nan 0.000 0.488 259 N N 1.030 119.722 118.700 -0.013 0.000 2.740 259 N HA -0.128 4.630 4.740 0.031 0.000 0.248 259 N C 0.572 176.071 175.510 -0.018 0.000 1.062 259 N CA 0.614 53.657 53.050 -0.010 0.000 0.704 259 N CB -1.475 37.013 38.487 0.001 0.000 0.968 259 N HN 0.881 nan 8.380 nan 0.000 0.547 260 G N -2.184 106.594 108.800 -0.037 0.000 2.173 260 G HA2 0.421 4.400 3.960 0.031 0.000 0.142 260 G HA3 0.421 4.400 3.960 0.031 0.000 0.142 260 G C 0.341 175.182 174.900 -0.098 0.000 1.019 260 G CA 0.052 45.116 45.100 -0.061 0.000 0.699 260 G HN 1.387 nan 8.290 nan 0.000 0.495 261 G N -1.840 106.909 108.800 -0.085 0.000 2.525 261 G HA2 0.492 4.471 3.960 0.031 0.000 0.685 261 G HA3 0.492 4.471 3.960 0.031 0.000 0.685 261 G C 0.006 174.855 174.900 -0.085 0.000 1.285 261 G CA 0.134 45.169 45.100 -0.108 0.000 0.849 261 G HN 1.901 nan 8.290 nan 0.000 0.653 262 V N -0.841 119.031 119.914 -0.070 0.000 3.083 262 V HA 0.613 4.752 4.120 0.031 0.000 0.306 262 V C 1.114 177.158 176.094 -0.083 0.000 1.077 262 V CA 0.643 62.924 62.300 -0.032 0.000 1.073 262 V CB 1.583 33.417 31.823 0.018 0.000 1.081 262 V HN 0.722 nan 8.190 nan 0.000 0.474 263 D N 0.926 121.287 120.400 -0.065 0.000 2.123 263 D HA 0.067 4.725 4.640 0.031 0.000 0.200 263 D C -0.065 175.809 176.300 -0.709 0.000 0.976 263 D CA 1.976 55.797 54.000 -0.299 0.000 0.831 263 D CB 0.080 40.733 40.800 -0.244 0.000 0.974 263 D HN 0.571 nan 8.370 nan 0.000 0.469 264 F N -0.027 119.929 119.950 0.008 0.000 2.557 264 F HA 0.246 4.791 4.527 0.030 0.000 0.316 264 F C 0.048 175.768 175.800 -0.134 0.000 1.141 264 F CA -0.989 56.950 58.000 -0.102 0.000 0.922 264 F CB 2.063 41.047 39.000 -0.028 0.000 1.194 264 F HN -0.309 nan 8.300 nan 0.000 0.443 265 S N 1.711 117.311 115.700 -0.166 0.000 2.568 265 S HA 0.891 5.379 4.470 0.031 0.000 0.293 265 S C -1.378 172.977 174.600 -0.409 0.000 1.089 265 S CA -0.699 57.463 58.200 -0.064 0.000 0.945 265 S CB 1.855 65.095 63.200 0.066 0.000 1.077 265 S HN 0.325 nan 8.310 nan 0.000 0.485 266 F N 0.432 120.520 119.950 0.230 0.000 2.557 266 F HA 0.481 5.028 4.527 0.033 0.000 0.316 266 F C 0.102 176.026 175.800 0.207 0.000 1.141 266 F CA -0.634 57.473 58.000 0.179 0.000 0.922 266 F CB 1.943 41.026 39.000 0.137 0.000 1.194 266 F HN 0.603 nan 8.300 nan 0.000 0.443 267 E N 3.005 123.355 120.200 0.250 0.000 2.081 267 E HA 0.426 4.795 4.350 0.031 0.000 0.281 267 E C -0.795 175.926 176.600 0.202 0.000 0.986 267 E CA -0.134 56.366 56.400 0.167 0.000 0.796 267 E CB 1.575 31.301 29.700 0.043 0.000 1.085 267 E HN 0.527 nan 8.360 nan 0.000 0.398 268 V N 6.352 126.402 119.914 0.226 0.000 2.778 268 V HA 0.226 4.365 4.120 0.031 0.000 0.356 268 V C 0.785 176.979 176.094 0.166 0.000 1.283 268 V CA -0.079 62.329 62.300 0.181 0.000 1.247 268 V CB -0.433 31.489 31.823 0.165 0.000 1.408 268 V HN 0.598 nan 8.190 nan 0.000 0.620 269 I N 0.432 121.099 120.570 0.162 0.000 3.623 269 I HA 0.600 4.789 4.170 0.031 0.000 0.253 269 I C 1.618 177.829 176.117 0.156 0.000 1.144 269 I CA 0.745 62.139 61.300 0.156 0.000 1.461 269 I CB 0.526 38.621 38.000 0.159 0.000 1.575 269 I HN 0.408 nan 8.210 nan 0.000 0.445 270 G N 2.214 111.086 108.800 0.120 0.000 2.186 270 G HA2 -0.133 3.845 3.960 0.031 0.000 0.130 270 G HA3 -0.133 3.845 3.960 0.031 0.000 0.130 270 G C -0.110 174.816 174.900 0.044 0.000 1.031 270 G CA -0.583 44.568 45.100 0.085 0.000 0.697 270 G HN 0.209 nan 8.290 nan 0.000 0.494 271 R N -0.389 120.140 120.500 0.047 0.000 2.637 271 R HA 0.692 5.051 4.340 0.031 0.000 0.291 271 R C 1.752 178.066 176.300 0.023 0.000 0.963 271 R CA -0.973 55.147 56.100 0.034 0.000 0.901 271 R CB 0.853 31.184 30.300 0.052 0.000 1.160 271 R HN 0.068 nan 8.270 nan 0.000 0.457 272 L N 2.218 123.451 121.223 0.017 0.000 2.012 272 L HA -0.255 4.104 4.340 0.031 0.000 0.210 272 L C 1.980 178.867 176.870 0.029 0.000 1.073 272 L CA 1.620 56.475 54.840 0.024 0.000 0.748 272 L CB -0.451 41.619 42.059 0.018 0.000 0.891 272 L HN 0.776 nan 8.230 nan 0.000 0.431 273 D N -0.455 119.957 120.400 0.020 0.000 2.144 273 D HA -0.182 4.476 4.640 0.031 0.000 0.200 273 D C 1.833 178.124 176.300 -0.016 0.000 0.978 273 D CA 1.972 55.978 54.000 0.010 0.000 0.833 273 D CB -0.495 40.317 40.800 0.019 0.000 0.961 273 D HN 0.424 nan 8.370 nan 0.000 0.470 274 T N -1.656 112.884 114.554 -0.022 0.000 3.023 274 T HA 0.047 4.416 4.350 0.031 0.000 0.266 274 T C 2.272 176.853 174.700 -0.197 0.000 1.093 274 T CA 0.356 62.389 62.100 -0.111 0.000 1.129 274 T CB -0.298 68.557 68.868 -0.022 0.000 0.899 274 T HN 0.056 nan 8.240 nan 0.000 0.491 275 M N 0.968 120.540 119.600 -0.046 0.000 2.117 275 M HA -0.033 4.465 4.480 0.031 0.000 0.262 275 M C 2.412 178.745 176.300 0.056 0.000 1.065 275 M CA 1.298 56.635 55.300 0.060 0.000 1.114 275 M CB -0.527 32.168 32.600 0.158 0.000 1.361 275 M HN 0.138 nan 8.290 nan 0.000 0.408 276 V N -0.352 119.570 119.914 0.014 0.000 2.358 276 V HA -0.209 3.930 4.120 0.031 0.000 0.246 276 V C 2.296 178.271 176.094 -0.199 0.000 1.047 276 V CA 2.080 64.322 62.300 -0.097 0.000 1.035 276 V CB -1.032 30.765 31.823 -0.043 0.000 0.658 276 V HN 0.488 nan 8.190 nan 0.000 0.452 277 T N 0.576 115.018 114.554 -0.186 0.000 2.746 277 T HA -0.172 4.196 4.350 0.031 0.000 0.267 277 T C 2.083 176.596 174.700 -0.312 0.000 1.039 277 T CA 1.731 63.711 62.100 -0.200 0.000 1.142 277 T CB -0.411 68.379 68.868 -0.129 0.000 0.866 277 T HN 0.568 nan 8.240 nan 0.000 0.444 278 A N 1.201 123.688 122.820 -0.554 0.000 1.902 278 A HA -0.012 4.327 4.320 0.031 0.000 0.217 278 A C 2.239 179.642 177.584 -0.302 0.000 1.181 278 A CA 1.332 53.023 52.037 -0.578 0.000 0.623 278 A CB -0.847 17.745 19.000 -0.680 0.000 0.818 278 A HN 0.413 nan 8.150 nan 0.000 0.443 279 L N -0.118 120.880 121.223 -0.375 0.000 1.989 279 L HA -0.159 4.199 4.340 0.031 0.000 0.211 279 L C 2.578 179.220 176.870 -0.380 0.000 1.071 279 L CA 2.705 57.227 54.840 -0.531 0.000 0.749 279 L CB -0.867 40.568 42.059 -1.040 0.000 0.890 279 L HN 0.326 nan 8.230 nan 0.000 0.431 280 S N -1.392 114.120 115.700 -0.314 0.000 2.383 280 S HA -0.236 4.253 4.470 0.031 0.000 0.229 280 S C 2.239 176.741 174.600 -0.164 0.000 1.030 280 S CA 1.412 59.478 58.200 -0.223 0.000 1.002 280 S CB -0.795 62.305 63.200 -0.168 0.000 0.829 280 S HN 0.807 nan 8.310 nan 0.000 0.467 281 C N 1.457 120.687 119.300 -0.117 0.000 2.562 281 C HA 0.403 4.882 4.460 0.031 0.000 0.266 281 C C 1.234 176.175 174.990 -0.082 0.000 1.382 281 C CA -1.359 57.627 59.018 -0.054 0.000 1.742 281 C CB -2.308 25.473 27.740 0.069 0.000 1.812 281 C HN 0.594 nan 8.230 nan 0.000 0.559 282 C N 2.013 121.231 119.300 -0.137 0.000 2.534 282 C HA 0.399 4.877 4.460 0.031 0.000 0.385 282 C C 0.535 175.386 174.990 -0.232 0.000 1.264 282 C CA -0.483 58.432 59.018 -0.173 0.000 2.342 282 C CB 0.021 27.643 27.740 -0.197 0.000 2.564 282 C HN 0.618 nan 8.230 nan 0.000 0.603 283 Q N 1.983 121.605 119.800 -0.296 0.000 2.286 283 Q HA -0.038 4.321 4.340 0.031 0.000 0.290 283 Q C 1.314 177.057 176.000 -0.429 0.000 1.049 283 Q CA 0.689 56.237 55.803 -0.424 0.000 0.923 283 Q CB 0.553 28.861 28.738 -0.717 0.000 1.183 283 Q HN 0.983 nan 8.270 nan 0.000 0.383 284 E N 3.063 123.059 120.200 -0.340 0.000 2.204 284 E HA -0.151 4.218 4.350 0.031 0.000 0.194 284 E C 0.976 177.435 176.600 -0.235 0.000 0.989 284 E CA 1.215 57.463 56.400 -0.252 0.000 0.824 284 E CB 0.013 29.601 29.700 -0.187 0.000 0.756 284 E HN 0.571 nan 8.360 nan 0.000 0.477 285 A N 0.489 123.128 122.820 -0.303 0.000 2.014 285 A HA 0.058 4.396 4.320 0.031 0.000 0.210 285 A C 1.232 178.756 177.584 -0.100 0.000 1.188 285 A CA 0.686 52.616 52.037 -0.178 0.000 0.731 285 A CB -0.192 18.743 19.000 -0.107 0.000 0.858 285 A HN 0.547 nan 8.150 nan 0.000 0.464 286 Y N -3.101 117.136 120.300 -0.105 0.000 2.666 286 Y HA 0.517 5.087 4.550 0.033 0.000 0.260 286 Y C 0.699 176.488 175.900 -0.186 0.000 1.089 286 Y CA -1.152 56.875 58.100 -0.121 0.000 1.246 286 Y CB -0.834 37.562 38.460 -0.106 0.000 1.353 286 Y HN 0.097 nan 8.280 nan 0.000 0.558 287 G N 1.343 109.999 108.800 -0.239 0.000 2.594 287 G HA2 0.455 4.434 3.960 0.031 0.000 0.243 287 G HA3 0.455 4.434 3.960 0.031 0.000 0.243 287 G C -1.013 173.767 174.900 -0.199 0.000 1.229 287 G CA -0.093 44.859 45.100 -0.246 0.000 0.843 287 G HN 0.119 nan 8.290 nan 0.000 0.578 288 V N 0.125 119.890 119.914 -0.249 0.000 2.638 288 V HA 0.612 4.751 4.120 0.031 0.000 0.306 288 V C -0.070 175.946 176.094 -0.131 0.000 1.052 288 V CA -0.750 61.477 62.300 -0.122 0.000 0.885 288 V CB 1.846 33.662 31.823 -0.010 0.000 0.999 288 V HN 0.815 nan 8.190 nan 0.000 0.424 289 S N 3.292 118.946 115.700 -0.077 0.000 2.532 289 S HA 0.786 5.274 4.470 0.031 0.000 0.299 289 S C -1.026 173.608 174.600 0.057 0.000 1.105 289 S CA -0.434 57.719 58.200 -0.079 0.000 1.018 289 S CB 1.618 64.753 63.200 -0.109 0.000 1.021 289 S HN 0.491 nan 8.310 nan 0.000 0.483 290 V N 6.337 126.197 119.914 -0.090 0.000 2.417 290 V HA 0.489 4.627 4.120 0.031 0.000 0.291 290 V C -0.202 175.942 176.094 0.083 0.000 1.024 290 V CA -0.679 61.622 62.300 0.002 0.000 0.861 290 V CB 1.414 33.229 31.823 -0.013 0.000 0.985 290 V HN 0.821 nan 8.190 nan 0.000 0.436 291 I N 4.906 125.509 120.570 0.055 0.000 2.352 291 I HA 0.241 4.430 4.170 0.031 0.000 0.290 291 I C 0.703 176.844 176.117 0.039 0.000 1.036 291 I CA 0.029 61.351 61.300 0.036 0.000 1.336 291 I CB 1.455 39.407 38.000 -0.079 0.000 1.407 291 I HN 0.409 nan 8.210 nan 0.000 0.497 292 V N 4.945 124.913 119.914 0.090 0.000 3.219 292 V HA 0.166 4.305 4.120 0.031 0.000 0.240 292 V C 1.303 177.447 176.094 0.084 0.000 1.222 292 V CA 0.205 62.559 62.300 0.091 0.000 1.181 292 V CB 0.145 32.046 31.823 0.130 0.000 0.941 292 V HN 0.854 nan 8.190 nan 0.000 0.471 293 G N 0.777 109.633 108.800 0.094 0.000 2.491 293 G HA2 0.338 4.317 3.960 0.031 0.000 0.238 293 G HA3 0.338 4.317 3.960 0.031 0.000 0.238 293 G C -0.396 174.548 174.900 0.072 0.000 1.277 293 G CA 0.039 45.202 45.100 0.105 0.000 0.851 293 G HN 0.099 nan 8.290 nan 0.000 0.573 294 V N 5.611 125.591 119.914 0.110 0.000 2.408 294 V HA 0.219 4.357 4.120 0.031 0.000 0.267 294 V C -1.356 174.713 176.094 -0.042 0.000 1.047 294 V CA -1.071 61.256 62.300 0.045 0.000 0.937 294 V CB 1.196 33.091 31.823 0.120 0.000 0.999 294 V HN 0.674 nan 8.190 nan 0.000 0.472 295 P HA 0.365 nan 4.420 nan 0.000 0.276 295 P C -2.806 174.419 177.300 -0.125 0.000 1.252 295 P CA -2.153 60.897 63.100 -0.083 0.000 0.802 295 P CB 0.214 31.879 31.700 -0.058 0.000 1.035 296 P HA 0.075 nan 4.420 nan 0.000 0.268 296 P C -0.308 176.950 177.300 -0.069 0.000 1.205 296 P CA 0.265 63.300 63.100 -0.108 0.000 0.771 296 P CB -0.104 31.551 31.700 -0.075 0.000 0.858 297 D N 1.864 122.228 120.400 -0.060 0.000 2.586 297 D HA -0.015 4.643 4.640 0.031 0.000 0.234 297 D C 0.093 176.377 176.300 -0.028 0.000 1.132 297 D CA 1.191 55.169 54.000 -0.037 0.000 0.860 297 D CB -0.124 40.661 40.800 -0.024 0.000 1.159 297 D HN 0.316 nan 8.370 nan 0.000 0.490 298 S N 0.607 116.293 115.700 -0.024 0.000 3.261 298 S HA -0.256 4.232 4.470 0.031 0.000 0.287 298 S C -0.146 174.443 174.600 -0.020 0.000 1.281 298 S CA 0.651 58.840 58.200 -0.018 0.000 1.053 298 S CB -1.405 61.787 63.200 -0.012 0.000 1.251 298 S HN 0.740 nan 8.310 nan 0.000 0.659 299 Q N 0.837 120.622 119.800 -0.024 0.000 2.241 299 Q HA 0.432 4.791 4.340 0.031 0.000 0.254 299 Q C 0.031 176.019 176.000 -0.021 0.000 0.917 299 Q CA -0.280 55.511 55.803 -0.020 0.000 0.919 299 Q CB 0.845 29.571 28.738 -0.019 0.000 1.237 299 Q HN 0.429 nan 8.270 nan 0.000 0.434 300 N N 1.649 120.341 118.700 -0.013 0.000 2.487 300 N HA 0.360 5.118 4.740 0.031 0.000 0.292 300 N C -0.893 174.618 175.510 0.001 0.000 1.108 300 N CA -0.579 52.464 53.050 -0.011 0.000 0.956 300 N CB 0.958 39.441 38.487 -0.006 0.000 1.176 300 N HN 0.299 nan 8.380 nan 0.000 0.484 301 L N -0.606 120.624 121.223 0.011 0.000 2.375 301 L HA 0.647 5.005 4.340 0.031 0.000 0.268 301 L C 0.207 177.105 176.870 0.047 0.000 1.058 301 L CA -0.430 54.432 54.840 0.037 0.000 0.803 301 L CB 1.321 43.423 42.059 0.071 0.000 1.212 301 L HN 0.292 nan 8.230 nan 0.000 0.451 302 S N 2.122 117.850 115.700 0.047 0.000 2.454 302 S HA 0.902 5.391 4.470 0.031 0.000 0.306 302 S C -0.531 174.095 174.600 0.045 0.000 1.100 302 S CA -0.632 57.591 58.200 0.039 0.000 1.087 302 S CB 0.615 63.828 63.200 0.021 0.000 1.019 302 S HN 0.872 nan 8.310 nan 0.000 0.480 303 M N 3.135 122.763 119.600 0.046 0.000 2.644 303 M HA 0.591 5.090 4.480 0.031 0.000 0.273 303 M C -1.191 175.109 176.300 0.000 0.000 1.253 303 M CA -0.786 54.525 55.300 0.018 0.000 0.852 303 M CB 1.082 33.704 32.600 0.036 0.000 1.708 303 M HN 0.391 nan 8.290 nan 0.000 0.471 304 N N 2.076 120.755 118.700 -0.035 0.000 2.414 304 N HA 0.430 5.188 4.740 0.031 0.000 0.256 304 N C -2.026 173.457 175.510 -0.044 0.000 1.029 304 N CA -1.798 51.231 53.050 -0.036 0.000 0.948 304 N CB 1.356 39.814 38.487 -0.048 0.000 1.102 304 N HN 0.582 nan 8.380 nan 0.000 0.496 305 P HA -0.092 nan 4.420 nan 0.000 0.228 305 P C 1.418 178.695 177.300 -0.037 0.000 1.151 305 P CA 0.627 63.718 63.100 -0.016 0.000 0.770 305 P CB 0.290 31.993 31.700 0.005 0.000 0.786 306 M N -0.753 118.820 119.600 -0.046 0.000 2.267 306 M HA -0.081 4.418 4.480 0.031 0.000 0.263 306 M C 2.127 178.378 176.300 -0.082 0.000 1.063 306 M CA 1.087 56.354 55.300 -0.055 0.000 1.090 306 M CB -1.456 31.113 32.600 -0.052 0.000 1.392 306 M HN 0.033 nan 8.290 nan 0.000 0.422 307 L N -0.652 120.505 121.223 -0.110 0.000 2.079 307 L HA -0.231 4.127 4.340 0.031 0.000 0.210 307 L C 2.274 179.051 176.870 -0.155 0.000 1.081 307 L CA 1.033 55.776 54.840 -0.161 0.000 0.752 307 L CB -0.563 41.354 42.059 -0.236 0.000 0.896 307 L HN 0.287 nan 8.230 nan 0.000 0.433 308 L N -1.418 119.739 121.223 -0.111 0.000 2.127 308 L HA -0.146 4.212 4.340 0.031 0.000 0.203 308 L C 2.427 179.267 176.870 -0.050 0.000 1.080 308 L CA 0.314 55.112 54.840 -0.071 0.000 0.768 308 L CB -0.367 41.684 42.059 -0.013 0.000 0.924 308 L HN 0.167 nan 8.230 nan 0.000 0.444 309 L N 0.315 121.512 121.223 -0.043 0.000 2.127 309 L HA -0.218 4.140 4.340 0.031 0.000 0.211 309 L C 2.762 179.608 176.870 -0.040 0.000 1.089 309 L CA 1.996 56.817 54.840 -0.032 0.000 0.757 309 L CB -0.427 41.615 42.059 -0.028 0.000 0.899 309 L HN 0.359 nan 8.230 nan 0.000 0.434 310 S N -1.574 114.091 115.700 -0.058 0.000 2.447 310 S HA 0.113 4.602 4.470 0.031 0.000 0.233 310 S C 1.571 176.134 174.600 -0.063 0.000 1.006 310 S CA 0.732 58.894 58.200 -0.064 0.000 0.957 310 S CB -0.163 62.985 63.200 -0.087 0.000 0.773 310 S HN 0.662 nan 8.310 nan 0.000 0.507 311 G N 0.391 109.153 108.800 -0.063 0.000 2.559 311 G HA2 -0.086 3.892 3.960 0.031 0.000 0.202 311 G HA3 -0.086 3.892 3.960 0.031 0.000 0.202 311 G C 0.057 174.920 174.900 -0.060 0.000 0.992 311 G CA -0.683 44.389 45.100 -0.048 0.000 0.764 311 G HN 0.427 nan 8.290 nan 0.000 0.525 312 R N 0.833 121.275 120.500 -0.097 0.000 2.734 312 R HA 0.451 4.810 4.340 0.031 0.000 0.266 312 R C -0.349 175.921 176.300 -0.051 0.000 1.044 312 R CA 0.813 56.844 56.100 -0.114 0.000 1.128 312 R CB 0.312 30.503 30.300 -0.181 0.000 1.010 312 R HN 0.134 nan 8.270 nan 0.000 0.461 313 T N 1.851 116.385 114.554 -0.033 0.000 2.797 313 T HA 0.241 4.609 4.350 0.031 0.000 0.279 313 T C -1.267 173.495 174.700 0.103 0.000 0.991 313 T CA -0.472 61.650 62.100 0.037 0.000 0.979 313 T CB 0.838 69.727 68.868 0.035 0.000 0.943 313 T HN 0.405 nan 8.240 nan 0.000 0.444 314 W N 5.427 126.691 121.300 -0.059 0.000 2.600 314 W HA 0.610 5.258 4.660 -0.020 0.000 0.325 314 W C -0.672 175.813 176.519 -0.056 0.000 1.034 314 W CA -1.610 55.695 57.345 -0.068 0.000 1.226 314 W CB 0.959 30.379 29.460 -0.067 0.000 1.379 314 W HN 0.709 nan 8.180 nan 0.000 0.466 315 K N 3.921 124.393 120.400 0.120 0.000 2.533 315 K HA 0.931 5.269 4.320 0.031 0.000 0.272 315 K C -0.695 175.839 176.600 -0.110 0.000 0.985 315 K CA -0.975 55.285 56.287 -0.045 0.000 0.876 315 K CB 1.765 34.267 32.500 0.003 0.000 1.452 315 K HN 0.538 nan 8.250 nan 0.000 0.439 316 G N -0.428 108.289 108.800 -0.138 0.000 2.733 316 G HA2 0.827 4.805 3.960 0.031 0.000 0.288 316 G HA3 0.827 4.805 3.960 0.031 0.000 0.288 316 G C -1.673 173.167 174.900 -0.100 0.000 1.373 316 G CA -0.684 44.342 45.100 -0.123 0.000 0.895 316 G HN 0.821 nan 8.290 nan 0.000 0.479 317 A N -0.497 122.273 122.820 -0.083 0.000 2.605 317 A HA 0.647 4.986 4.320 0.031 0.000 0.294 317 A C -1.452 176.096 177.584 -0.059 0.000 1.062 317 A CA -0.542 51.445 52.037 -0.084 0.000 0.682 317 A CB 1.270 20.239 19.000 -0.051 0.000 1.278 317 A HN 0.619 nan 8.150 nan 0.000 0.410 318 I N 1.400 121.930 120.570 -0.066 0.000 2.385 318 I HA 0.387 4.576 4.170 0.031 0.000 0.294 318 I C 0.600 176.865 176.117 0.247 0.000 0.988 318 I CA -0.033 61.309 61.300 0.070 0.000 1.265 318 I CB 0.629 38.603 38.000 -0.043 0.000 1.388 318 I HN 0.939 nan 8.210 nan 0.000 0.480 319 F N 5.768 125.827 119.950 0.181 0.000 3.091 319 F HA -0.255 4.290 4.527 0.030 0.000 0.288 319 F C 1.245 177.137 175.800 0.154 0.000 0.907 319 F CA 0.967 59.082 58.000 0.192 0.000 1.028 319 F CB -1.204 37.809 39.000 0.022 0.000 1.022 319 F HN 0.892 nan 8.300 nan 0.000 0.665 320 G N -0.060 108.735 108.800 -0.008 0.000 2.187 320 G HA2 0.081 4.060 3.960 0.031 0.000 0.261 320 G HA3 0.081 4.060 3.960 0.031 0.000 0.261 320 G C 2.240 176.918 174.900 -0.370 0.000 1.000 320 G CA 1.155 46.129 45.100 -0.210 0.000 0.718 320 G HN 2.336 nan 8.290 nan 0.000 0.519 321 G N -2.052 106.654 108.800 -0.156 0.000 2.184 321 G HA2 -0.235 3.744 3.960 0.031 0.000 0.264 321 G HA3 -0.235 3.744 3.960 0.031 0.000 0.264 321 G C 0.375 175.211 174.900 -0.107 0.000 0.975 321 G CA 0.558 45.569 45.100 -0.147 0.000 0.642 321 G HN 1.197 nan 8.290 nan 0.000 0.536 322 F N 1.772 121.716 119.950 -0.010 0.000 2.456 322 F HA 0.405 4.952 4.527 0.032 0.000 0.358 322 F C 1.329 177.222 175.800 0.155 0.000 1.095 322 F CA -0.277 57.738 58.000 0.025 0.000 1.216 322 F CB 0.776 39.699 39.000 -0.128 0.000 1.125 322 F HN -0.072 nan 8.300 nan 0.000 0.549 323 K N 2.412 122.999 120.400 0.311 0.000 2.419 323 K HA 0.021 4.359 4.320 0.031 0.000 0.282 323 K C 1.202 177.944 176.600 0.237 0.000 1.056 323 K CA 0.237 56.656 56.287 0.220 0.000 1.035 323 K CB 0.511 33.104 32.500 0.154 0.000 0.921 323 K HN 0.802 nan 8.250 nan 0.000 0.472 324 S N 3.479 119.295 115.700 0.193 0.000 2.345 324 S HA -0.221 4.268 4.470 0.031 0.000 0.220 324 S C 1.913 176.575 174.600 0.104 0.000 1.031 324 S CA 0.973 59.282 58.200 0.181 0.000 0.996 324 S CB -0.069 63.068 63.200 -0.105 0.000 0.882 324 S HN 0.652 nan 8.310 nan 0.000 0.445 325 K N 0.997 121.424 120.400 0.044 0.000 2.103 325 K HA -0.070 4.268 4.320 0.031 0.000 0.204 325 K C 1.462 178.089 176.600 0.044 0.000 1.052 325 K CA 1.399 57.702 56.287 0.027 0.000 0.945 325 K CB -0.189 32.314 32.500 0.006 0.000 0.722 325 K HN 0.273 nan 8.250 nan 0.000 0.443 326 D N -0.121 120.316 120.400 0.061 0.000 2.117 326 D HA -0.092 4.566 4.640 0.031 0.000 0.198 326 D C 1.841 178.176 176.300 0.060 0.000 0.982 326 D CA 1.231 55.269 54.000 0.062 0.000 0.828 326 D CB -0.056 40.792 40.800 0.079 0.000 0.967 326 D HN 0.106 nan 8.370 nan 0.000 0.464 327 S N -0.219 115.523 115.700 0.071 0.000 2.388 327 S HA -0.031 4.458 4.470 0.031 0.000 0.223 327 S C 2.339 176.904 174.600 -0.059 0.000 1.034 327 S CA 0.129 58.321 58.200 -0.013 0.000 0.963 327 S CB -0.079 63.080 63.200 -0.068 0.000 0.827 327 S HN 0.036 nan 8.310 nan 0.000 0.481 328 V N 3.197 123.122 119.914 0.018 0.000 2.324 328 V HA -0.139 4.000 4.120 0.031 0.000 0.250 328 V C -0.835 175.276 176.094 0.028 0.000 1.060 328 V CA 1.919 64.242 62.300 0.039 0.000 1.042 328 V CB -1.634 30.248 31.823 0.099 0.000 0.650 328 V HN 0.346 nan 8.190 nan 0.000 0.450 329 P HA -0.106 nan 4.420 nan 0.000 0.217 329 P C 1.544 178.864 177.300 0.033 0.000 1.151 329 P CA 1.303 64.421 63.100 0.030 0.000 0.828 329 P CB -0.037 31.679 31.700 0.026 0.000 0.788 330 K N -0.562 119.854 120.400 0.027 0.000 2.097 330 K HA -0.033 4.306 4.320 0.031 0.000 0.205 330 K C 2.056 178.692 176.600 0.060 0.000 1.050 330 K CA 1.020 57.330 56.287 0.038 0.000 0.938 330 K CB -0.695 31.828 32.500 0.038 0.000 0.718 330 K HN 0.137 nan 8.250 nan 0.000 0.442 331 L N 0.645 121.892 121.223 0.041 0.000 2.046 331 L HA -0.196 4.162 4.340 0.031 0.000 0.208 331 L C 2.319 179.320 176.870 0.217 0.000 1.077 331 L CA 0.897 55.823 54.840 0.143 0.000 0.747 331 L CB -0.462 41.603 42.059 0.010 0.000 0.896 331 L HN -0.016 nan 8.230 nan 0.000 0.432 332 V N -0.032 119.955 119.914 0.121 0.000 2.343 332 V HA -0.295 3.843 4.120 0.031 0.000 0.247 332 V C 2.732 178.878 176.094 0.086 0.000 1.051 332 V CA 1.807 64.173 62.300 0.110 0.000 1.036 332 V CB -0.855 31.009 31.823 0.067 0.000 0.654 332 V HN 0.490 nan 8.190 nan 0.000 0.451 333 A N -0.175 122.674 122.820 0.049 0.000 1.933 333 A HA -0.244 4.094 4.320 0.031 0.000 0.218 333 A C 1.978 179.542 177.584 -0.034 0.000 1.175 333 A CA 1.982 54.023 52.037 0.007 0.000 0.628 333 A CB -0.591 18.417 19.000 0.013 0.000 0.814 333 A HN 0.537 nan 8.150 nan 0.000 0.444 334 D N -1.056 119.341 120.400 -0.006 0.000 2.117 334 D HA -0.132 4.527 4.640 0.031 0.000 0.197 334 D C 1.581 177.662 176.300 -0.364 0.000 0.987 334 D CA 1.244 55.204 54.000 -0.067 0.000 0.829 334 D CB -0.453 40.428 40.800 0.136 0.000 0.961 334 D HN 0.486 nan 8.370 nan 0.000 0.460 335 F N 1.199 120.749 119.950 -0.666 0.000 2.134 335 F HA -0.175 4.371 4.527 0.031 0.000 0.299 335 F C 2.108 177.624 175.800 -0.474 0.000 1.097 335 F CA 1.168 58.592 58.000 -0.960 0.000 1.264 335 F CB -0.169 38.398 39.000 -0.722 0.000 1.001 335 F HN -0.187 nan 8.300 nan 0.000 0.479 336 M N 0.307 119.683 119.600 -0.374 0.000 2.279 336 M HA -0.060 4.438 4.480 0.031 0.000 0.264 336 M C 2.087 178.178 176.300 -0.348 0.000 1.062 336 M CA 1.408 56.495 55.300 -0.355 0.000 1.099 336 M CB -1.870 30.649 32.600 -0.134 0.000 1.394 336 M HN 0.336 nan 8.290 nan 0.000 0.426 337 A N -0.373 122.267 122.820 -0.299 0.000 2.337 337 A HA 0.102 4.440 4.320 0.031 0.000 0.227 337 A C 0.640 178.063 177.584 -0.268 0.000 1.259 337 A CA -0.008 51.894 52.037 -0.226 0.000 0.870 337 A CB -0.106 18.809 19.000 -0.142 0.000 0.927 337 A HN 0.408 nan 8.150 nan 0.000 0.497 338 K N -0.800 119.345 120.400 -0.425 0.000 3.192 338 K HA -0.142 4.197 4.320 0.031 0.000 0.278 338 K C 0.265 176.703 176.600 -0.270 0.000 1.164 338 K CA 0.962 57.015 56.287 -0.390 0.000 0.816 338 K CB -1.726 30.611 32.500 -0.272 0.000 1.256 338 K HN 0.475 nan 8.250 nan 0.000 0.497 339 K N 0.032 120.254 120.400 -0.297 0.000 2.305 339 K HA 0.080 4.418 4.320 0.031 0.000 0.199 339 K C 1.081 177.708 176.600 0.046 0.000 1.047 339 K CA 0.995 57.228 56.287 -0.090 0.000 0.976 339 K CB -0.106 32.400 32.500 0.010 0.000 0.765 339 K HN 0.449 nan 8.250 nan 0.000 0.474 340 F N -2.210 117.701 119.950 -0.065 0.000 2.685 340 F HA 0.718 5.264 4.527 0.033 0.000 0.315 340 F C -1.279 174.487 175.800 -0.057 0.000 1.126 340 F CA -2.030 55.928 58.000 -0.069 0.000 0.950 340 F CB 0.873 39.752 39.000 -0.201 0.000 1.360 340 F HN -0.227 nan 8.300 nan 0.000 0.469 341 A N 1.356 124.315 122.820 0.233 0.000 2.350 341 A HA 0.788 5.127 4.320 0.031 0.000 0.324 341 A C -0.543 177.155 177.584 0.190 0.000 1.118 341 A CA -0.725 51.419 52.037 0.180 0.000 0.783 341 A CB 1.240 20.310 19.000 0.117 0.000 1.236 341 A HN 0.974 nan 8.150 nan 0.000 0.457 342 L N 0.342 121.674 121.223 0.181 0.000 2.642 342 L HA 0.111 4.470 4.340 0.031 0.000 0.233 342 L C 1.057 177.958 176.870 0.051 0.000 1.077 342 L CA 0.072 54.930 54.840 0.030 0.000 0.879 342 L CB -0.071 41.865 42.059 -0.204 0.000 1.151 342 L HN 0.645 nan 8.230 nan 0.000 0.495 343 D N 1.247 121.697 120.400 0.084 0.000 2.158 343 D HA -0.151 4.507 4.640 0.031 0.000 0.197 343 D C -0.604 175.725 176.300 0.048 0.000 0.995 343 D CA 1.428 55.461 54.000 0.056 0.000 0.846 343 D CB -1.259 39.573 40.800 0.053 0.000 0.941 343 D HN 0.253 nan 8.370 nan 0.000 0.456 344 P HA -0.055 nan 4.420 nan 0.000 0.221 344 P C 1.488 178.825 177.300 0.063 0.000 1.145 344 P CA 0.712 63.849 63.100 0.062 0.000 0.795 344 P CB -0.043 31.705 31.700 0.080 0.000 0.775 345 L N -1.879 119.385 121.223 0.068 0.000 2.341 345 L HA 0.071 4.430 4.340 0.031 0.000 0.214 345 L C 1.074 177.974 176.870 0.050 0.000 1.115 345 L CA 0.272 55.153 54.840 0.069 0.000 0.820 345 L CB -0.351 41.758 42.059 0.084 0.000 0.944 345 L HN -0.096 nan 8.230 nan 0.000 0.452 346 I N 0.741 121.332 120.570 0.034 0.000 2.287 346 I HA 0.025 4.214 4.170 0.031 0.000 0.290 346 I C 1.311 177.431 176.117 0.004 0.000 1.069 346 I CA -0.077 61.236 61.300 0.022 0.000 1.237 346 I CB 1.277 39.282 38.000 0.008 0.000 1.418 346 I HN 0.093 nan 8.210 nan 0.000 0.481 347 T N 0.663 115.232 114.554 0.025 0.000 3.040 347 T HA 0.172 4.540 4.350 0.031 0.000 0.252 347 T C 0.431 174.931 174.700 -0.333 0.000 1.064 347 T CA 0.423 62.479 62.100 -0.073 0.000 1.110 347 T CB 0.023 68.931 68.868 0.067 0.000 0.921 347 T HN 0.490 nan 8.240 nan 0.000 0.480 348 H N 0.252 119.309 119.070 -0.023 0.000 2.930 348 H HA 0.658 5.232 4.556 0.031 0.000 0.371 348 H C -1.142 174.164 175.328 -0.036 0.000 1.169 348 H CA -0.974 55.056 56.048 -0.030 0.000 1.157 348 H CB 2.335 32.074 29.762 -0.039 0.000 1.789 348 H HN 0.248 nan 8.280 nan 0.000 0.547 349 V N 1.028 120.980 119.914 0.062 0.000 2.638 349 V HA 0.758 4.896 4.120 0.031 0.000 0.306 349 V C -0.996 175.103 176.094 0.009 0.000 1.052 349 V CA -0.658 61.653 62.300 0.018 0.000 0.885 349 V CB 1.526 33.347 31.823 -0.002 0.000 0.999 349 V HN 0.582 nan 8.190 nan 0.000 0.424 350 L N 4.767 125.979 121.223 -0.020 0.000 2.424 350 L HA 0.679 5.038 4.340 0.031 0.000 0.258 350 L C -2.559 174.274 176.870 -0.063 0.000 0.995 350 L CA -1.977 52.840 54.840 -0.039 0.000 0.821 350 L CB 3.502 45.528 42.059 -0.056 0.000 1.383 350 L HN 0.460 nan 8.230 nan 0.000 0.410 351 P HA -0.011 nan 4.420 nan 0.000 0.272 351 P C 0.576 177.812 177.300 -0.107 0.000 1.223 351 P CA -0.197 62.863 63.100 -0.066 0.000 0.784 351 P CB 0.661 32.338 31.700 -0.039 0.000 0.923 352 F N 2.523 122.273 119.950 -0.333 0.000 2.154 352 F HA -0.232 4.313 4.527 0.030 0.000 0.301 352 F C 1.666 177.310 175.800 -0.261 0.000 1.087 352 F CA 1.933 59.668 58.000 -0.442 0.000 1.274 352 F CB -0.727 37.846 39.000 -0.710 0.000 1.009 352 F HN 0.274 nan 8.300 nan 0.000 0.485 353 E N 0.198 120.226 120.200 -0.286 0.000 2.265 353 E HA -0.157 4.211 4.350 0.031 0.000 0.196 353 E C 1.316 177.748 176.600 -0.281 0.000 0.996 353 E CA 1.149 57.360 56.400 -0.316 0.000 0.832 353 E CB -0.294 29.334 29.700 -0.120 0.000 0.756 353 E HN 0.392 nan 8.360 nan 0.000 0.491 354 K N 0.283 120.546 120.400 -0.229 0.000 2.577 354 K HA 0.212 4.551 4.320 0.031 0.000 0.210 354 K C 1.271 177.761 176.600 -0.184 0.000 1.048 354 K CA -0.176 56.013 56.287 -0.164 0.000 1.188 354 K CB 0.117 32.555 32.500 -0.102 0.000 0.910 354 K HN 0.135 nan 8.250 nan 0.000 0.483 355 I N 1.197 121.582 120.570 -0.308 0.000 2.185 355 I HA -0.418 3.771 4.170 0.031 0.000 0.246 355 I C 1.512 177.606 176.117 -0.039 0.000 1.088 355 I CA 1.585 62.718 61.300 -0.279 0.000 1.347 355 I CB 0.117 37.766 38.000 -0.585 0.000 1.041 355 I HN 0.364 nan 8.210 nan 0.000 0.415 356 N N 0.579 119.259 118.700 -0.033 0.000 2.120 356 N HA -0.265 4.493 4.740 0.031 0.000 0.188 356 N C 1.739 177.297 175.510 0.080 0.000 1.024 356 N CA 1.661 54.760 53.050 0.080 0.000 0.852 356 N CB -0.401 38.106 38.487 0.034 0.000 1.003 356 N HN 0.568 nan 8.380 nan 0.000 0.424 357 E N 0.585 120.788 120.200 0.005 0.000 2.085 357 E HA -0.141 4.227 4.350 0.031 0.000 0.194 357 E C 1.946 178.529 176.600 -0.028 0.000 0.994 357 E CA 1.361 57.753 56.400 -0.013 0.000 0.801 357 E CB -0.272 29.406 29.700 -0.037 0.000 0.743 357 E HN 0.336 nan 8.360 nan 0.000 0.453 358 G N -0.110 108.664 108.800 -0.044 0.000 2.422 358 G HA2 -0.245 3.733 3.960 0.031 0.000 0.218 358 G HA3 -0.245 3.733 3.960 0.031 0.000 0.218 358 G C 1.219 176.030 174.900 -0.149 0.000 1.146 358 G CA 0.660 45.689 45.100 -0.118 0.000 0.769 358 G HN 0.257 nan 8.290 nan 0.000 0.547 359 F N 1.551 121.462 119.950 -0.066 0.000 2.186 359 F HA 0.024 4.569 4.527 0.030 0.000 0.299 359 F C 2.418 178.208 175.800 -0.017 0.000 1.090 359 F CA 1.244 59.241 58.000 -0.004 0.000 1.307 359 F CB -0.043 39.011 39.000 0.089 0.000 1.019 359 F HN 0.065 nan 8.300 nan 0.000 0.489 360 D N 0.310 120.780 120.400 0.118 0.000 2.123 360 D HA -0.170 4.489 4.640 0.031 0.000 0.196 360 D C 2.463 178.748 176.300 -0.026 0.000 0.992 360 D CA 1.167 55.191 54.000 0.041 0.000 0.833 360 D CB -0.606 40.205 40.800 0.017 0.000 0.954 360 D HN 0.252 nan 8.370 nan 0.000 0.455 361 L N 0.084 121.252 121.223 -0.092 0.000 2.046 361 L HA -0.166 4.193 4.340 0.031 0.000 0.208 361 L C 2.442 179.223 176.870 -0.149 0.000 1.077 361 L CA 0.506 55.238 54.840 -0.180 0.000 0.747 361 L CB -0.320 41.530 42.059 -0.348 0.000 0.896 361 L HN 0.066 nan 8.230 nan 0.000 0.432 362 L N -0.042 121.097 121.223 -0.141 0.000 2.017 362 L HA -0.192 4.166 4.340 0.031 0.000 0.208 362 L C 2.706 179.553 176.870 -0.040 0.000 1.073 362 L CA 1.726 56.500 54.840 -0.110 0.000 0.745 362 L CB -0.412 41.548 42.059 -0.165 0.000 0.894 362 L HN 0.066 nan 8.230 nan 0.000 0.432 363 R N -0.569 119.931 120.500 -0.000 0.000 2.120 363 R HA -0.099 4.260 4.340 0.031 0.000 0.234 363 R C 2.291 178.598 176.300 0.012 0.000 1.123 363 R CA 1.373 57.491 56.100 0.029 0.000 0.975 363 R CB -0.592 29.745 30.300 0.062 0.000 0.866 363 R HN 0.646 nan 8.270 nan 0.000 0.446 364 S N -0.877 114.819 115.700 -0.007 0.000 2.515 364 S HA 0.063 4.552 4.470 0.031 0.000 0.231 364 S C 1.541 176.133 174.600 -0.013 0.000 0.987 364 S CA 0.606 58.800 58.200 -0.010 0.000 0.936 364 S CB 0.409 63.596 63.200 -0.021 0.000 0.766 364 S HN 0.536 nan 8.310 nan 0.000 0.528 365 G N 0.993 109.783 108.800 -0.016 0.000 2.195 365 G HA2 -0.283 3.695 3.960 0.031 0.000 0.246 365 G HA3 -0.283 3.695 3.960 0.031 0.000 0.246 365 G C 0.627 175.518 174.900 -0.015 0.000 0.984 365 G CA 0.359 45.451 45.100 -0.013 0.000 0.633 365 G HN 0.553 nan 8.290 nan 0.000 0.525 366 E N 0.516 120.698 120.200 -0.028 0.000 2.152 366 E HA 0.136 4.505 4.350 0.031 0.000 0.192 366 E C 1.630 178.248 176.600 0.030 0.000 0.983 366 E CA 0.981 57.376 56.400 -0.009 0.000 0.818 366 E CB 0.044 29.717 29.700 -0.044 0.000 0.758 366 E HN 0.709 nan 8.360 nan 0.000 0.467 367 S N -0.641 115.031 115.700 -0.046 0.000 2.681 367 S HA 0.359 4.848 4.470 0.031 0.000 0.299 367 S C 0.624 175.246 174.600 0.036 0.000 1.113 367 S CA -0.956 57.245 58.200 0.003 0.000 1.013 367 S CB 1.575 64.658 63.200 -0.195 0.000 1.076 367 S HN -0.106 nan 8.310 nan 0.000 0.534 368 I N 0.083 120.702 120.570 0.082 0.000 4.518 368 I HA 0.339 4.527 4.170 0.031 0.000 0.231 368 I C 0.657 176.792 176.117 0.030 0.000 1.003 368 I CA 0.372 61.704 61.300 0.053 0.000 1.610 368 I CB -0.626 37.413 38.000 0.066 0.000 1.481 368 I HN 0.530 nan 8.210 nan 0.000 0.462 369 R N 1.411 121.938 120.500 0.045 0.000 2.387 369 R HA 0.419 4.777 4.340 0.031 0.000 0.314 369 R C -0.894 175.429 176.300 0.038 0.000 0.958 369 R CA -0.287 55.824 56.100 0.018 0.000 0.846 369 R CB 1.286 31.599 30.300 0.021 0.000 1.147 369 R HN 0.218 nan 8.270 nan 0.000 0.447 370 T N 4.213 118.758 114.554 -0.015 0.000 2.771 370 T HA 0.393 4.761 4.350 0.031 0.000 0.291 370 T C 0.509 175.189 174.700 -0.032 0.000 0.954 370 T CA -0.405 61.688 62.100 -0.011 0.000 1.045 370 T CB 0.720 69.539 68.868 -0.082 0.000 0.917 370 T HN 0.192 nan 8.240 nan 0.000 0.484 371 I N 4.491 125.053 120.570 -0.013 0.000 2.321 371 I HA 0.329 4.517 4.170 0.031 0.000 0.291 371 I C 0.094 176.186 176.117 -0.043 0.000 0.998 371 I CA -0.805 60.484 61.300 -0.019 0.000 1.227 371 I CB 0.855 38.850 38.000 -0.008 0.000 1.368 371 I HN 0.481 nan 8.210 nan 0.000 0.466 372 L N 5.962 127.145 121.223 -0.067 0.000 2.289 372 L HA 0.414 4.772 4.340 0.031 0.000 0.285 372 L C 0.369 177.127 176.870 -0.187 0.000 1.049 372 L CA -0.256 54.503 54.840 -0.134 0.000 0.804 372 L CB 1.240 43.199 42.059 -0.167 0.000 1.195 372 L HN 0.538 nan 8.230 nan 0.000 0.428 373 T N 2.803 117.252 114.554 -0.175 0.000 2.794 373 T HA 0.499 4.868 4.350 0.031 0.000 0.280 373 T C -0.073 174.507 174.700 -0.201 0.000 0.987 373 T CA -0.306 61.718 62.100 -0.126 0.000 0.993 373 T CB 0.701 69.549 68.868 -0.033 0.000 0.939 373 T HN 0.088 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.939 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.545 4.527 0.031 0.000 0.279 374 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 374 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574