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 1hsz_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 T N -0.271 114.254 114.554 -0.048 0.000 2.969 2 T HA 0.511 4.957 4.350 0.161 0.000 0.258 2 T C 0.709 175.370 174.700 -0.065 0.000 0.962 2 T CA 0.514 62.566 62.100 -0.079 0.000 0.903 2 T CB 0.056 68.839 68.868 -0.142 0.000 1.177 2 T HN 1.028 nan 8.240 nan 0.000 0.511 3 A N 1.294 124.088 122.820 -0.043 0.000 2.546 3 A HA 0.509 4.925 4.320 0.161 0.000 0.243 3 A C 1.796 179.358 177.584 -0.036 0.000 1.063 3 A CA 0.557 52.574 52.037 -0.035 0.000 0.757 3 A CB -1.112 17.873 19.000 -0.024 0.000 0.991 3 A HN 1.519 nan 8.150 nan 0.000 0.503 4 G N 1.863 110.641 108.800 -0.038 0.000 2.184 4 G HA2 -0.250 3.807 3.960 0.161 0.000 0.264 4 G HA3 -0.250 3.807 3.960 0.161 0.000 0.264 4 G C 0.240 175.119 174.900 -0.036 0.000 0.975 4 G CA 1.060 46.139 45.100 -0.036 0.000 0.642 4 G HN 0.893 nan 8.290 nan 0.000 0.536 5 K N -0.469 119.905 120.400 -0.043 0.000 2.340 5 K HA 0.658 5.074 4.320 0.161 0.000 0.244 5 K C 0.069 176.637 176.600 -0.053 0.000 0.973 5 K CA -1.040 55.221 56.287 -0.043 0.000 0.828 5 K CB 2.699 35.174 32.500 -0.042 0.000 1.226 5 K HN 0.004 nan 8.250 nan 0.000 0.437 6 V N 2.971 122.860 119.914 -0.042 0.000 2.521 6 V HA 0.087 4.304 4.120 0.161 0.000 0.286 6 V C 0.344 176.402 176.094 -0.060 0.000 1.034 6 V CA 0.022 62.298 62.300 -0.040 0.000 1.045 6 V CB 0.106 31.919 31.823 -0.016 0.000 0.974 6 V HN 0.543 nan 8.190 nan 0.000 0.480 7 I N 4.787 125.306 120.570 -0.085 0.000 2.396 7 I HA 0.350 4.617 4.170 0.161 0.000 0.292 7 I C 0.159 176.242 176.117 -0.056 0.000 0.999 7 I CA -0.528 60.685 61.300 -0.143 0.000 1.310 7 I CB 1.478 39.282 38.000 -0.326 0.000 1.404 7 I HN 0.527 nan 8.210 nan 0.000 0.496 8 K N 6.842 127.215 120.400 -0.045 0.000 2.265 8 K HA 0.574 4.991 4.320 0.161 0.000 0.267 8 K C -0.914 175.710 176.600 0.041 0.000 0.994 8 K CA -0.304 55.995 56.287 0.020 0.000 0.860 8 K CB 0.950 33.464 32.500 0.022 0.000 1.099 8 K HN 0.812 nan 8.250 nan 0.000 0.448 9 C N 0.882 120.243 119.300 0.101 0.000 3.293 9 C HA 0.642 5.198 4.460 0.161 0.000 0.362 9 C C -1.376 173.719 174.990 0.175 0.000 1.539 9 C CA -1.255 57.859 59.018 0.161 0.000 1.201 9 C CB 1.005 28.902 27.740 0.262 0.000 1.770 9 C HN 0.630 nan 8.230 nan 0.000 0.440 10 K N 1.055 121.586 120.400 0.217 0.000 2.118 10 K HA 0.836 5.253 4.320 0.161 0.000 0.267 10 K C -0.134 176.651 176.600 0.307 0.000 0.991 10 K CA 0.324 56.763 56.287 0.253 0.000 0.916 10 K CB 1.628 34.311 32.500 0.305 0.000 1.041 10 K HN 1.307 nan 8.250 nan 0.000 0.455 11 A N 0.518 123.523 122.820 0.309 0.000 2.604 11 A HA 0.655 5.071 4.320 0.161 0.000 0.295 11 A C -1.527 176.230 177.584 0.288 0.000 1.067 11 A CA -0.683 51.545 52.037 0.319 0.000 0.683 11 A CB 1.503 20.521 19.000 0.030 0.000 1.281 11 A HN 0.567 nan 8.150 nan 0.000 0.407 12 A N 1.154 124.185 122.820 0.352 0.000 2.294 12 A HA 0.588 5.005 4.320 0.161 0.000 0.316 12 A C -0.315 177.279 177.584 0.017 0.000 1.359 12 A CA -0.276 51.786 52.037 0.042 0.000 0.956 12 A CB -0.370 18.476 19.000 -0.257 0.000 1.155 12 A HN 1.282 nan 8.150 nan 0.000 0.544 13 V N 3.359 123.261 119.914 -0.019 0.000 2.481 13 V HA 0.374 4.590 4.120 0.161 0.000 0.286 13 V C -0.213 175.797 176.094 -0.140 0.000 1.042 13 V CA -0.542 61.629 62.300 -0.216 0.000 0.928 13 V CB 1.401 32.885 31.823 -0.566 0.000 0.986 13 V HN 0.760 nan 8.190 nan 0.000 0.462 14 L N 4.207 125.333 121.223 -0.163 0.000 2.295 14 L HA 0.467 4.904 4.340 0.161 0.000 0.281 14 L C -0.107 176.653 176.870 -0.182 0.000 1.018 14 L CA 0.205 54.980 54.840 -0.108 0.000 0.841 14 L CB 1.015 43.035 42.059 -0.065 0.000 1.218 14 L HN 0.734 nan 8.230 nan 0.000 0.424 15 W N 2.893 124.192 121.300 -0.003 0.000 2.737 15 W HA 0.171 4.928 4.660 0.162 0.000 0.262 15 W C 0.346 176.859 176.519 -0.010 0.000 1.282 15 W CA -0.097 57.252 57.345 0.007 0.000 1.386 15 W CB 0.335 29.797 29.460 0.003 0.000 1.099 15 W HN 0.506 nan 8.180 nan 0.000 0.621 16 E N -1.024 119.270 120.200 0.156 0.000 2.407 16 E HA 0.354 4.801 4.350 0.161 0.000 0.279 16 E C -0.517 176.073 176.600 -0.017 0.000 1.012 16 E CA -1.039 55.401 56.400 0.067 0.000 0.800 16 E CB 1.620 31.364 29.700 0.073 0.000 1.276 16 E HN -0.189 nan 8.360 nan 0.000 0.452 17 V N -0.569 119.328 119.914 -0.027 0.000 3.096 17 V HA 0.180 4.396 4.120 0.161 0.000 0.306 17 V C 0.411 176.462 176.094 -0.072 0.000 1.088 17 V CA -0.158 62.106 62.300 -0.060 0.000 1.129 17 V CB -0.144 31.658 31.823 -0.036 0.000 1.014 17 V HN 0.895 nan 8.190 nan 0.000 0.486 18 K N -0.299 120.044 120.400 -0.096 0.000 3.016 18 K HA -0.174 4.243 4.320 0.161 0.000 0.262 18 K C -0.160 176.381 176.600 -0.098 0.000 1.043 18 K CA 1.155 57.388 56.287 -0.090 0.000 0.761 18 K CB -1.151 31.314 32.500 -0.058 0.000 1.230 18 K HN 0.788 nan 8.250 nan 0.000 0.485 19 K N -0.275 120.041 120.400 -0.141 0.000 2.385 19 K HA 0.453 4.870 4.320 0.161 0.000 0.248 19 K C -2.624 173.840 176.600 -0.227 0.000 0.955 19 K CA -2.157 54.055 56.287 -0.126 0.000 0.816 19 K CB 1.737 34.196 32.500 -0.068 0.000 1.250 19 K HN -0.249 nan 8.250 nan 0.000 0.434 20 P HA 0.196 nan 4.420 nan 0.000 0.272 20 P C -0.414 176.743 177.300 -0.239 0.000 1.240 20 P CA -0.223 62.739 63.100 -0.230 0.000 0.791 20 P CB 0.308 31.950 31.700 -0.097 0.000 0.978 21 F N -0.394 119.447 119.950 -0.182 0.000 2.450 21 F HA 0.223 4.846 4.527 0.160 0.000 0.339 21 F C 1.370 177.115 175.800 -0.091 0.000 1.146 21 F CA 0.492 58.391 58.000 -0.169 0.000 1.267 21 F CB 0.521 39.355 39.000 -0.276 0.000 1.178 21 F HN 0.104 nan 8.300 nan 0.000 0.585 22 S N 3.580 119.397 115.700 0.195 0.000 2.566 22 S HA 0.439 5.005 4.470 0.161 0.000 0.324 22 S C -0.676 173.984 174.600 0.100 0.000 1.081 22 S CA -0.867 57.432 58.200 0.165 0.000 1.105 22 S CB -0.034 63.373 63.200 0.345 0.000 0.981 22 S HN 0.361 nan 8.310 nan 0.000 0.464 23 I N 5.513 126.092 120.570 0.015 0.000 2.389 23 I HA 0.276 4.543 4.170 0.161 0.000 0.295 23 I C 0.705 176.861 176.117 0.064 0.000 1.117 23 I CA 0.538 61.823 61.300 -0.024 0.000 1.317 23 I CB -0.628 37.293 38.000 -0.131 0.000 1.431 23 I HN 0.717 nan 8.210 nan 0.000 0.521 24 E N 4.359 124.625 120.200 0.110 0.000 2.393 24 E HA 0.381 4.827 4.350 0.161 0.000 0.265 24 E C -1.095 175.583 176.600 0.130 0.000 0.941 24 E CA -0.990 55.491 56.400 0.135 0.000 0.801 24 E CB 1.791 31.611 29.700 0.200 0.000 1.313 24 E HN 0.319 nan 8.360 nan 0.000 0.435 25 D N 1.740 122.214 120.400 0.124 0.000 2.312 25 D HA 0.257 4.993 4.640 0.161 0.000 0.252 25 D C -0.283 176.088 176.300 0.119 0.000 1.150 25 D CA 0.017 54.086 54.000 0.115 0.000 0.870 25 D CB 1.430 42.288 40.800 0.096 0.000 1.153 25 D HN 0.237 nan 8.370 nan 0.000 0.457 26 V N -0.286 119.697 119.914 0.116 0.000 3.102 26 V HA 0.705 4.921 4.120 0.161 0.000 0.312 26 V C -0.576 175.599 176.094 0.135 0.000 1.135 26 V CA -1.006 61.364 62.300 0.117 0.000 1.022 26 V CB 2.306 34.173 31.823 0.073 0.000 1.056 26 V HN 0.174 nan 8.190 nan 0.000 0.436 27 E N 0.990 121.282 120.200 0.153 0.000 2.183 27 E HA 0.733 5.180 4.350 0.161 0.000 0.271 27 E C -1.136 175.575 176.600 0.186 0.000 0.919 27 E CA -0.581 55.897 56.400 0.129 0.000 0.781 27 E CB 2.139 31.893 29.700 0.089 0.000 1.140 27 E HN 0.674 nan 8.360 nan 0.000 0.402 28 V N 2.223 122.209 119.914 0.120 0.000 2.349 28 V HA 0.597 4.813 4.120 0.161 0.000 0.284 28 V C 0.071 176.152 176.094 -0.021 0.000 1.014 28 V CA -1.079 61.263 62.300 0.071 0.000 0.826 28 V CB 1.254 33.155 31.823 0.130 0.000 1.009 28 V HN 0.849 nan 8.190 nan 0.000 0.431 29 A N 8.238 131.024 122.820 -0.057 0.000 2.466 29 A HA 0.592 5.008 4.320 0.161 0.000 0.238 29 A C -1.955 175.592 177.584 -0.062 0.000 1.074 29 A CA -0.873 51.133 52.037 -0.052 0.000 0.774 29 A CB -0.159 18.810 19.000 -0.052 0.000 1.015 29 A HN 0.629 nan 8.150 nan 0.000 0.498 30 P HA 0.171 nan 4.420 nan 0.000 0.270 30 P C -2.681 174.588 177.300 -0.052 0.000 1.223 30 P CA -1.037 62.034 63.100 -0.049 0.000 0.785 30 P CB -0.322 31.352 31.700 -0.044 0.000 0.923 31 P HA 0.173 nan 4.420 nan 0.000 0.276 31 P C 0.015 177.284 177.300 -0.053 0.000 1.235 31 P CA 0.118 63.188 63.100 -0.049 0.000 0.772 31 P CB 0.857 32.533 31.700 -0.039 0.000 0.871 32 K N 1.610 121.980 120.400 -0.050 0.000 2.136 32 K HA 0.401 4.818 4.320 0.161 0.000 0.237 32 K C 0.686 177.248 176.600 -0.064 0.000 1.048 32 K CA -0.548 55.712 56.287 -0.045 0.000 0.880 32 K CB 0.207 32.691 32.500 -0.026 0.000 1.105 32 K HN 0.522 nan 8.250 nan 0.000 0.507 33 A N 0.747 123.517 122.820 -0.084 0.000 2.531 33 A HA 0.038 4.454 4.320 0.161 0.000 0.236 33 A C -0.429 177.072 177.584 -0.139 0.000 1.062 33 A CA 0.359 52.255 52.037 -0.235 0.000 0.760 33 A CB -0.772 18.067 19.000 -0.268 0.000 0.995 33 A HN 0.833 nan 8.150 nan 0.000 0.501 34 Y N -1.354 118.929 120.300 -0.028 0.000 4.798 34 Y HA -0.225 4.422 4.550 0.162 0.000 0.237 34 Y C 0.457 176.337 175.900 -0.034 0.000 1.017 34 Y CA 1.334 59.416 58.100 -0.030 0.000 2.010 34 Y CB -2.076 36.366 38.460 -0.031 0.000 1.582 34 Y HN 0.804 nan 8.280 nan 0.000 0.621 35 E N -0.104 120.111 120.200 0.026 0.000 2.221 35 E HA 0.723 5.169 4.350 0.161 0.000 0.268 35 E C -0.791 175.804 176.600 -0.010 0.000 0.933 35 E CA -1.145 55.259 56.400 0.007 0.000 0.809 35 E CB 2.745 32.435 29.700 -0.017 0.000 1.190 35 E HN -0.057 nan 8.360 nan 0.000 0.406 36 V N 2.154 122.067 119.914 -0.002 0.000 2.483 36 V HA 0.352 4.569 4.120 0.161 0.000 0.297 36 V C -0.327 175.772 176.094 0.009 0.000 1.027 36 V CA -0.755 61.545 62.300 0.000 0.000 0.855 36 V CB 1.536 33.362 31.823 0.005 0.000 0.995 36 V HN 0.541 nan 8.190 nan 0.000 0.424 37 R N 4.444 124.953 120.500 0.015 0.000 2.254 37 R HA 0.711 5.148 4.340 0.161 0.000 0.318 37 R C -1.100 175.237 176.300 0.061 0.000 1.031 37 R CA -0.282 55.846 56.100 0.047 0.000 0.905 37 R CB 0.778 31.110 30.300 0.053 0.000 1.050 37 R HN 0.709 nan 8.270 nan 0.000 0.456 38 I N 3.581 124.184 120.570 0.055 0.000 2.509 38 I HA 0.277 4.544 4.170 0.161 0.000 0.293 38 I C -0.299 175.733 176.117 -0.141 0.000 1.020 38 I CA -0.858 60.428 61.300 -0.022 0.000 1.088 38 I CB 2.061 40.025 38.000 -0.060 0.000 1.267 38 I HN 0.454 nan 8.210 nan 0.000 0.430 39 K N 6.196 126.436 120.400 -0.267 0.000 2.262 39 K HA 0.363 4.780 4.320 0.161 0.000 0.282 39 K C -0.553 175.721 176.600 -0.543 0.000 1.066 39 K CA -0.706 55.166 56.287 -0.693 0.000 0.901 39 K CB 0.855 33.060 32.500 -0.490 0.000 1.089 39 K HN 0.447 nan 8.250 nan 0.000 0.476 40 M N 4.537 123.699 119.600 -0.730 0.000 2.228 40 M HA 0.033 4.609 4.480 0.161 0.000 0.351 40 M C 0.026 175.910 176.300 -0.693 0.000 1.233 40 M CA 0.275 55.084 55.300 -0.819 0.000 1.129 40 M CB 1.440 33.180 32.600 -1.433 0.000 1.604 40 M HN 0.561 nan 8.290 nan 0.000 0.457 41 V N 2.611 122.299 119.914 -0.376 0.000 3.090 41 V HA 0.565 4.782 4.120 0.161 0.000 0.237 41 V C 0.122 176.308 176.094 0.154 0.000 1.209 41 V CA 0.708 62.956 62.300 -0.085 0.000 1.209 41 V CB 0.408 32.190 31.823 -0.068 0.000 0.971 41 V HN 0.896 nan 8.190 nan 0.000 0.477 42 A N -0.256 122.629 122.820 0.108 0.000 2.520 42 A HA 0.765 5.182 4.320 0.161 0.000 0.298 42 A C -1.561 176.147 177.584 0.207 0.000 1.051 42 A CA -0.331 51.836 52.037 0.216 0.000 0.690 42 A CB 2.122 21.181 19.000 0.098 0.000 1.281 42 A HN 0.037 nan 8.150 nan 0.000 0.402 43 V N 1.088 121.180 119.914 0.296 0.000 2.686 43 V HA 0.729 4.946 4.120 0.161 0.000 0.306 43 V C 0.686 176.892 176.094 0.187 0.000 1.065 43 V CA -0.145 62.314 62.300 0.265 0.000 0.894 43 V CB 2.051 34.163 31.823 0.482 0.000 1.004 43 V HN 1.379 nan 8.190 nan 0.000 0.424 44 G N 3.254 112.119 108.800 0.109 0.000 2.400 44 G HA2 0.667 4.724 3.960 0.161 0.000 0.301 44 G HA3 0.667 4.724 3.960 0.161 0.000 0.301 44 G C -0.567 174.365 174.900 0.053 0.000 1.154 44 G CA -0.619 44.512 45.100 0.052 0.000 0.852 44 G HN 0.646 nan 8.290 nan 0.000 0.511 45 I N 1.291 121.846 120.570 -0.025 0.000 2.291 45 I HA 0.160 4.426 4.170 0.161 0.000 0.292 45 I C 0.344 176.378 176.117 -0.138 0.000 1.064 45 I CA -0.345 60.892 61.300 -0.105 0.000 1.269 45 I CB 0.823 38.595 38.000 -0.379 0.000 1.418 45 I HN 0.306 nan 8.210 nan 0.000 0.485 46 C N 6.412 125.667 119.300 -0.075 0.000 2.370 46 C HA 0.339 4.895 4.460 0.161 0.000 0.354 46 C C 1.955 176.933 174.990 -0.020 0.000 1.218 46 C CA -0.611 58.376 59.018 -0.051 0.000 2.154 46 C CB 1.263 28.961 27.740 -0.070 0.000 2.391 46 C HN 0.927 nan 8.230 nan 0.000 0.540 47 R N 1.661 122.120 120.500 -0.068 0.000 2.193 47 R HA -0.058 4.379 4.340 0.161 0.000 0.229 47 R C 1.850 177.944 176.300 -0.342 0.000 1.110 47 R CA 2.440 58.435 56.100 -0.175 0.000 0.988 47 R CB -0.829 29.366 30.300 -0.175 0.000 0.871 47 R HN 0.908 nan 8.270 nan 0.000 0.458 48 T N 0.685 115.172 114.554 -0.113 0.000 2.867 48 T HA -0.081 4.366 4.350 0.161 0.000 0.268 48 T C 0.953 175.763 174.700 0.183 0.000 1.057 48 T CA 1.473 63.573 62.100 -0.001 0.000 1.136 48 T CB -0.200 68.673 68.868 0.009 0.000 0.874 48 T HN 0.344 nan 8.240 nan 0.000 0.466 49 D N 1.147 121.731 120.400 0.307 0.000 2.097 49 D HA -0.106 4.630 4.640 0.161 0.000 0.197 49 D C 1.930 178.430 176.300 0.335 0.000 0.984 49 D CA 1.162 55.345 54.000 0.306 0.000 0.826 49 D CB -0.360 40.769 40.800 0.548 0.000 0.973 49 D HN 0.356 nan 8.370 nan 0.000 0.460 50 D N 0.032 120.673 120.400 0.402 0.000 2.149 50 D HA -0.191 4.546 4.640 0.161 0.000 0.198 50 D C 1.883 178.331 176.300 0.246 0.000 0.990 50 D CA 1.053 55.312 54.000 0.432 0.000 0.839 50 D CB 0.062 41.081 40.800 0.364 0.000 0.948 50 D HN 0.128 nan 8.370 nan 0.000 0.460 51 H N -0.563 118.612 119.070 0.174 0.000 2.390 51 H HA -0.096 4.557 4.556 0.161 0.000 0.298 51 H C 2.291 177.655 175.328 0.060 0.000 1.106 51 H CA 1.270 57.380 56.048 0.104 0.000 1.297 51 H CB -0.607 29.215 29.762 0.100 0.000 1.375 51 H HN 0.145 nan 8.280 nan 0.000 0.509 52 V N 0.150 120.160 119.914 0.160 0.000 2.358 52 V HA -0.186 4.031 4.120 0.161 0.000 0.246 52 V C 2.739 178.830 176.094 -0.004 0.000 1.047 52 V CA 1.323 63.644 62.300 0.034 0.000 1.035 52 V CB -0.711 31.036 31.823 -0.127 0.000 0.658 52 V HN 0.199 nan 8.190 nan 0.000 0.452 53 V N 1.230 121.136 119.914 -0.014 0.000 2.287 53 V HA -0.227 3.990 4.120 0.161 0.000 0.248 53 V C 2.553 178.622 176.094 -0.042 0.000 1.053 53 V CA 2.335 64.574 62.300 -0.101 0.000 1.027 53 V CB -1.002 30.722 31.823 -0.165 0.000 0.646 53 V HN 0.749 nan 8.190 nan 0.000 0.447 54 S N -0.210 115.509 115.700 0.032 0.000 2.561 54 S HA 0.225 4.792 4.470 0.161 0.000 0.225 54 S C 1.704 176.313 174.600 0.016 0.000 0.977 54 S CA 0.854 59.069 58.200 0.024 0.000 0.926 54 S CB 0.323 63.561 63.200 0.063 0.000 0.769 54 S HN 1.227 nan 8.310 nan 0.000 0.533 55 G N 1.794 110.606 108.800 0.019 0.000 2.176 55 G HA2 -0.303 3.754 3.960 0.161 0.000 0.253 55 G HA3 -0.303 3.754 3.960 0.161 0.000 0.253 55 G C 0.792 175.698 174.900 0.010 0.000 0.979 55 G CA 0.274 45.379 45.100 0.009 0.000 0.641 55 G HN 0.490 nan 8.290 nan 0.000 0.530 56 N N -0.503 118.209 118.700 0.019 0.000 2.453 56 N HA 0.129 4.965 4.740 0.161 0.000 0.183 56 N C 0.438 175.913 175.510 -0.057 0.000 1.041 56 N CA 1.153 54.180 53.050 -0.039 0.000 0.900 56 N CB 0.064 38.497 38.487 -0.089 0.000 0.961 56 N HN 0.634 nan 8.380 nan 0.000 0.443 57 L N 0.328 121.566 121.223 0.025 0.000 2.439 57 L HA 0.404 4.841 4.340 0.161 0.000 0.270 57 L C -1.116 175.796 176.870 0.070 0.000 0.972 57 L CA -0.675 54.198 54.840 0.054 0.000 0.836 57 L CB 1.899 44.043 42.059 0.143 0.000 1.255 57 L HN -0.330 nan 8.230 nan 0.000 0.404 58 V N 3.580 123.526 119.914 0.053 0.000 2.567 58 V HA 0.786 5.002 4.120 0.161 0.000 0.289 58 V C 0.244 176.380 176.094 0.071 0.000 1.049 58 V CA -0.211 62.116 62.300 0.045 0.000 0.969 58 V CB 1.448 33.285 31.823 0.023 0.000 0.995 58 V HN 0.884 nan 8.190 nan 0.000 0.471 59 T N 4.554 119.140 114.554 0.054 0.000 3.047 59 T HA 0.436 4.883 4.350 0.161 0.000 0.340 59 T C -3.006 171.674 174.700 -0.033 0.000 1.421 59 T CA -0.882 61.257 62.100 0.064 0.000 1.090 59 T CB 2.043 71.033 68.868 0.204 0.000 1.292 59 T HN 0.484 nan 8.240 nan 0.000 0.480 60 P HA 0.365 nan 4.420 nan 0.000 0.266 60 P C -0.850 176.247 177.300 -0.339 0.000 1.195 60 P CA -0.250 62.627 63.100 -0.373 0.000 0.768 60 P CB 0.346 31.568 31.700 -0.796 0.000 0.838 61 L N 4.205 125.345 121.223 -0.138 0.000 2.341 61 L HA 0.526 4.963 4.340 0.161 0.000 0.267 61 L C -2.155 174.841 176.870 0.211 0.000 1.009 61 L CA -2.427 52.444 54.840 0.051 0.000 0.819 61 L CB 1.576 43.660 42.059 0.042 0.000 1.323 61 L HN 0.177 nan 8.230 nan 0.000 0.425 62 P HA 0.207 nan 4.420 nan 0.000 0.269 62 P C -1.012 176.321 177.300 0.055 0.000 1.215 62 P CA -0.097 63.017 63.100 0.024 0.000 0.780 62 P CB 1.117 32.715 31.700 -0.169 0.000 0.898 63 V N 2.691 122.551 119.914 -0.091 0.000 3.178 63 V HA 0.486 4.703 4.120 0.161 0.000 0.302 63 V C -1.481 174.542 176.094 -0.118 0.000 1.262 63 V CA -0.857 61.430 62.300 -0.023 0.000 1.030 63 V CB 2.172 34.018 31.823 0.040 0.000 1.074 63 V HN 0.298 nan 8.190 nan 0.000 0.438 64 I N 5.546 126.045 120.570 -0.118 0.000 2.382 64 I HA 0.392 4.659 4.170 0.161 0.000 0.285 64 I C 0.027 176.112 176.117 -0.055 0.000 1.007 64 I CA -0.259 60.945 61.300 -0.161 0.000 1.142 64 I CB 1.407 39.132 38.000 -0.459 0.000 1.289 64 I HN 0.463 nan 8.210 nan 0.000 0.453 65 L N 5.055 126.236 121.223 -0.070 0.000 2.600 65 L HA 0.745 5.182 4.340 0.161 0.000 0.221 65 L C 0.652 177.167 176.870 -0.591 0.000 1.197 65 L CA -0.580 54.096 54.840 -0.273 0.000 0.838 65 L CB 0.360 42.251 42.059 -0.281 0.000 1.474 65 L HN 0.758 nan 8.230 nan 0.000 0.514 66 G N -0.045 108.261 108.800 -0.823 0.000 3.367 66 G HA2 -0.022 4.034 3.960 0.161 0.000 0.686 66 G HA3 -0.022 4.034 3.960 0.161 0.000 0.686 66 G C -0.444 174.389 174.900 -0.112 0.000 1.146 66 G CA -0.091 44.322 45.100 -1.146 0.000 0.913 66 G HN 1.089 nan 8.290 nan 0.000 0.554 67 H N 0.186 119.178 119.070 -0.130 0.000 3.854 67 H HA 0.271 4.924 4.556 0.161 0.000 0.264 67 H C 0.137 175.493 175.328 0.046 0.000 1.170 67 H CA 0.484 56.535 56.048 0.005 0.000 1.167 67 H CB 0.736 30.492 29.762 -0.009 0.000 1.558 67 H HN 0.582 nan 8.280 nan 0.000 0.751 68 E N 1.572 121.555 120.200 -0.362 0.000 2.063 68 E HA 0.629 5.076 4.350 0.161 0.000 0.265 68 E C -0.992 175.591 176.600 -0.028 0.000 0.919 68 E CA -0.446 55.850 56.400 -0.172 0.000 0.756 68 E CB 0.794 30.343 29.700 -0.251 0.000 1.120 68 E HN 0.515 nan 8.360 nan 0.000 0.414 69 A N 2.848 125.679 122.820 0.017 0.000 2.515 69 A HA 0.914 5.331 4.320 0.161 0.000 0.299 69 A C -1.663 175.917 177.584 -0.006 0.000 1.179 69 A CA -0.203 51.845 52.037 0.018 0.000 0.656 69 A CB 1.478 20.483 19.000 0.008 0.000 1.306 69 A HN 0.615 nan 8.150 nan 0.000 0.459 70 A N -1.084 121.714 122.820 -0.037 0.000 2.517 70 A HA 0.889 5.306 4.320 0.161 0.000 0.297 70 A C -0.169 177.354 177.584 -0.101 0.000 1.050 70 A CA 0.275 52.276 52.037 -0.061 0.000 0.694 70 A CB 1.160 20.122 19.000 -0.063 0.000 1.277 70 A HN 2.532 nan 8.150 nan 0.000 0.400 71 G N 0.239 108.973 108.800 -0.109 0.000 2.815 71 G HA2 0.630 4.687 3.960 0.161 0.000 0.305 71 G HA3 0.630 4.687 3.960 0.161 0.000 0.305 71 G C -1.615 173.219 174.900 -0.109 0.000 1.277 71 G CA -0.529 44.483 45.100 -0.147 0.000 0.795 71 G HN 0.670 nan 8.290 nan 0.000 0.528 72 I N 1.017 121.515 120.570 -0.119 0.000 2.465 72 I HA 0.338 4.605 4.170 0.161 0.000 0.291 72 I C 0.200 176.281 176.117 -0.059 0.000 1.014 72 I CA -0.817 60.438 61.300 -0.075 0.000 1.093 72 I CB 1.524 39.486 38.000 -0.064 0.000 1.267 72 I HN 0.146 nan 8.210 nan 0.000 0.431 73 V N 6.014 125.908 119.914 -0.032 0.000 2.493 73 V HA -0.018 4.198 4.120 0.161 0.000 0.292 73 V C 1.559 177.661 176.094 0.012 0.000 1.016 73 V CA 0.310 62.604 62.300 -0.011 0.000 1.097 73 V CB 0.513 32.330 31.823 -0.010 0.000 0.947 73 V HN 0.849 nan 8.190 nan 0.000 0.479 74 E N 3.719 123.946 120.200 0.045 0.000 2.057 74 E HA -0.004 4.442 4.350 0.161 0.000 0.190 74 E C 0.750 177.376 176.600 0.044 0.000 0.969 74 E CA 1.177 57.629 56.400 0.086 0.000 0.812 74 E CB 0.693 30.520 29.700 0.210 0.000 0.777 74 E HN 0.825 nan 8.360 nan 0.000 0.455 75 S N -0.554 115.164 115.700 0.031 0.000 2.588 75 S HA 0.542 5.109 4.470 0.161 0.000 0.269 75 S C -0.640 173.955 174.600 -0.007 0.000 1.157 75 S CA -0.452 57.750 58.200 0.004 0.000 0.824 75 S CB 1.701 64.897 63.200 -0.006 0.000 1.126 75 S HN 0.198 nan 8.310 nan 0.000 0.464 76 V N -0.733 119.167 119.914 -0.023 0.000 2.735 76 V HA 0.991 5.208 4.120 0.161 0.000 0.310 76 V C 0.514 176.572 176.094 -0.061 0.000 1.061 76 V CA -0.122 62.156 62.300 -0.037 0.000 0.913 76 V CB 1.043 32.843 31.823 -0.037 0.000 1.005 76 V HN 1.396 nan 8.190 nan 0.000 0.428 77 G N 2.650 111.402 108.800 -0.080 0.000 2.616 77 G HA2 0.475 4.531 3.960 0.161 0.000 0.268 77 G HA3 0.475 4.531 3.960 0.161 0.000 0.268 77 G C -0.045 174.753 174.900 -0.169 0.000 1.213 77 G CA -0.207 44.825 45.100 -0.112 0.000 0.926 77 G HN 1.248 nan 8.290 nan 0.000 0.523 78 E N -1.295 118.788 120.200 -0.196 0.000 2.398 78 E HA 0.408 4.855 4.350 0.161 0.000 0.263 78 E C 1.051 177.376 176.600 -0.457 0.000 1.046 78 E CA 0.018 56.277 56.400 -0.235 0.000 0.908 78 E CB 0.622 30.217 29.700 -0.175 0.000 0.963 78 E HN 1.287 nan 8.360 nan 0.000 0.431 79 G N 1.649 110.216 108.800 -0.389 0.000 2.258 79 G HA2 -0.294 3.763 3.960 0.161 0.000 0.233 79 G HA3 -0.294 3.763 3.960 0.161 0.000 0.233 79 G C 0.257 174.994 174.900 -0.272 0.000 1.006 79 G CA -0.019 44.760 45.100 -0.534 0.000 0.620 79 G HN 0.574 nan 8.290 nan 0.000 0.511 80 V N 1.448 121.229 119.914 -0.222 0.000 2.529 80 V HA 0.498 4.714 4.120 0.161 0.000 0.292 80 V C 1.355 177.436 176.094 -0.021 0.000 1.028 80 V CA 1.712 63.978 62.300 -0.057 0.000 1.074 80 V CB 1.332 33.123 31.823 -0.053 0.000 0.958 80 V HN 0.457 nan 8.190 nan 0.000 0.481 81 T N 1.635 116.201 114.554 0.019 0.000 2.969 81 T HA -0.017 4.429 4.350 0.161 0.000 0.258 81 T C 1.626 176.333 174.700 0.012 0.000 0.962 81 T CA 0.709 62.818 62.100 0.014 0.000 0.903 81 T CB 0.100 68.986 68.868 0.030 0.000 1.177 81 T HN 0.891 nan 8.240 nan 0.000 0.511 82 T N 0.320 114.884 114.554 0.016 0.000 3.067 82 T HA 0.350 4.797 4.350 0.161 0.000 0.257 82 T C 0.593 175.294 174.700 0.001 0.000 1.105 82 T CA 0.533 62.638 62.100 0.008 0.000 1.104 82 T CB -0.228 68.646 68.868 0.010 0.000 0.925 82 T HN 0.342 nan 8.240 nan 0.000 0.498 83 V N -1.233 118.681 119.914 -0.001 0.000 3.114 83 V HA 0.856 5.072 4.120 0.161 0.000 0.308 83 V C -1.359 174.729 176.094 -0.009 0.000 1.168 83 V CA -1.551 60.745 62.300 -0.006 0.000 1.015 83 V CB 2.389 34.208 31.823 -0.007 0.000 1.050 83 V HN 0.575 nan 8.190 nan 0.000 0.433 84 K N 1.147 121.541 120.400 -0.010 0.000 2.480 84 K HA 0.776 5.192 4.320 0.161 0.000 0.258 84 K C -3.278 173.316 176.600 -0.009 0.000 0.990 84 K CA -2.135 54.145 56.287 -0.011 0.000 0.857 84 K CB 2.044 34.537 32.500 -0.011 0.000 1.384 84 K HN 0.435 nan 8.250 nan 0.000 0.446 85 P HA -0.030 nan 4.420 nan 0.000 0.264 85 P C 0.516 177.814 177.300 -0.004 0.000 1.183 85 P CA 1.724 64.823 63.100 -0.002 0.000 0.763 85 P CB 0.469 32.168 31.700 -0.001 0.000 0.807 86 G N 1.766 110.563 108.800 -0.004 0.000 2.217 86 G HA2 -0.200 3.857 3.960 0.161 0.000 0.246 86 G HA3 -0.200 3.857 3.960 0.161 0.000 0.246 86 G C 0.060 174.951 174.900 -0.014 0.000 0.990 86 G CA -0.244 44.851 45.100 -0.007 0.000 0.627 86 G HN 0.503 nan 8.290 nan 0.000 0.522 87 D N 1.230 121.621 120.400 -0.016 0.000 2.372 87 D HA 0.414 5.150 4.640 0.161 0.000 0.243 87 D C 0.720 177.003 176.300 -0.028 0.000 1.121 87 D CA 0.267 54.255 54.000 -0.020 0.000 0.898 87 D CB 0.697 41.486 40.800 -0.018 0.000 1.202 87 D HN 0.303 nan 8.370 nan 0.000 0.428 88 K N 0.720 121.100 120.400 -0.032 0.000 2.276 88 K HA 0.425 4.842 4.320 0.161 0.000 0.283 88 K C -0.297 176.278 176.600 -0.042 0.000 1.044 88 K CA -0.582 55.680 56.287 -0.042 0.000 0.944 88 K CB 1.087 33.560 32.500 -0.044 0.000 1.012 88 K HN 0.277 nan 8.250 nan 0.000 0.472 89 V N 0.251 120.137 119.914 -0.047 0.000 3.188 89 V HA 0.605 4.821 4.120 0.161 0.000 0.305 89 V C -0.897 175.174 176.094 -0.039 0.000 1.232 89 V CA -1.102 61.175 62.300 -0.039 0.000 1.043 89 V CB 1.842 33.648 31.823 -0.029 0.000 1.068 89 V HN 0.621 nan 8.190 nan 0.000 0.439 90 I N 3.427 123.983 120.570 -0.024 0.000 2.410 90 I HA 0.487 4.754 4.170 0.161 0.000 0.286 90 I C -2.503 173.631 176.117 0.028 0.000 1.009 90 I CA -2.069 59.229 61.300 -0.003 0.000 1.111 90 I CB 2.844 40.843 38.000 -0.001 0.000 1.262 90 I HN 0.547 nan 8.210 nan 0.000 0.443 91 P HA 0.193 nan 4.420 nan 0.000 0.271 91 P C -1.136 176.247 177.300 0.139 0.000 1.218 91 P CA -0.116 63.028 63.100 0.073 0.000 0.780 91 P CB 0.906 32.647 31.700 0.069 0.000 0.901 92 L N 3.652 124.958 121.223 0.139 0.000 2.305 92 L HA 0.372 4.809 4.340 0.161 0.000 0.284 92 L C 1.644 178.608 176.870 0.157 0.000 1.013 92 L CA -0.806 54.161 54.840 0.212 0.000 0.819 92 L CB 0.861 42.994 42.059 0.123 0.000 1.227 92 L HN 0.355 nan 8.230 nan 0.000 0.417 93 F N 0.021 120.046 119.950 0.125 0.000 2.546 93 F HA 0.088 4.709 4.527 0.157 0.000 0.298 93 F C 0.543 176.342 175.800 -0.002 0.000 1.120 93 F CA 0.036 58.016 58.000 -0.034 0.000 1.456 93 F CB -0.254 38.641 39.000 -0.174 0.000 1.088 93 F HN 0.311 nan 8.300 nan 0.000 0.572 94 T N 2.944 117.234 114.554 -0.441 0.000 2.840 94 T HA 0.417 4.863 4.350 0.161 0.000 0.287 94 T C -2.616 172.048 174.700 -0.061 0.000 0.991 94 T CA -1.502 60.471 62.100 -0.213 0.000 0.964 94 T CB 2.243 70.997 68.868 -0.190 0.000 0.954 94 T HN -0.215 nan 8.240 nan 0.000 0.438 95 P HA 0.360 nan 4.420 nan 0.000 0.289 95 P C -0.744 176.521 177.300 -0.058 0.000 1.299 95 P CA -0.637 62.433 63.100 -0.050 0.000 0.766 95 P CB 0.569 32.235 31.700 -0.058 0.000 1.226 96 Q N -0.204 119.563 119.800 -0.056 0.000 3.605 96 Q HA 0.198 4.634 4.340 0.161 0.000 0.222 96 Q C 0.524 176.493 176.000 -0.051 0.000 0.915 96 Q CA -0.309 55.462 55.803 -0.054 0.000 0.731 96 Q CB -0.420 28.285 28.738 -0.055 0.000 1.423 96 Q HN 0.628 nan 8.270 nan 0.000 0.446 97 C N 0.387 119.651 119.300 -0.060 0.000 2.419 97 C HA 0.214 4.770 4.460 0.161 0.000 0.281 97 C C 1.803 176.758 174.990 -0.057 0.000 1.336 97 C CA 1.059 60.039 59.018 -0.064 0.000 1.770 97 C CB -1.170 26.525 27.740 -0.075 0.000 1.929 97 C HN 1.064 nan 8.230 nan 0.000 0.509 98 G N 0.531 109.302 108.800 -0.048 0.000 2.212 98 G HA2 -0.315 3.741 3.960 0.161 0.000 0.266 98 G HA3 -0.315 3.741 3.960 0.161 0.000 0.266 98 G C 0.913 175.789 174.900 -0.040 0.000 0.978 98 G CA 0.906 45.982 45.100 -0.040 0.000 0.632 98 G HN 0.658 nan 8.290 nan 0.000 0.537 99 K N -0.519 119.852 120.400 -0.049 0.000 2.435 99 K HA 0.260 4.677 4.320 0.161 0.000 0.199 99 K C 1.756 178.329 176.600 -0.044 0.000 1.153 99 K CA 0.429 56.688 56.287 -0.047 0.000 0.974 99 K CB 0.557 33.022 32.500 -0.057 0.000 0.997 99 K HN 0.692 nan 8.250 nan 0.000 0.547 100 C N 0.532 119.803 119.300 -0.048 0.000 2.563 100 C HA 0.304 4.861 4.460 0.161 0.000 0.358 100 C C 1.959 176.929 174.990 -0.034 0.000 1.336 100 C CA -0.771 58.220 59.018 -0.046 0.000 2.454 100 C CB 1.071 28.776 27.740 -0.059 0.000 2.448 100 C HN 0.501 nan 8.230 nan 0.000 0.670 101 R N 0.439 120.922 120.500 -0.029 0.000 2.103 101 R HA -0.098 4.339 4.340 0.161 0.000 0.242 101 R C 1.749 178.041 176.300 -0.013 0.000 1.142 101 R CA 2.428 58.517 56.100 -0.019 0.000 0.960 101 R CB -0.475 29.816 30.300 -0.015 0.000 0.858 101 R HN 0.779 nan 8.270 nan 0.000 0.439 102 V N 0.172 120.077 119.914 -0.015 0.000 2.358 102 V HA -0.294 3.922 4.120 0.161 0.000 0.246 102 V C 2.549 178.641 176.094 -0.005 0.000 1.047 102 V CA 1.746 64.045 62.300 -0.002 0.000 1.035 102 V CB -0.471 31.352 31.823 0.000 0.000 0.658 102 V HN 0.543 nan 8.190 nan 0.000 0.452 103 C N -0.129 119.159 119.300 -0.019 0.000 2.422 103 C HA -0.121 4.436 4.460 0.161 0.000 0.279 103 C C 2.677 177.659 174.990 -0.013 0.000 1.305 103 C CA 0.849 59.856 59.018 -0.019 0.000 1.757 103 C CB -0.996 26.725 27.740 -0.031 0.000 1.962 103 C HN 0.540 nan 8.230 nan 0.000 0.499 104 K N 0.493 120.885 120.400 -0.014 0.000 2.288 104 K HA -0.041 4.376 4.320 0.161 0.000 0.201 104 K C 0.749 177.345 176.600 -0.006 0.000 1.048 104 K CA 0.323 56.603 56.287 -0.011 0.000 0.956 104 K CB -0.153 32.340 32.500 -0.013 0.000 0.746 104 K HN 0.386 nan 8.250 nan 0.000 0.461 105 N N 1.593 120.291 118.700 -0.003 0.000 2.401 105 N HA 0.040 4.877 4.740 0.161 0.000 0.255 105 N C -2.220 173.291 175.510 0.002 0.000 1.110 105 N CA -1.810 51.240 53.050 0.001 0.000 0.949 105 N CB 1.374 39.864 38.487 0.005 0.000 1.110 105 N HN -0.180 nan 8.380 nan 0.000 0.490 106 P HA -0.122 nan 4.420 nan 0.000 0.218 106 P C 0.222 177.521 177.300 -0.002 0.000 1.146 106 P CA 1.302 64.403 63.100 0.001 0.000 0.820 106 P CB 0.371 32.072 31.700 0.000 0.000 0.778 107 E N -0.869 119.331 120.200 -0.001 0.000 2.463 107 E HA 0.105 4.551 4.350 0.161 0.000 0.193 107 E C 0.481 177.081 176.600 0.001 0.000 1.041 107 E CA 0.289 56.686 56.400 -0.005 0.000 0.879 107 E CB 0.037 29.734 29.700 -0.005 0.000 0.997 107 E HN 0.330 nan 8.360 nan 0.000 0.478 108 S N 1.251 116.958 115.700 0.012 0.000 2.600 108 S HA 0.501 5.068 4.470 0.161 0.000 0.300 108 S C 0.399 175.023 174.600 0.041 0.000 1.087 108 S CA -0.831 57.387 58.200 0.030 0.000 0.965 108 S CB 1.632 64.856 63.200 0.039 0.000 1.089 108 S HN 0.092 nan 8.310 nan 0.000 0.496 109 N N -0.542 118.203 118.700 0.075 0.000 2.011 109 N HA -0.033 4.803 4.740 0.161 0.000 0.228 109 N C -0.706 174.888 175.510 0.139 0.000 1.378 109 N CA -0.157 52.942 53.050 0.082 0.000 0.852 109 N CB -0.277 38.258 38.487 0.080 0.000 1.111 109 N HN 0.636 nan 8.380 nan 0.000 0.497 110 Y N 2.980 123.284 120.300 0.008 0.000 2.724 110 Y HA 0.321 4.973 4.550 0.169 0.000 0.354 110 Y C 0.506 176.402 175.900 -0.007 0.000 1.270 110 Y CA -1.467 56.637 58.100 0.007 0.000 1.902 110 Y CB -1.078 37.390 38.460 0.012 0.000 1.981 110 Y HN 0.256 nan 8.280 nan 0.000 0.428 111 C N 4.753 123.995 119.300 -0.097 0.000 2.431 111 C HA -0.099 4.458 4.460 0.161 0.000 0.397 111 C C 1.957 176.774 174.990 -0.288 0.000 1.436 111 C CA -0.058 58.867 59.018 -0.155 0.000 1.596 111 C CB -0.677 26.996 27.740 -0.112 0.000 2.550 111 C HN 0.926 nan 8.230 nan 0.000 0.596 112 L N 4.317 125.415 121.223 -0.208 0.000 2.549 112 L HA -0.046 4.391 4.340 0.161 0.000 0.229 112 L C 2.079 178.837 176.870 -0.188 0.000 1.158 112 L CA 0.949 55.662 54.840 -0.212 0.000 0.842 112 L CB -0.601 41.382 42.059 -0.127 0.000 0.952 112 L HN 0.686 nan 8.230 nan 0.000 0.452 113 K N 0.693 120.994 120.400 -0.164 0.000 2.487 113 K HA 0.034 4.450 4.320 0.161 0.000 0.192 113 K C 0.401 176.921 176.600 -0.132 0.000 1.027 113 K CA -0.063 56.148 56.287 -0.126 0.000 1.054 113 K CB -0.837 31.603 32.500 -0.099 0.000 0.824 113 K HN 0.524 nan 8.250 nan 0.000 0.510 114 N N 0.768 119.347 118.700 -0.200 0.000 2.344 114 N HA -0.099 4.737 4.740 0.161 0.000 0.236 114 N C 0.031 175.478 175.510 -0.104 0.000 1.279 114 N CA 0.225 53.172 53.050 -0.172 0.000 0.882 114 N CB 0.479 38.781 38.487 -0.309 0.000 1.110 114 N HN -0.190 nan 8.380 nan 0.000 0.436 115 D N -0.487 119.884 120.400 -0.048 0.000 2.571 115 D HA 0.125 4.862 4.640 0.161 0.000 0.239 115 D C 0.450 176.750 176.300 0.001 0.000 1.267 115 D CA -0.351 53.636 54.000 -0.020 0.000 0.823 115 D CB 0.053 40.845 40.800 -0.013 0.000 1.056 115 D HN 0.519 nan 8.370 nan 0.000 0.494 116 L N -0.407 120.845 121.223 0.048 0.000 2.185 116 L HA 0.395 4.832 4.340 0.161 0.000 0.198 116 L C 2.201 179.146 176.870 0.124 0.000 1.079 116 L CA 1.889 56.785 54.840 0.093 0.000 0.780 116 L CB -0.923 41.261 42.059 0.208 0.000 0.955 116 L HN 0.087 nan 8.230 nan 0.000 0.462 117 G N -0.066 108.862 108.800 0.212 0.000 2.556 117 G HA2 -0.358 3.699 3.960 0.161 0.000 0.220 117 G HA3 -0.358 3.699 3.960 0.161 0.000 0.220 117 G C 0.910 175.864 174.900 0.090 0.000 1.156 117 G CA 1.144 46.356 45.100 0.186 0.000 0.766 117 G HN 0.517 nan 8.290 nan 0.000 0.583 118 N N 0.230 118.967 118.700 0.061 0.000 2.707 118 N HA 0.246 5.083 4.740 0.161 0.000 0.249 118 N C -3.099 172.431 175.510 0.034 0.000 1.299 118 N CA -1.112 51.962 53.050 0.040 0.000 0.769 118 N CB 1.560 40.065 38.487 0.030 0.000 1.236 118 N HN -0.103 nan 8.380 nan 0.000 0.524 119 P HA 0.021 nan 4.420 nan 0.000 0.260 119 P C 0.314 177.639 177.300 0.042 0.000 1.172 119 P CA 0.207 63.335 63.100 0.046 0.000 0.760 119 P CB 0.662 32.401 31.700 0.065 0.000 0.773 120 R N 2.424 122.959 120.500 0.057 0.000 2.307 120 R HA 0.183 4.619 4.340 0.161 0.000 0.200 120 R C 1.113 177.503 176.300 0.150 0.000 0.893 120 R CA 0.511 56.658 56.100 0.078 0.000 1.042 120 R CB 0.153 30.494 30.300 0.069 0.000 1.059 120 R HN 0.769 nan 8.270 nan 0.000 0.530 121 G N 2.459 111.361 108.800 0.170 0.000 2.272 121 G HA2 -0.288 3.768 3.960 0.161 0.000 0.280 121 G HA3 -0.288 3.768 3.960 0.161 0.000 0.280 121 G C 0.103 175.234 174.900 0.384 0.000 1.067 121 G CA 0.861 46.148 45.100 0.311 0.000 0.902 121 G HN 0.465 nan 8.290 nan 0.000 0.500 122 T N -3.353 111.323 114.554 0.203 0.000 2.696 122 T HA 0.787 5.234 4.350 0.161 0.000 0.291 122 T C 0.421 175.043 174.700 -0.130 0.000 1.095 122 T CA -0.950 61.185 62.100 0.058 0.000 1.026 122 T CB 2.014 70.907 68.868 0.042 0.000 1.390 122 T HN 0.444 nan 8.240 nan 0.000 0.513 123 L N 0.502 121.559 121.223 -0.278 0.000 2.567 123 L HA 0.394 4.831 4.340 0.161 0.000 0.238 123 L C 2.092 178.892 176.870 -0.117 0.000 1.168 123 L CA -0.882 53.806 54.840 -0.252 0.000 0.817 123 L CB 0.337 42.209 42.059 -0.311 0.000 1.409 123 L HN 0.831 nan 8.230 nan 0.000 0.502 124 Q N 0.171 119.918 119.800 -0.089 0.000 2.364 124 Q HA -0.187 4.250 4.340 0.161 0.000 0.209 124 Q C 0.715 176.685 176.000 -0.050 0.000 0.977 124 Q CA 1.237 57.003 55.803 -0.062 0.000 0.885 124 Q CB -0.060 28.643 28.738 -0.059 0.000 0.941 124 Q HN 0.585 nan 8.270 nan 0.000 0.464 125 D N -1.614 118.755 120.400 -0.051 0.000 2.328 125 D HA 0.035 4.771 4.640 0.161 0.000 0.221 125 D C 1.038 177.322 176.300 -0.027 0.000 1.072 125 D CA 0.711 54.691 54.000 -0.034 0.000 0.850 125 D CB 0.203 40.988 40.800 -0.025 0.000 0.922 125 D HN 0.225 nan 8.370 nan 0.000 0.516 126 G N 0.358 109.140 108.800 -0.029 0.000 2.159 126 G HA2 -0.257 3.800 3.960 0.161 0.000 0.256 126 G HA3 -0.257 3.800 3.960 0.161 0.000 0.256 126 G C 0.424 175.324 174.900 -0.000 0.000 0.977 126 G CA 0.743 45.839 45.100 -0.007 0.000 0.652 126 G HN 0.828 nan 8.290 nan 0.000 0.531 127 T N -2.640 111.898 114.554 -0.026 0.000 2.910 127 T HA 0.818 5.265 4.350 0.161 0.000 0.287 127 T C -0.194 174.483 174.700 -0.039 0.000 1.050 127 T CA -0.866 61.223 62.100 -0.018 0.000 1.011 127 T CB 2.252 71.108 68.868 -0.019 0.000 1.195 127 T HN 0.439 nan 8.240 nan 0.000 0.540 128 R N -0.059 120.444 120.500 0.006 0.000 2.711 128 R HA 0.570 5.006 4.340 0.161 0.000 0.284 128 R C 0.773 177.102 176.300 0.049 0.000 0.968 128 R CA -1.100 55.053 56.100 0.088 0.000 0.924 128 R CB 1.297 31.685 30.300 0.147 0.000 1.162 128 R HN 0.417 nan 8.270 nan 0.000 0.465 129 R N 1.327 121.868 120.500 0.069 0.000 2.334 129 R HA 0.202 4.638 4.340 0.161 0.000 0.216 129 R C -0.213 175.946 176.300 -0.236 0.000 0.905 129 R CA 0.306 56.312 56.100 -0.157 0.000 1.064 129 R CB 0.249 30.371 30.300 -0.298 0.000 1.046 129 R HN 0.416 nan 8.270 nan 0.000 0.508 130 F N 0.771 120.762 119.950 0.068 0.000 2.425 130 F HA 0.347 4.971 4.527 0.160 0.000 0.331 130 F C 0.821 176.617 175.800 -0.005 0.000 1.085 130 F CA -0.726 57.268 58.000 -0.010 0.000 1.028 130 F CB 1.846 40.785 39.000 -0.101 0.000 1.177 130 F HN -0.197 nan 8.300 nan 0.000 0.487 131 T N -0.773 113.920 114.554 0.232 0.000 2.916 131 T HA 0.621 5.068 4.350 0.161 0.000 0.305 131 T C -1.460 173.324 174.700 0.140 0.000 1.119 131 T CA -0.923 61.264 62.100 0.145 0.000 1.008 131 T CB 1.456 70.389 68.868 0.108 0.000 1.129 131 T HN 0.884 nan 8.240 nan 0.000 0.480 132 C N 3.339 122.729 119.300 0.150 0.000 2.871 132 C HA 0.653 5.210 4.460 0.161 0.000 0.378 132 C C 0.352 175.498 174.990 0.259 0.000 1.052 132 C CA -0.443 58.692 59.018 0.196 0.000 1.250 132 C CB 0.180 28.031 27.740 0.185 0.000 1.689 132 C HN 1.194 nan 8.230 nan 0.000 0.506 133 R N 3.774 124.393 120.500 0.197 0.000 3.525 133 R HA -0.193 4.244 4.340 0.161 0.000 0.276 133 R C 1.116 177.484 176.300 0.113 0.000 1.116 133 R CA 1.266 57.452 56.100 0.143 0.000 0.745 133 R CB -1.950 28.428 30.300 0.131 0.000 1.185 133 R HN 2.241 nan 8.270 nan 0.000 0.454 134 G N -0.452 108.412 108.800 0.107 0.000 2.143 134 G HA2 -0.354 3.703 3.960 0.161 0.000 0.249 134 G HA3 -0.354 3.703 3.960 0.161 0.000 0.249 134 G C -0.017 174.938 174.900 0.093 0.000 0.981 134 G CA 0.937 46.087 45.100 0.084 0.000 0.665 134 G HN 0.407 nan 8.290 nan 0.000 0.528 135 K N 0.610 121.086 120.400 0.128 0.000 2.385 135 K HA 0.587 5.003 4.320 0.161 0.000 0.248 135 K C -2.659 174.010 176.600 0.115 0.000 0.955 135 K CA -2.159 54.205 56.287 0.129 0.000 0.816 135 K CB 3.022 35.634 32.500 0.186 0.000 1.250 135 K HN 0.000 nan 8.250 nan 0.000 0.434 136 P HA 0.236 nan 4.420 nan 0.000 0.277 136 P C -0.758 176.539 177.300 -0.005 0.000 1.240 136 P CA -0.239 62.883 63.100 0.036 0.000 0.798 136 P CB 0.755 32.451 31.700 -0.006 0.000 0.979 137 I N 1.849 122.421 120.570 0.003 0.000 2.509 137 I HA 0.307 4.574 4.170 0.161 0.000 0.293 137 I C 0.734 176.846 176.117 -0.008 0.000 1.020 137 I CA -0.895 60.377 61.300 -0.047 0.000 1.088 137 I CB 0.944 38.888 38.000 -0.094 0.000 1.267 137 I HN 0.423 nan 8.210 nan 0.000 0.430 138 H N 3.994 123.128 119.070 0.108 0.000 2.607 138 H HA 0.290 4.943 4.556 0.162 0.000 0.367 138 H C 0.045 175.503 175.328 0.217 0.000 1.181 138 H CA 0.274 56.438 56.048 0.194 0.000 1.402 138 H CB 0.687 30.536 29.762 0.146 0.000 1.474 138 H HN 0.396 nan 8.280 nan 0.000 0.596 139 H N 0.900 120.192 119.070 0.371 0.000 2.508 139 H HA 0.206 4.859 4.556 0.161 0.000 0.344 139 H C -0.891 174.644 175.328 0.344 0.000 1.192 139 H CA -0.449 55.812 56.048 0.355 0.000 1.290 139 H CB 1.564 31.487 29.762 0.268 0.000 1.571 139 H HN 0.452 nan 8.280 nan 0.000 0.555 140 F N 1.842 121.931 119.950 0.232 0.000 2.536 140 F HA 0.186 4.810 4.527 0.161 0.000 0.322 140 F C 0.203 176.077 175.800 0.123 0.000 1.144 140 F CA -0.706 57.370 58.000 0.127 0.000 0.924 140 F CB 0.548 39.581 39.000 0.055 0.000 1.181 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 5.973 126.956 121.223 -0.400 0.000 4.137 141 L HA -0.315 4.122 4.340 0.161 0.000 0.421 141 L C 1.204 178.044 176.870 -0.050 0.000 1.162 141 L CA 0.926 55.565 54.840 -0.335 0.000 0.978 141 L CB -2.017 39.674 42.059 -0.613 0.000 1.957 141 L HN 1.215 nan 8.230 nan 0.000 0.978 142 G N -1.049 107.783 108.800 0.054 0.000 2.175 142 G HA2 -0.405 3.651 3.960 0.161 0.000 0.265 142 G HA3 -0.405 3.651 3.960 0.161 0.000 0.265 142 G C 0.724 175.722 174.900 0.163 0.000 0.979 142 G CA 1.487 46.642 45.100 0.092 0.000 0.663 142 G HN 0.669 nan 8.290 nan 0.000 0.533 143 T N -4.152 110.519 114.554 0.196 0.000 3.085 143 T HA 0.431 4.878 4.350 0.161 0.000 0.241 143 T C 1.287 176.128 174.700 0.235 0.000 0.988 143 T CA 1.149 63.367 62.100 0.197 0.000 1.117 143 T CB 0.080 69.047 68.868 0.165 0.000 0.978 143 T HN 1.287 nan 8.240 nan 0.000 0.454 144 S N 2.248 118.093 115.700 0.242 0.000 3.356 144 S HA -0.144 4.422 4.470 0.161 0.000 0.376 144 S C 0.991 175.634 174.600 0.072 0.000 0.924 144 S CA 0.759 59.056 58.200 0.162 0.000 1.316 144 S CB -1.756 61.572 63.200 0.213 0.000 0.922 144 S HN 1.018 nan 8.310 nan 0.000 0.553 145 T N -2.342 112.202 114.554 -0.017 0.000 3.107 145 T HA 0.226 4.672 4.350 0.161 0.000 0.249 145 T C 0.517 175.287 174.700 0.118 0.000 1.096 145 T CA -0.055 62.031 62.100 -0.022 0.000 1.012 145 T CB -0.293 68.560 68.868 -0.025 0.000 0.977 145 T HN 0.584 nan 8.240 nan 0.000 0.527 146 F N 2.593 122.573 119.950 0.050 0.000 2.783 146 F HA 0.465 5.089 4.527 0.162 0.000 0.338 146 F C 0.914 176.713 175.800 -0.001 0.000 1.178 146 F CA -0.789 57.287 58.000 0.127 0.000 1.343 146 F CB -0.081 38.960 39.000 0.069 0.000 1.496 146 F HN 0.192 nan 8.300 nan 0.000 0.583 147 S N -0.156 115.532 115.700 -0.020 0.000 2.533 147 S HA 0.180 4.746 4.470 0.161 0.000 0.271 147 S C 0.474 174.907 174.600 -0.278 0.000 1.143 147 S CA -0.650 57.490 58.200 -0.100 0.000 0.891 147 S CB 1.850 65.012 63.200 -0.063 0.000 1.105 147 S HN 0.441 nan 8.310 nan 0.000 0.468 148 Q N 1.206 120.922 119.800 -0.141 0.000 2.181 148 Q HA -0.037 4.399 4.340 0.161 0.000 0.205 148 Q C -0.646 175.076 176.000 -0.463 0.000 0.980 148 Q CA 1.501 57.164 55.803 -0.232 0.000 0.862 148 Q CB 0.035 28.842 28.738 0.115 0.000 0.905 148 Q HN 0.678 nan 8.270 nan 0.000 0.429 149 Y N -1.527 118.724 120.300 -0.082 0.000 2.457 149 Y HA 0.405 5.052 4.550 0.161 0.000 0.343 149 Y C -0.265 175.689 175.900 0.091 0.000 0.994 149 Y CA -0.749 57.335 58.100 -0.027 0.000 1.031 149 Y CB 2.549 41.018 38.460 0.016 0.000 1.246 149 Y HN -0.322 nan 8.280 nan 0.000 0.449 150 T N 1.973 116.639 114.554 0.187 0.000 2.900 150 T HA 0.714 5.160 4.350 0.161 0.000 0.303 150 T C -1.891 172.882 174.700 0.121 0.000 1.142 150 T CA -0.534 61.714 62.100 0.247 0.000 1.007 150 T CB 1.142 70.149 68.868 0.231 0.000 1.156 150 T HN 0.340 nan 8.240 nan 0.000 0.490 151 V N 3.998 123.950 119.914 0.063 0.000 2.459 151 V HA 0.761 4.977 4.120 0.161 0.000 0.295 151 V C -0.345 175.788 176.094 0.065 0.000 1.029 151 V CA -0.473 61.841 62.300 0.023 0.000 0.874 151 V CB 1.547 33.334 31.823 -0.060 0.000 0.985 151 V HN 0.796 nan 8.190 nan 0.000 0.438 152 V N 2.545 122.481 119.914 0.037 0.000 3.040 152 V HA 0.463 4.680 4.120 0.161 0.000 0.312 152 V C -0.524 175.573 176.094 0.006 0.000 1.115 152 V CA -1.018 61.303 62.300 0.035 0.000 0.998 152 V CB 2.407 34.262 31.823 0.053 0.000 1.042 152 V HN 0.799 nan 8.190 nan 0.000 0.433 153 D N 1.373 121.771 120.400 -0.004 0.000 2.382 153 D HA 0.066 4.803 4.640 0.161 0.000 0.245 153 D C 0.979 177.290 176.300 0.018 0.000 1.120 153 D CA 0.182 54.184 54.000 0.003 0.000 0.890 153 D CB 1.802 42.593 40.800 -0.015 0.000 1.201 153 D HN 0.828 nan 8.370 nan 0.000 0.433 154 E N 2.201 122.425 120.200 0.041 0.000 2.097 154 E HA -0.277 4.169 4.350 0.161 0.000 0.196 154 E C 1.204 177.815 176.600 0.018 0.000 1.000 154 E CA 1.449 57.874 56.400 0.041 0.000 0.804 154 E CB 0.099 29.851 29.700 0.087 0.000 0.740 154 E HN 0.442 nan 8.360 nan 0.000 0.454 155 N N 0.054 118.757 118.700 0.005 0.000 2.571 155 N HA -0.062 4.774 4.740 0.161 0.000 0.189 155 N C 0.551 176.051 175.510 -0.018 0.000 1.154 155 N CA 1.001 54.041 53.050 -0.015 0.000 0.907 155 N CB 0.261 38.727 38.487 -0.035 0.000 0.977 155 N HN 0.161 nan 8.380 nan 0.000 0.449 156 A N -0.497 122.320 122.820 -0.004 0.000 2.594 156 A HA 0.495 4.912 4.320 0.161 0.000 0.287 156 A C -0.463 177.133 177.584 0.020 0.000 1.227 156 A CA -0.430 51.611 52.037 0.007 0.000 0.952 156 A CB 0.427 19.436 19.000 0.014 0.000 1.161 156 A HN 0.064 nan 8.150 nan 0.000 0.524 157 V N 0.638 120.557 119.914 0.008 0.000 2.525 157 V HA 0.693 4.909 4.120 0.161 0.000 0.299 157 V C -0.035 176.055 176.094 -0.006 0.000 1.034 157 V CA -0.493 61.812 62.300 0.007 0.000 0.863 157 V CB 1.363 33.191 31.823 0.007 0.000 0.999 157 V HN 0.482 nan 8.190 nan 0.000 0.423 158 A N 4.223 127.035 122.820 -0.013 0.000 2.317 158 A HA 0.732 5.149 4.320 0.161 0.000 0.327 158 A C -0.303 177.265 177.584 -0.027 0.000 1.178 158 A CA -0.701 51.320 52.037 -0.027 0.000 0.817 158 A CB 1.082 20.055 19.000 -0.044 0.000 1.189 158 A HN 0.794 nan 8.150 nan 0.000 0.489 159 K N 2.975 123.359 120.400 -0.026 0.000 2.234 159 K HA 0.571 4.988 4.320 0.161 0.000 0.282 159 K C -0.539 176.042 176.600 -0.031 0.000 1.039 159 K CA -0.287 55.984 56.287 -0.026 0.000 0.928 159 K CB 0.355 32.844 32.500 -0.019 0.000 1.039 159 K HN 0.728 nan 8.250 nan 0.000 0.470 160 I N -0.431 120.117 120.570 -0.036 0.000 2.957 160 I HA 0.357 4.623 4.170 0.161 0.000 0.310 160 I C -0.236 175.860 176.117 -0.035 0.000 1.063 160 I CA -1.165 60.111 61.300 -0.041 0.000 1.033 160 I CB 1.569 39.533 38.000 -0.059 0.000 1.230 160 I HN 0.560 nan 8.210 nan 0.000 0.447 161 D N 2.719 123.101 120.400 -0.031 0.000 2.752 161 D HA -0.102 4.635 4.640 0.161 0.000 0.225 161 D C 1.171 177.456 176.300 -0.025 0.000 1.104 161 D CA 0.872 54.859 54.000 -0.022 0.000 0.832 161 D CB 1.422 42.213 40.800 -0.014 0.000 1.161 161 D HN 0.771 nan 8.370 nan 0.000 0.505 162 A N 3.901 126.710 122.820 -0.019 0.000 2.125 162 A HA -0.006 4.411 4.320 0.161 0.000 0.219 162 A C 1.869 179.443 177.584 -0.017 0.000 1.156 162 A CA 1.588 53.614 52.037 -0.019 0.000 0.671 162 A CB -0.030 18.961 19.000 -0.015 0.000 0.794 162 A HN 0.611 nan 8.150 nan 0.000 0.459 163 A N -0.578 122.235 122.820 -0.013 0.000 2.308 163 A HA 0.416 4.833 4.320 0.161 0.000 0.217 163 A C 0.938 178.519 177.584 -0.004 0.000 1.216 163 A CA 0.058 52.091 52.037 -0.007 0.000 0.864 163 A CB -0.266 18.733 19.000 -0.003 0.000 0.902 163 A HN 0.251 nan 8.150 nan 0.000 0.499 164 S N 3.029 118.718 115.700 -0.019 0.000 2.525 164 S HA 0.244 4.810 4.470 0.161 0.000 0.285 164 S C -2.426 172.146 174.600 -0.046 0.000 1.283 164 S CA -0.370 57.807 58.200 -0.040 0.000 1.072 164 S CB 0.299 63.447 63.200 -0.086 0.000 0.867 164 S HN 0.385 nan 8.310 nan 0.000 0.492 165 P HA 0.149 nan 4.420 nan 0.000 0.273 165 P C 0.583 177.832 177.300 -0.084 0.000 1.428 165 P CA -0.226 62.859 63.100 -0.025 0.000 0.995 165 P CB 0.284 32.010 31.700 0.042 0.000 1.286 166 L N 2.613 123.796 121.223 -0.067 0.000 2.187 166 L HA -0.185 4.252 4.340 0.161 0.000 0.213 166 L C 2.423 179.261 176.870 -0.053 0.000 1.100 166 L CA 1.507 56.303 54.840 -0.073 0.000 0.765 166 L CB -0.776 41.251 42.059 -0.053 0.000 0.904 166 L HN 0.378 nan 8.230 nan 0.000 0.437 167 E N 0.913 121.096 120.200 -0.027 0.000 2.418 167 E HA -0.181 4.266 4.350 0.161 0.000 0.197 167 E C 1.365 177.955 176.600 -0.016 0.000 1.026 167 E CA 0.960 57.359 56.400 -0.002 0.000 0.862 167 E CB 0.142 29.850 29.700 0.014 0.000 0.799 167 E HN 0.535 nan 8.360 nan 0.000 0.518 168 K N 0.027 120.389 120.400 -0.063 0.000 2.353 168 K HA 0.147 4.564 4.320 0.161 0.000 0.206 168 K C 2.040 178.506 176.600 -0.224 0.000 1.191 168 K CA 0.497 56.733 56.287 -0.084 0.000 0.897 168 K CB 0.084 32.580 32.500 -0.007 0.000 1.283 168 K HN -0.103 nan 8.250 nan 0.000 0.477 169 V N 3.081 122.762 119.914 -0.388 0.000 2.688 169 V HA -0.295 3.921 4.120 0.161 0.000 0.256 169 V C 2.421 178.388 176.094 -0.212 0.000 1.084 169 V CA 2.055 64.075 62.300 -0.467 0.000 1.103 169 V CB -0.745 30.798 31.823 -0.467 0.000 0.688 169 V HN 0.587 nan 8.190 nan 0.000 0.480 170 C N -0.897 118.332 119.300 -0.119 0.000 2.403 170 C HA -0.182 4.374 4.460 0.161 0.000 0.277 170 C C 2.404 177.394 174.990 -0.001 0.000 1.248 170 C CA 0.763 59.756 59.018 -0.041 0.000 1.762 170 C CB -1.770 25.967 27.740 -0.005 0.000 2.014 170 C HN 0.520 nan 8.230 nan 0.000 0.486 171 L N 0.848 122.072 121.223 0.001 0.000 2.127 171 L HA -0.105 4.332 4.340 0.161 0.000 0.211 171 L C 2.756 179.712 176.870 0.144 0.000 1.089 171 L CA 1.622 56.504 54.840 0.071 0.000 0.757 171 L CB -0.705 41.409 42.059 0.092 0.000 0.899 171 L HN 0.377 nan 8.230 nan 0.000 0.434 172 I N 0.211 120.835 120.570 0.090 0.000 2.700 172 I HA -0.185 4.082 4.170 0.161 0.000 0.261 172 I C 2.418 178.655 176.117 0.201 0.000 1.219 172 I CA 1.076 62.470 61.300 0.157 0.000 1.463 172 I CB -0.633 37.373 38.000 0.010 0.000 1.092 172 I HN 0.268 nan 8.210 nan 0.000 0.452 173 G N -0.786 108.118 108.800 0.174 0.000 2.534 173 G HA2 -0.152 3.904 3.960 0.161 0.000 0.217 173 G HA3 -0.152 3.904 3.960 0.161 0.000 0.217 173 G C 1.193 176.324 174.900 0.386 0.000 1.128 173 G CA 0.857 46.113 45.100 0.260 0.000 0.784 173 G HN 0.495 nan 8.290 nan 0.000 0.542 174 C N -2.263 117.209 119.300 0.287 0.000 3.325 174 C HA 0.511 5.067 4.460 0.161 0.000 0.136 174 C C 2.918 178.044 174.990 0.227 0.000 2.671 174 C CA 1.514 60.681 59.018 0.247 0.000 0.876 174 C CB -0.300 27.471 27.740 0.051 0.000 1.359 174 C HN 0.362 nan 8.230 nan 0.000 0.680 175 G N 0.658 109.543 108.800 0.140 0.000 2.574 175 G HA2 -0.297 3.759 3.960 0.161 0.000 0.220 175 G HA3 -0.297 3.759 3.960 0.161 0.000 0.220 175 G C 1.386 176.390 174.900 0.173 0.000 1.173 175 G CA 1.709 46.891 45.100 0.138 0.000 0.772 175 G HN 0.666 nan 8.290 nan 0.000 0.585 176 F N 1.945 121.964 119.950 0.115 0.000 2.113 176 F HA -0.049 4.578 4.527 0.166 0.000 0.297 176 F C 2.959 178.851 175.800 0.152 0.000 1.103 176 F CA 1.925 59.986 58.000 0.100 0.000 1.248 176 F CB -0.187 38.846 39.000 0.056 0.000 0.999 176 F HN 0.166 nan 8.300 nan 0.000 0.475 177 S N -0.255 115.544 115.700 0.166 0.000 2.368 177 S HA -0.187 4.380 4.470 0.161 0.000 0.225 177 S C 1.926 176.723 174.600 0.328 0.000 1.030 177 S CA 1.745 60.063 58.200 0.196 0.000 0.999 177 S CB -0.804 62.568 63.200 0.287 0.000 0.844 177 S HN 0.471 nan 8.310 nan 0.000 0.459 178 T N 1.789 116.534 114.554 0.320 0.000 2.643 178 T HA -0.063 4.384 4.350 0.161 0.000 0.264 178 T C 2.117 176.893 174.700 0.127 0.000 1.045 178 T CA 1.496 63.761 62.100 0.276 0.000 1.155 178 T CB -1.026 67.981 68.868 0.231 0.000 0.863 178 T HN 0.545 nan 8.240 nan 0.000 0.420 179 G N -0.236 108.587 108.800 0.039 0.000 2.459 179 G HA2 -0.251 3.805 3.960 0.161 0.000 0.217 179 G HA3 -0.251 3.805 3.960 0.161 0.000 0.217 179 G C 1.420 176.234 174.900 -0.144 0.000 1.183 179 G CA 0.912 45.982 45.100 -0.049 0.000 0.776 179 G HN 0.525 nan 8.290 nan 0.000 0.552 180 Y N 1.811 121.876 120.300 -0.391 0.000 2.145 180 Y HA -0.044 4.605 4.550 0.165 0.000 0.286 180 Y C 2.842 178.608 175.900 -0.223 0.000 1.145 180 Y CA 1.879 59.714 58.100 -0.442 0.000 1.148 180 Y CB -0.507 37.403 38.460 -0.917 0.000 0.981 180 Y HN 0.135 nan 8.280 nan 0.000 0.507 181 G N -1.431 107.404 108.800 0.058 0.000 2.422 181 G HA2 -0.212 3.844 3.960 0.161 0.000 0.218 181 G HA3 -0.212 3.844 3.960 0.161 0.000 0.218 181 G C 1.800 176.595 174.900 -0.176 0.000 1.140 181 G CA 0.952 45.971 45.100 -0.136 0.000 0.775 181 G HN 0.438 nan 8.290 nan 0.000 0.545 182 S N 0.957 116.618 115.700 -0.064 0.000 2.383 182 S HA -0.055 4.511 4.470 0.161 0.000 0.229 182 S C 2.735 177.366 174.600 0.052 0.000 1.030 182 S CA 1.275 59.496 58.200 0.036 0.000 1.002 182 S CB -0.278 62.995 63.200 0.122 0.000 0.829 182 S HN 0.591 nan 8.310 nan 0.000 0.467 183 A N 0.826 123.521 122.820 -0.208 0.000 1.855 183 A HA 0.048 4.465 4.320 0.161 0.000 0.213 183 A C 2.310 179.728 177.584 -0.276 0.000 1.195 183 A CA 1.253 53.124 52.037 -0.276 0.000 0.610 183 A CB -0.703 17.970 19.000 -0.546 0.000 0.837 183 A HN 0.343 nan 8.150 nan 0.000 0.444 184 V N 0.856 120.530 119.914 -0.401 0.000 2.591 184 V HA -0.129 4.088 4.120 0.161 0.000 0.249 184 V C 1.872 177.802 176.094 -0.272 0.000 1.053 184 V CA 1.885 63.966 62.300 -0.364 0.000 1.068 184 V CB -0.716 30.824 31.823 -0.472 0.000 0.689 184 V HN 0.569 nan 8.190 nan 0.000 0.462 185 N N -0.434 118.092 118.700 -0.290 0.000 2.545 185 N HA 0.046 4.883 4.740 0.161 0.000 0.190 185 N C 1.671 177.095 175.510 -0.144 0.000 1.043 185 N CA 0.938 53.835 53.050 -0.255 0.000 0.879 185 N CB 0.261 38.504 38.487 -0.407 0.000 1.210 185 N HN 0.344 nan 8.380 nan 0.000 0.437 186 V N 1.588 121.444 119.914 -0.096 0.000 2.273 186 V HA 0.061 4.277 4.120 0.161 0.000 0.242 186 V C 2.442 178.543 176.094 0.012 0.000 1.035 186 V CA 1.849 64.137 62.300 -0.020 0.000 1.013 186 V CB -1.015 30.825 31.823 0.028 0.000 0.652 186 V HN 0.236 nan 8.190 nan 0.000 0.452 187 A N -1.373 121.475 122.820 0.046 0.000 1.970 187 A HA -0.029 4.387 4.320 0.161 0.000 0.216 187 A C 1.279 178.814 177.584 -0.082 0.000 1.170 187 A CA 0.834 52.895 52.037 0.041 0.000 0.645 187 A CB -0.353 18.700 19.000 0.088 0.000 0.816 187 A HN 0.572 nan 8.150 nan 0.000 0.447 188 K N -0.617 119.687 120.400 -0.160 0.000 3.244 188 K HA -0.111 4.306 4.320 0.161 0.000 0.270 188 K C -0.512 175.850 176.600 -0.397 0.000 1.016 188 K CA 0.300 56.472 56.287 -0.191 0.000 0.754 188 K CB -1.950 30.511 32.500 -0.066 0.000 1.326 188 K HN 0.262 nan 8.250 nan 0.000 0.465 189 V N 1.685 121.192 119.914 -0.677 0.000 2.644 189 V HA -0.085 4.131 4.120 0.161 0.000 0.305 189 V C 1.307 177.167 176.094 -0.390 0.000 1.053 189 V CA 0.990 62.682 62.300 -1.014 0.000 1.186 189 V CB 0.719 32.189 31.823 -0.589 0.000 0.895 189 V HN 0.508 nan 8.190 nan 0.000 0.490 190 T N 4.761 119.234 114.554 -0.135 0.000 2.922 190 T HA 0.513 4.959 4.350 0.161 0.000 0.285 190 T C -2.625 172.107 174.700 0.053 0.000 1.005 190 T CA -2.198 59.934 62.100 0.054 0.000 1.061 190 T CB 1.558 70.543 68.868 0.195 0.000 1.007 190 T HN 0.440 nan 8.240 nan 0.000 0.502 191 P HA 0.319 nan 4.420 nan 0.000 0.269 191 P C 1.115 178.446 177.300 0.052 0.000 1.209 191 P CA 0.763 63.882 63.100 0.031 0.000 0.776 191 P CB 0.236 31.949 31.700 0.022 0.000 0.876 192 G N 1.193 110.022 108.800 0.049 0.000 2.168 192 G HA2 -0.238 3.819 3.960 0.161 0.000 0.263 192 G HA3 -0.238 3.819 3.960 0.161 0.000 0.263 192 G C 0.387 175.330 174.900 0.071 0.000 0.977 192 G CA 0.447 45.577 45.100 0.050 0.000 0.659 192 G HN 0.780 nan 8.290 nan 0.000 0.533 193 S N -0.666 115.104 115.700 0.117 0.000 2.707 193 S HA 0.798 5.365 4.470 0.161 0.000 0.276 193 S C 0.215 174.910 174.600 0.159 0.000 1.179 193 S CA 0.468 58.772 58.200 0.174 0.000 0.992 193 S CB 1.881 65.317 63.200 0.394 0.000 1.030 193 S HN 1.586 nan 8.310 nan 0.000 0.554 194 T N -1.718 112.932 114.554 0.160 0.000 2.829 194 T HA 0.687 5.133 4.350 0.161 0.000 0.280 194 T C -0.428 174.400 174.700 0.214 0.000 0.999 194 T CA -0.754 61.427 62.100 0.134 0.000 0.983 194 T CB 0.010 68.918 68.868 0.067 0.000 0.968 194 T HN 0.775 nan 8.240 nan 0.000 0.446 195 C N 2.176 121.603 119.300 0.212 0.000 2.889 195 C HA 0.991 5.547 4.460 0.161 0.000 0.307 195 C C 0.213 175.330 174.990 0.212 0.000 1.251 195 C CA -0.812 58.382 59.018 0.293 0.000 1.593 195 C CB 1.171 29.124 27.740 0.355 0.000 2.104 195 C HN 1.260 nan 8.230 nan 0.000 0.476 196 A N 1.152 124.138 122.820 0.278 0.000 2.374 196 A HA 0.831 5.247 4.320 0.161 0.000 0.305 196 A C -1.342 176.455 177.584 0.356 0.000 1.053 196 A CA -0.311 51.850 52.037 0.205 0.000 0.726 196 A CB 1.047 20.160 19.000 0.188 0.000 1.229 196 A HN 0.770 nan 8.150 nan 0.000 0.431 197 V N 2.763 122.797 119.914 0.200 0.000 2.409 197 V HA 0.370 4.586 4.120 0.161 0.000 0.290 197 V C -1.112 175.078 176.094 0.160 0.000 1.017 197 V CA -0.207 62.252 62.300 0.264 0.000 0.841 197 V CB 0.897 32.789 31.823 0.114 0.000 1.003 197 V HN 0.755 nan 8.190 nan 0.000 0.426 198 F N 3.098 123.143 119.950 0.158 0.000 2.411 198 F HA 0.687 5.315 4.527 0.168 0.000 0.355 198 F C 0.956 176.832 175.800 0.126 0.000 1.117 198 F CA 0.362 58.439 58.000 0.128 0.000 1.139 198 F CB 1.617 40.687 39.000 0.117 0.000 1.120 198 F HN 0.749 nan 8.300 nan 0.000 0.493 199 G N 4.473 113.416 108.800 0.238 0.000 3.421 199 G HA2 -0.141 3.916 3.960 0.161 0.000 0.686 199 G HA3 -0.141 3.916 3.960 0.161 0.000 0.686 199 G C -0.815 174.172 174.900 0.145 0.000 1.056 199 G CA -1.057 44.155 45.100 0.187 0.000 0.891 199 G HN 0.707 nan 8.290 nan 0.000 0.514 200 L N 2.658 123.957 121.223 0.127 0.000 3.154 200 L HA 0.426 4.862 4.340 0.161 0.000 0.266 200 L C 1.601 178.526 176.870 0.091 0.000 1.300 200 L CA 0.041 54.949 54.840 0.114 0.000 1.028 200 L CB 0.111 42.256 42.059 0.144 0.000 1.412 200 L HN 0.748 nan 8.230 nan 0.000 0.564 201 G N -0.384 108.467 108.800 0.085 0.000 2.494 201 G HA2 0.316 4.373 3.960 0.161 0.000 0.270 201 G HA3 0.316 4.373 3.960 0.161 0.000 0.270 201 G C 1.051 175.995 174.900 0.073 0.000 1.423 201 G CA 0.261 45.401 45.100 0.067 0.000 1.055 201 G HN 0.242 nan 8.290 nan 0.000 0.536 202 G N -1.437 107.403 108.800 0.066 0.000 2.422 202 G HA2 -0.119 3.937 3.960 0.161 0.000 0.218 202 G HA3 -0.119 3.937 3.960 0.161 0.000 0.218 202 G C 1.613 176.570 174.900 0.095 0.000 1.146 202 G CA 1.427 46.579 45.100 0.086 0.000 0.769 202 G HN 0.413 nan 8.290 nan 0.000 0.547 203 V N 1.343 121.304 119.914 0.078 0.000 2.379 203 V HA 0.004 4.220 4.120 0.161 0.000 0.245 203 V C 3.087 179.214 176.094 0.055 0.000 1.044 203 V CA 1.842 64.184 62.300 0.071 0.000 1.036 203 V CB -0.974 30.893 31.823 0.073 0.000 0.664 203 V HN 0.412 nan 8.190 nan 0.000 0.453 204 G N -0.024 108.818 108.800 0.070 0.000 2.404 204 G HA2 -0.167 3.890 3.960 0.161 0.000 0.215 204 G HA3 -0.167 3.890 3.960 0.161 0.000 0.215 204 G C 1.596 176.519 174.900 0.039 0.000 1.174 204 G CA 0.716 45.854 45.100 0.063 0.000 0.780 204 G HN 0.449 nan 8.290 nan 0.000 0.537 205 L N 1.030 122.293 121.223 0.067 0.000 2.131 205 L HA -0.095 4.342 4.340 0.161 0.000 0.210 205 L C 3.100 180.011 176.870 0.069 0.000 1.092 205 L CA 1.134 56.020 54.840 0.075 0.000 0.759 205 L CB -0.246 41.874 42.059 0.101 0.000 0.903 205 L HN 0.173 nan 8.230 nan 0.000 0.435 206 S N -0.208 115.531 115.700 0.065 0.000 2.402 206 S HA -0.083 4.483 4.470 0.161 0.000 0.229 206 S C 2.185 176.740 174.600 -0.076 0.000 1.021 206 S CA 0.965 59.184 58.200 0.033 0.000 0.974 206 S CB -0.153 63.034 63.200 -0.022 0.000 0.800 206 S HN 0.499 nan 8.310 nan 0.000 0.484 207 A N 1.342 124.087 122.820 -0.126 0.000 1.898 207 A HA -0.003 4.414 4.320 0.161 0.000 0.216 207 A C 2.312 179.716 177.584 -0.299 0.000 1.181 207 A CA 1.266 53.119 52.037 -0.307 0.000 0.620 207 A CB -0.923 17.858 19.000 -0.366 0.000 0.819 207 A HN 0.321 nan 8.150 nan 0.000 0.442 208 V N 0.140 119.964 119.914 -0.150 0.000 2.282 208 V HA -0.375 3.842 4.120 0.161 0.000 0.249 208 V C 2.664 178.725 176.094 -0.055 0.000 1.057 208 V CA 2.458 64.706 62.300 -0.087 0.000 1.032 208 V CB -0.768 31.051 31.823 -0.007 0.000 0.645 208 V HN 0.587 nan 8.190 nan 0.000 0.447 209 M N 0.011 119.617 119.600 0.011 0.000 2.149 209 M HA -0.117 4.460 4.480 0.161 0.000 0.261 209 M C 2.269 178.596 176.300 0.046 0.000 1.064 209 M CA 2.127 57.491 55.300 0.106 0.000 1.102 209 M CB -0.892 31.857 32.600 0.249 0.000 1.369 209 M HN 0.509 nan 8.290 nan 0.000 0.408 210 G N -0.385 108.326 108.800 -0.149 0.000 2.421 210 G HA2 -0.205 3.852 3.960 0.161 0.000 0.216 210 G HA3 -0.205 3.852 3.960 0.161 0.000 0.216 210 G C 1.492 176.167 174.900 -0.376 0.000 1.171 210 G CA 1.055 45.838 45.100 -0.529 0.000 0.775 210 G HN 0.481 nan 8.290 nan 0.000 0.543 211 C N 0.116 119.239 119.300 -0.295 0.000 2.413 211 C HA 0.032 4.589 4.460 0.161 0.000 0.276 211 C C 2.715 177.641 174.990 -0.108 0.000 1.248 211 C CA 1.157 60.055 59.018 -0.201 0.000 1.742 211 C CB -0.683 26.968 27.740 -0.147 0.000 2.017 211 C HN 0.562 nan 8.230 nan 0.000 0.481 212 K N 1.200 121.562 120.400 -0.063 0.000 2.026 212 K HA -0.133 4.284 4.320 0.161 0.000 0.208 212 K C 2.171 178.771 176.600 0.001 0.000 1.048 212 K CA 1.589 57.872 56.287 -0.008 0.000 0.929 212 K CB -0.323 32.194 32.500 0.028 0.000 0.713 212 K HN 0.401 nan 8.250 nan 0.000 0.439 213 A N 0.961 123.784 122.820 0.005 0.000 1.940 213 A HA -0.110 4.307 4.320 0.161 0.000 0.219 213 A C 2.211 179.782 177.584 -0.021 0.000 1.176 213 A CA 1.884 53.943 52.037 0.037 0.000 0.631 213 A CB -0.725 18.337 19.000 0.104 0.000 0.814 213 A HN 0.477 nan 8.150 nan 0.000 0.446 214 A N -1.754 121.008 122.820 -0.096 0.000 2.239 214 A HA 0.383 4.800 4.320 0.161 0.000 0.209 214 A C 1.751 179.303 177.584 -0.054 0.000 1.171 214 A CA 1.269 53.243 52.037 -0.104 0.000 0.768 214 A CB -1.036 17.852 19.000 -0.187 0.000 0.790 214 A HN 1.985 nan 8.150 nan 0.000 0.478 215 G N -1.834 106.950 108.800 -0.027 0.000 2.149 215 G HA2 0.125 4.181 3.960 0.161 0.000 0.235 215 G HA3 0.125 4.181 3.960 0.161 0.000 0.235 215 G C 0.317 175.222 174.900 0.008 0.000 1.018 215 G CA 0.223 45.322 45.100 -0.001 0.000 0.728 215 G HN 1.592 nan 8.290 nan 0.000 0.508 216 A N -0.166 122.655 122.820 0.003 0.000 2.520 216 A HA 0.723 5.140 4.320 0.161 0.000 0.245 216 A C 1.624 179.230 177.584 0.037 0.000 1.072 216 A CA 1.113 53.170 52.037 0.034 0.000 0.761 216 A CB 0.539 19.563 19.000 0.040 0.000 1.004 216 A HN 1.840 nan 8.150 nan 0.000 0.499 217 A N 2.601 125.449 122.820 0.047 0.000 2.119 217 A HA 0.229 4.646 4.320 0.161 0.000 0.216 217 A C 1.221 178.826 177.584 0.034 0.000 1.152 217 A CA 1.114 53.172 52.037 0.036 0.000 0.708 217 A CB -0.012 19.009 19.000 0.034 0.000 0.805 217 A HN 0.789 nan 8.150 nan 0.000 0.460 218 R N -0.948 119.580 120.500 0.046 0.000 2.533 218 R HA 0.654 5.091 4.340 0.161 0.000 0.288 218 R C -2.046 174.286 176.300 0.053 0.000 1.039 218 R CA -0.345 55.780 56.100 0.041 0.000 0.909 218 R CB 1.246 31.571 30.300 0.041 0.000 1.195 218 R HN 0.201 nan 8.270 nan 0.000 0.438 219 I N 6.281 126.871 120.570 0.032 0.000 2.503 219 I HA 0.340 4.607 4.170 0.161 0.000 0.282 219 I C -0.651 175.468 176.117 0.002 0.000 1.059 219 I CA -0.454 60.867 61.300 0.033 0.000 1.081 219 I CB 1.857 39.867 38.000 0.017 0.000 1.210 219 I HN 0.468 nan 8.210 nan 0.000 0.450 220 I N 5.563 126.133 120.570 -0.000 0.000 2.304 220 I HA 0.488 4.755 4.170 0.161 0.000 0.291 220 I C 0.621 176.687 176.117 -0.085 0.000 1.018 220 I CA -0.378 60.887 61.300 -0.059 0.000 1.260 220 I CB 1.430 39.388 38.000 -0.070 0.000 1.390 220 I HN 0.573 nan 8.210 nan 0.000 0.475 221 A N 7.145 129.893 122.820 -0.119 0.000 2.320 221 A HA 0.654 5.071 4.320 0.161 0.000 0.287 221 A C -0.305 177.180 177.584 -0.165 0.000 1.181 221 A CA -0.366 51.612 52.037 -0.099 0.000 0.831 221 A CB 0.483 19.452 19.000 -0.051 0.000 1.102 221 A HN 0.499 nan 8.150 nan 0.000 0.513 222 V N 3.434 123.254 119.914 -0.156 0.000 2.448 222 V HA 0.639 4.856 4.120 0.161 0.000 0.295 222 V C -0.496 175.612 176.094 0.024 0.000 1.025 222 V CA -0.541 61.635 62.300 -0.207 0.000 0.859 222 V CB 1.548 32.925 31.823 -0.742 0.000 0.988 222 V HN 0.971 nan 8.190 nan 0.000 0.431 223 D N 2.275 122.795 120.400 0.200 0.000 2.706 223 D HA 0.272 5.009 4.640 0.161 0.000 0.227 223 D C 0.415 176.831 176.300 0.194 0.000 1.233 223 D CA -0.469 53.658 54.000 0.212 0.000 0.768 223 D CB 2.299 43.239 40.800 0.234 0.000 1.490 223 D HN 0.513 nan 8.370 nan 0.000 0.458 224 I N -0.364 120.271 120.570 0.109 0.000 3.428 224 I HA 0.206 4.473 4.170 0.161 0.000 0.286 224 I C 0.455 176.564 176.117 -0.013 0.000 1.287 224 I CA 0.161 61.507 61.300 0.077 0.000 1.396 224 I CB -0.050 37.995 38.000 0.075 0.000 1.062 224 I HN -0.035 nan 8.210 nan 0.000 0.471 225 N N 2.868 121.513 118.700 -0.090 0.000 2.546 225 N HA 0.123 4.960 4.740 0.161 0.000 0.238 225 N C 0.884 176.096 175.510 -0.496 0.000 0.984 225 N CA -0.532 52.405 53.050 -0.188 0.000 0.935 225 N CB 1.030 39.452 38.487 -0.108 0.000 1.122 225 N HN 0.359 nan 8.380 nan 0.000 0.510 226 K N 1.453 121.497 120.400 -0.593 0.000 2.360 226 K HA -0.077 4.340 4.320 0.161 0.000 0.201 226 K C -0.120 176.056 176.600 -0.706 0.000 1.046 226 K CA 0.997 56.647 56.287 -1.062 0.000 0.945 226 K CB 0.243 32.482 32.500 -0.436 0.000 0.750 226 K HN 0.253 nan 8.250 nan 0.000 0.464 227 D N 1.445 121.626 120.400 -0.366 0.000 2.310 227 D HA -0.069 4.668 4.640 0.161 0.000 0.212 227 D C 1.242 177.462 176.300 -0.134 0.000 0.965 227 D CA 0.755 54.648 54.000 -0.178 0.000 0.879 227 D CB 0.171 40.913 40.800 -0.097 0.000 0.921 227 D HN 0.238 nan 8.370 nan 0.000 0.510 228 K N 0.087 120.362 120.400 -0.209 0.000 2.365 228 K HA 0.021 4.437 4.320 0.161 0.000 0.197 228 K C 1.669 178.352 176.600 0.137 0.000 1.042 228 K CA 0.064 56.332 56.287 -0.032 0.000 0.987 228 K CB -0.299 32.199 32.500 -0.003 0.000 0.779 228 K HN 0.164 nan 8.250 nan 0.000 0.484 229 F N 1.770 121.737 119.950 0.028 0.000 2.202 229 F HA -0.109 4.515 4.527 0.160 0.000 0.301 229 F C 2.423 178.238 175.800 0.026 0.000 1.082 229 F CA 0.439 58.454 58.000 0.025 0.000 1.313 229 F CB -1.394 37.620 39.000 0.022 0.000 1.024 229 F HN 0.000 nan 8.300 nan 0.000 0.495 230 A N 0.401 123.341 122.820 0.200 0.000 1.858 230 A HA -0.187 4.230 4.320 0.161 0.000 0.216 230 A C 2.412 180.059 177.584 0.105 0.000 1.190 230 A CA 1.531 53.642 52.037 0.124 0.000 0.617 230 A CB -0.529 18.520 19.000 0.082 0.000 0.827 230 A HN 0.184 nan 8.150 nan 0.000 0.443 231 K N -0.253 120.208 120.400 0.103 0.000 2.057 231 K HA -0.083 4.334 4.320 0.161 0.000 0.207 231 K C 2.347 179.007 176.600 0.100 0.000 1.049 231 K CA 1.184 57.526 56.287 0.092 0.000 0.931 231 K CB -0.607 31.946 32.500 0.088 0.000 0.714 231 K HN 0.449 nan 8.250 nan 0.000 0.440 232 A N 2.121 125.016 122.820 0.125 0.000 1.873 232 A HA -0.253 4.163 4.320 0.161 0.000 0.218 232 A C 2.138 179.767 177.584 0.074 0.000 1.193 232 A CA 2.089 54.191 52.037 0.108 0.000 0.629 232 A CB -0.445 18.642 19.000 0.144 0.000 0.826 232 A HN 0.246 nan 8.150 nan 0.000 0.447 233 K N -0.552 119.891 120.400 0.073 0.000 2.026 233 K HA -0.148 4.269 4.320 0.161 0.000 0.208 233 K C 2.145 178.775 176.600 0.050 0.000 1.048 233 K CA 1.466 57.781 56.287 0.047 0.000 0.929 233 K CB -0.186 32.342 32.500 0.046 0.000 0.713 233 K HN 0.646 nan 8.250 nan 0.000 0.439 234 E N 0.719 120.955 120.200 0.060 0.000 2.130 234 E HA -0.197 4.250 4.350 0.161 0.000 0.196 234 E C 1.546 178.184 176.600 0.063 0.000 0.998 234 E CA 1.061 57.495 56.400 0.057 0.000 0.806 234 E CB 0.054 29.791 29.700 0.061 0.000 0.738 234 E HN 0.277 nan 8.360 nan 0.000 0.459 235 L N -1.443 119.824 121.223 0.072 0.000 2.554 235 L HA 0.129 4.566 4.340 0.161 0.000 0.226 235 L C 1.587 178.498 176.870 0.068 0.000 1.137 235 L CA 0.682 55.571 54.840 0.082 0.000 0.863 235 L CB 0.409 42.526 42.059 0.096 0.000 0.985 235 L HN 0.390 nan 8.230 nan 0.000 0.451 236 G N -0.737 108.093 108.800 0.050 0.000 2.672 236 G HA2 -0.116 3.941 3.960 0.161 0.000 0.197 236 G HA3 -0.116 3.941 3.960 0.161 0.000 0.197 236 G C 0.367 175.280 174.900 0.021 0.000 0.995 236 G CA -0.193 44.929 45.100 0.036 0.000 0.754 236 G HN 0.310 nan 8.290 nan 0.000 0.505 237 A N 1.158 123.988 122.820 0.017 0.000 2.511 237 A HA 0.564 4.981 4.320 0.161 0.000 0.242 237 A C 1.621 179.200 177.584 -0.009 0.000 1.069 237 A CA 1.600 53.636 52.037 -0.002 0.000 0.763 237 A CB 0.283 19.275 19.000 -0.013 0.000 1.001 237 A HN 1.301 nan 8.150 nan 0.000 0.498 238 T N -0.763 113.782 114.554 -0.015 0.000 3.057 238 T HA 0.232 4.678 4.350 0.161 0.000 0.254 238 T C 0.292 174.971 174.700 -0.035 0.000 1.094 238 T CA 0.767 62.859 62.100 -0.014 0.000 1.088 238 T CB -0.355 68.511 68.868 -0.004 0.000 0.934 238 T HN 0.882 nan 8.240 nan 0.000 0.497 239 E N -0.615 119.545 120.200 -0.066 0.000 2.388 239 E HA 0.482 4.929 4.350 0.161 0.000 0.282 239 E C -1.908 174.573 176.600 -0.199 0.000 1.026 239 E CA -1.126 55.209 56.400 -0.109 0.000 0.820 239 E CB 0.867 30.519 29.700 -0.079 0.000 1.226 239 E HN 0.157 nan 8.360 nan 0.000 0.432 240 C N 2.123 121.218 119.300 -0.341 0.000 2.626 240 C HA 0.822 5.378 4.460 0.161 0.000 0.310 240 C C -0.209 174.359 174.990 -0.703 0.000 1.191 240 C CA -0.614 57.999 59.018 -0.675 0.000 1.517 240 C CB 0.409 27.423 27.740 -1.209 0.000 2.102 240 C HN 0.734 nan 8.230 nan 0.000 0.479 241 I N 0.466 120.700 120.570 -0.560 0.000 2.722 241 I HA 0.621 4.887 4.170 0.161 0.000 0.295 241 I C -1.317 174.847 176.117 0.079 0.000 1.161 241 I CA -0.361 60.832 61.300 -0.179 0.000 1.032 241 I CB 2.033 39.999 38.000 -0.057 0.000 1.244 241 I HN 0.532 nan 8.210 nan 0.000 0.421 242 N N 5.924 124.813 118.700 0.316 0.000 2.446 242 N HA 0.495 5.332 4.740 0.161 0.000 0.265 242 N C -2.197 173.500 175.510 0.311 0.000 0.975 242 N CA -2.521 50.746 53.050 0.363 0.000 0.928 242 N CB 1.977 40.691 38.487 0.379 0.000 1.160 242 N HN 0.351 nan 8.380 nan 0.000 0.495 243 P HA -0.146 nan 4.420 nan 0.000 0.217 243 P C 0.690 178.137 177.300 0.246 0.000 1.148 243 P CA 1.387 64.598 63.100 0.186 0.000 0.828 243 P CB 0.312 32.083 31.700 0.117 0.000 0.783 244 Q N -0.990 118.923 119.800 0.189 0.000 2.364 244 Q HA -0.151 4.286 4.340 0.161 0.000 0.209 244 Q C 1.040 177.116 176.000 0.127 0.000 0.977 244 Q CA 0.907 56.792 55.803 0.138 0.000 0.885 244 Q CB -0.436 28.359 28.738 0.095 0.000 0.941 244 Q HN 0.349 nan 8.270 nan 0.000 0.464 245 D N -0.796 119.700 120.400 0.160 0.000 2.347 245 D HA -0.030 4.707 4.640 0.161 0.000 0.215 245 D C -0.357 175.856 176.300 -0.146 0.000 0.976 245 D CA 0.754 54.737 54.000 -0.028 0.000 0.884 245 D CB 0.200 40.901 40.800 -0.166 0.000 0.915 245 D HN 0.157 nan 8.370 nan 0.000 0.526 246 Y N -0.044 120.275 120.300 0.031 0.000 2.457 246 Y HA 0.337 4.986 4.550 0.164 0.000 0.333 246 Y C 1.520 177.433 175.900 0.023 0.000 1.119 246 Y CA -0.824 57.291 58.100 0.024 0.000 1.143 246 Y CB 1.439 39.911 38.460 0.021 0.000 1.230 246 Y HN -0.413 nan 8.280 nan 0.000 0.469 247 K N 0.555 121.064 120.400 0.181 0.000 2.211 247 K HA 0.042 4.459 4.320 0.161 0.000 0.201 247 K C 0.365 177.026 176.600 0.101 0.000 1.052 247 K CA 0.402 56.753 56.287 0.107 0.000 0.973 247 K CB 0.346 32.887 32.500 0.068 0.000 0.766 247 K HN 0.420 nan 8.250 nan 0.000 0.466 248 K N 1.580 122.054 120.400 0.123 0.000 2.098 248 K HA 0.187 4.603 4.320 0.161 0.000 0.257 248 K C -2.596 174.031 176.600 0.044 0.000 0.999 248 K CA -2.225 54.105 56.287 0.071 0.000 0.924 248 K CB 0.847 33.386 32.500 0.064 0.000 1.028 248 K HN -0.300 nan 8.250 nan 0.000 0.466 249 P HA -0.039 nan 4.420 nan 0.000 0.269 249 P C 0.315 177.595 177.300 -0.033 0.000 1.209 249 P CA -0.087 63.016 63.100 0.005 0.000 0.776 249 P CB 0.451 32.151 31.700 -0.000 0.000 0.876 250 I N 2.345 122.900 120.570 -0.025 0.000 2.286 250 I HA -0.261 4.006 4.170 0.161 0.000 0.248 250 I C 2.115 178.209 176.117 -0.037 0.000 1.115 250 I CA 1.571 62.825 61.300 -0.076 0.000 1.392 250 I CB -0.650 37.353 38.000 0.004 0.000 1.065 250 I HN 0.391 nan 8.210 nan 0.000 0.418 251 Q N 0.504 120.316 119.800 0.020 0.000 2.124 251 Q HA -0.246 4.191 4.340 0.161 0.000 0.202 251 Q C 1.677 177.657 176.000 -0.034 0.000 0.977 251 Q CA 1.936 57.745 55.803 0.011 0.000 0.850 251 Q CB -0.928 27.801 28.738 -0.015 0.000 0.901 251 Q HN 0.627 nan 8.270 nan 0.000 0.429 252 E N 0.838 121.011 120.200 -0.045 0.000 2.072 252 E HA -0.089 4.357 4.350 0.161 0.000 0.191 252 E C 2.357 178.922 176.600 -0.060 0.000 0.985 252 E CA 1.323 57.694 56.400 -0.047 0.000 0.801 252 E CB -0.087 29.593 29.700 -0.033 0.000 0.750 252 E HN 0.182 nan 8.360 nan 0.000 0.452 253 V N 1.924 121.776 119.914 -0.105 0.000 2.295 253 V HA -0.258 3.959 4.120 0.161 0.000 0.246 253 V C 2.433 178.454 176.094 -0.123 0.000 1.049 253 V CA 1.499 63.704 62.300 -0.158 0.000 1.024 253 V CB -0.499 31.067 31.823 -0.429 0.000 0.648 253 V HN 0.217 nan 8.190 nan 0.000 0.447 254 L N -0.582 120.573 121.223 -0.113 0.000 2.046 254 L HA -0.224 4.213 4.340 0.161 0.000 0.208 254 L C 2.600 179.449 176.870 -0.036 0.000 1.077 254 L CA 1.822 56.621 54.840 -0.068 0.000 0.747 254 L CB -0.508 41.534 42.059 -0.028 0.000 0.896 254 L HN 0.285 nan 8.230 nan 0.000 0.432 255 K N -0.046 120.333 120.400 -0.035 0.000 2.057 255 K HA -0.192 4.225 4.320 0.161 0.000 0.207 255 K C 1.945 178.535 176.600 -0.017 0.000 1.049 255 K CA 1.505 57.775 56.287 -0.029 0.000 0.931 255 K CB -0.129 32.340 32.500 -0.051 0.000 0.714 255 K HN 0.303 nan 8.250 nan 0.000 0.440 256 E N 0.245 120.432 120.200 -0.021 0.000 2.268 256 E HA -0.086 4.361 4.350 0.161 0.000 0.195 256 E C 1.718 178.317 176.600 -0.001 0.000 0.995 256 E CA 0.845 57.240 56.400 -0.008 0.000 0.836 256 E CB 0.037 29.735 29.700 -0.004 0.000 0.763 256 E HN 0.306 nan 8.360 nan 0.000 0.491 257 M N -0.229 119.366 119.600 -0.009 0.000 2.506 257 M HA -0.016 4.560 4.480 0.161 0.000 0.260 257 M C 1.209 177.511 176.300 0.003 0.000 1.104 257 M CA 0.968 56.266 55.300 -0.003 0.000 1.112 257 M CB 0.378 32.968 32.600 -0.016 0.000 1.401 257 M HN 0.031 nan 8.290 nan 0.000 0.473 258 T N -4.247 110.311 114.554 0.006 0.000 3.380 258 T HA 0.210 4.656 4.350 0.161 0.000 0.289 258 T C -0.062 174.656 174.700 0.031 0.000 1.012 258 T CA -0.481 61.630 62.100 0.017 0.000 0.944 258 T CB -0.027 68.853 68.868 0.020 0.000 1.172 258 T HN 0.245 nan 8.240 nan 0.000 0.502 259 D N 0.955 121.373 120.400 0.030 0.000 2.699 259 D HA -0.115 4.622 4.640 0.161 0.000 0.239 259 D C 1.247 177.607 176.300 0.101 0.000 1.136 259 D CA 1.932 55.959 54.000 0.044 0.000 0.668 259 D CB -1.506 39.311 40.800 0.028 0.000 1.060 259 D HN 1.210 nan 8.370 nan 0.000 0.429 260 G N -1.534 107.306 108.800 0.066 0.000 2.176 260 G HA2 0.315 4.372 3.960 0.161 0.000 0.232 260 G HA3 0.315 4.372 3.960 0.161 0.000 0.232 260 G C 0.955 175.859 174.900 0.008 0.000 0.986 260 G CA 0.594 45.719 45.100 0.041 0.000 0.643 260 G HN 1.794 nan 8.290 nan 0.000 0.522 261 G N -2.067 106.766 108.800 0.055 0.000 2.465 261 G HA2 0.496 4.553 3.960 0.161 0.000 0.681 261 G HA3 0.496 4.553 3.960 0.161 0.000 0.681 261 G C 0.080 175.014 174.900 0.057 0.000 1.340 261 G CA 0.218 45.334 45.100 0.027 0.000 0.884 261 G HN 1.925 nan 8.290 nan 0.000 0.650 262 V N -0.829 119.100 119.914 0.024 0.000 3.185 262 V HA 0.520 4.737 4.120 0.161 0.000 0.305 262 V C 1.077 177.133 176.094 -0.063 0.000 1.090 262 V CA 0.778 63.086 62.300 0.014 0.000 1.107 262 V CB 1.312 33.169 31.823 0.057 0.000 1.061 262 V HN 0.691 nan 8.190 nan 0.000 0.480 263 D N 0.450 120.766 120.400 -0.139 0.000 2.234 263 D HA 0.127 4.864 4.640 0.161 0.000 0.205 263 D C -0.114 175.679 176.300 -0.845 0.000 0.962 263 D CA 1.613 55.329 54.000 -0.474 0.000 0.855 263 D CB 0.098 40.590 40.800 -0.513 0.000 0.951 263 D HN 0.575 nan 8.370 nan 0.000 0.500 264 F N 0.024 119.968 119.950 -0.010 0.000 2.588 264 F HA 0.251 4.868 4.527 0.149 0.000 0.318 264 F C -0.252 175.474 175.800 -0.123 0.000 1.155 264 F CA -1.082 56.855 58.000 -0.105 0.000 0.967 264 F CB 1.935 40.926 39.000 -0.015 0.000 1.236 264 F HN -0.355 nan 8.300 nan 0.000 0.455 265 S N 1.641 117.240 115.700 -0.167 0.000 2.542 265 S HA 0.887 5.454 4.470 0.161 0.000 0.293 265 S C -1.318 173.036 174.600 -0.410 0.000 1.089 265 S CA -0.799 57.360 58.200 -0.068 0.000 0.961 265 S CB 1.829 65.053 63.200 0.040 0.000 1.062 265 S HN 0.359 nan 8.310 nan 0.000 0.483 266 F N 0.456 120.538 119.950 0.220 0.000 2.565 266 F HA 0.568 5.206 4.527 0.186 0.000 0.313 266 F C 0.218 176.138 175.800 0.200 0.000 1.091 266 F CA -0.667 57.438 58.000 0.175 0.000 0.915 266 F CB 1.828 40.913 39.000 0.142 0.000 1.208 266 F HN 0.544 nan 8.300 nan 0.000 0.453 267 E N 2.427 122.785 120.200 0.263 0.000 2.129 267 E HA 0.468 4.915 4.350 0.161 0.000 0.268 267 E C -1.281 175.446 176.600 0.211 0.000 0.900 267 E CA -0.341 56.162 56.400 0.171 0.000 0.755 267 E CB 1.887 31.597 29.700 0.016 0.000 1.117 267 E HN 0.503 nan 8.360 nan 0.000 0.410 268 V N 6.698 126.754 119.914 0.236 0.000 2.572 268 V HA 0.299 4.516 4.120 0.161 0.000 0.274 268 V C 0.687 176.884 176.094 0.172 0.000 1.075 268 V CA -0.090 62.323 62.300 0.189 0.000 1.237 268 V CB -0.375 31.553 31.823 0.176 0.000 1.517 268 V HN 0.646 nan 8.190 nan 0.000 0.616 269 I N 0.341 121.008 120.570 0.162 0.000 4.079 269 I HA 0.549 4.816 4.170 0.161 0.000 0.276 269 I C 1.470 177.681 176.117 0.156 0.000 1.146 269 I CA 0.575 61.968 61.300 0.157 0.000 1.324 269 I CB 0.832 38.929 38.000 0.162 0.000 1.638 269 I HN 0.483 nan 8.210 nan 0.000 0.436 270 G N 2.702 111.573 108.800 0.118 0.000 2.327 270 G HA2 -0.107 3.950 3.960 0.161 0.000 0.159 270 G HA3 -0.107 3.950 3.960 0.161 0.000 0.159 270 G C -0.287 174.639 174.900 0.043 0.000 1.056 270 G CA -0.634 44.516 45.100 0.084 0.000 0.751 270 G HN 0.236 nan 8.290 nan 0.000 0.488 271 R N -0.720 119.806 120.500 0.044 0.000 2.744 271 R HA 0.624 5.060 4.340 0.161 0.000 0.279 271 R C 1.461 177.770 176.300 0.016 0.000 0.977 271 R CA -1.016 55.102 56.100 0.030 0.000 0.906 271 R CB 1.381 31.710 30.300 0.048 0.000 1.197 271 R HN 0.065 nan 8.270 nan 0.000 0.463 272 L N 1.156 122.387 121.223 0.012 0.000 2.017 272 L HA -0.226 4.211 4.340 0.161 0.000 0.208 272 L C 1.743 178.614 176.870 0.002 0.000 1.073 272 L CA 1.747 56.596 54.840 0.015 0.000 0.745 272 L CB -0.561 41.507 42.059 0.015 0.000 0.894 272 L HN 0.752 nan 8.230 nan 0.000 0.432 273 D N -0.339 120.063 120.400 0.003 0.000 2.123 273 D HA -0.218 4.518 4.640 0.161 0.000 0.196 273 D C 1.893 178.169 176.300 -0.040 0.000 0.992 273 D CA 2.116 56.113 54.000 -0.005 0.000 0.833 273 D CB -0.937 39.874 40.800 0.019 0.000 0.954 273 D HN 0.395 nan 8.370 nan 0.000 0.455 274 T N -2.140 112.388 114.554 -0.042 0.000 2.904 274 T HA 0.006 4.453 4.350 0.161 0.000 0.267 274 T C 2.169 176.671 174.700 -0.330 0.000 1.059 274 T CA 0.771 62.778 62.100 -0.155 0.000 1.137 274 T CB -0.425 68.444 68.868 0.001 0.000 0.879 274 T HN 0.081 nan 8.240 nan 0.000 0.467 275 M N -0.058 119.456 119.600 -0.143 0.000 2.132 275 M HA 0.065 4.642 4.480 0.161 0.000 0.263 275 M C 2.415 178.650 176.300 -0.108 0.000 1.065 275 M CA 1.522 56.776 55.300 -0.077 0.000 1.122 275 M CB -0.380 32.259 32.600 0.065 0.000 1.365 275 M HN 0.240 nan 8.290 nan 0.000 0.411 276 M N 0.617 120.153 119.600 -0.107 0.000 2.077 276 M HA -0.051 4.526 4.480 0.161 0.000 0.261 276 M C 2.218 178.387 176.300 -0.219 0.000 1.070 276 M CA 2.211 57.422 55.300 -0.148 0.000 1.125 276 M CB -0.814 31.735 32.600 -0.085 0.000 1.339 276 M HN 0.198 nan 8.290 nan 0.000 0.409 277 A N -1.294 121.400 122.820 -0.210 0.000 1.917 277 A HA -0.198 4.218 4.320 0.161 0.000 0.219 277 A C 2.402 179.816 177.584 -0.284 0.000 1.182 277 A CA 2.407 54.333 52.037 -0.185 0.000 0.633 277 A CB -1.446 17.506 19.000 -0.080 0.000 0.819 277 A HN 0.605 nan 8.150 nan 0.000 0.448 278 S N -1.003 114.344 115.700 -0.588 0.000 2.368 278 S HA -0.130 4.437 4.470 0.161 0.000 0.225 278 S C 1.904 176.336 174.600 -0.281 0.000 1.030 278 S CA 1.481 59.361 58.200 -0.534 0.000 0.999 278 S CB -0.420 62.401 63.200 -0.633 0.000 0.844 278 S HN 0.529 nan 8.310 nan 0.000 0.459 279 L N 1.573 122.580 121.223 -0.360 0.000 2.056 279 L HA 0.112 4.549 4.340 0.161 0.000 0.207 279 L C 1.970 178.628 176.870 -0.354 0.000 1.078 279 L CA 1.664 56.208 54.840 -0.494 0.000 0.749 279 L CB -0.559 40.958 42.059 -0.903 0.000 0.901 279 L HN 0.352 nan 8.230 nan 0.000 0.433 280 L N -0.520 120.536 121.223 -0.278 0.000 2.275 280 L HA -0.200 4.237 4.340 0.161 0.000 0.215 280 L C 2.631 179.419 176.870 -0.135 0.000 1.119 280 L CA 1.039 55.760 54.840 -0.197 0.000 0.790 280 L CB -0.848 41.119 42.059 -0.155 0.000 0.919 280 L HN 0.630 nan 8.230 nan 0.000 0.443 281 C N -1.893 117.354 119.300 -0.088 0.000 2.594 281 C HA 0.162 4.719 4.460 0.161 0.000 0.265 281 C C 1.681 176.647 174.990 -0.040 0.000 1.351 281 C CA -1.553 57.449 59.018 -0.026 0.000 1.744 281 C CB -1.999 25.793 27.740 0.086 0.000 1.890 281 C HN 0.606 nan 8.230 nan 0.000 0.551 282 C N 1.372 120.621 119.300 -0.085 0.000 2.536 282 C HA 0.405 4.962 4.460 0.161 0.000 0.396 282 C C 0.737 175.676 174.990 -0.086 0.000 1.279 282 C CA -0.775 58.191 59.018 -0.086 0.000 2.148 282 C CB -0.713 26.948 27.740 -0.131 0.000 2.584 282 C HN 0.680 nan 8.230 nan 0.000 0.579 283 H N 2.784 121.776 119.070 -0.129 0.000 3.125 283 H HA -0.038 4.611 4.556 0.156 0.000 0.310 283 H C 1.517 176.775 175.328 -0.118 0.000 0.980 283 H CA 1.800 57.780 56.048 -0.113 0.000 1.422 283 H CB 0.731 30.426 29.762 -0.112 0.000 1.432 283 H HN 1.001 nan 8.280 nan 0.000 0.577 284 E N 3.639 123.619 120.200 -0.367 0.000 2.171 284 E HA -0.189 4.258 4.350 0.161 0.000 0.197 284 E C 1.256 177.836 176.600 -0.033 0.000 0.997 284 E CA 1.358 57.639 56.400 -0.198 0.000 0.810 284 E CB 0.035 29.589 29.700 -0.242 0.000 0.738 284 E HN 0.565 nan 8.360 nan 0.000 0.467 285 A N 0.424 123.355 122.820 0.184 0.000 2.197 285 A HA 0.176 4.592 4.320 0.161 0.000 0.210 285 A C 1.878 179.506 177.584 0.074 0.000 1.180 285 A CA 0.421 52.548 52.037 0.150 0.000 0.846 285 A CB 0.170 19.280 19.000 0.182 0.000 0.884 285 A HN 0.623 nan 8.150 nan 0.000 0.487 286 C N -2.995 116.351 119.300 0.076 0.000 3.692 286 C HA 0.583 5.139 4.460 0.161 0.000 0.277 286 C C 1.005 175.908 174.990 -0.146 0.000 2.095 286 C CA -0.434 58.541 59.018 -0.072 0.000 1.666 286 C CB -0.773 26.874 27.740 -0.155 0.000 3.354 286 C HN 0.494 nan 8.230 nan 0.000 0.474 287 G N 0.823 109.562 108.800 -0.101 0.000 2.451 287 G HA2 0.601 4.658 3.960 0.161 0.000 0.303 287 G HA3 0.601 4.658 3.960 0.161 0.000 0.303 287 G C -0.818 173.965 174.900 -0.194 0.000 1.166 287 G CA 0.006 44.991 45.100 -0.193 0.000 0.884 287 G HN 0.345 nan 8.290 nan 0.000 0.514 288 T N -0.143 114.265 114.554 -0.243 0.000 2.879 288 T HA 0.537 4.984 4.350 0.161 0.000 0.290 288 T C -0.553 174.083 174.700 -0.105 0.000 0.993 288 T CA -0.371 61.663 62.100 -0.109 0.000 0.975 288 T CB 1.621 70.490 68.868 0.001 0.000 0.981 288 T HN 0.547 nan 8.240 nan 0.000 0.439 289 S N 2.319 117.988 115.700 -0.052 0.000 2.502 289 S HA 0.741 5.307 4.470 0.161 0.000 0.304 289 S C -0.764 173.883 174.600 0.077 0.000 1.097 289 S CA -0.525 57.636 58.200 -0.065 0.000 1.045 289 S CB 0.664 63.788 63.200 -0.126 0.000 1.019 289 S HN 0.487 nan 8.310 nan 0.000 0.481 290 V N 6.221 126.089 119.914 -0.078 0.000 2.495 290 V HA 0.509 4.726 4.120 0.161 0.000 0.298 290 V C -0.208 175.937 176.094 0.085 0.000 1.031 290 V CA -0.736 61.568 62.300 0.006 0.000 0.871 290 V CB 1.608 33.404 31.823 -0.045 0.000 0.988 290 V HN 0.834 nan 8.190 nan 0.000 0.432 291 I N 4.512 125.124 120.570 0.071 0.000 2.325 291 I HA 0.252 4.518 4.170 0.161 0.000 0.291 291 I C 0.639 176.795 176.117 0.066 0.000 1.019 291 I CA 0.079 61.414 61.300 0.059 0.000 1.302 291 I CB 1.555 39.530 38.000 -0.043 0.000 1.401 291 I HN 0.435 nan 8.210 nan 0.000 0.485 292 V N 5.131 125.111 119.914 0.110 0.000 2.996 292 V HA 0.176 4.392 4.120 0.161 0.000 0.235 292 V C 1.255 177.405 176.094 0.094 0.000 1.205 292 V CA 0.251 62.622 62.300 0.118 0.000 1.225 292 V CB 0.088 32.013 31.823 0.170 0.000 0.995 292 V HN 0.828 nan 8.190 nan 0.000 0.484 293 G N 0.833 109.695 108.800 0.103 0.000 2.491 293 G HA2 0.378 4.435 3.960 0.161 0.000 0.242 293 G HA3 0.378 4.435 3.960 0.161 0.000 0.242 293 G C -0.501 174.442 174.900 0.071 0.000 1.266 293 G CA 0.022 45.185 45.100 0.106 0.000 0.844 293 G HN 0.113 nan 8.290 nan 0.000 0.571 294 V N 5.123 125.093 119.914 0.093 0.000 2.406 294 V HA 0.258 4.475 4.120 0.161 0.000 0.272 294 V C -1.368 174.693 176.094 -0.055 0.000 1.043 294 V CA -1.191 61.124 62.300 0.025 0.000 0.915 294 V CB 1.318 33.182 31.823 0.069 0.000 0.988 294 V HN 0.694 nan 8.190 nan 0.000 0.466 295 P HA 0.345 nan 4.420 nan 0.000 0.276 295 P C -2.780 174.441 177.300 -0.131 0.000 1.244 295 P CA -1.834 61.217 63.100 -0.082 0.000 0.801 295 P CB 0.324 31.992 31.700 -0.053 0.000 1.006 296 P HA 0.077 nan 4.420 nan 0.000 0.269 296 P C -0.206 177.048 177.300 -0.077 0.000 1.209 296 P CA 0.115 63.143 63.100 -0.121 0.000 0.776 296 P CB 0.056 31.710 31.700 -0.077 0.000 0.876 297 A N 2.651 125.432 122.820 -0.064 0.000 2.598 297 A HA 0.074 4.491 4.320 0.161 0.000 0.239 297 A C 1.226 178.793 177.584 -0.028 0.000 1.032 297 A CA 1.035 53.050 52.037 -0.037 0.000 0.760 297 A CB -1.150 17.836 19.000 -0.023 0.000 0.946 297 A HN 0.625 nan 8.150 nan 0.000 0.512 298 S N 0.151 115.836 115.700 -0.024 0.000 3.225 298 S HA -0.219 4.348 4.470 0.161 0.000 0.308 298 S C 0.392 174.981 174.600 -0.018 0.000 1.270 298 S CA 1.807 59.995 58.200 -0.019 0.000 1.011 298 S CB -1.620 61.573 63.200 -0.012 0.000 1.138 298 S HN 0.901 nan 8.310 nan 0.000 0.661 299 Q N 0.973 120.760 119.800 -0.022 0.000 2.288 299 Q HA 0.414 4.851 4.340 0.161 0.000 0.254 299 Q C -0.229 175.763 176.000 -0.013 0.000 0.932 299 Q CA -0.155 55.639 55.803 -0.016 0.000 0.902 299 Q CB 0.453 29.181 28.738 -0.018 0.000 1.203 299 Q HN 0.305 nan 8.270 nan 0.000 0.415 300 N N 1.552 120.250 118.700 -0.004 0.000 2.361 300 N HA 0.441 5.277 4.740 0.161 0.000 0.302 300 N C -1.123 174.399 175.510 0.020 0.000 1.074 300 N CA -0.519 52.533 53.050 0.003 0.000 0.850 300 N CB 1.319 39.808 38.487 0.003 0.000 1.228 300 N HN 0.363 nan 8.380 nan 0.000 0.491 301 L N 0.557 121.804 121.223 0.040 0.000 2.312 301 L HA 0.406 4.842 4.340 0.161 0.000 0.281 301 L C 0.369 177.280 176.870 0.068 0.000 1.070 301 L CA -0.528 54.356 54.840 0.073 0.000 0.805 301 L CB 1.387 43.541 42.059 0.159 0.000 1.174 301 L HN 0.458 nan 8.230 nan 0.000 0.434 302 S N 5.081 120.809 115.700 0.047 0.000 2.422 302 S HA 0.558 5.124 4.470 0.161 0.000 0.308 302 S C -0.662 173.956 174.600 0.030 0.000 1.097 302 S CA -0.584 57.635 58.200 0.033 0.000 1.099 302 S CB 0.335 63.544 63.200 0.014 0.000 0.976 302 S HN 0.492 nan 8.310 nan 0.000 0.471 303 I N 4.815 125.410 120.570 0.042 0.000 2.582 303 I HA 0.477 4.744 4.170 0.161 0.000 0.292 303 I C -0.996 175.125 176.117 0.008 0.000 1.066 303 I CA -0.814 60.498 61.300 0.020 0.000 1.053 303 I CB 1.733 39.773 38.000 0.067 0.000 1.241 303 I HN 0.546 nan 8.210 nan 0.000 0.421 304 N N 8.320 127.005 118.700 -0.026 0.000 2.408 304 N HA 0.310 5.147 4.740 0.161 0.000 0.257 304 N C -2.050 173.444 175.510 -0.027 0.000 1.064 304 N CA -1.967 51.068 53.050 -0.025 0.000 0.952 304 N CB 1.563 40.026 38.487 -0.040 0.000 1.093 304 N HN 0.403 nan 8.380 nan 0.000 0.490 305 P HA -0.111 nan 4.420 nan 0.000 0.222 305 P C 1.303 178.593 177.300 -0.017 0.000 1.142 305 P CA 0.785 63.887 63.100 0.003 0.000 0.788 305 P CB 0.219 31.926 31.700 0.012 0.000 0.767 306 M N -1.125 118.458 119.600 -0.029 0.000 2.279 306 M HA -0.090 4.486 4.480 0.161 0.000 0.264 306 M C 1.626 177.892 176.300 -0.058 0.000 1.062 306 M CA 1.557 56.834 55.300 -0.037 0.000 1.099 306 M CB -1.162 31.415 32.600 -0.038 0.000 1.394 306 M HN -0.134 nan 8.290 nan 0.000 0.426 307 L N -1.303 119.873 121.223 -0.079 0.000 2.191 307 L HA -0.221 4.215 4.340 0.161 0.000 0.212 307 L C 1.983 178.788 176.870 -0.109 0.000 1.103 307 L CA 0.911 55.679 54.840 -0.120 0.000 0.769 307 L CB -0.629 41.323 42.059 -0.178 0.000 0.908 307 L HN 0.344 nan 8.230 nan 0.000 0.438 308 L N -1.686 119.497 121.223 -0.067 0.000 2.253 308 L HA -0.074 4.362 4.340 0.161 0.000 0.205 308 L C 2.315 179.172 176.870 -0.022 0.000 1.078 308 L CA 0.102 54.922 54.840 -0.034 0.000 0.805 308 L CB -0.265 41.805 42.059 0.017 0.000 0.963 308 L HN 0.168 nan 8.230 nan 0.000 0.459 309 L N 0.663 121.874 121.223 -0.020 0.000 2.187 309 L HA -0.190 4.247 4.340 0.161 0.000 0.213 309 L C 2.585 179.443 176.870 -0.019 0.000 1.100 309 L CA 2.189 57.020 54.840 -0.015 0.000 0.765 309 L CB -0.641 41.409 42.059 -0.014 0.000 0.904 309 L HN 0.396 nan 8.230 nan 0.000 0.437 310 T N -4.419 110.117 114.554 -0.031 0.000 3.035 310 T HA 0.218 4.665 4.350 0.161 0.000 0.268 310 T C 1.435 176.125 174.700 -0.017 0.000 1.109 310 T CA 0.678 62.761 62.100 -0.028 0.000 1.119 310 T CB -0.046 68.795 68.868 -0.046 0.000 0.900 310 T HN 0.488 nan 8.240 nan 0.000 0.503 311 G N 0.577 109.365 108.800 -0.020 0.000 2.559 311 G HA2 -0.081 3.975 3.960 0.161 0.000 0.202 311 G HA3 -0.081 3.975 3.960 0.161 0.000 0.202 311 G C 0.097 174.984 174.900 -0.022 0.000 0.992 311 G CA -0.782 44.310 45.100 -0.013 0.000 0.764 311 G HN 0.490 nan 8.290 nan 0.000 0.525 312 R N 0.822 121.300 120.500 -0.038 0.000 2.594 312 R HA 0.489 4.926 4.340 0.161 0.000 0.272 312 R C -0.485 175.806 176.300 -0.015 0.000 1.074 312 R CA 0.597 56.664 56.100 -0.054 0.000 1.105 312 R CB 0.510 30.745 30.300 -0.107 0.000 1.008 312 R HN 0.111 nan 8.270 nan 0.000 0.472 313 T N 2.715 117.267 114.554 -0.003 0.000 2.791 313 T HA 0.162 4.609 4.350 0.161 0.000 0.288 313 T C -1.263 173.517 174.700 0.132 0.000 0.999 313 T CA -0.488 61.645 62.100 0.055 0.000 0.952 313 T CB 0.582 69.472 68.868 0.036 0.000 0.938 313 T HN 0.396 nan 8.240 nan 0.000 0.444 314 W N 6.011 127.280 121.300 -0.051 0.000 2.417 314 W HA 0.588 5.228 4.660 -0.034 0.000 0.315 314 W C -0.427 176.063 176.519 -0.048 0.000 1.045 314 W CA -1.818 55.492 57.345 -0.059 0.000 1.221 314 W CB 0.655 30.080 29.460 -0.058 0.000 1.309 314 W HN 0.649 nan 8.180 nan 0.000 0.453 315 K N 4.142 124.613 120.400 0.119 0.000 2.509 315 K HA 0.961 5.377 4.320 0.161 0.000 0.266 315 K C -0.366 176.171 176.600 -0.104 0.000 0.987 315 K CA -1.134 55.122 56.287 -0.052 0.000 0.868 315 K CB 1.895 34.397 32.500 0.003 0.000 1.421 315 K HN 0.472 nan 8.250 nan 0.000 0.444 316 G N -0.477 108.245 108.800 -0.129 0.000 2.798 316 G HA2 0.871 4.928 3.960 0.161 0.000 0.286 316 G HA3 0.871 4.928 3.960 0.161 0.000 0.286 316 G C -1.591 173.267 174.900 -0.069 0.000 1.389 316 G CA -0.637 44.398 45.100 -0.108 0.000 0.894 316 G HN 0.878 nan 8.290 nan 0.000 0.488 317 A N -1.651 121.141 122.820 -0.046 0.000 2.522 317 A HA 0.713 5.130 4.320 0.161 0.000 0.294 317 A C -0.892 176.710 177.584 0.031 0.000 1.001 317 A CA 0.108 52.132 52.037 -0.020 0.000 0.642 317 A CB 0.639 19.651 19.000 0.020 0.000 1.326 317 A HN 2.238 nan 8.150 nan 0.000 0.435 318 V N -1.639 118.320 119.914 0.075 0.000 2.881 318 V HA 0.776 4.992 4.120 0.161 0.000 0.316 318 V C 0.659 176.958 176.094 0.341 0.000 1.070 318 V CA -0.010 62.416 62.300 0.211 0.000 0.976 318 V CB 0.968 32.932 31.823 0.235 0.000 1.038 318 V HN 1.686 nan 8.190 nan 0.000 0.446 319 Y N 1.949 122.471 120.300 0.369 0.000 3.978 319 Y HA -0.269 4.376 4.550 0.158 0.000 0.219 319 Y C 1.700 177.770 175.900 0.284 0.000 1.153 319 Y CA 0.915 59.201 58.100 0.311 0.000 1.718 319 Y CB -0.948 37.558 38.460 0.076 0.000 1.541 319 Y HN 1.778 nan 8.280 nan 0.000 0.640 320 G N -0.402 108.615 108.800 0.362 0.000 2.258 320 G HA2 -0.087 3.970 3.960 0.161 0.000 0.274 320 G HA3 -0.087 3.970 3.960 0.161 0.000 0.274 320 G C 1.106 176.022 174.900 0.026 0.000 1.021 320 G CA 1.039 46.260 45.100 0.202 0.000 0.798 320 G HN 1.913 nan 8.290 nan 0.000 0.507 321 G N -2.147 106.702 108.800 0.083 0.000 2.168 321 G HA2 -0.264 3.793 3.960 0.161 0.000 0.263 321 G HA3 -0.264 3.793 3.960 0.161 0.000 0.263 321 G C 0.360 175.227 174.900 -0.055 0.000 0.977 321 G CA 0.490 45.580 45.100 -0.016 0.000 0.659 321 G HN 1.170 nan 8.290 nan 0.000 0.533 322 F N 1.139 121.095 119.950 0.010 0.000 2.427 322 F HA 0.403 5.030 4.527 0.168 0.000 0.352 322 F C 1.280 176.997 175.800 -0.139 0.000 1.100 322 F CA -0.374 57.583 58.000 -0.073 0.000 1.191 322 F CB 0.887 39.806 39.000 -0.133 0.000 1.128 322 F HN -0.147 nan 8.300 nan 0.000 0.533 323 K N 2.688 123.148 120.400 0.099 0.000 2.363 323 K HA 0.021 4.437 4.320 0.161 0.000 0.289 323 K C 1.207 177.752 176.600 -0.092 0.000 1.063 323 K CA 0.073 56.360 56.287 -0.001 0.000 0.967 323 K CB 0.705 33.212 32.500 0.010 0.000 0.987 323 K HN 0.833 nan 8.250 nan 0.000 0.473 324 S N 3.533 119.093 115.700 -0.234 0.000 2.380 324 S HA -0.331 4.236 4.470 0.161 0.000 0.229 324 S C 1.932 176.385 174.600 -0.244 0.000 1.050 324 S CA 1.582 59.532 58.200 -0.416 0.000 1.100 324 S CB -0.174 62.760 63.200 -0.443 0.000 0.984 324 S HN 0.663 nan 8.310 nan 0.000 0.434 325 K N 1.276 121.595 120.400 -0.136 0.000 2.097 325 K HA -0.089 4.328 4.320 0.161 0.000 0.206 325 K C 2.255 178.811 176.600 -0.074 0.000 1.049 325 K CA 1.667 57.901 56.287 -0.088 0.000 0.933 325 K CB -0.158 32.309 32.500 -0.055 0.000 0.717 325 K HN 0.668 nan 8.250 nan 0.000 0.442 326 E N -1.070 119.094 120.200 -0.059 0.000 2.051 326 E HA -0.040 4.407 4.350 0.161 0.000 0.189 326 E C 2.079 178.653 176.600 -0.043 0.000 0.979 326 E CA 0.897 57.278 56.400 -0.032 0.000 0.803 326 E CB -0.163 29.536 29.700 -0.001 0.000 0.761 326 E HN 0.471 nan 8.360 nan 0.000 0.451 327 G N 1.485 110.249 108.800 -0.060 0.000 2.446 327 G HA2 -0.255 3.801 3.960 0.161 0.000 0.217 327 G HA3 -0.255 3.801 3.960 0.161 0.000 0.217 327 G C 1.539 176.264 174.900 -0.292 0.000 1.168 327 G CA 0.722 45.747 45.100 -0.125 0.000 0.771 327 G HN 0.041 nan 8.290 nan 0.000 0.551 328 I N 2.019 122.417 120.570 -0.287 0.000 2.163 328 I HA -0.058 4.208 4.170 0.161 0.000 0.243 328 I C -0.033 176.003 176.117 -0.135 0.000 1.085 328 I CA 1.065 62.225 61.300 -0.232 0.000 1.347 328 I CB -0.941 36.954 38.000 -0.175 0.000 1.044 328 I HN 0.133 nan 8.210 nan 0.000 0.408 329 P HA -0.169 nan 4.420 nan 0.000 0.215 329 P C 1.521 178.801 177.300 -0.033 0.000 1.153 329 P CA 1.628 64.695 63.100 -0.055 0.000 0.853 329 P CB -0.027 31.648 31.700 -0.041 0.000 0.788 330 K N -0.665 119.718 120.400 -0.029 0.000 2.097 330 K HA -0.062 4.355 4.320 0.161 0.000 0.205 330 K C 2.048 178.673 176.600 0.041 0.000 1.050 330 K CA 1.081 57.376 56.287 0.014 0.000 0.938 330 K CB -0.682 31.841 32.500 0.038 0.000 0.718 330 K HN 0.163 nan 8.250 nan 0.000 0.442 331 L N 0.657 121.875 121.223 -0.008 0.000 2.093 331 L HA -0.161 4.276 4.340 0.161 0.000 0.208 331 L C 2.277 179.245 176.870 0.162 0.000 1.085 331 L CA 0.744 55.635 54.840 0.085 0.000 0.755 331 L CB -0.354 41.672 42.059 -0.055 0.000 0.904 331 L HN -0.006 nan 8.230 nan 0.000 0.435 332 V N -0.057 119.876 119.914 0.032 0.000 2.427 332 V HA -0.232 3.984 4.120 0.161 0.000 0.248 332 V C 2.698 178.812 176.094 0.034 0.000 1.051 332 V CA 1.666 63.952 62.300 -0.024 0.000 1.048 332 V CB -0.679 31.095 31.823 -0.082 0.000 0.666 332 V HN 0.463 nan 8.190 nan 0.000 0.456 333 A N -0.178 122.665 122.820 0.038 0.000 1.930 333 A HA -0.214 4.202 4.320 0.161 0.000 0.217 333 A C 1.980 179.592 177.584 0.047 0.000 1.175 333 A CA 1.831 53.891 52.037 0.038 0.000 0.627 333 A CB -0.518 18.501 19.000 0.030 0.000 0.815 333 A HN 0.520 nan 8.150 nan 0.000 0.443 334 D N -1.018 119.440 120.400 0.096 0.000 2.144 334 D HA -0.124 4.612 4.640 0.161 0.000 0.199 334 D C 1.590 177.843 176.300 -0.077 0.000 0.984 334 D CA 1.186 55.254 54.000 0.113 0.000 0.834 334 D CB -0.429 40.558 40.800 0.313 0.000 0.955 334 D HN 0.490 nan 8.370 nan 0.000 0.465 335 F N 1.151 120.850 119.950 -0.418 0.000 2.102 335 F HA -0.197 4.427 4.527 0.160 0.000 0.298 335 F C 2.144 177.684 175.800 -0.432 0.000 1.105 335 F CA 1.161 58.660 58.000 -0.836 0.000 1.239 335 F CB -0.121 38.415 39.000 -0.774 0.000 0.991 335 F HN -0.205 nan 8.300 nan 0.000 0.474 336 M N 0.742 120.377 119.600 0.057 0.000 2.108 336 M HA -0.109 4.468 4.480 0.161 0.000 0.261 336 M C 2.277 178.503 176.300 -0.123 0.000 1.066 336 M CA 1.562 56.861 55.300 -0.001 0.000 1.107 336 M CB -2.096 30.529 32.600 0.041 0.000 1.356 336 M HN 0.305 nan 8.290 nan 0.000 0.406 337 A N -0.230 122.525 122.820 -0.108 0.000 2.261 337 A HA -0.012 4.404 4.320 0.161 0.000 0.208 337 A C 0.975 178.469 177.584 -0.151 0.000 1.223 337 A CA 0.373 52.352 52.037 -0.097 0.000 0.833 337 A CB -0.731 18.245 19.000 -0.039 0.000 0.830 337 A HN 0.612 nan 8.150 nan 0.000 0.483 338 K N -1.559 118.672 120.400 -0.282 0.000 3.274 338 K HA -0.247 4.169 4.320 0.161 0.000 0.300 338 K C 0.829 177.288 176.600 -0.235 0.000 1.230 338 K CA 1.362 57.453 56.287 -0.326 0.000 0.884 338 K CB -1.398 30.971 32.500 -0.218 0.000 1.242 338 K HN 0.625 nan 8.250 nan 0.000 0.467 339 K N 0.171 120.465 120.400 -0.177 0.000 2.147 339 K HA -0.091 4.325 4.320 0.161 0.000 0.205 339 K C 0.794 177.454 176.600 0.100 0.000 1.049 339 K CA 1.616 57.908 56.287 0.008 0.000 0.936 339 K CB -0.122 32.461 32.500 0.138 0.000 0.722 339 K HN 0.390 nan 8.250 nan 0.000 0.446 340 F N -2.589 117.285 119.950 -0.127 0.000 2.654 340 F HA 0.496 5.122 4.527 0.165 0.000 0.308 340 F C -0.708 174.953 175.800 -0.230 0.000 1.108 340 F CA -1.323 56.608 58.000 -0.115 0.000 0.957 340 F CB 1.435 40.394 39.000 -0.067 0.000 1.309 340 F HN -0.368 nan 8.300 nan 0.000 0.446 341 S N 1.449 117.114 115.700 -0.059 0.000 2.621 341 S HA 0.716 5.283 4.470 0.161 0.000 0.302 341 S C -0.202 174.457 174.600 0.099 0.000 1.093 341 S CA -0.728 57.377 58.200 -0.159 0.000 1.017 341 S CB 1.493 64.629 63.200 -0.108 0.000 1.077 341 S HN 0.836 nan 8.310 nan 0.000 0.517 342 L N 1.812 123.114 121.223 0.131 0.000 2.817 342 L HA 0.284 4.721 4.340 0.161 0.000 0.248 342 L C 1.191 178.136 176.870 0.125 0.000 1.133 342 L CA -0.060 54.884 54.840 0.173 0.000 0.935 342 L CB 0.023 42.199 42.059 0.194 0.000 1.266 342 L HN 0.583 nan 8.230 nan 0.000 0.535 343 D N 1.582 122.034 120.400 0.087 0.000 2.158 343 D HA -0.220 4.516 4.640 0.161 0.000 0.197 343 D C 2.127 178.463 176.300 0.061 0.000 0.995 343 D CA 1.713 55.748 54.000 0.060 0.000 0.846 343 D CB 0.253 41.068 40.800 0.026 0.000 0.941 343 D HN 0.367 nan 8.370 nan 0.000 0.456 344 A N 0.567 123.430 122.820 0.072 0.000 2.019 344 A HA -0.095 4.321 4.320 0.161 0.000 0.219 344 A C 2.390 180.027 177.584 0.087 0.000 1.164 344 A CA 0.729 52.811 52.037 0.074 0.000 0.644 344 A CB -0.550 18.500 19.000 0.083 0.000 0.805 344 A HN 0.207 nan 8.150 nan 0.000 0.449 345 L N -0.782 120.505 121.223 0.108 0.000 2.179 345 L HA 0.096 4.532 4.340 0.161 0.000 0.208 345 L C 0.231 177.156 176.870 0.092 0.000 1.096 345 L CA 0.317 55.225 54.840 0.113 0.000 0.779 345 L CB -0.297 41.852 42.059 0.151 0.000 0.922 345 L HN 0.234 nan 8.230 nan 0.000 0.443 346 I N 0.476 121.095 120.570 0.081 0.000 2.291 346 I HA 0.004 4.271 4.170 0.161 0.000 0.292 346 I C 1.290 177.444 176.117 0.062 0.000 1.064 346 I CA -0.009 61.332 61.300 0.069 0.000 1.269 346 I CB 1.224 39.257 38.000 0.056 0.000 1.418 346 I HN 0.086 nan 8.210 nan 0.000 0.485 347 T N 0.517 115.130 114.554 0.098 0.000 2.990 347 T HA 0.215 4.662 4.350 0.161 0.000 0.250 347 T C 0.420 175.098 174.700 -0.038 0.000 1.041 347 T CA 0.281 62.430 62.100 0.081 0.000 1.010 347 T CB 0.024 69.010 68.868 0.197 0.000 1.003 347 T HN 0.472 nan 8.240 nan 0.000 0.499 348 H N -0.455 118.608 119.070 -0.012 0.000 2.930 348 H HA 0.757 5.409 4.556 0.161 0.000 0.371 348 H C -1.379 173.935 175.328 -0.022 0.000 1.169 348 H CA -0.770 55.266 56.048 -0.020 0.000 1.157 348 H CB 2.301 32.043 29.762 -0.033 0.000 1.789 348 H HN 0.076 nan 8.280 nan 0.000 0.547 349 V N 3.227 123.188 119.914 0.079 0.000 2.760 349 V HA 0.553 4.770 4.120 0.161 0.000 0.309 349 V C -0.735 175.372 176.094 0.022 0.000 1.077 349 V CA -0.682 61.640 62.300 0.036 0.000 0.910 349 V CB 1.976 33.807 31.823 0.014 0.000 1.008 349 V HN 0.502 nan 8.190 nan 0.000 0.424 350 L N 4.580 125.801 121.223 -0.004 0.000 2.469 350 L HA 0.616 5.053 4.340 0.161 0.000 0.256 350 L C -2.707 174.129 176.870 -0.058 0.000 1.006 350 L CA -1.756 53.067 54.840 -0.029 0.000 0.832 350 L CB 3.572 45.605 42.059 -0.044 0.000 1.421 350 L HN 0.413 nan 8.230 nan 0.000 0.410 351 P HA 0.052 nan 4.420 nan 0.000 0.276 351 P C 0.528 177.735 177.300 -0.154 0.000 1.244 351 P CA -0.336 62.712 63.100 -0.087 0.000 0.801 351 P CB 0.849 32.512 31.700 -0.062 0.000 1.006 352 F N 2.630 122.324 119.950 -0.427 0.000 2.154 352 F HA -0.238 4.385 4.527 0.161 0.000 0.301 352 F C 1.855 177.435 175.800 -0.366 0.000 1.087 352 F CA 1.944 59.584 58.000 -0.601 0.000 1.274 352 F CB -0.614 37.720 39.000 -1.110 0.000 1.009 352 F HN 0.285 nan 8.300 nan 0.000 0.485 353 E N 0.521 120.455 120.200 -0.443 0.000 2.401 353 E HA -0.202 4.245 4.350 0.161 0.000 0.199 353 E C 0.834 177.221 176.600 -0.356 0.000 1.023 353 E CA 1.044 57.178 56.400 -0.443 0.000 0.859 353 E CB -0.747 28.833 29.700 -0.200 0.000 0.780 353 E HN 0.475 nan 8.360 nan 0.000 0.523 354 K N 0.759 120.981 120.400 -0.297 0.000 2.981 354 K HA 0.305 4.722 4.320 0.161 0.000 0.213 354 K C 1.249 177.719 176.600 -0.216 0.000 1.154 354 K CA -0.225 55.940 56.287 -0.204 0.000 1.111 354 K CB 0.297 32.721 32.500 -0.127 0.000 0.975 354 K HN 0.026 nan 8.250 nan 0.000 0.462 355 I N 0.635 120.998 120.570 -0.345 0.000 2.226 355 I HA -0.332 3.934 4.170 0.161 0.000 0.245 355 I C 1.292 177.379 176.117 -0.051 0.000 1.100 355 I CA 1.503 62.618 61.300 -0.309 0.000 1.374 355 I CB 0.198 37.818 38.000 -0.633 0.000 1.057 355 I HN 0.380 nan 8.210 nan 0.000 0.413 356 N N 0.849 119.514 118.700 -0.058 0.000 2.205 356 N HA -0.264 4.573 4.740 0.161 0.000 0.186 356 N C 1.704 177.235 175.510 0.034 0.000 1.015 356 N CA 1.426 54.493 53.050 0.028 0.000 0.862 356 N CB -0.320 38.155 38.487 -0.020 0.000 0.986 356 N HN 0.578 nan 8.380 nan 0.000 0.429 357 E N 0.194 120.382 120.200 -0.020 0.000 2.107 357 E HA -0.062 4.384 4.350 0.161 0.000 0.191 357 E C 1.875 178.443 176.600 -0.053 0.000 0.982 357 E CA 0.833 57.212 56.400 -0.035 0.000 0.809 357 E CB -0.119 29.551 29.700 -0.049 0.000 0.756 357 E HN 0.341 nan 8.360 nan 0.000 0.459 358 G N -0.245 108.525 108.800 -0.051 0.000 2.443 358 G HA2 -0.213 3.844 3.960 0.161 0.000 0.219 358 G HA3 -0.213 3.844 3.960 0.161 0.000 0.219 358 G C 1.168 175.954 174.900 -0.191 0.000 1.131 358 G CA 0.214 45.240 45.100 -0.123 0.000 0.775 358 G HN 0.198 nan 8.290 nan 0.000 0.547 359 F N 1.226 121.044 119.950 -0.219 0.000 2.234 359 F HA 0.085 4.709 4.527 0.161 0.000 0.296 359 F C 2.342 177.777 175.800 -0.609 0.000 1.089 359 F CA 1.006 58.799 58.000 -0.345 0.000 1.343 359 F CB 0.083 38.958 39.000 -0.209 0.000 1.040 359 F HN 0.031 nan 8.300 nan 0.000 0.498 360 D N 0.323 120.618 120.400 -0.175 0.000 2.123 360 D HA -0.172 4.565 4.640 0.161 0.000 0.196 360 D C 2.437 178.656 176.300 -0.135 0.000 0.992 360 D CA 1.195 55.123 54.000 -0.120 0.000 0.833 360 D CB -0.516 40.268 40.800 -0.026 0.000 0.954 360 D HN 0.240 nan 8.370 nan 0.000 0.455 361 L N 0.089 121.204 121.223 -0.180 0.000 2.083 361 L HA -0.158 4.278 4.340 0.161 0.000 0.209 361 L C 2.386 179.136 176.870 -0.199 0.000 1.083 361 L CA 0.409 55.118 54.840 -0.217 0.000 0.752 361 L CB -0.257 41.589 42.059 -0.355 0.000 0.899 361 L HN 0.077 nan 8.230 nan 0.000 0.433 362 L N -0.618 120.454 121.223 -0.252 0.000 2.017 362 L HA -0.249 4.188 4.340 0.161 0.000 0.208 362 L C 2.419 179.278 176.870 -0.017 0.000 1.073 362 L CA 1.935 56.663 54.840 -0.186 0.000 0.745 362 L CB -0.632 41.253 42.059 -0.289 0.000 0.894 362 L HN 0.266 nan 8.230 nan 0.000 0.432 363 H N -1.269 117.794 119.070 -0.011 0.000 2.353 363 H HA -0.120 4.533 4.556 0.161 0.000 0.300 363 H C 2.356 177.682 175.328 -0.003 0.000 1.090 363 H CA 1.217 57.272 56.048 0.013 0.000 1.327 363 H CB -0.167 29.616 29.762 0.036 0.000 1.383 363 H HN 0.560 nan 8.280 nan 0.000 0.508 364 S N -0.155 115.606 115.700 0.100 0.000 2.447 364 S HA -0.023 4.544 4.470 0.161 0.000 0.233 364 S C 2.029 176.639 174.600 0.017 0.000 1.006 364 S CA 0.802 59.028 58.200 0.042 0.000 0.957 364 S CB -0.163 63.042 63.200 0.009 0.000 0.773 364 S HN 0.746 nan 8.310 nan 0.000 0.507 365 G N 1.020 109.822 108.800 0.003 0.000 2.176 365 G HA2 -0.287 3.770 3.960 0.161 0.000 0.253 365 G HA3 -0.287 3.770 3.960 0.161 0.000 0.253 365 G C 0.705 175.594 174.900 -0.019 0.000 0.979 365 G CA 0.463 45.560 45.100 -0.005 0.000 0.641 365 G HN 0.575 nan 8.290 nan 0.000 0.530 366 K N 0.552 120.930 120.400 -0.036 0.000 2.366 366 K HA 0.237 4.654 4.320 0.161 0.000 0.198 366 K C 1.448 178.046 176.600 -0.002 0.000 1.044 366 K CA 0.988 57.267 56.287 -0.013 0.000 0.973 366 K CB 0.180 32.673 32.500 -0.010 0.000 0.767 366 K HN 0.628 nan 8.250 nan 0.000 0.475 367 S N -0.666 114.976 115.700 -0.097 0.000 2.568 367 S HA 0.393 4.960 4.470 0.161 0.000 0.302 367 S C 0.554 175.146 174.600 -0.013 0.000 1.082 367 S CA -0.999 57.156 58.200 -0.076 0.000 1.009 367 S CB 1.403 64.430 63.200 -0.289 0.000 1.069 367 S HN -0.202 nan 8.310 nan 0.000 0.500 368 I N 0.461 121.057 120.570 0.043 0.000 3.716 368 I HA 0.340 4.607 4.170 0.161 0.000 0.229 368 I C 0.810 176.937 176.117 0.015 0.000 1.022 368 I CA 0.582 61.906 61.300 0.041 0.000 1.503 368 I CB -0.589 37.453 38.000 0.070 0.000 1.378 368 I HN 0.560 nan 8.210 nan 0.000 0.449 369 R N 1.040 121.563 120.500 0.039 0.000 2.445 369 R HA 0.441 4.877 4.340 0.161 0.000 0.308 369 R C -0.949 175.364 176.300 0.022 0.000 0.961 369 R CA -0.300 55.809 56.100 0.014 0.000 0.862 369 R CB 1.421 31.744 30.300 0.038 0.000 1.144 369 R HN 0.188 nan 8.270 nan 0.000 0.447 370 T N 2.399 116.934 114.554 -0.033 0.000 2.767 370 T HA 0.349 4.796 4.350 0.161 0.000 0.284 370 T C -0.121 174.571 174.700 -0.013 0.000 0.973 370 T CA -0.371 61.719 62.100 -0.017 0.000 0.996 370 T CB 1.486 70.293 68.868 -0.101 0.000 0.927 370 T HN 0.092 nan 8.240 nan 0.000 0.456 371 V N 5.540 125.465 119.914 0.019 0.000 2.394 371 V HA 0.424 4.641 4.120 0.161 0.000 0.282 371 V C -0.064 176.040 176.094 0.017 0.000 1.031 371 V CA -0.775 61.542 62.300 0.028 0.000 0.881 371 V CB 1.301 33.147 31.823 0.038 0.000 0.982 371 V HN 0.715 nan 8.190 nan 0.000 0.451 372 L N 5.178 126.415 121.223 0.024 0.000 2.275 372 L HA 0.568 5.004 4.340 0.161 0.000 0.288 372 L C 0.447 177.307 176.870 -0.017 0.000 1.046 372 L CA -0.270 54.548 54.840 -0.037 0.000 0.805 372 L CB 1.838 43.847 42.059 -0.083 0.000 1.193 372 L HN 0.763 nan 8.230 nan 0.000 0.426 373 T N -0.834 113.689 114.554 -0.052 0.000 2.824 373 T HA 0.629 5.076 4.350 0.161 0.000 0.280 373 T C -0.267 174.408 174.700 -0.042 0.000 0.995 373 T CA -0.586 61.538 62.100 0.039 0.000 1.009 373 T CB 1.220 70.115 68.868 0.045 0.000 0.955 373 T HN 0.082 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.623 4.527 0.161 0.000 0.279 374 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 374 F CB 0.000 38.910 39.000 -0.149 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574