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 2yxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLIPILEKI PEVELPVKEI TFKEKLKWTG IVLVLYFIMG CIDVYTAGAQ DATA SEQUENCE IPAIFEFWXX XXXGRIGTLI TLGIGPIVTA GIIMQLLVGS GIIQMDLSIP DATA SEQUENCE ENRALFQGCQ KLLSIIMCFV EAVLFVGAGA FGILTPLLAF LVIIQIAFGS DATA SEQUENCE IILIYLDEIV SKYGIGSGIG LFIAAGVSQT IFVGALGPEG YLWKFLNSLI DATA SEQUENCE QGVPNIEYIA PIIGTIIVFL MVVYAECMRV EIPLAHGRIK GAVGKYPIKF DATA SEQUENCE VYVSNIPVIL AAALFANIQL WGLALYRMGI PILGHYEGGR AVDGIAYYLS DATA SEQUENCE TPYGLSSVIS DPIHAIVYMI AMIITCVMFG IFWVETTGLD PKSMAKRIGS DATA SEQUENCE LGMAIKGFRK SEKAIEHRLK RYIPPLTVMS SAFVGFLATI ANFIGALGGG DATA SEQUENCE TGVLLTVSIV YRMYEQLLRE KVSELHPAIA KL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.295 56.287 0.014 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 K N 1.069 121.480 120.400 0.018 0.000 2.571 3 K HA 0.361 4.689 4.320 0.013 0.000 0.289 3 K C -0.154 176.458 176.600 0.019 0.000 1.028 3 K CA -0.764 55.535 56.287 0.021 0.000 0.895 3 K CB 1.209 33.723 32.500 0.024 0.000 1.534 3 K HN 0.579 nan 8.250 nan 0.000 0.421 4 L N 2.629 123.865 121.223 0.021 0.000 2.949 4 L HA 0.096 4.444 4.340 0.013 0.000 0.263 4 L C 1.629 178.510 176.870 0.018 0.000 1.190 4 L CA 0.194 55.046 54.840 0.020 0.000 1.022 4 L CB -1.024 41.048 42.059 0.021 0.000 1.313 4 L HN 0.451 nan 8.230 nan 0.000 0.413 5 I N 0.720 121.301 120.570 0.017 0.000 2.315 5 I HA -0.194 3.984 4.170 0.013 0.000 0.251 5 I C 0.083 176.209 176.117 0.015 0.000 1.125 5 I CA 1.113 62.422 61.300 0.016 0.000 1.392 5 I CB -1.600 36.409 38.000 0.015 0.000 1.065 5 I HN 0.374 nan 8.210 nan 0.000 0.424 6 P HA -0.176 nan 4.420 nan 0.000 0.208 6 P C 1.860 179.170 177.300 0.016 0.000 1.195 6 P CA 1.698 64.807 63.100 0.014 0.000 0.927 6 P CB -0.140 31.568 31.700 0.013 0.000 0.778 7 I N -0.294 120.286 120.570 0.016 0.000 2.264 7 I HA -0.184 3.994 4.170 0.013 0.000 0.248 7 I C 2.752 178.882 176.117 0.021 0.000 1.111 7 I CA 1.042 62.352 61.300 0.018 0.000 1.382 7 I CB -1.719 36.291 38.000 0.017 0.000 1.060 7 I HN -0.027 nan 8.210 nan 0.000 0.418 8 L N 0.844 122.079 121.223 0.019 0.000 2.127 8 L HA -0.214 4.134 4.340 0.013 0.000 0.211 8 L C 2.256 179.137 176.870 0.019 0.000 1.089 8 L CA 1.607 56.458 54.840 0.019 0.000 0.757 8 L CB -0.180 41.889 42.059 0.016 0.000 0.899 8 L HN 0.237 nan 8.230 nan 0.000 0.434 9 E N -0.770 119.442 120.200 0.019 0.000 2.435 9 E HA -0.179 4.179 4.350 0.013 0.000 0.195 9 E C 1.712 178.326 176.600 0.022 0.000 1.029 9 E CA 0.213 56.624 56.400 0.019 0.000 0.865 9 E CB 0.303 30.013 29.700 0.016 0.000 0.833 9 E HN 0.238 nan 8.360 nan 0.000 0.510 10 K N 0.762 121.176 120.400 0.024 0.000 2.243 10 K HA 0.084 4.412 4.320 0.013 0.000 0.201 10 K C 0.331 176.953 176.600 0.037 0.000 1.051 10 K CA 0.167 56.470 56.287 0.027 0.000 0.970 10 K CB 0.264 32.778 32.500 0.022 0.000 0.755 10 K HN -0.024 nan 8.250 nan 0.000 0.465 11 I N 3.738 124.333 120.570 0.042 0.000 2.578 11 I HA 0.026 4.204 4.170 0.013 0.000 0.286 11 I C -1.845 174.321 176.117 0.082 0.000 1.126 11 I CA -1.696 59.644 61.300 0.066 0.000 1.380 11 I CB 0.263 38.298 38.000 0.058 0.000 1.408 11 I HN 0.100 nan 8.210 nan 0.000 0.532 12 P HA 0.015 nan 4.420 nan 0.000 0.270 12 P C -0.397 176.959 177.300 0.093 0.000 1.216 12 P CA 0.175 63.367 63.100 0.153 0.000 0.788 12 P CB 0.661 32.510 31.700 0.248 0.000 0.883 13 E N -0.024 120.198 120.200 0.036 0.000 2.415 13 E HA 0.569 4.927 4.350 0.013 0.000 0.255 13 E C -1.728 174.835 176.600 -0.062 0.000 0.936 13 E CA -0.728 55.630 56.400 -0.070 0.000 0.876 13 E CB 1.153 30.827 29.700 -0.044 0.000 1.696 13 E HN 0.035 nan 8.360 nan 0.000 0.435 14 V N 1.832 121.696 119.914 -0.085 0.000 2.495 14 V HA 0.343 4.471 4.120 0.013 0.000 0.298 14 V C -0.302 175.798 176.094 0.009 0.000 1.031 14 V CA -0.928 61.334 62.300 -0.063 0.000 0.871 14 V CB 1.515 33.260 31.823 -0.130 0.000 0.988 14 V HN 0.621 nan 8.190 nan 0.000 0.432 15 E N 5.716 125.942 120.200 0.044 0.000 2.292 15 E HA 0.105 4.462 4.350 0.013 0.000 0.265 15 E C -0.685 176.022 176.600 0.178 0.000 1.093 15 E CA -0.305 56.150 56.400 0.091 0.000 0.922 15 E CB 0.596 30.351 29.700 0.092 0.000 1.001 15 E HN 0.696 nan 8.360 nan 0.000 0.444 16 L N 3.961 125.243 121.223 0.099 0.000 2.261 16 L HA 0.549 4.897 4.340 0.013 0.000 0.289 16 L C -2.268 174.593 176.870 -0.015 0.000 1.059 16 L CA -2.166 52.701 54.840 0.044 0.000 0.816 16 L CB 0.508 42.570 42.059 0.005 0.000 1.191 16 L HN 0.176 nan 8.230 nan 0.000 0.431 17 P HA 0.160 nan 4.420 nan 0.000 0.281 17 P C 0.598 177.853 177.300 -0.074 0.000 1.252 17 P CA -0.484 62.578 63.100 -0.063 0.000 0.778 17 P CB 1.737 33.388 31.700 -0.082 0.000 0.895 18 V N 2.121 122.013 119.914 -0.037 0.000 3.630 18 V HA -0.027 4.101 4.120 0.013 0.000 0.273 18 V C 1.265 177.343 176.094 -0.028 0.000 1.248 18 V CA 0.775 63.056 62.300 -0.032 0.000 1.170 18 V CB -1.027 30.786 31.823 -0.015 0.000 0.899 18 V HN 0.493 nan 8.190 nan 0.000 0.457 19 K N 1.224 121.605 120.400 -0.032 0.000 2.332 19 K HA 0.189 4.517 4.320 0.013 0.000 0.246 19 K C 0.494 177.079 176.600 -0.025 0.000 1.066 19 K CA -0.292 55.983 56.287 -0.020 0.000 0.898 19 K CB 0.354 32.849 32.500 -0.009 0.000 1.192 19 K HN 0.361 nan 8.250 nan 0.000 0.509 20 E N 1.651 121.844 120.200 -0.010 0.000 2.152 20 E HA 0.119 4.477 4.350 0.013 0.000 0.285 20 E C -0.836 175.762 176.600 -0.003 0.000 1.043 20 E CA -0.496 55.901 56.400 -0.004 0.000 0.839 20 E CB 0.124 29.827 29.700 0.006 0.000 1.069 20 E HN 0.256 nan 8.360 nan 0.000 0.399 21 I N 2.644 123.207 120.570 -0.011 0.000 2.412 21 I HA 0.193 4.371 4.170 0.013 0.000 0.279 21 I C 0.180 176.317 176.117 0.033 0.000 1.063 21 I CA -0.934 60.365 61.300 -0.001 0.000 1.193 21 I CB 0.498 38.463 38.000 -0.059 0.000 1.370 21 I HN 0.217 nan 8.210 nan 0.000 0.479 22 T N 0.565 115.149 114.554 0.050 0.000 2.932 22 T HA 0.099 4.457 4.350 0.013 0.000 0.312 22 T C 0.957 175.723 174.700 0.110 0.000 1.071 22 T CA -0.206 61.943 62.100 0.081 0.000 1.128 22 T CB 0.694 69.604 68.868 0.071 0.000 0.984 22 T HN 0.484 nan 8.240 nan 0.000 0.549 23 F N 2.305 122.258 119.950 0.005 0.000 2.063 23 F HA -0.162 4.373 4.527 0.013 0.000 0.298 23 F C 2.367 178.177 175.800 0.017 0.000 1.109 23 F CA 1.786 59.790 58.000 0.007 0.000 1.212 23 F CB -0.397 38.599 39.000 -0.006 0.000 0.973 23 F HN 0.610 nan 8.300 nan 0.000 0.480 24 K N -0.137 120.370 120.400 0.178 0.000 2.160 24 K HA -0.231 4.097 4.320 0.013 0.000 0.206 24 K C 1.985 178.565 176.600 -0.033 0.000 1.047 24 K CA 1.960 58.286 56.287 0.065 0.000 0.930 24 K CB -0.302 32.254 32.500 0.094 0.000 0.720 24 K HN 0.518 nan 8.250 nan 0.000 0.450 25 E N 0.642 120.836 120.200 -0.010 0.000 2.042 25 E HA -0.083 4.275 4.350 0.013 0.000 0.189 25 E C 1.889 178.533 176.600 0.074 0.000 0.974 25 E CA 0.651 57.052 56.400 0.001 0.000 0.806 25 E CB 0.100 29.831 29.700 0.052 0.000 0.769 25 E HN 0.176 nan 8.360 nan 0.000 0.451 26 K N 0.775 121.205 120.400 0.050 0.000 2.127 26 K HA -0.204 4.124 4.320 0.013 0.000 0.208 26 K C 2.189 178.778 176.600 -0.019 0.000 1.047 26 K CA 0.941 57.257 56.287 0.049 0.000 0.927 26 K CB -0.171 32.279 32.500 -0.084 0.000 0.716 26 K HN 0.079 nan 8.250 nan 0.000 0.450 27 L N 1.181 122.297 121.223 -0.179 0.000 1.961 27 L HA -0.227 4.121 4.340 0.013 0.000 0.209 27 L C 2.159 178.999 176.870 -0.050 0.000 1.075 27 L CA 1.601 56.329 54.840 -0.187 0.000 0.749 27 L CB -0.198 41.690 42.059 -0.285 0.000 0.890 27 L HN 0.049 nan 8.230 nan 0.000 0.433 28 K N -1.239 119.129 120.400 -0.054 0.000 2.173 28 K HA -0.269 4.059 4.320 0.013 0.000 0.207 28 K C 1.794 178.388 176.600 -0.011 0.000 1.046 28 K CA 2.073 58.324 56.287 -0.060 0.000 0.929 28 K CB -0.342 32.084 32.500 -0.124 0.000 0.720 28 K HN 0.384 nan 8.250 nan 0.000 0.453 29 W N 1.140 122.421 121.300 -0.031 0.000 2.381 29 W HA -0.201 4.466 4.660 0.013 0.000 0.321 29 W C 2.532 179.030 176.519 -0.035 0.000 1.196 29 W CA 1.271 58.613 57.345 -0.005 0.000 1.304 29 W CB -0.516 28.968 29.460 0.041 0.000 1.166 29 W HN 0.017 nan 8.180 nan 0.000 0.473 30 T N -0.097 114.596 114.554 0.232 0.000 2.620 30 T HA -0.305 4.053 4.350 0.013 0.000 0.267 30 T C 1.757 176.479 174.700 0.036 0.000 1.044 30 T CA 1.962 64.096 62.100 0.058 0.000 1.161 30 T CB -1.362 67.488 68.868 -0.031 0.000 0.862 30 T HN 0.410 nan 8.240 nan 0.000 0.438 31 G N 1.093 109.911 108.800 0.029 0.000 2.513 31 G HA2 -0.261 3.707 3.960 0.013 0.000 0.219 31 G HA3 -0.261 3.707 3.960 0.013 0.000 0.219 31 G C 1.546 176.469 174.900 0.039 0.000 1.160 31 G CA 1.113 46.221 45.100 0.013 0.000 0.767 31 G HN 0.471 nan 8.290 nan 0.000 0.571 32 I N 0.993 121.613 120.570 0.084 0.000 2.226 32 I HA -0.147 4.031 4.170 0.013 0.000 0.245 32 I C 2.867 179.059 176.117 0.124 0.000 1.100 32 I CA 1.027 62.391 61.300 0.106 0.000 1.374 32 I CB -0.240 37.845 38.000 0.143 0.000 1.057 32 I HN 0.103 nan 8.210 nan 0.000 0.413 33 V N 0.184 120.179 119.914 0.135 0.000 2.237 33 V HA -0.284 3.844 4.120 0.013 0.000 0.245 33 V C 2.476 178.624 176.094 0.090 0.000 1.046 33 V CA 1.873 64.245 62.300 0.119 0.000 1.007 33 V CB -1.502 30.352 31.823 0.052 0.000 0.638 33 V HN 0.494 nan 8.190 nan 0.000 0.445 34 L N 0.443 121.648 121.223 -0.031 0.000 2.030 34 L HA -0.239 4.109 4.340 0.013 0.000 0.222 34 L C 2.349 179.106 176.870 -0.188 0.000 1.082 34 L CA 2.379 57.106 54.840 -0.187 0.000 0.785 34 L CB -0.656 41.265 42.059 -0.231 0.000 0.895 34 L HN 0.174 nan 8.230 nan 0.000 0.439 35 V N -0.626 119.273 119.914 -0.024 0.000 2.270 35 V HA -0.296 3.832 4.120 0.013 0.000 0.245 35 V C 2.556 178.729 176.094 0.131 0.000 1.043 35 V CA 1.907 64.258 62.300 0.086 0.000 1.014 35 V CB -0.666 31.225 31.823 0.114 0.000 0.645 35 V HN 0.485 nan 8.190 nan 0.000 0.447 36 L N -1.057 120.239 121.223 0.121 0.000 2.151 36 L HA -0.289 4.058 4.340 0.013 0.000 0.215 36 L C 2.421 179.366 176.870 0.126 0.000 1.084 36 L CA 2.144 57.053 54.840 0.116 0.000 0.764 36 L CB -0.696 41.432 42.059 0.115 0.000 0.891 36 L HN 0.475 nan 8.230 nan 0.000 0.435 37 Y N 0.278 120.589 120.300 0.018 0.000 2.090 37 Y HA -0.267 4.291 4.550 0.013 0.000 0.274 37 Y C 2.440 178.398 175.900 0.096 0.000 1.110 37 Y CA 1.480 59.572 58.100 -0.013 0.000 1.092 37 Y CB -0.822 37.619 38.460 -0.032 0.000 0.992 37 Y HN -0.079 nan 8.280 nan 0.000 0.479 38 F N -0.144 119.916 119.950 0.183 0.000 2.106 38 F HA -0.402 4.133 4.527 0.013 0.000 0.299 38 F C 2.292 178.062 175.800 -0.050 0.000 1.082 38 F CA 0.932 58.958 58.000 0.044 0.000 1.244 38 F CB -0.401 38.676 39.000 0.129 0.000 0.997 38 F HN 0.201 nan 8.300 nan 0.000 0.486 39 I N 0.136 120.820 120.570 0.189 0.000 2.142 39 I HA -0.330 3.847 4.170 0.013 0.000 0.240 39 I C 2.361 178.482 176.117 0.006 0.000 1.078 39 I CA 1.780 63.131 61.300 0.085 0.000 1.343 39 I CB -1.156 36.891 38.000 0.079 0.000 1.046 39 I HN 0.244 nan 8.210 nan 0.000 0.405 40 M N 0.220 119.795 119.600 -0.042 0.000 2.149 40 M HA -0.151 4.337 4.480 0.013 0.000 0.261 40 M C 2.192 178.413 176.300 -0.132 0.000 1.064 40 M CA 1.932 57.173 55.300 -0.097 0.000 1.102 40 M CB -0.936 31.573 32.600 -0.151 0.000 1.369 40 M HN 0.325 nan 8.290 nan 0.000 0.408 41 G N -0.899 107.787 108.800 -0.189 0.000 2.509 41 G HA2 -0.156 3.812 3.960 0.013 0.000 0.218 41 G HA3 -0.156 3.812 3.960 0.013 0.000 0.218 41 G C 1.383 176.237 174.900 -0.078 0.000 1.124 41 G CA 0.662 45.661 45.100 -0.168 0.000 0.776 41 G HN 0.477 nan 8.290 nan 0.000 0.547 42 C N 0.419 119.694 119.300 -0.043 0.000 2.485 42 C HA 0.313 4.781 4.460 0.013 0.000 0.278 42 C C 0.901 175.883 174.990 -0.013 0.000 1.356 42 C CA -0.786 58.221 59.018 -0.019 0.000 1.747 42 C CB -0.467 27.273 27.740 0.001 0.000 2.001 42 C HN 0.213 nan 8.230 nan 0.000 0.501 43 I N 2.618 123.178 120.570 -0.017 0.000 2.371 43 I HA 0.219 4.396 4.170 0.013 0.000 0.290 43 I C -0.307 175.808 176.117 -0.003 0.000 1.028 43 I CA -0.272 61.025 61.300 -0.006 0.000 1.345 43 I CB -0.235 37.761 38.000 -0.006 0.000 1.407 43 I HN 0.206 nan 8.210 nan 0.000 0.501 44 D N 4.304 124.714 120.400 0.016 0.000 2.339 44 D HA 0.298 4.945 4.640 0.013 0.000 0.245 44 D C 0.086 176.415 176.300 0.049 0.000 1.115 44 D CA -0.161 53.857 54.000 0.031 0.000 0.917 44 D CB 1.238 42.061 40.800 0.040 0.000 1.192 44 D HN 0.384 nan 8.370 nan 0.000 0.428 45 V N 0.503 120.456 119.914 0.065 0.000 2.811 45 V HA 0.105 4.233 4.120 0.013 0.000 0.302 45 V C -0.159 175.988 176.094 0.089 0.000 1.063 45 V CA -0.719 61.622 62.300 0.069 0.000 1.088 45 V CB 0.266 32.134 31.823 0.076 0.000 0.982 45 V HN 0.415 nan 8.190 nan 0.000 0.485 46 Y N 3.124 123.401 120.300 -0.039 0.000 2.587 46 Y HA 0.490 5.048 4.550 0.013 0.000 0.344 46 Y C 0.268 176.139 175.900 -0.048 0.000 1.061 46 Y CA 0.419 58.495 58.100 -0.040 0.000 1.370 46 Y CB -0.225 38.203 38.460 -0.053 0.000 1.163 46 Y HN 0.947 nan 8.280 nan 0.000 0.527 47 T N 6.060 120.338 114.554 -0.460 0.000 4.054 47 T HA 0.378 4.735 4.350 0.013 0.000 0.353 47 T C 0.659 175.173 174.700 -0.311 0.000 0.979 47 T CA -0.225 61.609 62.100 -0.443 0.000 1.047 47 T CB 0.964 69.709 68.868 -0.207 0.000 1.121 47 T HN 0.711 nan 8.240 nan 0.000 0.469 48 A N 2.304 124.913 122.820 -0.352 0.000 1.958 48 A HA 0.077 4.405 4.320 0.013 0.000 0.221 48 A C 1.768 179.296 177.584 -0.094 0.000 1.178 48 A CA 1.787 53.716 52.037 -0.180 0.000 0.642 48 A CB -0.823 18.090 19.000 -0.145 0.000 0.816 48 A HN 0.994 nan 8.150 nan 0.000 0.453 49 G N -0.382 108.366 108.800 -0.086 0.000 2.852 49 G HA2 0.407 4.375 3.960 0.013 0.000 0.280 49 G HA3 0.407 4.375 3.960 0.013 0.000 0.280 49 G C 0.527 175.426 174.900 -0.002 0.000 0.731 49 G CA 0.269 45.352 45.100 -0.029 0.000 2.037 49 G HN 0.863 nan 8.290 nan 0.000 0.560 50 A N 2.230 125.049 122.820 -0.003 0.000 2.478 50 A HA 0.368 4.696 4.320 0.013 0.000 0.239 50 A C 0.722 178.322 177.584 0.027 0.000 1.480 50 A CA 0.110 52.155 52.037 0.015 0.000 1.308 50 A CB -0.162 18.846 19.000 0.013 0.000 0.899 50 A HN 0.608 nan 8.150 nan 0.000 0.600 51 Q N -0.073 119.747 119.800 0.034 0.000 2.263 51 Q HA 0.554 4.901 4.340 0.013 0.000 0.266 51 Q C -0.715 175.312 176.000 0.046 0.000 1.002 51 Q CA -0.206 55.621 55.803 0.040 0.000 0.790 51 Q CB 2.325 31.086 28.738 0.037 0.000 1.272 51 Q HN 0.579 nan 8.270 nan 0.000 0.435 52 I N -0.895 119.697 120.570 0.037 0.000 2.502 52 I HA 0.545 4.723 4.170 0.013 0.000 0.276 52 I C -2.414 173.756 176.117 0.088 0.000 1.057 52 I CA -2.321 58.980 61.300 0.001 0.000 1.163 52 I CB 0.871 38.827 38.000 -0.074 0.000 1.288 52 I HN 0.327 nan 8.210 nan 0.000 0.479 53 P HA -0.276 nan 4.420 nan 0.000 0.266 53 P C 1.091 178.505 177.300 0.190 0.000 1.126 53 P CA 0.912 64.120 63.100 0.180 0.000 0.751 53 P CB 0.632 32.505 31.700 0.288 0.000 0.719 54 A N 3.556 126.454 122.820 0.131 0.000 2.194 54 A HA -0.206 4.122 4.320 0.013 0.000 0.220 54 A C 2.133 179.792 177.584 0.126 0.000 1.162 54 A CA 1.333 53.439 52.037 0.116 0.000 0.674 54 A CB -1.074 17.973 19.000 0.079 0.000 0.789 54 A HN 0.598 nan 8.150 nan 0.000 0.470 55 I N -2.192 118.464 120.570 0.144 0.000 2.142 55 I HA -0.223 3.955 4.170 0.013 0.000 0.240 55 I C 1.735 177.836 176.117 -0.025 0.000 1.078 55 I CA 1.453 62.782 61.300 0.048 0.000 1.343 55 I CB -0.284 37.764 38.000 0.081 0.000 1.046 55 I HN 0.350 nan 8.210 nan 0.000 0.405 56 F N 0.169 120.205 119.950 0.144 0.000 2.749 56 F HA 0.090 4.625 4.527 0.013 0.000 0.300 56 F C 2.201 178.116 175.800 0.192 0.000 1.103 56 F CA -0.008 58.129 58.000 0.229 0.000 1.342 56 F CB -0.598 38.467 39.000 0.109 0.000 1.098 56 F HN 0.056 nan 8.300 nan 0.000 0.586 57 E N 0.789 121.163 120.200 0.290 0.000 2.086 57 E HA -0.336 4.022 4.350 0.013 0.000 0.205 57 E C 1.945 178.691 176.600 0.243 0.000 1.027 57 E CA 1.943 58.466 56.400 0.205 0.000 0.830 57 E CB -0.397 29.407 29.700 0.173 0.000 0.751 57 E HN 0.383 nan 8.360 nan 0.000 0.456 58 F N 0.926 120.964 119.950 0.147 0.000 2.604 58 F HA -0.034 4.500 4.527 0.013 0.000 0.298 58 F C 1.019 176.963 175.800 0.239 0.000 1.131 58 F CA 0.219 58.306 58.000 0.146 0.000 1.457 58 F CB 0.006 39.065 39.000 0.097 0.000 1.095 58 F HN 0.198 nan 8.300 nan 0.000 0.574 66 R N 1.748 122.299 120.500 0.085 0.000 3.650 66 R HA -0.258 4.089 4.340 0.013 0.000 0.550 66 R C 0.896 177.157 176.300 -0.065 0.000 0.241 66 R CA 0.880 56.982 56.100 0.003 0.000 1.706 66 R CB -1.556 28.744 30.300 0.001 0.000 0.943 66 R HN 2.417 nan 8.270 nan 0.000 0.591 67 I N -3.170 117.319 120.570 -0.135 0.000 7.571 67 I HA -0.049 4.129 4.170 0.013 0.000 0.126 67 I C 0.311 176.281 176.117 -0.243 0.000 1.842 67 I CA 1.272 62.431 61.300 -0.234 0.000 2.038 67 I CB -1.512 36.233 38.000 -0.425 0.000 3.675 67 I HN 1.701 nan 8.210 nan 0.000 0.169 68 G N 2.977 111.688 108.800 -0.149 0.000 2.902 68 G HA2 0.057 4.025 3.960 0.013 0.000 0.215 68 G HA3 0.057 4.025 3.960 0.013 0.000 0.215 68 G C 0.104 175.016 174.900 0.021 0.000 0.976 68 G CA 0.366 45.435 45.100 -0.052 0.000 0.794 68 G HN 1.751 nan 8.290 nan 0.000 0.557 69 T N -1.061 113.479 114.554 -0.024 0.000 2.922 69 T HA 0.648 5.006 4.350 0.013 0.000 0.281 69 T C 1.304 175.980 174.700 -0.040 0.000 1.005 69 T CA -0.494 61.587 62.100 -0.033 0.000 0.982 69 T CB 1.367 70.192 68.868 -0.072 0.000 1.158 69 T HN 0.102 nan 8.240 nan 0.000 0.566 70 L N 0.292 121.481 121.223 -0.056 0.000 2.450 70 L HA 0.197 4.545 4.340 0.013 0.000 0.224 70 L C 1.602 178.410 176.870 -0.104 0.000 1.149 70 L CA 1.285 56.086 54.840 -0.065 0.000 0.816 70 L CB -1.103 40.919 42.059 -0.061 0.000 0.932 70 L HN 0.735 nan 8.230 nan 0.000 0.449 71 I N -6.713 113.775 120.570 -0.138 0.000 3.707 71 I HA 0.200 4.378 4.170 0.013 0.000 0.330 71 I C 1.194 177.204 176.117 -0.177 0.000 1.572 71 I CA -0.091 61.105 61.300 -0.173 0.000 1.104 71 I CB -0.445 37.409 38.000 -0.243 0.000 1.240 71 I HN -0.217 nan 8.210 nan 0.000 0.475 72 T N 1.291 115.742 114.554 -0.171 0.000 2.848 72 T HA -0.144 4.214 4.350 0.013 0.000 0.269 72 T C 1.563 175.999 174.700 -0.440 0.000 1.081 72 T CA 1.728 63.684 62.100 -0.240 0.000 1.125 72 T CB -0.090 68.685 68.868 -0.154 0.000 0.848 72 T HN 0.334 nan 8.240 nan 0.000 0.503 73 L N -0.502 120.495 121.223 -0.376 0.000 2.357 73 L HA 0.382 4.730 4.340 0.013 0.000 0.211 73 L C 1.676 178.427 176.870 -0.199 0.000 1.075 73 L CA 1.182 55.781 54.840 -0.402 0.000 0.830 73 L CB -0.980 40.883 42.059 -0.325 0.000 0.996 73 L HN 0.405 nan 8.230 nan 0.000 0.467 74 G N 0.153 108.863 108.800 -0.150 0.000 2.578 74 G HA2 -0.350 3.618 3.960 0.013 0.000 0.284 74 G HA3 -0.350 3.618 3.960 0.013 0.000 0.284 74 G C 0.976 175.849 174.900 -0.045 0.000 1.283 74 G CA 0.135 45.189 45.100 -0.076 0.000 0.944 74 G HN 0.103 nan 8.290 nan 0.000 0.558 75 I N 2.864 123.441 120.570 0.012 0.000 3.010 75 I HA -0.097 4.080 4.170 0.013 0.000 0.271 75 I C 2.954 179.096 176.117 0.042 0.000 1.293 75 I CA 1.811 63.137 61.300 0.044 0.000 1.452 75 I CB -2.239 35.818 38.000 0.095 0.000 1.082 75 I HN 0.747 nan 8.210 nan 0.000 0.484 76 G N 2.711 111.532 108.800 0.036 0.000 2.681 76 G HA2 -0.266 3.702 3.960 0.013 0.000 0.220 76 G HA3 -0.266 3.702 3.960 0.013 0.000 0.220 76 G C -0.374 174.563 174.900 0.061 0.000 1.210 76 G CA 1.033 46.168 45.100 0.059 0.000 0.783 76 G HN 0.296 nan 8.290 nan 0.000 0.609 77 P HA -0.060 nan 4.420 nan 0.000 0.213 77 P C 2.099 179.429 177.300 0.050 0.000 1.170 77 P CA 1.011 64.141 63.100 0.049 0.000 0.898 77 P CB -0.183 31.524 31.700 0.012 0.000 0.787 78 I N -1.014 119.578 120.570 0.038 0.000 2.143 78 I HA -0.274 3.904 4.170 0.013 0.000 0.245 78 I C 2.125 178.269 176.117 0.044 0.000 1.068 78 I CA 1.670 62.995 61.300 0.042 0.000 1.326 78 I CB -1.013 37.017 38.000 0.051 0.000 1.028 78 I HN -0.143 nan 8.210 nan 0.000 0.412 79 V N 0.420 120.360 119.914 0.043 0.000 2.358 79 V HA -0.230 3.898 4.120 0.013 0.000 0.246 79 V C 2.488 178.603 176.094 0.035 0.000 1.047 79 V CA 2.366 64.682 62.300 0.027 0.000 1.035 79 V CB -1.146 30.685 31.823 0.013 0.000 0.658 79 V HN 0.479 nan 8.190 nan 0.000 0.452 80 T N 1.101 115.690 114.554 0.058 0.000 2.570 80 T HA -0.291 4.067 4.350 0.013 0.000 0.266 80 T C 2.129 176.874 174.700 0.075 0.000 1.071 80 T CA 2.079 64.223 62.100 0.073 0.000 1.172 80 T CB -0.746 68.186 68.868 0.106 0.000 0.864 80 T HN 0.577 nan 8.240 nan 0.000 0.421 81 A N 1.848 124.710 122.820 0.070 0.000 1.870 81 A HA -0.081 4.247 4.320 0.013 0.000 0.219 81 A C 2.732 180.356 177.584 0.068 0.000 1.224 81 A CA 2.412 54.485 52.037 0.060 0.000 0.650 81 A CB -1.689 17.334 19.000 0.038 0.000 0.836 81 A HN 0.579 nan 8.150 nan 0.000 0.454 82 G N -0.433 108.407 108.800 0.066 0.000 2.507 82 G HA2 -0.249 3.719 3.960 0.013 0.000 0.221 82 G HA3 -0.249 3.719 3.960 0.013 0.000 0.221 82 G C 1.474 176.490 174.900 0.193 0.000 1.119 82 G CA 1.224 46.389 45.100 0.109 0.000 0.751 82 G HN 0.553 nan 8.290 nan 0.000 0.574 83 I N 0.440 121.109 120.570 0.165 0.000 2.252 83 I HA -0.129 4.048 4.170 0.013 0.000 0.245 83 I C 2.665 178.978 176.117 0.326 0.000 1.102 83 I CA 0.763 62.234 61.300 0.285 0.000 1.385 83 I CB -0.255 37.848 38.000 0.172 0.000 1.064 83 I HN 0.185 nan 8.210 nan 0.000 0.414 84 I N 0.277 120.965 120.570 0.197 0.000 2.113 84 I HA -0.312 3.866 4.170 0.013 0.000 0.238 84 I C 2.700 178.938 176.117 0.202 0.000 1.070 84 I CA 1.247 62.644 61.300 0.161 0.000 1.332 84 I CB -0.496 37.565 38.000 0.101 0.000 1.044 84 I HN 0.181 nan 8.210 nan 0.000 0.402 85 M N 0.398 120.112 119.600 0.191 0.000 2.088 85 M HA -0.248 4.240 4.480 0.013 0.000 0.256 85 M C 2.331 178.892 176.300 0.436 0.000 1.071 85 M CA 1.836 57.296 55.300 0.266 0.000 1.097 85 M CB -1.562 31.084 32.600 0.076 0.000 1.315 85 M HN 0.315 nan 8.290 nan 0.000 0.406 86 Q N 0.225 120.316 119.800 0.484 0.000 2.248 86 Q HA -0.057 4.291 4.340 0.013 0.000 0.208 86 Q C 2.310 178.615 176.000 0.507 0.000 0.984 86 Q CA 1.254 57.382 55.803 0.541 0.000 0.875 86 Q CB -0.647 28.474 28.738 0.638 0.000 0.910 86 Q HN 0.582 nan 8.270 nan 0.000 0.433 87 L N -0.434 121.015 121.223 0.378 0.000 2.023 87 L HA -0.147 4.201 4.340 0.013 0.000 0.205 87 L C 2.327 179.340 176.870 0.239 0.000 1.073 87 L CA 0.774 55.809 54.840 0.326 0.000 0.745 87 L CB -0.402 41.766 42.059 0.183 0.000 0.900 87 L HN 0.160 nan 8.230 nan 0.000 0.435 88 L N -1.039 120.293 121.223 0.181 0.000 1.950 88 L HA -0.147 4.201 4.340 0.013 0.000 0.210 88 L C 2.271 179.179 176.870 0.064 0.000 1.079 88 L CA 0.765 55.672 54.840 0.111 0.000 0.754 88 L CB -0.812 41.319 42.059 0.119 0.000 0.889 88 L HN -0.019 nan 8.230 nan 0.000 0.433 89 V N 0.672 120.663 119.914 0.129 0.000 3.284 89 V HA -0.164 3.964 4.120 0.013 0.000 0.273 89 V C 2.059 178.108 176.094 -0.075 0.000 1.178 89 V CA 1.526 63.856 62.300 0.050 0.000 1.177 89 V CB -1.502 30.397 31.823 0.126 0.000 0.793 89 V HN 0.627 nan 8.190 nan 0.000 0.536 90 G N 0.268 109.005 108.800 -0.104 0.000 2.599 90 G HA2 -0.084 3.883 3.960 0.013 0.000 0.210 90 G HA3 -0.084 3.883 3.960 0.013 0.000 0.210 90 G C 1.357 175.759 174.900 -0.830 0.000 1.177 90 G CA 0.711 45.524 45.100 -0.479 0.000 0.835 90 G HN 0.637 nan 8.290 nan 0.000 0.575 91 S N 0.591 115.930 115.700 -0.600 0.000 2.840 91 S HA 0.375 4.853 4.470 0.013 0.000 0.235 91 S C 1.859 176.332 174.600 -0.212 0.000 0.968 91 S CA 0.851 58.808 58.200 -0.405 0.000 1.026 91 S CB -0.438 62.694 63.200 -0.114 0.000 0.788 91 S HN 1.524 nan 8.310 nan 0.000 0.487 92 G N 2.073 110.747 108.800 -0.210 0.000 2.322 92 G HA2 -0.400 3.568 3.960 0.013 0.000 0.264 92 G HA3 -0.400 3.568 3.960 0.013 0.000 0.264 92 G C 0.804 175.662 174.900 -0.070 0.000 0.992 92 G CA 0.522 45.547 45.100 -0.125 0.000 0.624 92 G HN 0.614 nan 8.290 nan 0.000 0.543 93 I N 0.159 120.697 120.570 -0.054 0.000 2.231 93 I HA -0.217 3.961 4.170 0.013 0.000 0.251 93 I C 1.511 177.626 176.117 -0.004 0.000 1.076 93 I CA 1.829 63.120 61.300 -0.016 0.000 1.347 93 I CB -0.181 37.823 38.000 0.007 0.000 1.038 93 I HN 0.344 nan 8.210 nan 0.000 0.429 94 I N 0.349 120.916 120.570 -0.004 0.000 2.908 94 I HA 0.117 4.295 4.170 0.013 0.000 0.319 94 I C -0.290 175.824 176.117 -0.004 0.000 1.471 94 I CA -0.401 60.905 61.300 0.010 0.000 0.809 94 I CB 0.416 38.440 38.000 0.040 0.000 2.186 94 I HN 0.094 nan 8.210 nan 0.000 0.607 95 Q N 3.275 123.057 119.800 -0.029 0.000 2.549 95 Q HA 0.114 4.462 4.340 0.013 0.000 0.347 95 Q C -0.531 175.446 176.000 -0.037 0.000 1.081 95 Q CA 1.082 56.856 55.803 -0.047 0.000 1.093 95 Q CB 0.467 29.176 28.738 -0.048 0.000 1.067 95 Q HN 0.472 nan 8.270 nan 0.000 0.398 96 M N 2.024 121.589 119.600 -0.058 0.000 2.322 96 M HA 0.187 4.675 4.480 0.013 0.000 0.286 96 M C -1.313 174.936 176.300 -0.084 0.000 1.111 96 M CA -0.583 54.686 55.300 -0.053 0.000 0.941 96 M CB 2.243 34.825 32.600 -0.030 0.000 1.671 96 M HN 0.426 nan 8.290 nan 0.000 0.470 97 D N 4.043 124.403 120.400 -0.067 0.000 2.499 97 D HA 0.291 4.939 4.640 0.013 0.000 0.225 97 D C 0.964 177.221 176.300 -0.072 0.000 1.124 97 D CA -0.098 53.856 54.000 -0.077 0.000 0.938 97 D CB 0.747 41.511 40.800 -0.059 0.000 1.014 97 D HN 0.665 nan 8.370 nan 0.000 0.517 98 L N 2.052 123.215 121.223 -0.100 0.000 2.034 98 L HA -0.384 3.964 4.340 0.013 0.000 0.217 98 L C 2.600 179.436 176.870 -0.056 0.000 1.077 98 L CA 1.643 56.433 54.840 -0.084 0.000 0.769 98 L CB -1.045 40.933 42.059 -0.136 0.000 0.890 98 L HN 0.440 nan 8.230 nan 0.000 0.435 99 S N 0.352 116.013 115.700 -0.065 0.000 2.557 99 S HA -0.344 4.134 4.470 0.013 0.000 0.344 99 S C 0.868 175.449 174.600 -0.033 0.000 1.291 99 S CA 1.681 59.851 58.200 -0.049 0.000 1.306 99 S CB -1.705 61.467 63.200 -0.046 0.000 1.335 99 S HN 0.372 nan 8.310 nan 0.000 0.466 100 I N 3.635 124.189 120.570 -0.026 0.000 2.710 100 I HA 0.101 4.279 4.170 0.013 0.000 0.286 100 I C -1.440 174.673 176.117 -0.007 0.000 1.181 100 I CA -1.677 59.614 61.300 -0.015 0.000 1.430 100 I CB 0.416 38.409 38.000 -0.011 0.000 1.367 100 I HN 0.125 nan 8.210 nan 0.000 0.577 101 P HA -0.183 nan 4.420 nan 0.000 0.221 101 P C 0.906 178.214 177.300 0.013 0.000 1.141 101 P CA 1.255 64.358 63.100 0.004 0.000 0.794 101 P CB 0.172 31.873 31.700 0.003 0.000 0.764 102 E N -0.384 119.823 120.200 0.011 0.000 1.998 102 E HA -0.183 4.175 4.350 0.013 0.000 0.195 102 E C 1.761 178.379 176.600 0.031 0.000 0.994 102 E CA 1.355 57.766 56.400 0.018 0.000 0.835 102 E CB -0.697 29.011 29.700 0.012 0.000 0.786 102 E HN 0.221 nan 8.360 nan 0.000 0.467 103 N N 0.743 119.458 118.700 0.026 0.000 2.091 103 N HA -0.226 4.522 4.740 0.013 0.000 0.193 103 N C 1.687 177.242 175.510 0.075 0.000 1.021 103 N CA 1.262 54.336 53.050 0.040 0.000 0.862 103 N CB -0.252 38.237 38.487 0.002 0.000 1.018 103 N HN 0.092 nan 8.380 nan 0.000 0.429 104 R N 0.543 121.071 120.500 0.047 0.000 2.088 104 R HA -0.038 4.310 4.340 0.013 0.000 0.232 104 R C 1.843 178.210 176.300 0.112 0.000 1.136 104 R CA 1.682 57.824 56.100 0.071 0.000 0.926 104 R CB -0.430 29.887 30.300 0.029 0.000 0.837 104 R HN 0.290 nan 8.270 nan 0.000 0.429 105 A N 0.649 123.510 122.820 0.068 0.000 2.172 105 A HA -0.029 4.299 4.320 0.013 0.000 0.216 105 A C 2.092 179.712 177.584 0.060 0.000 1.154 105 A CA 0.779 52.848 52.037 0.055 0.000 0.701 105 A CB -0.248 18.771 19.000 0.031 0.000 0.789 105 A HN 0.322 nan 8.150 nan 0.000 0.465 106 L N -2.398 118.875 121.223 0.083 0.000 2.034 106 L HA -0.031 4.317 4.340 0.013 0.000 0.203 106 L C 2.366 179.304 176.870 0.113 0.000 1.074 106 L CA 1.305 56.194 54.840 0.082 0.000 0.748 106 L CB -0.755 41.355 42.059 0.085 0.000 0.905 106 L HN 0.433 nan 8.230 nan 0.000 0.439 107 F N 1.095 121.052 119.950 0.012 0.000 2.115 107 F HA -0.325 4.210 4.527 0.014 0.000 0.300 107 F C 2.478 178.297 175.800 0.031 0.000 1.092 107 F CA 1.859 59.872 58.000 0.022 0.000 1.245 107 F CB -0.201 38.807 39.000 0.014 0.000 0.995 107 F HN 0.045 nan 8.300 nan 0.000 0.481 108 Q N 0.150 119.954 119.800 0.007 0.000 1.858 108 Q HA 0.068 4.415 4.340 0.013 0.000 0.224 108 Q C 2.625 178.571 176.000 -0.089 0.000 0.980 108 Q CA 1.927 57.681 55.803 -0.082 0.000 0.868 108 Q CB -1.465 27.288 28.738 0.025 0.000 0.920 108 Q HN 0.421 nan 8.270 nan 0.000 0.427 109 G N 0.260 109.042 108.800 -0.030 0.000 2.728 109 G HA2 -0.433 3.535 3.960 0.013 0.000 0.224 109 G HA3 -0.433 3.535 3.960 0.013 0.000 0.224 109 G C 1.806 176.685 174.900 -0.036 0.000 1.139 109 G CA 1.476 46.561 45.100 -0.025 0.000 0.761 109 G HN 0.540 nan 8.290 nan 0.000 0.621 110 C N -0.250 119.023 119.300 -0.046 0.000 2.442 110 C HA -0.078 4.390 4.460 0.013 0.000 0.279 110 C C 2.799 177.742 174.990 -0.079 0.000 1.237 110 C CA 1.977 60.968 59.018 -0.046 0.000 1.722 110 C CB -1.083 26.637 27.740 -0.034 0.000 2.056 110 C HN 0.654 nan 8.230 nan 0.000 0.469 111 Q N 0.301 119.996 119.800 -0.174 0.000 2.133 111 Q HA -0.285 4.063 4.340 0.013 0.000 0.208 111 Q C 2.341 178.291 176.000 -0.083 0.000 0.991 111 Q CA 2.101 57.797 55.803 -0.179 0.000 0.867 111 Q CB -0.294 28.242 28.738 -0.336 0.000 0.911 111 Q HN 0.592 nan 8.270 nan 0.000 0.417 112 K N 0.730 121.086 120.400 -0.073 0.000 1.991 112 K HA -0.191 4.136 4.320 0.013 0.000 0.212 112 K C 2.108 178.710 176.600 0.002 0.000 1.049 112 K CA 1.338 57.605 56.287 -0.033 0.000 0.932 112 K CB -0.857 31.619 32.500 -0.039 0.000 0.717 112 K HN 0.377 nan 8.250 nan 0.000 0.441 113 L N 1.650 122.876 121.223 0.005 0.000 1.997 113 L HA -0.229 4.119 4.340 0.013 0.000 0.216 113 L C 2.459 179.356 176.870 0.045 0.000 1.074 113 L CA 1.816 56.674 54.840 0.031 0.000 0.763 113 L CB -1.209 40.864 42.059 0.024 0.000 0.890 113 L HN 0.296 nan 8.230 nan 0.000 0.434 114 L N 0.095 121.337 121.223 0.031 0.000 2.081 114 L HA -0.221 4.127 4.340 0.013 0.000 0.212 114 L C 2.783 179.692 176.870 0.064 0.000 1.080 114 L CA 2.241 57.110 54.840 0.049 0.000 0.754 114 L CB -1.025 41.054 42.059 0.032 0.000 0.893 114 L HN 0.356 nan 8.230 nan 0.000 0.433 115 S N -0.808 114.919 115.700 0.044 0.000 2.374 115 S HA -0.207 4.271 4.470 0.013 0.000 0.227 115 S C 1.903 176.542 174.600 0.064 0.000 1.037 115 S CA 1.952 60.180 58.200 0.047 0.000 1.024 115 S CB -0.396 62.821 63.200 0.028 0.000 0.861 115 S HN 0.490 nan 8.310 nan 0.000 0.456 116 I N 1.110 121.729 120.570 0.082 0.000 2.353 116 I HA -0.043 4.135 4.170 0.013 0.000 0.248 116 I C 2.090 178.339 176.117 0.220 0.000 1.119 116 I CA 0.769 62.143 61.300 0.123 0.000 1.417 116 I CB -0.402 37.680 38.000 0.137 0.000 1.078 116 I HN 0.301 nan 8.210 nan 0.000 0.421 117 I N -0.305 120.371 120.570 0.176 0.000 2.069 117 I HA -0.341 3.837 4.170 0.013 0.000 0.237 117 I C 2.461 178.709 176.117 0.219 0.000 1.053 117 I CA 1.422 62.838 61.300 0.193 0.000 1.311 117 I CB -0.325 37.753 38.000 0.130 0.000 1.030 117 I HN 0.210 nan 8.210 nan 0.000 0.398 118 M N -0.270 119.429 119.600 0.165 0.000 2.260 118 M HA -0.260 4.228 4.480 0.013 0.000 0.261 118 M C 2.488 178.866 176.300 0.130 0.000 1.066 118 M CA 1.330 56.729 55.300 0.164 0.000 1.082 118 M CB -1.815 30.866 32.600 0.135 0.000 1.388 118 M HN 0.486 nan 8.290 nan 0.000 0.419 119 C N -0.069 119.280 119.300 0.083 0.000 2.413 119 C HA -0.220 4.248 4.460 0.013 0.000 0.276 119 C C 2.666 177.577 174.990 -0.132 0.000 1.236 119 C CA 0.923 59.902 59.018 -0.066 0.000 1.735 119 C CB -1.125 26.520 27.740 -0.158 0.000 2.031 119 C HN 0.471 nan 8.230 nan 0.000 0.474 120 F N 0.137 120.112 119.950 0.042 0.000 2.149 120 F HA -0.025 4.510 4.527 0.013 0.000 0.294 120 F C 2.304 178.140 175.800 0.059 0.000 1.095 120 F CA 1.496 59.525 58.000 0.048 0.000 1.276 120 F CB -0.923 38.109 39.000 0.055 0.000 1.023 120 F HN -0.009 nan 8.300 nan 0.000 0.480 121 V N 0.404 120.480 119.914 0.270 0.000 2.250 121 V HA -0.323 3.805 4.120 0.013 0.000 0.250 121 V C 2.341 178.536 176.094 0.168 0.000 1.060 121 V CA 2.130 64.553 62.300 0.205 0.000 1.030 121 V CB -0.601 31.368 31.823 0.243 0.000 0.643 121 V HN 0.331 nan 8.190 nan 0.000 0.445 122 E N 0.184 120.489 120.200 0.174 0.000 2.051 122 E HA -0.229 4.129 4.350 0.013 0.000 0.192 122 E C 2.395 179.076 176.600 0.134 0.000 0.991 122 E CA 1.476 57.981 56.400 0.175 0.000 0.799 122 E CB -0.577 29.198 29.700 0.125 0.000 0.748 122 E HN 0.585 nan 8.360 nan 0.000 0.449 123 A N 1.607 124.456 122.820 0.048 0.000 1.870 123 A HA -0.239 4.089 4.320 0.013 0.000 0.219 123 A C 2.682 180.326 177.584 0.099 0.000 1.224 123 A CA 2.430 54.480 52.037 0.022 0.000 0.650 123 A CB -1.152 17.824 19.000 -0.040 0.000 0.836 123 A HN 0.143 nan 8.150 nan 0.000 0.454 124 V N -0.422 119.548 119.914 0.093 0.000 2.287 124 V HA -0.271 3.857 4.120 0.013 0.000 0.248 124 V C 2.530 178.655 176.094 0.052 0.000 1.053 124 V CA 2.111 64.453 62.300 0.069 0.000 1.027 124 V CB -0.944 30.922 31.823 0.072 0.000 0.646 124 V HN 0.569 nan 8.190 nan 0.000 0.447 125 L N -1.120 120.133 121.223 0.049 0.000 2.127 125 L HA -0.166 4.181 4.340 0.013 0.000 0.211 125 L C 2.104 179.009 176.870 0.058 0.000 1.089 125 L CA 1.915 56.740 54.840 -0.025 0.000 0.757 125 L CB -0.547 41.471 42.059 -0.068 0.000 0.899 125 L HN 0.231 nan 8.230 nan 0.000 0.434 126 F N -1.470 118.467 119.950 -0.022 0.000 2.084 126 F HA -0.175 4.360 4.527 0.013 0.000 0.296 126 F C 2.504 178.315 175.800 0.018 0.000 1.111 126 F CA 1.905 59.900 58.000 -0.008 0.000 1.224 126 F CB -0.642 38.373 39.000 0.025 0.000 0.991 126 F HN -0.062 nan 8.300 nan 0.000 0.471 127 V N -0.356 119.689 119.914 0.220 0.000 2.515 127 V HA -0.110 4.018 4.120 0.013 0.000 0.250 127 V C 2.246 178.342 176.094 0.004 0.000 1.058 127 V CA 2.091 64.464 62.300 0.122 0.000 1.064 127 V CB -0.946 30.859 31.823 -0.030 0.000 0.675 127 V HN 0.402 nan 8.190 nan 0.000 0.461 128 G N -0.888 107.901 108.800 -0.018 0.000 2.484 128 G HA2 -0.032 3.936 3.960 0.013 0.000 0.218 128 G HA3 -0.032 3.936 3.960 0.013 0.000 0.218 128 G C 1.449 176.295 174.900 -0.090 0.000 1.130 128 G CA 0.679 45.746 45.100 -0.056 0.000 0.784 128 G HN 0.752 nan 8.290 nan 0.000 0.543 129 A N -0.178 122.566 122.820 -0.127 0.000 2.251 129 A HA 0.492 4.820 4.320 0.013 0.000 0.209 129 A C 1.779 179.245 177.584 -0.197 0.000 1.187 129 A CA 1.057 52.995 52.037 -0.165 0.000 0.823 129 A CB -0.403 18.461 19.000 -0.227 0.000 0.846 129 A HN 1.505 nan 8.150 nan 0.000 0.486 130 G N -1.307 107.384 108.800 -0.182 0.000 2.289 130 G HA2 -0.004 3.964 3.960 0.013 0.000 0.280 130 G HA3 -0.004 3.964 3.960 0.013 0.000 0.280 130 G C 0.848 175.453 174.900 -0.493 0.000 1.089 130 G CA 0.482 45.455 45.100 -0.212 0.000 0.939 130 G HN 1.334 nan 8.290 nan 0.000 0.499 131 A N -1.240 121.292 122.820 -0.480 0.000 2.066 131 A HA 0.493 4.821 4.320 0.013 0.000 0.218 131 A C 1.750 178.847 177.584 -0.811 0.000 1.157 131 A CA 1.963 53.468 52.037 -0.887 0.000 0.670 131 A CB -0.177 18.293 19.000 -0.884 0.000 0.804 131 A HN 0.740 nan 8.150 nan 0.000 0.453 132 F N -2.469 117.278 119.950 -0.338 0.000 2.637 132 F HA 0.411 4.946 4.527 0.013 0.000 0.284 132 F C 2.041 177.746 175.800 -0.157 0.000 1.105 132 F CA 0.479 58.356 58.000 -0.205 0.000 1.356 132 F CB 0.132 39.049 39.000 -0.138 0.000 1.096 132 F HN 0.347 nan 8.300 nan 0.000 0.616 133 G N 0.772 109.588 108.800 0.027 0.000 2.604 133 G HA2 -0.232 3.735 3.960 0.013 0.000 0.205 133 G HA3 -0.232 3.735 3.960 0.013 0.000 0.205 133 G C 0.237 175.144 174.900 0.013 0.000 1.186 133 G CA -0.160 44.943 45.100 0.005 0.000 0.753 133 G HN 0.124 nan 8.290 nan 0.000 0.526 134 I N 2.677 123.259 120.570 0.019 0.000 2.287 134 I HA 0.335 4.513 4.170 0.013 0.000 0.290 134 I C 0.299 176.399 176.117 -0.028 0.000 1.069 134 I CA -0.553 60.743 61.300 -0.008 0.000 1.237 134 I CB 1.134 39.124 38.000 -0.017 0.000 1.418 134 I HN 0.069 nan 8.210 nan 0.000 0.481 135 L N 5.697 126.904 121.223 -0.027 0.000 2.955 135 L HA 0.124 4.472 4.340 0.013 0.000 0.238 135 L C 0.882 177.731 176.870 -0.034 0.000 1.359 135 L CA 0.247 55.066 54.840 -0.036 0.000 1.214 135 L CB -1.294 40.748 42.059 -0.029 0.000 1.600 135 L HN 0.447 nan 8.230 nan 0.000 0.442 136 T N 1.966 116.496 114.554 -0.040 0.000 2.734 136 T HA 0.007 4.365 4.350 0.013 0.000 0.269 136 T C -1.158 173.528 174.700 -0.023 0.000 0.964 136 T CA -0.507 61.573 62.100 -0.032 0.000 1.226 136 T CB 0.353 69.197 68.868 -0.040 0.000 0.910 136 T HN 0.186 nan 8.240 nan 0.000 0.534 137 P HA -0.209 nan 4.420 nan 0.000 0.222 137 P C 1.460 178.772 177.300 0.019 0.000 1.154 137 P CA 0.660 63.758 63.100 -0.003 0.000 0.874 137 P CB 0.118 31.807 31.700 -0.018 0.000 0.787 138 L N -1.457 119.770 121.223 0.007 0.000 2.034 138 L HA -0.036 4.312 4.340 0.013 0.000 0.203 138 L C 2.127 179.039 176.870 0.071 0.000 1.074 138 L CA 1.710 56.568 54.840 0.030 0.000 0.748 138 L CB -1.597 40.464 42.059 0.003 0.000 0.905 138 L HN -0.145 nan 8.230 nan 0.000 0.439 139 L N 0.116 121.341 121.223 0.004 0.000 2.131 139 L HA -0.018 4.330 4.340 0.013 0.000 0.210 139 L C 2.468 179.289 176.870 -0.082 0.000 1.092 139 L CA 1.874 56.684 54.840 -0.049 0.000 0.759 139 L CB -1.017 40.980 42.059 -0.102 0.000 0.903 139 L HN 0.353 nan 8.230 nan 0.000 0.435 140 A N -0.783 122.003 122.820 -0.057 0.000 1.877 140 A HA -0.271 4.056 4.320 0.013 0.000 0.216 140 A C 2.237 179.796 177.584 -0.043 0.000 1.186 140 A CA 1.876 53.859 52.037 -0.090 0.000 0.620 140 A CB -1.158 17.817 19.000 -0.041 0.000 0.822 140 A HN 0.515 nan 8.150 nan 0.000 0.443 141 F N 0.976 120.872 119.950 -0.091 0.000 2.026 141 F HA -0.215 4.320 4.527 0.013 0.000 0.296 141 F C 1.970 177.726 175.800 -0.074 0.000 1.133 141 F CA 2.042 60.004 58.000 -0.063 0.000 1.188 141 F CB -0.631 38.341 39.000 -0.046 0.000 0.968 141 F HN 0.168 nan 8.300 nan 0.000 0.476 142 L N -0.166 121.030 121.223 -0.045 0.000 2.010 142 L HA -0.345 4.003 4.340 0.013 0.000 0.219 142 L C 2.373 179.081 176.870 -0.270 0.000 1.077 142 L CA 1.767 56.509 54.840 -0.163 0.000 0.773 142 L CB -1.545 40.526 42.059 0.020 0.000 0.892 142 L HN 0.138 nan 8.230 nan 0.000 0.436 143 V N 0.285 120.046 119.914 -0.254 0.000 2.215 143 V HA -0.358 3.770 4.120 0.013 0.000 0.246 143 V C 2.370 178.280 176.094 -0.307 0.000 1.047 143 V CA 2.375 64.482 62.300 -0.322 0.000 0.999 143 V CB -0.467 31.044 31.823 -0.520 0.000 0.635 143 V HN 0.329 nan 8.190 nan 0.000 0.450 144 I N -0.446 119.945 120.570 -0.297 0.000 2.188 144 I HA -0.387 3.791 4.170 0.013 0.000 0.246 144 I C 2.322 178.313 176.117 -0.211 0.000 1.033 144 I CA 1.859 63.033 61.300 -0.209 0.000 1.307 144 I CB -0.552 37.361 38.000 -0.146 0.000 1.005 144 I HN 0.298 nan 8.210 nan 0.000 0.421 145 I N 0.552 120.909 120.570 -0.355 0.000 2.053 145 I HA -0.375 3.802 4.170 0.013 0.000 0.227 145 I C 2.634 178.588 176.117 -0.273 0.000 1.017 145 I CA 1.869 62.946 61.300 -0.372 0.000 1.315 145 I CB -1.566 36.082 38.000 -0.588 0.000 1.036 145 I HN 0.392 nan 8.210 nan 0.000 0.386 146 Q N 0.176 119.805 119.800 -0.285 0.000 2.084 146 Q HA -0.264 4.084 4.340 0.013 0.000 0.215 146 Q C 2.143 178.089 176.000 -0.089 0.000 1.020 146 Q CA 2.075 57.778 55.803 -0.166 0.000 0.887 146 Q CB -0.331 28.332 28.738 -0.124 0.000 0.975 146 Q HN 0.420 nan 8.270 nan 0.000 0.413 147 I N 0.643 121.142 120.570 -0.119 0.000 2.064 147 I HA -0.350 3.828 4.170 0.013 0.000 0.234 147 I C 2.382 178.411 176.117 -0.146 0.000 1.019 147 I CA 2.007 63.236 61.300 -0.118 0.000 1.301 147 I CB -1.709 36.219 38.000 -0.119 0.000 1.017 147 I HN 0.298 nan 8.210 nan 0.000 0.392 148 A N -0.390 122.306 122.820 -0.206 0.000 2.076 148 A HA -0.217 4.111 4.320 0.013 0.000 0.220 148 A C 2.149 179.536 177.584 -0.329 0.000 1.160 148 A CA 1.404 53.219 52.037 -0.371 0.000 0.653 148 A CB -0.884 17.682 19.000 -0.724 0.000 0.801 148 A HN 0.371 nan 8.150 nan 0.000 0.455 149 F N 0.056 119.781 119.950 -0.374 0.000 2.259 149 F HA 0.081 4.616 4.527 0.013 0.000 0.298 149 F C 2.476 178.162 175.800 -0.189 0.000 1.088 149 F CA 0.686 58.535 58.000 -0.252 0.000 1.358 149 F CB -0.696 38.206 39.000 -0.163 0.000 1.040 149 F HN 0.268 nan 8.300 nan 0.000 0.505 150 G N -1.477 107.319 108.800 -0.007 0.000 2.414 150 G HA2 -0.265 3.703 3.960 0.013 0.000 0.215 150 G HA3 -0.265 3.703 3.960 0.013 0.000 0.215 150 G C 1.888 176.726 174.900 -0.103 0.000 1.188 150 G CA 0.951 46.017 45.100 -0.056 0.000 0.783 150 G HN 0.359 nan 8.290 nan 0.000 0.537 151 S N 0.214 115.832 115.700 -0.137 0.000 2.392 151 S HA -0.164 4.314 4.470 0.013 0.000 0.232 151 S C 2.370 176.902 174.600 -0.112 0.000 1.041 151 S CA 1.250 59.366 58.200 -0.140 0.000 1.026 151 S CB -0.270 62.831 63.200 -0.164 0.000 0.845 151 S HN 0.171 nan 8.310 nan 0.000 0.465 152 I N 1.823 122.299 120.570 -0.156 0.000 2.163 152 I HA -0.160 4.018 4.170 0.013 0.000 0.243 152 I C 2.316 178.408 176.117 -0.040 0.000 1.085 152 I CA 1.367 62.582 61.300 -0.142 0.000 1.347 152 I CB -1.303 36.492 38.000 -0.342 0.000 1.044 152 I HN 0.402 nan 8.210 nan 0.000 0.408 153 I N 0.381 120.908 120.570 -0.072 0.000 2.315 153 I HA -0.334 3.843 4.170 0.013 0.000 0.251 153 I C 2.552 178.710 176.117 0.068 0.000 1.125 153 I CA 1.243 62.539 61.300 -0.005 0.000 1.392 153 I CB -0.269 37.721 38.000 -0.017 0.000 1.065 153 I HN 0.232 nan 8.210 nan 0.000 0.424 154 L N 0.395 121.621 121.223 0.005 0.000 2.005 154 L HA -0.202 4.146 4.340 0.013 0.000 0.207 154 L C 2.579 179.538 176.870 0.150 0.000 1.072 154 L CA 1.478 56.318 54.840 0.000 0.000 0.744 154 L CB -0.577 41.368 42.059 -0.189 0.000 0.895 154 L HN 0.195 nan 8.230 nan 0.000 0.433 155 I N -1.040 119.604 120.570 0.123 0.000 2.145 155 I HA -0.382 3.796 4.170 0.013 0.000 0.244 155 I C 2.527 178.702 176.117 0.097 0.000 1.075 155 I CA 1.851 63.228 61.300 0.128 0.000 1.332 155 I CB -0.695 37.400 38.000 0.158 0.000 1.033 155 I HN 0.157 nan 8.210 nan 0.000 0.410 156 Y N 0.615 120.907 120.300 -0.014 0.000 2.263 156 Y HA -0.069 4.489 4.550 0.013 0.000 0.292 156 Y C 2.419 178.305 175.900 -0.023 0.000 1.130 156 Y CA 0.917 58.998 58.100 -0.031 0.000 1.179 156 Y CB -0.557 37.873 38.460 -0.051 0.000 0.998 156 Y HN 0.067 nan 8.280 nan 0.000 0.532 157 L N -0.214 121.111 121.223 0.171 0.000 2.265 157 L HA -0.210 4.138 4.340 0.013 0.000 0.215 157 L C 1.997 178.923 176.870 0.093 0.000 1.117 157 L CA 1.470 56.398 54.840 0.146 0.000 0.782 157 L CB -0.317 41.910 42.059 0.280 0.000 0.914 157 L HN 0.207 nan 8.230 nan 0.000 0.441 158 D N -0.204 120.268 120.400 0.119 0.000 2.091 158 D HA -0.191 4.457 4.640 0.013 0.000 0.199 158 D C 2.019 178.268 176.300 -0.087 0.000 0.980 158 D CA 1.076 55.087 54.000 0.017 0.000 0.831 158 D CB 0.157 41.005 40.800 0.081 0.000 0.987 158 D HN 0.084 nan 8.370 nan 0.000 0.460 159 E N 0.471 120.598 120.200 -0.121 0.000 2.086 159 E HA -0.207 4.151 4.350 0.013 0.000 0.200 159 E C 2.484 178.977 176.600 -0.179 0.000 1.012 159 E CA 0.834 57.129 56.400 -0.176 0.000 0.812 159 E CB -0.477 29.046 29.700 -0.295 0.000 0.743 159 E HN 0.500 nan 8.360 nan 0.000 0.453 160 I N 0.796 121.230 120.570 -0.226 0.000 2.052 160 I HA -0.322 3.856 4.170 0.013 0.000 0.235 160 I C 2.571 178.518 176.117 -0.283 0.000 1.046 160 I CA 1.414 62.493 61.300 -0.368 0.000 1.308 160 I CB -0.808 36.947 38.000 -0.408 0.000 1.031 160 I HN -0.046 nan 8.210 nan 0.000 0.395 161 V N 0.379 120.165 119.914 -0.213 0.000 2.282 161 V HA -0.311 3.817 4.120 0.013 0.000 0.249 161 V C 2.404 178.423 176.094 -0.125 0.000 1.057 161 V CA 2.362 64.561 62.300 -0.169 0.000 1.032 161 V CB -1.085 30.615 31.823 -0.204 0.000 0.645 161 V HN 0.409 nan 8.190 nan 0.000 0.447 162 S N -0.424 115.207 115.700 -0.116 0.000 2.493 162 S HA -0.143 4.335 4.470 0.013 0.000 0.243 162 S C 1.359 175.929 174.600 -0.051 0.000 0.991 162 S CA 1.435 59.589 58.200 -0.078 0.000 0.957 162 S CB -0.235 62.922 63.200 -0.071 0.000 0.756 162 S HN 0.744 nan 8.310 nan 0.000 0.521 163 K N -1.321 119.061 120.400 -0.030 0.000 2.586 163 K HA 0.254 4.581 4.320 0.013 0.000 0.198 163 K C -0.596 176.035 176.600 0.052 0.000 1.170 163 K CA 0.035 56.334 56.287 0.021 0.000 1.069 163 K CB 0.882 33.423 32.500 0.069 0.000 0.944 163 K HN 0.209 nan 8.250 nan 0.000 0.572 164 Y N -0.779 119.348 120.300 -0.289 0.000 2.795 164 Y HA 0.251 4.808 4.550 0.013 0.000 0.274 164 Y C 0.902 176.670 175.900 -0.221 0.000 1.035 164 Y CA -0.439 57.422 58.100 -0.397 0.000 1.252 164 Y CB 1.671 39.506 38.460 -1.042 0.000 1.399 164 Y HN 0.105 nan 8.280 nan 0.000 0.579 165 G N -0.334 108.447 108.800 -0.032 0.000 3.291 165 G HA2 0.608 4.576 3.960 0.013 0.000 0.173 165 G HA3 0.608 4.576 3.960 0.013 0.000 0.173 165 G C -0.695 174.170 174.900 -0.058 0.000 1.099 165 G CA -0.495 44.602 45.100 -0.005 0.000 0.794 165 G HN -0.080 nan 8.290 nan 0.000 0.651 166 I N -0.359 120.162 120.570 -0.082 0.000 3.264 166 I HA 0.594 4.771 4.170 0.013 0.000 0.309 166 I C 1.464 177.528 176.117 -0.089 0.000 1.099 166 I CA -0.249 60.997 61.300 -0.091 0.000 0.989 166 I CB 1.459 39.388 38.000 -0.119 0.000 1.250 166 I HN 0.933 nan 8.210 nan 0.000 0.478 167 G N 1.542 110.299 108.800 -0.072 0.000 2.616 167 G HA2 -0.287 3.681 3.960 0.013 0.000 0.361 167 G HA3 -0.287 3.681 3.960 0.013 0.000 0.361 167 G C -0.001 174.848 174.900 -0.084 0.000 1.361 167 G CA 0.660 45.718 45.100 -0.069 0.000 0.969 167 G HN 0.873 nan 8.290 nan 0.000 0.528 168 S N -1.761 113.867 115.700 -0.121 0.000 2.588 168 S HA 0.669 5.146 4.470 0.013 0.000 0.275 168 S C 1.251 175.675 174.600 -0.293 0.000 1.130 168 S CA 0.426 58.536 58.200 -0.150 0.000 0.855 168 S CB 1.237 64.391 63.200 -0.078 0.000 1.116 168 S HN 1.831 nan 8.310 nan 0.000 0.472 169 G N 2.600 111.192 108.800 -0.347 0.000 2.666 169 G HA2 -0.050 3.918 3.960 0.013 0.000 0.215 169 G HA3 -0.050 3.918 3.960 0.013 0.000 0.215 169 G C 1.311 175.779 174.900 -0.720 0.000 1.294 169 G CA 1.216 45.884 45.100 -0.720 0.000 0.811 169 G HN 0.790 nan 8.290 nan 0.000 0.594 170 I N 1.482 121.936 120.570 -0.192 0.000 2.280 170 I HA -0.302 3.875 4.170 0.013 0.000 0.226 170 I C 3.095 179.170 176.117 -0.070 0.000 0.970 170 I CA 1.785 63.102 61.300 0.029 0.000 1.279 170 I CB -1.250 36.778 38.000 0.047 0.000 0.984 170 I HN 0.282 nan 8.210 nan 0.000 0.382 171 G N 0.945 109.698 108.800 -0.079 0.000 2.606 171 G HA2 -0.322 3.646 3.960 0.013 0.000 0.221 171 G HA3 -0.322 3.646 3.960 0.013 0.000 0.221 171 G C 1.651 176.474 174.900 -0.128 0.000 1.152 171 G CA 1.494 46.551 45.100 -0.070 0.000 0.765 171 G HN 0.465 nan 8.290 nan 0.000 0.595 172 L N -0.647 120.420 121.223 -0.261 0.000 1.932 172 L HA -0.055 4.293 4.340 0.013 0.000 0.217 172 L C 2.781 179.483 176.870 -0.281 0.000 1.077 172 L CA 2.061 56.707 54.840 -0.323 0.000 0.765 172 L CB -0.571 41.165 42.059 -0.539 0.000 0.888 172 L HN 0.326 nan 8.230 nan 0.000 0.433 173 F N 0.239 119.977 119.950 -0.353 0.000 2.101 173 F HA -0.414 4.121 4.527 0.013 0.000 0.298 173 F C 2.424 178.056 175.800 -0.280 0.000 1.076 173 F CA 1.715 59.375 58.000 -0.567 0.000 1.248 173 F CB -0.490 38.248 39.000 -0.438 0.000 0.999 173 F HN 0.216 nan 8.300 nan 0.000 0.488 174 I N -0.078 120.519 120.570 0.045 0.000 2.110 174 I HA -0.294 3.884 4.170 0.013 0.000 0.236 174 I C 2.800 178.944 176.117 0.045 0.000 1.068 174 I CA 1.183 62.519 61.300 0.060 0.000 1.333 174 I CB -1.037 36.987 38.000 0.039 0.000 1.054 174 I HN 0.107 nan 8.210 nan 0.000 0.402 175 A N 1.004 123.827 122.820 0.005 0.000 1.917 175 A HA -0.258 4.069 4.320 0.013 0.000 0.219 175 A C 2.545 180.158 177.584 0.049 0.000 1.182 175 A CA 2.334 54.380 52.037 0.015 0.000 0.633 175 A CB -0.999 17.992 19.000 -0.015 0.000 0.819 175 A HN 0.506 nan 8.150 nan 0.000 0.448 176 A N -0.547 122.287 122.820 0.022 0.000 1.859 176 A HA 0.062 4.390 4.320 0.013 0.000 0.217 176 A C 2.512 180.291 177.584 0.326 0.000 1.198 176 A CA 2.298 54.415 52.037 0.133 0.000 0.629 176 A CB -1.639 17.293 19.000 -0.114 0.000 0.830 176 A HN 0.858 nan 8.150 nan 0.000 0.446 177 G N -0.425 108.550 108.800 0.292 0.000 2.587 177 G HA2 -0.220 3.748 3.960 0.013 0.000 0.217 177 G HA3 -0.220 3.748 3.960 0.013 0.000 0.217 177 G C 1.548 176.571 174.900 0.206 0.000 1.240 177 G CA 1.872 47.172 45.100 0.334 0.000 0.794 177 G HN 0.415 nan 8.290 nan 0.000 0.580 178 V N 1.142 121.140 119.914 0.139 0.000 2.250 178 V HA -0.262 3.866 4.120 0.013 0.000 0.250 178 V C 3.164 179.312 176.094 0.091 0.000 1.060 178 V CA 2.534 64.889 62.300 0.091 0.000 1.030 178 V CB -0.961 30.898 31.823 0.059 0.000 0.643 178 V HN 0.404 nan 8.190 nan 0.000 0.445 179 S N -1.096 114.659 115.700 0.092 0.000 2.370 179 S HA -0.316 4.162 4.470 0.013 0.000 0.226 179 S C 1.958 176.603 174.600 0.074 0.000 1.033 179 S CA 1.962 60.200 58.200 0.064 0.000 1.011 179 S CB -0.359 62.849 63.200 0.015 0.000 0.852 179 S HN 0.706 nan 8.310 nan 0.000 0.457 180 Q N 0.776 120.626 119.800 0.083 0.000 1.993 180 Q HA -0.148 4.200 4.340 0.013 0.000 0.202 180 Q C 2.020 178.059 176.000 0.065 0.000 0.984 180 Q CA 1.868 57.675 55.803 0.007 0.000 0.837 180 Q CB -0.491 28.210 28.738 -0.061 0.000 0.902 180 Q HN 0.469 nan 8.270 nan 0.000 0.423 181 T N 1.539 116.140 114.554 0.077 0.000 2.718 181 T HA -0.229 4.129 4.350 0.013 0.000 0.266 181 T C 1.727 176.479 174.700 0.087 0.000 1.033 181 T CA 1.677 63.819 62.100 0.069 0.000 1.151 181 T CB -0.235 68.671 68.868 0.064 0.000 0.853 181 T HN 0.288 nan 8.240 nan 0.000 0.466 182 I N -0.619 120.020 120.570 0.114 0.000 2.185 182 I HA -0.033 4.145 4.170 0.013 0.000 0.235 182 I C 2.017 178.218 176.117 0.140 0.000 1.069 182 I CA 1.261 62.632 61.300 0.118 0.000 1.354 182 I CB -0.404 37.679 38.000 0.137 0.000 1.093 182 I HN 0.164 nan 8.210 nan 0.000 0.411 183 F N 0.434 120.358 119.950 -0.044 0.000 2.184 183 F HA -0.276 4.258 4.527 0.013 0.000 0.301 183 F C 2.411 178.187 175.800 -0.040 0.000 1.076 183 F CA 1.121 59.091 58.000 -0.051 0.000 1.295 183 F CB -0.291 38.678 39.000 -0.051 0.000 1.026 183 F HN -0.108 nan 8.300 nan 0.000 0.494 184 V N -0.751 119.235 119.914 0.121 0.000 2.331 184 V HA -0.130 3.998 4.120 0.013 0.000 0.242 184 V C 2.636 178.759 176.094 0.048 0.000 1.034 184 V CA 1.828 64.167 62.300 0.064 0.000 1.027 184 V CB -1.168 30.679 31.823 0.041 0.000 0.667 184 V HN 0.407 nan 8.190 nan 0.000 0.457 185 G N -0.270 108.577 108.800 0.078 0.000 2.505 185 G HA2 -0.284 3.684 3.960 0.013 0.000 0.220 185 G HA3 -0.284 3.684 3.960 0.013 0.000 0.220 185 G C 1.641 176.641 174.900 0.167 0.000 1.145 185 G CA 1.375 46.564 45.100 0.148 0.000 0.761 185 G HN 0.625 nan 8.290 nan 0.000 0.571 186 A N -0.488 122.355 122.820 0.039 0.000 1.943 186 A HA 0.456 4.784 4.320 0.013 0.000 0.213 186 A C 2.175 179.577 177.584 -0.304 0.000 1.181 186 A CA 0.846 52.838 52.037 -0.074 0.000 0.653 186 A CB 0.022 18.912 19.000 -0.183 0.000 0.833 186 A HN 0.330 nan 8.150 nan 0.000 0.451 187 L N -1.469 119.571 121.223 -0.306 0.000 2.781 187 L HA 0.264 4.612 4.340 0.013 0.000 0.245 187 L C 1.772 178.619 176.870 -0.039 0.000 1.118 187 L CA 0.012 54.598 54.840 -0.423 0.000 0.918 187 L CB -0.080 41.759 42.059 -0.367 0.000 1.246 187 L HN 0.392 nan 8.230 nan 0.000 0.526 188 G N 1.304 110.124 108.800 0.033 0.000 2.379 188 G HA2 0.026 3.994 3.960 0.013 0.000 0.287 188 G HA3 0.026 3.994 3.960 0.013 0.000 0.287 188 G C -1.774 173.264 174.900 0.229 0.000 1.422 188 G CA -0.261 44.920 45.100 0.135 0.000 1.081 188 G HN -0.035 nan 8.290 nan 0.000 0.569 189 P HA -0.041 nan 4.420 nan 0.000 0.199 189 P C 1.123 178.523 177.300 0.166 0.000 1.118 189 P CA 1.073 64.256 63.100 0.138 0.000 0.913 189 P CB -0.011 31.737 31.700 0.080 0.000 0.738 190 E N 0.399 120.659 120.200 0.099 0.000 2.385 190 E HA 0.098 4.456 4.350 0.013 0.000 0.201 190 E C 0.872 177.494 176.600 0.037 0.000 1.250 190 E CA -0.302 56.138 56.400 0.067 0.000 1.104 190 E CB -0.995 28.722 29.700 0.029 0.000 1.174 190 E HN 0.239 nan 8.360 nan 0.000 0.461 191 G N 0.086 108.962 108.800 0.128 0.000 2.464 191 G HA2 -0.169 3.799 3.960 0.013 0.000 0.231 191 G HA3 -0.169 3.799 3.960 0.013 0.000 0.231 191 G C 0.090 174.988 174.900 -0.003 0.000 1.267 191 G CA -0.190 44.918 45.100 0.012 0.000 0.863 191 G HN 0.222 nan 8.290 nan 0.000 0.559 192 Y N 1.323 121.610 120.300 -0.022 0.000 2.220 192 Y HA -0.030 4.528 4.550 0.013 0.000 0.291 192 Y C 2.611 178.510 175.900 -0.001 0.000 1.129 192 Y CA 1.021 59.156 58.100 0.058 0.000 1.161 192 Y CB -0.286 38.194 38.460 0.033 0.000 0.997 192 Y HN 0.466 nan 8.280 nan 0.000 0.522 193 L N -1.161 120.006 121.223 -0.092 0.000 2.191 193 L HA -0.192 4.155 4.340 0.013 0.000 0.212 193 L C 1.660 178.550 176.870 0.034 0.000 1.103 193 L CA 1.660 56.388 54.840 -0.188 0.000 0.769 193 L CB -0.540 41.173 42.059 -0.577 0.000 0.908 193 L HN 0.289 nan 8.230 nan 0.000 0.438 194 W N -0.165 121.206 121.300 0.118 0.000 2.463 194 W HA -0.094 4.574 4.660 0.014 0.000 0.316 194 W C 2.458 178.990 176.519 0.022 0.000 1.170 194 W CA 0.192 57.570 57.345 0.054 0.000 1.355 194 W CB -0.289 29.179 29.460 0.014 0.000 1.159 194 W HN -0.153 nan 8.180 nan 0.000 0.487 195 K N -0.168 120.370 120.400 0.230 0.000 2.242 195 K HA -0.261 4.067 4.320 0.013 0.000 0.206 195 K C 1.684 178.178 176.600 -0.177 0.000 1.045 195 K CA 1.879 58.118 56.287 -0.080 0.000 0.930 195 K CB -0.461 32.037 32.500 -0.003 0.000 0.726 195 K HN 0.184 nan 8.250 nan 0.000 0.462 196 F N 0.350 120.308 119.950 0.013 0.000 2.243 196 F HA -0.054 4.481 4.527 0.014 0.000 0.287 196 F C 1.762 177.585 175.800 0.038 0.000 1.067 196 F CA 0.406 58.437 58.000 0.052 0.000 1.304 196 F CB -0.149 38.926 39.000 0.126 0.000 1.087 196 F HN -0.196 nan 8.300 nan 0.000 0.513 197 L N 1.641 122.987 121.223 0.206 0.000 2.043 197 L HA -0.286 4.062 4.340 0.013 0.000 0.212 197 L C 2.384 179.210 176.870 -0.074 0.000 1.075 197 L CA 1.927 56.810 54.840 0.072 0.000 0.752 197 L CB -1.835 40.399 42.059 0.293 0.000 0.891 197 L HN 0.427 nan 8.230 nan 0.000 0.432 198 N N -0.810 117.875 118.700 -0.026 0.000 2.058 198 N HA -0.210 4.538 4.740 0.013 0.000 0.191 198 N C 1.977 177.387 175.510 -0.167 0.000 1.037 198 N CA 1.760 54.760 53.050 -0.084 0.000 0.848 198 N CB 0.026 38.471 38.487 -0.070 0.000 1.021 198 N HN 0.228 nan 8.380 nan 0.000 0.422 199 S N 0.531 116.083 115.700 -0.246 0.000 2.392 199 S HA -0.093 4.385 4.470 0.013 0.000 0.232 199 S C 2.082 176.521 174.600 -0.270 0.000 1.041 199 S CA 0.879 58.916 58.200 -0.270 0.000 1.026 199 S CB -0.285 62.729 63.200 -0.311 0.000 0.845 199 S HN 0.369 nan 8.310 nan 0.000 0.465 200 L N 0.366 121.366 121.223 -0.372 0.000 2.056 200 L HA -0.053 4.295 4.340 0.013 0.000 0.207 200 L C 2.219 178.990 176.870 -0.165 0.000 1.078 200 L CA 1.183 55.835 54.840 -0.312 0.000 0.749 200 L CB -0.361 41.476 42.059 -0.370 0.000 0.901 200 L HN 0.385 nan 8.230 nan 0.000 0.433 201 I N -0.765 119.724 120.570 -0.134 0.000 2.113 201 I HA -0.338 3.840 4.170 0.013 0.000 0.238 201 I C 2.471 178.540 176.117 -0.080 0.000 1.070 201 I CA 1.059 62.308 61.300 -0.086 0.000 1.332 201 I CB -0.246 37.711 38.000 -0.071 0.000 1.044 201 I HN 0.267 nan 8.210 nan 0.000 0.402 202 Q N 0.809 120.555 119.800 -0.090 0.000 2.344 202 Q HA -0.200 4.148 4.340 0.013 0.000 0.212 202 Q C 1.477 177.439 176.000 -0.063 0.000 0.991 202 Q CA 1.688 57.446 55.803 -0.074 0.000 0.897 202 Q CB -0.464 28.225 28.738 -0.082 0.000 0.915 202 Q HN 0.682 nan 8.270 nan 0.000 0.438 203 G N -1.411 107.343 108.800 -0.076 0.000 2.157 203 G HA2 -0.229 3.738 3.960 0.013 0.000 0.239 203 G HA3 -0.229 3.738 3.960 0.013 0.000 0.239 203 G C 0.135 175.004 174.900 -0.052 0.000 0.982 203 G CA 0.318 45.383 45.100 -0.059 0.000 0.650 203 G HN 0.768 nan 8.290 nan 0.000 0.527 204 V N -2.493 117.385 119.914 -0.061 0.000 2.699 204 V HA 0.587 4.714 4.120 0.013 0.000 0.311 204 V C -1.627 174.444 176.094 -0.038 0.000 1.160 204 V CA -2.122 60.157 62.300 -0.035 0.000 1.313 204 V CB 0.571 32.384 31.823 -0.017 0.000 1.553 204 V HN 0.027 nan 8.190 nan 0.000 0.630 205 P HA -0.149 nan 4.420 nan 0.000 0.240 205 P C -0.145 177.178 177.300 0.039 0.000 1.079 205 P CA 1.127 64.181 63.100 -0.077 0.000 0.839 205 P CB -0.160 31.524 31.700 -0.027 0.000 0.750 206 N N 3.790 122.546 118.700 0.093 0.000 2.485 206 N HA 0.114 4.862 4.740 0.013 0.000 0.243 206 N C 0.920 176.662 175.510 0.388 0.000 0.987 206 N CA -0.242 52.967 53.050 0.264 0.000 0.940 206 N CB 0.295 39.066 38.487 0.474 0.000 1.122 206 N HN 0.286 nan 8.380 nan 0.000 0.509 207 I N 2.610 123.339 120.570 0.264 0.000 2.454 207 I HA -0.151 4.027 4.170 0.013 0.000 0.254 207 I C 1.471 177.665 176.117 0.128 0.000 1.156 207 I CA 1.139 62.571 61.300 0.220 0.000 1.433 207 I CB 0.281 38.349 38.000 0.114 0.000 1.082 207 I HN 0.589 nan 8.210 nan 0.000 0.432 208 E N -0.516 119.735 120.200 0.085 0.000 2.478 208 E HA -0.191 4.167 4.350 0.013 0.000 0.198 208 E C 1.212 177.735 176.600 -0.127 0.000 1.046 208 E CA 0.650 57.013 56.400 -0.062 0.000 0.870 208 E CB 0.138 29.755 29.700 -0.138 0.000 0.818 208 E HN 0.618 nan 8.360 nan 0.000 0.527 209 Y N -0.892 119.505 120.300 0.161 0.000 2.509 209 Y HA 0.118 4.676 4.550 0.013 0.000 0.270 209 Y C 1.865 177.809 175.900 0.074 0.000 1.103 209 Y CA 0.271 58.514 58.100 0.239 0.000 1.278 209 Y CB 0.524 39.201 38.460 0.363 0.000 1.087 209 Y HN 0.076 nan 8.280 nan 0.000 0.542 210 I N -1.174 119.425 120.570 0.049 0.000 3.854 210 I HA 0.118 4.296 4.170 0.013 0.000 0.312 210 I C 2.082 178.035 176.117 -0.274 0.000 1.273 210 I CA 0.619 61.724 61.300 -0.325 0.000 1.298 210 I CB -0.057 37.372 38.000 -0.950 0.000 1.071 210 I HN 0.101 nan 8.210 nan 0.000 0.428 211 A N 3.442 126.149 122.820 -0.188 0.000 1.848 211 A HA -0.167 4.161 4.320 0.013 0.000 0.217 211 A C 0.076 177.522 177.584 -0.229 0.000 1.220 211 A CA 2.389 54.318 52.037 -0.179 0.000 0.645 211 A CB -2.429 16.487 19.000 -0.140 0.000 0.842 211 A HN 0.407 nan 8.150 nan 0.000 0.451 212 P HA -0.206 nan 4.420 nan 0.000 0.218 212 P C 1.620 178.750 177.300 -0.283 0.000 1.150 212 P CA 1.562 64.462 63.100 -0.332 0.000 0.841 212 P CB -0.242 31.130 31.700 -0.547 0.000 0.784 213 I N -0.901 119.485 120.570 -0.306 0.000 2.226 213 I HA -0.225 3.953 4.170 0.013 0.000 0.245 213 I C 2.544 178.551 176.117 -0.183 0.000 1.100 213 I CA 1.243 62.402 61.300 -0.234 0.000 1.374 213 I CB -0.341 37.512 38.000 -0.244 0.000 1.057 213 I HN -0.148 nan 8.210 nan 0.000 0.413 214 I N 0.251 120.712 120.570 -0.182 0.000 2.113 214 I HA -0.210 3.968 4.170 0.013 0.000 0.238 214 I C 2.731 178.786 176.117 -0.103 0.000 1.070 214 I CA 1.595 62.815 61.300 -0.134 0.000 1.332 214 I CB -1.319 36.604 38.000 -0.129 0.000 1.044 214 I HN 0.225 nan 8.210 nan 0.000 0.402 215 G N 0.702 109.435 108.800 -0.112 0.000 2.663 215 G HA2 -0.338 3.630 3.960 0.013 0.000 0.222 215 G HA3 -0.338 3.630 3.960 0.013 0.000 0.222 215 G C 1.603 176.456 174.900 -0.077 0.000 1.146 215 G CA 2.090 47.135 45.100 -0.092 0.000 0.764 215 G HN 0.387 nan 8.290 nan 0.000 0.608 216 T N 1.489 115.989 114.554 -0.089 0.000 2.614 216 T HA -0.085 4.273 4.350 0.013 0.000 0.263 216 T C 2.350 177.049 174.700 -0.001 0.000 1.055 216 T CA 1.238 63.303 62.100 -0.058 0.000 1.162 216 T CB -0.334 68.488 68.868 -0.077 0.000 0.863 216 T HN 0.299 nan 8.240 nan 0.000 0.414 217 I N 1.000 121.559 120.570 -0.017 0.000 2.103 217 I HA -0.306 3.872 4.170 0.013 0.000 0.241 217 I C 2.399 178.571 176.117 0.091 0.000 1.036 217 I CA 1.759 63.084 61.300 0.042 0.000 1.300 217 I CB -0.760 37.235 38.000 -0.009 0.000 1.010 217 I HN 0.231 nan 8.210 nan 0.000 0.406 218 I N 0.030 120.612 120.570 0.021 0.000 2.091 218 I HA -0.320 3.858 4.170 0.013 0.000 0.239 218 I C 2.626 178.743 176.117 0.000 0.000 1.061 218 I CA 1.570 62.872 61.300 0.004 0.000 1.317 218 I CB -0.579 37.406 38.000 -0.026 0.000 1.031 218 I HN 0.044 nan 8.210 nan 0.000 0.401 219 V N 0.809 120.716 119.914 -0.011 0.000 2.220 219 V HA -0.368 3.759 4.120 0.013 0.000 0.250 219 V C 2.289 178.379 176.094 -0.007 0.000 1.056 219 V CA 2.544 64.823 62.300 -0.034 0.000 1.016 219 V CB -0.699 31.095 31.823 -0.049 0.000 0.639 219 V HN 0.427 nan 8.190 nan 0.000 0.446 220 F N 0.202 120.113 119.950 -0.065 0.000 2.027 220 F HA -0.290 4.245 4.527 0.014 0.000 0.297 220 F C 2.131 177.911 175.800 -0.033 0.000 1.129 220 F CA 2.233 60.204 58.000 -0.049 0.000 1.195 220 F CB -0.704 38.271 39.000 -0.041 0.000 0.960 220 F HN 0.062 nan 8.300 nan 0.000 0.485 221 L N -0.260 120.879 121.223 -0.139 0.000 2.021 221 L HA -0.339 4.009 4.340 0.013 0.000 0.215 221 L C 2.751 179.509 176.870 -0.186 0.000 1.074 221 L CA 2.179 56.901 54.840 -0.197 0.000 0.760 221 L CB -0.743 41.316 42.059 -0.000 0.000 0.889 221 L HN 0.450 nan 8.230 nan 0.000 0.433 222 M N -0.313 119.219 119.600 -0.113 0.000 2.084 222 M HA -0.216 4.272 4.480 0.013 0.000 0.259 222 M C 2.310 178.552 176.300 -0.097 0.000 1.072 222 M CA 2.138 57.388 55.300 -0.084 0.000 1.107 222 M CB -0.182 32.356 32.600 -0.102 0.000 1.299 222 M HN 0.032 nan 8.290 nan 0.000 0.413 223 V N 0.423 120.245 119.914 -0.154 0.000 2.313 223 V HA -0.303 3.825 4.120 0.013 0.000 0.253 223 V C 2.424 178.416 176.094 -0.170 0.000 1.070 223 V CA 1.986 64.194 62.300 -0.153 0.000 1.057 223 V CB -1.153 30.583 31.823 -0.146 0.000 0.653 223 V HN 0.503 nan 8.190 nan 0.000 0.450 224 V N -1.232 118.489 119.914 -0.321 0.000 2.244 224 V HA -0.303 3.825 4.120 0.013 0.000 0.244 224 V C 2.104 178.109 176.094 -0.148 0.000 1.042 224 V CA 2.436 64.532 62.300 -0.339 0.000 1.006 224 V CB -0.795 30.676 31.823 -0.586 0.000 0.641 224 V HN 0.609 nan 8.190 nan 0.000 0.446 225 Y N 1.246 121.422 120.300 -0.208 0.000 1.997 225 Y HA -0.433 4.124 4.550 0.012 0.000 0.265 225 Y C 2.477 178.343 175.900 -0.056 0.000 1.193 225 Y CA 2.451 60.483 58.100 -0.114 0.000 1.106 225 Y CB -0.488 37.926 38.460 -0.076 0.000 0.940 225 Y HN 0.199 nan 8.280 nan 0.000 0.494 226 A N -0.041 123.002 122.820 0.371 0.000 1.948 226 A HA -0.262 4.066 4.320 0.013 0.000 0.220 226 A C 2.082 179.780 177.584 0.190 0.000 1.177 226 A CA 1.939 54.170 52.037 0.324 0.000 0.636 226 A CB -0.779 18.417 19.000 0.328 0.000 0.815 226 A HN 0.619 nan 8.150 nan 0.000 0.449 227 E N -0.474 119.761 120.200 0.058 0.000 2.338 227 E HA -0.121 4.237 4.350 0.013 0.000 0.197 227 E C 1.784 178.362 176.600 -0.037 0.000 1.007 227 E CA 0.921 57.313 56.400 -0.012 0.000 0.849 227 E CB -0.374 29.259 29.700 -0.112 0.000 0.774 227 E HN 0.685 nan 8.360 nan 0.000 0.506 228 C N -0.132 119.141 119.300 -0.045 0.000 2.492 228 C HA 0.169 4.637 4.460 0.013 0.000 0.279 228 C C 1.403 176.405 174.990 0.019 0.000 1.335 228 C CA -0.441 58.529 59.018 -0.080 0.000 1.734 228 C CB -0.661 26.966 27.740 -0.188 0.000 2.027 228 C HN 0.308 nan 8.230 nan 0.000 0.496 229 M N 1.295 120.956 119.600 0.102 0.000 2.235 229 M HA 0.031 4.519 4.480 0.013 0.000 0.336 229 M C 0.321 176.725 176.300 0.175 0.000 1.146 229 M CA 1.630 57.020 55.300 0.149 0.000 1.018 229 M CB 0.102 32.846 32.600 0.240 0.000 1.694 229 M HN 0.367 nan 8.290 nan 0.000 0.451 230 R N 1.051 121.618 120.500 0.113 0.000 2.739 230 R HA 0.642 4.990 4.340 0.013 0.000 0.271 230 R C -1.717 174.602 176.300 0.031 0.000 1.010 230 R CA -0.945 55.227 56.100 0.120 0.000 0.897 230 R CB 2.183 32.549 30.300 0.109 0.000 1.236 230 R HN 0.424 nan 8.270 nan 0.000 0.466 231 V N 2.394 122.329 119.914 0.036 0.000 2.277 231 V HA 0.188 4.316 4.120 0.013 0.000 0.269 231 V C -0.306 175.786 176.094 -0.004 0.000 1.036 231 V CA -0.436 61.833 62.300 -0.053 0.000 0.821 231 V CB 1.012 32.772 31.823 -0.105 0.000 1.052 231 V HN 0.635 nan 8.190 nan 0.000 0.462 232 E N 4.952 125.145 120.200 -0.011 0.000 2.259 232 E HA 0.334 4.692 4.350 0.013 0.000 0.281 232 E C -0.754 175.838 176.600 -0.013 0.000 1.037 232 E CA -0.415 56.001 56.400 0.026 0.000 0.854 232 E CB 1.212 30.924 29.700 0.020 0.000 1.051 232 E HN 0.355 nan 8.360 nan 0.000 0.409 233 I N 5.882 126.464 120.570 0.019 0.000 2.405 233 I HA 0.239 4.417 4.170 0.013 0.000 0.280 233 I C -2.352 173.782 176.117 0.029 0.000 1.027 233 I CA -3.360 57.924 61.300 -0.026 0.000 1.161 233 I CB 0.623 38.561 38.000 -0.103 0.000 1.300 233 I HN 0.175 nan 8.210 nan 0.000 0.463 234 P HA 0.186 nan 4.420 nan 0.000 0.266 234 P C -0.502 176.811 177.300 0.022 0.000 1.195 234 P CA 0.145 63.259 63.100 0.024 0.000 0.768 234 P CB 0.658 32.361 31.700 0.006 0.000 0.838 235 L N 1.667 122.905 121.223 0.026 0.000 2.334 235 L HA 0.667 5.014 4.340 0.013 0.000 0.273 235 L C 0.513 177.347 176.870 -0.059 0.000 1.013 235 L CA -1.322 53.523 54.840 0.008 0.000 0.816 235 L CB 1.777 43.869 42.059 0.054 0.000 1.278 235 L HN 0.304 nan 8.230 nan 0.000 0.431 236 A N 1.340 124.089 122.820 -0.118 0.000 2.401 236 A HA 0.275 4.603 4.320 0.013 0.000 0.259 236 A C 0.225 177.623 177.584 -0.309 0.000 1.103 236 A CA -0.487 51.345 52.037 -0.343 0.000 0.789 236 A CB -0.143 18.674 19.000 -0.306 0.000 1.035 236 A HN 0.817 nan 8.150 nan 0.000 0.491 237 H N 0.900 119.991 119.070 0.035 0.000 3.134 237 H HA 0.012 4.576 4.556 0.014 0.000 0.326 237 H C 0.773 176.121 175.328 0.033 0.000 1.017 237 H CA 0.431 56.496 56.048 0.029 0.000 1.359 237 H CB 0.241 30.015 29.762 0.019 0.000 1.300 237 H HN 0.630 nan 8.280 nan 0.000 0.596 238 G N 2.543 111.434 108.800 0.151 0.000 3.101 238 G HA2 0.197 4.165 3.960 0.013 0.000 0.272 238 G HA3 0.197 4.165 3.960 0.013 0.000 0.272 238 G C 0.697 175.666 174.900 0.116 0.000 0.801 238 G CA -0.326 44.838 45.100 0.106 0.000 1.978 238 G HN 0.838 nan 8.290 nan 0.000 0.591 239 R N -0.573 120.027 120.500 0.167 0.000 3.621 239 R HA -0.224 4.124 4.340 0.013 0.000 0.410 239 R C 1.365 177.698 176.300 0.054 0.000 0.541 239 R CA 1.519 57.688 56.100 0.115 0.000 1.518 239 R CB -1.903 28.433 30.300 0.060 0.000 2.022 239 R HN 0.531 nan 8.270 nan 0.000 0.356 240 I N 1.523 122.125 120.570 0.053 0.000 2.235 240 I HA -0.040 4.138 4.170 0.013 0.000 0.165 240 I C 0.422 176.349 176.117 -0.317 0.000 1.422 240 I CA 0.642 61.915 61.300 -0.046 0.000 0.549 240 I CB -0.034 37.979 38.000 0.022 0.000 1.900 240 I HN 0.067 nan 8.210 nan 0.000 1.128 241 K N -0.162 120.053 120.400 -0.308 0.000 2.561 241 K HA 0.565 4.893 4.320 0.013 0.000 0.254 241 K C -0.716 175.796 176.600 -0.148 0.000 0.942 241 K CA -0.350 55.635 56.287 -0.502 0.000 0.818 241 K CB 2.150 34.467 32.500 -0.305 0.000 1.306 241 K HN 0.966 nan 8.250 nan 0.000 0.435 242 G N 0.917 109.721 108.800 0.007 0.000 2.462 242 G HA2 0.211 4.179 3.960 0.013 0.000 0.685 242 G HA3 0.211 4.179 3.960 0.013 0.000 0.685 242 G C -1.155 173.848 174.900 0.172 0.000 1.295 242 G CA -0.628 44.526 45.100 0.090 0.000 0.941 242 G HN 0.736 nan 8.290 nan 0.000 0.554 243 A N -0.721 122.149 122.820 0.084 0.000 2.488 243 A HA 0.692 5.020 4.320 0.013 0.000 0.249 243 A C 0.984 178.605 177.584 0.061 0.000 1.083 243 A CA 1.158 53.231 52.037 0.059 0.000 0.768 243 A CB 0.502 19.520 19.000 0.030 0.000 1.017 243 A HN 1.954 nan 8.150 nan 0.000 0.496 244 V N 2.640 122.584 119.914 0.050 0.000 6.588 244 V HA 0.502 4.630 4.120 0.013 0.000 0.141 244 V C 1.693 177.807 176.094 0.033 0.000 1.365 244 V CA 0.114 62.442 62.300 0.046 0.000 1.050 244 V CB -0.901 30.959 31.823 0.062 0.000 2.186 244 V HN 1.157 nan 8.190 nan 0.000 0.316 245 G N -0.213 108.608 108.800 0.035 0.000 2.939 245 G HA2 0.191 4.159 3.960 0.013 0.000 0.257 245 G HA3 0.191 4.159 3.960 0.013 0.000 0.257 245 G C 0.172 175.101 174.900 0.048 0.000 1.259 245 G CA 1.219 46.347 45.100 0.045 0.000 0.928 245 G HN 0.600 nan 8.290 nan 0.000 0.615 246 K N -2.059 118.384 120.400 0.072 0.000 2.659 246 K HA 0.057 4.385 4.320 0.013 0.000 0.161 246 K C -0.279 176.398 176.600 0.129 0.000 1.250 246 K CA -0.656 55.674 56.287 0.072 0.000 1.148 246 K CB -0.717 31.807 32.500 0.040 0.000 1.018 246 K HN 0.432 nan 8.250 nan 0.000 0.487 247 Y N 3.104 123.406 120.300 0.003 0.000 2.979 247 Y HA -0.160 4.400 4.550 0.016 0.000 0.386 247 Y C -2.463 173.444 175.900 0.012 0.000 1.145 247 Y CA -0.099 58.008 58.100 0.010 0.000 1.575 247 Y CB 0.247 38.714 38.460 0.011 0.000 1.032 247 Y HN 0.137 nan 8.280 nan 0.000 0.559 248 P HA 0.458 nan 4.420 nan 0.000 0.298 248 P C -1.077 176.451 177.300 0.380 0.000 1.334 248 P CA -0.625 62.647 63.100 0.286 0.000 0.942 248 P CB 2.028 33.805 31.700 0.129 0.000 1.162 249 I N -0.389 120.350 120.570 0.282 0.000 2.530 249 I HA 0.476 4.653 4.170 0.013 0.000 0.297 249 I C 0.253 176.515 176.117 0.241 0.000 1.011 249 I CA -1.302 60.159 61.300 0.269 0.000 1.107 249 I CB 1.985 40.090 38.000 0.176 0.000 1.285 249 I HN 0.002 nan 8.210 nan 0.000 0.436 250 K N 4.825 125.382 120.400 0.261 0.000 2.054 250 K HA 0.024 4.352 4.320 0.013 0.000 0.242 250 K C 0.499 177.265 176.600 0.277 0.000 1.157 250 K CA -0.140 56.316 56.287 0.281 0.000 1.079 250 K CB -0.224 32.498 32.500 0.371 0.000 1.331 250 K HN 0.714 nan 8.250 nan 0.000 0.317 251 F N 3.213 123.229 119.950 0.109 0.000 2.184 251 F HA -0.305 4.234 4.527 0.018 0.000 0.301 251 F C 1.526 177.401 175.800 0.125 0.000 1.076 251 F CA 1.901 59.949 58.000 0.079 0.000 1.295 251 F CB -0.178 38.833 39.000 0.018 0.000 1.026 251 F HN 0.207 nan 8.300 nan 0.000 0.494 252 V N -1.845 118.018 119.914 -0.085 0.000 2.426 252 V HA -0.111 4.017 4.120 0.013 0.000 0.242 252 V C 2.168 178.291 176.094 0.049 0.000 1.036 252 V CA 1.267 63.489 62.300 -0.129 0.000 1.044 252 V CB -1.900 29.918 31.823 -0.008 0.000 0.688 252 V HN 0.324 nan 8.190 nan 0.000 0.462 253 Y N 2.629 122.935 120.300 0.010 0.000 2.651 253 Y HA -0.028 4.530 4.550 0.013 0.000 0.296 253 Y C 2.266 178.204 175.900 0.063 0.000 1.150 253 Y CA 0.748 58.873 58.100 0.042 0.000 1.348 253 Y CB -0.629 37.886 38.460 0.092 0.000 0.983 253 Y HN 0.246 nan 8.280 nan 0.000 0.555 254 V N -1.017 118.914 119.914 0.029 0.000 2.270 254 V HA -0.146 3.982 4.120 0.013 0.000 0.245 254 V C 1.600 177.688 176.094 -0.010 0.000 1.043 254 V CA 2.284 64.584 62.300 0.000 0.000 1.014 254 V CB -1.052 30.826 31.823 0.092 0.000 0.645 254 V HN 0.293 nan 8.190 nan 0.000 0.447 255 S N 1.437 117.122 115.700 -0.026 0.000 2.667 255 S HA 0.196 4.674 4.470 0.013 0.000 0.251 255 S C 1.130 175.656 174.600 -0.123 0.000 1.075 255 S CA -0.077 58.074 58.200 -0.082 0.000 1.130 255 S CB -0.980 62.188 63.200 -0.052 0.000 0.795 255 S HN 0.697 nan 8.310 nan 0.000 0.462 256 N N 2.336 120.982 118.700 -0.090 0.000 2.119 256 N HA -0.005 4.743 4.740 0.013 0.000 0.190 256 N C 1.637 177.040 175.510 -0.178 0.000 1.068 256 N CA 1.029 54.058 53.050 -0.034 0.000 0.872 256 N CB -0.308 38.295 38.487 0.194 0.000 1.053 256 N HN 0.280 nan 8.380 nan 0.000 0.447 257 I N 2.216 122.638 120.570 -0.247 0.000 2.227 257 I HA -0.228 3.950 4.170 0.013 0.000 0.250 257 I C -1.098 174.700 176.117 -0.533 0.000 1.087 257 I CA 1.489 62.548 61.300 -0.401 0.000 1.352 257 I CB -1.030 36.605 38.000 -0.609 0.000 1.043 257 I HN 0.347 nan 8.210 nan 0.000 0.425 258 P HA -0.156 nan 4.420 nan 0.000 0.210 258 P C 2.158 179.263 177.300 -0.325 0.000 1.189 258 P CA 1.290 64.124 63.100 -0.444 0.000 0.920 258 P CB -0.055 31.451 31.700 -0.323 0.000 0.782 259 V N -0.342 119.425 119.914 -0.244 0.000 2.546 259 V HA -0.241 3.886 4.120 0.013 0.000 0.254 259 V C 2.173 178.120 176.094 -0.245 0.000 1.076 259 V CA 1.583 63.749 62.300 -0.223 0.000 1.087 259 V CB -1.130 30.584 31.823 -0.181 0.000 0.674 259 V HN 0.041 nan 8.190 nan 0.000 0.470 260 I N -0.853 119.576 120.570 -0.234 0.000 2.286 260 I HA -0.274 3.904 4.170 0.013 0.000 0.248 260 I C 2.189 178.150 176.117 -0.260 0.000 1.115 260 I CA 1.584 62.767 61.300 -0.194 0.000 1.392 260 I CB -0.238 37.670 38.000 -0.152 0.000 1.065 260 I HN 0.304 nan 8.210 nan 0.000 0.418 261 L N 0.171 121.147 121.223 -0.412 0.000 2.156 261 L HA -0.115 4.233 4.340 0.013 0.000 0.208 261 L C 2.777 179.177 176.870 -0.784 0.000 1.095 261 L CA 0.970 55.411 54.840 -0.664 0.000 0.770 261 L CB -0.607 40.842 42.059 -1.017 0.000 0.914 261 L HN 0.202 nan 8.230 nan 0.000 0.439 262 A N 0.337 122.796 122.820 -0.601 0.000 1.825 262 A HA -0.148 4.180 4.320 0.013 0.000 0.214 262 A C 2.526 179.967 177.584 -0.239 0.000 1.206 262 A CA 1.603 53.438 52.037 -0.336 0.000 0.609 262 A CB -1.051 17.807 19.000 -0.235 0.000 0.851 262 A HN 0.330 nan 8.150 nan 0.000 0.445 263 A N -0.315 122.326 122.820 -0.297 0.000 2.042 263 A HA 0.042 4.369 4.320 0.013 0.000 0.222 263 A C 2.412 179.966 177.584 -0.051 0.000 1.167 263 A CA 2.408 54.304 52.037 -0.235 0.000 0.649 263 A CB -0.978 17.927 19.000 -0.157 0.000 0.809 263 A HN 1.164 nan 8.150 nan 0.000 0.457 264 A N -0.601 122.172 122.820 -0.077 0.000 1.898 264 A HA 0.004 4.332 4.320 0.013 0.000 0.216 264 A C 2.117 179.745 177.584 0.073 0.000 1.181 264 A CA 1.434 53.466 52.037 -0.008 0.000 0.620 264 A CB -0.472 18.477 19.000 -0.085 0.000 0.819 264 A HN 0.487 nan 8.150 nan 0.000 0.442 265 L N -1.088 120.181 121.223 0.077 0.000 2.017 265 L HA -0.120 4.228 4.340 0.013 0.000 0.208 265 L C 2.162 179.207 176.870 0.292 0.000 1.073 265 L CA 2.123 57.073 54.840 0.183 0.000 0.745 265 L CB -1.178 41.034 42.059 0.254 0.000 0.894 265 L HN 0.408 nan 8.230 nan 0.000 0.432 266 F N 0.338 120.313 119.950 0.042 0.000 2.408 266 F HA -0.081 4.454 4.527 0.013 0.000 0.300 266 F C 2.535 178.400 175.800 0.108 0.000 1.090 266 F CA 0.741 58.790 58.000 0.082 0.000 1.427 266 F CB -1.220 37.837 39.000 0.095 0.000 1.070 266 F HN 0.156 nan 8.300 nan 0.000 0.549 267 A N 0.139 123.139 122.820 0.300 0.000 1.872 267 A HA -0.132 4.196 4.320 0.013 0.000 0.214 267 A C 2.127 179.884 177.584 0.289 0.000 1.187 267 A CA 1.427 53.620 52.037 0.259 0.000 0.614 267 A CB -0.599 18.534 19.000 0.221 0.000 0.826 267 A HN 0.270 nan 8.150 nan 0.000 0.442 268 N N -0.187 118.661 118.700 0.248 0.000 2.512 268 N HA 0.036 4.784 4.740 0.013 0.000 0.183 268 N C 1.465 177.138 175.510 0.270 0.000 1.073 268 N CA 0.729 53.941 53.050 0.271 0.000 0.911 268 N CB -0.107 38.446 38.487 0.110 0.000 0.964 268 N HN 0.566 nan 8.380 nan 0.000 0.447 269 I N 0.844 121.542 120.570 0.213 0.000 2.270 269 I HA -0.160 4.018 4.170 0.013 0.000 0.239 269 I C 2.110 178.406 176.117 0.299 0.000 1.080 269 I CA 0.559 61.980 61.300 0.201 0.000 1.383 269 I CB -0.152 37.891 38.000 0.071 0.000 1.097 269 I HN -0.057 nan 8.210 nan 0.000 0.420 270 Q N 0.485 120.453 119.800 0.279 0.000 2.152 270 Q HA -0.240 4.108 4.340 0.013 0.000 0.206 270 Q C 2.178 178.377 176.000 0.331 0.000 0.985 270 Q CA 1.639 57.642 55.803 0.334 0.000 0.863 270 Q CB -0.680 28.197 28.738 0.232 0.000 0.904 270 Q HN 0.387 nan 8.270 nan 0.000 0.422 271 L N -1.130 120.296 121.223 0.338 0.000 2.044 271 L HA -0.058 4.290 4.340 0.013 0.000 0.205 271 L C 1.745 178.761 176.870 0.244 0.000 1.075 271 L CA 1.543 56.572 54.840 0.314 0.000 0.747 271 L CB -0.665 41.653 42.059 0.432 0.000 0.903 271 L HN 0.155 nan 8.230 nan 0.000 0.435 272 W N -0.102 121.271 121.300 0.123 0.000 2.595 272 W HA 0.099 4.768 4.660 0.014 0.000 0.257 272 W C 2.310 178.873 176.519 0.072 0.000 1.267 272 W CA 1.188 58.590 57.345 0.096 0.000 1.300 272 W CB -0.624 28.901 29.460 0.109 0.000 1.120 272 W HN 0.279 nan 8.180 nan 0.000 0.618 273 G N -0.580 108.386 108.800 0.278 0.000 2.408 273 G HA2 -0.148 3.820 3.960 0.013 0.000 0.213 273 G HA3 -0.148 3.820 3.960 0.013 0.000 0.213 273 G C 1.394 176.143 174.900 -0.251 0.000 1.177 273 G CA 0.576 45.830 45.100 0.256 0.000 0.802 273 G HN 0.123 nan 8.290 nan 0.000 0.533 274 L N 1.367 122.026 121.223 -0.939 0.000 2.093 274 L HA 0.120 4.468 4.340 0.013 0.000 0.208 274 L C 2.841 179.533 176.870 -0.297 0.000 1.085 274 L CA 2.210 56.351 54.840 -1.166 0.000 0.755 274 L CB -1.052 40.488 42.059 -0.865 0.000 0.904 274 L HN 0.274 nan 8.230 nan 0.000 0.435 275 A N 0.197 122.902 122.820 -0.192 0.000 1.845 275 A HA -0.140 4.188 4.320 0.013 0.000 0.215 275 A C 1.842 179.365 177.584 -0.101 0.000 1.195 275 A CA 1.045 52.991 52.037 -0.151 0.000 0.616 275 A CB -0.807 18.051 19.000 -0.237 0.000 0.832 275 A HN 0.428 nan 8.150 nan 0.000 0.443 276 L N -0.427 120.758 121.223 -0.063 0.000 2.919 276 L HA 0.093 4.441 4.340 0.013 0.000 0.242 276 L C 0.945 177.879 176.870 0.106 0.000 1.366 276 L CA 0.158 55.003 54.840 0.008 0.000 1.212 276 L CB -0.478 41.619 42.059 0.064 0.000 1.604 276 L HN 0.727 nan 8.230 nan 0.000 0.433 277 Y N 0.801 121.060 120.300 -0.067 0.000 3.116 277 Y HA 0.098 4.656 4.550 0.013 0.000 0.220 277 Y C 1.857 177.752 175.900 -0.009 0.000 0.965 277 Y CA -0.111 57.980 58.100 -0.015 0.000 1.476 277 Y CB 0.273 38.697 38.460 -0.060 0.000 1.493 277 Y HN 0.180 nan 8.280 nan 0.000 0.423 278 R N 1.703 122.150 120.500 -0.089 0.000 2.823 278 R HA 0.222 4.570 4.340 0.013 0.000 0.250 278 R C 0.138 176.372 176.300 -0.111 0.000 1.332 278 R CA 0.617 56.611 56.100 -0.177 0.000 1.259 278 R CB -0.399 29.899 30.300 -0.004 0.000 1.225 278 R HN 0.534 nan 8.270 nan 0.000 0.545 279 M N -0.343 119.196 119.600 -0.101 0.000 4.935 279 M HA 0.227 4.714 4.480 0.013 0.000 0.606 279 M C -0.769 175.497 176.300 -0.057 0.000 2.179 279 M CA -0.038 55.218 55.300 -0.073 0.000 0.481 279 M CB 1.097 33.655 32.600 -0.071 0.000 1.473 279 M HN 0.424 nan 8.290 nan 0.000 0.645 280 G N 0.988 109.750 108.800 -0.064 0.000 2.491 280 G HA2 0.235 4.203 3.960 0.013 0.000 0.183 280 G HA3 0.235 4.203 3.960 0.013 0.000 0.183 280 G C -1.808 173.080 174.900 -0.019 0.000 1.221 280 G CA -0.773 44.310 45.100 -0.029 0.000 0.996 280 G HN 0.117 nan 8.290 nan 0.000 0.474 281 I N 1.889 122.474 120.570 0.024 0.000 2.437 281 I HA 0.453 4.631 4.170 0.013 0.000 0.298 281 I C -2.103 174.074 176.117 0.099 0.000 0.984 281 I CA -2.413 58.918 61.300 0.052 0.000 1.214 281 I CB 1.885 39.916 38.000 0.052 0.000 1.365 281 I HN 0.095 nan 8.210 nan 0.000 0.469 282 P HA 0.195 nan 4.420 nan 0.000 0.235 282 P C 0.919 178.248 177.300 0.049 0.000 1.720 282 P CA 0.379 63.572 63.100 0.155 0.000 1.003 282 P CB -0.190 31.589 31.700 0.132 0.000 1.968 283 I N -0.554 120.070 120.570 0.090 0.000 2.127 283 I HA -0.270 3.908 4.170 0.013 0.000 0.241 283 I C 1.947 178.094 176.117 0.051 0.000 1.075 283 I CA 1.676 63.019 61.300 0.072 0.000 1.334 283 I CB -0.357 37.706 38.000 0.104 0.000 1.040 283 I HN 0.171 nan 8.210 nan 0.000 0.405 284 L N -0.553 120.725 121.223 0.092 0.000 2.145 284 L HA 0.270 4.618 4.340 0.013 0.000 0.201 284 L C 1.038 177.899 176.870 -0.015 0.000 1.075 284 L CA 0.514 55.400 54.840 0.076 0.000 0.773 284 L CB -0.433 41.728 42.059 0.169 0.000 0.936 284 L HN 0.363 nan 8.230 nan 0.000 0.451 285 G N -2.152 106.638 108.800 -0.016 0.000 2.466 285 G HA2 0.287 4.255 3.960 0.013 0.000 0.291 285 G HA3 0.287 4.255 3.960 0.013 0.000 0.291 285 G C -1.658 173.095 174.900 -0.246 0.000 1.460 285 G CA -0.728 44.224 45.100 -0.246 0.000 0.791 285 G HN -0.020 nan 8.290 nan 0.000 0.505 286 H N 1.267 120.263 119.070 -0.124 0.000 2.705 286 H HA 0.374 4.938 4.556 0.013 0.000 0.291 286 H C 0.030 175.129 175.328 -0.382 0.000 1.085 286 H CA -0.109 55.881 56.048 -0.097 0.000 1.357 286 H CB 0.910 30.670 29.762 -0.004 0.000 1.419 286 H HN 0.462 nan 8.280 nan 0.000 0.462 287 Y N 1.760 121.640 120.300 -0.701 0.000 2.433 287 Y HA -0.063 4.495 4.550 0.013 0.000 0.250 287 Y C 0.758 176.521 175.900 -0.227 0.000 1.027 287 Y CA 0.186 57.997 58.100 -0.481 0.000 1.040 287 Y CB 0.052 38.141 38.460 -0.618 0.000 1.033 287 Y HN 0.582 nan 8.280 nan 0.000 0.469 288 E N -0.884 119.343 120.200 0.044 0.000 7.387 288 E HA -0.056 4.301 4.350 0.013 0.000 0.318 288 E C 0.312 176.956 176.600 0.072 0.000 0.824 288 E CA 0.415 56.892 56.400 0.129 0.000 1.347 288 E CB -1.452 28.314 29.700 0.109 0.000 0.927 288 E HN 0.891 nan 8.360 nan 0.000 0.269 289 G N 0.796 109.650 108.800 0.091 0.000 2.163 289 G HA2 0.038 4.006 3.960 0.013 0.000 0.213 289 G HA3 0.038 4.006 3.960 0.013 0.000 0.213 289 G C 0.829 175.714 174.900 -0.026 0.000 0.991 289 G CA 0.640 45.757 45.100 0.028 0.000 0.653 289 G HN 1.756 nan 8.290 nan 0.000 0.518 290 G N -0.003 108.820 108.800 0.038 0.000 3.349 290 G HA2 -0.045 3.923 3.960 0.013 0.000 0.202 290 G HA3 -0.045 3.923 3.960 0.013 0.000 0.202 290 G C 0.720 175.671 174.900 0.084 0.000 1.588 290 G CA 0.814 45.874 45.100 -0.066 0.000 1.198 290 G HN 1.529 nan 8.290 nan 0.000 0.588 291 R N 0.994 121.503 120.500 0.015 0.000 2.523 291 R HA 0.837 5.185 4.340 0.013 0.000 0.229 291 R C 0.294 176.637 176.300 0.071 0.000 1.265 291 R CA 0.031 56.187 56.100 0.093 0.000 1.081 291 R CB 0.530 30.787 30.300 -0.071 0.000 1.540 291 R HN 1.131 nan 8.270 nan 0.000 0.560 292 A N 0.280 122.980 122.820 -0.200 0.000 2.301 292 A HA 0.460 4.788 4.320 0.013 0.000 0.312 292 A C 0.207 177.680 177.584 -0.185 0.000 1.182 292 A CA -0.881 50.781 52.037 -0.625 0.000 0.826 292 A CB 1.296 19.596 19.000 -1.167 0.000 1.134 292 A HN 0.483 nan 8.150 nan 0.000 0.501 293 V N 1.548 121.348 119.914 -0.191 0.000 3.276 293 V HA 0.252 4.380 4.120 0.013 0.000 0.319 293 V C -0.232 175.594 176.094 -0.447 0.000 1.427 293 V CA 0.689 62.892 62.300 -0.162 0.000 1.102 293 V CB -0.833 30.895 31.823 -0.159 0.000 1.020 293 V HN 0.969 nan 8.190 nan 0.000 0.456 294 D N -1.327 118.877 120.400 -0.325 0.000 2.728 294 D HA 0.528 5.176 4.640 0.013 0.000 0.249 294 D C -0.162 175.979 176.300 -0.265 0.000 1.225 294 D CA 0.912 54.703 54.000 -0.349 0.000 0.748 294 D CB 1.830 42.525 40.800 -0.175 0.000 1.326 294 D HN 0.420 nan 8.370 nan 0.000 0.426 295 G N 0.689 109.318 108.800 -0.285 0.000 2.685 295 G HA2 -0.200 3.767 3.960 0.013 0.000 0.387 295 G HA3 -0.200 3.767 3.960 0.013 0.000 0.387 295 G C 1.030 175.825 174.900 -0.175 0.000 1.324 295 G CA -0.260 44.700 45.100 -0.233 0.000 0.878 295 G HN 0.645 nan 8.290 nan 0.000 0.527 296 I N 0.906 121.424 120.570 -0.086 0.000 2.151 296 I HA -0.272 3.906 4.170 0.013 0.000 0.243 296 I C 3.309 179.432 176.117 0.012 0.000 1.080 296 I CA 2.513 63.812 61.300 -0.002 0.000 1.339 296 I CB -0.780 37.222 38.000 0.004 0.000 1.039 296 I HN 0.855 nan 8.210 nan 0.000 0.409 297 A N 0.423 123.224 122.820 -0.031 0.000 1.869 297 A HA -0.338 3.990 4.320 0.013 0.000 0.218 297 A C 2.271 179.834 177.584 -0.036 0.000 1.203 297 A CA 2.211 54.223 52.037 -0.041 0.000 0.638 297 A CB -1.339 17.549 19.000 -0.187 0.000 0.831 297 A HN 0.521 nan 8.150 nan 0.000 0.450 298 Y N -0.858 119.315 120.300 -0.212 0.000 2.030 298 Y HA -0.320 4.238 4.550 0.013 0.000 0.274 298 Y C 2.285 178.265 175.900 0.134 0.000 1.153 298 Y CA 2.114 60.114 58.100 -0.167 0.000 1.115 298 Y CB -0.806 37.460 38.460 -0.323 0.000 0.969 298 Y HN 0.450 nan 8.280 nan 0.000 0.488 299 Y N -0.412 119.961 120.300 0.120 0.000 2.556 299 Y HA -0.146 4.412 4.550 0.014 0.000 0.290 299 Y C 0.920 176.935 175.900 0.191 0.000 1.149 299 Y CA 0.075 58.286 58.100 0.186 0.000 1.329 299 Y CB -0.007 38.563 38.460 0.183 0.000 0.975 299 Y HN 0.147 nan 8.280 nan 0.000 0.561 300 L N 0.535 121.923 121.223 0.276 0.000 3.168 300 L HA 0.188 4.536 4.340 0.013 0.000 0.277 300 L C -0.033 177.059 176.870 0.370 0.000 1.308 300 L CA -0.226 54.789 54.840 0.291 0.000 0.976 300 L CB 0.160 42.157 42.059 -0.104 0.000 1.383 300 L HN -0.043 nan 8.230 nan 0.000 0.572 301 S N -1.632 114.207 115.700 0.233 0.000 2.498 301 S HA 0.441 4.919 4.470 0.013 0.000 0.317 301 S C 0.127 174.583 174.600 -0.240 0.000 1.090 301 S CA -0.546 57.673 58.200 0.032 0.000 1.089 301 S CB 1.447 64.588 63.200 -0.099 0.000 0.997 301 S HN 0.147 nan 8.310 nan 0.000 0.470 302 T N 5.370 119.708 114.554 -0.360 0.000 2.867 302 T HA 0.204 4.562 4.350 0.013 0.000 0.297 302 T C -1.681 172.651 174.700 -0.613 0.000 0.989 302 T CA -0.537 61.126 62.100 -0.730 0.000 1.159 302 T CB 0.341 68.891 68.868 -0.531 0.000 0.928 302 T HN 0.500 nan 8.240 nan 0.000 0.538 303 P HA 0.044 nan 4.420 nan 0.000 0.241 303 P C 0.315 177.501 177.300 -0.189 0.000 1.191 303 P CA 0.205 63.114 63.100 -0.318 0.000 0.771 303 P CB -0.098 31.397 31.700 -0.342 0.000 0.929 304 Y N -0.153 120.079 120.300 -0.113 0.000 2.153 304 Y HA 0.402 4.960 4.550 0.013 0.000 0.383 304 Y C 1.686 177.553 175.900 -0.055 0.000 1.281 304 Y CA -0.094 57.967 58.100 -0.066 0.000 1.804 304 Y CB -0.818 37.612 38.460 -0.049 0.000 1.546 304 Y HN 0.060 nan 8.280 nan 0.000 0.694 305 G N -1.330 107.778 108.800 0.513 0.000 3.532 305 G HA2 -0.160 3.808 3.960 0.013 0.000 0.196 305 G HA3 -0.160 3.808 3.960 0.013 0.000 0.196 305 G C 0.167 175.142 174.900 0.125 0.000 2.074 305 G CA 0.191 45.488 45.100 0.328 0.000 1.323 305 G HN 0.665 nan 8.290 nan 0.000 0.439 306 L N 0.897 122.148 121.223 0.046 0.000 2.775 306 L HA 0.563 4.911 4.340 0.013 0.000 0.175 306 L C 1.233 178.074 176.870 -0.048 0.000 1.110 306 L CA 1.313 56.131 54.840 -0.037 0.000 0.862 306 L CB -0.171 41.852 42.059 -0.060 0.000 1.381 306 L HN 0.717 nan 8.230 nan 0.000 0.499 307 S N -0.824 114.855 115.700 -0.035 0.000 2.600 307 S HA 0.678 5.155 4.470 0.013 0.000 0.300 307 S C -0.228 174.358 174.600 -0.024 0.000 1.087 307 S CA -0.483 57.695 58.200 -0.036 0.000 0.965 307 S CB 1.575 64.747 63.200 -0.047 0.000 1.089 307 S HN 0.210 nan 8.310 nan 0.000 0.496 308 S N 0.858 116.544 115.700 -0.024 0.000 2.531 308 S HA 0.447 4.925 4.470 0.013 0.000 0.279 308 S C -0.042 174.515 174.600 -0.073 0.000 1.305 308 S CA -0.786 57.391 58.200 -0.039 0.000 1.058 308 S CB 0.228 63.418 63.200 -0.017 0.000 0.899 308 S HN 0.797 nan 8.310 nan 0.000 0.493 309 V N 4.745 124.591 119.914 -0.114 0.000 2.334 309 V HA 0.243 4.371 4.120 0.013 0.000 0.267 309 V C 0.962 176.981 176.094 -0.124 0.000 1.040 309 V CA -0.482 61.759 62.300 -0.099 0.000 0.866 309 V CB -0.067 31.707 31.823 -0.082 0.000 1.019 309 V HN 0.982 nan 8.190 nan 0.000 0.468 310 I N 2.910 123.430 120.570 -0.083 0.000 2.852 310 I HA -0.057 4.121 4.170 0.013 0.000 0.264 310 I C 2.056 178.144 176.117 -0.047 0.000 1.179 310 I CA 0.740 61.995 61.300 -0.076 0.000 1.480 310 I CB -0.024 37.947 38.000 -0.048 0.000 1.111 310 I HN 0.743 nan 8.210 nan 0.000 0.441 311 S N 0.641 116.323 115.700 -0.031 0.000 3.269 311 S HA -0.069 4.409 4.470 0.013 0.000 0.252 311 S C 0.122 174.731 174.600 0.014 0.000 1.087 311 S CA 0.345 58.539 58.200 -0.010 0.000 1.242 311 S CB -0.703 62.492 63.200 -0.010 0.000 1.044 311 S HN 0.409 nan 8.310 nan 0.000 0.482 312 D N -0.332 120.079 120.400 0.018 0.000 4.407 312 D HA 0.098 4.746 4.640 0.013 0.000 0.224 312 D C -2.431 173.899 176.300 0.051 0.000 1.474 312 D CA -0.520 53.521 54.000 0.070 0.000 0.954 312 D CB 0.236 41.124 40.800 0.147 0.000 1.323 312 D HN 0.116 nan 8.370 nan 0.000 0.911 313 P HA -0.240 nan 4.420 nan 0.000 0.219 313 P C 1.811 179.110 177.300 -0.002 0.000 1.161 313 P CA 1.452 64.544 63.100 -0.014 0.000 0.909 313 P CB 0.124 31.822 31.700 -0.002 0.000 0.793 314 I N -2.397 118.187 120.570 0.024 0.000 2.118 314 I HA -0.288 3.890 4.170 0.013 0.000 0.241 314 I C 2.384 178.492 176.117 -0.014 0.000 1.070 314 I CA 1.915 63.216 61.300 0.001 0.000 1.327 314 I CB -2.194 35.812 38.000 0.011 0.000 1.034 314 I HN -0.012 nan 8.210 nan 0.000 0.405 315 H N 1.518 120.552 119.070 -0.060 0.000 2.289 315 H HA -0.207 4.357 4.556 0.013 0.000 0.294 315 H C 2.132 177.419 175.328 -0.068 0.000 1.095 315 H CA 2.028 58.039 56.048 -0.062 0.000 1.256 315 H CB -0.756 29.015 29.762 0.016 0.000 1.359 315 H HN 0.407 nan 8.280 nan 0.000 0.487 316 A N 0.488 123.204 122.820 -0.172 0.000 1.837 316 A HA -0.206 4.122 4.320 0.013 0.000 0.216 316 A C 2.621 180.238 177.584 0.055 0.000 1.210 316 A CA 2.231 54.132 52.037 -0.226 0.000 0.632 316 A CB -1.257 17.532 19.000 -0.352 0.000 0.843 316 A HN 0.422 nan 8.150 nan 0.000 0.448 317 I N -0.168 120.430 120.570 0.048 0.000 2.103 317 I HA -0.336 3.842 4.170 0.013 0.000 0.241 317 I C 2.469 178.621 176.117 0.057 0.000 1.036 317 I CA 2.040 63.385 61.300 0.075 0.000 1.300 317 I CB -0.862 37.153 38.000 0.024 0.000 1.010 317 I HN 0.218 nan 8.210 nan 0.000 0.406 318 V N -0.284 119.620 119.914 -0.016 0.000 2.231 318 V HA -0.388 3.740 4.120 0.013 0.000 0.248 318 V C 2.205 178.330 176.094 0.052 0.000 1.054 318 V CA 2.496 64.772 62.300 -0.040 0.000 1.015 318 V CB -1.231 30.470 31.823 -0.204 0.000 0.638 318 V HN 0.458 nan 8.190 nan 0.000 0.444 319 Y N 0.415 120.707 120.300 -0.014 0.000 1.977 319 Y HA -0.428 4.130 4.550 0.014 0.000 0.264 319 Y C 2.725 178.697 175.900 0.119 0.000 1.167 319 Y CA 2.693 60.836 58.100 0.071 0.000 1.102 319 Y CB -0.568 37.878 38.460 -0.024 0.000 0.948 319 Y HN 0.209 nan 8.280 nan 0.000 0.489 320 M N 0.048 119.749 119.600 0.168 0.000 2.151 320 M HA -0.332 4.156 4.480 0.013 0.000 0.256 320 M C 2.054 178.333 176.300 -0.036 0.000 1.072 320 M CA 2.987 58.325 55.300 0.064 0.000 1.090 320 M CB -0.576 32.158 32.600 0.224 0.000 1.294 320 M HN 0.472 nan 8.290 nan 0.000 0.415 321 I N 0.036 120.611 120.570 0.008 0.000 2.226 321 I HA -0.260 3.918 4.170 0.013 0.000 0.245 321 I C 2.671 178.779 176.117 -0.014 0.000 1.100 321 I CA 1.179 62.475 61.300 -0.006 0.000 1.374 321 I CB -1.092 36.909 38.000 0.003 0.000 1.057 321 I HN 0.480 nan 8.210 nan 0.000 0.413 322 A N 0.861 123.674 122.820 -0.012 0.000 1.865 322 A HA -0.288 4.040 4.320 0.013 0.000 0.217 322 A C 2.331 179.976 177.584 0.102 0.000 1.191 322 A CA 2.280 54.343 52.037 0.044 0.000 0.623 322 A CB -0.670 18.374 19.000 0.073 0.000 0.826 322 A HN 0.384 nan 8.150 nan 0.000 0.444 323 M N 0.155 119.694 119.600 -0.102 0.000 2.065 323 M HA -0.109 4.379 4.480 0.013 0.000 0.259 323 M C 1.810 178.039 176.300 -0.118 0.000 1.071 323 M CA 1.581 56.721 55.300 -0.267 0.000 1.109 323 M CB -0.617 31.587 32.600 -0.660 0.000 1.313 323 M HN 0.367 nan 8.290 nan 0.000 0.408 324 I N 0.951 121.464 120.570 -0.095 0.000 2.091 324 I HA -0.352 3.826 4.170 0.013 0.000 0.240 324 I C 2.558 178.672 176.117 -0.004 0.000 1.046 324 I CA 2.564 63.843 61.300 -0.034 0.000 1.306 324 I CB -1.773 36.218 38.000 -0.015 0.000 1.018 324 I HN 0.578 nan 8.210 nan 0.000 0.404 325 I N -0.716 119.859 120.570 0.008 0.000 2.286 325 I HA -0.237 3.941 4.170 0.013 0.000 0.248 325 I C 2.399 178.533 176.117 0.028 0.000 1.115 325 I CA 1.941 63.252 61.300 0.019 0.000 1.392 325 I CB -1.117 36.894 38.000 0.017 0.000 1.065 325 I HN 0.116 nan 8.210 nan 0.000 0.418 326 T N 0.399 114.996 114.554 0.071 0.000 2.788 326 T HA -0.126 4.231 4.350 0.013 0.000 0.268 326 T C 2.041 176.831 174.700 0.149 0.000 1.044 326 T CA 1.623 63.806 62.100 0.139 0.000 1.139 326 T CB -0.875 68.177 68.868 0.306 0.000 0.867 326 T HN 0.525 nan 8.240 nan 0.000 0.454 327 C N 1.194 120.534 119.300 0.067 0.000 2.473 327 C HA -0.006 4.462 4.460 0.013 0.000 0.279 327 C C 2.869 177.895 174.990 0.060 0.000 1.250 327 C CA 0.026 59.071 59.018 0.045 0.000 1.713 327 C CB -1.317 26.407 27.740 -0.026 0.000 2.066 327 C HN 0.367 nan 8.230 nan 0.000 0.474 328 V N 1.258 121.198 119.914 0.043 0.000 2.250 328 V HA -0.420 3.708 4.120 0.013 0.000 0.253 328 V C 2.384 178.506 176.094 0.047 0.000 1.065 328 V CA 2.656 64.990 62.300 0.056 0.000 1.039 328 V CB -0.841 31.012 31.823 0.049 0.000 0.647 328 V HN 0.622 nan 8.190 nan 0.000 0.446 329 M N -0.599 118.979 119.600 -0.037 0.000 2.605 329 M HA -0.274 4.214 4.480 0.013 0.000 0.269 329 M C 2.135 178.231 176.300 -0.340 0.000 1.064 329 M CA 2.551 57.690 55.300 -0.267 0.000 1.078 329 M CB -0.441 31.844 32.600 -0.525 0.000 1.234 329 M HN 0.291 nan 8.290 nan 0.000 0.483 330 F N 0.284 120.052 119.950 -0.303 0.000 2.287 330 F HA -0.159 4.375 4.527 0.013 0.000 0.301 330 F C 2.342 178.182 175.800 0.067 0.000 1.069 330 F CA 1.352 59.260 58.000 -0.155 0.000 1.372 330 F CB -1.250 37.663 39.000 -0.146 0.000 1.056 330 F HN 0.393 nan 8.300 nan 0.000 0.523 331 G N 0.621 109.544 108.800 0.204 0.000 2.453 331 G HA2 -0.216 3.752 3.960 0.013 0.000 0.215 331 G HA3 -0.216 3.752 3.960 0.013 0.000 0.215 331 G C 1.685 176.782 174.900 0.328 0.000 1.201 331 G CA 1.134 46.371 45.100 0.229 0.000 0.784 331 G HN 0.362 nan 8.290 nan 0.000 0.545 332 I N 0.046 120.790 120.570 0.291 0.000 2.163 332 I HA -0.145 4.033 4.170 0.013 0.000 0.243 332 I C 2.211 178.569 176.117 0.401 0.000 1.085 332 I CA 0.875 62.363 61.300 0.313 0.000 1.347 332 I CB -0.425 37.764 38.000 0.314 0.000 1.044 332 I HN -0.015 nan 8.210 nan 0.000 0.408 333 F N -0.348 119.667 119.950 0.110 0.000 2.722 333 F HA -0.156 4.378 4.527 0.012 0.000 0.298 333 F C 1.943 177.897 175.800 0.256 0.000 1.175 333 F CA 0.476 58.543 58.000 0.112 0.000 1.462 333 F CB -0.841 38.180 39.000 0.034 0.000 1.111 333 F HN 0.314 nan 8.300 nan 0.000 0.592 334 W N -0.859 120.578 121.300 0.228 0.000 2.996 334 W HA 0.061 4.728 4.660 0.012 0.000 0.270 334 W C 1.237 177.798 176.519 0.070 0.000 1.280 334 W CA 0.474 57.906 57.345 0.145 0.000 1.549 334 W CB 0.424 29.968 29.460 0.139 0.000 1.079 334 W HN -0.241 nan 8.180 nan 0.000 0.629 335 V N 0.691 120.711 119.914 0.177 0.000 2.283 335 V HA -0.223 3.905 4.120 0.013 0.000 0.239 335 V C 1.835 177.896 176.094 -0.055 0.000 1.035 335 V CA 1.987 64.308 62.300 0.034 0.000 1.018 335 V CB -0.938 30.932 31.823 0.080 0.000 0.658 335 V HN -0.139 nan 8.190 nan 0.000 0.459 336 E N -0.089 120.083 120.200 -0.047 0.000 2.187 336 E HA -0.167 4.191 4.350 0.013 0.000 0.199 336 E C 1.222 177.720 176.600 -0.171 0.000 1.004 336 E CA 1.456 57.786 56.400 -0.116 0.000 0.813 336 E CB -0.156 29.447 29.700 -0.162 0.000 0.736 336 E HN 0.578 nan 8.360 nan 0.000 0.468 337 T N -2.284 112.155 114.554 -0.192 0.000 2.949 337 T HA 0.264 4.621 4.350 0.013 0.000 0.287 337 T C 0.884 175.343 174.700 -0.401 0.000 1.034 337 T CA -0.027 61.876 62.100 -0.329 0.000 1.018 337 T CB 1.022 69.660 68.868 -0.382 0.000 1.135 337 T HN 0.128 nan 8.240 nan 0.000 0.532 338 T N 2.141 116.425 114.554 -0.452 0.000 1.843 338 T HA -0.309 4.049 4.350 0.013 0.000 0.104 338 T C 1.339 175.736 174.700 -0.504 0.000 1.817 338 T CA 2.668 64.485 62.100 -0.471 0.000 0.783 338 T CB -1.887 66.628 68.868 -0.590 0.000 0.774 338 T HN 1.798 nan 8.240 nan 0.000 0.404 339 G N 1.196 109.485 108.800 -0.853 0.000 2.561 339 G HA2 -0.200 3.768 3.960 0.013 0.000 0.360 339 G HA3 -0.200 3.768 3.960 0.013 0.000 0.360 339 G C -0.388 174.342 174.900 -0.283 0.000 1.328 339 G CA 0.252 44.962 45.100 -0.651 0.000 0.918 339 G HN 0.994 nan 8.290 nan 0.000 0.542 340 L N 2.023 123.160 121.223 -0.143 0.000 2.433 340 L HA 0.281 4.629 4.340 0.013 0.000 0.284 340 L C 0.604 177.431 176.870 -0.071 0.000 1.120 340 L CA 0.209 55.007 54.840 -0.070 0.000 0.879 340 L CB 0.634 42.685 42.059 -0.014 0.000 1.232 340 L HN 0.607 nan 8.230 nan 0.000 0.454 341 D N 3.817 124.170 120.400 -0.079 0.000 2.443 341 D HA 0.204 4.852 4.640 0.013 0.000 0.221 341 D C -2.173 174.101 176.300 -0.044 0.000 1.097 341 D CA -1.866 52.092 54.000 -0.069 0.000 0.865 341 D CB 1.786 42.533 40.800 -0.089 0.000 1.034 341 D HN 0.166 nan 8.370 nan 0.000 0.511 342 P HA -0.226 nan 4.420 nan 0.000 0.218 342 P C 1.234 178.521 177.300 -0.021 0.000 1.150 342 P CA 1.554 64.643 63.100 -0.019 0.000 0.841 342 P CB 0.252 31.947 31.700 -0.008 0.000 0.784 343 K N -0.705 119.677 120.400 -0.030 0.000 2.020 343 K HA -0.134 4.194 4.320 0.013 0.000 0.212 343 K C 2.209 178.794 176.600 -0.025 0.000 1.050 343 K CA 1.988 58.257 56.287 -0.030 0.000 0.929 343 K CB -0.701 31.775 32.500 -0.039 0.000 0.714 343 K HN 0.145 nan 8.250 nan 0.000 0.443 344 S N 1.152 116.837 115.700 -0.026 0.000 2.335 344 S HA -0.077 4.401 4.470 0.013 0.000 0.217 344 S C 1.964 176.558 174.600 -0.009 0.000 1.032 344 S CA 1.172 59.361 58.200 -0.018 0.000 0.985 344 S CB -0.213 62.974 63.200 -0.021 0.000 0.896 344 S HN 0.197 nan 8.310 nan 0.000 0.445 345 M N 1.612 121.206 119.600 -0.010 0.000 2.324 345 M HA -0.257 4.230 4.480 0.013 0.000 0.255 345 M C 2.031 178.330 176.300 -0.003 0.000 1.088 345 M CA 1.179 56.477 55.300 -0.004 0.000 1.048 345 M CB -0.698 31.894 32.600 -0.014 0.000 1.383 345 M HN 0.430 nan 8.290 nan 0.000 0.418 346 A N 0.621 123.437 122.820 -0.007 0.000 1.844 346 A HA -0.262 4.066 4.320 0.013 0.000 0.214 346 A C 2.058 179.641 177.584 -0.001 0.000 1.217 346 A CA 2.219 54.252 52.037 -0.006 0.000 0.644 346 A CB -0.841 18.152 19.000 -0.012 0.000 0.850 346 A HN 0.461 nan 8.150 nan 0.000 0.456 347 K N -0.718 119.681 120.400 -0.002 0.000 2.211 347 K HA -0.096 4.232 4.320 0.013 0.000 0.203 347 K C 2.268 178.873 176.600 0.009 0.000 1.050 347 K CA 1.027 57.315 56.287 0.001 0.000 0.945 347 K CB -0.130 32.369 32.500 -0.002 0.000 0.732 347 K HN 0.428 nan 8.250 nan 0.000 0.451 348 R N 0.394 120.901 120.500 0.011 0.000 2.103 348 R HA -0.100 4.248 4.340 0.013 0.000 0.242 348 R C 2.114 178.433 176.300 0.031 0.000 1.142 348 R CA 1.778 57.891 56.100 0.022 0.000 0.960 348 R CB -0.184 30.132 30.300 0.028 0.000 0.858 348 R HN 0.291 nan 8.270 nan 0.000 0.439 349 I N -1.051 119.537 120.570 0.029 0.000 2.876 349 I HA -0.007 4.170 4.170 0.013 0.000 0.264 349 I C 2.232 178.365 176.117 0.026 0.000 1.204 349 I CA 0.770 62.091 61.300 0.035 0.000 1.485 349 I CB -0.397 37.619 38.000 0.025 0.000 1.103 349 I HN 0.265 nan 8.210 nan 0.000 0.446 350 G N 1.551 110.361 108.800 0.017 0.000 2.396 350 G HA2 -0.220 3.748 3.960 0.013 0.000 0.214 350 G HA3 -0.220 3.748 3.960 0.013 0.000 0.214 350 G C 1.843 176.753 174.900 0.017 0.000 1.166 350 G CA 0.930 46.039 45.100 0.014 0.000 0.793 350 G HN 0.475 nan 8.290 nan 0.000 0.533 351 S N 1.108 116.817 115.700 0.015 0.000 2.372 351 S HA -0.156 4.322 4.470 0.013 0.000 0.227 351 S C 2.276 176.887 174.600 0.018 0.000 1.044 351 S CA 1.540 59.748 58.200 0.014 0.000 1.050 351 S CB -0.575 62.632 63.200 0.012 0.000 0.901 351 S HN 0.238 nan 8.310 nan 0.000 0.447 352 L N 1.355 122.592 121.223 0.024 0.000 2.395 352 L HA 0.224 4.571 4.340 0.013 0.000 0.218 352 L C 1.772 178.663 176.870 0.034 0.000 1.130 352 L CA 0.437 55.294 54.840 0.028 0.000 0.826 352 L CB -0.978 41.101 42.059 0.034 0.000 0.941 352 L HN 0.661 nan 8.230 nan 0.000 0.451 353 G N 0.687 109.506 108.800 0.032 0.000 2.298 353 G HA2 -0.312 3.656 3.960 0.013 0.000 0.287 353 G HA3 -0.312 3.656 3.960 0.013 0.000 0.287 353 G C 0.227 175.150 174.900 0.039 0.000 1.075 353 G CA -0.002 45.120 45.100 0.036 0.000 0.960 353 G HN 0.273 nan 8.290 nan 0.000 0.502 354 M N 1.016 120.635 119.600 0.032 0.000 2.986 354 M HA 0.488 4.976 4.480 0.013 0.000 0.241 354 M C 0.862 177.169 176.300 0.013 0.000 1.191 354 M CA -0.149 55.164 55.300 0.022 0.000 1.143 354 M CB 0.831 33.455 32.600 0.040 0.000 1.242 354 M HN 0.527 nan 8.290 nan 0.000 0.543 355 A N 2.519 125.343 122.820 0.006 0.000 2.425 355 A HA 0.414 4.742 4.320 0.013 0.000 0.242 355 A C 0.743 178.332 177.584 0.008 0.000 1.077 355 A CA -0.522 51.523 52.037 0.014 0.000 0.781 355 A CB 0.336 19.356 19.000 0.033 0.000 1.020 355 A HN 0.642 nan 8.150 nan 0.000 0.494 356 I N 0.269 120.853 120.570 0.023 0.000 3.613 356 I HA -0.108 4.070 4.170 0.013 0.000 0.261 356 I C 1.611 177.741 176.117 0.021 0.000 1.336 356 I CA 0.577 61.893 61.300 0.027 0.000 1.258 356 I CB -0.343 37.693 38.000 0.059 0.000 1.378 356 I HN 0.911 nan 8.210 nan 0.000 0.658 357 K N 1.780 122.190 120.400 0.016 0.000 2.228 357 K HA 0.005 4.332 4.320 0.013 0.000 0.202 357 K C 1.679 178.287 176.600 0.012 0.000 1.051 357 K CA 1.269 57.552 56.287 -0.007 0.000 0.960 357 K CB -0.630 31.866 32.500 -0.006 0.000 0.743 357 K HN 0.759 nan 8.250 nan 0.000 0.458 358 G N -0.099 108.736 108.800 0.058 0.000 2.736 358 G HA2 -0.053 3.915 3.960 0.013 0.000 0.214 358 G HA3 -0.053 3.915 3.960 0.013 0.000 0.214 358 G C 0.206 175.207 174.900 0.168 0.000 1.327 358 G CA 0.826 45.978 45.100 0.087 0.000 0.818 358 G HN 0.358 nan 8.290 nan 0.000 0.611 359 F N -2.679 117.261 119.950 -0.016 0.000 2.878 359 F HA 0.421 4.944 4.527 -0.008 0.000 0.322 359 F C -1.065 174.723 175.800 -0.019 0.000 1.154 359 F CA -1.402 56.587 58.000 -0.017 0.000 0.896 359 F CB 0.992 39.986 39.000 -0.008 0.000 1.313 359 F HN 0.115 nan 8.300 nan 0.000 0.451 360 R N 2.610 123.000 120.500 -0.184 0.000 2.208 360 R HA -0.086 4.262 4.340 0.013 0.000 0.356 360 R C -1.372 174.867 176.300 -0.101 0.000 1.020 360 R CA 0.068 55.992 56.100 -0.294 0.000 0.600 360 R CB -1.501 28.695 30.300 -0.173 0.000 1.967 360 R HN 0.696 nan 8.270 nan 0.000 0.450 361 K N 0.549 120.901 120.400 -0.080 0.000 3.165 361 K HA 0.212 4.540 4.320 0.013 0.000 0.270 361 K C 0.077 176.662 176.600 -0.025 0.000 1.111 361 K CA 0.022 56.307 56.287 -0.004 0.000 1.216 361 K CB 0.524 33.059 32.500 0.058 0.000 1.229 361 K HN 0.206 nan 8.250 nan 0.000 0.435 362 S N 0.401 116.071 115.700 -0.049 0.000 2.607 362 S HA 0.172 4.650 4.470 0.013 0.000 0.303 362 S C 0.700 175.284 174.600 -0.028 0.000 1.086 362 S CA -0.777 57.399 58.200 -0.041 0.000 0.995 362 S CB 2.116 65.281 63.200 -0.060 0.000 1.084 362 S HN 0.202 nan 8.310 nan 0.000 0.507 363 E N 1.834 122.020 120.200 -0.023 0.000 1.996 363 E HA -0.083 4.275 4.350 0.013 0.000 0.197 363 E C 1.541 178.130 176.600 -0.019 0.000 1.002 363 E CA 1.527 57.916 56.400 -0.018 0.000 0.840 363 E CB -0.078 29.611 29.700 -0.019 0.000 0.786 363 E HN 0.529 nan 8.360 nan 0.000 0.469 364 K N 0.155 120.538 120.400 -0.028 0.000 2.228 364 K HA -0.242 4.086 4.320 0.013 0.000 0.205 364 K C 1.962 178.556 176.600 -0.010 0.000 1.045 364 K CA 1.026 57.293 56.287 -0.034 0.000 0.931 364 K CB -0.254 32.214 32.500 -0.054 0.000 0.727 364 K HN 0.157 nan 8.250 nan 0.000 0.458 365 A N 1.710 124.520 122.820 -0.016 0.000 1.824 365 A HA -0.171 4.157 4.320 0.013 0.000 0.215 365 A C 2.146 179.733 177.584 0.005 0.000 1.209 365 A CA 1.529 53.560 52.037 -0.010 0.000 0.614 365 A CB -0.705 18.261 19.000 -0.055 0.000 0.852 365 A HN 0.186 nan 8.150 nan 0.000 0.447 366 I N -0.294 120.270 120.570 -0.009 0.000 2.286 366 I HA -0.250 3.928 4.170 0.013 0.000 0.248 366 I C 2.471 178.592 176.117 0.005 0.000 1.115 366 I CA 1.673 62.969 61.300 -0.007 0.000 1.392 366 I CB -0.486 37.512 38.000 -0.005 0.000 1.065 366 I HN 0.601 nan 8.210 nan 0.000 0.418 367 E N 0.695 120.902 120.200 0.013 0.000 2.147 367 E HA -0.332 4.026 4.350 0.013 0.000 0.199 367 E C 2.131 178.768 176.600 0.061 0.000 1.005 367 E CA 1.696 58.107 56.400 0.018 0.000 0.810 367 E CB -0.148 29.552 29.700 0.000 0.000 0.736 367 E HN 0.669 nan 8.360 nan 0.000 0.460 368 H N -0.690 118.342 119.070 -0.064 0.000 2.294 368 H HA -0.020 4.549 4.556 0.022 0.000 0.306 368 H C 2.401 177.665 175.328 -0.107 0.000 1.065 368 H CA 1.021 57.022 56.048 -0.079 0.000 1.343 368 H CB 0.148 29.860 29.762 -0.082 0.000 1.396 368 H HN -0.011 nan 8.280 nan 0.000 0.506 369 R N 0.685 121.093 120.500 -0.154 0.000 2.170 369 R HA -0.133 4.215 4.340 0.013 0.000 0.242 369 R C 2.318 178.483 176.300 -0.225 0.000 1.145 369 R CA 1.159 57.067 56.100 -0.321 0.000 0.984 369 R CB -0.298 29.862 30.300 -0.234 0.000 0.869 369 R HN 0.368 nan 8.270 nan 0.000 0.455 370 L N -0.037 121.150 121.223 -0.060 0.000 1.993 370 L HA -0.113 4.235 4.340 0.013 0.000 0.206 370 L C 2.494 179.373 176.870 0.014 0.000 1.074 370 L CA 1.536 56.384 54.840 0.013 0.000 0.746 370 L CB -0.563 41.502 42.059 0.010 0.000 0.896 370 L HN 0.198 nan 8.230 nan 0.000 0.435 371 K N 0.155 120.567 120.400 0.019 0.000 2.366 371 K HA -0.254 4.073 4.320 0.013 0.000 0.202 371 K C 2.190 178.801 176.600 0.018 0.000 1.045 371 K CA 1.308 57.614 56.287 0.032 0.000 0.934 371 K CB 0.055 32.593 32.500 0.062 0.000 0.746 371 K HN 0.194 nan 8.250 nan 0.000 0.470 372 R N -0.834 119.636 120.500 -0.049 0.000 2.048 372 R HA -0.099 4.249 4.340 0.013 0.000 0.221 372 R C 1.862 178.151 176.300 -0.019 0.000 1.174 372 R CA 0.935 56.970 56.100 -0.108 0.000 0.971 372 R CB -0.448 29.657 30.300 -0.326 0.000 0.863 372 R HN 0.098 nan 8.270 nan 0.000 0.439 373 Y N 1.771 122.039 120.300 -0.053 0.000 2.193 373 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 373 Y C 2.180 178.071 175.900 -0.016 0.000 1.166 373 Y CA 1.070 59.146 58.100 -0.041 0.000 1.181 373 Y CB -0.603 37.826 38.460 -0.053 0.000 0.976 373 Y HN 0.124 nan 8.280 nan 0.000 0.520 374 I N 0.120 120.785 120.570 0.158 0.000 2.176 374 I HA -0.382 3.796 4.170 0.013 0.000 0.219 374 I C -0.201 175.976 176.117 0.100 0.000 0.989 374 I CA 1.922 63.282 61.300 0.101 0.000 1.312 374 I CB -1.890 36.148 38.000 0.064 0.000 1.024 374 I HN 0.099 nan 8.210 nan 0.000 0.381 375 P HA -0.227 nan 4.420 nan 0.000 0.222 375 P C -1.363 175.996 177.300 0.098 0.000 1.159 375 P CA 2.771 65.923 63.100 0.088 0.000 0.920 375 P CB -1.321 30.419 31.700 0.067 0.000 0.793 376 P HA -0.177 nan 4.420 nan 0.000 0.215 376 P C 1.714 179.075 177.300 0.100 0.000 1.153 376 P CA 1.309 64.462 63.100 0.089 0.000 0.853 376 P CB -0.405 31.346 31.700 0.086 0.000 0.788 377 L N 0.461 121.744 121.223 0.100 0.000 1.933 377 L HA -0.170 4.178 4.340 0.013 0.000 0.220 377 L C 2.349 179.325 176.870 0.177 0.000 1.078 377 L CA 3.055 57.968 54.840 0.122 0.000 0.773 377 L CB -1.880 40.237 42.059 0.097 0.000 0.890 377 L HN -0.050 nan 8.230 nan 0.000 0.434 378 T N -0.928 113.720 114.554 0.157 0.000 2.684 378 T HA -0.283 4.074 4.350 0.013 0.000 0.267 378 T C 1.843 176.640 174.700 0.162 0.000 1.032 378 T CA 1.968 64.169 62.100 0.168 0.000 1.155 378 T CB -0.829 68.140 68.868 0.167 0.000 0.857 378 T HN 0.269 nan 8.240 nan 0.000 0.457 379 V N 0.756 120.758 119.914 0.147 0.000 2.255 379 V HA -0.116 4.012 4.120 0.013 0.000 0.243 379 V C 2.473 178.661 176.094 0.157 0.000 1.038 379 V CA 1.477 63.858 62.300 0.134 0.000 1.008 379 V CB -0.559 31.330 31.823 0.109 0.000 0.645 379 V HN 0.320 nan 8.190 nan 0.000 0.449 380 M N 0.773 120.478 119.600 0.177 0.000 2.352 380 M HA -0.242 4.245 4.480 0.013 0.000 0.260 380 M C 2.574 179.085 176.300 0.350 0.000 1.068 380 M CA 2.476 57.920 55.300 0.239 0.000 1.082 380 M CB -1.511 31.218 32.600 0.216 0.000 1.262 380 M HN 0.541 nan 8.290 nan 0.000 0.444 381 S N 0.042 116.006 115.700 0.440 0.000 2.414 381 S HA -0.270 4.208 4.470 0.013 0.000 0.238 381 S C 2.086 176.727 174.600 0.068 0.000 1.055 381 S CA 3.908 62.196 58.200 0.147 0.000 1.174 381 S CB -1.096 62.158 63.200 0.089 0.000 1.087 381 S HN 0.719 nan 8.310 nan 0.000 0.428 382 S N 3.106 118.854 115.700 0.079 0.000 2.377 382 S HA -0.148 4.329 4.470 0.013 0.000 0.224 382 S C 2.271 176.907 174.600 0.061 0.000 1.042 382 S CA 2.078 60.301 58.200 0.039 0.000 1.086 382 S CB -1.755 61.477 63.200 0.053 0.000 0.995 382 S HN 1.235 nan 8.310 nan 0.000 0.428 383 A N 1.809 124.693 122.820 0.106 0.000 1.909 383 A HA -0.151 4.177 4.320 0.013 0.000 0.221 383 A C 1.985 179.663 177.584 0.157 0.000 1.223 383 A CA 2.227 54.330 52.037 0.109 0.000 0.658 383 A CB -1.463 17.610 19.000 0.121 0.000 0.831 383 A HN 0.685 nan 8.150 nan 0.000 0.462 384 F N 0.542 120.535 119.950 0.072 0.000 1.997 384 F HA -0.158 4.379 4.527 0.016 0.000 0.296 384 F C 2.253 178.085 175.800 0.053 0.000 1.160 384 F CA 1.961 60.028 58.000 0.112 0.000 1.176 384 F CB -1.048 38.004 39.000 0.088 0.000 0.964 384 F HN 0.056 nan 8.300 nan 0.000 0.484 385 V N 1.237 120.991 119.914 -0.267 0.000 2.238 385 V HA -0.433 3.695 4.120 0.013 0.000 0.253 385 V C 2.754 178.632 176.094 -0.359 0.000 1.050 385 V CA 2.594 64.654 62.300 -0.400 0.000 1.045 385 V CB -1.839 29.873 31.823 -0.185 0.000 0.670 385 V HN 0.687 nan 8.190 nan 0.000 0.469 386 G N -1.032 107.646 108.800 -0.204 0.000 2.663 386 G HA2 -0.411 3.557 3.960 0.013 0.000 0.222 386 G HA3 -0.411 3.557 3.960 0.013 0.000 0.222 386 G C 1.426 176.208 174.900 -0.196 0.000 1.146 386 G CA 1.671 46.658 45.100 -0.189 0.000 0.764 386 G HN 0.531 nan 8.290 nan 0.000 0.608 387 F N 1.397 121.170 119.950 -0.296 0.000 2.026 387 F HA -0.048 4.487 4.527 0.013 0.000 0.296 387 F C 2.391 177.958 175.800 -0.389 0.000 1.133 387 F CA 1.637 59.459 58.000 -0.298 0.000 1.188 387 F CB -1.044 37.821 39.000 -0.225 0.000 0.968 387 F HN 0.149 nan 8.300 nan 0.000 0.476 388 L N 1.169 121.835 121.223 -0.929 0.000 1.965 388 L HA -0.247 4.101 4.340 0.013 0.000 0.226 388 L C 2.589 179.052 176.870 -0.678 0.000 1.083 388 L CA 2.985 57.236 54.840 -0.982 0.000 0.790 388 L CB -1.537 39.965 42.059 -0.928 0.000 0.898 388 L HN 0.325 nan 8.230 nan 0.000 0.439 389 A N -1.493 121.035 122.820 -0.485 0.000 1.870 389 A HA -0.364 3.964 4.320 0.013 0.000 0.219 389 A C 2.282 179.673 177.584 -0.322 0.000 1.224 389 A CA 3.320 55.158 52.037 -0.331 0.000 0.650 389 A CB -1.654 17.194 19.000 -0.254 0.000 0.836 389 A HN 0.623 nan 8.150 nan 0.000 0.454 390 T N -0.239 114.122 114.554 -0.321 0.000 2.592 390 T HA -0.242 4.115 4.350 0.013 0.000 0.267 390 T C 1.823 176.132 174.700 -0.652 0.000 1.060 390 T CA 1.810 63.742 62.100 -0.281 0.000 1.167 390 T CB -0.497 68.231 68.868 -0.232 0.000 0.863 390 T HN 0.434 nan 8.240 nan 0.000 0.431 391 I N 0.756 120.810 120.570 -0.859 0.000 2.163 391 I HA -0.236 3.941 4.170 0.013 0.000 0.243 391 I C 2.553 178.379 176.117 -0.485 0.000 1.085 391 I CA 1.458 62.226 61.300 -0.886 0.000 1.347 391 I CB -0.343 37.128 38.000 -0.881 0.000 1.044 391 I HN 0.260 nan 8.210 nan 0.000 0.408 392 A N 0.019 122.598 122.820 -0.403 0.000 2.131 392 A HA -0.251 4.077 4.320 0.013 0.000 0.220 392 A C 1.867 179.366 177.584 -0.143 0.000 1.158 392 A CA 2.157 54.048 52.037 -0.244 0.000 0.665 392 A CB -1.013 17.843 19.000 -0.239 0.000 0.795 392 A HN 0.673 nan 8.150 nan 0.000 0.460 393 N N -1.588 117.051 118.700 -0.103 0.000 2.402 393 N HA 0.122 4.870 4.740 0.013 0.000 0.174 393 N C 1.380 177.034 175.510 0.240 0.000 1.027 393 N CA 0.437 53.554 53.050 0.112 0.000 0.891 393 N CB -0.156 38.475 38.487 0.240 0.000 1.016 393 N HN 0.560 nan 8.380 nan 0.000 0.439 394 F N 1.125 121.045 119.950 -0.050 0.000 2.095 394 F HA -0.208 4.327 4.527 0.014 0.000 0.298 394 F C 2.453 178.225 175.800 -0.048 0.000 1.104 394 F CA 0.358 58.321 58.000 -0.061 0.000 1.232 394 F CB -0.144 38.819 39.000 -0.062 0.000 0.987 394 F HN 0.063 nan 8.300 nan 0.000 0.475 395 I N 0.740 121.394 120.570 0.141 0.000 2.264 395 I HA -0.020 4.158 4.170 0.013 0.000 0.248 395 I C 1.089 177.214 176.117 0.014 0.000 1.111 395 I CA 1.276 62.600 61.300 0.039 0.000 1.382 395 I CB -1.050 36.936 38.000 -0.023 0.000 1.060 395 I HN 0.145 nan 8.210 nan 0.000 0.418 396 G N 0.564 109.375 108.800 0.019 0.000 3.177 396 G HA2 0.217 4.185 3.960 0.013 0.000 0.682 396 G HA3 0.217 4.185 3.960 0.013 0.000 0.682 396 G C -0.356 174.487 174.900 -0.095 0.000 1.002 396 G CA -0.065 45.027 45.100 -0.012 0.000 0.910 396 G HN 1.157 nan 8.290 nan 0.000 0.538 397 A N 2.507 125.217 122.820 -0.182 0.000 2.566 397 A HA 0.897 5.225 4.320 0.013 0.000 0.292 397 A C -0.055 177.419 177.584 -0.183 0.000 1.112 397 A CA -0.557 51.383 52.037 -0.162 0.000 0.707 397 A CB 1.613 20.534 19.000 -0.133 0.000 1.302 397 A HN 2.076 nan 8.150 nan 0.000 0.409 398 L N 1.126 122.275 121.223 -0.124 0.000 2.506 398 L HA 0.411 4.759 4.340 0.013 0.000 0.281 398 L C 1.593 178.417 176.870 -0.077 0.000 1.228 398 L CA 2.586 57.385 54.840 -0.069 0.000 0.850 398 L CB 0.408 42.439 42.059 -0.046 0.000 1.110 398 L HN 1.887 nan 8.230 nan 0.000 0.496 399 G N 2.061 110.836 108.800 -0.042 0.000 2.347 399 G HA2 -0.073 3.895 3.960 0.013 0.000 0.247 399 G HA3 -0.073 3.895 3.960 0.013 0.000 0.247 399 G C 0.774 175.602 174.900 -0.120 0.000 1.037 399 G CA 0.129 45.204 45.100 -0.040 0.000 0.622 399 G HN 2.098 nan 8.290 nan 0.000 0.521 400 G N -1.266 107.357 108.800 -0.295 0.000 3.152 400 G HA2 0.451 4.419 3.960 0.013 0.000 0.666 400 G HA3 0.451 4.419 3.960 0.013 0.000 0.666 400 G C 1.422 176.068 174.900 -0.423 0.000 1.205 400 G CA 0.637 45.399 45.100 -0.563 0.000 1.178 400 G HN 1.809 nan 8.290 nan 0.000 0.510 401 G N 1.629 110.110 108.800 -0.532 0.000 2.732 401 G HA2 -0.266 3.702 3.960 0.013 0.000 0.222 401 G HA3 -0.266 3.702 3.960 0.013 0.000 0.222 401 G C 2.107 176.897 174.900 -0.183 0.000 1.203 401 G CA 2.932 47.867 45.100 -0.276 0.000 0.780 401 G HN 2.052 nan 8.290 nan 0.000 0.621 402 T N 0.338 114.804 114.554 -0.145 0.000 2.665 402 T HA -0.015 4.343 4.350 0.013 0.000 0.268 402 T C 2.466 177.118 174.700 -0.081 0.000 1.035 402 T CA 2.445 64.487 62.100 -0.097 0.000 1.151 402 T CB -0.899 67.948 68.868 -0.035 0.000 0.862 402 T HN 0.429 nan 8.240 nan 0.000 0.438 403 G N 0.579 109.338 108.800 -0.068 0.000 2.446 403 G HA2 -0.152 3.816 3.960 0.013 0.000 0.217 403 G HA3 -0.152 3.816 3.960 0.013 0.000 0.217 403 G C 1.787 176.669 174.900 -0.031 0.000 1.168 403 G CA 1.084 46.164 45.100 -0.034 0.000 0.771 403 G HN 0.510 nan 8.290 nan 0.000 0.551 404 V N 0.859 120.743 119.914 -0.051 0.000 2.380 404 V HA -0.196 3.932 4.120 0.013 0.000 0.251 404 V C 2.630 178.720 176.094 -0.005 0.000 1.063 404 V CA 1.799 64.091 62.300 -0.013 0.000 1.055 404 V CB -0.496 31.314 31.823 -0.023 0.000 0.657 404 V HN 0.444 nan 8.190 nan 0.000 0.455 405 L N -0.573 120.620 121.223 -0.049 0.000 1.925 405 L HA -0.190 4.158 4.340 0.013 0.000 0.215 405 L C 2.428 179.276 176.870 -0.036 0.000 1.082 405 L CA 1.892 56.694 54.840 -0.062 0.000 0.764 405 L CB -0.400 41.594 42.059 -0.108 0.000 0.887 405 L HN 0.194 nan 8.230 nan 0.000 0.432 406 L N -0.375 120.825 121.223 -0.039 0.000 2.058 406 L HA -0.384 3.964 4.340 0.013 0.000 0.226 406 L C 2.530 179.398 176.870 -0.004 0.000 1.089 406 L CA 2.288 57.116 54.840 -0.020 0.000 0.799 406 L CB -1.524 40.523 42.059 -0.020 0.000 0.900 406 L HN 0.461 nan 8.230 nan 0.000 0.442 407 T N -0.415 114.144 114.554 0.007 0.000 2.624 407 T HA -0.211 4.147 4.350 0.013 0.000 0.268 407 T C 1.962 176.686 174.700 0.039 0.000 1.041 407 T CA 1.796 63.910 62.100 0.024 0.000 1.159 407 T CB -0.370 68.522 68.868 0.039 0.000 0.863 407 T HN 0.107 nan 8.240 nan 0.000 0.434 408 V N 1.249 121.196 119.914 0.054 0.000 2.282 408 V HA -0.215 3.913 4.120 0.013 0.000 0.249 408 V C 2.664 178.778 176.094 0.034 0.000 1.057 408 V CA 2.103 64.445 62.300 0.069 0.000 1.032 408 V CB -0.828 31.013 31.823 0.029 0.000 0.645 408 V HN 0.454 nan 8.190 nan 0.000 0.447 409 S N -0.070 115.627 115.700 -0.005 0.000 2.349 409 S HA -0.125 4.353 4.470 0.013 0.000 0.216 409 S C 1.890 176.443 174.600 -0.078 0.000 1.033 409 S CA 1.795 59.968 58.200 -0.045 0.000 1.021 409 S CB -0.433 62.742 63.200 -0.042 0.000 0.968 409 S HN 0.468 nan 8.310 nan 0.000 0.426 410 I N 1.597 122.127 120.570 -0.067 0.000 2.121 410 I HA -0.276 3.902 4.170 0.013 0.000 0.243 410 I C 2.267 178.360 176.117 -0.040 0.000 1.047 410 I CA 1.318 62.578 61.300 -0.066 0.000 1.308 410 I CB -0.829 37.154 38.000 -0.029 0.000 1.015 410 I HN 0.146 nan 8.210 nan 0.000 0.410 411 V N -0.102 119.819 119.914 0.011 0.000 2.287 411 V HA -0.330 3.798 4.120 0.013 0.000 0.248 411 V C 2.264 178.421 176.094 0.104 0.000 1.053 411 V CA 2.236 64.564 62.300 0.047 0.000 1.027 411 V CB -0.841 31.023 31.823 0.069 0.000 0.646 411 V HN 0.384 nan 8.190 nan 0.000 0.447 412 Y N 2.001 122.290 120.300 -0.017 0.000 2.145 412 Y HA -0.247 4.310 4.550 0.012 0.000 0.286 412 Y C 2.789 178.701 175.900 0.021 0.000 1.145 412 Y CA 2.158 60.281 58.100 0.038 0.000 1.148 412 Y CB -0.370 38.093 38.460 0.005 0.000 0.981 412 Y HN 0.298 nan 8.280 nan 0.000 0.507 413 R N -0.249 120.200 120.500 -0.085 0.000 2.249 413 R HA -0.189 4.159 4.340 0.013 0.000 0.230 413 R C 2.012 178.222 176.300 -0.151 0.000 1.121 413 R CA 1.882 57.834 56.100 -0.247 0.000 0.997 413 R CB -0.710 29.267 30.300 -0.538 0.000 0.867 413 R HN 0.446 nan 8.270 nan 0.000 0.465 414 M N 0.039 119.588 119.600 -0.084 0.000 2.435 414 M HA -0.025 4.462 4.480 0.013 0.000 0.265 414 M C 1.622 177.914 176.300 -0.013 0.000 1.104 414 M CA 0.917 56.190 55.300 -0.045 0.000 1.140 414 M CB 0.055 32.640 32.600 -0.025 0.000 1.372 414 M HN 0.256 nan 8.290 nan 0.000 0.456 415 Y N 1.046 121.243 120.300 -0.172 0.000 2.206 415 Y HA -0.088 4.469 4.550 0.013 0.000 0.292 415 Y C 1.792 177.569 175.900 -0.206 0.000 1.123 415 Y CA 1.700 59.696 58.100 -0.173 0.000 1.142 415 Y CB -0.455 37.871 38.460 -0.224 0.000 1.006 415 Y HN 0.243 nan 8.280 nan 0.000 0.518 416 E N 0.279 120.169 120.200 -0.517 0.000 2.049 416 E HA -0.354 4.004 4.350 0.013 0.000 0.198 416 E C 2.185 178.605 176.600 -0.300 0.000 1.007 416 E CA 1.705 57.786 56.400 -0.531 0.000 0.809 416 E CB -0.340 29.142 29.700 -0.363 0.000 0.749 416 E HN 0.595 nan 8.360 nan 0.000 0.450 417 Q N 0.805 120.503 119.800 -0.171 0.000 2.062 417 Q HA -0.199 4.149 4.340 0.013 0.000 0.209 417 Q C 2.303 178.283 176.000 -0.034 0.000 0.996 417 Q CA 1.467 57.224 55.803 -0.078 0.000 0.859 417 Q CB -0.167 28.540 28.738 -0.051 0.000 0.920 417 Q HN 0.279 nan 8.270 nan 0.000 0.415 418 L N -0.003 121.204 121.223 -0.027 0.000 2.187 418 L HA -0.226 4.122 4.340 0.013 0.000 0.213 418 L C 2.203 179.127 176.870 0.089 0.000 1.100 418 L CA 0.794 55.701 54.840 0.111 0.000 0.765 418 L CB -0.325 41.809 42.059 0.126 0.000 0.904 418 L HN 0.378 nan 8.230 nan 0.000 0.437 419 L N -1.091 120.050 121.223 -0.137 0.000 2.049 419 L HA -0.120 4.228 4.340 0.013 0.000 0.203 419 L C 2.683 179.482 176.870 -0.118 0.000 1.074 419 L CA 0.896 55.623 54.840 -0.190 0.000 0.749 419 L CB -0.495 41.338 42.059 -0.376 0.000 0.907 419 L HN 0.147 nan 8.230 nan 0.000 0.439 420 R N -0.052 120.386 120.500 -0.104 0.000 2.211 420 R HA -0.172 4.176 4.340 0.013 0.000 0.240 420 R C 2.056 178.351 176.300 -0.007 0.000 1.144 420 R CA 1.013 57.079 56.100 -0.056 0.000 0.992 420 R CB -0.076 30.198 30.300 -0.043 0.000 0.869 420 R HN 0.425 nan 8.270 nan 0.000 0.462 421 E N 0.333 120.568 120.200 0.058 0.000 2.060 421 E HA -0.125 4.233 4.350 0.013 0.000 0.189 421 E C 1.718 178.291 176.600 -0.045 0.000 0.974 421 E CA 0.589 57.097 56.400 0.180 0.000 0.808 421 E CB -0.167 29.843 29.700 0.517 0.000 0.768 421 E HN 0.220 nan 8.360 nan 0.000 0.453 422 K N 1.271 121.497 120.400 -0.290 0.000 2.228 422 K HA -0.146 4.182 4.320 0.013 0.000 0.205 422 K C 1.899 178.307 176.600 -0.319 0.000 1.045 422 K CA 1.213 57.132 56.287 -0.613 0.000 0.931 422 K CB 0.159 32.396 32.500 -0.438 0.000 0.727 422 K HN -0.067 nan 8.250 nan 0.000 0.458 423 V N 0.013 119.824 119.914 -0.171 0.000 2.374 423 V HA -0.103 4.025 4.120 0.013 0.000 0.241 423 V C 1.916 177.975 176.094 -0.059 0.000 1.034 423 V CA 1.572 63.811 62.300 -0.101 0.000 1.037 423 V CB 0.001 31.790 31.823 -0.058 0.000 0.682 423 V HN 0.257 nan 8.190 nan 0.000 0.463 424 S N 0.043 115.728 115.700 -0.025 0.000 2.520 424 S HA -0.195 4.283 4.470 0.013 0.000 0.249 424 S C 1.551 176.149 174.600 -0.005 0.000 0.983 424 S CA 1.119 59.324 58.200 0.009 0.000 0.958 424 S CB -0.343 62.873 63.200 0.027 0.000 0.750 424 S HN 0.606 nan 8.310 nan 0.000 0.527 425 E N 0.060 120.229 120.200 -0.051 0.000 2.359 425 E HA 0.206 4.563 4.350 0.013 0.000 0.187 425 E C 0.699 177.243 176.600 -0.094 0.000 1.081 425 E CA 0.132 56.495 56.400 -0.061 0.000 0.929 425 E CB -0.014 29.609 29.700 -0.129 0.000 1.086 425 E HN 0.238 nan 8.360 nan 0.000 0.462 426 L N -0.919 120.241 121.223 -0.106 0.000 2.865 426 L HA 0.198 4.546 4.340 0.013 0.000 0.167 426 L C 0.019 176.764 176.870 -0.208 0.000 1.135 426 L CA 0.223 54.945 54.840 -0.197 0.000 0.895 426 L CB 0.068 41.950 42.059 -0.294 0.000 1.643 426 L HN 0.099 nan 8.230 nan 0.000 0.518 427 H N 1.549 120.603 119.070 -0.027 0.000 3.008 427 H HA 0.268 4.832 4.556 0.013 0.000 0.268 427 H C -1.916 173.404 175.328 -0.014 0.000 1.323 427 H CA -2.075 53.962 56.048 -0.019 0.000 1.401 427 H CB -0.022 29.728 29.762 -0.020 0.000 1.556 427 H HN 0.025 nan 8.280 nan 0.000 0.502 428 P HA 0.080 nan 4.420 nan 0.000 0.238 428 P C 0.340 177.669 177.300 0.048 0.000 1.679 428 P CA 0.364 63.493 63.100 0.048 0.000 1.080 428 P CB 0.296 32.013 31.700 0.027 0.000 1.961 429 A N 1.675 124.526 122.820 0.052 0.000 1.838 429 A HA 0.048 4.376 4.320 0.013 0.000 0.193 429 A C 0.809 178.403 177.584 0.018 0.000 1.607 429 A CA -0.190 51.864 52.037 0.028 0.000 1.618 429 A CB -0.693 18.320 19.000 0.021 0.000 1.539 429 A HN 0.283 nan 8.150 nan 0.000 0.618 430 I N 0.150 120.729 120.570 0.015 0.000 3.085 430 I HA 0.396 4.573 4.170 0.013 0.000 0.301 430 I C 0.692 176.815 176.117 0.010 0.000 0.959 430 I CA 0.602 61.902 61.300 0.000 0.000 2.708 430 I CB -0.163 37.825 38.000 -0.020 0.000 1.673 430 I HN 0.274 nan 8.210 nan 0.000 1.213 431 A N 3.986 126.813 122.820 0.010 0.000 2.640 431 A HA 0.318 4.646 4.320 0.013 0.000 0.282 431 A C 1.235 178.823 177.584 0.007 0.000 1.357 431 A CA -0.360 51.683 52.037 0.011 0.000 0.946 431 A CB -0.191 18.816 19.000 0.011 0.000 1.065 431 A HN 0.736 nan 8.150 nan 0.000 0.541 432 K N -0.984 119.420 120.400 0.005 0.000 2.608 432 K HA 0.293 4.621 4.320 0.013 0.000 0.214 432 K C -0.051 176.553 176.600 0.007 0.000 1.469 432 K CA -0.128 56.164 56.287 0.007 0.000 1.012 432 K CB 0.439 32.943 32.500 0.006 0.000 1.211 432 K HN 0.363 nan 8.250 nan 0.000 0.627 433 L N 0.000 121.223 121.223 0.000 0.000 2.949 433 L HA 0.000 4.348 4.340 0.013 0.000 0.249 433 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 433 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502