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 1cze_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLL RADERPGKID LGMGVYNDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VRXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGTCTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILGNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFTI DATA SEQUENCE KQNGMFFFGG LTKEQVLRLR EEFGVYAVAS GRLNVAGMTP DNLAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.288 176.300 -0.021 0.000 1.140 5 M CA 0.000 55.142 55.300 -0.264 0.000 0.988 5 M CB 0.000 32.319 32.600 -0.469 0.000 1.302 6 F N 2.060 122.008 119.950 -0.004 0.000 2.731 6 F HA 0.306 4.846 4.527 0.021 0.000 0.304 6 F C 1.684 177.482 175.800 -0.004 0.000 1.133 6 F CA 0.121 58.119 58.000 -0.004 0.000 1.380 6 F CB -1.060 37.938 39.000 -0.004 0.000 1.079 6 F HN 0.182 nan 8.300 nan 0.000 0.550 7 E N 0.583 120.848 120.200 0.108 0.000 2.072 7 E HA -0.126 4.237 4.350 0.021 0.000 0.191 7 E C 1.542 178.178 176.600 0.060 0.000 0.985 7 E CA 1.195 57.634 56.400 0.064 0.000 0.801 7 E CB -0.195 29.517 29.700 0.020 0.000 0.750 7 E HN 0.228 nan 8.360 nan 0.000 0.452 8 N N 0.313 119.048 118.700 0.058 0.000 2.336 8 N HA 0.074 4.827 4.740 0.021 0.000 0.189 8 N C -0.007 175.530 175.510 0.044 0.000 1.113 8 N CA 0.123 53.198 53.050 0.042 0.000 0.858 8 N CB 0.416 38.921 38.487 0.030 0.000 0.970 8 N HN 0.180 nan 8.380 nan 0.000 0.471 9 I N 2.332 122.941 120.570 0.066 0.000 2.752 9 I HA -0.091 4.092 4.170 0.021 0.000 0.289 9 I C 0.872 177.001 176.117 0.019 0.000 1.197 9 I CA 0.303 61.629 61.300 0.043 0.000 1.432 9 I CB 0.190 38.216 38.000 0.042 0.000 1.359 9 I HN 0.035 nan 8.210 nan 0.000 0.571 10 T N 1.596 116.153 114.554 0.005 0.000 2.913 10 T HA 0.231 4.593 4.350 0.021 0.000 0.287 10 T C 0.186 174.879 174.700 -0.013 0.000 1.008 10 T CA -0.882 61.216 62.100 -0.003 0.000 1.067 10 T CB 0.983 69.848 68.868 -0.005 0.000 0.996 10 T HN 0.518 nan 8.240 nan 0.000 0.513 11 T N 2.687 117.234 114.554 -0.013 0.000 2.834 11 T HA 0.468 4.831 4.350 0.021 0.000 0.298 11 T C 0.707 175.393 174.700 -0.023 0.000 0.966 11 T CA -0.410 61.679 62.100 -0.019 0.000 1.141 11 T CB 0.159 69.018 68.868 -0.014 0.000 0.905 11 T HN 0.952 nan 8.240 nan 0.000 0.535 12 A N 5.990 128.791 122.820 -0.031 0.000 2.425 12 A HA 0.502 4.835 4.320 0.021 0.000 0.249 12 A C -1.415 176.150 177.584 -0.033 0.000 1.084 12 A CA -1.288 50.729 52.037 -0.035 0.000 0.781 12 A CB -0.322 18.652 19.000 -0.043 0.000 1.019 12 A HN 0.665 nan 8.150 nan 0.000 0.490 13 P HA 0.354 nan 4.420 nan 0.000 0.271 13 P C -0.068 177.210 177.300 -0.037 0.000 1.216 13 P CA -0.006 63.074 63.100 -0.032 0.000 0.776 13 P CB 0.818 32.497 31.700 -0.035 0.000 0.881 14 A N 2.470 125.272 122.820 -0.029 0.000 2.483 14 A HA 0.047 4.380 4.320 0.021 0.000 0.238 14 A C 0.569 178.129 177.584 -0.040 0.000 1.070 14 A CA -0.214 51.806 52.037 -0.029 0.000 0.770 14 A CB -0.204 18.787 19.000 -0.015 0.000 1.008 14 A HN 0.686 nan 8.150 nan 0.000 0.497 15 D N 2.270 122.642 120.400 -0.046 0.000 2.424 15 D HA 0.102 4.755 4.640 0.021 0.000 0.244 15 D C -1.241 175.028 176.300 -0.050 0.000 1.134 15 D CA -1.181 52.779 54.000 -0.066 0.000 0.881 15 D CB 1.042 41.800 40.800 -0.070 0.000 1.191 15 D HN 0.281 nan 8.370 nan 0.000 0.445 16 P HA -0.082 nan 4.420 nan 0.000 0.222 16 P C 1.453 178.739 177.300 -0.024 0.000 1.147 16 P CA 0.895 63.967 63.100 -0.047 0.000 0.790 16 P CB 0.587 32.245 31.700 -0.070 0.000 0.780 17 I N -1.617 118.935 120.570 -0.029 0.000 2.900 17 I HA -0.045 4.137 4.170 0.021 0.000 0.251 17 I C 2.110 178.245 176.117 0.030 0.000 1.102 17 I CA 0.219 61.529 61.300 0.016 0.000 1.457 17 I CB -0.606 37.420 38.000 0.043 0.000 1.285 17 I HN -0.233 nan 8.210 nan 0.000 0.459 18 L N 1.258 122.488 121.223 0.013 0.000 2.191 18 L HA -0.059 4.294 4.340 0.021 0.000 0.212 18 L C 2.462 179.338 176.870 0.010 0.000 1.103 18 L CA 1.700 56.548 54.840 0.014 0.000 0.769 18 L CB -1.547 40.512 42.059 0.001 0.000 0.908 18 L HN 0.257 nan 8.230 nan 0.000 0.438 19 G N -1.254 107.550 108.800 0.007 0.000 2.470 19 G HA2 -0.203 3.770 3.960 0.021 0.000 0.220 19 G HA3 -0.203 3.770 3.960 0.021 0.000 0.220 19 G C 1.546 176.471 174.900 0.042 0.000 1.121 19 G CA 0.238 45.347 45.100 0.014 0.000 0.766 19 G HN 0.248 nan 8.290 nan 0.000 0.553 20 L N 1.197 122.457 121.223 0.061 0.000 2.141 20 L HA 0.118 4.470 4.340 0.021 0.000 0.209 20 L C 3.176 180.075 176.870 0.049 0.000 1.094 20 L CA 1.346 56.254 54.840 0.113 0.000 0.763 20 L CB -0.943 41.200 42.059 0.140 0.000 0.908 20 L HN 0.275 nan 8.230 nan 0.000 0.437 21 A N -0.552 122.274 122.820 0.011 0.000 1.908 21 A HA -0.231 4.102 4.320 0.021 0.000 0.218 21 A C 2.008 179.570 177.584 -0.036 0.000 1.181 21 A CA 2.050 54.070 52.037 -0.029 0.000 0.627 21 A CB -0.551 18.438 19.000 -0.019 0.000 0.818 21 A HN 0.438 nan 8.150 nan 0.000 0.445 22 D N -0.277 120.117 120.400 -0.009 0.000 2.103 22 D HA -0.069 4.583 4.640 0.021 0.000 0.199 22 D C 1.839 178.142 176.300 0.004 0.000 0.978 22 D CA 0.921 54.918 54.000 -0.006 0.000 0.829 22 D CB -0.428 40.373 40.800 0.003 0.000 0.981 22 D HN 0.273 nan 8.370 nan 0.000 0.464 23 L N 0.682 121.933 121.223 0.045 0.000 2.012 23 L HA -0.150 4.203 4.340 0.021 0.000 0.210 23 L C 2.399 179.294 176.870 0.043 0.000 1.073 23 L CA 0.970 55.875 54.840 0.108 0.000 0.748 23 L CB -1.040 41.168 42.059 0.249 0.000 0.891 23 L HN 0.061 nan 8.230 nan 0.000 0.431 24 L N -0.413 120.729 121.223 -0.135 0.000 2.046 24 L HA -0.193 4.159 4.340 0.021 0.000 0.208 24 L C 2.761 179.501 176.870 -0.217 0.000 1.077 24 L CA 1.646 56.213 54.840 -0.456 0.000 0.747 24 L CB -0.632 41.111 42.059 -0.527 0.000 0.896 24 L HN 0.250 nan 8.230 nan 0.000 0.432 25 R N -0.689 119.740 120.500 -0.119 0.000 2.120 25 R HA -0.108 4.245 4.340 0.021 0.000 0.234 25 R C 1.742 178.016 176.300 -0.045 0.000 1.123 25 R CA 1.271 57.328 56.100 -0.072 0.000 0.975 25 R CB -0.203 30.069 30.300 -0.047 0.000 0.866 25 R HN 0.459 nan 8.270 nan 0.000 0.446 26 A N 0.096 122.900 122.820 -0.025 0.000 2.251 26 A HA 0.008 4.341 4.320 0.021 0.000 0.209 26 A C -0.076 177.514 177.584 0.011 0.000 1.187 26 A CA -0.016 52.020 52.037 -0.001 0.000 0.823 26 A CB 0.093 19.101 19.000 0.014 0.000 0.846 26 A HN 0.249 nan 8.150 nan 0.000 0.486 27 D N 0.412 120.813 120.400 0.002 0.000 2.396 27 D HA 0.234 4.886 4.640 0.021 0.000 0.225 27 D C 0.554 176.858 176.300 0.008 0.000 1.121 27 D CA -0.132 53.888 54.000 0.033 0.000 0.853 27 D CB 0.619 41.470 40.800 0.086 0.000 1.043 27 D HN 0.339 nan 8.370 nan 0.000 0.500 28 E N 2.298 122.507 120.200 0.016 0.000 2.511 28 E HA 0.002 4.365 4.350 0.021 0.000 0.196 28 E C 0.161 176.770 176.600 0.016 0.000 1.066 28 E CA 0.145 56.550 56.400 0.009 0.000 0.871 28 E CB 0.371 30.076 29.700 0.008 0.000 0.863 28 E HN 0.298 nan 8.360 nan 0.000 0.520 29 R N 1.836 122.355 120.500 0.031 0.000 2.489 29 R HA 0.016 4.369 4.340 0.021 0.000 0.287 29 R C -1.347 174.973 176.300 0.033 0.000 1.053 29 R CA -0.996 55.127 56.100 0.039 0.000 1.036 29 R CB 0.326 30.664 30.300 0.063 0.000 0.966 29 R HN 0.033 nan 8.270 nan 0.000 0.432 30 P HA -0.149 nan 4.420 nan 0.000 0.215 30 P C 0.820 178.138 177.300 0.031 0.000 1.157 30 P CA 1.288 64.402 63.100 0.023 0.000 0.868 30 P CB 0.097 31.810 31.700 0.021 0.000 0.788 31 G N 0.746 109.574 108.800 0.048 0.000 3.375 31 G HA2 -0.011 3.962 3.960 0.021 0.000 0.247 31 G HA3 -0.011 3.962 3.960 0.021 0.000 0.247 31 G C 0.271 175.218 174.900 0.079 0.000 1.343 31 G CA -0.321 44.815 45.100 0.059 0.000 1.368 31 G HN 0.263 nan 8.290 nan 0.000 0.549 32 K N 0.429 120.869 120.400 0.066 0.000 2.412 32 K HA 0.262 4.594 4.320 0.021 0.000 0.281 32 K C -0.181 176.463 176.600 0.073 0.000 1.027 32 K CA 0.317 56.654 56.287 0.084 0.000 0.989 32 K CB 1.177 33.675 32.500 -0.004 0.000 0.935 32 K HN 0.148 nan 8.250 nan 0.000 0.475 33 I N 2.567 123.218 120.570 0.134 0.000 2.382 33 I HA 0.063 4.246 4.170 0.021 0.000 0.286 33 I C -0.509 175.687 176.117 0.132 0.000 1.002 33 I CA -0.780 60.582 61.300 0.103 0.000 1.135 33 I CB 1.536 39.597 38.000 0.103 0.000 1.288 33 I HN 0.517 nan 8.210 nan 0.000 0.448 34 D N 7.812 128.246 120.400 0.057 0.000 2.428 34 D HA 0.330 4.982 4.640 0.021 0.000 0.221 34 D C 0.008 176.346 176.300 0.064 0.000 1.123 34 D CA -0.072 53.962 54.000 0.057 0.000 0.869 34 D CB 0.881 41.666 40.800 -0.025 0.000 1.032 34 D HN 0.440 nan 8.370 nan 0.000 0.506 35 L N 3.189 124.479 121.223 0.112 0.000 3.110 35 L HA 0.401 4.754 4.340 0.021 0.000 0.266 35 L C 1.585 178.536 176.870 0.136 0.000 1.257 35 L CA -0.556 54.343 54.840 0.098 0.000 1.038 35 L CB 0.880 42.993 42.059 0.090 0.000 1.395 35 L HN 0.421 nan 8.230 nan 0.000 0.566 36 G N 1.153 110.033 108.800 0.134 0.000 2.620 36 G HA2 0.028 4.001 3.960 0.021 0.000 0.200 36 G HA3 0.028 4.001 3.960 0.021 0.000 0.200 36 G C 0.701 175.694 174.900 0.156 0.000 1.710 36 G CA -0.307 44.876 45.100 0.137 0.000 0.919 36 G HN 0.252 nan 8.290 nan 0.000 0.455 37 M N 1.043 120.718 119.600 0.124 0.000 2.249 37 M HA 0.447 4.940 4.480 0.021 0.000 0.340 37 M C 0.629 177.047 176.300 0.197 0.000 1.166 37 M CA 0.259 55.652 55.300 0.155 0.000 1.115 37 M CB 0.798 33.458 32.600 0.099 0.000 1.606 37 M HN 0.192 nan 8.290 nan 0.000 0.448 38 G N 4.170 113.171 108.800 0.336 0.000 2.852 38 G HA2 0.446 4.418 3.960 0.021 0.000 0.280 38 G HA3 0.446 4.418 3.960 0.021 0.000 0.280 38 G C -0.134 174.856 174.900 0.149 0.000 0.731 38 G CA -0.423 44.866 45.100 0.314 0.000 2.037 38 G HN 0.858 nan 8.290 nan 0.000 0.560 39 V N 0.016 119.942 119.914 0.020 0.000 2.815 39 V HA 0.678 4.811 4.120 0.021 0.000 0.314 39 V C -0.503 175.640 176.094 0.082 0.000 1.064 39 V CA -2.033 60.216 62.300 -0.085 0.000 0.952 39 V CB 1.478 33.005 31.823 -0.494 0.000 1.020 39 V HN 0.363 nan 8.190 nan 0.000 0.439 40 Y N 3.220 123.617 120.300 0.160 0.000 2.309 40 Y HA 0.488 5.050 4.550 0.020 0.000 0.327 40 Y C 0.280 176.239 175.900 0.099 0.000 1.172 40 Y CA 0.065 58.255 58.100 0.151 0.000 1.280 40 Y CB 0.897 39.520 38.460 0.271 0.000 1.234 40 Y HN 0.846 nan 8.280 nan 0.000 0.512 41 N N 4.464 122.745 118.700 -0.698 0.000 2.240 41 N HA 0.161 4.914 4.740 0.021 0.000 0.302 41 N C -1.514 173.501 175.510 -0.824 0.000 1.106 41 N CA -0.721 52.035 53.050 -0.490 0.000 0.778 41 N CB 1.678 39.995 38.487 -0.283 0.000 1.431 41 N HN 0.700 nan 8.380 nan 0.000 0.479 42 D N -0.320 119.888 120.400 -0.320 0.000 2.506 42 D HA 0.019 4.671 4.640 0.021 0.000 0.272 42 D C 1.279 177.518 176.300 -0.101 0.000 1.214 42 D CA -0.276 53.645 54.000 -0.131 0.000 1.067 42 D CB 0.441 41.300 40.800 0.099 0.000 1.117 42 D HN 0.488 nan 8.370 nan 0.000 0.578 43 E N -0.442 119.745 120.200 -0.020 0.000 2.219 43 E HA -0.247 4.115 4.350 0.021 0.000 0.198 43 E C 1.215 177.804 176.600 -0.020 0.000 0.998 43 E CA 1.975 58.364 56.400 -0.017 0.000 0.818 43 E CB -1.126 28.581 29.700 0.011 0.000 0.741 43 E HN 0.623 nan 8.360 nan 0.000 0.477 44 T N -3.403 111.143 114.554 -0.013 0.000 3.107 44 T HA 0.399 4.762 4.350 0.021 0.000 0.249 44 T C 1.402 176.089 174.700 -0.021 0.000 1.096 44 T CA 0.412 62.507 62.100 -0.009 0.000 1.012 44 T CB 0.147 69.019 68.868 0.005 0.000 0.977 44 T HN 0.409 nan 8.240 nan 0.000 0.527 45 G N 1.492 110.265 108.800 -0.046 0.000 2.149 45 G HA2 -0.207 3.765 3.960 0.021 0.000 0.235 45 G HA3 -0.207 3.765 3.960 0.021 0.000 0.235 45 G C -0.223 174.651 174.900 -0.043 0.000 1.018 45 G CA -0.029 45.038 45.100 -0.056 0.000 0.728 45 G HN 0.669 nan 8.290 nan 0.000 0.508 46 K N -0.484 119.899 120.400 -0.029 0.000 2.221 46 K HA 0.679 5.012 4.320 0.021 0.000 0.243 46 K C -0.368 176.242 176.600 0.017 0.000 0.968 46 K CA -0.469 55.818 56.287 0.001 0.000 0.846 46 K CB 2.035 34.550 32.500 0.025 0.000 1.141 46 K HN 0.097 nan 8.250 nan 0.000 0.434 47 T N 3.089 117.672 114.554 0.049 0.000 3.154 47 T HA 0.272 4.635 4.350 0.021 0.000 0.381 47 T C -2.120 172.681 174.700 0.168 0.000 1.368 47 T CA -1.737 60.437 62.100 0.124 0.000 1.155 47 T CB 0.022 68.932 68.868 0.069 0.000 1.120 47 T HN 0.367 nan 8.240 nan 0.000 0.570 48 P HA 0.306 nan 4.420 nan 0.000 0.274 48 P C -0.187 177.222 177.300 0.183 0.000 1.246 48 P CA -0.552 62.646 63.100 0.162 0.000 0.795 48 P CB 1.088 32.874 31.700 0.144 0.000 1.006 49 V N 3.116 123.117 119.914 0.144 0.000 2.461 49 V HA 0.188 4.320 4.120 0.021 0.000 0.275 49 V C 0.253 176.419 176.094 0.121 0.000 1.047 49 V CA -0.729 61.655 62.300 0.140 0.000 0.955 49 V CB -0.409 31.486 31.823 0.119 0.000 0.988 49 V HN 0.345 nan 8.190 nan 0.000 0.471 50 L N 5.807 127.106 121.223 0.126 0.000 2.529 50 L HA 0.058 4.411 4.340 0.021 0.000 0.287 50 L C 1.889 178.815 176.870 0.092 0.000 1.241 50 L CA 0.367 55.271 54.840 0.107 0.000 0.857 50 L CB 0.134 42.269 42.059 0.127 0.000 1.113 50 L HN 0.807 nan 8.230 nan 0.000 0.504 51 T N -0.443 114.156 114.554 0.075 0.000 2.788 51 T HA -0.153 4.210 4.350 0.021 0.000 0.268 51 T C 1.930 176.670 174.700 0.066 0.000 1.044 51 T CA 1.553 63.690 62.100 0.062 0.000 1.139 51 T CB -0.098 68.797 68.868 0.046 0.000 0.867 51 T HN 0.872 nan 8.240 nan 0.000 0.454 52 S N 1.340 117.090 115.700 0.084 0.000 2.382 52 S HA -0.078 4.404 4.470 0.021 0.000 0.228 52 S C 2.147 176.792 174.600 0.075 0.000 1.027 52 S CA 0.804 59.059 58.200 0.091 0.000 0.991 52 S CB -0.902 62.394 63.200 0.160 0.000 0.823 52 S HN 0.315 nan 8.310 nan 0.000 0.469 53 V N 2.293 122.260 119.914 0.088 0.000 2.307 53 V HA -0.107 4.025 4.120 0.021 0.000 0.245 53 V C 2.830 178.957 176.094 0.054 0.000 1.045 53 V CA 1.666 64.005 62.300 0.065 0.000 1.024 53 V CB -0.600 31.276 31.823 0.088 0.000 0.651 53 V HN 0.380 nan 8.190 nan 0.000 0.449 54 K N 0.605 121.045 120.400 0.067 0.000 2.044 54 K HA -0.209 4.124 4.320 0.021 0.000 0.210 54 K C 2.129 178.766 176.600 0.062 0.000 1.049 54 K CA 1.632 57.959 56.287 0.066 0.000 0.927 54 K CB -0.453 32.085 32.500 0.063 0.000 0.713 54 K HN 0.463 nan 8.250 nan 0.000 0.443 55 K N 0.341 120.774 120.400 0.055 0.000 2.103 55 K HA -0.101 4.232 4.320 0.021 0.000 0.207 55 K C 2.192 178.833 176.600 0.068 0.000 1.048 55 K CA 1.299 57.619 56.287 0.055 0.000 0.930 55 K CB -0.169 32.353 32.500 0.038 0.000 0.716 55 K HN 0.136 nan 8.250 nan 0.000 0.444 56 A N 1.599 124.445 122.820 0.043 0.000 1.930 56 A HA -0.188 4.145 4.320 0.021 0.000 0.217 56 A C 1.868 179.501 177.584 0.082 0.000 1.175 56 A CA 1.366 53.428 52.037 0.041 0.000 0.627 56 A CB -0.290 18.691 19.000 -0.032 0.000 0.815 56 A HN 0.284 nan 8.150 nan 0.000 0.443 57 E N -1.025 119.209 120.200 0.057 0.000 2.150 57 E HA -0.227 4.136 4.350 0.021 0.000 0.193 57 E C 2.205 178.862 176.600 0.095 0.000 0.985 57 E CA 1.278 57.728 56.400 0.083 0.000 0.814 57 E CB -0.073 29.697 29.700 0.117 0.000 0.752 57 E HN 0.679 nan 8.360 nan 0.000 0.466 58 Q N 0.182 120.038 119.800 0.093 0.000 2.083 58 Q HA -0.195 4.158 4.340 0.021 0.000 0.198 58 Q C 1.800 177.850 176.000 0.083 0.000 0.969 58 Q CA 1.313 57.162 55.803 0.076 0.000 0.838 58 Q CB -0.439 28.343 28.738 0.072 0.000 0.900 58 Q HN 0.367 nan 8.270 nan 0.000 0.436 59 Y N 0.327 120.626 120.300 -0.002 0.000 2.097 59 Y HA -0.225 4.334 4.550 0.016 0.000 0.282 59 Y C 1.673 177.565 175.900 -0.012 0.000 1.152 59 Y CA 1.994 60.088 58.100 -0.010 0.000 1.136 59 Y CB -0.317 38.132 38.460 -0.019 0.000 0.975 59 Y HN 0.161 nan 8.280 nan 0.000 0.498 60 L N -0.524 120.687 121.223 -0.020 0.000 2.046 60 L HA -0.264 4.089 4.340 0.021 0.000 0.208 60 L C 2.643 179.454 176.870 -0.098 0.000 1.077 60 L CA 1.338 56.122 54.840 -0.093 0.000 0.747 60 L CB -0.783 41.278 42.059 0.004 0.000 0.896 60 L HN 0.342 nan 8.230 nan 0.000 0.432 61 L N -0.050 121.152 121.223 -0.035 0.000 2.013 61 L HA -0.272 4.081 4.340 0.021 0.000 0.212 61 L C 2.525 179.351 176.870 -0.074 0.000 1.073 61 L CA 1.763 56.584 54.840 -0.031 0.000 0.753 61 L CB -0.178 41.880 42.059 -0.002 0.000 0.890 61 L HN 0.378 nan 8.230 nan 0.000 0.432 62 E N -0.750 119.386 120.200 -0.108 0.000 2.216 62 E HA -0.148 4.215 4.350 0.021 0.000 0.192 62 E C 1.225 177.716 176.600 -0.183 0.000 0.988 62 E CA 1.162 57.487 56.400 -0.124 0.000 0.834 62 E CB 0.079 29.718 29.700 -0.102 0.000 0.772 62 E HN 0.563 nan 8.360 nan 0.000 0.479 63 N N -0.111 118.409 118.700 -0.301 0.000 2.197 63 N HA 0.039 4.792 4.740 0.021 0.000 0.201 63 N C 0.144 175.529 175.510 -0.207 0.000 1.148 63 N CA -0.075 52.791 53.050 -0.307 0.000 0.883 63 N CB 0.752 38.910 38.487 -0.548 0.000 1.012 63 N HN 0.043 nan 8.380 nan 0.000 0.507 67 T N -0.052 114.475 114.554 -0.045 0.000 2.792 67 T HA 0.676 5.039 4.350 0.021 0.000 0.303 67 T C -1.594 173.073 174.700 -0.054 0.000 1.310 67 T CA -0.449 61.623 62.100 -0.047 0.000 1.007 67 T CB 2.149 70.993 68.868 -0.040 0.000 1.335 67 T HN -0.011 nan 8.240 nan 0.000 0.504 68 K N 1.495 121.852 120.400 -0.073 0.000 2.536 68 K HA 0.421 4.754 4.320 0.021 0.000 0.203 68 K C 0.196 176.713 176.600 -0.138 0.000 1.063 68 K CA -0.399 55.834 56.287 -0.091 0.000 1.063 68 K CB 0.029 32.470 32.500 -0.099 0.000 0.843 68 K HN 0.475 nan 8.250 nan 0.000 0.521 69 N N 0.421 119.053 118.700 -0.114 0.000 2.416 69 N HA -0.070 4.683 4.740 0.021 0.000 0.246 69 N C -0.562 174.891 175.510 -0.094 0.000 1.260 69 N CA 0.207 53.176 53.050 -0.135 0.000 0.897 69 N CB 0.278 38.739 38.487 -0.043 0.000 1.110 69 N HN -0.028 nan 8.380 nan 0.000 0.439 70 Y N 1.351 121.652 120.300 0.002 0.000 2.986 70 Y HA -0.138 4.427 4.550 0.024 0.000 0.342 70 Y C 1.384 177.288 175.900 0.008 0.000 1.275 70 Y CA 0.300 58.404 58.100 0.007 0.000 1.527 70 Y CB 0.230 38.695 38.460 0.009 0.000 1.296 70 Y HN 0.462 nan 8.280 nan 0.000 0.628 71 L N 1.787 123.132 121.223 0.202 0.000 2.529 71 L HA 0.294 4.646 4.340 0.021 0.000 0.223 71 L C 0.843 177.771 176.870 0.097 0.000 1.113 71 L CA 1.276 56.183 54.840 0.111 0.000 0.861 71 L CB -0.708 41.400 42.059 0.081 0.000 1.012 71 L HN 0.909 nan 8.230 nan 0.000 0.461 72 G N -0.898 107.960 108.800 0.096 0.000 3.039 72 G HA2 -0.195 3.778 3.960 0.021 0.000 0.686 72 G HA3 -0.195 3.778 3.960 0.021 0.000 0.686 72 G C 0.820 175.753 174.900 0.054 0.000 1.066 72 G CA -0.244 44.891 45.100 0.059 0.000 0.774 72 G HN 0.091 nan 8.290 nan 0.000 0.591 73 I N 0.744 121.320 120.570 0.010 0.000 2.181 73 I HA -0.288 3.894 4.170 0.021 0.000 0.247 73 I C 2.430 178.571 176.117 0.041 0.000 1.081 73 I CA 2.356 63.647 61.300 -0.015 0.000 1.340 73 I CB -0.200 37.743 38.000 -0.095 0.000 1.036 73 I HN 0.751 nan 8.210 nan 0.000 0.417 74 D N 0.275 120.724 120.400 0.081 0.000 2.340 74 D HA 0.181 4.834 4.640 0.021 0.000 0.220 74 D C 1.145 177.561 176.300 0.194 0.000 1.039 74 D CA 0.864 54.974 54.000 0.183 0.000 0.866 74 D CB -0.179 40.824 40.800 0.338 0.000 0.913 74 D HN 0.454 nan 8.370 nan 0.000 0.523 75 G N 0.936 109.820 108.800 0.140 0.000 2.527 75 G HA2 -0.231 3.742 3.960 0.021 0.000 0.227 75 G HA3 -0.231 3.742 3.960 0.021 0.000 0.227 75 G C -0.444 174.517 174.900 0.102 0.000 1.291 75 G CA -0.340 44.826 45.100 0.110 0.000 0.904 75 G HN 0.295 nan 8.290 nan 0.000 0.577 76 I N 2.822 123.437 120.570 0.075 0.000 2.494 76 I HA 0.149 4.331 4.170 0.021 0.000 0.289 76 I C -0.994 175.214 176.117 0.151 0.000 1.106 76 I CA -1.353 59.996 61.300 0.081 0.000 1.369 76 I CB 1.336 39.347 38.000 0.018 0.000 1.410 76 I HN 0.275 nan 8.210 nan 0.000 0.523 77 P HA -0.191 nan 4.420 nan 0.000 0.215 77 P C 1.123 178.467 177.300 0.073 0.000 1.157 77 P CA 1.336 64.489 63.100 0.087 0.000 0.874 77 P CB 0.255 31.992 31.700 0.061 0.000 0.790 78 E N -1.530 118.710 120.200 0.067 0.000 2.118 78 E HA -0.190 4.173 4.350 0.021 0.000 0.195 78 E C 1.742 178.372 176.600 0.050 0.000 0.992 78 E CA 0.967 57.392 56.400 0.042 0.000 0.804 78 E CB -1.098 28.622 29.700 0.033 0.000 0.741 78 E HN 0.252 nan 8.360 nan 0.000 0.458 79 F N 0.762 120.667 119.950 -0.074 0.000 2.102 79 F HA -0.066 4.476 4.527 0.024 0.000 0.298 79 F C 2.182 177.943 175.800 -0.065 0.000 1.105 79 F CA 1.865 59.799 58.000 -0.111 0.000 1.239 79 F CB -0.725 38.202 39.000 -0.121 0.000 0.991 79 F HN 0.045 nan 8.300 nan 0.000 0.474 80 G N 0.022 108.814 108.800 -0.014 0.000 2.440 80 G HA2 -0.288 3.685 3.960 0.021 0.000 0.218 80 G HA3 -0.288 3.685 3.960 0.021 0.000 0.218 80 G C 1.777 176.592 174.900 -0.142 0.000 1.154 80 G CA 0.927 45.963 45.100 -0.107 0.000 0.767 80 G HN 0.314 nan 8.290 nan 0.000 0.552 81 R N -0.641 119.808 120.500 -0.085 0.000 2.075 81 R HA 0.014 4.367 4.340 0.021 0.000 0.232 81 R C 2.679 178.918 176.300 -0.101 0.000 1.126 81 R CA 1.286 57.344 56.100 -0.070 0.000 0.963 81 R CB -0.825 29.453 30.300 -0.037 0.000 0.858 81 R HN 0.380 nan 8.270 nan 0.000 0.435 82 C N -0.050 119.166 119.300 -0.140 0.000 2.425 82 C HA -0.114 4.358 4.460 0.021 0.000 0.277 82 C C 2.893 177.771 174.990 -0.187 0.000 1.280 82 C CA 1.554 60.482 59.018 -0.150 0.000 1.744 82 C CB -1.067 26.571 27.740 -0.171 0.000 1.989 82 C HN 0.697 nan 8.230 nan 0.000 0.491 83 T N -1.281 113.100 114.554 -0.289 0.000 2.904 83 T HA -0.180 4.183 4.350 0.021 0.000 0.267 83 T C 1.644 176.191 174.700 -0.254 0.000 1.059 83 T CA 1.286 63.228 62.100 -0.262 0.000 1.137 83 T CB -0.435 68.214 68.868 -0.365 0.000 0.879 83 T HN 0.642 nan 8.240 nan 0.000 0.467 84 Q N 0.765 120.456 119.800 -0.182 0.000 2.124 84 Q HA -0.105 4.247 4.340 0.021 0.000 0.202 84 Q C 2.402 178.360 176.000 -0.070 0.000 0.977 84 Q CA 1.721 57.472 55.803 -0.087 0.000 0.850 84 Q CB -0.131 28.654 28.738 0.078 0.000 0.901 84 Q HN 0.729 nan 8.270 nan 0.000 0.429 85 E N 0.297 120.457 120.200 -0.066 0.000 2.158 85 E HA -0.077 4.286 4.350 0.021 0.000 0.191 85 E C 1.990 178.534 176.600 -0.093 0.000 0.982 85 E CA 0.311 56.686 56.400 -0.043 0.000 0.823 85 E CB 0.103 29.787 29.700 -0.028 0.000 0.766 85 E HN 0.295 nan 8.360 nan 0.000 0.468 86 L N 0.702 121.844 121.223 -0.135 0.000 2.093 86 L HA -0.160 4.193 4.340 0.021 0.000 0.208 86 L C 2.188 178.888 176.870 -0.283 0.000 1.085 86 L CA 0.995 55.752 54.840 -0.138 0.000 0.755 86 L CB -0.090 41.919 42.059 -0.084 0.000 0.904 86 L HN 0.216 nan 8.230 nan 0.000 0.435 87 L N -1.883 119.062 121.223 -0.463 0.000 2.071 87 L HA -0.134 4.219 4.340 0.021 0.000 0.201 87 L C 2.231 178.718 176.870 -0.639 0.000 1.076 87 L CA 1.074 55.454 54.840 -0.767 0.000 0.755 87 L CB -0.507 40.838 42.059 -1.191 0.000 0.915 87 L HN 0.109 nan 8.230 nan 0.000 0.445 88 F N -0.041 119.805 119.950 -0.173 0.000 2.619 88 F HA 0.376 4.916 4.527 0.022 0.000 0.293 88 F C 1.272 177.014 175.800 -0.097 0.000 1.119 88 F CA 0.185 58.107 58.000 -0.129 0.000 1.445 88 F CB -0.531 38.408 39.000 -0.103 0.000 1.119 88 F HN 0.122 nan 8.300 nan 0.000 0.573 89 G N 0.618 109.445 108.800 0.045 0.000 2.784 89 G HA2 -0.197 3.776 3.960 0.021 0.000 0.686 89 G HA3 -0.197 3.776 3.960 0.021 0.000 0.686 89 G C 0.332 175.249 174.900 0.029 0.000 1.156 89 G CA -0.308 44.804 45.100 0.020 0.000 0.757 89 G HN 0.180 nan 8.290 nan 0.000 0.642 90 K N 0.558 120.964 120.400 0.009 0.000 2.066 90 K HA -0.114 4.219 4.320 0.021 0.000 0.221 90 K C 2.109 178.714 176.600 0.008 0.000 1.056 90 K CA 3.327 59.617 56.287 0.006 0.000 0.950 90 K CB -0.766 31.734 32.500 0.000 0.000 0.726 90 K HN 1.629 nan 8.250 nan 0.000 0.456 91 G N 0.318 109.122 108.800 0.007 0.000 4.125 91 G HA2 0.162 4.135 3.960 0.021 0.000 0.301 91 G HA3 0.162 4.135 3.960 0.021 0.000 0.301 91 G C -0.608 174.292 174.900 0.000 0.000 1.273 91 G CA -0.079 45.021 45.100 0.001 0.000 1.095 91 G HN 0.343 nan 8.290 nan 0.000 0.582 92 S N -0.105 115.601 115.700 0.011 0.000 2.572 92 S HA 0.405 4.887 4.470 0.021 0.000 0.279 92 S C 1.872 176.448 174.600 -0.039 0.000 1.341 92 S CA 0.227 58.428 58.200 0.001 0.000 1.043 92 S CB 1.029 64.257 63.200 0.046 0.000 0.887 92 S HN 0.552 nan 8.310 nan 0.000 0.516 93 A N 5.043 127.828 122.820 -0.058 0.000 1.933 93 A HA 0.001 4.334 4.320 0.021 0.000 0.218 93 A C 2.056 179.576 177.584 -0.108 0.000 1.175 93 A CA 1.263 53.259 52.037 -0.069 0.000 0.628 93 A CB -0.735 18.228 19.000 -0.062 0.000 0.814 93 A HN 0.875 nan 8.150 nan 0.000 0.444 94 L N -0.643 120.469 121.223 -0.185 0.000 2.079 94 L HA -0.204 4.149 4.340 0.021 0.000 0.210 94 L C 2.465 179.221 176.870 -0.190 0.000 1.081 94 L CA 1.339 56.016 54.840 -0.271 0.000 0.752 94 L CB -0.701 40.995 42.059 -0.605 0.000 0.896 94 L HN 0.388 nan 8.230 nan 0.000 0.433 95 I N 0.059 120.552 120.570 -0.127 0.000 2.202 95 I HA -0.265 3.918 4.170 0.021 0.000 0.242 95 I C 1.997 178.082 176.117 -0.054 0.000 1.091 95 I CA 1.647 62.910 61.300 -0.062 0.000 1.368 95 I CB -0.408 37.586 38.000 -0.011 0.000 1.058 95 I HN 0.342 nan 8.210 nan 0.000 0.410 96 N N 0.444 119.114 118.700 -0.049 0.000 2.331 96 N HA -0.145 4.608 4.740 0.021 0.000 0.180 96 N C 0.707 176.193 175.510 -0.041 0.000 1.019 96 N CA 0.724 53.752 53.050 -0.038 0.000 0.881 96 N CB 0.066 38.535 38.487 -0.030 0.000 0.972 96 N HN 0.264 nan 8.380 nan 0.000 0.435 97 D N 0.540 120.907 120.400 -0.055 0.000 2.339 97 D HA 0.072 4.724 4.640 0.021 0.000 0.217 97 D C -0.184 176.084 176.300 -0.053 0.000 1.050 97 D CA 0.265 54.235 54.000 -0.050 0.000 0.856 97 D CB 0.213 40.980 40.800 -0.055 0.000 0.922 97 D HN 0.032 nan 8.370 nan 0.000 0.518 98 K N -0.269 120.093 120.400 -0.063 0.000 3.150 98 K HA -0.239 4.094 4.320 0.021 0.000 0.267 98 K C 0.615 177.169 176.600 -0.077 0.000 1.028 98 K CA 0.220 56.467 56.287 -0.066 0.000 0.753 98 K CB -1.043 31.430 32.500 -0.045 0.000 1.288 98 K HN 0.191 nan 8.250 nan 0.000 0.473 99 R N -0.269 120.170 120.500 -0.102 0.000 2.317 99 R HA 0.209 4.562 4.340 0.021 0.000 0.208 99 R C 0.426 176.648 176.300 -0.131 0.000 0.914 99 R CA 0.586 56.624 56.100 -0.103 0.000 1.060 99 R CB 0.739 30.973 30.300 -0.111 0.000 1.015 99 R HN 0.291 nan 8.270 nan 0.000 0.498 100 A N 1.254 123.981 122.820 -0.155 0.000 2.342 100 A HA 0.619 4.952 4.320 0.021 0.000 0.323 100 A C -0.702 176.764 177.584 -0.197 0.000 1.125 100 A CA -0.784 51.161 52.037 -0.153 0.000 0.785 100 A CB 1.054 19.971 19.000 -0.137 0.000 1.221 100 A HN -0.012 nan 8.150 nan 0.000 0.463 101 R N 1.521 121.832 120.500 -0.315 0.000 2.439 101 R HA 0.585 4.937 4.340 0.021 0.000 0.310 101 R C -1.133 174.818 176.300 -0.581 0.000 0.955 101 R CA -0.311 55.387 56.100 -0.669 0.000 0.853 101 R CB 1.619 31.123 30.300 -1.326 0.000 1.171 101 R HN 0.706 nan 8.270 nan 0.000 0.449 102 T N 1.341 115.672 114.554 -0.372 0.000 2.823 102 T HA 0.666 5.028 4.350 0.021 0.000 0.279 102 T C -0.483 174.298 174.700 0.134 0.000 0.998 102 T CA -0.546 61.504 62.100 -0.083 0.000 0.994 102 T CB 1.814 70.656 68.868 -0.044 0.000 0.960 102 T HN 0.590 nan 8.240 nan 0.000 0.448 103 A N 2.909 125.899 122.820 0.284 0.000 2.331 103 A HA 0.608 4.941 4.320 0.021 0.000 0.320 103 A C -0.124 177.635 177.584 0.292 0.000 1.138 103 A CA -0.769 51.487 52.037 0.366 0.000 0.790 103 A CB 1.010 20.234 19.000 0.374 0.000 1.206 103 A HN 0.783 nan 8.150 nan 0.000 0.470 104 Q N 1.604 121.589 119.800 0.308 0.000 2.304 104 Q HA 0.450 4.803 4.340 0.021 0.000 0.260 104 Q C -0.009 176.121 176.000 0.218 0.000 0.965 104 Q CA 0.255 56.252 55.803 0.322 0.000 0.898 104 Q CB 0.543 29.404 28.738 0.204 0.000 1.196 104 Q HN 0.843 nan 8.270 nan 0.000 0.402 105 T N 0.709 115.364 114.554 0.168 0.000 2.888 105 T HA 0.575 4.937 4.350 0.021 0.000 0.288 105 T C -2.698 171.957 174.700 -0.075 0.000 1.063 105 T CA -2.270 59.874 62.100 0.073 0.000 1.010 105 T CB 1.674 70.618 68.868 0.128 0.000 1.214 105 T HN 0.411 nan 8.240 nan 0.000 0.533 106 P HA 0.445 nan 4.420 nan 0.000 0.238 106 P C 0.580 177.824 177.300 -0.093 0.000 1.794 106 P CA 0.832 63.795 63.100 -0.228 0.000 1.088 106 P CB -0.202 31.259 31.700 -0.398 0.000 1.923 107 G N 1.781 110.561 108.800 -0.035 0.000 2.796 107 G HA2 -0.103 3.869 3.960 0.021 0.000 0.571 107 G HA3 -0.103 3.869 3.960 0.021 0.000 0.571 107 G C 1.013 175.917 174.900 0.007 0.000 1.370 107 G CA -0.503 44.595 45.100 -0.002 0.000 0.856 107 G HN 0.398 nan 8.290 nan 0.000 0.538 108 G N -1.445 107.344 108.800 -0.018 0.000 2.422 108 G HA2 0.119 4.092 3.960 0.021 0.000 0.218 108 G HA3 0.119 4.092 3.960 0.021 0.000 0.218 108 G C 1.816 176.730 174.900 0.023 0.000 1.140 108 G CA 2.355 47.436 45.100 -0.031 0.000 0.775 108 G HN 1.246 nan 8.290 nan 0.000 0.545 109 T N 0.992 115.581 114.554 0.060 0.000 2.777 109 T HA -0.022 4.340 4.350 0.021 0.000 0.266 109 T C 2.515 177.264 174.700 0.082 0.000 1.040 109 T CA 1.276 63.457 62.100 0.135 0.000 1.141 109 T CB -0.483 68.496 68.868 0.184 0.000 0.868 109 T HN 0.323 nan 8.240 nan 0.000 0.444 110 G N 1.091 109.922 108.800 0.053 0.000 2.432 110 G HA2 -0.029 3.944 3.960 0.021 0.000 0.219 110 G HA3 -0.029 3.944 3.960 0.021 0.000 0.219 110 G C 1.792 176.756 174.900 0.107 0.000 1.135 110 G CA 0.860 45.995 45.100 0.058 0.000 0.767 110 G HN 0.580 nan 8.290 nan 0.000 0.550 111 A N 0.598 123.476 122.820 0.097 0.000 1.898 111 A HA 0.118 4.451 4.320 0.021 0.000 0.216 111 A C 2.411 180.077 177.584 0.137 0.000 1.181 111 A CA 1.191 53.301 52.037 0.122 0.000 0.620 111 A CB -0.367 18.694 19.000 0.100 0.000 0.819 111 A HN 0.351 nan 8.150 nan 0.000 0.442 112 L N -1.242 120.053 121.223 0.119 0.000 2.093 112 L HA -0.138 4.215 4.340 0.021 0.000 0.208 112 L C 2.732 179.636 176.870 0.057 0.000 1.085 112 L CA 1.523 56.429 54.840 0.110 0.000 0.755 112 L CB -0.388 41.709 42.059 0.064 0.000 0.904 112 L HN 0.353 nan 8.230 nan 0.000 0.435 113 R N 0.257 120.783 120.500 0.042 0.000 2.075 113 R HA -0.101 4.252 4.340 0.021 0.000 0.232 113 R C 2.045 178.415 176.300 0.117 0.000 1.126 113 R CA 1.579 57.705 56.100 0.044 0.000 0.963 113 R CB -0.869 29.462 30.300 0.051 0.000 0.858 113 R HN 0.089 nan 8.270 nan 0.000 0.435 114 V N 0.967 120.972 119.914 0.152 0.000 2.343 114 V HA -0.207 3.926 4.120 0.021 0.000 0.247 114 V C 2.373 178.595 176.094 0.214 0.000 1.051 114 V CA 1.964 64.366 62.300 0.170 0.000 1.036 114 V CB -1.000 30.929 31.823 0.176 0.000 0.654 114 V HN 0.537 nan 8.190 nan 0.000 0.451 115 A N -0.010 122.947 122.820 0.228 0.000 1.877 115 A HA -0.121 4.211 4.320 0.021 0.000 0.216 115 A C 2.440 180.243 177.584 0.366 0.000 1.186 115 A CA 2.136 54.356 52.037 0.306 0.000 0.620 115 A CB -0.841 18.334 19.000 0.291 0.000 0.822 115 A HN 0.570 nan 8.150 nan 0.000 0.443 116 A N -0.073 122.939 122.820 0.320 0.000 1.902 116 A HA -0.198 4.135 4.320 0.021 0.000 0.217 116 A C 1.804 179.515 177.584 0.212 0.000 1.181 116 A CA 1.980 54.205 52.037 0.314 0.000 0.623 116 A CB -0.607 18.567 19.000 0.290 0.000 0.818 116 A HN 0.459 nan 8.150 nan 0.000 0.443 117 D N -1.191 119.317 120.400 0.180 0.000 2.117 117 D HA -0.111 4.542 4.640 0.021 0.000 0.198 117 D C 1.625 178.013 176.300 0.146 0.000 0.982 117 D CA 1.264 55.342 54.000 0.130 0.000 0.828 117 D CB -0.457 40.408 40.800 0.109 0.000 0.967 117 D HN 0.474 nan 8.370 nan 0.000 0.464 118 F N 1.484 121.478 119.950 0.073 0.000 2.069 118 F HA -0.162 4.378 4.527 0.022 0.000 0.298 118 F C 2.074 177.919 175.800 0.075 0.000 1.113 118 F CA 1.280 59.320 58.000 0.068 0.000 1.214 118 F CB -0.447 38.606 39.000 0.087 0.000 0.978 118 F HN -0.117 nan 8.300 nan 0.000 0.474 119 L N 0.257 121.476 121.223 -0.007 0.000 1.994 119 L HA -0.218 4.135 4.340 0.021 0.000 0.208 119 L C 2.912 179.711 176.870 -0.119 0.000 1.071 119 L CA 1.374 56.146 54.840 -0.113 0.000 0.745 119 L CB -1.438 40.682 42.059 0.102 0.000 0.892 119 L HN 0.287 nan 8.230 nan 0.000 0.431 120 A N 1.105 123.913 122.820 -0.020 0.000 1.927 120 A HA -0.271 4.062 4.320 0.021 0.000 0.220 120 A C 2.241 179.793 177.584 -0.054 0.000 1.185 120 A CA 2.525 54.553 52.037 -0.016 0.000 0.639 120 A CB -0.515 18.500 19.000 0.025 0.000 0.820 120 A HN 0.613 nan 8.150 nan 0.000 0.451 121 K N -1.919 118.431 120.400 -0.082 0.000 2.361 121 K HA 0.182 4.515 4.320 0.021 0.000 0.194 121 K C 0.621 177.138 176.600 -0.138 0.000 1.032 121 K CA 1.064 57.300 56.287 -0.085 0.000 1.048 121 K CB -0.048 32.423 32.500 -0.047 0.000 0.842 121 K HN 0.433 nan 8.250 nan 0.000 0.526 122 N N 0.588 119.127 118.700 -0.268 0.000 2.181 122 N HA 0.012 4.765 4.740 0.021 0.000 0.207 122 N C -0.535 174.824 175.510 -0.252 0.000 1.182 122 N CA 0.269 53.136 53.050 -0.305 0.000 0.893 122 N CB 1.461 39.630 38.487 -0.530 0.000 1.032 122 N HN 0.338 nan 8.380 nan 0.000 0.513 123 T N -3.096 111.330 114.554 -0.213 0.000 2.742 123 T HA 0.331 4.694 4.350 0.021 0.000 0.282 123 T C 0.479 175.145 174.700 -0.057 0.000 1.025 123 T CA -0.681 61.352 62.100 -0.112 0.000 1.020 123 T CB 1.273 70.083 68.868 -0.097 0.000 1.317 123 T HN -0.079 nan 8.240 nan 0.000 0.538 124 S N -0.435 115.255 115.700 -0.017 0.000 2.660 124 S HA 0.294 4.777 4.470 0.021 0.000 0.227 124 S C 0.487 175.093 174.600 0.009 0.000 0.948 124 S CA -0.579 57.620 58.200 -0.001 0.000 0.948 124 S CB -0.712 62.496 63.200 0.014 0.000 0.779 124 S HN 0.647 nan 8.310 nan 0.000 0.487 125 V N 3.416 123.333 119.914 0.005 0.000 2.599 125 V HA 0.239 4.372 4.120 0.021 0.000 0.300 125 V C 0.620 176.714 176.094 0.001 0.000 1.034 125 V CA 0.224 62.533 62.300 0.015 0.000 1.115 125 V CB -0.056 31.776 31.823 0.016 0.000 0.934 125 V HN 0.469 nan 8.190 nan 0.000 0.485 134 W N 3.756 124.881 121.300 -0.291 0.000 2.335 134 W HA 0.747 5.420 4.660 0.021 0.000 0.307 134 W C -0.207 176.210 176.519 -0.170 0.000 1.117 134 W CA -0.464 56.774 57.345 -0.179 0.000 1.228 134 W CB 1.705 31.059 29.460 -0.176 0.000 1.240 134 W HN 0.385 nan 8.180 nan 0.000 0.468 135 V N 3.635 123.493 119.914 -0.093 0.000 2.628 135 V HA 0.395 4.528 4.120 0.021 0.000 0.306 135 V C 0.323 176.026 176.094 -0.651 0.000 1.045 135 V CA -1.090 61.048 62.300 -0.269 0.000 0.905 135 V CB 1.821 33.543 31.823 -0.169 0.000 0.997 135 V HN 0.574 nan 8.190 nan 0.000 0.436 136 S N 2.898 118.063 115.700 -0.891 0.000 2.589 136 S HA 0.234 4.716 4.470 0.021 0.000 0.265 136 S C -0.157 174.201 174.600 -0.404 0.000 1.342 136 S CA -0.322 57.242 58.200 -1.060 0.000 1.005 136 S CB 0.522 63.298 63.200 -0.707 0.000 0.909 136 S HN 0.771 nan 8.310 nan 0.000 0.555 137 N N 2.232 120.793 118.700 -0.232 0.000 2.483 137 N HA 0.518 5.270 4.740 0.021 0.000 0.267 137 N C -2.658 172.883 175.510 0.051 0.000 0.998 137 N CA -2.021 50.997 53.050 -0.054 0.000 0.918 137 N CB 1.568 40.055 38.487 0.001 0.000 1.215 137 N HN 0.466 nan 8.380 nan 0.000 0.500 138 P HA 0.412 nan 4.420 nan 0.000 0.297 138 P C -0.750 176.507 177.300 -0.072 0.000 1.307 138 P CA -0.422 62.647 63.100 -0.052 0.000 0.773 138 P CB 1.571 33.210 31.700 -0.101 0.000 1.265 139 S N -2.194 113.465 115.700 -0.068 0.000 2.672 139 S HA 0.391 4.874 4.470 0.021 0.000 0.271 139 S C -1.922 172.709 174.600 0.052 0.000 1.171 139 S CA -0.637 57.571 58.200 0.014 0.000 0.817 139 S CB 0.049 63.369 63.200 0.199 0.000 1.150 139 S HN 0.444 nan 8.310 nan 0.000 0.478 140 W N 3.543 124.793 121.300 -0.084 0.000 2.322 140 W HA 0.328 5.001 4.660 0.021 0.000 0.328 140 W C -2.302 174.113 176.519 -0.174 0.000 1.395 140 W CA -1.308 55.904 57.345 -0.222 0.000 1.267 140 W CB 0.134 29.343 29.460 -0.419 0.000 1.259 140 W HN 0.530 nan 8.180 nan 0.000 0.560 141 P HA -0.289 nan 4.420 nan 0.000 0.217 141 P C 1.346 178.325 177.300 -0.536 0.000 1.151 141 P CA 2.109 64.984 63.100 -0.375 0.000 0.849 141 P CB 0.218 31.717 31.700 -0.334 0.000 0.787 142 N N -1.827 116.216 118.700 -1.094 0.000 2.573 142 N HA -0.129 4.624 4.740 0.021 0.000 0.187 142 N C 1.453 176.583 175.510 -0.633 0.000 1.107 142 N CA 0.786 53.208 53.050 -1.047 0.000 0.918 142 N CB -0.606 36.863 38.487 -1.697 0.000 0.966 142 N HN 0.323 nan 8.380 nan 0.000 0.448 143 H N -0.723 118.125 119.070 -0.370 0.000 2.293 143 H HA -0.057 4.512 4.556 0.021 0.000 0.300 143 H C 1.538 176.838 175.328 -0.046 0.000 1.082 143 H CA 1.208 57.213 56.048 -0.072 0.000 1.308 143 H CB 0.325 30.181 29.762 0.158 0.000 1.375 143 H HN 0.014 nan 8.280 nan 0.000 0.495 144 K N 0.372 120.830 120.400 0.096 0.000 2.032 144 K HA -0.099 4.234 4.320 0.021 0.000 0.209 144 K C 2.397 178.988 176.600 -0.014 0.000 1.048 144 K CA 1.453 57.777 56.287 0.061 0.000 0.927 144 K CB -0.360 32.131 32.500 -0.016 0.000 0.712 144 K HN 0.102 nan 8.250 nan 0.000 0.441 145 S N 0.277 115.909 115.700 -0.114 0.000 2.353 145 S HA -0.151 4.332 4.470 0.021 0.000 0.222 145 S C 2.112 176.619 174.600 -0.155 0.000 1.035 145 S CA 1.519 59.635 58.200 -0.140 0.000 1.025 145 S CB -0.556 62.525 63.200 -0.198 0.000 0.902 145 S HN 0.031 nan 8.310 nan 0.000 0.440 146 V N 1.362 121.122 119.914 -0.257 0.000 2.252 146 V HA -0.204 3.929 4.120 0.021 0.000 0.249 146 V C 2.071 177.974 176.094 -0.318 0.000 1.056 146 V CA 1.927 64.025 62.300 -0.338 0.000 1.022 146 V CB -0.942 30.584 31.823 -0.494 0.000 0.641 146 V HN 0.389 nan 8.190 nan 0.000 0.445 147 F N 0.657 120.610 119.950 0.004 0.000 2.186 147 F HA -0.096 4.444 4.527 0.022 0.000 0.299 147 F C 2.211 177.995 175.800 -0.027 0.000 1.090 147 F CA 1.566 59.560 58.000 -0.009 0.000 1.307 147 F CB -1.178 37.804 39.000 -0.030 0.000 1.019 147 F HN 0.213 nan 8.300 nan 0.000 0.489 148 N N -0.272 118.485 118.700 0.095 0.000 2.188 148 N HA -0.165 4.587 4.740 0.021 0.000 0.184 148 N C 1.937 177.454 175.510 0.012 0.000 1.018 148 N CA 1.216 54.287 53.050 0.035 0.000 0.858 148 N CB -0.201 38.285 38.487 -0.002 0.000 0.989 148 N HN 0.254 nan 8.380 nan 0.000 0.426 149 S N 0.296 115.989 115.700 -0.010 0.000 2.474 149 S HA 0.036 4.519 4.470 0.021 0.000 0.235 149 S C 1.763 176.367 174.600 0.006 0.000 0.997 149 S CA 0.679 58.870 58.200 -0.015 0.000 0.949 149 S CB -0.011 63.167 63.200 -0.036 0.000 0.766 149 S HN 0.304 nan 8.310 nan 0.000 0.517 150 A N 0.468 123.306 122.820 0.031 0.000 2.251 150 A HA 0.598 4.931 4.320 0.021 0.000 0.209 150 A C 1.737 179.348 177.584 0.046 0.000 1.187 150 A CA 0.493 52.561 52.037 0.052 0.000 0.823 150 A CB -0.887 18.172 19.000 0.098 0.000 0.846 150 A HN 1.489 nan 8.150 nan 0.000 0.486 151 G N -1.822 106.999 108.800 0.036 0.000 2.175 151 G HA2 -0.164 3.808 3.960 0.021 0.000 0.244 151 G HA3 -0.164 3.808 3.960 0.021 0.000 0.244 151 G C 0.009 174.922 174.900 0.020 0.000 0.982 151 G CA 0.249 45.361 45.100 0.021 0.000 0.641 151 G HN 0.268 nan 8.290 nan 0.000 0.527 155 V N 4.416 124.215 119.914 -0.192 0.000 2.448 155 V HA 0.611 4.744 4.120 0.021 0.000 0.295 155 V C -0.157 175.712 176.094 -0.374 0.000 1.025 155 V CA -0.708 61.434 62.300 -0.263 0.000 0.859 155 V CB 1.505 33.259 31.823 -0.115 0.000 0.988 155 V HN 0.509 nan 8.190 nan 0.000 0.431 156 R N 2.985 123.102 120.500 -0.638 0.000 2.778 156 R HA 0.638 4.991 4.340 0.021 0.000 0.277 156 R C -0.638 175.346 176.300 -0.525 0.000 0.977 156 R CA -0.710 54.915 56.100 -0.792 0.000 0.950 156 R CB 2.516 31.825 30.300 -1.652 0.000 1.165 156 R HN 0.720 nan 8.270 nan 0.000 0.474 157 E N 1.417 121.478 120.200 -0.231 0.000 2.212 157 E HA 0.335 4.697 4.350 0.021 0.000 0.270 157 E C -1.014 175.756 176.600 0.283 0.000 0.956 157 E CA -0.751 55.633 56.400 -0.027 0.000 0.825 157 E CB 1.646 31.309 29.700 -0.061 0.000 1.167 157 E HN 0.430 nan 8.360 nan 0.000 0.400 158 Y N -0.918 119.512 120.300 0.218 0.000 2.446 158 Y HA 0.720 5.282 4.550 0.021 0.000 0.345 158 Y C -0.376 175.605 175.900 0.135 0.000 0.984 158 Y CA -1.605 56.604 58.100 0.181 0.000 1.058 158 Y CB 0.688 39.200 38.460 0.085 0.000 1.220 158 Y HN 0.509 nan 8.280 nan 0.000 0.455 159 A N 2.498 125.499 122.820 0.301 0.000 2.483 159 A HA 0.345 4.678 4.320 0.021 0.000 0.238 159 A C -0.711 177.080 177.584 0.345 0.000 1.070 159 A CA 0.524 52.696 52.037 0.224 0.000 0.770 159 A CB -0.108 18.973 19.000 0.133 0.000 1.008 159 A HN 1.091 nan 8.150 nan 0.000 0.497 160 Y N 0.400 120.764 120.300 0.106 0.000 3.315 160 Y HA 0.209 4.772 4.550 0.021 0.000 0.189 160 Y C -0.161 175.796 175.900 0.096 0.000 0.984 160 Y CA 0.049 58.206 58.100 0.096 0.000 1.679 160 Y CB 0.036 38.498 38.460 0.003 0.000 1.450 160 Y HN 0.666 nan 8.280 nan 0.000 0.351 161 Y N 2.799 123.185 120.300 0.144 0.000 2.301 161 Y HA 0.381 4.944 4.550 0.022 0.000 0.325 161 Y C -0.546 175.366 175.900 0.019 0.000 1.203 161 Y CA -0.664 57.477 58.100 0.068 0.000 1.255 161 Y CB 0.798 39.358 38.460 0.166 0.000 1.232 161 Y HN 0.128 nan 8.280 nan 0.000 0.501 162 D N 4.471 124.490 120.400 -0.635 0.000 2.477 162 D HA 0.296 4.948 4.640 0.021 0.000 0.239 162 D C 0.598 176.368 176.300 -0.883 0.000 1.102 162 D CA 0.176 53.850 54.000 -0.545 0.000 0.901 162 D CB 1.091 41.654 40.800 -0.395 0.000 1.026 162 D HN 0.808 nan 8.370 nan 0.000 0.515 163 A N 3.822 126.310 122.820 -0.552 0.000 1.986 163 A HA -0.220 4.112 4.320 0.021 0.000 0.220 163 A C 1.831 179.077 177.584 -0.563 0.000 1.171 163 A CA 1.463 53.282 52.037 -0.364 0.000 0.640 163 A CB -0.152 18.821 19.000 -0.045 0.000 0.811 163 A HN 0.640 nan 8.150 nan 0.000 0.451 164 E N -0.682 119.218 120.200 -0.500 0.000 2.033 164 E HA -0.124 4.239 4.350 0.021 0.000 0.189 164 E C 1.515 177.704 176.600 -0.685 0.000 0.979 164 E CA 1.339 57.450 56.400 -0.482 0.000 0.802 164 E CB -0.192 29.347 29.700 -0.267 0.000 0.763 164 E HN 0.746 nan 8.360 nan 0.000 0.449 165 N N -0.443 117.916 118.700 -0.569 0.000 2.422 165 N HA 0.012 4.765 4.740 0.021 0.000 0.181 165 N C -0.736 174.521 175.510 -0.421 0.000 1.080 165 N CA 0.177 52.976 53.050 -0.418 0.000 0.893 165 N CB 0.180 38.526 38.487 -0.236 0.000 0.973 165 N HN 0.189 nan 8.380 nan 0.000 0.456 166 H N -1.157 117.640 119.070 -0.455 0.000 2.770 166 H HA -0.167 4.402 4.556 0.021 0.000 0.309 166 H C -0.368 174.861 175.328 -0.164 0.000 1.206 166 H CA 0.779 56.573 56.048 -0.424 0.000 1.147 166 H CB -2.132 27.312 29.762 -0.530 0.000 1.422 166 H HN 0.357 nan 8.280 nan 0.000 0.420 167 T N -3.016 111.410 114.554 -0.213 0.000 2.716 167 T HA 0.558 4.920 4.350 0.021 0.000 0.286 167 T C -0.169 174.452 174.700 -0.132 0.000 1.052 167 T CA -1.261 60.796 62.100 -0.072 0.000 1.024 167 T CB 2.048 70.871 68.868 -0.076 0.000 1.349 167 T HN 0.195 nan 8.240 nan 0.000 0.525 168 L N 1.563 122.710 121.223 -0.127 0.000 2.281 168 L HA 0.385 4.738 4.340 0.021 0.000 0.285 168 L C -0.544 176.233 176.870 -0.155 0.000 1.074 168 L CA -0.433 54.258 54.840 -0.249 0.000 0.817 168 L CB 0.673 42.539 42.059 -0.322 0.000 1.168 168 L HN 0.752 nan 8.230 nan 0.000 0.434 169 D N 4.216 124.527 120.400 -0.149 0.000 2.517 169 D HA -0.037 4.615 4.640 0.021 0.000 0.220 169 D C 0.855 177.149 176.300 -0.010 0.000 1.158 169 D CA -0.062 53.897 54.000 -0.069 0.000 0.992 169 D CB 0.267 41.023 40.800 -0.073 0.000 1.058 169 D HN 0.446 nan 8.370 nan 0.000 0.516 170 F N 2.291 122.160 119.950 -0.136 0.000 2.161 170 F HA -0.187 4.353 4.527 0.021 0.000 0.300 170 F C 1.738 177.506 175.800 -0.052 0.000 1.089 170 F CA 1.394 59.332 58.000 -0.104 0.000 1.282 170 F CB 0.256 39.199 39.000 -0.096 0.000 1.010 170 F HN 0.340 nan 8.300 nan 0.000 0.485 171 D N -0.135 120.247 120.400 -0.030 0.000 2.117 171 D HA -0.143 4.509 4.640 0.021 0.000 0.198 171 D C 2.362 178.597 176.300 -0.109 0.000 0.982 171 D CA 1.394 55.339 54.000 -0.092 0.000 0.828 171 D CB -0.431 40.356 40.800 -0.021 0.000 0.967 171 D HN 0.354 nan 8.370 nan 0.000 0.464 172 A N 1.340 124.121 122.820 -0.066 0.000 1.933 172 A HA -0.140 4.192 4.320 0.021 0.000 0.218 172 A C 2.282 179.840 177.584 -0.043 0.000 1.175 172 A CA 0.833 52.847 52.037 -0.038 0.000 0.628 172 A CB -0.797 18.197 19.000 -0.010 0.000 0.814 172 A HN 0.239 nan 8.150 nan 0.000 0.444 173 L N -0.374 120.802 121.223 -0.078 0.000 1.994 173 L HA -0.175 4.178 4.340 0.021 0.000 0.208 173 L C 2.328 179.087 176.870 -0.185 0.000 1.071 173 L CA 1.492 56.289 54.840 -0.070 0.000 0.745 173 L CB -0.252 41.751 42.059 -0.094 0.000 0.892 173 L HN 0.311 nan 8.230 nan 0.000 0.431 174 I N 0.471 120.853 120.570 -0.314 0.000 2.127 174 I HA -0.320 3.863 4.170 0.021 0.000 0.241 174 I C 2.329 178.366 176.117 -0.133 0.000 1.075 174 I CA 1.444 62.590 61.300 -0.256 0.000 1.334 174 I CB -1.765 36.042 38.000 -0.322 0.000 1.040 174 I HN 0.428 nan 8.210 nan 0.000 0.405 175 N N 1.315 119.949 118.700 -0.111 0.000 2.036 175 N HA -0.178 4.574 4.740 0.021 0.000 0.195 175 N C 2.039 177.514 175.510 -0.059 0.000 1.037 175 N CA 2.138 55.149 53.050 -0.064 0.000 0.855 175 N CB -0.679 37.782 38.487 -0.043 0.000 1.033 175 N HN 0.459 nan 8.380 nan 0.000 0.423 176 S N 0.761 116.431 115.700 -0.050 0.000 2.399 176 S HA -0.040 4.443 4.470 0.021 0.000 0.231 176 S C 2.006 176.486 174.600 -0.200 0.000 1.022 176 S CA 0.671 58.849 58.200 -0.037 0.000 0.983 176 S CB -0.666 62.576 63.200 0.071 0.000 0.803 176 S HN 0.262 nan 8.310 nan 0.000 0.480 177 L N 1.430 122.486 121.223 -0.278 0.000 2.551 177 L HA 0.081 4.434 4.340 0.021 0.000 0.228 177 L C 1.747 178.462 176.870 -0.258 0.000 1.153 177 L CA 0.296 54.826 54.840 -0.516 0.000 0.851 177 L CB -0.595 41.150 42.059 -0.524 0.000 0.959 177 L HN 0.290 nan 8.230 nan 0.000 0.451 178 N N 0.099 118.728 118.700 -0.118 0.000 2.459 178 N HA -0.173 4.579 4.740 0.021 0.000 0.181 178 N C 1.607 177.086 175.510 -0.052 0.000 1.046 178 N CA 0.706 53.744 53.050 -0.020 0.000 0.904 178 N CB 0.167 38.645 38.487 -0.016 0.000 0.964 178 N HN 0.406 nan 8.380 nan 0.000 0.444 179 E N 0.060 120.169 120.200 -0.153 0.000 2.435 179 E HA 0.141 4.503 4.350 0.021 0.000 0.195 179 E C -0.114 176.410 176.600 -0.126 0.000 1.029 179 E CA -0.208 56.150 56.400 -0.070 0.000 0.865 179 E CB 0.184 29.913 29.700 0.050 0.000 0.833 179 E HN 0.198 nan 8.360 nan 0.000 0.510 180 A N 1.545 124.074 122.820 -0.485 0.000 2.404 180 A HA 0.151 4.483 4.320 0.021 0.000 0.273 180 A C -0.236 177.379 177.584 0.051 0.000 1.144 180 A CA -0.219 51.485 52.037 -0.555 0.000 0.806 180 A CB 0.328 18.482 19.000 -1.409 0.000 1.080 180 A HN 0.241 nan 8.150 nan 0.000 0.509 181 Q N 1.132 121.028 119.800 0.160 0.000 2.199 181 Q HA 0.574 4.927 4.340 0.021 0.000 0.232 181 Q C 0.339 176.503 176.000 0.273 0.000 0.969 181 Q CA -0.524 55.401 55.803 0.204 0.000 0.925 181 Q CB 1.188 30.023 28.738 0.162 0.000 1.198 181 Q HN 0.882 nan 8.270 nan 0.000 0.494 182 A N 0.293 123.237 122.820 0.206 0.000 2.511 182 A HA 0.428 4.760 4.320 0.021 0.000 0.242 182 A C 1.071 178.766 177.584 0.184 0.000 1.069 182 A CA 0.746 52.900 52.037 0.194 0.000 0.763 182 A CB -0.731 18.331 19.000 0.103 0.000 1.001 182 A HN 0.968 nan 8.150 nan 0.000 0.498 183 G N 1.872 110.795 108.800 0.205 0.000 2.195 183 G HA2 -0.178 3.795 3.960 0.021 0.000 0.246 183 G HA3 -0.178 3.795 3.960 0.021 0.000 0.246 183 G C -0.070 174.930 174.900 0.167 0.000 0.984 183 G CA 0.325 45.523 45.100 0.163 0.000 0.633 183 G HN 0.814 nan 8.290 nan 0.000 0.525 184 D N 0.042 120.569 120.400 0.212 0.000 2.313 184 D HA 0.542 5.194 4.640 0.021 0.000 0.247 184 D C 0.521 176.914 176.300 0.156 0.000 1.094 184 D CA -0.177 53.938 54.000 0.191 0.000 0.925 184 D CB 1.793 42.751 40.800 0.263 0.000 1.188 184 D HN 0.118 nan 8.370 nan 0.000 0.430 185 V N 1.997 121.964 119.914 0.089 0.000 2.481 185 V HA 0.311 4.444 4.120 0.021 0.000 0.286 185 V C 0.007 176.071 176.094 -0.049 0.000 1.042 185 V CA -0.556 61.755 62.300 0.017 0.000 0.928 185 V CB 1.706 33.481 31.823 -0.080 0.000 0.986 185 V HN 0.229 nan 8.190 nan 0.000 0.462 186 V N 5.978 125.812 119.914 -0.134 0.000 2.444 186 V HA 0.377 4.510 4.120 0.021 0.000 0.294 186 V C -0.291 175.504 176.094 -0.499 0.000 1.022 186 V CA -0.643 61.433 62.300 -0.374 0.000 0.850 186 V CB 1.766 33.174 31.823 -0.692 0.000 0.992 186 V HN 0.602 nan 8.190 nan 0.000 0.426 187 L N 5.956 126.905 121.223 -0.457 0.000 2.276 187 L HA 0.614 4.966 4.340 0.021 0.000 0.286 187 L C -1.293 175.279 176.870 -0.497 0.000 1.061 187 L CA 0.391 54.983 54.840 -0.412 0.000 0.807 187 L CB 0.804 42.648 42.059 -0.358 0.000 1.177 187 L HN 0.495 nan 8.230 nan 0.000 0.429 188 F N 3.350 123.138 119.950 -0.271 0.000 2.532 188 F HA 0.427 4.966 4.527 0.020 0.000 0.321 188 F C 0.492 176.233 175.800 -0.097 0.000 1.089 188 F CA -0.718 57.160 58.000 -0.204 0.000 0.926 188 F CB 1.309 39.877 39.000 -0.720 0.000 1.168 188 F HN 0.402 nan 8.300 nan 0.000 0.459 189 H N 1.743 120.970 119.070 0.262 0.000 2.668 189 H HA 0.151 4.720 4.556 0.021 0.000 0.303 189 H C 1.000 176.475 175.328 0.245 0.000 1.074 189 H CA 0.244 56.404 56.048 0.187 0.000 1.406 189 H CB 1.621 31.483 29.762 0.168 0.000 1.442 189 H HN 0.959 nan 8.280 nan 0.000 0.482 190 G N 3.087 111.856 108.800 -0.051 0.000 2.446 190 G HA2 -0.189 3.784 3.960 0.021 0.000 0.217 190 G HA3 -0.189 3.784 3.960 0.021 0.000 0.217 190 G C 0.623 175.429 174.900 -0.157 0.000 1.168 190 G CA 1.223 45.953 45.100 -0.616 0.000 0.771 190 G HN 0.768 nan 8.290 nan 0.000 0.551 191 C N -5.300 113.985 119.300 -0.025 0.000 3.306 191 C HA 0.513 4.986 4.460 0.021 0.000 0.335 191 C C 0.469 175.604 174.990 0.241 0.000 1.382 191 C CA -0.909 58.243 59.018 0.224 0.000 1.254 191 C CB 0.696 28.580 27.740 0.239 0.000 1.555 191 C HN 0.942 nan 8.230 nan 0.000 0.463 192 C N 2.251 121.687 119.300 0.227 0.000 3.727 192 C HA -0.134 4.338 4.460 0.021 0.000 0.293 192 C C 0.635 175.699 174.990 0.123 0.000 1.339 192 C CA 1.181 60.273 59.018 0.124 0.000 2.150 192 C CB -3.357 24.374 27.740 -0.014 0.000 1.383 192 C HN 1.244 nan 8.230 nan 0.000 0.614 193 H N 1.851 120.960 119.070 0.064 0.000 3.214 193 H HA -0.019 4.549 4.556 0.021 0.000 0.291 193 H C 0.589 175.821 175.328 -0.160 0.000 0.926 193 H CA 1.261 57.228 56.048 -0.136 0.000 1.409 193 H CB 0.469 30.099 29.762 -0.221 0.000 1.406 193 H HN 0.692 nan 8.280 nan 0.000 0.561 194 N N 7.200 125.603 118.700 -0.496 0.000 2.422 194 N HA 0.110 4.863 4.740 0.021 0.000 0.266 194 N C -2.002 173.143 175.510 -0.608 0.000 1.007 194 N CA -2.155 50.709 53.050 -0.309 0.000 0.941 194 N CB 1.468 39.941 38.487 -0.024 0.000 1.115 194 N HN 0.423 nan 8.380 nan 0.000 0.492 195 P HA 0.072 nan 4.420 nan 0.000 0.264 195 P C 0.892 177.840 177.300 -0.586 0.000 1.259 195 P CA 0.375 63.086 63.100 -0.649 0.000 0.841 195 P CB 0.265 31.445 31.700 -0.866 0.000 1.232 196 T N -3.362 110.909 114.554 -0.471 0.000 2.833 196 T HA 0.028 4.391 4.350 0.021 0.000 0.269 196 T C 1.811 176.541 174.700 0.050 0.000 1.054 196 T CA 1.682 63.586 62.100 -0.326 0.000 1.135 196 T CB -1.482 67.220 68.868 -0.277 0.000 0.869 196 T HN 0.204 nan 8.240 nan 0.000 0.466 197 G N 1.177 110.057 108.800 0.133 0.000 2.184 197 G HA2 -0.188 3.784 3.960 0.021 0.000 0.264 197 G HA3 -0.188 3.784 3.960 0.021 0.000 0.264 197 G C 0.042 175.066 174.900 0.207 0.000 0.975 197 G CA 0.153 45.357 45.100 0.173 0.000 0.642 197 G HN 0.619 nan 8.290 nan 0.000 0.536 198 I N 1.769 122.477 120.570 0.230 0.000 2.315 198 I HA 0.439 4.622 4.170 0.021 0.000 0.291 198 I C -0.483 175.767 176.117 0.221 0.000 1.006 198 I CA -0.829 60.600 61.300 0.215 0.000 1.265 198 I CB 1.107 39.239 38.000 0.219 0.000 1.387 198 I HN -0.044 nan 8.210 nan 0.000 0.475 199 D N 7.813 128.319 120.400 0.177 0.000 2.340 199 D HA 0.486 5.139 4.640 0.021 0.000 0.240 199 D C -2.281 174.024 176.300 0.008 0.000 1.001 199 D CA -1.113 52.998 54.000 0.185 0.000 0.888 199 D CB 1.949 42.916 40.800 0.277 0.000 1.310 199 D HN 0.274 nan 8.370 nan 0.000 0.474 200 P HA 0.099 nan 4.420 nan 0.000 0.275 200 P C 0.031 177.156 177.300 -0.292 0.000 1.228 200 P CA -0.315 62.522 63.100 -0.439 0.000 0.786 200 P CB 0.402 31.590 31.700 -0.855 0.000 0.927 201 T N -0.174 114.254 114.554 -0.209 0.000 2.802 201 T HA 0.000 4.363 4.350 0.021 0.000 0.305 201 T C 1.301 176.061 174.700 0.099 0.000 1.053 201 T CA -0.643 61.438 62.100 -0.032 0.000 1.058 201 T CB 0.190 69.009 68.868 -0.083 0.000 0.988 201 T HN 0.236 nan 8.240 nan 0.000 0.539 202 L N 0.430 121.780 121.223 0.213 0.000 2.079 202 L HA -0.062 4.291 4.340 0.021 0.000 0.210 202 L C 2.549 179.548 176.870 0.214 0.000 1.081 202 L CA 1.986 57.008 54.840 0.303 0.000 0.752 202 L CB -1.252 40.923 42.059 0.193 0.000 0.896 202 L HN 0.944 nan 8.230 nan 0.000 0.433 203 E N -0.488 119.762 120.200 0.083 0.000 2.072 203 E HA -0.271 4.091 4.350 0.021 0.000 0.191 203 E C 1.995 178.592 176.600 -0.005 0.000 0.985 203 E CA 1.647 58.065 56.400 0.030 0.000 0.801 203 E CB -0.179 29.508 29.700 -0.023 0.000 0.750 203 E HN 0.739 nan 8.360 nan 0.000 0.452 204 Q N -0.810 118.899 119.800 -0.151 0.000 2.167 204 Q HA -0.129 4.224 4.340 0.021 0.000 0.202 204 Q C 1.961 177.983 176.000 0.037 0.000 0.970 204 Q CA 1.484 57.080 55.803 -0.345 0.000 0.855 204 Q CB -0.207 28.030 28.738 -0.835 0.000 0.911 204 Q HN 0.415 nan 8.270 nan 0.000 0.438 205 W N 1.110 122.474 121.300 0.108 0.000 2.381 205 W HA -0.177 4.496 4.660 0.021 0.000 0.301 205 W C 2.284 178.923 176.519 0.201 0.000 1.205 205 W CA 0.702 58.191 57.345 0.239 0.000 1.285 205 W CB 0.143 29.745 29.460 0.236 0.000 1.133 205 W HN 0.202 nan 8.180 nan 0.000 0.521 206 Q N -0.770 119.239 119.800 0.349 0.000 2.119 206 Q HA -0.157 4.196 4.340 0.021 0.000 0.201 206 Q C 1.983 178.051 176.000 0.113 0.000 0.972 206 Q CA 1.946 57.853 55.803 0.172 0.000 0.847 206 Q CB -0.514 28.294 28.738 0.118 0.000 0.903 206 Q HN 0.211 nan 8.270 nan 0.000 0.433 207 T N 1.328 115.980 114.554 0.165 0.000 2.737 207 T HA -0.082 4.280 4.350 0.021 0.000 0.265 207 T C 1.865 176.670 174.700 0.176 0.000 1.038 207 T CA 0.794 62.996 62.100 0.170 0.000 1.144 207 T CB -0.178 68.858 68.868 0.280 0.000 0.866 207 T HN 0.164 nan 8.240 nan 0.000 0.434 208 L N 0.793 122.196 121.223 0.300 0.000 2.083 208 L HA -0.112 4.241 4.340 0.021 0.000 0.209 208 L C 3.015 179.928 176.870 0.071 0.000 1.083 208 L CA 1.159 56.206 54.840 0.344 0.000 0.752 208 L CB -0.649 41.742 42.059 0.552 0.000 0.899 208 L HN 0.252 nan 8.230 nan 0.000 0.433 209 A N -0.366 122.260 122.820 -0.324 0.000 1.877 209 A HA -0.260 4.073 4.320 0.021 0.000 0.216 209 A C 2.213 179.587 177.584 -0.351 0.000 1.186 209 A CA 1.689 53.198 52.037 -0.879 0.000 0.620 209 A CB -0.452 18.120 19.000 -0.712 0.000 0.822 209 A HN 0.495 nan 8.150 nan 0.000 0.443 210 Q N -1.261 118.416 119.800 -0.205 0.000 2.123 210 Q HA -0.054 4.298 4.340 0.021 0.000 0.199 210 Q C 2.034 177.914 176.000 -0.201 0.000 0.966 210 Q CA 1.151 56.847 55.803 -0.178 0.000 0.845 210 Q CB -0.255 28.418 28.738 -0.108 0.000 0.907 210 Q HN 0.545 nan 8.270 nan 0.000 0.439 211 L N 0.281 121.397 121.223 -0.179 0.000 2.056 211 L HA -0.127 4.225 4.340 0.021 0.000 0.207 211 L C 2.328 178.842 176.870 -0.592 0.000 1.078 211 L CA 1.710 56.376 54.840 -0.291 0.000 0.749 211 L CB -0.752 41.204 42.059 -0.171 0.000 0.901 211 L HN 0.067 nan 8.230 nan 0.000 0.433 212 S N -1.067 114.377 115.700 -0.428 0.000 2.359 212 S HA -0.169 4.314 4.470 0.021 0.000 0.224 212 S C 2.115 176.564 174.600 -0.251 0.000 1.035 212 S CA 1.870 59.864 58.200 -0.344 0.000 1.018 212 S CB -0.618 62.859 63.200 0.461 0.000 0.876 212 S HN 0.479 nan 8.310 nan 0.000 0.448 213 V N 0.284 120.048 119.914 -0.249 0.000 2.343 213 V HA -0.086 4.046 4.120 0.021 0.000 0.247 213 V C 2.300 178.237 176.094 -0.262 0.000 1.051 213 V CA 2.332 64.435 62.300 -0.328 0.000 1.036 213 V CB -1.201 30.352 31.823 -0.450 0.000 0.654 213 V HN 0.625 nan 8.190 nan 0.000 0.451 214 E N 0.291 120.318 120.200 -0.289 0.000 2.077 214 E HA -0.220 4.142 4.350 0.021 0.000 0.193 214 E C 2.064 178.499 176.600 -0.276 0.000 0.989 214 E CA 1.312 57.564 56.400 -0.246 0.000 0.800 214 E CB -0.010 29.556 29.700 -0.223 0.000 0.746 214 E HN 0.553 nan 8.360 nan 0.000 0.452 215 K N -0.764 119.355 120.400 -0.468 0.000 2.365 215 K HA 0.036 4.369 4.320 0.021 0.000 0.197 215 K C 1.104 177.515 176.600 -0.314 0.000 1.042 215 K CA 0.841 56.841 56.287 -0.478 0.000 0.987 215 K CB 0.543 32.521 32.500 -0.871 0.000 0.779 215 K HN 0.312 nan 8.250 nan 0.000 0.484 216 G N 1.706 110.348 108.800 -0.263 0.000 2.171 216 G HA2 -0.156 3.817 3.960 0.021 0.000 0.238 216 G HA3 -0.156 3.817 3.960 0.021 0.000 0.238 216 G C -0.432 174.581 174.900 0.189 0.000 1.039 216 G CA -0.298 44.794 45.100 -0.013 0.000 0.759 216 G HN 0.050 nan 8.290 nan 0.000 0.501 217 W N -0.717 120.672 121.300 0.148 0.000 2.215 217 W HA 0.674 5.347 4.660 0.021 0.000 0.342 217 W C 0.541 177.180 176.519 0.199 0.000 1.237 217 W CA -1.457 55.977 57.345 0.147 0.000 1.283 217 W CB 0.534 30.080 29.460 0.144 0.000 1.131 217 W HN 0.089 nan 8.180 nan 0.000 0.606 218 L N 5.282 126.743 121.223 0.396 0.000 2.283 218 L HA 0.362 4.715 4.340 0.021 0.000 0.281 218 L C -2.348 174.674 176.870 0.253 0.000 1.033 218 L CA -1.767 53.247 54.840 0.290 0.000 0.848 218 L CB 0.936 43.125 42.059 0.217 0.000 1.226 218 L HN -0.023 nan 8.230 nan 0.000 0.429 219 P HA 0.132 nan 4.420 nan 0.000 0.271 219 P C -1.006 176.419 177.300 0.207 0.000 1.220 219 P CA -0.288 62.975 63.100 0.272 0.000 0.768 219 P CB 0.748 32.639 31.700 0.317 0.000 0.848 220 L N 5.689 126.971 121.223 0.098 0.000 2.372 220 L HA 0.517 4.870 4.340 0.021 0.000 0.273 220 L C -1.663 175.247 176.870 0.065 0.000 0.989 220 L CA -0.849 54.063 54.840 0.120 0.000 0.841 220 L CB -0.105 41.985 42.059 0.052 0.000 1.225 220 L HN 0.150 nan 8.230 nan 0.000 0.414 221 F N 3.312 123.349 119.950 0.146 0.000 2.408 221 F HA 0.378 4.918 4.527 0.021 0.000 0.344 221 F C 0.496 176.366 175.800 0.116 0.000 1.112 221 F CA -0.102 57.978 58.000 0.133 0.000 1.096 221 F CB 1.297 40.383 39.000 0.143 0.000 1.129 221 F HN 0.458 nan 8.300 nan 0.000 0.486 222 D N 4.238 124.754 120.400 0.193 0.000 2.392 222 D HA 0.202 4.854 4.640 0.021 0.000 0.228 222 D C -1.403 174.926 176.300 0.048 0.000 1.074 222 D CA -0.250 53.814 54.000 0.106 0.000 0.838 222 D CB 0.334 41.135 40.800 0.002 0.000 1.067 222 D HN 0.193 nan 8.370 nan 0.000 0.511 223 F N 2.725 122.704 119.950 0.048 0.000 2.311 223 F HA 0.479 5.019 4.527 0.021 0.000 0.371 223 F C 0.872 176.617 175.800 -0.091 0.000 1.083 223 F CA -0.490 57.519 58.000 0.015 0.000 1.113 223 F CB 1.730 40.699 39.000 -0.051 0.000 1.349 223 F HN 0.533 nan 8.300 nan 0.000 0.470 224 A N 2.895 125.731 122.820 0.026 0.000 2.324 224 A HA 0.202 4.535 4.320 0.021 0.000 0.220 224 A C -0.063 177.294 177.584 -0.378 0.000 1.209 224 A CA 0.282 52.176 52.037 -0.237 0.000 0.918 224 A CB -0.037 18.691 19.000 -0.453 0.000 0.959 224 A HN 0.625 nan 8.150 nan 0.000 0.507 225 Y N 0.272 120.657 120.300 0.142 0.000 2.666 225 Y HA 0.307 4.870 4.550 0.022 0.000 0.264 225 Y C 0.504 176.651 175.900 0.411 0.000 1.054 225 Y CA -0.715 57.526 58.100 0.236 0.000 1.121 225 Y CB 0.142 38.651 38.460 0.082 0.000 1.190 225 Y HN 0.368 nan 8.280 nan 0.000 0.587 226 Q N 0.853 120.942 119.800 0.481 0.000 2.255 226 Q HA 0.339 4.691 4.340 0.021 0.000 0.280 226 Q C 1.128 177.300 176.000 0.286 0.000 1.068 226 Q CA 1.452 57.501 55.803 0.410 0.000 0.911 226 Q CB 0.252 29.136 28.738 0.243 0.000 1.157 226 Q HN 0.814 nan 8.270 nan 0.000 0.380 227 G N 3.386 112.303 108.800 0.195 0.000 2.195 227 G HA2 -0.258 3.714 3.960 0.021 0.000 0.224 227 G HA3 -0.258 3.714 3.960 0.021 0.000 0.224 227 G C 0.136 174.964 174.900 -0.119 0.000 0.990 227 G CA 0.031 45.119 45.100 -0.021 0.000 0.639 227 G HN 0.662 nan 8.290 nan 0.000 0.514 228 F N 1.190 121.203 119.950 0.104 0.000 2.776 228 F HA 0.560 5.099 4.527 0.019 0.000 0.300 228 F C 2.425 178.259 175.800 0.057 0.000 1.116 228 F CA 1.324 59.371 58.000 0.079 0.000 1.375 228 F CB 0.363 39.447 39.000 0.140 0.000 1.109 228 F HN 0.347 nan 8.300 nan 0.000 0.585 229 A N 0.029 122.985 122.820 0.227 0.000 1.919 229 A HA 0.185 4.518 4.320 0.021 0.000 0.211 229 A C 2.084 179.733 177.584 0.108 0.000 1.310 229 A CA 0.688 52.826 52.037 0.169 0.000 0.651 229 A CB 0.069 19.184 19.000 0.192 0.000 0.996 229 A HN 0.217 nan 8.150 nan 0.000 0.479 230 R N -2.496 118.056 120.500 0.087 0.000 2.562 230 R HA 0.384 4.737 4.340 0.021 0.000 0.191 230 R C 0.562 176.862 176.300 0.000 0.000 0.835 230 R CA 0.642 56.769 56.100 0.046 0.000 1.036 230 R CB 1.231 31.569 30.300 0.064 0.000 1.437 230 R HN 0.583 nan 8.270 nan 0.000 0.654 234 E N 1.271 121.458 120.200 -0.021 0.000 2.051 234 E HA -0.180 4.182 4.350 0.021 0.000 0.192 234 E C 1.685 178.286 176.600 0.002 0.000 0.991 234 E CA 1.610 57.997 56.400 -0.021 0.000 0.799 234 E CB 0.207 29.895 29.700 -0.019 0.000 0.748 234 E HN 0.486 nan 8.360 nan 0.000 0.449 235 E N 1.064 121.277 120.200 0.021 0.000 2.118 235 E HA -0.162 4.201 4.350 0.021 0.000 0.195 235 E C 1.596 178.248 176.600 0.087 0.000 0.992 235 E CA 1.312 57.742 56.400 0.049 0.000 0.804 235 E CB -0.108 29.623 29.700 0.053 0.000 0.741 235 E HN 0.185 nan 8.360 nan 0.000 0.458 236 D N -0.380 120.088 120.400 0.113 0.000 2.312 236 D HA -0.032 4.621 4.640 0.021 0.000 0.211 236 D C 1.284 177.738 176.300 0.255 0.000 0.964 236 D CA 1.012 55.137 54.000 0.208 0.000 0.877 236 D CB -0.047 40.912 40.800 0.266 0.000 0.924 236 D HN 0.216 nan 8.370 nan 0.000 0.515 237 A N 0.156 123.033 122.820 0.095 0.000 2.275 237 A HA 0.018 4.350 4.320 0.021 0.000 0.212 237 A C 1.857 179.397 177.584 -0.074 0.000 1.201 237 A CA 0.118 52.147 52.037 -0.014 0.000 0.843 237 A CB -0.151 18.732 19.000 -0.195 0.000 0.873 237 A HN 0.060 nan 8.150 nan 0.000 0.492 238 E N 0.055 120.228 120.200 -0.045 0.000 2.065 238 E HA -0.210 4.152 4.350 0.021 0.000 0.201 238 E C 2.123 178.593 176.600 -0.218 0.000 1.016 238 E CA 1.288 57.646 56.400 -0.070 0.000 0.818 238 E CB -0.300 29.409 29.700 0.016 0.000 0.749 238 E HN 0.609 nan 8.360 nan 0.000 0.453 239 G N 1.205 109.670 108.800 -0.557 0.000 2.459 239 G HA2 -0.285 3.687 3.960 0.021 0.000 0.217 239 G HA3 -0.285 3.687 3.960 0.021 0.000 0.217 239 G C 1.524 175.986 174.900 -0.730 0.000 1.183 239 G CA 0.941 45.282 45.100 -1.265 0.000 0.776 239 G HN 0.228 nan 8.290 nan 0.000 0.552 240 L N 0.710 121.449 121.223 -0.806 0.000 2.042 240 L HA -0.016 4.336 4.340 0.021 0.000 0.210 240 L C 2.830 179.551 176.870 -0.249 0.000 1.076 240 L CA 1.871 56.188 54.840 -0.873 0.000 0.749 240 L CB -0.551 41.079 42.059 -0.714 0.000 0.893 240 L HN 0.165 nan 8.230 nan 0.000 0.432 241 R N -0.482 119.935 120.500 -0.139 0.000 2.120 241 R HA -0.050 4.302 4.340 0.021 0.000 0.234 241 R C 2.217 178.550 176.300 0.054 0.000 1.123 241 R CA 1.102 57.205 56.100 0.005 0.000 0.975 241 R CB -0.590 29.706 30.300 -0.007 0.000 0.866 241 R HN 0.552 nan 8.270 nan 0.000 0.446 242 A N 0.204 123.060 122.820 0.060 0.000 2.015 242 A HA -0.100 4.232 4.320 0.021 0.000 0.219 242 A C 1.719 179.397 177.584 0.157 0.000 1.163 242 A CA 0.970 53.071 52.037 0.107 0.000 0.646 242 A CB -0.332 18.756 19.000 0.145 0.000 0.806 242 A HN 0.181 nan 8.150 nan 0.000 0.448 243 F N -0.172 119.813 119.950 0.059 0.000 2.234 243 F HA 0.102 4.642 4.527 0.022 0.000 0.296 243 F C 2.665 178.593 175.800 0.213 0.000 1.089 243 F CA 0.836 58.957 58.000 0.201 0.000 1.343 243 F CB -0.281 38.838 39.000 0.199 0.000 1.040 243 F HN 0.233 nan 8.300 nan 0.000 0.498 244 A N -0.330 122.655 122.820 0.275 0.000 2.067 244 A HA 0.019 4.352 4.320 0.021 0.000 0.219 244 A C 2.278 179.918 177.584 0.094 0.000 1.158 244 A CA 1.424 53.561 52.037 0.167 0.000 0.661 244 A CB -1.068 18.005 19.000 0.122 0.000 0.801 244 A HN 0.281 nan 8.150 nan 0.000 0.452 245 A N -0.865 122.007 122.820 0.087 0.000 2.016 245 A HA 0.128 4.461 4.320 0.021 0.000 0.217 245 A C 2.029 179.621 177.584 0.014 0.000 1.162 245 A CA 1.425 53.482 52.037 0.032 0.000 0.662 245 A CB -0.318 18.696 19.000 0.022 0.000 0.812 245 A HN 0.517 nan 8.150 nan 0.000 0.450 246 M N -1.335 118.281 119.600 0.026 0.000 2.367 246 M HA 0.189 4.682 4.480 0.021 0.000 0.256 246 M C -0.082 176.134 176.300 -0.141 0.000 1.091 246 M CA 0.118 55.370 55.300 -0.079 0.000 1.049 246 M CB 0.276 32.775 32.600 -0.167 0.000 1.406 246 M HN 0.250 nan 8.290 nan 0.000 0.498 247 H N 0.854 119.944 119.070 0.033 0.000 2.472 247 H HA 0.279 4.847 4.556 0.021 0.000 0.335 247 H C 0.319 175.678 175.328 0.051 0.000 1.136 247 H CA -0.184 55.907 56.048 0.071 0.000 1.264 247 H CB 1.690 31.555 29.762 0.172 0.000 1.486 247 H HN -0.050 nan 8.280 nan 0.000 0.517 248 K N 1.469 121.964 120.400 0.160 0.000 2.211 248 K HA 0.069 4.402 4.320 0.021 0.000 0.201 248 K C 0.111 176.787 176.600 0.128 0.000 1.052 248 K CA 0.825 57.172 56.287 0.100 0.000 0.973 248 K CB 0.540 33.084 32.500 0.074 0.000 0.766 248 K HN 0.674 nan 8.250 nan 0.000 0.466 249 E N 0.213 120.532 120.200 0.199 0.000 2.317 249 E HA 0.574 4.936 4.350 0.021 0.000 0.270 249 E C -0.810 175.924 176.600 0.223 0.000 0.885 249 E CA -0.487 56.026 56.400 0.188 0.000 0.760 249 E CB 2.477 32.289 29.700 0.187 0.000 1.227 249 E HN -0.117 nan 8.360 nan 0.000 0.434 250 L N 1.918 123.259 121.223 0.196 0.000 2.775 250 L HA 0.579 4.932 4.340 0.021 0.000 0.263 250 L C -1.352 175.650 176.870 0.219 0.000 1.017 250 L CA -0.822 54.152 54.840 0.224 0.000 0.891 250 L CB 1.962 44.167 42.059 0.244 0.000 1.482 250 L HN 0.488 nan 8.230 nan 0.000 0.410 251 I N 1.416 122.136 120.570 0.249 0.000 2.569 251 I HA 0.527 4.710 4.170 0.021 0.000 0.290 251 I C -1.176 175.101 176.117 0.267 0.000 1.088 251 I CA -0.790 60.646 61.300 0.228 0.000 1.047 251 I CB 2.414 40.547 38.000 0.222 0.000 1.237 251 I HN 0.089 nan 8.210 nan 0.000 0.421 252 V N 4.623 124.675 119.914 0.231 0.000 2.531 252 V HA 0.718 4.851 4.120 0.021 0.000 0.301 252 V C -0.075 176.116 176.094 0.162 0.000 1.034 252 V CA -0.566 61.871 62.300 0.229 0.000 0.865 252 V CB 1.727 33.637 31.823 0.144 0.000 0.995 252 V HN 0.811 nan 8.190 nan 0.000 0.424 253 A N 3.748 126.678 122.820 0.184 0.000 2.303 253 A HA 0.908 5.241 4.320 0.021 0.000 0.320 253 A C 0.068 177.709 177.584 0.095 0.000 1.192 253 A CA -0.313 51.802 52.037 0.129 0.000 0.821 253 A CB 1.245 20.336 19.000 0.152 0.000 1.188 253 A HN 1.087 nan 8.150 nan 0.000 0.492 254 S N 1.166 116.866 115.700 -0.001 0.000 2.634 254 S HA 0.870 5.353 4.470 0.021 0.000 0.296 254 S C -0.314 174.182 174.600 -0.173 0.000 1.104 254 S CA -0.498 57.648 58.200 -0.091 0.000 0.920 254 S CB 1.800 64.849 63.200 -0.251 0.000 1.111 254 S HN 1.268 nan 8.310 nan 0.000 0.493 255 S N -0.361 115.184 115.700 -0.257 0.000 2.548 255 S HA 0.656 5.139 4.470 0.021 0.000 0.286 255 S C -1.559 172.845 174.600 -0.327 0.000 1.098 255 S CA -0.535 57.525 58.200 -0.232 0.000 0.930 255 S CB 0.927 64.009 63.200 -0.196 0.000 1.070 255 S HN 0.707 nan 8.310 nan 0.000 0.480 256 Y N 1.829 122.120 120.300 -0.016 0.000 2.612 256 Y HA 0.321 4.886 4.550 0.025 0.000 0.250 256 Y C 2.067 177.955 175.900 -0.019 0.000 1.175 256 Y CA -0.205 57.913 58.100 0.030 0.000 1.205 256 Y CB 0.302 38.692 38.460 -0.117 0.000 1.201 256 Y HN 0.582 nan 8.280 nan 0.000 0.532 257 S N 0.188 115.885 115.700 -0.005 0.000 2.356 257 S HA -0.170 4.313 4.470 0.021 0.000 0.223 257 S C 1.817 176.132 174.600 -0.475 0.000 1.032 257 S CA 1.680 59.765 58.200 -0.192 0.000 1.005 257 S CB 0.047 63.191 63.200 -0.092 0.000 0.867 257 S HN 0.359 nan 8.310 nan 0.000 0.449 258 K N 1.903 122.158 120.400 -0.241 0.000 2.099 258 K HA 0.080 4.412 4.320 0.021 0.000 0.203 258 K C 1.662 178.403 176.600 0.235 0.000 1.047 258 K CA 1.088 57.295 56.287 -0.133 0.000 0.963 258 K CB -0.235 32.113 32.500 -0.254 0.000 0.759 258 K HN 0.365 nan 8.250 nan 0.000 0.451 259 N N -0.051 118.890 118.700 0.403 0.000 2.512 259 N HA -0.094 4.659 4.740 0.021 0.000 0.183 259 N C 0.600 176.302 175.510 0.320 0.000 1.073 259 N CA 1.008 54.332 53.050 0.457 0.000 0.911 259 N CB -0.137 38.620 38.487 0.449 0.000 0.964 259 N HN 0.132 nan 8.380 nan 0.000 0.447 260 F N -0.796 119.273 119.950 0.198 0.000 2.746 260 F HA 0.419 4.956 4.527 0.017 0.000 0.320 260 F C 1.529 177.324 175.800 -0.008 0.000 1.097 260 F CA -0.058 58.001 58.000 0.098 0.000 1.195 260 F CB 0.479 39.423 39.000 -0.093 0.000 1.056 260 F HN 0.136 nan 8.300 nan 0.000 0.562 261 G N 1.548 110.353 108.800 0.008 0.000 2.249 261 G HA2 -0.312 3.661 3.960 0.021 0.000 0.273 261 G HA3 -0.312 3.661 3.960 0.021 0.000 0.273 261 G C 0.394 175.194 174.900 -0.166 0.000 1.036 261 G CA 0.323 45.316 45.100 -0.178 0.000 0.824 261 G HN 0.395 nan 8.290 nan 0.000 0.504 262 L N -0.184 120.920 121.223 -0.197 0.000 3.034 262 L HA 0.313 4.665 4.340 0.021 0.000 0.245 262 L C 2.017 178.863 176.870 -0.040 0.000 1.295 262 L CA -0.927 53.882 54.840 -0.051 0.000 1.068 262 L CB -0.363 41.678 42.059 -0.031 0.000 1.426 262 L HN 0.277 nan 8.230 nan 0.000 0.531 263 Y N 0.916 121.270 120.300 0.091 0.000 1.997 263 Y HA -0.385 4.176 4.550 0.019 0.000 0.265 263 Y C 2.446 178.371 175.900 0.043 0.000 1.193 263 Y CA 2.112 60.250 58.100 0.062 0.000 1.106 263 Y CB -0.659 37.841 38.460 0.066 0.000 0.940 263 Y HN 0.584 nan 8.280 nan 0.000 0.494 264 N N -0.219 118.614 118.700 0.222 0.000 2.461 264 N HA -0.088 4.665 4.740 0.021 0.000 0.188 264 N C 0.670 176.222 175.510 0.069 0.000 1.134 264 N CA 0.800 53.922 53.050 0.120 0.000 0.878 264 N CB -0.338 38.210 38.487 0.100 0.000 0.972 264 N HN 0.392 nan 8.380 nan 0.000 0.456 265 E N 0.599 120.836 120.200 0.061 0.000 2.474 265 E HA 0.066 4.429 4.350 0.021 0.000 0.195 265 E C -0.274 176.319 176.600 -0.013 0.000 1.039 265 E CA -0.104 56.315 56.400 0.031 0.000 0.881 265 E CB 0.151 29.881 29.700 0.049 0.000 0.970 265 E HN 0.164 nan 8.360 nan 0.000 0.486 266 R N -0.059 120.439 120.500 -0.004 0.000 2.992 266 R HA -0.122 4.231 4.340 0.021 0.000 0.263 266 R C -0.722 175.549 176.300 -0.049 0.000 0.902 266 R CA 0.224 56.308 56.100 -0.025 0.000 0.667 266 R CB -3.084 27.185 30.300 -0.052 0.000 1.504 266 R HN -0.086 nan 8.270 nan 0.000 0.489 267 V N 0.493 120.399 119.914 -0.014 0.000 2.357 267 V HA 0.910 5.042 4.120 0.021 0.000 0.284 267 V C 1.121 177.321 176.094 0.178 0.000 1.018 267 V CA 0.048 62.362 62.300 0.024 0.000 0.841 267 V CB 2.108 33.916 31.823 -0.025 0.000 0.991 267 V HN 0.759 nan 8.190 nan 0.000 0.437 268 G N 2.888 111.822 108.800 0.223 0.000 2.600 268 G HA2 0.843 4.816 3.960 0.021 0.000 0.293 268 G HA3 0.843 4.816 3.960 0.021 0.000 0.293 268 G C -0.828 174.235 174.900 0.271 0.000 1.408 268 G CA 0.054 45.268 45.100 0.191 0.000 0.782 268 G HN 0.868 nan 8.290 nan 0.000 0.482 269 T N -3.537 111.103 114.554 0.143 0.000 2.868 269 T HA 0.585 4.947 4.350 0.021 0.000 0.306 269 T C -1.430 173.329 174.700 0.098 0.000 1.224 269 T CA -0.739 61.450 62.100 0.148 0.000 1.012 269 T CB 1.587 70.487 68.868 0.053 0.000 1.221 269 T HN 1.402 nan 8.240 nan 0.000 0.499 270 C N 2.427 121.803 119.300 0.127 0.000 2.383 270 C HA 0.753 5.225 4.460 0.021 0.000 0.330 270 C C -0.187 174.873 174.990 0.118 0.000 1.168 270 C CA -0.004 59.090 59.018 0.126 0.000 1.374 270 C CB -0.222 27.608 27.740 0.149 0.000 2.014 270 C HN 1.042 nan 8.230 nan 0.000 0.439 271 T N 6.698 121.307 114.554 0.092 0.000 2.794 271 T HA 0.514 4.876 4.350 0.021 0.000 0.280 271 T C -0.524 174.229 174.700 0.090 0.000 0.987 271 T CA -0.251 61.897 62.100 0.079 0.000 0.993 271 T CB 1.031 69.968 68.868 0.114 0.000 0.939 271 T HN 0.573 nan 8.240 nan 0.000 0.449 272 L N 3.469 124.703 121.223 0.019 0.000 2.307 272 L HA 0.665 5.017 4.340 0.021 0.000 0.284 272 L C -0.746 176.126 176.870 0.004 0.000 1.023 272 L CA -0.961 53.888 54.840 0.015 0.000 0.810 272 L CB 1.694 43.734 42.059 -0.032 0.000 1.231 272 L HN 0.355 nan 8.230 nan 0.000 0.423 273 V N 2.676 122.618 119.914 0.047 0.000 2.540 273 V HA 0.815 4.948 4.120 0.021 0.000 0.302 273 V C -0.007 176.112 176.094 0.041 0.000 1.035 273 V CA -0.463 61.837 62.300 0.000 0.000 0.873 273 V CB 1.583 33.396 31.823 -0.017 0.000 0.992 273 V HN 0.886 nan 8.190 nan 0.000 0.428 274 A N 2.995 125.825 122.820 0.018 0.000 2.486 274 A HA 0.901 5.234 4.320 0.021 0.000 0.289 274 A C 1.078 178.678 177.584 0.026 0.000 1.176 274 A CA 0.023 52.089 52.037 0.049 0.000 0.757 274 A CB 1.393 20.429 19.000 0.060 0.000 1.337 274 A HN 1.230 nan 8.150 nan 0.000 0.423 275 A N -0.185 122.658 122.820 0.039 0.000 1.948 275 A HA 0.145 4.478 4.320 0.021 0.000 0.220 275 A C 0.615 178.202 177.584 0.004 0.000 1.177 275 A CA 2.513 54.564 52.037 0.023 0.000 0.636 275 A CB -0.764 18.254 19.000 0.030 0.000 0.815 275 A HN 1.106 nan 8.150 nan 0.000 0.449 276 D N -4.427 115.977 120.400 0.007 0.000 2.643 276 D HA 0.341 4.993 4.640 0.021 0.000 0.283 276 D C 0.639 176.937 176.300 -0.004 0.000 1.242 276 D CA 0.135 54.133 54.000 -0.004 0.000 0.863 276 D CB 0.236 41.038 40.800 0.002 0.000 1.382 276 D HN 0.037 nan 8.370 nan 0.000 0.444 277 S N -0.869 114.825 115.700 -0.011 0.000 2.382 277 S HA -0.229 4.253 4.470 0.021 0.000 0.228 277 S C 1.443 176.049 174.600 0.010 0.000 1.027 277 S CA 1.171 59.365 58.200 -0.011 0.000 0.991 277 S CB -0.447 62.744 63.200 -0.015 0.000 0.823 277 S HN 0.551 nan 8.310 nan 0.000 0.469 278 E N 1.509 121.720 120.200 0.017 0.000 2.077 278 E HA -0.117 4.246 4.350 0.021 0.000 0.193 278 E C 1.896 178.524 176.600 0.046 0.000 0.989 278 E CA 1.723 58.141 56.400 0.030 0.000 0.800 278 E CB -0.622 29.093 29.700 0.026 0.000 0.746 278 E HN 0.632 nan 8.360 nan 0.000 0.452 279 T N 0.631 115.212 114.554 0.046 0.000 2.812 279 T HA -0.075 4.288 4.350 0.021 0.000 0.264 279 T C 1.925 176.676 174.700 0.084 0.000 1.042 279 T CA 1.019 63.159 62.100 0.067 0.000 1.140 279 T CB -0.311 68.596 68.868 0.064 0.000 0.870 279 T HN 0.030 nan 8.240 nan 0.000 0.445 280 V N 2.055 122.004 119.914 0.059 0.000 2.469 280 V HA -0.194 3.938 4.120 0.021 0.000 0.251 280 V C 1.949 178.099 176.094 0.094 0.000 1.064 280 V CA 1.980 64.312 62.300 0.053 0.000 1.066 280 V CB -0.506 31.306 31.823 -0.018 0.000 0.667 280 V HN 0.390 nan 8.190 nan 0.000 0.461 281 D N -0.542 119.911 120.400 0.088 0.000 2.117 281 D HA -0.101 4.552 4.640 0.021 0.000 0.198 281 D C 2.415 178.811 176.300 0.160 0.000 0.982 281 D CA 1.126 55.206 54.000 0.133 0.000 0.828 281 D CB -0.256 40.597 40.800 0.088 0.000 0.967 281 D HN 0.422 nan 8.370 nan 0.000 0.464 282 R N 0.571 121.147 120.500 0.127 0.000 2.066 282 R HA -0.000 4.353 4.340 0.021 0.000 0.232 282 R C 2.244 178.648 176.300 0.173 0.000 1.131 282 R CA 1.183 57.358 56.100 0.125 0.000 0.955 282 R CB -0.286 30.075 30.300 0.103 0.000 0.851 282 R HN 0.099 nan 8.270 nan 0.000 0.432 283 A N 0.783 123.728 122.820 0.210 0.000 1.902 283 A HA -0.189 4.143 4.320 0.021 0.000 0.217 283 A C 1.929 179.678 177.584 0.275 0.000 1.181 283 A CA 1.075 53.297 52.037 0.310 0.000 0.623 283 A CB -0.616 18.572 19.000 0.313 0.000 0.818 283 A HN 0.307 nan 8.150 nan 0.000 0.443 284 F N 1.936 121.898 119.950 0.019 0.000 2.216 284 F HA -0.169 4.370 4.527 0.020 0.000 0.300 284 F C 2.785 178.590 175.800 0.009 0.000 1.085 284 F CA 1.455 59.430 58.000 -0.041 0.000 1.326 284 F CB -0.403 38.580 39.000 -0.028 0.000 1.027 284 F HN 0.349 nan 8.300 nan 0.000 0.497 285 S N -0.595 115.138 115.700 0.055 0.000 2.382 285 S HA -0.227 4.256 4.470 0.021 0.000 0.228 285 S C 1.853 176.428 174.600 -0.042 0.000 1.027 285 S CA 1.129 59.309 58.200 -0.033 0.000 0.991 285 S CB -0.598 62.625 63.200 0.039 0.000 0.823 285 S HN 0.474 nan 8.310 nan 0.000 0.469 286 Q N 0.285 120.131 119.800 0.076 0.000 2.230 286 Q HA 0.154 4.507 4.340 0.021 0.000 0.202 286 Q C 2.063 178.160 176.000 0.161 0.000 0.963 286 Q CA 1.000 56.893 55.803 0.149 0.000 0.866 286 Q CB -0.361 28.541 28.738 0.275 0.000 0.931 286 Q HN 0.732 nan 8.270 nan 0.000 0.452 287 M N 0.349 119.965 119.600 0.026 0.000 2.236 287 M HA -0.105 4.388 4.480 0.021 0.000 0.266 287 M C 1.650 177.818 176.300 -0.220 0.000 1.070 287 M CA 1.275 56.512 55.300 -0.104 0.000 1.137 287 M CB 0.185 32.573 32.600 -0.353 0.000 1.378 287 M HN -0.043 nan 8.290 nan 0.000 0.426 288 K N 0.230 120.400 120.400 -0.383 0.000 2.097 288 K HA -0.067 4.266 4.320 0.021 0.000 0.205 288 K C 1.981 178.463 176.600 -0.197 0.000 1.050 288 K CA 1.352 57.431 56.287 -0.347 0.000 0.938 288 K CB -0.284 31.974 32.500 -0.403 0.000 0.718 288 K HN 0.404 nan 8.250 nan 0.000 0.442 289 A N 1.700 124.443 122.820 -0.129 0.000 1.933 289 A HA -0.101 4.231 4.320 0.021 0.000 0.218 289 A C 2.372 179.910 177.584 -0.076 0.000 1.175 289 A CA 1.797 53.784 52.037 -0.082 0.000 0.628 289 A CB -0.541 18.436 19.000 -0.037 0.000 0.814 289 A HN 0.327 nan 8.150 nan 0.000 0.444 290 A N -0.457 122.336 122.820 -0.044 0.000 2.015 290 A HA 0.033 4.366 4.320 0.021 0.000 0.219 290 A C 2.051 179.571 177.584 -0.107 0.000 1.163 290 A CA 1.340 53.363 52.037 -0.024 0.000 0.646 290 A CB -0.470 18.573 19.000 0.070 0.000 0.806 290 A HN 0.507 nan 8.150 nan 0.000 0.448 291 I N -1.323 119.136 120.570 -0.186 0.000 2.333 291 I HA -0.134 4.049 4.170 0.021 0.000 0.246 291 I C 2.553 178.405 176.117 -0.443 0.000 1.106 291 I CA 1.229 62.296 61.300 -0.387 0.000 1.411 291 I CB -0.176 37.612 38.000 -0.354 0.000 1.082 291 I HN 0.267 nan 8.210 nan 0.000 0.420 292 R N 1.116 121.451 120.500 -0.275 0.000 2.127 292 R HA -0.143 4.210 4.340 0.021 0.000 0.238 292 R C 1.836 178.027 176.300 -0.180 0.000 1.134 292 R CA 1.504 57.474 56.100 -0.218 0.000 0.975 292 R CB -0.830 29.378 30.300 -0.153 0.000 0.865 292 R HN 0.249 nan 8.270 nan 0.000 0.447 293 V N 1.043 120.866 119.914 -0.151 0.000 3.646 293 V HA 0.094 4.227 4.120 0.021 0.000 0.277 293 V C 0.921 176.959 176.094 -0.093 0.000 1.274 293 V CA 0.795 63.036 62.300 -0.099 0.000 1.164 293 V CB -0.216 31.569 31.823 -0.064 0.000 0.926 293 V HN 0.448 nan 8.190 nan 0.000 0.442 294 N N 0.482 119.084 118.700 -0.164 0.000 2.804 294 N HA 0.059 4.811 4.740 0.021 0.000 0.233 294 N C 1.236 176.727 175.510 -0.032 0.000 1.020 294 N CA 1.717 54.709 53.050 -0.097 0.000 1.164 294 N CB 0.174 38.599 38.487 -0.104 0.000 1.571 294 N HN 0.530 nan 8.380 nan 0.000 0.551 295 Y N -1.656 118.644 120.300 0.000 0.000 2.563 295 Y HA 0.585 5.148 4.550 0.022 0.000 0.250 295 Y C 1.223 177.122 175.900 -0.002 0.000 1.126 295 Y CA 0.307 58.409 58.100 0.004 0.000 1.231 295 Y CB 0.005 38.472 38.460 0.012 0.000 1.288 295 Y HN 0.092 nan 8.280 nan 0.000 0.537 296 S N 0.700 116.243 115.700 -0.262 0.000 1.991 296 S HA -0.259 4.224 4.470 0.021 0.000 0.246 296 S C 0.380 174.914 174.600 -0.111 0.000 0.933 296 S CA 1.822 59.919 58.200 -0.172 0.000 1.899 296 S CB -1.799 61.347 63.200 -0.090 0.000 1.228 296 S HN 1.214 nan 8.310 nan 0.000 0.496 297 S N 2.348 118.120 115.700 0.120 0.000 2.564 297 S HA 0.784 5.267 4.470 0.021 0.000 0.274 297 S C -3.235 171.591 174.600 0.377 0.000 1.124 297 S CA -0.955 57.367 58.200 0.204 0.000 0.869 297 S CB 2.585 65.867 63.200 0.136 0.000 1.105 297 S HN 0.615 nan 8.310 nan 0.000 0.472 298 P HA 0.407 nan 4.420 nan 0.000 0.276 298 P C -2.791 174.518 177.300 0.016 0.000 1.244 298 P CA -1.683 61.476 63.100 0.098 0.000 0.801 298 P CB -0.481 31.260 31.700 0.067 0.000 1.006 299 P HA 0.088 nan 4.420 nan 0.000 0.276 299 P C 0.522 177.771 177.300 -0.085 0.000 1.253 299 P CA 0.037 63.105 63.100 -0.052 0.000 0.766 299 P CB 0.675 32.335 31.700 -0.068 0.000 0.845 300 A N 3.847 126.634 122.820 -0.055 0.000 1.855 300 A HA -0.225 4.108 4.320 0.021 0.000 0.215 300 A C 2.245 179.765 177.584 -0.108 0.000 1.191 300 A CA 1.335 53.320 52.037 -0.087 0.000 0.613 300 A CB -1.789 17.184 19.000 -0.045 0.000 0.829 300 A HN 0.729 nan 8.150 nan 0.000 0.442 301 H N -0.394 118.597 119.070 -0.131 0.000 2.260 301 H HA -0.238 4.317 4.556 -0.002 0.000 0.288 301 H C 2.340 177.568 175.328 -0.168 0.000 1.094 301 H CA 2.382 58.355 56.048 -0.126 0.000 1.197 301 H CB -0.594 29.114 29.762 -0.089 0.000 1.346 301 H HN 0.436 nan 8.280 nan 0.000 0.486 302 G N -0.233 108.470 108.800 -0.163 0.000 2.440 302 G HA2 -0.251 3.721 3.960 0.021 0.000 0.218 302 G HA3 -0.251 3.721 3.960 0.021 0.000 0.218 302 G C 1.905 176.544 174.900 -0.436 0.000 1.154 302 G CA 1.357 46.300 45.100 -0.262 0.000 0.767 302 G HN 0.606 nan 8.290 nan 0.000 0.552 303 A N 0.353 122.848 122.820 -0.541 0.000 1.968 303 A HA 0.130 4.462 4.320 0.021 0.000 0.217 303 A C 2.678 179.900 177.584 -0.604 0.000 1.169 303 A CA 2.014 53.501 52.037 -0.916 0.000 0.638 303 A CB -0.407 17.802 19.000 -1.318 0.000 0.812 303 A HN 0.300 nan 8.150 nan 0.000 0.446 304 S N -0.349 115.103 115.700 -0.415 0.000 2.368 304 S HA -0.124 4.358 4.470 0.021 0.000 0.224 304 S C 1.904 176.339 174.600 -0.276 0.000 1.029 304 S CA 1.398 59.434 58.200 -0.274 0.000 0.988 304 S CB -0.406 62.667 63.200 -0.211 0.000 0.838 304 S HN 0.351 nan 8.310 nan 0.000 0.462 305 V N 1.501 121.191 119.914 -0.373 0.000 2.332 305 V HA -0.151 3.981 4.120 0.021 0.000 0.248 305 V C 2.276 178.158 176.094 -0.353 0.000 1.055 305 V CA 1.506 63.609 62.300 -0.329 0.000 1.038 305 V CB -0.715 30.891 31.823 -0.361 0.000 0.651 305 V HN 0.338 nan 8.190 nan 0.000 0.450 306 V N 0.095 119.700 119.914 -0.514 0.000 2.358 306 V HA -0.195 3.937 4.120 0.021 0.000 0.246 306 V C 2.649 178.490 176.094 -0.422 0.000 1.047 306 V CA 1.864 63.715 62.300 -0.748 0.000 1.035 306 V CB -0.997 30.203 31.823 -1.039 0.000 0.658 306 V HN 0.556 nan 8.190 nan 0.000 0.452 307 A N -0.222 122.473 122.820 -0.207 0.000 1.930 307 A HA -0.187 4.146 4.320 0.021 0.000 0.217 307 A C 2.395 179.908 177.584 -0.119 0.000 1.175 307 A CA 2.331 54.312 52.037 -0.094 0.000 0.627 307 A CB -0.872 18.125 19.000 -0.004 0.000 0.815 307 A HN 0.497 nan 8.150 nan 0.000 0.443 308 T N 0.517 114.992 114.554 -0.132 0.000 2.674 308 T HA -0.108 4.255 4.350 0.021 0.000 0.265 308 T C 1.827 176.438 174.700 -0.147 0.000 1.039 308 T CA 1.544 63.564 62.100 -0.132 0.000 1.150 308 T CB -0.424 68.382 68.868 -0.104 0.000 0.864 308 T HN 0.415 nan 8.240 nan 0.000 0.427 309 I N 0.587 121.074 120.570 -0.139 0.000 2.076 309 I HA -0.159 4.023 4.170 0.021 0.000 0.237 309 I C 2.235 178.315 176.117 -0.062 0.000 1.059 309 I CA 1.088 62.338 61.300 -0.083 0.000 1.317 309 I CB -0.421 37.546 38.000 -0.055 0.000 1.037 309 I HN 0.145 nan 8.210 nan 0.000 0.398 310 L N 0.854 122.011 121.223 -0.111 0.000 2.187 310 L HA -0.134 4.218 4.340 0.021 0.000 0.213 310 L C 2.346 179.187 176.870 -0.047 0.000 1.100 310 L CA 1.885 56.684 54.840 -0.069 0.000 0.765 310 L CB -1.429 40.548 42.059 -0.137 0.000 0.904 310 L HN 0.269 nan 8.230 nan 0.000 0.437 311 G N -1.930 106.827 108.800 -0.072 0.000 2.777 311 G HA2 -0.120 3.853 3.960 0.021 0.000 0.211 311 G HA3 -0.120 3.853 3.960 0.021 0.000 0.211 311 G C 0.738 175.600 174.900 -0.064 0.000 1.149 311 G CA -0.102 44.961 45.100 -0.061 0.000 0.785 311 G HN 0.330 nan 8.290 nan 0.000 0.536 312 N N 0.667 119.322 118.700 -0.074 0.000 2.446 312 N HA 0.131 4.883 4.740 0.021 0.000 0.265 312 N C -0.240 175.248 175.510 -0.036 0.000 0.975 312 N CA -0.434 52.569 53.050 -0.080 0.000 0.928 312 N CB 1.654 40.056 38.487 -0.143 0.000 1.160 312 N HN -0.208 nan 8.380 nan 0.000 0.495 313 D N 2.946 123.331 120.400 -0.025 0.000 2.182 313 D HA -0.118 4.534 4.640 0.021 0.000 0.201 313 D C 1.512 177.811 176.300 -0.001 0.000 0.986 313 D CA 1.104 55.101 54.000 -0.005 0.000 0.847 313 D CB 0.202 40.997 40.800 -0.008 0.000 0.942 313 D HN 0.708 nan 8.370 nan 0.000 0.467 314 A N 0.321 123.132 122.820 -0.015 0.000 1.872 314 A HA -0.041 4.292 4.320 0.021 0.000 0.214 314 A C 2.367 179.954 177.584 0.004 0.000 1.187 314 A CA 0.584 52.614 52.037 -0.011 0.000 0.614 314 A CB -0.671 18.316 19.000 -0.021 0.000 0.826 314 A HN 0.189 nan 8.150 nan 0.000 0.442 315 L N -0.979 120.242 121.223 -0.003 0.000 2.131 315 L HA -0.145 4.208 4.340 0.021 0.000 0.210 315 L C 2.775 179.703 176.870 0.096 0.000 1.092 315 L CA 1.529 56.383 54.840 0.024 0.000 0.759 315 L CB -0.402 41.647 42.059 -0.017 0.000 0.903 315 L HN 0.462 nan 8.230 nan 0.000 0.435 316 R N 0.280 120.839 120.500 0.099 0.000 2.092 316 R HA -0.156 4.196 4.340 0.021 0.000 0.231 316 R C 2.341 178.734 176.300 0.155 0.000 1.119 316 R CA 1.314 57.536 56.100 0.203 0.000 0.970 316 R CB -0.166 30.224 30.300 0.151 0.000 0.864 316 R HN 0.325 nan 8.270 nan 0.000 0.440 317 A N 0.975 123.830 122.820 0.058 0.000 1.902 317 A HA -0.130 4.203 4.320 0.021 0.000 0.217 317 A C 2.113 179.679 177.584 -0.029 0.000 1.181 317 A CA 1.351 53.386 52.037 -0.004 0.000 0.623 317 A CB -0.442 18.551 19.000 -0.011 0.000 0.818 317 A HN 0.348 nan 8.150 nan 0.000 0.443 318 I N -2.408 118.168 120.570 0.009 0.000 2.202 318 I HA -0.241 3.942 4.170 0.021 0.000 0.242 318 I C 2.426 178.533 176.117 -0.017 0.000 1.091 318 I CA 1.499 62.797 61.300 -0.003 0.000 1.368 318 I CB -0.399 37.617 38.000 0.027 0.000 1.058 318 I HN 0.722 nan 8.210 nan 0.000 0.410 319 W N 2.491 123.723 121.300 -0.113 0.000 2.333 319 W HA -0.225 4.448 4.660 0.022 0.000 0.316 319 W C 2.352 178.732 176.519 -0.230 0.000 1.215 319 W CA 1.623 58.856 57.345 -0.185 0.000 1.278 319 W CB -0.469 28.865 29.460 -0.210 0.000 1.154 319 W HN 0.065 nan 8.180 nan 0.000 0.486 320 E N -0.430 119.347 120.200 -0.705 0.000 2.160 320 E HA -0.317 4.045 4.350 0.021 0.000 0.195 320 E C 1.991 178.233 176.600 -0.598 0.000 0.991 320 E CA 1.564 57.422 56.400 -0.902 0.000 0.810 320 E CB -0.259 29.139 29.700 -0.503 0.000 0.742 320 E HN 0.247 nan 8.360 nan 0.000 0.466 321 Q N 1.003 120.576 119.800 -0.377 0.000 2.187 321 Q HA -0.117 4.235 4.340 0.021 0.000 0.199 321 Q C 1.469 177.298 176.000 -0.285 0.000 0.957 321 Q CA 1.315 56.957 55.803 -0.268 0.000 0.857 321 Q CB 0.163 28.804 28.738 -0.162 0.000 0.929 321 Q HN 0.281 nan 8.270 nan 0.000 0.453 322 E N -0.415 119.596 120.200 -0.314 0.000 2.106 322 E HA -0.164 4.199 4.350 0.021 0.000 0.192 322 E C 1.783 178.147 176.600 -0.394 0.000 0.984 322 E CA 0.943 57.179 56.400 -0.272 0.000 0.806 322 E CB -0.135 29.460 29.700 -0.176 0.000 0.750 322 E HN 0.246 nan 8.360 nan 0.000 0.458 323 L N 1.112 121.973 121.223 -0.602 0.000 2.017 323 L HA -0.155 4.198 4.340 0.021 0.000 0.208 323 L C 2.235 178.774 176.870 -0.551 0.000 1.073 323 L CA 1.925 56.358 54.840 -0.678 0.000 0.745 323 L CB -0.769 40.737 42.059 -0.923 0.000 0.894 323 L HN 0.022 nan 8.230 nan 0.000 0.432 324 T N -0.415 113.867 114.554 -0.453 0.000 2.720 324 T HA -0.179 4.183 4.350 0.021 0.000 0.268 324 T C 1.474 176.035 174.700 -0.231 0.000 1.037 324 T CA 1.608 63.521 62.100 -0.312 0.000 1.144 324 T CB -0.382 68.334 68.868 -0.254 0.000 0.864 324 T HN 0.395 nan 8.240 nan 0.000 0.444 325 D N 0.856 121.126 120.400 -0.217 0.000 2.117 325 D HA 0.001 4.653 4.640 0.021 0.000 0.197 325 D C 2.133 178.363 176.300 -0.117 0.000 0.987 325 D CA 0.916 54.838 54.000 -0.130 0.000 0.829 325 D CB -0.308 40.431 40.800 -0.102 0.000 0.961 325 D HN 0.375 nan 8.370 nan 0.000 0.460 326 M N 0.015 119.452 119.600 -0.271 0.000 2.086 326 M HA -0.149 4.344 4.480 0.021 0.000 0.261 326 M C 2.378 178.647 176.300 -0.052 0.000 1.067 326 M CA 1.199 56.282 55.300 -0.361 0.000 1.116 326 M CB -0.232 31.941 32.600 -0.711 0.000 1.348 326 M HN -0.069 nan 8.290 nan 0.000 0.407 327 R N 0.524 120.917 120.500 -0.178 0.000 2.073 327 R HA -0.185 4.168 4.340 0.021 0.000 0.234 327 R C 2.076 178.393 176.300 0.027 0.000 1.134 327 R CA 1.800 57.870 56.100 -0.050 0.000 0.952 327 R CB -0.147 30.050 30.300 -0.171 0.000 0.850 327 R HN 0.463 nan 8.270 nan 0.000 0.433 328 Q N -0.391 119.401 119.800 -0.014 0.000 2.124 328 Q HA -0.181 4.172 4.340 0.021 0.000 0.202 328 Q C 2.209 178.242 176.000 0.055 0.000 0.977 328 Q CA 1.485 57.295 55.803 0.012 0.000 0.850 328 Q CB -0.121 28.609 28.738 -0.015 0.000 0.901 328 Q HN 0.296 nan 8.270 nan 0.000 0.429 329 R N 0.618 121.178 120.500 0.100 0.000 2.092 329 R HA -0.088 4.264 4.340 0.021 0.000 0.231 329 R C 2.038 178.410 176.300 0.119 0.000 1.119 329 R CA 0.949 57.126 56.100 0.128 0.000 0.970 329 R CB -0.045 30.384 30.300 0.215 0.000 0.864 329 R HN 0.261 nan 8.270 nan 0.000 0.440 330 I N 0.528 121.194 120.570 0.160 0.000 2.315 330 I HA -0.261 3.922 4.170 0.021 0.000 0.248 330 I C 2.304 178.463 176.117 0.071 0.000 1.117 330 I CA 1.239 62.608 61.300 0.114 0.000 1.404 330 I CB -0.283 37.809 38.000 0.154 0.000 1.071 330 I HN 0.269 nan 8.210 nan 0.000 0.419 331 Q N 0.404 120.248 119.800 0.073 0.000 2.084 331 Q HA -0.259 4.093 4.340 0.021 0.000 0.202 331 Q C 2.304 178.332 176.000 0.048 0.000 0.978 331 Q CA 1.661 57.498 55.803 0.057 0.000 0.844 331 Q CB -0.198 28.569 28.738 0.049 0.000 0.898 331 Q HN 0.323 nan 8.270 nan 0.000 0.426 332 R N 0.215 120.742 120.500 0.045 0.000 2.075 332 R HA -0.091 4.261 4.340 0.021 0.000 0.232 332 R C 2.043 178.367 176.300 0.040 0.000 1.126 332 R CA 1.358 57.480 56.100 0.038 0.000 0.963 332 R CB -0.114 30.207 30.300 0.034 0.000 0.858 332 R HN 0.135 nan 8.270 nan 0.000 0.435 333 M N 1.212 120.835 119.600 0.038 0.000 2.117 333 M HA -0.136 4.357 4.480 0.021 0.000 0.262 333 M C 2.178 178.510 176.300 0.053 0.000 1.065 333 M CA 1.990 57.309 55.300 0.031 0.000 1.114 333 M CB -0.823 31.776 32.600 -0.003 0.000 1.361 333 M HN 0.315 nan 8.290 nan 0.000 0.408 334 R N -0.434 120.094 120.500 0.046 0.000 2.148 334 R HA -0.137 4.216 4.340 0.021 0.000 0.223 334 R C 2.021 178.394 176.300 0.121 0.000 1.088 334 R CA 1.224 57.374 56.100 0.083 0.000 0.985 334 R CB -0.549 29.781 30.300 0.049 0.000 0.880 334 R HN 0.255 nan 8.270 nan 0.000 0.451 335 Q N 1.452 121.296 119.800 0.073 0.000 2.049 335 Q HA 0.015 4.367 4.340 0.021 0.000 0.198 335 Q C 2.034 178.055 176.000 0.035 0.000 0.971 335 Q CA 1.295 57.125 55.803 0.045 0.000 0.833 335 Q CB -0.181 28.577 28.738 0.033 0.000 0.896 335 Q HN 0.462 nan 8.270 nan 0.000 0.434 336 L N -0.218 121.035 121.223 0.050 0.000 2.083 336 L HA -0.117 4.236 4.340 0.021 0.000 0.209 336 L C 2.102 179.002 176.870 0.050 0.000 1.083 336 L CA 1.081 55.943 54.840 0.037 0.000 0.752 336 L CB -0.351 41.733 42.059 0.042 0.000 0.899 336 L HN 0.356 nan 8.230 nan 0.000 0.433 337 F N -0.014 119.890 119.950 -0.077 0.000 2.069 337 F HA -0.239 4.301 4.527 0.022 0.000 0.298 337 F C 2.167 177.895 175.800 -0.120 0.000 1.113 337 F CA 2.036 59.970 58.000 -0.109 0.000 1.214 337 F CB -0.653 38.257 39.000 -0.149 0.000 0.978 337 F HN -0.190 nan 8.300 nan 0.000 0.474 338 V N 1.071 120.832 119.914 -0.255 0.000 2.295 338 V HA -0.341 3.792 4.120 0.021 0.000 0.246 338 V C 2.282 178.217 176.094 -0.266 0.000 1.049 338 V CA 2.165 64.261 62.300 -0.340 0.000 1.024 338 V CB -1.005 30.731 31.823 -0.145 0.000 0.648 338 V HN 0.354 nan 8.190 nan 0.000 0.447 339 N N 0.352 118.961 118.700 -0.153 0.000 2.069 339 N HA -0.145 4.607 4.740 0.021 0.000 0.191 339 N C 1.927 177.354 175.510 -0.139 0.000 1.031 339 N CA 2.085 55.065 53.050 -0.116 0.000 0.852 339 N CB -0.767 37.682 38.487 -0.063 0.000 1.018 339 N HN 0.488 nan 8.380 nan 0.000 0.423 340 T N 1.621 116.087 114.554 -0.147 0.000 2.821 340 T HA 0.026 4.389 4.350 0.021 0.000 0.267 340 T C 2.098 176.676 174.700 -0.203 0.000 1.046 340 T CA 0.465 62.482 62.100 -0.137 0.000 1.139 340 T CB -0.201 68.613 68.868 -0.089 0.000 0.871 340 T HN 0.142 nan 8.240 nan 0.000 0.454 341 L N 0.810 121.833 121.223 -0.333 0.000 2.131 341 L HA -0.132 4.221 4.340 0.021 0.000 0.210 341 L C 3.003 179.699 176.870 -0.290 0.000 1.092 341 L CA 1.010 55.619 54.840 -0.385 0.000 0.759 341 L CB -0.429 41.260 42.059 -0.617 0.000 0.903 341 L HN 0.240 nan 8.230 nan 0.000 0.435 342 Q N 0.228 119.883 119.800 -0.242 0.000 2.046 342 Q HA -0.227 4.126 4.340 0.021 0.000 0.200 342 Q C 1.987 177.907 176.000 -0.134 0.000 0.975 342 Q CA 1.929 57.627 55.803 -0.176 0.000 0.836 342 Q CB -0.263 28.393 28.738 -0.137 0.000 0.896 342 Q HN 0.711 nan 8.270 nan 0.000 0.428 343 E N 0.135 120.265 120.200 -0.118 0.000 2.347 343 E HA -0.102 4.260 4.350 0.021 0.000 0.196 343 E C 1.341 177.888 176.600 -0.088 0.000 1.008 343 E CA 0.590 56.937 56.400 -0.088 0.000 0.852 343 E CB 0.038 29.696 29.700 -0.071 0.000 0.783 343 E HN -0.007 nan 8.360 nan 0.000 0.505 344 K N 0.248 120.580 120.400 -0.113 0.000 2.426 344 K HA 0.078 4.410 4.320 0.021 0.000 0.193 344 K C 1.125 177.662 176.600 -0.105 0.000 1.028 344 K CA 0.775 57.000 56.287 -0.104 0.000 1.047 344 K CB 0.699 33.126 32.500 -0.122 0.000 0.821 344 K HN 0.377 nan 8.250 nan 0.000 0.513 345 G N 1.193 109.923 108.800 -0.117 0.000 2.130 345 G HA2 -0.245 3.728 3.960 0.021 0.000 0.216 345 G HA3 -0.245 3.728 3.960 0.021 0.000 0.216 345 G C 0.199 175.018 174.900 -0.135 0.000 0.999 345 G CA 0.032 45.067 45.100 -0.107 0.000 0.686 345 G HN 0.436 nan 8.290 nan 0.000 0.515 346 A N 0.517 123.220 122.820 -0.195 0.000 2.548 346 A HA 0.447 4.780 4.320 0.021 0.000 0.247 346 A C 1.624 179.079 177.584 -0.216 0.000 1.067 346 A CA 0.977 52.860 52.037 -0.257 0.000 0.757 346 A CB 0.158 18.902 19.000 -0.427 0.000 0.996 346 A HN 1.133 nan 8.150 nan 0.000 0.504 347 N N 3.286 121.886 118.700 -0.166 0.000 2.188 347 N HA -0.135 4.618 4.740 0.021 0.000 0.184 347 N C 0.404 175.843 175.510 -0.117 0.000 1.018 347 N CA 1.201 54.187 53.050 -0.108 0.000 0.858 347 N CB -0.250 38.203 38.487 -0.058 0.000 0.989 347 N HN 0.713 nan 8.380 nan 0.000 0.426 348 R N 0.311 120.700 120.500 -0.185 0.000 2.404 348 R HA 0.227 4.580 4.340 0.021 0.000 0.291 348 R C -0.957 175.168 176.300 -0.293 0.000 1.025 348 R CA -0.685 55.328 56.100 -0.144 0.000 0.991 348 R CB 0.721 31.017 30.300 -0.007 0.000 1.053 348 R HN 0.164 nan 8.270 nan 0.000 0.479 349 D N 1.333 121.716 120.400 -0.029 0.000 2.277 349 D HA 0.076 4.729 4.640 0.021 0.000 0.249 349 D C -0.547 175.935 176.300 0.302 0.000 1.134 349 D CA -0.186 53.827 54.000 0.022 0.000 0.863 349 D CB 0.527 41.386 40.800 0.098 0.000 1.143 349 D HN 0.314 nan 8.370 nan 0.000 0.458 350 F N 2.268 122.157 119.950 -0.101 0.000 2.772 350 F HA 0.183 4.722 4.527 0.021 0.000 0.302 350 F C 1.959 177.520 175.800 -0.399 0.000 1.136 350 F CA -0.524 57.280 58.000 -0.326 0.000 1.322 350 F CB -0.603 38.149 39.000 -0.412 0.000 0.967 350 F HN 0.323 nan 8.300 nan 0.000 0.513 351 S N 0.580 116.306 115.700 0.043 0.000 2.402 351 S HA -0.257 4.225 4.470 0.021 0.000 0.233 351 S C 2.021 176.656 174.600 0.060 0.000 1.030 351 S CA 1.636 59.863 58.200 0.046 0.000 1.003 351 S CB -0.721 62.546 63.200 0.113 0.000 0.813 351 S HN 0.583 nan 8.310 nan 0.000 0.477 352 F N 1.767 121.796 119.950 0.131 0.000 2.250 352 F HA -0.059 4.480 4.527 0.021 0.000 0.301 352 F C 2.372 178.265 175.800 0.155 0.000 1.077 352 F CA 1.186 59.260 58.000 0.124 0.000 1.348 352 F CB -1.635 37.413 39.000 0.080 0.000 1.040 352 F HN 0.050 nan 8.300 nan 0.000 0.509 353 T N 1.135 115.488 114.554 -0.335 0.000 2.822 353 T HA -0.144 4.218 4.350 0.021 0.000 0.270 353 T C 1.807 176.561 174.700 0.090 0.000 1.064 353 T CA 1.858 63.930 62.100 -0.046 0.000 1.131 353 T CB -0.640 68.174 68.868 -0.091 0.000 0.858 353 T HN 0.468 nan 8.240 nan 0.000 0.483 354 I N -0.147 120.463 120.570 0.067 0.000 2.676 354 I HA -0.037 4.146 4.170 0.021 0.000 0.259 354 I C 2.219 178.406 176.117 0.116 0.000 1.194 354 I CA 1.095 62.447 61.300 0.086 0.000 1.473 354 I CB -0.128 37.911 38.000 0.065 0.000 1.096 354 I HN 0.109 nan 8.210 nan 0.000 0.443 355 K N 0.537 121.031 120.400 0.157 0.000 2.444 355 K HA 0.076 4.409 4.320 0.021 0.000 0.193 355 K C 0.147 176.856 176.600 0.181 0.000 1.024 355 K CA 0.106 56.492 56.287 0.165 0.000 1.077 355 K CB 0.161 32.775 32.500 0.190 0.000 0.833 355 K HN 0.362 nan 8.250 nan 0.000 0.517 356 Q N 0.736 120.651 119.800 0.190 0.000 2.243 356 Q HA 0.198 4.550 4.340 0.021 0.000 0.252 356 Q C -0.858 175.228 176.000 0.143 0.000 0.909 356 Q CA -0.326 55.593 55.803 0.194 0.000 0.922 356 Q CB 1.383 30.263 28.738 0.236 0.000 1.215 356 Q HN 0.184 nan 8.270 nan 0.000 0.427 357 N N 0.592 119.373 118.700 0.135 0.000 2.487 357 N HA 0.633 5.386 4.740 0.021 0.000 0.292 357 N C -0.037 175.496 175.510 0.038 0.000 1.108 357 N CA -0.042 53.072 53.050 0.106 0.000 0.956 357 N CB 1.395 39.963 38.487 0.135 0.000 1.176 357 N HN 0.771 nan 8.380 nan 0.000 0.484 358 G N 0.550 109.352 108.800 0.002 0.000 2.472 358 G HA2 -0.238 3.735 3.960 0.021 0.000 0.205 358 G HA3 -0.238 3.735 3.960 0.021 0.000 0.205 358 G C 0.206 174.935 174.900 -0.285 0.000 1.270 358 G CA -0.468 44.507 45.100 -0.208 0.000 0.974 358 G HN 0.479 nan 8.290 nan 0.000 0.542 359 M N -0.057 119.127 119.600 -0.692 0.000 2.441 359 M HA 0.363 4.855 4.480 0.021 0.000 0.244 359 M C 0.041 175.959 176.300 -0.637 0.000 1.122 359 M CA 0.642 55.522 55.300 -0.699 0.000 1.041 359 M CB 0.188 32.208 32.600 -0.967 0.000 1.438 359 M HN 0.219 nan 8.290 nan 0.000 0.484 360 F N -0.477 119.424 119.950 -0.081 0.000 2.497 360 F HA 0.515 5.055 4.527 0.021 0.000 0.331 360 F C -0.445 175.418 175.800 0.106 0.000 1.060 360 F CA -1.529 56.470 58.000 -0.001 0.000 0.989 360 F CB 0.710 39.689 39.000 -0.035 0.000 1.245 360 F HN -0.190 nan 8.300 nan 0.000 0.486 361 F N 2.907 122.978 119.950 0.201 0.000 2.493 361 F HA 0.667 5.206 4.527 0.020 0.000 0.329 361 F C -1.868 174.049 175.800 0.195 0.000 1.126 361 F CA -2.182 55.873 58.000 0.093 0.000 0.937 361 F CB 1.151 40.106 39.000 -0.074 0.000 1.146 361 F HN 0.301 nan 8.300 nan 0.000 0.442 362 F N 4.546 124.170 119.950 -0.543 0.000 2.608 362 F HA 0.583 5.123 4.527 0.021 0.000 0.309 362 F C 0.211 175.791 175.800 -0.366 0.000 1.103 362 F CA 0.143 57.821 58.000 -0.536 0.000 0.954 362 F CB 2.290 41.106 39.000 -0.307 0.000 1.267 362 F HN 0.786 nan 8.300 nan 0.000 0.444 363 G N 2.548 110.749 108.800 -0.999 0.000 2.255 363 G HA2 -0.148 3.825 3.960 0.021 0.000 0.196 363 G HA3 -0.148 3.825 3.960 0.021 0.000 0.196 363 G C 0.828 175.592 174.900 -0.226 0.000 0.998 363 G CA 0.016 44.874 45.100 -0.402 0.000 0.656 363 G HN 1.533 nan 8.290 nan 0.000 0.490 364 G N -0.099 108.469 108.800 -0.387 0.000 3.159 364 G HA2 0.576 4.549 3.960 0.021 0.000 0.232 364 G HA3 0.576 4.549 3.960 0.021 0.000 0.232 364 G C 0.389 175.301 174.900 0.019 0.000 1.116 364 G CA 0.241 45.264 45.100 -0.129 0.000 0.767 364 G HN 0.517 nan 8.290 nan 0.000 0.547 365 L N 0.889 122.039 121.223 -0.121 0.000 2.354 365 L HA 0.550 4.903 4.340 0.021 0.000 0.264 365 L C 0.252 177.082 176.870 -0.066 0.000 1.008 365 L CA -1.028 53.806 54.840 -0.009 0.000 0.819 365 L CB 2.471 44.550 42.059 0.034 0.000 1.339 365 L HN 0.061 nan 8.230 nan 0.000 0.420 366 T N -3.311 111.240 114.554 -0.006 0.000 2.936 366 T HA 0.255 4.618 4.350 0.021 0.000 0.282 366 T C 0.795 175.488 174.700 -0.011 0.000 1.003 366 T CA -0.773 61.318 62.100 -0.016 0.000 1.005 366 T CB 1.939 70.814 68.868 0.012 0.000 1.097 366 T HN 0.639 nan 8.240 nan 0.000 0.532 367 K N 0.215 120.607 120.400 -0.013 0.000 2.074 367 K HA -0.210 4.123 4.320 0.021 0.000 0.209 367 K C 1.767 178.368 176.600 0.001 0.000 1.048 367 K CA 1.965 58.248 56.287 -0.008 0.000 0.926 367 K CB -0.217 32.279 32.500 -0.006 0.000 0.713 367 K HN 0.679 nan 8.250 nan 0.000 0.444 368 E N 0.510 120.715 120.200 0.009 0.000 2.106 368 E HA -0.131 4.232 4.350 0.021 0.000 0.192 368 E C 2.066 178.684 176.600 0.029 0.000 0.984 368 E CA 1.052 57.461 56.400 0.015 0.000 0.806 368 E CB 0.026 29.737 29.700 0.018 0.000 0.750 368 E HN 0.362 nan 8.360 nan 0.000 0.458 369 Q N -0.009 119.816 119.800 0.041 0.000 2.119 369 Q HA -0.113 4.239 4.340 0.021 0.000 0.201 369 Q C 2.369 178.411 176.000 0.069 0.000 0.972 369 Q CA 1.649 57.493 55.803 0.069 0.000 0.847 369 Q CB -0.102 28.686 28.738 0.084 0.000 0.903 369 Q HN 0.406 nan 8.270 nan 0.000 0.433 370 V N -1.831 118.107 119.914 0.040 0.000 2.591 370 V HA -0.123 4.010 4.120 0.021 0.000 0.249 370 V C 1.887 177.978 176.094 -0.005 0.000 1.053 370 V CA 1.054 63.370 62.300 0.026 0.000 1.068 370 V CB -0.530 31.299 31.823 0.009 0.000 0.689 370 V HN 0.248 nan 8.190 nan 0.000 0.462 371 L N 0.105 121.323 121.223 -0.009 0.000 2.056 371 L HA -0.063 4.289 4.340 0.021 0.000 0.207 371 L C 2.977 179.830 176.870 -0.028 0.000 1.078 371 L CA 2.278 57.098 54.840 -0.034 0.000 0.749 371 L CB -0.762 41.283 42.059 -0.023 0.000 0.901 371 L HN 0.330 nan 8.230 nan 0.000 0.433 372 R N 0.700 121.210 120.500 0.016 0.000 2.120 372 R HA -0.136 4.217 4.340 0.021 0.000 0.234 372 R C 2.329 178.691 176.300 0.104 0.000 1.123 372 R CA 1.033 57.156 56.100 0.038 0.000 0.975 372 R CB -0.105 30.244 30.300 0.081 0.000 0.866 372 R HN 0.297 nan 8.270 nan 0.000 0.446 373 L N 0.617 121.930 121.223 0.150 0.000 2.017 373 L HA -0.200 4.153 4.340 0.021 0.000 0.208 373 L C 2.763 179.697 176.870 0.107 0.000 1.073 373 L CA 1.934 56.921 54.840 0.245 0.000 0.745 373 L CB -0.415 41.731 42.059 0.144 0.000 0.894 373 L HN 0.318 nan 8.230 nan 0.000 0.432 374 R N -0.034 120.399 120.500 -0.110 0.000 2.062 374 R HA -0.147 4.205 4.340 0.021 0.000 0.229 374 R C 2.012 178.202 176.300 -0.184 0.000 1.128 374 R CA 1.213 57.102 56.100 -0.351 0.000 0.960 374 R CB -0.697 29.108 30.300 -0.826 0.000 0.855 374 R HN 0.261 nan 8.270 nan 0.000 0.432 375 E N 1.369 121.488 120.200 -0.135 0.000 2.055 375 E HA -0.300 4.063 4.350 0.021 0.000 0.209 375 E C 1.684 178.206 176.600 -0.130 0.000 1.036 375 E CA 2.320 58.657 56.400 -0.105 0.000 0.849 375 E CB 0.048 29.696 29.700 -0.087 0.000 0.767 375 E HN 0.733 nan 8.360 nan 0.000 0.461 376 E N -1.959 118.104 120.200 -0.227 0.000 2.489 376 E HA 0.015 4.378 4.350 0.021 0.000 0.204 376 E C 1.034 177.316 176.600 -0.531 0.000 1.006 376 E CA 0.031 56.182 56.400 -0.416 0.000 0.936 376 E CB 0.171 29.516 29.700 -0.592 0.000 1.002 376 E HN 0.225 nan 8.360 nan 0.000 0.488 377 F N 0.399 120.354 119.950 0.009 0.000 2.746 377 F HA 0.434 4.973 4.527 0.021 0.000 0.313 377 F C 1.528 177.362 175.800 0.057 0.000 1.095 377 F CA 0.148 58.166 58.000 0.030 0.000 1.224 377 F CB 1.316 40.335 39.000 0.030 0.000 1.060 377 F HN 0.153 nan 8.300 nan 0.000 0.584 378 G N 1.397 110.312 108.800 0.191 0.000 2.176 378 G HA2 -0.241 3.732 3.960 0.021 0.000 0.252 378 G HA3 -0.241 3.732 3.960 0.021 0.000 0.252 378 G C -0.202 174.902 174.900 0.341 0.000 1.024 378 G CA 0.218 45.479 45.100 0.269 0.000 0.755 378 G HN 0.167 nan 8.290 nan 0.000 0.507 379 V N 0.865 120.906 119.914 0.211 0.000 2.364 379 V HA 0.513 4.645 4.120 0.021 0.000 0.272 379 V C -0.080 176.082 176.094 0.113 0.000 1.036 379 V CA -0.893 61.533 62.300 0.210 0.000 0.880 379 V CB 0.747 32.659 31.823 0.148 0.000 0.991 379 V HN 0.232 nan 8.190 nan 0.000 0.460 380 Y N 3.400 123.741 120.300 0.069 0.000 2.328 380 Y HA 0.746 5.310 4.550 0.022 0.000 0.337 380 Y C 0.452 176.387 175.900 0.059 0.000 1.008 380 Y CA -0.351 57.784 58.100 0.058 0.000 1.129 380 Y CB 1.690 40.176 38.460 0.043 0.000 1.185 380 Y HN 0.758 nan 8.280 nan 0.000 0.476 381 A N 1.814 124.709 122.820 0.125 0.000 2.593 381 A HA 0.773 5.106 4.320 0.021 0.000 0.290 381 A C -1.438 176.189 177.584 0.071 0.000 1.126 381 A CA -0.844 51.257 52.037 0.106 0.000 0.695 381 A CB 0.732 19.788 19.000 0.093 0.000 1.290 381 A HN 0.390 nan 8.150 nan 0.000 0.414 382 V N 1.443 121.391 119.914 0.057 0.000 2.637 382 V HA 0.338 4.471 4.120 0.021 0.000 0.296 382 V C 1.784 177.888 176.094 0.016 0.000 1.046 382 V CA 0.653 62.970 62.300 0.029 0.000 1.066 382 V CB 0.954 32.778 31.823 0.002 0.000 0.968 382 V HN 1.379 nan 8.190 nan 0.000 0.483 383 A N 3.613 126.437 122.820 0.007 0.000 2.139 383 A HA -0.141 4.192 4.320 0.021 0.000 0.221 383 A C 2.188 179.771 177.584 -0.002 0.000 1.159 383 A CA 1.884 53.919 52.037 -0.002 0.000 0.662 383 A CB -0.527 18.470 19.000 -0.006 0.000 0.796 383 A HN 1.070 nan 8.150 nan 0.000 0.463 384 S N -2.100 113.611 115.700 0.019 0.000 2.561 384 S HA 0.345 4.828 4.470 0.021 0.000 0.225 384 S C 1.392 175.968 174.600 -0.040 0.000 0.977 384 S CA 0.965 59.199 58.200 0.056 0.000 0.926 384 S CB -0.314 62.989 63.200 0.171 0.000 0.769 384 S HN 1.905 nan 8.310 nan 0.000 0.533 385 G N 1.150 109.909 108.800 -0.068 0.000 2.134 385 G HA2 -0.239 3.734 3.960 0.021 0.000 0.209 385 G HA3 -0.239 3.734 3.960 0.021 0.000 0.209 385 G C -0.045 174.746 174.900 -0.181 0.000 0.993 385 G CA -0.161 44.829 45.100 -0.182 0.000 0.669 385 G HN 0.633 nan 8.290 nan 0.000 0.519 386 R N 0.012 120.520 120.500 0.014 0.000 2.221 386 R HA 0.629 4.981 4.340 0.021 0.000 0.327 386 R C -0.629 175.721 176.300 0.083 0.000 1.033 386 R CA -0.554 55.593 56.100 0.079 0.000 0.887 386 R CB 0.278 30.581 30.300 0.005 0.000 1.057 386 R HN 0.101 nan 8.270 nan 0.000 0.455 387 L N 3.622 124.946 121.223 0.168 0.000 2.329 387 L HA 0.295 4.647 4.340 0.021 0.000 0.279 387 L C -0.131 176.920 176.870 0.302 0.000 1.014 387 L CA -0.608 54.366 54.840 0.223 0.000 0.814 387 L CB 1.623 43.841 42.059 0.265 0.000 1.257 387 L HN 0.535 nan 8.230 nan 0.000 0.424 388 N N 1.811 120.656 118.700 0.241 0.000 2.439 388 N HA 0.114 4.867 4.740 0.021 0.000 0.243 388 N C 0.731 176.235 175.510 -0.009 0.000 1.088 388 N CA -0.033 53.122 53.050 0.175 0.000 0.940 388 N CB 1.045 39.625 38.487 0.154 0.000 1.180 388 N HN 0.410 nan 8.380 nan 0.000 0.505 389 V N 3.109 122.984 119.914 -0.065 0.000 2.490 389 V HA -0.203 3.930 4.120 0.021 0.000 0.250 389 V C 2.098 178.119 176.094 -0.122 0.000 1.061 389 V CA 2.050 64.263 62.300 -0.145 0.000 1.064 389 V CB -0.962 30.787 31.823 -0.124 0.000 0.670 389 V HN 0.767 nan 8.190 nan 0.000 0.461 390 A N 0.229 122.979 122.820 -0.117 0.000 2.248 390 A HA 0.120 4.452 4.320 0.021 0.000 0.210 390 A C 2.050 179.526 177.584 -0.179 0.000 1.174 390 A CA 1.262 53.231 52.037 -0.113 0.000 0.750 390 A CB -0.571 18.404 19.000 -0.040 0.000 0.780 390 A HN 0.560 nan 8.150 nan 0.000 0.478 391 G N -1.448 107.277 108.800 -0.125 0.000 3.159 391 G HA2 0.380 4.352 3.960 0.021 0.000 0.232 391 G HA3 0.380 4.352 3.960 0.021 0.000 0.232 391 G C 0.432 175.276 174.900 -0.094 0.000 1.116 391 G CA -0.376 44.659 45.100 -0.109 0.000 0.767 391 G HN 0.419 nan 8.290 nan 0.000 0.547 392 M N 2.193 121.731 119.600 -0.104 0.000 2.216 392 M HA 0.397 4.890 4.480 0.021 0.000 0.356 392 M C 0.180 176.440 176.300 -0.066 0.000 1.205 392 M CA -0.095 55.157 55.300 -0.081 0.000 1.122 392 M CB 1.607 34.140 32.600 -0.111 0.000 1.571 392 M HN 0.109 nan 8.290 nan 0.000 0.464 393 T N -0.677 113.854 114.554 -0.039 0.000 2.916 393 T HA 0.488 4.850 4.350 0.021 0.000 0.292 393 T C -2.477 172.218 174.700 -0.007 0.000 1.055 393 T CA -1.947 60.135 62.100 -0.030 0.000 1.009 393 T CB 1.770 70.618 68.868 -0.033 0.000 1.118 393 T HN 0.278 nan 8.240 nan 0.000 0.497 394 P HA -0.085 nan 4.420 nan 0.000 0.218 394 P C 0.925 178.229 177.300 0.007 0.000 1.146 394 P CA 1.042 64.146 63.100 0.006 0.000 0.813 394 P CB 0.069 31.773 31.700 0.006 0.000 0.778 395 D N -0.739 119.663 120.400 0.003 0.000 2.123 395 D HA -0.110 4.543 4.640 0.021 0.000 0.200 395 D C 1.332 177.638 176.300 0.009 0.000 0.976 395 D CA 1.268 55.271 54.000 0.006 0.000 0.831 395 D CB -0.543 40.259 40.800 0.004 0.000 0.974 395 D HN 0.354 nan 8.370 nan 0.000 0.469 396 N N 0.865 119.570 118.700 0.009 0.000 2.353 396 N HA -0.060 4.693 4.740 0.021 0.000 0.185 396 N C 1.685 177.210 175.510 0.024 0.000 1.098 396 N CA 0.011 53.071 53.050 0.016 0.000 0.872 396 N CB -0.392 38.104 38.487 0.015 0.000 0.970 396 N HN 0.047 nan 8.380 nan 0.000 0.467 397 L N 0.560 121.799 121.223 0.027 0.000 2.012 397 L HA 0.032 4.384 4.340 0.021 0.000 0.210 397 L C 2.294 179.191 176.870 0.044 0.000 1.073 397 L CA 1.749 56.621 54.840 0.053 0.000 0.748 397 L CB -1.036 41.056 42.059 0.055 0.000 0.891 397 L HN 0.280 nan 8.230 nan 0.000 0.431 398 A N -0.210 122.621 122.820 0.018 0.000 1.845 398 A HA -0.090 4.242 4.320 0.021 0.000 0.215 398 A C 0.132 177.712 177.584 -0.007 0.000 1.195 398 A CA 1.836 53.873 52.037 -0.000 0.000 0.616 398 A CB -2.054 16.944 19.000 -0.004 0.000 0.832 398 A HN 0.407 nan 8.150 nan 0.000 0.443 399 P HA -0.145 nan 4.420 nan 0.000 0.216 399 P C 1.663 178.951 177.300 -0.020 0.000 1.150 399 P CA 1.010 64.111 63.100 0.000 0.000 0.837 399 P CB -0.077 31.638 31.700 0.025 0.000 0.786 400 L N -0.501 120.728 121.223 0.009 0.000 2.017 400 L HA -0.158 4.194 4.340 0.021 0.000 0.208 400 L C 2.025 178.899 176.870 0.007 0.000 1.073 400 L CA 2.040 56.894 54.840 0.023 0.000 0.745 400 L CB -1.348 40.753 42.059 0.071 0.000 0.894 400 L HN -0.023 nan 8.230 nan 0.000 0.432 401 C N -0.015 119.295 119.300 0.017 0.000 2.435 401 C HA -0.084 4.388 4.460 0.021 0.000 0.279 401 C C 2.523 177.447 174.990 -0.111 0.000 1.321 401 C CA 0.757 59.753 59.018 -0.037 0.000 1.752 401 C CB -1.067 26.628 27.740 -0.075 0.000 1.959 401 C HN 0.599 nan 8.230 nan 0.000 0.500 402 E N 1.147 121.275 120.200 -0.120 0.000 2.106 402 E HA -0.117 4.246 4.350 0.021 0.000 0.192 402 E C 2.372 178.791 176.600 -0.303 0.000 0.984 402 E CA 1.243 57.550 56.400 -0.155 0.000 0.806 402 E CB -0.195 29.445 29.700 -0.100 0.000 0.750 402 E HN 0.691 nan 8.360 nan 0.000 0.458 403 A N 1.275 123.821 122.820 -0.457 0.000 1.873 403 A HA -0.134 4.198 4.320 0.021 0.000 0.215 403 A C 2.168 179.396 177.584 -0.594 0.000 1.186 403 A CA 0.883 52.300 52.037 -1.034 0.000 0.616 403 A CB -0.503 17.941 19.000 -0.927 0.000 0.823 403 A HN 0.108 nan 8.150 nan 0.000 0.442 404 I N -0.354 120.069 120.570 -0.246 0.000 2.179 404 I HA -0.218 3.964 4.170 0.021 0.000 0.242 404 I C 2.322 178.394 176.117 -0.075 0.000 1.088 404 I CA 1.146 62.409 61.300 -0.062 0.000 1.357 404 I CB -0.248 37.801 38.000 0.082 0.000 1.051 404 I HN 0.147 nan 8.210 nan 0.000 0.409 405 V N 1.071 120.908 119.914 -0.128 0.000 2.407 405 V HA -0.178 3.955 4.120 0.021 0.000 0.248 405 V C 1.577 177.626 176.094 -0.073 0.000 1.055 405 V CA 1.239 63.470 62.300 -0.114 0.000 1.049 405 V CB -1.024 30.721 31.823 -0.130 0.000 0.662 405 V HN 0.428 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.256 121.223 0.055 0.000 2.949 409 L HA 0.000 4.353 4.340 0.021 0.000 0.249 409 L CA 0.000 54.875 54.840 0.058 0.000 0.813 409 L CB 0.000 42.068 42.059 0.016 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502