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 1cnk_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLILF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.359 175.328 0.051 0.000 0.993 4 H CA 0.000 56.061 56.048 0.022 0.000 1.023 4 H CB 0.000 29.711 29.762 -0.084 0.000 1.292 5 W N 1.076 122.471 121.300 0.158 0.000 2.129 5 W HA 0.670 5.347 4.660 0.028 0.000 0.349 5 W C -0.289 176.270 176.519 0.066 0.000 1.279 5 W CA -0.008 57.382 57.345 0.075 0.000 1.306 5 W CB 0.176 29.457 29.460 -0.297 0.000 1.140 5 W HN 0.865 nan 8.180 nan 0.000 0.613 6 G N 0.521 109.486 108.800 0.275 0.000 2.578 6 G HA2 0.354 4.308 3.960 -0.011 0.000 0.302 6 G HA3 0.354 4.308 3.960 -0.011 0.000 0.302 6 G C -1.875 172.957 174.900 -0.113 0.000 1.243 6 G CA -0.724 44.297 45.100 -0.131 0.000 0.843 6 G HN 0.450 nan 8.290 nan 0.000 0.486 7 Y N 0.781 121.057 120.300 -0.040 0.000 2.612 7 Y HA 0.452 4.988 4.550 -0.024 0.000 0.250 7 Y C 1.611 177.449 175.900 -0.102 0.000 1.175 7 Y CA -0.122 57.963 58.100 -0.024 0.000 1.205 7 Y CB 0.976 39.421 38.460 -0.025 0.000 1.201 7 Y HN 0.657 nan 8.280 nan 0.000 0.532 8 G N 0.063 108.851 108.800 -0.020 0.000 2.588 8 G HA2 0.136 4.089 3.960 -0.011 0.000 0.281 8 G HA3 0.136 4.089 3.960 -0.011 0.000 0.281 8 G C 0.845 175.718 174.900 -0.046 0.000 1.236 8 G CA -0.311 44.772 45.100 -0.028 0.000 0.969 8 G HN 0.066 nan 8.290 nan 0.000 0.504 9 K N -0.898 119.444 120.400 -0.097 0.000 2.148 9 K HA -0.056 4.257 4.320 -0.011 0.000 0.204 9 K C 1.902 178.372 176.600 -0.216 0.000 1.050 9 K CA 1.578 57.762 56.287 -0.172 0.000 0.942 9 K CB -0.424 31.900 32.500 -0.294 0.000 0.724 9 K HN 0.668 nan 8.250 nan 0.000 0.446 10 H N -1.089 117.924 119.070 -0.096 0.000 2.563 10 H HA 0.133 4.681 4.556 -0.013 0.000 0.264 10 H C 0.209 175.206 175.328 -0.552 0.000 0.957 10 H CA 0.863 56.730 56.048 -0.301 0.000 1.173 10 H CB 0.247 29.905 29.762 -0.173 0.000 1.420 10 H HN 0.370 nan 8.280 nan 0.000 0.551 11 N N -0.579 118.015 118.700 -0.177 0.000 2.232 11 N HA 0.097 4.830 4.740 -0.011 0.000 0.240 11 N C 0.488 176.114 175.510 0.193 0.000 1.307 11 N CA 0.147 53.182 53.050 -0.025 0.000 0.859 11 N CB -0.023 38.482 38.487 0.030 0.000 1.260 11 N HN 0.134 nan 8.380 nan 0.000 0.501 12 G N 1.153 110.014 108.800 0.103 0.000 2.588 12 G HA2 0.353 4.306 3.960 -0.011 0.000 0.281 12 G HA3 0.353 4.306 3.960 -0.011 0.000 0.281 12 G C -1.496 173.058 174.900 -0.577 0.000 1.236 12 G CA -1.325 43.727 45.100 -0.080 0.000 0.969 12 G HN -0.110 nan 8.290 nan 0.000 0.504 13 P HA -0.235 nan 4.420 nan 0.000 0.219 13 P C 1.772 178.579 177.300 -0.821 0.000 1.153 13 P CA 1.885 63.917 63.100 -1.780 0.000 0.865 13 P CB 0.168 31.210 31.700 -1.097 0.000 0.788 14 E N -1.729 118.196 120.200 -0.457 0.000 2.338 14 E HA -0.202 4.141 4.350 -0.011 0.000 0.197 14 E C 1.413 177.896 176.600 -0.195 0.000 1.007 14 E CA 1.317 57.545 56.400 -0.287 0.000 0.849 14 E CB -1.090 28.426 29.700 -0.307 0.000 0.774 14 E HN 0.499 nan 8.360 nan 0.000 0.506 15 H N -1.295 117.747 119.070 -0.047 0.000 2.639 15 H HA 0.049 4.599 4.556 -0.009 0.000 0.267 15 H C 1.255 176.666 175.328 0.139 0.000 0.958 15 H CA 0.201 56.288 56.048 0.063 0.000 1.221 15 H CB -0.021 29.788 29.762 0.079 0.000 1.446 15 H HN 0.177 nan 8.280 nan 0.000 0.512 16 W N 2.139 123.544 121.300 0.176 0.000 2.313 16 W HA -0.199 4.455 4.660 -0.010 0.000 0.293 16 W C 2.462 179.085 176.519 0.172 0.000 1.216 16 W CA 1.561 59.013 57.345 0.178 0.000 1.223 16 W CB -1.353 28.148 29.460 0.067 0.000 1.138 16 W HN 0.594 nan 8.180 nan 0.000 0.535 17 H N -0.702 118.549 119.070 0.301 0.000 2.457 17 H HA -0.074 4.476 4.556 -0.010 0.000 0.297 17 H C 1.800 177.204 175.328 0.128 0.000 1.092 17 H CA 1.980 58.140 56.048 0.186 0.000 1.309 17 H CB -0.735 29.083 29.762 0.094 0.000 1.382 17 H HN 0.061 nan 8.280 nan 0.000 0.535 18 K N -0.098 119.994 120.400 -0.513 0.000 2.211 18 K HA -0.090 4.223 4.320 -0.011 0.000 0.203 18 K C 0.967 177.456 176.600 -0.184 0.000 1.050 18 K CA 1.367 57.452 56.287 -0.336 0.000 0.945 18 K CB 0.231 32.542 32.500 -0.314 0.000 0.732 18 K HN 0.455 nan 8.250 nan 0.000 0.451 19 D N -0.952 119.330 120.400 -0.197 0.000 2.423 19 D HA 0.065 4.699 4.640 -0.011 0.000 0.212 19 D C -0.397 175.386 176.300 -0.862 0.000 1.060 19 D CA 0.530 54.215 54.000 -0.524 0.000 0.872 19 D CB 0.577 40.974 40.800 -0.672 0.000 1.012 19 D HN 0.021 nan 8.370 nan 0.000 0.503 20 F N 0.233 120.177 119.950 -0.011 0.000 2.686 20 F HA 0.315 4.835 4.527 -0.012 0.000 0.365 20 F C -1.901 173.924 175.800 0.043 0.000 1.196 20 F CA -1.927 56.064 58.000 -0.015 0.000 1.198 20 F CB 1.912 40.868 39.000 -0.073 0.000 1.454 20 F HN -0.264 nan 8.300 nan 0.000 0.539 21 P HA -0.221 nan 4.420 nan 0.000 0.217 21 P C 2.057 179.438 177.300 0.135 0.000 1.148 21 P CA 1.356 64.532 63.100 0.126 0.000 0.828 21 P CB 0.403 32.142 31.700 0.065 0.000 0.783 22 I N -1.148 119.500 120.570 0.130 0.000 2.800 22 I HA -0.253 3.911 4.170 -0.011 0.000 0.266 22 I C 1.811 177.999 176.117 0.117 0.000 1.249 22 I CA 0.710 62.072 61.300 0.104 0.000 1.458 22 I CB -0.244 37.807 38.000 0.084 0.000 1.093 22 I HN -0.093 nan 8.210 nan 0.000 0.466 23 A N 0.709 123.629 122.820 0.167 0.000 1.986 23 A HA -0.243 4.071 4.320 -0.011 0.000 0.220 23 A C 2.007 179.662 177.584 0.118 0.000 1.171 23 A CA 1.658 53.802 52.037 0.178 0.000 0.640 23 A CB -0.375 18.791 19.000 0.276 0.000 0.811 23 A HN 0.498 nan 8.150 nan 0.000 0.451 24 K N 0.037 120.495 120.400 0.097 0.000 2.500 24 K HA 0.231 4.544 4.320 -0.011 0.000 0.206 24 K C 0.934 177.562 176.600 0.047 0.000 1.034 24 K CA 0.092 56.408 56.287 0.048 0.000 1.179 24 K CB 0.295 32.807 32.500 0.019 0.000 0.884 24 K HN 0.406 nan 8.250 nan 0.000 0.493 25 G N 1.127 109.965 108.800 0.062 0.000 2.631 25 G HA2 -0.060 3.894 3.960 -0.011 0.000 0.271 25 G HA3 -0.060 3.894 3.960 -0.011 0.000 0.271 25 G C 0.519 175.451 174.900 0.053 0.000 1.302 25 G CA -0.333 44.800 45.100 0.057 0.000 1.002 25 G HN 0.127 nan 8.290 nan 0.000 0.519 26 E N -0.770 119.463 120.200 0.054 0.000 2.474 26 E HA 0.049 4.393 4.350 -0.011 0.000 0.194 26 E C 1.331 177.979 176.600 0.079 0.000 1.041 26 E CA 0.144 56.577 56.400 0.056 0.000 0.874 26 E CB 0.706 30.435 29.700 0.047 0.000 0.914 26 E HN 0.392 nan 8.360 nan 0.000 0.498 27 R N 1.138 121.696 120.500 0.096 0.000 2.734 27 R HA 0.119 4.453 4.340 -0.011 0.000 0.395 27 R C -0.275 176.127 176.300 0.169 0.000 1.096 27 R CA -0.121 56.062 56.100 0.138 0.000 1.071 27 R CB 0.470 30.843 30.300 0.121 0.000 1.348 27 R HN -0.042 nan 8.270 nan 0.000 0.600 28 Q N 0.209 120.095 119.800 0.144 0.000 2.306 28 Q HA 0.320 4.654 4.340 -0.011 0.000 0.241 28 Q C -0.352 175.753 176.000 0.174 0.000 0.948 28 Q CA 0.182 56.073 55.803 0.148 0.000 0.886 28 Q CB 2.117 30.916 28.738 0.102 0.000 1.227 28 Q HN 0.102 nan 8.270 nan 0.000 0.457 29 S N 2.138 117.941 115.700 0.173 0.000 2.600 29 S HA 0.666 5.130 4.470 -0.011 0.000 0.300 29 S C -2.316 172.276 174.600 -0.015 0.000 1.087 29 S CA -1.129 57.123 58.200 0.086 0.000 0.965 29 S CB 2.053 65.330 63.200 0.129 0.000 1.089 29 S HN 0.456 nan 8.310 nan 0.000 0.496 30 P HA 0.544 nan 4.420 nan 0.000 0.297 30 P C -1.016 176.108 177.300 -0.295 0.000 1.307 30 P CA -0.457 62.312 63.100 -0.551 0.000 0.773 30 P CB 0.655 31.809 31.700 -0.909 0.000 1.265 31 V N -4.429 115.299 119.914 -0.310 0.000 3.160 31 V HA 0.571 4.684 4.120 -0.011 0.000 0.310 31 V C -0.862 175.153 176.094 -0.132 0.000 1.181 31 V CA -1.079 61.099 62.300 -0.204 0.000 1.047 31 V CB 1.427 33.044 31.823 -0.343 0.000 1.068 31 V HN 0.454 nan 8.190 nan 0.000 0.441 32 D N 0.546 120.869 120.400 -0.127 0.000 2.256 32 D HA 0.486 5.119 4.640 -0.011 0.000 0.250 32 D C -0.521 175.677 176.300 -0.169 0.000 1.093 32 D CA -0.187 53.750 54.000 -0.106 0.000 0.882 32 D CB 1.113 41.859 40.800 -0.090 0.000 1.185 32 D HN 0.640 nan 8.370 nan 0.000 0.437 33 I N 3.267 123.712 120.570 -0.209 0.000 2.297 33 I HA 0.129 4.292 4.170 -0.011 0.000 0.291 33 I C -0.102 175.825 176.117 -0.316 0.000 1.033 33 I CA -0.583 60.503 61.300 -0.357 0.000 1.253 33 I CB 1.027 38.645 38.000 -0.636 0.000 1.396 33 I HN 0.362 nan 8.210 nan 0.000 0.476 34 D N 5.118 125.385 120.400 -0.222 0.000 2.393 34 D HA 0.025 4.658 4.640 -0.011 0.000 0.232 34 D C 1.475 177.691 176.300 -0.139 0.000 1.192 34 D CA -0.290 53.632 54.000 -0.129 0.000 0.882 34 D CB 1.118 41.884 40.800 -0.057 0.000 1.038 34 D HN 0.654 nan 8.370 nan 0.000 0.499 35 T N 1.149 115.599 114.554 -0.172 0.000 2.897 35 T HA -0.213 4.130 4.350 -0.011 0.000 0.271 35 T C 1.233 175.833 174.700 -0.167 0.000 1.084 35 T CA 1.275 63.295 62.100 -0.133 0.000 1.123 35 T CB -0.431 68.378 68.868 -0.099 0.000 0.865 35 T HN 0.526 nan 8.240 nan 0.000 0.496 36 H N -0.522 118.573 119.070 0.042 0.000 2.563 36 H HA 0.291 4.841 4.556 -0.011 0.000 0.264 36 H C 1.897 177.240 175.328 0.024 0.000 0.957 36 H CA 0.861 56.932 56.048 0.040 0.000 1.173 36 H CB 0.506 30.284 29.762 0.026 0.000 1.420 36 H HN 0.316 nan 8.280 nan 0.000 0.551 37 T N -0.325 114.284 114.554 0.091 0.000 3.001 37 T HA 0.301 4.645 4.350 -0.011 0.000 0.251 37 T C 0.869 175.588 174.700 0.033 0.000 1.040 37 T CA 0.155 62.287 62.100 0.053 0.000 0.985 37 T CB 0.117 69.002 68.868 0.028 0.000 1.011 37 T HN 0.326 nan 8.240 nan 0.000 0.509 38 A N 2.323 125.159 122.820 0.027 0.000 2.492 38 A HA 0.349 4.662 4.320 -0.011 0.000 0.254 38 A C 0.437 178.054 177.584 0.055 0.000 1.091 38 A CA -0.027 52.039 52.037 0.048 0.000 0.768 38 A CB 0.178 19.239 19.000 0.101 0.000 1.028 38 A HN 0.010 nan 8.150 nan 0.000 0.498 39 K N 2.596 123.021 120.400 0.042 0.000 2.316 39 K HA 0.083 4.396 4.320 -0.011 0.000 0.289 39 K C -0.799 175.791 176.600 -0.017 0.000 1.070 39 K CA -0.077 56.224 56.287 0.024 0.000 0.928 39 K CB 0.373 32.878 32.500 0.010 0.000 1.039 39 K HN 0.688 nan 8.250 nan 0.000 0.480 40 Y N 3.233 123.479 120.300 -0.090 0.000 2.544 40 Y HA -0.007 4.537 4.550 -0.011 0.000 0.330 40 Y C -0.199 175.647 175.900 -0.091 0.000 1.136 40 Y CA -0.165 57.846 58.100 -0.148 0.000 1.417 40 Y CB 0.484 38.855 38.460 -0.148 0.000 1.229 40 Y HN 0.450 nan 8.280 nan 0.000 0.532 41 D N 9.049 128.852 120.400 -0.995 0.000 2.461 41 D HA 0.273 4.907 4.640 -0.011 0.000 0.240 41 D C -2.116 173.655 176.300 -0.881 0.000 1.094 41 D CA -2.492 51.090 54.000 -0.696 0.000 0.868 41 D CB 1.637 42.244 40.800 -0.321 0.000 1.062 41 D HN 0.391 nan 8.370 nan 0.000 0.530 42 P HA -0.071 nan 4.420 nan 0.000 0.234 42 P C 0.782 178.003 177.300 -0.132 0.000 1.167 42 P CA 0.435 63.360 63.100 -0.292 0.000 0.763 42 P CB 0.216 31.933 31.700 0.029 0.000 0.835 43 S N -1.287 114.327 115.700 -0.143 0.000 2.558 43 S HA 0.090 4.554 4.470 -0.011 0.000 0.217 43 S C 0.928 175.498 174.600 -0.051 0.000 0.975 43 S CA -0.323 57.836 58.200 -0.069 0.000 0.912 43 S CB -0.910 62.259 63.200 -0.051 0.000 0.776 43 S HN 0.048 nan 8.310 nan 0.000 0.526 44 L N 2.671 123.846 121.223 -0.079 0.000 2.410 44 L HA 0.268 4.601 4.340 -0.011 0.000 0.273 44 L C 0.357 177.242 176.870 0.025 0.000 1.152 44 L CA -0.304 54.532 54.840 -0.008 0.000 0.855 44 L CB 0.419 42.465 42.059 -0.022 0.000 1.129 44 L HN 0.092 nan 8.230 nan 0.000 0.463 45 K N 3.566 123.999 120.400 0.056 0.000 2.090 45 K HA 0.450 4.764 4.320 -0.011 0.000 0.250 45 K C -2.254 174.405 176.600 0.098 0.000 1.004 45 K CA -2.150 54.166 56.287 0.049 0.000 0.919 45 K CB 0.209 32.722 32.500 0.022 0.000 1.045 45 K HN 0.201 nan 8.250 nan 0.000 0.471 46 P HA 0.156 nan 4.420 nan 0.000 0.272 46 P C -0.073 177.258 177.300 0.052 0.000 1.223 46 P CA -0.232 62.923 63.100 0.093 0.000 0.784 46 P CB 0.470 32.193 31.700 0.039 0.000 0.923 47 L N 1.121 122.374 121.223 0.050 0.000 2.464 47 L HA 0.257 4.590 4.340 -0.011 0.000 0.264 47 L C 0.769 177.575 176.870 -0.106 0.000 1.199 47 L CA 0.439 55.218 54.840 -0.103 0.000 0.818 47 L CB 0.527 42.475 42.059 -0.186 0.000 1.102 47 L HN 0.345 nan 8.230 nan 0.000 0.473 48 S N 1.395 117.004 115.700 -0.153 0.000 2.774 48 S HA 0.457 4.921 4.470 -0.011 0.000 0.297 48 S C -0.858 173.612 174.600 -0.216 0.000 1.143 48 S CA -0.569 57.543 58.200 -0.146 0.000 1.090 48 S CB 0.913 64.049 63.200 -0.105 0.000 1.019 48 S HN 0.244 nan 8.310 nan 0.000 0.482 49 V N 4.755 124.505 119.914 -0.274 0.000 2.328 49 V HA 0.434 4.548 4.120 -0.011 0.000 0.278 49 V C -0.034 175.820 176.094 -0.402 0.000 1.021 49 V CA -0.525 61.496 62.300 -0.465 0.000 0.838 49 V CB 1.325 32.780 31.823 -0.613 0.000 0.999 49 V HN 0.829 nan 8.190 nan 0.000 0.447 50 S N 5.244 120.777 115.700 -0.278 0.000 2.567 50 S HA 0.422 4.885 4.470 -0.011 0.000 0.262 50 S C -0.210 174.459 174.600 0.114 0.000 1.237 50 S CA -0.363 57.784 58.200 -0.088 0.000 1.093 50 S CB -0.010 63.170 63.200 -0.033 0.000 1.095 50 S HN 0.643 nan 8.310 nan 0.000 0.489 51 Y N 1.754 122.035 120.300 -0.032 0.000 2.607 51 Y HA 0.135 4.680 4.550 -0.009 0.000 0.266 51 Y C 1.682 177.573 175.900 -0.014 0.000 1.178 51 Y CA -1.671 56.411 58.100 -0.030 0.000 1.226 51 Y CB -0.391 38.045 38.460 -0.041 0.000 1.144 51 Y HN 0.583 nan 8.280 nan 0.000 0.528 52 D N -0.943 119.536 120.400 0.131 0.000 2.219 52 D HA -0.140 4.494 4.640 -0.011 0.000 0.205 52 D C 0.861 177.200 176.300 0.064 0.000 0.970 52 D CA 0.920 54.965 54.000 0.075 0.000 0.851 52 D CB 0.190 41.014 40.800 0.040 0.000 0.943 52 D HN 0.222 nan 8.370 nan 0.000 0.488 53 Q N 0.387 120.229 119.800 0.071 0.000 2.201 53 Q HA 0.370 4.703 4.340 -0.011 0.000 0.236 53 Q C -0.202 175.845 176.000 0.078 0.000 0.857 53 Q CA -0.335 55.505 55.803 0.061 0.000 1.025 53 Q CB 1.063 29.829 28.738 0.047 0.000 1.124 53 Q HN 0.300 nan 8.270 nan 0.000 0.473 54 A N 0.794 123.669 122.820 0.091 0.000 2.477 54 A HA 0.306 4.620 4.320 -0.011 0.000 0.246 54 A C 0.074 177.783 177.584 0.208 0.000 1.078 54 A CA 0.441 52.554 52.037 0.126 0.000 0.770 54 A CB 0.296 19.324 19.000 0.047 0.000 1.011 54 A HN 0.106 nan 8.150 nan 0.000 0.494 55 T N 2.630 117.351 114.554 0.278 0.000 2.977 55 T HA 0.421 4.764 4.350 -0.011 0.000 0.346 55 T C 0.230 175.029 174.700 0.164 0.000 1.140 55 T CA -0.141 62.073 62.100 0.190 0.000 1.040 55 T CB 0.344 69.282 68.868 0.116 0.000 1.046 55 T HN 0.895 nan 8.240 nan 0.000 0.494 56 S N 3.228 118.914 115.700 -0.022 0.000 2.580 56 S HA 0.497 4.960 4.470 -0.011 0.000 0.274 56 S C 0.919 175.393 174.600 -0.210 0.000 1.329 56 S CA -0.814 57.094 58.200 -0.486 0.000 1.036 56 S CB 0.909 63.803 63.200 -0.511 0.000 0.919 56 S HN 0.554 nan 8.310 nan 0.000 0.515 57 L N 0.978 122.075 121.223 -0.210 0.000 2.453 57 L HA 0.420 4.754 4.340 -0.011 0.000 0.190 57 L C 1.242 178.090 176.870 -0.036 0.000 1.093 57 L CA -0.061 54.727 54.840 -0.086 0.000 0.834 57 L CB -0.106 41.918 42.059 -0.058 0.000 1.090 57 L HN 0.858 nan 8.230 nan 0.000 0.489 58 R N -0.123 120.351 120.500 -0.044 0.000 2.781 58 R HA 0.539 4.872 4.340 -0.011 0.000 0.268 58 R C -1.777 174.485 176.300 -0.063 0.000 1.047 58 R CA -0.683 55.426 56.100 0.014 0.000 0.925 58 R CB 2.205 32.497 30.300 -0.013 0.000 1.246 58 R HN -0.000 nan 8.270 nan 0.000 0.456 59 I N 1.355 121.862 120.570 -0.104 0.000 2.545 59 I HA 0.527 4.691 4.170 -0.011 0.000 0.292 59 I C -1.728 174.312 176.117 -0.127 0.000 1.040 59 I CA -1.336 59.819 61.300 -0.242 0.000 1.068 59 I CB 2.041 39.706 38.000 -0.558 0.000 1.251 59 I HN 0.652 nan 8.210 nan 0.000 0.424 60 L N 7.729 128.911 121.223 -0.069 0.000 2.431 60 L HA 0.545 4.879 4.340 -0.011 0.000 0.266 60 L C -1.452 175.447 176.870 0.048 0.000 0.978 60 L CA -0.326 54.503 54.840 -0.018 0.000 0.822 60 L CB 1.795 43.847 42.059 -0.011 0.000 1.310 60 L HN 0.613 nan 8.230 nan 0.000 0.409 61 N N 2.605 121.327 118.700 0.038 0.000 2.420 61 N HA 0.192 4.925 4.740 -0.011 0.000 0.249 61 N C -0.291 175.253 175.510 0.057 0.000 1.033 61 N CA -0.233 52.863 53.050 0.078 0.000 0.944 61 N CB 0.772 39.281 38.487 0.038 0.000 1.113 61 N HN 0.792 nan 8.380 nan 0.000 0.502 62 N N 2.855 121.604 118.700 0.082 0.000 2.235 62 N HA 0.183 4.916 4.740 -0.011 0.000 0.209 62 N C 1.017 176.533 175.510 0.009 0.000 1.122 62 N CA 0.179 53.277 53.050 0.081 0.000 0.845 62 N CB 0.164 38.735 38.487 0.141 0.000 1.004 62 N HN 0.634 nan 8.380 nan 0.000 0.499 63 G N -0.171 108.596 108.800 -0.056 0.000 2.199 63 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.254 63 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.254 63 G C 0.655 175.327 174.900 -0.380 0.000 0.982 63 G CA 0.666 45.622 45.100 -0.240 0.000 0.632 63 G HN 0.583 nan 8.290 nan 0.000 0.529 64 H N -0.682 118.474 119.070 0.143 0.000 3.266 64 H HA 0.628 5.201 4.556 0.029 0.000 0.246 64 H C 1.199 176.632 175.328 0.173 0.000 0.998 64 H CA 1.180 57.369 56.048 0.234 0.000 1.152 64 H CB 1.015 30.856 29.762 0.131 0.000 1.466 64 H HN 1.172 nan 8.280 nan 0.000 0.481 65 A N 0.987 123.908 122.820 0.168 0.000 2.457 65 A HA 0.461 4.774 4.320 -0.011 0.000 0.305 65 A C -1.947 175.724 177.584 0.144 0.000 1.110 65 A CA -0.745 51.319 52.037 0.045 0.000 0.616 65 A CB 0.313 19.208 19.000 -0.176 0.000 1.371 65 A HN 0.118 nan 8.150 nan 0.000 0.525 66 F N 0.316 120.347 119.950 0.135 0.000 2.507 66 F HA 0.822 5.329 4.527 -0.033 0.000 0.325 66 F C -0.631 175.184 175.800 0.024 0.000 1.116 66 F CA -1.226 56.789 58.000 0.025 0.000 0.930 66 F CB 1.277 40.233 39.000 -0.072 0.000 1.146 66 F HN 0.299 nan 8.300 nan 0.000 0.447 67 N N 2.330 121.069 118.700 0.066 0.000 2.405 67 N HA 0.525 5.259 4.740 -0.011 0.000 0.299 67 N C -1.282 174.127 175.510 -0.169 0.000 1.075 67 N CA -0.636 52.387 53.050 -0.045 0.000 0.884 67 N CB 2.539 41.024 38.487 -0.004 0.000 1.194 67 N HN 0.538 nan 8.380 nan 0.000 0.491 68 V N 1.959 121.606 119.914 -0.445 0.000 2.370 68 V HA 0.264 4.377 4.120 -0.011 0.000 0.283 68 V C 0.169 176.015 176.094 -0.413 0.000 1.023 68 V CA -0.608 61.336 62.300 -0.593 0.000 0.857 68 V CB 1.094 32.241 31.823 -1.126 0.000 0.985 68 V HN 0.546 nan 8.190 nan 0.000 0.443 69 E N 3.841 123.861 120.200 -0.300 0.000 2.242 69 E HA 0.615 4.959 4.350 -0.011 0.000 0.275 69 E C -1.377 175.053 176.600 -0.282 0.000 1.002 69 E CA -0.322 55.985 56.400 -0.155 0.000 0.841 69 E CB 1.749 31.393 29.700 -0.094 0.000 1.109 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.513 120.445 119.950 -0.030 0.000 2.579 70 F HA 0.182 4.703 4.527 -0.010 0.000 0.324 70 F C 0.116 175.928 175.800 0.021 0.000 1.058 70 F CA -1.108 56.896 58.000 0.007 0.000 0.944 70 F CB 1.363 40.358 39.000 -0.008 0.000 1.245 70 F HN 0.308 nan 8.300 nan 0.000 0.477 71 D N 1.438 121.964 120.400 0.211 0.000 2.338 71 D HA 0.088 4.721 4.640 -0.011 0.000 0.255 71 D C -0.150 176.254 176.300 0.174 0.000 1.237 71 D CA -0.155 53.934 54.000 0.149 0.000 0.883 71 D CB 0.375 41.240 40.800 0.108 0.000 1.087 71 D HN 0.496 nan 8.370 nan 0.000 0.485 72 D N 1.402 121.917 120.400 0.193 0.000 2.615 72 D HA -0.029 4.604 4.640 -0.011 0.000 0.236 72 D C 0.683 177.132 176.300 0.248 0.000 1.233 72 D CA -0.265 53.873 54.000 0.231 0.000 0.829 72 D CB -0.304 40.734 40.800 0.396 0.000 1.024 72 D HN 0.209 nan 8.370 nan 0.000 0.490 73 S N -1.160 114.641 115.700 0.169 0.000 2.522 73 S HA 0.036 4.500 4.470 -0.011 0.000 0.227 73 S C 0.743 175.412 174.600 0.115 0.000 0.986 73 S CA 0.122 58.410 58.200 0.148 0.000 0.929 73 S CB 0.025 63.287 63.200 0.103 0.000 0.769 73 S HN 0.322 nan 8.310 nan 0.000 0.529 74 Q N -0.228 119.624 119.800 0.086 0.000 2.590 74 Q HA 0.321 4.655 4.340 -0.011 0.000 0.295 74 Q C -1.928 174.078 176.000 0.010 0.000 0.973 74 Q CA -0.903 54.927 55.803 0.044 0.000 0.768 74 Q CB 1.141 29.903 28.738 0.040 0.000 1.479 74 Q HN 0.007 nan 8.270 nan 0.000 0.419 75 D N 1.521 121.912 120.400 -0.016 0.000 2.662 75 D HA 0.049 4.682 4.640 -0.011 0.000 0.228 75 D C 0.199 176.498 176.300 -0.002 0.000 1.093 75 D CA 0.588 54.567 54.000 -0.035 0.000 1.075 75 D CB 0.278 41.051 40.800 -0.046 0.000 1.122 75 D HN 0.265 nan 8.370 nan 0.000 0.475 76 K N 0.231 120.640 120.400 0.016 0.000 2.121 76 K HA 0.204 4.518 4.320 -0.011 0.000 0.203 76 K C 0.698 177.331 176.600 0.055 0.000 1.041 76 K CA 0.388 56.698 56.287 0.039 0.000 0.969 76 K CB 0.529 33.063 32.500 0.057 0.000 0.799 76 K HN 0.129 nan 8.250 nan 0.000 0.456 77 A N 2.036 124.882 122.820 0.044 0.000 2.293 77 A HA 0.469 4.782 4.320 -0.011 0.000 0.312 77 A C -0.439 177.237 177.584 0.153 0.000 1.309 77 A CA -0.663 51.435 52.037 0.101 0.000 0.839 77 A CB 0.441 19.342 19.000 -0.166 0.000 1.155 77 A HN 0.058 nan 8.150 nan 0.000 0.501 78 V N 0.618 120.645 119.914 0.188 0.000 3.001 78 V HA 0.917 5.030 4.120 -0.011 0.000 0.314 78 V C -0.890 175.236 176.094 0.053 0.000 1.099 78 V CA -1.058 61.309 62.300 0.112 0.000 0.989 78 V CB 1.700 33.525 31.823 0.003 0.000 1.040 78 V HN 0.899 nan 8.190 nan 0.000 0.434 79 L N 2.961 124.159 121.223 -0.042 0.000 2.385 79 L HA 0.893 5.227 4.340 -0.011 0.000 0.273 79 L C -0.400 176.371 176.870 -0.166 0.000 0.990 79 L CA -0.037 54.661 54.840 -0.237 0.000 0.821 79 L CB 1.582 43.275 42.059 -0.610 0.000 1.279 79 L HN 1.133 nan 8.230 nan 0.000 0.412 80 K N 2.971 123.265 120.400 -0.177 0.000 2.428 80 K HA 0.917 5.231 4.320 -0.011 0.000 0.279 80 K C -0.091 176.424 176.600 -0.142 0.000 1.041 80 K CA -0.544 55.672 56.287 -0.118 0.000 0.887 80 K CB 0.814 33.281 32.500 -0.055 0.000 1.535 80 K HN 1.078 nan 8.250 nan 0.000 0.417 81 G N -0.513 108.230 108.800 -0.096 0.000 2.553 81 G HA2 0.143 4.097 3.960 -0.011 0.000 0.242 81 G HA3 0.143 4.097 3.960 -0.011 0.000 0.242 81 G C 0.637 175.473 174.900 -0.107 0.000 1.277 81 G CA 0.662 45.713 45.100 -0.081 0.000 0.910 81 G HN 1.820 nan 8.290 nan 0.000 0.576 82 G N -0.465 108.298 108.800 -0.062 0.000 2.634 82 G HA2 -0.073 3.880 3.960 -0.011 0.000 0.309 82 G HA3 -0.073 3.880 3.960 -0.011 0.000 0.309 82 G C -0.303 174.591 174.900 -0.010 0.000 1.265 82 G CA 1.906 46.983 45.100 -0.037 0.000 0.998 82 G HN 1.595 nan 8.290 nan 0.000 0.551 83 P HA 0.271 nan 4.420 nan 0.000 0.255 83 P C 0.655 177.918 177.300 -0.061 0.000 1.248 83 P CA 0.185 63.272 63.100 -0.023 0.000 0.807 83 P CB 0.052 31.751 31.700 -0.002 0.000 1.150 84 L N 0.544 121.700 121.223 -0.112 0.000 2.375 84 L HA 0.354 4.687 4.340 -0.011 0.000 0.271 84 L C 0.356 177.237 176.870 0.018 0.000 1.107 84 L CA -0.290 54.500 54.840 -0.084 0.000 0.806 84 L CB 0.424 42.352 42.059 -0.218 0.000 1.146 84 L HN -0.216 nan 8.230 nan 0.000 0.447 85 D N 1.896 122.355 120.400 0.099 0.000 2.278 85 D HA 0.555 5.189 4.640 -0.011 0.000 0.245 85 D C 0.384 176.747 176.300 0.105 0.000 1.052 85 D CA 0.364 54.406 54.000 0.071 0.000 0.834 85 D CB 2.057 42.888 40.800 0.051 0.000 1.194 85 D HN 0.762 nan 8.370 nan 0.000 0.481 86 G N 1.379 110.200 108.800 0.033 0.000 2.760 86 G HA2 -0.098 3.856 3.960 -0.011 0.000 0.246 86 G HA3 -0.098 3.856 3.960 -0.011 0.000 0.246 86 G C -0.207 174.708 174.900 0.025 0.000 1.359 86 G CA -0.256 44.832 45.100 -0.021 0.000 0.861 86 G HN 0.666 nan 8.290 nan 0.000 0.541 87 T N -1.070 113.436 114.554 -0.081 0.000 2.797 87 T HA 0.685 5.029 4.350 -0.011 0.000 0.279 87 T C -0.883 173.724 174.700 -0.154 0.000 0.991 87 T CA -0.506 61.568 62.100 -0.043 0.000 0.979 87 T CB 1.179 69.998 68.868 -0.082 0.000 0.943 87 T HN 0.872 nan 8.240 nan 0.000 0.444 88 Y N 2.524 122.722 120.300 -0.169 0.000 2.331 88 Y HA 0.538 5.080 4.550 -0.012 0.000 0.338 88 Y C 0.795 176.593 175.900 -0.170 0.000 0.992 88 Y CA -1.127 56.871 58.100 -0.170 0.000 1.121 88 Y CB 1.422 39.820 38.460 -0.103 0.000 1.184 88 Y HN 0.598 nan 8.280 nan 0.000 0.469 89 R N 2.980 123.311 120.500 -0.281 0.000 2.349 89 R HA 0.425 4.759 4.340 -0.011 0.000 0.299 89 R C -1.023 175.198 176.300 -0.133 0.000 1.027 89 R CA -1.023 54.892 56.100 -0.308 0.000 0.958 89 R CB 0.713 30.562 30.300 -0.752 0.000 1.047 89 R HN 0.690 nan 8.270 nan 0.000 0.468 90 L N 5.631 126.826 121.223 -0.046 0.000 2.410 90 L HA 0.137 4.471 4.340 -0.011 0.000 0.273 90 L C 0.357 177.149 176.870 -0.129 0.000 1.144 90 L CA 0.823 55.497 54.840 -0.277 0.000 0.863 90 L CB 0.789 42.530 42.059 -0.529 0.000 1.140 90 L HN 0.864 nan 8.230 nan 0.000 0.463 91 I N 4.693 125.228 120.570 -0.058 0.000 3.883 91 I HA 0.268 4.431 4.170 -0.011 0.000 0.305 91 I C -0.802 175.366 176.117 0.084 0.000 1.247 91 I CA -0.004 61.344 61.300 0.080 0.000 1.350 91 I CB 0.563 38.621 38.000 0.097 0.000 1.194 91 I HN 0.637 nan 8.210 nan 0.000 0.441 92 L N -1.578 119.658 121.223 0.021 0.000 2.869 92 L HA 0.575 4.908 4.340 -0.011 0.000 0.265 92 L C -1.403 175.513 176.870 0.076 0.000 1.011 92 L CA -0.863 54.036 54.840 0.098 0.000 0.913 92 L CB 1.191 43.250 42.059 -0.000 0.000 1.490 92 L HN 0.092 nan 8.230 nan 0.000 0.410 93 F N -0.887 119.096 119.950 0.055 0.000 2.599 93 F HA 0.984 5.508 4.527 -0.004 0.000 0.311 93 F C -0.694 175.009 175.800 -0.161 0.000 1.076 93 F CA -0.190 57.726 58.000 -0.139 0.000 0.937 93 F CB 1.589 40.521 39.000 -0.113 0.000 1.282 93 F HN 1.004 nan 8.300 nan 0.000 0.460 94 H N -0.516 118.632 119.070 0.130 0.000 2.918 94 H HA 0.648 5.201 4.556 -0.005 0.000 0.303 94 H C -2.272 172.902 175.328 -0.256 0.000 1.380 94 H CA -1.079 54.892 56.048 -0.127 0.000 1.134 94 H CB 1.922 31.597 29.762 -0.146 0.000 1.842 94 H HN 0.660 nan 8.280 nan 0.000 0.533 95 F N -0.115 119.857 119.950 0.037 0.000 2.603 95 F HA 0.459 4.975 4.527 -0.018 0.000 0.317 95 F C -0.002 175.863 175.800 0.107 0.000 1.066 95 F CA -0.679 57.429 58.000 0.181 0.000 0.941 95 F CB 2.108 41.307 39.000 0.332 0.000 1.291 95 F HN 0.414 nan 8.300 nan 0.000 0.472 96 H N 0.466 119.874 119.070 0.563 0.000 2.589 96 H HA 0.333 4.886 4.556 -0.005 0.000 0.351 96 H C -1.443 174.190 175.328 0.509 0.000 1.074 96 H CA -0.866 55.363 56.048 0.301 0.000 1.203 96 H CB 1.998 31.913 29.762 0.255 0.000 1.558 96 H HN 0.816 nan 8.280 nan 0.000 0.522 97 W N 1.813 123.351 121.300 0.396 0.000 3.038 97 W HA 0.709 5.352 4.660 -0.029 0.000 0.347 97 W C -0.687 176.030 176.519 0.330 0.000 1.219 97 W CA -1.360 56.180 57.345 0.325 0.000 1.142 97 W CB 0.481 30.152 29.460 0.352 0.000 1.484 97 W HN 0.660 nan 8.180 nan 0.000 0.586 98 G N -0.266 108.829 108.800 0.491 0.000 2.601 98 G HA2 0.423 4.376 3.960 -0.011 0.000 0.317 98 G HA3 0.423 4.376 3.960 -0.011 0.000 0.317 98 G C 0.223 175.359 174.900 0.394 0.000 1.246 98 G CA -0.417 44.916 45.100 0.388 0.000 1.012 98 G HN 0.882 nan 8.290 nan 0.000 0.494 99 S N -1.343 114.542 115.700 0.308 0.000 2.478 99 S HA 0.240 4.704 4.470 -0.011 0.000 0.222 99 S C 0.572 175.278 174.600 0.178 0.000 1.008 99 S CA 0.270 58.614 58.200 0.240 0.000 0.928 99 S CB -0.069 63.252 63.200 0.202 0.000 0.781 99 S HN 0.188 nan 8.310 nan 0.000 0.518 100 L N 1.434 122.753 121.223 0.160 0.000 2.327 100 L HA 0.538 4.871 4.340 -0.011 0.000 0.258 100 L C 0.211 177.129 176.870 0.080 0.000 1.024 100 L CA -0.460 54.441 54.840 0.101 0.000 0.825 100 L CB 1.349 43.458 42.059 0.082 0.000 1.386 100 L HN -0.089 nan 8.230 nan 0.000 0.417 101 D N 1.038 121.465 120.400 0.045 0.000 2.264 101 D HA -0.052 4.581 4.640 -0.011 0.000 0.208 101 D C 1.628 177.926 176.300 -0.004 0.000 0.966 101 D CA 1.232 55.246 54.000 0.024 0.000 0.864 101 D CB 0.248 41.052 40.800 0.007 0.000 0.933 101 D HN 0.796 nan 8.370 nan 0.000 0.499 102 G N -0.272 108.518 108.800 -0.017 0.000 3.088 102 G HA2 0.040 3.993 3.960 -0.011 0.000 0.212 102 G HA3 0.040 3.993 3.960 -0.011 0.000 0.212 102 G C 0.262 175.101 174.900 -0.103 0.000 1.173 102 G CA -0.136 44.926 45.100 -0.063 0.000 0.779 102 G HN 0.339 nan 8.290 nan 0.000 0.540 103 Q N -3.104 116.639 119.800 -0.095 0.000 2.482 103 Q HA 0.622 4.956 4.340 -0.011 0.000 0.286 103 Q C 0.077 175.923 176.000 -0.256 0.000 1.007 103 Q CA -0.550 55.105 55.803 -0.247 0.000 0.801 103 Q CB 1.677 30.316 28.738 -0.165 0.000 1.455 103 Q HN 0.327 nan 8.270 nan 0.000 0.398 104 G N 0.655 109.064 108.800 -0.652 0.000 3.382 104 G HA2 -0.155 3.798 3.960 -0.011 0.000 0.214 104 G HA3 -0.155 3.798 3.960 -0.011 0.000 0.214 104 G C 0.080 174.823 174.900 -0.261 0.000 1.025 104 G CA 0.083 44.947 45.100 -0.392 0.000 0.869 104 G HN 1.114 nan 8.290 nan 0.000 0.458 105 S N 0.442 116.050 115.700 -0.153 0.000 2.614 105 S HA 0.594 5.058 4.470 -0.011 0.000 0.265 105 S C 0.827 175.434 174.600 0.012 0.000 1.303 105 S CA 0.610 58.884 58.200 0.124 0.000 1.000 105 S CB 2.026 65.459 63.200 0.388 0.000 0.935 105 S HN 0.360 nan 8.310 nan 0.000 0.551 106 E N 0.395 120.693 120.200 0.164 0.000 2.132 106 E HA 0.049 4.393 4.350 -0.011 0.000 0.193 106 E C -0.079 176.509 176.600 -0.020 0.000 0.951 106 E CA 0.413 56.864 56.400 0.084 0.000 0.843 106 E CB -0.136 29.568 29.700 0.006 0.000 0.807 106 E HN 0.761 nan 8.360 nan 0.000 0.467 107 H N 0.620 119.806 119.070 0.194 0.000 2.615 107 H HA 0.157 4.706 4.556 -0.011 0.000 0.363 107 H C -0.058 175.426 175.328 0.260 0.000 1.148 107 H CA 0.456 56.621 56.048 0.195 0.000 1.401 107 H CB 1.030 30.944 29.762 0.252 0.000 1.461 107 H HN -0.002 nan 8.280 nan 0.000 0.588 108 T N -0.789 113.880 114.554 0.191 0.000 2.900 108 T HA 0.558 4.902 4.350 -0.011 0.000 0.295 108 T C -0.959 173.707 174.700 -0.057 0.000 1.044 108 T CA -1.027 61.081 62.100 0.012 0.000 0.995 108 T CB 1.147 69.985 68.868 -0.051 0.000 1.072 108 T HN 0.267 nan 8.240 nan 0.000 0.473 109 V N 2.658 122.487 119.914 -0.143 0.000 2.357 109 V HA 0.359 4.473 4.120 -0.011 0.000 0.284 109 V C -0.258 175.753 176.094 -0.138 0.000 1.018 109 V CA -0.582 61.608 62.300 -0.184 0.000 0.841 109 V CB 0.687 32.428 31.823 -0.137 0.000 0.991 109 V HN 1.121 nan 8.190 nan 0.000 0.437 110 D N 4.679 125.000 120.400 -0.131 0.000 2.708 110 D HA -0.184 4.450 4.640 -0.011 0.000 0.236 110 D C 1.069 177.324 176.300 -0.074 0.000 1.146 110 D CA 1.004 54.959 54.000 -0.076 0.000 0.662 110 D CB -0.471 40.308 40.800 -0.036 0.000 1.059 110 D HN 0.878 nan 8.370 nan 0.000 0.428 111 K N -2.751 117.597 120.400 -0.087 0.000 3.553 111 K HA -0.250 4.064 4.320 -0.011 0.000 0.303 111 K C 0.573 177.103 176.600 -0.116 0.000 1.327 111 K CA 1.188 57.426 56.287 -0.083 0.000 0.983 111 K CB -1.176 31.288 32.500 -0.060 0.000 1.275 111 K HN 0.506 nan 8.250 nan 0.000 0.453 112 K N 2.632 122.939 120.400 -0.155 0.000 2.349 112 K HA 0.118 4.431 4.320 -0.011 0.000 0.288 112 K C -0.311 176.106 176.600 -0.306 0.000 1.058 112 K CA 0.156 56.296 56.287 -0.244 0.000 0.953 112 K CB 0.499 32.820 32.500 -0.299 0.000 0.997 112 K HN 0.012 nan 8.250 nan 0.000 0.477 113 K N 3.323 123.538 120.400 -0.308 0.000 2.110 113 K HA 0.214 4.527 4.320 -0.011 0.000 0.263 113 K C -0.753 175.625 176.600 -0.371 0.000 0.975 113 K CA -0.605 55.516 56.287 -0.277 0.000 0.895 113 K CB 0.892 33.225 32.500 -0.278 0.000 1.060 113 K HN 0.375 nan 8.250 nan 0.000 0.448 114 Y N -0.434 119.761 120.300 -0.174 0.000 2.618 114 Y HA 0.259 4.802 4.550 -0.012 0.000 0.326 114 Y C 1.291 177.171 175.900 -0.034 0.000 1.168 114 Y CA -0.361 57.690 58.100 -0.081 0.000 1.269 114 Y CB 1.191 39.650 38.460 -0.002 0.000 1.388 114 Y HN 0.726 nan 8.280 nan 0.000 0.528 115 A N 0.538 123.480 122.820 0.203 0.000 1.968 115 A HA 0.413 4.727 4.320 -0.011 0.000 0.217 115 A C 0.699 178.414 177.584 0.218 0.000 1.169 115 A CA 1.557 53.679 52.037 0.142 0.000 0.638 115 A CB -0.510 18.555 19.000 0.108 0.000 0.812 115 A HN 0.725 nan 8.150 nan 0.000 0.446 116 A N -1.616 121.385 122.820 0.302 0.000 2.586 116 A HA 0.664 4.978 4.320 -0.011 0.000 0.290 116 A C -1.070 176.772 177.584 0.430 0.000 1.086 116 A CA -0.297 51.986 52.037 0.411 0.000 0.665 116 A CB 0.780 20.053 19.000 0.454 0.000 1.279 116 A HN 0.196 nan 8.150 nan 0.000 0.423 117 E N 0.212 120.686 120.200 0.457 0.000 2.274 117 E HA 0.483 4.826 4.350 -0.011 0.000 0.269 117 E C -1.945 174.770 176.600 0.192 0.000 0.891 117 E CA -0.649 55.930 56.400 0.299 0.000 0.784 117 E CB 1.625 31.461 29.700 0.228 0.000 1.225 117 E HN 0.712 nan 8.360 nan 0.000 0.412 118 L N 5.072 126.343 121.223 0.080 0.000 2.276 118 L HA 0.369 4.703 4.340 -0.011 0.000 0.286 118 L C -1.400 175.421 176.870 -0.082 0.000 1.061 118 L CA 0.045 54.741 54.840 -0.239 0.000 0.807 118 L CB 0.618 42.496 42.059 -0.303 0.000 1.177 118 L HN 0.607 nan 8.230 nan 0.000 0.429 119 H N 5.765 124.743 119.070 -0.154 0.000 2.638 119 H HA 0.442 4.991 4.556 -0.012 0.000 0.317 119 H C -0.955 174.237 175.328 -0.227 0.000 1.006 119 H CA -0.832 55.156 56.048 -0.100 0.000 1.222 119 H CB 1.263 31.014 29.762 -0.019 0.000 1.419 119 H HN 0.509 nan 8.280 nan 0.000 0.489 120 L N 4.786 126.023 121.223 0.024 0.000 2.272 120 L HA 0.240 4.574 4.340 -0.011 0.000 0.284 120 L C -0.439 176.366 176.870 -0.109 0.000 1.045 120 L CA -0.688 54.132 54.840 -0.033 0.000 0.842 120 L CB 0.967 43.067 42.059 0.068 0.000 1.224 120 L HN 0.382 nan 8.230 nan 0.000 0.430 121 V N 2.719 122.524 119.914 -0.182 0.000 2.432 121 V HA 0.268 4.382 4.120 -0.011 0.000 0.271 121 V C -0.322 175.660 176.094 -0.186 0.000 1.046 121 V CA -0.534 61.710 62.300 -0.093 0.000 0.945 121 V CB 0.548 32.384 31.823 0.023 0.000 0.992 121 V HN 0.598 nan 8.190 nan 0.000 0.471 122 H N 3.687 122.828 119.070 0.119 0.000 2.622 122 H HA 0.628 5.179 4.556 -0.008 0.000 0.363 122 H C -0.641 174.926 175.328 0.398 0.000 1.151 122 H CA -0.639 55.518 56.048 0.182 0.000 1.184 122 H CB 1.582 31.410 29.762 0.110 0.000 1.643 122 H HN 0.795 nan 8.280 nan 0.000 0.531 123 W N 1.502 123.036 121.300 0.390 0.000 2.736 123 W HA 0.408 5.062 4.660 -0.011 0.000 0.335 123 W C -0.685 175.850 176.519 0.028 0.000 1.059 123 W CA -0.970 56.555 57.345 0.299 0.000 1.226 123 W CB 0.878 30.550 29.460 0.354 0.000 1.416 123 W HN 0.462 nan 8.180 nan 0.000 0.505 124 N N 3.467 122.123 118.700 -0.073 0.000 2.429 124 N HA -0.029 4.705 4.740 -0.011 0.000 0.271 124 N C 0.704 176.113 175.510 -0.167 0.000 1.272 124 N CA 0.656 53.331 53.050 -0.625 0.000 0.921 124 N CB 0.755 38.967 38.487 -0.457 0.000 1.128 124 N HN 0.535 nan 8.380 nan 0.000 0.481 128 Y N 1.856 122.215 120.300 0.098 0.000 2.461 128 Y HA 0.365 4.909 4.550 -0.011 0.000 0.277 128 Y C 1.839 177.803 175.900 0.106 0.000 1.182 128 Y CA 0.477 58.628 58.100 0.086 0.000 1.276 128 Y CB 0.841 39.332 38.460 0.051 0.000 1.087 128 Y HN 0.465 nan 8.280 nan 0.000 0.519 129 G N 0.763 109.754 108.800 0.319 0.000 2.779 129 G HA2 -0.380 3.574 3.960 -0.011 0.000 0.230 129 G HA3 -0.380 3.574 3.960 -0.011 0.000 0.230 129 G C 0.001 174.972 174.900 0.119 0.000 1.243 129 G CA 0.881 46.126 45.100 0.241 0.000 0.769 129 G HN 0.524 nan 8.290 nan 0.000 0.516 130 D N -2.048 118.221 120.400 -0.218 0.000 2.596 130 D HA 0.579 5.213 4.640 -0.011 0.000 0.262 130 D C 0.560 176.279 176.300 -0.967 0.000 1.210 130 D CA -0.365 53.198 54.000 -0.728 0.000 0.873 130 D CB 0.043 40.654 40.800 -0.315 0.000 1.408 130 D HN 0.230 nan 8.370 nan 0.000 0.441 131 F N 0.971 120.114 119.950 -1.344 0.000 2.126 131 F HA 0.077 4.598 4.527 -0.010 0.000 0.299 131 F C 2.159 177.711 175.800 -0.413 0.000 1.096 131 F CA 2.379 59.811 58.000 -0.947 0.000 1.255 131 F CB -0.460 38.081 39.000 -0.766 0.000 0.997 131 F HN 0.536 nan 8.300 nan 0.000 0.479 132 G N 0.322 108.908 108.800 -0.355 0.000 2.432 132 G HA2 -0.230 3.724 3.960 -0.011 0.000 0.219 132 G HA3 -0.230 3.724 3.960 -0.011 0.000 0.219 132 G C 1.771 176.482 174.900 -0.315 0.000 1.135 132 G CA 0.714 45.634 45.100 -0.300 0.000 0.767 132 G HN 0.201 nan 8.290 nan 0.000 0.550 133 K N 0.865 121.098 120.400 -0.278 0.000 2.076 133 K HA 0.182 4.495 4.320 -0.011 0.000 0.204 133 K C 2.881 179.284 176.600 -0.329 0.000 1.051 133 K CA 1.006 57.157 56.287 -0.227 0.000 0.949 133 K CB -0.856 31.581 32.500 -0.106 0.000 0.726 133 K HN 0.230 nan 8.250 nan 0.000 0.443 134 A N 1.757 124.392 122.820 -0.308 0.000 1.940 134 A HA -0.143 4.170 4.320 -0.011 0.000 0.219 134 A C 2.273 179.637 177.584 -0.367 0.000 1.176 134 A CA 2.027 53.892 52.037 -0.286 0.000 0.631 134 A CB -0.897 18.128 19.000 0.042 0.000 0.814 134 A HN 0.168 nan 8.150 nan 0.000 0.446 135 V N -2.724 116.909 119.914 -0.468 0.000 3.078 135 V HA -0.147 3.966 4.120 -0.011 0.000 0.265 135 V C 1.406 177.335 176.094 -0.275 0.000 1.122 135 V CA 1.813 63.879 62.300 -0.390 0.000 1.141 135 V CB -1.018 30.525 31.823 -0.466 0.000 0.735 135 V HN 0.653 nan 8.190 nan 0.000 0.498 136 Q N 0.149 119.772 119.800 -0.295 0.000 2.220 136 Q HA 0.272 4.606 4.340 -0.011 0.000 0.205 136 Q C -0.233 175.612 176.000 -0.258 0.000 0.865 136 Q CA -0.066 55.597 55.803 -0.233 0.000 0.960 136 Q CB 0.418 29.032 28.738 -0.207 0.000 1.097 136 Q HN 0.640 nan 8.270 nan 0.000 0.493 137 Q N 0.410 120.014 119.800 -0.327 0.000 2.377 137 Q HA 0.234 4.567 4.340 -0.011 0.000 0.271 137 Q C -1.975 173.934 176.000 -0.152 0.000 1.077 137 Q CA -2.270 53.337 55.803 -0.326 0.000 0.820 137 Q CB 1.462 29.750 28.738 -0.751 0.000 1.347 137 Q HN -0.101 nan 8.270 nan 0.000 0.444 138 P HA -0.133 nan 4.420 nan 0.000 0.222 138 P C 0.123 177.443 177.300 0.033 0.000 1.147 138 P CA 1.330 64.426 63.100 -0.007 0.000 0.790 138 P CB 0.400 32.108 31.700 0.014 0.000 0.780 139 D N -1.629 118.821 120.400 0.082 0.000 2.623 139 D HA 0.135 4.768 4.640 -0.011 0.000 0.252 139 D C 1.555 178.028 176.300 0.289 0.000 1.294 139 D CA -0.438 53.670 54.000 0.179 0.000 0.824 139 D CB -0.877 40.050 40.800 0.212 0.000 1.070 139 D HN 0.005 nan 8.370 nan 0.000 0.487 140 G N 0.393 109.278 108.800 0.142 0.000 2.403 140 G HA2 0.074 4.028 3.960 -0.011 0.000 0.216 140 G HA3 0.074 4.028 3.960 -0.011 0.000 0.216 140 G C 0.699 175.778 174.900 0.299 0.000 1.154 140 G CA 0.342 45.532 45.100 0.150 0.000 0.784 140 G HN 0.281 nan 8.290 nan 0.000 0.538 141 L N -0.125 121.242 121.223 0.241 0.000 2.333 141 L HA 0.732 5.065 4.340 -0.011 0.000 0.269 141 L C -0.581 176.348 176.870 0.098 0.000 1.010 141 L CA -1.086 53.912 54.840 0.264 0.000 0.818 141 L CB 2.385 44.498 42.059 0.089 0.000 1.306 141 L HN 0.058 nan 8.230 nan 0.000 0.430 142 A N 2.178 125.006 122.820 0.013 0.000 2.375 142 A HA 0.694 5.008 4.320 -0.011 0.000 0.291 142 A C -1.032 176.425 177.584 -0.212 0.000 1.160 142 A CA -0.415 51.408 52.037 -0.357 0.000 0.747 142 A CB 1.323 19.809 19.000 -0.857 0.000 1.170 142 A HN 0.338 nan 8.150 nan 0.000 0.458 143 V N 3.754 123.403 119.914 -0.441 0.000 2.398 143 V HA 0.363 4.476 4.120 -0.011 0.000 0.286 143 V C 0.011 175.972 176.094 -0.222 0.000 1.026 143 V CA -0.444 61.608 62.300 -0.414 0.000 0.868 143 V CB 1.500 32.701 31.823 -1.037 0.000 0.982 143 V HN 0.802 nan 8.190 nan 0.000 0.443 144 L N 4.397 125.619 121.223 -0.001 0.000 2.260 144 L HA 0.618 4.952 4.340 -0.011 0.000 0.289 144 L C 0.787 177.754 176.870 0.161 0.000 1.057 144 L CA -0.006 54.862 54.840 0.048 0.000 0.811 144 L CB 1.128 43.233 42.059 0.077 0.000 1.184 144 L HN 0.826 nan 8.230 nan 0.000 0.429 145 G N 5.583 114.509 108.800 0.210 0.000 2.368 145 G HA2 0.659 4.612 3.960 -0.011 0.000 0.320 145 G HA3 0.659 4.612 3.960 -0.011 0.000 0.320 145 G C -0.779 174.088 174.900 -0.057 0.000 1.158 145 G CA -0.378 44.870 45.100 0.247 0.000 0.912 145 G HN 0.494 nan 8.290 nan 0.000 0.456 146 I N 1.819 122.339 120.570 -0.082 0.000 2.466 146 I HA 0.315 4.478 4.170 -0.011 0.000 0.289 146 I C -0.789 175.243 176.117 -0.140 0.000 1.026 146 I CA -0.685 60.534 61.300 -0.135 0.000 1.078 146 I CB 2.006 39.996 38.000 -0.017 0.000 1.249 146 I HN 0.255 nan 8.210 nan 0.000 0.429 147 F N 6.129 126.056 119.950 -0.039 0.000 2.399 147 F HA 0.368 4.888 4.527 -0.011 0.000 0.342 147 F C -0.043 175.697 175.800 -0.100 0.000 1.106 147 F CA -0.364 57.523 58.000 -0.189 0.000 1.196 147 F CB 0.573 39.084 39.000 -0.815 0.000 1.163 147 F HN 0.150 nan 8.300 nan 0.000 0.547 148 L N 3.652 125.024 121.223 0.248 0.000 2.322 148 L HA 0.470 4.803 4.340 -0.011 0.000 0.281 148 L C -0.378 176.651 176.870 0.265 0.000 1.014 148 L CA -0.737 54.235 54.840 0.220 0.000 0.815 148 L CB 1.729 43.925 42.059 0.227 0.000 1.247 148 L HN 0.596 nan 8.230 nan 0.000 0.421 149 K N 1.934 122.467 120.400 0.223 0.000 2.318 149 K HA 0.745 5.059 4.320 -0.011 0.000 0.249 149 K C -1.212 175.450 176.600 0.103 0.000 0.942 149 K CA -0.892 55.530 56.287 0.226 0.000 0.808 149 K CB 2.006 34.681 32.500 0.291 0.000 1.189 149 K HN 0.163 nan 8.250 nan 0.000 0.428 150 V N 2.491 122.442 119.914 0.061 0.000 2.470 150 V HA 0.383 4.497 4.120 -0.011 0.000 0.276 150 V C 0.658 176.762 176.094 0.018 0.000 1.040 150 V CA 0.947 63.257 62.300 0.016 0.000 1.008 150 V CB 0.226 32.046 31.823 -0.005 0.000 0.990 150 V HN 1.095 nan 8.190 nan 0.000 0.477 151 G N 3.875 112.680 108.800 0.009 0.000 3.218 151 G HA2 0.331 4.284 3.960 -0.011 0.000 0.143 151 G HA3 0.331 4.284 3.960 -0.011 0.000 0.143 151 G C -0.170 174.732 174.900 0.003 0.000 1.220 151 G CA 0.294 45.401 45.100 0.011 0.000 1.382 151 G HN 0.767 nan 8.290 nan 0.000 0.682 152 S N 0.327 116.032 115.700 0.009 0.000 2.652 152 S HA 0.707 5.171 4.470 -0.011 0.000 0.270 152 S C 0.442 175.043 174.600 0.002 0.000 1.243 152 S CA 0.297 58.499 58.200 0.005 0.000 0.999 152 S CB 1.494 64.699 63.200 0.010 0.000 0.973 152 S HN 1.677 nan 8.310 nan 0.000 0.544 153 A N 0.952 123.771 122.820 -0.001 0.000 2.462 153 A HA 0.444 4.758 4.320 -0.011 0.000 0.243 153 A C 0.223 177.817 177.584 0.018 0.000 1.076 153 A CA -0.352 51.684 52.037 -0.002 0.000 0.773 153 A CB -0.145 18.853 19.000 -0.003 0.000 1.010 153 A HN 0.711 nan 8.150 nan 0.000 0.493 154 K N 3.346 123.762 120.400 0.027 0.000 2.268 154 K HA 0.419 4.733 4.320 -0.011 0.000 0.276 154 K C -2.206 174.438 176.600 0.073 0.000 1.080 154 K CA -2.150 54.171 56.287 0.057 0.000 0.910 154 K CB 0.971 33.518 32.500 0.079 0.000 1.163 154 K HN 0.306 nan 8.250 nan 0.000 0.465 155 P HA -0.145 nan 4.420 nan 0.000 0.214 155 P C 0.863 178.233 177.300 0.117 0.000 1.163 155 P CA 1.355 64.500 63.100 0.075 0.000 0.889 155 P CB 0.191 31.924 31.700 0.055 0.000 0.790 156 G N -0.900 107.979 108.800 0.131 0.000 2.586 156 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.215 156 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.215 156 G C 1.263 176.378 174.900 0.358 0.000 1.128 156 G CA 0.227 45.444 45.100 0.195 0.000 0.774 156 G HN 0.238 nan 8.290 nan 0.000 0.543 157 L N -0.576 120.818 121.223 0.286 0.000 2.513 157 L HA 0.343 4.676 4.340 -0.011 0.000 0.222 157 L C 2.405 179.423 176.870 0.247 0.000 1.096 157 L CA 0.884 55.913 54.840 0.315 0.000 0.857 157 L CB 0.138 42.326 42.059 0.214 0.000 1.026 157 L HN 0.158 nan 8.230 nan 0.000 0.469 158 Q N 0.460 120.375 119.800 0.192 0.000 2.170 158 Q HA -0.258 4.075 4.340 -0.011 0.000 0.203 158 Q C 2.211 178.311 176.000 0.167 0.000 0.976 158 Q CA 1.998 57.882 55.803 0.136 0.000 0.858 158 Q CB -0.197 28.599 28.738 0.096 0.000 0.907 158 Q HN 0.543 nan 8.270 nan 0.000 0.433 159 K N -1.004 119.554 120.400 0.263 0.000 2.063 159 K HA -0.129 4.185 4.320 -0.011 0.000 0.208 159 K C 1.734 178.532 176.600 0.330 0.000 1.048 159 K CA 1.507 57.980 56.287 0.310 0.000 0.928 159 K CB -0.034 32.735 32.500 0.448 0.000 0.713 159 K HN 0.144 nan 8.250 nan 0.000 0.442 160 V N 0.613 120.686 119.914 0.264 0.000 2.307 160 V HA -0.209 3.904 4.120 -0.011 0.000 0.245 160 V C 2.305 178.329 176.094 -0.117 0.000 1.045 160 V CA 1.474 63.769 62.300 -0.009 0.000 1.024 160 V CB -0.166 31.674 31.823 0.027 0.000 0.651 160 V HN 0.165 nan 8.190 nan 0.000 0.449 161 V N 0.241 120.156 119.914 0.002 0.000 2.392 161 V HA -0.257 3.856 4.120 -0.011 0.000 0.249 161 V C 2.232 178.288 176.094 -0.062 0.000 1.059 161 V CA 2.117 64.400 62.300 -0.028 0.000 1.051 161 V CB -0.659 31.174 31.823 0.017 0.000 0.658 161 V HN 0.571 nan 8.190 nan 0.000 0.455 162 D N -0.637 119.758 120.400 -0.008 0.000 2.224 162 D HA -0.092 4.541 4.640 -0.011 0.000 0.205 162 D C 1.965 178.246 176.300 -0.031 0.000 0.965 162 D CA 1.043 55.040 54.000 -0.004 0.000 0.852 162 D CB 0.087 40.913 40.800 0.042 0.000 0.947 162 D HN 0.366 nan 8.370 nan 0.000 0.494 163 V N 0.787 120.670 119.914 -0.052 0.000 3.406 163 V HA -0.021 4.093 4.120 -0.011 0.000 0.263 163 V C 2.121 178.097 176.094 -0.197 0.000 1.172 163 V CA 0.356 62.605 62.300 -0.084 0.000 1.140 163 V CB -0.220 31.588 31.823 -0.026 0.000 0.784 163 V HN 0.147 nan 8.190 nan 0.000 0.467 164 L N -0.264 120.792 121.223 -0.278 0.000 2.129 164 L HA -0.195 4.139 4.340 -0.011 0.000 0.212 164 L C 2.279 179.025 176.870 -0.206 0.000 1.087 164 L CA 1.907 56.544 54.840 -0.339 0.000 0.757 164 L CB -0.847 40.972 42.059 -0.399 0.000 0.896 164 L HN 0.392 nan 8.230 nan 0.000 0.434 165 D N -0.139 120.179 120.400 -0.136 0.000 2.182 165 D HA -0.138 4.495 4.640 -0.011 0.000 0.201 165 D C 2.217 178.469 176.300 -0.080 0.000 0.986 165 D CA 1.553 55.499 54.000 -0.090 0.000 0.847 165 D CB 0.041 40.804 40.800 -0.062 0.000 0.942 165 D HN 0.310 nan 8.370 nan 0.000 0.467 166 S N 0.615 116.263 115.700 -0.086 0.000 2.481 166 S HA -0.044 4.420 4.470 -0.011 0.000 0.231 166 S C 1.769 176.324 174.600 -0.075 0.000 0.996 166 S CA 0.333 58.492 58.200 -0.068 0.000 0.942 166 S CB -0.015 63.150 63.200 -0.058 0.000 0.768 166 S HN 0.445 nan 8.310 nan 0.000 0.520 167 I N -1.734 118.771 120.570 -0.109 0.000 3.326 167 I HA 0.456 4.619 4.170 -0.011 0.000 0.336 167 I C 1.005 177.069 176.117 -0.089 0.000 1.543 167 I CA -0.486 60.754 61.300 -0.099 0.000 1.013 167 I CB 0.331 38.249 38.000 -0.137 0.000 1.468 167 I HN -0.127 nan 8.210 nan 0.000 0.515 168 K N 1.761 122.115 120.400 -0.075 0.000 2.103 168 K HA -0.072 4.241 4.320 -0.011 0.000 0.207 168 K C 0.697 177.277 176.600 -0.033 0.000 1.048 168 K CA 1.916 58.168 56.287 -0.059 0.000 0.930 168 K CB 0.040 32.511 32.500 -0.047 0.000 0.716 168 K HN 0.694 nan 8.250 nan 0.000 0.444 169 T N -1.361 113.178 114.554 -0.024 0.000 2.940 169 T HA 0.232 4.576 4.350 -0.011 0.000 0.288 169 T C -0.561 174.135 174.700 -0.006 0.000 1.033 169 T CA -1.115 60.979 62.100 -0.010 0.000 1.033 169 T CB 1.928 70.790 68.868 -0.009 0.000 1.079 169 T HN 0.078 nan 8.240 nan 0.000 0.496 170 K N 0.109 120.508 120.400 -0.001 0.000 2.484 170 K HA 0.313 4.626 4.320 -0.011 0.000 0.280 170 K C 1.363 177.960 176.600 -0.005 0.000 1.013 170 K CA 1.169 57.453 56.287 -0.006 0.000 1.029 170 K CB -0.563 31.922 32.500 -0.025 0.000 0.902 170 K HN 1.099 nan 8.250 nan 0.000 0.481 171 G N 3.020 111.820 108.800 0.001 0.000 2.258 171 G HA2 -0.195 3.759 3.960 -0.011 0.000 0.233 171 G HA3 -0.195 3.759 3.960 -0.011 0.000 0.233 171 G C -0.338 174.560 174.900 -0.004 0.000 1.006 171 G CA -0.219 44.882 45.100 0.001 0.000 0.620 171 G HN 0.552 nan 8.290 nan 0.000 0.511 172 K N 1.655 122.049 120.400 -0.010 0.000 2.326 172 K HA 0.584 4.897 4.320 -0.011 0.000 0.275 172 K C 0.541 177.126 176.600 -0.025 0.000 1.018 172 K CA 0.697 56.972 56.287 -0.019 0.000 0.962 172 K CB 1.384 33.867 32.500 -0.029 0.000 0.953 172 K HN 0.890 nan 8.250 nan 0.000 0.475 173 S N -0.312 115.371 115.700 -0.027 0.000 2.618 173 S HA 0.877 5.340 4.470 -0.011 0.000 0.277 173 S C -1.217 173.365 174.600 -0.031 0.000 1.138 173 S CA -0.935 57.245 58.200 -0.033 0.000 0.844 173 S CB 2.239 65.425 63.200 -0.022 0.000 1.127 173 S HN 0.626 nan 8.310 nan 0.000 0.474 174 A N 0.908 123.711 122.820 -0.030 0.000 2.574 174 A HA 0.675 4.989 4.320 -0.011 0.000 0.297 174 A C -1.440 176.166 177.584 0.038 0.000 1.062 174 A CA -0.831 51.205 52.037 -0.002 0.000 0.686 174 A CB 0.976 19.971 19.000 -0.007 0.000 1.285 174 A HN 0.796 nan 8.150 nan 0.000 0.403 175 D N 0.471 120.900 120.400 0.047 0.000 2.455 175 D HA 0.289 4.923 4.640 -0.011 0.000 0.241 175 D C -1.145 175.239 176.300 0.140 0.000 1.138 175 D CA 1.307 55.340 54.000 0.055 0.000 0.877 175 D CB 0.636 41.448 40.800 0.021 0.000 1.187 175 D HN 0.343 nan 8.370 nan 0.000 0.451 176 F N 1.899 121.800 119.950 -0.082 0.000 2.708 176 F HA 0.069 4.596 4.527 -0.001 0.000 0.344 176 F C 0.020 175.780 175.800 -0.067 0.000 1.447 176 F CA -0.575 57.374 58.000 -0.086 0.000 1.140 176 F CB 0.434 39.344 39.000 -0.151 0.000 1.657 176 F HN 0.077 nan 8.300 nan 0.000 0.598 177 T N -1.270 113.151 114.554 -0.222 0.000 2.899 177 T HA 0.282 4.625 4.350 -0.011 0.000 0.284 177 T C 0.600 175.181 174.700 -0.198 0.000 1.004 177 T CA -0.372 61.627 62.100 -0.167 0.000 1.043 177 T CB 1.163 69.979 68.868 -0.087 0.000 1.013 177 T HN 0.446 nan 8.240 nan 0.000 0.518 178 N N -0.622 118.018 118.700 -0.100 0.000 2.741 178 N HA -0.179 4.555 4.740 -0.011 0.000 0.250 178 N C -0.834 174.642 175.510 -0.058 0.000 1.115 178 N CA 0.449 53.460 53.050 -0.065 0.000 0.724 178 N CB -1.516 36.931 38.487 -0.067 0.000 1.090 178 N HN 0.732 nan 8.380 nan 0.000 0.558 179 F N 1.992 121.840 119.950 -0.170 0.000 2.404 179 F HA 0.322 4.847 4.527 -0.003 0.000 0.345 179 F C 0.355 176.247 175.800 0.154 0.000 1.110 179 F CA -0.924 57.042 58.000 -0.056 0.000 1.130 179 F CB 0.817 39.794 39.000 -0.039 0.000 1.129 179 F HN -0.128 nan 8.300 nan 0.000 0.500 180 D N 8.531 128.461 120.400 -0.784 0.000 2.412 180 D HA 0.269 4.902 4.640 -0.011 0.000 0.224 180 D C -1.757 174.190 176.300 -0.589 0.000 1.093 180 D CA -2.444 51.285 54.000 -0.451 0.000 0.850 180 D CB 1.618 42.259 40.800 -0.265 0.000 1.046 180 D HN 0.311 nan 8.370 nan 0.000 0.507 181 P HA -0.067 nan 4.420 nan 0.000 0.234 181 P C 0.958 178.317 177.300 0.099 0.000 1.167 181 P CA 0.344 63.486 63.100 0.070 0.000 0.763 181 P CB 0.484 32.184 31.700 -0.000 0.000 0.835 182 R N -0.089 120.460 120.500 0.083 0.000 2.189 182 R HA 0.023 4.356 4.340 -0.011 0.000 0.223 182 R C 2.483 178.807 176.300 0.039 0.000 1.092 182 R CA 1.242 57.403 56.100 0.101 0.000 0.989 182 R CB -1.015 29.326 30.300 0.069 0.000 0.876 182 R HN 0.225 nan 8.270 nan 0.000 0.457 183 G N -0.119 108.676 108.800 -0.007 0.000 2.776 183 G HA2 -0.095 3.858 3.960 -0.011 0.000 0.209 183 G HA3 -0.095 3.858 3.960 -0.011 0.000 0.209 183 G C 1.026 175.979 174.900 0.088 0.000 1.145 183 G CA 0.194 45.308 45.100 0.024 0.000 0.791 183 G HN 0.198 nan 8.290 nan 0.000 0.530 184 L N -0.005 121.279 121.223 0.101 0.000 2.640 184 L HA 0.386 4.719 4.340 -0.011 0.000 0.230 184 L C 0.516 177.429 176.870 0.073 0.000 1.123 184 L CA -0.231 54.676 54.840 0.113 0.000 0.900 184 L CB 0.139 42.247 42.059 0.081 0.000 1.146 184 L HN 0.039 nan 8.230 nan 0.000 0.484 185 L N 1.973 123.231 121.223 0.057 0.000 2.350 185 L HA 0.323 4.657 4.340 -0.011 0.000 0.275 185 L C -1.730 175.153 176.870 0.023 0.000 1.099 185 L CA -1.771 53.088 54.840 0.031 0.000 0.808 185 L CB 0.523 42.588 42.059 0.010 0.000 1.149 185 L HN -0.124 nan 8.230 nan 0.000 0.442 186 P HA 0.045 nan 4.420 nan 0.000 0.277 186 P C 0.170 177.466 177.300 -0.007 0.000 1.276 186 P CA -0.378 62.727 63.100 0.009 0.000 0.788 186 P CB 1.106 32.808 31.700 0.004 0.000 1.114 187 E N -0.256 119.936 120.200 -0.013 0.000 2.028 187 E HA -0.065 4.278 4.350 -0.011 0.000 0.190 187 E C 0.740 177.319 176.600 -0.035 0.000 0.984 187 E CA 0.611 56.998 56.400 -0.021 0.000 0.800 187 E CB -0.064 29.624 29.700 -0.020 0.000 0.758 187 E HN 0.387 nan 8.360 nan 0.000 0.448 188 S N -0.575 115.096 115.700 -0.048 0.000 2.616 188 S HA 0.254 4.718 4.470 -0.011 0.000 0.277 188 S C 0.408 174.975 174.600 -0.055 0.000 1.234 188 S CA -0.623 57.538 58.200 -0.065 0.000 1.028 188 S CB 0.892 64.027 63.200 -0.108 0.000 0.988 188 S HN 0.291 nan 8.310 nan 0.000 0.522 189 L N 2.525 123.724 121.223 -0.039 0.000 2.910 189 L HA 0.322 4.656 4.340 -0.011 0.000 0.252 189 L C -0.152 176.765 176.870 0.079 0.000 1.195 189 L CA -0.308 54.536 54.840 0.007 0.000 1.003 189 L CB 0.052 42.113 42.059 0.003 0.000 1.328 189 L HN 0.549 nan 8.230 nan 0.000 0.540 190 D N 1.251 121.620 120.400 -0.051 0.000 2.423 190 D HA 0.211 4.844 4.640 -0.011 0.000 0.238 190 D C -0.466 175.792 176.300 -0.070 0.000 1.142 190 D CA 0.816 54.737 54.000 -0.131 0.000 0.884 190 D CB 0.848 41.390 40.800 -0.429 0.000 1.199 190 D HN 0.113 nan 8.370 nan 0.000 0.438 191 Y N -1.856 118.417 120.300 -0.045 0.000 2.705 191 Y HA 0.598 5.142 4.550 -0.010 0.000 0.332 191 Y C -1.497 174.408 175.900 0.009 0.000 1.221 191 Y CA -1.448 56.625 58.100 -0.046 0.000 1.059 191 Y CB 1.082 39.555 38.460 0.021 0.000 1.298 191 Y HN 0.248 nan 8.280 nan 0.000 0.459 192 W N 0.609 122.155 121.300 0.411 0.000 2.689 192 W HA 0.640 5.293 4.660 -0.012 0.000 0.340 192 W C -0.841 175.918 176.519 0.401 0.000 1.060 192 W CA -0.762 56.755 57.345 0.287 0.000 1.218 192 W CB 2.401 32.001 29.460 0.234 0.000 1.410 192 W HN 0.710 nan 8.180 nan 0.000 0.528 193 T N 2.340 117.236 114.554 0.570 0.000 2.933 193 T HA 0.663 5.007 4.350 -0.011 0.000 0.305 193 T C -1.721 173.227 174.700 0.413 0.000 1.092 193 T CA -0.208 62.150 62.100 0.429 0.000 1.008 193 T CB 1.402 70.469 68.868 0.333 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.843 122.266 120.300 0.205 0.000 2.641 194 Y HA 0.743 5.286 4.550 -0.012 0.000 0.333 194 Y C -3.286 172.736 175.900 0.204 0.000 1.174 194 Y CA -2.499 55.703 58.100 0.170 0.000 1.057 194 Y CB 0.566 39.113 38.460 0.144 0.000 1.322 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.502 nan 4.420 nan 0.000 0.287 195 P C -0.437 176.924 177.300 0.102 0.000 1.281 195 P CA 0.446 63.565 63.100 0.031 0.000 0.781 195 P CB 1.855 33.614 31.700 0.098 0.000 0.903 196 G N 1.753 110.612 108.800 0.098 0.000 2.976 196 G HA2 0.636 4.589 3.960 -0.011 0.000 0.276 196 G HA3 0.636 4.589 3.960 -0.011 0.000 0.276 196 G C -0.932 174.132 174.900 0.274 0.000 1.207 196 G CA -0.358 44.926 45.100 0.307 0.000 0.803 196 G HN 0.629 nan 8.290 nan 0.000 0.572 197 S N -1.520 114.424 115.700 0.407 0.000 2.740 197 S HA 0.750 5.214 4.470 -0.011 0.000 0.300 197 S C -0.468 174.345 174.600 0.356 0.000 1.147 197 S CA -0.776 57.585 58.200 0.269 0.000 0.871 197 S CB 1.030 64.344 63.200 0.189 0.000 1.173 197 S HN 0.600 nan 8.310 nan 0.000 0.510 198 L N 1.281 122.609 121.223 0.175 0.000 2.452 198 L HA 0.323 4.657 4.340 -0.011 0.000 0.267 198 L C 1.653 178.649 176.870 0.209 0.000 1.188 198 L CA -0.059 54.886 54.840 0.175 0.000 0.821 198 L CB 0.866 42.946 42.059 0.034 0.000 1.102 198 L HN 1.096 nan 8.230 nan 0.000 0.470 199 T N -3.827 110.891 114.554 0.274 0.000 3.086 199 T HA 0.084 4.428 4.350 -0.011 0.000 0.250 199 T C 0.512 175.295 174.700 0.138 0.000 1.074 199 T CA 0.062 62.306 62.100 0.239 0.000 0.988 199 T CB -0.242 68.787 68.868 0.268 0.000 0.988 199 T HN 0.725 nan 8.240 nan 0.000 0.530 200 T N -0.929 113.550 114.554 -0.125 0.000 2.916 200 T HA 0.659 5.002 4.350 -0.011 0.000 0.292 200 T C -3.338 170.735 174.700 -1.046 0.000 1.055 200 T CA -2.479 59.179 62.100 -0.735 0.000 1.009 200 T CB 1.717 70.230 68.868 -0.593 0.000 1.118 200 T HN -0.228 nan 8.240 nan 0.000 0.497 201 P HA 0.137 nan 4.420 nan 0.000 0.267 201 P C -1.601 175.064 177.300 -1.060 0.000 1.201 201 P CA -1.091 60.940 63.100 -1.782 0.000 0.775 201 P CB 0.070 30.083 31.700 -2.812 0.000 0.854 202 P HA 0.030 nan 4.420 nan 0.000 0.247 202 P C 0.164 177.237 177.300 -0.378 0.000 1.225 202 P CA 0.394 63.148 63.100 -0.576 0.000 0.768 202 P CB -0.155 31.442 31.700 -0.171 0.000 1.020 203 L N -2.905 118.094 121.223 -0.374 0.000 3.843 203 L HA -0.208 4.126 4.340 -0.011 0.000 0.411 203 L C 0.407 177.245 176.870 -0.054 0.000 1.205 203 L CA 0.043 54.781 54.840 -0.169 0.000 0.945 203 L CB -2.443 39.536 42.059 -0.133 0.000 1.929 203 L HN 0.075 nan 8.230 nan 0.000 0.934 204 L N 0.908 122.091 121.223 -0.067 0.000 2.525 204 L HA -0.014 4.320 4.340 -0.011 0.000 0.278 204 L C 1.270 178.137 176.870 -0.006 0.000 1.218 204 L CA 0.506 55.322 54.840 -0.040 0.000 0.878 204 L CB 0.148 42.161 42.059 -0.078 0.000 1.127 204 L HN 0.183 nan 8.230 nan 0.000 0.492 205 E N 2.753 122.958 120.200 0.007 0.000 2.122 205 E HA 0.073 4.417 4.350 -0.011 0.000 0.288 205 E C 0.220 176.823 176.600 0.004 0.000 1.260 205 E CA -0.250 56.170 56.400 0.033 0.000 1.344 205 E CB 0.053 29.782 29.700 0.049 0.000 1.337 205 E HN 0.716 nan 8.360 nan 0.000 0.484 206 C N -1.231 118.056 119.300 -0.021 0.000 3.115 206 C HA 0.433 4.886 4.460 -0.011 0.000 0.277 206 C C 0.427 175.386 174.990 -0.053 0.000 1.460 206 C CA -0.683 58.306 59.018 -0.047 0.000 1.789 206 C CB -1.088 26.596 27.740 -0.093 0.000 2.674 206 C HN 0.131 nan 8.230 nan 0.000 0.582 207 V N 1.393 121.260 119.914 -0.079 0.000 2.555 207 V HA 0.519 4.632 4.120 -0.011 0.000 0.302 207 V C 0.016 175.968 176.094 -0.237 0.000 1.038 207 V CA 0.210 62.377 62.300 -0.223 0.000 0.887 207 V CB 1.897 33.423 31.823 -0.495 0.000 0.991 207 V HN 0.408 nan 8.190 nan 0.000 0.434 208 T N 3.938 118.320 114.554 -0.287 0.000 2.753 208 T HA 0.336 4.680 4.350 -0.011 0.000 0.297 208 T C -0.643 173.839 174.700 -0.364 0.000 0.981 208 T CA -0.056 61.895 62.100 -0.249 0.000 0.956 208 T CB 0.158 68.897 68.868 -0.214 0.000 0.936 208 T HN 0.565 nan 8.240 nan 0.000 0.463 209 W N 3.757 124.832 121.300 -0.376 0.000 2.316 209 W HA 0.558 5.210 4.660 -0.015 0.000 0.311 209 W C 0.024 176.406 176.519 -0.229 0.000 1.217 209 W CA -0.747 56.386 57.345 -0.353 0.000 1.199 209 W CB 0.600 29.700 29.460 -0.599 0.000 1.202 209 W HN 0.453 nan 8.180 nan 0.000 0.528 210 I N 4.941 125.570 120.570 0.099 0.000 2.495 210 I HA 0.166 4.329 4.170 -0.011 0.000 0.277 210 I C -0.776 175.422 176.117 0.135 0.000 1.045 210 I CA -0.836 60.478 61.300 0.024 0.000 1.135 210 I CB 0.738 38.575 38.000 -0.271 0.000 1.241 210 I HN -0.079 nan 8.210 nan 0.000 0.469 211 V N 6.780 126.843 119.914 0.249 0.000 2.383 211 V HA 0.335 4.449 4.120 -0.011 0.000 0.275 211 V C 0.457 176.729 176.094 0.297 0.000 1.036 211 V CA -0.540 61.871 62.300 0.186 0.000 0.889 211 V CB 1.433 33.330 31.823 0.123 0.000 0.985 211 V HN 0.489 nan 8.190 nan 0.000 0.459 212 L N 4.475 125.775 121.223 0.128 0.000 2.416 212 L HA 0.255 4.588 4.340 -0.011 0.000 0.272 212 L C 1.663 178.626 176.870 0.154 0.000 1.161 212 L CA -0.039 54.868 54.840 0.111 0.000 0.845 212 L CB 0.463 42.541 42.059 0.032 0.000 1.119 212 L HN 0.698 nan 8.230 nan 0.000 0.464 213 K N 2.299 122.637 120.400 -0.103 0.000 2.057 213 K HA -0.113 4.200 4.320 -0.011 0.000 0.206 213 K C 0.724 177.335 176.600 0.019 0.000 1.050 213 K CA 1.058 57.190 56.287 -0.259 0.000 0.935 213 K CB 0.207 32.188 32.500 -0.866 0.000 0.715 213 K HN 0.628 nan 8.250 nan 0.000 0.439 214 E N 1.709 121.884 120.200 -0.041 0.000 2.194 214 E HA 0.162 4.506 4.350 -0.011 0.000 0.284 214 E C -2.447 174.187 176.600 0.056 0.000 1.035 214 E CA -2.579 53.823 56.400 0.003 0.000 0.836 214 E CB 1.121 30.793 29.700 -0.046 0.000 1.070 214 E HN 0.079 nan 8.360 nan 0.000 0.401 215 P HA 0.197 nan 4.420 nan 0.000 0.276 215 P C -0.630 176.709 177.300 0.066 0.000 1.252 215 P CA -0.306 62.827 63.100 0.055 0.000 0.802 215 P CB 0.596 32.297 31.700 0.003 0.000 1.035 216 I N -2.554 118.064 120.570 0.079 0.000 2.676 216 I HA 0.604 4.768 4.170 -0.011 0.000 0.309 216 I C -0.417 175.753 176.117 0.089 0.000 0.990 216 I CA -0.602 60.745 61.300 0.079 0.000 1.168 216 I CB 1.827 39.880 38.000 0.089 0.000 1.343 216 I HN 0.041 nan 8.210 nan 0.000 0.482 217 S N 3.320 119.062 115.700 0.071 0.000 2.525 217 S HA 0.730 5.193 4.470 -0.011 0.000 0.290 217 S C -0.214 174.411 174.600 0.040 0.000 1.152 217 S CA -0.668 57.568 58.200 0.060 0.000 1.072 217 S CB 1.835 65.063 63.200 0.046 0.000 1.027 217 S HN 0.674 nan 8.310 nan 0.000 0.500 218 V N -0.085 119.837 119.914 0.013 0.000 3.102 218 V HA 0.884 4.997 4.120 -0.011 0.000 0.312 218 V C 0.022 176.085 176.094 -0.053 0.000 1.135 218 V CA -1.152 61.128 62.300 -0.033 0.000 1.022 218 V CB 1.537 33.302 31.823 -0.097 0.000 1.056 218 V HN 0.877 nan 8.190 nan 0.000 0.436 219 S N 0.593 116.250 115.700 -0.073 0.000 2.632 219 S HA 0.329 4.793 4.470 -0.011 0.000 0.267 219 S C 1.384 175.924 174.600 -0.101 0.000 1.276 219 S CA 0.378 58.537 58.200 -0.067 0.000 0.998 219 S CB 1.272 64.440 63.200 -0.052 0.000 0.953 219 S HN 1.540 nan 8.310 nan 0.000 0.547 220 S N 0.788 116.444 115.700 -0.074 0.000 2.368 220 S HA -0.167 4.296 4.470 -0.011 0.000 0.225 220 S C 1.505 176.045 174.600 -0.100 0.000 1.030 220 S CA 1.793 59.947 58.200 -0.077 0.000 0.999 220 S CB -0.880 62.292 63.200 -0.045 0.000 0.844 220 S HN 0.802 nan 8.310 nan 0.000 0.459 221 E N 1.119 121.268 120.200 -0.086 0.000 2.106 221 E HA -0.098 4.246 4.350 -0.011 0.000 0.192 221 E C 2.357 178.880 176.600 -0.128 0.000 0.984 221 E CA 1.206 57.556 56.400 -0.084 0.000 0.806 221 E CB -0.275 29.390 29.700 -0.057 0.000 0.750 221 E HN 0.635 nan 8.360 nan 0.000 0.458 222 Q N 0.170 119.870 119.800 -0.166 0.000 2.020 222 Q HA -0.120 4.214 4.340 -0.011 0.000 0.202 222 Q C 2.319 178.033 176.000 -0.476 0.000 0.982 222 Q CA 1.607 57.259 55.803 -0.251 0.000 0.838 222 Q CB -0.133 28.464 28.738 -0.235 0.000 0.899 222 Q HN 0.184 nan 8.270 nan 0.000 0.423 223 V N 1.345 120.946 119.914 -0.521 0.000 2.392 223 V HA -0.268 3.846 4.120 -0.011 0.000 0.249 223 V C 2.252 178.108 176.094 -0.396 0.000 1.059 223 V CA 1.439 63.335 62.300 -0.674 0.000 1.051 223 V CB -0.601 30.997 31.823 -0.375 0.000 0.658 223 V HN 0.342 nan 8.190 nan 0.000 0.455 224 L N -0.304 120.787 121.223 -0.220 0.000 2.043 224 L HA -0.218 4.115 4.340 -0.011 0.000 0.212 224 L C 2.757 179.575 176.870 -0.087 0.000 1.075 224 L CA 1.555 56.329 54.840 -0.109 0.000 0.752 224 L CB -0.603 41.410 42.059 -0.076 0.000 0.891 224 L HN 0.279 nan 8.230 nan 0.000 0.432 225 K N -0.509 119.828 120.400 -0.105 0.000 2.063 225 K HA -0.166 4.148 4.320 -0.011 0.000 0.208 225 K C 2.057 178.655 176.600 -0.003 0.000 1.048 225 K CA 1.412 57.670 56.287 -0.047 0.000 0.928 225 K CB -0.596 31.882 32.500 -0.036 0.000 0.713 225 K HN 0.169 nan 8.250 nan 0.000 0.442 226 F N 1.726 121.422 119.950 -0.423 0.000 2.126 226 F HA -0.134 4.395 4.527 0.003 0.000 0.299 226 F C 2.243 177.810 175.800 -0.388 0.000 1.096 226 F CA 1.108 58.681 58.000 -0.713 0.000 1.255 226 F CB -0.767 37.390 39.000 -1.406 0.000 0.997 226 F HN 0.036 nan 8.300 nan 0.000 0.479 227 R N 0.187 120.697 120.500 0.018 0.000 2.285 227 R HA -0.108 4.226 4.340 -0.011 0.000 0.213 227 R C 1.589 177.960 176.300 0.118 0.000 1.068 227 R CA 0.719 56.936 56.100 0.195 0.000 1.004 227 R CB -0.337 30.055 30.300 0.153 0.000 0.873 227 R HN 0.305 nan 8.270 nan 0.000 0.467 228 K N 0.407 120.834 120.400 0.044 0.000 2.444 228 K HA 0.144 4.458 4.320 -0.011 0.000 0.193 228 K C 0.410 177.011 176.600 0.002 0.000 1.024 228 K CA 0.024 56.320 56.287 0.015 0.000 1.077 228 K CB 0.277 32.769 32.500 -0.013 0.000 0.833 228 K HN 0.067 nan 8.250 nan 0.000 0.517 229 L N 1.363 122.598 121.223 0.020 0.000 2.466 229 L HA 0.096 4.430 4.340 -0.011 0.000 0.257 229 L C 0.122 176.975 176.870 -0.029 0.000 1.189 229 L CA -0.462 54.379 54.840 0.003 0.000 0.813 229 L CB 0.342 42.440 42.059 0.065 0.000 1.118 229 L HN 0.068 nan 8.230 nan 0.000 0.471 230 N N -0.133 118.543 118.700 -0.040 0.000 2.314 230 N HA 0.271 5.004 4.740 -0.011 0.000 0.304 230 N C 0.230 175.722 175.510 -0.029 0.000 1.073 230 N CA -0.524 52.500 53.050 -0.043 0.000 0.822 230 N CB 1.591 40.080 38.487 0.003 0.000 1.280 230 N HN 0.334 nan 8.380 nan 0.000 0.489 231 F N 0.361 120.311 119.950 -0.000 0.000 2.206 231 F HA -0.014 4.483 4.527 -0.049 0.000 0.298 231 F C 1.575 177.315 175.800 -0.100 0.000 1.090 231 F CA 0.429 58.389 58.000 -0.066 0.000 1.323 231 F CB -0.227 38.733 39.000 -0.067 0.000 1.028 231 F HN 0.463 nan 8.300 nan 0.000 0.492 232 N N 0.816 119.598 118.700 0.137 0.000 2.399 232 N HA 0.155 4.889 4.740 -0.011 0.000 0.250 232 N C 0.373 175.890 175.510 0.013 0.000 1.272 232 N CA 0.375 53.450 53.050 0.041 0.000 0.928 232 N CB 0.639 39.147 38.487 0.035 0.000 1.158 232 N HN 0.108 nan 8.380 nan 0.000 0.463 233 G N -0.733 108.063 108.800 -0.007 0.000 2.477 233 G HA2 0.153 4.106 3.960 -0.011 0.000 0.304 233 G HA3 0.153 4.106 3.960 -0.011 0.000 0.304 233 G C -0.485 174.412 174.900 -0.005 0.000 1.175 233 G CA -0.610 44.484 45.100 -0.008 0.000 0.907 233 G HN 0.733 nan 8.290 nan 0.000 0.509 234 E N -0.607 119.589 120.200 -0.006 0.000 2.414 234 E HA 0.328 4.672 4.350 -0.011 0.000 0.263 234 E C 1.338 177.935 176.600 -0.006 0.000 1.000 234 E CA 1.129 57.526 56.400 -0.006 0.000 0.914 234 E CB 0.196 29.891 29.700 -0.007 0.000 0.948 234 E HN 0.986 nan 8.360 nan 0.000 0.444 235 G N 3.523 112.320 108.800 -0.005 0.000 2.195 235 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.246 235 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.246 235 G C -0.018 174.878 174.900 -0.006 0.000 0.984 235 G CA 0.360 45.457 45.100 -0.005 0.000 0.633 235 G HN 0.580 nan 8.290 nan 0.000 0.525 236 E N 0.602 120.799 120.200 -0.006 0.000 2.232 236 E HA 0.506 4.849 4.350 -0.011 0.000 0.264 236 E C -2.597 174.003 176.600 0.000 0.000 0.973 236 E CA -2.213 54.182 56.400 -0.008 0.000 0.849 236 E CB 1.164 30.855 29.700 -0.015 0.000 1.198 236 E HN 0.061 nan 8.360 nan 0.000 0.407 237 P HA -0.055 nan 4.420 nan 0.000 0.264 237 P C -0.830 176.484 177.300 0.023 0.000 1.193 237 P CA 0.294 63.400 63.100 0.010 0.000 0.763 237 P CB 0.357 32.061 31.700 0.007 0.000 0.810 238 E N 2.908 123.124 120.200 0.027 0.000 2.351 238 E HA 0.007 4.350 4.350 -0.011 0.000 0.266 238 E C -0.589 176.048 176.600 0.062 0.000 1.031 238 E CA 0.079 56.502 56.400 0.039 0.000 0.911 238 E CB 0.219 29.937 29.700 0.029 0.000 0.986 238 E HN 0.360 nan 8.360 nan 0.000 0.446 239 E N 4.255 124.512 120.200 0.095 0.000 2.185 239 E HA 0.177 4.521 4.350 -0.011 0.000 0.261 239 E C -0.953 175.731 176.600 0.141 0.000 0.879 239 E CA -0.925 55.572 56.400 0.162 0.000 0.756 239 E CB 1.112 30.965 29.700 0.256 0.000 1.152 239 E HN 0.379 nan 8.360 nan 0.000 0.416 240 L N 2.663 123.940 121.223 0.090 0.000 2.453 240 L HA 0.156 4.490 4.340 -0.011 0.000 0.272 240 L C 0.421 177.148 176.870 -0.238 0.000 1.182 240 L CA 0.636 55.470 54.840 -0.009 0.000 0.858 240 L CB 0.165 42.251 42.059 0.045 0.000 1.120 240 L HN 0.697 nan 8.230 nan 0.000 0.474 241 M N 5.591 124.901 119.600 -0.483 0.000 2.557 241 M HA 0.367 4.841 4.480 -0.011 0.000 0.328 241 M C -0.802 175.263 176.300 -0.392 0.000 1.423 241 M CA -0.257 54.349 55.300 -1.157 0.000 1.418 241 M CB -0.185 32.004 32.600 -0.686 0.000 1.381 241 M HN 0.429 nan 8.290 nan 0.000 0.467 242 V N 0.777 120.497 119.914 -0.322 0.000 3.078 242 V HA 0.556 4.669 4.120 -0.011 0.000 0.311 242 V C -0.297 175.794 176.094 -0.006 0.000 1.138 242 V CA -0.998 61.289 62.300 -0.022 0.000 1.007 242 V CB 1.906 33.837 31.823 0.180 0.000 1.045 242 V HN 0.729 nan 8.190 nan 0.000 0.432 243 D N 2.195 122.634 120.400 0.065 0.000 2.689 243 D HA -0.156 4.477 4.640 -0.011 0.000 0.237 243 D C 0.269 176.399 176.300 -0.283 0.000 1.148 243 D CA 1.409 55.498 54.000 0.148 0.000 0.656 243 D CB -0.881 40.005 40.800 0.142 0.000 1.050 243 D HN 1.056 nan 8.370 nan 0.000 0.426 244 N N 0.414 118.856 118.700 -0.430 0.000 3.052 244 N HA 0.075 4.809 4.740 -0.011 0.000 0.302 244 N C -0.093 175.057 175.510 -0.599 0.000 1.332 244 N CA -0.548 51.822 53.050 -1.133 0.000 1.129 244 N CB -0.443 37.601 38.487 -0.738 0.000 1.436 244 N HN 0.437 nan 8.380 nan 0.000 0.536 245 W N -0.581 120.545 121.300 -0.290 0.000 2.864 245 W HA 0.555 5.208 4.660 -0.012 0.000 0.343 245 W C -0.589 176.060 176.519 0.217 0.000 1.109 245 W CA -1.062 56.317 57.345 0.058 0.000 1.192 245 W CB 0.805 30.297 29.460 0.054 0.000 1.426 245 W HN -0.123 nan 8.180 nan 0.000 0.529 246 R N 3.487 124.216 120.500 0.382 0.000 2.474 246 R HA 0.462 4.795 4.340 -0.011 0.000 0.295 246 R C -2.206 174.243 176.300 0.248 0.000 0.980 246 R CA -1.582 54.633 56.100 0.192 0.000 0.934 246 R CB 1.775 32.208 30.300 0.222 0.000 1.101 246 R HN 0.174 nan 8.270 nan 0.000 0.469 247 P HA 0.092 nan 4.420 nan 0.000 0.274 247 P C -0.971 176.374 177.300 0.075 0.000 1.246 247 P CA -0.328 62.894 63.100 0.203 0.000 0.795 247 P CB 0.778 32.532 31.700 0.090 0.000 1.006 248 A N 2.415 125.268 122.820 0.055 0.000 2.540 248 A HA 0.089 4.402 4.320 -0.011 0.000 0.239 248 A C 0.478 178.045 177.584 -0.029 0.000 1.061 248 A CA 0.291 52.312 52.037 -0.025 0.000 0.758 248 A CB -0.434 18.545 19.000 -0.035 0.000 0.991 248 A HN 0.440 nan 8.150 nan 0.000 0.502 249 Q N 1.586 121.360 119.800 -0.043 0.000 2.248 249 Q HA 0.503 4.836 4.340 -0.011 0.000 0.263 249 Q C -2.437 173.543 176.000 -0.034 0.000 1.007 249 Q CA -2.038 53.750 55.803 -0.026 0.000 0.877 249 Q CB 0.964 29.702 28.738 0.001 0.000 1.315 249 Q HN 0.622 nan 8.270 nan 0.000 0.454 250 P HA 0.004 nan 4.420 nan 0.000 0.268 250 P C 0.524 177.811 177.300 -0.022 0.000 1.205 250 P CA -0.248 62.836 63.100 -0.026 0.000 0.771 250 P CB 0.889 32.578 31.700 -0.018 0.000 0.858 251 L N 2.769 123.970 121.223 -0.038 0.000 2.141 251 L HA -0.101 4.232 4.340 -0.011 0.000 0.209 251 L C 1.519 178.391 176.870 0.004 0.000 1.094 251 L CA 1.563 56.381 54.840 -0.037 0.000 0.763 251 L CB -1.051 40.969 42.059 -0.064 0.000 0.908 251 L HN 0.552 nan 8.230 nan 0.000 0.437 252 K N -0.645 119.757 120.400 0.003 0.000 1.867 252 K HA -0.377 3.936 4.320 -0.011 0.000 0.140 252 K C 0.726 177.340 176.600 0.022 0.000 1.408 252 K CA 1.939 58.235 56.287 0.015 0.000 0.461 252 K CB -1.373 31.142 32.500 0.025 0.000 0.594 252 K HN 0.637 nan 8.250 nan 0.000 0.888 253 N N 2.028 120.748 118.700 0.033 0.000 2.585 253 N HA -0.024 4.709 4.740 -0.011 0.000 0.213 253 N C -0.262 175.279 175.510 0.052 0.000 1.385 253 N CA 0.241 53.314 53.050 0.038 0.000 0.871 253 N CB -0.009 38.502 38.487 0.040 0.000 1.154 253 N HN 0.176 nan 8.380 nan 0.000 0.474 254 R N -0.305 120.228 120.500 0.054 0.000 2.854 254 R HA 0.342 4.675 4.340 -0.011 0.000 0.271 254 R C -1.132 175.203 176.300 0.059 0.000 0.994 254 R CA -0.840 55.306 56.100 0.078 0.000 0.945 254 R CB 1.721 32.098 30.300 0.129 0.000 1.194 254 R HN 0.190 nan 8.270 nan 0.000 0.476 255 Q N 1.552 121.401 119.800 0.082 0.000 2.365 255 Q HA 0.487 4.821 4.340 -0.011 0.000 0.269 255 Q C -1.288 174.776 176.000 0.106 0.000 1.061 255 Q CA -0.637 55.205 55.803 0.066 0.000 0.816 255 Q CB 1.771 30.543 28.738 0.057 0.000 1.325 255 Q HN 0.517 nan 8.270 nan 0.000 0.446 256 I N 3.756 124.372 120.570 0.077 0.000 2.354 256 I HA 0.377 4.541 4.170 -0.011 0.000 0.292 256 I C -0.235 175.962 176.117 0.134 0.000 0.989 256 I CA -0.811 60.565 61.300 0.128 0.000 1.188 256 I CB 1.185 39.198 38.000 0.021 0.000 1.342 256 I HN 0.357 nan 8.210 nan 0.000 0.457 257 K N 4.704 125.207 120.400 0.172 0.000 2.118 257 K HA 0.799 5.113 4.320 -0.011 0.000 0.254 257 K C -0.620 176.054 176.600 0.124 0.000 0.961 257 K CA -0.626 55.719 56.287 0.096 0.000 0.876 257 K CB 2.390 34.920 32.500 0.050 0.000 1.077 257 K HN 0.664 nan 8.250 nan 0.000 0.440 258 A N 0.479 123.270 122.820 -0.049 0.000 2.355 258 A HA 0.358 4.671 4.320 -0.011 0.000 0.324 258 A C 0.688 178.016 177.584 -0.426 0.000 1.117 258 A CA -0.476 51.397 52.037 -0.272 0.000 0.785 258 A CB 0.976 19.659 19.000 -0.529 0.000 1.254 258 A HN 0.711 nan 8.150 nan 0.000 0.453 259 S N 0.286 115.649 115.700 -0.561 0.000 2.575 259 S HA 0.328 4.792 4.470 -0.011 0.000 0.215 259 S C 0.099 174.694 174.600 -0.008 0.000 0.966 259 S CA 0.217 58.134 58.200 -0.472 0.000 0.911 259 S CB -0.733 61.850 63.200 -1.028 0.000 0.780 259 S HN 1.155 nan 8.310 nan 0.000 0.514 260 F N -0.297 119.665 119.950 0.019 0.000 2.603 260 F HA 0.834 5.354 4.527 -0.011 0.000 0.317 260 F C -0.555 175.235 175.800 -0.017 0.000 1.066 260 F CA -1.550 56.462 58.000 0.019 0.000 0.941 260 F CB 1.258 40.156 39.000 -0.170 0.000 1.291 260 F HN -0.102 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.217 120.400 -0.304 0.000 2.780 261 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 261 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 261 K CB 0.000 32.026 32.500 -0.791 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543