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 2w11_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMIILAFD IFGTVLDTST VIQEFRNKQL EYTWLLTIMG KYVEFEEITK DATA SEQUENCE ITLRYILKVR GEESKFDEEL NKWKNLKAYE DTKYLKEISE IAEVYALSNG DATA SEQUENCE SINEVKQHLE RNGLLRYFKG IFSAESVKEY KPSPKVYKYF LDSIGAKEAF DATA SEQUENCE LVSSNAFDVI GAKNAGMRSI FVNRKNTIVD PIGGKPDVIV NDFKELYEWI DATA SEQUENCE LRYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -2 G C 0.000 174.930 174.900 0.051 0.000 0.946 -2 G CA 0.000 45.122 45.100 0.037 0.000 0.502 -1 S N -0.191 115.545 115.700 0.060 0.000 2.583 -1 S HA 0.182 4.658 4.470 0.010 0.000 0.239 -1 S C 0.273 174.948 174.600 0.125 0.000 0.966 -1 S CA -0.312 57.930 58.200 0.069 0.000 0.973 -1 S CB -0.499 62.727 63.200 0.044 0.000 0.794 -1 S HN 0.565 nan 8.310 nan 0.000 0.463 0 H N 1.122 120.196 119.070 0.007 0.000 2.623 0 H HA 0.410 4.972 4.556 0.010 0.000 0.299 0 H C -0.550 174.811 175.328 0.055 0.000 1.052 0 H CA -0.619 55.435 56.048 0.010 0.000 1.231 0 H CB 0.327 30.066 29.762 -0.039 0.000 1.389 0 H HN 0.200 nan 8.280 nan 0.000 0.469 1 M N 6.644 126.291 119.600 0.078 0.000 2.162 1 M HA 0.251 4.737 4.480 0.010 0.000 0.356 1 M C -1.000 175.280 176.300 -0.034 0.000 1.303 1 M CA -0.249 55.066 55.300 0.026 0.000 1.116 1 M CB 0.267 32.925 32.600 0.098 0.000 1.632 1 M HN 0.585 nan 8.290 nan 0.000 0.469 2 I N 6.495 127.055 120.570 -0.016 0.000 2.389 2 I HA 0.367 4.543 4.170 0.010 0.000 0.288 2 I C -0.787 175.456 176.117 0.210 0.000 0.999 2 I CA -0.510 60.857 61.300 0.111 0.000 1.129 2 I CB 1.420 39.453 38.000 0.055 0.000 1.288 2 I HN 0.607 nan 8.210 nan 0.000 0.444 3 I N 7.358 128.117 120.570 0.315 0.000 2.330 3 I HA 0.382 4.558 4.170 0.010 0.000 0.289 3 I C -0.582 175.771 176.117 0.393 0.000 1.001 3 I CA -0.379 61.138 61.300 0.362 0.000 1.193 3 I CB 1.110 39.298 38.000 0.313 0.000 1.345 3 I HN 0.331 nan 8.210 nan 0.000 0.461 4 L N 6.440 127.876 121.223 0.356 0.000 2.333 4 L HA 0.728 5.074 4.340 0.010 0.000 0.280 4 L C -0.006 176.983 176.870 0.198 0.000 1.004 4 L CA -0.641 54.296 54.840 0.163 0.000 0.820 4 L CB 1.806 43.859 42.059 -0.010 0.000 1.247 4 L HN 0.618 nan 8.230 nan 0.000 0.416 5 A N 3.597 126.401 122.820 -0.028 0.000 2.271 5 A HA 0.731 5.057 4.320 0.010 0.000 0.317 5 A C -1.042 176.457 177.584 -0.142 0.000 1.245 5 A CA -0.284 51.680 52.037 -0.122 0.000 0.857 5 A CB 0.215 18.852 19.000 -0.604 0.000 1.175 5 A HN 0.503 nan 8.150 nan 0.000 0.512 6 F N 1.686 121.695 119.950 0.097 0.000 2.405 6 F HA 0.260 4.793 4.527 0.010 0.000 0.355 6 F C 0.761 176.624 175.800 0.105 0.000 1.121 6 F CA -0.238 57.839 58.000 0.129 0.000 1.112 6 F CB 1.245 40.404 39.000 0.265 0.000 1.126 6 F HN 0.732 nan 8.300 nan 0.000 0.481 7 D N 2.769 123.288 120.400 0.198 0.000 2.478 7 D HA -0.014 4.632 4.640 0.010 0.000 0.234 7 D C 0.742 177.139 176.300 0.162 0.000 1.154 7 D CA 0.421 54.513 54.000 0.154 0.000 0.874 7 D CB 0.738 41.612 40.800 0.124 0.000 1.198 7 D HN 0.261 nan 8.370 nan 0.000 0.455 8 I N 1.757 122.319 120.570 -0.013 0.000 2.962 8 I HA 0.056 4.232 4.170 0.010 0.000 0.246 8 I C 0.559 176.541 176.117 -0.225 0.000 1.091 8 I CA 0.164 61.328 61.300 -0.226 0.000 1.469 8 I CB -0.992 36.651 38.000 -0.595 0.000 1.324 8 I HN 0.318 nan 8.210 nan 0.000 0.461 9 F N 2.074 122.061 119.950 0.062 0.000 2.466 9 F HA 0.470 5.003 4.527 0.009 0.000 0.363 9 F C 1.442 177.320 175.800 0.130 0.000 1.109 9 F CA 0.396 58.423 58.000 0.044 0.000 1.161 9 F CB -0.077 39.029 39.000 0.177 0.000 1.117 9 F HN 0.412 nan 8.300 nan 0.000 0.539 10 G N 2.076 111.032 108.800 0.260 0.000 2.194 10 G HA2 -0.301 3.665 3.960 0.010 0.000 0.236 10 G HA3 -0.301 3.665 3.960 0.010 0.000 0.236 10 G C 0.886 175.965 174.900 0.299 0.000 0.987 10 G CA 0.472 45.735 45.100 0.272 0.000 0.635 10 G HN 0.609 nan 8.290 nan 0.000 0.520 11 T N -0.606 114.107 114.554 0.265 0.000 3.151 11 T HA 0.269 4.625 4.350 0.010 0.000 0.239 11 T C 2.282 177.184 174.700 0.338 0.000 0.979 11 T CA 1.320 63.591 62.100 0.284 0.000 1.194 11 T CB 0.064 69.093 68.868 0.269 0.000 0.982 11 T HN 0.187 nan 8.240 nan 0.000 0.428 12 V N 1.465 121.534 119.914 0.258 0.000 2.426 12 V HA 0.274 4.400 4.120 0.010 0.000 0.242 12 V C 0.827 176.927 176.094 0.011 0.000 1.036 12 V CA 0.901 63.279 62.300 0.130 0.000 1.044 12 V CB -0.315 31.582 31.823 0.124 0.000 0.688 12 V HN 0.309 nan 8.190 nan 0.000 0.462 13 L N 1.322 122.504 121.223 -0.069 0.000 2.312 13 L HA 0.399 4.745 4.340 0.010 0.000 0.281 13 L C -0.374 176.317 176.870 -0.298 0.000 1.070 13 L CA -0.451 54.256 54.840 -0.221 0.000 0.805 13 L CB 0.923 42.824 42.059 -0.264 0.000 1.174 13 L HN 0.123 nan 8.230 nan 0.000 0.434 14 D N 1.451 121.488 120.400 -0.606 0.000 2.336 14 D HA 0.057 4.703 4.640 0.010 0.000 0.249 14 D C 0.959 177.098 176.300 -0.268 0.000 1.213 14 D CA -0.235 53.338 54.000 -0.711 0.000 0.870 14 D CB 1.203 41.414 40.800 -0.981 0.000 1.076 14 D HN 0.617 nan 8.370 nan 0.000 0.483 15 T N -0.401 114.106 114.554 -0.078 0.000 3.122 15 T HA -0.023 4.333 4.350 0.010 0.000 0.250 15 T C 1.742 176.480 174.700 0.063 0.000 1.067 15 T CA 0.334 62.444 62.100 0.017 0.000 0.966 15 T CB -0.243 68.708 68.868 0.137 0.000 1.002 15 T HN 0.253 nan 8.240 nan 0.000 0.542 16 S N 2.287 118.009 115.700 0.037 0.000 2.440 16 S HA -0.199 4.277 4.470 0.010 0.000 0.238 16 S C 2.110 176.740 174.600 0.049 0.000 1.010 16 S CA 1.605 59.839 58.200 0.057 0.000 0.972 16 S CB -1.440 61.795 63.200 0.058 0.000 0.774 16 S HN 0.761 nan 8.310 nan 0.000 0.501 17 T N 0.075 114.645 114.554 0.028 0.000 3.055 17 T HA 0.212 4.569 4.350 0.010 0.000 0.265 17 T C 0.845 175.590 174.700 0.075 0.000 1.111 17 T CA 0.332 62.451 62.100 0.031 0.000 1.118 17 T CB -0.914 67.953 68.868 -0.002 0.000 0.909 17 T HN 0.599 nan 8.240 nan 0.000 0.501 18 V N -0.700 119.296 119.914 0.137 0.000 3.134 18 V HA 0.550 4.676 4.120 0.010 0.000 0.313 18 V C 0.428 176.642 176.094 0.200 0.000 1.069 18 V CA -1.787 60.648 62.300 0.226 0.000 1.048 18 V CB 0.659 32.763 31.823 0.467 0.000 1.119 18 V HN 0.284 nan 8.190 nan 0.000 0.461 19 I N 2.678 123.388 120.570 0.233 0.000 2.662 19 I HA 0.029 4.205 4.170 0.010 0.000 0.285 19 I C 1.470 177.687 176.117 0.167 0.000 1.161 19 I CA 0.112 61.514 61.300 0.171 0.000 1.415 19 I CB 0.879 38.960 38.000 0.136 0.000 1.385 19 I HN 0.738 nan 8.210 nan 0.000 0.552 20 Q N 4.463 124.318 119.800 0.090 0.000 2.119 20 Q HA -0.171 4.175 4.340 0.010 0.000 0.201 20 Q C 1.687 177.695 176.000 0.014 0.000 0.972 20 Q CA 1.505 57.336 55.803 0.048 0.000 0.847 20 Q CB -0.079 28.691 28.738 0.053 0.000 0.903 20 Q HN 0.637 nan 8.270 nan 0.000 0.433 21 E N -0.204 120.018 120.200 0.037 0.000 2.153 21 E HA -0.163 4.193 4.350 0.010 0.000 0.194 21 E C 1.683 178.289 176.600 0.010 0.000 0.988 21 E CA 0.820 57.234 56.400 0.023 0.000 0.811 21 E CB -0.212 29.505 29.700 0.029 0.000 0.746 21 E HN 0.383 nan 8.360 nan 0.000 0.466 22 F N 1.410 121.304 119.950 -0.094 0.000 2.128 22 F HA -0.132 4.400 4.527 0.009 0.000 0.295 22 F C 2.415 178.085 175.800 -0.218 0.000 1.100 22 F CA 1.109 59.011 58.000 -0.164 0.000 1.260 22 F CB 0.037 38.936 39.000 -0.168 0.000 1.009 22 F HN -0.176 nan 8.300 nan 0.000 0.476 23 R N 1.509 121.501 120.500 -0.846 0.000 2.091 23 R HA -0.184 4.162 4.340 0.010 0.000 0.238 23 R C 1.726 177.739 176.300 -0.479 0.000 1.136 23 R CA 2.180 57.798 56.100 -0.804 0.000 0.959 23 R CB -1.186 28.913 30.300 -0.336 0.000 0.856 23 R HN 0.353 nan 8.270 nan 0.000 0.437 24 N N 0.429 118.964 118.700 -0.276 0.000 2.120 24 N HA -0.152 4.594 4.740 0.010 0.000 0.188 24 N C 1.453 176.795 175.510 -0.280 0.000 1.024 24 N CA 1.400 54.333 53.050 -0.194 0.000 0.852 24 N CB -0.306 38.147 38.487 -0.056 0.000 1.003 24 N HN 0.165 nan 8.380 nan 0.000 0.424 25 K N 1.493 121.729 120.400 -0.273 0.000 2.057 25 K HA -0.058 4.268 4.320 0.010 0.000 0.206 25 K C 1.991 178.304 176.600 -0.478 0.000 1.050 25 K CA 0.969 57.083 56.287 -0.290 0.000 0.935 25 K CB -0.278 32.100 32.500 -0.203 0.000 0.715 25 K HN 0.212 nan 8.250 nan 0.000 0.439 26 Q N 0.185 119.636 119.800 -0.581 0.000 2.045 26 Q HA -0.214 4.132 4.340 0.010 0.000 0.206 26 Q C 2.004 177.629 176.000 -0.624 0.000 0.991 26 Q CA 2.097 57.499 55.803 -0.668 0.000 0.851 26 Q CB -0.212 27.995 28.738 -0.886 0.000 0.911 26 Q HN 0.382 nan 8.270 nan 0.000 0.418 27 L N 0.312 121.119 121.223 -0.693 0.000 2.046 27 L HA -0.198 4.148 4.340 0.010 0.000 0.208 27 L C 2.446 178.456 176.870 -1.434 0.000 1.077 27 L CA 1.439 55.629 54.840 -1.083 0.000 0.747 27 L CB -0.402 40.996 42.059 -1.102 0.000 0.896 27 L HN 0.325 nan 8.230 nan 0.000 0.432 28 E N -0.662 119.032 120.200 -0.842 0.000 2.085 28 E HA -0.267 4.089 4.350 0.010 0.000 0.194 28 E C 2.130 178.664 176.600 -0.111 0.000 0.994 28 E CA 1.674 57.877 56.400 -0.328 0.000 0.801 28 E CB -0.209 29.475 29.700 -0.026 0.000 0.743 28 E HN 0.511 nan 8.360 nan 0.000 0.453 29 Y N 0.622 120.702 120.300 -0.366 0.000 2.181 29 Y HA -0.250 4.312 4.550 0.019 0.000 0.288 29 Y C 3.103 178.833 175.900 -0.282 0.000 1.146 29 Y CA 1.230 59.163 58.100 -0.279 0.000 1.164 29 Y CB -0.268 38.010 38.460 -0.303 0.000 0.982 29 Y HN 0.243 nan 8.280 nan 0.000 0.515 30 T N -2.660 111.703 114.554 -0.319 0.000 2.788 30 T HA -0.220 4.136 4.350 0.010 0.000 0.268 30 T C 1.486 176.203 174.700 0.028 0.000 1.044 30 T CA 1.309 63.197 62.100 -0.353 0.000 1.139 30 T CB -0.562 67.931 68.868 -0.625 0.000 0.867 30 T HN 0.340 nan 8.240 nan 0.000 0.454 31 W N 1.440 122.727 121.300 -0.022 0.000 2.407 31 W HA 0.318 4.979 4.660 0.003 0.000 0.305 31 W C 2.362 178.888 176.519 0.012 0.000 1.196 31 W CA -0.444 56.901 57.345 0.000 0.000 1.311 31 W CB -1.372 28.060 29.460 -0.046 0.000 1.135 31 W HN 0.288 nan 8.180 nan 0.000 0.514 32 L N -0.071 121.270 121.223 0.196 0.000 2.017 32 L HA -0.235 4.111 4.340 0.010 0.000 0.208 32 L C 2.513 179.408 176.870 0.042 0.000 1.073 32 L CA 1.190 56.075 54.840 0.075 0.000 0.745 32 L CB -1.249 40.792 42.059 -0.030 0.000 0.894 32 L HN -0.094 nan 8.230 nan 0.000 0.432 33 L N -0.759 120.478 121.223 0.023 0.000 2.042 33 L HA -0.228 4.118 4.340 0.010 0.000 0.210 33 L C 2.644 179.595 176.870 0.135 0.000 1.076 33 L CA 1.633 56.506 54.840 0.054 0.000 0.749 33 L CB -0.953 41.147 42.059 0.068 0.000 0.893 33 L HN 0.289 nan 8.230 nan 0.000 0.432 34 T N 0.067 114.747 114.554 0.210 0.000 2.746 34 T HA -0.144 4.212 4.350 0.010 0.000 0.267 34 T C 1.901 176.684 174.700 0.139 0.000 1.039 34 T CA 1.322 63.550 62.100 0.213 0.000 1.142 34 T CB -0.207 68.834 68.868 0.289 0.000 0.866 34 T HN 0.193 nan 8.240 nan 0.000 0.444 35 I N 0.757 121.401 120.570 0.123 0.000 2.226 35 I HA -0.126 4.050 4.170 0.010 0.000 0.245 35 I C 2.321 178.472 176.117 0.056 0.000 1.100 35 I CA 1.293 62.641 61.300 0.080 0.000 1.374 35 I CB -0.284 37.757 38.000 0.068 0.000 1.057 35 I HN 0.238 nan 8.210 nan 0.000 0.413 36 M N -0.016 119.615 119.600 0.050 0.000 2.619 36 M HA 0.092 4.578 4.480 0.010 0.000 0.251 36 M C 1.372 177.695 176.300 0.039 0.000 1.106 36 M CA 0.844 56.163 55.300 0.031 0.000 1.086 36 M CB -0.114 32.492 32.600 0.010 0.000 1.465 36 M HN 0.469 nan 8.290 nan 0.000 0.506 37 G N 2.139 110.974 108.800 0.058 0.000 2.176 37 G HA2 -0.260 3.706 3.960 0.010 0.000 0.252 37 G HA3 -0.260 3.706 3.960 0.010 0.000 0.252 37 G C -0.188 174.755 174.900 0.073 0.000 1.024 37 G CA 0.281 45.417 45.100 0.060 0.000 0.755 37 G HN 0.444 nan 8.290 nan 0.000 0.507 38 K N -1.184 119.270 120.400 0.090 0.000 2.185 38 K HA 0.713 5.039 4.320 0.010 0.000 0.240 38 K C -0.919 175.798 176.600 0.195 0.000 0.983 38 K CA -1.092 55.258 56.287 0.104 0.000 0.873 38 K CB 1.869 34.397 32.500 0.047 0.000 1.118 38 K HN 0.200 nan 8.250 nan 0.000 0.441 39 Y N 0.364 120.695 120.300 0.051 0.000 2.421 39 Y HA 0.454 5.005 4.550 0.003 0.000 0.339 39 Y C -1.709 174.252 175.900 0.101 0.000 0.996 39 Y CA -0.800 57.351 58.100 0.085 0.000 1.046 39 Y CB 1.425 39.901 38.460 0.026 0.000 1.226 39 Y HN 0.273 nan 8.280 nan 0.000 0.445 40 V N 5.254 124.778 119.914 -0.649 0.000 2.760 40 V HA 0.297 4.423 4.120 0.010 0.000 0.309 40 V C -0.503 175.177 176.094 -0.691 0.000 1.077 40 V CA -1.252 60.725 62.300 -0.538 0.000 0.910 40 V CB 1.949 33.653 31.823 -0.199 0.000 1.008 40 V HN 0.786 nan 8.190 nan 0.000 0.424 41 E N 1.592 121.521 120.200 -0.452 0.000 2.415 41 E HA 0.016 4.372 4.350 0.010 0.000 0.262 41 E C 0.354 177.007 176.600 0.088 0.000 1.038 41 E CA 0.111 56.462 56.400 -0.081 0.000 0.921 41 E CB 0.714 30.454 29.700 0.067 0.000 0.950 41 E HN 0.641 nan 8.360 nan 0.000 0.438 42 F N 2.790 122.826 119.950 0.144 0.000 2.161 42 F HA -0.213 4.318 4.527 0.007 0.000 0.300 42 F C 2.228 178.026 175.800 -0.004 0.000 1.089 42 F CA 1.932 59.976 58.000 0.074 0.000 1.282 42 F CB 0.088 39.218 39.000 0.218 0.000 1.010 42 F HN 0.620 nan 8.300 nan 0.000 0.485 43 E N -0.195 120.090 120.200 0.142 0.000 2.077 43 E HA -0.292 4.064 4.350 0.010 0.000 0.193 43 E C 2.109 178.655 176.600 -0.091 0.000 0.989 43 E CA 1.376 57.793 56.400 0.029 0.000 0.800 43 E CB -0.169 29.610 29.700 0.131 0.000 0.746 43 E HN 0.438 nan 8.360 nan 0.000 0.452 44 E N 0.731 120.893 120.200 -0.063 0.000 2.072 44 E HA -0.145 4.211 4.350 0.010 0.000 0.191 44 E C 1.917 178.433 176.600 -0.141 0.000 0.985 44 E CA 1.193 57.547 56.400 -0.077 0.000 0.801 44 E CB -0.229 29.440 29.700 -0.052 0.000 0.750 44 E HN 0.369 nan 8.360 nan 0.000 0.452 45 I N 0.196 120.634 120.570 -0.220 0.000 2.208 45 I HA -0.297 3.879 4.170 0.010 0.000 0.245 45 I C 2.177 178.050 176.117 -0.407 0.000 1.097 45 I CA 1.590 62.723 61.300 -0.280 0.000 1.363 45 I CB -0.542 37.219 38.000 -0.398 0.000 1.051 45 I HN 0.170 nan 8.210 nan 0.000 0.413 46 T N 0.710 114.928 114.554 -0.559 0.000 2.684 46 T HA -0.205 4.151 4.350 0.010 0.000 0.267 46 T C 1.920 176.454 174.700 -0.276 0.000 1.036 46 T CA 1.427 63.209 62.100 -0.531 0.000 1.148 46 T CB -0.153 68.284 68.868 -0.718 0.000 0.863 46 T HN 0.321 nan 8.240 nan 0.000 0.436 47 K N 0.331 120.630 120.400 -0.169 0.000 2.057 47 K HA 0.060 4.386 4.320 0.010 0.000 0.206 47 K C 2.256 178.875 176.600 0.030 0.000 1.050 47 K CA 1.054 57.356 56.287 0.026 0.000 0.935 47 K CB -0.280 32.279 32.500 0.098 0.000 0.715 47 K HN 0.314 nan 8.250 nan 0.000 0.439 48 I N 1.160 121.693 120.570 -0.061 0.000 2.179 48 I HA -0.287 3.889 4.170 0.010 0.000 0.242 48 I C 2.661 178.719 176.117 -0.098 0.000 1.088 48 I CA 1.693 62.959 61.300 -0.057 0.000 1.357 48 I CB -0.658 37.332 38.000 -0.017 0.000 1.051 48 I HN 0.327 nan 8.210 nan 0.000 0.409 49 T N -0.214 114.193 114.554 -0.244 0.000 2.821 49 T HA -0.178 4.178 4.350 0.010 0.000 0.267 49 T C 1.856 176.536 174.700 -0.033 0.000 1.046 49 T CA 1.016 62.944 62.100 -0.286 0.000 1.139 49 T CB -0.643 67.922 68.868 -0.505 0.000 0.871 49 T HN 0.204 nan 8.240 nan 0.000 0.454 50 L N 1.316 122.485 121.223 -0.090 0.000 2.017 50 L HA 0.156 4.502 4.340 0.010 0.000 0.208 50 L C 2.840 179.690 176.870 -0.034 0.000 1.073 50 L CA 1.790 56.446 54.840 -0.308 0.000 0.745 50 L CB -0.797 40.771 42.059 -0.819 0.000 0.894 50 L HN 0.197 nan 8.230 nan 0.000 0.432 51 R N -1.832 118.757 120.500 0.149 0.000 2.083 51 R HA -0.276 4.070 4.340 0.010 0.000 0.237 51 R C 2.445 178.763 176.300 0.030 0.000 1.137 51 R CA 2.156 58.311 56.100 0.092 0.000 0.951 51 R CB -0.739 29.493 30.300 -0.114 0.000 0.851 51 R HN 0.571 nan 8.270 nan 0.000 0.434 52 Y N 0.704 120.963 120.300 -0.068 0.000 2.097 52 Y HA -0.252 4.307 4.550 0.014 0.000 0.282 52 Y C 1.962 177.833 175.900 -0.048 0.000 1.152 52 Y CA 1.628 59.691 58.100 -0.062 0.000 1.136 52 Y CB -0.121 38.295 38.460 -0.074 0.000 0.975 52 Y HN 0.026 nan 8.280 nan 0.000 0.498 53 I N 0.654 121.119 120.570 -0.175 0.000 2.208 53 I HA -0.330 3.846 4.170 0.010 0.000 0.245 53 I C 2.435 178.426 176.117 -0.209 0.000 1.097 53 I CA 1.537 62.700 61.300 -0.229 0.000 1.363 53 I CB -1.465 36.515 38.000 -0.033 0.000 1.051 53 I HN 0.414 nan 8.210 nan 0.000 0.413 54 L N 0.085 121.230 121.223 -0.131 0.000 2.046 54 L HA -0.217 4.129 4.340 0.010 0.000 0.208 54 L C 2.563 179.364 176.870 -0.115 0.000 1.077 54 L CA 1.308 56.092 54.840 -0.094 0.000 0.747 54 L CB -0.643 41.397 42.059 -0.030 0.000 0.896 54 L HN 0.201 nan 8.230 nan 0.000 0.432 55 K N -0.162 120.154 120.400 -0.139 0.000 2.044 55 K HA -0.190 4.136 4.320 0.010 0.000 0.210 55 K C 2.023 178.515 176.600 -0.180 0.000 1.049 55 K CA 1.495 57.696 56.287 -0.142 0.000 0.927 55 K CB -0.348 32.078 32.500 -0.125 0.000 0.713 55 K HN 0.116 nan 8.250 nan 0.000 0.443 56 V N 1.216 120.949 119.914 -0.302 0.000 2.407 56 V HA -0.219 3.907 4.120 0.010 0.000 0.248 56 V C 1.874 177.877 176.094 -0.152 0.000 1.055 56 V CA 1.663 63.803 62.300 -0.268 0.000 1.049 56 V CB -0.446 31.134 31.823 -0.407 0.000 0.662 56 V HN 0.284 nan 8.190 nan 0.000 0.455 57 R N 0.086 120.507 120.500 -0.133 0.000 2.313 57 R HA 0.233 4.579 4.340 0.010 0.000 0.199 57 R C 1.582 177.844 176.300 -0.063 0.000 0.958 57 R CA 0.622 56.673 56.100 -0.082 0.000 1.047 57 R CB -0.089 30.169 30.300 -0.071 0.000 0.955 57 R HN 0.541 nan 8.270 nan 0.000 0.481 58 G N 1.754 110.513 108.800 -0.069 0.000 2.198 58 G HA2 -0.304 3.662 3.960 0.010 0.000 0.260 58 G HA3 -0.304 3.662 3.960 0.010 0.000 0.260 58 G C 0.062 174.937 174.900 -0.042 0.000 1.025 58 G CA 0.341 45.410 45.100 -0.051 0.000 0.769 58 G HN 0.494 nan 8.290 nan 0.000 0.507 59 E N -0.803 119.369 120.200 -0.046 0.000 2.736 59 E HA 0.182 4.538 4.350 0.010 0.000 0.208 59 E C 1.346 177.934 176.600 -0.020 0.000 0.996 59 E CA -0.132 56.248 56.400 -0.033 0.000 1.104 59 E CB 0.412 30.091 29.700 -0.036 0.000 1.111 59 E HN 0.606 nan 8.360 nan 0.000 0.455 60 E N 0.966 121.152 120.200 -0.023 0.000 2.265 60 E HA -0.172 4.184 4.350 0.010 0.000 0.196 60 E C 1.764 178.378 176.600 0.023 0.000 0.996 60 E CA 1.365 57.761 56.400 -0.005 0.000 0.832 60 E CB 0.167 29.842 29.700 -0.041 0.000 0.756 60 E HN 0.235 nan 8.360 nan 0.000 0.491 61 S N 0.056 115.759 115.700 0.006 0.000 2.507 61 S HA -0.083 4.393 4.470 0.010 0.000 0.235 61 S C 1.410 176.027 174.600 0.029 0.000 0.988 61 S CA 0.648 58.855 58.200 0.013 0.000 0.944 61 S CB -0.053 63.146 63.200 -0.002 0.000 0.762 61 S HN 0.172 nan 8.310 nan 0.000 0.526 62 K N -0.116 120.300 120.400 0.027 0.000 2.387 62 K HA 0.276 4.602 4.320 0.010 0.000 0.198 62 K C 0.996 177.597 176.600 0.003 0.000 1.022 62 K CA -0.210 56.079 56.287 0.003 0.000 1.128 62 K CB -0.186 32.299 32.500 -0.025 0.000 0.853 62 K HN 0.347 nan 8.250 nan 0.000 0.523 63 F N 2.881 122.773 119.950 -0.096 0.000 2.063 63 F HA -0.326 4.206 4.527 0.009 0.000 0.298 63 F C 1.579 177.312 175.800 -0.112 0.000 1.109 63 F CA 1.894 59.821 58.000 -0.123 0.000 1.212 63 F CB 0.102 39.033 39.000 -0.115 0.000 0.973 63 F HN 0.067 nan 8.300 nan 0.000 0.480 64 D N -0.117 120.290 120.400 0.011 0.000 2.144 64 D HA -0.183 4.463 4.640 0.010 0.000 0.200 64 D C 2.183 178.393 176.300 -0.150 0.000 0.978 64 D CA 1.349 55.300 54.000 -0.081 0.000 0.833 64 D CB -0.475 40.354 40.800 0.049 0.000 0.961 64 D HN 0.554 nan 8.370 nan 0.000 0.470 65 E N 0.716 120.855 120.200 -0.102 0.000 2.058 65 E HA -0.193 4.163 4.350 0.010 0.000 0.194 65 E C 1.638 178.158 176.600 -0.133 0.000 0.997 65 E CA 0.981 57.327 56.400 -0.090 0.000 0.801 65 E CB 0.257 29.923 29.700 -0.057 0.000 0.746 65 E HN 0.108 nan 8.360 nan 0.000 0.450 66 E N 0.473 120.549 120.200 -0.207 0.000 2.107 66 E HA -0.156 4.200 4.350 0.010 0.000 0.191 66 E C 2.185 178.593 176.600 -0.320 0.000 0.982 66 E CA 0.452 56.703 56.400 -0.249 0.000 0.809 66 E CB -0.299 29.214 29.700 -0.311 0.000 0.756 66 E HN 0.265 nan 8.360 nan 0.000 0.459 67 L N 1.923 122.845 121.223 -0.501 0.000 2.093 67 L HA -0.149 4.197 4.340 0.010 0.000 0.208 67 L C 1.946 178.736 176.870 -0.134 0.000 1.085 67 L CA 1.658 56.229 54.840 -0.447 0.000 0.755 67 L CB -0.664 40.965 42.059 -0.717 0.000 0.904 67 L HN 0.035 nan 8.230 nan 0.000 0.435 68 N N -0.415 118.213 118.700 -0.121 0.000 2.149 68 N HA -0.237 4.509 4.740 0.010 0.000 0.188 68 N C 1.781 177.295 175.510 0.007 0.000 1.019 68 N CA 1.559 54.588 53.050 -0.036 0.000 0.857 68 N CB -0.031 38.431 38.487 -0.042 0.000 0.997 68 N HN 0.349 nan 8.380 nan 0.000 0.426 69 K N -0.837 119.566 120.400 0.005 0.000 2.097 69 K HA -0.149 4.177 4.320 0.010 0.000 0.206 69 K C 1.846 178.505 176.600 0.098 0.000 1.049 69 K CA 1.061 57.370 56.287 0.037 0.000 0.933 69 K CB -0.300 32.222 32.500 0.035 0.000 0.717 69 K HN 0.380 nan 8.250 nan 0.000 0.442 70 W N 2.255 123.551 121.300 -0.006 0.000 2.381 70 W HA -0.143 4.524 4.660 0.012 0.000 0.301 70 W C 1.166 177.781 176.519 0.160 0.000 1.205 70 W CA 1.333 58.717 57.345 0.066 0.000 1.285 70 W CB 0.049 29.545 29.460 0.060 0.000 1.133 70 W HN -0.034 nan 8.180 nan 0.000 0.521 71 K N -0.062 120.474 120.400 0.227 0.000 2.209 71 K HA -0.126 4.200 4.320 0.010 0.000 0.204 71 K C 0.992 177.648 176.600 0.093 0.000 1.048 71 K CA 1.030 57.415 56.287 0.163 0.000 0.940 71 K CB -0.229 32.330 32.500 0.099 0.000 0.729 71 K HN 0.095 nan 8.250 nan 0.000 0.451 72 N N 0.926 119.656 118.700 0.049 0.000 2.328 72 N HA 0.115 4.861 4.740 0.010 0.000 0.247 72 N C -0.491 175.008 175.510 -0.020 0.000 1.165 72 N CA -0.053 53.008 53.050 0.019 0.000 0.873 72 N CB 0.546 39.033 38.487 -0.001 0.000 1.125 72 N HN 0.070 nan 8.380 nan 0.000 0.513 73 L N 1.582 122.761 121.223 -0.074 0.000 2.593 73 L HA -0.070 4.276 4.340 0.010 0.000 0.287 73 L C 0.765 177.553 176.870 -0.137 0.000 1.243 73 L CA 0.745 55.478 54.840 -0.179 0.000 0.890 73 L CB 0.257 42.082 42.059 -0.390 0.000 1.134 73 L HN -0.155 nan 8.230 nan 0.000 0.502 74 K N 3.002 123.303 120.400 -0.165 0.000 2.130 74 K HA 0.574 4.900 4.320 0.010 0.000 0.268 74 K C -0.216 176.246 176.600 -0.231 0.000 0.983 74 K CA -0.605 55.590 56.287 -0.154 0.000 0.893 74 K CB 1.703 34.122 32.500 -0.134 0.000 1.066 74 K HN 0.622 nan 8.250 nan 0.000 0.450 75 A N 2.792 125.507 122.820 -0.176 0.000 2.407 75 A HA 0.205 4.531 4.320 0.010 0.000 0.248 75 A C -0.585 176.874 177.584 -0.208 0.000 1.082 75 A CA -0.191 51.731 52.037 -0.191 0.000 0.785 75 A CB -0.235 18.705 19.000 -0.099 0.000 1.020 75 A HN 0.575 nan 8.150 nan 0.000 0.489 76 Y N 0.606 120.806 120.300 -0.167 0.000 2.702 76 Y HA -0.064 4.492 4.550 0.009 0.000 0.336 76 Y C 1.840 177.645 175.900 -0.158 0.000 1.235 76 Y CA 0.846 58.845 58.100 -0.168 0.000 1.492 76 Y CB 0.571 38.889 38.460 -0.236 0.000 1.308 76 Y HN 0.904 nan 8.280 nan 0.000 0.589 77 E N 2.229 122.473 120.200 0.074 0.000 2.130 77 E HA -0.284 4.072 4.350 0.010 0.000 0.196 77 E C 1.219 177.834 176.600 0.025 0.000 0.998 77 E CA 1.838 58.255 56.400 0.029 0.000 0.806 77 E CB -0.121 29.603 29.700 0.039 0.000 0.738 77 E HN 0.928 nan 8.360 nan 0.000 0.459 78 D N -0.375 120.040 120.400 0.026 0.000 2.378 78 D HA -0.096 4.550 4.640 0.010 0.000 0.227 78 D C 1.507 177.846 176.300 0.065 0.000 1.012 78 D CA 1.206 55.269 54.000 0.105 0.000 0.905 78 D CB -0.426 40.421 40.800 0.079 0.000 0.895 78 D HN 0.191 nan 8.370 nan 0.000 0.532 79 T N -0.394 114.060 114.554 -0.167 0.000 3.072 79 T HA -0.143 4.213 4.350 0.010 0.000 0.266 79 T C 1.871 176.577 174.700 0.010 0.000 1.127 79 T CA 0.686 62.667 62.100 -0.197 0.000 1.107 79 T CB -0.257 68.448 68.868 -0.270 0.000 0.910 79 T HN 0.378 nan 8.240 nan 0.000 0.513 80 K N 0.386 120.775 120.400 -0.018 0.000 2.218 80 K HA -0.214 4.112 4.320 0.010 0.000 0.205 80 K C 1.454 177.898 176.600 -0.259 0.000 1.046 80 K CA 1.374 57.590 56.287 -0.118 0.000 0.933 80 K CB -0.880 31.526 32.500 -0.157 0.000 0.728 80 K HN 0.398 nan 8.250 nan 0.000 0.454 81 Y N 1.603 121.843 120.300 -0.101 0.000 2.569 81 Y HA -0.034 4.521 4.550 0.010 0.000 0.293 81 Y C 1.936 177.689 175.900 -0.245 0.000 1.144 81 Y CA 0.604 58.607 58.100 -0.161 0.000 1.321 81 Y CB -0.137 38.319 38.460 -0.008 0.000 0.982 81 Y HN -0.008 nan 8.280 nan 0.000 0.558 82 L N -0.076 121.064 121.223 -0.138 0.000 2.191 82 L HA -0.260 4.086 4.340 0.010 0.000 0.212 82 L C 2.517 178.944 176.870 -0.737 0.000 1.103 82 L CA 1.297 55.921 54.840 -0.361 0.000 0.769 82 L CB -0.389 41.477 42.059 -0.322 0.000 0.908 82 L HN 0.198 nan 8.230 nan 0.000 0.438 83 K N 0.674 120.427 120.400 -1.077 0.000 1.978 83 K HA -0.256 4.070 4.320 0.010 0.000 0.214 83 K C 1.953 178.244 176.600 -0.514 0.000 1.049 83 K CA 2.012 57.656 56.287 -1.072 0.000 0.939 83 K CB 0.007 32.064 32.500 -0.739 0.000 0.721 83 K HN 0.123 nan 8.250 nan 0.000 0.441 84 E N 0.699 120.612 120.200 -0.480 0.000 2.085 84 E HA -0.170 4.186 4.350 0.010 0.000 0.194 84 E C 1.943 178.386 176.600 -0.261 0.000 0.994 84 E CA 1.563 57.685 56.400 -0.464 0.000 0.801 84 E CB -0.142 28.964 29.700 -0.989 0.000 0.743 84 E HN 0.377 nan 8.360 nan 0.000 0.453 85 I N 0.664 121.111 120.570 -0.204 0.000 2.226 85 I HA -0.286 3.890 4.170 0.010 0.000 0.245 85 I C 2.212 178.318 176.117 -0.018 0.000 1.100 85 I CA 1.460 62.770 61.300 0.017 0.000 1.374 85 I CB -0.351 37.675 38.000 0.044 0.000 1.057 85 I HN 0.131 nan 8.210 nan 0.000 0.413 86 S N -0.160 115.469 115.700 -0.119 0.000 2.507 86 S HA -0.131 4.345 4.470 0.010 0.000 0.235 86 S C 1.646 176.232 174.600 -0.023 0.000 0.988 86 S CA 0.805 58.959 58.200 -0.077 0.000 0.944 86 S CB -0.420 62.731 63.200 -0.081 0.000 0.762 86 S HN 0.489 nan 8.310 nan 0.000 0.526 87 E N 0.996 121.182 120.200 -0.023 0.000 2.274 87 E HA 0.069 4.425 4.350 0.010 0.000 0.194 87 E C 1.772 178.393 176.600 0.036 0.000 0.996 87 E CA 1.274 57.680 56.400 0.010 0.000 0.840 87 E CB -0.129 29.573 29.700 0.004 0.000 0.772 87 E HN 0.932 nan 8.360 nan 0.000 0.491 88 I N -4.526 116.076 120.570 0.054 0.000 4.327 88 I HA 0.440 4.616 4.170 0.010 0.000 0.331 88 I C 0.481 176.625 176.117 0.045 0.000 1.348 88 I CA -0.531 60.804 61.300 0.058 0.000 1.152 88 I CB 0.923 38.975 38.000 0.087 0.000 1.151 88 I HN -0.155 nan 8.210 nan 0.000 0.410 89 A N 1.137 123.989 122.820 0.053 0.000 2.527 89 A HA 0.749 5.075 4.320 0.010 0.000 0.293 89 A C -1.075 176.548 177.584 0.065 0.000 1.117 89 A CA -0.505 51.573 52.037 0.067 0.000 0.723 89 A CB 1.287 20.341 19.000 0.091 0.000 1.313 89 A HN 0.128 nan 8.150 nan 0.000 0.411 90 E N 1.002 121.269 120.200 0.112 0.000 2.130 90 E HA 0.397 4.753 4.350 0.010 0.000 0.284 90 E C -0.947 175.707 176.600 0.090 0.000 1.018 90 E CA -0.267 56.187 56.400 0.091 0.000 0.817 90 E CB 1.326 31.176 29.700 0.251 0.000 1.078 90 E HN 0.266 nan 8.360 nan 0.000 0.396 91 V N 5.240 125.086 119.914 -0.114 0.000 2.350 91 V HA 0.287 4.413 4.120 0.010 0.000 0.276 91 V C -0.694 175.304 176.094 -0.159 0.000 1.028 91 V CA -0.538 61.718 62.300 -0.073 0.000 0.860 91 V CB -0.122 31.518 31.823 -0.306 0.000 0.990 91 V HN 0.507 nan 8.190 nan 0.000 0.453 92 Y N 2.255 122.800 120.300 0.408 0.000 2.562 92 Y HA 0.781 5.337 4.550 0.011 0.000 0.343 92 Y C 0.416 176.717 175.900 0.669 0.000 1.025 92 Y CA -0.848 57.596 58.100 0.574 0.000 1.082 92 Y CB 1.932 40.752 38.460 0.600 0.000 1.264 92 Y HN 0.623 nan 8.280 nan 0.000 0.478 93 A N 1.949 125.235 122.820 0.778 0.000 2.305 93 A HA 0.737 5.063 4.320 0.010 0.000 0.322 93 A C -1.802 175.961 177.584 0.298 0.000 1.187 93 A CA -0.539 51.772 52.037 0.456 0.000 0.825 93 A CB 0.862 19.914 19.000 0.086 0.000 1.164 93 A HN 0.607 nan 8.150 nan 0.000 0.498 94 L N 2.121 123.430 121.223 0.143 0.000 2.406 94 L HA 0.717 5.063 4.340 0.010 0.000 0.270 94 L C -0.400 176.503 176.870 0.054 0.000 0.982 94 L CA 0.285 55.161 54.840 0.061 0.000 0.843 94 L CB 1.612 43.581 42.059 -0.150 0.000 1.225 94 L HN 0.690 nan 8.230 nan 0.000 0.412 95 S N 3.007 118.743 115.700 0.060 0.000 2.564 95 S HA 0.484 4.960 4.470 0.010 0.000 0.274 95 S C 0.525 175.165 174.600 0.068 0.000 1.124 95 S CA -0.677 57.542 58.200 0.032 0.000 0.869 95 S CB 1.337 64.483 63.200 -0.090 0.000 1.105 95 S HN 0.691 nan 8.310 nan 0.000 0.472 96 N N 1.771 120.527 118.700 0.094 0.000 2.205 96 N HA -0.005 4.741 4.740 0.010 0.000 0.186 96 N C 1.069 176.472 175.510 -0.178 0.000 1.015 96 N CA 1.103 54.208 53.050 0.091 0.000 0.862 96 N CB -0.837 37.677 38.487 0.044 0.000 0.986 96 N HN 0.718 nan 8.380 nan 0.000 0.429 97 G N 0.487 109.119 108.800 -0.279 0.000 2.554 97 G HA2 0.182 4.148 3.960 0.010 0.000 0.238 97 G HA3 0.182 4.148 3.960 0.010 0.000 0.238 97 G C 0.193 175.171 174.900 0.129 0.000 1.259 97 G CA -0.143 44.916 45.100 -0.068 0.000 0.843 97 G HN 0.289 nan 8.290 nan 0.000 0.582 98 S N 1.062 116.907 115.700 0.242 0.000 2.573 98 S HA 0.083 4.559 4.470 0.010 0.000 0.277 98 S C 1.607 176.288 174.600 0.135 0.000 1.346 98 S CA -0.480 57.838 58.200 0.198 0.000 1.034 98 S CB 0.772 64.102 63.200 0.218 0.000 0.879 98 S HN 0.427 nan 8.310 nan 0.000 0.528 99 I N 1.481 122.104 120.570 0.088 0.000 2.151 99 I HA -0.255 3.921 4.170 0.010 0.000 0.243 99 I C 2.288 178.426 176.117 0.034 0.000 1.080 99 I CA 1.515 62.838 61.300 0.039 0.000 1.339 99 I CB -0.688 37.317 38.000 0.009 0.000 1.039 99 I HN 0.642 nan 8.210 nan 0.000 0.409 100 N N 0.631 119.363 118.700 0.053 0.000 2.069 100 N HA -0.241 4.505 4.740 0.010 0.000 0.191 100 N C 1.769 177.307 175.510 0.045 0.000 1.031 100 N CA 1.488 54.562 53.050 0.040 0.000 0.852 100 N CB -0.382 38.134 38.487 0.048 0.000 1.018 100 N HN 0.481 nan 8.380 nan 0.000 0.423 101 E N 0.634 120.900 120.200 0.110 0.000 2.077 101 E HA -0.106 4.250 4.350 0.010 0.000 0.193 101 E C 1.753 178.436 176.600 0.137 0.000 0.989 101 E CA 0.909 57.392 56.400 0.138 0.000 0.800 101 E CB 0.099 30.002 29.700 0.338 0.000 0.746 101 E HN 0.009 nan 8.360 nan 0.000 0.452 102 V N 1.364 121.371 119.914 0.155 0.000 2.343 102 V HA -0.246 3.880 4.120 0.010 0.000 0.247 102 V C 2.358 178.425 176.094 -0.045 0.000 1.051 102 V CA 2.012 64.347 62.300 0.058 0.000 1.036 102 V CB -0.456 31.326 31.823 -0.068 0.000 0.654 102 V HN 0.252 nan 8.190 nan 0.000 0.451 103 K N -0.486 119.879 120.400 -0.059 0.000 2.044 103 K HA -0.259 4.067 4.320 0.010 0.000 0.210 103 K C 2.331 178.883 176.600 -0.079 0.000 1.049 103 K CA 1.870 58.104 56.287 -0.088 0.000 0.927 103 K CB -0.245 32.220 32.500 -0.058 0.000 0.713 103 K HN 0.513 nan 8.250 nan 0.000 0.443 104 Q N -0.340 119.415 119.800 -0.075 0.000 2.061 104 Q HA -0.192 4.154 4.340 0.010 0.000 0.204 104 Q C 2.159 178.088 176.000 -0.118 0.000 0.984 104 Q CA 1.371 57.108 55.803 -0.110 0.000 0.846 104 Q CB -0.146 28.503 28.738 -0.148 0.000 0.902 104 Q HN 0.490 nan 8.270 nan 0.000 0.421 105 H N 0.384 119.425 119.070 -0.048 0.000 2.319 105 H HA -0.114 4.447 4.556 0.009 0.000 0.299 105 H C 2.274 177.535 175.328 -0.112 0.000 1.092 105 H CA 1.222 57.224 56.048 -0.077 0.000 1.302 105 H CB -0.241 29.468 29.762 -0.088 0.000 1.373 105 H HN 0.225 nan 8.280 nan 0.000 0.497 106 L N 0.319 121.525 121.223 -0.028 0.000 2.046 106 L HA -0.174 4.172 4.340 0.010 0.000 0.208 106 L C 2.693 179.525 176.870 -0.063 0.000 1.077 106 L CA 1.436 56.214 54.840 -0.103 0.000 0.747 106 L CB -0.362 41.531 42.059 -0.277 0.000 0.896 106 L HN 0.215 nan 8.230 nan 0.000 0.432 107 E N 0.748 120.907 120.200 -0.067 0.000 2.038 107 E HA -0.277 4.079 4.350 0.010 0.000 0.195 107 E C 2.311 178.884 176.600 -0.045 0.000 1.000 107 E CA 1.396 57.760 56.400 -0.059 0.000 0.803 107 E CB -0.126 29.538 29.700 -0.059 0.000 0.750 107 E HN 0.162 nan 8.360 nan 0.000 0.448 108 R N 0.013 120.490 120.500 -0.039 0.000 2.127 108 R HA -0.078 4.268 4.340 0.010 0.000 0.238 108 R C 1.077 177.363 176.300 -0.023 0.000 1.134 108 R CA 1.542 57.624 56.100 -0.030 0.000 0.975 108 R CB -0.180 30.104 30.300 -0.027 0.000 0.865 108 R HN 0.237 nan 8.270 nan 0.000 0.447 109 N N -0.240 118.450 118.700 -0.018 0.000 2.322 109 N HA 0.014 4.760 4.740 0.010 0.000 0.194 109 N C 0.338 175.846 175.510 -0.003 0.000 1.126 109 N CA 0.863 53.904 53.050 -0.014 0.000 0.845 109 N CB 0.992 39.468 38.487 -0.018 0.000 0.976 109 N HN 0.447 nan 8.380 nan 0.000 0.475 110 G N 1.232 110.021 108.800 -0.018 0.000 2.225 110 G HA2 -0.252 3.714 3.960 0.010 0.000 0.267 110 G HA3 -0.252 3.714 3.960 0.010 0.000 0.267 110 G C 0.643 175.524 174.900 -0.033 0.000 1.024 110 G CA 0.207 45.287 45.100 -0.034 0.000 0.784 110 G HN 0.382 nan 8.290 nan 0.000 0.507 111 L N -1.330 119.902 121.223 0.015 0.000 2.701 111 L HA 0.318 4.664 4.340 0.010 0.000 0.238 111 L C 2.444 179.406 176.870 0.155 0.000 1.106 111 L CA 0.172 55.105 54.840 0.154 0.000 0.898 111 L CB -0.043 42.192 42.059 0.294 0.000 1.188 111 L HN 0.252 nan 8.230 nan 0.000 0.508 112 L N 1.398 122.629 121.223 0.013 0.000 2.127 112 L HA -0.191 4.155 4.340 0.010 0.000 0.211 112 L C 2.825 179.725 176.870 0.049 0.000 1.089 112 L CA 1.761 56.621 54.840 0.033 0.000 0.757 112 L CB -0.446 41.576 42.059 -0.060 0.000 0.899 112 L HN 0.279 nan 8.230 nan 0.000 0.434 113 R N -1.726 118.671 120.500 -0.171 0.000 2.211 113 R HA -0.229 4.117 4.340 0.010 0.000 0.240 113 R C 1.699 177.872 176.300 -0.212 0.000 1.144 113 R CA 2.112 58.056 56.100 -0.261 0.000 0.992 113 R CB -1.174 28.863 30.300 -0.439 0.000 0.869 113 R HN 0.486 nan 8.270 nan 0.000 0.462 114 Y N -0.210 120.131 120.300 0.068 0.000 2.511 114 Y HA 0.209 4.765 4.550 0.010 0.000 0.279 114 Y C 0.285 176.059 175.900 -0.209 0.000 1.157 114 Y CA -0.694 57.352 58.100 -0.090 0.000 1.300 114 Y CB 0.266 38.615 38.460 -0.186 0.000 1.052 114 Y HN -0.115 nan 8.280 nan 0.000 0.529 115 F N 1.630 121.597 119.950 0.028 0.000 2.404 115 F HA 0.216 4.749 4.527 0.010 0.000 0.339 115 F C 1.274 177.037 175.800 -0.061 0.000 1.105 115 F CA -0.929 57.063 58.000 -0.013 0.000 1.087 115 F CB 1.179 40.186 39.000 0.011 0.000 1.143 115 F HN -0.085 nan 8.300 nan 0.000 0.491 116 K N 1.291 121.659 120.400 -0.053 0.000 2.379 116 K HA 0.464 4.790 4.320 0.010 0.000 0.194 116 K C 0.447 177.098 176.600 0.085 0.000 1.031 116 K CA 0.389 56.631 56.287 -0.075 0.000 1.037 116 K CB 0.614 32.993 32.500 -0.202 0.000 0.824 116 K HN 0.719 nan 8.250 nan 0.000 0.516 117 G N 1.109 110.049 108.800 0.233 0.000 2.667 117 G HA2 0.468 4.434 3.960 0.010 0.000 0.294 117 G HA3 0.468 4.434 3.960 0.010 0.000 0.294 117 G C -1.744 173.406 174.900 0.417 0.000 1.467 117 G CA -0.791 44.564 45.100 0.424 0.000 0.852 117 G HN 0.036 nan 8.290 nan 0.000 0.521 118 I N 0.901 121.485 120.570 0.024 0.000 2.447 118 I HA 0.521 4.697 4.170 0.010 0.000 0.287 118 I C -1.163 174.816 176.117 -0.230 0.000 1.023 118 I CA -0.979 60.328 61.300 0.011 0.000 1.083 118 I CB 1.165 39.130 38.000 -0.059 0.000 1.245 118 I HN 0.296 nan 8.210 nan 0.000 0.434 119 F N 3.110 123.186 119.950 0.211 0.000 2.522 119 F HA 0.579 5.111 4.527 0.009 0.000 0.324 119 F C 0.611 176.490 175.800 0.132 0.000 1.077 119 F CA -0.730 57.403 58.000 0.221 0.000 0.944 119 F CB 2.132 41.325 39.000 0.322 0.000 1.175 119 F HN 0.355 nan 8.300 nan 0.000 0.468 120 S N 0.872 116.742 115.700 0.282 0.000 2.521 120 S HA 0.647 5.123 4.470 0.010 0.000 0.295 120 S C 0.661 175.302 174.600 0.069 0.000 1.098 120 S CA -0.135 58.150 58.200 0.142 0.000 0.999 120 S CB 1.549 64.809 63.200 0.101 0.000 1.034 120 S HN 0.838 nan 8.310 nan 0.000 0.483 121 A N 3.388 126.226 122.820 0.029 0.000 2.032 121 A HA -0.122 4.204 4.320 0.010 0.000 0.221 121 A C 1.736 179.196 177.584 -0.206 0.000 1.165 121 A CA 1.943 53.926 52.037 -0.090 0.000 0.645 121 A CB -0.749 18.225 19.000 -0.044 0.000 0.807 121 A HN 0.948 nan 8.150 nan 0.000 0.453 122 E N -0.162 119.986 120.200 -0.087 0.000 2.153 122 E HA -0.130 4.226 4.350 0.010 0.000 0.194 122 E C 2.116 178.548 176.600 -0.280 0.000 0.988 122 E CA 1.141 57.484 56.400 -0.095 0.000 0.811 122 E CB -0.201 29.579 29.700 0.134 0.000 0.746 122 E HN 0.618 nan 8.360 nan 0.000 0.466 123 S N 0.513 116.054 115.700 -0.266 0.000 2.419 123 S HA -0.132 4.344 4.470 0.010 0.000 0.235 123 S C 2.031 176.309 174.600 -0.537 0.000 1.019 123 S CA 1.398 59.344 58.200 -0.422 0.000 0.982 123 S CB 0.011 62.827 63.200 -0.641 0.000 0.789 123 S HN 0.321 nan 8.310 nan 0.000 0.490 124 V N -2.370 117.254 119.914 -0.483 0.000 3.528 124 V HA 0.428 4.554 4.120 0.010 0.000 0.294 124 V C 0.273 176.156 176.094 -0.351 0.000 1.404 124 V CA -0.408 61.666 62.300 -0.376 0.000 1.065 124 V CB -0.613 31.044 31.823 -0.278 0.000 0.904 124 V HN 0.304 nan 8.190 nan 0.000 0.435 125 K N 0.853 120.941 120.400 -0.519 0.000 3.035 125 K HA -0.206 4.120 4.320 0.010 0.000 0.262 125 K C -0.166 176.265 176.600 -0.282 0.000 1.024 125 K CA 1.308 57.172 56.287 -0.706 0.000 0.748 125 K CB -1.242 30.832 32.500 -0.710 0.000 1.247 125 K HN 0.871 nan 8.250 nan 0.000 0.482 126 E N -0.650 119.382 120.200 -0.280 0.000 2.366 126 E HA 0.341 4.697 4.350 0.010 0.000 0.278 126 E C -1.101 175.371 176.600 -0.213 0.000 0.923 126 E CA -0.802 55.526 56.400 -0.120 0.000 0.761 126 E CB 1.326 31.012 29.700 -0.024 0.000 1.231 126 E HN 0.064 nan 8.360 nan 0.000 0.443 127 Y N 0.876 121.280 120.300 0.173 0.000 2.488 127 Y HA 0.300 4.854 4.550 0.006 0.000 0.325 127 Y C 0.602 176.621 175.900 0.197 0.000 1.204 127 Y CA -0.801 57.409 58.100 0.184 0.000 1.229 127 Y CB 1.049 39.637 38.460 0.214 0.000 1.274 127 Y HN 0.186 nan 8.280 nan 0.000 0.493 128 K N 2.862 123.507 120.400 0.408 0.000 2.469 128 K HA 0.010 4.336 4.320 0.010 0.000 0.274 128 K C -2.096 174.815 176.600 0.519 0.000 0.983 128 K CA -1.001 55.540 56.287 0.423 0.000 0.974 128 K CB 0.109 32.960 32.500 0.585 0.000 0.913 128 K HN 0.348 nan 8.250 nan 0.000 0.493 129 P HA 0.007 nan 4.420 nan 0.000 0.243 129 P C -0.493 177.061 177.300 0.423 0.000 1.672 129 P CA -0.146 63.262 63.100 0.513 0.000 1.000 129 P CB 0.314 32.249 31.700 0.392 0.000 1.562 130 S N 2.873 118.747 115.700 0.289 0.000 2.575 130 S HA 0.057 4.533 4.470 0.010 0.000 0.295 130 S C -0.796 173.962 174.600 0.264 0.000 1.267 130 S CA -0.823 57.503 58.200 0.211 0.000 1.074 130 S CB 0.164 63.446 63.200 0.136 0.000 0.829 130 S HN 0.100 nan 8.310 nan 0.000 0.497 131 P HA -0.119 nan 4.420 nan 0.000 0.219 131 P C 0.931 178.370 177.300 0.233 0.000 1.146 131 P CA 1.125 64.403 63.100 0.297 0.000 0.808 131 P CB 0.081 31.878 31.700 0.161 0.000 0.779 132 K N -0.213 120.268 120.400 0.135 0.000 2.113 132 K HA -0.086 4.240 4.320 0.010 0.000 0.208 132 K C 2.064 178.710 176.600 0.078 0.000 1.047 132 K CA 1.219 57.560 56.287 0.090 0.000 0.928 132 K CB -0.688 31.835 32.500 0.038 0.000 0.716 132 K HN 0.068 nan 8.250 nan 0.000 0.446 133 V N 0.558 120.466 119.914 -0.010 0.000 2.295 133 V HA -0.258 3.868 4.120 0.010 0.000 0.246 133 V C 1.951 178.006 176.094 -0.065 0.000 1.049 133 V CA 1.738 63.966 62.300 -0.120 0.000 1.024 133 V CB -0.661 30.962 31.823 -0.333 0.000 0.648 133 V HN 0.232 nan 8.190 nan 0.000 0.447 134 Y N 0.531 120.915 120.300 0.140 0.000 2.242 134 Y HA -0.121 4.434 4.550 0.008 0.000 0.291 134 Y C 2.476 178.458 175.900 0.138 0.000 1.137 134 Y CA 1.250 59.430 58.100 0.133 0.000 1.181 134 Y CB -0.443 38.069 38.460 0.086 0.000 0.989 134 Y HN 0.152 nan 8.280 nan 0.000 0.527 135 K N -0.801 119.742 120.400 0.238 0.000 2.148 135 K HA -0.201 4.125 4.320 0.010 0.000 0.204 135 K C 1.853 178.504 176.600 0.086 0.000 1.050 135 K CA 1.388 57.753 56.287 0.130 0.000 0.942 135 K CB -0.421 32.144 32.500 0.108 0.000 0.724 135 K HN 0.277 nan 8.250 nan 0.000 0.446 136 Y N 0.746 121.055 120.300 0.016 0.000 2.165 136 Y HA -0.288 4.269 4.550 0.012 0.000 0.286 136 Y C 2.001 177.846 175.900 -0.092 0.000 1.155 136 Y CA 1.400 59.494 58.100 -0.010 0.000 1.164 136 Y CB -0.347 38.130 38.460 0.028 0.000 0.978 136 Y HN 0.042 nan 8.280 nan 0.000 0.513 137 F N 0.228 120.044 119.950 -0.224 0.000 2.069 137 F HA -0.265 4.267 4.527 0.008 0.000 0.298 137 F C 1.969 177.434 175.800 -0.559 0.000 1.113 137 F CA 1.962 59.596 58.000 -0.610 0.000 1.214 137 F CB -0.874 37.879 39.000 -0.411 0.000 0.978 137 F HN 0.043 nan 8.300 nan 0.000 0.474 138 L N 0.043 120.971 121.223 -0.491 0.000 2.012 138 L HA -0.253 4.093 4.340 0.010 0.000 0.210 138 L C 2.241 178.832 176.870 -0.465 0.000 1.073 138 L CA 1.694 56.226 54.840 -0.512 0.000 0.748 138 L CB -0.927 41.024 42.059 -0.181 0.000 0.891 138 L HN 0.138 nan 8.230 nan 0.000 0.431 139 D N -0.588 119.604 120.400 -0.347 0.000 2.144 139 D HA -0.121 4.525 4.640 0.010 0.000 0.200 139 D C 2.406 178.495 176.300 -0.352 0.000 0.978 139 D CA 1.203 55.035 54.000 -0.280 0.000 0.833 139 D CB -0.054 40.634 40.800 -0.187 0.000 0.961 139 D HN 0.147 nan 8.370 nan 0.000 0.470 140 S N 0.535 115.921 115.700 -0.524 0.000 2.402 140 S HA -0.082 4.394 4.470 0.010 0.000 0.229 140 S C 2.063 176.456 174.600 -0.344 0.000 1.021 140 S CA 0.643 58.572 58.200 -0.451 0.000 0.974 140 S CB -0.132 62.748 63.200 -0.533 0.000 0.800 140 S HN 0.485 nan 8.310 nan 0.000 0.484 141 I N -1.797 118.449 120.570 -0.541 0.000 3.883 141 I HA 0.446 4.622 4.170 0.010 0.000 0.326 141 I C 1.071 177.023 176.117 -0.275 0.000 1.283 141 I CA 0.230 61.287 61.300 -0.406 0.000 1.161 141 I CB -0.500 37.101 38.000 -0.666 0.000 1.012 141 I HN 0.228 nan 8.210 nan 0.000 0.421 142 G N 2.059 110.694 108.800 -0.276 0.000 2.295 142 G HA2 -0.146 3.820 3.960 0.010 0.000 0.287 142 G HA3 -0.146 3.820 3.960 0.010 0.000 0.287 142 G C 0.164 174.962 174.900 -0.170 0.000 1.055 142 G CA 0.179 45.170 45.100 -0.182 0.000 0.922 142 G HN 0.948 nan 8.290 nan 0.000 0.503 143 A N -0.731 121.944 122.820 -0.241 0.000 2.312 143 A HA 0.865 5.191 4.320 0.010 0.000 0.328 143 A C 1.106 178.610 177.584 -0.133 0.000 1.158 143 A CA -0.201 51.727 52.037 -0.181 0.000 0.821 143 A CB 0.966 19.817 19.000 -0.249 0.000 1.170 143 A HN 0.126 nan 8.150 nan 0.000 0.490 144 K N 0.575 120.929 120.400 -0.077 0.000 2.172 144 K HA 0.119 4.445 4.320 0.010 0.000 0.203 144 K C 0.511 177.075 176.600 -0.059 0.000 1.040 144 K CA 0.852 57.104 56.287 -0.059 0.000 0.974 144 K CB -0.075 32.404 32.500 -0.035 0.000 0.857 144 K HN 0.841 nan 8.250 nan 0.000 0.464 145 E N 0.277 120.451 120.200 -0.044 0.000 2.179 145 E HA 0.524 4.880 4.350 0.010 0.000 0.275 145 E C -1.526 175.033 176.600 -0.068 0.000 0.945 145 E CA -0.542 55.811 56.400 -0.077 0.000 0.792 145 E CB 1.461 31.137 29.700 -0.040 0.000 1.125 145 E HN 0.183 nan 8.360 nan 0.000 0.397 146 A N 3.673 126.402 122.820 -0.152 0.000 2.612 146 A HA 0.583 4.909 4.320 0.010 0.000 0.293 146 A C -1.834 175.598 177.584 -0.253 0.000 1.075 146 A CA -0.767 51.243 52.037 -0.044 0.000 0.680 146 A CB 0.804 19.911 19.000 0.178 0.000 1.279 146 A HN 0.543 nan 8.150 nan 0.000 0.411 147 F N 1.238 121.195 119.950 0.011 0.000 2.436 147 F HA 0.503 5.037 4.527 0.011 0.000 0.340 147 F C 0.263 175.974 175.800 -0.148 0.000 1.113 147 F CA -0.739 57.200 58.000 -0.103 0.000 1.022 147 F CB 1.807 40.697 39.000 -0.183 0.000 1.128 147 F HN 0.411 nan 8.300 nan 0.000 0.466 148 L N 5.341 126.554 121.223 -0.017 0.000 2.264 148 L HA 0.513 4.859 4.340 0.010 0.000 0.289 148 L C -0.953 175.824 176.870 -0.154 0.000 1.044 148 L CA -0.490 54.300 54.840 -0.082 0.000 0.807 148 L CB 1.153 43.194 42.059 -0.030 0.000 1.192 148 L HN 0.318 nan 8.230 nan 0.000 0.425 149 V N 5.070 124.799 119.914 -0.308 0.000 2.370 149 V HA 0.547 4.673 4.120 0.010 0.000 0.279 149 V C 0.197 176.195 176.094 -0.159 0.000 1.029 149 V CA -0.200 61.873 62.300 -0.379 0.000 0.870 149 V CB 1.331 32.626 31.823 -0.880 0.000 0.984 149 V HN 0.909 nan 8.190 nan 0.000 0.451 150 S N 2.891 118.548 115.700 -0.072 0.000 2.550 150 S HA 0.429 4.905 4.470 0.010 0.000 0.270 150 S C 0.411 175.009 174.600 -0.003 0.000 1.145 150 S CA -0.354 57.856 58.200 0.016 0.000 0.852 150 S CB 2.330 65.539 63.200 0.015 0.000 1.119 150 S HN 0.582 nan 8.310 nan 0.000 0.465 151 S N 2.069 117.766 115.700 -0.005 0.000 2.556 151 S HA 0.268 4.744 4.470 0.010 0.000 0.216 151 S C 0.037 174.746 174.600 0.182 0.000 0.970 151 S CA -0.298 57.837 58.200 -0.110 0.000 0.912 151 S CB -0.181 62.969 63.200 -0.082 0.000 0.790 151 S HN 0.619 nan 8.310 nan 0.000 0.504 152 N N 1.581 120.355 118.700 0.124 0.000 2.425 152 N HA 0.381 5.127 4.740 0.010 0.000 0.268 152 N C 0.834 176.297 175.510 -0.078 0.000 0.991 152 N CA -0.028 53.009 53.050 -0.022 0.000 0.931 152 N CB 1.619 39.850 38.487 -0.426 0.000 1.130 152 N HN 0.148 nan 8.380 nan 0.000 0.493 153 A N 3.033 125.876 122.820 0.039 0.000 1.917 153 A HA -0.223 4.103 4.320 0.010 0.000 0.219 153 A C 1.734 179.277 177.584 -0.067 0.000 1.182 153 A CA 1.491 53.473 52.037 -0.092 0.000 0.633 153 A CB -0.913 18.052 19.000 -0.059 0.000 0.819 153 A HN 0.766 nan 8.150 nan 0.000 0.448 154 F N -0.198 119.802 119.950 0.084 0.000 2.202 154 F HA -0.126 4.409 4.527 0.013 0.000 0.301 154 F C 1.578 177.445 175.800 0.110 0.000 1.082 154 F CA 1.491 59.525 58.000 0.058 0.000 1.313 154 F CB -0.566 38.484 39.000 0.084 0.000 1.024 154 F HN 0.195 nan 8.300 nan 0.000 0.495 155 D N 0.843 121.005 120.400 -0.397 0.000 2.162 155 D HA -0.088 4.558 4.640 0.010 0.000 0.205 155 D C 2.374 178.638 176.300 -0.061 0.000 0.964 155 D CA 0.959 54.886 54.000 -0.122 0.000 0.847 155 D CB -0.198 40.417 40.800 -0.308 0.000 0.988 155 D HN 0.173 nan 8.370 nan 0.000 0.480 156 V N 1.005 120.857 119.914 -0.103 0.000 2.250 156 V HA -0.266 3.860 4.120 0.010 0.000 0.250 156 V C 2.551 178.558 176.094 -0.144 0.000 1.060 156 V CA 1.699 63.934 62.300 -0.109 0.000 1.030 156 V CB -0.434 31.313 31.823 -0.126 0.000 0.643 156 V HN 0.247 nan 8.190 nan 0.000 0.445 157 I N 0.617 121.117 120.570 -0.116 0.000 2.353 157 I HA 0.007 4.183 4.170 0.010 0.000 0.248 157 I C 2.277 178.314 176.117 -0.133 0.000 1.119 157 I CA 1.655 62.889 61.300 -0.110 0.000 1.417 157 I CB -0.952 37.003 38.000 -0.076 0.000 1.078 157 I HN 0.202 nan 8.210 nan 0.000 0.421 158 G N 0.304 109.046 108.800 -0.097 0.000 2.476 158 G HA2 -0.312 3.654 3.960 0.010 0.000 0.218 158 G HA3 -0.312 3.654 3.960 0.010 0.000 0.218 158 G C 1.770 176.204 174.900 -0.777 0.000 1.164 158 G CA 0.973 45.967 45.100 -0.178 0.000 0.768 158 G HN 0.595 nan 8.290 nan 0.000 0.560 159 A N 0.726 122.986 122.820 -0.932 0.000 1.865 159 A HA -0.101 4.225 4.320 0.010 0.000 0.217 159 A C 2.239 179.556 177.584 -0.445 0.000 1.191 159 A CA 2.316 53.829 52.037 -0.873 0.000 0.623 159 A CB -0.561 18.174 19.000 -0.443 0.000 0.826 159 A HN 0.412 nan 8.150 nan 0.000 0.444 160 K N -0.507 119.717 120.400 -0.292 0.000 2.032 160 K HA -0.263 4.063 4.320 0.010 0.000 0.209 160 K C 2.001 178.507 176.600 -0.158 0.000 1.048 160 K CA 1.918 58.092 56.287 -0.188 0.000 0.927 160 K CB -0.317 32.096 32.500 -0.144 0.000 0.712 160 K HN 0.487 nan 8.250 nan 0.000 0.441 161 N N -0.024 118.581 118.700 -0.157 0.000 2.205 161 N HA -0.156 4.590 4.740 0.010 0.000 0.186 161 N C 1.056 176.521 175.510 -0.076 0.000 1.015 161 N CA 1.528 54.520 53.050 -0.097 0.000 0.862 161 N CB -0.064 38.383 38.487 -0.065 0.000 0.986 161 N HN 0.301 nan 8.380 nan 0.000 0.429 162 A N -1.527 121.220 122.820 -0.122 0.000 2.345 162 A HA 0.507 4.833 4.320 0.010 0.000 0.225 162 A C 1.305 178.865 177.584 -0.039 0.000 1.243 162 A CA 0.383 52.399 52.037 -0.035 0.000 0.875 162 A CB -0.415 18.621 19.000 0.059 0.000 0.929 162 A HN 0.446 nan 8.150 nan 0.000 0.502 163 G N -1.307 107.444 108.800 -0.082 0.000 2.144 163 G HA2 -0.209 3.757 3.960 0.010 0.000 0.218 163 G HA3 -0.209 3.757 3.960 0.010 0.000 0.218 163 G C 0.084 174.926 174.900 -0.098 0.000 0.988 163 G CA 0.289 45.345 45.100 -0.073 0.000 0.659 163 G HN 0.372 nan 8.290 nan 0.000 0.522 164 M N -0.028 119.494 119.600 -0.130 0.000 2.478 164 M HA 0.564 5.050 4.480 0.010 0.000 0.327 164 M C 0.966 177.140 176.300 -0.209 0.000 1.187 164 M CA -0.682 54.525 55.300 -0.155 0.000 1.022 164 M CB 1.258 33.794 32.600 -0.107 0.000 1.629 164 M HN 0.154 nan 8.290 nan 0.000 0.461 165 R N 0.338 120.652 120.500 -0.310 0.000 2.560 165 R HA 0.419 4.765 4.340 0.010 0.000 0.270 165 R C -0.545 175.656 176.300 -0.165 0.000 1.074 165 R CA -0.259 55.659 56.100 -0.303 0.000 1.140 165 R CB 0.916 30.860 30.300 -0.594 0.000 1.073 165 R HN 0.764 nan 8.270 nan 0.000 0.527 166 S N 1.244 116.896 115.700 -0.080 0.000 2.521 166 S HA 0.551 5.027 4.470 0.010 0.000 0.295 166 S C -0.357 174.200 174.600 -0.071 0.000 1.098 166 S CA -0.923 57.237 58.200 -0.067 0.000 0.999 166 S CB 1.103 64.245 63.200 -0.096 0.000 1.034 166 S HN 0.424 nan 8.310 nan 0.000 0.483 167 I N 3.275 123.770 120.570 -0.125 0.000 2.382 167 I HA 0.388 4.564 4.170 0.010 0.000 0.286 167 I C -1.072 174.974 176.117 -0.117 0.000 1.002 167 I CA -0.619 60.536 61.300 -0.242 0.000 1.135 167 I CB 1.160 38.880 38.000 -0.468 0.000 1.288 167 I HN 0.670 nan 8.210 nan 0.000 0.448 168 F N 7.880 127.700 119.950 -0.217 0.000 2.405 168 F HA 0.455 4.988 4.527 0.010 0.000 0.355 168 F C -0.309 175.409 175.800 -0.137 0.000 1.121 168 F CA -0.652 57.257 58.000 -0.151 0.000 1.112 168 F CB 1.080 40.008 39.000 -0.120 0.000 1.126 168 F HN 0.069 nan 8.300 nan 0.000 0.481 169 V N 6.528 126.047 119.914 -0.658 0.000 2.334 169 V HA 0.169 4.295 4.120 0.010 0.000 0.267 169 V C -0.150 175.428 176.094 -0.860 0.000 1.040 169 V CA -0.626 61.351 62.300 -0.540 0.000 0.866 169 V CB 0.624 32.318 31.823 -0.216 0.000 1.019 169 V HN 0.674 nan 8.190 nan 0.000 0.468 170 N N 4.659 122.952 118.700 -0.678 0.000 2.949 170 N HA 0.215 4.961 4.740 0.010 0.000 0.243 170 N C 1.305 176.665 175.510 -0.250 0.000 1.113 170 N CA -0.473 52.269 53.050 -0.515 0.000 0.980 170 N CB 0.594 38.961 38.487 -0.200 0.000 1.256 170 N HN 0.682 nan 8.380 nan 0.000 0.508 171 R N 1.901 122.247 120.500 -0.256 0.000 2.100 171 R HA 0.048 4.394 4.340 0.010 0.000 0.220 171 R C 1.369 177.602 176.300 -0.111 0.000 1.091 171 R CA 0.562 56.543 56.100 -0.198 0.000 0.986 171 R CB -0.310 29.801 30.300 -0.316 0.000 0.888 171 R HN 0.128 nan 8.270 nan 0.000 0.444 172 K N 1.109 121.462 120.400 -0.079 0.000 2.360 172 K HA -0.169 4.157 4.320 0.010 0.000 0.201 172 K C 0.306 176.909 176.600 0.005 0.000 1.046 172 K CA 0.965 57.246 56.287 -0.010 0.000 0.940 172 K CB -0.682 31.835 32.500 0.029 0.000 0.748 172 K HN 0.324 nan 8.250 nan 0.000 0.465 173 N N 1.958 120.655 118.700 -0.006 0.000 2.725 173 N HA -0.122 4.624 4.740 0.010 0.000 0.249 173 N C -0.913 174.627 175.510 0.049 0.000 1.103 173 N CA 1.269 54.329 53.050 0.017 0.000 0.707 173 N CB -1.343 37.148 38.487 0.007 0.000 1.043 173 N HN 0.665 nan 8.380 nan 0.000 0.553 174 T N -0.995 113.605 114.554 0.077 0.000 2.898 174 T HA 0.418 4.774 4.350 0.010 0.000 0.301 174 T C 1.463 176.217 174.700 0.091 0.000 1.049 174 T CA -0.644 61.509 62.100 0.088 0.000 1.095 174 T CB 1.209 70.145 68.868 0.113 0.000 0.976 174 T HN 0.198 nan 8.240 nan 0.000 0.539 175 I N 1.480 122.088 120.570 0.064 0.000 3.017 175 I HA -0.065 4.111 4.170 0.010 0.000 0.310 175 I C 0.635 176.781 176.117 0.047 0.000 1.220 175 I CA 0.012 61.340 61.300 0.047 0.000 1.450 175 I CB 0.218 38.239 38.000 0.036 0.000 1.317 175 I HN 0.420 nan 8.210 nan 0.000 0.570 176 V N 5.641 125.565 119.914 0.017 0.000 2.521 176 V HA -0.042 4.084 4.120 0.010 0.000 0.286 176 V C 0.387 176.453 176.094 -0.047 0.000 1.034 176 V CA -0.033 62.246 62.300 -0.034 0.000 1.045 176 V CB 0.937 32.722 31.823 -0.064 0.000 0.974 176 V HN 0.623 nan 8.190 nan 0.000 0.480 177 D N 7.412 127.767 120.400 -0.075 0.000 2.338 177 D HA 0.180 4.826 4.640 0.010 0.000 0.255 177 D C -1.428 174.819 176.300 -0.089 0.000 1.237 177 D CA -1.936 52.032 54.000 -0.055 0.000 0.883 177 D CB 1.801 42.582 40.800 -0.032 0.000 1.087 177 D HN 0.232 nan 8.370 nan 0.000 0.485 178 P HA -0.118 nan 4.420 nan 0.000 0.216 178 P C 1.732 178.985 177.300 -0.079 0.000 1.150 178 P CA 0.596 63.656 63.100 -0.066 0.000 0.843 178 P CB 0.245 31.919 31.700 -0.042 0.000 0.787 179 I N -1.149 119.379 120.570 -0.070 0.000 2.423 179 I HA -0.123 4.053 4.170 0.010 0.000 0.254 179 I C 1.414 177.470 176.117 -0.101 0.000 1.151 179 I CA 1.477 62.733 61.300 -0.073 0.000 1.421 179 I CB -0.284 37.680 38.000 -0.059 0.000 1.079 179 I HN -0.065 nan 8.210 nan 0.000 0.431 180 G N -0.695 108.017 108.800 -0.147 0.000 3.820 180 G HA2 0.215 4.181 3.960 0.010 0.000 0.293 180 G HA3 0.215 4.181 3.960 0.010 0.000 0.293 180 G C 1.026 175.751 174.900 -0.290 0.000 1.152 180 G CA 0.233 45.197 45.100 -0.226 0.000 0.921 180 G HN 0.450 nan 8.290 nan 0.000 0.544 181 G N 0.347 109.029 108.800 -0.197 0.000 2.813 181 G HA2 0.054 4.020 3.960 0.010 0.000 0.209 181 G HA3 0.054 4.020 3.960 0.010 0.000 0.209 181 G C 0.892 175.704 174.900 -0.147 0.000 1.150 181 G CA -0.002 44.992 45.100 -0.175 0.000 0.785 181 G HN 0.409 nan 8.290 nan 0.000 0.535 182 K N 1.327 121.642 120.400 -0.141 0.000 3.122 182 K HA 0.233 4.559 4.320 0.010 0.000 0.193 182 K C -2.591 173.946 176.600 -0.105 0.000 1.141 182 K CA -1.363 54.862 56.287 -0.102 0.000 0.975 182 K CB 1.616 34.069 32.500 -0.079 0.000 1.173 182 K HN 0.162 nan 8.250 nan 0.000 0.546 183 P HA 0.067 nan 4.420 nan 0.000 0.274 183 P C -0.110 177.151 177.300 -0.066 0.000 1.237 183 P CA -0.129 62.916 63.100 -0.092 0.000 0.793 183 P CB 1.042 32.705 31.700 -0.061 0.000 0.977 184 D N -0.365 119.998 120.400 -0.062 0.000 2.178 184 D HA -0.014 4.632 4.640 0.010 0.000 0.201 184 D C 0.408 176.667 176.300 -0.069 0.000 0.980 184 D CA 1.460 55.439 54.000 -0.035 0.000 0.842 184 D CB 0.266 41.068 40.800 0.004 0.000 0.948 184 D HN 0.122 nan 8.370 nan 0.000 0.472 185 V N 1.027 120.845 119.914 -0.160 0.000 2.808 185 V HA 0.363 4.489 4.120 0.010 0.000 0.308 185 V C -0.437 175.534 176.094 -0.205 0.000 1.099 185 V CA -0.754 61.373 62.300 -0.287 0.000 0.920 185 V CB 2.908 34.271 31.823 -0.768 0.000 1.014 185 V HN -0.122 nan 8.190 nan 0.000 0.425 186 I N 4.574 125.059 120.570 -0.142 0.000 2.406 186 I HA 0.739 4.915 4.170 0.010 0.000 0.290 186 I C -0.482 175.560 176.117 -0.125 0.000 0.999 186 I CA -0.915 60.350 61.300 -0.058 0.000 1.124 186 I CB 2.004 40.033 38.000 0.049 0.000 1.289 186 I HN 0.550 nan 8.210 nan 0.000 0.441 187 V N 1.530 121.346 119.914 -0.162 0.000 3.040 187 V HA 0.510 4.636 4.120 0.010 0.000 0.312 187 V C -0.169 175.839 176.094 -0.142 0.000 1.115 187 V CA -0.666 61.548 62.300 -0.144 0.000 0.998 187 V CB 1.934 33.655 31.823 -0.170 0.000 1.042 187 V HN 0.749 nan 8.190 nan 0.000 0.433 188 N N 1.063 119.702 118.700 -0.102 0.000 2.415 188 N HA 0.158 4.904 4.740 0.010 0.000 0.176 188 N C -0.367 175.078 175.510 -0.109 0.000 1.042 188 N CA 0.970 53.956 53.050 -0.107 0.000 0.902 188 N CB 0.202 38.647 38.487 -0.070 0.000 0.986 188 N HN 1.015 nan 8.380 nan 0.000 0.447 189 D N -2.344 118.020 120.400 -0.059 0.000 2.792 189 D HA 0.026 4.672 4.640 0.010 0.000 0.335 189 D C -0.257 176.140 176.300 0.161 0.000 1.353 189 D CA -0.718 53.299 54.000 0.028 0.000 0.839 189 D CB -0.045 40.735 40.800 -0.032 0.000 1.396 189 D HN -0.285 nan 8.370 nan 0.000 0.479 190 F N 0.246 120.140 119.950 -0.094 0.000 2.365 190 F HA 0.138 4.670 4.527 0.009 0.000 0.300 190 F C 2.381 178.062 175.800 -0.199 0.000 1.090 190 F CA 0.896 58.871 58.000 -0.043 0.000 1.408 190 F CB -0.438 38.600 39.000 0.064 0.000 1.060 190 F HN 0.443 nan 8.300 nan 0.000 0.534 191 K N 0.693 120.934 120.400 -0.265 0.000 2.025 191 K HA -0.168 4.157 4.320 0.010 0.000 0.207 191 K C 1.897 178.333 176.600 -0.274 0.000 1.049 191 K CA 1.589 57.428 56.287 -0.747 0.000 0.933 191 K CB -0.122 31.960 32.500 -0.697 0.000 0.714 191 K HN 0.209 nan 8.250 nan 0.000 0.438 192 E N 0.615 120.731 120.200 -0.139 0.000 2.153 192 E HA -0.206 4.150 4.350 0.010 0.000 0.194 192 E C 1.969 178.553 176.600 -0.027 0.000 0.988 192 E CA 0.882 57.242 56.400 -0.066 0.000 0.811 192 E CB -0.078 29.589 29.700 -0.054 0.000 0.746 192 E HN 0.186 nan 8.360 nan 0.000 0.466 193 L N 0.519 121.713 121.223 -0.049 0.000 1.989 193 L HA -0.244 4.102 4.340 0.010 0.000 0.211 193 L C 2.225 179.139 176.870 0.073 0.000 1.071 193 L CA 1.887 56.696 54.840 -0.052 0.000 0.749 193 L CB -0.853 41.096 42.059 -0.183 0.000 0.890 193 L HN 0.190 nan 8.230 nan 0.000 0.431 194 Y N 0.284 120.548 120.300 -0.060 0.000 2.165 194 Y HA -0.297 4.259 4.550 0.010 0.000 0.286 194 Y C 2.386 178.291 175.900 0.008 0.000 1.155 194 Y CA 2.111 60.205 58.100 -0.009 0.000 1.164 194 Y CB -0.068 38.398 38.460 0.010 0.000 0.978 194 Y HN 0.397 nan 8.280 nan 0.000 0.513 195 E N -0.684 119.410 120.200 -0.177 0.000 2.110 195 E HA -0.283 4.073 4.350 0.010 0.000 0.193 195 E C 1.757 178.276 176.600 -0.135 0.000 0.988 195 E CA 1.365 57.622 56.400 -0.238 0.000 0.804 195 E CB -0.548 29.085 29.700 -0.112 0.000 0.745 195 E HN 0.730 nan 8.360 nan 0.000 0.458 196 W N 1.364 122.550 121.300 -0.190 0.000 2.358 196 W HA -0.151 4.515 4.660 0.011 0.000 0.303 196 W C 1.772 178.198 176.519 -0.155 0.000 1.208 196 W CA 1.346 58.595 57.345 -0.161 0.000 1.274 196 W CB -0.090 29.262 29.460 -0.180 0.000 1.138 196 W HN -0.060 nan 8.180 nan 0.000 0.515 197 I N 0.236 120.824 120.570 0.031 0.000 2.226 197 I HA -0.344 3.832 4.170 0.010 0.000 0.245 197 I C 2.475 178.460 176.117 -0.219 0.000 1.100 197 I CA 1.235 62.480 61.300 -0.093 0.000 1.374 197 I CB -0.827 37.214 38.000 0.068 0.000 1.057 197 I HN -0.009 nan 8.210 nan 0.000 0.413 198 L N 0.275 121.321 121.223 -0.294 0.000 2.043 198 L HA -0.251 4.095 4.340 0.010 0.000 0.212 198 L C 2.799 179.522 176.870 -0.246 0.000 1.075 198 L CA 1.584 56.248 54.840 -0.293 0.000 0.752 198 L CB -0.492 41.314 42.059 -0.421 0.000 0.891 198 L HN 0.224 nan 8.230 nan 0.000 0.432 199 R N -1.657 118.661 120.500 -0.303 0.000 2.115 199 R HA -0.177 4.169 4.340 0.010 0.000 0.226 199 R C 2.174 178.286 176.300 -0.314 0.000 1.100 199 R CA 1.211 57.136 56.100 -0.292 0.000 0.980 199 R CB -0.299 29.817 30.300 -0.307 0.000 0.875 199 R HN 0.290 nan 8.270 nan 0.000 0.445 200 Y N 1.898 121.823 120.300 -0.626 0.000 2.395 200 Y HA -0.023 4.534 4.550 0.010 0.000 0.293 200 Y C 1.165 176.958 175.900 -0.178 0.000 1.123 200 Y CA 0.667 58.426 58.100 -0.568 0.000 1.227 200 Y CB 0.002 37.829 38.460 -1.055 0.000 1.012 200 Y HN -0.226 nan 8.280 nan 0.000 0.552 201 K N 0.000 120.336 120.400 -0.107 0.000 2.780 201 K HA 0.000 4.326 4.320 0.010 0.000 0.191 201 K CA 0.000 56.294 56.287 0.012 0.000 0.838 201 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543