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 2wfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.907 176.300 -0.655 0.000 1.140 1 M CA 0.000 55.108 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.343 32.600 -0.429 0.000 1.302 2 F N 2.160 121.260 119.950 -1.418 0.000 2.595 2 F HA 0.395 4.928 4.527 0.009 0.000 0.359 2 F C 0.598 176.062 175.800 -0.560 0.000 1.147 2 F CA 0.001 57.208 58.000 -1.321 0.000 1.341 2 F CB 0.231 38.219 39.000 -1.685 0.000 1.104 2 F HN 0.541 nan 8.300 nan 0.000 0.603 3 K N 1.964 122.235 120.400 -0.214 0.000 2.360 3 K HA 0.484 4.810 4.320 0.010 0.000 0.196 3 K C -0.103 176.485 176.600 -0.020 0.000 1.049 3 K CA 0.500 56.708 56.287 -0.133 0.000 1.049 3 K CB 0.730 33.193 32.500 -0.062 0.000 0.881 3 K HN 0.778 nan 8.250 nan 0.000 0.542 4 A N 0.528 123.393 122.820 0.075 0.000 2.594 4 A HA 0.598 4.924 4.320 0.010 0.000 0.295 4 A C -1.295 176.338 177.584 0.082 0.000 1.071 4 A CA -0.604 51.487 52.037 0.091 0.000 0.685 4 A CB 1.703 20.745 19.000 0.069 0.000 1.285 4 A HN -0.122 nan 8.150 nan 0.000 0.405 5 V N 1.814 121.760 119.914 0.053 0.000 2.487 5 V HA 0.464 4.590 4.120 0.010 0.000 0.298 5 V C -0.589 175.499 176.094 -0.009 0.000 1.028 5 V CA -0.317 61.920 62.300 -0.106 0.000 0.860 5 V CB 1.384 33.068 31.823 -0.232 0.000 0.991 5 V HN 0.693 nan 8.190 nan 0.000 0.427 6 L N 5.139 126.336 121.223 -0.045 0.000 2.264 6 L HA 0.546 4.892 4.340 0.010 0.000 0.287 6 L C -0.911 176.034 176.870 0.126 0.000 1.039 6 L CA -0.119 54.816 54.840 0.159 0.000 0.829 6 L CB 0.565 42.804 42.059 0.300 0.000 1.211 6 L HN 0.437 nan 8.230 nan 0.000 0.427 7 F N 1.292 121.336 119.950 0.158 0.000 2.405 7 F HA 0.211 4.742 4.527 0.008 0.000 0.355 7 F C 0.817 176.712 175.800 0.158 0.000 1.121 7 F CA -0.463 57.629 58.000 0.153 0.000 1.112 7 F CB 0.955 40.078 39.000 0.205 0.000 1.126 7 F HN 0.452 nan 8.300 nan 0.000 0.481 8 D N 2.288 122.875 120.400 0.312 0.000 2.368 8 D HA 0.070 4.716 4.640 0.010 0.000 0.240 8 D C 0.524 176.950 176.300 0.210 0.000 1.169 8 D CA 0.041 54.174 54.000 0.222 0.000 0.906 8 D CB 1.031 41.968 40.800 0.229 0.000 1.187 8 D HN 0.453 nan 8.370 nan 0.000 0.435 9 L N 2.007 123.300 121.223 0.116 0.000 2.296 9 L HA 0.252 4.598 4.340 0.010 0.000 0.193 9 L C 0.170 177.057 176.870 0.028 0.000 1.123 9 L CA 0.597 55.475 54.840 0.064 0.000 0.805 9 L CB -0.461 41.607 42.059 0.015 0.000 1.004 9 L HN 0.527 nan 8.230 nan 0.000 0.478 10 D N -0.376 120.051 120.400 0.044 0.000 2.401 10 D HA 0.387 5.033 4.640 0.010 0.000 0.254 10 D C 1.006 177.327 176.300 0.036 0.000 1.192 10 D CA 1.240 55.262 54.000 0.037 0.000 0.885 10 D CB 0.520 41.374 40.800 0.091 0.000 1.147 10 D HN 0.648 nan 8.370 nan 0.000 0.478 11 G N 1.774 110.553 108.800 -0.035 0.000 2.176 11 G HA2 -0.261 3.705 3.960 0.010 0.000 0.253 11 G HA3 -0.261 3.705 3.960 0.010 0.000 0.253 11 G C 0.760 175.723 174.900 0.105 0.000 0.979 11 G CA 0.346 45.486 45.100 0.065 0.000 0.641 11 G HN 0.516 nan 8.290 nan 0.000 0.530 12 V N -0.220 119.699 119.914 0.009 0.000 3.134 12 V HA 0.352 4.478 4.120 0.010 0.000 0.222 12 V C 2.341 178.494 176.094 0.099 0.000 1.247 12 V CA 1.153 63.572 62.300 0.197 0.000 1.281 12 V CB -0.240 31.743 31.823 0.267 0.000 1.169 12 V HN 0.229 nan 8.190 nan 0.000 0.512 13 I N -0.294 120.279 120.570 0.006 0.000 2.400 13 I HA 0.046 4.222 4.170 0.010 0.000 0.248 13 I C 1.178 177.150 176.117 -0.240 0.000 1.109 13 I CA 1.589 62.881 61.300 -0.012 0.000 1.425 13 I CB 0.432 38.449 38.000 0.029 0.000 1.094 13 I HN 0.413 nan 8.210 nan 0.000 0.425 14 T N -0.790 113.481 114.554 -0.473 0.000 2.665 14 T HA 0.268 4.624 4.350 0.010 0.000 0.303 14 T C -2.168 172.227 174.700 -0.509 0.000 1.334 14 T CA -0.794 60.989 62.100 -0.529 0.000 1.011 14 T CB 1.496 70.305 68.868 -0.098 0.000 1.573 14 T HN 0.206 nan 8.240 nan 0.000 0.492 15 D N 0.121 120.468 120.400 -0.087 0.000 2.780 15 D HA 0.347 4.993 4.640 0.010 0.000 0.242 15 D C 0.801 177.265 176.300 0.273 0.000 1.135 15 D CA -0.425 53.647 54.000 0.120 0.000 0.859 15 D CB 1.332 42.281 40.800 0.248 0.000 1.530 15 D HN 0.569 nan 8.370 nan 0.000 0.493 16 T N -1.839 112.905 114.554 0.317 0.000 3.107 16 T HA 0.279 4.635 4.350 0.010 0.000 0.249 16 T C 1.730 176.760 174.700 0.550 0.000 1.096 16 T CA 0.398 62.782 62.100 0.474 0.000 1.012 16 T CB 0.051 69.198 68.868 0.466 0.000 0.977 16 T HN 0.454 nan 8.240 nan 0.000 0.527 17 A N 2.188 125.253 122.820 0.409 0.000 1.908 17 A HA -0.122 4.204 4.320 0.010 0.000 0.218 17 A C 2.297 180.085 177.584 0.339 0.000 1.181 17 A CA 1.925 54.183 52.037 0.368 0.000 0.627 17 A CB -0.812 18.325 19.000 0.228 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.445 18 E N -0.857 119.450 120.200 0.178 0.000 2.110 18 E HA -0.183 4.173 4.350 0.010 0.000 0.193 18 E C 1.562 178.160 176.600 -0.004 0.000 0.988 18 E CA 1.662 58.097 56.400 0.059 0.000 0.804 18 E CB -0.466 29.105 29.700 -0.214 0.000 0.745 18 E HN 0.763 nan 8.360 nan 0.000 0.458 19 Y N -1.192 119.243 120.300 0.224 0.000 2.243 19 Y HA -0.055 4.502 4.550 0.011 0.000 0.293 19 Y C 2.331 178.357 175.900 0.210 0.000 1.124 19 Y CA 1.603 59.772 58.100 0.115 0.000 1.159 19 Y CB -0.436 37.999 38.460 -0.041 0.000 1.008 19 Y HN 0.218 nan 8.280 nan 0.000 0.527 20 H N -1.435 117.955 119.070 0.533 0.000 2.352 20 H HA -0.204 4.357 4.556 0.009 0.000 0.299 20 H C 1.897 177.461 175.328 0.392 0.000 1.097 20 H CA 1.880 58.143 56.048 0.358 0.000 1.311 20 H CB -0.402 29.533 29.762 0.288 0.000 1.377 20 H HN 0.282 nan 8.280 nan 0.000 0.504 21 F N 1.950 122.133 119.950 0.390 0.000 2.065 21 F HA -0.225 4.308 4.527 0.009 0.000 0.298 21 F C 2.184 178.131 175.800 0.246 0.000 1.112 21 F CA 1.603 59.797 58.000 0.325 0.000 1.212 21 F CB -0.452 38.669 39.000 0.202 0.000 0.975 21 F HN -0.097 nan 8.300 nan 0.000 0.476 22 R N 0.208 120.622 120.500 -0.143 0.000 2.103 22 R HA -0.165 4.181 4.340 0.010 0.000 0.242 22 R C 2.473 178.697 176.300 -0.126 0.000 1.142 22 R CA 1.491 57.421 56.100 -0.282 0.000 0.960 22 R CB -0.934 29.286 30.300 -0.133 0.000 0.858 22 R HN 0.443 nan 8.270 nan 0.000 0.439 23 A N 0.140 122.950 122.820 -0.018 0.000 1.873 23 A HA -0.160 4.166 4.320 0.010 0.000 0.215 23 A C 1.839 179.368 177.584 -0.092 0.000 1.186 23 A CA 1.038 53.026 52.037 -0.082 0.000 0.616 23 A CB -0.849 18.086 19.000 -0.109 0.000 0.823 23 A HN 0.460 nan 8.150 nan 0.000 0.442 24 W N -0.056 121.300 121.300 0.093 0.000 2.381 24 W HA -0.096 4.570 4.660 0.010 0.000 0.301 24 W C 2.396 178.926 176.519 0.018 0.000 1.205 24 W CA 1.380 58.778 57.345 0.089 0.000 1.285 24 W CB 0.041 29.617 29.460 0.193 0.000 1.133 24 W HN 0.301 nan 8.180 nan 0.000 0.521 25 K N 0.667 121.165 120.400 0.164 0.000 2.057 25 K HA -0.169 4.157 4.320 0.010 0.000 0.207 25 K C 2.164 178.755 176.600 -0.014 0.000 1.049 25 K CA 1.619 57.906 56.287 0.000 0.000 0.931 25 K CB -0.364 31.963 32.500 -0.288 0.000 0.714 25 K HN 0.063 nan 8.250 nan 0.000 0.440 26 A N 1.195 123.993 122.820 -0.037 0.000 1.877 26 A HA -0.153 4.173 4.320 0.010 0.000 0.216 26 A C 2.057 179.640 177.584 -0.000 0.000 1.186 26 A CA 1.402 53.419 52.037 -0.033 0.000 0.620 26 A CB -0.666 18.303 19.000 -0.052 0.000 0.822 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 L N -0.232 121.009 121.223 0.030 0.000 2.017 27 L HA -0.061 4.285 4.340 0.010 0.000 0.208 27 L C 2.732 179.644 176.870 0.070 0.000 1.073 27 L CA 2.219 57.091 54.840 0.053 0.000 0.745 27 L CB -0.831 41.286 42.059 0.097 0.000 0.894 27 L HN 0.354 nan 8.230 nan 0.000 0.432 28 A N -0.780 122.099 122.820 0.098 0.000 1.883 28 A HA -0.264 4.062 4.320 0.010 0.000 0.217 28 A C 2.172 179.767 177.584 0.018 0.000 1.186 28 A CA 2.018 54.087 52.037 0.053 0.000 0.624 28 A CB -0.722 18.298 19.000 0.033 0.000 0.822 28 A HN 0.620 nan 8.150 nan 0.000 0.444 29 E N -0.799 119.408 120.200 0.011 0.000 2.077 29 E HA -0.225 4.131 4.350 0.010 0.000 0.193 29 E C 2.093 178.693 176.600 0.000 0.000 0.989 29 E CA 1.184 57.583 56.400 -0.001 0.000 0.800 29 E CB -0.165 29.529 29.700 -0.010 0.000 0.746 29 E HN 0.834 nan 8.360 nan 0.000 0.452 30 E N 1.137 121.339 120.200 0.003 0.000 2.085 30 E HA -0.199 4.157 4.350 0.010 0.000 0.194 30 E C 2.031 178.634 176.600 0.005 0.000 0.994 30 E CA 1.415 57.816 56.400 0.001 0.000 0.801 30 E CB -0.114 29.586 29.700 -0.001 0.000 0.743 30 E HN 0.438 nan 8.360 nan 0.000 0.453 31 I N -3.665 116.912 120.570 0.011 0.000 3.883 31 I HA 0.393 4.569 4.170 0.010 0.000 0.326 31 I C 0.957 177.079 176.117 0.007 0.000 1.283 31 I CA 0.435 61.742 61.300 0.012 0.000 1.161 31 I CB 0.421 38.434 38.000 0.020 0.000 1.012 31 I HN 0.169 nan 8.210 nan 0.000 0.421 32 G N 2.737 111.539 108.800 0.003 0.000 2.248 32 G HA2 -0.213 3.753 3.960 0.010 0.000 0.263 32 G HA3 -0.213 3.753 3.960 0.010 0.000 0.263 32 G C -0.258 174.637 174.900 -0.009 0.000 1.082 32 G CA 0.003 45.101 45.100 -0.002 0.000 0.863 32 G HN 0.493 nan 8.290 nan 0.000 0.495 33 I N 0.686 121.247 120.570 -0.015 0.000 2.355 33 I HA 0.261 4.437 4.170 0.010 0.000 0.288 33 I C 0.037 176.123 176.117 -0.052 0.000 0.999 33 I CA -1.107 60.172 61.300 -0.035 0.000 1.163 33 I CB 1.134 39.108 38.000 -0.044 0.000 1.316 33 I HN 0.003 nan 8.210 nan 0.000 0.454 34 N N 3.641 122.309 118.700 -0.054 0.000 2.424 34 N HA 0.382 5.128 4.740 0.010 0.000 0.257 34 N C 1.034 176.479 175.510 -0.108 0.000 1.250 34 N CA 0.670 53.685 53.050 -0.057 0.000 0.946 34 N CB 1.163 39.628 38.487 -0.037 0.000 1.175 34 N HN 0.902 nan 8.380 nan 0.000 0.477 35 G N -1.520 107.223 108.800 -0.094 0.000 2.176 35 G HA2 -0.242 3.724 3.960 0.010 0.000 0.232 35 G HA3 -0.242 3.724 3.960 0.010 0.000 0.232 35 G C -0.296 174.466 174.900 -0.231 0.000 0.986 35 G CA -0.032 44.987 45.100 -0.135 0.000 0.643 35 G HN 0.438 nan 8.290 nan 0.000 0.522 36 V N 3.173 122.970 119.914 -0.196 0.000 2.229 36 V HA 0.441 4.567 4.120 0.010 0.000 0.245 36 V C 0.511 176.762 176.094 0.261 0.000 1.243 36 V CA 0.275 62.505 62.300 -0.117 0.000 1.176 36 V CB 0.025 31.827 31.823 -0.035 0.000 1.323 36 V HN 0.586 nan 8.190 nan 0.000 0.499 37 D N 2.920 123.473 120.400 0.253 0.000 2.569 37 D HA 0.242 4.888 4.640 0.010 0.000 0.266 37 D C 1.221 177.467 176.300 -0.090 0.000 1.164 37 D CA -1.080 53.073 54.000 0.256 0.000 1.071 37 D CB 0.900 41.774 40.800 0.123 0.000 1.183 37 D HN 0.043 nan 8.370 nan 0.000 0.613 38 R N -0.926 119.287 120.500 -0.479 0.000 2.120 38 R HA -0.191 4.155 4.340 0.010 0.000 0.234 38 R C 1.597 177.700 176.300 -0.327 0.000 1.123 38 R CA 1.609 57.227 56.100 -0.803 0.000 0.975 38 R CB -0.037 29.943 30.300 -0.534 0.000 0.866 38 R HN 0.382 nan 8.270 nan 0.000 0.446 39 Q N -0.520 119.199 119.800 -0.135 0.000 2.083 39 Q HA -0.095 4.251 4.340 0.010 0.000 0.198 39 Q C 1.621 177.613 176.000 -0.013 0.000 0.969 39 Q CA 1.618 57.387 55.803 -0.057 0.000 0.838 39 Q CB -0.357 28.373 28.738 -0.013 0.000 0.900 39 Q HN 0.359 nan 8.270 nan 0.000 0.436 40 F N 1.373 121.272 119.950 -0.085 0.000 2.126 40 F HA -0.216 4.317 4.527 0.010 0.000 0.299 40 F C 1.910 177.672 175.800 -0.064 0.000 1.096 40 F CA 1.511 59.477 58.000 -0.056 0.000 1.255 40 F CB -0.191 38.798 39.000 -0.019 0.000 0.997 40 F HN 0.171 nan 8.300 nan 0.000 0.479 41 N N 0.506 119.236 118.700 0.049 0.000 2.309 41 N HA -0.185 4.561 4.740 0.010 0.000 0.182 41 N C 1.636 177.093 175.510 -0.088 0.000 1.018 41 N CA 1.147 54.205 53.050 0.013 0.000 0.876 41 N CB -0.167 38.421 38.487 0.167 0.000 0.972 41 N HN 0.516 nan 8.380 nan 0.000 0.434 42 E N 0.291 120.422 120.200 -0.116 0.000 2.160 42 E HA -0.172 4.184 4.350 0.010 0.000 0.195 42 E C 1.435 177.959 176.600 -0.126 0.000 0.991 42 E CA 0.853 57.196 56.400 -0.095 0.000 0.810 42 E CB 0.039 29.689 29.700 -0.085 0.000 0.742 42 E HN 0.519 nan 8.360 nan 0.000 0.466 43 Q N -0.242 119.429 119.800 -0.216 0.000 2.444 43 Q HA 0.010 4.356 4.340 0.010 0.000 0.206 43 Q C 1.484 177.321 176.000 -0.272 0.000 0.948 43 Q CA 0.417 56.068 55.803 -0.253 0.000 0.946 43 Q CB 0.355 28.886 28.738 -0.345 0.000 1.027 43 Q HN 0.361 nan 8.270 nan 0.000 0.513 44 L N 0.237 121.310 121.223 -0.250 0.000 2.667 44 L HA 0.185 4.531 4.340 0.010 0.000 0.232 44 L C 0.673 177.483 176.870 -0.100 0.000 1.138 44 L CA -0.154 54.567 54.840 -0.197 0.000 0.921 44 L CB 0.128 42.063 42.059 -0.207 0.000 1.180 44 L HN -0.030 nan 8.230 nan 0.000 0.487 45 K N 1.232 121.587 120.400 -0.075 0.000 2.436 45 K HA 0.179 4.505 4.320 0.010 0.000 0.282 45 K C 1.230 177.808 176.600 -0.037 0.000 1.044 45 K CA 0.966 57.232 56.287 -0.034 0.000 1.028 45 K CB 0.309 32.802 32.500 -0.012 0.000 0.919 45 K HN 0.235 nan 8.250 nan 0.000 0.474 46 G N 2.257 111.037 108.800 -0.033 0.000 2.205 46 G HA2 -0.258 3.708 3.960 0.010 0.000 0.261 46 G HA3 -0.258 3.708 3.960 0.010 0.000 0.261 46 G C 0.045 174.926 174.900 -0.033 0.000 0.980 46 G CA 0.223 45.309 45.100 -0.024 0.000 0.632 46 G HN 0.520 nan 8.290 nan 0.000 0.533 47 V N 2.299 122.183 119.914 -0.050 0.000 2.649 47 V HA 0.552 4.678 4.120 0.010 0.000 0.292 47 V C 1.353 177.435 176.094 -0.021 0.000 1.055 47 V CA 0.031 62.305 62.300 -0.043 0.000 1.023 47 V CB 1.485 33.262 31.823 -0.076 0.000 0.992 47 V HN 0.979 nan 8.190 nan 0.000 0.480 48 S N 5.010 120.713 115.700 0.006 0.000 2.576 48 S HA 0.134 4.610 4.470 0.010 0.000 0.272 48 S C 1.188 175.842 174.600 0.090 0.000 1.352 48 S CA -0.115 58.107 58.200 0.037 0.000 1.021 48 S CB 0.593 63.822 63.200 0.049 0.000 0.887 48 S HN 0.723 nan 8.310 nan 0.000 0.542 49 R N 0.669 121.244 120.500 0.125 0.000 2.091 49 R HA -0.159 4.187 4.340 0.010 0.000 0.238 49 R C 1.780 178.236 176.300 0.260 0.000 1.136 49 R CA 2.090 58.336 56.100 0.244 0.000 0.959 49 R CB -0.449 29.939 30.300 0.148 0.000 0.856 49 R HN 0.820 nan 8.270 nan 0.000 0.437 50 E N 0.341 120.666 120.200 0.209 0.000 2.047 50 E HA -0.137 4.219 4.350 0.010 0.000 0.191 50 E C 1.664 178.446 176.600 0.304 0.000 0.987 50 E CA 1.432 58.021 56.400 0.314 0.000 0.799 50 E CB -0.154 29.748 29.700 0.336 0.000 0.752 50 E HN 0.327 nan 8.360 nan 0.000 0.449 51 D N -0.352 120.145 120.400 0.161 0.000 2.144 51 D HA -0.058 4.588 4.640 0.010 0.000 0.200 51 D C 1.897 178.204 176.300 0.012 0.000 0.978 51 D CA 0.920 54.972 54.000 0.086 0.000 0.833 51 D CB -0.239 40.580 40.800 0.031 0.000 0.961 51 D HN 0.002 nan 8.370 nan 0.000 0.470 52 S N 0.584 116.258 115.700 -0.044 0.000 2.356 52 S HA -0.138 4.338 4.470 0.010 0.000 0.223 52 S C 1.862 176.194 174.600 -0.446 0.000 1.032 52 S CA 0.459 58.491 58.200 -0.280 0.000 1.005 52 S CB -0.279 62.754 63.200 -0.278 0.000 0.867 52 S HN 0.189 nan 8.310 nan 0.000 0.449 53 L N 1.990 123.061 121.223 -0.254 0.000 2.046 53 L HA -0.105 4.241 4.340 0.010 0.000 0.208 53 L C 2.327 179.185 176.870 -0.021 0.000 1.077 53 L CA 1.878 56.601 54.840 -0.195 0.000 0.747 53 L CB -0.923 41.038 42.059 -0.162 0.000 0.896 53 L HN 0.165 nan 8.230 nan 0.000 0.432 54 Q N 0.117 120.018 119.800 0.167 0.000 2.096 54 Q HA -0.235 4.111 4.340 0.010 0.000 0.204 54 Q C 2.183 178.237 176.000 0.089 0.000 0.982 54 Q CA 1.996 57.928 55.803 0.215 0.000 0.850 54 Q CB -0.172 28.686 28.738 0.200 0.000 0.901 54 Q HN 0.546 nan 8.270 nan 0.000 0.422 55 K N -0.407 120.011 120.400 0.031 0.000 2.147 55 K HA -0.098 4.228 4.320 0.010 0.000 0.205 55 K C 1.881 178.589 176.600 0.179 0.000 1.049 55 K CA 1.140 57.475 56.287 0.080 0.000 0.936 55 K CB -0.097 32.401 32.500 -0.004 0.000 0.722 55 K HN 0.247 nan 8.250 nan 0.000 0.446 56 I N 1.204 121.805 120.570 0.052 0.000 2.202 56 I HA -0.233 3.943 4.170 0.010 0.000 0.242 56 I C 2.214 178.312 176.117 -0.032 0.000 1.091 56 I CA 1.420 62.690 61.300 -0.051 0.000 1.368 56 I CB -0.827 37.095 38.000 -0.130 0.000 1.058 56 I HN 0.178 nan 8.210 nan 0.000 0.410 57 L N 0.399 121.634 121.223 0.020 0.000 2.083 57 L HA -0.235 4.111 4.340 0.010 0.000 0.209 57 L C 2.106 178.997 176.870 0.036 0.000 1.083 57 L CA 1.212 56.078 54.840 0.044 0.000 0.752 57 L CB -0.724 41.397 42.059 0.103 0.000 0.899 57 L HN 0.215 nan 8.230 nan 0.000 0.433 58 D N 0.249 120.677 120.400 0.048 0.000 2.218 58 D HA -0.143 4.503 4.640 0.010 0.000 0.204 58 D C 2.349 178.664 176.300 0.026 0.000 0.976 58 D CA 0.984 55.011 54.000 0.044 0.000 0.853 58 D CB -0.160 40.676 40.800 0.060 0.000 0.939 58 D HN 0.297 nan 8.370 nan 0.000 0.481 59 L N 0.061 121.283 121.223 -0.001 0.000 2.187 59 L HA -0.127 4.219 4.340 0.010 0.000 0.213 59 L C 1.753 178.603 176.870 -0.034 0.000 1.100 59 L CA 1.129 55.941 54.840 -0.046 0.000 0.765 59 L CB -0.184 41.773 42.059 -0.170 0.000 0.904 59 L HN -0.016 nan 8.230 nan 0.000 0.437 60 A N -1.922 120.887 122.820 -0.020 0.000 2.594 60 A HA 0.135 4.461 4.320 0.010 0.000 0.287 60 A C 0.494 178.080 177.584 0.005 0.000 1.227 60 A CA -0.180 51.851 52.037 -0.010 0.000 0.952 60 A CB 0.032 19.025 19.000 -0.011 0.000 1.161 60 A HN 0.303 nan 8.150 nan 0.000 0.524 61 D N 0.022 120.429 120.400 0.011 0.000 2.702 61 D HA -0.194 4.452 4.640 0.010 0.000 0.233 61 D C 0.177 176.490 176.300 0.022 0.000 1.164 61 D CA 1.444 55.454 54.000 0.017 0.000 0.638 61 D CB -1.108 39.700 40.800 0.012 0.000 1.041 61 D HN 0.683 nan 8.370 nan 0.000 0.422 62 K N 0.602 121.020 120.400 0.029 0.000 2.156 62 K HA 0.293 4.619 4.320 0.010 0.000 0.271 62 K C -0.251 176.381 176.600 0.054 0.000 0.995 62 K CA -0.696 55.614 56.287 0.038 0.000 0.890 62 K CB 0.624 33.147 32.500 0.038 0.000 1.073 62 K HN -0.172 nan 8.250 nan 0.000 0.454 63 K N 3.004 123.433 120.400 0.050 0.000 2.270 63 K HA 0.397 4.723 4.320 0.010 0.000 0.255 63 K C -0.551 176.091 176.600 0.069 0.000 0.936 63 K CA -0.805 55.515 56.287 0.055 0.000 0.809 63 K CB 1.744 34.263 32.500 0.032 0.000 1.131 63 K HN 0.487 nan 8.250 nan 0.000 0.427 64 V N -2.034 117.938 119.914 0.097 0.000 3.160 64 V HA 0.620 4.746 4.120 0.010 0.000 0.310 64 V C 0.254 176.405 176.094 0.094 0.000 1.181 64 V CA -1.083 61.281 62.300 0.106 0.000 1.047 64 V CB 1.640 33.555 31.823 0.152 0.000 1.068 64 V HN 0.844 nan 8.190 nan 0.000 0.441 65 S N 1.400 117.150 115.700 0.083 0.000 2.589 65 S HA 0.547 5.023 4.470 0.010 0.000 0.265 65 S C 1.422 176.078 174.600 0.093 0.000 1.342 65 S CA 0.168 58.407 58.200 0.065 0.000 1.005 65 S CB 1.053 64.285 63.200 0.053 0.000 0.909 65 S HN 2.049 nan 8.310 nan 0.000 0.555 66 A N 0.683 123.535 122.820 0.053 0.000 1.908 66 A HA -0.093 4.233 4.320 0.010 0.000 0.218 66 A C 2.125 179.782 177.584 0.123 0.000 1.181 66 A CA 1.941 54.014 52.037 0.060 0.000 0.627 66 A CB -1.243 17.767 19.000 0.016 0.000 0.818 66 A HN 0.948 nan 8.150 nan 0.000 0.445 67 E N 0.144 120.397 120.200 0.090 0.000 2.072 67 E HA -0.189 4.167 4.350 0.010 0.000 0.191 67 E C 1.939 178.599 176.600 0.101 0.000 0.985 67 E CA 1.683 58.133 56.400 0.084 0.000 0.801 67 E CB -0.316 29.416 29.700 0.054 0.000 0.750 67 E HN 0.720 nan 8.360 nan 0.000 0.452 68 E N -1.170 119.095 120.200 0.107 0.000 2.110 68 E HA -0.185 4.171 4.350 0.010 0.000 0.193 68 E C 1.900 178.580 176.600 0.133 0.000 0.988 68 E CA 0.976 57.436 56.400 0.100 0.000 0.804 68 E CB -0.360 29.393 29.700 0.089 0.000 0.745 68 E HN 0.362 nan 8.360 nan 0.000 0.458 69 F N 1.615 121.587 119.950 0.037 0.000 2.102 69 F HA -0.150 4.383 4.527 0.009 0.000 0.298 69 F C 2.302 178.135 175.800 0.054 0.000 1.105 69 F CA 1.890 59.920 58.000 0.050 0.000 1.239 69 F CB -0.085 38.941 39.000 0.043 0.000 0.991 69 F HN -0.111 nan 8.300 nan 0.000 0.474 70 K N 0.049 120.602 120.400 0.254 0.000 2.063 70 K HA -0.288 4.038 4.320 0.010 0.000 0.208 70 K C 2.130 178.752 176.600 0.036 0.000 1.048 70 K CA 1.910 58.280 56.287 0.139 0.000 0.928 70 K CB -0.272 32.305 32.500 0.128 0.000 0.713 70 K HN 0.241 nan 8.250 nan 0.000 0.442 71 E N 0.842 121.061 120.200 0.032 0.000 2.072 71 E HA -0.131 4.225 4.350 0.010 0.000 0.191 71 E C 1.901 178.485 176.600 -0.028 0.000 0.985 71 E CA 1.177 57.579 56.400 0.004 0.000 0.801 71 E CB -0.193 29.517 29.700 0.015 0.000 0.750 71 E HN 0.346 nan 8.360 nan 0.000 0.452 72 L N -0.112 121.081 121.223 -0.051 0.000 2.046 72 L HA -0.138 4.208 4.340 0.010 0.000 0.208 72 L C 2.518 179.330 176.870 -0.096 0.000 1.077 72 L CA 1.168 55.964 54.840 -0.073 0.000 0.747 72 L CB -0.612 41.390 42.059 -0.094 0.000 0.896 72 L HN 0.223 nan 8.230 nan 0.000 0.432 73 A N -0.015 122.715 122.820 -0.150 0.000 1.902 73 A HA -0.260 4.066 4.320 0.010 0.000 0.217 73 A C 2.421 179.953 177.584 -0.087 0.000 1.181 73 A CA 1.996 53.967 52.037 -0.109 0.000 0.623 73 A CB -0.466 18.478 19.000 -0.094 0.000 0.818 73 A HN 0.344 nan 8.150 nan 0.000 0.443 74 K N -0.354 120.009 120.400 -0.060 0.000 2.026 74 K HA -0.155 4.171 4.320 0.010 0.000 0.208 74 K C 2.264 178.820 176.600 -0.072 0.000 1.048 74 K CA 1.341 57.596 56.287 -0.052 0.000 0.929 74 K CB -0.241 32.242 32.500 -0.029 0.000 0.713 74 K HN 0.443 nan 8.250 nan 0.000 0.439 75 R N 0.706 121.163 120.500 -0.071 0.000 2.091 75 R HA -0.129 4.217 4.340 0.010 0.000 0.238 75 R C 2.513 178.740 176.300 -0.120 0.000 1.136 75 R CA 1.317 57.372 56.100 -0.076 0.000 0.959 75 R CB -0.260 30.008 30.300 -0.053 0.000 0.856 75 R HN 0.167 nan 8.270 nan 0.000 0.437 76 K N 1.205 121.494 120.400 -0.186 0.000 2.057 76 K HA -0.194 4.132 4.320 0.010 0.000 0.207 76 K C 1.624 178.054 176.600 -0.283 0.000 1.049 76 K CA 1.802 57.874 56.287 -0.358 0.000 0.931 76 K CB -0.253 31.797 32.500 -0.751 0.000 0.714 76 K HN 0.034 nan 8.250 nan 0.000 0.440 77 N N 1.279 119.862 118.700 -0.195 0.000 2.166 77 N HA -0.142 4.604 4.740 0.010 0.000 0.186 77 N C 1.259 176.738 175.510 -0.051 0.000 1.019 77 N CA 1.768 54.760 53.050 -0.097 0.000 0.856 77 N CB -0.113 38.332 38.487 -0.071 0.000 0.993 77 N HN 0.174 nan 8.380 nan 0.000 0.426 78 D N -0.160 120.194 120.400 -0.076 0.000 2.117 78 D HA -0.128 4.518 4.640 0.010 0.000 0.197 78 D C 1.447 177.698 176.300 -0.081 0.000 0.987 78 D CA 0.954 54.909 54.000 -0.075 0.000 0.829 78 D CB -0.625 40.134 40.800 -0.069 0.000 0.961 78 D HN 0.494 nan 8.370 nan 0.000 0.460 79 N N -0.483 118.165 118.700 -0.086 0.000 2.069 79 N HA -0.212 4.534 4.740 0.010 0.000 0.191 79 N C 1.853 177.323 175.510 -0.068 0.000 1.031 79 N CA 0.717 53.717 53.050 -0.084 0.000 0.852 79 N CB -0.216 38.209 38.487 -0.104 0.000 1.018 79 N HN 0.159 nan 8.380 nan 0.000 0.423 80 Y N 2.224 122.407 120.300 -0.196 0.000 2.128 80 Y HA -0.215 4.340 4.550 0.008 0.000 0.284 80 Y C 2.232 178.027 175.900 -0.176 0.000 1.154 80 Y CA 1.104 59.085 58.100 -0.197 0.000 1.149 80 Y CB -0.584 37.734 38.460 -0.236 0.000 0.976 80 Y HN -0.193 nan 8.280 nan 0.000 0.505 81 V N 0.899 120.694 119.914 -0.199 0.000 2.324 81 V HA -0.377 3.749 4.120 0.010 0.000 0.250 81 V C 2.311 178.226 176.094 -0.299 0.000 1.060 81 V CA 2.451 64.559 62.300 -0.321 0.000 1.042 81 V CB -0.646 31.035 31.823 -0.235 0.000 0.650 81 V HN 0.381 nan 8.190 nan 0.000 0.450 82 K N -0.893 119.391 120.400 -0.193 0.000 2.057 82 K HA -0.162 4.164 4.320 0.010 0.000 0.207 82 K C 2.184 178.708 176.600 -0.127 0.000 1.049 82 K CA 1.456 57.661 56.287 -0.136 0.000 0.931 82 K CB -0.267 32.178 32.500 -0.092 0.000 0.714 82 K HN 0.294 nan 8.250 nan 0.000 0.440 83 M N 0.778 120.292 119.600 -0.144 0.000 2.175 83 M HA -0.088 4.398 4.480 0.010 0.000 0.264 83 M C 2.255 178.491 176.300 -0.106 0.000 1.063 83 M CA 1.423 56.691 55.300 -0.052 0.000 1.119 83 M CB -0.796 31.817 32.600 0.022 0.000 1.377 83 M HN 0.234 nan 8.290 nan 0.000 0.415 84 I N -1.903 118.441 120.570 -0.377 0.000 3.291 84 I HA -0.130 4.046 4.170 0.010 0.000 0.279 84 I C 1.697 177.731 176.117 -0.138 0.000 1.294 84 I CA 0.514 61.512 61.300 -0.504 0.000 1.428 84 I CB -0.576 37.056 38.000 -0.612 0.000 1.070 84 I HN 0.110 nan 8.210 nan 0.000 0.478 85 Q N 1.615 121.394 119.800 -0.036 0.000 2.234 85 Q HA -0.183 4.163 4.340 0.010 0.000 0.206 85 Q C 1.167 177.160 176.000 -0.012 0.000 0.980 85 Q CA 1.480 57.324 55.803 0.067 0.000 0.869 85 Q CB -0.465 28.290 28.738 0.029 0.000 0.912 85 Q HN 0.650 nan 8.270 nan 0.000 0.436 86 D N -0.120 120.263 120.400 -0.028 0.000 2.349 86 D HA 0.022 4.668 4.640 0.010 0.000 0.224 86 D C 0.227 176.528 176.300 0.002 0.000 1.029 86 D CA 0.002 54.019 54.000 0.028 0.000 0.879 86 D CB 0.367 41.247 40.800 0.133 0.000 0.906 86 D HN -0.029 nan 8.370 nan 0.000 0.528 87 V N 1.316 121.115 119.914 -0.190 0.000 2.788 87 V HA 0.161 4.287 4.120 0.010 0.000 0.307 87 V C 0.836 176.857 176.094 -0.121 0.000 1.069 87 V CA 0.253 62.421 62.300 -0.221 0.000 1.173 87 V CB 0.980 32.552 31.823 -0.418 0.000 0.925 87 V HN 0.251 nan 8.190 nan 0.000 0.492 88 S N 3.980 119.650 115.700 -0.049 0.000 2.656 88 S HA 0.551 5.027 4.470 0.010 0.000 0.273 88 S C -2.544 172.048 174.600 -0.013 0.000 1.168 88 S CA -1.236 56.941 58.200 -0.038 0.000 0.817 88 S CB 1.905 65.105 63.200 -0.001 0.000 1.146 88 S HN 0.348 nan 8.310 nan 0.000 0.475 89 P HA 0.067 nan 4.420 nan 0.000 0.223 89 P C 1.309 178.635 177.300 0.043 0.000 1.144 89 P CA 1.654 64.764 63.100 0.017 0.000 0.783 89 P CB -0.236 31.475 31.700 0.018 0.000 0.771 90 A N -0.426 122.423 122.820 0.049 0.000 2.121 90 A HA -0.175 4.151 4.320 0.010 0.000 0.218 90 A C 1.597 179.242 177.584 0.102 0.000 1.154 90 A CA 1.675 53.752 52.037 0.067 0.000 0.679 90 A CB -1.249 17.788 19.000 0.061 0.000 0.795 90 A HN 0.150 nan 8.150 nan 0.000 0.458 91 D N -0.847 119.620 120.400 0.113 0.000 2.347 91 D HA 0.100 4.746 4.640 0.010 0.000 0.215 91 D C 0.281 176.696 176.300 0.192 0.000 0.976 91 D CA 0.194 54.294 54.000 0.167 0.000 0.884 91 D CB 0.047 40.942 40.800 0.159 0.000 0.915 91 D HN 0.197 nan 8.370 nan 0.000 0.526 92 V N 1.560 121.561 119.914 0.144 0.000 2.585 92 V HA -0.075 4.051 4.120 0.010 0.000 0.296 92 V C 0.304 176.566 176.094 0.281 0.000 1.035 92 V CA -0.181 62.214 62.300 0.159 0.000 1.084 92 V CB -0.041 31.840 31.823 0.095 0.000 0.953 92 V HN 0.158 nan 8.190 nan 0.000 0.483 93 Y N 5.117 125.469 120.300 0.087 0.000 2.457 93 Y HA 0.140 4.697 4.550 0.012 0.000 0.341 93 Y C -1.543 174.404 175.900 0.079 0.000 1.240 93 Y CA -2.004 56.151 58.100 0.092 0.000 1.437 93 Y CB 0.801 39.337 38.460 0.126 0.000 1.328 93 Y HN 0.479 nan 8.280 nan 0.000 0.588 94 P HA 0.004 nan 4.420 nan 0.000 0.265 94 P C 0.562 177.926 177.300 0.107 0.000 1.193 94 P CA 1.326 64.468 63.100 0.070 0.000 0.765 94 P CB 0.562 32.256 31.700 -0.011 0.000 0.823 95 G N 2.571 111.420 108.800 0.082 0.000 2.284 95 G HA2 -0.300 3.666 3.960 0.010 0.000 0.247 95 G HA3 -0.300 3.666 3.960 0.010 0.000 0.247 95 G C 0.999 175.977 174.900 0.130 0.000 1.012 95 G CA 0.158 45.315 45.100 0.095 0.000 0.618 95 G HN 0.440 nan 8.290 nan 0.000 0.521 96 I N 0.499 121.165 120.570 0.160 0.000 2.202 96 I HA -0.017 4.159 4.170 0.010 0.000 0.242 96 I C 2.715 178.841 176.117 0.014 0.000 1.091 96 I CA 1.794 63.188 61.300 0.157 0.000 1.368 96 I CB -1.122 36.991 38.000 0.187 0.000 1.058 96 I HN 0.342 nan 8.210 nan 0.000 0.410 97 L N 0.983 122.193 121.223 -0.020 0.000 2.017 97 L HA -0.235 4.111 4.340 0.010 0.000 0.208 97 L C 2.550 179.321 176.870 -0.164 0.000 1.073 97 L CA 1.929 56.690 54.840 -0.133 0.000 0.745 97 L CB -1.022 40.997 42.059 -0.065 0.000 0.894 97 L HN 0.188 nan 8.230 nan 0.000 0.432 98 Q N -0.801 118.964 119.800 -0.059 0.000 2.124 98 Q HA -0.214 4.132 4.340 0.010 0.000 0.202 98 Q C 2.101 178.082 176.000 -0.032 0.000 0.977 98 Q CA 2.125 57.905 55.803 -0.038 0.000 0.850 98 Q CB -0.618 28.123 28.738 0.005 0.000 0.901 98 Q HN 0.523 nan 8.270 nan 0.000 0.429 99 L N -0.437 120.791 121.223 0.008 0.000 2.017 99 L HA -0.106 4.240 4.340 0.010 0.000 0.208 99 L C 1.962 178.824 176.870 -0.013 0.000 1.073 99 L CA 1.702 56.577 54.840 0.058 0.000 0.745 99 L CB -0.653 41.505 42.059 0.164 0.000 0.894 99 L HN 0.370 nan 8.230 nan 0.000 0.432 100 L N -0.536 120.591 121.223 -0.159 0.000 2.042 100 L HA -0.253 4.093 4.340 0.010 0.000 0.210 100 L C 2.665 179.338 176.870 -0.327 0.000 1.076 100 L CA 1.545 56.172 54.840 -0.355 0.000 0.749 100 L CB -0.729 40.902 42.059 -0.714 0.000 0.893 100 L HN 0.273 nan 8.230 nan 0.000 0.432 101 K N -0.215 119.977 120.400 -0.348 0.000 2.057 101 K HA -0.169 4.157 4.320 0.010 0.000 0.207 101 K C 1.674 178.273 176.600 -0.003 0.000 1.049 101 K CA 1.482 57.705 56.287 -0.107 0.000 0.931 101 K CB -0.236 32.227 32.500 -0.061 0.000 0.714 101 K HN 0.313 nan 8.250 nan 0.000 0.440 102 D N 1.010 121.402 120.400 -0.012 0.000 2.149 102 D HA -0.066 4.580 4.640 0.010 0.000 0.201 102 D C 2.032 178.345 176.300 0.023 0.000 0.972 102 D CA 0.730 54.741 54.000 0.018 0.000 0.835 102 D CB -0.141 40.679 40.800 0.033 0.000 0.966 102 D HN 0.086 nan 8.370 nan 0.000 0.476 103 L N 0.349 121.590 121.223 0.029 0.000 2.027 103 L HA -0.106 4.240 4.340 0.010 0.000 0.206 103 L C 2.629 179.511 176.870 0.020 0.000 1.074 103 L CA 1.018 55.882 54.840 0.039 0.000 0.745 103 L CB -0.273 41.831 42.059 0.076 0.000 0.898 103 L HN -0.044 nan 8.230 nan 0.000 0.433 104 R N 0.255 120.777 120.500 0.037 0.000 2.081 104 R HA -0.179 4.167 4.340 0.010 0.000 0.235 104 R C 2.547 178.869 176.300 0.036 0.000 1.131 104 R CA 1.832 57.966 56.100 0.057 0.000 0.960 104 R CB -0.209 30.182 30.300 0.151 0.000 0.856 104 R HN 0.446 nan 8.270 nan 0.000 0.436 105 S N -0.065 115.658 115.700 0.038 0.000 2.423 105 S HA -0.034 4.442 4.470 0.010 0.000 0.231 105 S C 1.291 175.890 174.600 -0.001 0.000 1.014 105 S CA 0.926 59.139 58.200 0.023 0.000 0.965 105 S CB -0.162 63.055 63.200 0.028 0.000 0.785 105 S HN 0.396 nan 8.310 nan 0.000 0.495 106 N N 1.336 120.029 118.700 -0.013 0.000 2.322 106 N HA 0.109 4.855 4.740 0.010 0.000 0.194 106 N C -0.503 174.973 175.510 -0.058 0.000 1.126 106 N CA 0.116 53.141 53.050 -0.042 0.000 0.845 106 N CB 0.134 38.585 38.487 -0.061 0.000 0.976 106 N HN 0.266 nan 8.380 nan 0.000 0.475 107 K N 0.267 120.646 120.400 -0.036 0.000 3.129 107 K HA -0.168 4.158 4.320 0.010 0.000 0.273 107 K C -0.312 176.255 176.600 -0.055 0.000 1.123 107 K CA 0.571 56.836 56.287 -0.037 0.000 0.800 107 K CB -2.095 30.381 32.500 -0.040 0.000 1.238 107 K HN 0.366 nan 8.250 nan 0.000 0.492 108 I N 1.819 122.356 120.570 -0.055 0.000 2.353 108 I HA 0.108 4.284 4.170 0.010 0.000 0.293 108 I C 1.003 177.118 176.117 -0.002 0.000 0.992 108 I CA -0.723 60.544 61.300 -0.056 0.000 1.268 108 I CB 0.930 38.888 38.000 -0.071 0.000 1.387 108 I HN -0.194 nan 8.210 nan 0.000 0.478 109 K N 6.572 126.977 120.400 0.009 0.000 2.295 109 K HA 0.485 4.811 4.320 0.010 0.000 0.270 109 K C -0.535 176.090 176.600 0.042 0.000 1.011 109 K CA -0.099 56.202 56.287 0.024 0.000 0.953 109 K CB 1.079 33.600 32.500 0.035 0.000 0.956 109 K HN 0.483 nan 8.250 nan 0.000 0.477 110 I N 1.204 121.780 120.570 0.010 0.000 2.478 110 I HA 0.362 4.538 4.170 0.010 0.000 0.287 110 I C -0.623 175.499 176.117 0.009 0.000 1.042 110 I CA -0.659 60.616 61.300 -0.041 0.000 1.067 110 I CB 2.066 39.872 38.000 -0.324 0.000 1.233 110 I HN 0.565 nan 8.210 nan 0.000 0.431 111 A N 5.817 128.743 122.820 0.177 0.000 2.498 111 A HA 0.839 5.165 4.320 0.010 0.000 0.298 111 A C -1.646 176.219 177.584 0.469 0.000 1.075 111 A CA -0.554 51.667 52.037 0.305 0.000 0.714 111 A CB 1.788 20.906 19.000 0.196 0.000 1.299 111 A HN 0.576 nan 8.150 nan 0.000 0.407 112 L N 1.460 122.942 121.223 0.432 0.000 2.289 112 L HA 0.709 5.055 4.340 0.010 0.000 0.285 112 L C 0.409 177.324 176.870 0.075 0.000 1.049 112 L CA 0.345 55.349 54.840 0.274 0.000 0.804 112 L CB 1.528 43.600 42.059 0.021 0.000 1.195 112 L HN 0.917 nan 8.230 nan 0.000 0.428 113 A N 3.464 126.278 122.820 -0.009 0.000 3.248 113 A HA 0.558 4.884 4.320 0.010 0.000 0.315 113 A C -0.285 177.133 177.584 -0.276 0.000 0.974 113 A CA -0.290 51.569 52.037 -0.297 0.000 0.939 113 A CB 0.206 18.755 19.000 -0.751 0.000 1.061 113 A HN 0.579 nan 8.150 nan 0.000 0.481 114 S N -0.013 115.611 115.700 -0.126 0.000 2.549 114 S HA 0.616 5.092 4.470 0.010 0.000 0.297 114 S C 1.173 175.738 174.600 -0.058 0.000 1.115 114 S CA 0.212 58.375 58.200 -0.062 0.000 1.059 114 S CB 1.502 64.690 63.200 -0.020 0.000 1.046 114 S HN 1.170 nan 8.310 nan 0.000 0.506 115 A N 2.882 125.688 122.820 -0.024 0.000 2.167 115 A HA 0.212 4.538 4.320 0.010 0.000 0.214 115 A C 1.237 178.825 177.584 0.007 0.000 1.151 115 A CA 0.460 52.491 52.037 -0.010 0.000 0.735 115 A CB -0.539 18.465 19.000 0.006 0.000 0.802 115 A HN 0.770 nan 8.150 nan 0.000 0.467 116 S N 0.097 115.809 115.700 0.020 0.000 2.498 116 S HA 0.137 4.613 4.470 0.010 0.000 0.281 116 S C 0.906 175.525 174.600 0.032 0.000 1.265 116 S CA -0.300 57.928 58.200 0.046 0.000 1.071 116 S CB 0.262 63.505 63.200 0.071 0.000 0.894 116 S HN 0.465 nan 8.310 nan 0.000 0.491 117 K N 3.618 124.040 120.400 0.037 0.000 2.504 117 K HA 0.062 4.388 4.320 0.010 0.000 0.195 117 K C 0.501 177.123 176.600 0.037 0.000 1.036 117 K CA 0.434 56.736 56.287 0.026 0.000 0.984 117 K CB -0.002 32.509 32.500 0.018 0.000 0.788 117 K HN 0.555 nan 8.250 nan 0.000 0.488 118 N N 0.161 118.905 118.700 0.073 0.000 2.275 118 N HA 0.027 4.773 4.740 0.010 0.000 0.236 118 N C 1.204 176.772 175.510 0.096 0.000 1.154 118 N CA 0.059 53.165 53.050 0.093 0.000 0.866 118 N CB 1.159 39.727 38.487 0.135 0.000 1.093 118 N HN 0.182 nan 8.380 nan 0.000 0.515 119 G N 2.872 111.692 108.800 0.034 0.000 2.514 119 G HA2 -0.208 3.758 3.960 0.010 0.000 0.217 119 G HA3 -0.208 3.758 3.960 0.010 0.000 0.217 119 G C -0.745 174.112 174.900 -0.073 0.000 1.198 119 G CA 0.835 45.917 45.100 -0.031 0.000 0.780 119 G HN 0.274 nan 8.290 nan 0.000 0.565 120 P HA -0.112 nan 4.420 nan 0.000 0.215 120 P C 1.632 178.912 177.300 -0.033 0.000 1.153 120 P CA 0.773 63.833 63.100 -0.066 0.000 0.853 120 P CB -0.157 31.530 31.700 -0.022 0.000 0.788 121 F N 0.116 120.003 119.950 -0.105 0.000 2.134 121 F HA -0.157 4.375 4.527 0.008 0.000 0.299 121 F C 1.963 177.686 175.800 -0.129 0.000 1.097 121 F CA 1.451 59.386 58.000 -0.108 0.000 1.264 121 F CB -0.904 38.034 39.000 -0.104 0.000 1.001 121 F HN -0.261 nan 8.300 nan 0.000 0.479 122 L N -0.143 121.015 121.223 -0.108 0.000 2.046 122 L HA -0.234 4.112 4.340 0.010 0.000 0.208 122 L C 2.499 179.206 176.870 -0.273 0.000 1.077 122 L CA 1.137 55.842 54.840 -0.226 0.000 0.747 122 L CB -0.775 41.235 42.059 -0.080 0.000 0.896 122 L HN 0.222 nan 8.230 nan 0.000 0.432 123 L N -0.534 120.542 121.223 -0.244 0.000 2.079 123 L HA -0.246 4.100 4.340 0.010 0.000 0.210 123 L C 2.528 179.270 176.870 -0.213 0.000 1.081 123 L CA 1.317 56.005 54.840 -0.253 0.000 0.752 123 L CB -0.455 41.380 42.059 -0.373 0.000 0.896 123 L HN 0.326 nan 8.230 nan 0.000 0.433 124 E N -0.320 119.727 120.200 -0.255 0.000 2.051 124 E HA -0.191 4.165 4.350 0.010 0.000 0.192 124 E C 2.379 178.803 176.600 -0.292 0.000 0.991 124 E CA 0.754 57.007 56.400 -0.244 0.000 0.799 124 E CB 0.169 29.724 29.700 -0.242 0.000 0.748 124 E HN 0.229 nan 8.360 nan 0.000 0.449 125 R N -0.141 120.079 120.500 -0.466 0.000 2.120 125 R HA -0.060 4.286 4.340 0.010 0.000 0.234 125 R C 1.933 178.097 176.300 -0.227 0.000 1.123 125 R CA 1.072 56.925 56.100 -0.413 0.000 0.975 125 R CB -0.301 29.644 30.300 -0.592 0.000 0.866 125 R HN 0.348 nan 8.270 nan 0.000 0.446 126 M N 0.020 119.509 119.600 -0.185 0.000 2.561 126 M HA 0.033 4.519 4.480 0.010 0.000 0.238 126 M C 0.001 176.280 176.300 -0.035 0.000 1.131 126 M CA 0.021 55.268 55.300 -0.089 0.000 1.046 126 M CB -0.107 32.451 32.600 -0.070 0.000 1.532 126 M HN 0.032 nan 8.290 nan 0.000 0.497 127 N N 0.597 119.265 118.700 -0.053 0.000 2.776 127 N HA -0.171 4.575 4.740 0.010 0.000 0.249 127 N C -0.205 175.351 175.510 0.076 0.000 1.111 127 N CA 0.559 53.605 53.050 -0.007 0.000 0.711 127 N CB -1.313 37.181 38.487 0.011 0.000 1.065 127 N HN 0.464 nan 8.380 nan 0.000 0.556 128 L N -1.562 119.710 121.223 0.082 0.000 2.693 128 L HA 0.177 4.523 4.340 0.010 0.000 0.235 128 L C 1.691 178.721 176.870 0.266 0.000 1.127 128 L CA 0.371 55.368 54.840 0.262 0.000 0.914 128 L CB 0.004 42.192 42.059 0.214 0.000 1.193 128 L HN 0.128 nan 8.230 nan 0.000 0.502 129 T N 0.471 115.065 114.554 0.066 0.000 2.759 129 T HA -0.162 4.194 4.350 0.010 0.000 0.269 129 T C 1.892 176.637 174.700 0.074 0.000 1.042 129 T CA 1.726 63.850 62.100 0.040 0.000 1.140 129 T CB -0.263 68.582 68.868 -0.039 0.000 0.864 129 T HN 0.558 nan 8.240 nan 0.000 0.455 130 G N -0.583 108.177 108.800 -0.066 0.000 2.509 130 G HA2 -0.122 3.844 3.960 0.010 0.000 0.218 130 G HA3 -0.122 3.844 3.960 0.010 0.000 0.218 130 G C 0.994 175.746 174.900 -0.248 0.000 1.124 130 G CA 0.168 45.148 45.100 -0.200 0.000 0.776 130 G HN 0.555 nan 8.290 nan 0.000 0.547 131 Y N -1.007 119.332 120.300 0.065 0.000 2.517 131 Y HA 0.337 4.893 4.550 0.009 0.000 0.281 131 Y C 0.465 176.273 175.900 -0.153 0.000 1.125 131 Y CA -0.608 57.458 58.100 -0.056 0.000 1.283 131 Y CB 0.159 38.536 38.460 -0.139 0.000 1.042 131 Y HN -0.007 nan 8.280 nan 0.000 0.547 132 F N 1.190 121.171 119.950 0.051 0.000 2.411 132 F HA 0.138 4.670 4.527 0.008 0.000 0.350 132 F C 1.031 176.843 175.800 0.021 0.000 1.114 132 F CA -0.797 57.218 58.000 0.025 0.000 1.135 132 F CB 0.769 39.767 39.000 -0.003 0.000 1.120 132 F HN 0.045 nan 8.300 nan 0.000 0.495 133 D N 2.133 122.605 120.400 0.120 0.000 2.249 133 D HA 0.192 4.838 4.640 0.010 0.000 0.205 133 D C 0.440 176.809 176.300 0.115 0.000 0.962 133 D CA 0.701 54.756 54.000 0.092 0.000 0.860 133 D CB 0.490 41.324 40.800 0.055 0.000 0.955 133 D HN 0.448 nan 8.370 nan 0.000 0.505 134 A N 0.118 123.038 122.820 0.167 0.000 2.612 134 A HA 0.636 4.962 4.320 0.010 0.000 0.293 134 A C -1.559 176.128 177.584 0.171 0.000 1.075 134 A CA -0.594 51.527 52.037 0.139 0.000 0.680 134 A CB 1.306 20.371 19.000 0.108 0.000 1.279 134 A HN 0.007 nan 8.150 nan 0.000 0.411 135 I N 1.453 122.078 120.570 0.092 0.000 2.439 135 I HA 0.515 4.691 4.170 0.010 0.000 0.285 135 I C 0.568 176.701 176.117 0.026 0.000 1.021 135 I CA -0.587 60.741 61.300 0.047 0.000 1.091 135 I CB 1.909 39.898 38.000 -0.019 0.000 1.242 135 I HN 0.825 nan 8.210 nan 0.000 0.439 136 A N 4.476 127.303 122.820 0.012 0.000 2.454 136 A HA 0.162 4.488 4.320 0.010 0.000 0.260 136 A C -0.212 177.356 177.584 -0.027 0.000 1.106 136 A CA -0.129 51.901 52.037 -0.013 0.000 0.780 136 A CB 0.101 19.070 19.000 -0.051 0.000 1.044 136 A HN 0.684 nan 8.150 nan 0.000 0.498 137 D N 4.054 124.445 120.400 -0.015 0.000 2.336 137 D HA 0.248 4.894 4.640 0.010 0.000 0.249 137 D C -1.416 174.872 176.300 -0.020 0.000 1.213 137 D CA -1.986 52.005 54.000 -0.015 0.000 0.870 137 D CB 1.190 41.988 40.800 -0.004 0.000 1.076 137 D HN 0.224 nan 8.370 nan 0.000 0.483 138 P HA -0.071 nan 4.420 nan 0.000 0.225 138 P C 0.719 178.013 177.300 -0.011 0.000 1.148 138 P CA 0.522 63.608 63.100 -0.024 0.000 0.779 138 P CB 0.191 31.878 31.700 -0.021 0.000 0.780 139 A N 0.253 123.070 122.820 -0.006 0.000 2.208 139 A HA -0.063 4.263 4.320 0.010 0.000 0.209 139 A C 2.126 179.711 177.584 0.002 0.000 1.161 139 A CA 0.777 52.814 52.037 -0.000 0.000 0.782 139 A CB -0.704 18.296 19.000 0.001 0.000 0.816 139 A HN 0.145 nan 8.150 nan 0.000 0.477 140 E N 0.547 120.748 120.200 0.001 0.000 2.447 140 E HA 0.053 4.409 4.350 0.010 0.000 0.204 140 E C 0.016 176.620 176.600 0.007 0.000 0.977 140 E CA 0.460 56.864 56.400 0.006 0.000 0.950 140 E CB 0.057 29.761 29.700 0.007 0.000 0.975 140 E HN 0.307 nan 8.360 nan 0.000 0.496 141 V N 0.745 120.660 119.914 0.002 0.000 2.583 141 V HA 0.429 4.555 4.120 0.010 0.000 0.287 141 V C 1.537 177.636 176.094 0.010 0.000 1.051 141 V CA 0.175 62.477 62.300 0.004 0.000 1.010 141 V CB 0.988 32.807 31.823 -0.006 0.000 0.988 141 V HN 0.144 nan 8.190 nan 0.000 0.478 142 A N 2.911 125.739 122.820 0.015 0.000 2.014 142 A HA 0.552 4.878 4.320 0.010 0.000 0.218 142 A C 1.233 178.827 177.584 0.016 0.000 1.163 142 A CA 1.211 53.258 52.037 0.016 0.000 0.652 142 A CB -0.196 18.815 19.000 0.019 0.000 0.808 142 A HN 1.615 nan 8.150 nan 0.000 0.449 143 A N -0.182 122.648 122.820 0.017 0.000 2.422 143 A HA 0.606 4.932 4.320 0.010 0.000 0.302 143 A C 0.161 177.757 177.584 0.021 0.000 1.041 143 A CA 0.076 52.125 52.037 0.020 0.000 0.708 143 A CB 0.847 19.861 19.000 0.024 0.000 1.257 143 A HN 0.779 nan 8.150 nan 0.000 0.414 144 S N 1.756 117.469 115.700 0.021 0.000 2.624 144 S HA 0.427 4.903 4.470 0.010 0.000 0.263 144 S C 0.034 174.657 174.600 0.039 0.000 1.287 144 S CA -0.499 57.714 58.200 0.022 0.000 0.990 144 S CB 0.219 63.431 63.200 0.019 0.000 0.950 144 S HN 0.635 nan 8.310 nan 0.000 0.561 145 K N 1.925 122.356 120.400 0.053 0.000 2.524 145 K HA 0.097 4.423 4.320 0.010 0.000 0.279 145 K C -1.508 175.129 176.600 0.061 0.000 0.993 145 K CA -0.815 55.523 56.287 0.086 0.000 1.030 145 K CB 0.019 32.590 32.500 0.118 0.000 0.891 145 K HN 0.542 nan 8.250 nan 0.000 0.488 146 P HA -0.004 nan 4.420 nan 0.000 0.245 146 P C -0.359 176.982 177.300 0.069 0.000 1.212 146 P CA 0.141 63.281 63.100 0.066 0.000 0.774 146 P CB 0.269 31.994 31.700 0.041 0.000 0.999 147 A N 2.773 125.631 122.820 0.064 0.000 2.498 147 A HA 0.219 4.545 4.320 0.010 0.000 0.239 147 A C -1.078 176.564 177.584 0.097 0.000 1.068 147 A CA -0.841 51.233 52.037 0.061 0.000 0.766 147 A CB -0.269 18.759 19.000 0.046 0.000 1.003 147 A HN 0.072 nan 8.150 nan 0.000 0.497 148 P HA -0.029 nan 4.420 nan 0.000 0.245 148 P C 0.096 177.474 177.300 0.131 0.000 1.212 148 P CA 0.573 63.756 63.100 0.139 0.000 0.774 148 P CB 0.129 31.876 31.700 0.079 0.000 0.999 149 D N 0.664 121.107 120.400 0.072 0.000 2.157 149 D HA -0.209 4.437 4.640 0.010 0.000 0.191 149 D C 1.885 178.188 176.300 0.005 0.000 1.004 149 D CA 1.093 55.113 54.000 0.033 0.000 0.854 149 D CB -0.985 39.829 40.800 0.023 0.000 0.936 149 D HN 0.221 nan 8.370 nan 0.000 0.446 150 I N -0.837 119.717 120.570 -0.027 0.000 2.394 150 I HA -0.227 3.949 4.170 0.010 0.000 0.251 150 I C 1.589 177.574 176.117 -0.219 0.000 1.136 150 I CA 0.952 62.163 61.300 -0.148 0.000 1.425 150 I CB 0.028 37.881 38.000 -0.246 0.000 1.079 150 I HN -0.094 nan 8.210 nan 0.000 0.425 151 F N 0.673 120.614 119.950 -0.014 0.000 2.206 151 F HA -0.093 4.442 4.527 0.014 0.000 0.298 151 F C 2.219 177.976 175.800 -0.072 0.000 1.090 151 F CA 1.169 59.154 58.000 -0.024 0.000 1.323 151 F CB -0.305 38.684 39.000 -0.019 0.000 1.028 151 F HN -0.033 nan 8.300 nan 0.000 0.492 152 I N -0.048 120.549 120.570 0.044 0.000 2.179 152 I HA -0.326 3.850 4.170 0.010 0.000 0.242 152 I C 2.677 178.627 176.117 -0.279 0.000 1.088 152 I CA 1.263 62.453 61.300 -0.183 0.000 1.357 152 I CB -0.796 37.101 38.000 -0.172 0.000 1.051 152 I HN 0.103 nan 8.210 nan 0.000 0.409 153 A N 0.775 123.531 122.820 -0.108 0.000 1.902 153 A HA -0.173 4.153 4.320 0.010 0.000 0.217 153 A C 2.545 180.133 177.584 0.006 0.000 1.181 153 A CA 1.940 53.959 52.037 -0.030 0.000 0.623 153 A CB -0.827 18.167 19.000 -0.010 0.000 0.818 153 A HN 0.446 nan 8.150 nan 0.000 0.443 154 A N -0.175 122.640 122.820 -0.009 0.000 1.902 154 A HA 0.179 4.505 4.320 0.010 0.000 0.217 154 A C 2.525 180.156 177.584 0.078 0.000 1.181 154 A CA 2.102 54.162 52.037 0.039 0.000 0.623 154 A CB -1.060 17.957 19.000 0.028 0.000 0.818 154 A HN 1.037 nan 8.150 nan 0.000 0.443 155 A N -0.613 122.243 122.820 0.060 0.000 1.858 155 A HA -0.210 4.116 4.320 0.010 0.000 0.216 155 A C 1.955 179.634 177.584 0.157 0.000 1.190 155 A CA 1.739 53.828 52.037 0.087 0.000 0.617 155 A CB -1.158 17.872 19.000 0.049 0.000 0.827 155 A HN 0.754 nan 8.150 nan 0.000 0.443 156 H N -0.818 118.291 119.070 0.066 0.000 2.352 156 H HA -0.055 4.504 4.556 0.005 0.000 0.299 156 H C 2.423 177.779 175.328 0.046 0.000 1.097 156 H CA 0.659 56.738 56.048 0.051 0.000 1.311 156 H CB -0.012 29.777 29.762 0.046 0.000 1.377 156 H HN 0.568 nan 8.280 nan 0.000 0.504 157 A N 0.959 123.884 122.820 0.174 0.000 2.070 157 A HA -0.111 4.215 4.320 0.010 0.000 0.220 157 A C 2.160 179.801 177.584 0.094 0.000 1.159 157 A CA 1.605 53.709 52.037 0.112 0.000 0.656 157 A CB -0.451 18.604 19.000 0.091 0.000 0.800 157 A HN 0.352 nan 8.150 nan 0.000 0.453 158 V N -4.681 115.294 119.914 0.102 0.000 3.376 158 V HA 0.589 4.715 4.120 0.010 0.000 0.313 158 V C 1.056 177.194 176.094 0.072 0.000 1.393 158 V CA 0.427 62.775 62.300 0.081 0.000 1.125 158 V CB -0.771 31.100 31.823 0.080 0.000 1.037 158 V HN 1.408 nan 8.190 nan 0.000 0.440 159 G N 0.516 109.366 108.800 0.083 0.000 2.137 159 G HA2 -0.137 3.829 3.960 0.010 0.000 0.237 159 G HA3 -0.137 3.829 3.960 0.010 0.000 0.237 159 G C 0.057 175.002 174.900 0.074 0.000 1.002 159 G CA 0.574 45.712 45.100 0.063 0.000 0.702 159 G HN 1.904 nan 8.290 nan 0.000 0.515 160 V N -3.112 116.871 119.914 0.116 0.000 3.001 160 V HA 0.983 5.109 4.120 0.010 0.000 0.314 160 V C 0.425 176.634 176.094 0.192 0.000 1.099 160 V CA -0.545 61.827 62.300 0.119 0.000 0.989 160 V CB 1.804 33.682 31.823 0.093 0.000 1.040 160 V HN 1.786 nan 8.190 nan 0.000 0.434 161 A N 3.464 126.384 122.820 0.166 0.000 2.371 161 A HA 0.701 5.027 4.320 0.010 0.000 0.257 161 A C -1.405 176.267 177.584 0.147 0.000 1.089 161 A CA -1.289 50.864 52.037 0.193 0.000 0.794 161 A CB 0.216 19.305 19.000 0.150 0.000 1.029 161 A HN 0.818 nan 8.150 nan 0.000 0.488 162 P HA -0.193 nan 4.420 nan 0.000 0.217 162 P C 1.581 178.951 177.300 0.117 0.000 1.148 162 P CA 2.061 65.210 63.100 0.082 0.000 0.828 162 P CB -0.022 31.700 31.700 0.038 0.000 0.783 163 S N -0.659 115.117 115.700 0.126 0.000 2.469 163 S HA -0.150 4.326 4.470 0.010 0.000 0.238 163 S C 1.467 176.244 174.600 0.294 0.000 0.998 163 S CA 0.976 59.272 58.200 0.159 0.000 0.957 163 S CB -1.033 62.235 63.200 0.114 0.000 0.764 163 S HN 0.313 nan 8.310 nan 0.000 0.514 164 E N 0.894 121.244 120.200 0.250 0.000 2.465 164 E HA 0.234 4.590 4.350 0.010 0.000 0.191 164 E C -0.352 176.330 176.600 0.137 0.000 1.053 164 E CA -0.171 56.379 56.400 0.250 0.000 0.869 164 E CB 0.440 30.219 29.700 0.131 0.000 0.977 164 E HN 0.406 nan 8.360 nan 0.000 0.483 165 S N 0.386 116.200 115.700 0.191 0.000 2.568 165 S HA 0.509 4.985 4.470 0.010 0.000 0.293 165 S C -0.293 174.347 174.600 0.066 0.000 1.089 165 S CA -0.683 57.555 58.200 0.063 0.000 0.945 165 S CB 1.792 65.034 63.200 0.069 0.000 1.077 165 S HN 0.046 nan 8.310 nan 0.000 0.485 166 I N 1.572 122.056 120.570 -0.143 0.000 2.412 166 I HA 0.534 4.710 4.170 0.010 0.000 0.296 166 I C 0.593 176.577 176.117 -0.220 0.000 0.987 166 I CA -0.462 60.711 61.300 -0.212 0.000 1.180 166 I CB 1.641 39.333 38.000 -0.514 0.000 1.340 166 I HN 0.726 nan 8.210 nan 0.000 0.455 167 G N 6.798 115.470 108.800 -0.213 0.000 2.379 167 G HA2 0.696 4.662 3.960 0.010 0.000 0.327 167 G HA3 0.696 4.662 3.960 0.010 0.000 0.327 167 G C -0.921 173.830 174.900 -0.248 0.000 1.145 167 G CA -0.512 44.448 45.100 -0.233 0.000 0.905 167 G HN 0.425 nan 8.290 nan 0.000 0.466 168 L N 2.049 123.129 121.223 -0.238 0.000 2.313 168 L HA 0.624 4.970 4.340 0.010 0.000 0.283 168 L C -0.363 176.517 176.870 0.017 0.000 1.013 168 L CA -0.739 53.965 54.840 -0.226 0.000 0.816 168 L CB 1.832 43.517 42.059 -0.624 0.000 1.236 168 L HN 0.335 nan 8.230 nan 0.000 0.419 169 E N 1.945 122.207 120.200 0.103 0.000 2.390 169 E HA 0.159 4.515 4.350 0.010 0.000 0.277 169 E C -0.839 175.860 176.600 0.164 0.000 0.939 169 E CA -0.295 56.194 56.400 0.149 0.000 0.769 169 E CB 2.801 32.564 29.700 0.104 0.000 1.251 169 E HN 0.706 nan 8.360 nan 0.000 0.450 170 D N -0.699 119.794 120.400 0.156 0.000 2.407 170 D HA -0.008 4.638 4.640 0.010 0.000 0.208 170 D C 0.306 176.664 176.300 0.097 0.000 1.083 170 D CA -0.009 54.072 54.000 0.135 0.000 0.844 170 D CB 0.425 41.316 40.800 0.151 0.000 0.967 170 D HN 0.162 nan 8.370 nan 0.000 0.506 171 S N -0.622 115.133 115.700 0.092 0.000 2.532 171 S HA 0.218 4.694 4.470 0.010 0.000 0.301 171 S C 0.934 175.567 174.600 0.055 0.000 1.083 171 S CA -0.659 57.583 58.200 0.070 0.000 1.025 171 S CB 3.022 66.268 63.200 0.076 0.000 1.056 171 S HN -0.086 nan 8.310 nan 0.000 0.494 172 Q N 1.631 121.454 119.800 0.038 0.000 2.084 172 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 172 Q C 2.137 178.154 176.000 0.028 0.000 0.978 172 Q CA 2.113 57.931 55.803 0.025 0.000 0.844 172 Q CB -0.903 27.845 28.738 0.016 0.000 0.898 172 Q HN 0.976 nan 8.270 nan 0.000 0.426 173 A N 0.322 123.166 122.820 0.040 0.000 1.908 173 A HA -0.122 4.204 4.320 0.010 0.000 0.218 173 A C 2.334 179.963 177.584 0.076 0.000 1.181 173 A CA 1.873 53.940 52.037 0.050 0.000 0.627 173 A CB -1.223 17.808 19.000 0.053 0.000 0.818 173 A HN 0.555 nan 8.150 nan 0.000 0.445 174 G N 0.034 108.895 108.800 0.102 0.000 2.446 174 G HA2 -0.180 3.786 3.960 0.010 0.000 0.217 174 G HA3 -0.180 3.786 3.960 0.010 0.000 0.217 174 G C 1.415 176.328 174.900 0.022 0.000 1.168 174 G CA 1.120 46.316 45.100 0.161 0.000 0.771 174 G HN 0.366 nan 8.290 nan 0.000 0.551 175 I N 0.778 121.342 120.570 -0.010 0.000 2.226 175 I HA -0.173 4.003 4.170 0.010 0.000 0.245 175 I C 2.728 178.793 176.117 -0.086 0.000 1.100 175 I CA 1.442 62.698 61.300 -0.072 0.000 1.374 175 I CB -1.031 36.950 38.000 -0.032 0.000 1.057 175 I HN 0.237 nan 8.210 nan 0.000 0.413 176 Q N 1.278 121.057 119.800 -0.035 0.000 2.061 176 Q HA -0.138 4.208 4.340 0.010 0.000 0.204 176 Q C 2.271 178.251 176.000 -0.033 0.000 0.984 176 Q CA 2.412 58.199 55.803 -0.027 0.000 0.846 176 Q CB -0.370 28.369 28.738 0.001 0.000 0.902 176 Q HN 0.462 nan 8.270 nan 0.000 0.421 177 A N 0.128 122.948 122.820 -0.001 0.000 1.908 177 A HA -0.178 4.148 4.320 0.010 0.000 0.218 177 A C 2.151 179.671 177.584 -0.107 0.000 1.181 177 A CA 1.660 53.730 52.037 0.054 0.000 0.627 177 A CB -0.823 18.346 19.000 0.281 0.000 0.818 177 A HN 0.487 nan 8.150 nan 0.000 0.445 178 I N -0.588 119.729 120.570 -0.423 0.000 2.179 178 I HA -0.296 3.880 4.170 0.010 0.000 0.242 178 I C 2.496 178.464 176.117 -0.248 0.000 1.088 178 I CA 1.786 62.735 61.300 -0.585 0.000 1.357 178 I CB -0.348 37.236 38.000 -0.694 0.000 1.051 178 I HN 0.290 nan 8.210 nan 0.000 0.409 179 K N 0.620 120.918 120.400 -0.169 0.000 2.009 179 K HA -0.209 4.117 4.320 0.010 0.000 0.210 179 K C 1.594 178.156 176.600 -0.062 0.000 1.049 179 K CA 1.779 58.007 56.287 -0.098 0.000 0.929 179 K CB -0.231 32.226 32.500 -0.073 0.000 0.714 179 K HN 0.261 nan 8.250 nan 0.000 0.440 180 D N -0.037 120.336 120.400 -0.045 0.000 2.348 180 D HA -0.072 4.574 4.640 0.010 0.000 0.216 180 D C 1.847 178.146 176.300 -0.002 0.000 0.970 180 D CA 0.918 54.909 54.000 -0.015 0.000 0.889 180 D CB 0.064 40.865 40.800 0.002 0.000 0.912 180 D HN 0.216 nan 8.370 nan 0.000 0.524 181 S N -0.812 114.881 115.700 -0.011 0.000 2.436 181 S HA 0.121 4.597 4.470 0.010 0.000 0.228 181 S C 1.846 176.448 174.600 0.004 0.000 1.014 181 S CA 1.181 59.386 58.200 0.009 0.000 0.950 181 S CB 0.327 63.547 63.200 0.035 0.000 0.784 181 S HN 0.274 nan 8.310 nan 0.000 0.504 182 G N 0.607 109.399 108.800 -0.013 0.000 2.201 182 G HA2 -0.019 3.947 3.960 0.010 0.000 0.212 182 G HA3 -0.019 3.947 3.960 0.010 0.000 0.212 182 G C 0.284 175.188 174.900 0.006 0.000 0.994 182 G CA -0.004 45.096 45.100 -0.000 0.000 0.644 182 G HN 1.200 nan 8.290 nan 0.000 0.508 183 A N -0.212 122.602 122.820 -0.011 0.000 2.296 183 A HA 0.765 5.091 4.320 0.010 0.000 0.264 183 A C 0.218 177.784 177.584 -0.030 0.000 1.097 183 A CA 0.169 52.211 52.037 0.008 0.000 0.811 183 A CB 0.742 19.724 19.000 -0.030 0.000 1.072 183 A HN 1.414 nan 8.150 nan 0.000 0.495 184 L N 2.350 123.587 121.223 0.023 0.000 2.260 184 L HA 0.462 4.808 4.340 0.010 0.000 0.289 184 L C -2.159 174.662 176.870 -0.082 0.000 1.057 184 L CA -1.711 53.114 54.840 -0.026 0.000 0.811 184 L CB 1.141 43.223 42.059 0.038 0.000 1.184 184 L HN 0.407 nan 8.230 nan 0.000 0.429 185 P HA 0.295 nan 4.420 nan 0.000 0.285 185 P C -1.046 176.221 177.300 -0.054 0.000 1.259 185 P CA -0.056 62.973 63.100 -0.118 0.000 0.794 185 P CB 1.086 32.714 31.700 -0.119 0.000 0.940 186 I N 2.369 122.925 120.570 -0.024 0.000 2.439 186 I HA 0.382 4.558 4.170 0.010 0.000 0.283 186 I C 0.903 177.134 176.117 0.189 0.000 1.023 186 I CA -0.648 60.715 61.300 0.105 0.000 1.100 186 I CB 1.945 40.057 38.000 0.187 0.000 1.238 186 I HN 0.325 nan 8.210 nan 0.000 0.445 187 G N 4.417 113.305 108.800 0.147 0.000 2.476 187 G HA2 0.497 4.463 3.960 0.010 0.000 0.286 187 G HA3 0.497 4.463 3.960 0.010 0.000 0.286 187 G C -0.990 173.995 174.900 0.141 0.000 1.177 187 G CA -0.395 44.789 45.100 0.139 0.000 0.870 187 G HN 0.370 nan 8.290 nan 0.000 0.528 188 V N 1.308 121.298 119.914 0.126 0.000 2.444 188 V HA 0.860 4.986 4.120 0.010 0.000 0.294 188 V C 0.483 176.594 176.094 0.028 0.000 1.022 188 V CA 1.175 63.481 62.300 0.011 0.000 0.850 188 V CB 0.864 32.691 31.823 0.007 0.000 0.992 188 V HN 1.968 nan 8.190 nan 0.000 0.426 189 G N 6.592 115.380 108.800 -0.019 0.000 2.233 189 G HA2 0.092 4.058 3.960 0.010 0.000 0.162 189 G HA3 0.092 4.058 3.960 0.010 0.000 0.162 189 G C -0.878 174.006 174.900 -0.027 0.000 1.327 189 G CA -0.531 44.565 45.100 -0.007 0.000 1.187 189 G HN 0.801 nan 8.290 nan 0.000 0.479 190 R N 0.933 121.425 120.500 -0.014 0.000 2.750 190 R HA 0.535 4.881 4.340 0.010 0.000 0.281 190 R C -1.613 174.680 176.300 -0.012 0.000 0.972 190 R CA -1.694 54.394 56.100 -0.020 0.000 0.912 190 R CB 2.767 33.056 30.300 -0.019 0.000 1.187 190 R HN 0.290 nan 8.270 nan 0.000 0.464 191 P HA -0.121 nan 4.420 nan 0.000 0.220 191 P C 0.149 177.444 177.300 -0.008 0.000 1.148 191 P CA 1.233 64.326 63.100 -0.011 0.000 0.803 191 P CB 0.432 32.124 31.700 -0.013 0.000 0.782 192 E N 0.040 120.234 120.200 -0.010 0.000 2.171 192 E HA -0.173 4.183 4.350 0.010 0.000 0.197 192 E C 1.621 178.218 176.600 -0.005 0.000 0.997 192 E CA 1.450 57.845 56.400 -0.008 0.000 0.810 192 E CB -0.508 29.186 29.700 -0.010 0.000 0.738 192 E HN 0.355 nan 8.360 nan 0.000 0.467 193 D N -0.906 119.493 120.400 -0.002 0.000 2.323 193 D HA 0.063 4.709 4.640 0.010 0.000 0.218 193 D C 1.742 178.046 176.300 0.006 0.000 0.973 193 D CA 0.577 54.578 54.000 0.003 0.000 0.890 193 D CB 0.217 41.021 40.800 0.007 0.000 1.011 193 D HN 0.177 nan 8.370 nan 0.000 0.499 194 L N -0.345 120.882 121.223 0.006 0.000 2.515 194 L HA 0.343 4.689 4.340 0.010 0.000 0.223 194 L C 0.940 177.811 176.870 0.001 0.000 1.079 194 L CA 0.147 54.992 54.840 0.009 0.000 0.857 194 L CB 0.356 42.424 42.059 0.015 0.000 1.050 194 L HN 0.029 nan 8.230 nan 0.000 0.476 195 G N 0.338 109.136 108.800 -0.002 0.000 2.484 195 G HA2 -0.169 3.797 3.960 0.010 0.000 0.685 195 G HA3 -0.169 3.797 3.960 0.010 0.000 0.685 195 G C -0.779 174.116 174.900 -0.008 0.000 1.294 195 G CA -0.409 44.687 45.100 -0.006 0.000 0.879 195 G HN 0.019 nan 8.290 nan 0.000 0.646 196 D N -0.482 119.913 120.400 -0.010 0.000 2.363 196 D HA 0.168 4.814 4.640 0.010 0.000 0.214 196 D C 1.385 177.678 176.300 -0.012 0.000 1.093 196 D CA 0.902 54.896 54.000 -0.010 0.000 0.837 196 D CB 0.314 41.108 40.800 -0.010 0.000 0.948 196 D HN 0.454 nan 8.370 nan 0.000 0.507 197 D N 0.298 120.689 120.400 -0.014 0.000 2.479 197 D HA 0.038 4.684 4.640 0.010 0.000 0.218 197 D C 0.662 176.949 176.300 -0.022 0.000 1.177 197 D CA -0.306 53.682 54.000 -0.019 0.000 0.830 197 D CB 0.099 40.886 40.800 -0.022 0.000 1.014 197 D HN 0.201 nan 8.370 nan 0.000 0.503 198 I N -2.126 118.435 120.570 -0.016 0.000 3.002 198 I HA 0.543 4.719 4.170 0.010 0.000 0.310 198 I C -0.532 175.587 176.117 0.004 0.000 1.087 198 I CA -1.386 59.906 61.300 -0.014 0.000 1.017 198 I CB 1.545 39.534 38.000 -0.018 0.000 1.226 198 I HN -0.349 nan 8.210 nan 0.000 0.443 199 V N 4.442 124.366 119.914 0.015 0.000 2.572 199 V HA 0.296 4.422 4.120 0.010 0.000 0.291 199 V C 0.427 176.572 176.094 0.085 0.000 1.039 199 V CA 0.153 62.489 62.300 0.059 0.000 1.055 199 V CB 0.606 32.471 31.823 0.069 0.000 0.969 199 V HN 0.496 nan 8.190 nan 0.000 0.482 200 I N 5.257 125.871 120.570 0.073 0.000 2.582 200 I HA 0.563 4.739 4.170 0.010 0.000 0.292 200 I C -0.372 175.730 176.117 -0.025 0.000 1.066 200 I CA -0.942 60.380 61.300 0.035 0.000 1.053 200 I CB 2.266 40.265 38.000 -0.001 0.000 1.241 200 I HN 0.490 nan 8.210 nan 0.000 0.421 201 V N 3.049 122.896 119.914 -0.111 0.000 2.769 201 V HA 0.566 4.692 4.120 0.010 0.000 0.312 201 V C -2.206 173.707 176.094 -0.301 0.000 1.058 201 V CA -1.503 60.609 62.300 -0.314 0.000 0.952 201 V CB 1.393 32.951 31.823 -0.442 0.000 1.019 201 V HN 0.572 nan 8.190 nan 0.000 0.445 202 P HA 0.077 nan 4.420 nan 0.000 0.222 202 P C -0.200 177.014 177.300 -0.142 0.000 1.153 202 P CA 1.189 64.153 63.100 -0.226 0.000 0.798 202 P CB -0.014 31.543 31.700 -0.237 0.000 0.796 203 D N -3.679 116.646 120.400 -0.124 0.000 2.643 203 D HA 0.134 4.780 4.640 0.010 0.000 0.283 203 D C 0.631 176.875 176.300 -0.093 0.000 1.242 203 D CA -0.553 53.412 54.000 -0.058 0.000 0.863 203 D CB -0.128 40.661 40.800 -0.017 0.000 1.382 203 D HN -0.257 nan 8.370 nan 0.000 0.444 204 T N -2.634 111.890 114.554 -0.050 0.000 3.072 204 T HA -0.078 4.278 4.350 0.010 0.000 0.266 204 T C 1.706 176.427 174.700 0.035 0.000 1.127 204 T CA 1.063 63.157 62.100 -0.011 0.000 1.107 204 T CB -0.671 68.384 68.868 0.312 0.000 0.910 204 T HN 0.482 nan 8.240 nan 0.000 0.513 205 S N 1.195 116.879 115.700 -0.028 0.000 2.469 205 S HA -0.169 4.307 4.470 0.010 0.000 0.238 205 S C 1.545 176.012 174.600 -0.221 0.000 0.998 205 S CA 0.852 58.985 58.200 -0.112 0.000 0.957 205 S CB -0.823 62.261 63.200 -0.193 0.000 0.764 205 S HN 0.747 nan 8.310 nan 0.000 0.514 206 H N -0.738 118.227 119.070 -0.174 0.000 2.551 206 H HA 0.263 4.825 4.556 0.010 0.000 0.266 206 H C -0.192 175.054 175.328 -0.137 0.000 0.977 206 H CA 0.343 56.230 56.048 -0.269 0.000 1.163 206 H CB -0.210 29.281 29.762 -0.452 0.000 1.381 206 H HN 0.532 nan 8.280 nan 0.000 0.581 207 Y N 2.483 122.835 120.300 0.087 0.000 2.570 207 Y HA 0.059 4.616 4.550 0.011 0.000 0.336 207 Y C 0.617 176.601 175.900 0.140 0.000 1.284 207 Y CA -0.795 57.394 58.100 0.148 0.000 1.761 207 Y CB -0.206 38.339 38.460 0.141 0.000 1.724 207 Y HN 0.114 nan 8.280 nan 0.000 0.455 208 T N -1.774 112.973 114.554 0.321 0.000 2.945 208 T HA 0.181 4.537 4.350 0.010 0.000 0.286 208 T C 0.753 175.603 174.700 0.249 0.000 1.025 208 T CA -0.993 61.245 62.100 0.229 0.000 1.039 208 T CB 1.804 70.775 68.868 0.171 0.000 1.068 208 T HN 0.414 nan 8.240 nan 0.000 0.497 209 L N 0.988 122.323 121.223 0.186 0.000 2.042 209 L HA 0.003 4.349 4.340 0.010 0.000 0.210 209 L C 2.593 179.582 176.870 0.198 0.000 1.076 209 L CA 2.120 57.073 54.840 0.189 0.000 0.749 209 L CB -1.010 41.128 42.059 0.132 0.000 0.893 209 L HN 1.003 nan 8.230 nan 0.000 0.432 210 E N -1.354 118.952 120.200 0.176 0.000 2.058 210 E HA -0.309 4.047 4.350 0.010 0.000 0.194 210 E C 2.164 178.896 176.600 0.220 0.000 0.997 210 E CA 1.638 58.139 56.400 0.169 0.000 0.801 210 E CB -0.373 29.415 29.700 0.146 0.000 0.746 210 E HN 0.514 nan 8.360 nan 0.000 0.450 211 F N 1.352 121.373 119.950 0.119 0.000 2.113 211 F HA -0.133 4.400 4.527 0.010 0.000 0.297 211 F C 1.946 177.828 175.800 0.137 0.000 1.103 211 F CA 1.253 59.328 58.000 0.125 0.000 1.248 211 F CB -0.243 38.839 39.000 0.136 0.000 0.999 211 F HN 0.010 nan 8.300 nan 0.000 0.475 212 L N 0.041 121.336 121.223 0.120 0.000 2.079 212 L HA -0.268 4.078 4.340 0.010 0.000 0.210 212 L C 2.411 179.347 176.870 0.110 0.000 1.081 212 L CA 1.740 56.566 54.840 -0.025 0.000 0.752 212 L CB -0.961 41.062 42.059 -0.059 0.000 0.896 212 L HN 0.169 nan 8.230 nan 0.000 0.433 213 K N 0.168 120.720 120.400 0.253 0.000 2.057 213 K HA -0.160 4.166 4.320 0.010 0.000 0.206 213 K C 1.996 178.706 176.600 0.183 0.000 1.050 213 K CA 1.245 57.712 56.287 0.300 0.000 0.935 213 K CB -0.044 32.559 32.500 0.172 0.000 0.715 213 K HN 0.368 nan 8.250 nan 0.000 0.439 214 E N 0.425 120.660 120.200 0.057 0.000 2.077 214 E HA -0.166 4.190 4.350 0.010 0.000 0.193 214 E C 2.021 178.579 176.600 -0.070 0.000 0.989 214 E CA 1.204 57.601 56.400 -0.005 0.000 0.800 214 E CB -0.002 29.684 29.700 -0.024 0.000 0.746 214 E HN 0.017 nan 8.360 nan 0.000 0.452 215 V N 1.021 120.804 119.914 -0.218 0.000 2.358 215 V HA -0.235 3.891 4.120 0.010 0.000 0.246 215 V C 1.938 178.014 176.094 -0.031 0.000 1.047 215 V CA 1.487 63.653 62.300 -0.223 0.000 1.035 215 V CB -0.610 30.971 31.823 -0.403 0.000 0.658 215 V HN 0.537 nan 8.190 nan 0.000 0.452 216 W N 0.404 121.645 121.300 -0.097 0.000 2.335 216 W HA -0.199 4.467 4.660 0.010 0.000 0.311 216 W C 2.146 178.666 176.519 0.002 0.000 1.213 216 W CA 1.803 59.147 57.345 -0.002 0.000 1.274 216 W CB -0.250 29.321 29.460 0.185 0.000 1.148 216 W HN 0.241 nan 8.180 nan 0.000 0.498 217 L N 0.362 121.689 121.223 0.173 0.000 2.056 217 L HA -0.252 4.094 4.340 0.010 0.000 0.207 217 L C 2.668 179.513 176.870 -0.041 0.000 1.078 217 L CA 1.447 56.325 54.840 0.062 0.000 0.749 217 L CB -0.957 41.161 42.059 0.099 0.000 0.901 217 L HN 0.005 nan 8.230 nan 0.000 0.433 218 Q N -0.264 119.508 119.800 -0.046 0.000 2.170 218 Q HA -0.200 4.146 4.340 0.010 0.000 0.203 218 Q C 1.933 177.867 176.000 -0.109 0.000 0.976 218 Q CA 1.217 56.980 55.803 -0.067 0.000 0.858 218 Q CB 0.076 28.777 28.738 -0.061 0.000 0.907 218 Q HN 0.158 nan 8.270 nan 0.000 0.433 219 K N 0.262 120.561 120.400 -0.168 0.000 2.365 219 K HA -0.005 4.321 4.320 0.010 0.000 0.197 219 K C 0.356 176.799 176.600 -0.261 0.000 1.042 219 K CA 0.661 56.818 56.287 -0.216 0.000 0.987 219 K CB 0.485 32.824 32.500 -0.268 0.000 0.779 219 K HN 0.097 nan 8.250 nan 0.000 0.484 220 Q N 0.294 119.924 119.800 -0.283 0.000 2.465 220 Q HA 0.172 4.518 4.340 0.010 0.000 0.361 220 Q C -0.463 175.456 176.000 -0.136 0.000 0.957 220 Q CA -0.191 55.468 55.803 -0.239 0.000 1.065 220 Q CB 0.704 29.255 28.738 -0.312 0.000 1.274 220 Q HN -0.061 nan 8.270 nan 0.000 0.421 221 K N 0.000 120.334 120.400 -0.110 0.000 2.780 221 K HA 0.000 4.326 4.320 0.010 0.000 0.191 221 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 221 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543