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 2oa9_1_A DATA FIRST_RESID -2 DATA SEQUENCE MKSMSEYLNL LKEAIQNVVD GGWHETKRXX XTGIGKTFED LLEKEEDNLD DATA SEQUENCE APDFHDIEIK THETAAKSLL TLFTKSPTNP RGANTMLRNR YGKKDEYGNN DATA SEQUENCE ILHQTVSGNR KTNSNSYNYD FKIDIDWESQ VVRLEVFDKQ DIMIDNSVYW DATA SEQUENCE SFDSLQNQLD KKLKYIAVIS AESKIENEKK YYKYNSANLF TDLTVQSLCR DATA SEQUENCE GIENGDIKVD IRIGAYHSGK KKGKTHDHGT AFRINMEKLL EYGEVKVIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.303 176.300 0.004 0.000 1.140 -2 M CA 0.000 55.302 55.300 0.004 0.000 0.988 -2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 -1 K N 2.028 122.430 120.400 0.004 0.000 2.205 -1 K HA 0.664 4.985 4.320 0.002 0.000 0.279 -1 K C -0.341 176.263 176.600 0.007 0.000 1.027 -1 K CA 0.132 56.422 56.287 0.005 0.000 0.932 -1 K CB 1.304 33.806 32.500 0.004 0.000 1.032 -1 K HN 0.427 nan 8.250 nan 0.000 0.466 0 S N 2.830 118.535 115.700 0.008 0.000 2.570 0 S HA 0.786 5.258 4.470 0.002 0.000 0.286 0 S C -0.547 174.062 174.600 0.014 0.000 1.099 0 S CA -1.048 57.159 58.200 0.011 0.000 0.913 0 S CB 1.464 64.671 63.200 0.012 0.000 1.085 0 S HN 0.718 nan 8.310 nan 0.000 0.480 1 M N -0.056 119.555 119.600 0.019 0.000 2.773 1 M HA 0.609 5.090 4.480 0.002 0.000 0.270 1 M C -0.555 175.768 176.300 0.038 0.000 1.238 1 M CA -0.747 54.568 55.300 0.025 0.000 0.832 1 M CB 1.503 34.114 32.600 0.018 0.000 1.672 1 M HN 0.623 nan 8.290 nan 0.000 0.480 2 S N 0.609 116.342 115.700 0.054 0.000 2.546 2 S HA 0.041 4.513 4.470 0.002 0.000 0.290 2 S C 0.745 175.395 174.600 0.085 0.000 1.290 2 S CA 0.318 58.569 58.200 0.084 0.000 1.069 2 S CB 0.183 63.460 63.200 0.127 0.000 0.846 2 S HN 0.819 nan 8.310 nan 0.000 0.495 3 E N 3.486 123.742 120.200 0.093 0.000 2.077 3 E HA -0.190 4.162 4.350 0.002 0.000 0.193 3 E C 1.298 177.968 176.600 0.117 0.000 0.989 3 E CA 1.496 57.948 56.400 0.085 0.000 0.800 3 E CB -0.240 29.508 29.700 0.081 0.000 0.746 3 E HN 0.962 nan 8.360 nan 0.000 0.452 4 Y N 1.387 121.717 120.300 0.050 0.000 2.163 4 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 4 Y C 2.245 178.173 175.900 0.046 0.000 1.136 4 Y CA 1.096 59.240 58.100 0.074 0.000 1.147 4 Y CB -0.213 38.309 38.460 0.102 0.000 0.987 4 Y HN 0.002 nan 8.280 nan 0.000 0.509 5 L N 1.150 122.436 121.223 0.104 0.000 2.083 5 L HA -0.214 4.127 4.340 0.002 0.000 0.209 5 L C 2.071 178.867 176.870 -0.123 0.000 1.083 5 L CA 2.321 57.122 54.840 -0.064 0.000 0.752 5 L CB -1.348 40.743 42.059 0.052 0.000 0.899 5 L HN 0.421 nan 8.230 nan 0.000 0.433 6 N N -0.705 117.963 118.700 -0.053 0.000 2.069 6 N HA -0.237 4.504 4.740 0.002 0.000 0.191 6 N C 1.815 177.270 175.510 -0.092 0.000 1.031 6 N CA 2.098 55.114 53.050 -0.057 0.000 0.852 6 N CB -0.331 38.145 38.487 -0.017 0.000 1.018 6 N HN 0.462 nan 8.380 nan 0.000 0.423 7 L N -0.504 120.663 121.223 -0.093 0.000 2.056 7 L HA -0.084 4.257 4.340 0.002 0.000 0.207 7 L C 2.267 179.031 176.870 -0.175 0.000 1.078 7 L CA 0.555 55.364 54.840 -0.052 0.000 0.749 7 L CB -0.517 41.562 42.059 0.034 0.000 0.901 7 L HN 0.295 nan 8.230 nan 0.000 0.433 8 L N 0.082 121.061 121.223 -0.406 0.000 2.017 8 L HA -0.209 4.133 4.340 0.002 0.000 0.208 8 L C 2.472 179.022 176.870 -0.533 0.000 1.073 8 L CA 1.841 56.205 54.840 -0.794 0.000 0.745 8 L CB -0.479 41.090 42.059 -0.817 0.000 0.894 8 L HN 0.079 nan 8.230 nan 0.000 0.432 9 K N -0.484 119.718 120.400 -0.330 0.000 2.057 9 K HA -0.242 4.080 4.320 0.002 0.000 0.207 9 K C 2.077 178.571 176.600 -0.176 0.000 1.049 9 K CA 1.734 57.894 56.287 -0.212 0.000 0.931 9 K CB -0.262 32.156 32.500 -0.135 0.000 0.714 9 K HN 0.511 nan 8.250 nan 0.000 0.440 10 E N 0.897 121.003 120.200 -0.157 0.000 2.085 10 E HA -0.225 4.126 4.350 0.002 0.000 0.194 10 E C 1.957 178.476 176.600 -0.135 0.000 0.994 10 E CA 1.176 57.510 56.400 -0.110 0.000 0.801 10 E CB -0.055 29.604 29.700 -0.068 0.000 0.743 10 E HN 0.322 nan 8.360 nan 0.000 0.453 11 A N 1.023 123.710 122.820 -0.222 0.000 1.877 11 A HA -0.163 4.159 4.320 0.002 0.000 0.216 11 A C 2.196 179.617 177.584 -0.272 0.000 1.186 11 A CA 1.491 53.371 52.037 -0.262 0.000 0.620 11 A CB -0.642 18.062 19.000 -0.493 0.000 0.822 11 A HN 0.357 nan 8.150 nan 0.000 0.443 12 I N -0.909 119.493 120.570 -0.280 0.000 2.252 12 I HA -0.266 3.905 4.170 0.002 0.000 0.245 12 I C 2.749 178.824 176.117 -0.069 0.000 1.102 12 I CA 1.720 62.930 61.300 -0.150 0.000 1.385 12 I CB -0.263 37.697 38.000 -0.067 0.000 1.064 12 I HN 0.419 nan 8.210 nan 0.000 0.414 13 Q N 1.273 121.030 119.800 -0.072 0.000 2.124 13 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 13 Q C 1.869 177.857 176.000 -0.020 0.000 0.977 13 Q CA 1.790 57.575 55.803 -0.031 0.000 0.850 13 Q CB -0.092 28.623 28.738 -0.038 0.000 0.901 13 Q HN 0.398 nan 8.270 nan 0.000 0.429 14 N N -0.876 117.794 118.700 -0.049 0.000 2.188 14 N HA -0.098 4.643 4.740 0.002 0.000 0.184 14 N C 1.605 177.106 175.510 -0.014 0.000 1.018 14 N CA 1.284 54.318 53.050 -0.028 0.000 0.858 14 N CB -0.230 38.230 38.487 -0.045 0.000 0.989 14 N HN 0.126 nan 8.380 nan 0.000 0.426 15 V N 0.568 120.425 119.914 -0.095 0.000 2.307 15 V HA -0.136 3.985 4.120 0.002 0.000 0.245 15 V C 2.399 178.586 176.094 0.155 0.000 1.045 15 V CA 1.060 63.285 62.300 -0.125 0.000 1.024 15 V CB -0.467 31.049 31.823 -0.510 0.000 0.651 15 V HN 0.045 nan 8.190 nan 0.000 0.449 16 V N 0.295 120.289 119.914 0.133 0.000 2.295 16 V HA -0.245 3.877 4.120 0.002 0.000 0.246 16 V C 1.945 178.124 176.094 0.142 0.000 1.049 16 V CA 2.169 64.591 62.300 0.203 0.000 1.024 16 V CB -0.635 31.276 31.823 0.145 0.000 0.648 16 V HN 0.559 nan 8.190 nan 0.000 0.447 17 D N 0.373 120.826 120.400 0.089 0.000 2.363 17 D HA 0.031 4.672 4.640 0.002 0.000 0.226 17 D C 1.854 178.188 176.300 0.056 0.000 1.020 17 D CA 0.928 54.956 54.000 0.048 0.000 0.892 17 D CB -0.070 40.748 40.800 0.029 0.000 0.900 17 D HN 0.483 nan 8.370 nan 0.000 0.531 18 G N -0.397 108.486 108.800 0.139 0.000 3.088 18 G HA2 0.330 4.291 3.960 0.002 0.000 0.212 18 G HA3 0.330 4.291 3.960 0.002 0.000 0.212 18 G C 1.093 175.933 174.900 -0.100 0.000 1.173 18 G CA 0.295 45.503 45.100 0.179 0.000 0.779 18 G HN 0.461 nan 8.290 nan 0.000 0.540 19 G N -0.289 108.388 108.800 -0.205 0.000 2.566 19 G HA2 -0.296 3.665 3.960 0.002 0.000 0.280 19 G HA3 -0.296 3.665 3.960 0.002 0.000 0.280 19 G C -0.061 174.468 174.900 -0.620 0.000 1.225 19 G CA -0.080 44.797 45.100 -0.372 0.000 0.966 19 G HN 0.400 nan 8.290 nan 0.000 0.560 20 W N 2.133 123.264 121.300 -0.282 0.000 2.303 20 W HA 0.589 5.251 4.660 0.003 0.000 0.318 20 W C 0.615 177.035 176.519 -0.165 0.000 1.362 20 W CA -0.137 57.090 57.345 -0.197 0.000 1.234 20 W CB 0.551 29.913 29.460 -0.164 0.000 1.248 20 W HN 0.395 nan 8.180 nan 0.000 0.546 21 H N 2.092 121.466 119.070 0.507 0.000 2.505 21 H HA 0.157 4.714 4.556 0.002 0.000 0.338 21 H C -0.368 175.175 175.328 0.359 0.000 1.057 21 H CA -1.063 55.221 56.048 0.393 0.000 1.202 21 H CB 1.416 31.376 29.762 0.331 0.000 1.466 21 H HN 0.483 nan 8.280 nan 0.000 0.499 22 E N 2.035 122.429 120.200 0.322 0.000 2.398 22 E HA 0.212 4.564 4.350 0.002 0.000 0.263 22 E C -0.569 176.006 176.600 -0.043 0.000 1.046 22 E CA -0.037 56.278 56.400 -0.142 0.000 0.908 22 E CB 0.847 30.454 29.700 -0.155 0.000 0.963 22 E HN 0.576 nan 8.360 nan 0.000 0.431 23 T N 2.490 116.947 114.554 -0.160 0.000 2.889 23 T HA 0.293 4.644 4.350 0.002 0.000 0.315 23 T C -0.462 174.190 174.700 -0.079 0.000 1.291 23 T CA -0.768 61.311 62.100 -0.035 0.000 1.028 23 T CB 1.194 70.118 68.868 0.094 0.000 1.235 23 T HN 0.541 nan 8.240 nan 0.000 0.491 24 K N 2.206 122.598 120.400 -0.015 0.000 2.437 24 K HA 0.163 4.484 4.320 0.002 0.000 0.205 24 K C 0.976 177.589 176.600 0.021 0.000 1.026 24 K CA -0.643 55.635 56.287 -0.015 0.000 1.153 24 K CB 0.164 32.660 32.500 -0.006 0.000 0.863 24 K HN 0.596 nan 8.250 nan 0.000 0.502 30 G N 1.915 110.771 108.800 0.094 0.000 2.440 30 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 30 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 30 G C 1.379 176.308 174.900 0.049 0.000 1.154 30 G CA 1.051 46.257 45.100 0.176 0.000 0.767 30 G HN 0.540 nan 8.290 nan 0.000 0.552 31 I N 1.122 121.551 120.570 -0.234 0.000 2.142 31 I HA -0.093 4.078 4.170 0.002 0.000 0.240 31 I C 3.097 179.208 176.117 -0.009 0.000 1.078 31 I CA 1.191 62.207 61.300 -0.473 0.000 1.343 31 I CB -0.481 37.280 38.000 -0.399 0.000 1.046 31 I HN 0.248 nan 8.210 nan 0.000 0.405 32 G N 0.425 109.226 108.800 0.002 0.000 2.402 32 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 32 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 32 G C 1.726 176.688 174.900 0.103 0.000 1.162 32 G CA 0.544 45.667 45.100 0.038 0.000 0.777 32 G HN 0.254 nan 8.290 nan 0.000 0.539 33 K N 0.032 120.489 120.400 0.094 0.000 2.097 33 K HA -0.074 4.247 4.320 0.002 0.000 0.205 33 K C 2.488 179.167 176.600 0.132 0.000 1.050 33 K CA 1.569 57.916 56.287 0.100 0.000 0.938 33 K CB -0.337 32.215 32.500 0.086 0.000 0.718 33 K HN 0.265 nan 8.250 nan 0.000 0.442 34 T N 0.895 115.568 114.554 0.198 0.000 2.746 34 T HA -0.139 4.212 4.350 0.002 0.000 0.267 34 T C 1.399 176.201 174.700 0.171 0.000 1.039 34 T CA 1.318 63.568 62.100 0.249 0.000 1.142 34 T CB -0.347 68.798 68.868 0.462 0.000 0.866 34 T HN 0.271 nan 8.240 nan 0.000 0.444 35 F N 1.896 121.837 119.950 -0.015 0.000 2.126 35 F HA -0.114 4.415 4.527 0.003 0.000 0.299 35 F C 2.327 178.024 175.800 -0.172 0.000 1.096 35 F CA 1.435 59.257 58.000 -0.297 0.000 1.255 35 F CB -0.158 38.557 39.000 -0.476 0.000 0.997 35 F HN 0.196 nan 8.300 nan 0.000 0.479 36 E N -0.095 120.167 120.200 0.105 0.000 2.085 36 E HA -0.245 4.107 4.350 0.002 0.000 0.194 36 E C 1.822 178.409 176.600 -0.023 0.000 0.994 36 E CA 1.459 57.890 56.400 0.051 0.000 0.801 36 E CB -0.281 29.464 29.700 0.075 0.000 0.743 36 E HN 0.459 nan 8.360 nan 0.000 0.453 37 D N 0.644 121.035 120.400 -0.015 0.000 2.144 37 D HA -0.143 4.498 4.640 0.002 0.000 0.199 37 D C 2.046 178.296 176.300 -0.083 0.000 0.984 37 D CA 0.893 54.879 54.000 -0.024 0.000 0.834 37 D CB -0.165 40.643 40.800 0.012 0.000 0.955 37 D HN 0.181 nan 8.370 nan 0.000 0.465 38 L N -0.011 121.100 121.223 -0.186 0.000 2.156 38 L HA -0.089 4.253 4.340 0.002 0.000 0.208 38 L C 2.303 179.002 176.870 -0.285 0.000 1.095 38 L CA 0.206 54.878 54.840 -0.280 0.000 0.770 38 L CB -0.176 41.599 42.059 -0.474 0.000 0.914 38 L HN 0.038 nan 8.230 nan 0.000 0.439 39 L N 0.261 121.283 121.223 -0.336 0.000 2.093 39 L HA -0.182 4.159 4.340 0.002 0.000 0.208 39 L C 2.443 179.327 176.870 0.023 0.000 1.085 39 L CA 1.679 56.382 54.840 -0.228 0.000 0.755 39 L CB -0.449 41.462 42.059 -0.248 0.000 0.904 39 L HN 0.185 nan 8.230 nan 0.000 0.435 40 E N 0.029 120.246 120.200 0.028 0.000 2.085 40 E HA -0.250 4.101 4.350 0.002 0.000 0.194 40 E C 2.133 178.760 176.600 0.045 0.000 0.994 40 E CA 1.680 58.128 56.400 0.079 0.000 0.801 40 E CB -0.103 29.629 29.700 0.053 0.000 0.743 40 E HN 0.465 nan 8.360 nan 0.000 0.453 41 K N 0.054 120.453 120.400 -0.002 0.000 2.148 41 K HA -0.100 4.221 4.320 0.002 0.000 0.204 41 K C 1.990 178.592 176.600 0.004 0.000 1.050 41 K CA 1.184 57.466 56.287 -0.008 0.000 0.942 41 K CB -0.009 32.473 32.500 -0.031 0.000 0.724 41 K HN 0.088 nan 8.250 nan 0.000 0.446 42 E N 1.200 121.407 120.200 0.010 0.000 2.204 42 E HA -0.187 4.164 4.350 0.002 0.000 0.195 42 E C 1.678 178.352 176.600 0.123 0.000 0.990 42 E CA 1.007 57.440 56.400 0.056 0.000 0.821 42 E CB -0.003 29.718 29.700 0.036 0.000 0.750 42 E HN 0.401 nan 8.360 nan 0.000 0.477 43 E N 0.740 121.005 120.200 0.108 0.000 2.070 43 E HA -0.206 4.146 4.350 0.002 0.000 0.197 43 E C 1.700 178.262 176.600 -0.062 0.000 1.004 43 E CA 1.388 57.741 56.400 -0.079 0.000 0.805 43 E CB -0.010 29.593 29.700 -0.162 0.000 0.744 43 E HN 0.217 nan 8.360 nan 0.000 0.451 44 D N 0.255 120.639 120.400 -0.027 0.000 2.097 44 D HA -0.104 4.537 4.640 0.002 0.000 0.197 44 D C 1.667 177.960 176.300 -0.012 0.000 0.984 44 D CA 0.736 54.723 54.000 -0.022 0.000 0.826 44 D CB -0.368 40.426 40.800 -0.010 0.000 0.973 44 D HN 0.079 nan 8.370 nan 0.000 0.460 45 N N 0.263 118.964 118.700 0.001 0.000 2.364 45 N HA -0.054 4.687 4.740 0.002 0.000 0.183 45 N C 1.624 177.137 175.510 0.005 0.000 1.022 45 N CA 0.408 53.461 53.050 0.004 0.000 0.883 45 N CB 0.081 38.572 38.487 0.007 0.000 0.965 45 N HN 0.288 nan 8.380 nan 0.000 0.438 46 L N -0.138 121.091 121.223 0.010 0.000 2.693 46 L HA 0.141 4.483 4.340 0.002 0.000 0.235 46 L C -0.410 176.452 176.870 -0.013 0.000 1.127 46 L CA -0.143 54.704 54.840 0.011 0.000 0.914 46 L CB 0.131 42.222 42.059 0.053 0.000 1.193 46 L HN -0.138 nan 8.230 nan 0.000 0.502 47 D N 1.832 122.213 120.400 -0.032 0.000 2.802 47 D HA -0.164 4.478 4.640 0.002 0.000 0.229 47 D C 0.223 176.477 176.300 -0.078 0.000 1.203 47 D CA 0.990 54.959 54.000 -0.052 0.000 0.712 47 D CB -0.406 40.374 40.800 -0.033 0.000 0.973 47 D HN 0.382 nan 8.370 nan 0.000 0.407 48 A N 0.890 123.624 122.820 -0.143 0.000 2.311 48 A HA 0.795 5.116 4.320 0.002 0.000 0.334 48 A C -1.932 175.457 177.584 -0.325 0.000 1.139 48 A CA -1.096 50.800 52.037 -0.235 0.000 0.830 48 A CB 1.089 19.880 19.000 -0.348 0.000 1.234 48 A HN 0.074 nan 8.150 nan 0.000 0.483 49 P HA 0.177 nan 4.420 nan 0.000 0.274 49 P C -0.943 176.077 177.300 -0.467 0.000 1.260 49 P CA -0.344 62.617 63.100 -0.233 0.000 0.793 49 P CB 0.305 31.995 31.700 -0.018 0.000 1.048 50 D N 0.044 120.218 120.400 -0.378 0.000 2.424 50 D HA 0.092 4.733 4.640 0.002 0.000 0.244 50 D C -0.084 176.050 176.300 -0.277 0.000 1.134 50 D CA 0.435 54.108 54.000 -0.544 0.000 0.881 50 D CB -0.079 40.154 40.800 -0.946 0.000 1.191 50 D HN 0.277 nan 8.370 nan 0.000 0.445 51 F N 1.772 121.745 119.950 0.038 0.000 2.640 51 F HA 0.160 4.688 4.527 0.002 0.000 0.331 51 F C 1.174 177.156 175.800 0.303 0.000 1.200 51 F CA -0.544 57.553 58.000 0.162 0.000 1.278 51 F CB -0.027 39.004 39.000 0.051 0.000 1.571 51 F HN 0.150 nan 8.300 nan 0.000 0.576 52 H N 0.203 119.425 119.070 0.253 0.000 2.508 52 H HA 0.140 4.698 4.556 0.002 0.000 0.344 52 H C -0.014 175.422 175.328 0.179 0.000 1.192 52 H CA -1.130 55.020 56.048 0.170 0.000 1.290 52 H CB 1.009 30.834 29.762 0.104 0.000 1.571 52 H HN 0.299 nan 8.280 nan 0.000 0.555 53 D N 0.865 121.415 120.400 0.249 0.000 2.837 53 D HA -0.185 4.456 4.640 0.002 0.000 0.230 53 D C -0.551 175.872 176.300 0.204 0.000 1.152 53 D CA 0.817 54.925 54.000 0.180 0.000 0.736 53 D CB -1.260 39.635 40.800 0.159 0.000 1.084 53 D HN 0.378 nan 8.370 nan 0.000 0.429 54 I N 1.098 121.801 120.570 0.222 0.000 2.312 54 I HA 0.096 4.267 4.170 0.002 0.000 0.290 54 I C 1.041 177.245 176.117 0.145 0.000 1.008 54 I CA -0.472 60.960 61.300 0.220 0.000 1.226 54 I CB 1.110 39.254 38.000 0.240 0.000 1.371 54 I HN -0.219 nan 8.210 nan 0.000 0.468 55 E N 6.511 126.779 120.200 0.113 0.000 2.338 55 E HA 0.316 4.668 4.350 0.002 0.000 0.272 55 E C -0.638 175.980 176.600 0.029 0.000 1.029 55 E CA -0.187 56.247 56.400 0.058 0.000 0.872 55 E CB 1.674 31.391 29.700 0.029 0.000 1.015 55 E HN 0.357 nan 8.360 nan 0.000 0.417 56 I N 3.664 124.236 120.570 0.003 0.000 2.418 56 I HA 0.325 4.496 4.170 0.002 0.000 0.287 56 I C 0.048 176.115 176.117 -0.085 0.000 1.008 56 I CA -0.486 60.779 61.300 -0.059 0.000 1.104 56 I CB 1.164 39.155 38.000 -0.014 0.000 1.264 56 I HN 0.307 nan 8.210 nan 0.000 0.438 57 K N 3.271 123.588 120.400 -0.139 0.000 2.512 57 K HA 0.510 4.831 4.320 0.002 0.000 0.263 57 K C -0.152 176.340 176.600 -0.179 0.000 0.966 57 K CA -0.730 55.480 56.287 -0.128 0.000 0.851 57 K CB 2.955 35.389 32.500 -0.109 0.000 1.395 57 K HN 0.690 nan 8.250 nan 0.000 0.440 58 T N -2.095 112.382 114.554 -0.129 0.000 2.788 58 T HA 0.145 4.497 4.350 0.002 0.000 0.287 58 T C 1.283 175.896 174.700 -0.145 0.000 1.007 58 T CA -0.277 61.754 62.100 -0.116 0.000 1.005 58 T CB 0.469 69.318 68.868 -0.031 0.000 1.012 58 T HN 0.480 nan 8.240 nan 0.000 0.530 59 H N -0.145 118.901 119.070 -0.041 0.000 2.387 59 H HA -0.079 4.478 4.556 0.002 0.000 0.299 59 H C 2.164 177.478 175.328 -0.023 0.000 1.090 59 H CA 2.080 58.110 56.048 -0.030 0.000 1.332 59 H CB 0.107 29.855 29.762 -0.022 0.000 1.386 59 H HN 0.869 nan 8.280 nan 0.000 0.516 60 E N 0.359 120.611 120.200 0.087 0.000 2.077 60 E HA -0.126 4.225 4.350 0.002 0.000 0.193 60 E C 1.828 178.435 176.600 0.013 0.000 0.989 60 E CA 1.506 57.933 56.400 0.045 0.000 0.800 60 E CB 0.250 29.972 29.700 0.037 0.000 0.746 60 E HN 0.266 nan 8.360 nan 0.000 0.452 61 T N 0.323 114.872 114.554 -0.008 0.000 2.857 61 T HA -0.014 4.338 4.350 0.002 0.000 0.266 61 T C 1.819 176.500 174.700 -0.032 0.000 1.048 61 T CA 0.921 63.009 62.100 -0.019 0.000 1.139 61 T CB -0.197 68.654 68.868 -0.027 0.000 0.874 61 T HN 0.303 nan 8.240 nan 0.000 0.455 62 A N 1.608 124.397 122.820 -0.053 0.000 1.948 62 A HA 0.041 4.362 4.320 0.002 0.000 0.220 62 A C 2.579 180.142 177.584 -0.035 0.000 1.177 62 A CA 1.879 53.878 52.037 -0.064 0.000 0.636 62 A CB -1.004 17.930 19.000 -0.109 0.000 0.815 62 A HN 0.511 nan 8.150 nan 0.000 0.449 63 A N -0.521 122.293 122.820 -0.011 0.000 2.067 63 A HA -0.083 4.238 4.320 0.002 0.000 0.219 63 A C 1.908 179.488 177.584 -0.007 0.000 1.158 63 A CA 1.557 53.594 52.037 0.001 0.000 0.661 63 A CB -0.280 18.730 19.000 0.017 0.000 0.801 63 A HN 0.561 nan 8.150 nan 0.000 0.452 64 K N 0.017 120.410 120.400 -0.011 0.000 2.374 64 K HA 0.200 4.522 4.320 0.002 0.000 0.196 64 K C -0.365 176.223 176.600 -0.019 0.000 1.023 64 K CA 0.010 56.290 56.287 -0.012 0.000 1.103 64 K CB 0.460 32.956 32.500 -0.007 0.000 0.848 64 K HN 0.259 nan 8.250 nan 0.000 0.528 65 S N 1.338 117.021 115.700 -0.028 0.000 2.472 65 S HA 0.366 4.838 4.470 0.002 0.000 0.303 65 S C -1.119 173.455 174.600 -0.043 0.000 1.099 65 S CA -0.808 57.371 58.200 -0.035 0.000 1.077 65 S CB 1.485 64.659 63.200 -0.042 0.000 1.031 65 S HN 0.074 nan 8.310 nan 0.000 0.487 66 L N 4.036 125.233 121.223 -0.044 0.000 2.287 66 L HA 0.636 4.977 4.340 0.002 0.000 0.287 66 L C -1.087 175.746 176.870 -0.061 0.000 1.022 66 L CA -0.667 54.140 54.840 -0.055 0.000 0.814 66 L CB 1.055 43.085 42.059 -0.049 0.000 1.217 66 L HN 0.611 nan 8.230 nan 0.000 0.420 67 L N 4.506 125.682 121.223 -0.080 0.000 2.289 67 L HA 0.544 4.885 4.340 0.002 0.000 0.285 67 L C -0.109 176.706 176.870 -0.092 0.000 1.049 67 L CA 0.302 55.091 54.840 -0.085 0.000 0.804 67 L CB 1.566 43.556 42.059 -0.115 0.000 1.195 67 L HN 0.691 nan 8.230 nan 0.000 0.428 68 T N 6.595 121.105 114.554 -0.074 0.000 2.727 68 T HA 0.273 4.624 4.350 0.002 0.000 0.298 68 T C 1.569 176.227 174.700 -0.070 0.000 0.942 68 T CA -0.211 61.839 62.100 -0.084 0.000 0.997 68 T CB 0.480 69.317 68.868 -0.053 0.000 0.917 68 T HN 0.564 nan 8.240 nan 0.000 0.487 69 L N 3.128 124.279 121.223 -0.120 0.000 2.027 69 L HA 0.154 4.495 4.340 0.002 0.000 0.206 69 L C 0.443 177.386 176.870 0.122 0.000 1.074 69 L CA 1.176 55.995 54.840 -0.035 0.000 0.745 69 L CB -0.147 41.859 42.059 -0.088 0.000 0.898 69 L HN 0.721 nan 8.230 nan 0.000 0.433 70 F N -3.409 116.551 119.950 0.017 0.000 2.842 70 F HA 0.500 5.028 4.527 0.002 0.000 0.319 70 F C -0.852 175.001 175.800 0.087 0.000 1.159 70 F CA -1.378 56.632 58.000 0.017 0.000 0.902 70 F CB 0.753 39.726 39.000 -0.045 0.000 1.311 70 F HN -0.255 nan 8.300 nan 0.000 0.453 71 T N -0.021 114.732 114.554 0.330 0.000 2.856 71 T HA 0.793 5.144 4.350 0.002 0.000 0.283 71 T C -1.190 173.758 174.700 0.413 0.000 1.008 71 T CA -0.690 61.587 62.100 0.295 0.000 0.997 71 T CB 1.931 70.907 68.868 0.180 0.000 0.992 71 T HN 1.013 nan 8.240 nan 0.000 0.454 72 K N 1.436 122.112 120.400 0.460 0.000 2.579 72 K HA 0.463 4.784 4.320 0.002 0.000 0.257 72 K C -0.860 176.096 176.600 0.594 0.000 0.950 72 K CA -0.258 56.301 56.287 0.454 0.000 0.862 72 K CB 1.876 34.639 32.500 0.438 0.000 1.317 72 K HN 0.694 nan 8.250 nan 0.000 0.436 73 S N 4.617 120.538 115.700 0.368 0.000 2.585 73 S HA 0.359 4.830 4.470 0.002 0.000 0.273 73 S C -2.395 172.255 174.600 0.083 0.000 1.339 73 S CA -0.778 57.571 58.200 0.248 0.000 1.028 73 S CB 0.504 63.754 63.200 0.085 0.000 0.906 73 S HN 0.498 nan 8.310 nan 0.000 0.528 74 P HA 0.058 nan 4.420 nan 0.000 0.265 74 P C 0.617 177.649 177.300 -0.447 0.000 1.187 74 P CA 0.218 62.759 63.100 -0.933 0.000 0.766 74 P CB 0.227 31.354 31.700 -0.954 0.000 0.820 75 T N 0.547 114.867 114.554 -0.390 0.000 2.746 75 T HA -0.131 4.220 4.350 0.002 0.000 0.267 75 T C 0.765 175.237 174.700 -0.380 0.000 1.039 75 T CA 1.564 63.527 62.100 -0.228 0.000 1.142 75 T CB -0.476 68.362 68.868 -0.049 0.000 0.866 75 T HN 0.552 nan 8.240 nan 0.000 0.444 76 N N 0.482 118.783 118.700 -0.666 0.000 2.277 76 N HA 0.327 5.068 4.740 0.002 0.000 0.286 76 N C -2.998 172.173 175.510 -0.565 0.000 1.140 76 N CA -1.882 50.750 53.050 -0.697 0.000 0.799 76 N CB 2.269 39.995 38.487 -1.269 0.000 1.596 76 N HN -0.178 nan 8.380 nan 0.000 0.473 77 P HA 0.134 nan 4.420 nan 0.000 0.277 77 P C -0.804 176.372 177.300 -0.207 0.000 1.276 77 P CA -0.363 62.590 63.100 -0.245 0.000 0.788 77 P CB 0.648 32.252 31.700 -0.159 0.000 1.114 78 R N -0.350 120.062 120.500 -0.146 0.000 2.585 78 R HA 0.247 4.588 4.340 0.002 0.000 0.275 78 R C 1.099 177.338 176.300 -0.102 0.000 1.018 78 R CA 1.257 57.290 56.100 -0.111 0.000 1.072 78 R CB -1.013 29.241 30.300 -0.078 0.000 0.953 78 R HN 0.836 nan 8.270 nan 0.000 0.419 79 G N 2.393 111.139 108.800 -0.090 0.000 2.179 79 G HA2 -0.371 3.590 3.960 0.002 0.000 0.257 79 G HA3 -0.371 3.590 3.960 0.002 0.000 0.257 79 G C 0.823 175.666 174.900 -0.094 0.000 1.010 79 G CA 0.592 45.646 45.100 -0.077 0.000 0.736 79 G HN 0.879 nan 8.290 nan 0.000 0.513 80 A N 0.190 122.932 122.820 -0.130 0.000 1.917 80 A HA -0.162 4.160 4.320 0.002 0.000 0.219 80 A C 2.261 179.779 177.584 -0.110 0.000 1.182 80 A CA 2.336 54.285 52.037 -0.146 0.000 0.633 80 A CB -0.389 18.473 19.000 -0.229 0.000 0.819 80 A HN 0.519 nan 8.150 nan 0.000 0.448 81 N N -0.551 118.092 118.700 -0.095 0.000 2.244 81 N HA -0.077 4.665 4.740 0.002 0.000 0.183 81 N C 1.708 177.184 175.510 -0.056 0.000 1.016 81 N CA 1.748 54.758 53.050 -0.068 0.000 0.866 81 N CB -0.707 37.748 38.487 -0.053 0.000 0.980 81 N HN 0.523 nan 8.380 nan 0.000 0.430 82 T N 1.448 115.969 114.554 -0.055 0.000 2.746 82 T HA -0.094 4.257 4.350 0.002 0.000 0.267 82 T C 1.849 176.510 174.700 -0.065 0.000 1.039 82 T CA 0.770 62.841 62.100 -0.048 0.000 1.142 82 T CB -0.122 68.723 68.868 -0.039 0.000 0.866 82 T HN 0.176 nan 8.240 nan 0.000 0.444 83 M N 0.971 120.520 119.600 -0.084 0.000 2.117 83 M HA -0.033 4.448 4.480 0.002 0.000 0.262 83 M C 2.081 178.287 176.300 -0.156 0.000 1.065 83 M CA 1.611 56.837 55.300 -0.125 0.000 1.114 83 M CB -0.828 31.697 32.600 -0.125 0.000 1.361 83 M HN 0.275 nan 8.290 nan 0.000 0.408 84 L N 0.046 121.225 121.223 -0.074 0.000 2.046 84 L HA -0.240 4.101 4.340 0.002 0.000 0.208 84 L C 2.755 179.631 176.870 0.010 0.000 1.077 84 L CA 1.845 56.698 54.840 0.022 0.000 0.747 84 L CB -0.776 41.324 42.059 0.068 0.000 0.896 84 L HN 0.403 nan 8.230 nan 0.000 0.432 85 R N -0.238 120.255 120.500 -0.012 0.000 2.075 85 R HA -0.121 4.221 4.340 0.002 0.000 0.232 85 R C 1.934 178.245 176.300 0.018 0.000 1.126 85 R CA 1.636 57.750 56.100 0.022 0.000 0.963 85 R CB -0.494 29.811 30.300 0.008 0.000 0.858 85 R HN 0.269 nan 8.270 nan 0.000 0.435 86 N N 0.671 119.347 118.700 -0.039 0.000 2.171 86 N HA -0.121 4.620 4.740 0.002 0.000 0.184 86 N C 1.802 177.255 175.510 -0.095 0.000 1.021 86 N CA 1.258 54.281 53.050 -0.044 0.000 0.854 86 N CB -0.234 38.219 38.487 -0.057 0.000 0.994 86 N HN 0.345 nan 8.380 nan 0.000 0.426 87 R N -0.525 119.824 120.500 -0.252 0.000 2.062 87 R HA 0.001 4.343 4.340 0.002 0.000 0.226 87 R C 1.079 177.129 176.300 -0.417 0.000 1.125 87 R CA 1.102 56.922 56.100 -0.467 0.000 0.966 87 R CB -0.019 29.740 30.300 -0.902 0.000 0.861 87 R HN 0.294 nan 8.270 nan 0.000 0.433 88 Y N -0.816 119.449 120.300 -0.059 0.000 2.444 88 Y HA 0.355 4.906 4.550 0.003 0.000 0.249 88 Y C 1.214 177.306 175.900 0.321 0.000 1.134 88 Y CA -0.554 57.529 58.100 -0.028 0.000 1.261 88 Y CB 0.821 39.249 38.460 -0.054 0.000 1.143 88 Y HN 0.148 nan 8.280 nan 0.000 0.523 89 G N 1.476 110.489 108.800 0.356 0.000 2.508 89 G HA2 0.447 4.409 3.960 0.002 0.000 0.278 89 G HA3 0.447 4.409 3.960 0.002 0.000 0.278 89 G C -0.691 174.473 174.900 0.440 0.000 1.389 89 G CA -0.653 44.711 45.100 0.440 0.000 1.050 89 G HN 0.190 nan 8.290 nan 0.000 0.522 90 K N -1.030 119.583 120.400 0.356 0.000 2.444 90 K HA 0.555 4.877 4.320 0.002 0.000 0.252 90 K C -0.877 175.782 176.600 0.099 0.000 0.993 90 K CA -0.998 55.376 56.287 0.144 0.000 0.847 90 K CB 2.211 34.660 32.500 -0.085 0.000 1.340 90 K HN 0.242 nan 8.250 nan 0.000 0.446 91 K N 1.667 122.099 120.400 0.053 0.000 2.298 91 K HA 0.025 4.347 4.320 0.002 0.000 0.280 91 K C -0.356 176.260 176.600 0.027 0.000 1.032 91 K CA -0.291 56.025 56.287 0.048 0.000 0.958 91 K CB 0.563 33.083 32.500 0.034 0.000 0.978 91 K HN 0.723 nan 8.250 nan 0.000 0.472 92 D N 1.570 121.999 120.400 0.048 0.000 2.511 92 D HA 0.003 4.645 4.640 0.002 0.000 0.276 92 D C 0.575 176.843 176.300 -0.053 0.000 1.220 92 D CA -0.313 53.699 54.000 0.021 0.000 1.077 92 D CB 0.329 41.179 40.800 0.083 0.000 1.126 92 D HN 0.393 nan 8.370 nan 0.000 0.583 93 E N -1.010 119.080 120.200 -0.183 0.000 2.136 93 E HA -0.247 4.104 4.350 0.002 0.000 0.202 93 E C 1.248 177.616 176.600 -0.386 0.000 1.019 93 E CA 1.796 57.950 56.400 -0.410 0.000 0.819 93 E CB -0.580 28.598 29.700 -0.870 0.000 0.739 93 E HN 0.528 nan 8.360 nan 0.000 0.458 94 Y N -1.238 119.073 120.300 0.018 0.000 2.468 94 Y HA 0.317 4.868 4.550 0.002 0.000 0.268 94 Y C 1.486 177.409 175.900 0.038 0.000 1.177 94 Y CA 0.017 58.136 58.100 0.033 0.000 1.265 94 Y CB 0.831 39.328 38.460 0.062 0.000 1.103 94 Y HN 0.146 nan 8.280 nan 0.000 0.522 95 G N 0.217 109.093 108.800 0.127 0.000 2.157 95 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 95 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 95 G C -0.267 174.694 174.900 0.102 0.000 0.979 95 G CA -0.304 44.853 45.100 0.095 0.000 0.650 95 G HN 0.293 nan 8.290 nan 0.000 0.529 96 N N 0.711 119.491 118.700 0.133 0.000 2.430 96 N HA 0.410 5.151 4.740 0.002 0.000 0.292 96 N C -0.272 175.298 175.510 0.100 0.000 1.051 96 N CA -0.599 52.520 53.050 0.115 0.000 0.917 96 N CB 0.881 39.451 38.487 0.139 0.000 1.164 96 N HN 0.180 nan 8.380 nan 0.000 0.484 97 N N 0.968 119.717 118.700 0.083 0.000 2.513 97 N HA 0.327 5.069 4.740 0.002 0.000 0.268 97 N C -0.170 175.395 175.510 0.093 0.000 1.180 97 N CA -0.013 53.092 53.050 0.091 0.000 0.948 97 N CB 0.583 39.119 38.487 0.081 0.000 1.083 97 N HN 0.507 nan 8.380 nan 0.000 0.455 98 I N -1.654 118.993 120.570 0.128 0.000 2.969 98 I HA 0.670 4.841 4.170 0.002 0.000 0.307 98 I C -1.536 174.706 176.117 0.208 0.000 1.149 98 I CA -1.237 60.135 61.300 0.121 0.000 1.008 98 I CB 2.069 40.133 38.000 0.106 0.000 1.232 98 I HN 0.183 nan 8.210 nan 0.000 0.435 99 L N 3.872 125.172 121.223 0.127 0.000 2.457 99 L HA 0.490 4.831 4.340 0.002 0.000 0.266 99 L C -1.637 175.258 176.870 0.042 0.000 0.979 99 L CA 0.064 54.951 54.840 0.078 0.000 0.857 99 L CB 1.272 43.296 42.059 -0.058 0.000 1.213 99 L HN 0.793 nan 8.230 nan 0.000 0.418 100 H N 3.864 122.942 119.070 0.015 0.000 2.708 100 H HA 0.659 5.217 4.556 0.002 0.000 0.320 100 H C -1.355 173.927 175.328 -0.076 0.000 0.991 100 H CA -0.560 55.474 56.048 -0.024 0.000 1.243 100 H CB 1.233 31.024 29.762 0.048 0.000 1.446 100 H HN 0.681 nan 8.280 nan 0.000 0.502 101 Q N 3.390 123.182 119.800 -0.014 0.000 2.327 101 Q HA 0.226 4.567 4.340 0.002 0.000 0.265 101 Q C -1.430 174.480 176.000 -0.149 0.000 0.993 101 Q CA -0.664 55.037 55.803 -0.169 0.000 0.885 101 Q CB 2.058 30.563 28.738 -0.388 0.000 1.379 101 Q HN 0.595 nan 8.270 nan 0.000 0.408 102 T N 2.975 117.453 114.554 -0.126 0.000 2.780 102 T HA 0.576 4.927 4.350 0.002 0.000 0.294 102 T C -0.574 174.061 174.700 -0.108 0.000 0.949 102 T CA -0.267 61.759 62.100 -0.123 0.000 1.074 102 T CB 0.500 69.304 68.868 -0.106 0.000 0.910 102 T HN 0.384 nan 8.240 nan 0.000 0.501 103 V N 3.378 123.213 119.914 -0.132 0.000 2.680 103 V HA 0.753 4.875 4.120 0.002 0.000 0.309 103 V C 0.214 176.253 176.094 -0.092 0.000 1.052 103 V CA -0.865 61.390 62.300 -0.075 0.000 0.908 103 V CB 1.984 33.770 31.823 -0.061 0.000 1.001 103 V HN 1.021 nan 8.190 nan 0.000 0.431 104 S N 2.264 117.939 115.700 -0.041 0.000 2.806 104 S HA 0.737 5.208 4.470 0.002 0.000 0.315 104 S C 0.716 175.311 174.600 -0.007 0.000 1.127 104 S CA 0.065 58.235 58.200 -0.050 0.000 0.918 104 S CB 1.827 65.001 63.200 -0.043 0.000 1.240 104 S HN 1.049 nan 8.310 nan 0.000 0.552 105 G N 0.248 109.046 108.800 -0.003 0.000 3.126 105 G HA2 0.100 4.061 3.960 0.002 0.000 0.224 105 G HA3 0.100 4.061 3.960 0.002 0.000 0.224 105 G C 0.821 175.750 174.900 0.048 0.000 1.142 105 G CA 0.218 45.337 45.100 0.033 0.000 0.759 105 G HN 0.782 nan 8.290 nan 0.000 0.550 106 N N 0.136 118.855 118.700 0.032 0.000 2.407 106 N HA 0.091 4.832 4.740 0.002 0.000 0.182 106 N C 0.595 176.116 175.510 0.017 0.000 1.079 106 N CA -0.061 53.009 53.050 0.033 0.000 0.882 106 N CB 0.551 39.055 38.487 0.029 0.000 1.106 106 N HN 0.211 nan 8.380 nan 0.000 0.461 107 R N 0.054 120.557 120.500 0.005 0.000 2.740 107 R HA 0.418 4.759 4.340 0.002 0.000 0.273 107 R C -0.730 175.553 176.300 -0.027 0.000 0.998 107 R CA -0.787 55.300 56.100 -0.021 0.000 0.900 107 R CB 1.958 32.244 30.300 -0.023 0.000 1.223 107 R HN -0.088 nan 8.270 nan 0.000 0.466 108 K N 1.326 121.672 120.400 -0.091 0.000 2.258 108 K HA 0.102 4.423 4.320 0.002 0.000 0.264 108 K C 0.447 177.020 176.600 -0.045 0.000 1.007 108 K CA 0.018 56.237 56.287 -0.112 0.000 0.941 108 K CB 0.724 33.027 32.500 -0.327 0.000 0.966 108 K HN 0.661 nan 8.250 nan 0.000 0.480 109 T N -1.118 113.450 114.554 0.024 0.000 2.813 109 T HA 0.069 4.420 4.350 0.002 0.000 0.297 109 T C 0.299 175.010 174.700 0.018 0.000 1.036 109 T CA -0.515 61.617 62.100 0.054 0.000 1.044 109 T CB 0.490 69.452 68.868 0.156 0.000 0.993 109 T HN 0.685 nan 8.240 nan 0.000 0.535 110 N N -0.142 118.577 118.700 0.032 0.000 2.646 110 N HA 0.215 4.956 4.740 0.002 0.000 0.296 110 N C -0.875 174.663 175.510 0.046 0.000 1.886 110 N CA -0.238 52.822 53.050 0.018 0.000 0.855 110 N CB 0.703 39.182 38.487 -0.013 0.000 1.336 110 N HN 0.682 nan 8.380 nan 0.000 0.496 111 S N -0.146 115.615 115.700 0.102 0.000 2.545 111 S HA 0.209 4.680 4.470 0.002 0.000 0.275 111 S C 0.997 175.660 174.600 0.105 0.000 1.299 111 S CA -0.425 57.852 58.200 0.128 0.000 1.048 111 S CB 0.505 63.853 63.200 0.246 0.000 0.938 111 S HN 0.356 nan 8.310 nan 0.000 0.496 112 N N 2.577 121.308 118.700 0.053 0.000 2.521 112 N HA -0.026 4.716 4.740 0.002 0.000 0.188 112 N C 1.380 176.884 175.510 -0.010 0.000 1.146 112 N CA 0.819 53.879 53.050 0.017 0.000 0.893 112 N CB 0.029 38.514 38.487 -0.004 0.000 0.975 112 N HN 0.719 nan 8.380 nan 0.000 0.451 113 S N -1.416 114.274 115.700 -0.016 0.000 2.524 113 S HA 0.130 4.601 4.470 0.002 0.000 0.216 113 S C 0.265 174.634 174.600 -0.385 0.000 0.987 113 S CA -0.117 57.965 58.200 -0.197 0.000 0.909 113 S CB 0.013 63.053 63.200 -0.266 0.000 0.781 113 S HN 0.116 nan 8.310 nan 0.000 0.521 114 Y N 0.885 121.236 120.300 0.085 0.000 2.562 114 Y HA 0.533 5.085 4.550 0.002 0.000 0.343 114 Y C 0.655 176.578 175.900 0.038 0.000 1.025 114 Y CA -1.382 56.797 58.100 0.132 0.000 1.082 114 Y CB 1.063 39.684 38.460 0.268 0.000 1.264 114 Y HN -0.080 nan 8.280 nan 0.000 0.478 115 N N 0.600 119.385 118.700 0.142 0.000 2.322 115 N HA 0.055 4.796 4.740 0.002 0.000 0.194 115 N C -1.366 173.729 175.510 -0.693 0.000 1.126 115 N CA 0.388 53.288 53.050 -0.249 0.000 0.845 115 N CB 0.105 38.392 38.487 -0.334 0.000 0.976 115 N HN 0.486 nan 8.380 nan 0.000 0.475 116 Y N -0.293 120.055 120.300 0.079 0.000 2.545 116 Y HA 0.387 4.938 4.550 0.002 0.000 0.348 116 Y C -0.165 175.529 175.900 -0.343 0.000 1.002 116 Y CA -1.191 56.794 58.100 -0.192 0.000 1.039 116 Y CB 1.594 39.829 38.460 -0.375 0.000 1.271 116 Y HN -0.199 nan 8.280 nan 0.000 0.467 117 D N 1.104 121.316 120.400 -0.312 0.000 2.350 117 D HA 0.563 5.204 4.640 0.002 0.000 0.238 117 D C -1.273 174.756 176.300 -0.451 0.000 0.989 117 D CA -0.270 53.578 54.000 -0.254 0.000 0.921 117 D CB 1.993 42.743 40.800 -0.083 0.000 1.297 117 D HN 0.262 nan 8.370 nan 0.000 0.490 118 F N 0.119 120.162 119.950 0.156 0.000 2.588 118 F HA 0.471 4.999 4.527 0.003 0.000 0.310 118 F C 0.272 176.172 175.800 0.167 0.000 1.082 118 F CA -0.880 57.214 58.000 0.157 0.000 0.929 118 F CB 2.462 41.480 39.000 0.030 0.000 1.254 118 F HN -0.046 nan 8.300 nan 0.000 0.455 119 K N 2.021 122.666 120.400 0.409 0.000 2.527 119 K HA 0.613 4.934 4.320 0.002 0.000 0.260 119 K C -1.849 174.884 176.600 0.222 0.000 0.937 119 K CA -0.684 55.766 56.287 0.272 0.000 0.826 119 K CB 1.906 34.581 32.500 0.291 0.000 1.359 119 K HN 0.497 nan 8.250 nan 0.000 0.434 120 I N 2.358 123.012 120.570 0.140 0.000 2.396 120 I HA 0.257 4.429 4.170 0.002 0.000 0.292 120 I C -0.413 175.773 176.117 0.114 0.000 0.999 120 I CA -0.215 61.157 61.300 0.120 0.000 1.310 120 I CB 1.214 39.237 38.000 0.037 0.000 1.404 120 I HN 0.694 nan 8.210 nan 0.000 0.496 121 D N 5.619 126.091 120.400 0.119 0.000 2.646 121 D HA 0.436 5.077 4.640 0.002 0.000 0.245 121 D C -0.710 175.618 176.300 0.046 0.000 1.099 121 D CA -0.476 53.581 54.000 0.095 0.000 0.849 121 D CB 1.536 42.400 40.800 0.107 0.000 1.448 121 D HN 0.130 nan 8.370 nan 0.000 0.489 122 I N 2.911 123.470 120.570 -0.018 0.000 2.312 122 I HA 0.163 4.334 4.170 0.002 0.000 0.291 122 I C 0.180 176.176 176.117 -0.201 0.000 1.031 122 I CA -0.375 60.793 61.300 -0.220 0.000 1.293 122 I CB 0.809 38.444 38.000 -0.609 0.000 1.403 122 I HN 0.445 nan 8.210 nan 0.000 0.484 123 D N 6.351 126.653 120.400 -0.165 0.000 2.522 123 D HA 0.075 4.717 4.640 0.002 0.000 0.218 123 D C 0.856 177.057 176.300 -0.164 0.000 1.149 123 D CA -0.344 53.590 54.000 -0.109 0.000 0.981 123 D CB 0.203 40.928 40.800 -0.126 0.000 1.041 123 D HN 0.398 nan 8.370 nan 0.000 0.518 124 W N 1.575 122.875 121.300 -0.000 0.000 2.363 124 W HA -0.126 4.535 4.660 0.002 0.000 0.296 124 W C 2.212 178.648 176.519 -0.138 0.000 1.212 124 W CA 0.490 57.827 57.345 -0.013 0.000 1.260 124 W CB 0.077 29.590 29.460 0.088 0.000 1.131 124 W HN 0.359 nan 8.180 nan 0.000 0.530 125 E N -0.004 120.262 120.200 0.109 0.000 2.106 125 E HA -0.133 4.219 4.350 0.002 0.000 0.192 125 E C 1.866 178.413 176.600 -0.089 0.000 0.984 125 E CA 1.714 58.126 56.400 0.020 0.000 0.806 125 E CB -0.356 29.360 29.700 0.027 0.000 0.750 125 E HN -0.042 nan 8.360 nan 0.000 0.458 126 S N 0.387 115.989 115.700 -0.162 0.000 2.593 126 S HA 0.027 4.498 4.470 0.002 0.000 0.217 126 S C -0.244 174.115 174.600 -0.401 0.000 0.966 126 S CA 0.203 58.260 58.200 -0.239 0.000 0.914 126 S CB 0.087 63.141 63.200 -0.242 0.000 0.776 126 S HN 0.266 nan 8.310 nan 0.000 0.523 127 Q N 0.338 119.769 119.800 -0.616 0.000 2.451 127 Q HA -0.155 4.187 4.340 0.002 0.000 0.305 127 Q C -0.415 174.937 176.000 -1.081 0.000 1.345 127 Q CA 0.712 55.714 55.803 -1.335 0.000 0.854 127 Q CB -2.377 25.878 28.738 -0.805 0.000 1.162 127 Q HN 0.584 nan 8.270 nan 0.000 0.440 128 V N -4.547 114.952 119.914 -0.691 0.000 3.040 128 V HA 0.817 4.938 4.120 0.002 0.000 0.312 128 V C -0.044 176.068 176.094 0.029 0.000 1.115 128 V CA -1.076 61.077 62.300 -0.246 0.000 0.998 128 V CB 2.817 34.294 31.823 -0.576 0.000 1.042 128 V HN -0.033 nan 8.190 nan 0.000 0.433 129 V N 3.658 123.748 119.914 0.293 0.000 2.347 129 V HA 0.568 4.689 4.120 0.002 0.000 0.280 129 V C 0.289 176.650 176.094 0.446 0.000 1.021 129 V CA -0.441 62.051 62.300 0.320 0.000 0.847 129 V CB 0.991 33.023 31.823 0.349 0.000 0.990 129 V HN 0.945 nan 8.190 nan 0.000 0.444 130 R N 3.620 124.293 120.500 0.288 0.000 2.474 130 R HA 0.568 4.909 4.340 0.002 0.000 0.295 130 R C -0.871 175.608 176.300 0.299 0.000 0.980 130 R CA -0.958 55.313 56.100 0.285 0.000 0.934 130 R CB 1.896 32.287 30.300 0.152 0.000 1.101 130 R HN 0.514 nan 8.270 nan 0.000 0.469 131 L N 2.733 124.133 121.223 0.295 0.000 2.283 131 L HA 0.188 4.530 4.340 0.002 0.000 0.287 131 L C -0.392 176.551 176.870 0.122 0.000 1.073 131 L CA 0.305 55.294 54.840 0.248 0.000 0.822 131 L CB 0.662 42.871 42.059 0.250 0.000 1.186 131 L HN 0.517 nan 8.230 nan 0.000 0.436 132 E N 3.985 124.243 120.200 0.097 0.000 2.249 132 E HA 0.459 4.811 4.350 0.002 0.000 0.280 132 E C -1.081 175.408 176.600 -0.186 0.000 1.016 132 E CA -0.635 55.707 56.400 -0.097 0.000 0.830 132 E CB 1.854 31.505 29.700 -0.083 0.000 1.081 132 E HN 0.410 nan 8.360 nan 0.000 0.395 133 V N 4.102 123.727 119.914 -0.483 0.000 2.540 133 V HA 0.432 4.553 4.120 0.002 0.000 0.302 133 V C -0.812 174.868 176.094 -0.691 0.000 1.035 133 V CA -0.782 61.157 62.300 -0.602 0.000 0.873 133 V CB 0.649 31.971 31.823 -0.835 0.000 0.992 133 V HN 0.519 nan 8.190 nan 0.000 0.428 134 F N 2.399 122.162 119.950 -0.312 0.000 2.532 134 F HA 0.570 5.098 4.527 0.002 0.000 0.321 134 F C 0.316 176.065 175.800 -0.086 0.000 1.089 134 F CA -0.939 56.970 58.000 -0.152 0.000 0.926 134 F CB 1.686 40.607 39.000 -0.131 0.000 1.168 134 F HN 0.678 nan 8.300 nan 0.000 0.459 135 D N 1.148 121.641 120.400 0.154 0.000 2.433 135 D HA 0.162 4.803 4.640 0.002 0.000 0.255 135 D C 0.565 176.866 176.300 0.002 0.000 1.226 135 D CA -0.530 53.499 54.000 0.049 0.000 1.015 135 D CB 0.767 41.603 40.800 0.059 0.000 1.091 135 D HN 0.192 nan 8.370 nan 0.000 0.527 136 K N -0.647 119.705 120.400 -0.080 0.000 2.504 136 K HA -0.043 4.279 4.320 0.002 0.000 0.195 136 K C 0.946 177.527 176.600 -0.032 0.000 1.036 136 K CA 0.613 56.861 56.287 -0.065 0.000 0.984 136 K CB -0.128 32.317 32.500 -0.092 0.000 0.788 136 K HN 0.440 nan 8.250 nan 0.000 0.488 137 Q N 0.603 120.398 119.800 -0.009 0.000 2.247 137 Q HA 0.034 4.375 4.340 0.002 0.000 0.205 137 Q C -0.635 175.382 176.000 0.029 0.000 0.896 137 Q CA 0.049 55.856 55.803 0.006 0.000 0.950 137 Q CB 0.275 29.019 28.738 0.010 0.000 1.054 137 Q HN 0.119 nan 8.270 nan 0.000 0.482 138 D N -0.985 119.443 120.400 0.046 0.000 3.012 138 D HA -0.178 4.464 4.640 0.002 0.000 0.222 138 D C -0.578 175.831 176.300 0.183 0.000 1.167 138 D CA 0.568 54.621 54.000 0.088 0.000 0.854 138 D CB -0.921 39.891 40.800 0.019 0.000 1.107 138 D HN 0.300 nan 8.370 nan 0.000 0.421 139 I N 1.016 121.675 120.570 0.149 0.000 2.396 139 I HA 0.112 4.283 4.170 0.002 0.000 0.289 139 I C 1.261 177.437 176.117 0.098 0.000 1.056 139 I CA -0.100 61.269 61.300 0.115 0.000 1.365 139 I CB 0.821 38.859 38.000 0.064 0.000 1.407 139 I HN -0.021 nan 8.210 nan 0.000 0.509 140 M N 7.704 127.306 119.600 0.002 0.000 2.341 140 M HA 0.143 4.625 4.480 0.002 0.000 0.336 140 M C 1.104 177.265 176.300 -0.231 0.000 1.489 140 M CA -0.030 55.042 55.300 -0.380 0.000 1.278 140 M CB 0.376 32.722 32.600 -0.422 0.000 1.657 140 M HN 0.559 nan 8.290 nan 0.000 0.455 141 I N -0.013 120.424 120.570 -0.222 0.000 3.427 141 I HA 0.308 4.480 4.170 0.002 0.000 0.288 141 I C -0.138 175.922 176.117 -0.094 0.000 1.249 141 I CA 0.194 61.438 61.300 -0.093 0.000 1.421 141 I CB 0.240 38.240 38.000 -0.000 0.000 1.086 141 I HN 0.396 nan 8.210 nan 0.000 0.448 142 D N 1.736 122.030 120.400 -0.176 0.000 2.871 142 D HA 0.151 4.793 4.640 0.002 0.000 0.209 142 D C -1.033 175.184 176.300 -0.138 0.000 1.292 142 D CA -0.482 53.457 54.000 -0.102 0.000 0.869 142 D CB 1.110 41.898 40.800 -0.019 0.000 1.663 142 D HN 0.255 nan 8.370 nan 0.000 0.557 143 N N 1.295 119.954 118.700 -0.069 0.000 2.387 143 N HA 0.031 4.772 4.740 0.002 0.000 0.259 143 N C 0.522 176.054 175.510 0.036 0.000 1.369 143 N CA 0.022 53.054 53.050 -0.031 0.000 0.867 143 N CB 0.091 38.554 38.487 -0.040 0.000 1.341 143 N HN 0.163 nan 8.380 nan 0.000 0.495 144 S N -1.086 114.632 115.700 0.031 0.000 2.436 144 S HA 0.077 4.548 4.470 0.002 0.000 0.228 144 S C 0.667 175.285 174.600 0.029 0.000 1.014 144 S CA 0.033 58.263 58.200 0.050 0.000 0.950 144 S CB -0.279 62.928 63.200 0.012 0.000 0.784 144 S HN 0.039 nan 8.310 nan 0.000 0.504 145 V N 3.534 123.438 119.914 -0.016 0.000 2.488 145 V HA 0.497 4.619 4.120 0.002 0.000 0.277 145 V C -0.294 175.749 176.094 -0.085 0.000 1.046 145 V CA -0.536 61.673 62.300 -0.150 0.000 0.986 145 V CB -0.363 31.370 31.823 -0.151 0.000 0.989 145 V HN 0.619 nan 8.190 nan 0.000 0.475 146 Y N 2.762 122.901 120.300 -0.268 0.000 2.638 146 Y HA 0.684 5.236 4.550 0.002 0.000 0.335 146 Y C -1.598 174.155 175.900 -0.244 0.000 1.155 146 Y CA -2.292 55.729 58.100 -0.132 0.000 1.046 146 Y CB 1.273 39.744 38.460 0.018 0.000 1.303 146 Y HN 0.493 nan 8.280 nan 0.000 0.460 147 W N 2.993 124.535 121.300 0.404 0.000 2.475 147 W HA 0.502 5.163 4.660 0.002 0.000 0.317 147 W C -0.346 176.395 176.519 0.371 0.000 1.046 147 W CA -0.874 56.663 57.345 0.320 0.000 1.215 147 W CB 2.460 32.082 29.460 0.270 0.000 1.335 147 W HN 0.839 nan 8.180 nan 0.000 0.471 148 S N 1.555 117.562 115.700 0.511 0.000 2.579 148 S HA 0.169 4.641 4.470 0.002 0.000 0.275 148 S C 0.913 175.736 174.600 0.372 0.000 1.345 148 S CA -0.280 58.129 58.200 0.349 0.000 1.031 148 S CB 0.775 64.125 63.200 0.250 0.000 0.892 148 S HN 0.436 nan 8.310 nan 0.000 0.529 149 F N 0.556 120.536 119.950 0.050 0.000 2.161 149 F HA -0.157 4.372 4.527 0.002 0.000 0.300 149 F C 2.068 177.869 175.800 0.002 0.000 1.089 149 F CA 0.948 58.955 58.000 0.011 0.000 1.282 149 F CB -0.144 38.855 39.000 -0.000 0.000 1.010 149 F HN 0.545 nan 8.300 nan 0.000 0.485 150 D N -0.101 120.422 120.400 0.206 0.000 2.144 150 D HA -0.155 4.486 4.640 0.002 0.000 0.199 150 D C 2.341 178.667 176.300 0.043 0.000 0.984 150 D CA 1.631 55.690 54.000 0.099 0.000 0.834 150 D CB -0.484 40.363 40.800 0.078 0.000 0.955 150 D HN 0.239 nan 8.370 nan 0.000 0.465 151 S N 0.177 115.921 115.700 0.072 0.000 2.368 151 S HA -0.099 4.372 4.470 0.002 0.000 0.225 151 S C 2.201 176.748 174.600 -0.088 0.000 1.030 151 S CA 0.628 58.845 58.200 0.028 0.000 0.999 151 S CB -0.648 62.619 63.200 0.112 0.000 0.844 151 S HN 0.243 nan 8.310 nan 0.000 0.459 152 L N 0.906 122.077 121.223 -0.087 0.000 2.109 152 L HA -0.048 4.293 4.340 0.002 0.000 0.207 152 L C 3.137 179.796 176.870 -0.351 0.000 1.086 152 L CA 1.597 56.257 54.840 -0.300 0.000 0.760 152 L CB -0.675 41.256 42.059 -0.213 0.000 0.910 152 L HN 0.416 nan 8.230 nan 0.000 0.437 153 Q N 0.630 120.320 119.800 -0.182 0.000 2.096 153 Q HA -0.263 4.079 4.340 0.002 0.000 0.204 153 Q C 2.083 177.977 176.000 -0.178 0.000 0.982 153 Q CA 2.045 57.758 55.803 -0.150 0.000 0.850 153 Q CB -0.156 28.548 28.738 -0.058 0.000 0.901 153 Q HN 0.447 nan 8.270 nan 0.000 0.422 154 N N -1.097 117.505 118.700 -0.164 0.000 2.120 154 N HA -0.202 4.540 4.740 0.002 0.000 0.188 154 N C 1.640 177.007 175.510 -0.238 0.000 1.024 154 N CA 1.135 54.093 53.050 -0.154 0.000 0.852 154 N CB 0.078 38.504 38.487 -0.102 0.000 1.003 154 N HN 0.321 nan 8.380 nan 0.000 0.424 155 Q N 0.881 120.434 119.800 -0.411 0.000 2.084 155 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 155 Q C 2.411 178.085 176.000 -0.544 0.000 0.978 155 Q CA 0.804 56.238 55.803 -0.615 0.000 0.844 155 Q CB -0.404 27.527 28.738 -1.346 0.000 0.898 155 Q HN 0.490 nan 8.270 nan 0.000 0.426 156 L N 0.830 121.740 121.223 -0.521 0.000 2.017 156 L HA -0.215 4.126 4.340 0.002 0.000 0.208 156 L C 1.997 178.777 176.870 -0.149 0.000 1.073 156 L CA 1.190 55.881 54.840 -0.248 0.000 0.745 156 L CB -0.497 41.464 42.059 -0.162 0.000 0.894 156 L HN 0.111 nan 8.230 nan 0.000 0.432 157 D N 0.125 120.435 120.400 -0.151 0.000 2.123 157 D HA -0.193 4.449 4.640 0.002 0.000 0.196 157 D C 2.190 178.429 176.300 -0.101 0.000 0.992 157 D CA 1.341 55.275 54.000 -0.110 0.000 0.833 157 D CB -0.031 40.712 40.800 -0.095 0.000 0.954 157 D HN 0.259 nan 8.370 nan 0.000 0.455 158 K N -0.339 119.993 120.400 -0.113 0.000 2.186 158 K HA 0.016 4.338 4.320 0.002 0.000 0.202 158 K C 1.468 178.032 176.600 -0.061 0.000 1.052 158 K CA 0.611 56.848 56.287 -0.083 0.000 0.965 158 K CB 0.443 32.893 32.500 -0.083 0.000 0.746 158 K HN -0.092 nan 8.250 nan 0.000 0.457 159 K N 0.022 120.386 120.400 -0.060 0.000 2.435 159 K HA 0.213 4.534 4.320 0.002 0.000 0.199 159 K C 0.602 177.220 176.600 0.031 0.000 1.153 159 K CA 0.012 56.298 56.287 -0.001 0.000 0.974 159 K CB 0.431 32.956 32.500 0.042 0.000 0.997 159 K HN 0.036 nan 8.250 nan 0.000 0.547 160 L N 2.195 123.428 121.223 0.016 0.000 2.485 160 L HA 0.037 4.378 4.340 0.002 0.000 0.275 160 L C 0.288 177.161 176.870 0.004 0.000 1.207 160 L CA 0.598 55.474 54.840 0.061 0.000 0.855 160 L CB 0.331 42.423 42.059 0.055 0.000 1.114 160 L HN -0.079 nan 8.230 nan 0.000 0.485 161 K N 2.238 122.680 120.400 0.069 0.000 2.395 161 K HA 0.411 4.732 4.320 0.002 0.000 0.247 161 K C -1.255 175.409 176.600 0.107 0.000 0.973 161 K CA -0.924 55.385 56.287 0.036 0.000 0.828 161 K CB 1.773 34.335 32.500 0.103 0.000 1.272 161 K HN 0.169 nan 8.250 nan 0.000 0.439 162 Y N 1.050 121.475 120.300 0.209 0.000 2.597 162 Y HA 0.111 4.662 4.550 0.003 0.000 0.336 162 Y C 0.478 176.521 175.900 0.239 0.000 1.216 162 Y CA 0.185 58.425 58.100 0.233 0.000 1.463 162 Y CB 0.250 38.814 38.460 0.174 0.000 1.303 162 Y HN 0.224 nan 8.280 nan 0.000 0.576 163 I N 1.877 122.715 120.570 0.445 0.000 2.647 163 I HA 0.626 4.797 4.170 0.002 0.000 0.295 163 I C -0.850 175.368 176.117 0.167 0.000 1.078 163 I CA -0.921 60.515 61.300 0.226 0.000 1.048 163 I CB 2.162 40.219 38.000 0.095 0.000 1.239 163 I HN 0.634 nan 8.210 nan 0.000 0.421 164 A N 5.439 128.283 122.820 0.039 0.000 2.330 164 A HA 0.801 5.122 4.320 0.002 0.000 0.313 164 A C -1.014 176.464 177.584 -0.175 0.000 1.124 164 A CA -0.539 51.460 52.037 -0.064 0.000 0.774 164 A CB 1.218 20.145 19.000 -0.120 0.000 1.198 164 A HN 0.402 nan 8.150 nan 0.000 0.465 165 V N 4.692 124.485 119.914 -0.203 0.000 2.370 165 V HA 0.523 4.645 4.120 0.002 0.000 0.283 165 V C 0.116 175.976 176.094 -0.389 0.000 1.023 165 V CA -0.189 61.896 62.300 -0.358 0.000 0.857 165 V CB 0.648 32.200 31.823 -0.452 0.000 0.985 165 V HN 0.826 nan 8.190 nan 0.000 0.443 166 I N 2.501 122.856 120.570 -0.358 0.000 3.108 166 I HA 1.021 5.193 4.170 0.002 0.000 0.312 166 I C -0.171 175.966 176.117 0.033 0.000 1.095 166 I CA -0.569 60.618 61.300 -0.188 0.000 1.000 166 I CB 2.671 40.420 38.000 -0.419 0.000 1.229 166 I HN 0.608 nan 8.210 nan 0.000 0.454 167 S N 2.050 117.826 115.700 0.128 0.000 2.588 167 S HA 0.976 5.448 4.470 0.002 0.000 0.275 167 S C -0.834 173.808 174.600 0.071 0.000 1.130 167 S CA -0.376 57.894 58.200 0.117 0.000 0.855 167 S CB 1.832 65.112 63.200 0.133 0.000 1.116 167 S HN 1.490 nan 8.310 nan 0.000 0.472 168 A N 0.857 123.662 122.820 -0.025 0.000 2.606 168 A HA 0.779 5.101 4.320 0.002 0.000 0.293 168 A C -1.084 176.469 177.584 -0.053 0.000 1.082 168 A CA -0.885 51.062 52.037 -0.150 0.000 0.685 168 A CB 1.197 19.916 19.000 -0.469 0.000 1.284 168 A HN 0.851 nan 8.150 nan 0.000 0.408 169 E N 0.429 120.599 120.200 -0.049 0.000 2.250 169 E HA 0.603 4.955 4.350 0.002 0.000 0.269 169 E C -0.176 176.626 176.600 0.337 0.000 1.018 169 E CA -0.411 56.055 56.400 0.111 0.000 0.873 169 E CB 1.646 31.394 29.700 0.079 0.000 1.134 169 E HN 0.736 nan 8.360 nan 0.000 0.403 170 S N 0.997 116.946 115.700 0.415 0.000 2.599 170 S HA 0.710 5.182 4.470 0.002 0.000 0.287 170 S C -0.874 173.863 174.600 0.229 0.000 1.105 170 S CA -1.020 57.430 58.200 0.417 0.000 0.899 170 S CB 2.034 65.402 63.200 0.280 0.000 1.100 170 S HN 0.596 nan 8.310 nan 0.000 0.482 171 K N 0.230 120.635 120.400 0.007 0.000 2.555 171 K HA 0.630 4.951 4.320 0.002 0.000 0.279 171 K C -1.707 174.829 176.600 -0.107 0.000 0.986 171 K CA -1.101 55.084 56.287 -0.169 0.000 0.880 171 K CB 1.174 33.362 32.500 -0.521 0.000 1.474 171 K HN 0.496 nan 8.250 nan 0.000 0.433 172 I N 1.504 122.018 120.570 -0.094 0.000 2.404 172 I HA 0.375 4.547 4.170 0.002 0.000 0.293 172 I C -0.654 175.429 176.117 -0.056 0.000 0.992 172 I CA -0.345 60.933 61.300 -0.036 0.000 1.149 172 I CB 1.481 39.456 38.000 -0.041 0.000 1.315 172 I HN 0.731 nan 8.210 nan 0.000 0.446 173 E N 5.038 125.259 120.200 0.035 0.000 2.274 173 E HA 0.271 4.622 4.350 0.002 0.000 0.269 173 E C -0.765 175.869 176.600 0.057 0.000 0.891 173 E CA -0.513 55.873 56.400 -0.024 0.000 0.784 173 E CB 1.524 31.108 29.700 -0.194 0.000 1.225 173 E HN 0.610 nan 8.360 nan 0.000 0.412 174 N N 3.146 121.848 118.700 0.004 0.000 2.738 174 N HA -0.245 4.497 4.740 0.002 0.000 0.249 174 N C 0.102 175.621 175.510 0.015 0.000 1.047 174 N CA 0.861 53.918 53.050 0.011 0.000 0.707 174 N CB -0.647 37.853 38.487 0.022 0.000 0.937 174 N HN 0.841 nan 8.380 nan 0.000 0.545 175 E N -1.691 118.509 120.200 0.000 0.000 3.673 175 E HA -0.305 4.047 4.350 0.002 0.000 0.309 175 E C -0.943 175.638 176.600 -0.033 0.000 0.819 175 E CA 1.526 57.917 56.400 -0.015 0.000 1.111 175 E CB -0.250 29.441 29.700 -0.015 0.000 1.561 175 E HN 0.568 nan 8.360 nan 0.000 0.450 176 K N 0.704 121.091 120.400 -0.022 0.000 2.207 176 K HA 0.423 4.744 4.320 0.002 0.000 0.255 176 K C -0.454 176.008 176.600 -0.229 0.000 0.941 176 K CA -0.785 55.419 56.287 -0.139 0.000 0.825 176 K CB 1.900 34.304 32.500 -0.160 0.000 1.119 176 K HN -0.072 nan 8.250 nan 0.000 0.430 177 K N 2.322 122.489 120.400 -0.388 0.000 2.130 177 K HA 0.327 4.648 4.320 0.002 0.000 0.268 177 K C -1.448 174.784 176.600 -0.612 0.000 0.983 177 K CA -0.444 55.628 56.287 -0.359 0.000 0.893 177 K CB 0.658 32.984 32.500 -0.290 0.000 1.066 177 K HN 0.428 nan 8.250 nan 0.000 0.450 178 Y N 1.723 121.886 120.300 -0.228 0.000 2.492 178 Y HA 0.341 4.893 4.550 0.002 0.000 0.346 178 Y C -1.081 174.814 175.900 -0.007 0.000 0.997 178 Y CA -0.733 57.332 58.100 -0.058 0.000 1.025 178 Y CB 1.579 40.048 38.460 0.016 0.000 1.263 178 Y HN 0.449 nan 8.280 nan 0.000 0.454 179 Y N 1.100 121.669 120.300 0.448 0.000 2.468 179 Y HA 0.549 5.101 4.550 0.003 0.000 0.342 179 Y C -0.290 175.615 175.900 0.008 0.000 1.021 179 Y CA -1.196 57.020 58.100 0.193 0.000 1.079 179 Y CB 2.340 40.759 38.460 -0.068 0.000 1.226 179 Y HN 0.368 nan 8.280 nan 0.000 0.460 180 K N 3.032 123.286 120.400 -0.243 0.000 2.545 180 K HA 0.375 4.697 4.320 0.002 0.000 0.252 180 K C -2.005 174.315 176.600 -0.466 0.000 0.948 180 K CA -0.606 55.322 56.287 -0.598 0.000 0.827 180 K CB 0.838 32.457 32.500 -1.468 0.000 1.128 180 K HN 0.605 nan 8.250 nan 0.000 0.429 181 Y N 3.205 123.510 120.300 0.007 0.000 2.359 181 Y HA 0.093 4.644 4.550 0.002 0.000 0.334 181 Y C 1.351 177.246 175.900 -0.009 0.000 1.058 181 Y CA -0.287 57.848 58.100 0.058 0.000 1.244 181 Y CB 0.862 39.451 38.460 0.216 0.000 1.187 181 Y HN 0.650 nan 8.280 nan 0.000 0.510 182 N N 1.097 119.845 118.700 0.080 0.000 2.135 182 N HA -0.063 4.679 4.740 0.002 0.000 0.186 182 N C 0.038 175.586 175.510 0.063 0.000 1.027 182 N CA 1.217 54.285 53.050 0.030 0.000 0.849 182 N CB 0.066 38.557 38.487 0.006 0.000 1.002 182 N HN 0.628 nan 8.380 nan 0.000 0.425 183 S N -1.628 114.131 115.700 0.099 0.000 2.636 183 S HA 0.741 5.213 4.470 0.002 0.000 0.266 183 S C -1.829 172.814 174.600 0.071 0.000 1.147 183 S CA -0.868 57.381 58.200 0.081 0.000 0.815 183 S CB 1.896 65.130 63.200 0.056 0.000 1.119 183 S HN 0.266 nan 8.310 nan 0.000 0.470 184 A N 0.928 123.772 122.820 0.041 0.000 2.398 184 A HA 0.797 5.118 4.320 0.002 0.000 0.301 184 A C -1.367 176.223 177.584 0.011 0.000 1.041 184 A CA -0.829 51.192 52.037 -0.026 0.000 0.711 184 A CB 0.948 19.910 19.000 -0.065 0.000 1.240 184 A HN 0.722 nan 8.150 nan 0.000 0.420 185 N N 1.076 119.782 118.700 0.010 0.000 2.485 185 N HA 0.464 5.205 4.740 0.002 0.000 0.243 185 N C -0.971 174.563 175.510 0.040 0.000 0.987 185 N CA -0.202 52.874 53.050 0.044 0.000 0.940 185 N CB 1.460 39.997 38.487 0.082 0.000 1.122 185 N HN 0.542 nan 8.380 nan 0.000 0.509 186 L N 4.115 125.374 121.223 0.060 0.000 2.262 186 L HA 0.471 4.813 4.340 0.002 0.000 0.288 186 L C -1.013 175.958 176.870 0.169 0.000 1.035 186 L CA -0.767 54.129 54.840 0.094 0.000 0.820 186 L CB -0.111 41.965 42.059 0.029 0.000 1.204 186 L HN 0.402 nan 8.230 nan 0.000 0.424 187 F N 4.113 124.116 119.950 0.088 0.000 2.467 187 F HA 0.386 4.914 4.527 0.002 0.000 0.362 187 F C 1.045 176.955 175.800 0.184 0.000 1.090 187 F CA 0.560 58.621 58.000 0.101 0.000 1.202 187 F CB 1.022 40.063 39.000 0.069 0.000 1.113 187 F HN 0.715 nan 8.300 nan 0.000 0.541 188 T N 0.326 114.554 114.554 -0.543 0.000 2.975 188 T HA 0.286 4.637 4.350 0.002 0.000 0.261 188 T C -0.497 173.810 174.700 -0.655 0.000 0.984 188 T CA 0.067 61.956 62.100 -0.352 0.000 0.911 188 T CB -0.072 68.815 68.868 0.031 0.000 1.127 188 T HN 0.575 nan 8.240 nan 0.000 0.514 189 D N -0.432 119.388 120.400 -0.966 0.000 2.685 189 D HA 0.556 5.197 4.640 0.002 0.000 0.236 189 D C -2.350 173.768 176.300 -0.303 0.000 1.233 189 D CA -0.567 53.120 54.000 -0.520 0.000 0.760 189 D CB 1.981 42.644 40.800 -0.229 0.000 1.410 189 D HN 0.204 nan 8.370 nan 0.000 0.439 190 L N 2.180 123.393 121.223 -0.017 0.000 2.470 190 L HA 0.675 5.016 4.340 0.002 0.000 0.268 190 L C -0.406 176.507 176.870 0.071 0.000 0.964 190 L CA -0.192 54.741 54.840 0.154 0.000 0.839 190 L CB 1.813 44.065 42.059 0.322 0.000 1.276 190 L HN 0.566 nan 8.230 nan 0.000 0.403 191 T N 0.958 115.551 114.554 0.064 0.000 2.882 191 T HA 0.245 4.597 4.350 0.002 0.000 0.287 191 T C 1.139 175.841 174.700 0.003 0.000 1.014 191 T CA 0.044 62.161 62.100 0.028 0.000 1.049 191 T CB 1.522 70.414 68.868 0.041 0.000 1.001 191 T HN 0.506 nan 8.240 nan 0.000 0.525 192 V N 1.450 121.332 119.914 -0.054 0.000 2.407 192 V HA -0.162 3.960 4.120 0.002 0.000 0.248 192 V C 2.539 178.528 176.094 -0.175 0.000 1.055 192 V CA 2.005 64.208 62.300 -0.161 0.000 1.049 192 V CB -0.903 30.774 31.823 -0.244 0.000 0.662 192 V HN 0.931 nan 8.190 nan 0.000 0.455 193 Q N -0.052 119.732 119.800 -0.026 0.000 2.084 193 Q HA -0.135 4.207 4.340 0.002 0.000 0.202 193 Q C 2.460 178.577 176.000 0.194 0.000 0.978 193 Q CA 2.224 58.118 55.803 0.152 0.000 0.844 193 Q CB -0.461 28.397 28.738 0.201 0.000 0.898 193 Q HN 0.635 nan 8.270 nan 0.000 0.426 194 S N 0.238 116.024 115.700 0.144 0.000 2.387 194 S HA -0.075 4.396 4.470 0.002 0.000 0.226 194 S C 1.701 176.382 174.600 0.135 0.000 1.026 194 S CA 0.702 59.033 58.200 0.219 0.000 0.972 194 S CB -0.275 63.070 63.200 0.241 0.000 0.814 194 S HN 0.308 nan 8.310 nan 0.000 0.477 195 L N 1.432 122.669 121.223 0.023 0.000 2.012 195 L HA -0.140 4.202 4.340 0.002 0.000 0.210 195 L C 2.225 179.041 176.870 -0.091 0.000 1.073 195 L CA 1.854 56.651 54.840 -0.071 0.000 0.748 195 L CB -0.842 41.176 42.059 -0.068 0.000 0.891 195 L HN 0.317 nan 8.230 nan 0.000 0.431 196 C N -0.445 118.799 119.300 -0.093 0.000 2.440 196 C HA -0.069 4.393 4.460 0.002 0.000 0.278 196 C C 2.753 177.810 174.990 0.111 0.000 1.295 196 C CA 0.665 59.614 59.018 -0.115 0.000 1.738 196 C CB -1.102 26.374 27.740 -0.440 0.000 1.987 196 C HN 0.512 nan 8.230 nan 0.000 0.492 197 R N 0.615 121.283 120.500 0.280 0.000 2.081 197 R HA -0.086 4.255 4.340 0.002 0.000 0.235 197 R C 2.463 178.893 176.300 0.216 0.000 1.131 197 R CA 1.676 57.975 56.100 0.333 0.000 0.960 197 R CB -0.732 29.780 30.300 0.353 0.000 0.856 197 R HN 0.633 nan 8.270 nan 0.000 0.436 198 G N 1.082 109.891 108.800 0.014 0.000 2.408 198 G HA2 -0.207 3.755 3.960 0.002 0.000 0.217 198 G HA3 -0.207 3.755 3.960 0.002 0.000 0.217 198 G C 1.446 176.246 174.900 -0.166 0.000 1.150 198 G CA 0.472 45.364 45.100 -0.347 0.000 0.776 198 G HN 0.157 nan 8.290 nan 0.000 0.542 199 I N 0.556 121.062 120.570 -0.107 0.000 2.179 199 I HA -0.159 4.012 4.170 0.002 0.000 0.242 199 I C 2.753 178.873 176.117 0.004 0.000 1.088 199 I CA 1.283 62.542 61.300 -0.068 0.000 1.357 199 I CB -0.290 37.668 38.000 -0.071 0.000 1.051 199 I HN 0.239 nan 8.210 nan 0.000 0.409 200 E N 0.832 121.074 120.200 0.070 0.000 2.118 200 E HA -0.225 4.126 4.350 0.002 0.000 0.195 200 E C 1.658 178.320 176.600 0.102 0.000 0.992 200 E CA 1.221 57.691 56.400 0.117 0.000 0.804 200 E CB -0.251 29.575 29.700 0.210 0.000 0.741 200 E HN 0.490 nan 8.360 nan 0.000 0.458 201 N N -0.478 118.290 118.700 0.113 0.000 2.512 201 N HA -0.044 4.697 4.740 0.002 0.000 0.183 201 N C 1.164 176.720 175.510 0.077 0.000 1.073 201 N CA 1.108 54.229 53.050 0.118 0.000 0.911 201 N CB 0.591 39.199 38.487 0.202 0.000 0.964 201 N HN 0.339 nan 8.380 nan 0.000 0.447 202 G N 0.367 109.190 108.800 0.038 0.000 2.157 202 G HA2 -0.230 3.731 3.960 0.002 0.000 0.248 202 G HA3 -0.230 3.731 3.960 0.002 0.000 0.248 202 G C 0.415 175.310 174.900 -0.008 0.000 0.979 202 G CA 0.386 45.491 45.100 0.009 0.000 0.650 202 G HN 0.275 nan 8.290 nan 0.000 0.529 203 D N -0.098 120.297 120.400 -0.008 0.000 2.346 203 D HA 0.218 4.859 4.640 0.002 0.000 0.206 203 D C 1.311 177.534 176.300 -0.128 0.000 1.001 203 D CA 0.569 54.553 54.000 -0.027 0.000 0.871 203 D CB 0.532 41.383 40.800 0.084 0.000 0.943 203 D HN 0.544 nan 8.370 nan 0.000 0.518 204 I N 1.238 121.702 120.570 -0.177 0.000 2.465 204 I HA 0.233 4.404 4.170 0.002 0.000 0.291 204 I C -0.104 175.901 176.117 -0.187 0.000 1.014 204 I CA -0.870 60.307 61.300 -0.205 0.000 1.093 204 I CB 1.816 39.663 38.000 -0.256 0.000 1.267 204 I HN -0.458 nan 8.210 nan 0.000 0.431 205 K N 4.987 125.260 120.400 -0.211 0.000 2.208 205 K HA 0.631 4.953 4.320 0.002 0.000 0.247 205 K C -0.911 175.455 176.600 -0.390 0.000 0.953 205 K CA -0.876 55.269 56.287 -0.238 0.000 0.837 205 K CB 2.679 35.070 32.500 -0.181 0.000 1.131 205 K HN 0.252 nan 8.250 nan 0.000 0.431 206 V N 2.088 121.732 119.914 -0.451 0.000 2.313 206 V HA 0.116 4.237 4.120 0.002 0.000 0.278 206 V C -0.393 175.449 176.094 -0.419 0.000 1.017 206 V CA -0.800 61.080 62.300 -0.700 0.000 0.823 206 V CB 1.230 32.577 31.823 -0.794 0.000 1.010 206 V HN 0.575 nan 8.190 nan 0.000 0.443 207 D N 5.660 125.844 120.400 -0.359 0.000 2.456 207 D HA 0.320 4.961 4.640 0.002 0.000 0.219 207 D C -0.112 176.107 176.300 -0.135 0.000 1.126 207 D CA -0.219 53.672 54.000 -0.181 0.000 0.890 207 D CB 0.843 41.572 40.800 -0.118 0.000 1.025 207 D HN 0.426 nan 8.370 nan 0.000 0.511 208 I N 3.622 124.122 120.570 -0.117 0.000 2.396 208 I HA 0.203 4.374 4.170 0.002 0.000 0.289 208 I C 1.019 177.099 176.117 -0.062 0.000 1.056 208 I CA -0.168 61.073 61.300 -0.098 0.000 1.365 208 I CB 0.850 38.750 38.000 -0.168 0.000 1.407 208 I HN 0.104 nan 8.210 nan 0.000 0.509 209 R N 8.070 128.485 120.500 -0.140 0.000 2.718 209 R HA 0.454 4.796 4.340 0.002 0.000 0.266 209 R C -1.456 174.684 176.300 -0.268 0.000 1.776 209 R CA -0.417 55.488 56.100 -0.324 0.000 1.567 209 R CB 0.513 30.518 30.300 -0.491 0.000 1.336 209 R HN 0.617 nan 8.270 nan 0.000 0.619 210 I N 2.804 123.260 120.570 -0.190 0.000 2.328 210 I HA 0.401 4.573 4.170 0.002 0.000 0.287 210 I C 0.808 176.835 176.117 -0.150 0.000 1.012 210 I CA -0.676 60.525 61.300 -0.165 0.000 1.195 210 I CB 1.793 39.733 38.000 -0.099 0.000 1.350 210 I HN 0.459 nan 8.210 nan 0.000 0.464 211 G N 4.288 112.955 108.800 -0.222 0.000 2.795 211 G HA2 0.866 4.827 3.960 0.002 0.000 0.267 211 G HA3 0.866 4.827 3.960 0.002 0.000 0.267 211 G C -1.228 173.601 174.900 -0.117 0.000 1.362 211 G CA -0.650 44.353 45.100 -0.161 0.000 1.048 211 G HN 0.710 nan 8.290 nan 0.000 0.547 212 A N -1.396 121.388 122.820 -0.060 0.000 2.422 212 A HA 0.645 4.967 4.320 0.002 0.000 0.302 212 A C -1.431 176.124 177.584 -0.050 0.000 1.041 212 A CA -0.678 51.331 52.037 -0.045 0.000 0.708 212 A CB 0.885 19.912 19.000 0.045 0.000 1.257 212 A HN 0.505 nan 8.150 nan 0.000 0.414 213 Y N 3.023 123.333 120.300 0.016 0.000 2.610 213 Y HA 0.078 4.629 4.550 0.003 0.000 0.332 213 Y C 2.063 177.883 175.900 -0.132 0.000 1.201 213 Y CA 1.044 59.066 58.100 -0.131 0.000 1.465 213 Y CB 0.466 38.800 38.460 -0.209 0.000 1.283 213 Y HN 0.819 nan 8.280 nan 0.000 0.563 214 H N -0.606 118.453 119.070 -0.019 0.000 2.562 214 H HA 0.251 4.808 4.556 0.002 0.000 0.267 214 H C -0.000 175.191 175.328 -0.228 0.000 0.959 214 H CA 0.584 56.466 56.048 -0.276 0.000 1.204 214 H CB 0.397 29.671 29.762 -0.814 0.000 1.430 214 H HN 0.440 nan 8.280 nan 0.000 0.545 215 S N -0.881 114.624 115.700 -0.324 0.000 2.671 215 S HA 0.624 5.096 4.470 0.002 0.000 0.277 215 S C 0.267 174.753 174.600 -0.190 0.000 1.165 215 S CA -0.220 57.865 58.200 -0.190 0.000 0.822 215 S CB 2.709 65.822 63.200 -0.145 0.000 1.150 215 S HN 0.835 nan 8.310 nan 0.000 0.479 216 G N 1.294 110.014 108.800 -0.134 0.000 2.615 216 G HA2 -0.167 3.795 3.960 0.002 0.000 0.218 216 G HA3 -0.167 3.795 3.960 0.002 0.000 0.218 216 G C 0.142 174.968 174.900 -0.122 0.000 1.339 216 G CA 0.034 45.051 45.100 -0.138 0.000 0.884 216 G HN 0.812 nan 8.290 nan 0.000 0.559 217 K N 0.129 120.450 120.400 -0.132 0.000 2.211 217 K HA -0.007 4.314 4.320 0.002 0.000 0.203 217 K C 2.041 178.567 176.600 -0.124 0.000 1.050 217 K CA 1.424 57.646 56.287 -0.110 0.000 0.945 217 K CB -0.060 32.378 32.500 -0.103 0.000 0.732 217 K HN 0.429 nan 8.250 nan 0.000 0.451 218 K N 1.858 122.138 120.400 -0.200 0.000 2.458 218 K HA 0.001 4.322 4.320 0.002 0.000 0.194 218 K C 0.290 176.850 176.600 -0.065 0.000 1.024 218 K CA -0.053 56.113 56.287 -0.201 0.000 1.108 218 K CB 0.155 32.334 32.500 -0.535 0.000 0.846 218 K HN 0.097 nan 8.250 nan 0.000 0.518 219 K N 0.748 121.109 120.400 -0.065 0.000 2.504 219 K HA -0.116 4.205 4.320 0.002 0.000 0.278 219 K C 0.746 177.367 176.600 0.035 0.000 1.025 219 K CA 1.167 57.446 56.287 -0.013 0.000 1.093 219 K CB 0.055 32.533 32.500 -0.038 0.000 0.873 219 K HN 0.287 nan 8.250 nan 0.000 0.483 220 G N 2.779 111.621 108.800 0.070 0.000 2.199 220 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 220 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 220 G C -0.199 174.748 174.900 0.078 0.000 0.982 220 G CA 0.418 45.560 45.100 0.070 0.000 0.632 220 G HN 0.625 nan 8.290 nan 0.000 0.529 221 K N 0.647 121.118 120.400 0.119 0.000 2.106 221 K HA 0.504 4.825 4.320 0.002 0.000 0.246 221 K C 0.262 176.941 176.600 0.132 0.000 0.987 221 K CA -0.377 55.984 56.287 0.123 0.000 0.904 221 K CB 0.709 33.290 32.500 0.135 0.000 1.071 221 K HN 0.083 nan 8.250 nan 0.000 0.453 222 T N 1.656 116.255 114.554 0.075 0.000 2.902 222 T HA -0.046 4.306 4.350 0.002 0.000 0.301 222 T C -0.075 174.596 174.700 -0.049 0.000 1.012 222 T CA 0.411 62.513 62.100 0.003 0.000 1.151 222 T CB -0.265 68.602 68.868 -0.001 0.000 0.946 222 T HN 0.432 nan 8.240 nan 0.000 0.542 223 H N 2.656 121.482 119.070 -0.407 0.000 2.762 223 H HA 0.409 4.967 4.556 0.003 0.000 0.310 223 H C -1.388 173.660 175.328 -0.467 0.000 1.004 223 H CA -0.814 54.820 56.048 -0.690 0.000 1.267 223 H CB 0.682 29.700 29.762 -1.239 0.000 1.437 223 H HN 0.529 nan 8.280 nan 0.000 0.498 224 D N 3.209 123.408 120.400 -0.336 0.000 2.936 224 D HA 0.111 4.752 4.640 0.002 0.000 0.238 224 D C -0.302 175.837 176.300 -0.268 0.000 1.248 224 D CA -0.452 53.346 54.000 -0.337 0.000 0.903 224 D CB 1.153 41.867 40.800 -0.142 0.000 1.544 224 D HN 0.752 nan 8.370 nan 0.000 0.543 225 H N 1.931 120.947 119.070 -0.090 0.000 2.539 225 H HA 0.495 5.052 4.556 0.002 0.000 0.269 225 H C 0.757 176.100 175.328 0.025 0.000 0.980 225 H CA 0.222 56.261 56.048 -0.014 0.000 1.152 225 H CB 0.742 30.485 29.762 -0.031 0.000 1.407 225 H HN 0.563 nan 8.280 nan 0.000 0.564 226 G N 0.444 109.306 108.800 0.103 0.000 2.885 226 G HA2 -0.183 3.779 3.960 0.002 0.000 0.685 226 G HA3 -0.183 3.779 3.960 0.002 0.000 0.685 226 G C -0.426 174.550 174.900 0.126 0.000 1.216 226 G CA -0.893 44.293 45.100 0.144 0.000 0.790 226 G HN 0.069 nan 8.290 nan 0.000 0.631 227 T N 1.527 116.192 114.554 0.185 0.000 2.902 227 T HA 0.530 4.881 4.350 0.002 0.000 0.301 227 T C 0.975 175.720 174.700 0.074 0.000 1.012 227 T CA 1.100 63.272 62.100 0.121 0.000 1.151 227 T CB 1.027 70.058 68.868 0.272 0.000 0.946 227 T HN 1.729 nan 8.240 nan 0.000 0.542 228 A N 3.521 126.286 122.820 -0.091 0.000 2.301 228 A HA 0.696 5.017 4.320 0.002 0.000 0.312 228 A C -0.641 176.736 177.584 -0.344 0.000 1.182 228 A CA -0.624 51.347 52.037 -0.109 0.000 0.826 228 A CB 0.215 19.162 19.000 -0.089 0.000 1.134 228 A HN 0.709 nan 8.150 nan 0.000 0.501 229 F N 2.104 121.735 119.950 -0.532 0.000 2.361 229 F HA 0.499 5.027 4.527 0.002 0.000 0.364 229 F C 0.865 176.387 175.800 -0.463 0.000 1.120 229 F CA 0.054 57.684 58.000 -0.617 0.000 1.102 229 F CB 1.384 39.750 39.000 -1.057 0.000 1.183 229 F HN 0.538 nan 8.300 nan 0.000 0.476 230 R N 3.867 124.223 120.500 -0.240 0.000 2.750 230 R HA 0.814 5.155 4.340 0.002 0.000 0.281 230 R C -1.410 174.790 176.300 -0.166 0.000 0.972 230 R CA -1.079 54.912 56.100 -0.182 0.000 0.912 230 R CB 3.183 33.389 30.300 -0.158 0.000 1.187 230 R HN 0.691 nan 8.270 nan 0.000 0.464 231 I N 1.036 121.522 120.570 -0.140 0.000 2.775 231 I HA 0.200 4.371 4.170 0.002 0.000 0.295 231 I C -1.043 175.015 176.117 -0.098 0.000 1.287 231 I CA -0.840 60.384 61.300 -0.127 0.000 1.029 231 I CB 2.281 40.191 38.000 -0.151 0.000 1.282 231 I HN 0.635 nan 8.210 nan 0.000 0.426 232 N N 6.726 125.384 118.700 -0.070 0.000 2.458 232 N HA -0.013 4.729 4.740 0.002 0.000 0.258 232 N C 0.598 176.074 175.510 -0.057 0.000 1.219 232 N CA 0.239 53.258 53.050 -0.051 0.000 0.902 232 N CB 1.308 39.779 38.487 -0.026 0.000 1.076 232 N HN 0.883 nan 8.380 nan 0.000 0.455 233 M N 3.105 122.665 119.600 -0.067 0.000 2.175 233 M HA -0.111 4.370 4.480 0.002 0.000 0.264 233 M C 1.369 177.626 176.300 -0.071 0.000 1.063 233 M CA 1.333 56.578 55.300 -0.092 0.000 1.119 233 M CB 0.026 32.569 32.600 -0.096 0.000 1.377 233 M HN 0.548 nan 8.290 nan 0.000 0.415 234 E N 0.601 120.780 120.200 -0.035 0.000 2.077 234 E HA -0.251 4.100 4.350 0.002 0.000 0.193 234 E C 1.907 178.523 176.600 0.027 0.000 0.989 234 E CA 1.308 57.709 56.400 0.001 0.000 0.800 234 E CB -0.284 29.433 29.700 0.028 0.000 0.746 234 E HN 0.538 nan 8.360 nan 0.000 0.452 235 K N 0.679 121.099 120.400 0.034 0.000 2.152 235 K HA -0.158 4.163 4.320 0.002 0.000 0.206 235 K C 2.134 178.826 176.600 0.154 0.000 1.048 235 K CA 0.492 56.835 56.287 0.094 0.000 0.933 235 K CB -0.150 32.403 32.500 0.089 0.000 0.721 235 K HN -0.025 nan 8.250 nan 0.000 0.447 236 L N 1.211 122.468 121.223 0.058 0.000 2.187 236 L HA -0.134 4.207 4.340 0.002 0.000 0.213 236 L C 1.499 178.435 176.870 0.110 0.000 1.100 236 L CA 1.550 56.413 54.840 0.038 0.000 0.765 236 L CB -0.228 41.706 42.059 -0.207 0.000 0.904 236 L HN 0.225 nan 8.230 nan 0.000 0.437 237 L N -0.751 120.521 121.223 0.082 0.000 2.362 237 L HA -0.158 4.183 4.340 0.002 0.000 0.219 237 L C 2.384 179.297 176.870 0.072 0.000 1.134 237 L CA 1.182 56.084 54.840 0.102 0.000 0.807 237 L CB -0.618 41.492 42.059 0.085 0.000 0.927 237 L HN 0.466 nan 8.230 nan 0.000 0.447 238 E N -0.047 120.177 120.200 0.040 0.000 2.158 238 E HA -0.178 4.174 4.350 0.002 0.000 0.191 238 E C 1.736 178.171 176.600 -0.276 0.000 0.982 238 E CA 1.052 57.364 56.400 -0.148 0.000 0.823 238 E CB 0.101 29.644 29.700 -0.263 0.000 0.766 238 E HN 0.520 nan 8.360 nan 0.000 0.468 239 Y N -0.316 120.026 120.300 0.070 0.000 2.524 239 Y HA 0.306 4.857 4.550 0.002 0.000 0.270 239 Y C 1.302 177.282 175.900 0.134 0.000 1.094 239 Y CA 0.221 58.373 58.100 0.086 0.000 1.276 239 Y CB 0.559 39.063 38.460 0.073 0.000 1.130 239 Y HN 0.003 nan 8.280 nan 0.000 0.536 240 G N 0.127 109.132 108.800 0.342 0.000 2.528 240 G HA2 0.303 4.265 3.960 0.002 0.000 0.289 240 G HA3 0.303 4.265 3.960 0.002 0.000 0.289 240 G C -1.051 173.969 174.900 0.201 0.000 1.192 240 G CA -0.435 44.909 45.100 0.407 0.000 0.921 240 G HN 0.005 nan 8.290 nan 0.000 0.512 241 E N -0.603 119.635 120.200 0.064 0.000 2.290 241 E HA 0.371 4.722 4.350 0.002 0.000 0.277 241 E C -0.588 176.021 176.600 0.015 0.000 1.035 241 E CA -0.045 56.356 56.400 0.003 0.000 0.873 241 E CB 0.935 30.598 29.700 -0.063 0.000 1.029 241 E HN 0.143 nan 8.360 nan 0.000 0.419 242 V N 5.091 125.039 119.914 0.056 0.000 2.623 242 V HA 0.355 4.476 4.120 0.002 0.000 0.304 242 V C -0.648 175.477 176.094 0.051 0.000 1.054 242 V CA -1.036 61.314 62.300 0.085 0.000 0.882 242 V CB 1.979 33.875 31.823 0.122 0.000 1.002 242 V HN 0.542 nan 8.190 nan 0.000 0.424 243 K N 2.867 123.294 120.400 0.045 0.000 2.213 243 K HA 0.637 4.958 4.320 0.002 0.000 0.270 243 K C -0.801 175.817 176.600 0.029 0.000 1.002 243 K CA -0.313 55.989 56.287 0.026 0.000 0.868 243 K CB 1.779 34.284 32.500 0.009 0.000 1.093 243 K HN 0.466 nan 8.250 nan 0.000 0.454 244 V N 5.720 125.649 119.914 0.026 0.000 2.383 244 V HA 0.386 4.508 4.120 0.002 0.000 0.275 244 V C -0.033 176.071 176.094 0.017 0.000 1.036 244 V CA -0.597 61.720 62.300 0.028 0.000 0.889 244 V CB 0.634 32.474 31.823 0.028 0.000 0.985 244 V HN 0.606 nan 8.190 nan 0.000 0.459 245 I N 6.038 126.619 120.570 0.019 0.000 2.355 245 I HA 0.574 4.745 4.170 0.002 0.000 0.288 245 I C -0.208 175.925 176.117 0.027 0.000 0.999 245 I CA -0.354 60.954 61.300 0.014 0.000 1.163 245 I CB 1.720 39.724 38.000 0.006 0.000 1.316 245 I HN 0.440 nan 8.210 nan 0.000 0.454 246 V N 0.000 119.926 119.914 0.021 0.000 2.409 246 V HA 0.000 4.121 4.120 0.002 0.000 0.244 246 V CA 0.000 62.314 62.300 0.023 0.000 1.235 246 V CB 0.000 31.831 31.823 0.013 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556