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 3ah2_1_B DATA FIRST_RESID 4 DATA SEQUENCE TNANDLRNNE VFFISPSNNT NKVLDKISQS EVKLWNKLSG ANQKWRLIYD DATA SEQUENCE TNKQAYKIKV MDNTSLILTW NAPLSSVSVK TDTNGDNQYW YLLQNYISRN DATA SEQUENCE VIIRNYMNPN LVLQYNIDDT LMVSTQTSSS NQFFKFSNCI YEALNNRNCK DATA SEQUENCE LQTQLNSDRF LSKNLNSQII VLWQWFDSSR QKWIIEYNET KSAYTLKCQE DATA SEQUENCE NNRYLTWIQN SNNYVETYQS TDSLIQYWNI NYLDNDASKY ILYNLQDTNR DATA SEQUENCE VLDVYNSQIA NGTHVIVDSY HGNTNQQWII NLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.655 174.700 -0.075 0.000 1.109 4 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 4 T CB 0.000 68.755 68.868 -0.188 0.000 0.612 5 N N 1.711 120.400 118.700 -0.017 0.000 2.270 5 N HA 0.286 5.026 4.740 0.000 0.000 0.198 5 N C 1.618 177.082 175.510 -0.076 0.000 1.117 5 N CA 0.711 53.763 53.050 0.003 0.000 0.845 5 N CB 0.099 38.635 38.487 0.081 0.000 0.980 5 N HN 0.608 nan 8.380 nan 0.000 0.486 6 A N 0.745 123.332 122.820 -0.388 0.000 2.067 6 A HA -0.052 4.269 4.320 0.000 0.000 0.219 6 A C 1.498 178.869 177.584 -0.355 0.000 1.158 6 A CA 0.827 52.410 52.037 -0.756 0.000 0.661 6 A CB -0.325 17.505 19.000 -1.950 0.000 0.801 6 A HN 0.354 nan 8.150 nan 0.000 0.452 7 N N 0.858 119.450 118.700 -0.180 0.000 2.270 7 N HA 0.035 4.775 4.740 0.000 0.000 0.198 7 N C -0.848 174.783 175.510 0.201 0.000 1.117 7 N CA 0.010 53.129 53.050 0.116 0.000 0.845 7 N CB 0.079 38.631 38.487 0.109 0.000 0.980 7 N HN 0.361 nan 8.380 nan 0.000 0.486 8 D N 0.609 121.072 120.400 0.104 0.000 2.400 8 D HA 0.023 4.663 4.640 0.000 0.000 0.238 8 D C 0.905 177.271 176.300 0.110 0.000 1.157 8 D CA 0.105 54.147 54.000 0.070 0.000 0.889 8 D CB 1.262 42.100 40.800 0.063 0.000 1.199 8 D HN 0.050 nan 8.370 nan 0.000 0.436 9 L N 2.452 123.636 121.223 -0.065 0.000 2.511 9 L HA 0.109 4.449 4.340 0.000 0.000 0.239 9 L C 0.953 177.858 176.870 0.059 0.000 1.400 9 L CA 0.028 54.746 54.840 -0.203 0.000 1.226 9 L CB -0.589 41.196 42.059 -0.458 0.000 1.475 9 L HN -0.013 nan 8.230 nan 0.000 0.428 10 R N 0.565 121.194 120.500 0.215 0.000 2.490 10 R HA 0.086 4.426 4.340 0.000 0.000 0.280 10 R C 0.341 176.804 176.300 0.271 0.000 1.077 10 R CA -0.724 55.494 56.100 0.195 0.000 1.065 10 R CB 0.475 30.877 30.300 0.170 0.000 1.003 10 R HN 0.201 nan 8.270 nan 0.000 0.470 11 N N 1.639 120.452 118.700 0.188 0.000 2.412 11 N HA -0.123 4.617 4.740 0.000 0.000 0.254 11 N C -0.294 175.328 175.510 0.186 0.000 1.232 11 N CA 0.989 54.171 53.050 0.221 0.000 0.880 11 N CB 0.142 38.704 38.487 0.124 0.000 1.076 11 N HN 0.734 nan 8.380 nan 0.000 0.458 12 N N -1.082 117.749 118.700 0.218 0.000 2.936 12 N HA -0.206 4.534 4.740 0.000 0.000 0.236 12 N C -1.155 174.438 175.510 0.138 0.000 0.930 12 N CA 0.739 53.881 53.050 0.154 0.000 0.966 12 N CB -0.499 38.027 38.487 0.065 0.000 1.090 12 N HN 0.613 nan 8.380 nan 0.000 0.592 13 E N 0.666 120.974 120.200 0.180 0.000 2.349 13 E HA 0.368 4.718 4.350 0.000 0.000 0.262 13 E C -0.014 176.572 176.600 -0.023 0.000 1.088 13 E CA -0.198 56.215 56.400 0.022 0.000 0.899 13 E CB 1.472 31.138 29.700 -0.056 0.000 1.044 13 E HN -0.002 nan 8.360 nan 0.000 0.420 14 V N 3.007 122.735 119.914 -0.310 0.000 2.513 14 V HA 0.455 4.575 4.120 0.000 0.000 0.299 14 V C -0.585 175.208 176.094 -0.502 0.000 1.035 14 V CA -0.545 61.660 62.300 -0.158 0.000 0.889 14 V CB 0.617 32.499 31.823 0.099 0.000 0.988 14 V HN 0.443 nan 8.190 nan 0.000 0.440 15 F N 2.739 122.728 119.950 0.065 0.000 2.588 15 F HA 0.661 5.189 4.527 0.000 0.000 0.314 15 F C -0.438 175.325 175.800 -0.063 0.000 1.069 15 F CA -0.786 57.229 58.000 0.025 0.000 0.931 15 F CB 1.715 40.836 39.000 0.201 0.000 1.260 15 F HN 0.264 nan 8.300 nan 0.000 0.465 16 F N 2.760 122.906 119.950 0.327 0.000 2.410 16 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 16 F C 0.176 175.995 175.800 0.032 0.000 1.106 16 F CA -0.741 57.387 58.000 0.213 0.000 1.163 16 F CB 0.562 39.655 39.000 0.155 0.000 1.129 16 F HN 0.108 nan 8.300 nan 0.000 0.516 17 I N 2.833 123.441 120.570 0.063 0.000 2.355 17 I HA 0.330 4.500 4.170 0.000 0.000 0.288 17 I C -0.395 175.659 176.117 -0.106 0.000 0.999 17 I CA -0.116 60.960 61.300 -0.373 0.000 1.163 17 I CB 1.187 38.690 38.000 -0.828 0.000 1.316 17 I HN 0.471 nan 8.210 nan 0.000 0.454 18 S N 7.190 122.879 115.700 -0.018 0.000 2.566 18 S HA 0.565 5.035 4.470 0.000 0.000 0.298 18 S C -2.578 172.021 174.600 -0.002 0.000 1.083 18 S CA -1.333 56.873 58.200 0.010 0.000 0.978 18 S CB 2.046 65.243 63.200 -0.005 0.000 1.073 18 S HN 0.351 nan 8.310 nan 0.000 0.491 19 P HA 0.073 nan 4.420 nan 0.000 0.267 19 P C 0.715 177.850 177.300 -0.273 0.000 1.200 19 P CA -0.004 62.686 63.100 -0.683 0.000 0.772 19 P CB 0.456 31.357 31.700 -1.332 0.000 0.855 20 S N 2.165 117.788 115.700 -0.129 0.000 2.419 20 S HA -0.213 4.257 4.470 0.000 0.000 0.235 20 S C 1.245 175.840 174.600 -0.009 0.000 1.019 20 S CA 1.425 59.627 58.200 0.003 0.000 0.982 20 S CB -1.181 62.075 63.200 0.094 0.000 0.789 20 S HN 0.588 nan 8.310 nan 0.000 0.490 21 N N 1.450 120.141 118.700 -0.015 0.000 2.398 21 N HA 0.092 4.832 4.740 0.000 0.000 0.188 21 N C -0.176 175.308 175.510 -0.043 0.000 1.122 21 N CA 0.113 53.161 53.050 -0.003 0.000 0.866 21 N CB -0.438 38.079 38.487 0.049 0.000 0.970 21 N HN 0.437 nan 8.380 nan 0.000 0.462 22 N N -0.709 117.939 118.700 -0.087 0.000 2.793 22 N HA 0.042 4.782 4.740 0.000 0.000 0.251 22 N C -0.238 175.221 175.510 -0.085 0.000 1.308 22 N CA -0.133 52.865 53.050 -0.087 0.000 0.781 22 N CB 0.828 39.250 38.487 -0.108 0.000 1.439 22 N HN -0.034 nan 8.380 nan 0.000 0.562 23 T N 1.204 115.727 114.554 -0.051 0.000 2.977 23 T HA -0.095 4.255 4.350 0.000 0.000 0.271 23 T C 1.166 175.827 174.700 -0.065 0.000 1.105 23 T CA 1.655 63.733 62.100 -0.037 0.000 1.116 23 T CB -0.094 68.768 68.868 -0.011 0.000 0.878 23 T HN 0.512 nan 8.240 nan 0.000 0.509 24 N N -0.233 118.425 118.700 -0.070 0.000 2.398 24 N HA 0.085 4.825 4.740 0.000 0.000 0.188 24 N C -0.162 175.303 175.510 -0.075 0.000 1.122 24 N CA 0.182 53.185 53.050 -0.079 0.000 0.866 24 N CB 0.178 38.626 38.487 -0.065 0.000 0.970 24 N HN 0.063 nan 8.380 nan 0.000 0.462 25 K N 0.269 120.623 120.400 -0.077 0.000 2.244 25 K HA 0.430 4.750 4.320 0.000 0.000 0.260 25 K C -1.284 175.298 176.600 -0.030 0.000 0.951 25 K CA -0.840 55.410 56.287 -0.061 0.000 0.826 25 K CB 1.519 33.953 32.500 -0.109 0.000 1.108 25 K HN -0.019 nan 8.250 nan 0.000 0.433 26 V N 1.233 121.175 119.914 0.047 0.000 3.007 26 V HA 0.576 4.696 4.120 0.000 0.000 0.311 26 V C -0.837 175.354 176.094 0.162 0.000 1.120 26 V CA -1.432 60.929 62.300 0.101 0.000 0.980 26 V CB 1.671 33.582 31.823 0.147 0.000 1.033 26 V HN 0.619 nan 8.190 nan 0.000 0.429 27 L N 2.996 124.294 121.223 0.125 0.000 2.559 27 L HA 0.482 4.822 4.340 0.000 0.000 0.274 27 L C -0.238 176.890 176.870 0.430 0.000 1.205 27 L CA 1.329 56.236 54.840 0.112 0.000 0.907 27 L CB -0.114 41.759 42.059 -0.309 0.000 1.153 27 L HN 1.028 nan 8.230 nan 0.000 0.490 28 D N 4.445 125.071 120.400 0.376 0.000 2.788 28 D HA 0.143 4.783 4.640 0.000 0.000 0.247 28 D C -1.012 175.448 176.300 0.266 0.000 1.236 28 D CA -0.604 53.587 54.000 0.318 0.000 0.898 28 D CB 1.345 42.267 40.800 0.203 0.000 1.401 28 D HN 0.556 nan 8.370 nan 0.000 0.549 29 K N 4.822 125.349 120.400 0.212 0.000 2.278 29 K HA 0.151 4.471 4.320 0.000 0.000 0.289 29 K C 1.362 177.941 176.600 -0.036 0.000 1.080 29 K CA -0.207 56.144 56.287 0.106 0.000 0.934 29 K CB 0.004 32.504 32.500 -0.002 0.000 1.093 29 K HN 0.567 nan 8.250 nan 0.000 0.459 30 I N 0.330 120.879 120.570 -0.034 0.000 3.603 30 I HA 0.059 4.229 4.170 0.000 0.000 0.297 30 I C 0.283 176.339 176.117 -0.102 0.000 1.269 30 I CA -0.307 60.905 61.300 -0.147 0.000 1.361 30 I CB 0.204 38.115 38.000 -0.148 0.000 1.063 30 I HN 0.429 nan 8.210 nan 0.000 0.448 31 S N -0.531 115.145 115.700 -0.041 0.000 2.790 31 S HA 0.327 4.798 4.470 0.000 0.000 0.292 31 S C 0.287 174.878 174.600 -0.014 0.000 1.197 31 S CA -0.715 57.467 58.200 -0.029 0.000 0.851 31 S CB 1.313 64.510 63.200 -0.004 0.000 1.217 31 S HN 0.223 nan 8.310 nan 0.000 0.526 32 Q N 0.444 120.239 119.800 -0.009 0.000 2.364 32 Q HA -0.006 4.334 4.340 0.000 0.000 0.209 32 Q C 1.371 177.381 176.000 0.017 0.000 0.977 32 Q CA 1.490 57.291 55.803 -0.004 0.000 0.885 32 Q CB -0.154 28.581 28.738 -0.005 0.000 0.941 32 Q HN 0.821 nan 8.270 nan 0.000 0.464 33 S N -2.120 113.599 115.700 0.031 0.000 2.684 33 S HA 0.153 4.623 4.470 0.000 0.000 0.268 33 S C 0.009 174.653 174.600 0.073 0.000 1.075 33 S CA -0.548 57.683 58.200 0.051 0.000 1.184 33 S CB 0.600 63.826 63.200 0.043 0.000 1.129 33 S HN 0.079 nan 8.310 nan 0.000 0.630 34 E N 1.827 122.068 120.200 0.069 0.000 2.191 34 E HA 0.597 4.947 4.350 0.000 0.000 0.274 34 E C -0.871 175.796 176.600 0.110 0.000 0.948 34 E CA -0.952 55.500 56.400 0.087 0.000 0.802 34 E CB 2.461 32.207 29.700 0.077 0.000 1.137 34 E HN 0.352 nan 8.360 nan 0.000 0.397 35 V N -0.533 119.457 119.914 0.128 0.000 2.604 35 V HA 0.668 4.788 4.120 0.000 0.000 0.305 35 V C -0.626 175.551 176.094 0.138 0.000 1.043 35 V CA -0.730 61.661 62.300 0.151 0.000 0.888 35 V CB 1.528 33.433 31.823 0.136 0.000 0.995 35 V HN 0.572 nan 8.190 nan 0.000 0.429 36 K N 3.569 124.074 120.400 0.175 0.000 2.509 36 K HA 0.642 4.962 4.320 0.000 0.000 0.266 36 K C -1.240 175.495 176.600 0.225 0.000 0.987 36 K CA -1.019 55.388 56.287 0.199 0.000 0.868 36 K CB 2.745 35.405 32.500 0.267 0.000 1.421 36 K HN 0.693 nan 8.250 nan 0.000 0.444 37 L N 1.507 122.843 121.223 0.187 0.000 2.456 37 L HA 0.220 4.560 4.340 0.000 0.000 0.272 37 L C -0.313 176.715 176.870 0.263 0.000 1.189 37 L CA 0.154 55.094 54.840 0.167 0.000 0.846 37 L CB 0.279 42.374 42.059 0.061 0.000 1.111 37 L HN 0.480 nan 8.230 nan 0.000 0.475 38 W N 2.857 124.171 121.300 0.023 0.000 3.107 38 W HA 0.262 4.922 4.660 0.000 0.000 0.331 38 W C -0.723 175.792 176.519 -0.006 0.000 1.204 38 W CA -0.889 56.466 57.345 0.017 0.000 1.184 38 W CB 1.921 31.401 29.460 0.034 0.000 1.421 38 W HN 0.444 nan 8.180 nan 0.000 0.544 39 N N 3.394 122.021 118.700 -0.122 0.000 2.293 39 N HA -0.103 4.637 4.740 0.000 0.000 0.253 39 N C -0.168 175.438 175.510 0.159 0.000 1.248 39 N CA 0.715 53.762 53.050 -0.004 0.000 0.845 39 N CB 0.507 38.951 38.487 -0.072 0.000 1.073 39 N HN 0.174 nan 8.380 nan 0.000 0.464 40 K N 2.348 122.768 120.400 0.033 0.000 2.416 40 K HA 0.068 4.388 4.320 0.000 0.000 0.283 40 K C 0.495 177.092 176.600 -0.005 0.000 1.037 40 K CA 0.157 56.425 56.287 -0.031 0.000 0.995 40 K CB 0.266 32.662 32.500 -0.173 0.000 0.938 40 K HN 0.504 nan 8.250 nan 0.000 0.475 41 L N 2.482 123.718 121.223 0.021 0.000 2.920 41 L HA 0.094 4.434 4.340 0.000 0.000 0.257 41 L C 0.157 177.044 176.870 0.028 0.000 1.150 41 L CA -0.224 54.638 54.840 0.035 0.000 0.959 41 L CB 0.513 42.615 42.059 0.072 0.000 1.321 41 L HN 0.781 nan 8.230 nan 0.000 0.555 42 S N 0.486 116.201 115.700 0.024 0.000 3.521 42 S HA -0.159 4.311 4.470 0.000 0.000 0.328 42 S C 0.787 175.502 174.600 0.191 0.000 1.165 42 S CA 0.496 58.815 58.200 0.199 0.000 0.941 42 S CB -1.760 61.551 63.200 0.184 0.000 0.951 42 S HN 0.639 nan 8.310 nan 0.000 0.539 43 G N -0.151 108.710 108.800 0.102 0.000 2.528 43 G HA2 0.626 4.586 3.960 0.000 0.000 0.289 43 G HA3 0.626 4.586 3.960 0.000 0.000 0.289 43 G C 0.922 175.794 174.900 -0.047 0.000 1.192 43 G CA -0.164 44.939 45.100 0.004 0.000 0.921 43 G HN 0.653 nan 8.290 nan 0.000 0.512 44 A N 0.122 122.853 122.820 -0.148 0.000 2.067 44 A HA -0.075 4.245 4.320 0.000 0.000 0.219 44 A C 1.933 179.337 177.584 -0.300 0.000 1.158 44 A CA 1.613 53.497 52.037 -0.254 0.000 0.661 44 A CB -0.595 18.232 19.000 -0.289 0.000 0.801 44 A HN 0.799 nan 8.150 nan 0.000 0.452 45 N N -0.849 117.706 118.700 -0.241 0.000 2.521 45 N HA -0.061 4.679 4.740 0.000 0.000 0.188 45 N C 1.107 176.464 175.510 -0.255 0.000 1.146 45 N CA 0.685 53.560 53.050 -0.291 0.000 0.893 45 N CB -0.129 38.230 38.487 -0.213 0.000 0.975 45 N HN 0.598 nan 8.380 nan 0.000 0.451 46 Q N -0.432 119.293 119.800 -0.127 0.000 2.198 46 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 46 Q C -0.566 175.489 176.000 0.092 0.000 0.848 46 Q CA 0.033 55.911 55.803 0.126 0.000 0.974 46 Q CB 0.570 29.472 28.738 0.274 0.000 1.115 46 Q HN 0.325 nan 8.270 nan 0.000 0.494 47 K N 0.297 120.475 120.400 -0.369 0.000 2.270 47 K HA 0.407 4.727 4.320 0.000 0.000 0.255 47 K C -1.504 174.734 176.600 -0.603 0.000 0.936 47 K CA -0.429 55.639 56.287 -0.366 0.000 0.809 47 K CB 1.369 33.652 32.500 -0.362 0.000 1.131 47 K HN -0.064 nan 8.250 nan 0.000 0.427 48 W N 2.178 123.470 121.300 -0.014 0.000 2.715 48 W HA 0.388 5.049 4.660 0.001 0.000 0.331 48 W C -0.188 176.418 176.519 0.145 0.000 1.031 48 W CA -0.747 56.627 57.345 0.048 0.000 1.237 48 W CB 1.327 30.801 29.460 0.024 0.000 1.378 48 W HN 0.342 nan 8.180 nan 0.000 0.454 49 R N 3.383 124.060 120.500 0.296 0.000 2.297 49 R HA 0.556 4.896 4.340 0.000 0.000 0.308 49 R C -0.602 175.904 176.300 0.345 0.000 1.029 49 R CA -0.476 55.796 56.100 0.286 0.000 0.929 49 R CB 0.658 31.067 30.300 0.181 0.000 1.046 49 R HN 0.627 nan 8.270 nan 0.000 0.461 50 L N 5.824 127.290 121.223 0.405 0.000 2.290 50 L HA 0.338 4.678 4.340 0.000 0.000 0.284 50 L C -0.234 176.882 176.870 0.409 0.000 1.078 50 L CA -0.589 54.498 54.840 0.412 0.000 0.815 50 L CB 1.169 43.467 42.059 0.399 0.000 1.162 50 L HN 0.522 nan 8.230 nan 0.000 0.435 51 I N 4.070 124.879 120.570 0.399 0.000 2.405 51 I HA 0.181 4.351 4.170 0.000 0.000 0.280 51 I C -0.337 175.961 176.117 0.301 0.000 1.027 51 I CA -0.555 60.919 61.300 0.289 0.000 1.161 51 I CB 0.871 38.974 38.000 0.171 0.000 1.300 51 I HN 0.450 nan 8.210 nan 0.000 0.463 52 Y N 5.540 125.883 120.300 0.071 0.000 2.309 52 Y HA 0.234 4.784 4.550 -0.000 0.000 0.327 52 Y C 0.354 176.210 175.900 -0.073 0.000 1.172 52 Y CA 0.028 58.011 58.100 -0.195 0.000 1.280 52 Y CB 0.709 38.961 38.460 -0.346 0.000 1.234 52 Y HN 0.494 nan 8.280 nan 0.000 0.512 53 D N 3.677 123.710 120.400 -0.611 0.000 2.381 53 D HA 0.083 4.723 4.640 0.000 0.000 0.235 53 D C 0.680 176.475 176.300 -0.842 0.000 1.068 53 D CA 0.009 53.707 54.000 -0.504 0.000 0.832 53 D CB 1.663 42.253 40.800 -0.349 0.000 1.101 53 D HN 0.825 nan 8.370 nan 0.000 0.515 54 T N 1.239 115.522 114.554 -0.451 0.000 2.951 54 T HA -0.108 4.242 4.350 0.000 0.000 0.268 54 T C 1.318 175.891 174.700 -0.212 0.000 1.073 54 T CA 0.941 62.879 62.100 -0.271 0.000 1.134 54 T CB -0.122 68.737 68.868 -0.014 0.000 0.884 54 T HN 0.359 nan 8.240 nan 0.000 0.479 55 N N 1.180 119.749 118.700 -0.218 0.000 2.135 55 N HA 0.053 4.793 4.740 0.000 0.000 0.186 55 N C 1.954 177.357 175.510 -0.178 0.000 1.027 55 N CA 0.886 53.842 53.050 -0.158 0.000 0.849 55 N CB -0.062 38.341 38.487 -0.140 0.000 1.002 55 N HN 0.394 nan 8.380 nan 0.000 0.425 56 K N 0.716 120.916 120.400 -0.333 0.000 2.366 56 K HA 0.043 4.363 4.320 0.000 0.000 0.198 56 K C -0.173 176.332 176.600 -0.157 0.000 1.044 56 K CA 0.346 56.429 56.287 -0.341 0.000 0.973 56 K CB 0.181 32.121 32.500 -0.934 0.000 0.767 56 K HN 0.183 nan 8.250 nan 0.000 0.475 57 Q N -0.812 118.813 119.800 -0.292 0.000 2.453 57 Q HA -0.220 4.120 4.340 0.000 0.000 0.294 57 Q C -0.668 175.350 176.000 0.029 0.000 1.295 57 Q CA 0.356 56.075 55.803 -0.140 0.000 0.853 57 Q CB -1.617 27.221 28.738 0.166 0.000 1.193 57 Q HN 0.426 nan 8.270 nan 0.000 0.461 58 A N -0.347 122.272 122.820 -0.335 0.000 2.593 58 A HA 0.857 5.177 4.320 0.000 0.000 0.290 58 A C -1.639 175.942 177.584 -0.004 0.000 1.126 58 A CA -0.669 51.341 52.037 -0.045 0.000 0.695 58 A CB 1.291 20.102 19.000 -0.315 0.000 1.290 58 A HN 0.219 nan 8.150 nan 0.000 0.414 59 Y N 0.408 120.878 120.300 0.283 0.000 2.499 59 Y HA 0.520 5.070 4.550 -0.000 0.000 0.347 59 Y C 0.338 176.343 175.900 0.176 0.000 0.987 59 Y CA -0.714 57.560 58.100 0.290 0.000 1.044 59 Y CB 2.170 40.806 38.460 0.293 0.000 1.245 59 Y HN 0.590 nan 8.280 nan 0.000 0.461 60 K N 2.715 123.206 120.400 0.151 0.000 2.118 60 K HA 0.597 4.917 4.320 0.000 0.000 0.264 60 K C -1.099 175.636 176.600 0.225 0.000 1.000 60 K CA -0.458 55.852 56.287 0.038 0.000 0.929 60 K CB 1.175 33.578 32.500 -0.163 0.000 1.021 60 K HN 0.517 nan 8.250 nan 0.000 0.463 61 I N 2.469 123.169 120.570 0.216 0.000 2.466 61 I HA 0.203 4.373 4.170 0.000 0.000 0.279 61 I C -0.538 175.785 176.117 0.344 0.000 1.033 61 I CA -0.583 60.849 61.300 0.221 0.000 1.123 61 I CB 1.391 39.377 38.000 -0.024 0.000 1.237 61 I HN 0.404 nan 8.210 nan 0.000 0.460 62 K N 6.125 126.734 120.400 0.348 0.000 2.265 62 K HA 0.466 4.786 4.320 0.000 0.000 0.267 62 K C -0.646 176.044 176.600 0.149 0.000 0.994 62 K CA -0.523 55.914 56.287 0.251 0.000 0.860 62 K CB 2.123 34.706 32.500 0.139 0.000 1.099 62 K HN 0.371 nan 8.250 nan 0.000 0.448 63 V N 5.324 125.196 119.914 -0.070 0.000 2.963 63 V HA 0.015 4.136 4.120 0.000 0.000 0.306 63 V C 0.596 176.459 176.094 -0.385 0.000 1.077 63 V CA 0.324 62.219 62.300 -0.674 0.000 1.124 63 V CB 0.874 32.214 31.823 -0.805 0.000 0.987 63 V HN 0.899 nan 8.190 nan 0.000 0.487 64 M N 4.253 123.572 119.600 -0.468 0.000 2.576 64 M HA 0.214 4.694 4.480 0.000 0.000 0.322 64 M C 0.757 176.872 176.300 -0.308 0.000 1.184 64 M CA -0.062 55.047 55.300 -0.318 0.000 0.967 64 M CB -0.442 31.960 32.600 -0.328 0.000 1.372 64 M HN 0.883 nan 8.290 nan 0.000 0.509 65 D N 0.109 120.330 120.400 -0.298 0.000 2.319 65 D HA -0.023 4.617 4.640 0.000 0.000 0.230 65 D C 0.659 176.856 176.300 -0.172 0.000 1.094 65 D CA 0.355 54.213 54.000 -0.237 0.000 0.856 65 D CB -0.281 40.380 40.800 -0.232 0.000 0.915 65 D HN 0.441 nan 8.370 nan 0.000 0.517 66 N N -0.888 117.721 118.700 -0.153 0.000 2.994 66 N HA -0.266 4.475 4.740 0.000 0.000 0.221 66 N C 0.801 176.262 175.510 -0.082 0.000 0.900 66 N CA 2.158 55.145 53.050 -0.106 0.000 1.008 66 N CB -2.847 35.582 38.487 -0.096 0.000 1.053 66 N HN 0.292 nan 8.380 nan 0.000 0.580 67 T N -4.309 110.191 114.554 -0.091 0.000 3.067 67 T HA 0.248 4.598 4.350 0.000 0.000 0.261 67 T C 1.076 175.750 174.700 -0.042 0.000 1.110 67 T CA 1.070 63.133 62.100 -0.063 0.000 1.113 67 T CB -0.396 68.434 68.868 -0.063 0.000 0.917 67 T HN 0.802 nan 8.240 nan 0.000 0.499 68 S N 0.372 116.042 115.700 -0.049 0.000 3.270 68 S HA -0.131 4.339 4.470 0.000 0.000 0.293 68 S C 0.300 174.904 174.600 0.007 0.000 1.278 68 S CA 0.516 58.704 58.200 -0.019 0.000 1.038 68 S CB -2.255 60.943 63.200 -0.004 0.000 1.218 68 S HN 0.697 nan 8.310 nan 0.000 0.659 69 L N 1.516 122.742 121.223 0.006 0.000 2.464 69 L HA 0.548 4.888 4.340 0.000 0.000 0.264 69 L C 0.735 177.672 176.870 0.111 0.000 1.199 69 L CA -0.241 54.630 54.840 0.051 0.000 0.818 69 L CB 0.308 42.399 42.059 0.053 0.000 1.102 69 L HN 0.424 nan 8.230 nan 0.000 0.473 70 I N -0.288 120.368 120.570 0.143 0.000 2.740 70 I HA 0.407 4.577 4.170 0.000 0.000 0.303 70 I C -0.579 175.687 176.117 0.249 0.000 1.044 70 I CA -1.202 60.222 61.300 0.206 0.000 1.064 70 I CB 1.980 40.059 38.000 0.132 0.000 1.249 70 I HN 0.313 nan 8.210 nan 0.000 0.433 71 L N 3.903 125.289 121.223 0.271 0.000 2.534 71 L HA 0.303 4.643 4.340 0.000 0.000 0.271 71 L C -0.342 176.795 176.870 0.444 0.000 1.178 71 L CA 1.455 56.416 54.840 0.200 0.000 0.907 71 L CB 0.243 42.197 42.059 -0.175 0.000 1.164 71 L HN 0.793 nan 8.230 nan 0.000 0.482 72 T N 4.928 119.717 114.554 0.391 0.000 2.879 72 T HA 0.196 4.546 4.350 0.000 0.000 0.290 72 T C -1.299 173.670 174.700 0.449 0.000 0.993 72 T CA -0.274 62.050 62.100 0.374 0.000 0.975 72 T CB 0.628 69.612 68.868 0.194 0.000 0.981 72 T HN 0.574 nan 8.240 nan 0.000 0.439 73 W N 3.973 125.399 121.300 0.211 0.000 2.345 73 W HA 0.308 4.969 4.660 0.001 0.000 0.308 73 W C -0.078 176.483 176.519 0.069 0.000 1.273 73 W CA -1.355 56.075 57.345 0.141 0.000 1.243 73 W CB -0.443 29.014 29.460 -0.007 0.000 1.260 73 W HN 0.654 nan 8.180 nan 0.000 0.509 74 N N 5.384 124.093 118.700 0.015 0.000 2.906 74 N HA 0.240 4.980 4.740 0.000 0.000 0.282 74 N C 0.271 175.467 175.510 -0.524 0.000 1.293 74 N CA -0.298 52.640 53.050 -0.186 0.000 1.059 74 N CB 0.011 38.502 38.487 0.006 0.000 1.388 74 N HN 0.505 nan 8.380 nan 0.000 0.533 75 A N 1.872 123.922 122.820 -1.282 0.000 2.587 75 A HA 0.010 4.330 4.320 0.000 0.000 0.235 75 A C -0.743 176.521 177.584 -0.534 0.000 1.044 75 A CA -0.616 50.618 52.037 -1.338 0.000 0.754 75 A CB 0.166 18.078 19.000 -1.813 0.000 0.968 75 A HN 0.321 nan 8.150 nan 0.000 0.509 76 P HA 0.171 nan 4.420 nan 0.000 0.261 76 P C 0.063 177.386 177.300 0.038 0.000 1.268 76 P CA 0.054 63.065 63.100 -0.149 0.000 0.833 76 P CB 0.014 31.679 31.700 -0.058 0.000 1.231 77 L N 0.637 121.866 121.223 0.010 0.000 2.474 77 L HA 0.089 4.429 4.340 0.000 0.000 0.259 77 L C 1.932 179.006 176.870 0.340 0.000 1.232 77 L CA 0.099 55.015 54.840 0.127 0.000 0.821 77 L CB 0.184 42.289 42.059 0.077 0.000 1.108 77 L HN -0.055 nan 8.230 nan 0.000 0.495 78 S N -1.818 114.055 115.700 0.288 0.000 2.558 78 S HA 0.014 4.484 4.470 0.000 0.000 0.217 78 S C 0.718 175.501 174.600 0.305 0.000 0.975 78 S CA -0.135 58.257 58.200 0.319 0.000 0.912 78 S CB -0.240 63.061 63.200 0.169 0.000 0.776 78 S HN 0.686 nan 8.310 nan 0.000 0.526 79 S N 1.648 117.511 115.700 0.272 0.000 2.614 79 S HA 0.624 5.094 4.470 0.000 0.000 0.265 79 S C 0.062 174.846 174.600 0.307 0.000 1.303 79 S CA -0.258 58.078 58.200 0.227 0.000 1.000 79 S CB 1.069 64.361 63.200 0.154 0.000 0.935 79 S HN 0.956 nan 8.310 nan 0.000 0.551 80 V N -1.273 118.785 119.914 0.240 0.000 2.960 80 V HA 0.980 5.100 4.120 0.000 0.000 0.315 80 V C -0.251 175.948 176.094 0.176 0.000 1.087 80 V CA -0.395 62.060 62.300 0.258 0.000 0.982 80 V CB 1.235 33.197 31.823 0.231 0.000 1.039 80 V HN 1.375 nan 8.190 nan 0.000 0.437 81 S N 1.257 117.063 115.700 0.177 0.000 2.705 81 S HA 0.866 5.336 4.470 0.000 0.000 0.280 81 S C -0.605 174.090 174.600 0.158 0.000 1.174 81 S CA -0.266 58.019 58.200 0.142 0.000 0.823 81 S CB 1.376 64.645 63.200 0.115 0.000 1.162 81 S HN 2.178 nan 8.310 nan 0.000 0.487 82 V N -0.779 119.227 119.914 0.153 0.000 2.427 82 V HA 0.810 4.930 4.120 0.000 0.000 0.286 82 V C -0.583 175.580 176.094 0.115 0.000 1.034 82 V CA -0.524 61.877 62.300 0.169 0.000 0.893 82 V CB 0.457 32.402 31.823 0.203 0.000 0.982 82 V HN 0.974 nan 8.190 nan 0.000 0.452 83 K N 1.830 122.295 120.400 0.108 0.000 2.509 83 K HA 0.575 4.895 4.320 0.000 0.000 0.266 83 K C -0.393 176.242 176.600 0.060 0.000 0.987 83 K CA -0.875 55.455 56.287 0.071 0.000 0.868 83 K CB 2.329 34.866 32.500 0.062 0.000 1.421 83 K HN 0.766 nan 8.250 nan 0.000 0.444 84 T N 1.364 115.941 114.554 0.038 0.000 2.946 84 T HA -0.089 4.261 4.350 0.000 0.000 0.312 84 T C -0.112 174.606 174.700 0.029 0.000 1.066 84 T CA 0.301 62.418 62.100 0.029 0.000 1.138 84 T CB 0.136 69.015 68.868 0.018 0.000 1.014 84 T HN 0.430 nan 8.240 nan 0.000 0.544 85 D N 2.249 122.664 120.400 0.025 0.000 2.342 85 D HA 0.073 4.713 4.640 0.000 0.000 0.260 85 D C 1.024 177.333 176.300 0.015 0.000 1.278 85 D CA -0.198 53.811 54.000 0.015 0.000 0.910 85 D CB 0.339 41.146 40.800 0.011 0.000 1.079 85 D HN 0.614 nan 8.370 nan 0.000 0.496 86 T N 0.543 115.106 114.554 0.015 0.000 3.215 86 T HA 0.146 4.496 4.350 0.000 0.000 0.271 86 T C 0.822 175.542 174.700 0.033 0.000 1.012 86 T CA -0.597 61.515 62.100 0.020 0.000 0.899 86 T CB -0.643 68.234 68.868 0.015 0.000 1.089 86 T HN 0.613 nan 8.240 nan 0.000 0.552 87 N N 0.698 119.421 118.700 0.039 0.000 2.725 87 N HA -0.135 4.605 4.740 0.000 0.000 0.249 87 N C 0.450 176.046 175.510 0.143 0.000 1.103 87 N CA 0.346 53.458 53.050 0.103 0.000 0.707 87 N CB -1.112 37.439 38.487 0.107 0.000 1.043 87 N HN 0.779 nan 8.380 nan 0.000 0.553 88 G N 0.073 108.926 108.800 0.089 0.000 2.467 88 G HA2 0.146 4.106 3.960 0.000 0.000 0.257 88 G HA3 0.146 4.106 3.960 0.000 0.000 0.257 88 G C 0.773 175.773 174.900 0.167 0.000 1.227 88 G CA -0.173 44.982 45.100 0.090 0.000 0.835 88 G HN 0.226 nan 8.290 nan 0.000 0.556 89 D N 0.652 121.150 120.400 0.162 0.000 2.149 89 D HA -0.169 4.471 4.640 0.000 0.000 0.198 89 D C 2.300 178.713 176.300 0.188 0.000 0.990 89 D CA 1.395 55.554 54.000 0.266 0.000 0.839 89 D CB 0.081 41.021 40.800 0.233 0.000 0.948 89 D HN 0.603 nan 8.370 nan 0.000 0.460 90 N N 0.679 119.422 118.700 0.072 0.000 2.573 90 N HA -0.165 4.575 4.740 0.000 0.000 0.187 90 N C 0.949 176.403 175.510 -0.093 0.000 1.107 90 N CA 0.577 53.640 53.050 0.023 0.000 0.918 90 N CB -0.303 38.138 38.487 -0.076 0.000 0.966 90 N HN 0.332 nan 8.380 nan 0.000 0.448 91 Q N -1.079 118.679 119.800 -0.069 0.000 2.282 91 Q HA 0.174 4.514 4.340 0.000 0.000 0.206 91 Q C -0.597 175.244 176.000 -0.264 0.000 0.878 91 Q CA -0.076 55.677 55.803 -0.083 0.000 0.944 91 Q CB 0.362 29.070 28.738 -0.051 0.000 1.100 91 Q HN 0.372 nan 8.270 nan 0.000 0.509 92 Y N -0.627 119.466 120.300 -0.344 0.000 2.446 92 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 92 Y C -0.860 174.720 175.900 -0.534 0.000 1.055 92 Y CA -0.793 57.117 58.100 -0.316 0.000 1.101 92 Y CB 1.240 39.417 38.460 -0.471 0.000 1.221 92 Y HN -0.027 nan 8.280 nan 0.000 0.460 93 W N 2.021 123.411 121.300 0.149 0.000 3.097 93 W HA 0.429 5.089 4.660 -0.000 0.000 0.335 93 W C -1.720 174.889 176.519 0.151 0.000 1.114 93 W CA -1.020 56.389 57.345 0.108 0.000 1.231 93 W CB 0.679 30.193 29.460 0.090 0.000 1.388 93 W HN 0.297 nan 8.180 nan 0.000 0.485 94 Y N 3.403 123.982 120.300 0.465 0.000 2.436 94 Y HA 0.334 4.884 4.550 0.001 0.000 0.336 94 Y C 0.502 176.585 175.900 0.306 0.000 1.049 94 Y CA -0.373 57.957 58.100 0.384 0.000 1.294 94 Y CB 0.337 38.961 38.460 0.272 0.000 1.179 94 Y HN 0.095 nan 8.280 nan 0.000 0.520 95 L N 6.326 127.795 121.223 0.411 0.000 2.277 95 L HA 0.416 4.756 4.340 0.000 0.000 0.284 95 L C -0.901 176.019 176.870 0.082 0.000 1.028 95 L CA -0.412 54.468 54.840 0.067 0.000 0.835 95 L CB 0.517 42.330 42.059 -0.409 0.000 1.215 95 L HN 0.469 nan 8.230 nan 0.000 0.425 96 L N 3.869 125.147 121.223 0.090 0.000 2.294 96 L HA 0.399 4.739 4.340 0.000 0.000 0.283 96 L C -0.114 176.789 176.870 0.056 0.000 1.015 96 L CA -0.359 54.538 54.840 0.095 0.000 0.831 96 L CB 1.604 43.739 42.059 0.127 0.000 1.217 96 L HN 0.494 nan 8.230 nan 0.000 0.420 97 Q N 3.309 123.124 119.800 0.025 0.000 2.278 97 Q HA 0.226 4.566 4.340 0.000 0.000 0.257 97 Q C -0.452 175.574 176.000 0.043 0.000 0.928 97 Q CA -0.198 55.609 55.803 0.006 0.000 0.932 97 Q CB 1.088 29.814 28.738 -0.020 0.000 1.221 97 Q HN 0.464 nan 8.270 nan 0.000 0.434 98 N N 3.818 122.531 118.700 0.021 0.000 2.408 98 N HA -0.036 4.704 4.740 0.000 0.000 0.257 98 N C -0.141 175.384 175.510 0.026 0.000 1.064 98 N CA 0.081 53.141 53.050 0.015 0.000 0.952 98 N CB 0.426 38.871 38.487 -0.071 0.000 1.093 98 N HN 0.821 nan 8.380 nan 0.000 0.490 99 Y N 5.110 125.389 120.300 -0.036 0.000 2.224 99 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 99 Y C 1.586 177.466 175.900 -0.033 0.000 1.146 99 Y CA 1.663 59.744 58.100 -0.031 0.000 1.182 99 Y CB 0.133 38.580 38.460 -0.022 0.000 0.983 99 Y HN 0.648 nan 8.280 nan 0.000 0.524 100 I N -0.937 119.586 120.570 -0.078 0.000 2.429 100 I HA -0.190 3.981 4.170 0.000 0.000 0.247 100 I C 2.521 178.542 176.117 -0.160 0.000 1.099 100 I CA 1.202 62.417 61.300 -0.141 0.000 1.422 100 I CB -0.544 37.451 38.000 -0.009 0.000 1.112 100 I HN 0.235 nan 8.210 nan 0.000 0.430 101 S N 0.379 115.998 115.700 -0.136 0.000 2.453 101 S HA -0.081 4.389 4.470 0.000 0.000 0.231 101 S C 1.298 175.811 174.600 -0.144 0.000 1.005 101 S CA 0.119 58.227 58.200 -0.153 0.000 0.949 101 S CB 0.066 63.133 63.200 -0.223 0.000 0.774 101 S HN 0.341 nan 8.310 nan 0.000 0.510 102 R N -0.148 120.266 120.500 -0.144 0.000 3.922 102 R HA -0.100 4.240 4.340 0.000 0.000 0.447 102 R C -1.031 175.238 176.300 -0.052 0.000 1.035 102 R CA 1.011 57.050 56.100 -0.102 0.000 1.289 102 R CB -3.062 27.189 30.300 -0.081 0.000 1.906 102 R HN 0.520 nan 8.270 nan 0.000 0.540 103 N N 1.042 119.680 118.700 -0.104 0.000 2.508 103 N HA 0.260 5.000 4.740 0.000 0.000 0.264 103 N C -0.076 175.464 175.510 0.051 0.000 1.216 103 N CA 0.087 53.101 53.050 -0.060 0.000 0.943 103 N CB 0.965 39.236 38.487 -0.359 0.000 1.113 103 N HN -0.081 nan 8.380 nan 0.000 0.447 104 V N 2.835 122.886 119.914 0.229 0.000 2.540 104 V HA 0.391 4.511 4.120 0.000 0.000 0.302 104 V C 0.141 176.481 176.094 0.411 0.000 1.035 104 V CA -0.830 61.609 62.300 0.232 0.000 0.873 104 V CB 1.948 33.844 31.823 0.122 0.000 0.992 104 V HN 0.442 nan 8.190 nan 0.000 0.428 105 I N 5.288 126.054 120.570 0.327 0.000 2.353 105 I HA 0.419 4.589 4.170 0.000 0.000 0.293 105 I C -0.122 176.144 176.117 0.248 0.000 0.992 105 I CA -0.158 61.337 61.300 0.326 0.000 1.268 105 I CB 1.659 39.814 38.000 0.258 0.000 1.387 105 I HN 0.487 nan 8.210 nan 0.000 0.478 106 I N 6.790 127.501 120.570 0.236 0.000 2.347 106 I HA 0.318 4.489 4.170 0.000 0.000 0.283 106 I C 0.392 176.694 176.117 0.308 0.000 1.058 106 I CA -0.432 60.963 61.300 0.159 0.000 1.202 106 I CB 0.562 38.453 38.000 -0.181 0.000 1.386 106 I HN 0.470 nan 8.210 nan 0.000 0.475 107 R N 5.484 126.225 120.500 0.403 0.000 2.346 107 R HA 0.280 4.620 4.340 0.000 0.000 0.311 107 R C -0.078 176.470 176.300 0.414 0.000 0.983 107 R CA -0.598 55.727 56.100 0.376 0.000 0.880 107 R CB 1.079 31.586 30.300 0.345 0.000 1.100 107 R HN 0.561 nan 8.270 nan 0.000 0.453 108 N N 3.064 121.864 118.700 0.168 0.000 2.513 108 N HA -0.112 4.628 4.740 0.000 0.000 0.268 108 N C 0.296 175.756 175.510 -0.084 0.000 1.180 108 N CA 0.265 53.193 53.050 -0.204 0.000 0.948 108 N CB 0.667 38.856 38.487 -0.497 0.000 1.083 108 N HN 0.646 nan 8.380 nan 0.000 0.455 109 Y N 4.249 124.339 120.300 -0.349 0.000 2.286 109 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 109 Y C 2.509 178.346 175.900 -0.105 0.000 1.124 109 Y CA 1.449 59.340 58.100 -0.348 0.000 1.178 109 Y CB 0.028 38.218 38.460 -0.451 0.000 1.010 109 Y HN 0.684 nan 8.280 nan 0.000 0.536 110 M N 0.126 119.726 119.600 0.000 0.000 2.175 110 M HA -0.146 4.334 4.480 0.000 0.000 0.264 110 M C -0.204 176.128 176.300 0.053 0.000 1.063 110 M CA 1.737 57.066 55.300 0.047 0.000 1.119 110 M CB 0.077 32.811 32.600 0.222 0.000 1.377 110 M HN 0.234 nan 8.290 nan 0.000 0.415 111 N N 0.097 118.828 118.700 0.051 0.000 2.648 111 N HA 0.280 5.020 4.740 0.000 0.000 0.261 111 N C -2.473 172.993 175.510 -0.073 0.000 1.138 111 N CA -1.871 51.174 53.050 -0.009 0.000 0.804 111 N CB 1.303 39.805 38.487 0.024 0.000 1.237 111 N HN 0.029 nan 8.380 nan 0.000 0.532 112 P HA 0.010 nan 4.420 nan 0.000 0.239 112 P C 0.228 177.533 177.300 0.008 0.000 1.184 112 P CA 0.484 63.623 63.100 0.065 0.000 0.760 112 P CB 0.405 32.174 31.700 0.115 0.000 0.884 113 N N -0.057 118.625 118.700 -0.030 0.000 2.512 113 N HA 0.021 4.761 4.740 0.000 0.000 0.183 113 N C 0.676 176.146 175.510 -0.068 0.000 1.073 113 N CA 0.624 53.650 53.050 -0.039 0.000 0.911 113 N CB 0.172 38.639 38.487 -0.034 0.000 0.964 113 N HN 0.321 nan 8.380 nan 0.000 0.447 114 L N 1.033 122.185 121.223 -0.120 0.000 2.329 114 L HA 0.511 4.851 4.340 0.000 0.000 0.279 114 L C -0.073 176.741 176.870 -0.094 0.000 1.014 114 L CA -1.017 53.717 54.840 -0.177 0.000 0.814 114 L CB 2.094 43.905 42.059 -0.413 0.000 1.257 114 L HN -0.233 nan 8.230 nan 0.000 0.424 115 V N 0.504 120.394 119.914 -0.040 0.000 2.914 115 V HA 0.540 4.660 4.120 0.000 0.000 0.314 115 V C -0.433 175.710 176.094 0.082 0.000 1.084 115 V CA -1.103 61.236 62.300 0.066 0.000 0.963 115 V CB 2.097 33.962 31.823 0.070 0.000 1.025 115 V HN 0.576 nan 8.190 nan 0.000 0.432 116 L N 2.625 123.938 121.223 0.150 0.000 2.456 116 L HA 0.444 4.784 4.340 0.000 0.000 0.272 116 L C 0.059 177.089 176.870 0.266 0.000 1.189 116 L CA 1.090 55.999 54.840 0.115 0.000 0.846 116 L CB 0.646 42.600 42.059 -0.175 0.000 1.111 116 L HN 1.070 nan 8.230 nan 0.000 0.475 117 Q N 3.275 123.210 119.800 0.225 0.000 2.315 117 Q HA 0.347 4.687 4.340 0.000 0.000 0.273 117 Q C -1.895 174.211 176.000 0.176 0.000 1.053 117 Q CA -0.880 54.995 55.803 0.121 0.000 0.817 117 Q CB 1.784 30.495 28.738 -0.044 0.000 1.326 117 Q HN 0.608 nan 8.270 nan 0.000 0.423 118 Y N 0.876 121.223 120.300 0.078 0.000 2.342 118 Y HA 0.585 5.136 4.550 0.000 0.000 0.334 118 Y C -0.716 175.185 175.900 0.002 0.000 1.067 118 Y CA -0.712 57.421 58.100 0.055 0.000 1.128 118 Y CB 0.785 39.263 38.460 0.028 0.000 1.200 118 Y HN 0.534 nan 8.280 nan 0.000 0.464 119 N N 2.524 121.302 118.700 0.129 0.000 2.485 119 N HA 0.369 5.109 4.740 0.000 0.000 0.280 119 N C 0.526 176.093 175.510 0.096 0.000 1.205 119 N CA -0.929 52.151 53.050 0.051 0.000 0.959 119 N CB 1.652 40.166 38.487 0.046 0.000 1.206 119 N HN 0.707 nan 8.380 nan 0.000 0.545 120 I N 0.332 120.931 120.570 0.047 0.000 2.454 120 I HA -0.226 3.944 4.170 0.000 0.000 0.254 120 I C 1.063 177.205 176.117 0.042 0.000 1.156 120 I CA 1.175 62.502 61.300 0.046 0.000 1.433 120 I CB -0.289 37.721 38.000 0.018 0.000 1.082 120 I HN 0.628 nan 8.210 nan 0.000 0.432 121 D N -1.061 119.366 120.400 0.044 0.000 2.336 121 D HA -0.076 4.564 4.640 0.000 0.000 0.228 121 D C 0.367 176.696 176.300 0.049 0.000 1.120 121 D CA 0.100 54.122 54.000 0.036 0.000 0.839 121 D CB -0.242 40.580 40.800 0.037 0.000 0.932 121 D HN 0.145 nan 8.370 nan 0.000 0.509 122 D N -0.490 119.952 120.400 0.070 0.000 2.946 122 D HA -0.165 4.475 4.640 0.000 0.000 0.202 122 D C 0.098 176.471 176.300 0.122 0.000 1.068 122 D CA 1.553 55.604 54.000 0.085 0.000 1.011 122 D CB -1.948 38.875 40.800 0.039 0.000 1.105 122 D HN 0.594 nan 8.370 nan 0.000 0.425 123 T N -1.639 112.985 114.554 0.116 0.000 2.849 123 T HA 0.626 4.976 4.350 0.000 0.000 0.284 123 T C 0.604 175.388 174.700 0.139 0.000 1.004 123 T CA -0.755 61.417 62.100 0.121 0.000 1.021 123 T CB 1.807 70.736 68.868 0.101 0.000 1.013 123 T HN 0.119 nan 8.240 nan 0.000 0.527 124 L N 1.411 122.712 121.223 0.130 0.000 2.319 124 L HA 0.802 5.142 4.340 0.000 0.000 0.267 124 L C 0.071 177.012 176.870 0.118 0.000 1.011 124 L CA -1.060 53.862 54.840 0.137 0.000 0.818 124 L CB 1.929 44.049 42.059 0.102 0.000 1.316 124 L HN 0.915 nan 8.230 nan 0.000 0.432 125 M N 0.589 120.256 119.600 0.112 0.000 2.721 125 M HA 0.749 5.229 4.480 0.000 0.000 0.271 125 M C -1.413 174.932 176.300 0.076 0.000 1.259 125 M CA -1.003 54.361 55.300 0.107 0.000 0.835 125 M CB 2.214 34.864 32.600 0.083 0.000 1.689 125 M HN 0.247 nan 8.290 nan 0.000 0.470 126 V N -0.820 119.110 119.914 0.026 0.000 2.612 126 V HA 0.960 5.080 4.120 0.000 0.000 0.301 126 V C -0.462 175.570 176.094 -0.103 0.000 1.046 126 V CA -0.057 62.184 62.300 -0.098 0.000 0.946 126 V CB 1.318 32.902 31.823 -0.400 0.000 1.003 126 V HN 1.011 nan 8.190 nan 0.000 0.459 127 S N 1.828 117.468 115.700 -0.099 0.000 2.588 127 S HA 0.644 5.114 4.470 0.000 0.000 0.269 127 S C -0.249 174.304 174.600 -0.079 0.000 1.157 127 S CA -0.050 58.104 58.200 -0.076 0.000 0.824 127 S CB 1.897 65.066 63.200 -0.052 0.000 1.126 127 S HN 1.572 nan 8.310 nan 0.000 0.464 128 T N 1.078 115.593 114.554 -0.064 0.000 2.932 128 T HA 0.250 4.600 4.350 0.000 0.000 0.312 128 T C 0.170 174.834 174.700 -0.061 0.000 1.071 128 T CA -0.209 61.857 62.100 -0.056 0.000 1.128 128 T CB 0.280 69.123 68.868 -0.041 0.000 0.984 128 T HN 0.636 nan 8.240 nan 0.000 0.549 129 Q N 1.538 121.305 119.800 -0.054 0.000 2.304 129 Q HA 0.339 4.680 4.340 0.000 0.000 0.260 129 Q C 0.399 176.355 176.000 -0.073 0.000 0.965 129 Q CA -0.418 55.345 55.803 -0.066 0.000 0.898 129 Q CB 0.537 29.249 28.738 -0.043 0.000 1.196 129 Q HN 0.977 nan 8.270 nan 0.000 0.402 130 T N -1.068 113.421 114.554 -0.109 0.000 2.735 130 T HA 0.365 4.715 4.350 0.000 0.000 0.262 130 T C 0.694 175.324 174.700 -0.116 0.000 0.955 130 T CA -0.073 61.967 62.100 -0.099 0.000 1.022 130 T CB 0.784 69.587 68.868 -0.109 0.000 1.455 130 T HN 0.541 nan 8.240 nan 0.000 0.583 131 S N -0.751 114.895 115.700 -0.090 0.000 2.557 131 S HA 0.317 4.787 4.470 0.000 0.000 0.223 131 S C 0.776 175.324 174.600 -0.086 0.000 0.969 131 S CA -0.455 57.713 58.200 -0.052 0.000 0.927 131 S CB -0.336 62.870 63.200 0.010 0.000 0.806 131 S HN 0.730 nan 8.310 nan 0.000 0.489 132 S N 1.944 117.532 115.700 -0.187 0.000 2.592 132 S HA 0.330 4.800 4.470 0.000 0.000 0.271 132 S C 1.364 175.784 174.600 -0.300 0.000 1.326 132 S CA 0.035 58.126 58.200 -0.181 0.000 1.024 132 S CB 1.008 64.096 63.200 -0.186 0.000 0.921 132 S HN 0.536 nan 8.310 nan 0.000 0.527 133 S N 2.605 118.245 115.700 -0.100 0.000 2.522 133 S HA -0.091 4.379 4.470 0.000 0.000 0.227 133 S C 1.293 175.798 174.600 -0.160 0.000 0.986 133 S CA 0.762 58.989 58.200 0.045 0.000 0.929 133 S CB -0.615 62.694 63.200 0.181 0.000 0.769 133 S HN 0.858 nan 8.310 nan 0.000 0.529 134 N N 1.427 119.871 118.700 -0.426 0.000 2.521 134 N HA -0.059 4.681 4.740 0.000 0.000 0.188 134 N C 1.037 176.053 175.510 -0.824 0.000 1.146 134 N CA 0.495 52.949 53.050 -0.993 0.000 0.893 134 N CB -0.522 37.449 38.487 -0.861 0.000 0.975 134 N HN 0.647 nan 8.380 nan 0.000 0.451 135 Q N -1.013 118.467 119.800 -0.534 0.000 2.217 135 Q HA 0.245 4.585 4.340 0.000 0.000 0.217 135 Q C -0.858 174.994 176.000 -0.247 0.000 0.844 135 Q CA -0.230 55.368 55.803 -0.342 0.000 0.957 135 Q CB 0.438 28.970 28.738 -0.343 0.000 1.127 135 Q HN 0.166 nan 8.270 nan 0.000 0.503 136 F N 0.262 120.120 119.950 -0.153 0.000 2.420 136 F HA 0.437 4.963 4.527 -0.001 0.000 0.342 136 F C -0.177 175.471 175.800 -0.253 0.000 1.113 136 F CA -1.182 56.786 58.000 -0.053 0.000 1.059 136 F CB 0.624 39.615 39.000 -0.014 0.000 1.128 136 F HN -0.155 nan 8.300 nan 0.000 0.475 137 F N 1.662 121.818 119.950 0.343 0.000 2.561 137 F HA 0.562 5.089 4.527 0.000 0.000 0.321 137 F C -0.128 175.786 175.800 0.191 0.000 1.065 137 F CA -1.069 57.044 58.000 0.189 0.000 0.934 137 F CB 1.965 41.031 39.000 0.109 0.000 1.215 137 F HN 0.167 nan 8.300 nan 0.000 0.471 138 K N 1.848 122.414 120.400 0.276 0.000 2.221 138 K HA 0.529 4.849 4.320 0.000 0.000 0.258 138 K C -1.611 175.121 176.600 0.220 0.000 0.944 138 K CA -0.618 55.818 56.287 0.248 0.000 0.823 138 K CB 1.911 34.493 32.500 0.136 0.000 1.113 138 K HN 0.445 nan 8.250 nan 0.000 0.431 139 F N 0.815 120.799 119.950 0.057 0.000 2.427 139 F HA 0.247 4.774 4.527 0.000 0.000 0.346 139 F C 0.210 176.167 175.800 0.262 0.000 1.120 139 F CA -0.577 57.463 58.000 0.067 0.000 1.033 139 F CB 1.967 40.781 39.000 -0.310 0.000 1.126 139 F HN 0.294 nan 8.300 nan 0.000 0.462 140 S N 3.330 119.357 115.700 0.544 0.000 2.596 140 S HA 0.155 4.625 4.470 0.000 0.000 0.318 140 S C -0.537 174.340 174.600 0.460 0.000 1.097 140 S CA -0.924 57.567 58.200 0.484 0.000 1.080 140 S CB 0.827 64.292 63.200 0.441 0.000 0.991 140 S HN 0.588 nan 8.310 nan 0.000 0.471 141 N N 2.038 120.911 118.700 0.289 0.000 2.434 141 N HA -0.015 4.725 4.740 0.000 0.000 0.268 141 N C 0.964 176.465 175.510 -0.016 0.000 1.256 141 N CA -0.046 52.917 53.050 -0.145 0.000 0.914 141 N CB 0.506 38.893 38.487 -0.167 0.000 1.088 141 N HN 0.612 nan 8.380 nan 0.000 0.478 142 C N 3.980 123.161 119.300 -0.198 0.000 2.413 142 C HA -0.097 4.363 4.460 0.000 0.000 0.276 142 C C 2.677 177.707 174.990 0.065 0.000 1.248 142 C CA 0.221 59.152 59.018 -0.144 0.000 1.742 142 C CB -0.913 26.633 27.740 -0.325 0.000 2.017 142 C HN 0.779 nan 8.230 nan 0.000 0.481 143 I N -0.641 119.914 120.570 -0.024 0.000 2.252 143 I HA -0.205 3.965 4.170 0.000 0.000 0.245 143 I C 2.515 178.692 176.117 0.101 0.000 1.102 143 I CA 1.622 62.921 61.300 -0.000 0.000 1.385 143 I CB -0.536 37.377 38.000 -0.145 0.000 1.064 143 I HN 0.331 nan 8.210 nan 0.000 0.414 144 Y N 1.717 122.053 120.300 0.060 0.000 2.165 144 Y HA -0.321 4.229 4.550 0.000 0.000 0.286 144 Y C 2.571 178.530 175.900 0.099 0.000 1.155 144 Y CA 2.124 60.286 58.100 0.103 0.000 1.164 144 Y CB -0.203 38.228 38.460 -0.048 0.000 0.978 144 Y HN 0.171 nan 8.280 nan 0.000 0.513 145 E N -0.378 119.943 120.200 0.202 0.000 2.077 145 E HA -0.216 4.134 4.350 0.000 0.000 0.193 145 E C 2.206 178.851 176.600 0.076 0.000 0.989 145 E CA 1.166 57.662 56.400 0.160 0.000 0.800 145 E CB -0.284 29.603 29.700 0.313 0.000 0.746 145 E HN 0.554 nan 8.360 nan 0.000 0.452 146 A N 0.323 123.209 122.820 0.111 0.000 1.874 146 A HA -0.005 4.315 4.320 0.000 0.000 0.214 146 A C 2.009 179.604 177.584 0.018 0.000 1.189 146 A CA 0.829 52.923 52.037 0.095 0.000 0.615 146 A CB -0.177 18.919 19.000 0.160 0.000 0.830 146 A HN 0.276 nan 8.150 nan 0.000 0.443 147 L N -0.994 120.212 121.223 -0.027 0.000 2.556 147 L HA 0.143 4.483 4.340 0.000 0.000 0.226 147 L C 0.583 177.417 176.870 -0.060 0.000 1.089 147 L CA -0.278 54.519 54.840 -0.073 0.000 0.864 147 L CB -0.411 41.540 42.059 -0.179 0.000 1.067 147 L HN 0.260 nan 8.230 nan 0.000 0.477 148 N N 1.696 120.329 118.700 -0.111 0.000 2.454 148 N HA -0.072 4.669 4.740 0.000 0.000 0.260 148 N C 0.232 175.715 175.510 -0.046 0.000 1.218 148 N CA 0.699 53.694 53.050 -0.091 0.000 0.904 148 N CB -0.154 38.010 38.487 -0.539 0.000 1.065 148 N HN 0.161 nan 8.380 nan 0.000 0.462 149 N N 0.052 118.787 118.700 0.059 0.000 2.741 149 N HA -0.228 4.512 4.740 0.000 0.000 0.251 149 N C -1.025 174.508 175.510 0.040 0.000 1.112 149 N CA 0.372 53.459 53.050 0.062 0.000 0.750 149 N CB -0.315 38.198 38.487 0.045 0.000 1.119 149 N HN 0.474 nan 8.380 nan 0.000 0.561 150 R N 0.892 121.411 120.500 0.032 0.000 2.532 150 R HA 0.302 4.642 4.340 0.000 0.000 0.295 150 R C -0.127 176.194 176.300 0.035 0.000 0.968 150 R CA -0.757 55.356 56.100 0.022 0.000 0.916 150 R CB 0.777 31.079 30.300 0.004 0.000 1.124 150 R HN 0.087 nan 8.270 nan 0.000 0.463 151 N N 1.024 119.742 118.700 0.031 0.000 2.442 151 N HA 0.110 4.850 4.740 0.000 0.000 0.265 151 N C -1.073 174.467 175.510 0.051 0.000 1.138 151 N CA 0.103 53.176 53.050 0.039 0.000 0.956 151 N CB 0.376 38.874 38.487 0.019 0.000 1.067 151 N HN 0.407 nan 8.380 nan 0.000 0.474 152 C N 2.457 121.809 119.300 0.087 0.000 2.971 152 C HA 0.610 5.070 4.460 0.000 0.000 0.310 152 C C -0.365 174.740 174.990 0.192 0.000 1.285 152 C CA -1.041 58.031 59.018 0.089 0.000 1.593 152 C CB 1.806 29.562 27.740 0.026 0.000 2.076 152 C HN 0.723 nan 8.230 nan 0.000 0.472 153 K N 0.783 121.285 120.400 0.170 0.000 2.208 153 K HA 0.906 5.226 4.320 0.000 0.000 0.247 153 K C -1.901 174.858 176.600 0.265 0.000 0.953 153 K CA -0.541 55.932 56.287 0.310 0.000 0.837 153 K CB 1.197 33.794 32.500 0.161 0.000 1.131 153 K HN 0.412 nan 8.250 nan 0.000 0.431 154 L N 2.289 123.718 121.223 0.343 0.000 2.376 154 L HA 0.304 4.645 4.340 0.000 0.000 0.275 154 L C -0.751 176.280 176.870 0.270 0.000 0.987 154 L CA -0.259 54.677 54.840 0.160 0.000 0.828 154 L CB 2.016 43.965 42.059 -0.183 0.000 1.249 154 L HN 0.799 nan 8.230 nan 0.000 0.409 155 Q N 0.561 120.428 119.800 0.112 0.000 2.413 155 Q HA 0.626 4.966 4.340 0.000 0.000 0.276 155 Q C -0.603 175.344 176.000 -0.089 0.000 1.099 155 Q CA -0.814 54.867 55.803 -0.204 0.000 0.814 155 Q CB 2.146 30.265 28.738 -1.032 0.000 1.379 155 Q HN 0.415 nan 8.270 nan 0.000 0.436 156 T N 0.396 114.752 114.554 -0.330 0.000 2.907 156 T HA -0.026 4.324 4.350 0.000 0.000 0.298 156 T C 0.829 175.272 174.700 -0.428 0.000 1.017 156 T CA 0.025 61.720 62.100 -0.676 0.000 1.118 156 T CB 1.038 69.484 68.868 -0.704 0.000 0.948 156 T HN 0.785 nan 8.240 nan 0.000 0.531 157 Q N 3.160 122.707 119.800 -0.423 0.000 2.364 157 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 157 Q C 1.835 177.695 176.000 -0.232 0.000 0.977 157 Q CA 1.355 56.999 55.803 -0.265 0.000 0.885 157 Q CB -0.539 28.066 28.738 -0.223 0.000 0.941 157 Q HN 0.861 nan 8.270 nan 0.000 0.464 158 L N -0.332 120.729 121.223 -0.270 0.000 2.131 158 L HA -0.059 4.281 4.340 0.000 0.000 0.210 158 L C 0.977 177.756 176.870 -0.152 0.000 1.092 158 L CA 0.883 55.603 54.840 -0.200 0.000 0.759 158 L CB -0.123 41.814 42.059 -0.203 0.000 0.903 158 L HN 0.256 nan 8.230 nan 0.000 0.435 159 N N -1.079 117.526 118.700 -0.158 0.000 2.555 159 N HA 0.058 4.798 4.740 0.000 0.000 0.265 159 N C -0.853 174.585 175.510 -0.120 0.000 1.135 159 N CA -0.141 52.840 53.050 -0.115 0.000 0.925 159 N CB 1.663 40.093 38.487 -0.094 0.000 1.662 159 N HN -0.050 nan 8.380 nan 0.000 0.489 160 S N 1.561 117.212 115.700 -0.082 0.000 2.580 160 S HA 0.107 4.578 4.470 0.000 0.000 0.266 160 S C 0.390 174.974 174.600 -0.026 0.000 1.354 160 S CA 0.241 58.399 58.200 -0.070 0.000 1.008 160 S CB 0.595 63.779 63.200 -0.026 0.000 0.898 160 S HN 0.696 nan 8.310 nan 0.000 0.555 161 D N 0.030 120.448 120.400 0.030 0.000 2.708 161 D HA -0.147 4.493 4.640 0.000 0.000 0.236 161 D C -0.900 175.530 176.300 0.217 0.000 1.146 161 D CA 0.655 54.816 54.000 0.268 0.000 0.662 161 D CB -0.651 40.311 40.800 0.269 0.000 1.059 161 D HN 0.506 nan 8.370 nan 0.000 0.428 162 R N 0.879 121.360 120.500 -0.031 0.000 2.468 162 R HA 0.425 4.765 4.340 0.000 0.000 0.302 162 R C -0.629 175.661 176.300 -0.018 0.000 1.041 162 R CA -0.465 55.673 56.100 0.065 0.000 0.899 162 R CB 0.356 30.642 30.300 -0.024 0.000 1.167 162 R HN -0.001 nan 8.270 nan 0.000 0.483 163 F N 1.314 121.453 119.950 0.315 0.000 2.492 163 F HA 0.376 4.903 4.527 0.000 0.000 0.327 163 F C 0.666 176.703 175.800 0.395 0.000 1.079 163 F CA -1.279 56.948 58.000 0.379 0.000 0.967 163 F CB 1.187 40.481 39.000 0.492 0.000 1.169 163 F HN 0.206 nan 8.300 nan 0.000 0.472 164 L N 2.716 124.254 121.223 0.525 0.000 2.615 164 L HA 0.200 4.540 4.340 0.000 0.000 0.271 164 L C -0.456 176.744 176.870 0.550 0.000 1.183 164 L CA 0.891 55.927 54.840 0.326 0.000 0.933 164 L CB -0.638 41.327 42.059 -0.156 0.000 1.199 164 L HN 0.529 nan 8.230 nan 0.000 0.487 165 S N 4.917 120.903 115.700 0.476 0.000 2.677 165 S HA 0.325 4.795 4.470 0.000 0.000 0.283 165 S C -0.722 174.075 174.600 0.328 0.000 1.159 165 S CA -0.942 57.511 58.200 0.422 0.000 1.001 165 S CB 1.471 64.901 63.200 0.383 0.000 1.032 165 S HN 0.578 nan 8.310 nan 0.000 0.487 166 K N 2.397 122.951 120.400 0.257 0.000 2.448 166 K HA 0.092 4.412 4.320 0.000 0.000 0.278 166 K C 0.023 176.645 176.600 0.036 0.000 1.009 166 K CA -0.174 56.193 56.287 0.133 0.000 0.995 166 K CB 0.310 32.812 32.500 0.004 0.000 0.917 166 K HN 0.496 nan 8.250 nan 0.000 0.481 167 N N 2.501 121.214 118.700 0.023 0.000 2.444 167 N HA 0.050 4.790 4.740 0.000 0.000 0.255 167 N C -0.815 174.642 175.510 -0.088 0.000 1.255 167 N CA -0.458 52.556 53.050 -0.059 0.000 0.933 167 N CB 0.406 38.867 38.487 -0.042 0.000 1.143 167 N HN 0.447 nan 8.380 nan 0.000 0.453 168 L N 2.385 123.518 121.223 -0.149 0.000 2.462 168 L HA 0.141 4.481 4.340 0.000 0.000 0.272 168 L C 0.080 176.901 176.870 -0.081 0.000 1.166 168 L CA 0.508 55.272 54.840 -0.127 0.000 0.880 168 L CB -0.893 41.063 42.059 -0.172 0.000 1.142 168 L HN 0.784 nan 8.230 nan 0.000 0.473 169 N N 1.906 120.569 118.700 -0.061 0.000 2.735 169 N HA -0.235 4.505 4.740 0.000 0.000 0.248 169 N C -0.502 174.998 175.510 -0.016 0.000 1.083 169 N CA 0.917 53.945 53.050 -0.038 0.000 0.703 169 N CB -0.885 37.579 38.487 -0.037 0.000 1.005 169 N HN 0.756 nan 8.380 nan 0.000 0.550 170 S N -1.291 114.403 115.700 -0.009 0.000 2.570 170 S HA 0.334 4.804 4.470 0.000 0.000 0.270 170 S C -0.142 174.482 174.600 0.041 0.000 1.149 170 S CA -0.716 57.498 58.200 0.022 0.000 0.837 170 S CB 1.684 64.897 63.200 0.022 0.000 1.124 170 S HN 0.099 nan 8.310 nan 0.000 0.465 171 Q N 1.303 121.150 119.800 0.079 0.000 2.408 171 Q HA 0.318 4.658 4.340 0.000 0.000 0.205 171 Q C 0.143 176.232 176.000 0.148 0.000 0.919 171 Q CA 0.353 56.225 55.803 0.115 0.000 0.932 171 Q CB -0.056 28.770 28.738 0.147 0.000 1.058 171 Q HN 0.686 nan 8.270 nan 0.000 0.517 172 I N 1.701 122.347 120.570 0.128 0.000 2.556 172 I HA 0.055 4.226 4.170 0.000 0.000 0.284 172 I C 0.249 176.437 176.117 0.119 0.000 1.114 172 I CA -0.130 61.250 61.300 0.133 0.000 1.418 172 I CB 0.567 38.623 38.000 0.093 0.000 1.394 172 I HN -0.099 nan 8.210 nan 0.000 0.552 173 I N 7.172 127.833 120.570 0.152 0.000 2.353 173 I HA 0.383 4.553 4.170 0.000 0.000 0.293 173 I C -0.016 176.177 176.117 0.127 0.000 0.992 173 I CA -0.477 60.924 61.300 0.168 0.000 1.268 173 I CB 1.373 39.482 38.000 0.182 0.000 1.387 173 I HN 0.362 nan 8.210 nan 0.000 0.478 174 V N 4.324 124.333 119.914 0.159 0.000 3.167 174 V HA 0.576 4.696 4.120 0.000 0.000 0.310 174 V C -0.624 175.635 176.094 0.276 0.000 1.207 174 V CA -1.116 61.277 62.300 0.156 0.000 1.059 174 V CB 1.975 33.868 31.823 0.117 0.000 1.079 174 V HN 0.494 nan 8.190 nan 0.000 0.446 175 L N 1.923 123.302 121.223 0.261 0.000 2.371 175 L HA 0.489 4.829 4.340 0.000 0.000 0.272 175 L C -0.549 176.565 176.870 0.407 0.000 1.124 175 L CA 0.019 55.039 54.840 0.300 0.000 0.816 175 L CB 1.131 43.289 42.059 0.166 0.000 1.129 175 L HN 0.731 nan 8.230 nan 0.000 0.448 176 W N 2.590 124.046 121.300 0.260 0.000 3.296 176 W HA 0.243 4.903 4.660 0.000 0.000 0.314 176 W C -0.867 175.881 176.519 0.381 0.000 1.238 176 W CA -0.736 56.767 57.345 0.264 0.000 1.193 176 W CB 1.883 31.512 29.460 0.281 0.000 1.383 176 W HN 0.523 nan 8.180 nan 0.000 0.545 177 Q N 2.657 122.647 119.800 0.317 0.000 2.354 177 Q HA -0.151 4.189 4.340 0.000 0.000 0.310 177 Q C 0.323 176.756 176.000 0.723 0.000 1.104 177 Q CA 0.764 56.850 55.803 0.472 0.000 0.968 177 Q CB 1.006 29.895 28.738 0.251 0.000 1.251 177 Q HN 0.378 nan 8.270 nan 0.000 0.411 178 W N 4.794 126.329 121.300 0.391 0.000 2.308 178 W HA 0.065 4.726 4.660 0.000 0.000 0.324 178 W C -0.659 176.018 176.519 0.263 0.000 1.387 178 W CA -0.197 57.191 57.345 0.072 0.000 1.250 178 W CB 0.159 29.443 29.460 -0.292 0.000 1.257 178 W HN 0.770 nan 8.180 nan 0.000 0.554 179 F N 3.057 122.626 119.950 -0.634 0.000 2.815 179 F HA 0.191 4.719 4.527 0.000 0.000 0.335 179 F C 0.219 175.519 175.800 -0.833 0.000 1.179 179 F CA -0.563 57.109 58.000 -0.546 0.000 1.204 179 F CB -0.567 38.295 39.000 -0.231 0.000 1.050 179 F HN 0.366 nan 8.300 nan 0.000 0.510 180 D N 1.510 120.764 120.400 -1.910 0.000 2.751 180 D HA -0.242 4.398 4.640 0.000 0.000 0.233 180 D C 0.040 175.730 176.300 -1.016 0.000 1.149 180 D CA 1.049 54.234 54.000 -1.359 0.000 0.682 180 D CB -0.905 39.636 40.800 -0.433 0.000 1.068 180 D HN 0.465 nan 8.370 nan 0.000 0.429 181 S N -1.293 113.577 115.700 -1.384 0.000 2.565 181 S HA 0.421 4.891 4.470 0.000 0.000 0.274 181 S C 1.657 175.838 174.600 -0.698 0.000 1.309 181 S CA 0.178 57.742 58.200 -1.059 0.000 1.043 181 S CB 1.219 63.449 63.200 -1.618 0.000 0.939 181 S HN 0.390 nan 8.310 nan 0.000 0.504 182 S N 4.583 119.996 115.700 -0.478 0.000 2.442 182 S HA -0.088 4.382 4.470 0.000 0.000 0.236 182 S C 1.482 175.806 174.600 -0.460 0.000 1.007 182 S CA 0.596 58.561 58.200 -0.393 0.000 0.965 182 S CB -0.337 62.687 63.200 -0.293 0.000 0.773 182 S HN 0.799 nan 8.310 nan 0.000 0.504 183 R N 0.872 121.097 120.500 -0.459 0.000 2.316 183 R HA 0.115 4.455 4.340 0.000 0.000 0.202 183 R C 1.411 177.467 176.300 -0.407 0.000 1.029 183 R CA 0.900 56.753 56.100 -0.412 0.000 1.018 183 R CB -0.159 29.982 30.300 -0.266 0.000 0.888 183 R HN 0.639 nan 8.270 nan 0.000 0.471 184 Q N -0.127 119.415 119.800 -0.430 0.000 2.171 184 Q HA 0.161 4.501 4.340 0.000 0.000 0.218 184 Q C -0.524 175.447 176.000 -0.049 0.000 0.822 184 Q CA 0.072 55.802 55.803 -0.121 0.000 0.987 184 Q CB 1.110 29.718 28.738 -0.217 0.000 1.144 184 Q HN 0.046 nan 8.270 nan 0.000 0.494 185 K N 0.450 120.600 120.400 -0.416 0.000 2.292 185 K HA 0.404 4.724 4.320 0.000 0.000 0.257 185 K C -1.535 174.741 176.600 -0.540 0.000 0.940 185 K CA -0.370 55.769 56.287 -0.246 0.000 0.811 185 K CB 1.277 33.678 32.500 -0.165 0.000 1.120 185 K HN -0.053 nan 8.250 nan 0.000 0.428 186 W N 3.674 124.958 121.300 -0.026 0.000 2.715 186 W HA 0.381 5.041 4.660 0.000 0.000 0.331 186 W C -0.769 175.726 176.519 -0.040 0.000 1.031 186 W CA -0.637 56.676 57.345 -0.053 0.000 1.237 186 W CB 0.708 30.120 29.460 -0.080 0.000 1.378 186 W HN 0.300 nan 8.180 nan 0.000 0.454 187 I N 4.684 125.340 120.570 0.144 0.000 2.379 187 I HA 0.152 4.322 4.170 0.000 0.000 0.290 187 I C 0.254 176.475 176.117 0.174 0.000 1.063 187 I CA -0.158 61.213 61.300 0.119 0.000 1.351 187 I CB 0.079 38.125 38.000 0.076 0.000 1.410 187 I HN 0.234 nan 8.210 nan 0.000 0.505 188 I N 7.197 127.850 120.570 0.138 0.000 2.325 188 I HA 0.298 4.469 4.170 0.000 0.000 0.291 188 I C -0.065 176.208 176.117 0.259 0.000 1.019 188 I CA -0.288 61.106 61.300 0.156 0.000 1.302 188 I CB 0.488 38.482 38.000 -0.009 0.000 1.401 188 I HN 0.586 nan 8.210 nan 0.000 0.485 189 E N 5.657 126.087 120.200 0.383 0.000 2.263 189 E HA 0.236 4.586 4.350 0.000 0.000 0.268 189 E C -1.404 175.442 176.600 0.411 0.000 0.884 189 E CA -0.851 55.770 56.400 0.368 0.000 0.766 189 E CB 2.567 32.429 29.700 0.269 0.000 1.196 189 E HN 0.380 nan 8.360 nan 0.000 0.416 190 Y N 3.225 123.629 120.300 0.173 0.000 2.425 190 Y HA 0.075 4.625 4.550 -0.000 0.000 0.331 190 Y C -0.027 175.877 175.900 0.006 0.000 1.157 190 Y CA 0.033 58.045 58.100 -0.146 0.000 1.372 190 Y CB 0.593 39.039 38.460 -0.024 0.000 1.253 190 Y HN 0.450 nan 8.280 nan 0.000 0.536 191 N N 5.176 123.567 118.700 -0.516 0.000 2.424 191 N HA 0.073 4.813 4.740 0.000 0.000 0.271 191 N C 0.289 175.407 175.510 -0.654 0.000 0.985 191 N CA -0.238 52.601 53.050 -0.352 0.000 0.921 191 N CB 1.165 39.585 38.487 -0.112 0.000 1.149 191 N HN 0.784 nan 8.380 nan 0.000 0.492 192 E N 2.076 122.092 120.200 -0.306 0.000 2.072 192 E HA -0.088 4.262 4.350 0.000 0.000 0.191 192 E C 1.106 177.592 176.600 -0.190 0.000 0.985 192 E CA 1.444 57.737 56.400 -0.179 0.000 0.801 192 E CB -0.136 29.572 29.700 0.014 0.000 0.750 192 E HN 0.666 nan 8.360 nan 0.000 0.452 193 T N 1.882 116.323 114.554 -0.189 0.000 2.737 193 T HA -0.076 4.274 4.350 0.000 0.000 0.265 193 T C 1.704 176.264 174.700 -0.233 0.000 1.038 193 T CA 0.989 62.984 62.100 -0.174 0.000 1.144 193 T CB 0.047 68.816 68.868 -0.165 0.000 0.866 193 T HN -0.017 nan 8.240 nan 0.000 0.434 194 K N 1.204 121.394 120.400 -0.349 0.000 2.365 194 K HA 0.213 4.533 4.320 0.000 0.000 0.197 194 K C 0.977 177.406 176.600 -0.286 0.000 1.042 194 K CA 0.146 56.207 56.287 -0.377 0.000 0.987 194 K CB -0.155 31.962 32.500 -0.639 0.000 0.779 194 K HN 0.244 nan 8.250 nan 0.000 0.484 195 S N 0.135 115.614 115.700 -0.369 0.000 3.614 195 S HA -0.184 4.286 4.470 0.000 0.000 0.360 195 S C -0.002 174.452 174.600 -0.244 0.000 1.023 195 S CA 0.666 58.675 58.200 -0.318 0.000 1.114 195 S CB -1.369 61.819 63.200 -0.021 0.000 0.907 195 S HN 0.649 nan 8.310 nan 0.000 0.470 196 A N -0.391 122.161 122.820 -0.446 0.000 2.568 196 A HA 0.826 5.146 4.320 0.000 0.000 0.291 196 A C -1.377 176.125 177.584 -0.136 0.000 1.159 196 A CA -0.832 51.149 52.037 -0.093 0.000 0.679 196 A CB 0.905 19.970 19.000 0.107 0.000 1.285 196 A HN 0.267 nan 8.150 nan 0.000 0.428 197 Y N 0.190 120.656 120.300 0.276 0.000 2.457 197 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 197 Y C 1.161 177.233 175.900 0.287 0.000 1.119 197 Y CA 0.204 58.474 58.100 0.282 0.000 1.143 197 Y CB 2.168 40.783 38.460 0.259 0.000 1.230 197 Y HN 0.778 nan 8.280 nan 0.000 0.469 198 T N 0.020 114.790 114.554 0.359 0.000 2.945 198 T HA 0.774 5.124 4.350 0.000 0.000 0.286 198 T C -1.122 173.781 174.700 0.338 0.000 1.025 198 T CA -0.859 61.400 62.100 0.264 0.000 1.039 198 T CB 1.226 70.116 68.868 0.038 0.000 1.068 198 T HN 0.343 nan 8.240 nan 0.000 0.497 199 L N 1.517 122.943 121.223 0.338 0.000 2.372 199 L HA 0.519 4.859 4.340 0.000 0.000 0.273 199 L C -0.044 177.105 176.870 0.465 0.000 0.989 199 L CA -0.475 54.534 54.840 0.280 0.000 0.841 199 L CB 1.860 43.884 42.059 -0.060 0.000 1.225 199 L HN 0.707 nan 8.230 nan 0.000 0.414 200 K N 2.648 123.254 120.400 0.343 0.000 2.263 200 K HA 0.368 4.688 4.320 0.000 0.000 0.272 200 K C -0.601 175.931 176.600 -0.113 0.000 1.033 200 K CA -0.535 55.745 56.287 -0.011 0.000 0.884 200 K CB 1.205 33.584 32.500 -0.202 0.000 1.107 200 K HN 0.699 nan 8.250 nan 0.000 0.460 201 C N 4.527 123.620 119.300 -0.345 0.000 2.648 201 C HA 0.017 4.477 4.460 0.000 0.000 0.415 201 C C 1.864 176.534 174.990 -0.533 0.000 1.366 201 C CA 0.031 58.542 59.018 -0.845 0.000 1.756 201 C CB -0.118 27.102 27.740 -0.866 0.000 2.549 201 C HN 1.075 nan 8.230 nan 0.000 0.597 202 Q N 2.392 121.878 119.800 -0.524 0.000 2.135 202 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 202 Q C 2.083 177.907 176.000 -0.293 0.000 0.981 202 Q CA 2.204 57.805 55.803 -0.336 0.000 0.856 202 Q CB -0.101 28.459 28.738 -0.297 0.000 0.902 202 Q HN 0.958 nan 8.270 nan 0.000 0.425 203 E N 0.165 120.163 120.200 -0.336 0.000 2.077 203 E HA -0.192 4.158 4.350 0.000 0.000 0.193 203 E C 0.875 177.355 176.600 -0.200 0.000 0.989 203 E CA 1.532 57.780 56.400 -0.253 0.000 0.800 203 E CB 0.135 29.683 29.700 -0.253 0.000 0.746 203 E HN 0.570 nan 8.360 nan 0.000 0.452 204 N N -0.975 117.597 118.700 -0.214 0.000 2.160 204 N HA -0.010 4.730 4.740 0.000 0.000 0.226 204 N C -0.381 175.026 175.510 -0.173 0.000 1.256 204 N CA 0.034 52.987 53.050 -0.161 0.000 0.890 204 N CB 0.101 38.512 38.487 -0.126 0.000 1.116 204 N HN -0.029 nan 8.380 nan 0.000 0.517 205 N N 0.337 118.898 118.700 -0.231 0.000 2.714 205 N HA -0.197 4.543 4.740 0.000 0.000 0.250 205 N C -0.812 174.459 175.510 -0.397 0.000 1.117 205 N CA 0.754 53.637 53.050 -0.278 0.000 0.719 205 N CB -0.977 37.412 38.487 -0.164 0.000 1.081 205 N HN 0.600 nan 8.380 nan 0.000 0.557 206 R N -0.812 119.472 120.500 -0.360 0.000 2.828 206 R HA 0.562 4.902 4.340 0.000 0.000 0.264 206 R C -0.514 175.612 176.300 -0.290 0.000 1.022 206 R CA -0.534 55.397 56.100 -0.281 0.000 1.021 206 R CB 0.929 31.204 30.300 -0.041 0.000 1.163 206 R HN 0.032 nan 8.270 nan 0.000 0.494 207 Y N 0.513 120.922 120.300 0.182 0.000 2.409 207 Y HA 0.292 4.843 4.550 0.000 0.000 0.339 207 Y C -0.087 176.001 175.900 0.314 0.000 1.033 207 Y CA -1.142 57.104 58.100 0.244 0.000 1.094 207 Y CB 1.155 39.711 38.460 0.159 0.000 1.210 207 Y HN 0.335 nan 8.280 nan 0.000 0.456 208 L N 3.301 124.801 121.223 0.463 0.000 2.615 208 L HA 0.178 4.518 4.340 0.000 0.000 0.271 208 L C -0.444 176.731 176.870 0.507 0.000 1.183 208 L CA 1.135 56.147 54.840 0.286 0.000 0.933 208 L CB -0.579 41.355 42.059 -0.209 0.000 1.199 208 L HN 0.698 nan 8.230 nan 0.000 0.487 209 T N 4.630 119.459 114.554 0.459 0.000 2.952 209 T HA 0.168 4.518 4.350 0.000 0.000 0.305 209 T C -1.343 173.604 174.700 0.411 0.000 1.064 209 T CA -0.375 61.965 62.100 0.400 0.000 1.008 209 T CB 0.747 69.767 68.868 0.255 0.000 1.078 209 T HN 0.559 nan 8.240 nan 0.000 0.459 210 W N 6.021 127.394 121.300 0.123 0.000 2.529 210 W HA 0.390 5.050 4.660 -0.000 0.000 0.319 210 W C -1.183 175.323 176.519 -0.022 0.000 1.362 210 W CA -1.633 55.755 57.345 0.071 0.000 1.348 210 W CB -0.219 29.219 29.460 -0.035 0.000 1.403 210 W HN 0.365 nan 8.180 nan 0.000 0.519 211 I N 6.907 127.633 120.570 0.260 0.000 2.301 211 I HA 0.085 4.255 4.170 0.000 0.000 0.292 211 I C 0.407 176.459 176.117 -0.108 0.000 1.046 211 I CA -0.565 60.727 61.300 -0.013 0.000 1.282 211 I CB 0.466 38.505 38.000 0.065 0.000 1.409 211 I HN 0.293 nan 8.210 nan 0.000 0.484 212 Q N 6.525 126.088 119.800 -0.395 0.000 2.369 212 Q HA 0.220 4.560 4.340 0.000 0.000 0.247 212 Q C -0.346 175.527 176.000 -0.212 0.000 1.083 212 Q CA -0.147 55.373 55.803 -0.472 0.000 0.905 212 Q CB 0.634 28.934 28.738 -0.729 0.000 1.305 212 Q HN 0.739 nan 8.270 nan 0.000 0.465 213 N N -1.353 117.285 118.700 -0.104 0.000 3.439 213 N HA 0.064 4.804 4.740 0.000 0.000 0.313 213 N C 0.321 175.798 175.510 -0.054 0.000 1.598 213 N CA -0.349 52.650 53.050 -0.084 0.000 0.830 213 N CB -0.052 38.378 38.487 -0.095 0.000 1.849 213 N HN 0.134 nan 8.380 nan 0.000 0.598 214 S N -0.964 114.694 115.700 -0.070 0.000 2.442 214 S HA -0.108 4.362 4.470 0.000 0.000 0.236 214 S C 0.855 175.394 174.600 -0.102 0.000 1.007 214 S CA 1.249 59.418 58.200 -0.052 0.000 0.965 214 S CB -0.974 62.201 63.200 -0.043 0.000 0.773 214 S HN 0.597 nan 8.310 nan 0.000 0.504 215 N N 1.678 120.223 118.700 -0.258 0.000 2.300 215 N HA 0.071 4.811 4.740 0.000 0.000 0.179 215 N C -0.234 175.052 175.510 -0.373 0.000 1.016 215 N CA 0.476 53.193 53.050 -0.555 0.000 0.876 215 N CB -0.164 37.527 38.487 -1.326 0.000 0.979 215 N HN 0.265 nan 8.380 nan 0.000 0.432 216 N N 0.178 118.814 118.700 -0.107 0.000 2.708 216 N HA -0.195 4.545 4.740 0.000 0.000 0.249 216 N C -1.215 174.471 175.510 0.292 0.000 1.097 216 N CA 0.836 54.034 53.050 0.248 0.000 0.710 216 N CB -1.288 37.394 38.487 0.325 0.000 1.032 216 N HN 0.309 nan 8.380 nan 0.000 0.551 217 Y N -0.027 120.386 120.300 0.189 0.000 2.457 217 Y HA 0.184 4.735 4.550 0.000 0.000 0.341 217 Y C 1.432 177.490 175.900 0.263 0.000 1.240 217 Y CA -1.010 57.197 58.100 0.180 0.000 1.437 217 Y CB 0.320 38.858 38.460 0.129 0.000 1.328 217 Y HN -0.026 nan 8.280 nan 0.000 0.588 218 V N -0.061 120.100 119.914 0.412 0.000 2.567 218 V HA 0.601 4.721 4.120 0.000 0.000 0.289 218 V C -0.327 175.947 176.094 0.300 0.000 1.049 218 V CA -0.968 61.537 62.300 0.341 0.000 0.969 218 V CB 1.244 33.204 31.823 0.227 0.000 0.995 218 V HN 0.790 nan 8.190 nan 0.000 0.471 219 E N 1.566 121.943 120.200 0.296 0.000 2.393 219 E HA 0.471 4.821 4.350 0.000 0.000 0.273 219 E C -0.729 176.056 176.600 0.309 0.000 0.918 219 E CA -0.839 55.728 56.400 0.279 0.000 0.773 219 E CB 2.261 32.124 29.700 0.271 0.000 1.275 219 E HN 0.939 nan 8.360 nan 0.000 0.451 220 T N -0.697 114.033 114.554 0.295 0.000 2.901 220 T HA 0.300 4.650 4.350 0.000 0.000 0.301 220 T C -0.675 174.226 174.700 0.336 0.000 1.012 220 T CA -0.165 62.114 62.100 0.298 0.000 1.135 220 T CB 0.313 69.293 68.868 0.187 0.000 0.936 220 T HN 0.444 nan 8.240 nan 0.000 0.539 221 Y N 2.070 122.488 120.300 0.196 0.000 2.562 221 Y HA 0.317 4.867 4.550 0.000 0.000 0.345 221 Y C -0.171 175.860 175.900 0.219 0.000 1.045 221 Y CA -1.209 56.998 58.100 0.177 0.000 1.028 221 Y CB 1.773 40.336 38.460 0.172 0.000 1.297 221 Y HN 0.908 nan 8.280 nan 0.000 0.463 222 Q N 2.356 121.930 119.800 -0.377 0.000 2.474 222 Q HA 0.098 4.438 4.340 0.000 0.000 0.256 222 Q C 0.025 176.058 176.000 0.054 0.000 1.048 222 Q CA 0.031 55.740 55.803 -0.157 0.000 0.922 222 Q CB 0.695 29.247 28.738 -0.309 0.000 1.288 222 Q HN 0.681 nan 8.270 nan 0.000 0.484 223 S N 0.596 116.392 115.700 0.161 0.000 2.563 223 S HA 0.076 4.546 4.470 0.000 0.000 0.294 223 S C -0.380 174.234 174.600 0.024 0.000 1.279 223 S CA 0.649 58.857 58.200 0.012 0.000 1.069 223 S CB -0.162 63.051 63.200 0.023 0.000 0.828 223 S HN 0.674 nan 8.310 nan 0.000 0.497 224 T N 2.650 117.229 114.554 0.043 0.000 2.883 224 T HA 0.371 4.722 4.350 0.000 0.000 0.301 224 T C -0.161 174.642 174.700 0.173 0.000 1.158 224 T CA -0.776 61.401 62.100 0.128 0.000 1.007 224 T CB 1.320 70.338 68.868 0.249 0.000 1.186 224 T HN 0.586 nan 8.240 nan 0.000 0.499 225 D N 1.451 121.940 120.400 0.148 0.000 2.349 225 D HA 0.154 4.794 4.640 0.000 0.000 0.215 225 D C 0.518 176.901 176.300 0.139 0.000 1.016 225 D CA 0.336 54.417 54.000 0.135 0.000 0.870 225 D CB 0.260 41.076 40.800 0.026 0.000 0.917 225 D HN 0.378 nan 8.370 nan 0.000 0.524 226 S N 0.560 116.354 115.700 0.156 0.000 2.562 226 S HA 0.094 4.564 4.470 0.000 0.000 0.281 226 S C 1.829 176.533 174.600 0.174 0.000 1.333 226 S CA -0.368 57.890 58.200 0.098 0.000 1.052 226 S CB 1.125 64.355 63.200 0.050 0.000 0.884 226 S HN 0.150 nan 8.310 nan 0.000 0.506 227 L N 2.751 124.020 121.223 0.077 0.000 2.265 227 L HA -0.147 4.193 4.340 0.000 0.000 0.215 227 L C 2.091 179.004 176.870 0.072 0.000 1.117 227 L CA 0.919 55.818 54.840 0.097 0.000 0.782 227 L CB -0.818 41.238 42.059 -0.005 0.000 0.914 227 L HN 0.768 nan 8.230 nan 0.000 0.441 228 I N -2.445 118.121 120.570 -0.005 0.000 2.530 228 I HA -0.282 3.888 4.170 0.000 0.000 0.257 228 I C 2.250 178.294 176.117 -0.121 0.000 1.179 228 I CA 1.359 62.623 61.300 -0.060 0.000 1.440 228 I CB -0.457 37.469 38.000 -0.122 0.000 1.087 228 I HN 0.309 nan 8.210 nan 0.000 0.440 229 Q N -0.155 119.583 119.800 -0.102 0.000 2.319 229 Q HA 0.174 4.514 4.340 0.000 0.000 0.202 229 Q C -0.607 175.079 176.000 -0.524 0.000 0.896 229 Q CA -0.108 55.565 55.803 -0.217 0.000 0.942 229 Q CB 0.341 28.922 28.738 -0.262 0.000 1.083 229 Q HN 0.588 nan 8.270 nan 0.000 0.510 230 Y N -1.069 119.069 120.300 -0.271 0.000 2.429 230 Y HA 0.437 4.987 4.550 0.000 0.000 0.342 230 Y C -1.162 174.503 175.900 -0.393 0.000 1.004 230 Y CA -0.896 57.098 58.100 -0.176 0.000 1.075 230 Y CB 1.105 39.505 38.460 -0.101 0.000 1.214 230 Y HN 0.012 nan 8.280 nan 0.000 0.455 231 W N 2.221 123.662 121.300 0.235 0.000 2.830 231 W HA 0.392 5.052 4.660 0.000 0.000 0.335 231 W C -0.933 175.747 176.519 0.269 0.000 1.043 231 W CA -0.825 56.634 57.345 0.189 0.000 1.239 231 W CB 1.073 30.582 29.460 0.082 0.000 1.378 231 W HN 0.340 nan 8.180 nan 0.000 0.456 232 N N 3.880 122.847 118.700 0.444 0.000 2.399 232 N HA 0.245 4.985 4.740 0.000 0.000 0.259 232 N C -0.520 175.256 175.510 0.443 0.000 1.160 232 N CA 0.082 53.382 53.050 0.418 0.000 0.946 232 N CB 0.636 39.304 38.487 0.301 0.000 1.156 232 N HN 0.375 nan 8.380 nan 0.000 0.489 233 I N 2.155 122.946 120.570 0.368 0.000 2.312 233 I HA 0.185 4.355 4.170 0.000 0.000 0.291 233 I C 0.462 176.676 176.117 0.162 0.000 1.031 233 I CA -0.304 61.095 61.300 0.165 0.000 1.293 233 I CB 0.533 38.446 38.000 -0.144 0.000 1.403 233 I HN 0.306 nan 8.210 nan 0.000 0.484 234 N N 4.676 123.494 118.700 0.197 0.000 2.455 234 N HA 0.403 5.143 4.740 0.000 0.000 0.278 234 N C -1.062 174.476 175.510 0.045 0.000 1.291 234 N CA -0.596 52.504 53.050 0.084 0.000 0.780 234 N CB 1.576 40.191 38.487 0.213 0.000 1.520 234 N HN 0.129 nan 8.380 nan 0.000 0.486 235 Y N 0.425 120.742 120.300 0.029 0.000 2.299 235 Y HA 0.285 4.835 4.550 0.000 0.000 0.335 235 Y C 0.960 176.862 175.900 0.003 0.000 1.287 235 Y CA -0.315 57.716 58.100 -0.115 0.000 1.424 235 Y CB 0.383 38.730 38.460 -0.189 0.000 1.326 235 Y HN 0.205 nan 8.280 nan 0.000 0.567 236 L N 1.412 122.734 121.223 0.165 0.000 2.499 236 L HA -0.092 4.248 4.340 0.000 0.000 0.281 236 L C 1.477 178.426 176.870 0.131 0.000 1.234 236 L CA 0.130 55.057 54.840 0.144 0.000 0.839 236 L CB 0.221 42.326 42.059 0.077 0.000 1.104 236 L HN 0.740 nan 8.230 nan 0.000 0.500 237 D N 1.886 122.377 120.400 0.152 0.000 2.248 237 D HA -0.292 4.348 4.640 0.000 0.000 0.189 237 D C 1.105 177.443 176.300 0.064 0.000 1.011 237 D CA 2.147 56.220 54.000 0.121 0.000 0.868 237 D CB 0.078 40.963 40.800 0.141 0.000 0.931 237 D HN 0.641 nan 8.370 nan 0.000 0.449 238 N N -0.309 118.409 118.700 0.030 0.000 2.517 238 N HA 0.160 4.900 4.740 0.000 0.000 0.285 238 N C -2.002 173.467 175.510 -0.067 0.000 1.528 238 N CA -0.312 52.726 53.050 -0.020 0.000 0.892 238 N CB 0.504 38.984 38.487 -0.012 0.000 1.356 238 N HN 0.029 nan 8.380 nan 0.000 0.495 239 D N -0.530 119.818 120.400 -0.087 0.000 2.591 239 D HA 0.277 4.917 4.640 0.000 0.000 0.222 239 D C -0.356 175.794 176.300 -0.250 0.000 1.360 239 D CA -0.331 53.579 54.000 -0.150 0.000 0.967 239 D CB 1.346 42.086 40.800 -0.100 0.000 1.456 239 D HN 0.085 nan 8.370 nan 0.000 0.588 240 A N 2.224 124.777 122.820 -0.445 0.000 2.278 240 A HA 0.075 4.395 4.320 0.000 0.000 0.212 240 A C 1.543 178.701 177.584 -0.709 0.000 1.213 240 A CA 0.791 52.260 52.037 -0.947 0.000 0.840 240 A CB -0.141 18.163 19.000 -1.160 0.000 0.866 240 A HN 0.419 nan 8.150 nan 0.000 0.489 241 S N -0.211 115.269 115.700 -0.366 0.000 2.575 241 S HA 0.167 4.637 4.470 0.000 0.000 0.215 241 S C 0.565 175.072 174.600 -0.155 0.000 0.966 241 S CA 0.004 58.071 58.200 -0.221 0.000 0.911 241 S CB -0.221 62.894 63.200 -0.142 0.000 0.780 241 S HN 0.638 nan 8.310 nan 0.000 0.514 242 K N -0.765 119.516 120.400 -0.197 0.000 2.499 242 K HA 0.576 4.896 4.320 0.000 0.000 0.277 242 K C -1.934 174.588 176.600 -0.130 0.000 1.025 242 K CA -1.014 55.227 56.287 -0.078 0.000 0.900 242 K CB 0.874 33.380 32.500 0.011 0.000 1.494 242 K HN 0.118 nan 8.250 nan 0.000 0.442 243 Y N 0.113 120.508 120.300 0.158 0.000 2.536 243 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 243 Y C -0.294 175.695 175.900 0.148 0.000 1.000 243 Y CA -1.231 56.956 58.100 0.145 0.000 1.051 243 Y CB 1.783 40.291 38.460 0.079 0.000 1.259 243 Y HN 0.307 nan 8.280 nan 0.000 0.468 244 I N 3.472 124.188 120.570 0.244 0.000 2.530 244 I HA 0.358 4.528 4.170 0.000 0.000 0.297 244 I C -1.097 174.989 176.117 -0.052 0.000 1.011 244 I CA -0.986 60.349 61.300 0.058 0.000 1.107 244 I CB 1.659 39.558 38.000 -0.167 0.000 1.285 244 I HN 0.427 nan 8.210 nan 0.000 0.436 245 L N 6.645 127.800 121.223 -0.114 0.000 2.318 245 L HA 0.379 4.719 4.340 0.000 0.000 0.277 245 L C -0.797 176.141 176.870 0.114 0.000 1.008 245 L CA -0.270 54.565 54.840 -0.008 0.000 0.846 245 L CB 0.772 42.703 42.059 -0.213 0.000 1.220 245 L HN 0.276 nan 8.230 nan 0.000 0.423 246 Y N 1.902 122.369 120.300 0.278 0.000 2.313 246 Y HA 0.273 4.823 4.550 0.000 0.000 0.332 246 Y C 0.893 176.879 175.900 0.143 0.000 1.071 246 Y CA -0.282 57.924 58.100 0.176 0.000 1.169 246 Y CB 0.796 39.296 38.460 0.067 0.000 1.192 246 Y HN 0.514 nan 8.280 nan 0.000 0.487 247 N N 2.898 121.638 118.700 0.066 0.000 2.488 247 N HA 0.022 4.762 4.740 0.000 0.000 0.274 247 N C 0.468 175.925 175.510 -0.088 0.000 1.111 247 N CA -0.124 52.720 53.050 -0.344 0.000 0.974 247 N CB 1.070 39.228 38.487 -0.548 0.000 1.089 247 N HN 0.703 nan 8.380 nan 0.000 0.465 248 L N 3.382 124.535 121.223 -0.116 0.000 2.201 248 L HA -0.121 4.219 4.340 0.000 0.000 0.212 248 L C 2.443 179.325 176.870 0.021 0.000 1.105 248 L CA 1.244 56.077 54.840 -0.012 0.000 0.775 248 L CB -0.588 41.470 42.059 -0.002 0.000 0.913 248 L HN 0.666 nan 8.230 nan 0.000 0.440 249 Q N -0.108 119.724 119.800 0.054 0.000 2.170 249 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 249 Q C 0.030 176.128 176.000 0.163 0.000 0.976 249 Q CA 1.541 57.398 55.803 0.090 0.000 0.858 249 Q CB 0.056 28.832 28.738 0.064 0.000 0.907 249 Q HN 0.350 nan 8.270 nan 0.000 0.433 250 D N -1.708 118.846 120.400 0.257 0.000 2.318 250 D HA 0.073 4.713 4.640 0.000 0.000 0.233 250 D C -0.231 176.151 176.300 0.138 0.000 1.348 250 D CA 0.421 54.549 54.000 0.212 0.000 0.983 250 D CB 0.581 41.589 40.800 0.346 0.000 1.416 250 D HN 0.150 nan 8.370 nan 0.000 0.558 251 T N 0.156 114.764 114.554 0.089 0.000 3.163 251 T HA -0.023 4.327 4.350 0.000 0.000 0.260 251 T C 1.082 175.850 174.700 0.115 0.000 1.156 251 T CA 0.521 62.673 62.100 0.086 0.000 1.072 251 T CB -0.398 68.463 68.868 -0.011 0.000 0.937 251 T HN 0.293 nan 8.240 nan 0.000 0.528 252 N N 0.464 119.224 118.700 0.099 0.000 2.521 252 N HA 0.104 4.844 4.740 0.000 0.000 0.188 252 N C 0.424 176.018 175.510 0.140 0.000 1.146 252 N CA 0.168 53.286 53.050 0.114 0.000 0.893 252 N CB 0.174 38.710 38.487 0.082 0.000 0.975 252 N HN 0.381 nan 8.380 nan 0.000 0.451 253 R N 0.456 121.018 120.500 0.104 0.000 2.740 253 R HA 0.581 4.921 4.340 0.000 0.000 0.282 253 R C -0.935 175.361 176.300 -0.007 0.000 0.969 253 R CA -0.869 55.225 56.100 -0.009 0.000 0.918 253 R CB 2.248 32.428 30.300 -0.201 0.000 1.175 253 R HN -0.137 nan 8.270 nan 0.000 0.464 254 V N -0.479 119.424 119.914 -0.018 0.000 3.130 254 V HA 0.500 4.620 4.120 0.000 0.000 0.310 254 V C -0.724 175.422 176.094 0.086 0.000 1.158 254 V CA -1.336 60.989 62.300 0.042 0.000 1.029 254 V CB 1.796 33.621 31.823 0.004 0.000 1.057 254 V HN 0.590 nan 8.190 nan 0.000 0.436 255 L N 3.056 124.371 121.223 0.154 0.000 2.559 255 L HA 0.447 4.787 4.340 0.000 0.000 0.274 255 L C -0.124 176.946 176.870 0.334 0.000 1.205 255 L CA 1.347 56.235 54.840 0.079 0.000 0.907 255 L CB -0.334 41.490 42.059 -0.392 0.000 1.153 255 L HN 1.051 nan 8.230 nan 0.000 0.490 256 D N 3.821 124.409 120.400 0.312 0.000 2.947 256 D HA 0.214 4.854 4.640 0.000 0.000 0.224 256 D C -1.449 175.014 176.300 0.273 0.000 1.230 256 D CA -0.436 53.717 54.000 0.255 0.000 0.871 256 D CB 2.246 43.128 40.800 0.137 0.000 1.671 256 D HN 0.226 nan 8.370 nan 0.000 0.507 257 V N 4.667 124.675 119.914 0.157 0.000 2.408 257 V HA 0.067 4.187 4.120 0.000 0.000 0.267 257 V C 0.105 176.284 176.094 0.142 0.000 1.047 257 V CA -0.643 61.740 62.300 0.139 0.000 0.937 257 V CB 0.388 32.192 31.823 -0.032 0.000 0.999 257 V HN 0.513 nan 8.190 nan 0.000 0.472 258 Y N 6.462 126.833 120.300 0.118 0.000 2.852 258 Y HA -0.101 4.449 4.550 0.000 0.000 0.343 258 Y C 1.262 177.202 175.900 0.068 0.000 1.280 258 Y CA 0.874 59.046 58.100 0.119 0.000 1.604 258 Y CB -0.438 38.133 38.460 0.184 0.000 1.216 258 Y HN 0.917 nan 8.280 nan 0.000 0.541 259 N N 3.497 121.883 118.700 -0.523 0.000 2.701 259 N HA -0.307 4.433 4.740 0.000 0.000 0.250 259 N C 0.134 175.525 175.510 -0.199 0.000 1.046 259 N CA 1.483 54.271 53.050 -0.437 0.000 0.733 259 N CB -1.139 36.965 38.487 -0.638 0.000 0.973 259 N HN 0.735 nan 8.380 nan 0.000 0.541 260 S N -2.882 112.741 115.700 -0.128 0.000 3.473 260 S HA -0.304 4.166 4.470 0.000 0.000 0.339 260 S C 0.153 174.711 174.600 -0.070 0.000 1.148 260 S CA 1.259 59.398 58.200 -0.101 0.000 0.969 260 S CB -0.958 62.175 63.200 -0.113 0.000 0.936 260 S HN 0.699 nan 8.310 nan 0.000 0.530 261 Q N 0.331 120.118 119.800 -0.023 0.000 2.352 261 Q HA 0.511 4.852 4.340 0.000 0.000 0.260 261 Q C 1.446 177.440 176.000 -0.011 0.000 0.976 261 Q CA 0.552 56.361 55.803 0.010 0.000 0.881 261 Q CB 0.442 29.239 28.738 0.099 0.000 1.235 261 Q HN 0.704 nan 8.270 nan 0.000 0.419 262 I N -0.973 119.577 120.570 -0.034 0.000 4.139 262 I HA 0.507 4.678 4.170 0.000 0.000 0.335 262 I C 0.455 176.529 176.117 -0.072 0.000 1.327 262 I CA -0.472 60.794 61.300 -0.057 0.000 1.112 262 I CB 0.412 38.369 38.000 -0.073 0.000 1.058 262 I HN 0.415 nan 8.210 nan 0.000 0.396 263 A N 2.378 125.156 122.820 -0.071 0.000 2.531 263 A HA 0.134 4.454 4.320 0.000 0.000 0.236 263 A C 0.066 177.527 177.584 -0.205 0.000 1.062 263 A CA -0.025 51.935 52.037 -0.129 0.000 0.760 263 A CB -0.221 18.722 19.000 -0.095 0.000 0.995 263 A HN 0.510 nan 8.150 nan 0.000 0.501 264 N N 0.638 119.092 118.700 -0.411 0.000 2.292 264 N HA 0.214 4.954 4.740 0.000 0.000 0.258 264 N C 1.264 176.485 175.510 -0.481 0.000 1.261 264 N CA 1.804 54.370 53.050 -0.807 0.000 0.845 264 N CB 0.554 37.981 38.487 -1.767 0.000 1.064 264 N HN 1.313 nan 8.380 nan 0.000 0.471 265 G N 1.015 109.773 108.800 -0.070 0.000 2.176 265 G HA2 -0.283 3.677 3.960 0.000 0.000 0.232 265 G HA3 -0.283 3.677 3.960 0.000 0.000 0.232 265 G C 0.232 175.103 174.900 -0.048 0.000 0.986 265 G CA 0.270 45.457 45.100 0.144 0.000 0.643 265 G HN 0.631 nan 8.290 nan 0.000 0.522 266 T N 2.953 117.496 114.554 -0.020 0.000 2.902 266 T HA 0.290 4.640 4.350 0.000 0.000 0.301 266 T C 0.504 175.208 174.700 0.007 0.000 1.012 266 T CA 0.019 62.129 62.100 0.017 0.000 1.151 266 T CB 0.288 69.204 68.868 0.081 0.000 0.946 266 T HN 0.293 nan 8.240 nan 0.000 0.542 267 H N 1.949 121.043 119.070 0.040 0.000 2.848 267 H HA 0.165 4.721 4.556 0.000 0.000 0.341 267 H C 0.084 175.496 175.328 0.140 0.000 1.060 267 H CA -0.018 56.020 56.048 -0.017 0.000 1.444 267 H CB 0.567 30.225 29.762 -0.173 0.000 1.446 267 H HN 0.239 nan 8.280 nan 0.000 0.583 268 V N 6.125 126.197 119.914 0.265 0.000 2.481 268 V HA 0.300 4.420 4.120 0.000 0.000 0.286 268 V C 0.858 177.129 176.094 0.295 0.000 1.042 268 V CA -0.368 62.099 62.300 0.278 0.000 0.928 268 V CB 1.200 33.152 31.823 0.215 0.000 0.986 268 V HN 0.611 nan 8.190 nan 0.000 0.462 269 I N 1.851 122.588 120.570 0.279 0.000 3.343 269 I HA 0.820 4.990 4.170 0.000 0.000 0.315 269 I C -1.228 174.949 176.117 0.100 0.000 1.153 269 I CA -1.109 60.343 61.300 0.254 0.000 0.952 269 I CB 2.491 40.674 38.000 0.306 0.000 1.287 269 I HN 0.243 nan 8.210 nan 0.000 0.472 270 V N 2.056 121.919 119.914 -0.085 0.000 2.448 270 V HA 0.582 4.702 4.120 0.000 0.000 0.295 270 V C -0.969 174.956 176.094 -0.281 0.000 1.025 270 V CA 0.004 62.077 62.300 -0.379 0.000 0.859 270 V CB 1.217 32.278 31.823 -1.269 0.000 0.988 270 V HN 0.776 nan 8.190 nan 0.000 0.431 271 D N 1.728 122.040 120.400 -0.147 0.000 2.596 271 D HA 0.385 5.025 4.640 0.000 0.000 0.262 271 D C -0.418 175.866 176.300 -0.027 0.000 1.210 271 D CA -0.402 53.573 54.000 -0.042 0.000 0.873 271 D CB 2.505 43.333 40.800 0.046 0.000 1.408 271 D HN 0.389 nan 8.370 nan 0.000 0.441 272 S N 0.921 116.622 115.700 0.001 0.000 2.563 272 S HA -0.030 4.440 4.470 0.000 0.000 0.294 272 S C -0.187 174.326 174.600 -0.145 0.000 1.279 272 S CA -0.065 58.105 58.200 -0.050 0.000 1.069 272 S CB -0.296 62.869 63.200 -0.059 0.000 0.828 272 S HN 0.334 nan 8.310 nan 0.000 0.497 273 Y N 3.936 124.112 120.300 -0.207 0.000 2.620 273 Y HA -0.023 4.527 4.550 0.000 0.000 0.330 273 Y C 1.213 176.859 175.900 -0.423 0.000 1.186 273 Y CA 0.834 58.828 58.100 -0.177 0.000 1.467 273 Y CB 0.243 38.708 38.460 0.008 0.000 1.262 273 Y HN 0.772 nan 8.280 nan 0.000 0.550 274 H N 3.557 122.193 119.070 -0.723 0.000 3.680 274 H HA 0.173 4.730 4.556 0.000 0.000 0.260 274 H C 1.492 176.325 175.328 -0.824 0.000 1.183 274 H CA 0.412 56.087 56.048 -0.622 0.000 1.159 274 H CB 0.878 30.477 29.762 -0.271 0.000 1.567 274 H HN 0.971 nan 8.280 nan 0.000 0.648 275 G N 1.959 110.108 108.800 -1.085 0.000 2.148 275 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 275 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 275 G C 0.179 174.964 174.900 -0.191 0.000 0.981 275 G CA 0.241 45.033 45.100 -0.513 0.000 0.670 275 G HN 0.260 nan 8.290 nan 0.000 0.528 276 N N 0.088 118.680 118.700 -0.180 0.000 2.354 276 N HA 0.321 5.061 4.740 0.000 0.000 0.246 276 N C 1.998 177.431 175.510 -0.128 0.000 1.285 276 N CA 0.635 53.610 53.050 -0.125 0.000 0.925 276 N CB 0.341 38.760 38.487 -0.114 0.000 1.174 276 N HN 0.413 nan 8.380 nan 0.000 0.478 277 T N -1.898 112.576 114.554 -0.133 0.000 2.833 277 T HA -0.182 4.168 4.350 0.000 0.000 0.269 277 T C 1.164 175.722 174.700 -0.237 0.000 1.054 277 T CA 1.158 63.159 62.100 -0.166 0.000 1.135 277 T CB -0.327 68.451 68.868 -0.150 0.000 0.869 277 T HN 0.627 nan 8.240 nan 0.000 0.466 278 N N 1.416 119.991 118.700 -0.208 0.000 2.550 278 N HA -0.100 4.640 4.740 0.000 0.000 0.186 278 N C 1.290 176.639 175.510 -0.269 0.000 1.110 278 N CA 0.546 53.448 53.050 -0.247 0.000 0.912 278 N CB -0.334 38.061 38.487 -0.153 0.000 0.968 278 N HN 0.637 nan 8.380 nan 0.000 0.448 279 Q N -0.432 119.245 119.800 -0.206 0.000 2.194 279 Q HA 0.206 4.546 4.340 0.000 0.000 0.214 279 Q C -0.343 175.595 176.000 -0.103 0.000 0.838 279 Q CA -0.124 55.635 55.803 -0.074 0.000 0.972 279 Q CB 0.731 29.473 28.738 0.006 0.000 1.131 279 Q HN 0.455 nan 8.270 nan 0.000 0.498 280 Q N 0.118 119.725 119.800 -0.322 0.000 2.271 280 Q HA 0.323 4.663 4.340 0.000 0.000 0.258 280 Q C -1.416 174.317 176.000 -0.445 0.000 0.936 280 Q CA -0.230 55.448 55.803 -0.208 0.000 0.909 280 Q CB 1.159 29.813 28.738 -0.140 0.000 1.253 280 Q HN 0.108 nan 8.270 nan 0.000 0.440 281 W N 2.682 123.988 121.300 0.010 0.000 2.736 281 W HA 0.545 5.205 4.660 0.000 0.000 0.335 281 W C -0.702 175.871 176.519 0.089 0.000 1.059 281 W CA -0.498 56.840 57.345 -0.011 0.000 1.226 281 W CB 1.094 30.507 29.460 -0.078 0.000 1.416 281 W HN 0.415 nan 8.180 nan 0.000 0.505 282 I N 4.297 125.010 120.570 0.237 0.000 2.312 282 I HA 0.343 4.513 4.170 0.000 0.000 0.290 282 I C -0.279 175.937 176.117 0.165 0.000 1.008 282 I CA -0.535 60.887 61.300 0.204 0.000 1.226 282 I CB 0.505 38.536 38.000 0.053 0.000 1.371 282 I HN 0.176 nan 8.210 nan 0.000 0.468 283 I N 6.722 127.390 120.570 0.163 0.000 2.404 283 I HA 0.409 4.579 4.170 0.000 0.000 0.293 283 I C -0.342 175.801 176.117 0.044 0.000 0.992 283 I CA -0.555 60.721 61.300 -0.040 0.000 1.149 283 I CB 1.226 38.941 38.000 -0.476 0.000 1.315 283 I HN 0.545 nan 8.210 nan 0.000 0.446 284 N N 5.110 123.829 118.700 0.033 0.000 2.225 284 N HA 0.437 5.177 4.740 0.000 0.000 0.298 284 N C -1.085 174.432 175.510 0.013 0.000 1.076 284 N CA -0.703 52.366 53.050 0.033 0.000 0.792 284 N CB 2.598 41.100 38.487 0.026 0.000 1.498 284 N HN 0.234 nan 8.380 nan 0.000 0.474 285 L N 2.328 123.559 121.223 0.013 0.000 2.456 285 L HA 0.202 4.542 4.340 0.000 0.000 0.272 285 L C 1.066 177.935 176.870 -0.001 0.000 1.189 285 L CA 0.071 54.917 54.840 0.010 0.000 0.846 285 L CB 0.027 42.095 42.059 0.015 0.000 1.111 285 L HN 0.414 nan 8.230 nan 0.000 0.475 286 I N 0.000 120.577 120.570 0.012 0.000 2.984 286 I HA 0.000 4.170 4.170 0.000 0.000 0.288 286 I CA 0.000 61.309 61.300 0.015 0.000 1.566 286 I CB 0.000 38.034 38.000 0.057 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494