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 2a3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSQFLLSVRE FMQTRYYAKK TIEAYLHWIT RYIHFHNKKH PSLMGDKEVE DATA SEQUENCE EFLTYLAVQG KVATKTQSLA LNSLSFLYKE ILKTPLSLEI RFQRSQLERK DATA SEQUENCE LPVVLTRDEI RRLLEIVDPK HQLPIKLLYG SGLRLMECMR LRVQDIDFDY DATA SEQUENCE GAIRIWQGKG GKNRTVTLAK ELYPHLKEQI ALAKRYYDRD LHQKNYGGVW DATA SEQUENCE LPTALKEKYP NAPYEFRWHY LFPSFQLSLD PESDVMRRHH MNETVLQKAV DATA SEQUENCE RRSAQEAGIE KTVTCHTLRH SFATHLLEVG ADIRTVQEQL GHTDVKTTQI DATA SEQUENCE YTHXXXXXXS GVLSPLSRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.959 174.900 0.099 0.000 0.946 2 G CA 0.000 45.142 45.100 0.070 0.000 0.502 3 S N -1.169 114.573 115.700 0.070 0.000 2.607 3 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 3 S C 1.561 176.204 174.600 0.071 0.000 0.969 3 S CA 1.301 59.539 58.200 0.063 0.000 0.927 3 S CB 0.446 63.667 63.200 0.034 0.000 0.772 3 S HN 0.605 nan 8.310 nan 0.000 0.533 4 Q N -0.299 119.560 119.800 0.099 0.000 2.402 4 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 4 Q C 1.435 177.516 176.000 0.135 0.000 0.919 4 Q CA 0.311 56.171 55.803 0.094 0.000 0.923 4 Q CB -0.105 28.685 28.738 0.087 0.000 1.048 4 Q HN 0.630 nan 8.270 nan 0.000 0.515 5 F N 0.314 120.274 119.950 0.017 0.000 2.234 5 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 5 F C 1.344 177.138 175.800 -0.010 0.000 1.089 5 F CA 0.944 58.951 58.000 0.012 0.000 1.343 5 F CB 0.068 39.071 39.000 0.005 0.000 1.040 5 F HN 0.020 nan 8.300 nan 0.000 0.498 6 L N 0.027 121.243 121.223 -0.012 0.000 2.141 6 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 6 L C 2.446 179.248 176.870 -0.115 0.000 1.094 6 L CA 0.499 55.272 54.840 -0.112 0.000 0.763 6 L CB -0.718 41.344 42.059 0.004 0.000 0.908 6 L HN 0.271 nan 8.230 nan 0.000 0.437 7 L N 0.038 121.228 121.223 -0.055 0.000 2.156 7 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 7 L C 2.694 179.533 176.870 -0.052 0.000 1.095 7 L CA 2.074 56.892 54.840 -0.035 0.000 0.770 7 L CB -0.518 41.539 42.059 -0.003 0.000 0.914 7 L HN 0.397 nan 8.230 nan 0.000 0.439 8 S N -1.235 114.409 115.700 -0.092 0.000 2.406 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 8 S C 1.956 176.488 174.600 -0.113 0.000 1.020 8 S CA 1.063 59.215 58.200 -0.081 0.000 0.965 8 S CB -0.728 62.425 63.200 -0.079 0.000 0.798 8 S HN 0.226 nan 8.310 nan 0.000 0.488 9 V N 2.364 122.119 119.914 -0.265 0.000 2.358 9 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 9 V C 2.930 179.029 176.094 0.009 0.000 1.047 9 V CA 2.073 64.245 62.300 -0.214 0.000 1.035 9 V CB -0.843 30.772 31.823 -0.346 0.000 0.658 9 V HN 0.545 nan 8.190 nan 0.000 0.452 10 R N -0.045 120.444 120.500 -0.019 0.000 2.096 10 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 10 R C 2.262 178.586 176.300 0.040 0.000 1.127 10 R CA 1.519 57.628 56.100 0.015 0.000 0.968 10 R CB -0.105 30.190 30.300 -0.008 0.000 0.861 10 R HN 0.497 nan 8.270 nan 0.000 0.440 11 E N 0.062 120.287 120.200 0.042 0.000 2.072 11 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 11 E C 1.697 178.357 176.600 0.099 0.000 0.985 11 E CA 0.950 57.377 56.400 0.047 0.000 0.801 11 E CB -0.393 29.331 29.700 0.040 0.000 0.750 11 E HN 0.336 nan 8.360 nan 0.000 0.452 12 F N 1.468 121.411 119.950 -0.012 0.000 2.069 12 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 12 F C 2.406 178.262 175.800 0.092 0.000 1.113 12 F CA 1.667 59.685 58.000 0.031 0.000 1.214 12 F CB -0.214 38.793 39.000 0.012 0.000 0.978 12 F HN -0.088 nan 8.300 nan 0.000 0.474 13 M N -0.127 119.660 119.600 0.312 0.000 2.117 13 M HA -0.254 4.226 4.480 -0.000 0.000 0.262 13 M C 2.188 178.552 176.300 0.106 0.000 1.065 13 M CA 1.832 57.250 55.300 0.198 0.000 1.114 13 M CB -0.643 31.977 32.600 0.034 0.000 1.361 13 M HN 0.260 nan 8.290 nan 0.000 0.408 14 Q N -0.688 119.112 119.800 0.000 0.000 2.170 14 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 14 Q C 1.943 177.773 176.000 -0.283 0.000 0.976 14 Q CA 1.754 57.479 55.803 -0.129 0.000 0.858 14 Q CB -0.315 28.350 28.738 -0.122 0.000 0.907 14 Q HN 0.522 nan 8.270 nan 0.000 0.433 15 T N 0.736 115.180 114.554 -0.183 0.000 2.857 15 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 15 T C 1.408 176.058 174.700 -0.084 0.000 1.048 15 T CA 0.691 62.684 62.100 -0.179 0.000 1.139 15 T CB 0.035 68.835 68.868 -0.112 0.000 0.874 15 T HN 0.145 nan 8.240 nan 0.000 0.455 16 R N 0.635 121.091 120.500 -0.073 0.000 2.328 16 R HA 0.104 4.444 4.340 -0.000 0.000 0.206 16 R C -0.240 176.114 176.300 0.090 0.000 0.990 16 R CA -0.088 56.019 56.100 0.013 0.000 1.085 16 R CB -1.207 29.117 30.300 0.039 0.000 0.998 16 R HN 0.513 nan 8.270 nan 0.000 0.484 17 Y N -0.888 119.395 120.300 -0.028 0.000 3.225 17 Y HA -0.312 4.237 4.550 -0.000 0.000 0.211 17 Y C -0.069 175.785 175.900 -0.077 0.000 1.223 17 Y CA 0.163 58.239 58.100 -0.041 0.000 1.284 17 Y CB -2.704 35.714 38.460 -0.069 0.000 1.367 17 Y HN 0.127 nan 8.280 nan 0.000 0.566 18 Y N -0.222 120.062 120.300 -0.025 0.000 2.357 18 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 18 Y C 1.107 176.968 175.900 -0.065 0.000 1.260 18 Y CA -0.269 57.789 58.100 -0.070 0.000 1.425 18 Y CB 0.495 38.855 38.460 -0.167 0.000 1.326 18 Y HN 0.317 nan 8.280 nan 0.000 0.580 19 A N 2.957 125.815 122.820 0.064 0.000 2.448 19 A HA 0.074 4.394 4.320 -0.000 0.000 0.239 19 A C 1.386 178.980 177.584 0.017 0.000 1.080 19 A CA -0.480 51.579 52.037 0.036 0.000 0.779 19 A CB 0.365 19.375 19.000 0.016 0.000 1.026 19 A HN 0.813 nan 8.150 nan 0.000 0.499 20 K N 0.725 121.137 120.400 0.019 0.000 2.002 20 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 20 K C 1.770 178.361 176.600 -0.015 0.000 1.048 20 K CA 1.533 57.822 56.287 0.003 0.000 0.930 20 K CB -0.296 32.213 32.500 0.015 0.000 0.714 20 K HN 0.630 nan 8.250 nan 0.000 0.438 21 K N 0.492 120.887 120.400 -0.008 0.000 2.152 21 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 21 K C 2.110 178.690 176.600 -0.033 0.000 1.048 21 K CA 1.215 57.497 56.287 -0.009 0.000 0.933 21 K CB -0.501 32.001 32.500 0.004 0.000 0.721 21 K HN 0.192 nan 8.250 nan 0.000 0.447 22 T N 1.849 116.354 114.554 -0.082 0.000 2.777 22 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 22 T C 2.061 176.568 174.700 -0.322 0.000 1.040 22 T CA 0.849 62.810 62.100 -0.231 0.000 1.141 22 T CB -0.113 68.584 68.868 -0.285 0.000 0.868 22 T HN 0.129 nan 8.240 nan 0.000 0.444 23 I N 1.171 121.619 120.570 -0.204 0.000 2.179 23 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 23 I C 2.615 178.711 176.117 -0.035 0.000 1.088 23 I CA 1.463 62.671 61.300 -0.152 0.000 1.357 23 I CB -0.444 37.510 38.000 -0.077 0.000 1.051 23 I HN 0.354 nan 8.210 nan 0.000 0.409 24 E N 1.165 121.359 120.200 -0.010 0.000 2.051 24 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 24 E C 2.365 179.018 176.600 0.089 0.000 0.991 24 E CA 1.344 57.762 56.400 0.030 0.000 0.799 24 E CB -0.280 29.427 29.700 0.012 0.000 0.748 24 E HN 0.528 nan 8.360 nan 0.000 0.449 25 A N 1.207 124.094 122.820 0.111 0.000 1.865 25 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 25 A C 2.016 179.881 177.584 0.468 0.000 1.191 25 A CA 1.538 53.728 52.037 0.255 0.000 0.623 25 A CB -0.924 18.245 19.000 0.283 0.000 0.826 25 A HN 0.228 nan 8.150 nan 0.000 0.444 26 Y N -0.285 120.091 120.300 0.127 0.000 2.128 26 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 26 Y C 2.450 178.445 175.900 0.157 0.000 1.154 26 Y CA 0.567 58.748 58.100 0.134 0.000 1.149 26 Y CB -0.849 37.563 38.460 -0.080 0.000 0.976 26 Y HN 0.121 nan 8.280 nan 0.000 0.505 27 L N -0.359 121.016 121.223 0.253 0.000 1.989 27 L HA -0.299 4.041 4.340 -0.000 0.000 0.211 27 L C 2.563 179.493 176.870 0.100 0.000 1.071 27 L CA 2.365 57.288 54.840 0.139 0.000 0.749 27 L CB -1.580 40.521 42.059 0.070 0.000 0.890 27 L HN 0.405 nan 8.230 nan 0.000 0.431 28 H N -1.123 117.918 119.070 -0.047 0.000 2.357 28 H HA -0.264 4.292 4.556 -0.000 0.000 0.296 28 H C 2.128 177.263 175.328 -0.323 0.000 1.108 28 H CA 2.463 58.370 56.048 -0.236 0.000 1.273 28 H CB -0.332 29.205 29.762 -0.376 0.000 1.367 28 H HN 0.369 nan 8.280 nan 0.000 0.498 29 W N 0.068 121.569 121.300 0.335 0.000 2.518 29 W HA 0.003 4.663 4.660 -0.000 0.000 0.273 29 W C 2.581 179.191 176.519 0.152 0.000 1.247 29 W CA -0.224 57.296 57.345 0.292 0.000 1.288 29 W CB 0.125 29.728 29.460 0.239 0.000 1.107 29 W HN 0.124 nan 8.180 nan 0.000 0.586 30 I N 0.027 120.753 120.570 0.260 0.000 2.286 30 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 30 I C 2.155 178.360 176.117 0.146 0.000 1.104 30 I CA 1.447 62.861 61.300 0.190 0.000 1.397 30 I CB -1.714 36.377 38.000 0.151 0.000 1.072 30 I HN -0.083 nan 8.210 nan 0.000 0.417 31 T N 2.042 116.620 114.554 0.039 0.000 2.595 31 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 31 T C 1.631 176.296 174.700 -0.058 0.000 1.058 31 T CA 1.691 63.767 62.100 -0.040 0.000 1.166 31 T CB -0.359 68.418 68.868 -0.152 0.000 0.863 31 T HN 0.437 nan 8.240 nan 0.000 0.415 32 R N 0.537 120.948 120.500 -0.148 0.000 2.340 32 R HA 0.084 4.424 4.340 -0.000 0.000 0.215 32 R C 1.710 177.967 176.300 -0.072 0.000 1.017 32 R CA 0.395 56.463 56.100 -0.054 0.000 1.111 32 R CB -0.499 29.728 30.300 -0.122 0.000 1.049 32 R HN 0.518 nan 8.270 nan 0.000 0.490 33 Y N 1.624 121.693 120.300 -0.386 0.000 2.314 33 Y HA 0.138 4.688 4.550 -0.000 0.000 0.294 33 Y C 1.860 177.538 175.900 -0.370 0.000 1.139 33 Y CA 0.371 57.917 58.100 -0.924 0.000 1.162 33 Y CB -0.047 38.075 38.460 -0.564 0.000 1.121 33 Y HN 0.084 nan 8.280 nan 0.000 0.529 34 I N -0.997 119.405 120.570 -0.280 0.000 2.394 34 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 34 I C 2.359 178.385 176.117 -0.151 0.000 1.136 34 I CA 2.111 63.252 61.300 -0.266 0.000 1.425 34 I CB -0.902 37.036 38.000 -0.104 0.000 1.079 34 I HN 0.290 nan 8.210 nan 0.000 0.425 35 H N 1.046 120.017 119.070 -0.164 0.000 2.387 35 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 35 H C 1.994 177.259 175.328 -0.105 0.000 1.090 35 H CA 2.221 58.205 56.048 -0.108 0.000 1.332 35 H CB -0.433 29.284 29.762 -0.074 0.000 1.386 35 H HN 0.475 nan 8.280 nan 0.000 0.516 36 F N 1.362 121.108 119.950 -0.339 0.000 2.025 36 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 36 F C 1.203 176.692 175.800 -0.518 0.000 1.132 36 F CA 1.372 59.093 58.000 -0.466 0.000 1.191 36 F CB -0.336 38.315 39.000 -0.582 0.000 0.963 36 F HN 0.243 nan 8.300 nan 0.000 0.481 37 H N 1.047 119.885 119.070 -0.387 0.000 2.671 37 H HA 0.073 4.629 4.556 -0.000 0.000 0.372 37 H C -0.339 174.765 175.328 -0.373 0.000 1.227 37 H CA -0.233 55.530 56.048 -0.475 0.000 1.426 37 H CB -0.221 29.332 29.762 -0.348 0.000 1.480 37 H HN 0.322 nan 8.280 nan 0.000 0.611 38 N N 2.111 120.701 118.700 -0.184 0.000 2.434 38 N HA -0.087 4.653 4.740 -0.000 0.000 0.268 38 N C 0.469 175.903 175.510 -0.127 0.000 1.256 38 N CA -0.143 52.804 53.050 -0.172 0.000 0.914 38 N CB 0.785 39.186 38.487 -0.143 0.000 1.088 38 N HN 0.190 nan 8.380 nan 0.000 0.478 39 K N 3.254 123.583 120.400 -0.118 0.000 2.036 39 K HA -0.127 4.193 4.320 -0.000 0.000 0.246 39 K C -0.184 176.368 176.600 -0.080 0.000 1.189 39 K CA 0.685 56.917 56.287 -0.091 0.000 1.255 39 K CB -0.192 32.271 32.500 -0.060 0.000 0.909 39 K HN 0.503 nan 8.250 nan 0.000 0.382 40 K N 3.313 123.654 120.400 -0.097 0.000 2.156 40 K HA 0.061 4.381 4.320 -0.000 0.000 0.271 40 K C -0.422 176.116 176.600 -0.103 0.000 0.995 40 K CA -0.611 55.620 56.287 -0.092 0.000 0.890 40 K CB 0.722 33.146 32.500 -0.126 0.000 1.073 40 K HN 0.440 nan 8.250 nan 0.000 0.454 41 H N 5.981 124.954 119.070 -0.162 0.000 2.848 41 H HA 0.047 4.603 4.556 -0.000 0.000 0.317 41 H C -1.700 173.524 175.328 -0.175 0.000 1.046 41 H CA -1.378 54.536 56.048 -0.223 0.000 1.470 41 H CB 1.509 31.120 29.762 -0.250 0.000 1.483 41 H HN 0.513 nan 8.280 nan 0.000 0.548 42 P HA -0.144 nan 4.420 nan 0.000 0.223 42 P C 1.422 178.794 177.300 0.121 0.000 1.144 42 P CA 0.782 63.854 63.100 -0.046 0.000 0.783 42 P CB 0.345 31.961 31.700 -0.139 0.000 0.771 43 S N -0.644 115.219 115.700 0.271 0.000 2.428 43 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 43 S C 1.526 176.216 174.600 0.149 0.000 1.014 43 S CA 0.482 58.815 58.200 0.222 0.000 0.957 43 S CB -0.519 62.753 63.200 0.121 0.000 0.784 43 S HN -0.042 nan 8.310 nan 0.000 0.499 44 L N 1.195 122.490 121.223 0.121 0.000 2.653 44 L HA 0.441 4.781 4.340 -0.000 0.000 0.231 44 L C 0.423 177.322 176.870 0.048 0.000 1.153 44 L CA 0.485 55.353 54.840 0.047 0.000 0.933 44 L CB -1.181 40.877 42.059 -0.002 0.000 1.175 44 L HN 0.413 nan 8.230 nan 0.000 0.473 45 M N -1.690 117.987 119.600 0.128 0.000 2.819 45 M HA 0.695 5.175 4.480 -0.000 0.000 0.300 45 M C 0.463 176.830 176.300 0.113 0.000 1.237 45 M CA -0.479 54.886 55.300 0.109 0.000 0.813 45 M CB 2.620 35.299 32.600 0.132 0.000 1.755 45 M HN -0.002 nan 8.290 nan 0.000 0.484 46 G N -0.557 108.234 108.800 -0.016 0.000 2.510 46 G HA2 0.223 4.183 3.960 -0.000 0.000 0.277 46 G HA3 0.223 4.183 3.960 -0.000 0.000 0.277 46 G C -0.789 173.992 174.900 -0.198 0.000 1.223 46 G CA -0.382 44.577 45.100 -0.234 0.000 0.887 46 G HN 0.569 nan 8.290 nan 0.000 0.485 47 D N 0.749 121.046 120.400 -0.172 0.000 2.157 47 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 47 D C 2.381 178.688 176.300 0.010 0.000 1.004 47 D CA 1.726 55.677 54.000 -0.081 0.000 0.854 47 D CB 0.017 40.792 40.800 -0.041 0.000 0.936 47 D HN 0.351 nan 8.370 nan 0.000 0.446 48 K N 0.979 121.394 120.400 0.023 0.000 1.987 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 48 K C 2.169 178.850 176.600 0.135 0.000 1.051 48 K CA 1.366 57.693 56.287 0.068 0.000 0.942 48 K CB -0.898 31.626 32.500 0.040 0.000 0.722 48 K HN 0.213 nan 8.250 nan 0.000 0.444 49 E N 0.931 121.214 120.200 0.139 0.000 2.204 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 49 E C 2.111 179.020 176.600 0.515 0.000 0.990 49 E CA 0.675 57.243 56.400 0.280 0.000 0.821 49 E CB -0.219 29.516 29.700 0.059 0.000 0.750 49 E HN 0.067 nan 8.360 nan 0.000 0.477 50 V N 1.592 121.713 119.914 0.345 0.000 2.283 50 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 50 V C 2.018 178.219 176.094 0.179 0.000 1.039 50 V CA 1.990 64.461 62.300 0.284 0.000 1.016 50 V CB -0.678 31.161 31.823 0.026 0.000 0.650 50 V HN 0.433 nan 8.190 nan 0.000 0.449 51 E N 0.238 120.523 120.200 0.143 0.000 2.527 51 E HA -0.184 4.166 4.350 -0.000 0.000 0.204 51 E C 1.441 178.155 176.600 0.191 0.000 1.132 51 E CA 1.085 57.582 56.400 0.161 0.000 0.905 51 E CB -0.140 29.688 29.700 0.213 0.000 0.875 51 E HN 0.723 nan 8.360 nan 0.000 0.548 52 E N -0.261 120.084 120.200 0.241 0.000 2.288 52 E HA 0.014 4.364 4.350 -0.000 0.000 0.200 52 E C 1.312 178.027 176.600 0.191 0.000 0.880 52 E CA 0.027 56.598 56.400 0.286 0.000 0.971 52 E CB -0.189 29.770 29.700 0.432 0.000 0.954 52 E HN 0.230 nan 8.360 nan 0.000 0.489 53 F N 2.390 122.315 119.950 -0.041 0.000 2.134 53 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 53 F C 1.836 177.511 175.800 -0.209 0.000 1.097 53 F CA 1.340 59.076 58.000 -0.439 0.000 1.264 53 F CB -0.223 38.703 39.000 -0.124 0.000 1.001 53 F HN -0.093 nan 8.300 nan 0.000 0.479 54 L N -0.628 120.415 121.223 -0.301 0.000 2.046 54 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 54 L C 2.318 179.014 176.870 -0.290 0.000 1.077 54 L CA 1.869 56.399 54.840 -0.516 0.000 0.747 54 L CB -1.316 40.232 42.059 -0.852 0.000 0.896 54 L HN 0.099 nan 8.230 nan 0.000 0.432 55 T N -1.307 113.206 114.554 -0.070 0.000 2.833 55 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 55 T C 1.662 176.359 174.700 -0.004 0.000 1.054 55 T CA 1.194 63.322 62.100 0.047 0.000 1.135 55 T CB -0.328 68.622 68.868 0.137 0.000 0.869 55 T HN 0.351 nan 8.240 nan 0.000 0.466 56 Y N 1.534 121.732 120.300 -0.170 0.000 2.293 56 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 56 Y C 1.793 177.565 175.900 -0.213 0.000 1.137 56 Y CA 0.754 58.757 58.100 -0.163 0.000 1.202 56 Y CB -0.456 37.806 38.460 -0.329 0.000 0.990 56 Y HN 0.142 nan 8.280 nan 0.000 0.537 57 L N -0.444 120.477 121.223 -0.504 0.000 2.072 57 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 57 L C 2.765 179.438 176.870 -0.327 0.000 1.079 57 L CA 0.928 55.462 54.840 -0.509 0.000 0.752 57 L CB -0.991 40.753 42.059 -0.524 0.000 0.906 57 L HN 0.321 nan 8.230 nan 0.000 0.436 58 A N 0.030 122.716 122.820 -0.223 0.000 1.824 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 58 A C 1.185 178.697 177.584 -0.119 0.000 1.209 58 A CA 0.837 52.800 52.037 -0.124 0.000 0.614 58 A CB -0.938 18.036 19.000 -0.043 0.000 0.852 58 A HN 0.077 nan 8.150 nan 0.000 0.447 59 V N 1.484 121.343 119.914 -0.091 0.000 2.963 59 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 59 V C 1.179 177.198 176.094 -0.124 0.000 1.077 59 V CA 0.475 62.736 62.300 -0.064 0.000 1.124 59 V CB 0.606 32.426 31.823 -0.005 0.000 0.987 59 V HN 0.927 nan 8.190 nan 0.000 0.487 60 Q N 1.164 120.917 119.800 -0.078 0.000 2.426 60 Q HA -0.279 4.061 4.340 -0.000 0.000 0.254 60 Q C 0.670 176.544 176.000 -0.209 0.000 1.017 60 Q CA 1.592 57.342 55.803 -0.089 0.000 1.083 60 Q CB -2.009 26.722 28.738 -0.012 0.000 1.552 60 Q HN 1.199 nan 8.270 nan 0.000 0.532 61 G N -0.519 108.151 108.800 -0.216 0.000 2.529 61 G HA2 0.072 4.032 3.960 -0.000 0.000 0.174 61 G HA3 0.072 4.032 3.960 -0.000 0.000 0.174 61 G C 0.137 174.962 174.900 -0.126 0.000 1.373 61 G CA -0.039 44.919 45.100 -0.237 0.000 0.820 61 G HN 0.085 nan 8.290 nan 0.000 0.962 62 K N 0.387 120.726 120.400 -0.102 0.000 2.975 62 K HA -0.143 4.177 4.320 -0.000 0.000 0.257 62 K C 0.515 177.082 176.600 -0.056 0.000 1.005 62 K CA 0.329 56.578 56.287 -0.063 0.000 0.738 62 K CB -2.195 30.281 32.500 -0.039 0.000 1.236 62 K HN 0.347 nan 8.250 nan 0.000 0.483 63 V N 0.756 120.622 119.914 -0.080 0.000 2.843 63 V HA 0.185 4.305 4.120 -0.000 0.000 0.305 63 V C 1.170 177.228 176.094 -0.060 0.000 1.065 63 V CA 0.249 62.510 62.300 -0.066 0.000 1.116 63 V CB 1.211 32.967 31.823 -0.111 0.000 0.968 63 V HN 0.474 nan 8.190 nan 0.000 0.487 64 A N 3.833 126.628 122.820 -0.042 0.000 2.407 64 A HA 0.257 4.577 4.320 -0.000 0.000 0.248 64 A C 1.569 179.119 177.584 -0.057 0.000 1.082 64 A CA 0.671 52.685 52.037 -0.038 0.000 0.785 64 A CB 0.356 19.345 19.000 -0.019 0.000 1.020 64 A HN 1.018 nan 8.150 nan 0.000 0.489 65 T N 0.478 115.006 114.554 -0.043 0.000 2.685 65 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 65 T C 1.856 176.522 174.700 -0.057 0.000 1.034 65 T CA 2.179 64.253 62.100 -0.042 0.000 1.149 65 T CB -0.306 68.546 68.868 -0.026 0.000 0.860 65 T HN 0.592 nan 8.240 nan 0.000 0.449 66 K N 0.426 120.797 120.400 -0.049 0.000 2.057 66 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 66 K C 2.516 179.052 176.600 -0.106 0.000 1.050 66 K CA 1.509 57.764 56.287 -0.053 0.000 0.935 66 K CB -1.114 31.373 32.500 -0.021 0.000 0.715 66 K HN 0.403 nan 8.250 nan 0.000 0.439 67 T N 1.589 116.074 114.554 -0.114 0.000 2.720 67 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 67 T C 1.928 176.377 174.700 -0.418 0.000 1.037 67 T CA 1.474 63.457 62.100 -0.195 0.000 1.144 67 T CB -0.082 68.731 68.868 -0.092 0.000 0.864 67 T HN 0.355 nan 8.240 nan 0.000 0.444 68 Q N 0.475 120.091 119.800 -0.308 0.000 2.084 68 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 68 Q C 2.500 178.293 176.000 -0.345 0.000 0.978 68 Q CA 1.411 56.998 55.803 -0.359 0.000 0.844 68 Q CB -0.163 28.462 28.738 -0.187 0.000 0.898 68 Q HN 0.384 nan 8.270 nan 0.000 0.426 69 S N 0.719 116.290 115.700 -0.216 0.000 2.370 69 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 69 S C 1.801 176.268 174.600 -0.223 0.000 1.033 69 S CA 0.964 59.071 58.200 -0.155 0.000 1.011 69 S CB -0.288 62.865 63.200 -0.078 0.000 0.852 69 S HN 0.405 nan 8.310 nan 0.000 0.457 70 L N 0.891 121.937 121.223 -0.294 0.000 2.017 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 70 L C 2.657 179.225 176.870 -0.503 0.000 1.073 70 L CA 1.483 56.141 54.840 -0.303 0.000 0.745 70 L CB -0.692 41.210 42.059 -0.262 0.000 0.894 70 L HN 0.367 nan 8.230 nan 0.000 0.432 71 A N -0.155 122.138 122.820 -0.879 0.000 1.892 71 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 71 A C 2.141 179.511 177.584 -0.358 0.000 1.188 71 A CA 2.109 53.699 52.037 -0.746 0.000 0.631 71 A CB -0.976 17.493 19.000 -0.884 0.000 0.822 71 A HN 0.451 nan 8.150 nan 0.000 0.447 72 L N 0.408 121.419 121.223 -0.354 0.000 2.043 72 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 72 L C 1.813 178.577 176.870 -0.178 0.000 1.075 72 L CA 2.718 57.404 54.840 -0.257 0.000 0.752 72 L CB -0.981 40.965 42.059 -0.189 0.000 0.891 72 L HN 0.487 nan 8.230 nan 0.000 0.432 73 N N -1.258 117.327 118.700 -0.191 0.000 2.142 73 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 73 N C 1.773 177.075 175.510 -0.347 0.000 1.023 73 N CA 1.400 54.341 53.050 -0.181 0.000 0.852 73 N CB -0.105 38.304 38.487 -0.130 0.000 0.998 73 N HN 0.318 nan 8.380 nan 0.000 0.424 74 S N 0.573 115.968 115.700 -0.510 0.000 2.359 74 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 74 S C 1.733 176.220 174.600 -0.188 0.000 1.035 74 S CA 0.896 58.731 58.200 -0.607 0.000 1.018 74 S CB -0.349 62.735 63.200 -0.193 0.000 0.876 74 S HN 0.149 nan 8.310 nan 0.000 0.448 75 L N 1.553 122.700 121.223 -0.127 0.000 2.017 75 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 75 L C 2.673 179.578 176.870 0.059 0.000 1.073 75 L CA 1.605 56.396 54.840 -0.081 0.000 0.745 75 L CB -1.350 40.602 42.059 -0.178 0.000 0.894 75 L HN 0.331 nan 8.230 nan 0.000 0.432 76 S N -1.195 114.520 115.700 0.025 0.000 2.383 76 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 76 S C 2.113 176.790 174.600 0.129 0.000 1.030 76 S CA 1.214 59.467 58.200 0.088 0.000 1.002 76 S CB -0.477 62.756 63.200 0.055 0.000 0.829 76 S HN 0.395 nan 8.310 nan 0.000 0.467 77 F N 2.087 122.003 119.950 -0.058 0.000 2.075 77 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 77 F C 1.858 177.640 175.800 -0.031 0.000 1.113 77 F CA 1.690 59.684 58.000 -0.010 0.000 1.218 77 F CB -0.946 38.034 39.000 -0.033 0.000 0.984 77 F HN 0.308 nan 8.300 nan 0.000 0.472 78 L N 0.026 121.160 121.223 -0.149 0.000 1.990 78 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 78 L C 2.011 178.641 176.870 -0.400 0.000 1.072 78 L CA 2.072 56.698 54.840 -0.357 0.000 0.755 78 L CB -1.433 40.468 42.059 -0.263 0.000 0.889 78 L HN 0.285 nan 8.230 nan 0.000 0.432 79 Y N -0.955 119.271 120.300 -0.122 0.000 2.583 79 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 79 Y C 2.468 178.313 175.900 -0.091 0.000 1.157 79 Y CA 1.251 59.303 58.100 -0.079 0.000 1.315 79 Y CB -0.170 38.268 38.460 -0.037 0.000 1.021 79 Y HN 0.308 nan 8.280 nan 0.000 0.536 80 K N -0.512 119.873 120.400 -0.024 0.000 2.306 80 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 80 K C 1.671 178.212 176.600 -0.099 0.000 1.083 80 K CA 0.565 56.844 56.287 -0.013 0.000 0.959 80 K CB 0.364 32.896 32.500 0.053 0.000 0.994 80 K HN -0.101 nan 8.250 nan 0.000 0.492 81 E N 0.766 120.789 120.200 -0.295 0.000 2.102 81 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 81 E C 1.936 178.169 176.600 -0.612 0.000 0.971 81 E CA 0.610 56.798 56.400 -0.354 0.000 0.821 81 E CB 0.173 29.592 29.700 -0.468 0.000 0.777 81 E HN 0.259 nan 8.360 nan 0.000 0.460 82 I N 0.988 121.097 120.570 -0.769 0.000 2.244 82 I HA -0.088 4.082 4.170 -0.000 0.000 0.231 82 I C 1.054 176.988 176.117 -0.305 0.000 1.065 82 I CA 0.458 61.357 61.300 -0.668 0.000 1.358 82 I CB -1.035 36.615 38.000 -0.583 0.000 1.130 82 I HN 0.005 nan 8.210 nan 0.000 0.411 83 L N 3.673 124.779 121.223 -0.195 0.000 2.356 83 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 83 L C 0.432 177.283 176.870 -0.030 0.000 1.132 83 L CA -0.299 54.505 54.840 -0.061 0.000 0.923 83 L CB -0.999 41.047 42.059 -0.023 0.000 1.278 83 L HN 0.206 nan 8.230 nan 0.000 0.436 84 K N 2.700 123.084 120.400 -0.027 0.000 2.215 84 K HA 0.002 4.322 4.320 -0.000 0.000 0.209 84 K C 0.212 176.836 176.600 0.040 0.000 1.135 84 K CA 0.123 56.413 56.287 0.005 0.000 1.245 84 K CB -1.255 31.253 32.500 0.015 0.000 1.129 84 K HN 0.639 nan 8.250 nan 0.000 0.225 85 T N -1.351 113.246 114.554 0.071 0.000 3.233 85 T HA 0.173 4.523 4.350 -0.000 0.000 0.324 85 T C -2.600 172.174 174.700 0.122 0.000 0.992 85 T CA -1.635 60.521 62.100 0.093 0.000 1.414 85 T CB 1.487 70.424 68.868 0.115 0.000 0.935 85 T HN 0.073 nan 8.240 nan 0.000 0.544 86 P HA 0.177 nan 4.420 nan 0.000 0.266 86 P C 0.372 177.689 177.300 0.028 0.000 1.195 86 P CA -0.419 62.727 63.100 0.077 0.000 0.768 86 P CB 1.125 32.861 31.700 0.061 0.000 0.838 87 L N 1.570 122.791 121.223 -0.003 0.000 2.468 87 L HA 0.131 4.470 4.340 -0.000 0.000 0.253 87 L C 1.567 178.425 176.870 -0.020 0.000 1.237 87 L CA -0.190 54.605 54.840 -0.075 0.000 0.823 87 L CB -0.288 41.706 42.059 -0.109 0.000 1.124 87 L HN 0.500 nan 8.230 nan 0.000 0.504 88 S N -0.003 115.686 115.700 -0.019 0.000 2.672 88 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 88 S C 0.326 174.940 174.600 0.023 0.000 1.207 88 S CA -0.860 57.343 58.200 0.005 0.000 1.002 88 S CB 1.244 64.447 63.200 0.004 0.000 0.998 88 S HN 0.403 nan 8.310 nan 0.000 0.542 89 L N 0.990 122.229 121.223 0.026 0.000 2.653 89 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 89 L C 1.143 178.030 176.870 0.028 0.000 1.169 89 L CA 0.646 55.506 54.840 0.033 0.000 0.951 89 L CB -1.486 40.589 42.059 0.028 0.000 1.181 89 L HN 0.753 nan 8.230 nan 0.000 0.460 90 E N -0.251 119.965 120.200 0.027 0.000 2.562 90 E HA 0.238 4.588 4.350 -0.000 0.000 0.214 90 E C 0.771 177.389 176.600 0.031 0.000 0.979 90 E CA -0.226 56.183 56.400 0.015 0.000 1.002 90 E CB 1.057 30.762 29.700 0.008 0.000 1.048 90 E HN 0.348 nan 8.360 nan 0.000 0.488 91 I N 2.815 123.431 120.570 0.076 0.000 3.197 91 I HA -0.176 3.994 4.170 -0.000 0.000 0.293 91 I C 0.694 176.915 176.117 0.173 0.000 1.227 91 I CA 0.745 62.134 61.300 0.148 0.000 1.369 91 I CB -0.265 37.855 38.000 0.200 0.000 1.441 91 I HN -0.302 nan 8.210 nan 0.000 0.539 92 R N 6.971 127.520 120.500 0.081 0.000 2.308 92 R HA 0.599 4.939 4.340 -0.000 0.000 0.305 92 R C -0.762 175.581 176.300 0.072 0.000 1.053 92 R CA -0.262 55.801 56.100 -0.060 0.000 0.957 92 R CB 0.880 31.146 30.300 -0.056 0.000 1.022 92 R HN 0.510 nan 8.270 nan 0.000 0.461 93 F N -0.787 119.159 119.950 -0.006 0.000 2.686 93 F HA 0.303 4.830 4.527 -0.000 0.000 0.311 93 F C -0.783 175.004 175.800 -0.021 0.000 1.128 93 F CA -1.597 56.399 58.000 -0.007 0.000 0.946 93 F CB 1.105 40.097 39.000 -0.013 0.000 1.336 93 F HN 0.183 nan 8.300 nan 0.000 0.457 94 Q N 2.433 122.343 119.800 0.184 0.000 2.244 94 Q HA 0.232 4.572 4.340 -0.000 0.000 0.276 94 Q C -0.588 175.476 176.000 0.106 0.000 1.122 94 Q CA 0.165 56.016 55.803 0.079 0.000 0.920 94 Q CB 0.317 29.095 28.738 0.068 0.000 1.186 94 Q HN 0.416 nan 8.270 nan 0.000 0.393 95 R N 2.611 123.107 120.500 -0.006 0.000 2.441 95 R HA 0.282 4.621 4.340 -0.000 0.000 0.284 95 R C 0.086 176.387 176.300 0.001 0.000 1.070 95 R CA -0.243 55.860 56.100 0.005 0.000 1.047 95 R CB 0.792 31.045 30.300 -0.078 0.000 1.016 95 R HN 0.665 nan 8.270 nan 0.000 0.477 96 S N 1.760 117.462 115.700 0.002 0.000 2.592 96 S HA -0.011 4.459 4.470 -0.000 0.000 0.256 96 S C 1.190 175.777 174.600 -0.023 0.000 1.369 96 S CA -0.219 57.968 58.200 -0.021 0.000 0.984 96 S CB 0.501 63.681 63.200 -0.035 0.000 0.919 96 S HN 0.469 nan 8.310 nan 0.000 0.576 97 Q N -0.646 119.139 119.800 -0.024 0.000 2.404 97 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 97 Q C 0.010 175.998 176.000 -0.020 0.000 0.846 97 Q CA 0.085 55.876 55.803 -0.021 0.000 0.978 97 Q CB -0.134 28.593 28.738 -0.019 0.000 1.156 97 Q HN 0.559 nan 8.270 nan 0.000 0.548 98 L N 3.893 125.103 121.223 -0.021 0.000 2.745 98 L HA -0.071 4.269 4.340 -0.000 0.000 0.273 98 L C 0.152 177.013 176.870 -0.016 0.000 1.156 98 L CA 0.407 55.236 54.840 -0.017 0.000 0.982 98 L CB 0.039 42.087 42.059 -0.018 0.000 1.295 98 L HN -0.127 nan 8.230 nan 0.000 0.483 99 E N 4.521 124.713 120.200 -0.014 0.000 2.194 99 E HA 0.131 4.481 4.350 -0.000 0.000 0.284 99 E C -0.066 176.527 176.600 -0.012 0.000 1.035 99 E CA -0.707 55.684 56.400 -0.014 0.000 0.836 99 E CB 0.744 30.436 29.700 -0.013 0.000 1.070 99 E HN 0.377 nan 8.360 nan 0.000 0.401 100 R N 2.276 122.769 120.500 -0.012 0.000 2.504 100 R HA -0.017 4.323 4.340 -0.000 0.000 0.291 100 R C 0.522 176.812 176.300 -0.017 0.000 0.974 100 R CA -0.088 56.006 56.100 -0.011 0.000 1.077 100 R CB 0.010 30.306 30.300 -0.007 0.000 0.926 100 R HN 0.228 nan 8.270 nan 0.000 0.407 101 K N 5.373 125.762 120.400 -0.018 0.000 2.382 101 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 101 K C 0.203 176.775 176.600 -0.046 0.000 1.009 101 K CA -0.525 55.746 56.287 -0.027 0.000 0.970 101 K CB 0.473 32.959 32.500 -0.024 0.000 0.934 101 K HN 0.728 nan 8.250 nan 0.000 0.479 102 L N -0.476 120.716 121.223 -0.051 0.000 2.573 102 L HA 0.107 4.447 4.340 -0.000 0.000 0.290 102 L C -2.111 174.681 176.870 -0.131 0.000 1.247 102 L CA -1.458 53.338 54.840 -0.073 0.000 0.876 102 L CB -0.871 41.156 42.059 -0.054 0.000 1.123 102 L HN 0.397 nan 8.230 nan 0.000 0.505 103 P HA 0.078 nan 4.420 nan 0.000 0.261 103 P C -0.394 176.683 177.300 -0.372 0.000 1.203 103 P CA -0.173 62.684 63.100 -0.403 0.000 0.767 103 P CB 0.645 32.006 31.700 -0.565 0.000 0.785 104 V N 5.205 124.919 119.914 -0.332 0.000 2.655 104 V HA 0.083 4.203 4.120 -0.000 0.000 0.300 104 V C 0.581 176.536 176.094 -0.232 0.000 1.044 104 V CA 0.292 62.463 62.300 -0.215 0.000 1.095 104 V CB 0.995 32.734 31.823 -0.141 0.000 0.952 104 V HN 0.234 nan 8.190 nan 0.000 0.485 105 V N 6.369 126.210 119.914 -0.122 0.000 2.524 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.297 105 V C 0.085 176.173 176.094 -0.010 0.000 1.035 105 V CA -0.491 61.772 62.300 -0.062 0.000 0.867 105 V CB 1.557 33.366 31.823 -0.024 0.000 1.004 105 V HN 0.676 nan 8.190 nan 0.000 0.426 106 L N 3.280 124.498 121.223 -0.008 0.000 2.394 106 L HA 0.450 4.790 4.340 -0.000 0.000 0.229 106 L C 0.951 177.893 176.870 0.119 0.000 1.225 106 L CA 0.177 55.029 54.840 0.020 0.000 0.829 106 L CB 0.515 42.562 42.059 -0.020 0.000 1.195 106 L HN 0.822 nan 8.230 nan 0.000 0.548 107 T N -3.613 111.015 114.554 0.124 0.000 2.916 107 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 107 T C 0.935 175.703 174.700 0.113 0.000 1.055 107 T CA -1.010 61.190 62.100 0.168 0.000 1.009 107 T CB 1.928 70.834 68.868 0.064 0.000 1.118 107 T HN 0.376 nan 8.240 nan 0.000 0.497 108 R N 1.064 121.553 120.500 -0.020 0.000 2.168 108 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 108 R C 1.850 178.143 176.300 -0.011 0.000 1.123 108 R CA 2.287 58.352 56.100 -0.060 0.000 0.928 108 R CB -1.224 29.002 30.300 -0.123 0.000 0.873 108 R HN 0.881 nan 8.270 nan 0.000 0.434 109 D N 0.484 120.877 120.400 -0.012 0.000 2.144 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 109 D C 1.653 177.950 176.300 -0.007 0.000 0.984 109 D CA 0.955 54.952 54.000 -0.006 0.000 0.834 109 D CB 0.173 40.970 40.800 -0.005 0.000 0.955 109 D HN 0.369 nan 8.370 nan 0.000 0.465 110 E N 0.213 120.411 120.200 -0.003 0.000 2.031 110 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 110 E C 2.468 179.048 176.600 -0.034 0.000 0.994 110 E CA 0.758 57.152 56.400 -0.010 0.000 0.800 110 E CB -0.012 29.687 29.700 -0.002 0.000 0.752 110 E HN 0.373 nan 8.360 nan 0.000 0.447 111 I N 0.669 121.201 120.570 -0.064 0.000 2.226 111 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 111 I C 2.696 178.759 176.117 -0.091 0.000 1.100 111 I CA 1.019 62.228 61.300 -0.152 0.000 1.374 111 I CB -0.226 37.541 38.000 -0.389 0.000 1.057 111 I HN 0.032 nan 8.210 nan 0.000 0.413 112 R N 1.380 121.854 120.500 -0.044 0.000 2.091 112 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 112 R C 2.355 178.657 176.300 0.003 0.000 1.136 112 R CA 1.656 57.755 56.100 -0.001 0.000 0.959 112 R CB -0.152 30.154 30.300 0.011 0.000 0.856 112 R HN 0.263 nan 8.270 nan 0.000 0.437 113 R N 0.075 120.572 120.500 -0.005 0.000 2.153 113 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 113 R C 2.152 178.451 176.300 -0.002 0.000 1.072 113 R CA 0.678 56.778 56.100 0.001 0.000 0.990 113 R CB -0.348 29.951 30.300 -0.001 0.000 0.889 113 R HN 0.267 nan 8.270 nan 0.000 0.452 114 L N 1.281 122.496 121.223 -0.013 0.000 2.056 114 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 114 L C 1.675 178.546 176.870 0.001 0.000 1.078 114 L CA 1.738 56.570 54.840 -0.013 0.000 0.749 114 L CB -0.427 41.613 42.059 -0.031 0.000 0.901 114 L HN 0.235 nan 8.230 nan 0.000 0.433 115 L N -0.151 121.077 121.223 0.008 0.000 2.622 115 L HA -0.107 4.233 4.340 -0.000 0.000 0.233 115 L C 2.343 179.238 176.870 0.042 0.000 1.156 115 L CA 0.018 54.880 54.840 0.037 0.000 0.866 115 L CB -0.292 41.803 42.059 0.060 0.000 0.980 115 L HN 0.266 nan 8.230 nan 0.000 0.448 116 E N 0.930 121.148 120.200 0.029 0.000 2.021 116 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 116 E C 1.607 178.221 176.600 0.023 0.000 0.971 116 E CA 0.748 57.166 56.400 0.030 0.000 0.825 116 E CB -0.402 29.312 29.700 0.023 0.000 0.788 116 E HN 0.407 nan 8.360 nan 0.000 0.460 117 I N 0.556 121.134 120.570 0.013 0.000 3.443 117 I HA 0.007 4.177 4.170 -0.000 0.000 0.312 117 I C 0.008 176.125 176.117 -0.002 0.000 1.155 117 I CA -0.170 61.133 61.300 0.005 0.000 1.210 117 I CB -1.179 36.821 38.000 -0.001 0.000 0.999 117 I HN -0.308 nan 8.210 nan 0.000 0.537 118 V N 2.754 122.673 119.914 0.008 0.000 2.417 118 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 118 V C -0.197 175.906 176.094 0.015 0.000 1.024 118 V CA -0.975 61.325 62.300 0.001 0.000 0.861 118 V CB 1.482 33.317 31.823 0.019 0.000 0.985 118 V HN 0.431 nan 8.190 nan 0.000 0.436 119 D N 5.407 125.806 120.400 -0.002 0.000 2.423 119 D HA 0.066 4.705 4.640 -0.000 0.000 0.238 119 D C -2.000 174.349 176.300 0.081 0.000 1.142 119 D CA -1.887 52.132 54.000 0.032 0.000 0.884 119 D CB 0.735 41.549 40.800 0.022 0.000 1.199 119 D HN 0.197 nan 8.370 nan 0.000 0.438 120 P HA -0.190 nan 4.420 nan 0.000 0.218 120 P C 1.082 178.442 177.300 0.100 0.000 1.146 120 P CA 1.411 64.546 63.100 0.057 0.000 0.813 120 P CB 0.116 31.837 31.700 0.035 0.000 0.778 121 K N -1.468 119.042 120.400 0.184 0.000 2.281 121 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 121 K C 0.694 177.391 176.600 0.162 0.000 1.046 121 K CA 1.483 57.912 56.287 0.237 0.000 0.938 121 K CB -0.900 31.820 32.500 0.367 0.000 0.737 121 K HN 0.438 nan 8.250 nan 0.000 0.458 122 H N -0.803 118.273 119.070 0.010 0.000 3.230 122 H HA 0.232 4.788 4.556 -0.000 0.000 0.259 122 H C 1.392 176.705 175.328 -0.025 0.000 1.195 122 H CA -0.336 55.697 56.048 -0.025 0.000 1.112 122 H CB 0.477 30.227 29.762 -0.021 0.000 1.638 122 H HN 0.104 nan 8.280 nan 0.000 0.624 123 Q N 0.143 120.005 119.800 0.103 0.000 2.079 123 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 123 Q C 1.638 177.681 176.000 0.070 0.000 0.974 123 Q CA 1.202 57.048 55.803 0.071 0.000 0.840 123 Q CB 0.102 28.864 28.738 0.039 0.000 0.898 123 Q HN 0.305 nan 8.270 nan 0.000 0.430 124 L N 0.922 122.181 121.223 0.060 0.000 2.005 124 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 124 L C -1.010 175.903 176.870 0.071 0.000 1.072 124 L CA 1.868 56.788 54.840 0.133 0.000 0.744 124 L CB -1.292 40.917 42.059 0.250 0.000 0.895 124 L HN 0.018 nan 8.230 nan 0.000 0.433 125 P HA -0.188 nan 4.420 nan 0.000 0.214 125 P C 1.971 179.209 177.300 -0.103 0.000 1.163 125 P CA 2.421 65.315 63.100 -0.343 0.000 0.889 125 P CB -0.300 31.041 31.700 -0.597 0.000 0.790 126 I N -3.012 117.542 120.570 -0.026 0.000 2.493 126 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 126 I C 1.821 177.997 176.117 0.098 0.000 1.160 126 I CA 1.579 62.902 61.300 0.038 0.000 1.445 126 I CB -0.718 37.316 38.000 0.057 0.000 1.086 126 I HN -0.163 nan 8.210 nan 0.000 0.433 127 K N 1.192 121.662 120.400 0.116 0.000 2.211 127 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 127 K C 2.106 178.799 176.600 0.156 0.000 1.050 127 K CA 1.069 57.463 56.287 0.177 0.000 0.945 127 K CB -0.066 32.549 32.500 0.191 0.000 0.732 127 K HN 0.410 nan 8.250 nan 0.000 0.451 128 L N 0.605 121.890 121.223 0.104 0.000 2.179 128 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 128 L C 2.020 178.887 176.870 -0.006 0.000 1.096 128 L CA 0.643 55.518 54.840 0.058 0.000 0.779 128 L CB -0.236 41.873 42.059 0.083 0.000 0.922 128 L HN 0.163 nan 8.230 nan 0.000 0.443 129 L N -1.446 119.792 121.223 0.025 0.000 2.131 129 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 129 L C 2.427 179.328 176.870 0.052 0.000 1.092 129 L CA 1.336 56.182 54.840 0.011 0.000 0.759 129 L CB -0.484 41.606 42.059 0.050 0.000 0.903 129 L HN 0.292 nan 8.230 nan 0.000 0.435 130 Y N 0.049 120.356 120.300 0.011 0.000 2.500 130 Y HA 0.188 4.738 4.550 -0.000 0.000 0.284 130 Y C 2.275 178.282 175.900 0.180 0.000 1.118 130 Y CA 0.649 58.806 58.100 0.095 0.000 1.241 130 Y CB -0.368 38.165 38.460 0.121 0.000 1.171 130 Y HN -0.048 nan 8.280 nan 0.000 0.540 131 G N -0.914 107.865 108.800 -0.036 0.000 2.422 131 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 131 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 131 G C 1.058 175.934 174.900 -0.041 0.000 1.140 131 G CA 1.117 46.186 45.100 -0.052 0.000 0.775 131 G HN 0.372 nan 8.290 nan 0.000 0.545 132 S N -0.531 114.997 115.700 -0.286 0.000 2.952 132 S HA 0.406 4.876 4.470 -0.000 0.000 0.251 132 S C 1.279 175.193 174.600 -1.143 0.000 1.021 132 S CA 0.110 58.003 58.200 -0.511 0.000 1.067 132 S CB 0.780 63.845 63.200 -0.226 0.000 1.002 132 S HN 0.981 nan 8.310 nan 0.000 0.574 133 G N 2.439 110.279 108.800 -1.599 0.000 2.416 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.301 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.301 133 G C 0.089 174.660 174.900 -0.548 0.000 0.985 133 G CA 0.366 44.720 45.100 -1.243 0.000 0.934 133 G HN 0.531 nan 8.290 nan 0.000 0.513 134 L N -1.069 119.946 121.223 -0.347 0.000 2.464 134 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 134 L C 1.544 178.355 176.870 -0.098 0.000 1.199 134 L CA -0.535 54.192 54.840 -0.188 0.000 0.818 134 L CB 0.413 42.401 42.059 -0.119 0.000 1.102 134 L HN 0.200 nan 8.230 nan 0.000 0.473 135 R N 0.339 120.803 120.500 -0.061 0.000 2.577 135 R HA 0.115 4.455 4.340 -0.000 0.000 0.269 135 R C 0.915 177.207 176.300 -0.013 0.000 1.084 135 R CA -0.767 55.326 56.100 -0.012 0.000 1.163 135 R CB 0.665 30.966 30.300 0.001 0.000 1.100 135 R HN 0.425 nan 8.270 nan 0.000 0.547 136 L N 1.638 122.862 121.223 0.001 0.000 1.956 136 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 136 L C 1.966 178.815 176.870 -0.035 0.000 1.073 136 L CA 2.093 56.924 54.840 -0.015 0.000 0.762 136 L CB -0.468 41.586 42.059 -0.008 0.000 0.889 136 L HN 0.640 nan 8.230 nan 0.000 0.433 137 M N -0.312 119.272 119.600 -0.027 0.000 2.279 137 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 137 M C 2.085 178.356 176.300 -0.047 0.000 1.062 137 M CA 1.442 56.715 55.300 -0.045 0.000 1.099 137 M CB -0.581 32.010 32.600 -0.015 0.000 1.394 137 M HN 0.403 nan 8.290 nan 0.000 0.426 138 E N -1.689 118.499 120.200 -0.020 0.000 2.077 138 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 138 E C 2.259 178.861 176.600 0.002 0.000 0.989 138 E CA 1.505 57.902 56.400 -0.004 0.000 0.800 138 E CB -0.420 29.270 29.700 -0.017 0.000 0.746 138 E HN 0.599 nan 8.360 nan 0.000 0.452 139 C N 0.685 119.978 119.300 -0.011 0.000 2.446 139 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 139 C C 2.540 177.564 174.990 0.056 0.000 1.275 139 C CA 0.535 59.571 59.018 0.030 0.000 1.727 139 C CB -0.582 27.139 27.740 -0.030 0.000 2.010 139 C HN 0.399 nan 8.230 nan 0.000 0.486 140 M N 0.385 119.936 119.600 -0.083 0.000 2.296 140 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 140 M C 2.070 178.132 176.300 -0.395 0.000 1.064 140 M CA 1.358 56.529 55.300 -0.215 0.000 1.109 140 M CB -1.049 31.363 32.600 -0.315 0.000 1.396 140 M HN 0.463 nan 8.290 nan 0.000 0.430 141 R N 0.030 120.387 120.500 -0.239 0.000 2.310 141 R HA 0.252 4.592 4.340 -0.000 0.000 0.202 141 R C 0.606 177.040 176.300 0.223 0.000 0.933 141 R CA -0.113 55.962 56.100 -0.040 0.000 1.054 141 R CB -0.134 30.197 30.300 0.052 0.000 0.985 141 R HN 0.343 nan 8.270 nan 0.000 0.489 142 L N 1.752 123.071 121.223 0.159 0.000 2.516 142 L HA -0.067 4.273 4.340 -0.000 0.000 0.288 142 L C 0.579 177.498 176.870 0.082 0.000 1.246 142 L CA 0.900 55.808 54.840 0.113 0.000 0.844 142 L CB 0.123 42.235 42.059 0.089 0.000 1.106 142 L HN 0.007 nan 8.230 nan 0.000 0.509 143 R N 0.684 121.147 120.500 -0.062 0.000 2.854 143 R HA 0.307 4.647 4.340 -0.000 0.000 0.271 143 R C 0.813 176.959 176.300 -0.257 0.000 0.994 143 R CA -0.945 55.045 56.100 -0.184 0.000 0.945 143 R CB 1.748 31.871 30.300 -0.295 0.000 1.194 143 R HN 0.315 nan 8.270 nan 0.000 0.476 144 V N 1.612 121.319 119.914 -0.344 0.000 2.317 144 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 144 V C 2.267 178.183 176.094 -0.296 0.000 1.065 144 V CA 2.357 64.431 62.300 -0.376 0.000 1.049 144 V CB -0.743 30.669 31.823 -0.684 0.000 0.651 144 V HN 0.821 nan 8.190 nan 0.000 0.450 145 Q N -0.312 119.279 119.800 -0.348 0.000 2.437 145 Q HA -0.192 4.148 4.340 -0.000 0.000 0.210 145 Q C 1.262 177.141 176.000 -0.201 0.000 0.972 145 Q CA 1.559 57.189 55.803 -0.288 0.000 0.903 145 Q CB -0.422 28.061 28.738 -0.425 0.000 0.967 145 Q HN 0.539 nan 8.270 nan 0.000 0.486 146 D N 1.108 121.395 120.400 -0.187 0.000 2.348 146 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 146 D C 0.331 176.548 176.300 -0.139 0.000 0.970 146 D CA 0.531 54.483 54.000 -0.080 0.000 0.889 146 D CB 0.208 40.995 40.800 -0.021 0.000 0.912 146 D HN 0.350 nan 8.370 nan 0.000 0.524 147 I N 1.409 121.840 120.570 -0.232 0.000 2.325 147 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 147 I C 0.179 176.012 176.117 -0.475 0.000 1.019 147 I CA -0.440 60.620 61.300 -0.400 0.000 1.302 147 I CB 1.174 38.833 38.000 -0.567 0.000 1.401 147 I HN -0.285 nan 8.210 nan 0.000 0.485 148 D N 6.690 126.848 120.400 -0.402 0.000 2.412 148 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 148 D C 0.337 176.447 176.300 -0.317 0.000 1.093 148 D CA -0.289 53.570 54.000 -0.235 0.000 0.850 148 D CB 0.869 41.651 40.800 -0.028 0.000 1.046 148 D HN 0.313 nan 8.370 nan 0.000 0.507 149 F N 1.171 121.000 119.950 -0.201 0.000 2.569 149 F HA 0.013 4.540 4.527 -0.000 0.000 0.295 149 F C 2.034 177.756 175.800 -0.130 0.000 1.115 149 F CA -0.100 57.677 58.000 -0.372 0.000 1.450 149 F CB 0.323 39.037 39.000 -0.477 0.000 1.107 149 F HN 0.254 nan 8.300 nan 0.000 0.563 150 D N -0.656 119.764 120.400 0.033 0.000 2.218 150 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 150 D C -0.213 175.821 176.300 -0.444 0.000 0.976 150 D CA 1.452 55.318 54.000 -0.223 0.000 0.853 150 D CB -0.100 40.488 40.800 -0.353 0.000 0.939 150 D HN 0.243 nan 8.370 nan 0.000 0.481 151 Y N -0.952 119.400 120.300 0.086 0.000 2.492 151 Y HA 0.475 5.025 4.550 -0.000 0.000 0.346 151 Y C 0.897 176.860 175.900 0.105 0.000 0.997 151 Y CA -1.321 56.825 58.100 0.077 0.000 1.025 151 Y CB 1.963 40.437 38.460 0.024 0.000 1.263 151 Y HN -0.263 nan 8.280 nan 0.000 0.454 152 G N 1.455 110.420 108.800 0.275 0.000 2.690 152 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 152 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 152 G C -0.407 174.576 174.900 0.139 0.000 0.793 152 G CA 0.432 45.684 45.100 0.253 0.000 1.818 152 G HN 0.788 nan 8.290 nan 0.000 0.515 153 A N 2.061 124.923 122.820 0.069 0.000 2.599 153 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 153 A C -1.092 176.445 177.584 -0.079 0.000 1.101 153 A CA -0.699 51.337 52.037 -0.002 0.000 0.674 153 A CB 1.274 20.271 19.000 -0.004 0.000 1.277 153 A HN 0.519 nan 8.150 nan 0.000 0.419 154 I N 0.414 120.930 120.570 -0.089 0.000 2.533 154 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 154 I C -0.127 175.918 176.117 -0.121 0.000 1.056 154 I CA -0.517 60.715 61.300 -0.112 0.000 1.057 154 I CB 2.261 40.204 38.000 -0.095 0.000 1.240 154 I HN 0.643 nan 8.210 nan 0.000 0.423 155 R N 5.697 126.126 120.500 -0.117 0.000 2.196 155 R HA 0.455 4.795 4.340 -0.000 0.000 0.340 155 R C -0.839 175.372 176.300 -0.147 0.000 1.043 155 R CA -0.647 55.337 56.100 -0.193 0.000 0.883 155 R CB 0.765 30.968 30.300 -0.163 0.000 1.078 155 R HN 0.382 nan 8.270 nan 0.000 0.462 156 I N 4.199 124.646 120.570 -0.205 0.000 2.287 156 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 156 I C -0.212 175.831 176.117 -0.124 0.000 1.069 156 I CA -1.014 60.229 61.300 -0.094 0.000 1.237 156 I CB 0.117 38.060 38.000 -0.095 0.000 1.418 156 I HN 0.454 nan 8.210 nan 0.000 0.481 157 W N 5.498 126.774 121.300 -0.040 0.000 2.272 157 W HA 0.286 4.946 4.660 -0.000 0.000 0.318 157 W C 0.832 177.357 176.519 0.010 0.000 1.255 157 W CA -0.063 57.272 57.345 -0.018 0.000 1.200 157 W CB 0.512 29.964 29.460 -0.014 0.000 1.170 157 W HN 0.418 nan 8.180 nan 0.000 0.549 158 Q N 0.824 120.768 119.800 0.239 0.000 2.443 158 Q HA -0.173 4.167 4.340 -0.000 0.000 0.337 158 Q C 0.389 176.454 176.000 0.109 0.000 1.401 158 Q CA 1.141 57.044 55.803 0.167 0.000 0.943 158 Q CB -1.543 27.323 28.738 0.213 0.000 1.177 158 Q HN 0.816 nan 8.270 nan 0.000 0.394 159 G N 0.636 109.468 108.800 0.054 0.000 2.570 159 G HA2 0.193 4.153 3.960 -0.000 0.000 0.276 159 G HA3 0.193 4.153 3.960 -0.000 0.000 0.276 159 G C -0.055 174.866 174.900 0.035 0.000 1.346 159 G CA -0.432 44.687 45.100 0.033 0.000 1.034 159 G HN 0.336 nan 8.290 nan 0.000 0.512 160 K N -0.284 120.133 120.400 0.029 0.000 2.513 160 K HA 0.178 4.498 4.320 -0.000 0.000 0.275 160 K C 1.115 177.734 176.600 0.031 0.000 1.025 160 K CA 1.166 57.474 56.287 0.035 0.000 1.125 160 K CB -0.458 32.066 32.500 0.039 0.000 0.843 160 K HN 1.380 nan 8.250 nan 0.000 0.486 161 G N 3.045 111.864 108.800 0.032 0.000 2.246 161 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.273 161 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.273 161 G C 0.556 175.469 174.900 0.022 0.000 1.055 161 G CA 0.445 45.558 45.100 0.023 0.000 0.851 161 G HN 1.437 nan 8.290 nan 0.000 0.500 162 G N -1.052 107.771 108.800 0.038 0.000 2.395 162 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.292 162 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.292 162 G C 0.147 175.064 174.900 0.027 0.000 0.953 162 G CA 1.323 46.450 45.100 0.046 0.000 1.207 162 G HN 1.047 nan 8.290 nan 0.000 0.503 163 K N 0.376 120.786 120.400 0.017 0.000 2.378 163 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 163 K C -0.245 176.329 176.600 -0.044 0.000 0.931 163 K CA -1.000 55.277 56.287 -0.016 0.000 0.794 163 K CB 1.219 33.706 32.500 -0.022 0.000 1.181 163 K HN 0.213 nan 8.250 nan 0.000 0.425 164 N N 2.817 121.459 118.700 -0.097 0.000 2.466 164 N HA 0.468 5.208 4.740 -0.000 0.000 0.294 164 N C -0.714 174.663 175.510 -0.222 0.000 1.129 164 N CA -0.605 52.322 53.050 -0.205 0.000 0.931 164 N CB 1.618 39.892 38.487 -0.355 0.000 1.193 164 N HN 0.615 nan 8.380 nan 0.000 0.500 165 R N -1.647 118.694 120.500 -0.265 0.000 2.716 165 R HA 0.531 4.871 4.340 -0.000 0.000 0.271 165 R C -1.594 174.560 176.300 -0.244 0.000 1.028 165 R CA -0.766 55.202 56.100 -0.221 0.000 0.883 165 R CB 0.624 30.829 30.300 -0.158 0.000 1.250 165 R HN 0.288 nan 8.270 nan 0.000 0.465 166 T N 1.374 115.809 114.554 -0.199 0.000 2.791 166 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 166 T C -0.802 173.822 174.700 -0.128 0.000 0.999 166 T CA -0.660 61.333 62.100 -0.179 0.000 0.952 166 T CB 1.514 70.276 68.868 -0.175 0.000 0.938 166 T HN 0.384 nan 8.240 nan 0.000 0.444 167 V N 2.567 122.412 119.914 -0.114 0.000 2.975 167 V HA 0.680 4.800 4.120 -0.000 0.000 0.318 167 V C 0.577 176.646 176.094 -0.042 0.000 1.077 167 V CA -0.503 61.749 62.300 -0.081 0.000 1.000 167 V CB 2.221 33.971 31.823 -0.123 0.000 1.066 167 V HN 0.954 nan 8.190 nan 0.000 0.452 168 T N 3.769 118.330 114.554 0.011 0.000 2.868 168 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 168 T C -0.633 174.089 174.700 0.037 0.000 1.028 168 T CA -0.133 61.992 62.100 0.040 0.000 1.059 168 T CB 0.354 69.270 68.868 0.080 0.000 0.991 168 T HN 0.548 nan 8.240 nan 0.000 0.531 169 L N 2.262 123.521 121.223 0.061 0.000 2.354 169 L HA 0.752 5.092 4.340 -0.000 0.000 0.264 169 L C -0.420 176.512 176.870 0.103 0.000 1.008 169 L CA -1.254 53.634 54.840 0.081 0.000 0.819 169 L CB 1.858 43.980 42.059 0.105 0.000 1.339 169 L HN 0.794 nan 8.230 nan 0.000 0.420 170 A N 2.456 125.341 122.820 0.107 0.000 2.260 170 A HA 0.271 4.591 4.320 -0.000 0.000 0.312 170 A C 0.643 178.261 177.584 0.057 0.000 1.321 170 A CA -0.442 51.639 52.037 0.074 0.000 0.928 170 A CB 0.830 19.878 19.000 0.079 0.000 1.158 170 A HN 0.839 nan 8.150 nan 0.000 0.542 171 K N 1.557 121.908 120.400 -0.081 0.000 2.144 171 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 171 K C 1.859 178.262 176.600 -0.328 0.000 1.047 171 K CA 2.327 58.344 56.287 -0.450 0.000 0.927 171 K CB 0.007 32.245 32.500 -0.437 0.000 0.716 171 K HN 0.858 nan 8.250 nan 0.000 0.454 172 E N 0.331 120.458 120.200 -0.122 0.000 2.331 172 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 172 E C 1.541 178.135 176.600 -0.011 0.000 1.008 172 E CA 0.996 57.354 56.400 -0.069 0.000 0.843 172 E CB -0.351 29.329 29.700 -0.033 0.000 0.761 172 E HN 0.398 nan 8.360 nan 0.000 0.507 173 L N -0.299 120.992 121.223 0.114 0.000 2.558 173 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 173 L C 2.126 179.213 176.870 0.361 0.000 1.128 173 L CA 0.075 55.042 54.840 0.212 0.000 0.868 173 L CB -0.521 41.696 42.059 0.264 0.000 1.006 173 L HN 0.029 nan 8.230 nan 0.000 0.454 174 Y N 1.476 121.866 120.300 0.149 0.000 2.069 174 Y HA -0.251 4.299 4.550 -0.000 0.000 0.278 174 Y C 0.266 176.276 175.900 0.184 0.000 1.175 174 Y CA 1.206 59.465 58.100 0.264 0.000 1.134 174 Y CB -1.551 37.035 38.460 0.209 0.000 0.965 174 Y HN 0.252 nan 8.280 nan 0.000 0.498 175 P HA -0.208 nan 4.420 nan 0.000 0.215 175 P C 0.692 178.123 177.300 0.217 0.000 1.157 175 P CA 2.088 65.271 63.100 0.139 0.000 0.868 175 P CB -0.289 31.436 31.700 0.041 0.000 0.788 176 H N -0.845 118.326 119.070 0.168 0.000 2.319 176 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 176 H C 2.168 177.599 175.328 0.171 0.000 1.092 176 H CA 0.403 56.546 56.048 0.158 0.000 1.302 176 H CB -0.221 29.641 29.762 0.166 0.000 1.373 176 H HN -0.026 nan 8.280 nan 0.000 0.497 177 L N 1.450 122.885 121.223 0.352 0.000 1.970 177 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 177 L C 2.161 179.177 176.870 0.243 0.000 1.071 177 L CA 1.716 56.722 54.840 0.277 0.000 0.751 177 L CB -0.932 41.310 42.059 0.304 0.000 0.889 177 L HN 0.249 nan 8.230 nan 0.000 0.432 178 K N -0.885 119.654 120.400 0.232 0.000 2.113 178 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 178 K C 2.016 178.672 176.600 0.094 0.000 1.047 178 K CA 1.177 57.520 56.287 0.094 0.000 0.928 178 K CB -0.053 32.415 32.500 -0.053 0.000 0.716 178 K HN 0.194 nan 8.250 nan 0.000 0.446 179 E N 1.175 121.449 120.200 0.122 0.000 2.047 179 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 179 E C 2.010 178.671 176.600 0.102 0.000 0.987 179 E CA 1.333 57.796 56.400 0.104 0.000 0.799 179 E CB -0.009 29.770 29.700 0.131 0.000 0.752 179 E HN 0.176 nan 8.360 nan 0.000 0.449 180 Q N 0.494 120.367 119.800 0.123 0.000 2.124 180 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 180 Q C 2.203 178.257 176.000 0.091 0.000 0.977 180 Q CA 1.461 57.326 55.803 0.104 0.000 0.850 180 Q CB -0.337 28.453 28.738 0.086 0.000 0.901 180 Q HN 0.362 nan 8.270 nan 0.000 0.429 181 I N -0.051 120.581 120.570 0.103 0.000 2.252 181 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 181 I C 2.200 178.451 176.117 0.223 0.000 1.102 181 I CA 0.881 62.279 61.300 0.164 0.000 1.385 181 I CB -0.550 37.556 38.000 0.176 0.000 1.064 181 I HN 0.295 nan 8.210 nan 0.000 0.414 182 A N 1.069 123.961 122.820 0.120 0.000 1.933 182 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 182 A C 2.354 179.955 177.584 0.029 0.000 1.175 182 A CA 1.287 53.354 52.037 0.050 0.000 0.628 182 A CB -0.760 18.252 19.000 0.019 0.000 0.814 182 A HN 0.433 nan 8.150 nan 0.000 0.444 183 L N -0.363 120.889 121.223 0.047 0.000 2.083 183 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 183 L C 2.503 179.388 176.870 0.026 0.000 1.083 183 L CA 2.499 57.335 54.840 -0.007 0.000 0.752 183 L CB -1.257 40.828 42.059 0.042 0.000 0.899 183 L HN 0.389 nan 8.230 nan 0.000 0.433 184 A N -0.018 122.923 122.820 0.202 0.000 1.968 184 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 184 A C 2.222 180.057 177.584 0.419 0.000 1.169 184 A CA 1.521 53.791 52.037 0.387 0.000 0.638 184 A CB -0.399 18.837 19.000 0.393 0.000 0.812 184 A HN 0.417 nan 8.150 nan 0.000 0.446 185 K N 0.435 120.953 120.400 0.197 0.000 2.097 185 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 185 K C 2.068 178.623 176.600 -0.074 0.000 1.049 185 K CA 1.478 57.590 56.287 -0.292 0.000 0.933 185 K CB -0.321 31.884 32.500 -0.492 0.000 0.717 185 K HN 0.484 nan 8.250 nan 0.000 0.442 186 R N -1.017 119.449 120.500 -0.057 0.000 2.070 186 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 186 R C 2.291 178.595 176.300 0.007 0.000 1.137 186 R CA 1.878 57.924 56.100 -0.090 0.000 0.945 186 R CB -0.652 29.524 30.300 -0.206 0.000 0.845 186 R HN 0.234 nan 8.270 nan 0.000 0.430 187 Y N -0.391 119.970 120.300 0.102 0.000 2.207 187 Y HA -0.282 4.268 4.550 -0.000 0.000 0.287 187 Y C 2.190 178.145 175.900 0.091 0.000 1.156 187 Y CA 1.130 59.293 58.100 0.105 0.000 1.182 187 Y CB -0.876 37.683 38.460 0.166 0.000 0.979 187 Y HN 0.201 nan 8.280 nan 0.000 0.521 188 Y N 0.999 121.401 120.300 0.170 0.000 2.163 188 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 188 Y C 2.006 177.902 175.900 -0.006 0.000 1.136 188 Y CA 1.840 59.968 58.100 0.046 0.000 1.147 188 Y CB -0.349 38.103 38.460 -0.013 0.000 0.987 188 Y HN 0.003 nan 8.280 nan 0.000 0.509 189 D N 0.014 120.397 120.400 -0.028 0.000 2.221 189 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 189 D C 2.143 178.397 176.300 -0.076 0.000 0.982 189 D CA 1.133 55.073 54.000 -0.099 0.000 0.857 189 D CB -0.283 40.494 40.800 -0.038 0.000 0.934 189 D HN 0.403 nan 8.370 nan 0.000 0.475 190 R N 0.600 121.072 120.500 -0.047 0.000 2.080 190 R HA -0.068 4.272 4.340 -0.000 0.000 0.222 190 R C 1.076 177.334 176.300 -0.071 0.000 1.107 190 R CA 0.884 56.963 56.100 -0.035 0.000 0.980 190 R CB 0.173 30.491 30.300 0.030 0.000 0.879 190 R HN 0.009 nan 8.270 nan 0.000 0.439 191 D N 1.137 121.427 120.400 -0.184 0.000 2.219 191 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 191 D C 1.983 177.955 176.300 -0.547 0.000 0.970 191 D CA 0.529 54.240 54.000 -0.482 0.000 0.851 191 D CB -0.012 40.291 40.800 -0.828 0.000 0.943 191 D HN 0.266 nan 8.370 nan 0.000 0.488 192 L N 0.339 121.354 121.223 -0.345 0.000 2.081 192 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 192 L C 0.519 177.299 176.870 -0.150 0.000 1.080 192 L CA 1.290 56.007 54.840 -0.206 0.000 0.754 192 L CB -0.251 41.599 42.059 -0.347 0.000 0.893 192 L HN 0.068 nan 8.230 nan 0.000 0.433 193 H N -0.737 118.261 119.070 -0.120 0.000 2.652 193 H HA 0.372 4.928 4.556 -0.000 0.000 0.233 193 H C -0.562 174.743 175.328 -0.039 0.000 1.762 193 H CA -0.130 55.883 56.048 -0.059 0.000 1.285 193 H CB 0.080 29.806 29.762 -0.060 0.000 1.668 193 H HN 0.115 nan 8.280 nan 0.000 0.550 194 Q N 1.525 121.364 119.800 0.066 0.000 2.372 194 Q HA 0.202 4.542 4.340 -0.000 0.000 0.273 194 Q C 1.066 177.127 176.000 0.101 0.000 1.078 194 Q CA -1.004 54.847 55.803 0.079 0.000 0.806 194 Q CB 1.322 30.103 28.738 0.073 0.000 1.332 194 Q HN 0.288 nan 8.270 nan 0.000 0.435 195 K N 1.555 122.005 120.400 0.083 0.000 2.103 195 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 195 K C -0.243 176.412 176.600 0.092 0.000 1.048 195 K CA 1.691 58.021 56.287 0.072 0.000 0.930 195 K CB -0.012 32.522 32.500 0.057 0.000 0.716 195 K HN 0.454 nan 8.250 nan 0.000 0.444 196 N N -0.198 118.579 118.700 0.128 0.000 2.726 196 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 196 N C -2.238 173.409 175.510 0.228 0.000 1.530 196 N CA -0.603 52.533 53.050 0.143 0.000 0.772 196 N CB 0.176 38.723 38.487 0.101 0.000 1.220 196 N HN 0.182 nan 8.380 nan 0.000 0.508 197 Y N 0.624 120.996 120.300 0.119 0.000 2.478 197 Y HA 0.523 5.073 4.550 -0.000 0.000 0.329 197 Y C 1.054 177.096 175.900 0.238 0.000 0.967 197 Y CA -1.136 57.060 58.100 0.160 0.000 1.255 197 Y CB 0.953 39.517 38.460 0.172 0.000 1.103 197 Y HN 0.348 nan 8.280 nan 0.000 0.497 198 G N 3.478 112.183 108.800 -0.160 0.000 3.279 198 G HA2 0.381 4.340 3.960 -0.000 0.000 0.230 198 G HA3 0.381 4.340 3.960 -0.000 0.000 0.230 198 G C 0.776 175.263 174.900 -0.689 0.000 1.230 198 G CA 0.318 45.291 45.100 -0.213 0.000 0.891 198 G HN 1.241 nan 8.290 nan 0.000 0.518 199 G N -1.097 106.948 108.800 -1.259 0.000 2.749 199 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.242 199 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.242 199 G C 0.199 174.671 174.900 -0.712 0.000 1.364 199 G CA -0.287 44.101 45.100 -1.187 0.000 0.888 199 G HN 1.044 nan 8.290 nan 0.000 0.566 200 V N 0.607 120.158 119.914 -0.605 0.000 2.811 200 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 200 V C 0.727 176.657 176.094 -0.273 0.000 1.063 200 V CA 0.392 62.434 62.300 -0.430 0.000 1.088 200 V CB 1.001 32.393 31.823 -0.719 0.000 0.982 200 V HN 1.144 nan 8.190 nan 0.000 0.485 201 W N 6.519 127.678 121.300 -0.235 0.000 2.210 201 W HA 0.476 5.136 4.660 -0.000 0.000 0.330 201 W C -0.720 175.669 176.519 -0.216 0.000 1.334 201 W CA -0.248 56.996 57.345 -0.168 0.000 1.227 201 W CB 0.391 29.839 29.460 -0.020 0.000 1.178 201 W HN 0.512 nan 8.180 nan 0.000 0.560 202 L N 8.160 128.767 121.223 -1.028 0.000 2.333 202 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 202 L C -1.756 174.171 176.870 -1.573 0.000 1.010 202 L CA -2.529 51.710 54.840 -1.002 0.000 0.818 202 L CB 1.501 43.051 42.059 -0.849 0.000 1.306 202 L HN 0.285 nan 8.230 nan 0.000 0.430 203 P HA -0.057 nan 4.420 nan 0.000 0.270 203 P C -0.223 176.800 177.300 -0.461 0.000 1.227 203 P CA -0.219 62.573 63.100 -0.513 0.000 0.788 203 P CB 0.276 31.907 31.700 -0.115 0.000 0.926 204 T N 1.855 116.291 114.554 -0.196 0.000 2.517 204 T HA -0.051 4.299 4.350 -0.000 0.000 0.229 204 T C 0.809 175.397 174.700 -0.186 0.000 1.039 204 T CA 0.773 62.800 62.100 -0.123 0.000 1.186 204 T CB -1.262 67.617 68.868 0.019 0.000 1.016 204 T HN 0.657 nan 8.240 nan 0.000 0.475 205 A N 4.897 127.594 122.820 -0.205 0.000 2.500 205 A HA -0.149 4.171 4.320 -0.000 0.000 0.296 205 A C 1.499 178.920 177.584 -0.270 0.000 1.469 205 A CA 0.973 52.884 52.037 -0.209 0.000 0.793 205 A CB -1.540 17.380 19.000 -0.134 0.000 1.042 205 A HN 0.868 nan 8.150 nan 0.000 0.409 206 L N -0.374 120.636 121.223 -0.355 0.000 2.202 206 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 206 L C 2.602 179.225 176.870 -0.412 0.000 1.083 206 L CA 2.283 56.878 54.840 -0.408 0.000 0.790 206 L CB -0.526 41.247 42.059 -0.477 0.000 0.942 206 L HN 0.900 nan 8.230 nan 0.000 0.452 207 K N -0.914 119.244 120.400 -0.403 0.000 2.280 207 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 207 K C 1.416 177.877 176.600 -0.232 0.000 1.047 207 K CA 1.203 57.292 56.287 -0.330 0.000 0.942 207 K CB 0.012 32.315 32.500 -0.328 0.000 0.739 207 K HN 0.095 nan 8.250 nan 0.000 0.457 208 E N 1.372 121.432 120.200 -0.233 0.000 2.170 208 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 208 E C 1.768 178.240 176.600 -0.212 0.000 0.981 208 E CA 0.951 57.242 56.400 -0.181 0.000 0.830 208 E CB 0.134 29.738 29.700 -0.159 0.000 0.775 208 E HN 0.409 nan 8.360 nan 0.000 0.470 209 K N -0.663 119.539 120.400 -0.329 0.000 2.137 209 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 209 K C -0.160 176.145 176.600 -0.491 0.000 1.052 209 K CA 0.745 56.744 56.287 -0.480 0.000 0.961 209 K CB 0.241 32.302 32.500 -0.732 0.000 0.741 209 K HN 0.149 nan 8.250 nan 0.000 0.452 210 Y N 1.039 121.229 120.300 -0.182 0.000 2.658 210 Y HA 0.255 4.805 4.550 -0.000 0.000 0.362 210 Y C -1.928 173.862 175.900 -0.184 0.000 1.017 210 Y CA -2.255 55.740 58.100 -0.174 0.000 1.134 210 Y CB 1.463 39.782 38.460 -0.236 0.000 1.144 210 Y HN 0.126 nan 8.280 nan 0.000 0.655 211 P HA -0.209 nan 4.420 nan 0.000 0.222 211 P C 0.783 178.121 177.300 0.064 0.000 1.142 211 P CA 1.541 64.639 63.100 -0.003 0.000 0.788 211 P CB 0.554 32.257 31.700 0.006 0.000 0.767 212 N N -0.065 118.682 118.700 0.077 0.000 2.409 212 N HA 0.055 4.795 4.740 -0.000 0.000 0.174 212 N C 1.830 177.399 175.510 0.099 0.000 1.037 212 N CA 0.823 53.961 53.050 0.146 0.000 0.898 212 N CB -0.613 37.941 38.487 0.111 0.000 1.010 212 N HN -0.110 nan 8.380 nan 0.000 0.445 213 A N 1.943 124.724 122.820 -0.065 0.000 1.915 213 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 213 A C -0.340 177.074 177.584 -0.282 0.000 1.198 213 A CA 1.952 53.826 52.037 -0.272 0.000 0.647 213 A CB -1.900 16.667 19.000 -0.722 0.000 0.825 213 A HN 0.422 nan 8.150 nan 0.000 0.456 214 P HA -0.162 nan 4.420 nan 0.000 0.222 214 P C 0.247 177.270 177.300 -0.461 0.000 1.142 214 P CA 1.247 64.019 63.100 -0.547 0.000 0.788 214 P CB -0.285 30.978 31.700 -0.728 0.000 0.767 215 Y N -0.502 119.887 120.300 0.148 0.000 2.555 215 Y HA 0.267 4.817 4.550 -0.000 0.000 0.259 215 Y C 0.896 177.090 175.900 0.489 0.000 1.179 215 Y CA -0.487 57.822 58.100 0.348 0.000 1.230 215 Y CB 0.134 38.709 38.460 0.191 0.000 1.146 215 Y HN -0.050 nan 8.280 nan 0.000 0.526 216 E N 0.175 120.662 120.200 0.478 0.000 2.197 216 E HA 0.072 4.422 4.350 -0.000 0.000 0.281 216 E C 0.113 176.908 176.600 0.324 0.000 0.995 216 E CA -0.537 56.093 56.400 0.383 0.000 0.808 216 E CB 0.968 30.853 29.700 0.309 0.000 1.093 216 E HN 0.135 nan 8.360 nan 0.000 0.394 217 F N 4.747 124.526 119.950 -0.284 0.000 2.095 217 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 217 F C 2.202 177.904 175.800 -0.162 0.000 1.104 217 F CA 1.835 59.421 58.000 -0.689 0.000 1.232 217 F CB -0.036 38.425 39.000 -0.899 0.000 0.987 217 F HN 0.440 nan 8.300 nan 0.000 0.475 218 R N -1.253 119.119 120.500 -0.214 0.000 2.185 218 R HA -0.248 4.092 4.340 -0.000 0.000 0.247 218 R C 1.832 177.891 176.300 -0.402 0.000 1.159 218 R CA 2.095 57.979 56.100 -0.360 0.000 0.988 218 R CB -1.693 28.451 30.300 -0.260 0.000 0.871 218 R HN 0.445 nan 8.270 nan 0.000 0.458 219 W N 0.454 121.626 121.300 -0.212 0.000 3.139 219 W HA 0.143 4.803 4.660 -0.000 0.000 0.260 219 W C 0.206 176.518 176.519 -0.344 0.000 1.312 219 W CA -0.103 57.081 57.345 -0.268 0.000 1.606 219 W CB 0.088 29.398 29.460 -0.249 0.000 1.118 219 W HN 0.103 nan 8.180 nan 0.000 0.675 220 H N -0.725 118.226 119.070 -0.198 0.000 2.629 220 H HA 0.079 4.635 4.556 -0.000 0.000 0.357 220 H C -0.300 174.895 175.328 -0.223 0.000 1.121 220 H CA -0.178 55.770 56.048 -0.166 0.000 1.406 220 H CB 0.115 29.863 29.762 -0.023 0.000 1.456 220 H HN -0.102 nan 8.280 nan 0.000 0.579 221 Y N 1.822 122.165 120.300 0.071 0.000 2.683 221 Y HA -0.146 4.404 4.550 -0.000 0.000 0.340 221 Y C 1.734 177.614 175.900 -0.033 0.000 1.245 221 Y CA 0.023 58.141 58.100 0.029 0.000 1.485 221 Y CB 0.524 39.048 38.460 0.107 0.000 1.328 221 Y HN 0.554 nan 8.280 nan 0.000 0.603 222 L N 1.981 123.218 121.223 0.024 0.000 2.109 222 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 222 L C -0.062 176.593 176.870 -0.359 0.000 1.086 222 L CA 1.230 55.887 54.840 -0.305 0.000 0.760 222 L CB 0.019 41.696 42.059 -0.636 0.000 0.910 222 L HN 0.547 nan 8.230 nan 0.000 0.437 223 F N 1.603 121.642 119.950 0.148 0.000 2.366 223 F HA 0.373 4.900 4.527 -0.000 0.000 0.357 223 F C -2.050 173.829 175.800 0.131 0.000 1.107 223 F CA -2.257 55.813 58.000 0.117 0.000 1.208 223 F CB 0.402 39.428 39.000 0.043 0.000 1.464 223 F HN -0.022 nan 8.300 nan 0.000 0.501 224 P HA 0.183 nan 4.420 nan 0.000 0.278 224 P C -0.299 177.059 177.300 0.097 0.000 1.266 224 P CA -0.353 62.880 63.100 0.222 0.000 0.807 224 P CB 1.600 33.465 31.700 0.276 0.000 1.094 225 S N 0.120 115.781 115.700 -0.065 0.000 2.652 225 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 225 S C 1.256 175.635 174.600 -0.368 0.000 1.243 225 S CA -0.538 57.496 58.200 -0.276 0.000 0.999 225 S CB -0.174 62.758 63.200 -0.446 0.000 0.973 225 S HN 0.438 nan 8.310 nan 0.000 0.544 226 F N -0.019 119.883 119.950 -0.081 0.000 2.293 226 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 226 F C 1.073 176.759 175.800 -0.191 0.000 1.086 226 F CA 0.309 58.238 58.000 -0.118 0.000 1.375 226 F CB -1.052 37.973 39.000 0.041 0.000 1.045 226 F HN 0.783 nan 8.300 nan 0.000 0.516 227 Q N 0.511 120.170 119.800 -0.236 0.000 2.934 227 Q HA 0.702 5.042 4.340 -0.000 0.000 0.219 227 Q C -1.322 174.598 176.000 -0.133 0.000 1.024 227 Q CA -1.069 54.703 55.803 -0.052 0.000 0.928 227 Q CB 1.134 29.912 28.738 0.067 0.000 1.594 227 Q HN 0.235 nan 8.270 nan 0.000 0.485 228 L N 0.028 121.224 121.223 -0.044 0.000 2.333 228 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 228 L C -0.775 176.094 176.870 -0.001 0.000 1.014 228 L CA -0.356 54.484 54.840 0.001 0.000 0.820 228 L CB 2.525 44.621 42.059 0.063 0.000 1.352 228 L HN 0.723 nan 8.230 nan 0.000 0.421 229 S N 0.598 116.313 115.700 0.025 0.000 2.677 229 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 229 S C -1.022 173.599 174.600 0.035 0.000 1.108 229 S CA -0.627 57.572 58.200 -0.001 0.000 0.944 229 S CB 1.848 65.021 63.200 -0.045 0.000 1.127 229 S HN 0.522 nan 8.310 nan 0.000 0.511 230 L N 2.300 123.532 121.223 0.016 0.000 2.337 230 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 230 L C -0.986 175.897 176.870 0.021 0.000 1.018 230 L CA -0.568 54.290 54.840 0.030 0.000 0.876 230 L CB 0.594 42.668 42.059 0.025 0.000 1.236 230 L HN 0.560 nan 8.230 nan 0.000 0.436 231 D N 6.807 127.231 120.400 0.040 0.000 2.451 231 D HA 0.025 4.665 4.640 -0.000 0.000 0.254 231 D C -1.397 174.924 176.300 0.035 0.000 1.204 231 D CA -1.546 52.481 54.000 0.045 0.000 0.896 231 D CB 1.317 42.167 40.800 0.083 0.000 1.136 231 D HN 0.336 nan 8.370 nan 0.000 0.499 232 P HA -0.168 nan 4.420 nan 0.000 0.211 232 P C -0.217 177.099 177.300 0.027 0.000 1.179 232 P CA 0.915 64.025 63.100 0.017 0.000 0.910 232 P CB 0.082 31.786 31.700 0.006 0.000 0.785 233 E N 0.905 121.129 120.200 0.040 0.000 2.417 233 E HA 0.129 4.479 4.350 -0.000 0.000 0.261 233 E C 0.176 176.800 176.600 0.040 0.000 1.000 233 E CA 0.082 56.508 56.400 0.042 0.000 0.919 233 E CB -0.208 29.529 29.700 0.062 0.000 0.955 233 E HN 0.098 nan 8.360 nan 0.000 0.455 234 S N 3.471 119.185 115.700 0.024 0.000 3.530 234 S HA -0.175 4.295 4.470 -0.000 0.000 0.472 234 S C -0.277 174.337 174.600 0.024 0.000 0.818 234 S CA 0.036 58.246 58.200 0.018 0.000 1.367 234 S CB -0.960 62.246 63.200 0.009 0.000 0.912 234 S HN 0.654 nan 8.310 nan 0.000 0.672 235 D N 2.113 122.527 120.400 0.023 0.000 2.999 235 D HA 0.217 4.857 4.640 -0.000 0.000 0.276 235 D C 0.343 176.664 176.300 0.034 0.000 1.481 235 D CA 1.466 55.483 54.000 0.027 0.000 1.095 235 D CB -0.301 40.513 40.800 0.024 0.000 1.165 235 D HN 1.123 nan 8.370 nan 0.000 0.599 236 V N 0.307 120.245 119.914 0.040 0.000 3.178 236 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 236 V C -0.460 175.672 176.094 0.063 0.000 1.262 236 V CA -1.198 61.132 62.300 0.050 0.000 1.030 236 V CB 2.082 33.924 31.823 0.032 0.000 1.074 236 V HN 0.157 nan 8.190 nan 0.000 0.438 237 M N 3.031 122.689 119.600 0.096 0.000 2.404 237 M HA 0.767 5.247 4.480 -0.000 0.000 0.338 237 M C -0.400 176.008 176.300 0.180 0.000 1.150 237 M CA -0.580 54.800 55.300 0.134 0.000 1.016 237 M CB 2.299 34.994 32.600 0.158 0.000 1.672 237 M HN 0.967 nan 8.290 nan 0.000 0.448 238 R N 0.763 121.376 120.500 0.187 0.000 2.764 238 R HA 0.581 4.920 4.340 -0.000 0.000 0.270 238 R C -1.137 175.341 176.300 0.296 0.000 1.014 238 R CA -1.159 55.080 56.100 0.230 0.000 0.904 238 R CB 1.846 32.170 30.300 0.040 0.000 1.236 238 R HN 0.628 nan 8.270 nan 0.000 0.466 239 R N 1.900 122.643 120.500 0.405 0.000 2.408 239 R HA 0.109 4.449 4.340 -0.000 0.000 0.308 239 R C -0.146 176.302 176.300 0.247 0.000 1.210 239 R CA -0.323 55.943 56.100 0.278 0.000 1.115 239 R CB -0.109 30.379 30.300 0.314 0.000 1.127 239 R HN 0.532 nan 8.270 nan 0.000 0.523 240 H N 2.332 121.417 119.070 0.025 0.000 2.801 240 H HA -0.036 4.520 4.556 -0.000 0.000 0.377 240 H C -0.227 174.976 175.328 -0.209 0.000 1.304 240 H CA 0.376 56.353 56.048 -0.118 0.000 1.451 240 H CB 0.639 30.235 29.762 -0.277 0.000 1.474 240 H HN 0.713 nan 8.280 nan 0.000 0.620 241 H N 0.528 119.293 119.070 -0.510 0.000 2.509 241 H HA 0.199 4.755 4.556 -0.000 0.000 0.359 241 H C 0.744 176.045 175.328 -0.044 0.000 1.253 241 H CA -0.806 55.016 56.048 -0.378 0.000 1.373 241 H CB 0.348 29.548 29.762 -0.936 0.000 1.555 241 H HN 0.587 nan 8.280 nan 0.000 0.586 242 M N 0.949 120.652 119.600 0.172 0.000 2.214 242 M HA -0.151 4.329 4.480 -0.000 0.000 0.306 242 M C 0.182 176.545 176.300 0.104 0.000 0.998 242 M CA 0.858 56.210 55.300 0.088 0.000 1.071 242 M CB 0.180 32.816 32.600 0.060 0.000 1.466 242 M HN 0.907 nan 8.290 nan 0.000 0.433 243 N N 1.847 120.549 118.700 0.003 0.000 2.444 243 N HA 0.032 4.772 4.740 -0.000 0.000 0.271 243 N C 0.034 175.562 175.510 0.030 0.000 1.069 243 N CA -0.532 52.512 53.050 -0.010 0.000 0.965 243 N CB 0.865 39.330 38.487 -0.037 0.000 1.092 243 N HN 0.625 nan 8.380 nan 0.000 0.476 244 E N 1.079 121.305 120.200 0.043 0.000 2.023 244 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 244 E C 1.954 178.566 176.600 0.020 0.000 1.003 244 E CA 2.480 58.899 56.400 0.031 0.000 0.809 244 E CB -0.524 29.194 29.700 0.030 0.000 0.755 244 E HN 0.838 nan 8.360 nan 0.000 0.449 245 T N -0.484 114.076 114.554 0.011 0.000 2.685 245 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 245 T C 2.053 176.772 174.700 0.032 0.000 1.034 245 T CA 1.761 63.867 62.100 0.011 0.000 1.149 245 T CB -0.981 67.886 68.868 -0.001 0.000 0.860 245 T HN 0.030 nan 8.240 nan 0.000 0.449 246 V N 1.572 121.518 119.914 0.054 0.000 2.343 246 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 246 V C 2.734 178.908 176.094 0.133 0.000 1.051 246 V CA 1.367 63.727 62.300 0.101 0.000 1.036 246 V CB -0.899 31.018 31.823 0.157 0.000 0.654 246 V HN 0.391 nan 8.190 nan 0.000 0.451 247 L N 0.003 121.302 121.223 0.127 0.000 2.056 247 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 247 L C 2.536 179.449 176.870 0.072 0.000 1.078 247 L CA 1.937 56.863 54.840 0.144 0.000 0.749 247 L CB -1.054 41.034 42.059 0.048 0.000 0.901 247 L HN 0.437 nan 8.230 nan 0.000 0.433 248 Q N -0.078 119.746 119.800 0.040 0.000 2.096 248 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 248 Q C 2.021 178.031 176.000 0.016 0.000 0.982 248 Q CA 2.445 58.260 55.803 0.021 0.000 0.850 248 Q CB -0.044 28.698 28.738 0.007 0.000 0.901 248 Q HN 0.634 nan 8.270 nan 0.000 0.422 249 K N -0.414 119.994 120.400 0.014 0.000 2.167 249 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 249 K C 2.090 178.681 176.600 -0.015 0.000 1.052 249 K CA 0.921 57.209 56.287 0.001 0.000 0.956 249 K CB -0.168 32.332 32.500 -0.000 0.000 0.735 249 K HN 0.056 nan 8.250 nan 0.000 0.451 250 A N 1.881 124.687 122.820 -0.022 0.000 1.892 250 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 250 A C 2.408 179.963 177.584 -0.047 0.000 1.188 250 A CA 1.936 53.921 52.037 -0.087 0.000 0.631 250 A CB -0.957 17.957 19.000 -0.144 0.000 0.822 250 A HN 0.235 nan 8.150 nan 0.000 0.447 251 V N -0.516 119.396 119.914 -0.004 0.000 2.667 251 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 251 V C 2.414 178.510 176.094 0.004 0.000 1.065 251 V CA 1.890 64.195 62.300 0.008 0.000 1.083 251 V CB -0.724 31.117 31.823 0.029 0.000 0.692 251 V HN 0.499 nan 8.190 nan 0.000 0.468 252 R N 0.047 120.548 120.500 0.002 0.000 2.062 252 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 252 R C 2.451 178.747 176.300 -0.007 0.000 1.128 252 R CA 1.662 57.763 56.100 0.002 0.000 0.960 252 R CB -0.626 29.675 30.300 0.003 0.000 0.855 252 R HN 0.507 nan 8.270 nan 0.000 0.432 253 R N -0.019 120.471 120.500 -0.017 0.000 2.070 253 R HA -0.030 4.310 4.340 -0.000 0.000 0.233 253 R C 2.374 178.662 176.300 -0.021 0.000 1.137 253 R CA 1.772 57.859 56.100 -0.021 0.000 0.945 253 R CB -0.313 29.967 30.300 -0.033 0.000 0.845 253 R HN 0.104 nan 8.270 nan 0.000 0.430 254 S N 0.709 116.393 115.700 -0.027 0.000 2.402 254 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 254 S C 1.961 176.554 174.600 -0.012 0.000 1.030 254 S CA 1.280 59.468 58.200 -0.021 0.000 1.003 254 S CB -0.190 62.997 63.200 -0.022 0.000 0.813 254 S HN 0.490 nan 8.310 nan 0.000 0.477 255 A N 0.642 123.457 122.820 -0.009 0.000 1.969 255 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 255 A C 2.098 179.679 177.584 -0.006 0.000 1.169 255 A CA 1.634 53.667 52.037 -0.005 0.000 0.635 255 A CB -0.471 18.529 19.000 -0.000 0.000 0.810 255 A HN 0.440 nan 8.150 nan 0.000 0.445 256 Q N 0.329 120.126 119.800 -0.006 0.000 2.123 256 Q HA -0.018 4.322 4.340 -0.000 0.000 0.196 256 Q C 0.969 176.965 176.000 -0.006 0.000 0.958 256 Q CA 1.308 57.108 55.803 -0.006 0.000 0.841 256 Q CB -0.193 28.541 28.738 -0.006 0.000 0.915 256 Q HN 0.709 nan 8.270 nan 0.000 0.455 257 E N -0.644 119.551 120.200 -0.008 0.000 2.506 257 E HA 0.098 4.448 4.350 -0.000 0.000 0.210 257 E C -0.052 176.545 176.600 -0.005 0.000 1.325 257 E CA 0.358 56.753 56.400 -0.008 0.000 1.273 257 E CB 0.044 29.738 29.700 -0.011 0.000 1.276 257 E HN 0.386 nan 8.360 nan 0.000 0.442 258 A N -0.277 122.540 122.820 -0.005 0.000 2.709 258 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 258 A C 0.857 178.439 177.584 -0.003 0.000 1.280 258 A CA 0.081 52.116 52.037 -0.003 0.000 1.034 258 A CB 0.249 19.247 19.000 -0.004 0.000 1.255 258 A HN 0.415 nan 8.150 nan 0.000 0.547 259 G N 0.403 109.201 108.800 -0.004 0.000 2.516 259 G HA2 0.170 4.130 3.960 -0.000 0.000 0.220 259 G HA3 0.170 4.130 3.960 -0.000 0.000 0.220 259 G C -0.054 174.844 174.900 -0.004 0.000 1.165 259 G CA -0.314 44.784 45.100 -0.003 0.000 1.013 259 G HN 1.377 nan 8.290 nan 0.000 0.590 260 I N 0.067 120.634 120.570 -0.004 0.000 7.907 260 I HA -0.118 4.052 4.170 -0.000 0.000 0.126 260 I C 0.033 176.147 176.117 -0.005 0.000 1.799 260 I CA 0.804 62.101 61.300 -0.005 0.000 2.135 260 I CB -1.276 36.721 38.000 -0.006 0.000 3.645 260 I HN 0.625 nan 8.210 nan 0.000 0.198 261 E N 6.721 126.918 120.200 -0.005 0.000 2.201 261 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 261 E C 0.900 177.496 176.600 -0.007 0.000 1.228 261 E CA -0.097 56.300 56.400 -0.005 0.000 1.305 261 E CB 0.385 30.082 29.700 -0.004 0.000 1.381 261 E HN 0.565 nan 8.360 nan 0.000 0.475 262 K N -0.428 119.967 120.400 -0.008 0.000 2.517 262 K HA 0.099 4.419 4.320 -0.000 0.000 0.210 262 K C -0.374 176.220 176.600 -0.009 0.000 1.166 262 K CA -0.120 56.160 56.287 -0.012 0.000 1.030 262 K CB 0.875 33.364 32.500 -0.017 0.000 0.974 262 K HN 0.008 nan 8.250 nan 0.000 0.585 263 T N 1.322 115.875 114.554 -0.001 0.000 2.851 263 T HA -0.123 4.227 4.350 -0.000 0.000 0.470 263 T C -0.589 174.121 174.700 0.016 0.000 0.782 263 T CA 0.427 62.532 62.100 0.008 0.000 2.467 263 T CB -1.044 67.830 68.868 0.010 0.000 1.668 263 T HN 0.234 nan 8.240 nan 0.000 0.572 264 V N 3.877 123.803 119.914 0.019 0.000 2.435 264 V HA 0.909 5.029 4.120 -0.000 0.000 0.290 264 V C 0.451 176.580 176.094 0.057 0.000 1.030 264 V CA 0.726 63.045 62.300 0.031 0.000 0.881 264 V CB 2.021 33.852 31.823 0.014 0.000 0.983 264 V HN 1.026 nan 8.190 nan 0.000 0.445 265 T N 2.246 116.867 114.554 0.110 0.000 2.742 265 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 265 T C 1.108 175.913 174.700 0.175 0.000 1.025 265 T CA 0.128 62.306 62.100 0.130 0.000 1.020 265 T CB 0.932 69.879 68.868 0.131 0.000 1.317 265 T HN 0.682 nan 8.240 nan 0.000 0.538 266 C N 1.156 120.538 119.300 0.137 0.000 2.393 266 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 266 C C 2.616 177.750 174.990 0.238 0.000 1.215 266 C CA 1.805 60.907 59.018 0.138 0.000 1.743 266 C CB -2.022 25.763 27.740 0.074 0.000 2.044 266 C HN 1.131 nan 8.230 nan 0.000 0.464 267 H N 0.247 119.372 119.070 0.091 0.000 2.518 267 H HA -0.094 4.462 4.556 -0.000 0.000 0.289 267 H C 1.940 177.411 175.328 0.238 0.000 1.051 267 H CA 1.444 57.583 56.048 0.151 0.000 1.280 267 H CB -0.447 29.414 29.762 0.165 0.000 1.380 267 H HN 0.589 nan 8.280 nan 0.000 0.566 268 T N -1.041 113.635 114.554 0.204 0.000 3.055 268 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 268 T C 1.852 176.628 174.700 0.126 0.000 1.111 268 T CA 0.288 62.409 62.100 0.035 0.000 1.118 268 T CB -0.219 68.634 68.868 -0.025 0.000 0.909 268 T HN 0.403 nan 8.240 nan 0.000 0.501 269 L N -0.052 121.267 121.223 0.160 0.000 2.179 269 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 269 L C 3.136 180.166 176.870 0.266 0.000 1.096 269 L CA 0.814 55.762 54.840 0.180 0.000 0.779 269 L CB -0.356 41.800 42.059 0.162 0.000 0.922 269 L HN 0.222 nan 8.230 nan 0.000 0.443 270 R N -0.989 119.643 120.500 0.221 0.000 2.073 270 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 270 R C 2.405 178.873 176.300 0.281 0.000 1.120 270 R CA 1.049 57.262 56.100 0.189 0.000 0.967 270 R CB -0.139 30.232 30.300 0.118 0.000 0.862 270 R HN 0.381 nan 8.270 nan 0.000 0.436 271 H N -0.347 118.863 119.070 0.233 0.000 2.387 271 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 271 H C 2.123 177.556 175.328 0.175 0.000 1.099 271 H CA 1.938 58.139 56.048 0.255 0.000 1.315 271 H CB 0.173 29.916 29.762 -0.032 0.000 1.380 271 H HN 0.253 nan 8.280 nan 0.000 0.513 272 S N 0.514 116.342 115.700 0.213 0.000 2.383 272 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 272 S C 1.938 176.527 174.600 -0.019 0.000 1.026 272 S CA 0.943 59.108 58.200 -0.058 0.000 0.981 272 S CB -0.474 62.664 63.200 -0.104 0.000 0.818 272 S HN 0.389 nan 8.310 nan 0.000 0.472 273 F N 2.654 122.650 119.950 0.076 0.000 2.095 273 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 273 F C 2.304 178.093 175.800 -0.018 0.000 1.104 273 F CA 1.338 59.306 58.000 -0.054 0.000 1.232 273 F CB -0.629 38.314 39.000 -0.095 0.000 0.987 273 F HN 0.181 nan 8.300 nan 0.000 0.475 274 A N -0.541 122.349 122.820 0.117 0.000 1.898 274 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 274 A C 2.168 179.770 177.584 0.031 0.000 1.181 274 A CA 2.087 54.119 52.037 -0.008 0.000 0.620 274 A CB -1.400 17.663 19.000 0.105 0.000 0.819 274 A HN 0.462 nan 8.150 nan 0.000 0.442 275 T N -0.817 113.812 114.554 0.126 0.000 2.737 275 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 275 T C 1.703 176.512 174.700 0.181 0.000 1.038 275 T CA 1.694 63.884 62.100 0.150 0.000 1.144 275 T CB -0.484 68.475 68.868 0.151 0.000 0.866 275 T HN 0.730 nan 8.240 nan 0.000 0.434 276 H N 0.355 119.458 119.070 0.054 0.000 2.353 276 H HA 0.057 4.613 4.556 -0.000 0.000 0.300 276 H C 2.315 177.597 175.328 -0.076 0.000 1.090 276 H CA 0.761 56.822 56.048 0.022 0.000 1.327 276 H CB -0.132 29.695 29.762 0.109 0.000 1.383 276 H HN 0.191 nan 8.280 nan 0.000 0.508 277 L N 0.485 121.658 121.223 -0.083 0.000 2.042 277 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 277 L C 2.360 179.182 176.870 -0.079 0.000 1.076 277 L CA 0.898 55.632 54.840 -0.177 0.000 0.749 277 L CB -0.262 41.573 42.059 -0.375 0.000 0.893 277 L HN 0.298 nan 8.230 nan 0.000 0.432 278 L N -0.647 120.555 121.223 -0.035 0.000 2.056 278 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 278 L C 2.418 179.299 176.870 0.018 0.000 1.078 278 L CA 1.280 56.122 54.840 0.002 0.000 0.749 278 L CB -0.432 41.652 42.059 0.041 0.000 0.901 278 L HN 0.293 nan 8.230 nan 0.000 0.433 279 E N -0.596 119.629 120.200 0.042 0.000 2.338 279 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 279 E C 1.916 178.519 176.600 0.004 0.000 1.007 279 E CA 0.726 57.146 56.400 0.032 0.000 0.849 279 E CB 0.106 29.836 29.700 0.050 0.000 0.774 279 E HN 0.340 nan 8.360 nan 0.000 0.506 280 V N -0.436 119.474 119.914 -0.007 0.000 3.608 280 V HA 0.126 4.246 4.120 -0.000 0.000 0.269 280 V C 1.451 177.533 176.094 -0.019 0.000 1.245 280 V CA 0.953 63.242 62.300 -0.019 0.000 1.138 280 V CB 0.419 32.224 31.823 -0.030 0.000 0.841 280 V HN 0.483 nan 8.190 nan 0.000 0.451 281 G N -0.107 108.683 108.800 -0.017 0.000 2.192 281 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.193 281 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.193 281 G C 0.368 175.255 174.900 -0.022 0.000 0.999 281 G CA -0.010 45.081 45.100 -0.015 0.000 0.659 281 G HN 0.899 nan 8.290 nan 0.000 0.503 282 A N 0.041 122.840 122.820 -0.035 0.000 2.507 282 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 282 A C 0.345 177.910 177.584 -0.033 0.000 1.070 282 A CA 1.043 53.053 52.037 -0.045 0.000 0.768 282 A CB 0.112 19.066 19.000 -0.078 0.000 1.011 282 A HN 0.583 nan 8.150 nan 0.000 0.502 283 D N 0.335 120.717 120.400 -0.030 0.000 2.341 283 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 283 D C 1.563 177.851 176.300 -0.021 0.000 1.106 283 D CA -0.488 53.501 54.000 -0.019 0.000 0.905 283 D CB 0.408 41.198 40.800 -0.018 0.000 1.202 283 D HN 0.304 nan 8.370 nan 0.000 0.426 284 I N 3.205 123.771 120.570 -0.005 0.000 2.163 284 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 284 I C 2.185 178.297 176.117 -0.009 0.000 1.085 284 I CA 1.411 62.712 61.300 0.002 0.000 1.347 284 I CB -1.510 36.504 38.000 0.023 0.000 1.044 284 I HN 0.619 nan 8.210 nan 0.000 0.408 285 R N 1.015 121.510 120.500 -0.009 0.000 2.152 285 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 285 R C 1.964 178.246 176.300 -0.030 0.000 1.117 285 R CA 1.663 57.755 56.100 -0.014 0.000 0.981 285 R CB -1.312 28.981 30.300 -0.012 0.000 0.870 285 R HN 0.262 nan 8.270 nan 0.000 0.451 286 T N 1.148 115.681 114.554 -0.036 0.000 2.777 286 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 286 T C 1.986 176.649 174.700 -0.061 0.000 1.040 286 T CA 1.389 63.461 62.100 -0.046 0.000 1.141 286 T CB -0.056 68.783 68.868 -0.048 0.000 0.868 286 T HN 0.066 nan 8.240 nan 0.000 0.444 287 V N 1.782 121.652 119.914 -0.073 0.000 2.427 287 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 287 V C 2.633 178.654 176.094 -0.122 0.000 1.051 287 V CA 1.693 63.932 62.300 -0.101 0.000 1.048 287 V CB -0.757 31.003 31.823 -0.104 0.000 0.666 287 V HN 0.506 nan 8.190 nan 0.000 0.456 288 Q N 0.554 120.298 119.800 -0.093 0.000 2.077 288 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 288 Q C 2.189 178.105 176.000 -0.139 0.000 0.989 288 Q CA 2.493 58.236 55.803 -0.101 0.000 0.853 288 Q CB -0.149 28.585 28.738 -0.007 0.000 0.907 288 Q HN 0.766 nan 8.270 nan 0.000 0.418 289 E N -0.132 120.014 120.200 -0.089 0.000 2.110 289 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 289 E C 2.250 178.790 176.600 -0.100 0.000 0.988 289 E CA 1.026 57.375 56.400 -0.086 0.000 0.804 289 E CB 0.029 29.690 29.700 -0.065 0.000 0.745 289 E HN 0.395 nan 8.360 nan 0.000 0.458 290 Q N 0.284 120.041 119.800 -0.071 0.000 2.119 290 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 290 Q C 2.323 178.262 176.000 -0.102 0.000 0.972 290 Q CA 0.976 56.769 55.803 -0.017 0.000 0.847 290 Q CB -0.022 28.822 28.738 0.177 0.000 0.903 290 Q HN 0.389 nan 8.270 nan 0.000 0.433 291 L N -1.253 119.839 121.223 -0.218 0.000 2.240 291 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 291 L C 1.319 177.972 176.870 -0.361 0.000 1.106 291 L CA 0.804 55.410 54.840 -0.390 0.000 0.793 291 L CB -0.147 41.433 42.059 -0.797 0.000 0.927 291 L HN 0.390 nan 8.230 nan 0.000 0.446 292 G N -1.231 107.396 108.800 -0.288 0.000 2.138 292 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 292 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 292 G C -0.053 174.808 174.900 -0.065 0.000 0.998 292 G CA -0.570 44.437 45.100 -0.155 0.000 0.668 292 G HN 0.296 nan 8.290 nan 0.000 0.516 293 H N 0.976 119.996 119.070 -0.082 0.000 2.764 293 H HA 0.381 4.937 4.556 -0.000 0.000 0.341 293 H C 2.011 177.309 175.328 -0.050 0.000 1.072 293 H CA 0.778 56.786 56.048 -0.067 0.000 1.444 293 H CB 1.322 31.035 29.762 -0.082 0.000 1.458 293 H HN 0.338 nan 8.280 nan 0.000 0.572 294 T N -1.233 113.378 114.554 0.094 0.000 3.023 294 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 294 T C 0.468 175.185 174.700 0.029 0.000 1.093 294 T CA 0.470 62.592 62.100 0.037 0.000 1.129 294 T CB 0.298 69.176 68.868 0.017 0.000 0.899 294 T HN 0.453 nan 8.240 nan 0.000 0.491 295 D N -0.034 120.387 120.400 0.034 0.000 2.879 295 D HA 0.340 4.980 4.640 -0.000 0.000 0.236 295 D C 1.196 177.509 176.300 0.022 0.000 1.171 295 D CA -0.734 53.276 54.000 0.016 0.000 0.868 295 D CB 2.405 43.204 40.800 -0.002 0.000 1.598 295 D HN -0.097 nan 8.370 nan 0.000 0.497 296 V N 4.342 124.270 119.914 0.023 0.000 2.380 296 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 296 V C 2.240 178.344 176.094 0.017 0.000 1.063 296 V CA 1.693 64.011 62.300 0.030 0.000 1.055 296 V CB -0.659 31.177 31.823 0.022 0.000 0.657 296 V HN 0.620 nan 8.190 nan 0.000 0.455 297 K N 0.049 120.449 120.400 0.000 0.000 2.218 297 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 297 K C 2.171 178.749 176.600 -0.037 0.000 1.046 297 K CA 1.867 58.148 56.287 -0.010 0.000 0.933 297 K CB -0.454 32.039 32.500 -0.013 0.000 0.728 297 K HN 0.553 nan 8.250 nan 0.000 0.454 298 T N 0.358 114.865 114.554 -0.078 0.000 2.851 298 T HA -0.066 4.284 4.350 -0.000 0.000 0.262 298 T C 1.862 176.470 174.700 -0.154 0.000 1.043 298 T CA 1.455 63.442 62.100 -0.189 0.000 1.140 298 T CB -0.152 68.471 68.868 -0.409 0.000 0.872 298 T HN 0.256 nan 8.240 nan 0.000 0.446 299 T N 2.492 117.032 114.554 -0.022 0.000 2.915 299 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 299 T C 1.993 176.783 174.700 0.149 0.000 1.071 299 T CA 0.851 63.041 62.100 0.152 0.000 1.132 299 T CB -0.251 68.726 68.868 0.181 0.000 0.878 299 T HN 0.453 nan 8.240 nan 0.000 0.479 300 Q N 0.348 120.197 119.800 0.081 0.000 2.291 300 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 300 Q C 1.211 177.235 176.000 0.039 0.000 0.976 300 Q CA 0.762 56.611 55.803 0.078 0.000 0.875 300 Q CB -0.333 28.432 28.738 0.046 0.000 0.927 300 Q HN 0.548 nan 8.270 nan 0.000 0.450 301 I N -0.009 120.573 120.570 0.021 0.000 3.784 301 I HA -0.032 4.138 4.170 -0.000 0.000 0.314 301 I C -0.187 175.992 176.117 0.104 0.000 1.401 301 I CA 0.442 61.704 61.300 -0.064 0.000 1.254 301 I CB -0.019 37.948 38.000 -0.056 0.000 1.165 301 I HN 0.153 nan 8.210 nan 0.000 0.420 302 Y N -0.700 119.615 120.300 0.024 0.000 2.888 302 Y HA 0.075 4.625 4.550 -0.000 0.000 0.260 302 Y C 1.353 177.326 175.900 0.121 0.000 1.113 302 Y CA -0.086 58.074 58.100 0.100 0.000 1.237 302 Y CB 1.177 39.694 38.460 0.096 0.000 1.307 302 Y HN 0.041 nan 8.280 nan 0.000 0.580 303 T N -0.256 114.455 114.554 0.263 0.000 3.288 303 T HA 0.262 4.612 4.350 -0.000 0.000 0.293 303 T C -0.514 174.392 174.700 0.344 0.000 1.008 303 T CA 0.054 62.310 62.100 0.260 0.000 0.929 303 T CB -0.275 68.725 68.868 0.221 0.000 1.152 303 T HN 0.103 nan 8.240 nan 0.000 0.517 312 G N -0.147 108.650 108.800 -0.005 0.000 2.189 312 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 312 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 312 G C -0.025 174.873 174.900 -0.003 0.000 0.975 312 G CA 0.366 45.464 45.100 -0.004 0.000 0.644 312 G HN 1.189 nan 8.290 nan 0.000 0.537 313 V N 1.734 121.646 119.914 -0.003 0.000 2.334 313 V HA 0.561 4.681 4.120 -0.000 0.000 0.267 313 V C 0.620 176.712 176.094 -0.003 0.000 1.040 313 V CA -0.717 61.582 62.300 -0.002 0.000 0.866 313 V CB 1.359 33.181 31.823 -0.002 0.000 1.019 313 V HN 0.440 nan 8.190 nan 0.000 0.468 314 L N 5.185 126.406 121.223 -0.002 0.000 2.410 314 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 314 L C 0.890 177.758 176.870 -0.002 0.000 1.144 314 L CA 0.948 55.787 54.840 -0.002 0.000 0.863 314 L CB 1.221 43.279 42.059 -0.002 0.000 1.140 314 L HN 0.745 nan 8.230 nan 0.000 0.463 315 S N 5.967 121.666 115.700 -0.002 0.000 2.552 315 S HA 0.167 4.637 4.470 -0.000 0.000 0.289 315 S C -1.505 173.094 174.600 -0.001 0.000 1.304 315 S CA -0.646 57.553 58.200 -0.002 0.000 1.063 315 S CB 0.621 63.819 63.200 -0.002 0.000 0.848 315 S HN 0.678 nan 8.310 nan 0.000 0.499 316 P HA -0.055 nan 4.420 nan 0.000 0.222 316 P C 1.399 178.698 177.300 -0.001 0.000 1.147 316 P CA 0.365 63.464 63.100 -0.001 0.000 0.790 316 P CB 0.084 31.783 31.700 -0.001 0.000 0.780 317 L N -0.632 120.590 121.223 -0.001 0.000 2.093 317 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 317 L C 1.989 178.858 176.870 -0.001 0.000 1.085 317 L CA 1.927 56.766 54.840 -0.001 0.000 0.755 317 L CB -1.213 40.846 42.059 -0.001 0.000 0.904 317 L HN -0.146 nan 8.230 nan 0.000 0.435 318 S N -0.508 115.191 115.700 -0.001 0.000 2.423 318 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 318 S C 1.908 176.507 174.600 -0.001 0.000 1.014 318 S CA 1.088 59.287 58.200 -0.002 0.000 0.965 318 S CB -0.290 62.909 63.200 -0.002 0.000 0.785 318 S HN 0.486 nan 8.310 nan 0.000 0.495 319 R N 0.219 120.719 120.500 -0.001 0.000 2.276 319 R HA 0.277 4.617 4.340 -0.000 0.000 0.196 319 R C 0.716 177.016 176.300 -0.001 0.000 0.961 319 R CA -0.135 55.965 56.100 -0.001 0.000 1.024 319 R CB -0.187 30.113 30.300 -0.001 0.000 0.940 319 R HN 0.311 nan 8.270 nan 0.000 0.480 320 L N 0.000 121.222 121.223 -0.001 0.000 2.949 320 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 320 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 320 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502