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 2nqa_1_A DATA FIRST_RESID 23 DATA SEQUENCE NALKYLGQDF KTLRQQCLDS GVLFKDPEFP AXPSALGYXX XXXXXXXTQG DATA SEQUENCE IIWKRPTELX PSPQFIVGGA TRTDIXQGGL GDCWLLAAIA SLTLNEELLY DATA SEQUENCE RVVPRDQDFQ ENYAGIFHFQ FWQYGEWVEV VIDDRLPTKN GQLLFLHSEQ DATA SEQUENCE GNEFWSALLE KAYAKLNGXY EALAGGSTVE GFEDFTGGIS EFYDLKKPPA DATA SEQUENCE NLYQIIRKAL XAGSLLGCSI DVYSAAEAEA ITSQKLVKSH AYSVTGVEEV DATA SEQUENCE NFQGHPEKLI RLRNPWGEXE WSGAWSDDAP EWNHIDPRRK EELDKKVEDG DATA SEQUENCE EFWMSLSDFV RQFSRLEICN 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.553 175.510 0.072 0.000 1.280 23 N CA 0.000 53.080 53.050 0.050 0.000 0.885 23 N CB 0.000 38.507 38.487 0.033 0.000 1.341 24 A N 2.567 125.431 122.820 0.073 0.000 2.440 24 A HA 0.385 4.704 4.320 -0.001 0.000 0.251 24 A C 0.435 178.071 177.584 0.086 0.000 1.089 24 A CA -0.364 51.740 52.037 0.112 0.000 0.779 24 A CB 0.249 19.312 19.000 0.106 0.000 1.022 24 A HN 0.696 nan 8.150 nan 0.000 0.492 25 L N 2.242 123.519 121.223 0.090 0.000 2.462 25 L HA 0.187 4.526 4.340 -0.001 0.000 0.272 25 L C 0.164 177.096 176.870 0.104 0.000 1.166 25 L CA -0.065 54.826 54.840 0.085 0.000 0.880 25 L CB 0.328 42.439 42.059 0.087 0.000 1.142 25 L HN 0.662 nan 8.230 nan 0.000 0.473 26 K N 5.735 126.189 120.400 0.090 0.000 2.310 26 K HA 0.067 4.386 4.320 -0.001 0.000 0.290 26 K C -0.905 175.775 176.600 0.134 0.000 1.077 26 K CA -0.336 56.012 56.287 0.101 0.000 0.922 26 K CB 0.376 32.913 32.500 0.061 0.000 1.057 26 K HN 0.425 nan 8.250 nan 0.000 0.479 27 Y N 4.421 124.751 120.300 0.050 0.000 2.569 27 Y HA -0.048 4.502 4.550 -0.001 0.000 0.332 27 Y C 0.717 176.657 175.900 0.067 0.000 1.120 27 Y CA 0.224 58.360 58.100 0.060 0.000 1.416 27 Y CB 0.004 38.500 38.460 0.060 0.000 1.210 27 Y HN 0.663 nan 8.280 nan 0.000 0.528 28 L N 5.623 126.584 121.223 -0.436 0.000 4.232 28 L HA -0.328 4.012 4.340 -0.001 0.000 0.415 28 L C 1.252 178.058 176.870 -0.106 0.000 1.168 28 L CA 0.745 55.392 54.840 -0.322 0.000 0.966 28 L CB -2.017 39.803 42.059 -0.398 0.000 2.052 28 L HN 1.121 nan 8.230 nan 0.000 0.887 29 G N -0.531 108.241 108.800 -0.046 0.000 2.187 29 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.261 29 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.261 29 G C 0.286 175.190 174.900 0.005 0.000 1.000 29 G CA 0.848 45.943 45.100 -0.009 0.000 0.718 29 G HN 0.620 nan 8.290 nan 0.000 0.519 30 Q N 0.155 119.971 119.800 0.026 0.000 2.296 30 Q HA 0.427 4.766 4.340 -0.001 0.000 0.262 30 Q C -0.512 175.503 176.000 0.025 0.000 0.981 30 Q CA -0.108 55.717 55.803 0.038 0.000 0.905 30 Q CB 1.004 29.802 28.738 0.100 0.000 1.186 30 Q HN 0.380 nan 8.270 nan 0.000 0.399 31 D N 1.547 121.932 120.400 -0.025 0.000 2.349 31 D HA 0.076 4.715 4.640 -0.001 0.000 0.232 31 D C -0.016 176.225 176.300 -0.098 0.000 1.071 31 D CA -0.492 53.486 54.000 -0.037 0.000 0.832 31 D CB 0.612 41.379 40.800 -0.055 0.000 1.086 31 D HN 0.420 nan 8.370 nan 0.000 0.504 32 F N 4.441 124.247 119.950 -0.241 0.000 2.065 32 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 32 F C 1.924 177.491 175.800 -0.387 0.000 1.112 32 F CA 1.677 59.447 58.000 -0.383 0.000 1.212 32 F CB 0.039 38.684 39.000 -0.593 0.000 0.975 32 F HN 0.383 nan 8.300 nan 0.000 0.476 33 K N -0.554 119.624 120.400 -0.369 0.000 2.025 33 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 33 K C 2.213 178.584 176.600 -0.381 0.000 1.049 33 K CA 2.013 58.047 56.287 -0.422 0.000 0.933 33 K CB -0.422 31.970 32.500 -0.180 0.000 0.714 33 K HN 0.528 nan 8.250 nan 0.000 0.438 34 T N -0.682 113.711 114.554 -0.269 0.000 2.821 34 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 34 T C 1.946 176.484 174.700 -0.270 0.000 1.046 34 T CA 0.913 62.880 62.100 -0.221 0.000 1.139 34 T CB -0.347 68.435 68.868 -0.142 0.000 0.871 34 T HN 0.118 nan 8.240 nan 0.000 0.454 35 L N 0.329 121.345 121.223 -0.345 0.000 2.093 35 L HA 0.058 4.398 4.340 -0.001 0.000 0.208 35 L C 3.250 179.812 176.870 -0.514 0.000 1.085 35 L CA 1.356 55.945 54.840 -0.419 0.000 0.755 35 L CB -0.509 41.213 42.059 -0.562 0.000 0.904 35 L HN 0.240 nan 8.230 nan 0.000 0.435 36 R N -0.035 120.065 120.500 -0.667 0.000 2.066 36 R HA -0.207 4.133 4.340 -0.001 0.000 0.232 36 R C 2.369 178.418 176.300 -0.419 0.000 1.131 36 R CA 1.611 57.315 56.100 -0.660 0.000 0.955 36 R CB -0.241 29.475 30.300 -0.974 0.000 0.851 36 R HN 0.360 nan 8.270 nan 0.000 0.432 37 Q N 0.515 120.098 119.800 -0.362 0.000 2.077 37 Q HA -0.273 4.066 4.340 -0.001 0.000 0.206 37 Q C 2.029 177.916 176.000 -0.188 0.000 0.989 37 Q CA 2.102 57.761 55.803 -0.241 0.000 0.853 37 Q CB -0.043 28.572 28.738 -0.205 0.000 0.907 37 Q HN 0.531 nan 8.270 nan 0.000 0.418 38 Q N -0.642 119.047 119.800 -0.185 0.000 2.061 38 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 38 Q C 2.394 178.329 176.000 -0.109 0.000 0.984 38 Q CA 1.808 57.534 55.803 -0.128 0.000 0.846 38 Q CB -0.155 28.515 28.738 -0.113 0.000 0.902 38 Q HN 0.501 nan 8.270 nan 0.000 0.421 39 C N 0.280 119.498 119.300 -0.137 0.000 2.436 39 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 39 C C 2.612 177.535 174.990 -0.111 0.000 1.241 39 C CA 0.509 59.463 59.018 -0.107 0.000 1.721 39 C CB -1.051 26.612 27.740 -0.129 0.000 2.043 39 C HN 0.479 nan 8.230 nan 0.000 0.472 40 L N 0.869 122.004 121.223 -0.148 0.000 2.013 40 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 40 L C 2.305 179.125 176.870 -0.083 0.000 1.073 40 L CA 1.703 56.471 54.840 -0.119 0.000 0.753 40 L CB -0.742 41.233 42.059 -0.140 0.000 0.890 40 L HN 0.333 nan 8.230 nan 0.000 0.432 41 D N -0.768 119.581 120.400 -0.085 0.000 2.144 41 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 41 D C 2.328 178.599 176.300 -0.048 0.000 0.984 41 D CA 1.283 55.245 54.000 -0.063 0.000 0.834 41 D CB -0.081 40.679 40.800 -0.066 0.000 0.955 41 D HN 0.156 nan 8.370 nan 0.000 0.465 42 S N -0.879 114.792 115.700 -0.048 0.000 2.522 42 S HA 0.166 4.636 4.470 -0.001 0.000 0.227 42 S C 1.530 176.114 174.600 -0.026 0.000 0.986 42 S CA 0.649 58.830 58.200 -0.033 0.000 0.929 42 S CB 0.254 63.437 63.200 -0.028 0.000 0.769 42 S HN 0.458 nan 8.310 nan 0.000 0.529 43 G N 1.669 110.450 108.800 -0.031 0.000 2.221 43 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.265 43 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.265 43 G C 0.143 175.035 174.900 -0.013 0.000 1.041 43 G CA 0.433 45.521 45.100 -0.019 0.000 0.807 43 G HN 0.878 nan 8.290 nan 0.000 0.502 44 V N -2.775 117.126 119.914 -0.022 0.000 3.019 44 V HA 0.885 5.005 4.120 -0.001 0.000 0.317 44 V C 0.622 176.700 176.094 -0.028 0.000 1.094 44 V CA -1.775 60.518 62.300 -0.011 0.000 1.000 44 V CB 2.041 33.864 31.823 0.000 0.000 1.060 44 V HN 0.322 nan 8.190 nan 0.000 0.443 45 L N 2.158 123.377 121.223 -0.007 0.000 2.307 45 L HA 0.459 4.798 4.340 -0.001 0.000 0.282 45 L C -0.065 176.845 176.870 0.066 0.000 1.051 45 L CA -0.470 54.362 54.840 -0.013 0.000 0.804 45 L CB 1.218 43.283 42.059 0.010 0.000 1.197 45 L HN 0.720 nan 8.230 nan 0.000 0.431 46 F N 3.988 123.884 119.950 -0.091 0.000 2.612 46 F HA -0.005 4.521 4.527 -0.001 0.000 0.389 46 F C 0.157 175.966 175.800 0.014 0.000 1.055 46 F CA -0.036 57.938 58.000 -0.044 0.000 1.232 46 F CB 0.038 39.009 39.000 -0.050 0.000 1.044 46 F HN 0.342 nan 8.300 nan 0.000 0.560 47 K N 5.091 125.226 120.400 -0.442 0.000 2.507 47 K HA 0.111 4.431 4.320 -0.001 0.000 0.253 47 K C -1.144 174.944 176.600 -0.855 0.000 0.969 47 K CA -0.931 55.055 56.287 -0.501 0.000 0.908 47 K CB 1.114 33.476 32.500 -0.230 0.000 1.127 47 K HN 0.462 nan 8.250 nan 0.000 0.437 48 D N 4.702 124.472 120.400 -1.051 0.000 2.349 48 D HA 0.018 4.657 4.640 -0.001 0.000 0.266 48 D C -1.329 174.814 176.300 -0.261 0.000 1.293 48 D CA -1.875 51.653 54.000 -0.787 0.000 0.926 48 D CB 1.088 41.710 40.800 -0.297 0.000 1.090 48 D HN 0.225 nan 8.370 nan 0.000 0.502 49 P HA -0.072 nan 4.420 nan 0.000 0.226 49 P C 0.493 177.803 177.300 0.018 0.000 1.153 49 P CA 0.708 63.780 63.100 -0.047 0.000 0.777 49 P CB 0.484 32.180 31.700 -0.006 0.000 0.794 50 E N -1.796 118.456 120.200 0.086 0.000 2.452 50 E HA 0.104 4.453 4.350 -0.001 0.000 0.197 50 E C -0.054 176.716 176.600 0.282 0.000 1.022 50 E CA 0.140 56.629 56.400 0.149 0.000 0.890 50 E CB 0.056 29.844 29.700 0.147 0.000 0.918 50 E HN 0.241 nan 8.360 nan 0.000 0.496 51 F N 1.793 121.754 119.950 0.019 0.000 2.794 51 F HA 0.336 4.863 4.527 -0.001 0.000 0.353 51 F C -2.654 173.088 175.800 -0.097 0.000 1.371 51 F CA -3.037 54.971 58.000 0.014 0.000 1.173 51 F CB 0.936 39.993 39.000 0.094 0.000 1.693 51 F HN -0.254 nan 8.300 nan 0.000 0.606 52 P HA 0.250 nan 4.420 nan 0.000 0.267 52 P C -0.181 176.662 177.300 -0.762 0.000 1.200 52 P CA 0.050 62.905 63.100 -0.407 0.000 0.772 52 P CB 0.765 32.295 31.700 -0.282 0.000 0.855 56 S N 0.235 115.929 115.700 -0.011 0.000 2.423 56 S HA 0.079 4.549 4.470 -0.001 0.000 0.231 56 S C 1.915 176.548 174.600 0.054 0.000 1.014 56 S CA 0.958 59.173 58.200 0.024 0.000 0.965 56 S CB -0.517 62.688 63.200 0.008 0.000 0.785 56 S HN 0.310 nan 8.310 nan 0.000 0.495 57 A N 1.875 124.664 122.820 -0.052 0.000 1.930 57 A HA 0.307 4.626 4.320 -0.001 0.000 0.215 57 A C 2.206 180.024 177.584 0.389 0.000 1.176 57 A CA 0.758 52.745 52.037 -0.084 0.000 0.632 57 A CB -0.662 17.922 19.000 -0.693 0.000 0.819 57 A HN 0.493 nan 8.150 nan 0.000 0.445 58 L N -1.262 120.149 121.223 0.313 0.000 2.056 58 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 58 L C 1.946 178.924 176.870 0.179 0.000 1.078 58 L CA 1.117 56.048 54.840 0.151 0.000 0.749 58 L CB -0.521 41.301 42.059 -0.396 0.000 0.901 58 L HN 0.593 nan 8.230 nan 0.000 0.433 59 G N -1.260 107.633 108.800 0.155 0.000 2.131 59 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.223 59 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.223 59 G C -0.056 175.038 174.900 0.324 0.000 0.990 59 G CA 0.169 45.416 45.100 0.246 0.000 0.671 59 G HN 0.499 nan 8.290 nan 0.000 0.521 71 Q N 0.464 120.288 119.800 0.039 0.000 2.230 71 Q HA 0.554 4.893 4.340 -0.001 0.000 0.253 71 Q C 1.051 177.049 176.000 -0.003 0.000 0.919 71 Q CA 0.300 56.116 55.803 0.022 0.000 0.908 71 Q CB 1.462 30.209 28.738 0.015 0.000 1.245 71 Q HN 0.420 nan 8.270 nan 0.000 0.437 72 G N 2.198 110.996 108.800 -0.003 0.000 2.160 72 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 72 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 72 G C -0.001 174.871 174.900 -0.045 0.000 1.008 72 G CA -0.227 44.862 45.100 -0.018 0.000 0.724 72 G HN 0.583 nan 8.290 nan 0.000 0.514 73 I N 0.767 121.306 120.570 -0.053 0.000 2.505 73 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 73 I C 0.816 176.900 176.117 -0.056 0.000 1.104 73 I CA 0.307 61.535 61.300 -0.120 0.000 1.387 73 I CB 0.341 38.242 38.000 -0.164 0.000 1.404 73 I HN 0.041 nan 8.210 nan 0.000 0.528 74 I N 5.705 126.227 120.570 -0.080 0.000 2.465 74 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 74 I C -0.874 175.249 176.117 0.010 0.000 1.014 74 I CA -0.623 60.696 61.300 0.032 0.000 1.093 74 I CB 1.469 39.481 38.000 0.020 0.000 1.267 74 I HN 0.443 nan 8.210 nan 0.000 0.431 75 W N 6.528 127.812 121.300 -0.028 0.000 2.311 75 W HA 0.391 5.051 4.660 -0.001 0.000 0.310 75 W C 0.072 176.600 176.519 0.015 0.000 1.274 75 W CA -0.360 56.983 57.345 -0.004 0.000 1.215 75 W CB 0.442 29.906 29.460 0.008 0.000 1.227 75 W HN 0.103 nan 8.180 nan 0.000 0.523 76 K N 3.689 124.201 120.400 0.188 0.000 2.397 76 K HA 0.427 4.747 4.320 -0.001 0.000 0.253 76 K C -0.130 176.557 176.600 0.144 0.000 0.932 76 K CA -1.290 55.076 56.287 0.131 0.000 0.795 76 K CB 2.215 34.747 32.500 0.054 0.000 1.159 76 K HN 0.449 nan 8.250 nan 0.000 0.424 77 R N 2.133 122.722 120.500 0.147 0.000 2.594 77 R HA 0.080 4.420 4.340 -0.001 0.000 0.272 77 R C -1.497 174.780 176.300 -0.038 0.000 1.074 77 R CA -1.453 54.736 56.100 0.148 0.000 1.105 77 R CB 0.119 30.563 30.300 0.239 0.000 1.008 77 R HN 0.222 nan 8.270 nan 0.000 0.472 78 P HA -0.224 nan 4.420 nan 0.000 0.217 78 P C 0.979 177.944 177.300 -0.559 0.000 1.151 78 P CA 1.637 64.221 63.100 -0.859 0.000 0.849 78 P CB 0.042 30.720 31.700 -1.703 0.000 0.787 79 T N -3.561 110.795 114.554 -0.330 0.000 3.051 79 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 79 T C 1.438 176.098 174.700 -0.067 0.000 1.127 79 T CA 1.043 63.030 62.100 -0.187 0.000 1.107 79 T CB -0.660 68.166 68.868 -0.070 0.000 0.898 79 T HN 0.292 nan 8.240 nan 0.000 0.517 80 E N 0.302 120.478 120.200 -0.039 0.000 2.251 80 E HA 0.281 4.630 4.350 -0.001 0.000 0.194 80 E C 0.697 177.286 176.600 -0.018 0.000 0.964 80 E CA -0.080 56.318 56.400 -0.003 0.000 0.868 80 E CB 0.121 29.842 29.700 0.034 0.000 0.828 80 E HN 0.469 nan 8.360 nan 0.000 0.481 84 S N 2.417 118.106 115.700 -0.019 0.000 2.235 84 S HA 0.407 4.876 4.470 -0.001 0.000 0.152 84 S C -2.748 171.848 174.600 -0.006 0.000 1.649 84 S CA -0.674 57.523 58.200 -0.005 0.000 1.277 84 S CB 1.685 64.903 63.200 0.031 0.000 1.299 84 S HN 0.182 nan 8.310 nan 0.000 0.388 85 P HA 0.202 nan 4.420 nan 0.000 0.271 85 P C -0.634 176.683 177.300 0.028 0.000 1.216 85 P CA -0.228 62.754 63.100 -0.196 0.000 0.776 85 P CB 0.576 31.725 31.700 -0.918 0.000 0.881 86 Q N 1.440 121.414 119.800 0.290 0.000 2.306 86 Q HA 0.268 4.607 4.340 -0.001 0.000 0.265 86 Q C 0.271 176.758 176.000 0.811 0.000 1.022 86 Q CA -0.654 55.447 55.803 0.497 0.000 0.853 86 Q CB 1.512 30.444 28.738 0.323 0.000 1.327 86 Q HN 0.404 nan 8.270 nan 0.000 0.449 87 F N 1.440 121.807 119.950 0.695 0.000 2.118 87 F HA 0.204 4.730 4.527 -0.001 0.000 0.293 87 F C 0.406 176.539 175.800 0.555 0.000 1.102 87 F CA 0.883 59.273 58.000 0.649 0.000 1.247 87 F CB 0.558 39.816 39.000 0.431 0.000 1.017 87 F HN 0.436 nan 8.300 nan 0.000 0.475 88 I N 1.101 121.881 120.570 0.350 0.000 2.465 88 I HA 0.344 4.514 4.170 -0.001 0.000 0.291 88 I C -1.393 174.840 176.117 0.194 0.000 1.014 88 I CA -0.964 60.440 61.300 0.173 0.000 1.093 88 I CB 2.087 40.089 38.000 0.002 0.000 1.267 88 I HN -0.403 nan 8.210 nan 0.000 0.431 89 V N 4.196 124.215 119.914 0.176 0.000 2.483 89 V HA 0.544 4.663 4.120 -0.001 0.000 0.297 89 V C 0.753 176.908 176.094 0.102 0.000 1.027 89 V CA -0.492 61.887 62.300 0.132 0.000 0.855 89 V CB 1.169 33.065 31.823 0.121 0.000 0.995 89 V HN 1.072 nan 8.190 nan 0.000 0.424 90 G N 3.249 112.094 108.800 0.076 0.000 2.249 90 G HA2 0.195 4.154 3.960 -0.001 0.000 0.273 90 G HA3 0.195 4.154 3.960 -0.001 0.000 0.273 90 G C 0.795 175.729 174.900 0.056 0.000 1.036 90 G CA 0.380 45.516 45.100 0.060 0.000 0.824 90 G HN 2.470 nan 8.290 nan 0.000 0.504 91 G N -1.748 107.081 108.800 0.048 0.000 2.716 91 G HA2 0.435 4.394 3.960 -0.001 0.000 0.686 91 G HA3 0.435 4.394 3.960 -0.001 0.000 0.686 91 G C 0.178 175.072 174.900 -0.010 0.000 1.337 91 G CA 0.633 45.754 45.100 0.035 0.000 0.829 91 G HN 2.206 nan 8.290 nan 0.000 0.599 92 A N 1.495 124.229 122.820 -0.144 0.000 2.527 92 A HA 0.805 5.125 4.320 -0.001 0.000 0.313 92 A C 0.952 178.422 177.584 -0.191 0.000 1.410 92 A CA 1.130 52.858 52.037 -0.515 0.000 1.060 92 A CB -0.269 17.956 19.000 -1.291 0.000 1.137 92 A HN 2.293 nan 8.150 nan 0.000 0.542 93 T N -1.026 113.604 114.554 0.127 0.000 2.910 93 T HA 0.482 4.831 4.350 -0.001 0.000 0.287 93 T C 1.177 175.984 174.700 0.178 0.000 1.050 93 T CA -0.492 61.671 62.100 0.104 0.000 1.011 93 T CB 1.167 70.071 68.868 0.060 0.000 1.195 93 T HN 0.653 nan 8.240 nan 0.000 0.540 94 R N -0.010 120.530 120.500 0.065 0.000 2.148 94 R HA -0.051 4.288 4.340 -0.001 0.000 0.227 94 R C 1.606 177.906 176.300 0.001 0.000 1.103 94 R CA 1.620 57.732 56.100 0.019 0.000 0.983 94 R CB -1.742 28.529 30.300 -0.048 0.000 0.874 94 R HN 0.648 nan 8.270 nan 0.000 0.451 95 T N 1.950 116.513 114.554 0.014 0.000 2.714 95 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 95 T C 0.759 175.452 174.700 -0.011 0.000 1.036 95 T CA 2.017 64.121 62.100 0.007 0.000 1.148 95 T CB -0.363 68.522 68.868 0.027 0.000 0.856 95 T HN 0.429 nan 8.240 nan 0.000 0.462 96 D N 0.212 120.627 120.400 0.024 0.000 2.363 96 D HA 0.103 4.742 4.640 -0.001 0.000 0.226 96 D C 0.690 176.852 176.300 -0.229 0.000 1.020 96 D CA 0.272 54.233 54.000 -0.065 0.000 0.892 96 D CB 0.069 40.916 40.800 0.079 0.000 0.900 96 D HN 0.346 nan 8.370 nan 0.000 0.531 100 G N 0.195 109.093 108.800 0.163 0.000 2.940 100 G HA2 0.549 4.508 3.960 -0.001 0.000 0.164 100 G HA3 0.549 4.508 3.960 -0.001 0.000 0.164 100 G C 0.071 175.060 174.900 0.148 0.000 1.326 100 G CA -0.163 45.054 45.100 0.195 0.000 1.020 100 G HN 0.614 nan 8.290 nan 0.000 0.586 101 G N -0.351 108.572 108.800 0.205 0.000 3.401 101 G HA2 0.445 4.404 3.960 -0.001 0.000 0.251 101 G HA3 0.445 4.404 3.960 -0.001 0.000 0.251 101 G C -0.809 174.256 174.900 0.274 0.000 0.960 101 G CA 0.177 45.375 45.100 0.164 0.000 1.900 101 G HN 0.418 nan 8.290 nan 0.000 0.645 102 L N -0.185 121.141 121.223 0.173 0.000 2.513 102 L HA 0.641 4.981 4.340 -0.001 0.000 0.261 102 L C 0.567 177.478 176.870 0.068 0.000 0.945 102 L CA -0.539 54.329 54.840 0.047 0.000 0.848 102 L CB 1.952 43.908 42.059 -0.172 0.000 1.334 102 L HN 0.048 nan 8.230 nan 0.000 0.407 103 G N 1.329 110.163 108.800 0.057 0.000 3.332 103 G HA2 0.062 4.022 3.960 -0.001 0.000 0.242 103 G HA3 0.062 4.022 3.960 -0.001 0.000 0.242 103 G C 0.002 174.955 174.900 0.087 0.000 1.276 103 G CA 0.292 45.451 45.100 0.099 0.000 0.988 103 G HN 0.746 nan 8.290 nan 0.000 0.517 104 D N 0.323 120.761 120.400 0.062 0.000 2.934 104 D HA -0.011 4.629 4.640 -0.001 0.000 0.237 104 D C 1.812 178.134 176.300 0.036 0.000 1.158 104 D CA -0.399 53.628 54.000 0.045 0.000 0.971 104 D CB -0.874 39.932 40.800 0.010 0.000 1.123 104 D HN 0.259 nan 8.370 nan 0.000 0.467 105 C N -2.577 116.756 119.300 0.056 0.000 2.446 105 C HA -0.007 4.452 4.460 -0.001 0.000 0.277 105 C C 2.399 177.300 174.990 -0.149 0.000 1.275 105 C CA -0.137 58.846 59.018 -0.057 0.000 1.727 105 C CB -1.861 25.798 27.740 -0.135 0.000 2.010 105 C HN 0.666 nan 8.230 nan 0.000 0.486 106 W N 1.885 123.064 121.300 -0.203 0.000 2.335 106 W HA -0.104 4.555 4.660 -0.001 0.000 0.311 106 W C 2.375 178.698 176.519 -0.326 0.000 1.213 106 W CA 1.616 58.816 57.345 -0.242 0.000 1.274 106 W CB -0.544 28.799 29.460 -0.194 0.000 1.148 106 W HN 0.307 nan 8.180 nan 0.000 0.498 107 L N 0.620 121.839 121.223 -0.005 0.000 2.013 107 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 107 L C 2.140 178.716 176.870 -0.490 0.000 1.073 107 L CA 2.038 56.700 54.840 -0.297 0.000 0.753 107 L CB -1.282 40.681 42.059 -0.159 0.000 0.890 107 L HN 0.075 nan 8.230 nan 0.000 0.432 108 L N -0.399 120.628 121.223 -0.326 0.000 2.109 108 L HA 0.033 4.372 4.340 -0.001 0.000 0.207 108 L C 2.639 179.301 176.870 -0.346 0.000 1.086 108 L CA 1.711 56.389 54.840 -0.270 0.000 0.760 108 L CB -1.361 40.603 42.059 -0.157 0.000 0.910 108 L HN 0.326 nan 8.230 nan 0.000 0.437 109 A N -0.593 121.959 122.820 -0.447 0.000 1.933 109 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 109 A C 2.502 179.740 177.584 -0.577 0.000 1.175 109 A CA 1.631 53.382 52.037 -0.476 0.000 0.628 109 A CB -0.840 17.860 19.000 -0.501 0.000 0.814 109 A HN 0.370 nan 8.150 nan 0.000 0.444 110 A N 0.270 122.557 122.820 -0.889 0.000 1.865 110 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 110 A C 2.106 179.363 177.584 -0.545 0.000 1.191 110 A CA 1.639 53.056 52.037 -1.034 0.000 0.623 110 A CB -0.703 17.109 19.000 -1.980 0.000 0.826 110 A HN 0.505 nan 8.150 nan 0.000 0.444 111 I N -0.090 120.266 120.570 -0.357 0.000 2.163 111 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 111 I C 2.985 179.070 176.117 -0.054 0.000 1.085 111 I CA 1.175 62.438 61.300 -0.061 0.000 1.347 111 I CB -0.464 37.538 38.000 0.003 0.000 1.044 111 I HN 0.360 nan 8.210 nan 0.000 0.408 112 A N 0.223 122.960 122.820 -0.137 0.000 1.883 112 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 112 A C 2.507 180.012 177.584 -0.131 0.000 1.186 112 A CA 2.432 54.400 52.037 -0.115 0.000 0.624 112 A CB -0.936 17.966 19.000 -0.163 0.000 0.822 112 A HN 0.396 nan 8.150 nan 0.000 0.444 113 S N -0.626 114.955 115.700 -0.198 0.000 2.370 113 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 113 S C 1.851 176.390 174.600 -0.102 0.000 1.033 113 S CA 1.561 59.651 58.200 -0.182 0.000 1.011 113 S CB -0.474 62.575 63.200 -0.252 0.000 0.852 113 S HN 0.489 nan 8.310 nan 0.000 0.457 114 L N 2.156 123.343 121.223 -0.059 0.000 2.131 114 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 114 L C 2.561 179.423 176.870 -0.014 0.000 1.092 114 L CA 2.218 57.077 54.840 0.032 0.000 0.759 114 L CB -1.416 40.721 42.059 0.131 0.000 0.903 114 L HN 0.527 nan 8.230 nan 0.000 0.435 115 T N -3.260 111.272 114.554 -0.036 0.000 2.849 115 T HA -0.213 4.137 4.350 -0.001 0.000 0.270 115 T C 1.871 176.515 174.700 -0.094 0.000 1.066 115 T CA 1.633 63.681 62.100 -0.087 0.000 1.130 115 T CB -0.719 68.133 68.868 -0.026 0.000 0.864 115 T HN 0.430 nan 8.240 nan 0.000 0.481 116 L N 0.615 121.794 121.223 -0.073 0.000 2.313 116 L HA 0.189 4.528 4.340 -0.001 0.000 0.214 116 L C 1.478 178.318 176.870 -0.050 0.000 1.119 116 L CA 0.340 55.140 54.840 -0.066 0.000 0.809 116 L CB -0.422 41.589 42.059 -0.080 0.000 0.933 116 L HN 0.248 nan 8.230 nan 0.000 0.449 117 N N 0.819 119.496 118.700 -0.039 0.000 2.949 117 N HA 0.002 4.741 4.740 -0.001 0.000 0.243 117 N C 0.791 176.279 175.510 -0.036 0.000 1.113 117 N CA 0.105 53.147 53.050 -0.015 0.000 0.980 117 N CB 0.857 39.360 38.487 0.026 0.000 1.256 117 N HN 0.154 nan 8.380 nan 0.000 0.508 118 E N 1.551 121.726 120.200 -0.041 0.000 2.085 118 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 118 E C 1.130 177.737 176.600 0.011 0.000 0.994 118 E CA 1.158 57.522 56.400 -0.061 0.000 0.801 118 E CB 0.206 29.931 29.700 0.042 0.000 0.743 118 E HN 0.672 nan 8.360 nan 0.000 0.453 119 E N -0.111 120.121 120.200 0.053 0.000 2.110 119 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 119 E C 2.009 178.640 176.600 0.053 0.000 0.988 119 E CA 0.841 57.285 56.400 0.072 0.000 0.804 119 E CB 0.029 29.754 29.700 0.041 0.000 0.745 119 E HN 0.194 nan 8.360 nan 0.000 0.458 120 L N 0.522 121.774 121.223 0.049 0.000 2.270 120 L HA 0.000 4.340 4.340 -0.001 0.000 0.210 120 L C 2.089 179.028 176.870 0.114 0.000 1.104 120 L CA 0.730 55.631 54.840 0.102 0.000 0.804 120 L CB -0.230 41.925 42.059 0.160 0.000 0.937 120 L HN 0.213 nan 8.230 nan 0.000 0.450 121 L N -1.232 119.983 121.223 -0.013 0.000 2.046 121 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 121 L C 1.696 178.460 176.870 -0.178 0.000 1.077 121 L CA 1.892 56.642 54.840 -0.150 0.000 0.747 121 L CB -0.646 41.138 42.059 -0.460 0.000 0.896 121 L HN 0.279 nan 8.230 nan 0.000 0.432 122 Y N -0.484 119.805 120.300 -0.018 0.000 2.490 122 Y HA 0.129 4.678 4.550 -0.001 0.000 0.281 122 Y C 2.298 178.140 175.900 -0.096 0.000 1.174 122 Y CA 0.082 58.147 58.100 -0.059 0.000 1.295 122 Y CB -0.361 38.055 38.460 -0.074 0.000 1.062 122 Y HN 0.170 nan 8.280 nan 0.000 0.522 123 R N -1.078 119.420 120.500 -0.004 0.000 2.062 123 R HA -0.044 4.295 4.340 -0.001 0.000 0.226 123 R C 2.021 178.217 176.300 -0.173 0.000 1.125 123 R CA 1.339 57.314 56.100 -0.208 0.000 0.966 123 R CB -0.672 29.370 30.300 -0.429 0.000 0.861 123 R HN 0.165 nan 8.270 nan 0.000 0.433 124 V N 1.279 121.215 119.914 0.037 0.000 2.358 124 V HA -0.086 4.033 4.120 -0.001 0.000 0.246 124 V C 1.062 177.285 176.094 0.214 0.000 1.047 124 V CA 1.148 63.570 62.300 0.202 0.000 1.035 124 V CB 0.031 32.089 31.823 0.391 0.000 0.658 124 V HN 0.022 nan 8.190 nan 0.000 0.452 125 V N 2.431 122.477 119.914 0.219 0.000 2.257 125 V HA 0.315 4.435 4.120 -0.001 0.000 0.269 125 V C -2.495 173.700 176.094 0.168 0.000 1.040 125 V CA -1.886 60.612 62.300 0.330 0.000 0.813 125 V CB 0.661 32.679 31.823 0.326 0.000 1.065 125 V HN 0.325 nan 8.190 nan 0.000 0.457 126 P HA 0.157 nan 4.420 nan 0.000 0.264 126 P C 0.625 177.924 177.300 -0.001 0.000 1.193 126 P CA 0.226 63.215 63.100 -0.185 0.000 0.763 126 P CB 0.806 32.151 31.700 -0.592 0.000 0.810 127 R N 2.002 122.498 120.500 -0.007 0.000 2.140 127 R HA -0.012 4.327 4.340 -0.001 0.000 0.213 127 R C 0.667 176.978 176.300 0.020 0.000 1.059 127 R CA 0.567 56.678 56.100 0.019 0.000 1.000 127 R CB 0.096 30.265 30.300 -0.219 0.000 0.910 127 R HN 0.506 nan 8.270 nan 0.000 0.455 128 D N 1.783 122.155 120.400 -0.048 0.000 2.801 128 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 128 D C -0.883 175.362 176.300 -0.090 0.000 1.128 128 D CA 0.534 54.507 54.000 -0.045 0.000 1.003 128 D CB 0.094 40.869 40.800 -0.042 0.000 1.110 128 D HN 0.225 nan 8.370 nan 0.000 0.477 129 Q N 1.708 121.418 119.800 -0.149 0.000 2.289 129 Q HA 0.287 4.627 4.340 -0.001 0.000 0.270 129 Q C -0.862 174.968 176.000 -0.282 0.000 1.038 129 Q CA -0.863 54.714 55.803 -0.378 0.000 0.812 129 Q CB 2.678 30.923 28.738 -0.822 0.000 1.300 129 Q HN 0.355 nan 8.270 nan 0.000 0.427 130 D N 0.652 120.942 120.400 -0.184 0.000 2.768 130 D HA 0.186 4.825 4.640 -0.001 0.000 0.327 130 D C -0.743 175.510 176.300 -0.078 0.000 1.302 130 D CA -0.525 53.486 54.000 0.019 0.000 0.897 130 D CB 0.430 41.316 40.800 0.144 0.000 1.420 130 D HN 0.417 nan 8.370 nan 0.000 0.494 131 F N -0.025 120.042 119.950 0.196 0.000 2.641 131 F HA 0.242 4.769 4.527 0.000 0.000 0.302 131 F C 2.021 177.759 175.800 -0.103 0.000 1.098 131 F CA -0.079 57.897 58.000 -0.041 0.000 1.318 131 F CB 0.616 39.547 39.000 -0.115 0.000 1.035 131 F HN 0.067 nan 8.300 nan 0.000 0.551 132 Q N -0.641 119.256 119.800 0.162 0.000 2.579 132 Q HA 0.131 4.470 4.340 -0.001 0.000 0.198 132 Q C 0.347 176.418 176.000 0.119 0.000 0.769 132 Q CA 0.289 56.168 55.803 0.127 0.000 0.861 132 Q CB 0.171 28.975 28.738 0.109 0.000 1.227 132 Q HN 0.041 nan 8.270 nan 0.000 0.615 133 E N 2.772 123.022 120.200 0.084 0.000 2.290 133 E HA 0.072 4.421 4.350 -0.001 0.000 0.277 133 E C -0.188 176.426 176.600 0.024 0.000 1.035 133 E CA 0.084 56.512 56.400 0.046 0.000 0.873 133 E CB 0.266 29.980 29.700 0.023 0.000 1.029 133 E HN 0.216 nan 8.360 nan 0.000 0.419 134 N N 2.303 121.005 118.700 0.003 0.000 2.725 134 N HA -0.304 4.435 4.740 -0.001 0.000 0.249 134 N C -0.658 174.809 175.510 -0.072 0.000 1.103 134 N CA 0.590 53.603 53.050 -0.061 0.000 0.707 134 N CB -1.848 36.570 38.487 -0.115 0.000 1.043 134 N HN 0.466 nan 8.380 nan 0.000 0.553 135 Y N 0.610 120.853 120.300 -0.095 0.000 2.480 135 Y HA 0.387 4.937 4.550 -0.001 0.000 0.341 135 Y C 0.822 176.678 175.900 -0.074 0.000 1.031 135 Y CA 0.024 58.069 58.100 -0.092 0.000 1.295 135 Y CB 0.419 38.894 38.460 0.025 0.000 1.162 135 Y HN 0.200 nan 8.280 nan 0.000 0.523 136 A N 4.479 126.844 122.820 -0.759 0.000 2.605 136 A HA 0.455 4.774 4.320 -0.001 0.000 0.292 136 A C 1.221 178.445 177.584 -0.600 0.000 1.055 136 A CA -0.002 51.669 52.037 -0.610 0.000 0.969 136 A CB -0.826 17.942 19.000 -0.387 0.000 1.236 136 A HN 1.630 nan 8.150 nan 0.000 0.534 137 G N 0.042 108.222 108.800 -1.033 0.000 2.249 137 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.273 137 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.273 137 G C 0.042 175.028 174.900 0.143 0.000 1.036 137 G CA 0.830 45.781 45.100 -0.249 0.000 0.824 137 G HN 1.106 nan 8.290 nan 0.000 0.504 138 I N -0.935 119.570 120.570 -0.108 0.000 2.582 138 I HA 0.829 4.998 4.170 -0.001 0.000 0.292 138 I C -0.729 175.276 176.117 -0.187 0.000 1.066 138 I CA -1.568 59.765 61.300 0.055 0.000 1.053 138 I CB 1.266 39.102 38.000 -0.274 0.000 1.241 138 I HN -0.056 nan 8.210 nan 0.000 0.421 139 F N 5.183 125.330 119.950 0.328 0.000 2.603 139 F HA 0.590 5.117 4.527 -0.001 0.000 0.317 139 F C -0.426 175.379 175.800 0.008 0.000 1.066 139 F CA -0.605 57.463 58.000 0.114 0.000 0.941 139 F CB 1.673 40.715 39.000 0.071 0.000 1.291 139 F HN 0.448 nan 8.300 nan 0.000 0.472 140 H N -0.303 118.406 119.070 -0.602 0.000 2.851 140 H HA 0.682 5.238 4.556 -0.001 0.000 0.372 140 H C -2.089 172.699 175.328 -0.900 0.000 1.158 140 H CA -1.947 53.750 56.048 -0.584 0.000 1.159 140 H CB 1.472 30.807 29.762 -0.711 0.000 1.757 140 H HN 0.466 nan 8.280 nan 0.000 0.546 141 F N -0.033 119.709 119.950 -0.347 0.000 2.613 141 F HA 0.427 4.954 4.527 -0.001 0.000 0.314 141 F C -0.039 175.348 175.800 -0.688 0.000 1.075 141 F CA -0.805 56.877 58.000 -0.530 0.000 0.945 141 F CB 2.445 41.123 39.000 -0.537 0.000 1.310 141 F HN 0.403 nan 8.300 nan 0.000 0.467 142 Q N 1.635 121.205 119.800 -0.383 0.000 2.322 142 Q HA 0.538 4.877 4.340 -0.001 0.000 0.265 142 Q C -1.581 174.442 176.000 0.040 0.000 0.985 142 Q CA -0.622 55.056 55.803 -0.209 0.000 0.849 142 Q CB 2.159 30.836 28.738 -0.103 0.000 1.274 142 Q HN 0.394 nan 8.270 nan 0.000 0.449 143 F N 0.465 120.609 119.950 0.324 0.000 2.613 143 F HA 0.455 4.981 4.527 -0.001 0.000 0.342 143 F C -0.327 175.643 175.800 0.282 0.000 1.066 143 F CA -1.344 56.818 58.000 0.269 0.000 1.002 143 F CB 0.954 39.945 39.000 -0.016 0.000 1.319 143 F HN 0.486 nan 8.300 nan 0.000 0.495 144 W N 2.948 124.329 121.300 0.134 0.000 2.329 144 W HA 0.519 5.178 4.660 -0.001 0.000 0.312 144 W C -1.495 174.962 176.519 -0.102 0.000 1.054 144 W CA -0.399 56.844 57.345 -0.170 0.000 1.245 144 W CB 1.419 30.734 29.460 -0.242 0.000 1.255 144 W HN 0.540 nan 8.180 nan 0.000 0.436 145 Q N 4.975 124.420 119.800 -0.591 0.000 2.284 145 Q HA 0.158 4.498 4.340 -0.001 0.000 0.269 145 Q C -1.087 174.525 176.000 -0.648 0.000 1.026 145 Q CA -0.482 54.957 55.803 -0.607 0.000 0.831 145 Q CB 1.629 29.979 28.738 -0.647 0.000 1.322 145 Q HN 0.423 nan 8.270 nan 0.000 0.419 146 Y N 1.028 121.178 120.300 -0.251 0.000 3.234 146 Y HA -0.233 4.317 4.550 -0.001 0.000 0.207 146 Y C 0.834 176.547 175.900 -0.313 0.000 1.316 146 Y CA 1.365 59.346 58.100 -0.198 0.000 1.309 146 Y CB -2.276 36.109 38.460 -0.125 0.000 1.408 146 Y HN 1.007 nan 8.280 nan 0.000 0.544 147 G N -0.159 108.462 108.800 -0.299 0.000 2.249 147 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.273 147 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.273 147 G C 0.083 174.548 174.900 -0.725 0.000 1.036 147 G CA 0.984 45.919 45.100 -0.274 0.000 0.824 147 G HN 1.190 nan 8.290 nan 0.000 0.504 148 E N -2.587 116.652 120.200 -1.601 0.000 2.422 148 E HA 0.457 4.806 4.350 -0.001 0.000 0.280 148 E C -0.887 174.991 176.600 -1.203 0.000 1.091 148 E CA -1.553 54.123 56.400 -1.205 0.000 0.849 148 E CB 0.396 29.865 29.700 -0.385 0.000 1.353 148 E HN 0.180 nan 8.360 nan 0.000 0.449 149 W N 1.101 122.185 121.300 -0.360 0.000 2.272 149 W HA 0.485 5.144 4.660 -0.001 0.000 0.318 149 W C -0.493 175.975 176.519 -0.085 0.000 1.255 149 W CA -0.336 56.969 57.345 -0.066 0.000 1.200 149 W CB 1.446 30.957 29.460 0.085 0.000 1.170 149 W HN 0.249 nan 8.180 nan 0.000 0.549 150 V N 2.934 122.970 119.914 0.204 0.000 2.487 150 V HA 0.225 4.344 4.120 -0.001 0.000 0.298 150 V C -0.272 175.868 176.094 0.077 0.000 1.028 150 V CA -1.328 61.037 62.300 0.109 0.000 0.860 150 V CB 1.405 33.251 31.823 0.038 0.000 0.991 150 V HN 0.481 nan 8.190 nan 0.000 0.427 151 E N 3.024 123.262 120.200 0.063 0.000 2.174 151 E HA 0.575 4.924 4.350 -0.001 0.000 0.282 151 E C -1.401 175.218 176.600 0.031 0.000 0.992 151 E CA -0.379 56.018 56.400 -0.005 0.000 0.803 151 E CB 1.768 31.487 29.700 0.031 0.000 1.090 151 E HN 0.531 nan 8.360 nan 0.000 0.396 152 V N 4.883 124.755 119.914 -0.070 0.000 2.448 152 V HA 0.281 4.400 4.120 -0.001 0.000 0.295 152 V C -0.086 176.093 176.094 0.141 0.000 1.025 152 V CA -0.824 61.504 62.300 0.046 0.000 0.859 152 V CB 1.705 33.495 31.823 -0.056 0.000 0.988 152 V HN 0.466 nan 8.190 nan 0.000 0.431 153 V N 6.483 126.542 119.914 0.242 0.000 2.539 153 V HA 0.609 4.728 4.120 -0.001 0.000 0.292 153 V C -0.124 176.222 176.094 0.420 0.000 1.045 153 V CA -0.224 62.262 62.300 0.310 0.000 0.945 153 V CB 1.627 33.598 31.823 0.246 0.000 0.993 153 V HN 0.827 nan 8.190 nan 0.000 0.464 154 I N 1.476 122.359 120.570 0.521 0.000 2.969 154 I HA 0.772 4.942 4.170 -0.001 0.000 0.307 154 I C -0.926 175.622 176.117 0.718 0.000 1.149 154 I CA -1.026 60.628 61.300 0.590 0.000 1.008 154 I CB 2.372 40.702 38.000 0.550 0.000 1.232 154 I HN 0.640 nan 8.210 nan 0.000 0.435 155 D N 1.179 121.935 120.400 0.593 0.000 2.340 155 D HA 0.250 4.889 4.640 -0.001 0.000 0.251 155 D C -0.067 176.564 176.300 0.551 0.000 1.080 155 D CA -0.483 53.842 54.000 0.542 0.000 0.971 155 D CB 1.170 42.073 40.800 0.172 0.000 1.137 155 D HN 0.697 nan 8.370 nan 0.000 0.475 156 D N -0.218 120.527 120.400 0.574 0.000 2.336 156 D HA -0.008 4.631 4.640 -0.001 0.000 0.228 156 D C -0.123 176.443 176.300 0.444 0.000 1.120 156 D CA -0.430 53.903 54.000 0.555 0.000 0.839 156 D CB -0.259 40.968 40.800 0.713 0.000 0.932 156 D HN 0.256 nan 8.370 nan 0.000 0.509 157 R N 0.367 121.124 120.500 0.428 0.000 2.449 157 R HA 0.432 4.771 4.340 -0.001 0.000 0.296 157 R C -0.294 176.378 176.300 0.621 0.000 1.047 157 R CA 0.012 56.387 56.100 0.459 0.000 1.018 157 R CB 0.711 31.257 30.300 0.409 0.000 0.962 157 R HN 0.146 nan 8.270 nan 0.000 0.428 158 L N 5.395 126.862 121.223 0.406 0.000 2.386 158 L HA 0.447 4.787 4.340 -0.001 0.000 0.271 158 L C -2.311 174.414 176.870 -0.241 0.000 0.993 158 L CA -2.682 52.271 54.840 0.188 0.000 0.819 158 L CB 2.388 44.569 42.059 0.202 0.000 1.294 158 L HN 0.343 nan 8.230 nan 0.000 0.414 159 P HA 0.112 nan 4.420 nan 0.000 0.267 159 P C -0.755 176.173 177.300 -0.620 0.000 1.205 159 P CA -0.118 62.342 63.100 -1.066 0.000 0.765 159 P CB 0.745 31.653 31.700 -1.320 0.000 0.828 160 T N 0.258 114.531 114.554 -0.470 0.000 2.906 160 T HA 0.630 4.979 4.350 -0.001 0.000 0.295 160 T C -1.087 173.447 174.700 -0.278 0.000 1.061 160 T CA -0.977 60.935 62.100 -0.312 0.000 1.000 160 T CB 1.854 70.622 68.868 -0.168 0.000 1.103 160 T HN 0.293 nan 8.240 nan 0.000 0.486 161 K N 1.632 121.893 120.400 -0.232 0.000 2.507 161 K HA 0.370 4.690 4.320 -0.001 0.000 0.251 161 K C -0.583 175.939 176.600 -0.130 0.000 0.943 161 K CA -0.595 55.592 56.287 -0.167 0.000 0.794 161 K CB 0.691 33.089 32.500 -0.169 0.000 1.188 161 K HN 0.754 nan 8.250 nan 0.000 0.428 162 N N 2.672 121.316 118.700 -0.094 0.000 2.780 162 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 162 N C 0.411 175.878 175.510 -0.072 0.000 1.102 162 N CA 1.455 54.460 53.050 -0.074 0.000 0.697 162 N CB -1.331 37.111 38.487 -0.075 0.000 1.028 162 N HN 1.122 nan 8.380 nan 0.000 0.554 163 G N -1.388 107.371 108.800 -0.068 0.000 2.162 163 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 163 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 163 G C -0.248 174.614 174.900 -0.063 0.000 0.976 163 G CA 0.683 45.751 45.100 -0.052 0.000 0.655 163 G HN 0.459 nan 8.290 nan 0.000 0.533 164 Q N -0.480 119.260 119.800 -0.101 0.000 2.375 164 Q HA 0.558 4.897 4.340 -0.001 0.000 0.271 164 Q C 0.484 176.380 176.000 -0.173 0.000 1.074 164 Q CA -0.877 54.846 55.803 -0.132 0.000 0.808 164 Q CB 1.926 30.564 28.738 -0.166 0.000 1.327 164 Q HN 0.347 nan 8.270 nan 0.000 0.441 165 L N 2.718 123.845 121.223 -0.161 0.000 2.559 165 L HA -0.134 4.205 4.340 -0.001 0.000 0.274 165 L C 1.535 178.229 176.870 -0.293 0.000 1.205 165 L CA -0.208 54.519 54.840 -0.187 0.000 0.907 165 L CB 0.018 42.034 42.059 -0.073 0.000 1.153 165 L HN 0.510 nan 8.230 nan 0.000 0.490 166 L N 4.256 125.209 121.223 -0.450 0.000 2.056 166 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 166 L C 0.960 177.569 176.870 -0.435 0.000 1.078 166 L CA 1.852 56.322 54.840 -0.617 0.000 0.749 166 L CB -0.286 41.076 42.059 -1.161 0.000 0.901 166 L HN 0.380 nan 8.230 nan 0.000 0.433 167 F N -2.104 117.784 119.950 -0.103 0.000 2.906 167 F HA 0.332 4.858 4.527 -0.000 0.000 0.191 167 F C 0.333 176.197 175.800 0.106 0.000 1.351 167 F CA -1.265 56.720 58.000 -0.026 0.000 0.928 167 F CB -1.217 37.720 39.000 -0.104 0.000 2.092 167 F HN -0.385 nan 8.300 nan 0.000 0.523 168 L N 2.128 123.538 121.223 0.313 0.000 2.453 168 L HA 0.183 4.522 4.340 -0.001 0.000 0.272 168 L C -0.128 176.799 176.870 0.094 0.000 1.182 168 L CA 0.217 55.126 54.840 0.114 0.000 0.858 168 L CB -0.645 41.434 42.059 0.032 0.000 1.120 168 L HN 0.560 nan 8.230 nan 0.000 0.474 169 H N 1.492 120.503 119.070 -0.098 0.000 3.008 169 H HA 0.442 4.997 4.556 -0.001 0.000 0.354 169 H C -1.183 174.020 175.328 -0.209 0.000 1.252 169 H CA -0.898 55.048 56.048 -0.169 0.000 1.117 169 H CB 1.038 30.714 29.762 -0.143 0.000 1.857 169 H HN 0.519 nan 8.280 nan 0.000 0.547 170 S N -0.547 115.032 115.700 -0.203 0.000 2.646 170 S HA 0.046 4.515 4.470 -0.001 0.000 0.276 170 S C 1.302 175.855 174.600 -0.078 0.000 1.222 170 S CA 0.051 58.129 58.200 -0.204 0.000 1.014 170 S CB 1.213 64.284 63.200 -0.216 0.000 0.991 170 S HN 0.775 nan 8.310 nan 0.000 0.533 171 E N 2.324 122.485 120.200 -0.064 0.000 2.118 171 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 171 E C 0.691 177.283 176.600 -0.013 0.000 0.992 171 E CA 1.519 57.912 56.400 -0.012 0.000 0.804 171 E CB -0.116 29.580 29.700 -0.007 0.000 0.741 171 E HN 0.536 nan 8.360 nan 0.000 0.458 172 Q N 0.075 119.856 119.800 -0.033 0.000 2.389 172 Q HA 0.303 4.642 4.340 -0.001 0.000 0.244 172 Q C 0.900 176.837 176.000 -0.106 0.000 1.056 172 Q CA 0.478 56.257 55.803 -0.039 0.000 0.908 172 Q CB 0.767 29.501 28.738 -0.007 0.000 1.273 172 Q HN 0.271 nan 8.270 nan 0.000 0.471 173 G N 3.738 112.478 108.800 -0.100 0.000 2.479 173 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.220 173 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 173 G C 1.100 175.862 174.900 -0.229 0.000 1.115 173 G CA 0.517 45.519 45.100 -0.165 0.000 0.757 173 G HN 0.637 nan 8.290 nan 0.000 0.560 174 N N 0.190 118.823 118.700 -0.111 0.000 2.515 174 N HA 0.033 4.772 4.740 -0.001 0.000 0.191 174 N C 0.192 175.669 175.510 -0.055 0.000 1.182 174 N CA 0.066 53.109 53.050 -0.012 0.000 0.879 174 N CB 0.075 38.599 38.487 0.061 0.000 0.984 174 N HN 0.531 nan 8.380 nan 0.000 0.453 175 E N -0.803 119.201 120.200 -0.326 0.000 2.187 175 E HA 0.193 4.542 4.350 -0.001 0.000 0.268 175 E C -0.722 175.594 176.600 -0.472 0.000 0.896 175 E CA -0.356 55.949 56.400 -0.157 0.000 0.766 175 E CB 0.567 30.269 29.700 0.003 0.000 1.142 175 E HN 0.113 nan 8.360 nan 0.000 0.408 176 F N 3.350 123.382 119.950 0.136 0.000 2.798 176 F HA 0.127 4.653 4.527 -0.002 0.000 0.328 176 F C 1.372 177.218 175.800 0.077 0.000 1.098 176 F CA -0.838 57.234 58.000 0.121 0.000 1.172 176 F CB 0.216 39.375 39.000 0.264 0.000 1.072 176 F HN 0.625 nan 8.300 nan 0.000 0.555 177 W N 1.024 122.283 121.300 -0.068 0.000 2.338 177 W HA -0.194 4.465 4.660 -0.001 0.000 0.304 177 W C 1.783 178.289 176.519 -0.023 0.000 1.212 177 W CA 1.650 58.754 57.345 -0.401 0.000 1.264 177 W CB -1.495 27.367 29.460 -0.997 0.000 1.142 177 W HN 0.175 nan 8.180 nan 0.000 0.512 178 S N 1.383 116.401 115.700 -1.136 0.000 2.414 178 S HA 0.121 4.591 4.470 -0.001 0.000 0.227 178 S C 2.203 176.603 174.600 -0.334 0.000 1.022 178 S CA 1.099 58.693 58.200 -1.010 0.000 0.958 178 S CB -0.790 61.551 63.200 -1.432 0.000 0.797 178 S HN 0.313 nan 8.310 nan 0.000 0.493 179 A N 2.335 125.064 122.820 -0.152 0.000 1.877 179 A HA 0.123 4.442 4.320 -0.001 0.000 0.216 179 A C 2.294 179.989 177.584 0.184 0.000 1.186 179 A CA 1.460 53.553 52.037 0.092 0.000 0.620 179 A CB -0.879 18.256 19.000 0.225 0.000 0.822 179 A HN 0.530 nan 8.150 nan 0.000 0.443 180 L N -1.138 120.210 121.223 0.210 0.000 2.056 180 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 180 L C 2.518 179.356 176.870 -0.053 0.000 1.078 180 L CA 0.933 55.937 54.840 0.274 0.000 0.749 180 L CB -0.556 41.776 42.059 0.454 0.000 0.901 180 L HN 0.442 nan 8.230 nan 0.000 0.433 181 L N 0.378 121.365 121.223 -0.393 0.000 2.042 181 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 181 L C 2.482 179.233 176.870 -0.197 0.000 1.076 181 L CA 1.920 56.292 54.840 -0.781 0.000 0.749 181 L CB -0.659 41.228 42.059 -0.287 0.000 0.893 181 L HN 0.327 nan 8.230 nan 0.000 0.432 182 E N -0.559 119.644 120.200 0.006 0.000 2.077 182 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 182 E C 2.284 178.908 176.600 0.040 0.000 0.989 182 E CA 1.350 57.823 56.400 0.122 0.000 0.800 182 E CB -0.166 29.630 29.700 0.159 0.000 0.746 182 E HN 0.539 nan 8.360 nan 0.000 0.452 183 K N 0.133 120.593 120.400 0.099 0.000 2.063 183 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 183 K C 2.064 178.654 176.600 -0.017 0.000 1.048 183 K CA 1.182 57.502 56.287 0.054 0.000 0.928 183 K CB -0.205 32.540 32.500 0.407 0.000 0.713 183 K HN 0.171 nan 8.250 nan 0.000 0.442 184 A N 0.474 123.316 122.820 0.036 0.000 1.883 184 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 184 A C 1.955 179.560 177.584 0.035 0.000 1.186 184 A CA 1.558 53.650 52.037 0.092 0.000 0.624 184 A CB -0.952 18.119 19.000 0.118 0.000 0.822 184 A HN 0.419 nan 8.150 nan 0.000 0.444 185 Y N -0.118 120.118 120.300 -0.108 0.000 2.145 185 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 185 Y C 2.976 178.697 175.900 -0.298 0.000 1.145 185 Y CA 0.917 58.787 58.100 -0.383 0.000 1.148 185 Y CB -0.781 37.419 38.460 -0.433 0.000 0.981 185 Y HN 0.330 nan 8.280 nan 0.000 0.507 186 A N 0.181 122.885 122.820 -0.193 0.000 1.883 186 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 186 A C 2.261 179.612 177.584 -0.388 0.000 1.186 186 A CA 2.141 54.001 52.037 -0.295 0.000 0.624 186 A CB -0.804 17.786 19.000 -0.682 0.000 0.822 186 A HN 0.459 nan 8.150 nan 0.000 0.444 187 K N -0.934 119.017 120.400 -0.749 0.000 2.020 187 K HA -0.188 4.131 4.320 -0.001 0.000 0.212 187 K C 1.816 178.147 176.600 -0.449 0.000 1.050 187 K CA 1.876 57.495 56.287 -1.114 0.000 0.929 187 K CB -0.334 31.652 32.500 -0.858 0.000 0.714 187 K HN 0.328 nan 8.250 nan 0.000 0.443 188 L N 1.585 122.616 121.223 -0.320 0.000 2.291 188 L HA -0.043 4.296 4.340 -0.001 0.000 0.214 188 L C 1.140 177.917 176.870 -0.154 0.000 1.120 188 L CA 1.488 56.136 54.840 -0.321 0.000 0.799 188 L CB -0.223 41.660 42.059 -0.294 0.000 0.925 188 L HN 0.253 nan 8.230 nan 0.000 0.446 189 N N -0.114 118.521 118.700 -0.108 0.000 2.336 189 N HA 0.185 4.924 4.740 -0.001 0.000 0.189 189 N C 0.716 176.246 175.510 0.034 0.000 1.113 189 N CA 0.748 53.781 53.050 -0.029 0.000 0.858 189 N CB 0.458 38.929 38.487 -0.026 0.000 0.970 189 N HN 0.417 nan 8.380 nan 0.000 0.471 193 E N 1.953 122.313 120.200 0.266 0.000 2.118 193 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 193 E C 2.056 178.720 176.600 0.108 0.000 0.992 193 E CA 1.645 58.158 56.400 0.187 0.000 0.804 193 E CB -0.169 29.689 29.700 0.263 0.000 0.741 193 E HN 0.418 nan 8.360 nan 0.000 0.458 194 A N 0.286 123.171 122.820 0.109 0.000 2.125 194 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 194 A C 2.113 179.712 177.584 0.025 0.000 1.156 194 A CA 1.045 53.119 52.037 0.062 0.000 0.671 194 A CB -0.604 18.437 19.000 0.068 0.000 0.794 194 A HN 0.365 nan 8.150 nan 0.000 0.459 195 L N -0.922 120.315 121.223 0.025 0.000 2.291 195 L HA 0.002 4.341 4.340 -0.001 0.000 0.214 195 L C 1.557 178.430 176.870 0.005 0.000 1.120 195 L CA 0.310 55.148 54.840 -0.002 0.000 0.799 195 L CB -0.558 41.495 42.059 -0.010 0.000 0.925 195 L HN 0.417 nan 8.230 nan 0.000 0.446 196 A N -0.472 122.357 122.820 0.016 0.000 2.327 196 A HA 0.507 4.826 4.320 -0.001 0.000 0.283 196 A C 1.172 178.763 177.584 0.012 0.000 1.127 196 A CA 0.439 52.489 52.037 0.021 0.000 0.810 196 A CB 0.633 19.647 19.000 0.023 0.000 1.066 196 A HN 0.423 nan 8.150 nan 0.000 0.492 197 G N 0.991 109.803 108.800 0.019 0.000 2.254 197 G HA2 0.015 3.974 3.960 -0.001 0.000 0.225 197 G HA3 0.015 3.974 3.960 -0.001 0.000 0.225 197 G C 0.830 175.715 174.900 -0.026 0.000 1.003 197 G CA 0.383 45.487 45.100 0.007 0.000 0.622 197 G HN 1.874 nan 8.290 nan 0.000 0.507 198 G N -0.457 108.306 108.800 -0.062 0.000 2.552 198 G HA2 0.623 4.583 3.960 -0.001 0.000 0.318 198 G HA3 0.623 4.583 3.960 -0.001 0.000 0.318 198 G C 0.890 175.628 174.900 -0.270 0.000 1.240 198 G CA 0.904 45.914 45.100 -0.150 0.000 1.002 198 G HN 1.348 nan 8.290 nan 0.000 0.493 199 S N -2.043 113.378 115.700 -0.465 0.000 2.568 199 S HA 0.445 4.914 4.470 -0.001 0.000 0.232 199 S C 0.491 174.106 174.600 -1.642 0.000 0.975 199 S CA 0.514 58.205 58.200 -0.847 0.000 0.949 199 S CB 0.102 63.051 63.200 -0.417 0.000 0.829 199 S HN 0.874 nan 8.310 nan 0.000 0.479 200 T N 0.410 114.145 114.554 -1.366 0.000 2.677 200 T HA 0.564 4.913 4.350 -0.001 0.000 0.305 200 T C -2.003 172.323 174.700 -0.623 0.000 1.569 200 T CA 0.037 61.249 62.100 -1.481 0.000 0.984 200 T CB 1.053 69.481 68.868 -0.733 0.000 1.629 200 T HN 0.878 nan 8.240 nan 0.000 0.494 201 V N -0.445 119.293 119.914 -0.295 0.000 3.147 201 V HA 0.782 4.901 4.120 -0.001 0.000 0.306 201 V C -0.676 175.405 176.094 -0.021 0.000 1.209 201 V CA -1.137 61.100 62.300 -0.105 0.000 1.023 201 V CB 1.899 33.685 31.823 -0.061 0.000 1.059 201 V HN 0.846 nan 8.190 nan 0.000 0.435 202 E N 1.494 121.676 120.200 -0.029 0.000 2.529 202 E HA 0.350 4.699 4.350 -0.001 0.000 0.259 202 E C 1.233 177.831 176.600 -0.004 0.000 0.966 202 E CA 1.518 57.898 56.400 -0.034 0.000 0.937 202 E CB 0.497 30.156 29.700 -0.067 0.000 0.923 202 E HN 1.713 nan 8.360 nan 0.000 0.468 203 G N 2.389 111.199 108.800 0.016 0.000 2.194 203 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.236 203 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.236 203 G C 0.428 175.413 174.900 0.142 0.000 0.987 203 G CA 0.034 45.185 45.100 0.085 0.000 0.635 203 G HN 0.456 nan 8.290 nan 0.000 0.520 204 F N 1.347 121.376 119.950 0.132 0.000 2.798 204 F HA 0.374 4.900 4.527 -0.001 0.000 0.328 204 F C 0.914 176.825 175.800 0.185 0.000 1.098 204 F CA -0.613 57.460 58.000 0.122 0.000 1.172 204 F CB 0.778 39.810 39.000 0.053 0.000 1.072 204 F HN 0.167 nan 8.300 nan 0.000 0.555 205 E N 1.241 121.639 120.200 0.330 0.000 2.299 205 E HA 0.091 4.440 4.350 -0.001 0.000 0.272 205 E C -0.378 176.422 176.600 0.333 0.000 1.043 205 E CA 0.193 56.734 56.400 0.236 0.000 0.895 205 E CB 0.139 29.913 29.700 0.123 0.000 1.011 205 E HN 0.077 nan 8.360 nan 0.000 0.432 206 D N 2.141 122.696 120.400 0.257 0.000 2.689 206 D HA -0.249 4.390 4.640 -0.001 0.000 0.237 206 D C -0.552 175.804 176.300 0.094 0.000 1.148 206 D CA 0.647 54.768 54.000 0.201 0.000 0.656 206 D CB -1.353 39.577 40.800 0.216 0.000 1.050 206 D HN 0.322 nan 8.370 nan 0.000 0.426 207 F N 1.576 121.484 119.950 -0.069 0.000 2.593 207 F HA 0.071 4.598 4.527 -0.001 0.000 0.393 207 F C 1.736 177.022 175.800 -0.856 0.000 1.037 207 F CA 0.981 58.760 58.000 -0.368 0.000 1.195 207 F CB 0.043 39.094 39.000 0.085 0.000 1.034 207 F HN 0.350 nan 8.300 nan 0.000 0.552 208 T N 1.728 114.807 114.554 -2.459 0.000 6.387 208 T HA -0.232 4.117 4.350 -0.001 0.000 0.290 208 T C 0.979 174.803 174.700 -1.460 0.000 1.901 208 T CA 1.261 61.891 62.100 -2.451 0.000 3.035 208 T CB -2.520 65.558 68.868 -1.316 0.000 1.917 208 T HN 2.541 nan 8.240 nan 0.000 1.121 209 G N -0.376 107.865 108.800 -0.932 0.000 2.212 209 G HA2 0.294 4.253 3.960 -0.001 0.000 0.255 209 G HA3 0.294 4.253 3.960 -0.001 0.000 0.255 209 G C 0.524 175.325 174.900 -0.164 0.000 1.062 209 G CA 0.303 45.294 45.100 -0.182 0.000 0.815 209 G HN 1.970 nan 8.290 nan 0.000 0.497 210 G N -1.154 107.530 108.800 -0.193 0.000 2.521 210 G HA2 0.706 4.665 3.960 -0.001 0.000 0.323 210 G HA3 0.706 4.665 3.960 -0.001 0.000 0.323 210 G C 0.034 174.914 174.900 -0.034 0.000 1.211 210 G CA -1.209 43.826 45.100 -0.108 0.000 0.979 210 G HN 0.639 nan 8.290 nan 0.000 0.490 211 I N 1.163 121.716 120.570 -0.027 0.000 2.304 211 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 211 I C 0.323 176.417 176.117 -0.038 0.000 1.018 211 I CA -0.309 60.983 61.300 -0.014 0.000 1.260 211 I CB 1.490 39.481 38.000 -0.015 0.000 1.390 211 I HN 0.187 nan 8.210 nan 0.000 0.475 212 S N 6.120 121.802 115.700 -0.030 0.000 2.498 212 S HA 0.151 4.621 4.470 -0.001 0.000 0.281 212 S C -0.056 174.401 174.600 -0.238 0.000 1.265 212 S CA -0.231 57.886 58.200 -0.140 0.000 1.071 212 S CB 0.142 63.336 63.200 -0.009 0.000 0.894 212 S HN 0.490 nan 8.310 nan 0.000 0.491 213 E N 1.771 121.711 120.200 -0.433 0.000 2.238 213 E HA 0.496 4.846 4.350 -0.001 0.000 0.267 213 E C -1.356 174.808 176.600 -0.727 0.000 0.887 213 E CA -0.513 55.635 56.400 -0.420 0.000 0.769 213 E CB 1.461 31.005 29.700 -0.260 0.000 1.187 213 E HN 0.419 nan 8.360 nan 0.000 0.416 214 F N 1.469 121.229 119.950 -0.318 0.000 2.540 214 F HA 0.407 4.933 4.527 -0.001 0.000 0.317 214 F C -0.857 174.705 175.800 -0.397 0.000 1.104 214 F CA -0.748 57.125 58.000 -0.212 0.000 0.913 214 F CB 1.160 40.100 39.000 -0.099 0.000 1.170 214 F HN 0.362 nan 8.300 nan 0.000 0.450 215 Y N 1.092 121.492 120.300 0.167 0.000 2.328 215 Y HA 0.245 4.794 4.550 -0.001 0.000 0.336 215 Y C -0.146 175.808 175.900 0.090 0.000 0.960 215 Y CA -1.243 56.918 58.100 0.101 0.000 1.134 215 Y CB 1.200 39.699 38.460 0.063 0.000 1.166 215 Y HN 0.443 nan 8.280 nan 0.000 0.464 216 D N 4.074 124.581 120.400 0.178 0.000 2.342 216 D HA 0.044 4.683 4.640 -0.001 0.000 0.260 216 D C 0.677 177.038 176.300 0.103 0.000 1.278 216 D CA 0.481 54.546 54.000 0.110 0.000 0.910 216 D CB 0.834 41.675 40.800 0.070 0.000 1.079 216 D HN 0.696 nan 8.370 nan 0.000 0.496 217 L N 3.470 124.731 121.223 0.064 0.000 2.465 217 L HA -0.082 4.258 4.340 -0.001 0.000 0.224 217 L C 2.135 179.005 176.870 0.001 0.000 1.145 217 L CA 0.522 55.366 54.840 0.008 0.000 0.834 217 L CB -0.105 41.886 42.059 -0.114 0.000 0.944 217 L HN 0.215 nan 8.230 nan 0.000 0.451 218 K N 0.741 121.150 120.400 0.017 0.000 2.305 218 K HA 0.040 4.359 4.320 -0.001 0.000 0.199 218 K C 0.508 177.124 176.600 0.027 0.000 1.047 218 K CA 0.820 57.117 56.287 0.017 0.000 0.976 218 K CB 0.159 32.671 32.500 0.021 0.000 0.765 218 K HN 0.288 nan 8.250 nan 0.000 0.474 219 K N 1.711 122.136 120.400 0.041 0.000 2.877 219 K HA 0.231 4.551 4.320 -0.001 0.000 0.176 219 K C -2.521 174.119 176.600 0.067 0.000 1.075 219 K CA -1.253 55.061 56.287 0.046 0.000 0.939 219 K CB 1.338 33.864 32.500 0.043 0.000 1.237 219 K HN -0.028 nan 8.250 nan 0.000 0.607 220 P HA 0.276 nan 4.420 nan 0.000 0.278 220 P C -2.444 174.903 177.300 0.079 0.000 1.258 220 P CA -1.299 61.852 63.100 0.085 0.000 0.811 220 P CB -0.097 31.642 31.700 0.064 0.000 1.063 221 P HA 0.156 nan 4.420 nan 0.000 0.274 221 P C 0.470 177.794 177.300 0.040 0.000 1.237 221 P CA -0.317 62.824 63.100 0.068 0.000 0.793 221 P CB 0.528 32.277 31.700 0.082 0.000 0.977 222 A N 2.552 125.393 122.820 0.035 0.000 1.972 222 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 222 A C 1.345 178.944 177.584 0.025 0.000 1.169 222 A CA 1.531 53.584 52.037 0.026 0.000 0.635 222 A CB -1.052 17.961 19.000 0.021 0.000 0.810 222 A HN 0.755 nan 8.150 nan 0.000 0.446 223 N N 0.292 119.006 118.700 0.023 0.000 2.455 223 N HA 0.114 4.853 4.740 -0.001 0.000 0.258 223 N C 0.700 176.209 175.510 -0.002 0.000 1.158 223 N CA -0.125 52.939 53.050 0.023 0.000 0.893 223 N CB 0.030 38.529 38.487 0.019 0.000 1.173 223 N HN 0.261 nan 8.380 nan 0.000 0.503 224 L N 0.212 121.432 121.223 -0.006 0.000 2.042 224 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 224 L C 2.080 178.913 176.870 -0.061 0.000 1.076 224 L CA 1.574 56.373 54.840 -0.069 0.000 0.749 224 L CB -0.770 41.275 42.059 -0.024 0.000 0.893 224 L HN 0.290 nan 8.230 nan 0.000 0.432 225 Y N -0.045 120.202 120.300 -0.088 0.000 2.145 225 Y HA -0.337 4.212 4.550 -0.001 0.000 0.286 225 Y C 2.573 178.417 175.900 -0.093 0.000 1.145 225 Y CA 2.161 60.206 58.100 -0.092 0.000 1.148 225 Y CB -0.149 38.270 38.460 -0.068 0.000 0.981 225 Y HN 0.319 nan 8.280 nan 0.000 0.507 226 Q N 0.187 120.028 119.800 0.069 0.000 2.084 226 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 226 Q C 2.247 178.184 176.000 -0.104 0.000 0.978 226 Q CA 2.225 58.026 55.803 -0.003 0.000 0.844 226 Q CB -0.330 28.436 28.738 0.046 0.000 0.898 226 Q HN 0.578 nan 8.270 nan 0.000 0.426 227 I N -0.057 120.439 120.570 -0.123 0.000 2.226 227 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 227 I C 1.918 177.907 176.117 -0.213 0.000 1.100 227 I CA 1.147 62.350 61.300 -0.161 0.000 1.374 227 I CB -0.259 37.594 38.000 -0.244 0.000 1.057 227 I HN 0.199 nan 8.210 nan 0.000 0.413 228 I N 0.054 120.456 120.570 -0.280 0.000 2.202 228 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 228 I C 2.791 178.726 176.117 -0.303 0.000 1.091 228 I CA 1.240 62.353 61.300 -0.311 0.000 1.368 228 I CB -0.471 37.300 38.000 -0.381 0.000 1.058 228 I HN 0.172 nan 8.210 nan 0.000 0.410 229 R N 1.525 121.808 120.500 -0.362 0.000 2.073 229 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 229 R C 2.309 178.508 176.300 -0.168 0.000 1.134 229 R CA 1.581 57.504 56.100 -0.295 0.000 0.952 229 R CB -0.072 30.051 30.300 -0.296 0.000 0.850 229 R HN 0.282 nan 8.270 nan 0.000 0.433 230 K N -0.160 120.160 120.400 -0.133 0.000 2.063 230 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 230 K C 2.097 178.646 176.600 -0.085 0.000 1.048 230 K CA 1.521 57.757 56.287 -0.085 0.000 0.928 230 K CB -0.179 32.284 32.500 -0.062 0.000 0.713 230 K HN 0.234 nan 8.250 nan 0.000 0.442 231 A N 1.718 124.475 122.820 -0.106 0.000 1.877 231 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 231 A C 1.396 178.921 177.584 -0.098 0.000 1.186 231 A CA 0.859 52.840 52.037 -0.094 0.000 0.620 231 A CB -0.628 18.308 19.000 -0.106 0.000 0.822 231 A HN 0.131 nan 8.150 nan 0.000 0.443 235 G N 0.399 109.179 108.800 -0.033 0.000 2.168 235 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.257 235 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.257 235 G C 0.430 175.323 174.900 -0.011 0.000 0.997 235 G CA 0.796 45.883 45.100 -0.021 0.000 0.708 235 G HN 1.197 nan 8.290 nan 0.000 0.520 236 S N -0.691 114.992 115.700 -0.029 0.000 2.580 236 S HA 0.514 4.983 4.470 -0.001 0.000 0.266 236 S C 0.724 175.299 174.600 -0.042 0.000 1.354 236 S CA -0.053 58.132 58.200 -0.026 0.000 1.008 236 S CB 0.703 63.875 63.200 -0.046 0.000 0.898 236 S HN 0.462 nan 8.310 nan 0.000 0.555 237 L N 2.352 123.550 121.223 -0.041 0.000 2.287 237 L HA 0.499 4.838 4.340 -0.001 0.000 0.287 237 L C -1.275 175.505 176.870 -0.150 0.000 1.022 237 L CA -0.685 54.092 54.840 -0.105 0.000 0.814 237 L CB 0.565 42.554 42.059 -0.117 0.000 1.217 237 L HN 0.311 nan 8.230 nan 0.000 0.420 238 L N 2.930 124.042 121.223 -0.186 0.000 2.365 238 L HA 0.909 5.249 4.340 -0.001 0.000 0.273 238 L C 0.390 177.129 176.870 -0.219 0.000 1.000 238 L CA -0.041 54.689 54.840 -0.183 0.000 0.819 238 L CB 1.919 43.863 42.059 -0.191 0.000 1.284 238 L HN 0.633 nan 8.230 nan 0.000 0.418 239 G N 0.289 108.984 108.800 -0.174 0.000 2.766 239 G HA2 0.767 4.727 3.960 -0.001 0.000 0.288 239 G HA3 0.767 4.727 3.960 -0.001 0.000 0.288 239 G C -1.453 173.415 174.900 -0.053 0.000 1.408 239 G CA -0.430 44.572 45.100 -0.164 0.000 0.852 239 G HN 0.903 nan 8.290 nan 0.000 0.487 240 C N -0.997 118.289 119.300 -0.023 0.000 3.285 240 C HA 0.968 5.427 4.460 -0.001 0.000 0.325 240 C C -0.176 174.936 174.990 0.204 0.000 1.304 240 C CA -0.506 58.539 59.018 0.044 0.000 1.319 240 C CB 1.108 28.762 27.740 -0.143 0.000 1.640 240 C HN 1.565 nan 8.230 nan 0.000 0.477 241 S N 0.106 116.009 115.700 0.338 0.000 2.638 241 S HA 0.830 5.299 4.470 -0.001 0.000 0.274 241 S C -1.309 173.506 174.600 0.358 0.000 1.157 241 S CA -0.741 57.712 58.200 0.422 0.000 0.826 241 S CB 1.054 64.391 63.200 0.228 0.000 1.139 241 S HN 0.872 nan 8.310 nan 0.000 0.474 242 I N 1.942 122.594 120.570 0.138 0.000 2.328 242 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 242 I C -0.687 175.403 176.117 -0.044 0.000 1.012 242 I CA -0.558 60.700 61.300 -0.070 0.000 1.195 242 I CB 0.959 38.803 38.000 -0.260 0.000 1.350 242 I HN 0.542 nan 8.210 nan 0.000 0.464 243 D N 5.262 125.615 120.400 -0.078 0.000 2.400 243 D HA 0.269 4.908 4.640 -0.001 0.000 0.238 243 D C 0.034 176.165 176.300 -0.282 0.000 1.157 243 D CA 0.172 54.066 54.000 -0.177 0.000 0.889 243 D CB 1.365 42.026 40.800 -0.232 0.000 1.199 243 D HN 0.296 nan 8.370 nan 0.000 0.436 244 V N -0.325 119.374 119.914 -0.358 0.000 3.158 244 V HA 0.517 4.636 4.120 -0.001 0.000 0.315 244 V C -0.621 175.093 176.094 -0.634 0.000 1.148 244 V CA -0.582 61.511 62.300 -0.345 0.000 1.042 244 V CB 1.551 33.313 31.823 -0.101 0.000 1.101 244 V HN 0.529 nan 8.190 nan 0.000 0.448 245 Y N 0.676 120.974 120.300 -0.003 0.000 2.706 245 Y HA 0.711 5.260 4.550 -0.001 0.000 0.255 245 Y C 0.737 176.636 175.900 -0.001 0.000 1.163 245 Y CA 0.312 58.409 58.100 -0.004 0.000 1.174 245 Y CB 0.810 39.266 38.460 -0.006 0.000 1.200 245 Y HN 0.854 nan 8.280 nan 0.000 0.544 246 S N -0.314 115.429 115.700 0.072 0.000 2.570 246 S HA 0.597 5.066 4.470 -0.001 0.000 0.286 246 S C 0.508 175.121 174.600 0.023 0.000 1.143 246 S CA -0.045 58.187 58.200 0.053 0.000 0.921 246 S CB 0.788 64.028 63.200 0.067 0.000 1.108 246 S HN 0.229 nan 8.310 nan 0.000 0.456 247 A N 3.998 126.827 122.820 0.015 0.000 1.940 247 A HA 0.196 4.516 4.320 -0.001 0.000 0.219 247 A C 2.247 179.842 177.584 0.018 0.000 1.176 247 A CA 2.051 54.094 52.037 0.010 0.000 0.631 247 A CB -1.205 17.800 19.000 0.008 0.000 0.814 247 A HN 1.614 nan 8.150 nan 0.000 0.446 248 A N -0.679 122.155 122.820 0.022 0.000 2.067 248 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 248 A C 1.737 179.340 177.584 0.031 0.000 1.158 248 A CA 1.506 53.557 52.037 0.025 0.000 0.661 248 A CB -0.265 18.748 19.000 0.023 0.000 0.801 248 A HN 0.396 nan 8.150 nan 0.000 0.452 249 E N 0.197 120.417 120.200 0.034 0.000 2.481 249 E HA 0.179 4.528 4.350 -0.001 0.000 0.195 249 E C 0.910 177.531 176.600 0.036 0.000 1.047 249 E CA 0.564 56.987 56.400 0.039 0.000 0.867 249 E CB -0.565 29.165 29.700 0.050 0.000 0.858 249 E HN 0.554 nan 8.360 nan 0.000 0.513 250 A N 1.144 123.983 122.820 0.032 0.000 2.511 250 A HA 0.012 4.332 4.320 -0.001 0.000 0.242 250 A C 0.636 178.258 177.584 0.063 0.000 1.069 250 A CA 0.339 52.400 52.037 0.041 0.000 0.763 250 A CB -0.075 18.946 19.000 0.036 0.000 1.001 250 A HN 0.309 nan 8.150 nan 0.000 0.498 251 E N -0.999 119.250 120.200 0.081 0.000 3.799 251 E HA -0.278 4.071 4.350 -0.001 0.000 0.320 251 E C 0.617 177.274 176.600 0.096 0.000 0.760 251 E CA 0.661 57.123 56.400 0.102 0.000 1.153 251 E CB -1.771 28.020 29.700 0.152 0.000 1.589 251 E HN 1.235 nan 8.360 nan 0.000 0.448 252 A N 0.693 123.554 122.820 0.069 0.000 2.466 252 A HA 0.430 4.750 4.320 -0.001 0.000 0.238 252 A C 0.253 177.871 177.584 0.057 0.000 1.074 252 A CA 0.306 52.382 52.037 0.064 0.000 0.774 252 A CB 0.263 19.292 19.000 0.049 0.000 1.015 252 A HN 0.239 nan 8.150 nan 0.000 0.498 253 I N 1.455 122.065 120.570 0.066 0.000 2.377 253 I HA 0.283 4.452 4.170 -0.001 0.000 0.293 253 I C 1.116 177.260 176.117 0.045 0.000 0.987 253 I CA -0.362 60.975 61.300 0.062 0.000 1.185 253 I CB 1.941 40.000 38.000 0.098 0.000 1.341 253 I HN 0.858 nan 8.210 nan 0.000 0.455 254 T N 1.080 115.657 114.554 0.038 0.000 2.726 254 T HA 0.042 4.391 4.350 -0.001 0.000 0.294 254 T C 1.357 176.071 174.700 0.024 0.000 1.013 254 T CA -0.068 62.051 62.100 0.031 0.000 0.996 254 T CB 0.991 69.880 68.868 0.035 0.000 1.016 254 T HN 0.710 nan 8.240 nan 0.000 0.529 255 S N -0.033 115.674 115.700 0.012 0.000 2.474 255 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 255 S C 1.421 175.993 174.600 -0.047 0.000 0.997 255 S CA 0.487 58.679 58.200 -0.012 0.000 0.949 255 S CB -0.531 62.659 63.200 -0.016 0.000 0.766 255 S HN 0.789 nan 8.310 nan 0.000 0.517 256 Q N 0.389 120.166 119.800 -0.038 0.000 2.188 256 Q HA 0.258 4.597 4.340 -0.001 0.000 0.212 256 Q C -0.534 175.435 176.000 -0.053 0.000 0.846 256 Q CA -0.330 55.385 55.803 -0.146 0.000 0.989 256 Q CB 0.288 28.860 28.738 -0.277 0.000 1.114 256 Q HN 0.311 nan 8.270 nan 0.000 0.488 257 K N 0.013 120.422 120.400 0.015 0.000 3.251 257 K HA -0.160 4.159 4.320 -0.001 0.000 0.282 257 K C -0.457 176.210 176.600 0.112 0.000 1.201 257 K CA 0.527 56.843 56.287 0.048 0.000 0.827 257 K CB -2.321 30.184 32.500 0.008 0.000 1.286 257 K HN 0.341 nan 8.250 nan 0.000 0.503 258 L N 0.704 122.011 121.223 0.140 0.000 2.375 258 L HA 0.350 4.689 4.340 -0.001 0.000 0.271 258 L C 0.848 177.777 176.870 0.098 0.000 1.107 258 L CA -1.048 53.881 54.840 0.148 0.000 0.806 258 L CB 1.246 43.305 42.059 0.000 0.000 1.146 258 L HN -0.213 nan 8.230 nan 0.000 0.447 259 V N 2.539 122.546 119.914 0.155 0.000 2.439 259 V HA 0.287 4.406 4.120 -0.001 0.000 0.282 259 V C 0.200 176.354 176.094 0.100 0.000 1.039 259 V CA -0.886 61.402 62.300 -0.020 0.000 0.913 259 V CB 1.235 32.728 31.823 -0.550 0.000 0.983 259 V HN 0.667 nan 8.190 nan 0.000 0.460 260 K N 1.776 122.202 120.400 0.044 0.000 2.087 260 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 260 K C 0.715 177.371 176.600 0.093 0.000 0.988 260 K CA -0.284 56.031 56.287 0.047 0.000 0.915 260 K CB 1.059 33.565 32.500 0.010 0.000 1.043 260 K HN 0.686 nan 8.250 nan 0.000 0.457 261 S N 1.341 117.089 115.700 0.081 0.000 3.559 261 S HA -0.236 4.233 4.470 -0.001 0.000 0.369 261 S C -1.107 173.591 174.600 0.164 0.000 0.987 261 S CA 0.922 59.174 58.200 0.087 0.000 1.187 261 S CB -1.324 61.900 63.200 0.040 0.000 0.914 261 S HN 0.700 nan 8.310 nan 0.000 0.480 262 H N -0.324 118.790 119.070 0.074 0.000 3.017 262 H HA 0.606 5.162 4.556 -0.001 0.000 0.340 262 H C -0.265 175.107 175.328 0.073 0.000 1.014 262 H CA 0.373 56.428 56.048 0.012 0.000 1.341 262 H CB 1.153 30.843 29.762 -0.120 0.000 1.739 262 H HN 0.385 nan 8.280 nan 0.000 0.506 263 A N 5.122 127.723 122.820 -0.365 0.000 2.451 263 A HA 0.327 4.646 4.320 -0.001 0.000 0.266 263 A C -1.029 176.244 177.584 -0.519 0.000 1.119 263 A CA 0.055 51.933 52.037 -0.265 0.000 0.786 263 A CB -0.563 18.334 19.000 -0.172 0.000 1.061 263 A HN 0.668 nan 8.150 nan 0.000 0.503 264 Y N 1.258 121.392 120.300 -0.276 0.000 2.419 264 Y HA 0.401 4.951 4.550 -0.001 0.000 0.328 264 Y C 0.986 176.697 175.900 -0.316 0.000 1.162 264 Y CA -0.108 57.831 58.100 -0.268 0.000 1.174 264 Y CB 1.900 40.259 38.460 -0.168 0.000 1.228 264 Y HN 0.602 nan 8.280 nan 0.000 0.473 265 S N 1.331 116.926 115.700 -0.176 0.000 2.499 265 S HA 0.354 4.823 4.470 -0.001 0.000 0.279 265 S C -0.734 173.695 174.600 -0.284 0.000 1.219 265 S CA -0.780 57.268 58.200 -0.254 0.000 1.062 265 S CB 0.710 63.750 63.200 -0.267 0.000 0.978 265 S HN 0.344 nan 8.310 nan 0.000 0.489 266 V N 4.051 123.778 119.914 -0.311 0.000 2.408 266 V HA 0.233 4.353 4.120 -0.001 0.000 0.267 266 V C 1.332 177.219 176.094 -0.346 0.000 1.047 266 V CA -0.127 61.943 62.300 -0.383 0.000 0.937 266 V CB 0.506 32.095 31.823 -0.389 0.000 0.999 266 V HN 1.109 nan 8.190 nan 0.000 0.472 267 T N 0.519 114.840 114.554 -0.388 0.000 3.044 267 T HA 0.538 4.887 4.350 -0.001 0.000 0.260 267 T C 0.559 175.066 174.700 -0.322 0.000 1.019 267 T CA 0.349 62.252 62.100 -0.329 0.000 0.921 267 T CB 0.492 69.166 68.868 -0.323 0.000 1.053 267 T HN 1.070 nan 8.240 nan 0.000 0.533 268 G N 0.624 109.201 108.800 -0.371 0.000 2.368 268 G HA2 0.500 4.460 3.960 -0.001 0.000 0.293 268 G HA3 0.500 4.460 3.960 -0.001 0.000 0.293 268 G C -1.725 173.047 174.900 -0.213 0.000 1.467 268 G CA -0.151 44.785 45.100 -0.274 0.000 0.804 268 G HN 1.004 nan 8.290 nan 0.000 0.535 269 V N -2.937 116.958 119.914 -0.033 0.000 2.971 269 V HA 0.976 5.095 4.120 -0.001 0.000 0.309 269 V C -1.155 175.092 176.094 0.255 0.000 1.130 269 V CA -1.090 61.254 62.300 0.074 0.000 0.964 269 V CB 2.054 33.631 31.823 -0.410 0.000 1.029 269 V HN 0.873 nan 8.190 nan 0.000 0.427 270 E N 1.216 121.604 120.200 0.313 0.000 2.413 270 E HA 0.522 4.871 4.350 -0.001 0.000 0.277 270 E C -1.528 175.092 176.600 0.034 0.000 0.958 270 E CA -0.578 55.896 56.400 0.123 0.000 0.779 270 E CB 3.202 32.817 29.700 -0.142 0.000 1.278 270 E HN 0.942 nan 8.360 nan 0.000 0.456 271 E N 1.275 121.446 120.200 -0.048 0.000 2.145 271 E HA 0.415 4.764 4.350 -0.001 0.000 0.270 271 E C -0.685 175.816 176.600 -0.165 0.000 0.906 271 E CA -0.686 55.605 56.400 -0.181 0.000 0.761 271 E CB 1.557 31.134 29.700 -0.206 0.000 1.116 271 E HN 0.325 nan 8.360 nan 0.000 0.408 272 V N 1.310 121.092 119.914 -0.219 0.000 2.994 272 V HA 0.586 4.705 4.120 -0.001 0.000 0.318 272 V C -0.599 175.460 176.094 -0.060 0.000 1.085 272 V CA -0.972 61.243 62.300 -0.141 0.000 0.998 272 V CB 1.892 33.599 31.823 -0.193 0.000 1.063 272 V HN 0.609 nan 8.190 nan 0.000 0.447 273 N N 2.188 120.895 118.700 0.012 0.000 2.426 273 N HA 0.628 5.368 4.740 -0.001 0.000 0.257 273 N C -1.495 174.088 175.510 0.121 0.000 1.002 273 N CA -0.213 52.858 53.050 0.035 0.000 0.942 273 N CB 1.399 39.892 38.487 0.010 0.000 1.112 273 N HN 0.767 nan 8.380 nan 0.000 0.499 274 F N 2.087 121.961 119.950 -0.125 0.000 2.579 274 F HA 0.260 4.786 4.527 -0.001 0.000 0.325 274 F C -0.358 175.205 175.800 -0.396 0.000 1.162 274 F CA -0.468 57.477 58.000 -0.091 0.000 0.946 274 F CB 0.898 39.980 39.000 0.137 0.000 1.211 274 F HN 0.528 nan 8.300 nan 0.000 0.447 275 Q N 4.502 123.879 119.800 -0.705 0.000 2.478 275 Q HA -0.178 4.161 4.340 -0.001 0.000 0.286 275 Q C 0.971 176.659 176.000 -0.520 0.000 1.299 275 Q CA 1.029 56.403 55.803 -0.715 0.000 0.826 275 Q CB -1.676 26.490 28.738 -0.953 0.000 1.199 275 Q HN 1.623 nan 8.270 nan 0.000 0.451 276 G N -0.112 108.488 108.800 -0.333 0.000 2.162 276 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 276 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 276 G C -0.192 174.661 174.900 -0.077 0.000 0.976 276 G CA 0.953 45.958 45.100 -0.158 0.000 0.655 276 G HN 1.055 nan 8.290 nan 0.000 0.533 277 H N -2.657 116.397 119.070 -0.025 0.000 3.016 277 H HA 0.737 5.293 4.556 -0.001 0.000 0.362 277 H C -3.175 172.155 175.328 0.004 0.000 1.233 277 H CA -2.331 53.709 56.048 -0.013 0.000 1.124 277 H CB 0.377 30.131 29.762 -0.015 0.000 1.850 277 H HN 0.085 nan 8.280 nan 0.000 0.549 278 P HA 0.142 nan 4.420 nan 0.000 0.267 278 P C -0.626 176.772 177.300 0.163 0.000 1.200 278 P CA 0.182 63.329 63.100 0.078 0.000 0.772 278 P CB 0.546 32.238 31.700 -0.014 0.000 0.855 279 E N 1.835 122.046 120.200 0.019 0.000 2.283 279 E HA 0.258 4.607 4.350 -0.001 0.000 0.258 279 E C -1.301 175.152 176.600 -0.245 0.000 0.893 279 E CA -0.646 55.742 56.400 -0.020 0.000 0.798 279 E CB 0.690 30.416 29.700 0.043 0.000 1.242 279 E HN 0.094 nan 8.360 nan 0.000 0.414 280 K N 3.891 124.147 120.400 -0.239 0.000 2.258 280 K HA 0.436 4.756 4.320 -0.001 0.000 0.284 280 K C -0.442 176.048 176.600 -0.183 0.000 1.051 280 K CA -0.212 55.911 56.287 -0.273 0.000 0.923 280 K CB 0.789 33.110 32.500 -0.299 0.000 1.046 280 K HN 0.455 nan 8.250 nan 0.000 0.474 281 L N 4.290 125.442 121.223 -0.119 0.000 2.342 281 L HA 0.601 4.940 4.340 -0.001 0.000 0.271 281 L C -0.492 176.513 176.870 0.226 0.000 1.008 281 L CA -1.074 53.720 54.840 -0.077 0.000 0.818 281 L CB 1.546 43.384 42.059 -0.368 0.000 1.296 281 L HN 0.604 nan 8.230 nan 0.000 0.427 282 I N 2.206 122.900 120.570 0.206 0.000 2.545 282 I HA 0.439 4.608 4.170 -0.001 0.000 0.292 282 I C -0.750 175.269 176.117 -0.163 0.000 1.040 282 I CA -0.588 60.677 61.300 -0.060 0.000 1.068 282 I CB 2.187 39.890 38.000 -0.495 0.000 1.251 282 I HN 0.657 nan 8.210 nan 0.000 0.424 283 R N 6.599 126.765 120.500 -0.557 0.000 2.393 283 R HA 0.662 5.001 4.340 -0.001 0.000 0.310 283 R C -1.924 173.914 176.300 -0.769 0.000 0.968 283 R CA -0.549 54.962 56.100 -0.982 0.000 0.867 283 R CB 1.276 30.584 30.300 -1.653 0.000 1.124 283 R HN 0.532 nan 8.270 nan 0.000 0.450 284 L N 3.332 124.029 121.223 -0.878 0.000 2.370 284 L HA 0.556 4.896 4.340 -0.001 0.000 0.266 284 L C -0.581 175.832 176.870 -0.762 0.000 1.002 284 L CA -0.482 53.869 54.840 -0.815 0.000 0.818 284 L CB 1.868 43.367 42.059 -0.934 0.000 1.325 284 L HN 0.589 nan 8.230 nan 0.000 0.418 285 R N 2.279 122.552 120.500 -0.378 0.000 2.483 285 R HA 0.338 4.677 4.340 -0.001 0.000 0.303 285 R C -0.853 175.398 176.300 -0.082 0.000 0.987 285 R CA -0.699 55.267 56.100 -0.223 0.000 0.881 285 R CB 1.022 31.189 30.300 -0.221 0.000 1.177 285 R HN 0.664 nan 8.270 nan 0.000 0.451 286 N N 6.066 124.776 118.700 0.018 0.000 2.438 286 N HA 0.030 4.769 4.740 -0.001 0.000 0.267 286 N C -1.655 173.769 175.510 -0.144 0.000 1.222 286 N CA -1.664 51.243 53.050 -0.239 0.000 0.930 286 N CB 1.198 39.663 38.487 -0.036 0.000 1.083 286 N HN 0.432 nan 8.380 nan 0.000 0.476 287 P HA -0.096 nan 4.420 nan 0.000 0.229 287 P C 0.875 178.253 177.300 0.130 0.000 1.150 287 P CA 0.802 63.846 63.100 -0.093 0.000 0.765 287 P CB -0.006 31.588 31.700 -0.177 0.000 0.783 288 W N 0.753 122.045 121.300 -0.013 0.000 2.374 288 W HA 0.112 4.772 4.660 -0.000 0.000 0.288 288 W C 1.886 178.383 176.519 -0.037 0.000 1.218 288 W CA 1.532 58.868 57.345 -0.014 0.000 1.245 288 W CB -1.748 27.713 29.460 0.002 0.000 1.126 288 W HN 0.210 nan 8.180 nan 0.000 0.545 289 G N 0.972 109.882 108.800 0.183 0.000 2.143 289 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 289 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 289 G C 0.131 175.118 174.900 0.146 0.000 0.991 289 G CA 0.635 45.795 45.100 0.100 0.000 0.689 289 G HN 0.433 nan 8.290 nan 0.000 0.522 293 W N 3.933 124.729 121.300 -0.841 0.000 2.674 293 W HA -0.143 4.516 4.660 -0.001 0.000 0.326 293 W C 0.373 176.714 176.519 -0.297 0.000 1.006 293 W CA 1.874 58.835 57.345 -0.641 0.000 1.185 293 W CB 0.411 29.250 29.460 -1.035 0.000 1.107 293 W HN 0.628 nan 8.180 nan 0.000 0.550 294 S N 3.934 119.260 115.700 -0.623 0.000 2.593 294 S HA 0.305 4.774 4.470 -0.001 0.000 0.236 294 S C 0.525 174.660 174.600 -0.775 0.000 0.991 294 S CA 0.003 57.891 58.200 -0.520 0.000 0.963 294 S CB 0.519 63.541 63.200 -0.297 0.000 0.865 294 S HN 0.562 nan 8.310 nan 0.000 0.488 295 G N 1.381 109.192 108.800 -1.648 0.000 2.574 295 G HA2 0.633 4.592 3.960 -0.001 0.000 0.248 295 G HA3 0.633 4.592 3.960 -0.001 0.000 0.248 295 G C 0.115 174.762 174.900 -0.421 0.000 1.422 295 G CA -0.583 43.772 45.100 -1.242 0.000 1.051 295 G HN 0.686 nan 8.290 nan 0.000 0.560 296 A N -2.084 120.735 122.820 -0.001 0.000 2.546 296 A HA 0.373 4.692 4.320 -0.001 0.000 0.243 296 A C 0.134 177.901 177.584 0.305 0.000 1.063 296 A CA 0.818 52.859 52.037 0.007 0.000 0.757 296 A CB -0.945 18.090 19.000 0.058 0.000 0.991 296 A HN 1.257 nan 8.150 nan 0.000 0.503 297 W N 0.420 121.701 121.300 -0.031 0.000 2.829 297 W HA -0.267 4.392 4.660 -0.001 0.000 0.293 297 W C 1.036 177.888 176.519 0.554 0.000 1.133 297 W CA 0.678 57.975 57.345 -0.080 0.000 0.572 297 W CB -2.273 27.103 29.460 -0.140 0.000 2.175 297 W HN 1.097 nan 8.180 nan 0.000 1.311 298 S N 0.005 116.055 115.700 0.584 0.000 2.603 298 S HA 0.270 4.739 4.470 -0.001 0.000 0.268 298 S C 1.179 176.141 174.600 0.604 0.000 1.317 298 S CA 0.208 58.747 58.200 0.565 0.000 1.012 298 S CB 1.461 64.747 63.200 0.144 0.000 0.926 298 S HN 0.092 nan 8.310 nan 0.000 0.539 299 D N 1.162 121.841 120.400 0.464 0.000 2.347 299 D HA -0.178 4.461 4.640 -0.001 0.000 0.189 299 D C 0.744 177.160 176.300 0.194 0.000 1.020 299 D CA 2.216 56.385 54.000 0.280 0.000 0.875 299 D CB -0.269 40.647 40.800 0.193 0.000 0.928 299 D HN 0.750 nan 8.370 nan 0.000 0.454 300 D N -0.441 120.066 120.400 0.178 0.000 2.368 300 D HA 0.270 4.910 4.640 -0.001 0.000 0.218 300 D C 0.274 176.666 176.300 0.153 0.000 1.112 300 D CA -0.037 54.040 54.000 0.128 0.000 0.834 300 D CB -0.016 40.824 40.800 0.066 0.000 0.953 300 D HN 0.134 nan 8.370 nan 0.000 0.505 301 A N 2.365 125.327 122.820 0.237 0.000 2.425 301 A HA 0.276 4.595 4.320 -0.001 0.000 0.242 301 A C -1.152 176.473 177.584 0.069 0.000 1.077 301 A CA -0.750 51.342 52.037 0.091 0.000 0.781 301 A CB 0.494 19.495 19.000 0.000 0.000 1.020 301 A HN -0.070 nan 8.150 nan 0.000 0.494 302 P HA 0.017 nan 4.420 nan 0.000 0.245 302 P C 0.417 177.676 177.300 -0.068 0.000 1.206 302 P CA 0.706 63.796 63.100 -0.017 0.000 0.781 302 P CB 0.313 32.015 31.700 0.003 0.000 0.994 303 E N -0.454 119.447 120.200 -0.498 0.000 2.204 303 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 303 E C 1.480 177.666 176.600 -0.690 0.000 0.989 303 E CA 1.139 56.985 56.400 -0.922 0.000 0.824 303 E CB -0.887 27.382 29.700 -2.385 0.000 0.756 303 E HN 0.396 nan 8.360 nan 0.000 0.477 304 W N 1.133 122.245 121.300 -0.313 0.000 2.468 304 W HA -0.062 4.597 4.660 -0.001 0.000 0.262 304 W C 1.225 177.732 176.519 -0.020 0.000 1.241 304 W CA 0.211 57.534 57.345 -0.036 0.000 1.232 304 W CB -0.067 29.403 29.460 0.016 0.000 1.124 304 W HN 0.032 nan 8.180 nan 0.000 0.597 305 N N -0.860 117.897 118.700 0.095 0.000 2.336 305 N HA -0.033 4.707 4.740 -0.001 0.000 0.189 305 N C 0.296 175.587 175.510 -0.365 0.000 1.113 305 N CA 0.818 53.795 53.050 -0.122 0.000 0.858 305 N CB -0.263 38.094 38.487 -0.217 0.000 0.970 305 N HN 0.375 nan 8.380 nan 0.000 0.471 306 H N -0.098 119.047 119.070 0.124 0.000 2.549 306 H HA 0.282 4.837 4.556 -0.001 0.000 0.253 306 H C 0.463 175.945 175.328 0.257 0.000 1.170 306 H CA -0.200 55.949 56.048 0.168 0.000 0.943 306 H CB 0.959 30.844 29.762 0.205 0.000 1.849 306 H HN 0.219 nan 8.280 nan 0.000 0.603 307 I N -2.819 117.916 120.570 0.275 0.000 3.294 307 I HA 0.416 4.586 4.170 -0.001 0.000 0.311 307 I C -0.255 175.953 176.117 0.152 0.000 1.111 307 I CA -1.386 60.063 61.300 0.249 0.000 0.976 307 I CB 1.913 40.098 38.000 0.309 0.000 1.260 307 I HN -0.275 nan 8.210 nan 0.000 0.474 308 D N 2.940 123.413 120.400 0.121 0.000 2.426 308 D HA 0.131 4.770 4.640 -0.001 0.000 0.261 308 D C -1.717 174.633 176.300 0.083 0.000 1.245 308 D CA -1.301 52.747 54.000 0.079 0.000 0.917 308 D CB 0.925 41.761 40.800 0.060 0.000 1.123 308 D HN 0.284 nan 8.370 nan 0.000 0.508 309 P HA -0.195 nan 4.420 nan 0.000 0.218 309 P C 1.269 178.595 177.300 0.045 0.000 1.146 309 P CA 0.893 64.026 63.100 0.054 0.000 0.813 309 P CB 0.090 31.808 31.700 0.030 0.000 0.778 310 R N -0.049 120.474 120.500 0.038 0.000 2.083 310 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 310 R C 2.180 178.499 176.300 0.031 0.000 1.137 310 R CA 1.333 57.450 56.100 0.028 0.000 0.951 310 R CB -0.171 30.143 30.300 0.023 0.000 0.851 310 R HN 0.015 nan 8.270 nan 0.000 0.434 311 R N 0.913 121.444 120.500 0.052 0.000 2.081 311 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 311 R C 2.195 178.542 176.300 0.078 0.000 1.131 311 R CA 1.353 57.489 56.100 0.061 0.000 0.960 311 R CB -0.590 29.757 30.300 0.078 0.000 0.856 311 R HN 0.325 nan 8.270 nan 0.000 0.436 312 K N 1.021 121.496 120.400 0.125 0.000 2.063 312 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 312 K C 1.716 178.263 176.600 -0.088 0.000 1.048 312 K CA 1.391 57.722 56.287 0.075 0.000 0.928 312 K CB 0.117 32.701 32.500 0.141 0.000 0.713 312 K HN 0.018 nan 8.250 nan 0.000 0.442 313 E N 0.941 121.120 120.200 -0.035 0.000 2.051 313 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 313 E C 1.949 178.521 176.600 -0.047 0.000 0.991 313 E CA 1.405 57.778 56.400 -0.045 0.000 0.799 313 E CB -0.072 29.619 29.700 -0.015 0.000 0.748 313 E HN 0.493 nan 8.360 nan 0.000 0.449 314 E N 0.071 120.255 120.200 -0.028 0.000 2.106 314 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 314 E C 2.170 178.770 176.600 0.000 0.000 0.984 314 E CA 0.736 57.133 56.400 -0.006 0.000 0.806 314 E CB 0.115 29.819 29.700 0.007 0.000 0.750 314 E HN 0.197 nan 8.360 nan 0.000 0.458 315 L N -0.104 121.077 121.223 -0.070 0.000 2.445 315 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 315 L C 0.865 177.624 176.870 -0.184 0.000 1.053 315 L CA -0.063 54.736 54.840 -0.069 0.000 0.841 315 L CB 0.262 42.162 42.059 -0.265 0.000 1.074 315 L HN -0.051 nan 8.230 nan 0.000 0.479 316 D N 2.320 122.332 120.400 -0.647 0.000 2.470 316 D HA 0.055 4.694 4.640 -0.001 0.000 0.226 316 D C -0.301 175.797 176.300 -0.337 0.000 1.196 316 D CA 0.010 53.468 54.000 -0.902 0.000 0.979 316 D CB 0.328 40.142 40.800 -1.644 0.000 1.059 316 D HN -0.195 nan 8.370 nan 0.000 0.515 317 K N 2.683 123.022 120.400 -0.102 0.000 2.234 317 K HA 0.236 4.555 4.320 -0.001 0.000 0.282 317 K C 0.123 176.721 176.600 -0.003 0.000 1.039 317 K CA -0.344 55.927 56.287 -0.026 0.000 0.928 317 K CB 1.099 33.618 32.500 0.032 0.000 1.039 317 K HN 0.282 nan 8.250 nan 0.000 0.470 318 K N 2.039 122.434 120.400 -0.009 0.000 2.457 318 K HA 0.278 4.597 4.320 -0.001 0.000 0.226 318 K C -0.845 175.776 176.600 0.035 0.000 1.114 318 K CA -0.303 55.993 56.287 0.016 0.000 1.089 318 K CB 0.654 33.151 32.500 -0.004 0.000 1.739 318 K HN 0.179 nan 8.250 nan 0.000 0.473 319 V N 1.160 121.107 119.914 0.056 0.000 2.638 319 V HA 0.161 4.281 4.120 -0.001 0.000 0.306 319 V C -0.448 175.696 176.094 0.082 0.000 1.052 319 V CA -0.998 61.336 62.300 0.057 0.000 0.885 319 V CB 1.943 33.793 31.823 0.045 0.000 0.999 319 V HN 0.382 nan 8.190 nan 0.000 0.424 320 E N 3.739 123.986 120.200 0.078 0.000 1.858 320 E HA 0.222 4.571 4.350 -0.001 0.000 0.267 320 E C 0.096 176.753 176.600 0.095 0.000 1.215 320 E CA -0.021 56.437 56.400 0.096 0.000 0.952 320 E CB 0.198 29.946 29.700 0.081 0.000 1.058 320 E HN 0.767 nan 8.360 nan 0.000 0.407 321 D N 2.442 122.910 120.400 0.113 0.000 2.538 321 D HA 0.165 4.804 4.640 -0.001 0.000 0.241 321 D C 1.175 177.539 176.300 0.107 0.000 1.297 321 D CA 0.261 54.315 54.000 0.090 0.000 0.804 321 D CB -0.070 40.763 40.800 0.056 0.000 1.122 321 D HN 0.471 nan 8.370 nan 0.000 0.519 322 G N 0.762 109.668 108.800 0.178 0.000 2.253 322 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.251 322 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.251 322 G C 0.068 175.099 174.900 0.218 0.000 0.998 322 G CA 0.355 45.587 45.100 0.220 0.000 0.621 322 G HN 0.650 nan 8.290 nan 0.000 0.524 323 E N 0.192 120.463 120.200 0.118 0.000 2.166 323 E HA 0.675 5.024 4.350 -0.001 0.000 0.275 323 E C -0.149 176.468 176.600 0.029 0.000 0.941 323 E CA -1.151 55.193 56.400 -0.092 0.000 0.784 323 E CB 0.603 30.213 29.700 -0.151 0.000 1.115 323 E HN 0.734 nan 8.360 nan 0.000 0.399 324 F N 1.012 120.932 119.950 -0.051 0.000 2.711 324 F HA 0.632 5.159 4.527 -0.001 0.000 0.313 324 F C -1.747 174.005 175.800 -0.079 0.000 1.141 324 F CA -1.492 56.541 58.000 0.054 0.000 0.941 324 F CB 0.606 39.767 39.000 0.269 0.000 1.349 324 F HN 0.290 nan 8.300 nan 0.000 0.464 325 W N 2.107 123.724 121.300 0.529 0.000 2.449 325 W HA 0.800 5.460 4.660 -0.001 0.000 0.331 325 W C -0.530 176.327 176.519 0.564 0.000 1.119 325 W CA -0.632 56.970 57.345 0.428 0.000 1.240 325 W CB 1.658 31.433 29.460 0.524 0.000 1.251 325 W HN 0.368 nan 8.180 nan 0.000 0.576 326 M N 1.768 121.678 119.600 0.517 0.000 2.619 326 M HA 0.355 4.835 4.480 -0.001 0.000 0.297 326 M C 0.123 176.542 176.300 0.197 0.000 1.229 326 M CA -1.105 54.390 55.300 0.325 0.000 0.860 326 M CB 2.063 34.624 32.600 -0.065 0.000 1.741 326 M HN 0.429 nan 8.290 nan 0.000 0.462 327 S N 0.535 116.343 115.700 0.181 0.000 2.579 327 S HA 0.153 4.622 4.470 -0.001 0.000 0.275 327 S C 0.662 175.313 174.600 0.085 0.000 1.345 327 S CA -0.609 57.592 58.200 0.002 0.000 1.031 327 S CB 0.744 64.013 63.200 0.115 0.000 0.892 327 S HN 0.745 nan 8.310 nan 0.000 0.529 328 L N 2.777 124.036 121.223 0.059 0.000 2.131 328 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 328 L C 2.560 179.544 176.870 0.190 0.000 1.092 328 L CA 1.766 56.693 54.840 0.144 0.000 0.759 328 L CB -1.028 41.106 42.059 0.125 0.000 0.903 328 L HN 0.893 nan 8.230 nan 0.000 0.435 329 S N -0.448 115.329 115.700 0.129 0.000 2.356 329 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 329 S C 1.579 176.253 174.600 0.122 0.000 1.032 329 S CA 1.493 59.762 58.200 0.115 0.000 1.005 329 S CB -0.364 62.901 63.200 0.108 0.000 0.867 329 S HN 0.524 nan 8.310 nan 0.000 0.449 330 D N 0.471 120.962 120.400 0.151 0.000 2.144 330 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 330 D C 1.561 177.894 176.300 0.054 0.000 0.984 330 D CA 0.604 54.679 54.000 0.125 0.000 0.834 330 D CB -0.358 40.560 40.800 0.197 0.000 0.955 330 D HN 0.347 nan 8.370 nan 0.000 0.465 331 F N 1.716 121.636 119.950 -0.050 0.000 2.069 331 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 331 F C 2.243 178.081 175.800 0.064 0.000 1.113 331 F CA 1.810 59.798 58.000 -0.021 0.000 1.214 331 F CB -0.621 38.328 39.000 -0.086 0.000 0.978 331 F HN -0.054 nan 8.300 nan 0.000 0.474 332 V N -0.676 119.162 119.914 -0.126 0.000 2.515 332 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 332 V C 2.328 178.348 176.094 -0.123 0.000 1.058 332 V CA 1.914 64.091 62.300 -0.204 0.000 1.064 332 V CB -1.049 30.750 31.823 -0.041 0.000 0.675 332 V HN 0.367 nan 8.190 nan 0.000 0.461 333 R N -0.262 120.207 120.500 -0.052 0.000 2.075 333 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 333 R C 2.567 178.829 176.300 -0.063 0.000 1.126 333 R CA 1.646 57.730 56.100 -0.027 0.000 0.963 333 R CB -0.338 29.976 30.300 0.023 0.000 0.858 333 R HN 0.534 nan 8.270 nan 0.000 0.435 334 Q N -0.312 119.425 119.800 -0.105 0.000 2.123 334 Q HA 0.057 4.397 4.340 -0.001 0.000 0.196 334 Q C 0.367 176.140 176.000 -0.379 0.000 0.958 334 Q CA 1.005 56.679 55.803 -0.216 0.000 0.841 334 Q CB 0.135 28.705 28.738 -0.281 0.000 0.915 334 Q HN 0.143 nan 8.270 nan 0.000 0.455 335 F N -0.044 119.718 119.950 -0.314 0.000 2.403 335 F HA 0.138 4.665 4.527 -0.001 0.000 0.326 335 F C 1.612 177.266 175.800 -0.242 0.000 1.081 335 F CA -0.304 57.510 58.000 -0.310 0.000 1.041 335 F CB 1.356 40.060 39.000 -0.493 0.000 1.234 335 F HN -0.175 nan 8.300 nan 0.000 0.503 336 S N 0.086 115.813 115.700 0.046 0.000 2.441 336 S HA 0.222 4.691 4.470 -0.001 0.000 0.224 336 S C 0.440 175.063 174.600 0.040 0.000 1.043 336 S CA 0.221 58.432 58.200 0.020 0.000 0.948 336 S CB 0.224 63.432 63.200 0.013 0.000 0.810 336 S HN 0.469 nan 8.310 nan 0.000 0.504 337 R N 0.121 120.672 120.500 0.084 0.000 2.626 337 R HA 0.480 4.819 4.340 -0.001 0.000 0.274 337 R C -2.188 174.206 176.300 0.157 0.000 1.031 337 R CA -0.647 55.533 56.100 0.134 0.000 0.898 337 R CB 1.802 32.209 30.300 0.177 0.000 1.222 337 R HN 0.106 nan 8.270 nan 0.000 0.455 338 L N 2.154 123.507 121.223 0.217 0.000 2.296 338 L HA 0.449 4.788 4.340 -0.001 0.000 0.286 338 L C -0.578 176.436 176.870 0.240 0.000 1.023 338 L CA 0.059 55.034 54.840 0.225 0.000 0.812 338 L CB 1.539 43.733 42.059 0.225 0.000 1.223 338 L HN 0.621 nan 8.230 nan 0.000 0.421 339 E N 5.351 125.615 120.200 0.108 0.000 2.179 339 E HA 0.519 4.869 4.350 -0.001 0.000 0.275 339 E C -1.438 175.085 176.600 -0.127 0.000 0.945 339 E CA -0.602 55.722 56.400 -0.128 0.000 0.792 339 E CB 1.221 30.854 29.700 -0.113 0.000 1.125 339 E HN 0.676 nan 8.360 nan 0.000 0.397 340 I N 4.189 124.648 120.570 -0.184 0.000 2.447 340 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 340 I C -0.824 175.208 176.117 -0.141 0.000 1.023 340 I CA -0.988 60.251 61.300 -0.102 0.000 1.083 340 I CB 1.664 39.674 38.000 0.018 0.000 1.245 340 I HN 0.544 nan 8.210 nan 0.000 0.434 341 C N 5.644 124.889 119.300 -0.091 0.000 2.176 341 C HA 0.338 4.798 4.460 -0.001 0.000 0.329 341 C C 0.814 175.796 174.990 -0.012 0.000 1.113 341 C CA -0.859 58.138 59.018 -0.036 0.000 1.562 341 C CB -1.365 26.398 27.740 0.038 0.000 2.040 341 C HN 0.657 nan 8.230 nan 0.000 0.460 342 N N 0.000 118.682 118.700 -0.030 0.000 1.763 342 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 342 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 342 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667