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 3g5w_1_D DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.525 176.600 -0.125 0.000 1.382 44 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 44 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 45 K N 2.690 123.007 120.400 -0.139 0.000 2.276 45 K HA 0.438 4.758 4.320 -0.001 0.000 0.283 45 K C -0.452 176.002 176.600 -0.243 0.000 1.044 45 K CA -0.029 56.143 56.287 -0.192 0.000 0.944 45 K CB 0.958 33.355 32.500 -0.172 0.000 1.012 45 K HN 0.253 nan 8.250 nan 0.000 0.472 46 R N 1.824 122.106 120.500 -0.364 0.000 2.628 46 R HA 0.272 4.611 4.340 -0.001 0.000 0.288 46 R C -1.083 174.717 176.300 -0.832 0.000 0.980 46 R CA -0.811 54.957 56.100 -0.553 0.000 0.891 46 R CB 2.162 32.133 30.300 -0.549 0.000 1.188 46 R HN 0.635 nan 8.270 nan 0.000 0.450 47 E N 3.370 123.074 120.200 -0.827 0.000 2.224 47 E HA 0.419 4.768 4.350 -0.001 0.000 0.265 47 E C -1.433 174.763 176.600 -0.672 0.000 0.878 47 E CA -0.566 55.417 56.400 -0.696 0.000 0.759 47 E CB 0.956 30.452 29.700 -0.341 0.000 1.164 47 E HN 0.269 nan 8.360 nan 0.000 0.414 48 F N 1.728 121.616 119.950 -0.103 0.000 2.561 48 F HA 0.451 4.978 4.527 -0.001 0.000 0.321 48 F C -0.104 175.689 175.800 -0.011 0.000 1.065 48 F CA -1.082 56.880 58.000 -0.063 0.000 0.934 48 F CB 1.560 40.510 39.000 -0.084 0.000 1.215 48 F HN 0.244 nan 8.300 nan 0.000 0.471 49 D N 2.603 123.131 120.400 0.214 0.000 2.375 49 D HA 0.579 5.218 4.640 -0.001 0.000 0.247 49 D C -0.782 175.625 176.300 0.179 0.000 1.061 49 D CA -0.132 53.966 54.000 0.164 0.000 0.834 49 D CB 2.445 43.314 40.800 0.115 0.000 1.247 49 D HN 0.334 nan 8.370 nan 0.000 0.489 50 L N 1.263 122.607 121.223 0.202 0.000 2.362 50 L HA 0.409 4.749 4.340 -0.001 0.000 0.271 50 L C 0.355 177.371 176.870 0.244 0.000 1.002 50 L CA -0.661 54.315 54.840 0.227 0.000 0.818 50 L CB 2.016 44.220 42.059 0.241 0.000 1.298 50 L HN 0.375 nan 8.230 nan 0.000 0.420 51 S N 2.228 118.069 115.700 0.235 0.000 2.664 51 S HA 0.778 5.248 4.470 -0.001 0.000 0.304 51 S C -0.657 174.072 174.600 0.215 0.000 1.099 51 S CA -0.785 57.535 58.200 0.200 0.000 1.003 51 S CB 1.849 65.130 63.200 0.135 0.000 1.092 51 S HN 0.434 nan 8.310 nan 0.000 0.525 52 I N 1.322 121.968 120.570 0.127 0.000 2.382 52 I HA 0.457 4.626 4.170 -0.001 0.000 0.286 52 I C -0.518 175.589 176.117 -0.017 0.000 1.002 52 I CA -0.378 60.905 61.300 -0.028 0.000 1.135 52 I CB 1.601 39.519 38.000 -0.136 0.000 1.288 52 I HN 0.711 nan 8.210 nan 0.000 0.448 53 E N 4.914 125.099 120.200 -0.025 0.000 2.248 53 E HA 0.292 4.641 4.350 -0.001 0.000 0.267 53 E C -1.410 175.230 176.600 0.066 0.000 0.877 53 E CA -0.933 55.483 56.400 0.027 0.000 0.759 53 E CB 2.158 31.874 29.700 0.027 0.000 1.182 53 E HN 0.431 nan 8.360 nan 0.000 0.418 54 D N 2.438 122.912 120.400 0.124 0.000 2.434 54 D HA 0.081 4.720 4.640 -0.001 0.000 0.252 54 D C -0.574 175.702 176.300 -0.040 0.000 1.185 54 D CA 0.823 54.924 54.000 0.169 0.000 0.886 54 D CB 0.949 41.887 40.800 0.230 0.000 1.148 54 D HN 0.218 nan 8.370 nan 0.000 0.483 55 T N 2.420 116.899 114.554 -0.126 0.000 2.952 55 T HA 0.277 4.626 4.350 -0.001 0.000 0.305 55 T C -0.011 174.574 174.700 -0.191 0.000 1.064 55 T CA -0.768 61.252 62.100 -0.133 0.000 1.008 55 T CB 2.364 71.189 68.868 -0.072 0.000 1.078 55 T HN 0.243 nan 8.240 nan 0.000 0.459 56 R N 3.237 123.637 120.500 -0.166 0.000 2.312 56 R HA 0.716 5.055 4.340 -0.001 0.000 0.311 56 R C -0.294 175.953 176.300 -0.088 0.000 1.004 56 R CA -0.577 55.441 56.100 -0.136 0.000 0.902 56 R CB 0.340 30.561 30.300 -0.132 0.000 1.073 56 R HN 0.753 nan 8.270 nan 0.000 0.457 57 I N 0.265 120.791 120.570 -0.074 0.000 2.957 57 I HA 0.601 4.771 4.170 -0.001 0.000 0.310 57 I C -1.179 174.874 176.117 -0.107 0.000 1.063 57 I CA -1.241 60.009 61.300 -0.084 0.000 1.033 57 I CB 2.394 40.336 38.000 -0.096 0.000 1.230 57 I HN 0.213 nan 8.210 nan 0.000 0.447 58 V N 4.251 124.095 119.914 -0.118 0.000 2.407 58 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 58 V C 0.823 176.813 176.094 -0.173 0.000 1.018 58 V CA -0.481 61.734 62.300 -0.142 0.000 0.842 58 V CB 1.299 33.058 31.823 -0.107 0.000 0.996 58 V HN 0.771 nan 8.190 nan 0.000 0.426 59 L N 4.669 125.730 121.223 -0.268 0.000 2.044 59 L HA 0.140 4.479 4.340 -0.001 0.000 0.205 59 L C 0.403 177.196 176.870 -0.127 0.000 1.075 59 L CA 1.111 55.779 54.840 -0.287 0.000 0.747 59 L CB -0.088 41.656 42.059 -0.525 0.000 0.903 59 L HN 0.621 nan 8.230 nan 0.000 0.435 60 V N -4.702 115.138 119.914 -0.123 0.000 3.167 60 V HA 0.737 4.857 4.120 -0.001 0.000 0.293 60 V C 0.307 176.375 176.094 -0.043 0.000 1.379 60 V CA -0.634 61.646 62.300 -0.032 0.000 1.019 60 V CB 0.596 32.469 31.823 0.084 0.000 1.115 60 V HN 0.358 nan 8.190 nan 0.000 0.442 61 G N 2.174 110.959 108.800 -0.026 0.000 2.660 61 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.321 61 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.321 61 G C 0.476 175.346 174.900 -0.049 0.000 1.246 61 G CA 1.072 46.159 45.100 -0.022 0.000 1.000 61 G HN 1.049 nan 8.290 nan 0.000 0.550 62 K N 0.486 120.859 120.400 -0.046 0.000 2.397 62 K HA 0.228 4.548 4.320 -0.001 0.000 0.202 62 K C 0.934 177.472 176.600 -0.104 0.000 1.022 62 K CA -0.355 55.893 56.287 -0.064 0.000 1.141 62 K CB 0.578 33.052 32.500 -0.044 0.000 0.857 62 K HN 0.236 nan 8.250 nan 0.000 0.514 63 R N 3.062 123.470 120.500 -0.153 0.000 2.429 63 R HA -0.003 4.336 4.340 -0.001 0.000 0.302 63 R C -0.759 175.396 176.300 -0.242 0.000 1.268 63 R CA -0.418 55.518 56.100 -0.273 0.000 1.090 63 R CB -0.877 29.068 30.300 -0.591 0.000 1.102 63 R HN 0.189 nan 8.270 nan 0.000 0.522 64 D N 1.868 122.160 120.400 -0.180 0.000 2.387 64 D HA 0.237 4.876 4.640 -0.001 0.000 0.251 64 D C -0.762 175.477 176.300 -0.101 0.000 1.141 64 D CA -0.262 53.657 54.000 -0.135 0.000 0.987 64 D CB 0.733 41.463 40.800 -0.117 0.000 1.116 64 D HN 0.316 nan 8.370 nan 0.000 0.491 65 F N -0.788 119.041 119.950 -0.202 0.000 2.608 65 F HA 0.158 4.684 4.527 -0.001 0.000 0.309 65 F C -0.482 175.281 175.800 -0.061 0.000 1.103 65 F CA -0.923 56.998 58.000 -0.131 0.000 0.954 65 F CB 1.920 40.786 39.000 -0.222 0.000 1.267 65 F HN 0.382 nan 8.300 nan 0.000 0.444 66 H N 2.874 121.949 119.070 0.010 0.000 2.742 66 H HA 0.422 4.977 4.556 -0.001 0.000 0.302 66 H C -0.577 174.710 175.328 -0.069 0.000 1.069 66 H CA 0.417 56.445 56.048 -0.033 0.000 1.446 66 H CB 0.913 30.629 29.762 -0.077 0.000 1.462 66 H HN 0.737 nan 8.280 nan 0.000 0.499 67 T N 1.857 116.463 114.554 0.086 0.000 2.916 67 T HA 0.452 4.801 4.350 -0.001 0.000 0.292 67 T C -0.567 174.025 174.700 -0.180 0.000 1.064 67 T CA -0.867 61.150 62.100 -0.138 0.000 1.011 67 T CB 1.056 69.881 68.868 -0.071 0.000 1.152 67 T HN 0.226 nan 8.240 nan 0.000 0.510 68 F N 1.277 121.173 119.950 -0.089 0.000 2.318 68 F HA 0.667 5.194 4.527 -0.001 0.000 0.356 68 F C 0.695 176.224 175.800 -0.452 0.000 1.109 68 F CA -1.655 56.191 58.000 -0.256 0.000 1.234 68 F CB -0.100 38.663 39.000 -0.396 0.000 1.545 68 F HN 0.901 nan 8.300 nan 0.000 0.534 69 A N 2.022 124.731 122.820 -0.186 0.000 2.301 69 A HA 0.636 4.956 4.320 -0.001 0.000 0.298 69 A C -0.552 176.893 177.584 -0.233 0.000 1.185 69 A CA -0.438 51.444 52.037 -0.258 0.000 0.830 69 A CB 0.081 19.000 19.000 -0.135 0.000 1.112 69 A HN 0.345 nan 8.150 nan 0.000 0.508 70 F N 2.170 122.106 119.950 -0.023 0.000 2.541 70 F HA 0.123 4.649 4.527 -0.001 0.000 0.378 70 F C 1.074 176.913 175.800 0.066 0.000 1.068 70 F CA 0.591 58.620 58.000 0.049 0.000 1.199 70 F CB -0.116 38.954 39.000 0.118 0.000 1.091 70 F HN 0.712 nan 8.300 nan 0.000 0.555 71 N N 2.041 120.890 118.700 0.248 0.000 2.693 71 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 71 N C 1.086 176.661 175.510 0.109 0.000 1.119 71 N CA 1.296 54.446 53.050 0.166 0.000 0.717 71 N CB -1.341 37.252 38.487 0.176 0.000 1.071 71 N HN 1.101 nan 8.380 nan 0.000 0.555 72 G N -0.866 107.975 108.800 0.069 0.000 2.179 72 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.257 72 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.257 72 G C -0.131 174.786 174.900 0.028 0.000 1.010 72 G CA 1.002 46.120 45.100 0.029 0.000 0.736 72 G HN 0.918 nan 8.290 nan 0.000 0.513 73 Q N -1.554 118.275 119.800 0.047 0.000 2.423 73 Q HA 0.792 5.131 4.340 -0.001 0.000 0.278 73 Q C -1.139 174.837 176.000 -0.039 0.000 1.097 73 Q CA -1.287 54.550 55.803 0.057 0.000 0.809 73 Q CB 3.033 31.866 28.738 0.159 0.000 1.391 73 Q HN 0.446 nan 8.270 nan 0.000 0.428 74 V N 2.187 122.038 119.914 -0.105 0.000 2.524 74 V HA 0.446 4.565 4.120 -0.001 0.000 0.297 74 V C -2.336 173.482 176.094 -0.459 0.000 1.035 74 V CA -1.786 60.300 62.300 -0.357 0.000 0.867 74 V CB 1.690 33.300 31.823 -0.355 0.000 1.004 74 V HN 0.791 nan 8.190 nan 0.000 0.426 75 P HA 0.165 nan 4.420 nan 0.000 0.269 75 P C -0.003 177.153 177.300 -0.240 0.000 1.217 75 P CA 0.133 62.879 63.100 -0.589 0.000 0.783 75 P CB 0.682 32.181 31.700 -0.334 0.000 0.898 76 A N 3.381 126.130 122.820 -0.118 0.000 2.409 76 A HA 0.286 4.606 4.320 -0.001 0.000 0.246 76 A C -2.030 175.718 177.584 0.274 0.000 1.099 76 A CA -0.901 51.211 52.037 0.124 0.000 0.789 76 A CB -1.796 17.289 19.000 0.141 0.000 1.053 76 A HN 0.421 nan 8.150 nan 0.000 0.503 77 P HA 0.125 nan 4.420 nan 0.000 0.266 77 P C -0.373 177.021 177.300 0.157 0.000 1.195 77 P CA -0.113 63.162 63.100 0.291 0.000 0.768 77 P CB 0.230 32.041 31.700 0.186 0.000 0.838 78 L N 4.902 126.017 121.223 -0.179 0.000 2.477 78 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 78 L C -0.551 176.219 176.870 -0.166 0.000 1.157 78 L CA 0.521 55.123 54.840 -0.398 0.000 0.889 78 L CB -0.613 40.879 42.059 -0.947 0.000 1.158 78 L HN 0.226 nan 8.230 nan 0.000 0.473 79 I N 5.896 126.428 120.570 -0.063 0.000 2.312 79 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 79 I C -0.803 175.325 176.117 0.019 0.000 1.008 79 I CA -0.437 60.766 61.300 -0.161 0.000 1.226 79 I CB 0.646 38.544 38.000 -0.171 0.000 1.371 79 I HN 0.594 nan 8.210 nan 0.000 0.468 80 H N 7.027 126.029 119.070 -0.113 0.000 2.860 80 H HA 0.643 5.198 4.556 -0.001 0.000 0.312 80 H C -1.173 174.160 175.328 0.009 0.000 0.995 80 H CA -0.761 55.278 56.048 -0.015 0.000 1.311 80 H CB 0.936 30.726 29.762 0.047 0.000 1.478 80 H HN 0.330 nan 8.280 nan 0.000 0.508 81 V N 2.404 122.337 119.914 0.032 0.000 3.158 81 V HA 0.617 4.737 4.120 -0.001 0.000 0.311 81 V C -0.286 175.769 176.094 -0.064 0.000 1.181 81 V CA -1.321 60.959 62.300 -0.034 0.000 1.054 81 V CB 2.069 33.914 31.823 0.038 0.000 1.085 81 V HN 0.604 nan 8.190 nan 0.000 0.446 82 M N 1.771 121.332 119.600 -0.064 0.000 2.264 82 M HA 0.446 4.926 4.480 -0.001 0.000 0.352 82 M C 0.061 176.348 176.300 -0.023 0.000 1.173 82 M CA -0.124 55.146 55.300 -0.050 0.000 1.075 82 M CB 0.865 33.431 32.600 -0.057 0.000 1.621 82 M HN 1.008 nan 8.290 nan 0.000 0.457 83 E N 3.016 123.210 120.200 -0.009 0.000 2.820 83 E HA 0.152 4.501 4.350 -0.001 0.000 0.251 83 E C 0.792 177.387 176.600 -0.008 0.000 0.944 83 E CA 1.488 57.888 56.400 -0.000 0.000 0.955 83 E CB -0.104 29.598 29.700 0.003 0.000 0.904 83 E HN 0.980 nan 8.360 nan 0.000 0.513 84 G N 4.002 112.799 108.800 -0.006 0.000 2.213 84 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 84 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 84 G C -0.183 174.692 174.900 -0.043 0.000 0.991 84 G CA 0.041 45.131 45.100 -0.016 0.000 0.629 84 G HN 0.658 nan 8.290 nan 0.000 0.517 85 D N 2.027 122.392 120.400 -0.058 0.000 2.472 85 D HA 0.361 5.001 4.640 -0.001 0.000 0.237 85 D C -0.037 176.173 176.300 -0.150 0.000 1.141 85 D CA 0.381 54.322 54.000 -0.100 0.000 0.875 85 D CB 0.603 41.343 40.800 -0.100 0.000 1.192 85 D HN 0.224 nan 8.370 nan 0.000 0.450 86 D N 1.417 121.707 120.400 -0.184 0.000 2.359 86 D HA 0.185 4.824 4.640 -0.001 0.000 0.230 86 D C -0.338 175.740 176.300 -0.370 0.000 1.118 86 D CA -0.296 53.559 54.000 -0.242 0.000 0.844 86 D CB 1.239 41.929 40.800 -0.183 0.000 1.059 86 D HN -0.051 nan 8.370 nan 0.000 0.493 87 V N 2.642 122.216 119.914 -0.567 0.000 2.427 87 V HA 0.354 4.474 4.120 -0.001 0.000 0.286 87 V C 0.537 176.179 176.094 -0.755 0.000 1.034 87 V CA -0.351 61.494 62.300 -0.759 0.000 0.893 87 V CB 1.918 33.119 31.823 -1.036 0.000 0.982 87 V HN 0.438 nan 8.190 nan 0.000 0.452 88 T N 4.330 118.530 114.554 -0.589 0.000 2.792 88 T HA 0.612 4.962 4.350 -0.001 0.000 0.280 88 T C -0.566 173.962 174.700 -0.287 0.000 0.990 88 T CA -0.380 61.488 62.100 -0.386 0.000 0.960 88 T CB 1.510 70.204 68.868 -0.291 0.000 0.939 88 T HN 0.369 nan 8.240 nan 0.000 0.439 89 V N 4.716 124.585 119.914 -0.075 0.000 2.483 89 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 89 V C -0.491 175.757 176.094 0.257 0.000 1.027 89 V CA -1.146 61.237 62.300 0.138 0.000 0.855 89 V CB 1.663 33.645 31.823 0.266 0.000 0.995 89 V HN 0.794 nan 8.190 nan 0.000 0.424 90 N N 3.657 122.471 118.700 0.189 0.000 2.425 90 N HA 0.510 5.250 4.740 -0.001 0.000 0.268 90 N C -0.882 174.780 175.510 0.253 0.000 0.991 90 N CA -0.288 52.872 53.050 0.184 0.000 0.931 90 N CB 2.515 41.053 38.487 0.086 0.000 1.130 90 N HN 0.409 nan 8.380 nan 0.000 0.493 91 V N 2.006 122.115 119.914 0.326 0.000 2.378 91 V HA 0.336 4.456 4.120 -0.001 0.000 0.288 91 V C 0.174 176.439 176.094 0.286 0.000 1.016 91 V CA -0.523 61.990 62.300 0.354 0.000 0.840 91 V CB 1.544 33.667 31.823 0.499 0.000 0.994 91 V HN 0.547 nan 8.190 nan 0.000 0.431 92 T N 4.419 119.113 114.554 0.233 0.000 2.758 92 T HA 0.276 4.626 4.350 -0.001 0.000 0.285 92 T C 0.062 174.868 174.700 0.175 0.000 0.981 92 T CA -0.283 61.925 62.100 0.180 0.000 0.965 92 T CB 0.517 69.465 68.868 0.134 0.000 0.927 92 T HN 0.716 nan 8.240 nan 0.000 0.448 93 N N 3.986 122.785 118.700 0.165 0.000 2.415 93 N HA 0.141 4.880 4.740 -0.001 0.000 0.246 93 N C 0.675 176.248 175.510 0.105 0.000 1.078 93 N CA -0.522 52.621 53.050 0.156 0.000 0.942 93 N CB 0.303 38.897 38.487 0.179 0.000 1.140 93 N HN 0.404 nan 8.380 nan 0.000 0.501 94 M N 2.274 121.925 119.600 0.085 0.000 2.560 94 M HA 0.055 4.535 4.480 -0.001 0.000 0.297 94 M C 0.526 176.856 176.300 0.051 0.000 1.201 94 M CA 0.037 55.375 55.300 0.063 0.000 0.973 94 M CB -0.587 32.050 32.600 0.061 0.000 1.401 94 M HN 0.514 nan 8.290 nan 0.000 0.497 95 T N -2.219 112.364 114.554 0.047 0.000 2.893 95 T HA 0.392 4.741 4.350 -0.001 0.000 0.279 95 T C 1.102 175.792 174.700 -0.017 0.000 0.991 95 T CA -0.213 61.896 62.100 0.015 0.000 0.950 95 T CB 1.422 70.263 68.868 -0.045 0.000 1.223 95 T HN 0.272 nan 8.240 nan 0.000 0.585 96 T N -1.178 113.337 114.554 -0.064 0.000 3.145 96 T HA 0.439 4.788 4.350 -0.001 0.000 0.255 96 T C 0.270 174.891 174.700 -0.133 0.000 1.039 96 T CA -0.458 61.602 62.100 -0.067 0.000 0.928 96 T CB -0.634 68.216 68.868 -0.030 0.000 1.029 96 T HN 0.457 nan 8.240 nan 0.000 0.554 97 L N 1.643 122.719 121.223 -0.245 0.000 2.354 97 L HA 0.602 4.941 4.340 -0.001 0.000 0.264 97 L C -2.533 174.031 176.870 -0.510 0.000 1.008 97 L CA -3.056 51.572 54.840 -0.354 0.000 0.819 97 L CB 2.561 44.339 42.059 -0.470 0.000 1.339 97 L HN -0.139 nan 8.230 nan 0.000 0.420 98 P HA 0.234 nan 4.420 nan 0.000 0.274 98 P C -1.402 175.541 177.300 -0.595 0.000 1.231 98 P CA 0.018 62.908 63.100 -0.349 0.000 0.790 98 P CB 0.964 32.566 31.700 -0.162 0.000 0.951 99 H N -0.723 118.374 119.070 0.044 0.000 2.966 99 H HA 0.550 5.106 4.556 -0.001 0.000 0.330 99 H C 0.079 175.446 175.328 0.064 0.000 1.292 99 H CA -0.366 55.741 56.048 0.098 0.000 1.127 99 H CB 1.992 31.827 29.762 0.122 0.000 1.863 99 H HN 0.467 nan 8.280 nan 0.000 0.543 100 T N -1.498 113.199 114.554 0.238 0.000 2.778 100 T HA 0.702 5.051 4.350 -0.001 0.000 0.293 100 T C -0.533 174.238 174.700 0.119 0.000 1.144 100 T CA -0.865 61.317 62.100 0.137 0.000 1.010 100 T CB 1.448 70.332 68.868 0.028 0.000 1.325 100 T HN 0.396 nan 8.240 nan 0.000 0.515 101 I N 1.542 122.028 120.570 -0.141 0.000 2.447 101 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 101 I C -0.936 174.609 176.117 -0.954 0.000 1.023 101 I CA -0.834 60.082 61.300 -0.641 0.000 1.083 101 I CB 1.716 39.029 38.000 -1.144 0.000 1.245 101 I HN 0.808 nan 8.210 nan 0.000 0.434 102 H N 5.627 124.155 119.070 -0.903 0.000 2.458 102 H HA 0.385 4.941 4.556 -0.001 0.000 0.330 102 H C -1.623 173.074 175.328 -1.052 0.000 1.111 102 H CA -0.615 54.931 56.048 -0.837 0.000 1.245 102 H CB 0.928 30.419 29.762 -0.451 0.000 1.456 102 H HN 0.392 nan 8.280 nan 0.000 0.488 103 W N 5.264 125.934 121.300 -1.050 0.000 2.289 103 W HA 0.194 4.854 4.660 -0.001 0.000 0.342 103 W C -0.156 175.814 176.519 -0.916 0.000 0.958 103 W CA -0.855 55.980 57.345 -0.851 0.000 1.492 103 W CB -0.215 28.700 29.460 -0.909 0.000 1.336 103 W HN 0.679 nan 8.180 nan 0.000 0.371 104 H N 1.870 120.481 119.070 -0.766 0.000 2.955 104 H HA 0.383 4.939 4.556 -0.001 0.000 0.290 104 H C 1.357 176.645 175.328 -0.066 0.000 1.047 104 H CA 1.339 57.123 56.048 -0.441 0.000 1.484 104 H CB 0.365 29.821 29.762 -0.510 0.000 1.501 104 H HN 0.787 nan 8.280 nan 0.000 0.521 105 G N 4.499 113.387 108.800 0.147 0.000 2.201 105 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.212 105 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.212 105 G C 0.023 174.983 174.900 0.099 0.000 0.994 105 G CA -0.170 45.064 45.100 0.223 0.000 0.644 105 G HN 0.514 nan 8.290 nan 0.000 0.508 106 M N 1.312 120.913 119.600 0.001 0.000 2.146 106 M HA 0.390 4.870 4.480 -0.001 0.000 0.352 106 M C 1.465 177.770 176.300 0.008 0.000 1.343 106 M CA -0.613 54.666 55.300 -0.035 0.000 1.115 106 M CB 0.940 33.398 32.600 -0.236 0.000 1.657 106 M HN 0.006 nan 8.290 nan 0.000 0.471 107 L N 2.681 123.940 121.223 0.061 0.000 2.191 107 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 107 L C 1.060 177.982 176.870 0.087 0.000 1.103 107 L CA 1.360 56.252 54.840 0.087 0.000 0.769 107 L CB -0.623 41.499 42.059 0.106 0.000 0.908 107 L HN 0.684 nan 8.230 nan 0.000 0.438 108 Q N 0.169 120.015 119.800 0.078 0.000 2.463 108 Q HA -0.253 4.086 4.340 -0.001 0.000 0.299 108 Q C -0.007 176.074 176.000 0.136 0.000 1.353 108 Q CA 0.497 56.366 55.803 0.110 0.000 0.828 108 Q CB -1.895 26.918 28.738 0.124 0.000 1.157 108 Q HN 0.534 nan 8.270 nan 0.000 0.436 109 R N 0.295 120.864 120.500 0.115 0.000 2.457 109 R HA 0.208 4.548 4.340 -0.001 0.000 0.335 109 R C 1.454 177.822 176.300 0.115 0.000 1.003 109 R CA 0.809 56.973 56.100 0.107 0.000 1.003 109 R CB -0.026 30.325 30.300 0.085 0.000 0.950 109 R HN 0.554 nan 8.270 nan 0.000 0.428 110 G N 2.104 110.990 108.800 0.144 0.000 2.184 110 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.264 110 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.264 110 G C 0.558 175.563 174.900 0.176 0.000 0.975 110 G CA 0.714 45.910 45.100 0.160 0.000 0.642 110 G HN 0.648 nan 8.290 nan 0.000 0.536 111 T N -2.421 112.241 114.554 0.181 0.000 3.355 111 T HA 0.356 4.706 4.350 -0.001 0.000 0.276 111 T C 1.529 176.318 174.700 0.149 0.000 1.003 111 T CA 0.428 62.605 62.100 0.127 0.000 0.943 111 T CB -0.615 68.329 68.868 0.127 0.000 1.158 111 T HN 0.925 nan 8.240 nan 0.000 0.513 112 W N 1.424 122.770 121.300 0.077 0.000 2.350 112 W HA -0.126 4.533 4.660 -0.001 0.000 0.289 112 W C 0.761 177.341 176.519 0.101 0.000 1.215 112 W CA 0.694 58.084 57.345 0.075 0.000 1.236 112 W CB -0.736 28.750 29.460 0.044 0.000 1.130 112 W HN 0.412 nan 8.180 nan 0.000 0.541 113 Q N 0.669 120.114 119.800 -0.592 0.000 2.515 113 Q HA -0.023 4.316 4.340 -0.001 0.000 0.212 113 Q C 1.397 177.373 176.000 -0.039 0.000 0.970 113 Q CA 0.857 56.334 55.803 -0.544 0.000 0.941 113 Q CB 0.050 28.330 28.738 -0.763 0.000 0.998 113 Q HN 0.152 nan 8.270 nan 0.000 0.518 114 S N 0.033 115.809 115.700 0.125 0.000 2.568 114 S HA -0.003 4.466 4.470 -0.001 0.000 0.232 114 S C 0.600 175.498 174.600 0.498 0.000 0.975 114 S CA -0.132 58.325 58.200 0.429 0.000 0.949 114 S CB 0.311 63.758 63.200 0.411 0.000 0.829 114 S HN 0.296 nan 8.310 nan 0.000 0.479 115 D N 1.981 122.570 120.400 0.316 0.000 2.269 115 D HA 0.046 4.685 4.640 -0.001 0.000 0.208 115 D C 1.401 177.863 176.300 0.271 0.000 0.963 115 D CA 1.157 55.327 54.000 0.283 0.000 0.864 115 D CB -0.156 40.782 40.800 0.230 0.000 0.936 115 D HN 0.446 nan 8.370 nan 0.000 0.505 116 G N -0.162 108.789 108.800 0.252 0.000 2.204 116 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 116 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 116 G C -0.137 174.736 174.900 -0.045 0.000 1.062 116 G CA 0.254 45.439 45.100 0.141 0.000 0.798 116 G HN 0.294 nan 8.290 nan 0.000 0.496 117 V N 1.974 121.820 119.914 -0.114 0.000 2.357 117 V HA 0.507 4.627 4.120 -0.001 0.000 0.284 117 V C -1.485 174.500 176.094 -0.182 0.000 1.018 117 V CA -1.748 60.397 62.300 -0.259 0.000 0.841 117 V CB 1.886 33.482 31.823 -0.378 0.000 0.991 117 V HN 0.256 nan 8.190 nan 0.000 0.437 118 P HA 0.174 nan 4.420 nan 0.000 0.275 118 P C 0.045 177.131 177.300 -0.357 0.000 1.227 118 P CA 0.429 63.305 63.100 -0.372 0.000 0.781 118 P CB 0.347 31.770 31.700 -0.463 0.000 0.906 119 H N 0.559 119.599 119.070 -0.050 0.000 3.395 119 H HA -0.212 4.344 4.556 -0.001 0.000 0.222 119 H C 0.758 176.068 175.328 -0.030 0.000 1.099 119 H CA 1.462 57.486 56.048 -0.040 0.000 1.182 119 H CB -2.203 27.548 29.762 -0.019 0.000 1.188 119 H HN 0.644 nan 8.280 nan 0.000 0.317 120 A N -0.376 122.463 122.820 0.031 0.000 1.853 120 A HA 0.183 4.502 4.320 -0.001 0.000 0.204 120 A C 1.993 179.676 177.584 0.166 0.000 1.724 120 A CA 1.041 53.117 52.037 0.065 0.000 1.105 120 A CB 0.191 19.196 19.000 0.009 0.000 1.101 120 A HN 0.449 nan 8.150 nan 0.000 0.495 121 T N -2.219 112.393 114.554 0.098 0.000 2.975 121 T HA 0.395 4.744 4.350 -0.001 0.000 0.261 121 T C 0.278 174.944 174.700 -0.058 0.000 0.984 121 T CA 0.612 62.788 62.100 0.127 0.000 0.911 121 T CB -0.070 68.893 68.868 0.159 0.000 1.127 121 T HN 0.774 nan 8.240 nan 0.000 0.514 122 Q N -0.358 119.382 119.800 -0.099 0.000 2.633 122 Q HA 0.350 4.690 4.340 -0.001 0.000 0.289 122 Q C -1.677 174.186 176.000 -0.228 0.000 0.940 122 Q CA -1.136 54.585 55.803 -0.137 0.000 0.785 122 Q CB 0.487 29.126 28.738 -0.164 0.000 1.467 122 Q HN 0.235 nan 8.270 nan 0.000 0.401 123 H N 0.447 119.489 119.070 -0.046 0.000 2.732 123 H HA 0.372 4.927 4.556 -0.001 0.000 0.351 123 H C 0.130 175.355 175.328 -0.171 0.000 1.090 123 H CA 0.716 56.716 56.048 -0.081 0.000 1.431 123 H CB 1.162 30.925 29.762 0.002 0.000 1.447 123 H HN 0.739 nan 8.280 nan 0.000 0.582 124 A N 3.745 126.507 122.820 -0.095 0.000 2.507 124 A HA 0.093 4.413 4.320 -0.001 0.000 0.235 124 A C 0.665 178.217 177.584 -0.054 0.000 1.070 124 A CA -0.314 51.645 52.037 -0.130 0.000 0.768 124 A CB -0.259 18.658 19.000 -0.138 0.000 1.011 124 A HN 0.701 nan 8.150 nan 0.000 0.502 125 I N 2.469 123.010 120.570 -0.049 0.000 2.406 125 I HA 0.060 4.229 4.170 -0.001 0.000 0.293 125 I C 0.401 176.541 176.117 0.038 0.000 1.101 125 I CA -0.152 61.173 61.300 0.042 0.000 1.334 125 I CB 0.030 38.098 38.000 0.115 0.000 1.421 125 I HN 0.571 nan 8.210 nan 0.000 0.513 126 E N 8.030 128.250 120.200 0.034 0.000 2.408 126 E HA 0.176 4.526 4.350 -0.001 0.000 0.259 126 E C -2.174 174.439 176.600 0.022 0.000 1.110 126 E CA -1.925 54.479 56.400 0.007 0.000 0.929 126 E CB 0.060 29.762 29.700 0.004 0.000 0.971 126 E HN 0.255 nan 8.360 nan 0.000 0.438 127 P HA -0.052 nan 4.420 nan 0.000 0.260 127 P C 0.692 178.010 177.300 0.029 0.000 1.172 127 P CA 1.388 64.495 63.100 0.012 0.000 0.760 127 P CB 0.246 31.939 31.700 -0.012 0.000 0.773 128 G N 2.030 110.858 108.800 0.047 0.000 2.225 128 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.254 128 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.254 128 G C 0.061 174.996 174.900 0.058 0.000 0.988 128 G CA -0.120 45.009 45.100 0.047 0.000 0.625 128 G HN 0.496 nan 8.290 nan 0.000 0.527 129 D N 0.660 121.103 120.400 0.072 0.000 2.348 129 D HA 0.651 5.290 4.640 -0.001 0.000 0.249 129 D C 0.375 176.747 176.300 0.120 0.000 1.110 129 D CA 0.442 54.493 54.000 0.085 0.000 0.967 129 D CB 1.156 42.009 40.800 0.090 0.000 1.139 129 D HN 0.081 nan 8.370 nan 0.000 0.466 130 T N 0.859 115.483 114.554 0.118 0.000 2.863 130 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 130 T C -1.002 173.799 174.700 0.168 0.000 1.009 130 T CA -0.500 61.685 62.100 0.141 0.000 0.989 130 T CB 0.741 69.661 68.868 0.086 0.000 1.004 130 T HN 0.171 nan 8.240 nan 0.000 0.455 131 F N 1.481 121.446 119.950 0.025 0.000 2.565 131 F HA 0.542 5.068 4.527 -0.001 0.000 0.313 131 F C -0.369 175.361 175.800 -0.117 0.000 1.091 131 F CA -0.456 57.497 58.000 -0.078 0.000 0.915 131 F CB 1.993 40.927 39.000 -0.111 0.000 1.208 131 F HN 0.416 nan 8.300 nan 0.000 0.453 132 T N 5.171 119.391 114.554 -0.557 0.000 2.758 132 T HA 0.381 4.730 4.350 -0.001 0.000 0.285 132 T C -1.301 173.196 174.700 -0.338 0.000 0.981 132 T CA -0.178 61.746 62.100 -0.294 0.000 0.965 132 T CB 0.228 68.939 68.868 -0.262 0.000 0.927 132 T HN 0.303 nan 8.240 nan 0.000 0.448 133 Y N 2.295 122.715 120.300 0.200 0.000 2.330 133 Y HA 0.504 5.053 4.550 -0.001 0.000 0.336 133 Y C 0.743 176.671 175.900 0.045 0.000 1.036 133 Y CA -0.777 57.487 58.100 0.272 0.000 1.125 133 Y CB 1.190 39.975 38.460 0.541 0.000 1.194 133 Y HN 0.337 nan 8.280 nan 0.000 0.469 134 K N 5.124 125.626 120.400 0.170 0.000 2.507 134 K HA 0.566 4.885 4.320 -0.001 0.000 0.252 134 K C -1.594 175.047 176.600 0.068 0.000 0.943 134 K CA -0.610 55.651 56.287 -0.044 0.000 0.808 134 K CB 1.528 33.974 32.500 -0.091 0.000 1.142 134 K HN 0.578 nan 8.250 nan 0.000 0.426 135 F N -0.632 119.221 119.950 -0.162 0.000 2.668 135 F HA 0.495 5.021 4.527 -0.001 0.000 0.309 135 F C -1.033 174.679 175.800 -0.147 0.000 1.117 135 F CA -1.327 56.587 58.000 -0.143 0.000 0.951 135 F CB 1.154 40.045 39.000 -0.182 0.000 1.323 135 F HN 0.090 nan 8.300 nan 0.000 0.451 136 K N 1.769 122.222 120.400 0.089 0.000 2.205 136 K HA 0.701 5.020 4.320 -0.001 0.000 0.279 136 K C -0.363 176.326 176.600 0.147 0.000 1.027 136 K CA -0.529 55.770 56.287 0.020 0.000 0.932 136 K CB 1.394 33.911 32.500 0.028 0.000 1.032 136 K HN 0.960 nan 8.250 nan 0.000 0.466 137 A N 5.421 128.277 122.820 0.059 0.000 2.544 137 A HA 0.118 4.437 4.320 -0.001 0.000 0.301 137 A C -0.699 176.932 177.584 0.079 0.000 1.368 137 A CA 0.027 52.135 52.037 0.118 0.000 1.045 137 A CB -0.449 18.581 19.000 0.050 0.000 1.129 137 A HN 0.813 nan 8.150 nan 0.000 0.540 138 E N 2.500 122.756 120.200 0.093 0.000 2.363 138 E HA 0.567 4.916 4.350 -0.001 0.000 0.281 138 E C -3.305 173.329 176.600 0.057 0.000 0.953 138 E CA -1.994 54.441 56.400 0.058 0.000 0.778 138 E CB 1.877 31.612 29.700 0.059 0.000 1.220 138 E HN 0.316 nan 8.360 nan 0.000 0.431 139 P HA 0.261 nan 4.420 nan 0.000 0.293 139 P C -0.479 176.777 177.300 -0.074 0.000 1.304 139 P CA -0.372 62.702 63.100 -0.043 0.000 0.767 139 P CB 0.539 32.149 31.700 -0.150 0.000 1.247 140 A N -1.136 121.625 122.820 -0.099 0.000 2.313 140 A HA 0.654 4.974 4.320 -0.001 0.000 0.261 140 A C 0.625 178.129 177.584 -0.135 0.000 1.090 140 A CA 0.528 52.519 52.037 -0.076 0.000 0.807 140 A CB -0.864 18.110 19.000 -0.044 0.000 1.055 140 A HN 0.921 nan 8.150 nan 0.000 0.492 141 G N -1.152 107.588 108.800 -0.100 0.000 2.331 141 G HA2 0.259 4.218 3.960 -0.001 0.000 0.402 141 G HA3 0.259 4.218 3.960 -0.001 0.000 0.402 141 G C -0.404 174.454 174.900 -0.071 0.000 1.275 141 G CA -0.293 44.723 45.100 -0.141 0.000 1.003 141 G HN 1.145 nan 8.290 nan 0.000 0.500 142 T N 2.562 117.069 114.554 -0.078 0.000 2.848 142 T HA 0.492 4.842 4.350 -0.001 0.000 0.283 142 T C 0.715 175.458 174.700 0.073 0.000 0.919 142 T CA 0.189 62.281 62.100 -0.013 0.000 1.071 142 T CB -0.037 68.805 68.868 -0.042 0.000 0.912 142 T HN 0.463 nan 8.240 nan 0.000 0.570 143 M N 2.541 122.228 119.600 0.146 0.000 2.849 143 M HA 0.674 5.154 4.480 -0.001 0.000 0.299 143 M C -0.332 176.218 176.300 0.417 0.000 1.223 143 M CA -1.291 54.174 55.300 0.274 0.000 0.856 143 M CB 1.422 34.154 32.600 0.220 0.000 1.680 143 M HN 0.733 nan 8.290 nan 0.000 0.506 144 W N 0.813 122.188 121.300 0.124 0.000 2.988 144 W HA 0.681 5.340 4.660 -0.001 0.000 0.355 144 W C -2.467 174.187 176.519 0.225 0.000 1.233 144 W CA -1.506 55.927 57.345 0.146 0.000 1.176 144 W CB 0.046 29.523 29.460 0.029 0.000 1.477 144 W HN 0.745 nan 8.180 nan 0.000 0.582 145 Y N 0.280 120.578 120.300 -0.003 0.000 2.524 145 Y HA 0.775 5.324 4.550 -0.001 0.000 0.347 145 Y C -0.944 174.774 175.900 -0.304 0.000 1.005 145 Y CA -1.346 56.495 58.100 -0.433 0.000 1.025 145 Y CB 1.524 39.661 38.460 -0.538 0.000 1.275 145 Y HN 0.753 nan 8.280 nan 0.000 0.460 146 H N -0.025 118.814 119.070 -0.385 0.000 3.042 146 H HA 0.499 5.055 4.556 -0.001 0.000 0.346 146 H C -1.369 173.942 175.328 -0.028 0.000 1.294 146 H CA -1.508 54.456 56.048 -0.140 0.000 1.141 146 H CB 0.766 30.388 29.762 -0.234 0.000 1.872 146 H HN 1.135 nan 8.280 nan 0.000 0.541 147 C N 1.664 121.172 119.300 0.346 0.000 2.679 147 C HA 0.092 4.551 4.460 -0.001 0.000 0.417 147 C C 0.955 176.106 174.990 0.268 0.000 1.302 147 C CA 0.206 59.411 59.018 0.312 0.000 1.973 147 C CB -0.630 27.358 27.740 0.414 0.000 2.715 147 C HN 0.998 nan 8.230 nan 0.000 0.628 148 H N 2.604 121.742 119.070 0.112 0.000 2.528 148 H HA 0.312 4.867 4.556 -0.001 0.000 0.282 148 H C -0.254 175.080 175.328 0.011 0.000 1.097 148 H CA 0.225 56.310 56.048 0.062 0.000 1.121 148 H CB 0.452 30.178 29.762 -0.060 0.000 1.590 148 H HN 0.463 nan 8.280 nan 0.000 0.553 149 V N 2.139 122.110 119.914 0.095 0.000 2.439 149 V HA 0.065 4.185 4.120 -0.001 0.000 0.282 149 V C 0.298 176.215 176.094 -0.295 0.000 1.039 149 V CA -0.893 61.363 62.300 -0.072 0.000 0.913 149 V CB 1.266 33.023 31.823 -0.109 0.000 0.983 149 V HN 0.501 nan 8.190 nan 0.000 0.460 150 N N 2.258 120.823 118.700 -0.226 0.000 2.689 150 N HA -0.159 4.580 4.740 -0.001 0.000 0.263 150 N C 1.038 176.455 175.510 -0.155 0.000 0.987 150 N CA 1.013 53.923 53.050 -0.234 0.000 0.782 150 N CB -0.774 37.493 38.487 -0.366 0.000 0.903 150 N HN 0.832 nan 8.380 nan 0.000 0.547 151 V N -1.135 118.740 119.914 -0.065 0.000 2.490 151 V HA -0.298 3.822 4.120 -0.001 0.000 0.250 151 V C 2.219 178.328 176.094 0.024 0.000 1.061 151 V CA 1.948 64.239 62.300 -0.016 0.000 1.064 151 V CB -0.267 31.500 31.823 -0.094 0.000 0.670 151 V HN 0.589 nan 8.190 nan 0.000 0.461 152 N N 1.008 119.717 118.700 0.016 0.000 2.258 152 N HA -0.290 4.450 4.740 -0.001 0.000 0.187 152 N C 1.776 177.315 175.510 0.048 0.000 1.012 152 N CA 2.246 55.319 53.050 0.038 0.000 0.870 152 N CB -0.210 38.293 38.487 0.026 0.000 0.977 152 N HN 0.836 nan 8.380 nan 0.000 0.434 153 E N -0.187 120.058 120.200 0.075 0.000 2.192 153 E HA -0.016 4.334 4.350 -0.001 0.000 0.196 153 E C 1.740 178.482 176.600 0.237 0.000 0.922 153 E CA -0.129 56.351 56.400 0.132 0.000 0.924 153 E CB -0.034 29.769 29.700 0.171 0.000 0.911 153 E HN 0.437 nan 8.360 nan 0.000 0.478 154 H N -0.086 119.057 119.070 0.120 0.000 2.353 154 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 154 H C 2.230 177.640 175.328 0.137 0.000 1.090 154 H CA 1.428 57.590 56.048 0.191 0.000 1.327 154 H CB 0.542 30.469 29.762 0.276 0.000 1.383 154 H HN 0.075 nan 8.280 nan 0.000 0.508 155 V N 0.189 120.251 119.914 0.246 0.000 2.379 155 V HA -0.156 3.963 4.120 -0.001 0.000 0.243 155 V C 2.393 178.548 176.094 0.103 0.000 1.035 155 V CA 1.709 64.142 62.300 0.221 0.000 1.035 155 V CB -0.461 31.407 31.823 0.076 0.000 0.673 155 V HN 0.443 nan 8.190 nan 0.000 0.457 156 T N 1.575 116.134 114.554 0.008 0.000 2.684 156 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 156 T C 1.398 175.909 174.700 -0.316 0.000 1.036 156 T CA 2.424 64.464 62.100 -0.101 0.000 1.148 156 T CB -0.255 68.634 68.868 0.035 0.000 0.863 156 T HN 0.665 nan 8.240 nan 0.000 0.436 157 M N -2.139 117.345 119.600 -0.194 0.000 2.414 157 M HA 0.473 4.953 4.480 -0.001 0.000 0.393 157 M C 0.450 176.737 176.300 -0.021 0.000 1.055 157 M CA -0.185 54.959 55.300 -0.262 0.000 0.937 157 M CB 1.091 33.747 32.600 0.092 0.000 1.631 157 M HN -0.165 nan 8.290 nan 0.000 0.567 158 R N 1.260 121.722 120.500 -0.063 0.000 2.565 158 R HA 0.394 4.733 4.340 -0.001 0.000 0.347 158 R C 0.882 177.083 176.300 -0.166 0.000 1.010 158 R CA 0.391 56.397 56.100 -0.158 0.000 1.126 158 R CB 0.763 30.790 30.300 -0.455 0.000 1.331 158 R HN 0.694 nan 8.270 nan 0.000 0.552 159 G N 1.888 110.608 108.800 -0.135 0.000 2.203 159 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.263 159 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.263 159 G C 0.398 174.803 174.900 -0.826 0.000 1.012 159 G CA 0.328 45.104 45.100 -0.540 0.000 0.749 159 G HN 0.266 nan 8.290 nan 0.000 0.512 160 M N 0.822 120.222 119.600 -0.334 0.000 3.586 160 M HA 0.359 4.838 4.480 -0.001 0.000 0.225 160 M C 0.165 176.631 176.300 0.278 0.000 1.428 160 M CA 0.199 55.432 55.300 -0.112 0.000 1.613 160 M CB -0.662 31.953 32.600 0.025 0.000 1.063 160 M HN 0.483 nan 8.290 nan 0.000 0.593 161 W N -0.367 121.053 121.300 0.201 0.000 3.419 161 W HA 0.770 5.430 4.660 -0.001 0.000 0.298 161 W C -1.021 175.413 176.519 -0.141 0.000 1.260 161 W CA -1.226 56.165 57.345 0.077 0.000 1.199 161 W CB 0.612 30.226 29.460 0.256 0.000 1.349 161 W HN 0.331 nan 8.180 nan 0.000 0.557 162 G N 1.407 110.098 108.800 -0.182 0.000 2.649 162 G HA2 0.759 4.718 3.960 -0.001 0.000 0.290 162 G HA3 0.759 4.718 3.960 -0.001 0.000 0.290 162 G C -3.424 171.443 174.900 -0.055 0.000 1.426 162 G CA -1.297 43.666 45.100 -0.229 0.000 0.794 162 G HN 0.158 nan 8.290 nan 0.000 0.483 163 P HA 0.469 nan 4.420 nan 0.000 0.288 163 P C -1.020 176.467 177.300 0.312 0.000 1.267 163 P CA -0.591 62.645 63.100 0.226 0.000 0.815 163 P CB 2.139 33.921 31.700 0.138 0.000 0.989 164 L N 4.999 126.424 121.223 0.337 0.000 2.353 164 L HA 0.413 4.753 4.340 -0.001 0.000 0.270 164 L C -1.086 175.898 176.870 0.189 0.000 1.003 164 L CA -0.583 54.439 54.840 0.302 0.000 0.862 164 L CB 0.248 42.543 42.059 0.394 0.000 1.221 164 L HN 0.140 nan 8.230 nan 0.000 0.430 165 I N 6.168 126.819 120.570 0.135 0.000 2.304 165 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 165 I C -0.197 176.036 176.117 0.193 0.000 1.018 165 I CA -0.521 60.845 61.300 0.110 0.000 1.260 165 I CB 1.454 39.436 38.000 -0.030 0.000 1.390 165 I HN 0.218 nan 8.210 nan 0.000 0.475 166 V N 6.303 126.286 119.914 0.115 0.000 2.328 166 V HA 0.262 4.382 4.120 -0.001 0.000 0.278 166 V C 0.462 176.588 176.094 0.053 0.000 1.021 166 V CA -0.881 61.470 62.300 0.085 0.000 0.838 166 V CB 1.280 33.137 31.823 0.056 0.000 0.999 166 V HN 0.564 nan 8.190 nan 0.000 0.447 167 E N 6.873 127.107 120.200 0.057 0.000 2.344 167 E HA 0.228 4.577 4.350 -0.001 0.000 0.270 167 E C -2.361 174.243 176.600 0.007 0.000 1.021 167 E CA -1.799 54.621 56.400 0.034 0.000 0.887 167 E CB 1.131 30.836 29.700 0.008 0.000 0.997 167 E HN 0.404 nan 8.360 nan 0.000 0.429 168 P HA 0.101 nan 4.420 nan 0.000 0.275 168 P C 0.396 177.706 177.300 0.017 0.000 1.227 168 P CA -0.209 62.900 63.100 0.015 0.000 0.781 168 P CB 1.105 32.825 31.700 0.033 0.000 0.906 169 K N 1.537 121.947 120.400 0.017 0.000 2.057 169 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 169 K C 0.388 177.002 176.600 0.024 0.000 1.049 169 K CA 1.242 57.538 56.287 0.015 0.000 0.931 169 K CB -0.117 32.391 32.500 0.013 0.000 0.714 169 K HN 0.535 nan 8.250 nan 0.000 0.440 170 N N 2.027 120.748 118.700 0.034 0.000 2.800 170 N HA 0.247 4.986 4.740 -0.001 0.000 0.240 170 N C -2.737 172.809 175.510 0.060 0.000 1.096 170 N CA -1.129 51.947 53.050 0.043 0.000 0.877 170 N CB 1.249 39.761 38.487 0.042 0.000 1.138 170 N HN -0.019 nan 8.380 nan 0.000 0.509 171 P HA 0.151 nan 4.420 nan 0.000 0.269 171 P C 0.436 177.795 177.300 0.099 0.000 1.209 171 P CA -0.204 62.946 63.100 0.084 0.000 0.776 171 P CB 1.038 32.778 31.700 0.067 0.000 0.876 172 L N 4.554 125.864 121.223 0.144 0.000 2.452 172 L HA 0.128 4.467 4.340 -0.001 0.000 0.267 172 L C -1.076 175.859 176.870 0.108 0.000 1.188 172 L CA -1.527 53.389 54.840 0.127 0.000 0.821 172 L CB 0.170 42.322 42.059 0.156 0.000 1.102 172 L HN 0.326 nan 8.230 nan 0.000 0.470 173 P HA -0.235 nan 4.420 nan 0.000 0.216 173 P C 1.657 179.004 177.300 0.080 0.000 1.157 173 P CA 1.442 64.582 63.100 0.067 0.000 0.880 173 P CB 0.195 31.925 31.700 0.050 0.000 0.791 174 I N -0.399 120.227 120.570 0.093 0.000 2.286 174 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 174 I C 1.967 178.167 176.117 0.139 0.000 1.115 174 I CA 1.683 63.049 61.300 0.109 0.000 1.392 174 I CB -0.186 37.878 38.000 0.107 0.000 1.065 174 I HN -0.037 nan 8.210 nan 0.000 0.418 175 E N 0.466 120.770 120.200 0.174 0.000 2.110 175 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 175 E C 2.005 178.659 176.600 0.090 0.000 0.988 175 E CA 1.115 57.601 56.400 0.143 0.000 0.804 175 E CB -0.043 29.744 29.700 0.145 0.000 0.745 175 E HN 0.515 nan 8.360 nan 0.000 0.458 176 K N 0.300 120.749 120.400 0.082 0.000 2.283 176 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 176 K C 2.247 178.881 176.600 0.056 0.000 1.048 176 K CA 1.471 57.795 56.287 0.061 0.000 0.948 176 K CB -0.062 32.471 32.500 0.055 0.000 0.742 176 K HN 0.187 nan 8.250 nan 0.000 0.458 177 T N -1.631 112.961 114.554 0.063 0.000 3.055 177 T HA 0.025 4.375 4.350 -0.001 0.000 0.265 177 T C 0.858 175.592 174.700 0.057 0.000 1.111 177 T CA -0.100 62.035 62.100 0.057 0.000 1.118 177 T CB -0.199 68.704 68.868 0.059 0.000 0.909 177 T HN -0.194 nan 8.240 nan 0.000 0.501 178 V N 3.621 123.572 119.914 0.061 0.000 2.529 178 V HA 0.190 4.309 4.120 -0.001 0.000 0.292 178 V C 1.910 178.033 176.094 0.049 0.000 1.028 178 V CA 0.726 63.061 62.300 0.059 0.000 1.074 178 V CB 0.717 32.576 31.823 0.060 0.000 0.958 178 V HN 0.731 nan 8.190 nan 0.000 0.481 179 T N 1.532 116.116 114.554 0.051 0.000 3.023 179 T HA 0.241 4.591 4.350 -0.001 0.000 0.249 179 T C 0.475 175.198 174.700 0.038 0.000 1.050 179 T CA 0.068 62.194 62.100 0.042 0.000 1.088 179 T CB 0.262 69.156 68.868 0.042 0.000 0.946 179 T HN 0.551 nan 8.240 nan 0.000 0.480 180 K N 1.165 121.600 120.400 0.060 0.000 2.513 180 K HA 0.499 4.819 4.320 -0.001 0.000 0.251 180 K C -2.092 174.532 176.600 0.039 0.000 0.939 180 K CA -0.730 55.578 56.287 0.035 0.000 0.793 180 K CB 2.217 34.814 32.500 0.161 0.000 1.241 180 K HN -0.031 nan 8.250 nan 0.000 0.431 181 D N 2.007 122.316 120.400 -0.153 0.000 2.391 181 D HA 0.342 4.982 4.640 -0.001 0.000 0.245 181 D C -1.426 174.727 176.300 -0.245 0.000 1.069 181 D CA -0.238 53.714 54.000 -0.080 0.000 0.831 181 D CB 0.846 41.601 40.800 -0.074 0.000 1.204 181 D HN 0.329 nan 8.370 nan 0.000 0.503 182 Y N 1.950 122.267 120.300 0.028 0.000 2.462 182 Y HA 0.513 5.062 4.550 -0.001 0.000 0.346 182 Y C 0.102 176.047 175.900 0.074 0.000 0.976 182 Y CA -0.953 57.187 58.100 0.065 0.000 1.044 182 Y CB 1.877 40.302 38.460 -0.058 0.000 1.230 182 Y HN 0.171 nan 8.280 nan 0.000 0.455 183 I N 4.800 125.552 120.570 0.303 0.000 2.362 183 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 183 I C -1.054 175.216 176.117 0.256 0.000 0.994 183 I CA -0.566 60.867 61.300 0.223 0.000 1.158 183 I CB 1.069 39.206 38.000 0.228 0.000 1.315 183 I HN 0.346 nan 8.210 nan 0.000 0.451 184 L N 7.068 128.376 121.223 0.142 0.000 2.353 184 L HA 0.543 4.883 4.340 -0.001 0.000 0.270 184 L C -0.608 176.241 176.870 -0.035 0.000 1.003 184 L CA -0.476 54.435 54.840 0.119 0.000 0.862 184 L CB 1.098 43.220 42.059 0.104 0.000 1.221 184 L HN 0.572 nan 8.230 nan 0.000 0.430 185 M N 5.048 124.598 119.600 -0.082 0.000 2.108 185 M HA 0.459 4.939 4.480 -0.001 0.000 0.354 185 M C -0.625 175.474 176.300 -0.336 0.000 1.229 185 M CA -0.303 54.832 55.300 -0.275 0.000 1.081 185 M CB 1.571 34.020 32.600 -0.251 0.000 1.606 185 M HN 0.439 nan 8.290 nan 0.000 0.467 186 L N 2.660 123.611 121.223 -0.453 0.000 2.282 186 L HA 0.549 4.888 4.340 -0.001 0.000 0.288 186 L C -0.112 176.455 176.870 -0.506 0.000 1.033 186 L CA -0.312 54.246 54.840 -0.470 0.000 0.807 186 L CB 1.386 43.030 42.059 -0.691 0.000 1.209 186 L HN 0.678 nan 8.230 nan 0.000 0.423 187 S N 1.244 116.756 115.700 -0.313 0.000 2.599 187 S HA 0.561 5.030 4.470 -0.001 0.000 0.287 187 S C -1.391 173.134 174.600 -0.124 0.000 1.105 187 S CA -0.921 57.081 58.200 -0.329 0.000 0.899 187 S CB 2.212 65.171 63.200 -0.401 0.000 1.100 187 S HN 0.503 nan 8.310 nan 0.000 0.482 188 D N 0.829 121.046 120.400 -0.305 0.000 2.629 188 D HA 0.390 5.030 4.640 -0.001 0.000 0.250 188 D C -1.482 174.733 176.300 -0.142 0.000 1.126 188 D CA -0.231 53.673 54.000 -0.159 0.000 0.852 188 D CB 1.359 41.911 40.800 -0.415 0.000 1.335 188 D HN 0.379 nan 8.370 nan 0.000 0.518 189 W N 0.766 122.068 121.300 0.003 0.000 2.736 189 W HA 0.479 5.138 4.660 -0.001 0.000 0.335 189 W C -0.416 176.117 176.519 0.024 0.000 1.059 189 W CA -0.959 56.362 57.345 -0.039 0.000 1.226 189 W CB 1.532 30.841 29.460 -0.251 0.000 1.416 189 W HN -0.015 nan 8.180 nan 0.000 0.505 190 V N 2.870 122.933 119.914 0.248 0.000 2.293 190 V HA 0.065 4.184 4.120 -0.001 0.000 0.275 190 V C 0.973 177.311 176.094 0.408 0.000 1.021 190 V CA -0.281 62.097 62.300 0.130 0.000 0.815 190 V CB 0.684 32.459 31.823 -0.080 0.000 1.025 190 V HN 0.792 nan 8.190 nan 0.000 0.448 191 S N 2.933 118.843 115.700 0.349 0.000 2.447 191 S HA -0.157 4.312 4.470 -0.001 0.000 0.233 191 S C 2.095 176.659 174.600 -0.060 0.000 1.006 191 S CA 1.259 59.604 58.200 0.243 0.000 0.957 191 S CB -0.289 63.078 63.200 0.278 0.000 0.773 191 S HN 0.922 nan 8.310 nan 0.000 0.507 192 S N 0.241 115.848 115.700 -0.156 0.000 2.440 192 S HA -0.074 4.395 4.470 -0.001 0.000 0.238 192 S C 1.070 175.346 174.600 -0.541 0.000 1.010 192 S CA 0.614 58.559 58.200 -0.425 0.000 0.972 192 S CB -0.998 61.824 63.200 -0.629 0.000 0.774 192 S HN 0.859 nan 8.310 nan 0.000 0.501 193 W N 0.999 122.260 121.300 -0.065 0.000 3.239 193 W HA 0.668 5.327 4.660 -0.001 0.000 0.368 193 W C 2.234 178.587 176.519 -0.276 0.000 1.154 193 W CA -0.396 56.898 57.345 -0.086 0.000 1.860 193 W CB -0.037 29.436 29.460 0.022 0.000 1.094 193 W HN 0.334 nan 8.180 nan 0.000 0.643 194 A N 1.338 123.881 122.820 -0.462 0.000 1.892 194 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 194 A C 1.575 178.821 177.584 -0.564 0.000 1.188 194 A CA 1.638 52.937 52.037 -1.231 0.000 0.631 194 A CB -0.453 17.894 19.000 -1.088 0.000 0.822 194 A HN 0.289 nan 8.150 nan 0.000 0.447 195 N N -0.403 118.145 118.700 -0.254 0.000 2.467 195 N HA 0.160 4.899 4.740 -0.001 0.000 0.278 195 N C -0.930 174.573 175.510 -0.011 0.000 1.306 195 N CA 0.050 53.052 53.050 -0.080 0.000 0.905 195 N CB 0.668 39.116 38.487 -0.065 0.000 1.236 195 N HN 0.456 nan 8.380 nan 0.000 0.509 196 K N 1.618 122.032 120.400 0.023 0.000 2.877 196 K HA 0.265 4.585 4.320 -0.001 0.000 0.176 196 K C -2.636 173.987 176.600 0.040 0.000 1.075 196 K CA -1.322 55.021 56.287 0.094 0.000 0.939 196 K CB 1.534 34.208 32.500 0.290 0.000 1.237 196 K HN 0.040 nan 8.250 nan 0.000 0.607 197 P HA -0.056 nan 4.420 nan 0.000 0.265 197 P C 0.772 178.115 177.300 0.072 0.000 1.193 197 P CA 0.997 64.043 63.100 -0.090 0.000 0.765 197 P CB 0.939 32.430 31.700 -0.349 0.000 0.823 198 G N 1.701 110.601 108.800 0.167 0.000 2.175 198 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 198 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 198 G C -0.200 174.703 174.900 0.005 0.000 0.982 198 G CA -0.108 45.058 45.100 0.111 0.000 0.641 198 G HN 0.610 nan 8.290 nan 0.000 0.527 199 E N -0.789 119.366 120.200 -0.076 0.000 2.369 199 E HA 0.644 4.993 4.350 -0.001 0.000 0.270 199 E C 0.298 176.497 176.600 -0.668 0.000 0.909 199 E CA -0.457 55.737 56.400 -0.342 0.000 0.775 199 E CB 2.316 31.844 29.700 -0.288 0.000 1.270 199 E HN 1.548 nan 8.360 nan 0.000 0.445 200 G N -0.532 107.522 108.800 -1.243 0.000 2.497 200 G HA2 0.301 4.260 3.960 -0.001 0.000 0.686 200 G HA3 0.301 4.260 3.960 -0.001 0.000 0.686 200 G C 0.264 174.796 174.900 -0.613 0.000 1.288 200 G CA -0.037 44.098 45.100 -1.608 0.000 0.899 200 G HN 1.253 nan 8.290 nan 0.000 0.608 201 G N -1.187 107.402 108.800 -0.353 0.000 2.291 201 G HA2 0.279 4.238 3.960 -0.001 0.000 0.271 201 G HA3 0.279 4.238 3.960 -0.001 0.000 0.271 201 G C 0.206 175.083 174.900 -0.039 0.000 1.099 201 G CA 0.894 45.943 45.100 -0.084 0.000 0.919 201 G HN 2.294 nan 8.290 nan 0.000 0.496 202 I N -3.524 117.047 120.570 0.002 0.000 2.969 202 I HA 0.803 4.973 4.170 -0.001 0.000 0.307 202 I C -2.444 173.745 176.117 0.119 0.000 1.149 202 I CA -3.436 57.890 61.300 0.043 0.000 1.008 202 I CB 1.790 39.793 38.000 0.005 0.000 1.232 202 I HN -0.104 nan 8.210 nan 0.000 0.435 203 P HA 0.146 nan 4.420 nan 0.000 0.263 203 P C 0.782 178.164 177.300 0.136 0.000 1.175 203 P CA 1.337 64.507 63.100 0.117 0.000 0.761 203 P CB 0.511 32.263 31.700 0.088 0.000 0.794 204 G N 1.661 110.544 108.800 0.140 0.000 2.213 204 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.236 204 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.236 204 G C 0.033 175.019 174.900 0.144 0.000 0.991 204 G CA -0.270 44.909 45.100 0.132 0.000 0.629 204 G HN 0.527 nan 8.290 nan 0.000 0.517 205 D N 0.325 120.830 120.400 0.175 0.000 2.506 205 D HA 0.383 5.023 4.640 -0.001 0.000 0.234 205 D C 0.488 176.845 176.300 0.094 0.000 1.143 205 D CA 0.493 54.573 54.000 0.134 0.000 0.871 205 D CB 1.453 42.297 40.800 0.073 0.000 1.190 205 D HN 0.243 nan 8.370 nan 0.000 0.459 206 V N 4.149 124.081 119.914 0.030 0.000 2.313 206 V HA 0.224 4.344 4.120 -0.001 0.000 0.278 206 V C -0.046 176.092 176.094 0.073 0.000 1.017 206 V CA -0.738 61.625 62.300 0.105 0.000 0.823 206 V CB 0.188 32.062 31.823 0.086 0.000 1.010 206 V HN 0.327 nan 8.190 nan 0.000 0.443 207 F N 4.373 124.446 119.950 0.203 0.000 2.484 207 F HA 0.304 4.831 4.527 -0.001 0.000 0.360 207 F C 1.079 176.941 175.800 0.103 0.000 1.101 207 F CA 0.241 58.328 58.000 0.145 0.000 1.251 207 F CB 1.061 40.169 39.000 0.179 0.000 1.132 207 F HN 0.736 nan 8.300 nan 0.000 0.570 208 D N -0.143 120.302 120.400 0.075 0.000 2.430 208 D HA 0.060 4.699 4.640 -0.001 0.000 0.289 208 D C -0.811 175.213 176.300 -0.461 0.000 1.215 208 D CA 0.031 53.991 54.000 -0.066 0.000 0.838 208 D CB -0.407 40.382 40.800 -0.018 0.000 1.290 208 D HN 0.324 nan 8.370 nan 0.000 0.521 209 Y N -0.132 119.954 120.300 -0.358 0.000 2.462 209 Y HA 0.601 5.151 4.550 -0.001 0.000 0.346 209 Y C -1.157 174.415 175.900 -0.546 0.000 0.976 209 Y CA -1.075 56.853 58.100 -0.287 0.000 1.044 209 Y CB 2.003 40.415 38.460 -0.080 0.000 1.230 209 Y HN -0.254 nan 8.280 nan 0.000 0.455 210 Y N 0.279 120.808 120.300 0.382 0.000 2.421 210 Y HA 0.606 5.155 4.550 -0.001 0.000 0.339 210 Y C -0.271 175.801 175.900 0.286 0.000 0.996 210 Y CA -1.218 57.054 58.100 0.287 0.000 1.046 210 Y CB 2.345 40.879 38.460 0.124 0.000 1.226 210 Y HN 0.540 nan 8.280 nan 0.000 0.445 211 T N 0.290 115.089 114.554 0.409 0.000 2.900 211 T HA 0.797 5.147 4.350 -0.001 0.000 0.295 211 T C -0.929 173.916 174.700 0.242 0.000 1.044 211 T CA -0.761 61.549 62.100 0.350 0.000 0.995 211 T CB 1.507 70.631 68.868 0.427 0.000 1.072 211 T HN 0.461 nan 8.240 nan 0.000 0.473 212 I N 2.743 123.482 120.570 0.282 0.000 2.321 212 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 212 I C -0.134 176.113 176.117 0.217 0.000 0.998 212 I CA -0.852 60.591 61.300 0.239 0.000 1.227 212 I CB 0.813 39.042 38.000 0.382 0.000 1.368 212 I HN 0.710 nan 8.210 nan 0.000 0.466 213 N N 5.510 124.245 118.700 0.059 0.000 2.714 213 N HA -0.275 4.464 4.740 -0.001 0.000 0.252 213 N C 0.702 176.251 175.510 0.066 0.000 1.014 213 N CA 1.079 54.069 53.050 -0.101 0.000 0.735 213 N CB -0.814 37.276 38.487 -0.661 0.000 0.924 213 N HN 1.008 nan 8.380 nan 0.000 0.540 214 A N -2.829 120.195 122.820 0.339 0.000 2.899 214 A HA -0.290 4.029 4.320 -0.001 0.000 0.257 214 A C 0.187 177.868 177.584 0.161 0.000 1.335 214 A CA 1.665 53.885 52.037 0.305 0.000 0.924 214 A CB -0.806 18.301 19.000 0.179 0.000 1.105 214 A HN 0.333 nan 8.150 nan 0.000 0.765 215 K N 0.260 120.833 120.400 0.288 0.000 2.316 215 K HA 0.696 5.016 4.320 -0.001 0.000 0.251 215 K C -0.344 176.410 176.600 0.257 0.000 0.934 215 K CA -0.320 56.105 56.287 0.231 0.000 0.802 215 K CB 1.935 34.594 32.500 0.264 0.000 1.171 215 K HN 0.271 nan 8.250 nan 0.000 0.426 216 S N 1.291 117.108 115.700 0.194 0.000 2.617 216 S HA 0.380 4.849 4.470 -0.001 0.000 0.283 216 S C -0.176 174.592 174.600 0.279 0.000 1.189 216 S CA -0.729 57.635 58.200 0.274 0.000 1.036 216 S CB 0.547 63.920 63.200 0.290 0.000 1.014 216 S HN 0.472 nan 8.310 nan 0.000 0.522 217 F N 4.655 124.730 119.950 0.209 0.000 2.602 217 F HA 0.187 4.713 4.527 -0.001 0.000 0.367 217 F C -1.465 174.429 175.800 0.156 0.000 1.126 217 F CA -1.398 56.723 58.000 0.201 0.000 1.321 217 F CB 0.790 39.873 39.000 0.137 0.000 1.094 217 F HN 0.352 nan 8.300 nan 0.000 0.594 218 P HA 0.033 nan 4.420 nan 0.000 0.253 218 P C -0.392 176.778 177.300 -0.218 0.000 1.459 218 P CA 0.562 63.070 63.100 -0.987 0.000 0.908 218 P CB 0.048 31.300 31.700 -0.746 0.000 1.470 219 E N -0.246 119.887 120.200 -0.111 0.000 2.465 219 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 219 E C 0.660 177.102 176.600 -0.264 0.000 1.028 219 E CA -0.008 56.291 56.400 -0.167 0.000 0.899 219 E CB 0.251 29.875 29.700 -0.127 0.000 1.032 219 E HN 0.333 nan 8.360 nan 0.000 0.468 220 T N -1.040 113.466 114.554 -0.081 0.000 2.732 220 T HA 0.204 4.553 4.350 -0.001 0.000 0.287 220 T C 0.418 174.843 174.700 -0.458 0.000 0.993 220 T CA -0.719 61.250 62.100 -0.218 0.000 0.966 220 T CB 1.060 70.179 68.868 0.418 0.000 1.047 220 T HN -0.202 nan 8.240 nan 0.000 0.527 221 Q N 1.164 120.720 119.800 -0.407 0.000 2.345 221 Q HA 0.458 4.797 4.340 -0.001 0.000 0.268 221 Q C -2.580 173.608 176.000 0.314 0.000 1.054 221 Q CA -2.464 53.169 55.803 -0.283 0.000 0.835 221 Q CB 1.867 30.409 28.738 -0.328 0.000 1.339 221 Q HN 0.519 nan 8.270 nan 0.000 0.447 222 P HA 0.205 nan 4.420 nan 0.000 0.272 222 P C -0.325 177.280 177.300 0.507 0.000 1.223 222 P CA -0.094 63.344 63.100 0.563 0.000 0.784 222 P CB 0.801 32.811 31.700 0.518 0.000 0.923 223 I N 2.976 123.726 120.570 0.300 0.000 2.312 223 I HA 0.258 4.427 4.170 -0.001 0.000 0.291 223 I C 1.117 177.273 176.117 0.065 0.000 1.031 223 I CA -0.290 61.054 61.300 0.074 0.000 1.293 223 I CB 0.473 38.263 38.000 -0.351 0.000 1.403 223 I HN 0.097 nan 8.210 nan 0.000 0.484 224 R N 6.136 126.694 120.500 0.096 0.000 2.295 224 R HA 0.646 4.985 4.340 -0.001 0.000 0.324 224 R C -0.727 175.554 176.300 -0.030 0.000 0.968 224 R CA -0.530 55.562 56.100 -0.014 0.000 0.837 224 R CB 1.856 32.051 30.300 -0.176 0.000 1.133 224 R HN 0.556 nan 8.270 nan 0.000 0.450 225 V N -0.404 119.438 119.914 -0.121 0.000 3.167 225 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 225 V C -1.012 174.967 176.094 -0.193 0.000 1.207 225 V CA -1.119 61.065 62.300 -0.193 0.000 1.059 225 V CB 2.252 33.844 31.823 -0.384 0.000 1.079 225 V HN 0.788 nan 8.190 nan 0.000 0.446 226 K N 0.272 120.587 120.400 -0.142 0.000 2.443 226 K HA 0.587 4.906 4.320 -0.001 0.000 0.251 226 K C -0.759 175.872 176.600 0.051 0.000 0.972 226 K CA -0.959 55.323 56.287 -0.008 0.000 0.833 226 K CB 2.440 34.967 32.500 0.046 0.000 1.317 226 K HN 0.733 nan 8.250 nan 0.000 0.441 227 K N 0.274 120.838 120.400 0.273 0.000 2.491 227 K HA 0.020 4.339 4.320 -0.001 0.000 0.279 227 K C 0.634 177.331 176.600 0.162 0.000 1.026 227 K CA 1.912 58.387 56.287 0.314 0.000 1.070 227 K CB -0.248 32.416 32.500 0.273 0.000 0.887 227 K HN 0.897 nan 8.250 nan 0.000 0.481 228 G N 3.051 111.939 108.800 0.147 0.000 2.232 228 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.226 228 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.226 228 G C -0.155 174.785 174.900 0.067 0.000 0.996 228 G CA 0.011 45.167 45.100 0.093 0.000 0.626 228 G HN 0.705 nan 8.290 nan 0.000 0.509 229 D N 0.228 120.656 120.400 0.047 0.000 2.400 229 D HA 0.434 5.074 4.640 -0.001 0.000 0.238 229 D C 0.310 176.628 176.300 0.031 0.000 1.157 229 D CA 0.593 54.607 54.000 0.023 0.000 0.889 229 D CB 1.645 42.432 40.800 -0.022 0.000 1.199 229 D HN 0.236 nan 8.370 nan 0.000 0.436 230 V N 3.266 123.202 119.914 0.037 0.000 2.525 230 V HA 0.337 4.457 4.120 -0.001 0.000 0.299 230 V C 0.191 176.316 176.094 0.052 0.000 1.034 230 V CA -0.801 61.524 62.300 0.041 0.000 0.863 230 V CB 1.441 33.296 31.823 0.052 0.000 0.999 230 V HN 0.359 nan 8.190 nan 0.000 0.423 231 I N 1.964 122.557 120.570 0.037 0.000 2.562 231 I HA 0.758 4.927 4.170 -0.001 0.000 0.301 231 I C -0.293 175.872 176.117 0.080 0.000 1.003 231 I CA -0.814 60.536 61.300 0.083 0.000 1.127 231 I CB 1.654 39.677 38.000 0.037 0.000 1.304 231 I HN 0.602 nan 8.210 nan 0.000 0.446 232 R N 6.348 126.927 120.500 0.132 0.000 2.310 232 R HA 0.586 4.926 4.340 -0.001 0.000 0.324 232 R C -1.625 174.752 176.300 0.127 0.000 0.955 232 R CA -0.646 55.517 56.100 0.104 0.000 0.830 232 R CB 1.198 31.543 30.300 0.075 0.000 1.154 232 R HN 0.796 nan 8.270 nan 0.000 0.458 233 L N 5.830 127.097 121.223 0.073 0.000 2.255 233 L HA 0.465 4.804 4.340 -0.001 0.000 0.289 233 L C 0.223 177.131 176.870 0.062 0.000 1.046 233 L CA -0.550 54.322 54.840 0.054 0.000 0.816 233 L CB 1.270 43.319 42.059 -0.018 0.000 1.197 233 L HN 0.487 nan 8.230 nan 0.000 0.427 234 R N 5.130 125.669 120.500 0.065 0.000 2.296 234 R HA 0.424 4.764 4.340 -0.001 0.000 0.327 234 R C -0.871 175.439 176.300 0.018 0.000 1.137 234 R CA -0.410 55.712 56.100 0.036 0.000 1.020 234 R CB 0.444 30.753 30.300 0.016 0.000 1.110 234 R HN 0.539 nan 8.270 nan 0.000 0.499 235 L N 5.175 126.411 121.223 0.021 0.000 2.276 235 L HA 0.456 4.795 4.340 -0.001 0.000 0.286 235 L C 0.076 176.886 176.870 -0.100 0.000 1.061 235 L CA -0.392 54.438 54.840 -0.017 0.000 0.807 235 L CB 0.801 42.883 42.059 0.038 0.000 1.177 235 L HN 0.448 nan 8.230 nan 0.000 0.429 236 I N 2.256 122.690 120.570 -0.226 0.000 2.418 236 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 236 I C 0.747 176.535 176.117 -0.547 0.000 1.008 236 I CA -0.431 60.595 61.300 -0.457 0.000 1.104 236 I CB 1.890 39.533 38.000 -0.594 0.000 1.264 236 I HN 0.664 nan 8.210 nan 0.000 0.438 237 G N 4.394 112.878 108.800 -0.527 0.000 2.916 237 G HA2 0.341 4.301 3.960 -0.001 0.000 0.280 237 G HA3 0.341 4.301 3.960 -0.001 0.000 0.280 237 G C 0.814 175.320 174.900 -0.656 0.000 0.758 237 G CA -0.046 44.812 45.100 -0.402 0.000 1.993 237 G HN 0.847 nan 8.290 nan 0.000 0.564 238 A N 1.688 124.018 122.820 -0.817 0.000 2.178 238 A HA 0.489 4.809 4.320 -0.001 0.000 0.211 238 A C 1.603 178.838 177.584 -0.583 0.000 1.157 238 A CA 0.839 52.287 52.037 -0.981 0.000 0.780 238 A CB 0.150 18.331 19.000 -1.364 0.000 0.828 238 A HN 0.707 nan 8.150 nan 0.000 0.476 239 G N -1.208 107.364 108.800 -0.380 0.000 2.568 239 G HA2 0.344 4.303 3.960 -0.001 0.000 0.293 239 G HA3 0.344 4.303 3.960 -0.001 0.000 0.293 239 G C 0.096 174.921 174.900 -0.126 0.000 1.347 239 G CA 0.405 45.362 45.100 -0.238 0.000 1.039 239 G HN 0.149 nan 8.290 nan 0.000 0.523 240 D N -2.313 118.020 120.400 -0.113 0.000 2.346 240 D HA 0.068 4.708 4.640 -0.001 0.000 0.206 240 D C 0.672 176.980 176.300 0.014 0.000 1.001 240 D CA 0.292 54.274 54.000 -0.030 0.000 0.871 240 D CB 0.084 40.894 40.800 0.017 0.000 0.943 240 D HN 0.416 nan 8.370 nan 0.000 0.518 241 H N -0.755 118.120 119.070 -0.324 0.000 2.525 241 H HA 0.377 4.933 4.556 -0.001 0.000 0.340 241 H C -0.365 174.701 175.328 -0.436 0.000 1.168 241 H CA -1.326 54.498 56.048 -0.373 0.000 1.247 241 H CB 1.796 31.300 29.762 -0.430 0.000 1.568 241 H HN -0.231 nan 8.280 nan 0.000 0.536 242 V N 3.167 122.960 119.914 -0.203 0.000 2.614 242 V HA 0.010 4.129 4.120 -0.001 0.000 0.291 242 V C 0.258 176.188 176.094 -0.273 0.000 1.049 242 V CA 0.072 62.267 62.300 -0.176 0.000 1.038 242 V CB 0.404 32.173 31.823 -0.089 0.000 0.980 242 V HN 0.675 nan 8.190 nan 0.000 0.481 243 H N 2.724 121.850 119.070 0.093 0.000 2.622 243 H HA 0.668 5.224 4.556 -0.001 0.000 0.363 243 H C -0.233 175.128 175.328 0.055 0.000 1.151 243 H CA -0.647 55.473 56.048 0.119 0.000 1.184 243 H CB 2.147 31.958 29.762 0.081 0.000 1.643 243 H HN 0.664 nan 8.280 nan 0.000 0.531 244 A N 4.173 127.094 122.820 0.170 0.000 2.644 244 A HA 0.299 4.619 4.320 -0.001 0.000 0.343 244 A C -0.281 177.358 177.584 0.092 0.000 1.324 244 A CA -0.626 51.459 52.037 0.081 0.000 0.846 244 A CB -0.330 18.692 19.000 0.037 0.000 1.128 244 A HN 0.406 nan 8.150 nan 0.000 0.484 245 I N 3.082 123.690 120.570 0.063 0.000 2.379 245 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 245 I C 0.190 176.333 176.117 0.042 0.000 1.063 245 I CA 0.177 61.501 61.300 0.039 0.000 1.351 245 I CB -0.074 37.938 38.000 0.019 0.000 1.410 245 I HN 0.672 nan 8.210 nan 0.000 0.505 246 H N 5.246 124.243 119.070 -0.122 0.000 2.481 246 H HA 0.528 5.084 4.556 -0.001 0.000 0.333 246 H C -0.927 174.371 175.328 -0.051 0.000 1.066 246 H CA -0.341 55.643 56.048 -0.106 0.000 1.209 246 H CB 1.274 30.977 29.762 -0.097 0.000 1.445 246 H HN 0.513 nan 8.280 nan 0.000 0.488 247 T N 5.694 120.005 114.554 -0.405 0.000 2.779 247 T HA 0.233 4.582 4.350 -0.001 0.000 0.280 247 T C -0.292 174.229 174.700 -0.298 0.000 0.987 247 T CA -0.666 61.276 62.100 -0.263 0.000 0.966 247 T CB 0.243 69.040 68.868 -0.119 0.000 0.933 247 T HN 0.614 nan 8.240 nan 0.000 0.442 248 H N 0.997 119.906 119.070 -0.268 0.000 2.615 248 H HA 0.333 4.889 4.556 -0.001 0.000 0.363 248 H C 1.502 176.697 175.328 -0.222 0.000 1.148 248 H CA 0.429 56.425 56.048 -0.087 0.000 1.401 248 H CB 0.775 30.694 29.762 0.263 0.000 1.461 248 H HN 1.036 nan 8.280 nan 0.000 0.588 249 G N 1.761 110.324 108.800 -0.395 0.000 2.175 249 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.265 249 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.265 249 G C -0.001 174.185 174.900 -1.189 0.000 0.979 249 G CA 0.410 44.789 45.100 -1.202 0.000 0.663 249 G HN 0.799 nan 8.290 nan 0.000 0.533 250 H N -1.395 117.409 119.070 -0.443 0.000 2.980 250 H HA 0.459 5.014 4.556 -0.001 0.000 0.367 250 H C -0.284 174.944 175.328 -0.167 0.000 1.206 250 H CA -0.880 54.999 56.048 -0.282 0.000 1.126 250 H CB 1.600 31.215 29.762 -0.245 0.000 1.838 250 H HN 0.098 nan 8.280 nan 0.000 0.552 251 I N 1.712 122.282 120.570 0.001 0.000 2.312 251 I HA 0.053 4.222 4.170 -0.001 0.000 0.291 251 I C 0.338 176.462 176.117 0.011 0.000 1.031 251 I CA -0.097 61.199 61.300 -0.007 0.000 1.293 251 I CB 0.860 38.851 38.000 -0.015 0.000 1.403 251 I HN 0.269 nan 8.210 nan 0.000 0.484 252 S N 6.417 122.118 115.700 0.002 0.000 2.481 252 S HA 0.175 4.644 4.470 -0.001 0.000 0.276 252 S C -0.124 174.479 174.600 0.005 0.000 1.247 252 S CA -0.560 57.640 58.200 0.000 0.000 1.053 252 S CB 0.326 63.521 63.200 -0.008 0.000 0.925 252 S HN 0.485 nan 8.310 nan 0.000 0.491 253 Q N 2.800 122.612 119.800 0.020 0.000 2.430 253 Q HA 0.351 4.690 4.340 -0.001 0.000 0.245 253 Q C -0.674 175.356 176.000 0.050 0.000 1.021 253 Q CA -0.133 55.687 55.803 0.028 0.000 0.867 253 Q CB 0.766 29.526 28.738 0.036 0.000 1.210 253 Q HN 0.627 nan 8.270 nan 0.000 0.487 254 I N 2.011 122.604 120.570 0.037 0.000 2.389 254 I HA 0.048 4.218 4.170 -0.001 0.000 0.295 254 I C 0.847 177.021 176.117 0.094 0.000 1.117 254 I CA 0.121 61.466 61.300 0.075 0.000 1.317 254 I CB 0.642 38.651 38.000 0.016 0.000 1.431 254 I HN 0.718 nan 8.210 nan 0.000 0.521 255 A N 6.535 129.442 122.820 0.144 0.000 2.167 255 A HA 0.393 4.713 4.320 -0.001 0.000 0.208 255 A C 0.368 177.841 177.584 -0.184 0.000 1.198 255 A CA 0.416 52.459 52.037 0.011 0.000 0.863 255 A CB 0.341 19.390 19.000 0.080 0.000 0.904 255 A HN 0.518 nan 8.150 nan 0.000 0.484 256 F N -0.484 119.548 119.950 0.137 0.000 2.578 256 F HA 0.513 5.040 4.527 -0.001 0.000 0.311 256 F C -0.141 175.738 175.800 0.132 0.000 1.094 256 F CA -0.798 57.278 58.000 0.126 0.000 0.923 256 F CB 2.027 41.077 39.000 0.082 0.000 1.230 256 F HN -0.098 nan 8.300 nan 0.000 0.450 257 K N 2.014 122.562 120.400 0.247 0.000 2.345 257 K HA 0.317 4.637 4.320 -0.001 0.000 0.255 257 K C -0.923 175.732 176.600 0.092 0.000 0.934 257 K CA -0.483 55.795 56.287 -0.015 0.000 0.801 257 K CB 1.174 33.659 32.500 -0.025 0.000 1.137 257 K HN 0.693 nan 8.250 nan 0.000 0.424 258 D N 3.294 123.676 120.400 -0.030 0.000 2.737 258 D HA -0.219 4.420 4.640 -0.001 0.000 0.233 258 D C 0.750 177.165 176.300 0.192 0.000 1.155 258 D CA 1.915 55.991 54.000 0.126 0.000 0.667 258 D CB -1.227 39.708 40.800 0.224 0.000 1.060 258 D HN 1.069 nan 8.370 nan 0.000 0.427 259 G N -1.673 107.199 108.800 0.119 0.000 2.268 259 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.240 259 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.240 259 G C 0.237 175.168 174.900 0.051 0.000 1.010 259 G CA 0.069 45.167 45.100 -0.003 0.000 0.618 259 G HN 0.387 nan 8.290 nan 0.000 0.516 260 F N 3.603 123.703 119.950 0.250 0.000 2.404 260 F HA 0.503 5.029 4.527 -0.001 0.000 0.345 260 F C -1.463 174.454 175.800 0.195 0.000 1.110 260 F CA -2.193 55.943 58.000 0.226 0.000 1.130 260 F CB 1.338 40.408 39.000 0.116 0.000 1.129 260 F HN -0.138 nan 8.300 nan 0.000 0.500 261 P HA 0.058 nan 4.420 nan 0.000 0.267 261 P C -0.429 176.784 177.300 -0.145 0.000 1.205 261 P CA 0.073 62.938 63.100 -0.392 0.000 0.765 261 P CB 0.704 32.193 31.700 -0.352 0.000 0.828 262 L N 2.810 123.917 121.223 -0.194 0.000 2.439 262 L HA 0.026 4.365 4.340 -0.001 0.000 0.269 262 L C 1.826 178.645 176.870 -0.086 0.000 1.179 262 L CA 0.103 54.900 54.840 -0.072 0.000 0.828 262 L CB -0.158 41.883 42.059 -0.031 0.000 1.106 262 L HN 0.339 nan 8.230 nan 0.000 0.467 263 D N 0.558 120.935 120.400 -0.039 0.000 2.116 263 D HA -0.108 4.531 4.640 -0.001 0.000 0.193 263 D C 0.189 176.465 176.300 -0.041 0.000 0.998 263 D CA 1.693 55.673 54.000 -0.033 0.000 0.836 263 D CB 0.310 41.100 40.800 -0.015 0.000 0.951 263 D HN 0.246 nan 8.370 nan 0.000 0.449 264 K N -0.010 120.368 120.400 -0.037 0.000 2.422 264 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 264 K C -2.659 173.919 176.600 -0.037 0.000 0.933 264 K CA -1.854 54.411 56.287 -0.036 0.000 0.798 264 K CB 1.997 34.484 32.500 -0.020 0.000 1.238 264 K HN -0.146 nan 8.250 nan 0.000 0.428 265 P HA 0.146 nan 4.420 nan 0.000 0.267 265 P C -0.381 176.913 177.300 -0.010 0.000 1.200 265 P CA 0.018 63.104 63.100 -0.024 0.000 0.772 265 P CB 0.407 32.100 31.700 -0.011 0.000 0.855 266 I N 2.380 122.948 120.570 -0.002 0.000 2.315 266 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 266 I C 0.708 176.817 176.117 -0.013 0.000 1.006 266 I CA -0.596 60.698 61.300 -0.009 0.000 1.265 266 I CB 0.807 38.800 38.000 -0.011 0.000 1.387 266 I HN 0.129 nan 8.210 nan 0.000 0.475 267 K N 4.357 124.748 120.400 -0.016 0.000 2.174 267 K HA 0.754 5.074 4.320 -0.001 0.000 0.275 267 K C 0.258 176.842 176.600 -0.026 0.000 1.015 267 K CA -0.287 55.990 56.287 -0.017 0.000 0.933 267 K CB 1.611 34.102 32.500 -0.015 0.000 1.025 267 K HN 0.861 nan 8.250 nan 0.000 0.463 268 G N 0.874 109.659 108.800 -0.024 0.000 2.348 268 G HA2 0.103 4.063 3.960 -0.001 0.000 0.296 268 G HA3 0.103 4.063 3.960 -0.001 0.000 0.296 268 G C -1.234 173.660 174.900 -0.010 0.000 1.258 268 G CA -0.409 44.674 45.100 -0.029 0.000 0.868 268 G HN 0.638 nan 8.290 nan 0.000 0.488 269 D N -2.136 118.268 120.400 0.008 0.000 2.510 269 D HA 0.275 4.914 4.640 -0.001 0.000 0.234 269 D C 0.330 176.740 176.300 0.183 0.000 1.178 269 D CA 0.377 54.431 54.000 0.090 0.000 0.816 269 D CB 1.079 41.970 40.800 0.152 0.000 1.143 269 D HN 0.433 nan 8.370 nan 0.000 0.526 270 T N 0.516 115.098 114.554 0.047 0.000 2.937 270 T HA 0.522 4.871 4.350 -0.001 0.000 0.297 270 T C -0.920 173.743 174.700 -0.061 0.000 0.991 270 T CA -0.621 61.487 62.100 0.013 0.000 0.990 270 T CB 2.359 71.166 68.868 -0.102 0.000 0.991 270 T HN -0.106 nan 8.240 nan 0.000 0.440 271 V N 4.303 124.178 119.914 -0.066 0.000 2.328 271 V HA 0.381 4.500 4.120 -0.001 0.000 0.278 271 V C -0.126 175.886 176.094 -0.136 0.000 1.021 271 V CA -0.829 61.378 62.300 -0.154 0.000 0.838 271 V CB 1.120 32.845 31.823 -0.164 0.000 0.999 271 V HN 0.710 nan 8.190 nan 0.000 0.447 272 L N 6.709 127.833 121.223 -0.165 0.000 2.315 272 L HA 0.519 4.859 4.340 -0.001 0.000 0.283 272 L C -0.368 176.456 176.870 -0.077 0.000 1.089 272 L CA 0.548 55.332 54.840 -0.092 0.000 0.833 272 L CB 0.530 42.542 42.059 -0.077 0.000 1.170 272 L HN 0.671 nan 8.230 nan 0.000 0.442 273 I N 4.508 125.104 120.570 0.044 0.000 2.498 273 I HA 0.696 4.865 4.170 -0.001 0.000 0.290 273 I C 0.116 176.323 176.117 0.150 0.000 1.032 273 I CA -0.359 61.051 61.300 0.183 0.000 1.073 273 I CB 1.492 39.638 38.000 0.244 0.000 1.251 273 I HN 0.660 nan 8.210 nan 0.000 0.426 274 G N 6.066 114.955 108.800 0.148 0.000 2.509 274 G HA2 0.592 4.552 3.960 -0.001 0.000 0.328 274 G HA3 0.592 4.552 3.960 -0.001 0.000 0.328 274 G C -2.955 171.972 174.900 0.044 0.000 1.194 274 G CA -1.682 43.461 45.100 0.073 0.000 0.967 274 G HN 0.380 nan 8.290 nan 0.000 0.488 275 P HA 0.164 nan 4.420 nan 0.000 0.262 275 P C 1.024 178.357 177.300 0.056 0.000 1.182 275 P CA 1.749 64.850 63.100 0.002 0.000 0.761 275 P CB 0.948 32.655 31.700 0.012 0.000 0.795 276 G N 2.063 110.885 108.800 0.037 0.000 2.268 276 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.240 276 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.240 276 G C 0.135 175.058 174.900 0.037 0.000 1.010 276 G CA -0.293 44.925 45.100 0.197 0.000 0.618 276 G HN 0.547 nan 8.290 nan 0.000 0.516 277 E N 0.414 120.599 120.200 -0.026 0.000 2.373 277 E HA 0.597 4.947 4.350 -0.001 0.000 0.263 277 E C 0.192 176.664 176.600 -0.214 0.000 1.073 277 E CA -0.117 56.231 56.400 -0.087 0.000 0.894 277 E CB 0.546 30.228 29.700 -0.030 0.000 1.008 277 E HN 0.290 nan 8.360 nan 0.000 0.420 278 R N 1.245 121.581 120.500 -0.272 0.000 2.621 278 R HA 0.406 4.745 4.340 -0.001 0.000 0.292 278 R C -1.523 174.572 176.300 -0.342 0.000 0.969 278 R CA -0.549 55.411 56.100 -0.233 0.000 0.887 278 R CB 1.037 31.251 30.300 -0.143 0.000 1.180 278 R HN 0.421 nan 8.270 nan 0.000 0.450 279 Y N 0.416 120.728 120.300 0.019 0.000 2.373 279 Y HA 0.328 4.878 4.550 -0.001 0.000 0.336 279 Y C -0.643 175.299 175.900 0.070 0.000 0.979 279 Y CA -1.048 57.093 58.100 0.069 0.000 1.080 279 Y CB 2.056 40.547 38.460 0.052 0.000 1.190 279 Y HN 0.487 nan 8.280 nan 0.000 0.446 280 D N 2.658 123.228 120.400 0.284 0.000 2.317 280 D HA 0.415 5.055 4.640 -0.001 0.000 0.234 280 D C -0.907 175.541 176.300 0.246 0.000 1.112 280 D CA -0.085 54.047 54.000 0.219 0.000 0.840 280 D CB 1.466 42.371 40.800 0.175 0.000 1.078 280 D HN 0.125 nan 8.370 nan 0.000 0.486 281 V N 3.801 123.808 119.914 0.155 0.000 2.370 281 V HA 0.384 4.504 4.120 -0.001 0.000 0.283 281 V C 0.305 176.452 176.094 0.090 0.000 1.023 281 V CA -0.733 61.633 62.300 0.110 0.000 0.857 281 V CB 1.192 33.048 31.823 0.054 0.000 0.985 281 V HN 0.395 nan 8.190 nan 0.000 0.443 282 I N 5.948 126.575 120.570 0.096 0.000 2.359 282 I HA 0.489 4.658 4.170 -0.001 0.000 0.294 282 I C -0.571 175.571 176.117 0.041 0.000 0.987 282 I CA -0.060 61.287 61.300 0.079 0.000 1.225 282 I CB 1.527 39.594 38.000 0.111 0.000 1.366 282 I HN 0.415 nan 8.210 nan 0.000 0.466 283 L N 6.594 127.827 121.223 0.015 0.000 2.406 283 L HA 0.450 4.789 4.340 -0.001 0.000 0.272 283 L C -0.671 176.205 176.870 0.010 0.000 0.980 283 L CA -0.652 54.183 54.840 -0.008 0.000 0.831 283 L CB 1.408 43.410 42.059 -0.095 0.000 1.253 283 L HN 0.444 nan 8.230 nan 0.000 0.406 284 N N 4.447 123.181 118.700 0.056 0.000 2.411 284 N HA 0.254 4.993 4.740 -0.001 0.000 0.259 284 N C -0.388 175.214 175.510 0.153 0.000 1.103 284 N CA -0.215 52.884 53.050 0.082 0.000 0.954 284 N CB 1.140 39.672 38.487 0.076 0.000 1.085 284 N HN 0.454 nan 8.380 nan 0.000 0.485 285 M N 2.416 122.096 119.600 0.133 0.000 3.011 285 M HA 0.041 4.521 4.480 -0.001 0.000 0.292 285 M C 0.348 176.878 176.300 0.383 0.000 1.440 285 M CA -0.124 55.330 55.300 0.257 0.000 1.552 285 M CB -0.765 31.833 32.600 -0.004 0.000 1.187 285 M HN 0.398 nan 8.290 nan 0.000 0.520 286 D N 0.176 120.782 120.400 0.343 0.000 2.501 286 D HA 0.064 4.703 4.640 -0.001 0.000 0.224 286 D C -0.064 176.283 176.300 0.078 0.000 1.202 286 D CA -0.154 53.956 54.000 0.184 0.000 0.829 286 D CB 0.043 40.897 40.800 0.089 0.000 1.023 286 D HN 0.525 nan 8.370 nan 0.000 0.499 287 N N 0.743 119.473 118.700 0.051 0.000 2.722 287 N HA 0.198 4.937 4.740 -0.001 0.000 0.242 287 N C -2.944 172.282 175.510 -0.473 0.000 1.398 287 N CA -1.266 51.666 53.050 -0.196 0.000 0.755 287 N CB 1.192 39.416 38.487 -0.438 0.000 1.268 287 N HN -0.242 nan 8.380 nan 0.000 0.522 288 P HA 0.162 nan 4.420 nan 0.000 0.262 288 P C 0.095 177.176 177.300 -0.366 0.000 1.182 288 P CA 0.584 63.132 63.100 -0.921 0.000 0.761 288 P CB 1.018 32.554 31.700 -0.273 0.000 0.795 289 G N 1.924 110.512 108.800 -0.353 0.000 2.321 289 G HA2 0.382 4.341 3.960 -0.001 0.000 0.296 289 G HA3 0.382 4.341 3.960 -0.001 0.000 0.296 289 G C -2.118 172.405 174.900 -0.628 0.000 1.287 289 G CA -0.788 43.973 45.100 -0.565 0.000 0.846 289 G HN 0.375 nan 8.290 nan 0.000 0.508 290 L N -0.099 120.563 121.223 -0.936 0.000 2.305 290 L HA 0.641 4.980 4.340 -0.001 0.000 0.284 290 L C -1.244 175.221 176.870 -0.674 0.000 1.013 290 L CA -0.430 54.045 54.840 -0.608 0.000 0.819 290 L CB 1.606 43.330 42.059 -0.559 0.000 1.227 290 L HN 0.573 nan 8.230 nan 0.000 0.417 291 W N 3.826 125.165 121.300 0.065 0.000 2.715 291 W HA 0.504 5.164 4.660 -0.001 0.000 0.331 291 W C -0.261 176.230 176.519 -0.046 0.000 1.031 291 W CA -0.872 56.509 57.345 0.060 0.000 1.237 291 W CB 1.704 31.291 29.460 0.212 0.000 1.378 291 W HN 0.178 nan 8.180 nan 0.000 0.454 292 M N 4.714 124.291 119.600 -0.039 0.000 2.245 292 M HA 0.269 4.749 4.480 -0.001 0.000 0.344 292 M C -0.282 175.984 176.300 -0.056 0.000 1.170 292 M CA -0.465 54.703 55.300 -0.221 0.000 1.135 292 M CB 0.325 32.553 32.600 -0.620 0.000 1.574 292 M HN 0.557 nan 8.290 nan 0.000 0.452 293 I N 4.400 124.981 120.570 0.018 0.000 2.466 293 I HA 0.588 4.757 4.170 -0.001 0.000 0.289 293 I C -1.159 175.014 176.117 0.092 0.000 1.026 293 I CA -0.253 61.058 61.300 0.018 0.000 1.078 293 I CB 1.172 39.166 38.000 -0.010 0.000 1.249 293 I HN 0.940 nan 8.210 nan 0.000 0.429 294 H N 3.145 122.224 119.070 0.016 0.000 3.014 294 H HA 0.452 5.008 4.556 -0.001 0.000 0.337 294 H C -1.689 173.700 175.328 0.101 0.000 1.320 294 H CA -1.030 55.034 56.048 0.027 0.000 1.128 294 H CB 0.783 30.512 29.762 -0.056 0.000 1.862 294 H HN 0.401 nan 8.280 nan 0.000 0.536 295 D N -0.006 120.506 120.400 0.187 0.000 2.383 295 D HA -0.013 4.626 4.640 -0.001 0.000 0.252 295 D C 0.366 176.804 176.300 0.230 0.000 1.166 295 D CA 0.266 54.381 54.000 0.191 0.000 0.879 295 D CB 0.488 41.451 40.800 0.272 0.000 1.164 295 D HN 0.707 nan 8.370 nan 0.000 0.462 296 H N 3.104 122.216 119.070 0.069 0.000 2.539 296 H HA 0.038 4.594 4.556 -0.001 0.000 0.267 296 H C 0.168 175.499 175.328 0.004 0.000 0.982 296 H CA 0.125 56.215 56.048 0.071 0.000 1.146 296 H CB 0.418 30.158 29.762 -0.038 0.000 1.382 296 H HN 0.194 nan 8.280 nan 0.000 0.577 297 V N 1.971 121.918 119.914 0.055 0.000 2.415 297 V HA 0.030 4.149 4.120 -0.001 0.000 0.267 297 V C 0.686 176.673 176.094 -0.179 0.000 1.042 297 V CA -0.302 61.909 62.300 -0.149 0.000 1.000 297 V CB 0.761 32.341 31.823 -0.404 0.000 1.015 297 V HN 0.115 nan 8.190 nan 0.000 0.478 298 D N 4.028 124.361 120.400 -0.113 0.000 2.178 298 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 298 D C 2.138 178.380 176.300 -0.096 0.000 0.980 298 D CA 2.024 55.972 54.000 -0.086 0.000 0.842 298 D CB -0.099 40.664 40.800 -0.060 0.000 0.948 298 D HN 0.918 nan 8.370 nan 0.000 0.472 299 T N -2.529 111.933 114.554 -0.153 0.000 3.098 299 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 299 T C 1.286 175.885 174.700 -0.168 0.000 1.145 299 T CA 0.737 62.777 62.100 -0.101 0.000 1.092 299 T CB -0.582 68.255 68.868 -0.052 0.000 0.908 299 T HN 0.413 nan 8.240 nan 0.000 0.526 300 H N 0.920 119.774 119.070 -0.360 0.000 2.529 300 H HA 0.186 4.741 4.556 -0.001 0.000 0.277 300 H C 1.285 176.524 175.328 -0.147 0.000 1.004 300 H CA 0.493 56.171 56.048 -0.616 0.000 1.167 300 H CB 0.426 29.951 29.762 -0.394 0.000 1.445 300 H HN 0.524 nan 8.280 nan 0.000 0.554 301 T N -1.042 113.543 114.554 0.051 0.000 3.248 301 T HA 0.100 4.450 4.350 -0.001 0.000 0.271 301 T C 0.487 175.240 174.700 0.088 0.000 1.005 301 T CA -0.543 61.599 62.100 0.070 0.000 0.902 301 T CB -0.119 68.735 68.868 -0.025 0.000 1.102 301 T HN 0.171 nan 8.240 nan 0.000 0.548 302 T N -0.239 114.403 114.554 0.147 0.000 2.893 302 T HA 0.610 4.959 4.350 -0.001 0.000 0.291 302 T C -0.954 173.816 174.700 0.118 0.000 1.028 302 T CA -0.979 61.193 62.100 0.120 0.000 0.995 302 T CB 1.527 70.450 68.868 0.091 0.000 1.051 302 T HN 0.011 nan 8.240 nan 0.000 0.470 303 N N 1.609 120.327 118.700 0.030 0.000 2.546 303 N HA 0.523 5.263 4.740 -0.001 0.000 0.238 303 N C 1.179 176.509 175.510 -0.299 0.000 0.984 303 N CA 0.675 53.650 53.050 -0.125 0.000 0.935 303 N CB 0.940 39.498 38.487 0.118 0.000 1.122 303 N HN 1.220 nan 8.380 nan 0.000 0.510 304 G N 3.576 111.946 108.800 -0.717 0.000 2.596 304 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.304 304 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.304 304 G C 0.252 175.085 174.900 -0.112 0.000 1.189 304 G CA 0.897 45.776 45.100 -0.369 0.000 0.986 304 G HN 0.629 nan 8.290 nan 0.000 0.548 305 D N 1.023 121.402 120.400 -0.034 0.000 2.368 305 D HA 0.402 5.041 4.640 -0.001 0.000 0.218 305 D C 0.587 176.895 176.300 0.013 0.000 1.112 305 D CA 0.210 54.212 54.000 0.004 0.000 0.834 305 D CB 0.252 41.062 40.800 0.016 0.000 0.953 305 D HN 0.506 nan 8.370 nan 0.000 0.505 306 K N 1.974 122.382 120.400 0.013 0.000 2.183 306 K HA 0.397 4.716 4.320 -0.001 0.000 0.274 306 K C -2.309 174.314 176.600 0.038 0.000 1.009 306 K CA -1.979 54.325 56.287 0.030 0.000 0.888 306 K CB 1.251 33.777 32.500 0.043 0.000 1.078 306 K HN 0.009 nan 8.250 nan 0.000 0.459 307 P HA 0.065 nan 4.420 nan 0.000 0.275 307 P C -0.926 176.404 177.300 0.051 0.000 1.266 307 P CA -0.098 63.020 63.100 0.029 0.000 0.793 307 P CB 0.335 32.041 31.700 0.010 0.000 1.074 308 D N -2.038 118.381 120.400 0.032 0.000 2.718 308 D HA -0.111 4.529 4.640 -0.001 0.000 0.242 308 D C 0.607 177.034 176.300 0.212 0.000 1.123 308 D CA 1.540 55.575 54.000 0.058 0.000 0.690 308 D CB -1.770 39.075 40.800 0.076 0.000 1.059 308 D HN 0.696 nan 8.370 nan 0.000 0.429 309 G N -1.683 107.228 108.800 0.185 0.000 3.085 309 G HA2 0.834 4.794 3.960 -0.001 0.000 0.264 309 G HA3 0.834 4.794 3.960 -0.001 0.000 0.264 309 G C 0.645 175.713 174.900 0.280 0.000 1.206 309 G CA 0.583 45.863 45.100 0.299 0.000 0.809 309 G HN 0.931 nan 8.290 nan 0.000 0.592 310 G N -0.560 108.438 108.800 0.329 0.000 2.547 310 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.271 310 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.271 310 G C 0.122 175.223 174.900 0.334 0.000 1.209 310 G CA 0.211 45.528 45.100 0.361 0.000 0.959 310 G HN 1.084 nan 8.290 nan 0.000 0.563 311 I N 1.388 122.128 120.570 0.283 0.000 2.278 311 I HA 0.557 4.726 4.170 -0.001 0.000 0.296 311 I C 0.568 176.807 176.117 0.205 0.000 1.121 311 I CA 0.481 61.926 61.300 0.242 0.000 1.267 311 I CB 0.271 38.376 38.000 0.176 0.000 1.447 311 I HN 0.639 nan 8.210 nan 0.000 0.509 312 M N 5.808 125.542 119.600 0.225 0.000 2.389 312 M HA 0.366 4.846 4.480 -0.001 0.000 0.291 312 M C -1.171 175.262 176.300 0.221 0.000 1.128 312 M CA -0.057 55.295 55.300 0.086 0.000 0.942 312 M CB 2.085 34.541 32.600 -0.240 0.000 1.783 312 M HN 0.413 nan 8.290 nan 0.000 0.501 313 T N 1.038 115.699 114.554 0.177 0.000 2.626 313 T HA 0.859 5.208 4.350 -0.001 0.000 0.299 313 T C -1.378 173.433 174.700 0.185 0.000 1.181 313 T CA 0.294 62.615 62.100 0.367 0.000 1.053 313 T CB 1.764 70.990 68.868 0.597 0.000 1.566 313 T HN 0.938 nan 8.240 nan 0.000 0.486 314 T N -0.225 114.547 114.554 0.363 0.000 2.906 314 T HA 0.777 5.126 4.350 -0.001 0.000 0.295 314 T C -0.878 173.993 174.700 0.284 0.000 1.075 314 T CA -0.742 61.524 62.100 0.276 0.000 1.005 314 T CB 0.979 70.045 68.868 0.330 0.000 1.136 314 T HN 0.532 nan 8.240 nan 0.000 0.498 315 I N 1.485 122.196 120.570 0.235 0.000 2.336 315 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 315 I C 0.030 176.302 176.117 0.260 0.000 0.991 315 I CA -0.611 60.808 61.300 0.198 0.000 1.227 315 I CB 1.483 39.587 38.000 0.173 0.000 1.366 315 I HN 0.676 nan 8.210 nan 0.000 0.466 316 E N 5.865 126.179 120.200 0.190 0.000 2.155 316 E HA 0.346 4.696 4.350 -0.001 0.000 0.264 316 E C -1.492 175.198 176.600 0.149 0.000 0.886 316 E CA -0.648 55.856 56.400 0.173 0.000 0.752 316 E CB 1.649 31.444 29.700 0.158 0.000 1.133 316 E HN 0.395 nan 8.360 nan 0.000 0.414 317 Y N 1.931 122.281 120.300 0.084 0.000 2.304 317 Y HA -0.005 4.544 4.550 -0.001 0.000 0.328 317 Y C 1.813 177.743 175.900 0.050 0.000 1.123 317 Y CA -0.146 58.009 58.100 0.092 0.000 1.218 317 Y CB 1.003 39.544 38.460 0.136 0.000 1.207 317 Y HN 0.641 nan 8.280 nan 0.000 0.495 318 E N 0.355 120.652 120.200 0.161 0.000 2.204 318 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 318 E C 0.849 177.516 176.600 0.111 0.000 0.990 318 E CA 1.592 58.051 56.400 0.097 0.000 0.821 318 E CB 0.009 29.739 29.700 0.050 0.000 0.750 318 E HN 0.738 nan 8.360 nan 0.000 0.477 319 E N 0.853 121.149 120.200 0.160 0.000 2.118 319 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 319 E C 2.246 178.899 176.600 0.089 0.000 0.992 319 E CA 1.969 58.441 56.400 0.119 0.000 0.804 319 E CB -0.090 29.691 29.700 0.134 0.000 0.741 319 E HN 0.479 nan 8.360 nan 0.000 0.458 320 V N -3.679 116.298 119.914 0.104 0.000 3.174 320 V HA 0.362 4.482 4.120 -0.001 0.000 0.254 320 V C 1.145 177.331 176.094 0.154 0.000 1.120 320 V CA 0.328 62.687 62.300 0.098 0.000 1.114 320 V CB -0.803 31.036 31.823 0.027 0.000 0.756 320 V HN 0.240 nan 8.190 nan 0.000 0.467 321 G N 1.681 110.544 108.800 0.105 0.000 2.877 321 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.279 321 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.279 321 G C 0.132 175.089 174.900 0.095 0.000 1.431 321 G CA 0.205 45.338 45.100 0.055 0.000 0.883 321 G HN 1.451 nan 8.290 nan 0.000 0.547 322 I N -3.515 117.083 120.570 0.046 0.000 4.082 322 I HA 0.388 4.558 4.170 -0.001 0.000 0.337 322 I C 0.612 176.783 176.117 0.089 0.000 1.352 322 I CA 0.347 61.748 61.300 0.167 0.000 1.097 322 I CB 0.800 38.987 38.000 0.312 0.000 1.048 322 I HN 0.281 nan 8.210 nan 0.000 0.393 323 D N 3.029 123.296 120.400 -0.221 0.000 2.600 323 D HA 0.111 4.751 4.640 -0.001 0.000 0.226 323 D C -0.500 175.437 176.300 -0.605 0.000 1.119 323 D CA 0.322 54.145 54.000 -0.295 0.000 1.051 323 D CB -0.163 40.492 40.800 -0.243 0.000 1.106 323 D HN 0.362 nan 8.370 nan 0.000 0.491 324 H N 2.345 121.300 119.070 -0.191 0.000 2.667 324 H HA 0.201 4.757 4.556 -0.001 0.000 0.353 324 H C -1.714 173.330 175.328 -0.474 0.000 1.072 324 H CA -1.561 54.188 56.048 -0.497 0.000 1.214 324 H CB 2.134 31.335 29.762 -0.934 0.000 1.600 324 H HN 0.143 nan 8.280 nan 0.000 0.527 325 P HA -0.143 nan 4.420 nan 0.000 0.220 325 P C 1.245 178.520 177.300 -0.042 0.000 1.148 325 P CA 1.144 64.171 63.100 -0.122 0.000 0.803 325 P CB -0.122 31.557 31.700 -0.035 0.000 0.782 326 F N -2.642 117.388 119.950 0.132 0.000 2.615 326 F HA 0.174 4.700 4.527 -0.001 0.000 0.297 326 F C 1.298 177.189 175.800 0.152 0.000 1.124 326 F CA -0.949 57.112 58.000 0.103 0.000 1.451 326 F CB -1.497 37.539 39.000 0.060 0.000 1.103 326 F HN -0.234 nan 8.300 nan 0.000 0.569 327 Y N 1.466 121.773 120.300 0.012 0.000 2.436 327 Y HA 0.225 4.774 4.550 -0.001 0.000 0.336 327 Y C 1.543 177.502 175.900 0.098 0.000 1.049 327 Y CA -0.737 57.426 58.100 0.106 0.000 1.294 327 Y CB 1.448 39.944 38.460 0.060 0.000 1.179 327 Y HN -0.050 nan 8.280 nan 0.000 0.520 328 V N 8.186 127.939 119.914 -0.269 0.000 2.380 328 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 328 V C 0.680 176.577 176.094 -0.328 0.000 1.063 328 V CA 1.779 63.893 62.300 -0.309 0.000 1.055 328 V CB -0.287 31.354 31.823 -0.303 0.000 0.657 328 V HN 0.876 nan 8.190 nan 0.000 0.455 329 W N 0.897 121.568 121.300 -1.049 0.000 3.015 329 W HA 0.331 4.991 4.660 -0.001 0.000 0.429 329 W C 1.888 178.197 176.519 -0.349 0.000 0.976 329 W CA -0.462 56.490 57.345 -0.656 0.000 2.086 329 W CB -0.410 28.752 29.460 -0.497 0.000 1.125 329 W HN 0.461 nan 8.180 nan 0.000 0.721 330 K N -0.562 119.823 120.400 -0.024 0.000 2.147 330 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 330 K C 0.280 176.933 176.600 0.088 0.000 1.049 330 K CA 1.563 57.950 56.287 0.168 0.000 0.936 330 K CB 0.001 32.578 32.500 0.129 0.000 0.722 330 K HN -0.120 nan 8.250 nan 0.000 0.446 331 D N 0.871 121.295 120.400 0.040 0.000 2.501 331 D HA 0.077 4.717 4.640 -0.001 0.000 0.226 331 D C -0.470 175.819 176.300 -0.018 0.000 1.198 331 D CA -0.025 53.981 54.000 0.011 0.000 0.830 331 D CB 0.461 41.261 40.800 0.000 0.000 1.014 331 D HN 0.115 nan 8.370 nan 0.000 0.496 332 K N 1.698 122.080 120.400 -0.031 0.000 2.298 332 K HA 0.083 4.402 4.320 -0.001 0.000 0.280 332 K C 0.285 176.817 176.600 -0.113 0.000 1.032 332 K CA -0.231 55.967 56.287 -0.148 0.000 0.958 332 K CB 0.977 33.259 32.500 -0.364 0.000 0.978 332 K HN -0.236 nan 8.250 nan 0.000 0.472 333 K N 4.686 125.000 120.400 -0.143 0.000 2.292 333 K HA 0.054 4.373 4.320 -0.001 0.000 0.290 333 K C -0.121 176.409 176.600 -0.116 0.000 1.083 333 K CA -0.187 56.040 56.287 -0.099 0.000 0.918 333 K CB -0.122 32.308 32.500 -0.115 0.000 1.089 333 K HN 0.431 nan 8.250 nan 0.000 0.473 334 F N 3.544 123.390 119.950 -0.173 0.000 2.495 334 F HA 0.038 4.565 4.527 -0.001 0.000 0.365 334 F C -0.064 175.648 175.800 -0.146 0.000 1.090 334 F CA -0.349 57.549 58.000 -0.170 0.000 1.235 334 F CB 0.651 39.597 39.000 -0.089 0.000 1.119 334 F HN 0.082 nan 8.300 nan 0.000 0.562 335 V N 8.267 127.589 119.914 -0.986 0.000 2.313 335 V HA 0.294 4.414 4.120 -0.001 0.000 0.278 335 V C -2.095 173.348 176.094 -1.085 0.000 1.017 335 V CA -1.869 59.957 62.300 -0.789 0.000 0.823 335 V CB 0.972 32.481 31.823 -0.523 0.000 1.010 335 V HN 0.649 nan 8.190 nan 0.000 0.443 336 P HA 0.241 nan 4.420 nan 0.000 0.272 336 P C 0.257 177.407 177.300 -0.251 0.000 1.223 336 P CA 0.248 63.125 63.100 -0.373 0.000 0.784 336 P CB 0.399 32.067 31.700 -0.053 0.000 0.923 337 D N -0.424 119.911 120.400 -0.109 0.000 3.077 337 D HA -0.236 4.403 4.640 -0.001 0.000 0.212 337 D C 0.296 176.427 176.300 -0.282 0.000 1.125 337 D CA 0.541 54.459 54.000 -0.136 0.000 0.970 337 D CB -1.914 38.786 40.800 -0.168 0.000 1.110 337 D HN 0.388 nan 8.370 nan 0.000 0.419 338 F N -0.338 119.373 119.950 -0.398 0.000 2.451 338 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 338 F C 0.981 176.575 175.800 -0.343 0.000 1.101 338 F CA 1.019 58.722 58.000 -0.495 0.000 1.436 338 F CB 0.049 38.699 39.000 -0.584 0.000 1.074 338 F HN 0.101 nan 8.300 nan 0.000 0.553 339 Y N -1.899 118.447 120.300 0.076 0.000 2.696 339 Y HA 0.198 4.748 4.550 -0.001 0.000 0.260 339 Y C -0.231 175.760 175.900 0.152 0.000 1.165 339 Y CA -1.020 57.153 58.100 0.121 0.000 1.189 339 Y CB -0.853 37.851 38.460 0.407 0.000 1.180 339 Y HN 0.029 nan 8.280 nan 0.000 0.538 340 Y N 0.230 120.625 120.300 0.160 0.000 4.324 340 Y HA -0.362 4.187 4.550 -0.001 0.000 0.224 340 Y C 1.946 177.824 175.900 -0.036 0.000 1.113 340 Y CA 0.700 58.840 58.100 0.068 0.000 1.887 340 Y CB -1.500 37.019 38.460 0.097 0.000 1.602 340 Y HN 0.452 nan 8.280 nan 0.000 0.654 341 E N 0.159 120.392 120.200 0.055 0.000 2.204 341 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 341 E C 1.286 177.826 176.600 -0.099 0.000 0.989 341 E CA 1.718 58.017 56.400 -0.168 0.000 0.824 341 E CB 0.037 29.430 29.700 -0.512 0.000 0.756 341 E HN 0.584 nan 8.360 nan 0.000 0.477 342 E N 0.978 121.161 120.200 -0.027 0.000 2.140 342 E HA 0.065 4.414 4.350 -0.001 0.000 0.191 342 E C 2.196 178.763 176.600 -0.055 0.000 0.973 342 E CA 0.650 57.033 56.400 -0.029 0.000 0.829 342 E CB -0.132 29.560 29.700 -0.012 0.000 0.781 342 E HN 0.188 nan 8.360 nan 0.000 0.466 343 S N 1.312 116.991 115.700 -0.034 0.000 2.402 343 S HA -0.022 4.448 4.470 -0.001 0.000 0.229 343 S C 2.071 176.538 174.600 -0.222 0.000 1.021 343 S CA 0.473 58.575 58.200 -0.162 0.000 0.974 343 S CB -0.146 63.058 63.200 0.006 0.000 0.800 343 S HN 0.165 nan 8.310 nan 0.000 0.484 344 L N 0.870 122.026 121.223 -0.112 0.000 2.191 344 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 344 L C 2.025 178.903 176.870 0.013 0.000 1.103 344 L CA 1.124 55.887 54.840 -0.129 0.000 0.769 344 L CB -0.304 41.641 42.059 -0.190 0.000 0.908 344 L HN 0.239 nan 8.230 nan 0.000 0.438 345 K N -0.419 119.966 120.400 -0.025 0.000 2.365 345 K HA 0.009 4.329 4.320 -0.001 0.000 0.197 345 K C 0.554 177.156 176.600 0.004 0.000 1.042 345 K CA 0.337 56.625 56.287 0.003 0.000 0.987 345 K CB 0.142 32.633 32.500 -0.015 0.000 0.779 345 K HN 0.244 nan 8.250 nan 0.000 0.484 346 K N 1.379 121.750 120.400 -0.047 0.000 2.118 346 K HA 0.056 4.376 4.320 -0.001 0.000 0.240 346 K C -0.228 176.415 176.600 0.072 0.000 1.035 346 K CA -0.577 55.687 56.287 -0.039 0.000 0.899 346 K CB 0.375 32.752 32.500 -0.206 0.000 1.085 346 K HN -0.052 nan 8.250 nan 0.000 0.498 347 D N 1.350 121.815 120.400 0.109 0.000 2.449 347 D HA -0.021 4.618 4.640 -0.001 0.000 0.236 347 D C 0.366 176.772 176.300 0.178 0.000 1.149 347 D CA 0.256 54.322 54.000 0.109 0.000 0.878 347 D CB 0.397 41.250 40.800 0.089 0.000 1.198 347 D HN 0.226 nan 8.370 nan 0.000 0.446 348 L N 0.995 122.244 121.223 0.043 0.000 2.506 348 L HA 0.293 4.633 4.340 -0.001 0.000 0.281 348 L C 1.464 178.346 176.870 0.020 0.000 1.228 348 L CA 0.564 55.391 54.840 -0.021 0.000 0.850 348 L CB 0.010 41.995 42.059 -0.123 0.000 1.110 348 L HN 0.653 nan 8.230 nan 0.000 0.496 349 G N 2.433 111.208 108.800 -0.042 0.000 2.339 349 G HA2 0.079 4.039 3.960 -0.001 0.000 0.275 349 G HA3 0.079 4.039 3.960 -0.001 0.000 0.275 349 G C -1.608 172.928 174.900 -0.608 0.000 1.323 349 G CA -0.693 44.339 45.100 -0.113 0.000 0.927 349 G HN 0.490 nan 8.290 nan 0.000 0.486 350 M N 1.373 120.460 119.600 -0.854 0.000 2.238 350 M HA 0.602 5.081 4.480 -0.001 0.000 0.350 350 M C -1.100 174.804 176.300 -0.660 0.000 1.138 350 M CA -0.759 54.009 55.300 -0.886 0.000 1.040 350 M CB 1.037 33.015 32.600 -1.037 0.000 1.639 350 M HN 0.621 nan 8.290 nan 0.000 0.451 351 H N 4.046 123.038 119.070 -0.130 0.000 2.708 351 H HA 0.379 4.935 4.556 -0.001 0.000 0.320 351 H C -0.899 174.477 175.328 0.080 0.000 0.991 351 H CA -0.789 55.251 56.048 -0.013 0.000 1.243 351 H CB 0.746 30.507 29.762 -0.002 0.000 1.446 351 H HN 0.676 nan 8.280 nan 0.000 0.502 352 N N 0.995 119.814 118.700 0.198 0.000 2.467 352 N HA 0.075 4.814 4.740 -0.001 0.000 0.262 352 N C 0.119 175.772 175.510 0.239 0.000 1.234 352 N CA 0.018 53.197 53.050 0.216 0.000 0.952 352 N CB 1.505 40.077 38.487 0.142 0.000 1.158 352 N HN 0.444 nan 8.380 nan 0.000 0.463 353 S N -0.272 115.557 115.700 0.216 0.000 2.557 353 S HA 0.285 4.755 4.470 -0.001 0.000 0.291 353 S C 0.521 175.104 174.600 -0.028 0.000 1.116 353 S CA -0.745 57.488 58.200 0.054 0.000 0.992 353 S CB 1.040 64.189 63.200 -0.084 0.000 1.028 353 S HN 0.423 nan 8.310 nan 0.000 0.484 354 K N 2.710 123.058 120.400 -0.087 0.000 2.217 354 K HA 0.016 4.336 4.320 -0.001 0.000 0.202 354 K C 1.742 178.252 176.600 -0.151 0.000 1.051 354 K CA 1.033 57.268 56.287 -0.086 0.000 0.952 354 K CB -0.135 32.321 32.500 -0.074 0.000 0.736 354 K HN 0.526 nan 8.250 nan 0.000 0.453 355 V N 0.651 120.380 119.914 -0.308 0.000 2.343 355 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 355 V C 1.604 177.529 176.094 -0.280 0.000 1.051 355 V CA 1.685 63.739 62.300 -0.411 0.000 1.036 355 V CB -0.446 30.936 31.823 -0.735 0.000 0.654 355 V HN 0.180 nan 8.190 nan 0.000 0.451 356 F N -0.140 119.757 119.950 -0.089 0.000 2.776 356 F HA 0.304 4.830 4.527 -0.001 0.000 0.300 356 F C 1.172 176.936 175.800 -0.059 0.000 1.116 356 F CA -0.772 57.175 58.000 -0.088 0.000 1.375 356 F CB -0.438 38.485 39.000 -0.129 0.000 1.109 356 F HN 0.017 nan 8.300 nan 0.000 0.585 357 K N 1.109 121.565 120.400 0.092 0.000 2.412 357 K HA 0.374 4.693 4.320 -0.001 0.000 0.281 357 K C 0.789 177.401 176.600 0.020 0.000 1.027 357 K CA 0.087 56.405 56.287 0.052 0.000 0.989 357 K CB 0.333 32.848 32.500 0.025 0.000 0.935 357 K HN 0.244 nan 8.250 nan 0.000 0.475 358 G N 2.911 111.713 108.800 0.004 0.000 2.702 358 G HA2 0.255 4.214 3.960 -0.001 0.000 0.254 358 G HA3 0.255 4.214 3.960 -0.001 0.000 0.254 358 G C -1.055 173.826 174.900 -0.031 0.000 1.380 358 G CA -0.561 44.525 45.100 -0.024 0.000 1.042 358 G HN 0.681 nan 8.290 nan 0.000 0.557 359 E N 0.611 120.782 120.200 -0.048 0.000 2.166 359 E HA 0.311 4.660 4.350 -0.001 0.000 0.275 359 E C -2.467 174.097 176.600 -0.059 0.000 0.941 359 E CA -1.604 54.767 56.400 -0.048 0.000 0.784 359 E CB 2.198 31.866 29.700 -0.054 0.000 1.115 359 E HN 0.131 nan 8.360 nan 0.000 0.399 360 P HA 0.045 nan 4.420 nan 0.000 0.269 360 P C -0.549 176.714 177.300 -0.063 0.000 1.209 360 P CA 0.364 63.438 63.100 -0.043 0.000 0.776 360 P CB 0.650 32.339 31.700 -0.019 0.000 0.876 361 I N 0.000 120.522 120.570 -0.080 0.000 2.984 361 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 361 I CA 0.000 61.248 61.300 -0.088 0.000 1.566 361 I CB 0.000 37.873 38.000 -0.211 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494