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 1kbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILLFGKTG QVGWELQRSL APVGNLIALD VHSKEFCGDF SNPKGVAETV DATA SEQUENCE RKLRPDVIVN AAAHTAVDKA ESEPELAQLL NATSVEAIAK AANETGAWVV DATA SEQUENCE HYSTDYVFPG TGDIPWQETD ATSPLNVYGK TKLAGEKALQ DNCPKHLIFR DATA SEQUENCE TSWVYAGKGN NFAKTMLRLA KERQTLSVIN DQYGAPTGAE LLADCTAHAI DATA SEQUENCE RVALNKPEVA GLYHLVAGGT TTWHDYAALV FDEARKAGIT LALTELNAVP DATA SEQUENCE TSAYPTPASR PGNSRLNTEK FQRNFDLILP QWELGVKRML TEMFTTTT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 3.300 121.996 118.700 -0.006 0.000 2.479 2 N HA 0.748 5.498 4.740 0.016 0.000 0.285 2 N C -1.390 174.104 175.510 -0.027 0.000 1.075 2 N CA -0.083 52.953 53.050 -0.023 0.000 0.967 2 N CB 1.443 39.917 38.487 -0.021 0.000 1.137 2 N HN 0.667 nan 8.380 nan 0.000 0.472 3 I N 1.593 122.132 120.570 -0.052 0.000 2.509 3 I HA 0.337 4.517 4.170 0.016 0.000 0.293 3 I C -0.972 175.082 176.117 -0.106 0.000 1.020 3 I CA -1.048 60.218 61.300 -0.057 0.000 1.088 3 I CB 2.054 40.022 38.000 -0.054 0.000 1.267 3 I HN 0.159 nan 8.210 nan 0.000 0.430 4 L N 7.420 128.567 121.223 -0.127 0.000 2.325 4 L HA 0.613 4.963 4.340 0.016 0.000 0.281 4 L C -1.466 175.234 176.870 -0.284 0.000 1.004 4 L CA -0.500 54.186 54.840 -0.257 0.000 0.823 4 L CB 1.552 43.429 42.059 -0.302 0.000 1.236 4 L HN 0.521 nan 8.230 nan 0.000 0.415 5 L N 5.551 126.595 121.223 -0.299 0.000 2.325 5 L HA 0.643 4.993 4.340 0.016 0.000 0.281 5 L C -1.412 175.327 176.870 -0.218 0.000 1.004 5 L CA 0.099 54.834 54.840 -0.176 0.000 0.823 5 L CB 0.982 42.993 42.059 -0.080 0.000 1.236 5 L HN 0.497 nan 8.230 nan 0.000 0.415 6 F N 3.524 123.533 119.950 0.098 0.000 2.432 6 F HA 0.614 5.150 4.527 0.015 0.000 0.329 6 F C 1.408 177.208 175.800 0.001 0.000 1.076 6 F CA 0.074 58.127 58.000 0.088 0.000 1.018 6 F CB 1.909 41.020 39.000 0.185 0.000 1.201 6 F HN 0.705 nan 8.300 nan 0.000 0.489 7 G N 1.616 110.514 108.800 0.163 0.000 2.182 7 G HA2 -0.340 3.629 3.960 0.016 0.000 0.248 7 G HA3 -0.340 3.629 3.960 0.016 0.000 0.248 7 G C 1.000 175.938 174.900 0.063 0.000 1.042 7 G CA 0.437 45.564 45.100 0.044 0.000 0.775 7 G HN 0.849 nan 8.290 nan 0.000 0.501 8 K N -0.816 119.635 120.400 0.086 0.000 2.280 8 K HA -0.081 4.249 4.320 0.016 0.000 0.202 8 K C 2.045 178.745 176.600 0.167 0.000 1.047 8 K CA 2.002 58.344 56.287 0.093 0.000 0.942 8 K CB -0.294 32.253 32.500 0.078 0.000 0.739 8 K HN 0.727 nan 8.250 nan 0.000 0.457 9 T N -2.598 112.047 114.554 0.151 0.000 3.069 9 T HA 0.244 4.604 4.350 0.016 0.000 0.252 9 T C 0.991 175.754 174.700 0.104 0.000 1.053 9 T CA -0.255 61.952 62.100 0.178 0.000 0.964 9 T CB 0.267 69.209 68.868 0.124 0.000 1.005 9 T HN 0.279 nan 8.240 nan 0.000 0.532 10 G N 0.724 109.566 108.800 0.071 0.000 2.653 10 G HA2 0.288 4.257 3.960 0.016 0.000 0.265 10 G HA3 0.288 4.257 3.960 0.016 0.000 0.265 10 G C 0.578 175.506 174.900 0.047 0.000 1.237 10 G CA -0.480 44.635 45.100 0.024 0.000 0.946 10 G HN 0.379 nan 8.290 nan 0.000 0.522 11 Q N -1.417 118.385 119.800 0.003 0.000 2.020 11 Q HA -0.126 4.224 4.340 0.016 0.000 0.202 11 Q C 2.821 178.826 176.000 0.008 0.000 0.982 11 Q CA 1.535 57.345 55.803 0.011 0.000 0.838 11 Q CB -0.307 28.417 28.738 -0.023 0.000 0.899 11 Q HN 0.326 nan 8.270 nan 0.000 0.423 12 V N 0.304 120.172 119.914 -0.078 0.000 2.323 12 V HA -0.145 3.984 4.120 0.016 0.000 0.244 12 V C 2.266 178.313 176.094 -0.078 0.000 1.041 12 V CA 1.819 64.026 62.300 -0.155 0.000 1.025 12 V CB -1.241 30.364 31.823 -0.362 0.000 0.656 12 V HN 0.539 nan 8.190 nan 0.000 0.451 13 G N -0.589 108.192 108.800 -0.031 0.000 2.513 13 G HA2 -0.337 3.632 3.960 0.016 0.000 0.219 13 G HA3 -0.337 3.632 3.960 0.016 0.000 0.219 13 G C 1.519 176.461 174.900 0.070 0.000 1.160 13 G CA 1.025 46.141 45.100 0.027 0.000 0.767 13 G HN 0.625 nan 8.290 nan 0.000 0.571 14 W N 1.231 122.502 121.300 -0.048 0.000 2.338 14 W HA -0.067 4.608 4.660 0.025 0.000 0.304 14 W C 2.061 178.556 176.519 -0.040 0.000 1.212 14 W CA 1.580 58.904 57.345 -0.035 0.000 1.264 14 W CB 0.118 29.560 29.460 -0.029 0.000 1.142 14 W HN 0.238 nan 8.180 nan 0.000 0.512 15 E N 0.663 120.864 120.200 0.001 0.000 2.152 15 E HA -0.128 4.232 4.350 0.016 0.000 0.192 15 E C 2.272 178.788 176.600 -0.142 0.000 0.983 15 E CA 0.934 57.277 56.400 -0.095 0.000 0.818 15 E CB -0.715 28.969 29.700 -0.027 0.000 0.758 15 E HN 0.420 nan 8.360 nan 0.000 0.467 16 L N 0.848 122.007 121.223 -0.106 0.000 2.141 16 L HA -0.175 4.174 4.340 0.016 0.000 0.209 16 L C 2.528 179.317 176.870 -0.134 0.000 1.094 16 L CA 0.942 55.728 54.840 -0.090 0.000 0.763 16 L CB -0.310 41.732 42.059 -0.029 0.000 0.908 16 L HN 0.081 nan 8.230 nan 0.000 0.437 17 Q N -0.418 119.264 119.800 -0.197 0.000 2.135 17 Q HA -0.265 4.084 4.340 0.016 0.000 0.204 17 Q C 2.280 178.124 176.000 -0.259 0.000 0.981 17 Q CA 1.610 57.265 55.803 -0.247 0.000 0.856 17 Q CB -0.166 28.348 28.738 -0.374 0.000 0.902 17 Q HN 0.449 nan 8.270 nan 0.000 0.425 18 R N 0.419 120.745 120.500 -0.290 0.000 2.052 18 R HA -0.099 4.251 4.340 0.016 0.000 0.226 18 R C 2.520 178.725 176.300 -0.158 0.000 1.145 18 R CA 1.623 57.584 56.100 -0.231 0.000 0.952 18 R CB -0.216 29.945 30.300 -0.233 0.000 0.847 18 R HN 0.252 nan 8.270 nan 0.000 0.431 19 S N 0.686 116.300 115.700 -0.142 0.000 2.402 19 S HA -0.076 4.403 4.470 0.016 0.000 0.229 19 S C 2.021 176.544 174.600 -0.128 0.000 1.021 19 S CA 0.935 59.058 58.200 -0.127 0.000 0.974 19 S CB -0.340 62.788 63.200 -0.119 0.000 0.800 19 S HN 0.386 nan 8.310 nan 0.000 0.484 20 L N 0.875 122.030 121.223 -0.114 0.000 2.492 20 L HA 0.237 4.587 4.340 0.016 0.000 0.223 20 L C 2.978 179.789 176.870 -0.098 0.000 1.132 20 L CA 0.537 55.317 54.840 -0.099 0.000 0.850 20 L CB -0.703 41.309 42.059 -0.078 0.000 0.966 20 L HN 0.433 nan 8.230 nan 0.000 0.454 21 A N 1.534 124.290 122.820 -0.106 0.000 1.908 21 A HA -0.124 4.206 4.320 0.016 0.000 0.218 21 A C 0.070 177.608 177.584 -0.078 0.000 1.181 21 A CA 1.695 53.675 52.037 -0.095 0.000 0.627 21 A CB -1.576 17.362 19.000 -0.104 0.000 0.818 21 A HN 0.342 nan 8.150 nan 0.000 0.445 22 P HA 0.108 nan 4.420 nan 0.000 0.251 22 P C 1.154 178.416 177.300 -0.062 0.000 1.223 22 P CA 0.469 63.532 63.100 -0.063 0.000 0.796 22 P CB 0.238 31.902 31.700 -0.059 0.000 1.068 23 V N -0.606 119.263 119.914 -0.075 0.000 2.488 23 V HA 0.176 4.305 4.120 0.016 0.000 0.246 23 V C 1.479 177.539 176.094 -0.055 0.000 1.046 23 V CA 1.766 64.022 62.300 -0.072 0.000 1.053 23 V CB -0.875 30.894 31.823 -0.090 0.000 0.679 23 V HN 0.356 nan 8.190 nan 0.000 0.458 24 G N -1.262 107.505 108.800 -0.054 0.000 2.495 24 G HA2 0.211 4.181 3.960 0.016 0.000 0.294 24 G HA3 0.211 4.181 3.960 0.016 0.000 0.294 24 G C -1.465 173.405 174.900 -0.050 0.000 1.397 24 G CA -0.834 44.239 45.100 -0.044 0.000 0.790 24 G HN -0.016 nan 8.290 nan 0.000 0.486 25 N N 0.559 119.232 118.700 -0.044 0.000 2.429 25 N HA 0.116 4.865 4.740 0.016 0.000 0.271 25 N C -0.571 174.897 175.510 -0.069 0.000 1.272 25 N CA 0.073 53.092 53.050 -0.051 0.000 0.921 25 N CB 1.397 39.859 38.487 -0.041 0.000 1.128 25 N HN 0.365 nan 8.380 nan 0.000 0.481 26 L N 4.686 125.861 121.223 -0.079 0.000 2.276 26 L HA 0.466 4.815 4.340 0.016 0.000 0.286 26 L C -0.399 176.399 176.870 -0.121 0.000 1.061 26 L CA -0.233 54.547 54.840 -0.099 0.000 0.807 26 L CB 0.648 42.648 42.059 -0.098 0.000 1.177 26 L HN 0.370 nan 8.230 nan 0.000 0.429 27 I N 5.602 126.077 120.570 -0.158 0.000 2.355 27 I HA 0.522 4.701 4.170 0.016 0.000 0.288 27 I C -0.191 175.803 176.117 -0.205 0.000 0.999 27 I CA -0.532 60.643 61.300 -0.210 0.000 1.163 27 I CB 1.564 39.379 38.000 -0.307 0.000 1.316 27 I HN 0.757 nan 8.210 nan 0.000 0.454 28 A N 8.370 131.099 122.820 -0.151 0.000 2.258 28 A HA 0.848 5.178 4.320 0.016 0.000 0.316 28 A C -0.643 176.905 177.584 -0.061 0.000 1.279 28 A CA -0.394 51.580 52.037 -0.106 0.000 0.876 28 A CB 0.629 19.587 19.000 -0.071 0.000 1.170 28 A HN 0.692 nan 8.150 nan 0.000 0.520 29 L N 1.879 123.079 121.223 -0.038 0.000 2.303 29 L HA 0.770 5.119 4.340 0.016 0.000 0.266 29 L C -0.350 176.609 176.870 0.148 0.000 1.011 29 L CA -0.963 53.922 54.840 0.076 0.000 0.818 29 L CB 2.235 44.374 42.059 0.133 0.000 1.326 29 L HN 0.906 nan 8.230 nan 0.000 0.435 30 D N -1.279 119.220 120.400 0.166 0.000 2.825 30 D HA 0.242 4.892 4.640 0.016 0.000 0.327 30 D C 0.477 176.832 176.300 0.092 0.000 1.277 30 D CA -0.338 53.739 54.000 0.127 0.000 0.950 30 D CB 0.824 41.678 40.800 0.091 0.000 1.438 30 D HN 0.244 nan 8.370 nan 0.000 0.526 31 V N -1.939 117.945 119.914 -0.049 0.000 2.392 31 V HA -0.155 3.974 4.120 0.016 0.000 0.249 31 V C 1.388 177.396 176.094 -0.143 0.000 1.059 31 V CA 1.537 63.749 62.300 -0.147 0.000 1.051 31 V CB -1.146 30.461 31.823 -0.360 0.000 0.658 31 V HN 0.580 nan 8.190 nan 0.000 0.455 32 H N 0.402 119.530 119.070 0.097 0.000 2.543 32 H HA 0.350 4.915 4.556 0.015 0.000 0.269 32 H C 0.981 176.369 175.328 0.100 0.000 1.005 32 H CA 0.310 56.409 56.048 0.085 0.000 1.146 32 H CB -0.207 29.594 29.762 0.066 0.000 1.353 32 H HN 0.464 nan 8.280 nan 0.000 0.595 33 S N 1.257 117.073 115.700 0.193 0.000 2.515 33 S HA 0.009 4.489 4.470 0.016 0.000 0.285 33 S C 1.291 176.000 174.600 0.181 0.000 1.265 33 S CA -0.001 58.316 58.200 0.194 0.000 1.079 33 S CB 1.027 64.356 63.200 0.216 0.000 0.877 33 S HN 0.417 nan 8.310 nan 0.000 0.493 34 K N 2.733 123.228 120.400 0.158 0.000 2.044 34 K HA 0.025 4.355 4.320 0.016 0.000 0.204 34 K C 1.567 178.224 176.600 0.094 0.000 1.045 34 K CA 0.760 57.117 56.287 0.116 0.000 0.951 34 K CB 0.061 32.616 32.500 0.092 0.000 0.738 34 K HN 0.548 nan 8.250 nan 0.000 0.443 35 E N -0.302 119.974 120.200 0.127 0.000 2.511 35 E HA 0.017 4.377 4.350 0.016 0.000 0.196 35 E C -0.517 176.048 176.600 -0.060 0.000 1.066 35 E CA 0.526 56.961 56.400 0.058 0.000 0.871 35 E CB 0.230 30.006 29.700 0.127 0.000 0.863 35 E HN 0.084 nan 8.360 nan 0.000 0.520 36 F N -0.870 119.122 119.950 0.070 0.000 2.654 36 F HA 0.203 4.739 4.527 0.016 0.000 0.308 36 F C -0.549 175.316 175.800 0.109 0.000 1.108 36 F CA -1.230 56.821 58.000 0.084 0.000 0.957 36 F CB 1.149 40.200 39.000 0.084 0.000 1.309 36 F HN -0.216 nan 8.300 nan 0.000 0.446 37 C N 1.647 121.124 119.300 0.296 0.000 2.373 37 C HA 0.675 5.145 4.460 0.016 0.000 0.354 37 C C 1.026 176.200 174.990 0.307 0.000 1.249 37 C CA 0.202 59.357 59.018 0.229 0.000 1.784 37 C CB -0.978 26.846 27.740 0.141 0.000 2.408 37 C HN 0.947 nan 8.230 nan 0.000 0.542 38 G N 4.188 113.161 108.800 0.287 0.000 3.863 38 G HA2 0.174 4.143 3.960 0.016 0.000 0.290 38 G HA3 0.174 4.143 3.960 0.016 0.000 0.290 38 G C -0.237 174.838 174.900 0.292 0.000 1.018 38 G CA 0.040 45.371 45.100 0.385 0.000 0.824 38 G HN 0.756 nan 8.290 nan 0.000 0.507 39 D N 0.260 120.774 120.400 0.190 0.000 2.359 39 D HA 0.253 4.902 4.640 0.016 0.000 0.230 39 D C 0.498 176.904 176.300 0.176 0.000 1.118 39 D CA -0.996 53.098 54.000 0.158 0.000 0.844 39 D CB 0.649 41.496 40.800 0.078 0.000 1.059 39 D HN -0.051 nan 8.370 nan 0.000 0.493 40 F N 1.711 121.620 119.950 -0.070 0.000 2.699 40 F HA -0.046 4.492 4.527 0.018 0.000 0.298 40 F C 2.384 178.159 175.800 -0.041 0.000 1.154 40 F CA 0.322 58.272 58.000 -0.083 0.000 1.457 40 F CB -0.204 38.755 39.000 -0.068 0.000 1.106 40 F HN 0.317 nan 8.300 nan 0.000 0.585 41 S N -0.893 114.869 115.700 0.104 0.000 2.515 41 S HA -0.101 4.378 4.470 0.016 0.000 0.231 41 S C 1.102 175.702 174.600 0.000 0.000 0.987 41 S CA 0.459 58.690 58.200 0.051 0.000 0.936 41 S CB -0.311 62.921 63.200 0.053 0.000 0.766 41 S HN 0.227 nan 8.310 nan 0.000 0.528 42 N N 1.358 120.040 118.700 -0.030 0.000 3.044 42 N HA 0.267 5.016 4.740 0.016 0.000 0.254 42 N C -2.474 172.956 175.510 -0.132 0.000 1.253 42 N CA -2.227 50.789 53.050 -0.057 0.000 0.944 42 N CB 0.972 39.442 38.487 -0.028 0.000 1.217 42 N HN -0.033 nan 8.380 nan 0.000 0.498 43 P HA -0.131 nan 4.420 nan 0.000 0.216 43 P C 1.000 178.187 177.300 -0.187 0.000 1.150 43 P CA 1.327 64.290 63.100 -0.229 0.000 0.843 43 P CB 0.490 32.093 31.700 -0.161 0.000 0.787 44 K N -0.984 119.347 120.400 -0.114 0.000 2.217 44 K HA 0.011 4.341 4.320 0.016 0.000 0.202 44 K C 2.252 178.813 176.600 -0.065 0.000 1.051 44 K CA 1.216 57.456 56.287 -0.078 0.000 0.952 44 K CB -0.759 31.711 32.500 -0.050 0.000 0.736 44 K HN 0.169 nan 8.250 nan 0.000 0.453 45 G N 1.411 110.169 108.800 -0.070 0.000 2.434 45 G HA2 -0.226 3.743 3.960 0.016 0.000 0.214 45 G HA3 -0.226 3.743 3.960 0.016 0.000 0.214 45 G C 1.632 176.510 174.900 -0.037 0.000 1.202 45 G CA 1.229 46.307 45.100 -0.036 0.000 0.788 45 G HN 0.216 nan 8.290 nan 0.000 0.539 46 V N -0.338 119.485 119.914 -0.152 0.000 2.407 46 V HA -0.010 4.119 4.120 0.016 0.000 0.248 46 V C 3.007 179.037 176.094 -0.105 0.000 1.055 46 V CA 1.991 64.151 62.300 -0.233 0.000 1.049 46 V CB -1.323 30.020 31.823 -0.799 0.000 0.662 46 V HN 0.442 nan 8.190 nan 0.000 0.455 47 A N 0.873 123.613 122.820 -0.135 0.000 1.873 47 A HA -0.318 4.012 4.320 0.016 0.000 0.218 47 A C 2.351 179.946 177.584 0.019 0.000 1.193 47 A CA 2.475 54.478 52.037 -0.057 0.000 0.629 47 A CB -0.830 18.126 19.000 -0.074 0.000 0.826 47 A HN 0.783 nan 8.150 nan 0.000 0.447 48 E N -0.404 119.807 120.200 0.019 0.000 2.058 48 E HA -0.198 4.162 4.350 0.016 0.000 0.194 48 E C 1.991 178.654 176.600 0.105 0.000 0.997 48 E CA 2.128 58.556 56.400 0.047 0.000 0.801 48 E CB -0.394 29.323 29.700 0.029 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.450 49 T N 0.023 114.673 114.554 0.160 0.000 2.737 49 T HA -0.175 4.185 4.350 0.016 0.000 0.269 49 T C 1.995 176.843 174.700 0.247 0.000 1.040 49 T CA 1.406 63.670 62.100 0.273 0.000 1.142 49 T CB -0.561 68.538 68.868 0.385 0.000 0.861 49 T HN 0.050 nan 8.240 nan 0.000 0.456 50 V N 1.554 121.602 119.914 0.224 0.000 2.515 50 V HA -0.135 3.994 4.120 0.016 0.000 0.250 50 V C 2.772 178.934 176.094 0.113 0.000 1.058 50 V CA 1.526 63.932 62.300 0.177 0.000 1.064 50 V CB -0.603 31.331 31.823 0.185 0.000 0.675 50 V HN 0.461 nan 8.190 nan 0.000 0.461 51 R N -0.193 120.366 120.500 0.097 0.000 2.093 51 R HA -0.063 4.286 4.340 0.016 0.000 0.224 51 R C 2.395 178.745 176.300 0.083 0.000 1.101 51 R CA 0.855 56.998 56.100 0.071 0.000 0.979 51 R CB -0.275 30.056 30.300 0.050 0.000 0.877 51 R HN 0.376 nan 8.270 nan 0.000 0.441 52 K N 0.847 121.316 120.400 0.116 0.000 2.209 52 K HA -0.080 4.249 4.320 0.016 0.000 0.204 52 K C 1.675 178.371 176.600 0.160 0.000 1.048 52 K CA 1.078 57.449 56.287 0.141 0.000 0.940 52 K CB 0.173 32.790 32.500 0.196 0.000 0.729 52 K HN 0.162 nan 8.250 nan 0.000 0.451 53 L N -0.658 120.648 121.223 0.139 0.000 2.575 53 L HA 0.160 4.510 4.340 0.016 0.000 0.228 53 L C 0.166 177.064 176.870 0.047 0.000 1.075 53 L CA -0.215 54.675 54.840 0.084 0.000 0.867 53 L CB 0.326 42.394 42.059 0.015 0.000 1.097 53 L HN 0.021 nan 8.230 nan 0.000 0.485 54 R N -0.299 120.232 120.500 0.053 0.000 3.336 54 R HA -0.115 4.234 4.340 0.016 0.000 0.260 54 R C -2.267 174.052 176.300 0.033 0.000 1.032 54 R CA 0.086 56.211 56.100 0.042 0.000 0.693 54 R CB -2.148 28.175 30.300 0.037 0.000 1.134 54 R HN 0.269 nan 8.270 nan 0.000 0.433 55 P HA 0.067 nan 4.420 nan 0.000 0.272 55 P C 0.450 177.779 177.300 0.048 0.000 1.230 55 P CA -0.174 62.938 63.100 0.019 0.000 0.788 55 P CB 0.567 32.267 31.700 0.000 0.000 0.949 56 D N -0.341 120.090 120.400 0.053 0.000 2.234 56 D HA 0.034 4.684 4.640 0.016 0.000 0.205 56 D C 0.245 176.632 176.300 0.145 0.000 0.962 56 D CA 1.199 55.256 54.000 0.094 0.000 0.855 56 D CB 0.379 41.227 40.800 0.081 0.000 0.951 56 D HN 0.097 nan 8.370 nan 0.000 0.500 57 V N 1.482 121.458 119.914 0.102 0.000 2.711 57 V HA 0.330 4.460 4.120 0.016 0.000 0.304 57 V C -0.480 175.662 176.094 0.080 0.000 1.097 57 V CA -0.732 61.645 62.300 0.128 0.000 0.906 57 V CB 2.652 34.521 31.823 0.078 0.000 1.015 57 V HN -0.131 nan 8.190 nan 0.000 0.427 58 I N 4.377 125.020 120.570 0.122 0.000 2.378 58 I HA 0.547 4.726 4.170 0.016 0.000 0.291 58 I C -0.615 175.593 176.117 0.153 0.000 0.992 58 I CA -0.875 60.493 61.300 0.113 0.000 1.154 58 I CB 1.982 40.094 38.000 0.188 0.000 1.315 58 I HN 0.279 nan 8.210 nan 0.000 0.448 59 V N 6.100 126.092 119.914 0.131 0.000 2.357 59 V HA 0.238 4.368 4.120 0.016 0.000 0.284 59 V C 0.068 176.338 176.094 0.294 0.000 1.018 59 V CA -0.664 61.747 62.300 0.186 0.000 0.841 59 V CB 1.427 33.343 31.823 0.154 0.000 0.991 59 V HN 0.756 nan 8.190 nan 0.000 0.437 60 N N 3.893 122.818 118.700 0.375 0.000 2.500 60 N HA 0.409 5.159 4.740 0.016 0.000 0.236 60 N C 0.424 176.173 175.510 0.399 0.000 1.022 60 N CA -0.099 53.226 53.050 0.458 0.000 0.935 60 N CB 1.345 40.157 38.487 0.541 0.000 1.147 60 N HN 0.778 nan 8.380 nan 0.000 0.512 61 A N 2.744 125.726 122.820 0.271 0.000 2.500 61 A HA 0.421 4.750 4.320 0.016 0.000 0.267 61 A C 0.382 177.964 177.584 -0.002 0.000 1.290 61 A CA -0.321 51.804 52.037 0.146 0.000 0.928 61 A CB 0.178 19.204 19.000 0.042 0.000 1.066 61 A HN 0.629 nan 8.150 nan 0.000 0.516 62 A N 0.048 122.796 122.820 -0.120 0.000 2.306 62 A HA 0.864 5.193 4.320 0.016 0.000 0.314 62 A C 0.117 177.517 177.584 -0.306 0.000 1.164 62 A CA 0.230 52.058 52.037 -0.349 0.000 0.822 62 A CB 0.709 19.216 19.000 -0.821 0.000 1.130 62 A HN 1.753 nan 8.150 nan 0.000 0.496 63 A N 0.935 123.658 122.820 -0.161 0.000 2.567 63 A HA 0.532 4.861 4.320 0.016 0.000 0.291 63 A C -1.182 176.463 177.584 0.102 0.000 1.048 63 A CA -0.650 51.397 52.037 0.017 0.000 0.661 63 A CB 0.437 19.503 19.000 0.110 0.000 1.288 63 A HN 1.213 nan 8.150 nan 0.000 0.424 64 H N 1.574 120.700 119.070 0.093 0.000 2.800 64 H HA 0.443 5.009 4.556 0.017 0.000 0.291 64 H C 0.908 176.314 175.328 0.131 0.000 1.076 64 H CA 1.133 57.238 56.048 0.095 0.000 1.452 64 H CB 1.002 30.835 29.762 0.119 0.000 1.461 64 H HN 0.824 nan 8.280 nan 0.000 0.488 65 T N 1.152 115.778 114.554 0.119 0.000 3.040 65 T HA 0.359 4.719 4.350 0.016 0.000 0.266 65 T C 0.814 175.398 174.700 -0.193 0.000 1.005 65 T CA 0.004 62.082 62.100 -0.037 0.000 0.906 65 T CB 0.109 68.942 68.868 -0.057 0.000 1.082 65 T HN 0.542 nan 8.240 nan 0.000 0.531 66 A N 2.061 124.821 122.820 -0.100 0.000 2.805 66 A HA 0.617 4.947 4.320 0.016 0.000 0.301 66 A C 1.563 179.166 177.584 0.033 0.000 1.557 66 A CA -0.473 51.513 52.037 -0.084 0.000 1.254 66 A CB -0.618 18.307 19.000 -0.126 0.000 1.114 66 A HN 0.259 nan 8.150 nan 0.000 0.553 67 V N 2.035 121.871 119.914 -0.131 0.000 2.233 67 V HA -0.319 3.811 4.120 0.016 0.000 0.252 67 V C 2.213 178.351 176.094 0.074 0.000 1.063 67 V CA 2.587 64.854 62.300 -0.055 0.000 1.032 67 V CB -0.608 31.212 31.823 -0.004 0.000 0.645 67 V HN 0.783 nan 8.190 nan 0.000 0.446 68 D N -0.485 119.942 120.400 0.046 0.000 2.097 68 D HA -0.189 4.461 4.640 0.016 0.000 0.195 68 D C 2.205 178.546 176.300 0.069 0.000 0.989 68 D CA 1.535 55.565 54.000 0.049 0.000 0.827 68 D CB -0.224 40.589 40.800 0.021 0.000 0.966 68 D HN 0.289 nan 8.370 nan 0.000 0.456 69 K N 1.382 121.832 120.400 0.083 0.000 2.063 69 K HA -0.087 4.243 4.320 0.016 0.000 0.208 69 K C 1.894 178.603 176.600 0.181 0.000 1.048 69 K CA 1.377 57.732 56.287 0.113 0.000 0.928 69 K CB -0.642 31.907 32.500 0.080 0.000 0.713 69 K HN 0.034 nan 8.250 nan 0.000 0.442 70 A N 1.173 124.140 122.820 0.244 0.000 1.917 70 A HA -0.233 4.097 4.320 0.016 0.000 0.219 70 A C 1.951 179.560 177.584 0.042 0.000 1.182 70 A CA 2.010 54.089 52.037 0.069 0.000 0.633 70 A CB -0.590 18.401 19.000 -0.015 0.000 0.819 70 A HN 0.396 nan 8.150 nan 0.000 0.448 71 E N 0.242 120.479 120.200 0.062 0.000 2.097 71 E HA -0.151 4.209 4.350 0.016 0.000 0.196 71 E C 2.315 178.938 176.600 0.037 0.000 1.000 71 E CA 1.645 58.071 56.400 0.043 0.000 0.804 71 E CB -0.466 29.260 29.700 0.043 0.000 0.740 71 E HN 0.643 nan 8.360 nan 0.000 0.454 72 S N 0.442 116.171 115.700 0.048 0.000 2.414 72 S HA -0.032 4.447 4.470 0.016 0.000 0.227 72 S C 0.950 175.578 174.600 0.047 0.000 1.022 72 S CA 0.557 58.783 58.200 0.043 0.000 0.958 72 S CB 0.249 63.476 63.200 0.044 0.000 0.797 72 S HN 0.084 nan 8.310 nan 0.000 0.493 73 E N 0.885 121.125 120.200 0.065 0.000 3.406 73 E HA 0.242 4.602 4.350 0.016 0.000 0.210 73 E C -2.319 174.297 176.600 0.026 0.000 1.167 73 E CA -1.834 54.606 56.400 0.067 0.000 1.132 73 E CB 1.097 30.872 29.700 0.124 0.000 1.309 73 E HN 0.217 nan 8.360 nan 0.000 0.424 74 P HA -0.008 nan 4.420 nan 0.000 0.233 74 P C 0.968 178.253 177.300 -0.025 0.000 1.167 74 P CA 0.699 63.781 63.100 -0.030 0.000 0.770 74 P CB 0.615 32.308 31.700 -0.012 0.000 0.837 75 E N -0.475 119.725 120.200 0.000 0.000 2.051 75 E HA -0.106 4.254 4.350 0.016 0.000 0.189 75 E C 1.777 178.389 176.600 0.021 0.000 0.979 75 E CA 0.655 57.060 56.400 0.008 0.000 0.803 75 E CB -0.646 29.063 29.700 0.016 0.000 0.761 75 E HN 0.123 nan 8.360 nan 0.000 0.451 76 L N 1.145 122.397 121.223 0.048 0.000 2.093 76 L HA -0.075 4.275 4.340 0.016 0.000 0.208 76 L C 2.201 179.135 176.870 0.106 0.000 1.085 76 L CA 1.769 56.672 54.840 0.105 0.000 0.755 76 L CB -0.503 41.657 42.059 0.169 0.000 0.904 76 L HN 0.020 nan 8.230 nan 0.000 0.435 77 A N -0.977 121.798 122.820 -0.076 0.000 1.902 77 A HA -0.268 4.061 4.320 0.016 0.000 0.217 77 A C 2.253 179.792 177.584 -0.076 0.000 1.181 77 A CA 1.690 53.539 52.037 -0.313 0.000 0.623 77 A CB -0.666 18.000 19.000 -0.557 0.000 0.818 77 A HN 0.584 nan 8.150 nan 0.000 0.443 78 Q N -0.574 119.200 119.800 -0.044 0.000 2.050 78 Q HA -0.147 4.203 4.340 0.016 0.000 0.202 78 Q C 1.828 177.836 176.000 0.013 0.000 0.980 78 Q CA 1.837 57.630 55.803 -0.016 0.000 0.840 78 Q CB -0.557 28.170 28.738 -0.018 0.000 0.898 78 Q HN 0.436 nan 8.270 nan 0.000 0.424 79 L N -0.547 120.692 121.223 0.027 0.000 2.081 79 L HA -0.156 4.194 4.340 0.016 0.000 0.212 79 L C 1.737 178.659 176.870 0.086 0.000 1.080 79 L CA 1.536 56.400 54.840 0.039 0.000 0.754 79 L CB -0.434 41.653 42.059 0.046 0.000 0.893 79 L HN 0.338 nan 8.230 nan 0.000 0.433 80 L N -1.170 120.139 121.223 0.143 0.000 2.168 80 L HA 0.022 4.371 4.340 0.016 0.000 0.203 80 L C 2.018 179.039 176.870 0.251 0.000 1.078 80 L CA 1.130 56.118 54.840 0.247 0.000 0.780 80 L CB -1.024 41.197 42.059 0.269 0.000 0.939 80 L HN 0.268 nan 8.230 nan 0.000 0.451 81 N N -0.882 117.914 118.700 0.160 0.000 2.422 81 N HA 0.108 4.857 4.740 0.016 0.000 0.181 81 N C 1.304 176.863 175.510 0.082 0.000 1.080 81 N CA 0.995 54.128 53.050 0.138 0.000 0.893 81 N CB 0.645 39.171 38.487 0.065 0.000 0.973 81 N HN 0.329 nan 8.380 nan 0.000 0.456 82 A N -0.369 122.476 122.820 0.041 0.000 1.878 82 A HA 0.168 4.498 4.320 0.016 0.000 0.201 82 A C 2.029 179.591 177.584 -0.037 0.000 1.831 82 A CA 0.518 52.547 52.037 -0.014 0.000 1.050 82 A CB -0.532 18.452 19.000 -0.027 0.000 1.063 82 A HN 0.093 nan 8.150 nan 0.000 0.588 83 T N 1.061 115.597 114.554 -0.031 0.000 2.580 83 T HA -0.143 4.217 4.350 0.016 0.000 0.265 83 T C 2.136 176.774 174.700 -0.103 0.000 1.063 83 T CA 2.197 64.262 62.100 -0.059 0.000 1.170 83 T CB -0.478 68.362 68.868 -0.047 0.000 0.863 83 T HN 0.351 nan 8.240 nan 0.000 0.418 84 S N 0.731 116.355 115.700 -0.125 0.000 2.400 84 S HA -0.090 4.390 4.470 0.016 0.000 0.232 84 S C 2.309 176.735 174.600 -0.289 0.000 1.025 84 S CA 0.750 58.765 58.200 -0.307 0.000 0.993 84 S CB -0.552 62.339 63.200 -0.516 0.000 0.808 84 S HN 0.272 nan 8.310 nan 0.000 0.478 85 V N 1.561 121.403 119.914 -0.121 0.000 2.343 85 V HA -0.189 3.940 4.120 0.016 0.000 0.247 85 V C 2.458 178.457 176.094 -0.159 0.000 1.051 85 V CA 1.901 64.119 62.300 -0.137 0.000 1.036 85 V CB -0.552 31.144 31.823 -0.211 0.000 0.654 85 V HN 0.529 nan 8.190 nan 0.000 0.451 86 E N 0.222 120.341 120.200 -0.136 0.000 2.051 86 E HA -0.231 4.129 4.350 0.016 0.000 0.192 86 E C 2.280 178.813 176.600 -0.111 0.000 0.991 86 E CA 1.374 57.704 56.400 -0.116 0.000 0.799 86 E CB -0.235 29.408 29.700 -0.094 0.000 0.748 86 E HN 0.549 nan 8.360 nan 0.000 0.449 87 A N 1.001 123.742 122.820 -0.131 0.000 1.883 87 A HA -0.192 4.138 4.320 0.016 0.000 0.217 87 A C 2.166 179.677 177.584 -0.121 0.000 1.186 87 A CA 1.459 53.417 52.037 -0.132 0.000 0.624 87 A CB -0.619 18.276 19.000 -0.175 0.000 0.822 87 A HN 0.356 nan 8.150 nan 0.000 0.444 88 I N -0.694 119.786 120.570 -0.150 0.000 2.439 88 I HA -0.186 3.994 4.170 0.016 0.000 0.251 88 I C 2.868 178.969 176.117 -0.027 0.000 1.139 88 I CA 0.732 61.984 61.300 -0.080 0.000 1.438 88 I CB -0.158 37.791 38.000 -0.085 0.000 1.085 88 I HN 0.371 nan 8.210 nan 0.000 0.427 89 A N 0.739 123.524 122.820 -0.057 0.000 1.855 89 A HA -0.261 4.068 4.320 0.016 0.000 0.215 89 A C 2.364 179.925 177.584 -0.038 0.000 1.191 89 A CA 1.862 53.871 52.037 -0.046 0.000 0.613 89 A CB -0.517 18.434 19.000 -0.082 0.000 0.829 89 A HN 0.313 nan 8.150 nan 0.000 0.442 90 K N -0.305 120.066 120.400 -0.049 0.000 2.032 90 K HA -0.127 4.203 4.320 0.016 0.000 0.209 90 K C 2.103 178.687 176.600 -0.026 0.000 1.048 90 K CA 1.384 57.647 56.287 -0.040 0.000 0.927 90 K CB -0.345 32.127 32.500 -0.045 0.000 0.712 90 K HN 0.359 nan 8.250 nan 0.000 0.441 91 A N 0.707 123.515 122.820 -0.020 0.000 1.969 91 A HA -0.057 4.273 4.320 0.016 0.000 0.218 91 A C 2.230 179.822 177.584 0.013 0.000 1.169 91 A CA 1.722 53.758 52.037 -0.001 0.000 0.635 91 A CB -0.588 18.416 19.000 0.008 0.000 0.810 91 A HN 0.501 nan 8.150 nan 0.000 0.445 92 A N 0.003 122.832 122.820 0.016 0.000 1.897 92 A HA -0.144 4.186 4.320 0.016 0.000 0.215 92 A C 1.953 179.533 177.584 -0.007 0.000 1.181 92 A CA 1.368 53.419 52.037 0.024 0.000 0.620 92 A CB -0.658 18.367 19.000 0.042 0.000 0.821 92 A HN 0.622 nan 8.150 nan 0.000 0.443 93 N N -0.282 118.403 118.700 -0.024 0.000 2.609 93 N HA -0.127 4.622 4.740 0.016 0.000 0.190 93 N C 1.345 176.835 175.510 -0.035 0.000 1.157 93 N CA 0.803 53.826 53.050 -0.044 0.000 0.918 93 N CB -0.003 38.457 38.487 -0.046 0.000 0.978 93 N HN 0.656 nan 8.380 nan 0.000 0.448 94 E N -0.571 119.618 120.200 -0.019 0.000 2.028 94 E HA -0.099 4.261 4.350 0.016 0.000 0.190 94 E C 1.618 178.212 176.600 -0.011 0.000 0.984 94 E CA 1.583 57.975 56.400 -0.013 0.000 0.800 94 E CB -0.007 29.691 29.700 -0.003 0.000 0.758 94 E HN 0.428 nan 8.360 nan 0.000 0.448 95 T N -2.506 112.046 114.554 -0.003 0.000 3.107 95 T HA 0.241 4.600 4.350 0.016 0.000 0.249 95 T C 1.238 175.933 174.700 -0.010 0.000 1.096 95 T CA 0.314 62.415 62.100 0.001 0.000 1.012 95 T CB 0.473 69.352 68.868 0.017 0.000 0.977 95 T HN 0.272 nan 8.240 nan 0.000 0.527 96 G N 1.196 109.975 108.800 -0.034 0.000 2.272 96 G HA2 0.033 4.003 3.960 0.016 0.000 0.280 96 G HA3 0.033 4.003 3.960 0.016 0.000 0.280 96 G C 0.181 175.039 174.900 -0.072 0.000 1.067 96 G CA -0.163 44.892 45.100 -0.073 0.000 0.902 96 G HN 1.151 nan 8.290 nan 0.000 0.500 97 A N -0.877 121.924 122.820 -0.033 0.000 2.322 97 A HA 0.695 5.025 4.320 0.016 0.000 0.269 97 A C 0.277 177.875 177.584 0.023 0.000 1.094 97 A CA -0.376 51.684 52.037 0.039 0.000 0.807 97 A CB 0.619 19.662 19.000 0.070 0.000 1.047 97 A HN 0.636 nan 8.150 nan 0.000 0.487 98 W N 0.394 121.715 121.300 0.034 0.000 2.237 98 W HA 0.491 5.161 4.660 0.016 0.000 0.335 98 W C -0.431 176.118 176.519 0.051 0.000 1.230 98 W CA 0.029 57.398 57.345 0.040 0.000 1.253 98 W CB 1.298 30.779 29.460 0.034 0.000 1.129 98 W HN 0.376 nan 8.180 nan 0.000 0.590 99 V N 3.495 123.605 119.914 0.327 0.000 2.483 99 V HA 0.356 4.486 4.120 0.016 0.000 0.297 99 V C -0.584 175.637 176.094 0.212 0.000 1.027 99 V CA -1.098 61.339 62.300 0.229 0.000 0.855 99 V CB 1.274 33.191 31.823 0.156 0.000 0.995 99 V HN 0.250 nan 8.190 nan 0.000 0.424 100 V N 4.218 124.213 119.914 0.135 0.000 2.427 100 V HA 0.580 4.710 4.120 0.016 0.000 0.286 100 V C -0.607 175.465 176.094 -0.036 0.000 1.034 100 V CA -0.450 61.828 62.300 -0.036 0.000 0.893 100 V CB 1.554 33.344 31.823 -0.055 0.000 0.982 100 V HN 0.987 nan 8.190 nan 0.000 0.452 101 H N 3.377 122.238 119.070 -0.348 0.000 2.865 101 H HA 0.579 5.145 4.556 0.017 0.000 0.362 101 H C -1.757 173.351 175.328 -0.366 0.000 1.114 101 H CA -0.651 55.257 56.048 -0.233 0.000 1.208 101 H CB 1.401 31.123 29.762 -0.067 0.000 1.727 101 H HN 0.528 nan 8.280 nan 0.000 0.534 102 Y N 2.316 122.317 120.300 -0.499 0.000 2.342 102 Y HA 0.528 5.089 4.550 0.019 0.000 0.334 102 Y C 0.702 176.336 175.900 -0.443 0.000 1.067 102 Y CA -0.117 57.815 58.100 -0.280 0.000 1.128 102 Y CB 1.982 40.380 38.460 -0.103 0.000 1.200 102 Y HN 0.574 nan 8.280 nan 0.000 0.464 103 S N 0.352 116.023 115.700 -0.049 0.000 3.081 103 S HA 0.712 5.191 4.470 0.016 0.000 0.316 103 S C -0.942 173.650 174.600 -0.014 0.000 1.089 103 S CA -0.471 57.688 58.200 -0.069 0.000 0.897 103 S CB 1.824 64.997 63.200 -0.046 0.000 1.358 103 S HN 0.635 nan 8.310 nan 0.000 0.678 104 T N -0.111 114.400 114.554 -0.072 0.000 2.900 104 T HA 0.312 4.672 4.350 0.016 0.000 0.303 104 T C -0.149 174.515 174.700 -0.060 0.000 1.142 104 T CA -0.209 61.860 62.100 -0.052 0.000 1.007 104 T CB 1.263 70.079 68.868 -0.087 0.000 1.156 104 T HN 0.712 nan 8.240 nan 0.000 0.490 105 D N 1.656 122.072 120.400 0.027 0.000 2.350 105 D HA -0.131 4.519 4.640 0.016 0.000 0.216 105 D C 0.774 177.202 176.300 0.213 0.000 0.968 105 D CA 0.772 54.838 54.000 0.109 0.000 0.894 105 D CB -0.052 40.870 40.800 0.204 0.000 0.909 105 D HN 0.535 nan 8.370 nan 0.000 0.520 106 Y N 0.907 121.215 120.300 0.014 0.000 2.680 106 Y HA -0.009 4.551 4.550 0.017 0.000 0.303 106 Y C 2.380 178.198 175.900 -0.136 0.000 1.166 106 Y CA -0.615 57.499 58.100 0.022 0.000 1.344 106 Y CB -0.632 37.924 38.460 0.160 0.000 1.002 106 Y HN -0.038 nan 8.280 nan 0.000 0.537 107 V N -0.891 118.927 119.914 -0.159 0.000 2.626 107 V HA -0.184 3.945 4.120 0.016 0.000 0.252 107 V C 0.781 176.548 176.094 -0.544 0.000 1.067 107 V CA 1.050 63.104 62.300 -0.409 0.000 1.081 107 V CB -0.433 31.040 31.823 -0.583 0.000 0.686 107 V HN 0.029 nan 8.190 nan 0.000 0.468 108 F N 0.381 120.135 119.950 -0.326 0.000 2.403 108 F HA 0.399 4.935 4.527 0.016 0.000 0.326 108 F C -0.930 174.643 175.800 -0.380 0.000 1.081 108 F CA -2.183 55.439 58.000 -0.629 0.000 1.041 108 F CB 0.827 38.930 39.000 -1.495 0.000 1.234 108 F HN -0.077 nan 8.300 nan 0.000 0.503 109 P HA 0.248 nan 4.420 nan 0.000 0.239 109 P C -0.528 176.903 177.300 0.219 0.000 1.215 109 P CA 0.283 63.420 63.100 0.062 0.000 0.654 109 P CB 0.409 32.171 31.700 0.103 0.000 1.146 110 G N -1.778 107.227 108.800 0.343 0.000 2.455 110 G HA2 0.470 4.439 3.960 0.016 0.000 0.298 110 G HA3 0.470 4.439 3.960 0.016 0.000 0.298 110 G C -1.496 173.555 174.900 0.252 0.000 1.349 110 G CA -0.140 45.166 45.100 0.345 0.000 1.220 110 G HN 0.242 nan 8.290 nan 0.000 0.598 111 T N 1.656 116.312 114.554 0.170 0.000 3.223 111 T HA 0.509 4.868 4.350 0.016 0.000 0.334 111 T C 0.845 175.440 174.700 -0.175 0.000 0.940 111 T CA 0.012 62.100 62.100 -0.020 0.000 1.272 111 T CB 0.767 69.606 68.868 -0.049 0.000 0.982 111 T HN 1.160 nan 8.240 nan 0.000 0.512 112 G N 1.396 110.107 108.800 -0.148 0.000 2.765 112 G HA2 0.260 4.230 3.960 0.016 0.000 0.230 112 G HA3 0.260 4.230 3.960 0.016 0.000 0.230 112 G C 0.356 175.076 174.900 -0.300 0.000 1.238 112 G CA 0.579 45.519 45.100 -0.266 0.000 0.854 112 G HN 0.741 nan 8.290 nan 0.000 0.579 113 D N -1.809 118.377 120.400 -0.358 0.000 3.507 113 D HA -0.257 4.392 4.640 0.016 0.000 0.208 113 D C 0.837 176.959 176.300 -0.296 0.000 1.223 113 D CA 2.003 55.832 54.000 -0.285 0.000 2.248 113 D CB -1.504 39.168 40.800 -0.212 0.000 1.247 113 D HN 1.048 nan 8.370 nan 0.000 0.475 114 I N -0.380 119.964 120.570 -0.376 0.000 2.337 114 I HA 0.536 4.716 4.170 0.016 0.000 0.291 114 I C -2.628 173.117 176.117 -0.621 0.000 1.046 114 I CA -1.802 59.233 61.300 -0.441 0.000 1.324 114 I CB 1.103 38.826 38.000 -0.463 0.000 1.409 114 I HN -0.188 nan 8.210 nan 0.000 0.494 115 P HA 0.189 nan 4.420 nan 0.000 0.281 115 P C -1.238 175.865 177.300 -0.327 0.000 1.252 115 P CA -0.153 62.728 63.100 -0.366 0.000 0.778 115 P CB 0.229 31.838 31.700 -0.150 0.000 0.895 116 W N 2.291 123.493 121.300 -0.164 0.000 2.190 116 W HA 0.242 4.911 4.660 0.015 0.000 0.330 116 W C 0.823 177.366 176.519 0.041 0.000 1.299 116 W CA -0.174 57.002 57.345 -0.283 0.000 1.215 116 W CB 0.254 29.225 29.460 -0.815 0.000 1.147 116 W HN 0.307 nan 8.180 nan 0.000 0.563 117 Q N 1.094 121.041 119.800 0.244 0.000 2.333 117 Q HA 0.159 4.508 4.340 0.016 0.000 0.266 117 Q C 0.673 176.700 176.000 0.045 0.000 1.053 117 Q CA -0.898 54.968 55.803 0.105 0.000 0.890 117 Q CB 1.513 30.275 28.738 0.040 0.000 1.337 117 Q HN 0.427 nan 8.270 nan 0.000 0.474 118 E N -0.055 120.000 120.200 -0.241 0.000 2.204 118 E HA -0.116 4.244 4.350 0.016 0.000 0.194 118 E C 1.279 177.913 176.600 0.057 0.000 0.989 118 E CA 1.434 57.749 56.400 -0.142 0.000 0.824 118 E CB 0.051 29.621 29.700 -0.218 0.000 0.756 118 E HN 0.684 nan 8.360 nan 0.000 0.477 119 T N -0.977 113.602 114.554 0.043 0.000 3.317 119 T HA 0.061 4.421 4.350 0.016 0.000 0.250 119 T C 0.001 174.770 174.700 0.116 0.000 1.106 119 T CA -0.292 61.847 62.100 0.065 0.000 0.986 119 T CB -0.094 68.794 68.868 0.034 0.000 1.010 119 T HN -0.211 nan 8.240 nan 0.000 0.560 120 D N 1.684 122.204 120.400 0.200 0.000 2.229 120 D HA 0.629 5.279 4.640 0.016 0.000 0.249 120 D C 0.174 176.655 176.300 0.301 0.000 1.027 120 D CA -0.476 53.668 54.000 0.240 0.000 0.923 120 D CB 1.589 42.528 40.800 0.231 0.000 1.174 120 D HN 0.408 nan 8.370 nan 0.000 0.443 121 A N 0.895 123.854 122.820 0.232 0.000 2.366 121 A HA 0.512 4.842 4.320 0.016 0.000 0.249 121 A C 0.311 178.028 177.584 0.221 0.000 1.084 121 A CA -0.208 51.936 52.037 0.178 0.000 0.794 121 A CB 0.078 19.152 19.000 0.122 0.000 1.034 121 A HN 0.551 nan 8.150 nan 0.000 0.491 122 T N -0.930 113.674 114.554 0.084 0.000 2.841 122 T HA 0.654 5.014 4.350 0.016 0.000 0.283 122 T C -0.490 174.183 174.700 -0.045 0.000 1.000 122 T CA -0.035 62.043 62.100 -0.037 0.000 0.977 122 T CB 1.272 70.028 68.868 -0.188 0.000 0.979 122 T HN 1.525 nan 8.240 nan 0.000 0.446 123 S N 1.760 117.423 115.700 -0.062 0.000 2.571 123 S HA 0.509 4.988 4.470 0.016 0.000 0.238 123 S C -3.315 171.245 174.600 -0.066 0.000 1.153 123 S CA -1.268 56.905 58.200 -0.044 0.000 1.141 123 S CB 0.912 64.110 63.200 -0.003 0.000 1.133 123 S HN 0.506 nan 8.310 nan 0.000 0.464 124 P HA 0.225 nan 4.420 nan 0.000 0.271 124 P C 0.563 177.838 177.300 -0.042 0.000 1.226 124 P CA -0.443 62.612 63.100 -0.075 0.000 0.765 124 P CB 0.610 32.264 31.700 -0.077 0.000 0.835 125 L N 1.700 122.897 121.223 -0.043 0.000 2.418 125 L HA 0.007 4.357 4.340 0.016 0.000 0.218 125 L C 0.847 177.701 176.870 -0.026 0.000 1.125 125 L CA 0.868 55.687 54.840 -0.035 0.000 0.835 125 L CB -0.484 41.543 42.059 -0.052 0.000 0.953 125 L HN 0.542 nan 8.230 nan 0.000 0.454 126 N N -3.669 115.025 118.700 -0.010 0.000 2.697 126 N HA 0.196 4.946 4.740 0.016 0.000 0.272 126 N C 0.301 175.842 175.510 0.053 0.000 1.381 126 N CA -0.799 52.268 53.050 0.029 0.000 0.797 126 N CB 1.033 39.551 38.487 0.051 0.000 1.523 126 N HN -0.349 nan 8.380 nan 0.000 0.518 127 V N -0.338 119.615 119.914 0.065 0.000 2.287 127 V HA -0.242 3.888 4.120 0.016 0.000 0.248 127 V C 1.809 177.949 176.094 0.076 0.000 1.053 127 V CA 1.967 64.295 62.300 0.047 0.000 1.027 127 V CB -1.118 30.724 31.823 0.031 0.000 0.646 127 V HN 0.717 nan 8.190 nan 0.000 0.447 128 Y N 1.948 122.265 120.300 0.028 0.000 2.128 128 Y HA -0.164 4.396 4.550 0.017 0.000 0.284 128 Y C 2.321 178.268 175.900 0.078 0.000 1.154 128 Y CA 1.822 59.953 58.100 0.053 0.000 1.149 128 Y CB -0.969 37.578 38.460 0.145 0.000 0.976 128 Y HN 0.184 nan 8.280 nan 0.000 0.505 129 G N -0.039 108.781 108.800 0.034 0.000 2.422 129 G HA2 -0.300 3.670 3.960 0.016 0.000 0.218 129 G HA3 -0.300 3.670 3.960 0.016 0.000 0.218 129 G C 1.702 176.526 174.900 -0.126 0.000 1.140 129 G CA 0.939 45.993 45.100 -0.077 0.000 0.775 129 G HN 0.477 nan 8.290 nan 0.000 0.545 130 K N 0.572 120.929 120.400 -0.071 0.000 2.031 130 K HA -0.084 4.245 4.320 0.016 0.000 0.205 130 K C 2.657 179.207 176.600 -0.084 0.000 1.049 130 K CA 1.853 58.098 56.287 -0.071 0.000 0.939 130 K CB -0.396 32.081 32.500 -0.038 0.000 0.717 130 K HN 0.343 nan 8.250 nan 0.000 0.438 131 T N -0.815 113.688 114.554 -0.084 0.000 2.951 131 T HA 0.017 4.376 4.350 0.016 0.000 0.268 131 T C 1.702 176.346 174.700 -0.092 0.000 1.073 131 T CA 0.548 62.603 62.100 -0.075 0.000 1.134 131 T CB 0.003 68.835 68.868 -0.061 0.000 0.884 131 T HN 0.072 nan 8.240 nan 0.000 0.479 132 K N 0.737 121.034 120.400 -0.172 0.000 2.103 132 K HA 0.175 4.505 4.320 0.016 0.000 0.204 132 K C 2.204 178.741 176.600 -0.105 0.000 1.052 132 K CA 0.551 56.737 56.287 -0.167 0.000 0.945 132 K CB -0.758 31.515 32.500 -0.378 0.000 0.722 132 K HN 0.307 nan 8.250 nan 0.000 0.443 133 L N 1.436 122.579 121.223 -0.134 0.000 2.017 133 L HA -0.115 4.235 4.340 0.016 0.000 0.208 133 L C 2.195 179.013 176.870 -0.087 0.000 1.073 133 L CA 2.032 56.800 54.840 -0.120 0.000 0.745 133 L CB -0.881 41.098 42.059 -0.133 0.000 0.894 133 L HN 0.143 nan 8.230 nan 0.000 0.432 134 A N -0.688 122.086 122.820 -0.077 0.000 1.978 134 A HA -0.089 4.241 4.320 0.016 0.000 0.220 134 A C 2.315 179.858 177.584 -0.067 0.000 1.170 134 A CA 1.588 53.586 52.037 -0.066 0.000 0.636 134 A CB -1.523 17.443 19.000 -0.055 0.000 0.810 134 A HN 0.556 nan 8.150 nan 0.000 0.448 135 G N 0.465 109.232 108.800 -0.054 0.000 2.402 135 G HA2 -0.199 3.770 3.960 0.016 0.000 0.216 135 G HA3 -0.199 3.770 3.960 0.016 0.000 0.216 135 G C 1.419 176.254 174.900 -0.109 0.000 1.162 135 G CA 1.004 46.063 45.100 -0.068 0.000 0.777 135 G HN 0.804 nan 8.290 nan 0.000 0.539 136 E N 0.469 120.638 120.200 -0.051 0.000 2.150 136 E HA -0.031 4.329 4.350 0.016 0.000 0.193 136 E C 2.157 178.678 176.600 -0.132 0.000 0.985 136 E CA 0.818 57.177 56.400 -0.069 0.000 0.814 136 E CB -0.192 29.503 29.700 -0.008 0.000 0.752 136 E HN 0.325 nan 8.360 nan 0.000 0.466 137 K N 0.716 121.052 120.400 -0.107 0.000 2.062 137 K HA 0.001 4.331 4.320 0.016 0.000 0.205 137 K C 2.315 178.846 176.600 -0.115 0.000 1.051 137 K CA 1.017 57.242 56.287 -0.102 0.000 0.941 137 K CB -0.129 32.325 32.500 -0.076 0.000 0.719 137 K HN 0.185 nan 8.250 nan 0.000 0.440 138 A N 1.324 124.075 122.820 -0.115 0.000 1.933 138 A HA -0.152 4.177 4.320 0.016 0.000 0.218 138 A C 2.040 179.536 177.584 -0.146 0.000 1.175 138 A CA 1.114 53.082 52.037 -0.115 0.000 0.628 138 A CB -0.411 18.525 19.000 -0.107 0.000 0.814 138 A HN 0.209 nan 8.150 nan 0.000 0.444 139 L N -0.187 120.916 121.223 -0.199 0.000 2.027 139 L HA -0.146 4.204 4.340 0.016 0.000 0.206 139 L C 2.447 179.137 176.870 -0.300 0.000 1.074 139 L CA 2.257 56.952 54.840 -0.243 0.000 0.745 139 L CB -0.971 40.908 42.059 -0.300 0.000 0.898 139 L HN 0.498 nan 8.230 nan 0.000 0.433 140 Q N -0.554 119.016 119.800 -0.383 0.000 2.112 140 Q HA -0.241 4.109 4.340 0.016 0.000 0.206 140 Q C 1.534 177.458 176.000 -0.126 0.000 0.987 140 Q CA 1.975 57.564 55.803 -0.357 0.000 0.858 140 Q CB -0.180 28.421 28.738 -0.228 0.000 0.905 140 Q HN 0.562 nan 8.270 nan 0.000 0.420 141 D N -0.795 119.542 120.400 -0.105 0.000 2.323 141 D HA -0.031 4.618 4.640 0.016 0.000 0.209 141 D C 0.724 176.991 176.300 -0.055 0.000 0.973 141 D CA 0.707 54.670 54.000 -0.062 0.000 0.874 141 D CB -0.004 40.760 40.800 -0.059 0.000 0.930 141 D HN 0.182 nan 8.370 nan 0.000 0.521 142 N N -1.071 117.588 118.700 -0.069 0.000 2.250 142 N HA 0.087 4.837 4.740 0.016 0.000 0.190 142 N C -0.642 174.841 175.510 -0.046 0.000 1.116 142 N CA 0.062 53.077 53.050 -0.057 0.000 0.881 142 N CB 1.225 39.672 38.487 -0.067 0.000 1.006 142 N HN -0.012 nan 8.380 nan 0.000 0.491 143 C N 1.014 120.294 119.300 -0.032 0.000 2.789 143 C HA 0.400 4.870 4.460 0.016 0.000 0.367 143 C C -1.840 173.200 174.990 0.083 0.000 1.062 143 C CA -1.527 57.485 59.018 -0.009 0.000 1.297 143 C CB 0.992 28.724 27.740 -0.013 0.000 1.794 143 C HN 0.198 nan 8.230 nan 0.000 0.474 144 P HA -0.044 nan 4.420 nan 0.000 0.221 144 P C 0.109 177.258 177.300 -0.251 0.000 1.150 144 P CA 1.198 64.271 63.100 -0.045 0.000 0.800 144 P CB 0.112 31.748 31.700 -0.106 0.000 0.787 145 K N 1.490 121.645 120.400 -0.409 0.000 2.187 145 K HA 0.099 4.429 4.320 0.016 0.000 0.242 145 K C 0.492 176.843 176.600 -0.415 0.000 1.179 145 K CA -0.217 55.482 56.287 -0.981 0.000 1.097 145 K CB -0.401 31.242 32.500 -1.429 0.000 1.634 145 K HN 0.449 nan 8.250 nan 0.000 0.335 146 H N 0.369 119.409 119.070 -0.050 0.000 2.865 146 H HA 0.512 5.077 4.556 0.016 0.000 0.372 146 H C -1.127 174.397 175.328 0.327 0.000 1.173 146 H CA -1.207 54.950 56.048 0.181 0.000 1.147 146 H CB 1.510 31.302 29.762 0.050 0.000 1.805 146 H HN 0.100 nan 8.280 nan 0.000 0.553 147 L N 3.221 124.627 121.223 0.304 0.000 2.404 147 L HA 0.428 4.777 4.340 0.016 0.000 0.272 147 L C -0.724 175.985 176.870 -0.269 0.000 0.980 147 L CA -0.570 54.279 54.840 0.015 0.000 0.836 147 L CB 1.921 43.840 42.059 -0.234 0.000 1.238 147 L HN 0.509 nan 8.230 nan 0.000 0.408 148 I N 3.308 123.816 120.570 -0.104 0.000 2.362 148 I HA 0.372 4.552 4.170 0.016 0.000 0.289 148 I C -0.847 175.220 176.117 -0.083 0.000 0.994 148 I CA -0.171 61.063 61.300 -0.110 0.000 1.158 148 I CB 1.315 39.375 38.000 0.099 0.000 1.315 148 I HN 0.377 nan 8.210 nan 0.000 0.451 149 F N 5.519 125.513 119.950 0.072 0.000 2.375 149 F HA 0.496 5.033 4.527 0.016 0.000 0.361 149 F C 0.544 176.415 175.800 0.117 0.000 1.117 149 F CA -0.904 57.168 58.000 0.120 0.000 1.037 149 F CB 1.002 40.016 39.000 0.024 0.000 1.192 149 F HN 0.278 nan 8.300 nan 0.000 0.452 150 R N 2.057 122.763 120.500 0.342 0.000 2.265 150 R HA 0.440 4.790 4.340 0.016 0.000 0.314 150 R C 0.034 176.419 176.300 0.142 0.000 1.053 150 R CA -0.118 56.095 56.100 0.188 0.000 0.931 150 R CB 1.722 32.110 30.300 0.146 0.000 1.024 150 R HN 0.607 nan 8.270 nan 0.000 0.457 151 T N 0.415 115.027 114.554 0.096 0.000 2.716 151 T HA 0.639 4.998 4.350 0.016 0.000 0.286 151 T C -1.245 173.475 174.700 0.033 0.000 1.052 151 T CA -0.518 61.615 62.100 0.054 0.000 1.024 151 T CB 1.476 70.385 68.868 0.068 0.000 1.349 151 T HN 0.667 nan 8.240 nan 0.000 0.525 152 S N -0.321 115.395 115.700 0.026 0.000 2.567 152 S HA 0.500 4.979 4.470 0.016 0.000 0.270 152 S C -1.735 172.993 174.600 0.214 0.000 1.152 152 S CA -0.739 57.515 58.200 0.089 0.000 0.835 152 S CB 0.371 63.553 63.200 -0.030 0.000 1.115 152 S HN 0.968 nan 8.310 nan 0.000 0.459 153 W N 0.318 121.630 121.300 0.020 0.000 6.486 153 W HA -0.132 4.538 4.660 0.016 0.000 0.411 153 W C -0.212 176.377 176.519 0.116 0.000 1.595 153 W CA -0.369 57.030 57.345 0.089 0.000 1.075 153 W CB -2.475 26.918 29.460 -0.113 0.000 2.798 153 W HN 0.654 nan 8.180 nan 0.000 1.534 154 V N 2.004 122.067 119.914 0.249 0.000 2.555 154 V HA 0.388 4.517 4.120 0.016 0.000 0.286 154 V C 0.409 176.601 176.094 0.163 0.000 1.044 154 V CA -0.115 62.242 62.300 0.095 0.000 1.026 154 V CB 0.287 32.108 31.823 -0.004 0.000 0.981 154 V HN 0.112 nan 8.190 nan 0.000 0.480 155 Y N 2.616 122.994 120.300 0.130 0.000 2.609 155 Y HA 0.955 5.512 4.550 0.013 0.000 0.342 155 Y C -0.381 175.570 175.900 0.084 0.000 1.058 155 Y CA -1.224 56.957 58.100 0.135 0.000 1.055 155 Y CB 1.776 40.372 38.460 0.227 0.000 1.292 155 Y HN 0.759 nan 8.280 nan 0.000 0.476 156 A N 0.216 123.172 122.820 0.226 0.000 2.609 156 A HA 0.627 4.957 4.320 0.016 0.000 0.291 156 A C 0.467 178.167 177.584 0.194 0.000 1.096 156 A CA -0.507 51.622 52.037 0.154 0.000 0.684 156 A CB 1.000 20.030 19.000 0.050 0.000 1.282 156 A HN 1.456 nan 8.150 nan 0.000 0.412 157 G N -0.513 108.373 108.800 0.144 0.000 2.712 157 G HA2 0.156 4.125 3.960 0.016 0.000 0.212 157 G HA3 0.156 4.125 3.960 0.016 0.000 0.212 157 G C 0.586 175.491 174.900 0.009 0.000 1.142 157 G CA 0.569 45.714 45.100 0.075 0.000 0.789 157 G HN 0.648 nan 8.290 nan 0.000 0.535 158 K N 0.856 121.245 120.400 -0.019 0.000 2.253 158 K HA 0.509 4.839 4.320 0.016 0.000 0.277 158 K C 0.640 177.169 176.600 -0.118 0.000 1.053 158 K CA 0.364 56.571 56.287 -0.134 0.000 0.892 158 K CB 0.407 32.711 32.500 -0.328 0.000 1.102 158 K HN 0.282 nan 8.250 nan 0.000 0.469 159 G N 3.013 111.747 108.800 -0.110 0.000 2.660 159 G HA2 -0.286 3.684 3.960 0.016 0.000 0.215 159 G HA3 -0.286 3.684 3.960 0.016 0.000 0.215 159 G C -0.775 174.101 174.900 -0.041 0.000 1.345 159 G CA -0.553 44.496 45.100 -0.084 0.000 0.877 159 G HN 0.777 nan 8.290 nan 0.000 0.549 160 N N 0.734 119.413 118.700 -0.035 0.000 2.518 160 N HA 0.500 5.249 4.740 0.016 0.000 0.266 160 N C 0.227 175.745 175.510 0.013 0.000 1.196 160 N CA 0.720 53.757 53.050 -0.021 0.000 0.947 160 N CB 0.351 38.819 38.487 -0.032 0.000 1.098 160 N HN 1.059 nan 8.380 nan 0.000 0.450 161 N N 1.349 120.061 118.700 0.019 0.000 2.825 161 N HA 0.174 4.923 4.740 0.016 0.000 0.253 161 N C -0.181 175.353 175.510 0.041 0.000 1.426 161 N CA -0.833 52.267 53.050 0.082 0.000 0.851 161 N CB 0.095 38.674 38.487 0.154 0.000 1.470 161 N HN 0.323 nan 8.380 nan 0.000 0.517 162 F N 0.907 120.815 119.950 -0.070 0.000 2.091 162 F HA -0.088 4.451 4.527 0.019 0.000 0.299 162 F C 2.159 177.797 175.800 -0.270 0.000 1.103 162 F CA 2.508 60.383 58.000 -0.210 0.000 1.228 162 F CB -0.740 38.108 39.000 -0.253 0.000 0.984 162 F HN 0.711 nan 8.300 nan 0.000 0.477 163 A N 0.375 122.999 122.820 -0.326 0.000 1.865 163 A HA -0.251 4.079 4.320 0.016 0.000 0.217 163 A C 2.318 179.729 177.584 -0.289 0.000 1.191 163 A CA 2.157 53.955 52.037 -0.397 0.000 0.623 163 A CB -0.890 17.994 19.000 -0.194 0.000 0.826 163 A HN 0.476 nan 8.150 nan 0.000 0.444 164 K N -0.826 119.479 120.400 -0.159 0.000 2.001 164 K HA -0.176 4.153 4.320 0.016 0.000 0.214 164 K C 2.370 178.893 176.600 -0.128 0.000 1.050 164 K CA 2.181 58.409 56.287 -0.097 0.000 0.934 164 K CB -0.689 31.777 32.500 -0.057 0.000 0.718 164 K HN 0.764 nan 8.250 nan 0.000 0.443 165 T N 0.112 114.567 114.554 -0.166 0.000 2.699 165 T HA -0.188 4.171 4.350 0.016 0.000 0.268 165 T C 1.933 176.508 174.700 -0.209 0.000 1.036 165 T CA 1.346 63.346 62.100 -0.168 0.000 1.147 165 T CB -0.149 68.620 68.868 -0.166 0.000 0.862 165 T HN 0.002 nan 8.240 nan 0.000 0.446 166 M N 0.780 120.160 119.600 -0.367 0.000 2.175 166 M HA 0.223 4.713 4.480 0.016 0.000 0.264 166 M C 2.453 178.744 176.300 -0.016 0.000 1.063 166 M CA 0.988 56.105 55.300 -0.305 0.000 1.119 166 M CB -1.212 30.963 32.600 -0.708 0.000 1.377 166 M HN 0.311 nan 8.290 nan 0.000 0.415 167 L N -0.833 120.371 121.223 -0.031 0.000 2.093 167 L HA -0.191 4.159 4.340 0.016 0.000 0.208 167 L C 2.701 179.584 176.870 0.022 0.000 1.085 167 L CA 1.011 55.901 54.840 0.083 0.000 0.755 167 L CB -0.485 41.624 42.059 0.084 0.000 0.904 167 L HN 0.283 nan 8.230 nan 0.000 0.435 168 R N -0.128 120.358 120.500 -0.024 0.000 2.096 168 R HA -0.150 4.199 4.340 0.016 0.000 0.235 168 R C 2.257 178.529 176.300 -0.047 0.000 1.127 168 R CA 1.247 57.325 56.100 -0.036 0.000 0.968 168 R CB -0.245 30.026 30.300 -0.048 0.000 0.861 168 R HN 0.353 nan 8.270 nan 0.000 0.440 169 L N -0.510 120.681 121.223 -0.053 0.000 2.056 169 L HA -0.084 4.265 4.340 0.016 0.000 0.207 169 L C 2.501 179.315 176.870 -0.094 0.000 1.078 169 L CA 1.097 55.897 54.840 -0.067 0.000 0.749 169 L CB -0.485 41.534 42.059 -0.067 0.000 0.901 169 L HN 0.216 nan 8.230 nan 0.000 0.433 170 A N -0.465 122.292 122.820 -0.105 0.000 2.121 170 A HA -0.143 4.187 4.320 0.016 0.000 0.218 170 A C 2.278 179.770 177.584 -0.154 0.000 1.154 170 A CA 1.181 53.082 52.037 -0.227 0.000 0.679 170 A CB -0.225 18.538 19.000 -0.396 0.000 0.795 170 A HN 0.304 nan 8.150 nan 0.000 0.458 171 K N -0.634 119.712 120.400 -0.090 0.000 2.098 171 K HA -0.067 4.263 4.320 0.016 0.000 0.203 171 K C 2.047 178.604 176.600 -0.072 0.000 1.051 171 K CA 1.269 57.512 56.287 -0.074 0.000 0.957 171 K CB 0.021 32.491 32.500 -0.049 0.000 0.738 171 K HN 0.730 nan 8.250 nan 0.000 0.447 172 E N 0.727 120.887 120.200 -0.068 0.000 2.307 172 E HA -0.008 4.351 4.350 0.016 0.000 0.195 172 E C 0.272 176.832 176.600 -0.066 0.000 0.975 172 E CA 0.077 56.441 56.400 -0.060 0.000 0.878 172 E CB 0.529 30.198 29.700 -0.050 0.000 0.845 172 E HN 0.051 nan 8.360 nan 0.000 0.488 173 R N 0.594 121.044 120.500 -0.082 0.000 2.720 173 R HA 0.211 4.560 4.340 0.016 0.000 0.272 173 R C 0.852 177.093 176.300 -0.100 0.000 0.991 173 R CA -0.264 55.786 56.100 -0.083 0.000 1.010 173 R CB 1.397 31.648 30.300 -0.082 0.000 1.141 173 R HN 0.083 nan 8.270 nan 0.000 0.494 174 Q N 0.320 120.071 119.800 -0.082 0.000 2.204 174 Q HA -0.007 4.343 4.340 0.016 0.000 0.198 174 Q C -0.121 175.827 176.000 -0.088 0.000 0.946 174 Q CA 1.024 56.778 55.803 -0.081 0.000 0.859 174 Q CB 0.664 29.368 28.738 -0.056 0.000 0.946 174 Q HN 0.687 nan 8.270 nan 0.000 0.474 175 T N -1.749 112.760 114.554 -0.074 0.000 2.912 175 T HA 0.635 4.994 4.350 0.016 0.000 0.299 175 T C -0.785 173.878 174.700 -0.061 0.000 1.052 175 T CA -0.890 61.173 62.100 -0.062 0.000 0.996 175 T CB 1.495 70.344 68.868 -0.031 0.000 1.070 175 T HN 0.120 nan 8.240 nan 0.000 0.465 176 L N 1.753 122.947 121.223 -0.049 0.000 2.354 176 L HA 0.719 5.069 4.340 0.016 0.000 0.269 176 L C -0.108 176.769 176.870 0.011 0.000 1.005 176 L CA -1.092 53.729 54.840 -0.031 0.000 0.819 176 L CB 2.426 44.470 42.059 -0.025 0.000 1.311 176 L HN 0.813 nan 8.230 nan 0.000 0.423 177 S N 1.953 117.636 115.700 -0.028 0.000 2.498 177 S HA 0.634 5.114 4.470 0.016 0.000 0.324 177 S C -1.175 173.415 174.600 -0.018 0.000 1.071 177 S CA -0.460 57.718 58.200 -0.037 0.000 1.113 177 S CB 1.126 64.224 63.200 -0.169 0.000 0.976 177 S HN 0.373 nan 8.310 nan 0.000 0.462 178 V N 6.973 126.945 119.914 0.097 0.000 2.733 178 V HA 0.527 4.657 4.120 0.016 0.000 0.306 178 V C -0.436 175.771 176.094 0.188 0.000 1.084 178 V CA -0.997 61.393 62.300 0.151 0.000 0.905 178 V CB 1.774 33.749 31.823 0.253 0.000 1.010 178 V HN 0.944 nan 8.190 nan 0.000 0.424 179 I N 5.341 126.003 120.570 0.153 0.000 2.919 179 I HA 0.014 4.194 4.170 0.016 0.000 0.303 179 I C 0.973 177.213 176.117 0.205 0.000 1.221 179 I CA 0.823 62.226 61.300 0.171 0.000 1.444 179 I CB 0.259 38.367 38.000 0.179 0.000 1.331 179 I HN 0.769 nan 8.210 nan 0.000 0.572 180 N N 3.366 122.135 118.700 0.114 0.000 2.240 180 N HA 0.037 4.786 4.740 0.016 0.000 0.240 180 N C -0.032 175.484 175.510 0.010 0.000 1.277 180 N CA -0.151 52.919 53.050 0.033 0.000 0.873 180 N CB 0.256 38.688 38.487 -0.092 0.000 1.222 180 N HN 0.665 nan 8.380 nan 0.000 0.507 181 D N -1.878 118.590 120.400 0.113 0.000 2.520 181 D HA 0.093 4.743 4.640 0.016 0.000 0.223 181 D C -0.207 176.326 176.300 0.388 0.000 1.186 181 D CA 0.116 54.270 54.000 0.257 0.000 0.821 181 D CB -0.132 40.805 40.800 0.227 0.000 1.072 181 D HN 0.149 nan 8.370 nan 0.000 0.518 182 Q N 0.187 120.179 119.800 0.320 0.000 2.271 182 Q HA 0.425 4.774 4.340 0.016 0.000 0.258 182 Q C -1.267 174.958 176.000 0.377 0.000 0.936 182 Q CA -0.625 55.458 55.803 0.466 0.000 0.909 182 Q CB 1.702 30.789 28.738 0.581 0.000 1.253 182 Q HN 0.129 nan 8.270 nan 0.000 0.440 183 Y N 0.268 120.676 120.300 0.180 0.000 2.376 183 Y HA 0.747 5.308 4.550 0.017 0.000 0.340 183 Y C 0.605 176.197 175.900 -0.513 0.000 0.965 183 Y CA -0.467 57.584 58.100 -0.082 0.000 1.078 183 Y CB 2.347 40.755 38.460 -0.085 0.000 1.193 183 Y HN 0.775 nan 8.280 nan 0.000 0.452 184 G N 0.352 108.546 108.800 -1.009 0.000 2.490 184 G HA2 0.631 4.601 3.960 0.016 0.000 0.308 184 G HA3 0.631 4.601 3.960 0.016 0.000 0.308 184 G C -2.036 172.095 174.900 -1.281 0.000 1.286 184 G CA -0.397 43.824 45.100 -1.465 0.000 0.825 184 G HN 0.738 nan 8.290 nan 0.000 0.479 185 A N 0.615 122.806 122.820 -1.049 0.000 2.340 185 A HA 0.822 5.152 4.320 0.016 0.000 0.297 185 A C -2.868 174.459 177.584 -0.428 0.000 1.195 185 A CA -1.413 50.225 52.037 -0.666 0.000 0.769 185 A CB 1.478 20.296 19.000 -0.304 0.000 1.163 185 A HN 0.306 nan 8.150 nan 0.000 0.472 186 P HA 0.186 nan 4.420 nan 0.000 0.264 186 P C -0.271 177.148 177.300 0.199 0.000 1.193 186 P CA 0.779 63.880 63.100 0.000 0.000 0.763 186 P CB 0.716 32.173 31.700 -0.406 0.000 0.810 187 T N 2.703 117.355 114.554 0.164 0.000 2.809 187 T HA 0.503 4.863 4.350 0.016 0.000 0.284 187 T C 0.380 174.845 174.700 -0.391 0.000 0.992 187 T CA -0.545 61.540 62.100 -0.025 0.000 0.957 187 T CB 1.328 70.163 68.868 -0.055 0.000 0.942 187 T HN 0.366 nan 8.240 nan 0.000 0.439 188 G N 1.139 109.619 108.800 -0.534 0.000 2.406 188 G HA2 0.454 4.424 3.960 0.016 0.000 0.251 188 G HA3 0.454 4.424 3.960 0.016 0.000 0.251 188 G C 1.149 175.790 174.900 -0.432 0.000 1.271 188 G CA -0.224 44.355 45.100 -0.867 0.000 0.859 188 G HN 0.892 nan 8.290 nan 0.000 0.540 189 A N 1.945 124.526 122.820 -0.399 0.000 1.948 189 A HA -0.126 4.203 4.320 0.016 0.000 0.220 189 A C 2.055 179.552 177.584 -0.145 0.000 1.177 189 A CA 2.058 53.963 52.037 -0.220 0.000 0.636 189 A CB -0.373 18.544 19.000 -0.137 0.000 0.815 189 A HN 0.778 nan 8.150 nan 0.000 0.449 190 E N -0.959 119.174 120.200 -0.111 0.000 2.058 190 E HA -0.231 4.128 4.350 0.016 0.000 0.194 190 E C 1.976 178.533 176.600 -0.072 0.000 0.997 190 E CA 1.423 57.788 56.400 -0.059 0.000 0.801 190 E CB -0.300 29.391 29.700 -0.015 0.000 0.746 190 E HN 0.554 nan 8.360 nan 0.000 0.450 191 L N 0.912 122.080 121.223 -0.092 0.000 2.056 191 L HA -0.149 4.200 4.340 0.016 0.000 0.207 191 L C 2.087 178.880 176.870 -0.127 0.000 1.078 191 L CA 1.410 56.197 54.840 -0.089 0.000 0.749 191 L CB -0.219 41.788 42.059 -0.086 0.000 0.901 191 L HN 0.104 nan 8.230 nan 0.000 0.433 192 L N -0.684 120.447 121.223 -0.154 0.000 2.017 192 L HA -0.189 4.161 4.340 0.016 0.000 0.208 192 L C 2.688 179.499 176.870 -0.098 0.000 1.073 192 L CA 1.316 56.065 54.840 -0.153 0.000 0.745 192 L CB -0.914 41.038 42.059 -0.178 0.000 0.894 192 L HN 0.373 nan 8.230 nan 0.000 0.432 193 A N -0.331 122.431 122.820 -0.096 0.000 1.902 193 A HA -0.221 4.108 4.320 0.016 0.000 0.217 193 A C 1.932 179.473 177.584 -0.070 0.000 1.181 193 A CA 1.978 53.977 52.037 -0.064 0.000 0.623 193 A CB -0.486 18.467 19.000 -0.079 0.000 0.818 193 A HN 0.373 nan 8.150 nan 0.000 0.443 194 D N -0.572 119.786 120.400 -0.071 0.000 2.123 194 D HA -0.093 4.556 4.640 0.016 0.000 0.200 194 D C 2.024 178.306 176.300 -0.030 0.000 0.976 194 D CA 1.243 55.206 54.000 -0.063 0.000 0.831 194 D CB -0.655 40.148 40.800 0.006 0.000 0.974 194 D HN 0.416 nan 8.370 nan 0.000 0.469 195 C N 0.721 120.007 119.300 -0.024 0.000 2.413 195 C HA -0.106 4.364 4.460 0.016 0.000 0.277 195 C C 2.843 177.766 174.990 -0.111 0.000 1.265 195 C CA 1.076 60.086 59.018 -0.014 0.000 1.752 195 C CB -0.949 26.660 27.740 -0.218 0.000 1.998 195 C HN 0.404 nan 8.230 nan 0.000 0.489 196 T N 0.970 115.447 114.554 -0.129 0.000 2.746 196 T HA -0.134 4.226 4.350 0.016 0.000 0.267 196 T C 2.105 176.761 174.700 -0.073 0.000 1.039 196 T CA 1.677 63.760 62.100 -0.029 0.000 1.142 196 T CB -0.394 68.566 68.868 0.153 0.000 0.866 196 T HN 0.652 nan 8.240 nan 0.000 0.444 197 A N 1.542 124.276 122.820 -0.143 0.000 1.877 197 A HA -0.196 4.134 4.320 0.016 0.000 0.216 197 A C 2.105 179.519 177.584 -0.283 0.000 1.186 197 A CA 1.516 53.413 52.037 -0.232 0.000 0.620 197 A CB -0.838 17.973 19.000 -0.316 0.000 0.822 197 A HN 0.552 nan 8.150 nan 0.000 0.443 198 H N -0.390 118.627 119.070 -0.089 0.000 2.353 198 H HA -0.027 4.539 4.556 0.016 0.000 0.300 198 H C 2.575 177.815 175.328 -0.147 0.000 1.090 198 H CA 1.454 57.447 56.048 -0.092 0.000 1.327 198 H CB -0.650 29.072 29.762 -0.067 0.000 1.383 198 H HN 0.527 nan 8.280 nan 0.000 0.508 199 A N 1.049 123.747 122.820 -0.204 0.000 1.933 199 A HA -0.115 4.214 4.320 0.016 0.000 0.218 199 A C 2.678 180.129 177.584 -0.222 0.000 1.175 199 A CA 1.169 52.887 52.037 -0.531 0.000 0.628 199 A CB -0.806 17.664 19.000 -0.884 0.000 0.814 199 A HN 0.267 nan 8.150 nan 0.000 0.444 200 I N -0.776 119.682 120.570 -0.187 0.000 2.163 200 I HA -0.296 3.884 4.170 0.016 0.000 0.243 200 I C 2.775 178.761 176.117 -0.219 0.000 1.085 200 I CA 1.552 62.714 61.300 -0.229 0.000 1.347 200 I CB -0.251 37.654 38.000 -0.159 0.000 1.044 200 I HN 0.277 nan 8.210 nan 0.000 0.408 201 R N -0.161 120.264 120.500 -0.124 0.000 2.115 201 R HA -0.102 4.248 4.340 0.016 0.000 0.230 201 R C 2.248 178.517 176.300 -0.052 0.000 1.111 201 R CA 1.081 57.134 56.100 -0.079 0.000 0.976 201 R CB -0.337 29.943 30.300 -0.033 0.000 0.870 201 R HN 0.253 nan 8.270 nan 0.000 0.445 202 V N 0.979 120.890 119.914 -0.004 0.000 2.307 202 V HA -0.237 3.892 4.120 0.016 0.000 0.245 202 V C 2.478 178.545 176.094 -0.044 0.000 1.045 202 V CA 1.984 64.302 62.300 0.030 0.000 1.024 202 V CB -0.708 31.227 31.823 0.187 0.000 0.651 202 V HN 0.382 nan 8.190 nan 0.000 0.449 203 A N -0.331 122.405 122.820 -0.140 0.000 1.908 203 A HA -0.204 4.126 4.320 0.016 0.000 0.218 203 A C 2.212 179.596 177.584 -0.332 0.000 1.181 203 A CA 1.935 53.726 52.037 -0.410 0.000 0.627 203 A CB -0.624 17.737 19.000 -1.066 0.000 0.818 203 A HN 0.508 nan 8.150 nan 0.000 0.445 204 L N -0.287 120.754 121.223 -0.303 0.000 2.191 204 L HA -0.172 4.177 4.340 0.016 0.000 0.212 204 L C 1.807 178.701 176.870 0.040 0.000 1.103 204 L CA 1.098 55.895 54.840 -0.072 0.000 0.769 204 L CB -0.353 41.661 42.059 -0.076 0.000 0.908 204 L HN 0.416 nan 8.230 nan 0.000 0.438 205 N N -0.330 118.373 118.700 0.005 0.000 2.388 205 N HA 0.032 4.782 4.740 0.016 0.000 0.176 205 N C 0.003 175.535 175.510 0.037 0.000 1.062 205 N CA 0.584 53.649 53.050 0.025 0.000 0.895 205 N CB 0.435 38.925 38.487 0.005 0.000 1.018 205 N HN 0.277 nan 8.380 nan 0.000 0.456 206 K N 0.683 121.106 120.400 0.038 0.000 2.701 206 K HA 0.285 4.614 4.320 0.016 0.000 0.212 206 K C -2.204 174.468 176.600 0.121 0.000 1.035 206 K CA -1.366 54.951 56.287 0.049 0.000 1.048 206 K CB 2.397 34.893 32.500 -0.007 0.000 1.234 206 K HN -0.185 nan 8.250 nan 0.000 0.540 207 P HA -0.149 nan 4.420 nan 0.000 0.222 207 P C 0.348 177.811 177.300 0.270 0.000 1.147 207 P CA 0.996 64.339 63.100 0.405 0.000 0.790 207 P CB 0.332 32.207 31.700 0.291 0.000 0.780 208 E N -0.226 120.053 120.200 0.132 0.000 2.273 208 E HA -0.152 4.208 4.350 0.016 0.000 0.198 208 E C 1.744 178.397 176.600 0.088 0.000 1.002 208 E CA 1.287 57.732 56.400 0.075 0.000 0.828 208 E CB -1.089 28.627 29.700 0.027 0.000 0.747 208 E HN 0.269 nan 8.360 nan 0.000 0.491 209 V N -1.845 118.134 119.914 0.107 0.000 3.510 209 V HA 0.209 4.339 4.120 0.016 0.000 0.270 209 V C 1.013 177.295 176.094 0.313 0.000 1.201 209 V CA 0.172 62.528 62.300 0.094 0.000 1.166 209 V CB -1.137 30.600 31.823 -0.143 0.000 0.825 209 V HN 0.145 nan 8.190 nan 0.000 0.484 210 A N 0.451 123.474 122.820 0.338 0.000 2.561 210 A HA 0.573 4.903 4.320 0.016 0.000 0.234 210 A C 0.934 178.565 177.584 0.078 0.000 1.055 210 A CA 1.019 53.229 52.037 0.288 0.000 0.756 210 A CB -0.720 18.314 19.000 0.057 0.000 0.986 210 A HN 1.902 nan 8.150 nan 0.000 0.505 211 G N -0.236 108.574 108.800 0.015 0.000 2.332 211 G HA2 0.433 4.402 3.960 0.016 0.000 0.265 211 G HA3 0.433 4.402 3.960 0.016 0.000 0.265 211 G C -1.367 173.619 174.900 0.144 0.000 1.329 211 G CA -0.246 44.860 45.100 0.010 0.000 0.949 211 G HN 1.717 nan 8.290 nan 0.000 0.476 212 L N 0.424 121.610 121.223 -0.063 0.000 2.282 212 L HA 0.875 5.224 4.340 0.016 0.000 0.288 212 L C -1.327 175.404 176.870 -0.232 0.000 1.033 212 L CA -0.967 53.875 54.840 0.003 0.000 0.807 212 L CB 0.872 42.950 42.059 0.032 0.000 1.209 212 L HN 0.559 nan 8.230 nan 0.000 0.423 213 Y N 2.898 123.410 120.300 0.352 0.000 2.477 213 Y HA 0.447 5.006 4.550 0.016 0.000 0.347 213 Y C -0.288 175.914 175.900 0.503 0.000 0.981 213 Y CA -0.625 57.749 58.100 0.457 0.000 1.033 213 Y CB 1.590 40.510 38.460 0.766 0.000 1.245 213 Y HN 0.563 nan 8.280 nan 0.000 0.455 214 H N 3.099 122.423 119.070 0.424 0.000 2.580 214 H HA 0.449 5.015 4.556 0.016 0.000 0.322 214 H C -1.138 174.308 175.328 0.196 0.000 1.082 214 H CA -0.656 55.569 56.048 0.295 0.000 1.383 214 H CB 1.421 31.336 29.762 0.255 0.000 1.450 214 H HN 0.327 nan 8.280 nan 0.000 0.505 215 L N 5.660 126.985 121.223 0.170 0.000 2.529 215 L HA 0.302 4.651 4.340 0.016 0.000 0.260 215 L C -1.233 175.570 176.870 -0.112 0.000 0.997 215 L CA -0.569 54.191 54.840 -0.133 0.000 0.885 215 L CB 0.927 42.752 42.059 -0.390 0.000 1.185 215 L HN 0.467 nan 8.230 nan 0.000 0.442 216 V N 1.665 121.521 119.914 -0.097 0.000 3.147 216 V HA 0.990 5.120 4.120 0.016 0.000 0.306 216 V C 0.309 176.369 176.094 -0.057 0.000 1.209 216 V CA -0.559 61.695 62.300 -0.077 0.000 1.023 216 V CB 1.214 32.993 31.823 -0.072 0.000 1.059 216 V HN 0.903 nan 8.190 nan 0.000 0.435 217 A N 1.416 124.222 122.820 -0.024 0.000 2.507 217 A HA 0.646 4.976 4.320 0.016 0.000 0.235 217 A C 0.965 178.584 177.584 0.057 0.000 1.070 217 A CA 0.573 52.632 52.037 0.036 0.000 0.768 217 A CB -0.306 18.768 19.000 0.124 0.000 1.011 217 A HN 2.250 nan 8.150 nan 0.000 0.502 218 G N -0.554 108.288 108.800 0.071 0.000 2.667 218 G HA2 0.592 4.562 3.960 0.016 0.000 0.250 218 G HA3 0.592 4.562 3.960 0.016 0.000 0.250 218 G C 0.765 175.758 174.900 0.155 0.000 1.212 218 G CA 0.560 45.706 45.100 0.076 0.000 0.874 218 G HN 2.365 nan 8.290 nan 0.000 0.561 219 G N -1.524 107.352 108.800 0.126 0.000 2.681 219 G HA2 0.353 4.322 3.960 0.016 0.000 0.220 219 G HA3 0.353 4.322 3.960 0.016 0.000 0.220 219 G C 0.053 175.044 174.900 0.150 0.000 1.353 219 G CA 0.543 45.760 45.100 0.195 0.000 0.872 219 G HN 2.358 nan 8.290 nan 0.000 0.557 220 T N -2.191 112.473 114.554 0.183 0.000 3.047 220 T HA 0.758 5.118 4.350 0.016 0.000 0.340 220 T C -0.486 174.201 174.700 -0.021 0.000 1.421 220 T CA 1.260 63.335 62.100 -0.042 0.000 1.090 220 T CB 1.662 70.524 68.868 -0.010 0.000 1.292 220 T HN 2.349 nan 8.240 nan 0.000 0.480 221 T N 1.169 115.536 114.554 -0.312 0.000 2.665 221 T HA 0.801 5.161 4.350 0.016 0.000 0.303 221 T C -0.946 173.547 174.700 -0.345 0.000 1.334 221 T CA 0.193 62.127 62.100 -0.277 0.000 1.011 221 T CB 1.349 69.947 68.868 -0.450 0.000 1.573 221 T HN 1.305 nan 8.240 nan 0.000 0.492 222 T N -1.367 113.034 114.554 -0.255 0.000 2.926 222 T HA 0.476 4.836 4.350 0.016 0.000 0.289 222 T C 0.572 175.188 174.700 -0.140 0.000 1.054 222 T CA -0.710 61.261 62.100 -0.214 0.000 1.015 222 T CB 1.148 69.863 68.868 -0.256 0.000 1.167 222 T HN 0.764 nan 8.240 nan 0.000 0.526 223 W N -0.418 120.840 121.300 -0.070 0.000 2.342 223 W HA -0.091 4.577 4.660 0.013 0.000 0.297 223 W C 2.699 179.260 176.519 0.071 0.000 1.213 223 W CA 1.297 58.504 57.345 -0.231 0.000 1.251 223 W CB -0.402 28.805 29.460 -0.421 0.000 1.136 223 W HN 0.870 nan 8.180 nan 0.000 0.526 224 H N 0.553 119.756 119.070 0.221 0.000 2.321 224 H HA -0.151 4.416 4.556 0.017 0.000 0.300 224 H C 1.089 176.523 175.328 0.177 0.000 1.087 224 H CA 2.302 58.466 56.048 0.193 0.000 1.319 224 H CB -0.234 29.609 29.762 0.135 0.000 1.379 224 H HN 0.075 nan 8.280 nan 0.000 0.501 225 D N -0.481 120.024 120.400 0.175 0.000 2.178 225 D HA -0.125 4.525 4.640 0.016 0.000 0.202 225 D C 2.098 178.531 176.300 0.222 0.000 0.974 225 D CA 0.756 54.841 54.000 0.142 0.000 0.841 225 D CB -0.360 40.553 40.800 0.189 0.000 0.953 225 D HN 0.464 nan 8.370 nan 0.000 0.478 226 Y N 0.898 121.220 120.300 0.038 0.000 2.097 226 Y HA -0.302 4.257 4.550 0.015 0.000 0.282 226 Y C 2.313 178.273 175.900 0.100 0.000 1.152 226 Y CA 1.116 59.256 58.100 0.067 0.000 1.136 226 Y CB 0.043 38.437 38.460 -0.110 0.000 0.975 226 Y HN 0.014 nan 8.280 nan 0.000 0.498 227 A N 0.433 123.347 122.820 0.157 0.000 1.898 227 A HA -0.152 4.177 4.320 0.016 0.000 0.216 227 A C 2.323 179.532 177.584 -0.624 0.000 1.181 227 A CA 1.545 53.349 52.037 -0.388 0.000 0.620 227 A CB -1.309 17.513 19.000 -0.297 0.000 0.819 227 A HN 0.603 nan 8.150 nan 0.000 0.442 228 A N -0.354 122.333 122.820 -0.221 0.000 1.978 228 A HA -0.093 4.237 4.320 0.016 0.000 0.220 228 A C 2.184 179.774 177.584 0.010 0.000 1.170 228 A CA 1.720 53.732 52.037 -0.042 0.000 0.636 228 A CB -0.609 18.358 19.000 -0.054 0.000 0.810 228 A HN 0.774 nan 8.150 nan 0.000 0.448 229 L N -0.494 120.763 121.223 0.056 0.000 2.056 229 L HA -0.078 4.271 4.340 0.016 0.000 0.207 229 L C 2.320 179.225 176.870 0.058 0.000 1.078 229 L CA 1.590 56.495 54.840 0.107 0.000 0.749 229 L CB -0.289 41.904 42.059 0.224 0.000 0.901 229 L HN 0.127 nan 8.230 nan 0.000 0.433 230 V N -0.037 119.850 119.914 -0.045 0.000 2.287 230 V HA -0.330 3.799 4.120 0.016 0.000 0.248 230 V C 2.288 178.374 176.094 -0.014 0.000 1.053 230 V CA 2.506 64.743 62.300 -0.105 0.000 1.027 230 V CB -0.813 30.798 31.823 -0.354 0.000 0.646 230 V HN 0.444 nan 8.190 nan 0.000 0.447 231 F N -0.207 119.767 119.950 0.039 0.000 2.113 231 F HA -0.181 4.353 4.527 0.011 0.000 0.297 231 F C 2.601 178.412 175.800 0.019 0.000 1.103 231 F CA 1.445 59.450 58.000 0.009 0.000 1.248 231 F CB -0.478 38.509 39.000 -0.023 0.000 0.999 231 F HN 0.190 nan 8.300 nan 0.000 0.475 232 D N 0.804 121.325 120.400 0.202 0.000 2.106 232 D HA -0.200 4.450 4.640 0.016 0.000 0.191 232 D C 2.030 178.395 176.300 0.108 0.000 0.997 232 D CA 1.585 55.659 54.000 0.123 0.000 0.834 232 D CB -0.096 40.760 40.800 0.093 0.000 0.956 232 D HN 0.204 nan 8.370 nan 0.000 0.448 233 E N 0.359 120.637 120.200 0.131 0.000 2.077 233 E HA -0.141 4.218 4.350 0.016 0.000 0.193 233 E C 2.077 178.795 176.600 0.197 0.000 0.989 233 E CA 0.960 57.464 56.400 0.174 0.000 0.800 233 E CB -0.464 29.363 29.700 0.212 0.000 0.746 233 E HN 0.366 nan 8.360 nan 0.000 0.452 234 A N 1.335 124.264 122.820 0.182 0.000 1.972 234 A HA -0.173 4.156 4.320 0.016 0.000 0.219 234 A C 2.179 179.674 177.584 -0.147 0.000 1.169 234 A CA 1.235 53.210 52.037 -0.103 0.000 0.635 234 A CB -0.362 18.645 19.000 0.011 0.000 0.810 234 A HN 0.097 nan 8.150 nan 0.000 0.446 235 R N -0.236 120.252 120.500 -0.021 0.000 2.066 235 R HA -0.086 4.263 4.340 0.016 0.000 0.232 235 R C 2.029 178.304 176.300 -0.041 0.000 1.131 235 R CA 1.623 57.702 56.100 -0.035 0.000 0.955 235 R CB -0.281 30.022 30.300 0.004 0.000 0.851 235 R HN 0.485 nan 8.270 nan 0.000 0.432 236 K N 0.186 120.582 120.400 -0.007 0.000 2.280 236 K HA -0.059 4.270 4.320 0.016 0.000 0.202 236 K C 1.654 178.244 176.600 -0.017 0.000 1.047 236 K CA 1.189 57.477 56.287 0.001 0.000 0.942 236 K CB 0.074 32.593 32.500 0.032 0.000 0.739 236 K HN 0.139 nan 8.250 nan 0.000 0.457 237 A N 0.267 123.047 122.820 -0.068 0.000 2.251 237 A HA 0.257 4.587 4.320 0.016 0.000 0.209 237 A C 1.335 178.830 177.584 -0.149 0.000 1.187 237 A CA 0.589 52.564 52.037 -0.103 0.000 0.823 237 A CB -0.184 18.699 19.000 -0.196 0.000 0.846 237 A HN 0.363 nan 8.150 nan 0.000 0.486 238 G N -0.627 108.092 108.800 -0.133 0.000 2.141 238 G HA2 -0.182 3.788 3.960 0.016 0.000 0.242 238 G HA3 -0.182 3.788 3.960 0.016 0.000 0.242 238 G C -0.039 174.770 174.900 -0.152 0.000 0.982 238 G CA 0.104 45.136 45.100 -0.114 0.000 0.662 238 G HN 0.333 nan 8.290 nan 0.000 0.527 239 I N 2.897 123.325 120.570 -0.237 0.000 2.379 239 I HA 0.255 4.435 4.170 0.016 0.000 0.290 239 I C 1.309 177.337 176.117 -0.147 0.000 1.063 239 I CA 0.084 61.245 61.300 -0.232 0.000 1.351 239 I CB -0.064 37.715 38.000 -0.369 0.000 1.410 239 I HN 0.304 nan 8.210 nan 0.000 0.505 240 T N 5.891 120.380 114.554 -0.109 0.000 2.869 240 T HA 0.590 4.949 4.350 0.016 0.000 0.295 240 T C -0.128 174.517 174.700 -0.090 0.000 0.987 240 T CA -0.699 61.349 62.100 -0.087 0.000 1.109 240 T CB 1.088 69.914 68.868 -0.070 0.000 0.932 240 T HN 0.355 nan 8.240 nan 0.000 0.518 241 L N 2.917 124.082 121.223 -0.096 0.000 2.319 241 L HA 0.514 4.864 4.340 0.016 0.000 0.281 241 L C 1.604 178.402 176.870 -0.121 0.000 1.005 241 L CA -1.300 53.468 54.840 -0.121 0.000 0.828 241 L CB 1.382 43.343 42.059 -0.162 0.000 1.227 241 L HN 0.917 nan 8.230 nan 0.000 0.415 242 A N 4.258 127.010 122.820 -0.114 0.000 1.903 242 A HA -0.176 4.153 4.320 0.016 0.000 0.219 242 A C 1.162 178.673 177.584 -0.121 0.000 1.191 242 A CA 0.902 52.879 52.037 -0.101 0.000 0.638 242 A CB -0.408 18.537 19.000 -0.090 0.000 0.823 242 A HN 0.702 nan 8.150 nan 0.000 0.451 243 L N 0.946 122.065 121.223 -0.174 0.000 2.720 243 L HA -0.064 4.286 4.340 0.016 0.000 0.289 243 L C 1.361 178.133 176.870 -0.163 0.000 1.232 243 L CA 1.195 55.907 54.840 -0.214 0.000 0.915 243 L CB 0.556 42.380 42.059 -0.391 0.000 1.184 243 L HN 0.552 nan 8.230 nan 0.000 0.491 244 T N -0.327 114.155 114.554 -0.119 0.000 2.986 244 T HA 0.214 4.574 4.350 0.016 0.000 0.264 244 T C 0.116 174.782 174.700 -0.057 0.000 0.964 244 T CA 0.058 62.110 62.100 -0.080 0.000 0.895 244 T CB 0.216 69.051 68.868 -0.055 0.000 1.163 244 T HN 0.582 nan 8.240 nan 0.000 0.517 245 E N 1.113 121.278 120.200 -0.058 0.000 2.241 245 E HA 0.579 4.939 4.350 0.016 0.000 0.263 245 E C -1.676 174.919 176.600 -0.008 0.000 0.882 245 E CA -0.943 55.446 56.400 -0.018 0.000 0.769 245 E CB 1.520 31.218 29.700 -0.004 0.000 1.185 245 E HN 0.238 nan 8.360 nan 0.000 0.415 246 L N 4.700 125.948 121.223 0.043 0.000 2.276 246 L HA 0.599 4.948 4.340 0.016 0.000 0.286 246 L C -1.340 175.651 176.870 0.202 0.000 1.024 246 L CA -0.300 54.606 54.840 0.110 0.000 0.826 246 L CB 0.909 43.050 42.059 0.138 0.000 1.211 246 L HN 0.565 nan 8.230 nan 0.000 0.422 247 N N 3.632 122.438 118.700 0.176 0.000 2.408 247 N HA 0.708 5.458 4.740 0.016 0.000 0.280 247 N C -0.652 174.944 175.510 0.143 0.000 1.002 247 N CA -0.131 53.005 53.050 0.143 0.000 0.907 247 N CB 1.823 40.357 38.487 0.078 0.000 1.161 247 N HN 0.769 nan 8.380 nan 0.000 0.488 248 A N 2.015 124.818 122.820 -0.029 0.000 2.351 248 A HA 0.622 4.951 4.320 0.016 0.000 0.257 248 A C -0.364 177.200 177.584 -0.033 0.000 1.087 248 A CA -0.351 51.565 52.037 -0.203 0.000 0.798 248 A CB 0.655 19.340 19.000 -0.524 0.000 1.033 248 A HN 0.511 nan 8.150 nan 0.000 0.488 249 V N 2.429 122.350 119.914 0.011 0.000 3.120 249 V HA 0.637 4.766 4.120 0.016 0.000 0.303 249 V C -2.658 173.488 176.094 0.086 0.000 1.238 249 V CA -1.798 60.543 62.300 0.068 0.000 1.008 249 V CB 2.706 34.595 31.823 0.111 0.000 1.064 249 V HN 0.885 nan 8.190 nan 0.000 0.434 250 P HA 0.264 nan 4.420 nan 0.000 0.274 250 P C 0.588 177.964 177.300 0.127 0.000 1.237 250 P CA 0.140 63.302 63.100 0.104 0.000 0.793 250 P CB 0.999 32.750 31.700 0.084 0.000 0.977 251 T N 0.788 115.416 114.554 0.124 0.000 2.684 251 T HA -0.143 4.217 4.350 0.016 0.000 0.267 251 T C 1.938 176.705 174.700 0.111 0.000 1.036 251 T CA 2.537 64.710 62.100 0.122 0.000 1.148 251 T CB -0.780 68.161 68.868 0.122 0.000 0.863 251 T HN 0.661 nan 8.240 nan 0.000 0.436 252 S N 2.246 117.997 115.700 0.084 0.000 2.370 252 S HA -0.113 4.366 4.470 0.016 0.000 0.226 252 S C 2.431 177.043 174.600 0.021 0.000 1.033 252 S CA 1.173 59.403 58.200 0.050 0.000 1.011 252 S CB -0.876 62.343 63.200 0.032 0.000 0.852 252 S HN 0.525 nan 8.310 nan 0.000 0.457 253 A N 0.432 123.267 122.820 0.025 0.000 2.093 253 A HA 0.011 4.340 4.320 0.016 0.000 0.222 253 A C 0.505 177.829 177.584 -0.434 0.000 1.162 253 A CA 1.082 53.037 52.037 -0.136 0.000 0.655 253 A CB -0.680 18.305 19.000 -0.026 0.000 0.805 253 A HN 0.702 nan 8.150 nan 0.000 0.461 254 Y N -1.322 118.982 120.300 0.006 0.000 2.406 254 Y HA 0.464 5.025 4.550 0.018 0.000 0.340 254 Y C -2.432 173.464 175.900 -0.007 0.000 0.975 254 Y CA -2.670 55.428 58.100 -0.003 0.000 1.056 254 Y CB 1.142 39.597 38.460 -0.008 0.000 1.210 254 Y HN -0.053 nan 8.280 nan 0.000 0.448 255 P HA 0.059 nan 4.420 nan 0.000 0.264 255 P C -0.451 176.878 177.300 0.049 0.000 1.193 255 P CA 0.082 63.213 63.100 0.053 0.000 0.763 255 P CB 0.703 32.423 31.700 0.034 0.000 0.810 256 T N 2.740 117.313 114.554 0.031 0.000 2.937 256 T HA 0.434 4.794 4.350 0.016 0.000 0.297 256 T C -1.846 172.865 174.700 0.018 0.000 0.991 256 T CA -1.920 60.191 62.100 0.018 0.000 0.990 256 T CB 0.799 69.673 68.868 0.010 0.000 0.991 256 T HN 0.060 nan 8.240 nan 0.000 0.440 257 P HA 0.116 nan 4.420 nan 0.000 0.211 257 P C 0.214 177.526 177.300 0.020 0.000 1.179 257 P CA 0.620 63.731 63.100 0.019 0.000 0.910 257 P CB -0.152 31.561 31.700 0.022 0.000 0.785 258 A N 0.309 123.145 122.820 0.026 0.000 2.450 258 A HA 0.350 4.679 4.320 0.016 0.000 0.255 258 A C 0.441 178.027 177.584 0.002 0.000 1.096 258 A CA -0.196 51.857 52.037 0.026 0.000 0.778 258 A CB -0.413 18.621 19.000 0.057 0.000 1.031 258 A HN 0.264 nan 8.150 nan 0.000 0.494 259 S N 3.243 118.933 115.700 -0.016 0.000 2.509 259 S HA 0.263 4.743 4.470 0.016 0.000 0.287 259 S C 0.076 174.605 174.600 -0.118 0.000 1.248 259 S CA -0.189 57.989 58.200 -0.037 0.000 1.089 259 S CB 0.138 63.321 63.200 -0.027 0.000 0.900 259 S HN 0.644 nan 8.310 nan 0.000 0.496 260 R N 3.002 123.449 120.500 -0.088 0.000 2.368 260 R HA 0.485 4.835 4.340 0.016 0.000 0.302 260 R C -2.545 173.734 176.300 -0.035 0.000 1.002 260 R CA -1.947 54.061 56.100 -0.153 0.000 0.929 260 R CB 0.592 30.915 30.300 0.039 0.000 1.073 260 R HN 0.449 nan 8.270 nan 0.000 0.464 261 P HA 0.106 nan 4.420 nan 0.000 0.274 261 P C 0.339 177.793 177.300 0.256 0.000 1.231 261 P CA -0.274 62.902 63.100 0.127 0.000 0.790 261 P CB 0.954 32.760 31.700 0.176 0.000 0.951 262 G N 0.849 109.794 108.800 0.241 0.000 2.603 262 G HA2 -0.082 3.888 3.960 0.016 0.000 0.214 262 G HA3 -0.082 3.888 3.960 0.016 0.000 0.214 262 G C 0.433 175.514 174.900 0.301 0.000 1.140 262 G CA 0.147 45.417 45.100 0.284 0.000 0.800 262 G HN 0.606 nan 8.290 nan 0.000 0.533 263 N N -0.068 118.789 118.700 0.263 0.000 2.706 263 N HA 0.345 5.095 4.740 0.016 0.000 0.240 263 N C 0.352 176.078 175.510 0.361 0.000 1.039 263 N CA -0.341 52.837 53.050 0.214 0.000 0.888 263 N CB 1.021 39.556 38.487 0.081 0.000 1.128 263 N HN -0.108 nan 8.380 nan 0.000 0.512 264 S N 1.429 117.272 115.700 0.239 0.000 2.577 264 S HA 0.164 4.644 4.470 0.016 0.000 0.219 264 S C 0.452 175.071 174.600 0.032 0.000 0.962 264 S CA -0.377 57.941 58.200 0.197 0.000 0.921 264 S CB 0.032 63.272 63.200 0.067 0.000 0.789 264 S HN 0.564 nan 8.310 nan 0.000 0.497 265 R N 1.521 122.003 120.500 -0.031 0.000 2.585 265 R HA 0.263 4.612 4.340 0.016 0.000 0.275 265 R C -0.670 175.631 176.300 0.002 0.000 1.018 265 R CA 0.570 56.602 56.100 -0.113 0.000 1.072 265 R CB 0.135 30.335 30.300 -0.167 0.000 0.953 265 R HN 0.247 nan 8.270 nan 0.000 0.419 266 L N 2.287 123.507 121.223 -0.005 0.000 2.385 266 L HA 0.304 4.654 4.340 0.016 0.000 0.273 266 L C -0.188 176.759 176.870 0.129 0.000 0.990 266 L CA -1.109 53.793 54.840 0.104 0.000 0.821 266 L CB 1.869 43.952 42.059 0.041 0.000 1.279 266 L HN 0.556 nan 8.230 nan 0.000 0.412 267 N N 1.250 120.076 118.700 0.209 0.000 2.458 267 N HA 0.132 4.882 4.740 0.016 0.000 0.270 267 N C 0.283 175.931 175.510 0.231 0.000 1.102 267 N CA -0.061 53.084 53.050 0.158 0.000 0.967 267 N CB 1.400 39.951 38.487 0.108 0.000 1.078 267 N HN 0.727 nan 8.380 nan 0.000 0.471 268 T N -0.190 114.475 114.554 0.185 0.000 3.228 268 T HA 0.208 4.568 4.350 0.016 0.000 0.278 268 T C 0.766 175.613 174.700 0.245 0.000 1.014 268 T CA -0.449 61.795 62.100 0.239 0.000 0.904 268 T CB 0.088 69.067 68.868 0.185 0.000 1.110 268 T HN 0.410 nan 8.240 nan 0.000 0.541 269 E N 2.210 122.516 120.200 0.177 0.000 2.077 269 E HA -0.160 4.199 4.350 0.016 0.000 0.193 269 E C 1.864 178.572 176.600 0.180 0.000 0.989 269 E CA 0.950 57.438 56.400 0.147 0.000 0.800 269 E CB -0.066 29.688 29.700 0.090 0.000 0.746 269 E HN 0.604 nan 8.360 nan 0.000 0.452 270 K N 0.441 120.962 120.400 0.202 0.000 2.001 270 K HA -0.200 4.130 4.320 0.016 0.000 0.214 270 K C 2.153 179.010 176.600 0.428 0.000 1.050 270 K CA 1.535 57.967 56.287 0.241 0.000 0.934 270 K CB -0.344 32.256 32.500 0.168 0.000 0.718 270 K HN 0.051 nan 8.250 nan 0.000 0.443 271 F N 1.964 122.183 119.950 0.448 0.000 2.126 271 F HA -0.240 4.297 4.527 0.017 0.000 0.299 271 F C 2.313 178.271 175.800 0.263 0.000 1.096 271 F CA 1.712 59.971 58.000 0.432 0.000 1.255 271 F CB -0.122 39.067 39.000 0.314 0.000 0.997 271 F HN 0.194 nan 8.300 nan 0.000 0.479 272 Q N 0.090 120.109 119.800 0.365 0.000 2.061 272 Q HA -0.263 4.087 4.340 0.016 0.000 0.204 272 Q C 2.243 178.266 176.000 0.038 0.000 0.984 272 Q CA 2.338 58.259 55.803 0.197 0.000 0.846 272 Q CB -0.316 28.532 28.738 0.184 0.000 0.902 272 Q HN 0.579 nan 8.270 nan 0.000 0.421 273 R N -0.112 120.406 120.500 0.031 0.000 2.093 273 R HA 0.028 4.378 4.340 0.016 0.000 0.224 273 R C 1.533 177.759 176.300 -0.123 0.000 1.101 273 R CA 1.351 57.434 56.100 -0.028 0.000 0.979 273 R CB -0.214 30.084 30.300 -0.004 0.000 0.877 273 R HN 0.106 nan 8.270 nan 0.000 0.441 274 N N 0.117 118.696 118.700 -0.202 0.000 2.354 274 N HA -0.020 4.730 4.740 0.016 0.000 0.179 274 N C 0.606 175.627 175.510 -0.816 0.000 1.021 274 N CA 0.970 53.745 53.050 -0.459 0.000 0.887 274 N CB 0.035 38.243 38.487 -0.464 0.000 0.974 274 N HN 0.272 nan 8.380 nan 0.000 0.437 275 F N -0.077 119.644 119.950 -0.383 0.000 2.678 275 F HA 0.210 4.747 4.527 0.017 0.000 0.305 275 F C 0.496 176.137 175.800 -0.264 0.000 1.090 275 F CA -0.392 57.359 58.000 -0.415 0.000 1.272 275 F CB 0.412 38.947 39.000 -0.776 0.000 1.060 275 F HN -0.167 nan 8.300 nan 0.000 0.576 276 D N 1.976 122.314 120.400 -0.103 0.000 2.723 276 D HA -0.191 4.459 4.640 0.016 0.000 0.236 276 D C -0.605 175.674 176.300 -0.035 0.000 1.138 276 D CA 0.611 54.576 54.000 -0.058 0.000 0.676 276 D CB -1.016 39.748 40.800 -0.060 0.000 1.069 276 D HN 0.201 nan 8.370 nan 0.000 0.430 277 L N 0.259 121.481 121.223 -0.001 0.000 2.319 277 L HA 0.543 4.893 4.340 0.016 0.000 0.267 277 L C 0.670 177.601 176.870 0.101 0.000 1.011 277 L CA -1.161 53.708 54.840 0.047 0.000 0.818 277 L CB 1.695 43.834 42.059 0.134 0.000 1.316 277 L HN -0.139 nan 8.230 nan 0.000 0.432 278 I N 2.575 123.186 120.570 0.069 0.000 2.428 278 I HA 0.336 4.516 4.170 0.016 0.000 0.296 278 I C -0.193 175.966 176.117 0.070 0.000 0.985 278 I CA -0.354 60.983 61.300 0.060 0.000 1.260 278 I CB 1.551 39.563 38.000 0.019 0.000 1.389 278 I HN 0.401 nan 8.210 nan 0.000 0.484 279 L N 7.187 128.447 121.223 0.061 0.000 2.384 279 L HA 0.352 4.701 4.340 0.016 0.000 0.261 279 L C -2.235 174.649 176.870 0.023 0.000 1.024 279 L CA -1.572 53.287 54.840 0.032 0.000 0.899 279 L CB 1.188 43.263 42.059 0.028 0.000 1.243 279 L HN 0.321 nan 8.230 nan 0.000 0.449 280 P HA 0.043 nan 4.420 nan 0.000 0.270 280 P C -0.476 176.830 177.300 0.010 0.000 1.223 280 P CA -0.455 62.648 63.100 0.005 0.000 0.785 280 P CB 0.399 32.099 31.700 -0.001 0.000 0.923 281 Q N 1.409 121.196 119.800 -0.022 0.000 2.333 281 Q HA -0.102 4.247 4.340 0.016 0.000 0.299 281 Q C 1.530 177.498 176.000 -0.052 0.000 1.067 281 Q CA 0.403 56.174 55.803 -0.054 0.000 0.943 281 Q CB 0.106 28.757 28.738 -0.145 0.000 1.233 281 Q HN 0.754 nan 8.270 nan 0.000 0.401 282 W N 2.976 124.248 121.300 -0.047 0.000 2.350 282 W HA -0.200 4.468 4.660 0.013 0.000 0.289 282 W C 0.530 177.023 176.519 -0.043 0.000 1.215 282 W CA 0.993 58.308 57.345 -0.049 0.000 1.236 282 W CB -0.274 29.121 29.460 -0.108 0.000 1.130 282 W HN 0.591 nan 8.180 nan 0.000 0.541 283 E N 1.257 120.994 120.200 -0.773 0.000 2.110 283 E HA -0.149 4.211 4.350 0.016 0.000 0.193 283 E C 2.309 178.760 176.600 -0.249 0.000 0.988 283 E CA 1.822 57.772 56.400 -0.751 0.000 0.804 283 E CB -0.708 28.474 29.700 -0.863 0.000 0.745 283 E HN 0.245 nan 8.360 nan 0.000 0.458 284 L N -0.094 121.029 121.223 -0.167 0.000 2.012 284 L HA -0.158 4.191 4.340 0.016 0.000 0.210 284 L C 2.428 179.304 176.870 0.011 0.000 1.073 284 L CA 1.673 56.471 54.840 -0.069 0.000 0.748 284 L CB -0.735 41.295 42.059 -0.048 0.000 0.891 284 L HN 0.278 nan 8.230 nan 0.000 0.431 285 G N -1.053 107.800 108.800 0.088 0.000 2.418 285 G HA2 -0.185 3.784 3.960 0.016 0.000 0.217 285 G HA3 -0.185 3.784 3.960 0.016 0.000 0.217 285 G C 1.567 176.604 174.900 0.228 0.000 1.158 285 G CA 0.957 46.181 45.100 0.207 0.000 0.771 285 G HN 0.220 nan 8.290 nan 0.000 0.545 286 V N 0.489 120.480 119.914 0.128 0.000 2.379 286 V HA -0.090 4.040 4.120 0.016 0.000 0.245 286 V C 2.747 178.822 176.094 -0.031 0.000 1.044 286 V CA 1.957 64.224 62.300 -0.055 0.000 1.036 286 V CB -0.321 31.510 31.823 0.014 0.000 0.664 286 V HN 0.321 nan 8.190 nan 0.000 0.453 287 K N -0.060 120.329 120.400 -0.020 0.000 2.057 287 K HA -0.200 4.130 4.320 0.016 0.000 0.207 287 K C 2.387 178.967 176.600 -0.034 0.000 1.049 287 K CA 1.551 57.820 56.287 -0.029 0.000 0.931 287 K CB -0.235 32.243 32.500 -0.036 0.000 0.714 287 K HN 0.334 nan 8.250 nan 0.000 0.440 288 R N 1.461 121.958 120.500 -0.005 0.000 2.066 288 R HA -0.171 4.178 4.340 0.016 0.000 0.232 288 R C 2.444 178.737 176.300 -0.012 0.000 1.131 288 R CA 1.930 58.032 56.100 0.004 0.000 0.955 288 R CB -0.240 30.081 30.300 0.035 0.000 0.851 288 R HN 0.198 nan 8.270 nan 0.000 0.432 289 M N 0.185 119.795 119.600 0.017 0.000 2.159 289 M HA -0.076 4.414 4.480 0.016 0.000 0.263 289 M C 1.760 177.964 176.300 -0.160 0.000 1.063 289 M CA 1.728 57.029 55.300 0.003 0.000 1.110 289 M CB -0.404 32.277 32.600 0.136 0.000 1.374 289 M HN 0.141 nan 8.290 nan 0.000 0.411 290 L N 0.071 121.142 121.223 -0.253 0.000 2.046 290 L HA -0.152 4.198 4.340 0.016 0.000 0.208 290 L C 2.488 178.908 176.870 -0.749 0.000 1.077 290 L CA 1.797 56.268 54.840 -0.614 0.000 0.747 290 L CB -1.450 40.341 42.059 -0.446 0.000 0.896 290 L HN 0.429 nan 8.230 nan 0.000 0.432 291 T N -0.807 113.576 114.554 -0.285 0.000 2.759 291 T HA -0.199 4.161 4.350 0.016 0.000 0.269 291 T C 1.755 176.404 174.700 -0.085 0.000 1.042 291 T CA 1.389 63.429 62.100 -0.100 0.000 1.140 291 T CB -0.154 68.708 68.868 -0.010 0.000 0.864 291 T HN 0.394 nan 8.240 nan 0.000 0.455 292 E N 0.589 120.728 120.200 -0.100 0.000 2.047 292 E HA -0.037 4.323 4.350 0.016 0.000 0.191 292 E C 2.317 178.878 176.600 -0.064 0.000 0.987 292 E CA 0.943 57.315 56.400 -0.047 0.000 0.799 292 E CB -0.197 29.492 29.700 -0.018 0.000 0.752 292 E HN 0.471 nan 8.360 nan 0.000 0.449 293 M N 0.034 119.535 119.600 -0.165 0.000 2.080 293 M HA -0.168 4.322 4.480 0.016 0.000 0.260 293 M C 1.815 178.125 176.300 0.016 0.000 1.068 293 M CA 1.465 56.680 55.300 -0.141 0.000 1.109 293 M CB -0.253 32.175 32.600 -0.288 0.000 1.342 293 M HN 0.093 nan 8.290 nan 0.000 0.405 294 F N -0.132 119.825 119.950 0.012 0.000 2.661 294 F HA -0.007 4.515 4.527 -0.009 0.000 0.298 294 F C 1.927 177.732 175.800 0.009 0.000 1.137 294 F CA 0.655 58.660 58.000 0.008 0.000 1.454 294 F CB -1.484 37.521 39.000 0.009 0.000 1.103 294 F HN 0.143 nan 8.300 nan 0.000 0.577 295 T N -2.246 112.402 114.554 0.157 0.000 3.243 295 T HA 0.310 4.670 4.350 0.016 0.000 0.245 295 T C 0.123 174.863 174.700 0.067 0.000 1.263 295 T CA -0.347 61.813 62.100 0.100 0.000 1.228 295 T CB -0.416 68.497 68.868 0.075 0.000 1.097 295 T HN -0.129 nan 8.240 nan 0.000 0.628 296 T N 2.682 117.279 114.554 0.071 0.000 2.767 296 T HA 0.601 4.961 4.350 0.016 0.000 0.284 296 T C -0.025 174.699 174.700 0.039 0.000 0.973 296 T CA -0.325 61.804 62.100 0.048 0.000 0.996 296 T CB 1.560 70.455 68.868 0.045 0.000 0.927 296 T HN 0.505 nan 8.240 nan 0.000 0.456 297 T N 2.241 116.813 114.554 0.030 0.000 2.888 297 T HA 0.822 5.182 4.350 0.016 0.000 0.288 297 T C -0.317 174.394 174.700 0.018 0.000 1.063 297 T CA -0.674 61.440 62.100 0.023 0.000 1.010 297 T CB 2.070 70.951 68.868 0.022 0.000 1.214 297 T HN 0.591 nan 8.240 nan 0.000 0.533 298 T N 0.000 114.563 114.554 0.014 0.000 3.816 298 T HA 0.000 4.360 4.350 0.016 0.000 0.228 298 T CA 0.000 62.107 62.100 0.012 0.000 1.349 298 T CB 0.000 68.874 68.868 0.010 0.000 0.612 298 T HN 0.000 nan 8.240 nan 0.000 0.658