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 1fcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLLVPD EVKSSSDLLR FYQNWQPAWA PGTQRLEANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXXIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.470 177.584 -0.191 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.114 0.000 0.836 1 A CB 0.000 18.912 19.000 -0.146 0.000 0.831 2 P HA 0.109 nan 4.420 nan 0.000 0.265 2 P C 0.725 177.920 177.300 -0.176 0.000 1.187 2 P CA 0.027 62.964 63.100 -0.271 0.000 0.766 2 P CB 0.520 31.970 31.700 -0.417 0.000 0.820 3 Q N 1.193 120.933 119.800 -0.100 0.000 2.170 3 Q HA -0.256 4.073 4.340 -0.018 0.000 0.203 3 Q C 1.891 177.861 176.000 -0.050 0.000 0.976 3 Q CA 1.495 57.271 55.803 -0.044 0.000 0.858 3 Q CB 0.096 28.819 28.738 -0.025 0.000 0.907 3 Q HN 0.566 nan 8.270 nan 0.000 0.433 4 Q N 0.320 120.061 119.800 -0.098 0.000 2.046 4 Q HA -0.153 4.176 4.340 -0.018 0.000 0.200 4 Q C 2.008 177.947 176.000 -0.103 0.000 0.975 4 Q CA 1.108 56.857 55.803 -0.090 0.000 0.836 4 Q CB -0.036 28.636 28.738 -0.111 0.000 0.896 4 Q HN 0.404 nan 8.270 nan 0.000 0.428 5 I N 1.404 121.869 120.570 -0.175 0.000 2.226 5 I HA -0.289 3.871 4.170 -0.018 0.000 0.245 5 I C 2.585 178.652 176.117 -0.084 0.000 1.100 5 I CA 1.220 62.424 61.300 -0.161 0.000 1.374 5 I CB -0.768 37.062 38.000 -0.283 0.000 1.057 5 I HN 0.448 nan 8.210 nan 0.000 0.413 6 N N 1.270 119.982 118.700 0.020 0.000 2.084 6 N HA -0.213 4.516 4.740 -0.018 0.000 0.190 6 N C 1.373 176.958 175.510 0.126 0.000 1.030 6 N CA 1.923 55.076 53.050 0.172 0.000 0.849 6 N CB -0.067 38.577 38.487 0.260 0.000 1.012 6 N HN 0.262 nan 8.380 nan 0.000 0.423 7 D N 0.835 121.283 120.400 0.080 0.000 2.117 7 D HA -0.109 4.520 4.640 -0.018 0.000 0.198 7 D C 1.944 178.263 176.300 0.031 0.000 0.982 7 D CA 0.399 54.449 54.000 0.084 0.000 0.828 7 D CB -0.366 40.461 40.800 0.045 0.000 0.967 7 D HN 0.343 nan 8.370 nan 0.000 0.464 8 I N 0.748 121.301 120.570 -0.027 0.000 2.142 8 I HA -0.234 3.925 4.170 -0.018 0.000 0.240 8 I C 2.165 178.224 176.117 -0.096 0.000 1.078 8 I CA 1.071 62.344 61.300 -0.045 0.000 1.343 8 I CB -0.474 37.494 38.000 -0.054 0.000 1.046 8 I HN -0.185 nan 8.210 nan 0.000 0.405 9 V N 1.498 121.273 119.914 -0.231 0.000 2.231 9 V HA -0.389 3.720 4.120 -0.018 0.000 0.250 9 V C 2.658 178.581 176.094 -0.284 0.000 1.058 9 V CA 2.517 64.570 62.300 -0.411 0.000 1.022 9 V CB -1.205 29.972 31.823 -1.077 0.000 0.640 9 V HN 0.521 nan 8.190 nan 0.000 0.445 10 H N -0.238 118.806 119.070 -0.043 0.000 2.326 10 H HA -0.093 4.452 4.556 -0.018 0.000 0.301 10 H C 2.568 177.913 175.328 0.028 0.000 1.081 10 H CA 1.774 57.877 56.048 0.092 0.000 1.334 10 H CB -0.220 29.631 29.762 0.149 0.000 1.385 10 H HN 0.229 nan 8.280 nan 0.000 0.504 11 R N 0.057 120.631 120.500 0.123 0.000 2.154 11 R HA -0.097 4.232 4.340 -0.018 0.000 0.248 11 R C 2.318 178.633 176.300 0.025 0.000 1.155 11 R CA 1.745 57.884 56.100 0.064 0.000 0.979 11 R CB -0.689 29.637 30.300 0.043 0.000 0.869 11 R HN 0.341 nan 8.270 nan 0.000 0.452 12 T N 0.184 114.735 114.554 -0.004 0.000 2.904 12 T HA 0.099 4.439 4.350 -0.018 0.000 0.243 12 T C 1.639 176.289 174.700 -0.083 0.000 1.024 12 T CA 0.616 62.701 62.100 -0.025 0.000 1.158 12 T CB 0.008 68.867 68.868 -0.015 0.000 0.867 12 T HN -0.040 nan 8.240 nan 0.000 0.429 13 I N 2.174 122.648 120.570 -0.161 0.000 2.361 13 I HA -0.109 4.050 4.170 -0.018 0.000 0.251 13 I C 2.536 178.420 176.117 -0.388 0.000 1.133 13 I CA 1.261 62.352 61.300 -0.348 0.000 1.413 13 I CB -2.061 35.531 38.000 -0.679 0.000 1.073 13 I HN 0.240 nan 8.210 nan 0.000 0.424 14 T N 2.420 116.841 114.554 -0.223 0.000 2.580 14 T HA -0.118 4.222 4.350 -0.018 0.000 0.265 14 T C -0.173 174.446 174.700 -0.134 0.000 1.063 14 T CA 2.097 64.108 62.100 -0.149 0.000 1.170 14 T CB -1.282 67.602 68.868 0.027 0.000 0.863 14 T HN 0.229 nan 8.240 nan 0.000 0.418 15 P HA 0.004 nan 4.420 nan 0.000 0.222 15 P C 1.488 178.729 177.300 -0.099 0.000 1.147 15 P CA 0.442 63.502 63.100 -0.066 0.000 0.790 15 P CB -0.121 31.561 31.700 -0.031 0.000 0.780 16 L N -0.498 120.640 121.223 -0.142 0.000 1.994 16 L HA -0.130 4.200 4.340 -0.018 0.000 0.208 16 L C 2.120 178.844 176.870 -0.242 0.000 1.071 16 L CA 1.856 56.592 54.840 -0.174 0.000 0.745 16 L CB -1.243 40.696 42.059 -0.200 0.000 0.892 16 L HN -0.123 nan 8.230 nan 0.000 0.431 17 I N -0.388 120.008 120.570 -0.291 0.000 2.226 17 I HA -0.283 3.876 4.170 -0.018 0.000 0.245 17 I C 2.593 178.614 176.117 -0.161 0.000 1.100 17 I CA 1.699 62.839 61.300 -0.268 0.000 1.374 17 I CB -0.412 37.406 38.000 -0.303 0.000 1.057 17 I HN 0.495 nan 8.210 nan 0.000 0.413 18 E N 0.727 120.854 120.200 -0.122 0.000 2.072 18 E HA -0.279 4.060 4.350 -0.018 0.000 0.191 18 E C 2.189 178.753 176.600 -0.060 0.000 0.985 18 E CA 1.291 57.649 56.400 -0.069 0.000 0.801 18 E CB 0.009 29.680 29.700 -0.047 0.000 0.750 18 E HN 0.512 nan 8.360 nan 0.000 0.452 19 Q N -0.637 119.123 119.800 -0.067 0.000 2.123 19 Q HA -0.106 4.224 4.340 -0.018 0.000 0.199 19 Q C 1.727 177.702 176.000 -0.041 0.000 0.966 19 Q CA 0.929 56.706 55.803 -0.044 0.000 0.845 19 Q CB 0.310 29.027 28.738 -0.035 0.000 0.907 19 Q HN 0.240 nan 8.270 nan 0.000 0.439 20 Q N 0.014 119.766 119.800 -0.081 0.000 2.319 20 Q HA 0.069 4.398 4.340 -0.018 0.000 0.202 20 Q C -0.435 175.529 176.000 -0.061 0.000 0.896 20 Q CA 0.136 55.898 55.803 -0.069 0.000 0.942 20 Q CB 0.605 29.231 28.738 -0.187 0.000 1.083 20 Q HN 0.231 nan 8.270 nan 0.000 0.510 21 K N 0.985 121.346 120.400 -0.065 0.000 3.419 21 K HA -0.173 4.136 4.320 -0.018 0.000 0.272 21 K C -0.629 175.938 176.600 -0.055 0.000 0.973 21 K CA 0.264 56.521 56.287 -0.050 0.000 0.749 21 K CB -1.762 30.722 32.500 -0.028 0.000 1.403 21 K HN 0.279 nan 8.250 nan 0.000 0.456 22 I N 0.805 121.322 120.570 -0.089 0.000 2.337 22 I HA 0.047 4.206 4.170 -0.018 0.000 0.291 22 I C -1.037 175.077 176.117 -0.003 0.000 1.046 22 I CA -2.277 58.984 61.300 -0.065 0.000 1.324 22 I CB 1.005 38.909 38.000 -0.161 0.000 1.409 22 I HN 0.039 nan 8.210 nan 0.000 0.494 23 P HA -0.064 nan 4.420 nan 0.000 0.214 23 P C 0.393 177.795 177.300 0.170 0.000 1.163 23 P CA 0.630 63.742 63.100 0.019 0.000 0.883 23 P CB 0.242 31.860 31.700 -0.137 0.000 0.788 24 G N -1.697 107.243 108.800 0.233 0.000 2.696 24 G HA2 0.686 4.635 3.960 -0.018 0.000 0.295 24 G HA3 0.686 4.635 3.960 -0.018 0.000 0.295 24 G C -1.873 173.288 174.900 0.434 0.000 1.398 24 G CA -0.356 44.943 45.100 0.331 0.000 0.920 24 G HN 0.055 nan 8.290 nan 0.000 0.492 25 M N 0.905 120.802 119.600 0.495 0.000 2.465 25 M HA 0.698 5.167 4.480 -0.018 0.000 0.284 25 M C -1.484 175.157 176.300 0.569 0.000 1.212 25 M CA -0.639 54.938 55.300 0.462 0.000 0.910 25 M CB 2.299 35.047 32.600 0.246 0.000 1.725 25 M HN 0.975 nan 8.290 nan 0.000 0.477 26 A N 3.135 126.136 122.820 0.302 0.000 2.386 26 A HA 0.889 5.199 4.320 -0.018 0.000 0.311 26 A C -1.696 176.072 177.584 0.307 0.000 1.068 26 A CA -0.597 51.621 52.037 0.301 0.000 0.743 26 A CB 1.718 20.802 19.000 0.140 0.000 1.258 26 A HN 0.619 nan 8.150 nan 0.000 0.429 27 V N 0.564 120.756 119.914 0.464 0.000 2.841 27 V HA 0.822 4.932 4.120 -0.018 0.000 0.310 27 V C 0.005 176.393 176.094 0.491 0.000 1.090 27 V CA -0.254 62.318 62.300 0.453 0.000 0.930 27 V CB 1.829 33.969 31.823 0.530 0.000 1.014 27 V HN 1.491 nan 8.190 nan 0.000 0.425 28 A N 3.424 126.467 122.820 0.372 0.000 2.393 28 A HA 0.916 5.226 4.320 -0.018 0.000 0.306 28 A C -1.269 176.444 177.584 0.214 0.000 1.050 28 A CA -0.593 51.610 52.037 0.276 0.000 0.724 28 A CB 1.947 21.098 19.000 0.252 0.000 1.248 28 A HN 0.709 nan 8.150 nan 0.000 0.424 29 V N 3.072 123.110 119.914 0.207 0.000 2.487 29 V HA 0.385 4.494 4.120 -0.018 0.000 0.298 29 V C -0.991 175.198 176.094 0.157 0.000 1.028 29 V CA -0.286 62.135 62.300 0.201 0.000 0.860 29 V CB 1.506 33.490 31.823 0.268 0.000 0.991 29 V HN 0.718 nan 8.190 nan 0.000 0.427 30 I N 5.701 126.328 120.570 0.095 0.000 2.307 30 I HA 0.318 4.477 4.170 -0.018 0.000 0.287 30 I C -0.627 175.570 176.117 0.133 0.000 1.054 30 I CA -0.252 61.075 61.300 0.046 0.000 1.218 30 I CB 0.525 38.495 38.000 -0.050 0.000 1.398 30 I HN 0.571 nan 8.210 nan 0.000 0.475 31 Y N 5.396 125.757 120.300 0.103 0.000 2.331 31 Y HA 0.350 4.889 4.550 -0.018 0.000 0.338 31 Y C 0.667 176.610 175.900 0.071 0.000 0.976 31 Y CA -0.663 57.499 58.100 0.103 0.000 1.137 31 Y CB 0.771 39.332 38.460 0.169 0.000 1.172 31 Y HN 0.623 nan 8.280 nan 0.000 0.478 32 Q N 4.614 124.247 119.800 -0.279 0.000 2.416 32 Q HA -0.255 4.075 4.340 -0.018 0.000 0.319 32 Q C 1.008 176.977 176.000 -0.052 0.000 1.318 32 Q CA 1.189 56.868 55.803 -0.208 0.000 0.915 32 Q CB -1.429 27.192 28.738 -0.196 0.000 1.184 32 Q HN 1.294 nan 8.270 nan 0.000 0.444 33 G N -0.593 108.166 108.800 -0.069 0.000 2.153 33 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.252 33 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.252 33 G C -0.100 174.757 174.900 -0.072 0.000 0.994 33 G CA 0.684 45.740 45.100 -0.073 0.000 0.698 33 G HN 0.302 nan 8.290 nan 0.000 0.521 34 K N 0.724 121.086 120.400 -0.063 0.000 2.378 34 K HA 0.490 4.800 4.320 -0.018 0.000 0.252 34 K C -2.697 173.651 176.600 -0.420 0.000 0.931 34 K CA -2.032 54.124 56.287 -0.218 0.000 0.794 34 K CB 3.251 35.617 32.500 -0.224 0.000 1.181 34 K HN 0.024 nan 8.250 nan 0.000 0.425 35 P HA 0.177 nan 4.420 nan 0.000 0.284 35 P C -1.436 175.209 177.300 -1.090 0.000 1.253 35 P CA -0.247 62.460 63.100 -0.656 0.000 0.800 35 P CB 0.552 31.935 31.700 -0.528 0.000 0.961 36 Y N 1.169 121.128 120.300 -0.569 0.000 2.373 36 Y HA 0.409 4.948 4.550 -0.018 0.000 0.336 36 Y C 0.023 175.511 175.900 -0.688 0.000 0.979 36 Y CA -0.445 57.341 58.100 -0.525 0.000 1.080 36 Y CB 1.627 39.989 38.460 -0.164 0.000 1.190 36 Y HN 0.298 nan 8.280 nan 0.000 0.446 37 Y N 2.463 122.566 120.300 -0.328 0.000 2.496 37 Y HA 0.759 5.298 4.550 -0.017 0.000 0.331 37 Y C -0.843 174.480 175.900 -0.961 0.000 1.140 37 Y CA -1.246 56.637 58.100 -0.361 0.000 1.166 37 Y CB 1.600 39.947 38.460 -0.189 0.000 1.249 37 Y HN 0.383 nan 8.280 nan 0.000 0.479 38 F N -0.504 119.488 119.950 0.070 0.000 2.628 38 F HA 0.624 5.140 4.527 -0.018 0.000 0.309 38 F C -0.729 174.817 175.800 -0.423 0.000 1.108 38 F CA -0.941 56.874 58.000 -0.308 0.000 0.971 38 F CB 2.512 41.274 39.000 -0.396 0.000 1.279 38 F HN 0.401 nan 8.300 nan 0.000 0.441 39 T N -1.647 112.544 114.554 -0.605 0.000 2.923 39 T HA 0.600 4.940 4.350 -0.018 0.000 0.311 39 T C -1.669 172.776 174.700 -0.426 0.000 1.183 39 T CA -0.893 61.052 62.100 -0.258 0.000 1.020 39 T CB 1.771 70.623 68.868 -0.027 0.000 1.165 39 T HN 0.634 nan 8.240 nan 0.000 0.482 40 W N 0.184 121.575 121.300 0.152 0.000 3.031 40 W HA 0.543 5.191 4.660 -0.019 0.000 0.337 40 W C 0.975 177.525 176.519 0.052 0.000 1.187 40 W CA -0.305 57.102 57.345 0.103 0.000 1.166 40 W CB 1.597 31.128 29.460 0.119 0.000 1.437 40 W HN 1.354 nan 8.180 nan 0.000 0.551 41 G N 1.024 109.952 108.800 0.214 0.000 2.581 41 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.291 41 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.291 41 G C -1.437 173.291 174.900 -0.287 0.000 1.277 41 G CA 0.234 45.352 45.100 0.030 0.000 0.959 41 G HN 0.469 nan 8.290 nan 0.000 0.554 42 Y N 0.144 120.529 120.300 0.142 0.000 2.387 42 Y HA 0.615 5.156 4.550 -0.016 0.000 0.336 42 Y C 1.368 177.370 175.900 0.170 0.000 1.067 42 Y CA 0.036 58.214 58.100 0.130 0.000 1.114 42 Y CB 1.825 40.330 38.460 0.073 0.000 1.208 42 Y HN 0.753 nan 8.280 nan 0.000 0.458 43 A N 0.815 123.789 122.820 0.258 0.000 1.935 43 A HA 0.001 4.310 4.320 -0.018 0.000 0.214 43 A C 0.233 178.030 177.584 0.354 0.000 1.178 43 A CA 1.223 53.388 52.037 0.214 0.000 0.640 43 A CB 0.092 19.155 19.000 0.105 0.000 0.825 43 A HN 0.657 nan 8.150 nan 0.000 0.447 44 D N -0.889 119.750 120.400 0.399 0.000 2.402 44 D HA 0.402 5.031 4.640 -0.018 0.000 0.252 44 D C 0.625 177.119 176.300 0.324 0.000 1.294 44 D CA -0.397 53.869 54.000 0.444 0.000 0.948 44 D CB 0.768 41.816 40.800 0.412 0.000 1.202 44 D HN 0.154 nan 8.370 nan 0.000 0.561 45 I N 2.245 122.939 120.570 0.207 0.000 2.142 45 I HA -0.256 3.903 4.170 -0.018 0.000 0.240 45 I C 2.546 178.603 176.117 -0.099 0.000 1.078 45 I CA 1.333 62.569 61.300 -0.106 0.000 1.343 45 I CB -0.138 37.711 38.000 -0.251 0.000 1.046 45 I HN 0.440 nan 8.210 nan 0.000 0.405 46 A N 1.011 123.819 122.820 -0.020 0.000 1.869 46 A HA -0.267 4.043 4.320 -0.018 0.000 0.218 46 A C 2.169 179.753 177.584 -0.001 0.000 1.203 46 A CA 1.978 53.992 52.037 -0.039 0.000 0.638 46 A CB -0.614 18.349 19.000 -0.062 0.000 0.831 46 A HN 0.381 nan 8.150 nan 0.000 0.450 47 K N -0.640 119.801 120.400 0.069 0.000 2.505 47 K HA 0.096 4.405 4.320 -0.018 0.000 0.192 47 K C -0.279 176.395 176.600 0.124 0.000 1.025 47 K CA 0.360 56.703 56.287 0.094 0.000 1.086 47 K CB 0.003 32.581 32.500 0.130 0.000 0.840 47 K HN 0.492 nan 8.250 nan 0.000 0.514 48 K N 1.063 121.538 120.400 0.125 0.000 3.016 48 K HA -0.183 4.126 4.320 -0.018 0.000 0.262 48 K C -0.719 176.124 176.600 0.405 0.000 1.043 48 K CA 0.632 57.068 56.287 0.247 0.000 0.761 48 K CB -0.921 31.675 32.500 0.160 0.000 1.230 48 K HN 0.181 nan 8.250 nan 0.000 0.485 49 Q N 0.492 120.499 119.800 0.346 0.000 2.294 49 Q HA 0.211 4.540 4.340 -0.018 0.000 0.257 49 Q C -2.086 174.025 176.000 0.184 0.000 0.955 49 Q CA -1.853 54.084 55.803 0.223 0.000 0.936 49 Q CB 0.805 29.654 28.738 0.184 0.000 1.188 49 Q HN 0.152 nan 8.270 nan 0.000 0.420 50 P HA 0.152 nan 4.420 nan 0.000 0.276 50 P C -0.308 176.968 177.300 -0.040 0.000 1.252 50 P CA -0.466 62.520 63.100 -0.189 0.000 0.802 50 P CB 1.058 32.642 31.700 -0.193 0.000 1.035 51 V N 1.921 121.828 119.914 -0.011 0.000 2.555 51 V HA 0.293 4.403 4.120 -0.018 0.000 0.286 51 V C 1.157 177.299 176.094 0.080 0.000 1.044 51 V CA 0.579 62.947 62.300 0.113 0.000 1.026 51 V CB 0.485 32.476 31.823 0.280 0.000 0.981 51 V HN 0.884 nan 8.190 nan 0.000 0.480 52 T N 1.286 115.890 114.554 0.084 0.000 2.831 52 T HA 0.357 4.696 4.350 -0.018 0.000 0.287 52 T C 0.473 175.199 174.700 0.042 0.000 1.070 52 T CA -0.725 61.391 62.100 0.027 0.000 1.010 52 T CB 1.684 70.544 68.868 -0.013 0.000 1.264 52 T HN 0.412 nan 8.240 nan 0.000 0.532 53 Q N -0.060 119.705 119.800 -0.059 0.000 2.364 53 Q HA -0.041 4.289 4.340 -0.018 0.000 0.207 53 Q C 1.431 177.359 176.000 -0.119 0.000 0.970 53 Q CA 0.923 56.634 55.803 -0.153 0.000 0.888 53 Q CB 0.015 28.536 28.738 -0.362 0.000 0.951 53 Q HN 0.528 nan 8.270 nan 0.000 0.469 54 Q N -0.404 119.346 119.800 -0.083 0.000 2.247 54 Q HA 0.123 4.452 4.340 -0.018 0.000 0.204 54 Q C 0.112 176.112 176.000 0.001 0.000 0.872 54 Q CA 0.236 55.983 55.803 -0.093 0.000 0.951 54 Q CB 0.392 29.045 28.738 -0.141 0.000 1.099 54 Q HN 0.086 nan 8.270 nan 0.000 0.501 55 T N 2.199 116.791 114.554 0.064 0.000 2.901 55 T HA 0.317 4.656 4.350 -0.018 0.000 0.301 55 T C 0.311 175.065 174.700 0.089 0.000 1.012 55 T CA -0.119 62.004 62.100 0.039 0.000 1.135 55 T CB 0.692 69.548 68.868 -0.020 0.000 0.936 55 T HN 0.122 nan 8.240 nan 0.000 0.539 56 L N 3.737 124.976 121.223 0.026 0.000 2.292 56 L HA 0.517 4.846 4.340 -0.018 0.000 0.284 56 L C -0.620 176.268 176.870 0.030 0.000 1.065 56 L CA -0.579 54.311 54.840 0.083 0.000 0.806 56 L CB 0.477 42.534 42.059 -0.003 0.000 1.175 56 L HN 0.535 nan 8.230 nan 0.000 0.431 57 F N 0.727 120.739 119.950 0.103 0.000 2.538 57 F HA 0.377 4.894 4.527 -0.016 0.000 0.325 57 F C 0.513 176.154 175.800 -0.265 0.000 1.066 57 F CA -0.865 57.180 58.000 0.075 0.000 0.946 57 F CB 1.413 40.596 39.000 0.306 0.000 1.199 57 F HN 0.388 nan 8.300 nan 0.000 0.473 58 E N 2.200 121.935 120.200 -0.775 0.000 2.338 58 E HA 0.177 4.516 4.350 -0.018 0.000 0.272 58 E C 0.410 176.988 176.600 -0.036 0.000 1.029 58 E CA -0.036 56.078 56.400 -0.478 0.000 0.872 58 E CB 0.896 30.144 29.700 -0.752 0.000 1.015 58 E HN 0.618 nan 8.360 nan 0.000 0.417 59 L N 2.528 123.788 121.223 0.062 0.000 2.477 59 L HA 0.142 4.472 4.340 -0.018 0.000 0.220 59 L C 1.340 178.323 176.870 0.189 0.000 1.106 59 L CA 0.418 55.354 54.840 0.160 0.000 0.851 59 L CB -0.566 41.593 42.059 0.166 0.000 0.994 59 L HN 0.905 nan 8.230 nan 0.000 0.462 60 G N 0.494 109.409 108.800 0.192 0.000 2.566 60 G HA2 -0.372 3.578 3.960 -0.018 0.000 0.280 60 G HA3 -0.372 3.578 3.960 -0.018 0.000 0.280 60 G C 0.783 175.822 174.900 0.232 0.000 1.225 60 G CA 0.278 45.516 45.100 0.230 0.000 0.966 60 G HN 0.169 nan 8.290 nan 0.000 0.560 61 S N -0.217 115.603 115.700 0.199 0.000 2.500 61 S HA -0.010 4.450 4.470 -0.018 0.000 0.239 61 S C 2.417 177.104 174.600 0.146 0.000 0.989 61 S CA 1.411 59.720 58.200 0.182 0.000 0.951 61 S CB -0.158 63.127 63.200 0.143 0.000 0.759 61 S HN 0.800 nan 8.310 nan 0.000 0.523 62 V N 1.658 121.657 119.914 0.143 0.000 2.720 62 V HA -0.158 3.952 4.120 -0.018 0.000 0.256 62 V C 2.198 178.365 176.094 0.122 0.000 1.082 62 V CA 1.537 63.897 62.300 0.100 0.000 1.101 62 V CB -0.876 31.038 31.823 0.151 0.000 0.693 62 V HN 0.456 nan 8.190 nan 0.000 0.479 63 S N -0.276 115.544 115.700 0.201 0.000 2.402 63 S HA -0.265 4.194 4.470 -0.018 0.000 0.233 63 S C 1.939 176.678 174.600 0.232 0.000 1.030 63 S CA 1.467 59.835 58.200 0.279 0.000 1.003 63 S CB -0.307 63.006 63.200 0.189 0.000 0.813 63 S HN 0.628 nan 8.310 nan 0.000 0.477 64 K N 0.843 121.329 120.400 0.143 0.000 2.211 64 K HA -0.134 4.176 4.320 -0.018 0.000 0.204 64 K C 2.495 179.103 176.600 0.014 0.000 1.047 64 K CA 1.658 58.013 56.287 0.113 0.000 0.935 64 K CB -0.507 32.075 32.500 0.136 0.000 0.728 64 K HN 0.650 nan 8.250 nan 0.000 0.452 65 T N -0.994 113.455 114.554 -0.175 0.000 2.746 65 T HA -0.144 4.195 4.350 -0.018 0.000 0.267 65 T C 1.748 176.432 174.700 -0.028 0.000 1.039 65 T CA 1.015 62.845 62.100 -0.450 0.000 1.142 65 T CB -0.507 67.710 68.868 -1.084 0.000 0.866 65 T HN 0.018 nan 8.240 nan 0.000 0.444 66 F N 2.268 122.277 119.950 0.097 0.000 2.126 66 F HA -0.014 4.502 4.527 -0.018 0.000 0.299 66 F C 3.000 178.840 175.800 0.066 0.000 1.096 66 F CA 1.467 59.465 58.000 -0.003 0.000 1.255 66 F CB -1.236 37.633 39.000 -0.218 0.000 0.997 66 F HN 0.176 nan 8.300 nan 0.000 0.479 67 T N -0.735 113.992 114.554 0.288 0.000 2.857 67 T HA -0.076 4.264 4.350 -0.018 0.000 0.266 67 T C 2.370 177.239 174.700 0.281 0.000 1.048 67 T CA 1.245 63.527 62.100 0.303 0.000 1.139 67 T CB -0.937 68.128 68.868 0.328 0.000 0.874 67 T HN 0.425 nan 8.240 nan 0.000 0.455 68 G N 1.148 110.089 108.800 0.235 0.000 2.421 68 G HA2 -0.175 3.775 3.960 -0.018 0.000 0.216 68 G HA3 -0.175 3.775 3.960 -0.018 0.000 0.216 68 G C 1.689 176.746 174.900 0.262 0.000 1.171 68 G CA 0.810 46.054 45.100 0.241 0.000 0.775 68 G HN 0.420 nan 8.290 nan 0.000 0.543 69 V N 0.665 120.740 119.914 0.269 0.000 2.407 69 V HA -0.119 3.990 4.120 -0.018 0.000 0.248 69 V C 2.688 178.897 176.094 0.193 0.000 1.055 69 V CA 1.607 64.076 62.300 0.282 0.000 1.049 69 V CB -0.343 31.750 31.823 0.450 0.000 0.662 69 V HN 0.351 nan 8.190 nan 0.000 0.455 70 L N 1.225 122.529 121.223 0.135 0.000 2.046 70 L HA 0.006 4.335 4.340 -0.018 0.000 0.208 70 L C 2.314 179.189 176.870 0.007 0.000 1.077 70 L CA 2.403 57.240 54.840 -0.004 0.000 0.747 70 L CB -1.264 40.694 42.059 -0.169 0.000 0.896 70 L HN 0.253 nan 8.230 nan 0.000 0.432 71 G N -0.941 107.911 108.800 0.087 0.000 2.421 71 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.216 71 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.216 71 G C 1.537 176.530 174.900 0.154 0.000 1.171 71 G CA 0.546 45.702 45.100 0.094 0.000 0.775 71 G HN 0.583 nan 8.290 nan 0.000 0.543 72 G N 0.448 109.364 108.800 0.193 0.000 2.462 72 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.220 72 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.220 72 G C 1.443 176.403 174.900 0.100 0.000 1.121 72 G CA 1.438 46.633 45.100 0.157 0.000 0.758 72 G HN 0.512 nan 8.290 nan 0.000 0.559 73 D N 0.502 120.945 120.400 0.073 0.000 2.103 73 D HA 0.089 4.718 4.640 -0.018 0.000 0.199 73 D C 2.690 178.994 176.300 0.008 0.000 0.978 73 D CA 1.283 55.304 54.000 0.035 0.000 0.829 73 D CB -0.313 40.495 40.800 0.014 0.000 0.981 73 D HN 0.200 nan 8.370 nan 0.000 0.464 74 A N 0.055 122.865 122.820 -0.016 0.000 2.019 74 A HA -0.107 4.202 4.320 -0.018 0.000 0.219 74 A C 2.305 179.884 177.584 -0.009 0.000 1.164 74 A CA 1.050 53.061 52.037 -0.043 0.000 0.644 74 A CB -0.745 18.192 19.000 -0.105 0.000 0.805 74 A HN 0.403 nan 8.150 nan 0.000 0.449 75 I N -0.440 120.147 120.570 0.029 0.000 2.193 75 I HA -0.212 3.947 4.170 -0.018 0.000 0.240 75 I C 2.908 179.051 176.117 0.044 0.000 1.084 75 I CA 1.006 62.337 61.300 0.052 0.000 1.365 75 I CB -0.444 37.610 38.000 0.090 0.000 1.064 75 I HN 0.311 nan 8.210 nan 0.000 0.410 76 A N 0.691 123.537 122.820 0.043 0.000 2.076 76 A HA -0.194 4.115 4.320 -0.018 0.000 0.220 76 A C 2.283 179.880 177.584 0.021 0.000 1.160 76 A CA 1.526 53.583 52.037 0.033 0.000 0.653 76 A CB -0.620 18.399 19.000 0.033 0.000 0.801 76 A HN 0.376 nan 8.150 nan 0.000 0.455 77 R N -1.956 118.553 120.500 0.014 0.000 2.276 77 R HA 0.209 4.538 4.340 -0.018 0.000 0.196 77 R C 1.343 177.650 176.300 0.012 0.000 0.961 77 R CA 0.580 56.683 56.100 0.006 0.000 1.024 77 R CB 0.007 30.303 30.300 -0.008 0.000 0.940 77 R HN 0.671 nan 8.270 nan 0.000 0.480 78 G N 1.030 109.843 108.800 0.022 0.000 2.143 78 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.249 78 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.249 78 G C 0.527 175.449 174.900 0.038 0.000 0.981 78 G CA 0.522 45.641 45.100 0.032 0.000 0.665 78 G HN 0.436 nan 8.290 nan 0.000 0.528 79 E N -0.513 119.701 120.200 0.024 0.000 2.170 79 E HA 0.240 4.580 4.350 -0.018 0.000 0.191 79 E C 1.593 178.224 176.600 0.052 0.000 0.981 79 E CA 1.143 57.558 56.400 0.025 0.000 0.830 79 E CB 0.211 29.900 29.700 -0.019 0.000 0.775 79 E HN 0.891 nan 8.360 nan 0.000 0.470 80 I N -2.466 118.119 120.570 0.026 0.000 3.174 80 I HA 0.607 4.766 4.170 -0.018 0.000 0.313 80 I C -1.144 175.033 176.117 0.100 0.000 1.155 80 I CA -1.348 59.983 61.300 0.053 0.000 0.977 80 I CB 2.181 40.082 38.000 -0.166 0.000 1.248 80 I HN -0.365 nan 8.210 nan 0.000 0.453 81 K N 1.495 121.986 120.400 0.153 0.000 2.427 81 K HA 0.545 4.854 4.320 -0.018 0.000 0.252 81 K C 0.046 176.732 176.600 0.144 0.000 0.931 81 K CA -0.571 55.795 56.287 0.132 0.000 0.793 81 K CB 2.344 34.919 32.500 0.124 0.000 1.211 81 K HN 0.684 nan 8.250 nan 0.000 0.426 82 L N 1.031 122.321 121.223 0.112 0.000 2.275 82 L HA -0.128 4.201 4.340 -0.018 0.000 0.215 82 L C 1.567 178.477 176.870 0.068 0.000 1.119 82 L CA 1.265 56.154 54.840 0.081 0.000 0.790 82 L CB -0.180 41.885 42.059 0.010 0.000 0.919 82 L HN 0.698 nan 8.230 nan 0.000 0.443 83 S N -2.651 113.096 115.700 0.079 0.000 2.603 83 S HA 0.014 4.474 4.470 -0.018 0.000 0.220 83 S C 0.534 175.197 174.600 0.103 0.000 0.967 83 S CA -0.372 57.871 58.200 0.071 0.000 0.920 83 S CB -0.393 62.845 63.200 0.063 0.000 0.773 83 S HN 0.203 nan 8.310 nan 0.000 0.529 84 D N 4.125 124.612 120.400 0.144 0.000 2.372 84 D HA 0.291 4.921 4.640 -0.018 0.000 0.243 84 D C -2.331 174.084 176.300 0.191 0.000 1.121 84 D CA -1.417 52.688 54.000 0.175 0.000 0.898 84 D CB 0.768 41.739 40.800 0.285 0.000 1.202 84 D HN 0.219 nan 8.370 nan 0.000 0.428 85 P HA 0.100 nan 4.420 nan 0.000 0.282 85 P C 0.448 177.880 177.300 0.221 0.000 1.249 85 P CA -0.351 62.865 63.100 0.193 0.000 0.806 85 P CB 0.943 32.733 31.700 0.149 0.000 0.984 86 T N 0.836 115.558 114.554 0.280 0.000 2.737 86 T HA -0.160 4.180 4.350 -0.018 0.000 0.269 86 T C 1.694 176.492 174.700 0.164 0.000 1.040 86 T CA 2.631 64.890 62.100 0.264 0.000 1.142 86 T CB -1.052 67.999 68.868 0.305 0.000 0.861 86 T HN 0.657 nan 8.240 nan 0.000 0.456 87 T N 0.133 114.755 114.554 0.113 0.000 3.051 87 T HA 0.016 4.355 4.350 -0.018 0.000 0.269 87 T C 1.706 176.401 174.700 -0.009 0.000 1.127 87 T CA 0.915 63.035 62.100 0.033 0.000 1.107 87 T CB -0.246 68.641 68.868 0.032 0.000 0.898 87 T HN 0.381 nan 8.240 nan 0.000 0.517 88 K N -0.009 120.351 120.400 -0.068 0.000 2.209 88 K HA -0.088 4.221 4.320 -0.018 0.000 0.204 88 K C 0.847 177.134 176.600 -0.523 0.000 1.048 88 K CA 1.163 57.258 56.287 -0.320 0.000 0.940 88 K CB -0.109 32.105 32.500 -0.478 0.000 0.729 88 K HN 0.553 nan 8.250 nan 0.000 0.451 89 Y N -2.680 117.650 120.300 0.051 0.000 2.445 89 Y HA 0.147 4.686 4.550 -0.018 0.000 0.247 89 Y C -0.061 175.884 175.900 0.076 0.000 1.129 89 Y CA -0.586 57.531 58.100 0.027 0.000 1.251 89 Y CB 0.740 39.187 38.460 -0.022 0.000 1.176 89 Y HN 0.102 nan 8.280 nan 0.000 0.522 90 W N 2.159 123.440 121.300 -0.031 0.000 2.162 90 W HA 0.417 5.066 4.660 -0.018 0.000 0.292 90 W C -2.663 173.788 176.519 -0.113 0.000 0.998 90 W CA -3.495 53.795 57.345 -0.091 0.000 1.570 90 W CB 1.035 30.390 29.460 -0.176 0.000 1.644 90 W HN -0.107 nan 8.180 nan 0.000 0.360 91 P HA -0.169 nan 4.420 nan 0.000 0.222 91 P C 1.084 178.348 177.300 -0.060 0.000 1.147 91 P CA 1.685 64.794 63.100 0.014 0.000 0.790 91 P CB 0.523 32.237 31.700 0.025 0.000 0.780 92 E N -1.084 119.065 120.200 -0.085 0.000 2.478 92 E HA -0.042 4.297 4.350 -0.018 0.000 0.198 92 E C 0.473 176.831 176.600 -0.404 0.000 1.046 92 E CA 0.302 56.584 56.400 -0.195 0.000 0.870 92 E CB -0.775 28.842 29.700 -0.137 0.000 0.818 92 E HN 0.142 nan 8.360 nan 0.000 0.527 93 L N 1.681 122.590 121.223 -0.524 0.000 2.423 93 L HA 0.115 4.444 4.340 -0.018 0.000 0.249 93 L C 0.881 177.586 176.870 -0.274 0.000 1.276 93 L CA 0.316 54.782 54.840 -0.623 0.000 1.199 93 L CB -0.424 41.097 42.059 -0.895 0.000 1.407 93 L HN 0.048 nan 8.230 nan 0.000 0.410 94 T N -1.228 113.237 114.554 -0.149 0.000 3.065 94 T HA 0.284 4.623 4.350 -0.018 0.000 0.252 94 T C 0.986 175.722 174.700 0.059 0.000 1.099 94 T CA 0.239 62.322 62.100 -0.028 0.000 1.063 94 T CB -0.056 68.792 68.868 -0.034 0.000 0.948 94 T HN 0.488 nan 8.240 nan 0.000 0.506 95 A N 1.635 124.523 122.820 0.113 0.000 2.565 95 A HA 0.255 4.565 4.320 -0.018 0.000 0.237 95 A C 1.403 179.115 177.584 0.212 0.000 1.053 95 A CA -0.076 52.067 52.037 0.177 0.000 0.755 95 A CB 0.078 19.246 19.000 0.280 0.000 0.980 95 A HN 0.334 nan 8.150 nan 0.000 0.506 96 K N 0.608 121.066 120.400 0.098 0.000 2.439 96 K HA -0.104 4.205 4.320 -0.018 0.000 0.197 96 K C 1.989 178.610 176.600 0.035 0.000 1.041 96 K CA 1.596 57.924 56.287 0.067 0.000 0.970 96 K CB 0.100 32.612 32.500 0.020 0.000 0.773 96 K HN 0.838 nan 8.250 nan 0.000 0.479 97 Q N -1.163 118.617 119.800 -0.035 0.000 2.472 97 Q HA -0.127 4.202 4.340 -0.018 0.000 0.208 97 Q C 0.830 176.711 176.000 -0.199 0.000 0.958 97 Q CA 0.788 56.476 55.803 -0.192 0.000 0.932 97 Q CB -0.301 28.195 28.738 -0.404 0.000 1.007 97 Q HN 0.408 nan 8.270 nan 0.000 0.508 98 W N 1.777 123.118 121.300 0.068 0.000 2.770 98 W HA 0.139 4.788 4.660 -0.018 0.000 0.256 98 W C 0.136 176.715 176.519 0.100 0.000 1.291 98 W CA -0.583 56.830 57.345 0.113 0.000 1.396 98 W CB 0.135 29.651 29.460 0.094 0.000 1.114 98 W HN -0.001 nan 8.180 nan 0.000 0.637 99 N N 0.790 119.629 118.700 0.233 0.000 2.411 99 N HA 0.185 4.914 4.740 -0.018 0.000 0.265 99 N C 1.110 176.714 175.510 0.157 0.000 1.266 99 N CA 1.708 54.858 53.050 0.167 0.000 0.889 99 N CB 0.478 39.026 38.487 0.102 0.000 1.069 99 N HN 0.259 nan 8.380 nan 0.000 0.476 100 G N 1.776 110.689 108.800 0.187 0.000 2.241 100 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.244 100 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.244 100 G C 0.165 175.237 174.900 0.287 0.000 0.998 100 G CA -0.350 44.869 45.100 0.200 0.000 0.621 100 G HN 0.543 nan 8.290 nan 0.000 0.519 101 I N 3.229 123.990 120.570 0.318 0.000 2.322 101 I HA 0.379 4.538 4.170 -0.018 0.000 0.292 101 I C 1.203 177.629 176.117 0.514 0.000 1.060 101 I CA 0.255 61.814 61.300 0.431 0.000 1.309 101 I CB 0.996 39.213 38.000 0.363 0.000 1.415 101 I HN 0.332 nan 8.210 nan 0.000 0.492 102 T N 2.964 117.867 114.554 0.581 0.000 2.936 102 T HA 0.443 4.782 4.350 -0.018 0.000 0.282 102 T C 1.237 176.085 174.700 0.247 0.000 1.003 102 T CA -0.858 61.419 62.100 0.294 0.000 1.005 102 T CB 1.550 70.470 68.868 0.086 0.000 1.097 102 T HN 0.422 nan 8.240 nan 0.000 0.532 103 L N 0.406 121.759 121.223 0.217 0.000 2.079 103 L HA -0.047 4.283 4.340 -0.018 0.000 0.210 103 L C 2.564 179.449 176.870 0.024 0.000 1.081 103 L CA 1.053 56.041 54.840 0.247 0.000 0.752 103 L CB -0.765 41.490 42.059 0.327 0.000 0.896 103 L HN 0.627 nan 8.230 nan 0.000 0.433 104 L N -0.840 120.337 121.223 -0.077 0.000 2.042 104 L HA -0.249 4.080 4.340 -0.018 0.000 0.210 104 L C 2.690 179.496 176.870 -0.107 0.000 1.076 104 L CA 1.877 56.592 54.840 -0.207 0.000 0.749 104 L CB -0.763 41.195 42.059 -0.169 0.000 0.893 104 L HN 0.240 nan 8.230 nan 0.000 0.432 105 H N -0.167 118.963 119.070 0.100 0.000 2.319 105 H HA -0.133 4.412 4.556 -0.018 0.000 0.299 105 H C 2.385 177.714 175.328 0.003 0.000 1.092 105 H CA 2.102 58.198 56.048 0.079 0.000 1.302 105 H CB -0.518 29.324 29.762 0.134 0.000 1.373 105 H HN 0.377 nan 8.280 nan 0.000 0.497 106 L N 0.054 121.377 121.223 0.167 0.000 2.017 106 L HA -0.152 4.177 4.340 -0.018 0.000 0.208 106 L C 2.846 179.656 176.870 -0.101 0.000 1.073 106 L CA 1.112 56.021 54.840 0.116 0.000 0.745 106 L CB -0.588 41.613 42.059 0.238 0.000 0.894 106 L HN 0.220 nan 8.230 nan 0.000 0.432 107 A N -0.267 122.298 122.820 -0.424 0.000 2.015 107 A HA -0.159 4.150 4.320 -0.018 0.000 0.219 107 A C 2.136 179.320 177.584 -0.667 0.000 1.163 107 A CA 2.000 53.548 52.037 -0.815 0.000 0.646 107 A CB -0.681 17.329 19.000 -1.650 0.000 0.806 107 A HN 0.532 nan 8.150 nan 0.000 0.448 108 T N -6.093 108.190 114.554 -0.452 0.000 3.092 108 T HA 0.288 4.628 4.350 -0.018 0.000 0.258 108 T C 0.317 174.867 174.700 -0.249 0.000 1.031 108 T CA 0.283 62.164 62.100 -0.364 0.000 0.925 108 T CB -0.791 68.091 68.868 0.023 0.000 1.036 108 T HN 0.695 nan 8.240 nan 0.000 0.544 109 Y N 1.043 121.342 120.300 -0.002 0.000 3.929 109 Y HA -0.273 4.266 4.550 -0.018 0.000 0.225 109 Y C 1.203 177.084 175.900 -0.032 0.000 1.200 109 Y CA 0.502 58.611 58.100 0.014 0.000 1.791 109 Y CB -2.962 35.518 38.460 0.032 0.000 1.561 109 Y HN 0.590 nan 8.280 nan 0.000 0.657 110 T N -4.372 110.193 114.554 0.018 0.000 3.182 110 T HA 0.647 4.986 4.350 -0.018 0.000 0.277 110 T C 1.378 176.044 174.700 -0.057 0.000 1.013 110 T CA 0.151 62.172 62.100 -0.132 0.000 0.900 110 T CB 0.744 69.230 68.868 -0.636 0.000 1.098 110 T HN 0.482 nan 8.240 nan 0.000 0.543 111 A N 1.321 124.176 122.820 0.059 0.000 2.121 111 A HA 0.542 4.851 4.320 -0.018 0.000 0.218 111 A C 1.954 179.606 177.584 0.113 0.000 1.154 111 A CA 0.815 52.870 52.037 0.031 0.000 0.679 111 A CB -0.866 18.179 19.000 0.075 0.000 0.795 111 A HN 1.479 nan 8.150 nan 0.000 0.458 112 G N -3.585 105.360 108.800 0.241 0.000 2.161 112 G HA2 0.390 4.339 3.960 -0.018 0.000 0.140 112 G HA3 0.390 4.339 3.960 -0.018 0.000 0.140 112 G C 1.018 176.056 174.900 0.230 0.000 1.040 112 G CA 0.406 45.702 45.100 0.327 0.000 0.735 112 G HN 1.972 nan 8.290 nan 0.000 0.496 113 G N -0.635 108.331 108.800 0.278 0.000 2.145 113 G HA2 -0.090 3.859 3.960 -0.018 0.000 0.176 113 G HA3 -0.090 3.859 3.960 -0.018 0.000 0.176 113 G C 0.449 175.505 174.900 0.260 0.000 1.013 113 G CA -0.008 45.112 45.100 0.034 0.000 0.689 113 G HN 1.191 nan 8.290 nan 0.000 0.506 114 L N 1.637 122.893 121.223 0.055 0.000 2.529 114 L HA 0.198 4.527 4.340 -0.018 0.000 0.287 114 L C -0.857 176.000 176.870 -0.022 0.000 1.241 114 L CA -1.073 53.522 54.840 -0.410 0.000 0.857 114 L CB 0.269 42.082 42.059 -0.410 0.000 1.113 114 L HN 0.076 nan 8.230 nan 0.000 0.504 115 P HA -0.085 nan 4.420 nan 0.000 0.270 115 P C 0.423 177.785 177.300 0.104 0.000 1.223 115 P CA -0.366 62.812 63.100 0.130 0.000 0.785 115 P CB 0.748 32.582 31.700 0.225 0.000 0.923 116 L N 1.928 123.196 121.223 0.075 0.000 2.201 116 L HA 0.034 4.363 4.340 -0.018 0.000 0.212 116 L C 0.499 177.393 176.870 0.041 0.000 1.105 116 L CA 1.693 56.561 54.840 0.047 0.000 0.775 116 L CB -0.530 41.541 42.059 0.020 0.000 0.913 116 L HN 0.266 nan 8.230 nan 0.000 0.440 117 L N -1.118 120.122 121.223 0.029 0.000 2.388 117 L HA 0.409 4.738 4.340 -0.018 0.000 0.264 117 L C -0.730 176.096 176.870 -0.074 0.000 0.998 117 L CA -1.081 53.753 54.840 -0.011 0.000 0.817 117 L CB 2.099 44.132 42.059 -0.044 0.000 1.338 117 L HN -0.501 nan 8.230 nan 0.000 0.414 118 V N 3.156 122.987 119.914 -0.138 0.000 2.488 118 V HA 0.180 4.289 4.120 -0.018 0.000 0.277 118 V C -1.758 174.114 176.094 -0.370 0.000 1.046 118 V CA -1.261 60.769 62.300 -0.450 0.000 0.986 118 V CB 0.704 32.316 31.823 -0.351 0.000 0.989 118 V HN 0.597 nan 8.190 nan 0.000 0.475 119 P HA 0.000 nan 4.420 nan 0.000 0.265 119 P C 0.587 177.790 177.300 -0.161 0.000 1.193 119 P CA 0.023 62.992 63.100 -0.218 0.000 0.765 119 P CB 0.776 32.392 31.700 -0.141 0.000 0.823 120 D N 2.287 122.637 120.400 -0.083 0.000 2.203 120 D HA -0.200 4.429 4.640 -0.018 0.000 0.199 120 D C 1.364 177.644 176.300 -0.035 0.000 0.997 120 D CA 1.503 55.476 54.000 -0.044 0.000 0.863 120 D CB 0.099 40.886 40.800 -0.022 0.000 0.928 120 D HN 0.593 nan 8.370 nan 0.000 0.458 121 E N -0.506 119.673 120.200 -0.036 0.000 2.418 121 E HA -0.015 4.324 4.350 -0.018 0.000 0.197 121 E C 0.635 177.224 176.600 -0.018 0.000 1.026 121 E CA 0.096 56.486 56.400 -0.015 0.000 0.862 121 E CB 0.123 29.822 29.700 -0.001 0.000 0.799 121 E HN -0.006 nan 8.360 nan 0.000 0.518 122 V N 1.934 121.815 119.914 -0.054 0.000 2.356 122 V HA 0.089 4.198 4.120 -0.018 0.000 0.258 122 V C 0.623 176.704 176.094 -0.023 0.000 1.065 122 V CA 0.173 62.444 62.300 -0.048 0.000 0.935 122 V CB 0.810 32.542 31.823 -0.151 0.000 1.061 122 V HN 0.132 nan 8.190 nan 0.000 0.484 123 K N 1.928 122.332 120.400 0.006 0.000 2.424 123 K HA 0.164 4.474 4.320 -0.018 0.000 0.198 123 K C 0.994 177.606 176.600 0.020 0.000 1.190 123 K CA 0.280 56.574 56.287 0.010 0.000 0.935 123 K CB 0.636 33.143 32.500 0.012 0.000 1.087 123 K HN 0.732 nan 8.250 nan 0.000 0.524 124 S N -0.366 115.355 115.700 0.035 0.000 2.730 124 S HA 0.147 4.606 4.470 -0.018 0.000 0.284 124 S C 1.136 175.779 174.600 0.071 0.000 1.153 124 S CA -0.315 57.912 58.200 0.045 0.000 0.995 124 S CB 1.539 64.767 63.200 0.047 0.000 1.058 124 S HN 0.154 nan 8.310 nan 0.000 0.552 125 S N 0.395 116.139 115.700 0.073 0.000 2.423 125 S HA -0.079 4.380 4.470 -0.018 0.000 0.231 125 S C 1.606 176.313 174.600 0.178 0.000 1.014 125 S CA 1.054 59.319 58.200 0.109 0.000 0.965 125 S CB -0.813 62.432 63.200 0.075 0.000 0.785 125 S HN 0.575 nan 8.310 nan 0.000 0.495 126 S N 1.633 117.414 115.700 0.135 0.000 2.425 126 S HA 0.041 4.501 4.470 -0.018 0.000 0.225 126 S C 1.346 176.031 174.600 0.142 0.000 1.024 126 S CA 0.743 59.025 58.200 0.137 0.000 0.951 126 S CB -0.390 62.865 63.200 0.091 0.000 0.796 126 S HN 0.490 nan 8.310 nan 0.000 0.498 127 D N 1.390 121.865 120.400 0.126 0.000 2.117 127 D HA -0.031 4.599 4.640 -0.018 0.000 0.198 127 D C 1.804 178.213 176.300 0.182 0.000 0.982 127 D CA 0.507 54.578 54.000 0.120 0.000 0.828 127 D CB -0.239 40.606 40.800 0.076 0.000 0.967 127 D HN 0.162 nan 8.370 nan 0.000 0.464 128 L N 0.197 121.559 121.223 0.232 0.000 2.005 128 L HA -0.059 4.271 4.340 -0.018 0.000 0.207 128 L C 2.100 179.295 176.870 0.542 0.000 1.072 128 L CA 1.203 56.271 54.840 0.381 0.000 0.744 128 L CB -0.729 41.574 42.059 0.407 0.000 0.895 128 L HN 0.047 nan 8.230 nan 0.000 0.433 129 L N -0.421 121.091 121.223 0.482 0.000 2.042 129 L HA -0.242 4.087 4.340 -0.018 0.000 0.210 129 L C 2.716 179.645 176.870 0.099 0.000 1.076 129 L CA 1.846 56.807 54.840 0.203 0.000 0.749 129 L CB -0.563 41.573 42.059 0.129 0.000 0.893 129 L HN 0.254 nan 8.230 nan 0.000 0.432 130 R N -1.525 119.064 120.500 0.149 0.000 2.073 130 R HA -0.237 4.093 4.340 -0.018 0.000 0.234 130 R C 2.287 178.668 176.300 0.136 0.000 1.134 130 R CA 2.076 58.244 56.100 0.114 0.000 0.952 130 R CB -0.647 29.723 30.300 0.115 0.000 0.850 130 R HN 0.461 nan 8.270 nan 0.000 0.433 131 F N -0.138 119.831 119.950 0.032 0.000 2.095 131 F HA -0.252 4.266 4.527 -0.016 0.000 0.298 131 F C 1.449 177.241 175.800 -0.013 0.000 1.104 131 F CA 1.557 59.534 58.000 -0.039 0.000 1.232 131 F CB -0.458 38.446 39.000 -0.161 0.000 0.987 131 F HN 0.047 nan 8.300 nan 0.000 0.475 132 Y N 0.412 120.731 120.300 0.031 0.000 2.263 132 Y HA -0.145 4.394 4.550 -0.018 0.000 0.292 132 Y C 2.632 178.684 175.900 0.254 0.000 1.130 132 Y CA 1.466 59.612 58.100 0.075 0.000 1.179 132 Y CB -0.889 37.629 38.460 0.097 0.000 0.998 132 Y HN 0.109 nan 8.280 nan 0.000 0.532 133 Q N 0.077 119.997 119.800 0.200 0.000 2.167 133 Q HA -0.147 4.182 4.340 -0.018 0.000 0.202 133 Q C 1.151 177.245 176.000 0.155 0.000 0.970 133 Q CA 1.396 57.307 55.803 0.180 0.000 0.855 133 Q CB -0.457 28.293 28.738 0.019 0.000 0.911 133 Q HN 0.681 nan 8.270 nan 0.000 0.438 134 N N -0.982 117.763 118.700 0.076 0.000 2.299 134 N HA -0.030 4.699 4.740 -0.018 0.000 0.187 134 N C -0.071 175.421 175.510 -0.031 0.000 1.099 134 N CA -0.455 52.603 53.050 0.013 0.000 0.867 134 N CB 0.177 38.669 38.487 0.009 0.000 0.974 134 N HN 0.148 nan 8.380 nan 0.000 0.477 135 W N 3.101 124.258 121.300 -0.238 0.000 2.257 135 W HA 0.014 4.663 4.660 -0.018 0.000 0.337 135 W C -0.510 175.867 176.519 -0.238 0.000 1.321 135 W CA -0.004 57.152 57.345 -0.314 0.000 1.267 135 W CB 0.540 29.749 29.460 -0.418 0.000 1.187 135 W HN -0.046 nan 8.180 nan 0.000 0.565 136 Q N 7.605 126.817 119.800 -0.981 0.000 2.394 136 Q HA 0.289 4.618 4.340 -0.018 0.000 0.259 136 Q C -2.113 173.065 176.000 -1.371 0.000 1.021 136 Q CA -2.127 53.086 55.803 -0.984 0.000 0.805 136 Q CB 0.968 29.401 28.738 -0.509 0.000 1.226 136 Q HN 0.322 nan 8.270 nan 0.000 0.476 137 P HA 0.014 nan 4.420 nan 0.000 0.264 137 P C 0.042 176.909 177.300 -0.722 0.000 1.193 137 P CA 0.273 62.648 63.100 -1.207 0.000 0.763 137 P CB 0.882 32.025 31.700 -0.928 0.000 0.810 138 A N 3.432 125.801 122.820 -0.750 0.000 2.021 138 A HA 0.082 4.391 4.320 -0.018 0.000 0.216 138 A C 0.165 177.319 177.584 -0.717 0.000 1.163 138 A CA 0.782 52.313 52.037 -0.843 0.000 0.676 138 A CB -0.131 18.092 19.000 -1.295 0.000 0.818 138 A HN 0.529 nan 8.150 nan 0.000 0.453 139 W N -2.538 118.697 121.300 -0.108 0.000 3.032 139 W HA 0.691 5.340 4.660 -0.018 0.000 0.341 139 W C 0.074 176.527 176.519 -0.111 0.000 1.202 139 W CA -1.407 55.883 57.345 -0.091 0.000 1.132 139 W CB 0.738 30.162 29.460 -0.061 0.000 1.465 139 W HN 0.124 nan 8.180 nan 0.000 0.576 140 A N 2.118 125.037 122.820 0.165 0.000 2.425 140 A HA 0.544 4.854 4.320 -0.018 0.000 0.242 140 A C -2.268 175.326 177.584 0.016 0.000 1.077 140 A CA -0.872 51.194 52.037 0.049 0.000 0.781 140 A CB -0.722 18.306 19.000 0.047 0.000 1.020 140 A HN 0.163 nan 8.150 nan 0.000 0.494 141 P HA 0.303 nan 4.420 nan 0.000 0.268 141 P C 0.798 177.980 177.300 -0.198 0.000 1.205 141 P CA 1.635 64.565 63.100 -0.284 0.000 0.771 141 P CB 0.631 32.092 31.700 -0.397 0.000 0.858 142 G N 1.771 110.394 108.800 -0.296 0.000 2.176 142 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.252 142 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.252 142 G C 0.674 175.519 174.900 -0.093 0.000 1.024 142 G CA 0.715 45.758 45.100 -0.095 0.000 0.755 142 G HN 0.629 nan 8.290 nan 0.000 0.507 143 T N -4.394 110.084 114.554 -0.126 0.000 3.026 143 T HA 0.443 4.782 4.350 -0.018 0.000 0.245 143 T C 0.752 175.306 174.700 -0.243 0.000 1.004 143 T CA 0.897 62.933 62.100 -0.107 0.000 1.069 143 T CB 0.599 69.434 68.868 -0.055 0.000 1.005 143 T HN 0.478 nan 8.240 nan 0.000 0.472 144 Q N 0.338 119.944 119.800 -0.324 0.000 2.421 144 Q HA 0.522 4.851 4.340 -0.018 0.000 0.280 144 Q C -1.420 174.402 176.000 -0.297 0.000 1.085 144 Q CA -0.878 54.632 55.803 -0.489 0.000 0.807 144 Q CB 3.212 31.230 28.738 -1.200 0.000 1.405 144 Q HN 0.213 nan 8.270 nan 0.000 0.419 145 R N 1.871 122.229 120.500 -0.236 0.000 2.294 145 R HA 0.480 4.810 4.340 -0.018 0.000 0.319 145 R C -1.533 174.781 176.300 0.024 0.000 0.984 145 R CA -0.529 55.530 56.100 -0.068 0.000 0.861 145 R CB 0.602 30.878 30.300 -0.041 0.000 1.104 145 R HN 0.416 nan 8.270 nan 0.000 0.451 146 L N 4.653 125.966 121.223 0.149 0.000 2.442 146 L HA 0.253 4.582 4.340 -0.018 0.000 0.261 146 L C -0.630 176.234 176.870 -0.009 0.000 1.000 146 L CA -0.357 54.572 54.840 0.147 0.000 0.882 146 L CB 1.510 43.777 42.059 0.347 0.000 1.207 146 L HN 0.725 nan 8.230 nan 0.000 0.443 147 E N 3.938 124.000 120.200 -0.231 0.000 2.614 147 E HA 0.359 4.698 4.350 -0.018 0.000 0.245 147 E C -0.892 175.497 176.600 -0.351 0.000 1.039 147 E CA 0.360 56.351 56.400 -0.682 0.000 0.948 147 E CB 0.466 29.843 29.700 -0.538 0.000 0.937 147 E HN 0.702 nan 8.360 nan 0.000 0.498 148 A N 5.146 127.805 122.820 -0.270 0.000 2.381 148 A HA 0.276 4.585 4.320 -0.018 0.000 0.299 148 A C 0.115 177.823 177.584 0.207 0.000 1.049 148 A CA -0.893 51.175 52.037 0.052 0.000 0.715 148 A CB 1.351 20.429 19.000 0.130 0.000 1.222 148 A HN 0.765 nan 8.150 nan 0.000 0.428 149 N N 1.154 119.955 118.700 0.168 0.000 2.244 149 N HA -0.145 4.585 4.740 -0.018 0.000 0.183 149 N C 1.973 177.620 175.510 0.229 0.000 1.016 149 N CA 1.891 55.077 53.050 0.227 0.000 0.866 149 N CB -0.057 38.573 38.487 0.238 0.000 0.980 149 N HN 0.787 nan 8.380 nan 0.000 0.430 150 S N -1.203 114.628 115.700 0.218 0.000 2.489 150 S HA 0.072 4.531 4.470 -0.018 0.000 0.228 150 S C 1.995 176.795 174.600 0.334 0.000 0.995 150 S CA 0.806 59.181 58.200 0.291 0.000 0.934 150 S CB 0.024 63.401 63.200 0.294 0.000 0.771 150 S HN 0.172 nan 8.310 nan 0.000 0.522 151 S N 1.108 116.970 115.700 0.272 0.000 2.355 151 S HA 0.172 4.632 4.470 -0.018 0.000 0.216 151 S C 1.646 176.370 174.600 0.208 0.000 1.037 151 S CA 0.588 58.932 58.200 0.239 0.000 0.955 151 S CB -0.495 62.862 63.200 0.263 0.000 0.877 151 S HN 0.508 nan 8.310 nan 0.000 0.488 152 I N 1.771 122.475 120.570 0.222 0.000 2.493 152 I HA 0.075 4.235 4.170 -0.018 0.000 0.254 152 I C 2.047 178.266 176.117 0.169 0.000 1.160 152 I CA 1.462 62.861 61.300 0.165 0.000 1.445 152 I CB -0.653 37.435 38.000 0.148 0.000 1.086 152 I HN 0.385 nan 8.210 nan 0.000 0.433 153 G N 0.436 109.309 108.800 0.122 0.000 2.408 153 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.217 153 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.217 153 G C 1.568 176.418 174.900 -0.084 0.000 1.150 153 G CA 0.897 45.986 45.100 -0.018 0.000 0.776 153 G HN 0.411 nan 8.290 nan 0.000 0.542 154 L N -0.199 121.028 121.223 0.007 0.000 2.093 154 L HA 0.150 4.480 4.340 -0.018 0.000 0.208 154 L C 2.408 179.216 176.870 -0.103 0.000 1.085 154 L CA 1.426 56.201 54.840 -0.108 0.000 0.755 154 L CB -0.687 41.269 42.059 -0.171 0.000 0.904 154 L HN 0.225 nan 8.230 nan 0.000 0.435 155 F N 0.367 120.262 119.950 -0.092 0.000 2.126 155 F HA -0.073 4.443 4.527 -0.018 0.000 0.299 155 F C 2.149 177.893 175.800 -0.093 0.000 1.096 155 F CA 1.707 59.659 58.000 -0.080 0.000 1.255 155 F CB -1.028 37.939 39.000 -0.055 0.000 0.997 155 F HN 0.110 nan 8.300 nan 0.000 0.479 156 G N -0.247 108.379 108.800 -0.290 0.000 2.421 156 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.216 156 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.216 156 G C 1.839 176.563 174.900 -0.293 0.000 1.171 156 G CA 0.941 45.870 45.100 -0.285 0.000 0.775 156 G HN 0.645 nan 8.290 nan 0.000 0.543 157 A N 0.455 123.043 122.820 -0.387 0.000 1.902 157 A HA 0.118 4.427 4.320 -0.018 0.000 0.217 157 A C 2.432 179.828 177.584 -0.314 0.000 1.181 157 A CA 1.303 53.138 52.037 -0.338 0.000 0.623 157 A CB -0.350 18.419 19.000 -0.385 0.000 0.818 157 A HN 0.359 nan 8.150 nan 0.000 0.443 158 L N -1.040 119.966 121.223 -0.361 0.000 2.179 158 L HA -0.065 4.265 4.340 -0.018 0.000 0.208 158 L C 3.032 179.606 176.870 -0.493 0.000 1.096 158 L CA 0.735 55.359 54.840 -0.360 0.000 0.779 158 L CB -0.607 41.300 42.059 -0.254 0.000 0.922 158 L HN 0.404 nan 8.230 nan 0.000 0.443 159 A N 0.515 122.985 122.820 -0.584 0.000 1.948 159 A HA -0.187 4.122 4.320 -0.018 0.000 0.220 159 A C 2.115 179.463 177.584 -0.395 0.000 1.177 159 A CA 2.080 53.752 52.037 -0.609 0.000 0.636 159 A CB -0.867 17.646 19.000 -0.812 0.000 0.815 159 A HN 0.351 nan 8.150 nan 0.000 0.449 160 V N -3.843 115.909 119.914 -0.271 0.000 3.633 160 V HA 0.136 4.245 4.120 -0.018 0.000 0.283 160 V C 1.533 177.532 176.094 -0.159 0.000 1.305 160 V CA 0.778 62.967 62.300 -0.185 0.000 1.153 160 V CB -0.424 31.328 31.823 -0.118 0.000 0.950 160 V HN 0.241 nan 8.190 nan 0.000 0.432 161 K N 1.689 121.974 120.400 -0.191 0.000 2.026 161 K HA 0.015 4.324 4.320 -0.018 0.000 0.208 161 K C 0.182 176.757 176.600 -0.042 0.000 1.048 161 K CA 1.908 58.132 56.287 -0.105 0.000 0.929 161 K CB -1.599 30.869 32.500 -0.052 0.000 0.713 161 K HN 0.483 nan 8.250 nan 0.000 0.439 162 P HA -0.108 nan 4.420 nan 0.000 0.217 162 P C 1.575 178.863 177.300 -0.019 0.000 1.150 162 P CA 1.543 64.655 63.100 0.020 0.000 0.832 162 P CB -0.072 31.664 31.700 0.060 0.000 0.787 163 S N -0.773 114.894 115.700 -0.054 0.000 2.378 163 S HA -0.181 4.278 4.470 -0.018 0.000 0.229 163 S C 1.935 176.505 174.600 -0.050 0.000 1.052 163 S CA 2.109 60.273 58.200 -0.059 0.000 1.084 163 S CB -1.604 61.543 63.200 -0.089 0.000 0.950 163 S HN 0.333 nan 8.310 nan 0.000 0.440 164 G N 0.022 108.790 108.800 -0.053 0.000 2.201 164 G HA2 -0.147 3.803 3.960 -0.018 0.000 0.212 164 G HA3 -0.147 3.803 3.960 -0.018 0.000 0.212 164 G C -0.080 174.788 174.900 -0.054 0.000 0.994 164 G CA 0.071 45.145 45.100 -0.044 0.000 0.644 164 G HN 0.652 nan 8.290 nan 0.000 0.508 165 L N 1.934 123.115 121.223 -0.070 0.000 2.375 165 L HA 0.700 5.030 4.340 -0.018 0.000 0.268 165 L C 1.387 178.210 176.870 -0.078 0.000 1.058 165 L CA -0.388 54.405 54.840 -0.078 0.000 0.803 165 L CB 1.432 43.430 42.059 -0.102 0.000 1.212 165 L HN 0.347 nan 8.230 nan 0.000 0.451 166 S N -0.095 115.563 115.700 -0.071 0.000 2.584 166 S HA 0.065 4.524 4.470 -0.018 0.000 0.270 166 S C 0.836 175.408 174.600 -0.046 0.000 1.346 166 S CA -0.373 57.799 58.200 -0.048 0.000 1.018 166 S CB 0.332 63.507 63.200 -0.041 0.000 0.899 166 S HN 0.562 nan 8.310 nan 0.000 0.542 167 F N 1.358 121.211 119.950 -0.161 0.000 2.126 167 F HA -0.125 4.391 4.527 -0.018 0.000 0.299 167 F C 2.412 178.092 175.800 -0.199 0.000 1.096 167 F CA 2.207 60.094 58.000 -0.188 0.000 1.255 167 F CB -0.442 38.443 39.000 -0.191 0.000 0.997 167 F HN 0.932 nan 8.300 nan 0.000 0.479 168 E N 0.054 120.210 120.200 -0.073 0.000 2.077 168 E HA -0.292 4.048 4.350 -0.018 0.000 0.193 168 E C 2.178 178.633 176.600 -0.242 0.000 0.989 168 E CA 1.637 57.937 56.400 -0.168 0.000 0.800 168 E CB -0.378 29.299 29.700 -0.038 0.000 0.746 168 E HN 0.752 nan 8.360 nan 0.000 0.452 169 Q N -0.279 119.414 119.800 -0.177 0.000 2.230 169 Q HA -0.000 4.329 4.340 -0.018 0.000 0.202 169 Q C 2.115 177.979 176.000 -0.227 0.000 0.963 169 Q CA 1.035 56.739 55.803 -0.165 0.000 0.866 169 Q CB -0.092 28.582 28.738 -0.107 0.000 0.931 169 Q HN 0.267 nan 8.270 nan 0.000 0.452 170 A N 1.184 123.830 122.820 -0.289 0.000 1.897 170 A HA -0.099 4.210 4.320 -0.018 0.000 0.215 170 A C 2.098 179.418 177.584 -0.440 0.000 1.181 170 A CA 1.394 53.241 52.037 -0.317 0.000 0.620 170 A CB -0.388 18.420 19.000 -0.321 0.000 0.821 170 A HN 0.378 nan 8.150 nan 0.000 0.443 171 M N -0.733 118.473 119.600 -0.656 0.000 2.132 171 M HA -0.112 4.357 4.480 -0.018 0.000 0.263 171 M C 2.086 177.850 176.300 -0.894 0.000 1.065 171 M CA 1.577 56.341 55.300 -0.894 0.000 1.122 171 M CB -0.462 31.426 32.600 -1.187 0.000 1.365 171 M HN 0.358 nan 8.290 nan 0.000 0.411 172 Q N -0.553 118.886 119.800 -0.601 0.000 2.020 172 Q HA -0.144 4.186 4.340 -0.018 0.000 0.202 172 Q C 2.155 178.051 176.000 -0.172 0.000 0.982 172 Q CA 2.467 58.100 55.803 -0.283 0.000 0.838 172 Q CB -0.998 27.679 28.738 -0.103 0.000 0.899 172 Q HN 0.761 nan 8.270 nan 0.000 0.423 173 T N -2.735 111.713 114.554 -0.176 0.000 3.067 173 T HA 0.065 4.405 4.350 -0.018 0.000 0.261 173 T C 1.646 176.281 174.700 -0.109 0.000 1.110 173 T CA 0.483 62.514 62.100 -0.115 0.000 1.113 173 T CB 0.128 68.936 68.868 -0.100 0.000 0.917 173 T HN 0.095 nan 8.240 nan 0.000 0.499 174 R N -0.551 119.855 120.500 -0.157 0.000 2.335 174 R HA 0.443 4.772 4.340 -0.018 0.000 0.210 174 R C 1.357 177.610 176.300 -0.079 0.000 0.892 174 R CA 0.151 56.182 56.100 -0.115 0.000 1.048 174 R CB 0.765 30.983 30.300 -0.137 0.000 1.067 174 R HN 0.299 nan 8.270 nan 0.000 0.524 175 V N -1.447 118.397 119.914 -0.117 0.000 3.102 175 V HA 0.065 4.174 4.120 -0.018 0.000 0.225 175 V C 1.186 177.377 176.094 0.161 0.000 1.301 175 V CA 0.318 62.627 62.300 0.015 0.000 1.308 175 V CB -0.277 31.513 31.823 -0.054 0.000 1.129 175 V HN -0.014 nan 8.190 nan 0.000 0.502 176 F N 1.402 121.267 119.950 -0.141 0.000 2.075 176 F HA -0.145 4.371 4.527 -0.018 0.000 0.297 176 F C 2.595 178.304 175.800 -0.152 0.000 1.113 176 F CA 1.779 59.657 58.000 -0.204 0.000 1.218 176 F CB -1.164 37.641 39.000 -0.324 0.000 0.984 176 F HN 0.176 nan 8.300 nan 0.000 0.472 177 Q N -0.123 119.720 119.800 0.073 0.000 2.020 177 Q HA -0.135 4.195 4.340 -0.018 0.000 0.202 177 Q C -0.398 175.607 176.000 0.008 0.000 0.982 177 Q CA 2.112 57.915 55.803 0.000 0.000 0.838 177 Q CB -1.567 27.158 28.738 -0.022 0.000 0.899 177 Q HN 0.200 nan 8.270 nan 0.000 0.423 178 P HA -0.152 nan 4.420 nan 0.000 0.218 178 P C 0.300 177.628 177.300 0.046 0.000 1.148 178 P CA 1.182 64.298 63.100 0.027 0.000 0.822 178 P CB 0.081 31.800 31.700 0.032 0.000 0.784 179 L N -1.280 119.993 121.223 0.083 0.000 2.611 179 L HA 0.165 4.494 4.340 -0.018 0.000 0.229 179 L C 0.441 177.345 176.870 0.057 0.000 1.137 179 L CA 0.076 54.978 54.840 0.104 0.000 0.901 179 L CB -0.679 41.511 42.059 0.218 0.000 1.098 179 L HN -0.029 nan 8.230 nan 0.000 0.456 180 K N 0.460 120.867 120.400 0.013 0.000 3.016 180 K HA -0.184 4.126 4.320 -0.018 0.000 0.262 180 K C -0.121 176.437 176.600 -0.069 0.000 1.043 180 K CA 0.493 56.763 56.287 -0.029 0.000 0.761 180 K CB -1.826 30.668 32.500 -0.010 0.000 1.230 180 K HN 0.356 nan 8.250 nan 0.000 0.485 181 L N 1.529 122.686 121.223 -0.111 0.000 2.387 181 L HA 0.109 4.439 4.340 -0.018 0.000 0.267 181 L C 1.087 177.679 176.870 -0.464 0.000 1.197 181 L CA -0.390 54.299 54.840 -0.251 0.000 1.070 181 L CB 0.003 41.872 42.059 -0.316 0.000 1.349 181 L HN 0.170 nan 8.230 nan 0.000 0.422 182 N N 0.337 118.795 118.700 -0.403 0.000 2.467 182 N HA -0.029 4.700 4.740 -0.018 0.000 0.184 182 N C 0.617 175.416 175.510 -1.184 0.000 1.106 182 N CA 0.678 53.338 53.050 -0.650 0.000 0.892 182 N CB 0.308 38.523 38.487 -0.454 0.000 0.969 182 N HN 0.562 nan 8.380 nan 0.000 0.454 183 H N -0.513 118.136 119.070 -0.702 0.000 2.587 183 H HA 0.264 4.809 4.556 -0.018 0.000 0.245 183 H C -0.346 174.412 175.328 -0.951 0.000 1.238 183 H CA -0.081 55.551 56.048 -0.694 0.000 0.963 183 H CB 0.446 30.082 29.762 -0.208 0.000 1.904 183 H HN -0.136 nan 8.280 nan 0.000 0.584 184 T N 1.233 114.915 114.554 -1.454 0.000 2.841 184 T HA 0.364 4.703 4.350 -0.018 0.000 0.285 184 T C -0.898 172.937 174.700 -1.442 0.000 0.991 184 T CA -0.567 60.756 62.100 -1.295 0.000 0.966 184 T CB 1.254 69.249 68.868 -1.456 0.000 0.962 184 T HN 0.259 nan 8.240 nan 0.000 0.438 185 W N 1.801 122.804 121.300 -0.494 0.000 3.107 185 W HA 0.604 5.254 4.660 -0.016 0.000 0.331 185 W C 0.473 176.872 176.519 -0.199 0.000 1.204 185 W CA -0.909 56.264 57.345 -0.287 0.000 1.184 185 W CB 0.674 29.974 29.460 -0.266 0.000 1.421 185 W HN 0.439 nan 8.180 nan 0.000 0.544 186 I N 1.217 121.883 120.570 0.159 0.000 2.429 186 I HA -0.035 4.125 4.170 -0.018 0.000 0.247 186 I C -0.015 176.094 176.117 -0.014 0.000 1.099 186 I CA 0.771 62.100 61.300 0.050 0.000 1.422 186 I CB -0.081 37.955 38.000 0.060 0.000 1.112 186 I HN 0.385 nan 8.210 nan 0.000 0.430 187 N N 0.567 119.261 118.700 -0.009 0.000 2.443 187 N HA 0.267 4.997 4.740 -0.018 0.000 0.269 187 N C -0.676 174.698 175.510 -0.228 0.000 0.985 187 N CA -0.385 52.599 53.050 -0.110 0.000 0.921 187 N CB 2.163 40.596 38.487 -0.091 0.000 1.195 187 N HN -0.051 nan 8.380 nan 0.000 0.492 188 V N 1.358 121.046 119.914 -0.377 0.000 2.529 188 V HA 0.400 4.509 4.120 -0.018 0.000 0.292 188 V C -2.272 173.462 176.094 -0.601 0.000 1.028 188 V CA -1.413 60.501 62.300 -0.642 0.000 1.074 188 V CB 0.128 31.496 31.823 -0.759 0.000 0.958 188 V HN 0.480 nan 8.190 nan 0.000 0.481 189 P HA 0.333 nan 4.420 nan 0.000 0.275 189 P C -2.178 174.877 177.300 -0.408 0.000 1.228 189 P CA -1.580 61.169 63.100 -0.586 0.000 0.786 189 P CB 0.395 31.647 31.700 -0.747 0.000 0.927 190 P HA -0.272 nan 4.420 nan 0.000 0.216 190 P C 1.181 178.386 177.300 -0.158 0.000 1.154 190 P CA 2.015 65.015 63.100 -0.165 0.000 0.865 190 P CB -0.317 31.312 31.700 -0.118 0.000 0.789 191 A N -0.260 122.450 122.820 -0.184 0.000 2.070 191 A HA -0.182 4.128 4.320 -0.018 0.000 0.220 191 A C 1.793 179.291 177.584 -0.143 0.000 1.159 191 A CA 1.477 53.429 52.037 -0.141 0.000 0.656 191 A CB -0.712 18.207 19.000 -0.135 0.000 0.800 191 A HN 0.153 nan 8.150 nan 0.000 0.453 192 E N -0.505 119.548 120.200 -0.246 0.000 2.481 192 E HA 0.030 4.369 4.350 -0.018 0.000 0.198 192 E C 1.107 177.618 176.600 -0.149 0.000 1.027 192 E CA 0.085 56.363 56.400 -0.203 0.000 0.900 192 E CB -0.072 29.395 29.700 -0.388 0.000 0.993 192 E HN 0.746 nan 8.360 nan 0.000 0.482 193 E N 1.573 121.693 120.200 -0.133 0.000 2.209 193 E HA -0.182 4.157 4.350 -0.018 0.000 0.196 193 E C 1.969 178.572 176.600 0.005 0.000 0.993 193 E CA 0.912 57.281 56.400 -0.052 0.000 0.819 193 E CB -0.021 29.655 29.700 -0.040 0.000 0.745 193 E HN 0.126 nan 8.360 nan 0.000 0.477 194 K N 0.905 121.305 120.400 0.000 0.000 2.360 194 K HA -0.150 4.160 4.320 -0.018 0.000 0.201 194 K C 0.588 177.210 176.600 0.038 0.000 1.046 194 K CA 1.450 57.753 56.287 0.028 0.000 0.945 194 K CB -0.031 32.482 32.500 0.022 0.000 0.750 194 K HN 0.099 nan 8.250 nan 0.000 0.464 195 N N -0.623 118.097 118.700 0.034 0.000 2.220 195 N HA 0.004 4.734 4.740 -0.018 0.000 0.195 195 N C -0.712 174.842 175.510 0.072 0.000 1.123 195 N CA -0.362 52.714 53.050 0.043 0.000 0.874 195 N CB 0.342 38.853 38.487 0.040 0.000 0.995 195 N HN 0.164 nan 8.380 nan 0.000 0.498 196 Y N 2.436 122.665 120.300 -0.118 0.000 2.637 196 Y HA 0.259 4.800 4.550 -0.014 0.000 0.350 196 Y C 0.533 176.350 175.900 -0.139 0.000 1.069 196 Y CA -1.278 56.718 58.100 -0.173 0.000 1.397 196 Y CB 0.148 38.431 38.460 -0.295 0.000 1.163 196 Y HN 0.041 nan 8.280 nan 0.000 0.527 197 A N 6.090 128.972 122.820 0.104 0.000 2.386 197 A HA 0.080 4.389 4.320 -0.018 0.000 0.246 197 A C -1.118 176.451 177.584 -0.025 0.000 1.089 197 A CA -0.245 51.815 52.037 0.039 0.000 0.790 197 A CB 0.363 19.368 19.000 0.008 0.000 1.042 197 A HN 0.923 nan 8.150 nan 0.000 0.497 198 W N -0.519 120.778 121.300 -0.006 0.000 2.448 198 W HA 0.520 5.179 4.660 -0.002 0.000 0.339 198 W C 0.751 176.970 176.519 -0.501 0.000 1.124 198 W CA 0.329 57.449 57.345 -0.375 0.000 1.262 198 W CB 1.454 30.597 29.460 -0.529 0.000 1.251 198 W HN 0.928 nan 8.180 nan 0.000 0.597 199 G N 0.817 109.370 108.800 -0.412 0.000 2.462 199 G HA2 0.575 4.524 3.960 -0.018 0.000 0.319 199 G HA3 0.575 4.524 3.960 -0.018 0.000 0.319 199 G C -2.203 172.190 174.900 -0.846 0.000 1.171 199 G CA -0.487 44.080 45.100 -0.889 0.000 0.920 199 G HN 0.408 nan 8.290 nan 0.000 0.499 200 Y N -0.696 119.488 120.300 -0.193 0.000 2.391 200 Y HA 0.610 5.147 4.550 -0.021 0.000 0.341 200 Y C 0.386 176.265 175.900 -0.034 0.000 0.965 200 Y CA -0.829 57.225 58.100 -0.076 0.000 1.067 200 Y CB 2.602 41.028 38.460 -0.057 0.000 1.199 200 Y HN 0.527 nan 8.280 nan 0.000 0.450 201 R N 2.591 123.143 120.500 0.087 0.000 2.507 201 R HA 0.311 4.640 4.340 -0.018 0.000 0.298 201 R C -0.824 175.515 176.300 0.065 0.000 1.087 201 R CA -0.267 55.875 56.100 0.070 0.000 0.917 201 R CB 0.482 30.808 30.300 0.043 0.000 1.173 201 R HN 0.892 nan 8.270 nan 0.000 0.472 202 E N 2.705 122.945 120.200 0.066 0.000 2.637 202 E HA -0.238 4.101 4.350 -0.018 0.000 0.265 202 E C 0.425 177.053 176.600 0.047 0.000 1.073 202 E CA 0.759 57.186 56.400 0.045 0.000 0.778 202 E CB -1.196 28.522 29.700 0.029 0.000 1.362 202 E HN 1.179 nan 8.360 nan 0.000 0.413 203 G N -0.124 108.724 108.800 0.081 0.000 2.162 203 G HA2 -0.346 3.604 3.960 -0.018 0.000 0.260 203 G HA3 -0.346 3.604 3.960 -0.018 0.000 0.260 203 G C 0.056 175.028 174.900 0.121 0.000 0.976 203 G CA 0.923 46.072 45.100 0.081 0.000 0.655 203 G HN 0.166 nan 8.290 nan 0.000 0.533 204 K N 0.165 120.628 120.400 0.104 0.000 2.207 204 K HA 0.804 5.114 4.320 -0.018 0.000 0.255 204 K C 0.063 176.606 176.600 -0.094 0.000 0.941 204 K CA -0.248 56.045 56.287 0.010 0.000 0.825 204 K CB 1.985 34.464 32.500 -0.035 0.000 1.119 204 K HN 0.755 nan 8.250 nan 0.000 0.430 205 A N 1.979 124.630 122.820 -0.282 0.000 2.362 205 A HA 0.500 4.810 4.320 -0.018 0.000 0.276 205 A C 0.170 177.557 177.584 -0.329 0.000 1.153 205 A CA -0.518 51.161 52.037 -0.597 0.000 0.813 205 A CB -0.039 18.452 19.000 -0.849 0.000 1.081 205 A HN 0.587 nan 8.150 nan 0.000 0.507 206 V N 0.866 120.678 119.914 -0.170 0.000 3.078 206 V HA 0.725 4.835 4.120 -0.018 0.000 0.311 206 V C -0.703 175.460 176.094 0.115 0.000 1.138 206 V CA -0.822 61.499 62.300 0.037 0.000 1.007 206 V CB 1.405 33.252 31.823 0.039 0.000 1.045 206 V HN 0.949 nan 8.190 nan 0.000 0.432 207 H N 0.184 119.394 119.070 0.233 0.000 2.690 207 H HA 0.648 5.194 4.556 -0.016 0.000 0.368 207 H C -0.601 174.824 175.328 0.163 0.000 1.150 207 H CA -0.960 55.166 56.048 0.130 0.000 1.174 207 H CB 2.250 31.973 29.762 -0.066 0.000 1.684 207 H HN 0.802 nan 8.280 nan 0.000 0.538 208 V N 2.921 123.032 119.914 0.329 0.000 2.557 208 V HA -0.046 4.063 4.120 -0.018 0.000 0.301 208 V C -0.176 176.042 176.094 0.205 0.000 1.026 208 V CA 0.514 62.962 62.300 0.247 0.000 1.137 208 V CB 0.428 32.401 31.823 0.250 0.000 0.917 208 V HN 0.756 nan 8.190 nan 0.000 0.484 209 S N 7.942 123.746 115.700 0.174 0.000 2.580 209 S HA 0.445 4.905 4.470 -0.018 0.000 0.274 209 S C -2.133 172.558 174.600 0.150 0.000 1.329 209 S CA -0.634 57.649 58.200 0.139 0.000 1.036 209 S CB 1.085 64.347 63.200 0.104 0.000 0.919 209 S HN 0.821 nan 8.310 nan 0.000 0.515 210 P HA 0.588 nan 4.420 nan 0.000 0.274 210 P C -0.088 177.273 177.300 0.103 0.000 1.246 210 P CA -0.284 62.870 63.100 0.091 0.000 0.795 210 P CB 0.567 32.295 31.700 0.046 0.000 1.006 211 G N -1.127 107.730 108.800 0.095 0.000 2.466 211 G HA2 0.518 4.467 3.960 -0.018 0.000 0.291 211 G HA3 0.518 4.467 3.960 -0.018 0.000 0.291 211 G C -1.581 173.346 174.900 0.045 0.000 1.460 211 G CA -0.341 44.816 45.100 0.095 0.000 0.791 211 G HN 0.501 nan 8.290 nan 0.000 0.505 212 A N -0.005 122.827 122.820 0.020 0.000 2.520 212 A HA 0.557 4.866 4.320 -0.018 0.000 0.245 212 A C 1.413 178.977 177.584 -0.033 0.000 1.072 212 A CA 0.519 52.546 52.037 -0.017 0.000 0.761 212 A CB -0.435 18.545 19.000 -0.034 0.000 1.004 212 A HN 1.788 nan 8.150 nan 0.000 0.499 213 L N 0.871 122.034 121.223 -0.100 0.000 3.737 213 L HA -0.292 4.038 4.340 -0.018 0.000 0.418 213 L C 1.050 177.736 176.870 -0.306 0.000 1.216 213 L CA 0.636 55.367 54.840 -0.181 0.000 0.915 213 L CB -1.641 40.369 42.059 -0.083 0.000 1.834 213 L HN 1.031 nan 8.230 nan 0.000 0.943 214 D N -0.187 119.972 120.400 -0.402 0.000 2.149 214 D HA -0.088 4.542 4.640 -0.018 0.000 0.201 214 D C 1.916 177.771 176.300 -0.743 0.000 0.972 214 D CA 1.216 54.649 54.000 -0.945 0.000 0.835 214 D CB 0.014 40.395 40.800 -0.699 0.000 0.966 214 D HN 0.434 nan 8.370 nan 0.000 0.476 215 A N 0.888 123.458 122.820 -0.416 0.000 1.902 215 A HA -0.194 4.115 4.320 -0.018 0.000 0.217 215 A C 2.048 179.478 177.584 -0.256 0.000 1.181 215 A CA 1.747 53.640 52.037 -0.240 0.000 0.623 215 A CB -0.612 18.322 19.000 -0.110 0.000 0.818 215 A HN 0.202 nan 8.150 nan 0.000 0.443 216 E N -0.564 119.288 120.200 -0.580 0.000 2.358 216 E HA 0.211 4.550 4.350 -0.018 0.000 0.195 216 E C 1.737 178.210 176.600 -0.212 0.000 1.010 216 E CA 0.995 56.993 56.400 -0.669 0.000 0.856 216 E CB -0.098 29.034 29.700 -0.947 0.000 0.795 216 E HN 0.604 nan 8.360 nan 0.000 0.504 217 A N -0.413 122.291 122.820 -0.194 0.000 1.997 217 A HA 0.132 4.441 4.320 -0.018 0.000 0.198 217 A C 1.024 178.694 177.584 0.145 0.000 1.449 217 A CA 0.313 52.369 52.037 0.032 0.000 0.908 217 A CB 0.042 19.140 19.000 0.164 0.000 0.984 217 A HN 0.362 nan 8.150 nan 0.000 0.487 218 Y N -3.473 116.856 120.300 0.048 0.000 2.791 218 Y HA 0.485 5.024 4.550 -0.018 0.000 0.263 218 Y C 1.363 177.294 175.900 0.050 0.000 1.089 218 Y CA -0.251 57.887 58.100 0.064 0.000 1.253 218 Y CB -0.455 38.042 38.460 0.062 0.000 1.360 218 Y HN 0.030 nan 8.280 nan 0.000 0.569 219 G N 1.157 109.845 108.800 -0.186 0.000 2.484 219 G HA2 0.029 3.978 3.960 -0.018 0.000 0.218 219 G HA3 0.029 3.978 3.960 -0.018 0.000 0.218 219 G C 0.343 175.219 174.900 -0.040 0.000 1.130 219 G CA 0.510 45.539 45.100 -0.118 0.000 0.784 219 G HN 0.140 nan 8.290 nan 0.000 0.543 220 V N 0.737 120.639 119.914 -0.019 0.000 2.655 220 V HA 0.273 4.383 4.120 -0.018 0.000 0.300 220 V C -0.015 176.024 176.094 -0.091 0.000 1.044 220 V CA 0.127 62.384 62.300 -0.072 0.000 1.095 220 V CB 1.184 32.919 31.823 -0.146 0.000 0.952 220 V HN 0.138 nan 8.190 nan 0.000 0.485 221 K N 2.591 122.904 120.400 -0.146 0.000 2.259 221 K HA 0.804 5.113 4.320 -0.018 0.000 0.252 221 K C -0.524 175.987 176.600 -0.147 0.000 0.936 221 K CA -0.211 55.986 56.287 -0.149 0.000 0.810 221 K CB 2.034 34.362 32.500 -0.286 0.000 1.143 221 K HN 0.728 nan 8.250 nan 0.000 0.427 222 S N -0.138 115.531 115.700 -0.051 0.000 2.588 222 S HA 0.551 5.010 4.470 -0.018 0.000 0.269 222 S C -1.309 173.362 174.600 0.119 0.000 1.157 222 S CA -0.726 57.440 58.200 -0.057 0.000 0.824 222 S CB 0.876 63.999 63.200 -0.129 0.000 1.126 222 S HN 0.683 nan 8.310 nan 0.000 0.464 223 T N 0.236 114.840 114.554 0.084 0.000 2.902 223 T HA 0.481 4.821 4.350 -0.018 0.000 0.280 223 T C 1.531 176.314 174.700 0.139 0.000 0.992 223 T CA -0.389 61.803 62.100 0.154 0.000 1.015 223 T CB 0.394 69.284 68.868 0.038 0.000 1.044 223 T HN 0.558 nan 8.240 nan 0.000 0.520 224 I N -0.545 120.113 120.570 0.147 0.000 2.756 224 I HA 0.084 4.244 4.170 -0.018 0.000 0.262 224 I C 2.189 178.388 176.117 0.136 0.000 1.225 224 I CA 0.823 62.214 61.300 0.151 0.000 1.472 224 I CB -1.106 37.019 38.000 0.208 0.000 1.094 224 I HN 0.719 nan 8.210 nan 0.000 0.454 225 E N 1.246 121.419 120.200 -0.045 0.000 2.046 225 E HA -0.190 4.150 4.350 -0.018 0.000 0.190 225 E C 1.561 178.207 176.600 0.077 0.000 0.982 225 E CA 1.377 57.740 56.400 -0.062 0.000 0.800 225 E CB -0.082 29.484 29.700 -0.224 0.000 0.756 225 E HN 0.489 nan 8.360 nan 0.000 0.449 226 D N -0.024 120.399 120.400 0.039 0.000 2.144 226 D HA -0.123 4.506 4.640 -0.018 0.000 0.200 226 D C 1.790 178.185 176.300 0.158 0.000 0.978 226 D CA 0.873 54.900 54.000 0.045 0.000 0.833 226 D CB 0.015 40.765 40.800 -0.083 0.000 0.961 226 D HN 0.071 nan 8.370 nan 0.000 0.470 227 M N 0.313 120.027 119.600 0.190 0.000 2.175 227 M HA 0.003 4.473 4.480 -0.018 0.000 0.264 227 M C 2.192 178.667 176.300 0.292 0.000 1.063 227 M CA 0.695 56.172 55.300 0.295 0.000 1.119 227 M CB -1.116 31.637 32.600 0.256 0.000 1.377 227 M HN -0.012 nan 8.290 nan 0.000 0.415 228 A N 0.616 123.581 122.820 0.242 0.000 1.902 228 A HA -0.166 4.143 4.320 -0.018 0.000 0.217 228 A C 2.273 179.930 177.584 0.121 0.000 1.181 228 A CA 1.375 53.522 52.037 0.183 0.000 0.623 228 A CB -0.513 18.634 19.000 0.245 0.000 0.818 228 A HN 0.511 nan 8.150 nan 0.000 0.443 229 R N -1.474 119.117 120.500 0.150 0.000 2.148 229 R HA -0.132 4.197 4.340 -0.018 0.000 0.227 229 R C 2.173 178.569 176.300 0.159 0.000 1.103 229 R CA 1.070 57.236 56.100 0.109 0.000 0.983 229 R CB -0.468 29.898 30.300 0.109 0.000 0.874 229 R HN 0.882 nan 8.270 nan 0.000 0.451 230 W N 1.761 123.078 121.300 0.028 0.000 2.379 230 W HA -0.177 4.473 4.660 -0.017 0.000 0.307 230 W C 1.571 178.038 176.519 -0.086 0.000 1.200 230 W CA 1.038 58.402 57.345 0.031 0.000 1.297 230 W CB -0.004 29.526 29.460 0.118 0.000 1.140 230 W HN -0.160 nan 8.180 nan 0.000 0.507 231 V N 1.628 121.469 119.914 -0.122 0.000 2.261 231 V HA -0.368 3.742 4.120 -0.018 0.000 0.246 231 V C 2.451 178.189 176.094 -0.594 0.000 1.047 231 V CA 2.450 64.477 62.300 -0.454 0.000 1.015 231 V CB -1.150 30.554 31.823 -0.199 0.000 0.642 231 V HN 0.249 nan 8.190 nan 0.000 0.446 232 Q N -0.179 119.435 119.800 -0.311 0.000 2.077 232 Q HA -0.221 4.108 4.340 -0.018 0.000 0.206 232 Q C 2.466 178.273 176.000 -0.322 0.000 0.989 232 Q CA 2.146 57.783 55.803 -0.276 0.000 0.853 232 Q CB -0.365 28.289 28.738 -0.140 0.000 0.907 232 Q HN 0.603 nan 8.270 nan 0.000 0.418 233 S N 0.868 116.406 115.700 -0.270 0.000 2.383 233 S HA -0.117 4.342 4.470 -0.018 0.000 0.229 233 S C 1.494 175.841 174.600 -0.421 0.000 1.030 233 S CA 1.108 59.158 58.200 -0.250 0.000 1.002 233 S CB -0.210 62.930 63.200 -0.100 0.000 0.829 233 S HN 0.374 nan 8.310 nan 0.000 0.467 234 N N 0.807 119.073 118.700 -0.724 0.000 2.416 234 N HA 0.163 4.892 4.740 -0.018 0.000 0.177 234 N C 1.553 176.551 175.510 -0.853 0.000 1.036 234 N CA 0.303 52.835 53.050 -0.863 0.000 0.901 234 N CB -0.052 37.687 38.487 -1.246 0.000 0.976 234 N HN 0.332 nan 8.380 nan 0.000 0.444 235 L N 0.613 121.321 121.223 -0.858 0.000 2.023 235 L HA -0.038 4.291 4.340 -0.018 0.000 0.205 235 L C 0.509 177.200 176.870 -0.299 0.000 1.073 235 L CA 1.233 55.742 54.840 -0.552 0.000 0.745 235 L CB 0.103 41.885 42.059 -0.461 0.000 0.900 235 L HN -0.086 nan 8.230 nan 0.000 0.435 236 K N -0.482 119.757 120.400 -0.268 0.000 2.679 236 K HA 0.186 4.496 4.320 -0.018 0.000 0.188 236 K C -1.860 174.645 176.600 -0.158 0.000 1.055 236 K CA -1.226 54.955 56.287 -0.177 0.000 1.006 236 K CB 1.366 33.780 32.500 -0.144 0.000 1.317 236 K HN -0.071 nan 8.250 nan 0.000 0.584 237 P HA -0.132 nan 4.420 nan 0.000 0.223 237 P C 0.986 178.241 177.300 -0.076 0.000 1.151 237 P CA 0.795 63.825 63.100 -0.116 0.000 0.787 237 P CB 0.303 31.940 31.700 -0.106 0.000 0.788 238 L N -0.119 121.060 121.223 -0.073 0.000 2.187 238 L HA -0.151 4.179 4.340 -0.018 0.000 0.213 238 L C 2.009 178.850 176.870 -0.048 0.000 1.100 238 L CA 1.432 56.240 54.840 -0.054 0.000 0.765 238 L CB -1.143 40.885 42.059 -0.052 0.000 0.904 238 L HN -0.030 nan 8.230 nan 0.000 0.437 239 D N 0.231 120.596 120.400 -0.058 0.000 2.178 239 D HA -0.057 4.573 4.640 -0.018 0.000 0.201 239 D C 1.020 177.298 176.300 -0.037 0.000 0.980 239 D CA 0.655 54.626 54.000 -0.050 0.000 0.842 239 D CB -0.001 40.762 40.800 -0.062 0.000 0.948 239 D HN 0.086 nan 8.370 nan 0.000 0.472 240 I N 1.991 122.539 120.570 -0.037 0.000 2.683 240 I HA -0.080 4.080 4.170 -0.018 0.000 0.286 240 I C 1.589 177.698 176.117 -0.013 0.000 1.175 240 I CA 0.195 61.483 61.300 -0.019 0.000 1.429 240 I CB 0.109 38.101 38.000 -0.013 0.000 1.371 240 I HN -0.018 nan 8.210 nan 0.000 0.569 241 N N 3.970 122.666 118.700 -0.007 0.000 2.251 241 N HA -0.062 4.668 4.740 -0.018 0.000 0.181 241 N C 0.095 175.603 175.510 -0.003 0.000 1.019 241 N CA 0.509 53.555 53.050 -0.007 0.000 0.862 241 N CB 0.386 38.870 38.487 -0.006 0.000 0.992 241 N HN 0.594 nan 8.380 nan 0.000 0.429 242 E N 2.010 122.210 120.200 0.002 0.000 2.324 242 E HA 0.045 4.384 4.350 -0.018 0.000 0.271 242 E C 0.486 177.088 176.600 0.004 0.000 1.028 242 E CA 0.002 56.404 56.400 0.002 0.000 0.890 242 E CB 0.942 30.645 29.700 0.006 0.000 1.004 242 E HN -0.027 nan 8.360 nan 0.000 0.431 243 K N 1.748 122.149 120.400 0.001 0.000 1.973 243 K HA -0.136 4.173 4.320 -0.018 0.000 0.212 243 K C 2.135 178.739 176.600 0.007 0.000 1.047 243 K CA 2.271 58.559 56.287 0.002 0.000 0.937 243 K CB -1.297 31.203 32.500 -0.000 0.000 0.721 243 K HN 0.755 nan 8.250 nan 0.000 0.440 244 T N -0.036 114.523 114.554 0.008 0.000 2.849 244 T HA -0.143 4.196 4.350 -0.018 0.000 0.270 244 T C 1.758 176.472 174.700 0.024 0.000 1.066 244 T CA 1.248 63.356 62.100 0.014 0.000 1.130 244 T CB -0.347 68.525 68.868 0.008 0.000 0.864 244 T HN 0.063 nan 8.240 nan 0.000 0.481 245 L N 0.953 122.190 121.223 0.024 0.000 2.156 245 L HA 0.132 4.462 4.340 -0.018 0.000 0.208 245 L C 2.753 179.648 176.870 0.042 0.000 1.095 245 L CA 1.683 56.549 54.840 0.044 0.000 0.770 245 L CB -0.896 41.193 42.059 0.049 0.000 0.914 245 L HN 0.412 nan 8.230 nan 0.000 0.439 246 Q N -0.932 118.881 119.800 0.021 0.000 2.046 246 Q HA -0.253 4.077 4.340 -0.018 0.000 0.200 246 Q C 2.131 178.137 176.000 0.010 0.000 0.975 246 Q CA 1.906 57.712 55.803 0.005 0.000 0.836 246 Q CB -0.133 28.601 28.738 -0.006 0.000 0.896 246 Q HN 0.648 nan 8.270 nan 0.000 0.428 247 Q N -0.355 119.456 119.800 0.018 0.000 2.124 247 Q HA -0.097 4.233 4.340 -0.018 0.000 0.202 247 Q C 2.036 178.065 176.000 0.048 0.000 0.977 247 Q CA 1.202 57.020 55.803 0.025 0.000 0.850 247 Q CB -0.256 28.498 28.738 0.026 0.000 0.901 247 Q HN 0.576 nan 8.270 nan 0.000 0.429 248 G N 1.056 109.891 108.800 0.059 0.000 2.459 248 G HA2 -0.270 3.680 3.960 -0.018 0.000 0.217 248 G HA3 -0.270 3.680 3.960 -0.018 0.000 0.217 248 G C 1.334 176.301 174.900 0.111 0.000 1.183 248 G CA 0.942 46.098 45.100 0.092 0.000 0.776 248 G HN 0.211 nan 8.290 nan 0.000 0.552 249 I N 0.712 121.332 120.570 0.083 0.000 2.208 249 I HA -0.229 3.930 4.170 -0.018 0.000 0.245 249 I C 3.021 179.171 176.117 0.055 0.000 1.097 249 I CA 1.460 62.798 61.300 0.063 0.000 1.363 249 I CB -0.317 37.661 38.000 -0.035 0.000 1.051 249 I HN 0.226 nan 8.210 nan 0.000 0.413 250 Q N -0.062 119.755 119.800 0.029 0.000 2.096 250 Q HA -0.194 4.135 4.340 -0.018 0.000 0.204 250 Q C 2.352 178.388 176.000 0.060 0.000 0.982 250 Q CA 1.498 57.312 55.803 0.018 0.000 0.850 250 Q CB -0.252 28.486 28.738 0.001 0.000 0.901 250 Q HN 0.510 nan 8.270 nan 0.000 0.422 251 L N -0.168 121.115 121.223 0.100 0.000 2.141 251 L HA -0.133 4.196 4.340 -0.018 0.000 0.209 251 L C 2.381 179.404 176.870 0.254 0.000 1.094 251 L CA 0.712 55.648 54.840 0.161 0.000 0.763 251 L CB -0.486 41.675 42.059 0.169 0.000 0.908 251 L HN 0.217 nan 8.230 nan 0.000 0.437 252 A N -0.679 122.291 122.820 0.250 0.000 2.015 252 A HA -0.185 4.124 4.320 -0.018 0.000 0.219 252 A C 2.052 179.856 177.584 0.366 0.000 1.163 252 A CA 1.141 53.380 52.037 0.337 0.000 0.646 252 A CB -0.258 18.987 19.000 0.408 0.000 0.806 252 A HN 0.474 nan 8.150 nan 0.000 0.448 253 Q N 0.149 120.083 119.800 0.224 0.000 2.280 253 Q HA 0.185 4.515 4.340 -0.018 0.000 0.202 253 Q C -0.148 175.882 176.000 0.050 0.000 0.903 253 Q CA -0.334 55.541 55.803 0.121 0.000 0.948 253 Q CB 0.290 29.019 28.738 -0.015 0.000 1.058 253 Q HN 0.484 nan 8.270 nan 0.000 0.493 254 S N 0.707 116.435 115.700 0.045 0.000 2.585 254 S HA 0.251 4.710 4.470 -0.018 0.000 0.273 254 S C 0.054 174.476 174.600 -0.297 0.000 1.339 254 S CA -0.281 57.795 58.200 -0.206 0.000 1.028 254 S CB 0.625 63.585 63.200 -0.400 0.000 0.906 254 S HN 0.206 nan 8.310 nan 0.000 0.528 255 R N 1.666 121.953 120.500 -0.355 0.000 2.230 255 R HA 0.256 4.585 4.340 -0.018 0.000 0.337 255 R C -0.276 175.843 176.300 -0.301 0.000 1.063 255 R CA -0.040 55.950 56.100 -0.183 0.000 0.935 255 R CB 0.215 30.400 30.300 -0.191 0.000 1.121 255 R HN 0.671 nan 8.270 nan 0.000 0.486 256 Y N 0.634 120.947 120.300 0.022 0.000 2.301 256 Y HA 0.125 4.665 4.550 -0.018 0.000 0.295 256 Y C 0.153 175.799 175.900 -0.423 0.000 1.119 256 Y CA 0.460 58.424 58.100 -0.226 0.000 1.162 256 Y CB 0.391 38.740 38.460 -0.185 0.000 1.046 256 Y HN 0.421 nan 8.280 nan 0.000 0.538 257 W N -0.353 121.123 121.300 0.292 0.000 3.033 257 W HA 0.577 5.227 4.660 -0.017 0.000 0.336 257 W C -0.874 175.752 176.519 0.180 0.000 1.173 257 W CA -1.050 56.419 57.345 0.207 0.000 1.185 257 W CB 1.062 30.627 29.460 0.174 0.000 1.425 257 W HN -0.456 nan 8.180 nan 0.000 0.536 258 Q N 1.394 121.387 119.800 0.323 0.000 2.330 258 Q HA 0.568 4.897 4.340 -0.018 0.000 0.269 258 Q C -1.166 174.842 176.000 0.014 0.000 1.022 258 Q CA -0.376 55.444 55.803 0.029 0.000 0.796 258 Q CB 2.209 30.922 28.738 -0.040 0.000 1.271 258 Q HN 0.473 nan 8.270 nan 0.000 0.450 259 T N 2.729 117.240 114.554 -0.072 0.000 3.078 259 T HA 0.591 4.931 4.350 -0.018 0.000 0.328 259 T C 0.274 174.922 174.700 -0.087 0.000 0.987 259 T CA 0.714 62.787 62.100 -0.045 0.000 1.049 259 T CB 0.393 69.261 68.868 -0.000 0.000 1.011 259 T HN 0.990 nan 8.240 nan 0.000 0.463 260 G N 5.201 113.947 108.800 -0.090 0.000 2.536 260 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.277 260 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.277 260 G C 0.123 174.942 174.900 -0.135 0.000 1.155 260 G CA 0.496 45.545 45.100 -0.085 0.000 0.960 260 G HN 0.640 nan 8.290 nan 0.000 0.544 261 D N 0.847 121.176 120.400 -0.119 0.000 2.363 261 D HA 0.267 4.896 4.640 -0.018 0.000 0.214 261 D C 1.109 177.300 176.300 -0.182 0.000 1.093 261 D CA 0.061 53.983 54.000 -0.129 0.000 0.837 261 D CB 0.282 41.052 40.800 -0.050 0.000 0.948 261 D HN 0.381 nan 8.370 nan 0.000 0.507 262 M N 0.718 120.201 119.600 -0.194 0.000 2.367 262 M HA 0.299 4.769 4.480 -0.018 0.000 0.339 262 M C -1.416 174.736 176.300 -0.247 0.000 1.177 262 M CA -0.372 54.881 55.300 -0.078 0.000 1.068 262 M CB 1.031 33.671 32.600 0.066 0.000 1.602 262 M HN -0.162 nan 8.290 nan 0.000 0.457 263 Y N 1.822 122.229 120.300 0.178 0.000 2.376 263 Y HA 0.355 4.895 4.550 -0.018 0.000 0.340 263 Y C -0.341 175.711 175.900 0.253 0.000 0.965 263 Y CA -0.753 57.463 58.100 0.193 0.000 1.078 263 Y CB 1.650 40.191 38.460 0.135 0.000 1.193 263 Y HN 0.568 nan 8.280 nan 0.000 0.452 264 Q N 1.955 122.028 119.800 0.455 0.000 2.296 264 Q HA 0.600 4.929 4.340 -0.018 0.000 0.257 264 Q C -0.090 176.205 176.000 0.491 0.000 0.942 264 Q CA -0.186 55.885 55.803 0.448 0.000 0.939 264 Q CB 1.225 30.237 28.738 0.458 0.000 1.198 264 Q HN 0.896 nan 8.270 nan 0.000 0.429 265 G N 2.677 111.733 108.800 0.427 0.000 2.857 265 G HA2 0.497 4.446 3.960 -0.018 0.000 0.217 265 G HA3 0.497 4.446 3.960 -0.018 0.000 0.217 265 G C -0.993 174.073 174.900 0.277 0.000 1.357 265 G CA -0.857 44.522 45.100 0.464 0.000 1.033 265 G HN 0.586 nan 8.290 nan 0.000 0.571 266 L N 1.391 122.760 121.223 0.244 0.000 2.302 266 L HA 0.429 4.758 4.340 -0.018 0.000 0.285 266 L C 1.399 178.329 176.870 0.100 0.000 1.090 266 L CA 0.574 55.444 54.840 0.050 0.000 0.866 266 L CB 0.308 42.403 42.059 0.061 0.000 1.244 266 L HN 1.073 nan 8.230 nan 0.000 0.435 267 G N 2.290 111.106 108.800 0.028 0.000 4.526 267 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.217 267 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.217 267 G C -0.011 174.913 174.900 0.041 0.000 1.428 267 G CA -0.224 44.870 45.100 -0.009 0.000 0.928 267 G HN 0.508 nan 8.290 nan 0.000 0.639 268 W N 2.371 123.772 121.300 0.169 0.000 2.148 268 W HA 0.561 5.211 4.660 -0.017 0.000 0.347 268 W C 0.831 177.469 176.519 0.200 0.000 1.288 268 W CA -0.030 57.408 57.345 0.155 0.000 1.252 268 W CB 0.369 29.894 29.460 0.108 0.000 1.156 268 W HN 0.360 nan 8.180 nan 0.000 0.580 269 E N 1.524 122.046 120.200 0.537 0.000 2.238 269 E HA 0.534 4.874 4.350 -0.018 0.000 0.267 269 E C -0.838 176.037 176.600 0.457 0.000 0.887 269 E CA -1.099 55.593 56.400 0.487 0.000 0.769 269 E CB 1.672 31.668 29.700 0.494 0.000 1.187 269 E HN 0.168 nan 8.360 nan 0.000 0.416 270 M N 2.060 121.883 119.600 0.372 0.000 2.572 270 M HA 0.508 4.977 4.480 -0.018 0.000 0.299 270 M C -1.483 175.031 176.300 0.356 0.000 1.205 270 M CA -0.430 55.035 55.300 0.275 0.000 0.876 270 M CB 1.663 34.367 32.600 0.173 0.000 1.728 270 M HN 0.298 nan 8.290 nan 0.000 0.458 271 L N 0.340 121.740 121.223 0.295 0.000 2.393 271 L HA 0.541 4.870 4.340 -0.018 0.000 0.260 271 L C -0.847 176.194 176.870 0.285 0.000 1.002 271 L CA -0.630 54.397 54.840 0.311 0.000 0.818 271 L CB 1.998 44.166 42.059 0.182 0.000 1.369 271 L HN 0.546 nan 8.230 nan 0.000 0.412 272 D N 0.956 121.516 120.400 0.267 0.000 2.389 272 D HA 0.017 4.646 4.640 -0.018 0.000 0.247 272 D C -0.958 175.487 176.300 0.242 0.000 1.128 272 D CA 0.149 54.270 54.000 0.200 0.000 0.884 272 D CB 1.158 42.047 40.800 0.148 0.000 1.194 272 D HN 0.337 nan 8.370 nan 0.000 0.441 273 W N 4.832 126.181 121.300 0.082 0.000 2.496 273 W HA 0.286 4.935 4.660 -0.018 0.000 0.327 273 W C -2.248 174.313 176.519 0.071 0.000 1.086 273 W CA -1.802 55.606 57.345 0.105 0.000 1.222 273 W CB 1.213 30.746 29.460 0.123 0.000 1.304 273 W HN 0.251 nan 8.180 nan 0.000 0.547 274 P HA 0.191 nan 4.420 nan 0.000 0.272 274 P C -1.189 175.786 177.300 -0.542 0.000 1.240 274 P CA -0.044 62.265 63.100 -1.318 0.000 0.791 274 P CB 2.313 33.482 31.700 -0.885 0.000 0.978 275 V N 0.738 120.379 119.914 -0.454 0.000 3.181 275 V HA 0.445 4.555 4.120 -0.018 0.000 0.308 275 V C -1.321 174.590 176.094 -0.305 0.000 1.214 275 V CA -0.977 61.197 62.300 -0.210 0.000 1.053 275 V CB 2.391 34.165 31.823 -0.081 0.000 1.069 275 V HN 0.823 nan 8.190 nan 0.000 0.441 276 N N 3.592 122.066 118.700 -0.377 0.000 2.399 276 N HA 0.564 5.293 4.740 -0.018 0.000 0.295 276 N C -2.463 172.632 175.510 -0.691 0.000 1.048 276 N CA -1.610 51.102 53.050 -0.564 0.000 0.886 276 N CB 1.876 40.151 38.487 -0.353 0.000 1.185 276 N HN 0.286 nan 8.380 nan 0.000 0.487 277 P HA -0.307 nan 4.420 nan 0.000 0.221 277 P C 0.419 177.448 177.300 -0.453 0.000 1.160 277 P CA 1.842 64.414 63.100 -0.879 0.000 0.933 277 P CB -0.037 31.106 31.700 -0.929 0.000 0.793 278 D N -1.733 118.457 120.400 -0.350 0.000 2.263 278 D HA -0.110 4.520 4.640 -0.018 0.000 0.208 278 D C 1.817 178.013 176.300 -0.173 0.000 0.971 278 D CA 1.083 54.956 54.000 -0.212 0.000 0.867 278 D CB -1.275 39.420 40.800 -0.175 0.000 0.929 278 D HN 0.091 nan 8.370 nan 0.000 0.492 279 S N -0.383 115.190 115.700 -0.211 0.000 2.419 279 S HA -0.045 4.414 4.470 -0.018 0.000 0.233 279 S C 1.639 176.169 174.600 -0.118 0.000 1.016 279 S CA 1.034 59.144 58.200 -0.151 0.000 0.974 279 S CB -0.319 62.780 63.200 -0.167 0.000 0.786 279 S HN 0.564 nan 8.310 nan 0.000 0.492 280 I N -2.447 118.022 120.570 -0.168 0.000 4.240 280 I HA 0.458 4.617 4.170 -0.018 0.000 0.331 280 I C 0.020 176.118 176.117 -0.032 0.000 1.381 280 I CA -0.286 60.972 61.300 -0.070 0.000 1.136 280 I CB 0.173 38.074 38.000 -0.164 0.000 1.137 280 I HN 0.055 nan 8.210 nan 0.000 0.411 289 A N 3.786 126.610 122.820 0.005 0.000 2.246 289 A HA -0.113 4.196 4.320 -0.018 0.000 0.224 289 A C 0.755 178.346 177.584 0.012 0.000 1.177 289 A CA 2.021 54.062 52.037 0.006 0.000 0.682 289 A CB -0.176 18.829 19.000 0.008 0.000 0.814 289 A HN 0.657 nan 8.150 nan 0.000 0.491 290 L N -3.964 117.270 121.223 0.018 0.000 2.643 290 L HA 0.599 4.928 4.340 -0.018 0.000 0.257 290 L C -1.472 175.418 176.870 0.033 0.000 0.922 290 L CA -0.150 54.710 54.840 0.032 0.000 0.909 290 L CB 1.759 43.849 42.059 0.051 0.000 1.424 290 L HN 0.265 nan 8.230 nan 0.000 0.422 291 A N 3.931 126.772 122.820 0.036 0.000 2.599 291 A HA 0.809 5.118 4.320 -0.018 0.000 0.281 291 A C -0.625 176.977 177.584 0.029 0.000 1.137 291 A CA 0.159 52.210 52.037 0.024 0.000 0.767 291 A CB 1.167 20.170 19.000 0.005 0.000 1.266 291 A HN 1.087 nan 8.150 nan 0.000 0.420 292 A N 2.461 125.308 122.820 0.045 0.000 2.328 292 A HA 0.816 5.126 4.320 -0.018 0.000 0.284 292 A C 0.343 177.855 177.584 -0.119 0.000 1.160 292 A CA -0.283 51.754 52.037 0.000 0.000 0.818 292 A CB 0.473 19.541 19.000 0.114 0.000 1.087 292 A HN 0.829 nan 8.150 nan 0.000 0.504 293 R N 2.307 122.690 120.500 -0.194 0.000 2.584 293 R HA 0.453 4.782 4.340 -0.018 0.000 0.276 293 R C -3.151 173.010 176.300 -0.232 0.000 1.046 293 R CA -1.840 54.155 56.100 -0.174 0.000 0.906 293 R CB 2.409 32.654 30.300 -0.091 0.000 1.215 293 R HN 0.428 nan 8.270 nan 0.000 0.449 294 P HA 0.042 nan 4.420 nan 0.000 0.271 294 P C -1.063 176.178 177.300 -0.098 0.000 1.218 294 P CA -0.362 62.626 63.100 -0.186 0.000 0.780 294 P CB 0.810 32.428 31.700 -0.136 0.000 0.901 295 V N -0.200 119.676 119.914 -0.063 0.000 2.680 295 V HA 0.647 4.757 4.120 -0.018 0.000 0.309 295 V C -0.460 175.751 176.094 0.195 0.000 1.052 295 V CA -1.128 61.214 62.300 0.070 0.000 0.908 295 V CB 1.942 33.778 31.823 0.022 0.000 1.001 295 V HN 0.497 nan 8.190 nan 0.000 0.431 296 K N 3.135 123.684 120.400 0.248 0.000 2.235 296 K HA 0.866 5.175 4.320 -0.018 0.000 0.266 296 K C -0.130 176.671 176.600 0.334 0.000 0.980 296 K CA -0.284 56.144 56.287 0.236 0.000 0.849 296 K CB 2.026 34.602 32.500 0.127 0.000 1.098 296 K HN 1.107 nan 8.250 nan 0.000 0.445 297 A N 4.544 127.540 122.820 0.293 0.000 2.462 297 A HA 0.285 4.595 4.320 -0.018 0.000 0.243 297 A C -0.025 177.499 177.584 -0.100 0.000 1.076 297 A CA -0.597 51.400 52.037 -0.067 0.000 0.773 297 A CB -0.101 18.780 19.000 -0.198 0.000 1.010 297 A HN 0.835 nan 8.150 nan 0.000 0.493 298 I N 2.615 123.051 120.570 -0.224 0.000 2.307 298 I HA 0.197 4.356 4.170 -0.018 0.000 0.287 298 I C -0.303 175.708 176.117 -0.177 0.000 1.054 298 I CA 0.072 61.297 61.300 -0.125 0.000 1.218 298 I CB 0.992 38.936 38.000 -0.094 0.000 1.398 298 I HN 0.546 nan 8.210 nan 0.000 0.475 299 T N 6.276 120.761 114.554 -0.114 0.000 2.821 299 T HA 0.441 4.781 4.350 -0.018 0.000 0.307 299 T C -1.697 172.963 174.700 -0.067 0.000 1.034 299 T CA -0.992 61.049 62.100 -0.098 0.000 0.953 299 T CB 1.010 69.838 68.868 -0.067 0.000 0.968 299 T HN 0.438 nan 8.240 nan 0.000 0.462 300 P HA 0.506 nan 4.420 nan 0.000 0.281 300 P C -3.053 174.161 177.300 -0.142 0.000 1.281 300 P CA -2.152 60.890 63.100 -0.096 0.000 0.811 300 P CB 0.036 31.694 31.700 -0.070 0.000 1.154 301 P HA 0.041 nan 4.420 nan 0.000 0.262 301 P C -0.236 176.901 177.300 -0.271 0.000 1.182 301 P CA 0.591 63.493 63.100 -0.330 0.000 0.761 301 P CB -0.114 31.275 31.700 -0.518 0.000 0.795 302 T N 6.420 120.819 114.554 -0.259 0.000 2.834 302 T HA 0.175 4.514 4.350 -0.018 0.000 0.298 302 T C -2.023 172.550 174.700 -0.213 0.000 0.966 302 T CA -0.803 61.173 62.100 -0.206 0.000 1.141 302 T CB -0.208 68.534 68.868 -0.210 0.000 0.905 302 T HN 0.260 nan 8.240 nan 0.000 0.535 303 P HA 0.171 nan 4.420 nan 0.000 0.268 303 P C -0.514 176.708 177.300 -0.129 0.000 1.208 303 P CA -0.323 62.698 63.100 -0.131 0.000 0.777 303 P CB 0.331 31.976 31.700 -0.092 0.000 0.875 304 A N 2.647 125.403 122.820 -0.106 0.000 2.600 304 A HA 0.019 4.328 4.320 -0.018 0.000 0.244 304 A C 0.095 177.620 177.584 -0.097 0.000 1.016 304 A CA 0.405 52.385 52.037 -0.095 0.000 0.778 304 A CB -0.716 18.243 19.000 -0.068 0.000 0.920 304 A HN 0.360 nan 8.150 nan 0.000 0.513 305 V N 5.935 125.783 119.914 -0.109 0.000 2.350 305 V HA 0.168 4.278 4.120 -0.018 0.000 0.276 305 V C 1.516 177.570 176.094 -0.067 0.000 1.028 305 V CA -0.391 61.853 62.300 -0.093 0.000 0.860 305 V CB 0.893 32.645 31.823 -0.119 0.000 0.990 305 V HN 1.059 nan 8.190 nan 0.000 0.453 306 R N 3.350 123.819 120.500 -0.051 0.000 2.139 306 R HA -0.114 4.216 4.340 -0.018 0.000 0.243 306 R C 1.267 177.557 176.300 -0.017 0.000 1.145 306 R CA 1.534 57.607 56.100 -0.044 0.000 0.976 306 R CB -0.023 30.254 30.300 -0.039 0.000 0.866 306 R HN 0.766 nan 8.270 nan 0.000 0.449 307 A N 1.188 124.029 122.820 0.036 0.000 3.126 307 A HA 0.306 4.616 4.320 -0.018 0.000 0.268 307 A C -0.601 177.099 177.584 0.194 0.000 1.605 307 A CA -0.127 52.000 52.037 0.151 0.000 1.305 307 A CB 0.230 19.344 19.000 0.190 0.000 1.160 307 A HN 0.051 nan 8.150 nan 0.000 0.609 308 S N 0.369 116.133 115.700 0.107 0.000 2.632 308 S HA 0.596 5.055 4.470 -0.018 0.000 0.289 308 S C -1.004 173.658 174.600 0.103 0.000 1.115 308 S CA -0.598 57.678 58.200 0.126 0.000 0.889 308 S CB 1.293 64.483 63.200 -0.016 0.000 1.116 308 S HN 0.702 nan 8.310 nan 0.000 0.486 309 W N 3.222 124.508 121.300 -0.023 0.000 2.298 309 W HA 0.530 5.179 4.660 -0.018 0.000 0.327 309 W C -1.846 174.504 176.519 -0.283 0.000 0.988 309 W CA -0.620 56.653 57.345 -0.120 0.000 1.448 309 W CB 0.387 29.904 29.460 0.096 0.000 1.243 309 W HN 0.323 nan 8.180 nan 0.000 0.388 310 V N 7.740 127.227 119.914 -0.712 0.000 2.406 310 V HA 0.257 4.367 4.120 -0.018 0.000 0.272 310 V C 0.392 176.028 176.094 -0.763 0.000 1.043 310 V CA 0.115 61.917 62.300 -0.830 0.000 0.915 310 V CB 0.474 31.302 31.823 -1.658 0.000 0.988 310 V HN 0.662 nan 8.190 nan 0.000 0.466 311 H N 3.044 121.978 119.070 -0.227 0.000 2.959 311 H HA 0.946 5.492 4.556 -0.017 0.000 0.296 311 H C -1.099 174.396 175.328 0.278 0.000 1.421 311 H CA -1.416 54.586 56.048 -0.076 0.000 1.206 311 H CB 2.260 32.005 29.762 -0.028 0.000 1.891 311 H HN 0.387 nan 8.280 nan 0.000 0.573 312 K N 0.618 121.040 120.400 0.037 0.000 2.592 312 K HA 0.257 4.567 4.320 -0.018 0.000 0.259 312 K C -1.694 174.936 176.600 0.049 0.000 0.937 312 K CA -0.244 56.041 56.287 -0.003 0.000 0.874 312 K CB 2.467 34.964 32.500 -0.005 0.000 1.339 312 K HN 0.802 nan 8.250 nan 0.000 0.425 313 T N 1.279 115.912 114.554 0.131 0.000 2.943 313 T HA 0.900 5.239 4.350 -0.018 0.000 0.284 313 T C -0.645 174.150 174.700 0.158 0.000 1.015 313 T CA 0.020 62.278 62.100 0.264 0.000 1.042 313 T CB 1.033 70.027 68.868 0.209 0.000 1.055 313 T HN 0.711 nan 8.240 nan 0.000 0.500 314 G N 0.559 109.459 108.800 0.166 0.000 2.732 314 G HA2 0.711 4.661 3.960 -0.018 0.000 0.296 314 G HA3 0.711 4.661 3.960 -0.018 0.000 0.296 314 G C -1.604 173.387 174.900 0.151 0.000 1.448 314 G CA -0.071 45.118 45.100 0.148 0.000 0.911 314 G HN 0.960 nan 8.290 nan 0.000 0.528 315 A N 0.294 123.196 122.820 0.137 0.000 2.594 315 A HA 1.025 5.334 4.320 -0.018 0.000 0.291 315 A C -0.056 177.619 177.584 0.153 0.000 1.105 315 A CA 0.048 52.177 52.037 0.153 0.000 0.694 315 A CB 1.850 20.907 19.000 0.096 0.000 1.291 315 A HN 2.071 nan 8.150 nan 0.000 0.410 316 T N -2.919 111.759 114.554 0.207 0.000 2.812 316 T HA 0.590 4.929 4.350 -0.018 0.000 0.294 316 T C 1.169 175.983 174.700 0.191 0.000 1.159 316 T CA 0.174 62.388 62.100 0.190 0.000 1.008 316 T CB 1.035 70.076 68.868 0.288 0.000 1.289 316 T HN 1.687 nan 8.240 nan 0.000 0.514 317 G N -0.274 108.618 108.800 0.154 0.000 2.475 317 G HA2 0.132 4.082 3.960 -0.018 0.000 0.220 317 G HA3 0.132 4.082 3.960 -0.018 0.000 0.220 317 G C 1.149 176.133 174.900 0.140 0.000 1.125 317 G CA 0.748 45.920 45.100 0.121 0.000 0.755 317 G HN 1.244 nan 8.290 nan 0.000 0.565 318 G N -1.414 107.520 108.800 0.223 0.000 3.192 318 G HA2 0.455 4.404 3.960 -0.018 0.000 0.239 318 G HA3 0.455 4.404 3.960 -0.018 0.000 0.239 318 G C -0.350 174.499 174.900 -0.085 0.000 1.084 318 G CA -0.444 44.697 45.100 0.068 0.000 0.784 318 G HN 0.183 nan 8.290 nan 0.000 0.540 319 F N 0.007 120.080 119.950 0.204 0.000 2.565 319 F HA 0.664 5.179 4.527 -0.019 0.000 0.313 319 F C 0.359 176.297 175.800 0.230 0.000 1.091 319 F CA -1.265 56.895 58.000 0.267 0.000 0.915 319 F CB 2.455 41.638 39.000 0.305 0.000 1.208 319 F HN -0.016 nan 8.300 nan 0.000 0.453 320 G N 1.216 110.273 108.800 0.429 0.000 2.502 320 G HA2 0.566 4.515 3.960 -0.018 0.000 0.311 320 G HA3 0.566 4.515 3.960 -0.018 0.000 0.311 320 G C -1.199 173.882 174.900 0.302 0.000 1.270 320 G CA -0.440 44.817 45.100 0.263 0.000 0.948 320 G HN 0.554 nan 8.290 nan 0.000 0.487 321 S N 0.276 116.127 115.700 0.252 0.000 2.638 321 S HA 0.802 5.261 4.470 -0.018 0.000 0.302 321 S C -1.668 173.130 174.600 0.329 0.000 1.096 321 S CA -0.517 57.850 58.200 0.279 0.000 0.953 321 S CB 1.825 65.182 63.200 0.261 0.000 1.107 321 S HN 0.612 nan 8.310 nan 0.000 0.503 322 Y N 0.507 120.907 120.300 0.167 0.000 2.424 322 Y HA 0.501 5.040 4.550 -0.018 0.000 0.323 322 Y C -1.821 174.208 175.900 0.215 0.000 1.174 322 Y CA -0.626 57.580 58.100 0.177 0.000 1.060 322 Y CB 0.769 39.336 38.460 0.178 0.000 1.314 322 Y HN 0.440 nan 8.280 nan 0.000 0.439 323 V N 4.378 124.079 119.914 -0.354 0.000 2.709 323 V HA 0.984 5.094 4.120 -0.018 0.000 0.308 323 V C -0.857 174.977 176.094 -0.434 0.000 1.062 323 V CA -0.300 61.907 62.300 -0.155 0.000 0.901 323 V CB 1.637 33.601 31.823 0.235 0.000 1.003 323 V HN 0.978 nan 8.190 nan 0.000 0.425 324 A N 4.768 127.385 122.820 -0.338 0.000 2.488 324 A HA 0.971 5.281 4.320 -0.018 0.000 0.295 324 A C -1.296 175.969 177.584 -0.532 0.000 1.045 324 A CA -0.473 51.176 52.037 -0.647 0.000 0.703 324 A CB 1.524 20.005 19.000 -0.864 0.000 1.271 324 A HN 1.433 nan 8.150 nan 0.000 0.400 325 F N -0.096 119.403 119.950 -0.752 0.000 2.619 325 F HA 0.812 5.328 4.527 -0.018 0.000 0.308 325 F C -1.358 174.083 175.800 -0.598 0.000 1.097 325 F CA -1.249 56.382 58.000 -0.614 0.000 0.953 325 F CB 1.286 39.982 39.000 -0.507 0.000 1.287 325 F HN 0.293 nan 8.300 nan 0.000 0.446 326 I N 4.529 124.888 120.570 -0.351 0.000 2.412 326 I HA 0.286 4.446 4.170 -0.018 0.000 0.279 326 I C -1.593 174.392 176.117 -0.220 0.000 1.063 326 I CA -2.040 59.013 61.300 -0.411 0.000 1.193 326 I CB 1.554 39.137 38.000 -0.695 0.000 1.370 326 I HN 0.445 nan 8.210 nan 0.000 0.479 327 P HA -0.258 nan 4.420 nan 0.000 0.216 327 P C 1.029 178.258 177.300 -0.118 0.000 1.157 327 P CA 1.692 64.746 63.100 -0.076 0.000 0.880 327 P CB 0.067 31.737 31.700 -0.050 0.000 0.791 328 E N -0.487 119.643 120.200 -0.117 0.000 2.516 328 E HA -0.087 4.252 4.350 -0.018 0.000 0.199 328 E C 1.324 177.858 176.600 -0.111 0.000 1.069 328 E CA 0.619 56.966 56.400 -0.088 0.000 0.876 328 E CB -0.335 29.347 29.700 -0.030 0.000 0.843 328 E HN 0.164 nan 8.360 nan 0.000 0.530 329 K N 0.510 120.805 120.400 -0.175 0.000 2.438 329 K HA 0.071 4.380 4.320 -0.018 0.000 0.206 329 K C -0.259 176.210 176.600 -0.218 0.000 1.081 329 K CA 0.019 56.192 56.287 -0.191 0.000 1.053 329 K CB 0.828 33.181 32.500 -0.245 0.000 0.908 329 K HN 0.024 nan 8.250 nan 0.000 0.556 330 E N 0.664 120.747 120.200 -0.194 0.000 2.476 330 E HA -0.230 4.109 4.350 -0.018 0.000 0.251 330 E C -0.514 175.962 176.600 -0.206 0.000 1.130 330 E CA 0.496 56.780 56.400 -0.194 0.000 0.736 330 E CB -1.783 27.801 29.700 -0.193 0.000 1.298 330 E HN 0.103 nan 8.360 nan 0.000 0.400 331 L N -0.272 120.829 121.223 -0.204 0.000 2.346 331 L HA 0.803 5.132 4.340 -0.018 0.000 0.274 331 L C 0.448 177.231 176.870 -0.146 0.000 1.007 331 L CA 0.210 54.947 54.840 -0.171 0.000 0.818 331 L CB 2.028 43.961 42.059 -0.210 0.000 1.284 331 L HN 0.135 nan 8.230 nan 0.000 0.424 332 G N 4.027 112.774 108.800 -0.087 0.000 2.698 332 G HA2 0.626 4.575 3.960 -0.018 0.000 0.293 332 G HA3 0.626 4.575 3.960 -0.018 0.000 0.293 332 G C -2.176 172.714 174.900 -0.017 0.000 1.437 332 G CA -0.391 44.667 45.100 -0.070 0.000 0.852 332 G HN 0.702 nan 8.290 nan 0.000 0.499 333 I N 0.176 120.740 120.570 -0.010 0.000 2.827 333 I HA 0.682 4.842 4.170 -0.018 0.000 0.298 333 I C -1.340 174.837 176.117 0.100 0.000 1.235 333 I CA -1.029 60.312 61.300 0.070 0.000 1.021 333 I CB 2.380 40.440 38.000 0.101 0.000 1.259 333 I HN 0.375 nan 8.210 nan 0.000 0.427 334 V N 7.037 127.048 119.914 0.161 0.000 2.638 334 V HA 0.532 4.641 4.120 -0.018 0.000 0.306 334 V C -0.582 175.644 176.094 0.220 0.000 1.052 334 V CA -0.465 61.948 62.300 0.188 0.000 0.885 334 V CB 1.957 33.899 31.823 0.198 0.000 0.999 334 V HN 0.637 nan 8.190 nan 0.000 0.424 335 M N 6.024 125.767 119.600 0.239 0.000 2.142 335 M HA 0.601 5.071 4.480 -0.018 0.000 0.299 335 M C -1.424 174.978 176.300 0.171 0.000 0.960 335 M CA -0.201 55.242 55.300 0.238 0.000 0.920 335 M CB 1.998 34.792 32.600 0.323 0.000 1.541 335 M HN 0.372 nan 8.290 nan 0.000 0.429 336 L N 3.027 124.246 121.223 -0.008 0.000 2.343 336 L HA 0.899 5.228 4.340 -0.018 0.000 0.278 336 L C -0.424 176.313 176.870 -0.222 0.000 0.996 336 L CA -0.643 54.043 54.840 -0.257 0.000 0.831 336 L CB 1.653 43.192 42.059 -0.867 0.000 1.232 336 L HN 0.796 nan 8.230 nan 0.000 0.413 337 A N 2.352 125.325 122.820 0.255 0.000 2.380 337 A HA 0.641 4.951 4.320 -0.018 0.000 0.315 337 A C -0.268 177.676 177.584 0.599 0.000 1.101 337 A CA -0.715 51.583 52.037 0.436 0.000 0.771 337 A CB 1.154 20.395 19.000 0.401 0.000 1.287 337 A HN 0.744 nan 8.150 nan 0.000 0.436 338 N N 1.431 120.386 118.700 0.424 0.000 2.839 338 N HA 0.240 4.969 4.740 -0.018 0.000 0.314 338 N C -0.827 174.629 175.510 -0.090 0.000 1.449 338 N CA -0.293 52.654 53.050 -0.172 0.000 1.050 338 N CB 0.616 39.009 38.487 -0.157 0.000 1.364 338 N HN 0.338 nan 8.380 nan 0.000 0.512 339 K N 0.851 121.302 120.400 0.084 0.000 2.587 339 K HA 0.163 4.473 4.320 -0.018 0.000 0.256 339 K C -1.622 175.147 176.600 0.281 0.000 0.974 339 K CA -0.350 56.034 56.287 0.160 0.000 0.855 339 K CB 1.110 33.713 32.500 0.172 0.000 1.292 339 K HN 0.250 nan 8.250 nan 0.000 0.444 340 N N 4.595 123.419 118.700 0.207 0.000 2.466 340 N HA 0.066 4.795 4.740 -0.018 0.000 0.263 340 N C -0.682 174.943 175.510 0.192 0.000 1.178 340 N CA 0.049 53.212 53.050 0.189 0.000 0.983 340 N CB -0.275 38.292 38.487 0.134 0.000 1.331 340 N HN 0.390 nan 8.380 nan 0.000 0.500 341 Y N 1.939 122.286 120.300 0.078 0.000 2.480 341 Y HA 0.726 5.264 4.550 -0.019 0.000 0.323 341 Y C -2.347 173.581 175.900 0.046 0.000 1.267 341 Y CA -3.300 54.831 58.100 0.052 0.000 1.336 341 Y CB -0.773 37.713 38.460 0.042 0.000 1.361 341 Y HN 0.270 nan 8.280 nan 0.000 0.518 342 P HA -0.023 nan 4.420 nan 0.000 0.264 342 P C -0.118 177.066 177.300 -0.194 0.000 1.193 342 P CA 0.191 63.248 63.100 -0.071 0.000 0.763 342 P CB 0.886 32.605 31.700 0.031 0.000 0.810 343 N N 3.844 122.443 118.700 -0.168 0.000 2.137 343 N HA -0.124 4.605 4.740 -0.018 0.000 0.190 343 N C -0.921 174.504 175.510 -0.142 0.000 1.017 343 N CA 1.613 54.554 53.050 -0.181 0.000 0.859 343 N CB -1.703 36.724 38.487 -0.101 0.000 1.002 343 N HN 0.466 nan 8.380 nan 0.000 0.428 344 P HA -0.022 nan 4.420 nan 0.000 0.216 344 P C 1.231 178.520 177.300 -0.019 0.000 1.153 344 P CA 1.365 64.440 63.100 -0.042 0.000 0.848 344 P CB -0.063 31.624 31.700 -0.022 0.000 0.787 345 A N 0.202 123.035 122.820 0.023 0.000 1.940 345 A HA -0.247 4.063 4.320 -0.018 0.000 0.219 345 A C 2.178 179.845 177.584 0.137 0.000 1.176 345 A CA 1.607 53.710 52.037 0.110 0.000 0.631 345 A CB -0.995 18.140 19.000 0.224 0.000 0.814 345 A HN 0.130 nan 8.150 nan 0.000 0.446 346 R N -0.681 119.838 120.500 0.032 0.000 2.062 346 R HA -0.055 4.275 4.340 -0.018 0.000 0.231 346 R C 1.960 178.184 176.300 -0.128 0.000 1.136 346 R CA 1.440 57.529 56.100 -0.019 0.000 0.948 346 R CB -0.845 29.276 30.300 -0.298 0.000 0.845 346 R HN 0.348 nan 8.270 nan 0.000 0.430 347 V N 1.968 121.720 119.914 -0.270 0.000 2.469 347 V HA -0.235 3.874 4.120 -0.018 0.000 0.251 347 V C 1.849 178.047 176.094 0.174 0.000 1.064 347 V CA 2.073 64.324 62.300 -0.081 0.000 1.066 347 V CB -0.553 31.257 31.823 -0.020 0.000 0.667 347 V HN 0.277 nan 8.190 nan 0.000 0.461 348 D N -0.003 120.468 120.400 0.119 0.000 2.183 348 D HA -0.051 4.579 4.640 -0.018 0.000 0.203 348 D C 2.134 178.597 176.300 0.271 0.000 0.969 348 D CA 1.272 55.383 54.000 0.186 0.000 0.842 348 D CB -0.020 40.844 40.800 0.107 0.000 0.957 348 D HN 0.371 nan 8.370 nan 0.000 0.484 349 A N 0.564 123.513 122.820 0.214 0.000 1.898 349 A HA 0.074 4.384 4.320 -0.018 0.000 0.216 349 A C 2.354 180.097 177.584 0.266 0.000 1.181 349 A CA 2.014 54.167 52.037 0.194 0.000 0.620 349 A CB -0.971 18.118 19.000 0.149 0.000 0.819 349 A HN 0.262 nan 8.150 nan 0.000 0.442 350 A N -0.673 122.376 122.820 0.382 0.000 1.865 350 A HA -0.222 4.087 4.320 -0.018 0.000 0.217 350 A C 2.145 180.074 177.584 0.575 0.000 1.191 350 A CA 1.628 53.978 52.037 0.521 0.000 0.623 350 A CB -1.101 18.401 19.000 0.838 0.000 0.826 350 A HN 0.907 nan 8.150 nan 0.000 0.444 351 W N 0.554 122.139 121.300 0.474 0.000 2.333 351 W HA -0.251 4.398 4.660 -0.018 0.000 0.316 351 W C 1.939 178.595 176.519 0.229 0.000 1.215 351 W CA 2.432 59.963 57.345 0.310 0.000 1.278 351 W CB -0.678 28.805 29.460 0.039 0.000 1.154 351 W HN 0.435 nan 8.180 nan 0.000 0.486 352 Q N 0.725 120.635 119.800 0.183 0.000 2.112 352 Q HA -0.208 4.122 4.340 -0.018 0.000 0.206 352 Q C 2.168 178.145 176.000 -0.039 0.000 0.987 352 Q CA 2.831 58.676 55.803 0.071 0.000 0.858 352 Q CB -0.797 28.048 28.738 0.178 0.000 0.905 352 Q HN 0.521 nan 8.270 nan 0.000 0.420 353 I N -1.051 119.538 120.570 0.032 0.000 2.235 353 I HA -0.209 3.950 4.170 -0.018 0.000 0.241 353 I C 1.963 178.075 176.117 -0.008 0.000 1.085 353 I CA 0.658 61.966 61.300 0.013 0.000 1.378 353 I CB -0.250 37.777 38.000 0.046 0.000 1.076 353 I HN 0.148 nan 8.210 nan 0.000 0.415 354 L N 0.590 121.833 121.223 0.033 0.000 2.083 354 L HA -0.222 4.107 4.340 -0.018 0.000 0.209 354 L C 2.403 179.231 176.870 -0.069 0.000 1.083 354 L CA 1.460 56.308 54.840 0.014 0.000 0.752 354 L CB -0.869 41.244 42.059 0.089 0.000 0.899 354 L HN 0.452 nan 8.230 nan 0.000 0.433 355 N N 0.700 119.236 118.700 -0.273 0.000 2.223 355 N HA -0.157 4.573 4.740 -0.018 0.000 0.185 355 N C 1.696 177.112 175.510 -0.157 0.000 1.016 355 N CA 1.140 53.980 53.050 -0.349 0.000 0.863 355 N CB 0.187 38.030 38.487 -1.073 0.000 0.983 355 N HN 0.296 nan 8.380 nan 0.000 0.429 356 A N 0.531 123.272 122.820 -0.132 0.000 2.209 356 A HA 0.066 4.376 4.320 -0.018 0.000 0.212 356 A C 1.701 179.288 177.584 0.004 0.000 1.158 356 A CA 0.387 52.396 52.037 -0.048 0.000 0.742 356 A CB -0.103 18.873 19.000 -0.040 0.000 0.790 356 A HN 0.340 nan 8.150 nan 0.000 0.472 357 L N -1.450 119.790 121.223 0.028 0.000 2.728 357 L HA 0.411 4.740 4.340 -0.018 0.000 0.238 357 L C 0.867 177.805 176.870 0.114 0.000 1.143 357 L CA 0.479 55.385 54.840 0.109 0.000 0.937 357 L CB -0.449 41.711 42.059 0.169 0.000 1.225 357 L HN 0.659 nan 8.230 nan 0.000 0.507 358 Q N 0.000 119.848 119.800 0.080 0.000 2.315 358 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 358 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 358 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481