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 2i72_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.442 177.584 -0.237 0.000 1.274 4 A CA 0.000 51.907 52.037 -0.218 0.000 0.836 4 A CB 0.000 18.849 19.000 -0.252 0.000 0.831 5 P HA 0.184 nan 4.420 nan 0.000 0.264 5 P C 0.811 177.988 177.300 -0.205 0.000 1.183 5 P CA 0.244 63.188 63.100 -0.260 0.000 0.763 5 P CB 0.712 32.202 31.700 -0.350 0.000 0.807 6 Q N 3.093 122.819 119.800 -0.122 0.000 2.181 6 Q HA -0.297 4.043 4.340 0.000 0.000 0.205 6 Q C 1.409 177.354 176.000 -0.091 0.000 0.980 6 Q CA 2.013 57.769 55.803 -0.078 0.000 0.862 6 Q CB -0.563 28.147 28.738 -0.047 0.000 0.905 6 Q HN 0.383 nan 8.270 nan 0.000 0.429 7 Q N 0.569 120.287 119.800 -0.136 0.000 2.096 7 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 7 Q C 2.049 177.950 176.000 -0.166 0.000 0.982 7 Q CA 2.108 57.823 55.803 -0.146 0.000 0.850 7 Q CB -0.345 28.277 28.738 -0.194 0.000 0.901 7 Q HN 0.544 nan 8.270 nan 0.000 0.422 8 I N 0.323 120.752 120.570 -0.234 0.000 2.233 8 I HA -0.216 3.954 4.170 0.000 0.000 0.243 8 I C 1.723 177.784 176.117 -0.093 0.000 1.093 8 I CA 0.754 61.935 61.300 -0.198 0.000 1.380 8 I CB -0.407 37.428 38.000 -0.274 0.000 1.067 8 I HN 0.228 nan 8.210 nan 0.000 0.413 9 N N 0.983 119.680 118.700 -0.006 0.000 2.104 9 N HA -0.243 4.497 4.740 0.000 0.000 0.190 9 N C 1.514 177.038 175.510 0.024 0.000 1.024 9 N CA 1.881 54.977 53.050 0.078 0.000 0.853 9 N CB -0.500 38.041 38.487 0.091 0.000 1.008 9 N HN 0.412 nan 8.380 nan 0.000 0.424 10 D N 0.539 120.940 120.400 0.002 0.000 2.078 10 D HA -0.104 4.536 4.640 0.000 0.000 0.193 10 D C 1.915 178.218 176.300 0.006 0.000 0.990 10 D CA 0.658 54.671 54.000 0.022 0.000 0.827 10 D CB -0.210 40.587 40.800 -0.005 0.000 0.975 10 D HN 0.108 nan 8.370 nan 0.000 0.451 11 I N -0.241 120.302 120.570 -0.044 0.000 2.315 11 I HA -0.141 4.029 4.170 0.000 0.000 0.248 11 I C 2.087 178.166 176.117 -0.063 0.000 1.117 11 I CA 0.773 62.041 61.300 -0.052 0.000 1.404 11 I CB -0.121 37.841 38.000 -0.064 0.000 1.071 11 I HN -0.003 nan 8.210 nan 0.000 0.419 12 V N 0.159 119.995 119.914 -0.130 0.000 2.307 12 V HA -0.319 3.801 4.120 0.000 0.000 0.245 12 V C 2.541 178.644 176.094 0.016 0.000 1.045 12 V CA 2.302 64.490 62.300 -0.187 0.000 1.024 12 V CB -1.048 30.366 31.823 -0.682 0.000 0.651 12 V HN 0.553 nan 8.190 nan 0.000 0.449 13 H N 0.571 119.622 119.070 -0.031 0.000 2.389 13 H HA -0.086 4.470 4.556 0.000 0.000 0.299 13 H C 2.379 177.740 175.328 0.055 0.000 1.081 13 H CA 1.868 57.974 56.048 0.096 0.000 1.345 13 H CB -0.096 29.718 29.762 0.086 0.000 1.393 13 H HN 0.231 nan 8.280 nan 0.000 0.520 14 R N -1.163 119.302 120.500 -0.058 0.000 2.189 14 R HA -0.015 4.325 4.340 0.000 0.000 0.218 14 R C 1.667 177.912 176.300 -0.091 0.000 1.074 14 R CA 1.674 57.702 56.100 -0.119 0.000 0.991 14 R CB 0.273 30.536 30.300 -0.061 0.000 0.883 14 R HN 0.340 nan 8.270 nan 0.000 0.457 15 T N -0.552 113.966 114.554 -0.061 0.000 3.087 15 T HA 0.175 4.525 4.350 0.000 0.000 0.237 15 T C 1.674 176.318 174.700 -0.093 0.000 0.990 15 T CA 0.364 62.433 62.100 -0.052 0.000 1.160 15 T CB 0.168 69.025 68.868 -0.019 0.000 0.923 15 T HN 0.009 nan 8.240 nan 0.000 0.442 16 I N 1.377 121.875 120.570 -0.120 0.000 2.480 16 I HA -0.081 4.089 4.170 0.000 0.000 0.251 16 I C 2.580 178.436 176.117 -0.436 0.000 1.124 16 I CA 0.949 62.075 61.300 -0.290 0.000 1.444 16 I CB -0.255 37.518 38.000 -0.379 0.000 1.098 16 I HN 0.227 nan 8.210 nan 0.000 0.428 17 T N 1.862 116.265 114.554 -0.252 0.000 2.652 17 T HA -0.091 4.259 4.350 0.000 0.000 0.267 17 T C -0.516 174.066 174.700 -0.197 0.000 1.039 17 T CA 1.560 63.549 62.100 -0.186 0.000 1.153 17 T CB -1.414 67.584 68.868 0.218 0.000 0.863 17 T HN 0.265 nan 8.240 nan 0.000 0.428 18 P HA -0.019 nan 4.420 nan 0.000 0.217 18 P C 1.779 178.990 177.300 -0.149 0.000 1.150 18 P CA 0.711 63.731 63.100 -0.132 0.000 0.832 18 P CB -0.237 31.399 31.700 -0.107 0.000 0.787 19 L N -0.162 120.953 121.223 -0.180 0.000 2.013 19 L HA -0.179 4.161 4.340 0.000 0.000 0.212 19 L C 2.498 179.202 176.870 -0.277 0.000 1.073 19 L CA 1.835 56.554 54.840 -0.202 0.000 0.753 19 L CB -1.258 40.682 42.059 -0.198 0.000 0.890 19 L HN -0.203 nan 8.230 nan 0.000 0.432 20 I N -0.649 119.713 120.570 -0.346 0.000 2.208 20 I HA -0.276 3.894 4.170 0.000 0.000 0.245 20 I C 2.459 178.456 176.117 -0.201 0.000 1.097 20 I CA 1.077 62.181 61.300 -0.325 0.000 1.363 20 I CB -0.411 37.354 38.000 -0.391 0.000 1.051 20 I HN 0.303 nan 8.210 nan 0.000 0.413 21 E N 0.641 120.747 120.200 -0.157 0.000 2.031 21 E HA -0.240 4.110 4.350 0.000 0.000 0.193 21 E C 2.199 178.746 176.600 -0.087 0.000 0.994 21 E CA 1.379 57.722 56.400 -0.096 0.000 0.800 21 E CB -0.395 29.262 29.700 -0.072 0.000 0.752 21 E HN 0.495 nan 8.360 nan 0.000 0.447 22 Q N -0.211 119.533 119.800 -0.093 0.000 2.096 22 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 22 Q C 1.870 177.830 176.000 -0.065 0.000 0.982 22 Q CA 1.345 57.107 55.803 -0.069 0.000 0.850 22 Q CB 0.053 28.753 28.738 -0.062 0.000 0.901 22 Q HN 0.180 nan 8.270 nan 0.000 0.422 23 Q N -0.117 119.617 119.800 -0.109 0.000 2.356 23 Q HA 0.081 4.421 4.340 0.000 0.000 0.205 23 Q C -0.253 175.696 176.000 -0.085 0.000 0.901 23 Q CA 0.218 55.961 55.803 -0.100 0.000 0.938 23 Q CB 0.701 29.304 28.738 -0.226 0.000 1.081 23 Q HN 0.268 nan 8.270 nan 0.000 0.517 24 K N 0.710 121.056 120.400 -0.091 0.000 3.096 24 K HA -0.175 4.145 4.320 0.000 0.000 0.266 24 K C -0.585 175.974 176.600 -0.069 0.000 1.043 24 K CA 0.160 56.407 56.287 -0.067 0.000 0.758 24 K CB -1.936 30.542 32.500 -0.037 0.000 1.260 24 K HN 0.236 nan 8.250 nan 0.000 0.481 25 I N 1.057 121.558 120.570 -0.116 0.000 2.517 25 I HA -0.017 4.153 4.170 0.000 0.000 0.285 25 I C -0.899 175.202 176.117 -0.026 0.000 1.106 25 I CA -1.777 59.472 61.300 -0.085 0.000 1.402 25 I CB 0.615 38.498 38.000 -0.194 0.000 1.399 25 I HN 0.029 nan 8.210 nan 0.000 0.535 26 P HA -0.025 nan 4.420 nan 0.000 0.217 26 P C 0.386 177.756 177.300 0.117 0.000 1.150 26 P CA 0.575 63.685 63.100 0.016 0.000 0.832 26 P CB 0.283 31.925 31.700 -0.096 0.000 0.787 27 G N -1.419 107.506 108.800 0.209 0.000 2.742 27 G HA2 0.646 4.606 3.960 0.000 0.000 0.296 27 G HA3 0.646 4.606 3.960 0.000 0.000 0.296 27 G C -2.001 173.147 174.900 0.413 0.000 1.436 27 G CA -0.370 44.926 45.100 0.326 0.000 0.928 27 G HN 0.034 nan 8.290 nan 0.000 0.520 28 M N 1.335 121.212 119.600 0.461 0.000 2.365 28 M HA 0.716 5.196 4.480 0.000 0.000 0.287 28 M C -1.235 175.382 176.300 0.529 0.000 1.154 28 M CA -0.475 55.056 55.300 0.386 0.000 0.941 28 M CB 2.203 34.899 32.600 0.161 0.000 1.704 28 M HN 1.048 nan 8.290 nan 0.000 0.479 29 A N 3.554 126.537 122.820 0.272 0.000 2.365 29 A HA 0.913 5.233 4.320 0.000 0.000 0.318 29 A C -1.650 176.132 177.584 0.331 0.000 1.091 29 A CA -0.630 51.614 52.037 0.345 0.000 0.763 29 A CB 1.734 20.900 19.000 0.278 0.000 1.248 29 A HN 0.635 nan 8.150 nan 0.000 0.442 30 V N 0.755 120.974 119.914 0.509 0.000 2.760 30 V HA 0.762 4.882 4.120 0.000 0.000 0.309 30 V C 0.026 176.432 176.094 0.520 0.000 1.077 30 V CA -0.273 62.324 62.300 0.494 0.000 0.910 30 V CB 1.831 34.005 31.823 0.585 0.000 1.008 30 V HN 1.407 nan 8.190 nan 0.000 0.424 31 A N 3.892 126.943 122.820 0.386 0.000 2.343 31 A HA 0.871 5.191 4.320 0.000 0.000 0.316 31 A C -0.992 176.731 177.584 0.233 0.000 1.104 31 A CA -0.564 51.628 52.037 0.259 0.000 0.768 31 A CB 1.678 20.784 19.000 0.177 0.000 1.213 31 A HN 0.684 nan 8.150 nan 0.000 0.456 32 V N 3.815 123.885 119.914 0.260 0.000 2.370 32 V HA 0.294 4.414 4.120 0.000 0.000 0.283 32 V C -0.627 175.582 176.094 0.193 0.000 1.023 32 V CA -0.279 62.170 62.300 0.247 0.000 0.857 32 V CB 1.047 33.059 31.823 0.316 0.000 0.985 32 V HN 0.713 nan 8.190 nan 0.000 0.443 33 I N 5.880 126.521 120.570 0.118 0.000 2.342 33 I HA 0.346 4.516 4.170 0.000 0.000 0.291 33 I C -0.513 175.719 176.117 0.191 0.000 1.010 33 I CA -0.156 61.190 61.300 0.076 0.000 1.308 33 I CB 0.482 38.461 38.000 -0.035 0.000 1.400 33 I HN 0.609 nan 8.210 nan 0.000 0.488 34 Y N 5.251 125.615 120.300 0.107 0.000 2.354 34 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 34 Y C 0.137 176.090 175.900 0.089 0.000 1.011 34 Y CA -0.687 57.480 58.100 0.112 0.000 1.099 34 Y CB 1.120 39.687 38.460 0.179 0.000 1.179 34 Y HN 0.696 nan 8.280 nan 0.000 0.442 35 Q N 4.376 123.900 119.800 -0.461 0.000 2.461 35 Q HA -0.283 4.057 4.340 0.000 0.000 0.273 35 Q C 1.072 176.979 176.000 -0.154 0.000 1.163 35 Q CA 1.287 56.885 55.803 -0.342 0.000 0.929 35 Q CB -1.648 26.854 28.738 -0.392 0.000 1.334 35 Q HN 1.401 nan 8.270 nan 0.000 0.499 36 G N -0.375 108.353 108.800 -0.121 0.000 2.176 36 G HA2 -0.349 3.611 3.960 0.000 0.000 0.253 36 G HA3 -0.349 3.611 3.960 0.000 0.000 0.253 36 G C 0.012 174.851 174.900 -0.101 0.000 0.979 36 G CA 0.534 45.568 45.100 -0.110 0.000 0.641 36 G HN 0.308 nan 8.290 nan 0.000 0.530 37 K N 1.795 122.148 120.400 -0.079 0.000 2.206 37 K HA 0.662 4.982 4.320 0.000 0.000 0.264 37 K C -2.478 173.901 176.600 -0.370 0.000 0.967 37 K CA -2.473 53.699 56.287 -0.193 0.000 0.844 37 K CB 2.227 34.627 32.500 -0.166 0.000 1.099 37 K HN 0.062 nan 8.250 nan 0.000 0.441 38 P HA 0.185 nan 4.420 nan 0.000 0.285 38 P C -1.369 175.298 177.300 -1.055 0.000 1.259 38 P CA -0.230 62.508 63.100 -0.604 0.000 0.794 38 P CB 0.500 31.912 31.700 -0.480 0.000 0.940 39 Y N 1.460 121.454 120.300 -0.510 0.000 2.425 39 Y HA 0.469 5.019 4.550 0.000 0.000 0.344 39 Y C -0.084 175.423 175.900 -0.655 0.000 0.969 39 Y CA -0.492 57.306 58.100 -0.503 0.000 1.052 39 Y CB 1.865 40.215 38.460 -0.184 0.000 1.215 39 Y HN 0.297 nan 8.280 nan 0.000 0.451 40 Y N 2.363 122.452 120.300 -0.351 0.000 2.429 40 Y HA 0.720 5.271 4.550 0.000 0.000 0.342 40 Y C -1.089 174.363 175.900 -0.747 0.000 1.004 40 Y CA -1.322 56.589 58.100 -0.314 0.000 1.075 40 Y CB 1.703 40.080 38.460 -0.139 0.000 1.214 40 Y HN 0.394 nan 8.280 nan 0.000 0.455 41 F N 0.340 120.383 119.950 0.156 0.000 2.581 41 F HA 0.629 5.156 4.527 0.000 0.000 0.311 41 F C -0.369 175.307 175.800 -0.206 0.000 1.113 41 F CA -0.924 56.976 58.000 -0.166 0.000 0.935 41 F CB 2.483 41.368 39.000 -0.192 0.000 1.232 41 F HN 0.396 nan 8.300 nan 0.000 0.445 42 T N -1.401 112.962 114.554 -0.319 0.000 2.906 42 T HA 0.670 5.020 4.350 0.000 0.000 0.295 42 T C -1.550 173.000 174.700 -0.251 0.000 1.061 42 T CA -0.757 61.306 62.100 -0.061 0.000 1.000 42 T CB 1.937 70.843 68.868 0.063 0.000 1.103 42 T HN 0.608 nan 8.240 nan 0.000 0.486 43 W N 0.400 121.788 121.300 0.146 0.000 3.127 43 W HA 0.492 5.152 4.660 -0.000 0.000 0.330 43 W C 0.833 177.376 176.519 0.040 0.000 1.187 43 W CA -0.210 57.181 57.345 0.077 0.000 1.198 43 W CB 1.764 31.268 29.460 0.073 0.000 1.408 43 W HN 1.389 nan 8.180 nan 0.000 0.529 44 G N 1.567 110.445 108.800 0.131 0.000 2.564 44 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 44 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 44 G C -1.605 173.235 174.900 -0.099 0.000 1.242 44 G CA 0.105 45.130 45.100 -0.126 0.000 0.951 44 G HN 0.455 nan 8.290 nan 0.000 0.564 45 Y N 0.114 120.513 120.300 0.166 0.000 2.429 45 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 45 Y C 1.348 177.369 175.900 0.202 0.000 1.004 45 Y CA -0.113 58.078 58.100 0.151 0.000 1.075 45 Y CB 1.750 40.266 38.460 0.094 0.000 1.214 45 Y HN 0.838 nan 8.280 nan 0.000 0.455 46 A N 0.783 123.823 122.820 0.366 0.000 1.970 46 A HA -0.000 4.320 4.320 0.000 0.000 0.216 46 A C 0.179 177.979 177.584 0.360 0.000 1.170 46 A CA 1.386 53.582 52.037 0.265 0.000 0.645 46 A CB 0.010 19.089 19.000 0.131 0.000 0.816 46 A HN 0.629 nan 8.150 nan 0.000 0.447 47 D N -1.156 119.448 120.400 0.341 0.000 2.602 47 D HA 0.417 5.057 4.640 0.000 0.000 0.245 47 D C 0.530 176.887 176.300 0.095 0.000 1.325 47 D CA -0.422 53.789 54.000 0.352 0.000 0.952 47 D CB 0.937 41.927 40.800 0.317 0.000 1.317 47 D HN 0.122 nan 8.370 nan 0.000 0.577 48 I N 2.307 122.926 120.570 0.082 0.000 2.233 48 I HA -0.149 4.021 4.170 0.000 0.000 0.243 48 I C 2.536 178.500 176.117 -0.255 0.000 1.093 48 I CA 1.021 62.210 61.300 -0.185 0.000 1.380 48 I CB -0.122 37.744 38.000 -0.224 0.000 1.067 48 I HN 0.445 nan 8.210 nan 0.000 0.413 49 A N 1.245 123.990 122.820 -0.125 0.000 1.859 49 A HA -0.300 4.020 4.320 0.000 0.000 0.217 49 A C 2.450 179.951 177.584 -0.138 0.000 1.198 49 A CA 2.863 54.825 52.037 -0.124 0.000 0.629 49 A CB -1.083 17.854 19.000 -0.105 0.000 0.830 49 A HN 0.394 nan 8.150 nan 0.000 0.446 50 K N -0.676 119.660 120.400 -0.106 0.000 2.551 50 K HA 0.214 4.534 4.320 0.000 0.000 0.192 50 K C 0.797 177.298 176.600 -0.165 0.000 1.027 50 K CA 1.036 57.270 56.287 -0.090 0.000 1.059 50 K CB -0.725 31.770 32.500 -0.010 0.000 0.831 50 K HN 0.521 nan 8.250 nan 0.000 0.508 51 K N 0.301 120.470 120.400 -0.384 0.000 3.071 51 K HA -0.207 4.113 4.320 0.000 0.000 0.262 51 K C 0.014 176.460 176.600 -0.258 0.000 0.977 51 K CA 0.971 56.827 56.287 -0.719 0.000 0.721 51 K CB -2.051 30.202 32.500 -0.410 0.000 1.293 51 K HN 0.816 nan 8.250 nan 0.000 0.475 52 Q N 0.793 120.540 119.800 -0.089 0.000 2.294 52 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 52 Q C -2.201 173.978 176.000 0.297 0.000 0.955 52 Q CA -2.261 53.609 55.803 0.111 0.000 0.936 52 Q CB 0.989 29.786 28.738 0.099 0.000 1.188 52 Q HN 0.006 nan 8.270 nan 0.000 0.420 53 P HA 0.035 nan 4.420 nan 0.000 0.276 53 P C -0.656 176.780 177.300 0.226 0.000 1.244 53 P CA -0.348 62.940 63.100 0.312 0.000 0.801 53 P CB 0.856 32.675 31.700 0.198 0.000 1.006 54 V N 1.886 121.940 119.914 0.234 0.000 2.585 54 V HA 0.193 4.313 4.120 0.000 0.000 0.296 54 V C 1.269 177.469 176.094 0.177 0.000 1.035 54 V CA 0.770 63.218 62.300 0.247 0.000 1.084 54 V CB 0.039 32.095 31.823 0.389 0.000 0.953 54 V HN 0.870 nan 8.190 nan 0.000 0.483 55 T N 1.930 116.569 114.554 0.141 0.000 2.773 55 T HA 0.394 4.744 4.350 0.000 0.000 0.278 55 T C 0.488 175.230 174.700 0.070 0.000 1.011 55 T CA -0.739 61.406 62.100 0.075 0.000 1.014 55 T CB 1.504 70.386 68.868 0.024 0.000 1.293 55 T HN 0.343 nan 8.240 nan 0.000 0.554 56 Q N -0.174 119.607 119.800 -0.032 0.000 2.437 56 Q HA 0.067 4.407 4.340 0.000 0.000 0.210 56 Q C 1.845 177.783 176.000 -0.104 0.000 0.972 56 Q CA 1.076 56.809 55.803 -0.116 0.000 0.903 56 Q CB -0.085 28.479 28.738 -0.290 0.000 0.967 56 Q HN 0.465 nan 8.270 nan 0.000 0.486 57 Q N -0.595 119.154 119.800 -0.086 0.000 2.282 57 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 57 Q C -0.125 175.839 176.000 -0.060 0.000 0.878 57 Q CA 0.245 55.964 55.803 -0.141 0.000 0.944 57 Q CB 0.812 29.450 28.738 -0.167 0.000 1.100 57 Q HN 0.243 nan 8.270 nan 0.000 0.509 58 T N 2.117 116.678 114.554 0.013 0.000 2.817 58 T HA 0.179 4.529 4.350 0.000 0.000 0.295 58 T C 0.405 175.100 174.700 -0.009 0.000 0.958 58 T CA 0.140 62.227 62.100 -0.022 0.000 1.157 58 T CB 0.364 69.204 68.868 -0.046 0.000 0.898 58 T HN 0.091 nan 8.240 nan 0.000 0.536 59 L N 4.446 125.626 121.223 -0.070 0.000 2.281 59 L HA 0.444 4.784 4.340 0.000 0.000 0.285 59 L C -0.392 176.410 176.870 -0.113 0.000 1.074 59 L CA -0.452 54.362 54.840 -0.044 0.000 0.817 59 L CB 0.236 42.219 42.059 -0.127 0.000 1.168 59 L HN 0.547 nan 8.230 nan 0.000 0.434 60 F N 1.035 121.008 119.950 0.039 0.000 2.492 60 F HA 0.335 4.862 4.527 0.000 0.000 0.327 60 F C 0.561 176.132 175.800 -0.382 0.000 1.079 60 F CA -0.841 57.143 58.000 -0.025 0.000 0.967 60 F CB 1.331 40.452 39.000 0.201 0.000 1.169 60 F HN 0.397 nan 8.300 nan 0.000 0.472 61 E N 3.020 122.693 120.200 -0.879 0.000 2.290 61 E HA 0.125 4.475 4.350 0.000 0.000 0.277 61 E C 0.515 177.021 176.600 -0.158 0.000 1.035 61 E CA -0.041 56.012 56.400 -0.577 0.000 0.873 61 E CB 0.818 30.089 29.700 -0.716 0.000 1.029 61 E HN 0.632 nan 8.360 nan 0.000 0.419 62 L N 2.902 124.112 121.223 -0.021 0.000 2.395 62 L HA 0.031 4.371 4.340 0.000 0.000 0.218 62 L C 1.493 178.457 176.870 0.156 0.000 1.130 62 L CA 0.543 55.445 54.840 0.102 0.000 0.826 62 L CB -0.883 41.238 42.059 0.104 0.000 0.941 62 L HN 0.917 nan 8.230 nan 0.000 0.451 63 G N 0.490 109.384 108.800 0.157 0.000 2.634 63 G HA2 -0.395 3.565 3.960 0.000 0.000 0.309 63 G HA3 -0.395 3.565 3.960 0.000 0.000 0.309 63 G C 0.825 175.872 174.900 0.244 0.000 1.265 63 G CA 0.447 45.679 45.100 0.221 0.000 0.998 63 G HN 0.232 nan 8.290 nan 0.000 0.551 64 S N -0.025 115.821 115.700 0.242 0.000 2.603 64 S HA 0.101 4.571 4.470 0.000 0.000 0.229 64 S C 2.292 177.021 174.600 0.215 0.000 0.972 64 S CA 1.061 59.417 58.200 0.261 0.000 0.935 64 S CB 0.016 63.409 63.200 0.322 0.000 0.769 64 S HN 0.689 nan 8.310 nan 0.000 0.536 65 V N 1.758 121.788 119.914 0.194 0.000 2.867 65 V HA -0.142 3.978 4.120 0.000 0.000 0.260 65 V C 2.103 178.315 176.094 0.196 0.000 1.099 65 V CA 1.460 63.856 62.300 0.159 0.000 1.122 65 V CB -0.808 31.136 31.823 0.201 0.000 0.708 65 V HN 0.470 nan 8.190 nan 0.000 0.490 66 S N -0.114 115.729 115.700 0.237 0.000 2.419 66 S HA -0.235 4.235 4.470 0.000 0.000 0.235 66 S C 1.886 176.642 174.600 0.259 0.000 1.019 66 S CA 1.304 59.674 58.200 0.283 0.000 0.982 66 S CB -0.270 63.035 63.200 0.173 0.000 0.789 66 S HN 0.658 nan 8.310 nan 0.000 0.490 67 K N 0.976 121.484 120.400 0.180 0.000 2.209 67 K HA -0.084 4.236 4.320 0.000 0.000 0.204 67 K C 2.471 179.097 176.600 0.045 0.000 1.048 67 K CA 1.557 57.932 56.287 0.147 0.000 0.940 67 K CB -0.465 32.149 32.500 0.191 0.000 0.729 67 K HN 0.614 nan 8.250 nan 0.000 0.451 68 T N -1.299 113.177 114.554 -0.131 0.000 2.904 68 T HA -0.077 4.273 4.350 0.000 0.000 0.267 68 T C 1.738 176.413 174.700 -0.041 0.000 1.059 68 T CA 0.713 62.555 62.100 -0.430 0.000 1.137 68 T CB -0.321 67.829 68.868 -1.197 0.000 0.879 68 T HN 0.040 nan 8.240 nan 0.000 0.467 69 F N 2.090 122.067 119.950 0.045 0.000 2.163 69 F HA 0.059 4.586 4.527 0.000 0.000 0.297 69 F C 3.001 178.851 175.800 0.083 0.000 1.094 69 F CA 1.310 59.296 58.000 -0.023 0.000 1.290 69 F CB -0.921 37.961 39.000 -0.197 0.000 1.017 69 F HN 0.135 nan 8.300 nan 0.000 0.483 70 T N -0.590 114.156 114.554 0.321 0.000 2.746 70 T HA -0.134 4.217 4.350 0.000 0.000 0.267 70 T C 2.362 177.253 174.700 0.318 0.000 1.039 70 T CA 1.421 63.728 62.100 0.345 0.000 1.142 70 T CB -1.026 68.047 68.868 0.342 0.000 0.866 70 T HN 0.436 nan 8.240 nan 0.000 0.444 71 G N 0.947 109.898 108.800 0.252 0.000 2.418 71 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 71 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 71 G C 1.698 176.758 174.900 0.267 0.000 1.158 71 G CA 0.782 46.026 45.100 0.240 0.000 0.771 71 G HN 0.433 nan 8.290 nan 0.000 0.545 72 V N 0.535 120.617 119.914 0.280 0.000 2.427 72 V HA -0.096 4.024 4.120 0.000 0.000 0.248 72 V C 2.670 178.887 176.094 0.206 0.000 1.051 72 V CA 1.482 63.958 62.300 0.293 0.000 1.048 72 V CB -0.309 31.792 31.823 0.464 0.000 0.666 72 V HN 0.339 nan 8.190 nan 0.000 0.456 73 L N 1.322 122.638 121.223 0.156 0.000 2.017 73 L HA -0.039 4.302 4.340 0.000 0.000 0.208 73 L C 2.381 179.267 176.870 0.027 0.000 1.073 73 L CA 2.460 57.313 54.840 0.022 0.000 0.745 73 L CB -1.316 40.672 42.059 -0.118 0.000 0.894 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 G N -1.149 107.720 108.800 0.115 0.000 2.440 74 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 74 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 74 G C 1.521 176.529 174.900 0.181 0.000 1.154 74 G CA 0.639 45.826 45.100 0.145 0.000 0.767 74 G HN 0.599 nan 8.290 nan 0.000 0.552 75 G N 0.485 109.404 108.800 0.199 0.000 2.422 75 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 75 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 75 G C 1.430 176.389 174.900 0.098 0.000 1.146 75 G CA 1.313 46.507 45.100 0.156 0.000 0.769 75 G HN 0.516 nan 8.290 nan 0.000 0.547 76 D N 0.584 121.031 120.400 0.077 0.000 2.144 76 D HA 0.021 4.661 4.640 0.000 0.000 0.199 76 D C 2.608 178.912 176.300 0.006 0.000 0.984 76 D CA 1.388 55.410 54.000 0.036 0.000 0.834 76 D CB -0.226 40.586 40.800 0.020 0.000 0.955 76 D HN 0.242 nan 8.370 nan 0.000 0.465 77 A N -0.254 122.558 122.820 -0.013 0.000 2.014 77 A HA -0.018 4.302 4.320 0.000 0.000 0.218 77 A C 2.228 179.805 177.584 -0.013 0.000 1.163 77 A CA 0.731 52.743 52.037 -0.042 0.000 0.652 77 A CB -0.593 18.343 19.000 -0.107 0.000 0.808 77 A HN 0.379 nan 8.150 nan 0.000 0.449 78 I N -0.299 120.285 120.570 0.024 0.000 2.233 78 I HA -0.206 3.964 4.170 0.000 0.000 0.243 78 I C 2.901 179.042 176.117 0.039 0.000 1.093 78 I CA 1.042 62.369 61.300 0.045 0.000 1.380 78 I CB -0.363 37.686 38.000 0.081 0.000 1.067 78 I HN 0.297 nan 8.210 nan 0.000 0.413 79 A N 0.785 123.628 122.820 0.038 0.000 2.019 79 A HA -0.166 4.154 4.320 0.000 0.000 0.219 79 A C 2.294 179.888 177.584 0.017 0.000 1.164 79 A CA 1.364 53.418 52.037 0.029 0.000 0.644 79 A CB -0.582 18.436 19.000 0.029 0.000 0.805 79 A HN 0.349 nan 8.150 nan 0.000 0.449 80 R N -1.415 119.091 120.500 0.009 0.000 2.307 80 R HA 0.143 4.483 4.340 0.000 0.000 0.199 80 R C 1.356 177.661 176.300 0.007 0.000 1.000 80 R CA 0.513 56.613 56.100 0.001 0.000 1.023 80 R CB -0.195 30.098 30.300 -0.012 0.000 0.908 80 R HN 0.671 nan 8.270 nan 0.000 0.473 81 G N 1.216 110.026 108.800 0.017 0.000 2.155 81 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 81 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 81 G C 0.536 175.455 174.900 0.031 0.000 0.983 81 G CA 0.685 45.800 45.100 0.026 0.000 0.676 81 G HN 0.459 nan 8.290 nan 0.000 0.528 82 E N -0.624 119.586 120.200 0.017 0.000 2.230 82 E HA 0.255 4.605 4.350 0.000 0.000 0.192 82 E C 1.447 178.074 176.600 0.046 0.000 0.987 82 E CA 1.108 57.520 56.400 0.020 0.000 0.841 82 E CB 0.145 29.833 29.700 -0.020 0.000 0.783 82 E HN 0.916 nan 8.360 nan 0.000 0.481 83 I N -2.837 117.745 120.570 0.020 0.000 3.095 83 I HA 0.476 4.646 4.170 0.000 0.000 0.310 83 I C -1.415 174.747 176.117 0.075 0.000 1.196 83 I CA -1.269 60.042 61.300 0.019 0.000 0.985 83 I CB 2.293 40.154 38.000 -0.231 0.000 1.250 83 I HN -0.358 nan 8.210 nan 0.000 0.446 84 K N 3.082 123.562 120.400 0.133 0.000 2.422 84 K HA 0.507 4.827 4.320 0.000 0.000 0.251 84 K C -0.037 176.640 176.600 0.127 0.000 0.933 84 K CA -0.816 55.542 56.287 0.118 0.000 0.798 84 K CB 2.992 35.562 32.500 0.117 0.000 1.238 84 K HN 0.622 nan 8.250 nan 0.000 0.428 85 L N 0.988 122.269 121.223 0.096 0.000 2.291 85 L HA -0.145 4.195 4.340 0.000 0.000 0.214 85 L C 2.018 178.916 176.870 0.046 0.000 1.120 85 L CA 1.196 56.074 54.840 0.064 0.000 0.799 85 L CB -0.261 41.792 42.059 -0.010 0.000 0.925 85 L HN 0.721 nan 8.230 nan 0.000 0.446 86 S N -2.506 113.232 115.700 0.064 0.000 2.522 86 S HA -0.020 4.450 4.470 0.000 0.000 0.227 86 S C 0.586 175.243 174.600 0.095 0.000 0.986 86 S CA -0.153 58.082 58.200 0.058 0.000 0.929 86 S CB -0.382 62.853 63.200 0.057 0.000 0.769 86 S HN 0.227 nan 8.310 nan 0.000 0.529 87 D N 4.238 124.726 120.400 0.146 0.000 2.382 87 D HA 0.288 4.928 4.640 0.000 0.000 0.245 87 D C -2.337 174.086 176.300 0.206 0.000 1.120 87 D CA -1.580 52.534 54.000 0.189 0.000 0.890 87 D CB 0.701 41.705 40.800 0.339 0.000 1.201 87 D HN 0.204 nan 8.370 nan 0.000 0.433 88 P HA 0.004 nan 4.420 nan 0.000 0.269 88 P C 0.646 178.082 177.300 0.227 0.000 1.209 88 P CA -0.181 63.029 63.100 0.184 0.000 0.776 88 P CB 0.704 32.481 31.700 0.129 0.000 0.876 89 T N 1.136 115.852 114.554 0.270 0.000 2.699 89 T HA -0.162 4.188 4.350 0.000 0.000 0.268 89 T C 1.748 176.557 174.700 0.181 0.000 1.036 89 T CA 2.676 64.932 62.100 0.261 0.000 1.147 89 T CB -1.003 68.025 68.868 0.267 0.000 0.862 89 T HN 0.677 nan 8.240 nan 0.000 0.446 90 T N 0.477 115.093 114.554 0.104 0.000 3.035 90 T HA -0.021 4.329 4.350 0.000 0.000 0.268 90 T C 1.774 176.469 174.700 -0.007 0.000 1.109 90 T CA 1.245 63.360 62.100 0.026 0.000 1.119 90 T CB -0.279 68.591 68.868 0.004 0.000 0.900 90 T HN 0.460 nan 8.240 nan 0.000 0.503 91 K N 0.243 120.596 120.400 -0.079 0.000 2.211 91 K HA -0.124 4.196 4.320 0.000 0.000 0.204 91 K C 1.204 177.518 176.600 -0.476 0.000 1.047 91 K CA 1.356 57.460 56.287 -0.305 0.000 0.935 91 K CB -0.359 31.865 32.500 -0.460 0.000 0.728 91 K HN 0.542 nan 8.250 nan 0.000 0.452 92 Y N -2.333 118.002 120.300 0.059 0.000 2.458 92 Y HA 0.181 4.731 4.550 -0.000 0.000 0.254 92 Y C 0.082 176.034 175.900 0.087 0.000 1.120 92 Y CA -0.478 57.644 58.100 0.036 0.000 1.282 92 Y CB 0.549 39.004 38.460 -0.008 0.000 1.109 92 Y HN 0.117 nan 8.280 nan 0.000 0.526 93 W N 4.041 125.332 121.300 -0.015 0.000 2.423 93 W HA 0.392 5.052 4.660 -0.000 0.000 0.286 93 W C -2.354 174.109 176.519 -0.093 0.000 1.001 93 W CA -3.594 53.708 57.345 -0.073 0.000 1.643 93 W CB 1.033 30.404 29.460 -0.148 0.000 1.593 93 W HN -0.139 nan 8.180 nan 0.000 0.403 94 P HA -0.186 nan 4.420 nan 0.000 0.220 94 P C 0.664 177.941 177.300 -0.038 0.000 1.148 94 P CA 1.710 64.836 63.100 0.044 0.000 0.803 94 P CB 0.512 32.239 31.700 0.046 0.000 0.782 95 E N -0.623 119.548 120.200 -0.049 0.000 2.478 95 E HA -0.025 4.325 4.350 0.000 0.000 0.198 95 E C 0.672 177.006 176.600 -0.443 0.000 1.046 95 E CA 0.154 56.442 56.400 -0.186 0.000 0.870 95 E CB -0.649 29.003 29.700 -0.080 0.000 0.818 95 E HN 0.140 nan 8.360 nan 0.000 0.527 96 L N 1.391 122.233 121.223 -0.635 0.000 2.389 96 L HA 0.157 4.497 4.340 0.000 0.000 0.265 96 L C 0.644 177.290 176.870 -0.373 0.000 1.167 96 L CA 0.311 54.696 54.840 -0.758 0.000 1.045 96 L CB -0.001 41.377 42.059 -1.135 0.000 1.351 96 L HN 0.019 nan 8.230 nan 0.000 0.419 97 T N -0.512 113.914 114.554 -0.213 0.000 3.001 97 T HA 0.400 4.751 4.350 0.000 0.000 0.251 97 T C 0.906 175.625 174.700 0.032 0.000 1.040 97 T CA 0.263 62.324 62.100 -0.066 0.000 0.985 97 T CB 0.083 68.917 68.868 -0.057 0.000 1.011 97 T HN 0.496 nan 8.240 nan 0.000 0.509 98 A N 2.773 125.637 122.820 0.075 0.000 2.565 98 A HA 0.265 4.585 4.320 0.000 0.000 0.237 98 A C 1.607 179.317 177.584 0.210 0.000 1.053 98 A CA 0.078 52.208 52.037 0.155 0.000 0.755 98 A CB 0.191 19.316 19.000 0.208 0.000 0.980 98 A HN 0.683 nan 8.150 nan 0.000 0.506 99 K N 1.683 122.150 120.400 0.111 0.000 2.211 99 K HA -0.227 4.093 4.320 0.000 0.000 0.204 99 K C 1.479 178.120 176.600 0.068 0.000 1.047 99 K CA 1.502 57.838 56.287 0.081 0.000 0.935 99 K CB -0.061 32.457 32.500 0.031 0.000 0.728 99 K HN 0.793 nan 8.250 nan 0.000 0.452 100 Q N 0.457 120.273 119.800 0.026 0.000 2.364 100 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 100 Q C 0.888 176.803 176.000 -0.142 0.000 0.970 100 Q CA 1.149 56.878 55.803 -0.123 0.000 0.888 100 Q CB -0.438 28.119 28.738 -0.300 0.000 0.951 100 Q HN 0.611 nan 8.270 nan 0.000 0.469 101 W N 1.430 122.790 121.300 0.100 0.000 2.905 101 W HA 0.131 4.792 4.660 0.001 0.000 0.251 101 W C 1.786 178.371 176.519 0.110 0.000 1.305 101 W CA 0.227 57.652 57.345 0.133 0.000 1.465 101 W CB -0.128 29.386 29.460 0.089 0.000 1.122 101 W HN 0.224 nan 8.180 nan 0.000 0.659 102 N N 0.263 119.107 118.700 0.240 0.000 2.036 102 N HA -0.169 4.571 4.740 0.000 0.000 0.199 102 N C 1.856 177.471 175.510 0.176 0.000 1.036 102 N CA 2.245 55.402 53.050 0.178 0.000 0.870 102 N CB -0.766 37.788 38.487 0.112 0.000 1.055 102 N HN 0.075 nan 8.380 nan 0.000 0.436 103 G N -1.061 107.833 108.800 0.156 0.000 3.371 103 G HA2 0.245 4.205 3.960 0.000 0.000 0.248 103 G HA3 0.245 4.205 3.960 0.000 0.000 0.248 103 G C -0.053 175.017 174.900 0.283 0.000 1.161 103 G CA -0.343 44.868 45.100 0.187 0.000 0.796 103 G HN 0.201 nan 8.290 nan 0.000 0.539 104 I N 2.814 123.574 120.570 0.316 0.000 2.301 104 I HA 0.212 4.382 4.170 0.000 0.000 0.292 104 I C 0.852 177.252 176.117 0.472 0.000 1.046 104 I CA -0.379 61.194 61.300 0.454 0.000 1.282 104 I CB 1.043 39.258 38.000 0.358 0.000 1.409 104 I HN 0.060 nan 8.210 nan 0.000 0.484 105 T N 2.976 117.813 114.554 0.472 0.000 2.923 105 T HA 0.454 4.804 4.350 0.000 0.000 0.281 105 T C 1.277 176.077 174.700 0.166 0.000 0.995 105 T CA -0.871 61.342 62.100 0.188 0.000 0.985 105 T CB 1.531 70.389 68.868 -0.016 0.000 1.114 105 T HN 0.412 nan 8.240 nan 0.000 0.548 106 L N 0.338 121.662 121.223 0.169 0.000 2.042 106 L HA -0.067 4.273 4.340 0.000 0.000 0.210 106 L C 2.626 179.509 176.870 0.021 0.000 1.076 106 L CA 1.188 56.153 54.840 0.208 0.000 0.749 106 L CB -0.881 41.340 42.059 0.269 0.000 0.893 106 L HN 0.625 nan 8.230 nan 0.000 0.432 107 L N -0.345 120.821 121.223 -0.095 0.000 1.997 107 L HA -0.308 4.032 4.340 0.000 0.000 0.216 107 L C 2.731 179.541 176.870 -0.101 0.000 1.074 107 L CA 2.007 56.723 54.840 -0.207 0.000 0.763 107 L CB -0.876 41.071 42.059 -0.187 0.000 0.890 107 L HN 0.271 nan 8.230 nan 0.000 0.434 108 H N -0.357 118.772 119.070 0.098 0.000 2.319 108 H HA -0.140 4.416 4.556 0.000 0.000 0.299 108 H C 2.405 177.721 175.328 -0.020 0.000 1.092 108 H CA 2.069 58.159 56.048 0.071 0.000 1.302 108 H CB -0.601 29.227 29.762 0.110 0.000 1.373 108 H HN 0.390 nan 8.280 nan 0.000 0.497 109 L N 0.010 121.306 121.223 0.120 0.000 2.046 109 L HA -0.115 4.225 4.340 0.000 0.000 0.208 109 L C 2.807 179.590 176.870 -0.145 0.000 1.077 109 L CA 0.998 55.879 54.840 0.069 0.000 0.747 109 L CB -0.523 41.651 42.059 0.192 0.000 0.896 109 L HN 0.221 nan 8.230 nan 0.000 0.432 110 A N -0.316 122.240 122.820 -0.439 0.000 2.015 110 A HA -0.142 4.178 4.320 0.000 0.000 0.219 110 A C 2.080 179.237 177.584 -0.712 0.000 1.163 110 A CA 1.935 53.448 52.037 -0.873 0.000 0.646 110 A CB -0.597 17.481 19.000 -1.536 0.000 0.806 110 A HN 0.508 nan 8.150 nan 0.000 0.448 111 T N -6.308 107.943 114.554 -0.505 0.000 3.129 111 T HA 0.320 4.670 4.350 0.000 0.000 0.267 111 T C 0.285 174.760 174.700 -0.375 0.000 1.018 111 T CA 0.261 62.103 62.100 -0.431 0.000 0.903 111 T CB -0.756 68.150 68.868 0.063 0.000 1.067 111 T HN 0.691 nan 8.240 nan 0.000 0.549 112 Y N 0.934 121.216 120.300 -0.031 0.000 4.272 112 Y HA -0.277 4.273 4.550 -0.000 0.000 0.232 112 Y C 1.178 177.030 175.900 -0.079 0.000 1.149 112 Y CA 0.559 58.640 58.100 -0.031 0.000 1.961 112 Y CB -2.968 35.494 38.460 0.004 0.000 1.611 112 Y HN 0.584 nan 8.280 nan 0.000 0.682 113 T N -4.143 110.385 114.554 -0.045 0.000 3.215 113 T HA 0.659 5.009 4.350 0.000 0.000 0.271 113 T C 1.387 176.022 174.700 -0.109 0.000 1.012 113 T CA 0.147 62.125 62.100 -0.203 0.000 0.899 113 T CB 0.779 69.255 68.868 -0.652 0.000 1.089 113 T HN 0.486 nan 8.240 nan 0.000 0.552 114 A N 1.384 124.216 122.820 0.021 0.000 2.121 114 A HA 0.546 4.866 4.320 0.000 0.000 0.218 114 A C 1.902 179.553 177.584 0.111 0.000 1.154 114 A CA 0.680 52.728 52.037 0.018 0.000 0.679 114 A CB -0.848 18.152 19.000 0.000 0.000 0.795 114 A HN 1.491 nan 8.150 nan 0.000 0.458 115 G N -3.141 105.798 108.800 0.232 0.000 2.189 115 G HA2 0.403 4.363 3.960 0.000 0.000 0.113 115 G HA3 0.403 4.363 3.960 0.000 0.000 0.113 115 G C 0.980 176.232 174.900 0.587 0.000 1.038 115 G CA 0.339 45.686 45.100 0.412 0.000 0.704 115 G HN 1.999 nan 8.290 nan 0.000 0.490 116 G N -0.936 108.231 108.800 0.612 0.000 2.145 116 G HA2 -0.075 3.885 3.960 0.000 0.000 0.176 116 G HA3 -0.075 3.885 3.960 0.000 0.000 0.176 116 G C 0.403 175.596 174.900 0.487 0.000 1.013 116 G CA -0.022 45.401 45.100 0.538 0.000 0.689 116 G HN 1.250 nan 8.290 nan 0.000 0.506 117 L N 1.873 123.238 121.223 0.236 0.000 2.485 117 L HA 0.279 4.619 4.340 0.000 0.000 0.275 117 L C -0.902 176.047 176.870 0.132 0.000 1.207 117 L CA -1.295 53.487 54.840 -0.097 0.000 0.855 117 L CB 0.412 42.288 42.059 -0.305 0.000 1.114 117 L HN 0.096 nan 8.230 nan 0.000 0.485 118 P HA -0.018 nan 4.420 nan 0.000 0.274 118 P C 0.532 177.914 177.300 0.136 0.000 1.231 118 P CA -0.571 62.644 63.100 0.192 0.000 0.790 118 P CB 1.163 33.010 31.700 0.245 0.000 0.951 119 L N 1.891 123.177 121.223 0.106 0.000 2.021 119 L HA -0.188 4.152 4.340 0.000 0.000 0.215 119 L C 1.017 177.914 176.870 0.045 0.000 1.074 119 L CA 2.026 56.902 54.840 0.061 0.000 0.760 119 L CB -1.027 41.079 42.059 0.079 0.000 0.889 119 L HN 0.519 nan 8.230 nan 0.000 0.433 120 Q N -0.998 118.831 119.800 0.048 0.000 2.342 120 Q HA 0.508 4.848 4.340 0.000 0.000 0.267 120 Q C -0.727 175.253 176.000 -0.033 0.000 1.038 120 Q CA -1.032 54.781 55.803 0.016 0.000 0.832 120 Q CB 1.929 30.664 28.738 -0.006 0.000 1.323 120 Q HN -0.051 nan 8.270 nan 0.000 0.448 121 V N 3.103 122.962 119.914 -0.093 0.000 2.529 121 V HA 0.124 4.244 4.120 0.000 0.000 0.292 121 V C -1.946 173.967 176.094 -0.301 0.000 1.028 121 V CA -1.101 60.988 62.300 -0.351 0.000 1.074 121 V CB 0.086 31.739 31.823 -0.282 0.000 0.958 121 V HN 0.710 nan 8.190 nan 0.000 0.481 122 P HA 0.046 nan 4.420 nan 0.000 0.265 122 P C 0.371 177.575 177.300 -0.160 0.000 1.187 122 P CA 0.001 62.974 63.100 -0.211 0.000 0.766 122 P CB 0.453 32.037 31.700 -0.194 0.000 0.820 123 D N 1.873 122.225 120.400 -0.079 0.000 2.350 123 D HA -0.115 4.525 4.640 0.000 0.000 0.216 123 D C 1.105 177.381 176.300 -0.039 0.000 0.968 123 D CA 1.109 55.082 54.000 -0.044 0.000 0.894 123 D CB 0.022 40.813 40.800 -0.014 0.000 0.909 123 D HN 0.478 nan 8.370 nan 0.000 0.520 124 E N -0.152 120.019 120.200 -0.048 0.000 2.285 124 E HA -0.006 4.344 4.350 0.000 0.000 0.194 124 E C 0.469 177.046 176.600 -0.037 0.000 0.997 124 E CA 0.080 56.462 56.400 -0.030 0.000 0.845 124 E CB 0.291 29.981 29.700 -0.017 0.000 0.782 124 E HN 0.008 nan 8.360 nan 0.000 0.491 125 V N 1.330 121.195 119.914 -0.083 0.000 2.381 125 V HA 0.218 4.338 4.120 0.000 0.000 0.257 125 V C 1.061 177.126 176.094 -0.048 0.000 1.057 125 V CA 0.944 63.193 62.300 -0.085 0.000 1.013 125 V CB 0.255 31.947 31.823 -0.218 0.000 1.069 125 V HN 0.290 nan 8.190 nan 0.000 0.484 126 K N 3.660 124.052 120.400 -0.012 0.000 2.309 126 K HA 0.292 4.612 4.320 0.000 0.000 0.210 126 K C 1.222 177.828 176.600 0.010 0.000 1.114 126 K CA 0.779 57.065 56.287 -0.002 0.000 0.912 126 K CB -0.104 32.398 32.500 0.003 0.000 1.198 126 K HN 0.730 nan 8.250 nan 0.000 0.471 127 S N 0.659 116.373 115.700 0.024 0.000 2.655 127 S HA 0.236 4.706 4.470 0.000 0.000 0.265 127 S C 1.427 176.064 174.600 0.060 0.000 1.240 127 S CA 0.274 58.494 58.200 0.034 0.000 0.986 127 S CB 1.521 64.744 63.200 0.038 0.000 0.985 127 S HN 0.752 nan 8.310 nan 0.000 0.562 128 S N 0.241 115.979 115.700 0.063 0.000 2.428 128 S HA -0.101 4.369 4.470 0.000 0.000 0.230 128 S C 1.968 176.676 174.600 0.181 0.000 1.014 128 S CA 0.878 59.138 58.200 0.099 0.000 0.957 128 S CB -0.994 62.233 63.200 0.045 0.000 0.784 128 S HN 0.854 nan 8.310 nan 0.000 0.499 129 S N 2.363 118.144 115.700 0.134 0.000 2.356 129 S HA -0.195 4.276 4.470 0.000 0.000 0.223 129 S C 1.555 176.240 174.600 0.142 0.000 1.032 129 S CA 1.592 59.873 58.200 0.134 0.000 1.005 129 S CB -0.882 62.370 63.200 0.088 0.000 0.867 129 S HN 0.485 nan 8.310 nan 0.000 0.449 130 D N 1.005 121.475 120.400 0.116 0.000 2.133 130 D HA -0.086 4.554 4.640 0.000 0.000 0.195 130 D C 1.879 178.284 176.300 0.174 0.000 0.997 130 D CA 0.983 55.050 54.000 0.112 0.000 0.840 130 D CB -0.554 40.284 40.800 0.063 0.000 0.947 130 D HN 0.346 nan 8.370 nan 0.000 0.452 131 L N 0.300 121.657 121.223 0.224 0.000 2.027 131 L HA -0.077 4.263 4.340 0.000 0.000 0.206 131 L C 2.188 179.385 176.870 0.544 0.000 1.074 131 L CA 1.053 56.113 54.840 0.367 0.000 0.745 131 L CB -0.674 41.618 42.059 0.390 0.000 0.898 131 L HN 0.020 nan 8.230 nan 0.000 0.433 132 L N -0.239 121.281 121.223 0.495 0.000 2.012 132 L HA -0.246 4.094 4.340 0.000 0.000 0.210 132 L C 2.740 179.679 176.870 0.115 0.000 1.073 132 L CA 2.033 57.019 54.840 0.243 0.000 0.748 132 L CB -0.699 41.477 42.059 0.195 0.000 0.891 132 L HN 0.314 nan 8.230 nan 0.000 0.431 133 R N -1.459 119.131 120.500 0.150 0.000 2.083 133 R HA -0.257 4.083 4.340 0.000 0.000 0.237 133 R C 2.369 178.765 176.300 0.160 0.000 1.137 133 R CA 2.020 58.193 56.100 0.122 0.000 0.951 133 R CB -0.669 29.702 30.300 0.117 0.000 0.851 133 R HN 0.451 nan 8.270 nan 0.000 0.434 134 F N 0.620 120.594 119.950 0.040 0.000 2.043 134 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 134 F C 1.610 177.439 175.800 0.049 0.000 1.121 134 F CA 1.711 59.700 58.000 -0.020 0.000 1.199 134 F CB -0.820 38.078 39.000 -0.169 0.000 0.968 134 F HN 0.027 nan 8.300 nan 0.000 0.478 135 Y N 0.503 120.785 120.300 -0.030 0.000 2.181 135 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 135 Y C 2.677 178.707 175.900 0.216 0.000 1.146 135 Y CA 1.635 59.730 58.100 -0.009 0.000 1.164 135 Y CB -1.063 37.346 38.460 -0.085 0.000 0.982 135 Y HN 0.155 nan 8.280 nan 0.000 0.515 136 Q N 0.092 119.988 119.800 0.161 0.000 2.170 136 Q HA -0.185 4.156 4.340 0.000 0.000 0.203 136 Q C 1.426 177.538 176.000 0.186 0.000 0.976 136 Q CA 1.500 57.392 55.803 0.148 0.000 0.858 136 Q CB -0.546 28.193 28.738 0.003 0.000 0.907 136 Q HN 0.668 nan 8.270 nan 0.000 0.433 137 N N -0.955 117.822 118.700 0.129 0.000 2.424 137 N HA -0.051 4.689 4.740 0.000 0.000 0.178 137 N C -0.063 175.479 175.510 0.053 0.000 1.060 137 N CA -0.386 52.709 53.050 0.074 0.000 0.901 137 N CB 0.153 38.676 38.487 0.060 0.000 0.979 137 N HN 0.170 nan 8.380 nan 0.000 0.451 138 W N 3.134 124.357 121.300 -0.129 0.000 2.322 138 W HA 0.026 4.686 4.660 0.000 0.000 0.328 138 W C -0.574 175.844 176.519 -0.169 0.000 1.395 138 W CA -0.000 57.222 57.345 -0.204 0.000 1.267 138 W CB 0.502 29.793 29.460 -0.283 0.000 1.259 138 W HN -0.037 nan 8.180 nan 0.000 0.560 139 Q N 7.925 127.180 119.800 -0.909 0.000 2.322 139 Q HA 0.309 4.649 4.340 0.000 0.000 0.265 139 Q C -2.079 173.050 176.000 -1.452 0.000 0.985 139 Q CA -2.139 53.054 55.803 -1.017 0.000 0.849 139 Q CB 1.208 29.634 28.738 -0.519 0.000 1.274 139 Q HN 0.343 nan 8.270 nan 0.000 0.449 140 P HA 0.040 nan 4.420 nan 0.000 0.268 140 P C -0.066 176.833 177.300 -0.668 0.000 1.204 140 P CA 0.174 62.606 63.100 -1.113 0.000 0.768 140 P CB 0.754 31.987 31.700 -0.778 0.000 0.842 141 A N 2.839 125.279 122.820 -0.634 0.000 2.072 141 A HA 0.102 4.422 4.320 0.000 0.000 0.216 141 A C 0.131 177.071 177.584 -1.074 0.000 1.156 141 A CA 0.730 52.171 52.037 -0.993 0.000 0.701 141 A CB -0.160 17.900 19.000 -1.567 0.000 0.816 141 A HN 0.539 nan 8.150 nan 0.000 0.458 142 W N -2.668 118.576 121.300 -0.094 0.000 3.075 142 W HA 0.624 5.284 4.660 0.000 0.000 0.334 142 W C -0.035 176.424 176.519 -0.101 0.000 1.243 142 W CA -1.312 55.985 57.345 -0.081 0.000 1.170 142 W CB 1.009 30.436 29.460 -0.055 0.000 1.452 142 W HN 0.119 nan 8.180 nan 0.000 0.572 143 A N 3.357 126.264 122.820 0.144 0.000 2.466 143 A HA 0.462 4.782 4.320 0.000 0.000 0.238 143 A C -2.004 175.583 177.584 0.005 0.000 1.074 143 A CA -0.698 51.364 52.037 0.040 0.000 0.774 143 A CB -0.779 18.242 19.000 0.034 0.000 1.015 143 A HN 0.156 nan 8.150 nan 0.000 0.498 144 P HA 0.224 nan 4.420 nan 0.000 0.269 144 P C 0.751 177.881 177.300 -0.282 0.000 1.209 144 P CA 1.392 64.302 63.100 -0.317 0.000 0.776 144 P CB 0.513 31.910 31.700 -0.505 0.000 0.876 145 G N 1.663 110.229 108.800 -0.389 0.000 2.198 145 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 145 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 145 G C 0.632 175.445 174.900 -0.145 0.000 1.025 145 G CA 0.823 45.819 45.100 -0.172 0.000 0.769 145 G HN 0.752 nan 8.290 nan 0.000 0.507 146 T N -5.017 109.422 114.554 -0.192 0.000 2.987 146 T HA 0.429 4.779 4.350 0.000 0.000 0.248 146 T C 0.589 175.123 174.700 -0.278 0.000 0.997 146 T CA 0.785 62.799 62.100 -0.143 0.000 1.013 146 T CB 0.626 69.453 68.868 -0.069 0.000 1.077 146 T HN 0.283 nan 8.240 nan 0.000 0.483 147 Q N 0.976 120.553 119.800 -0.371 0.000 2.372 147 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 147 Q C -1.313 174.461 176.000 -0.375 0.000 1.078 147 Q CA -0.547 54.951 55.803 -0.509 0.000 0.806 147 Q CB 3.110 31.198 28.738 -1.083 0.000 1.332 147 Q HN 0.381 nan 8.270 nan 0.000 0.435 148 R N 2.164 122.484 120.500 -0.299 0.000 2.229 148 R HA 0.496 4.836 4.340 0.000 0.000 0.328 148 R C -1.174 175.089 176.300 -0.062 0.000 1.009 148 R CA -0.527 55.492 56.100 -0.135 0.000 0.864 148 R CB 0.403 30.671 30.300 -0.054 0.000 1.085 148 R HN 0.452 nan 8.270 nan 0.000 0.453 149 L N 6.172 127.432 121.223 0.061 0.000 2.377 149 L HA 0.260 4.600 4.340 0.000 0.000 0.270 149 L C -1.344 175.571 176.870 0.075 0.000 0.991 149 L CA -0.741 54.162 54.840 0.105 0.000 0.851 149 L CB 0.974 43.176 42.059 0.238 0.000 1.218 149 L HN 0.611 nan 8.230 nan 0.000 0.420 150 Y N 4.952 125.119 120.300 -0.223 0.000 2.805 150 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 150 Y C -0.007 175.704 175.900 -0.314 0.000 1.241 150 Y CA 0.896 58.613 58.100 -0.638 0.000 1.546 150 Y CB 0.390 38.545 38.460 -0.508 0.000 1.248 150 Y HN 0.812 nan 8.280 nan 0.000 0.559 151 A N 5.686 128.066 122.820 -0.734 0.000 2.491 151 A HA 0.283 4.603 4.320 0.000 0.000 0.293 151 A C -0.058 177.448 177.584 -0.130 0.000 1.047 151 A CA -0.909 50.990 52.037 -0.229 0.000 0.735 151 A CB 0.750 19.775 19.000 0.042 0.000 1.281 151 A HN 0.788 nan 8.150 nan 0.000 0.398 152 N N 1.212 119.862 118.700 -0.083 0.000 2.166 152 N HA -0.155 4.585 4.740 0.000 0.000 0.186 152 N C 1.969 177.558 175.510 0.133 0.000 1.019 152 N CA 2.004 55.089 53.050 0.057 0.000 0.856 152 N CB -0.118 38.447 38.487 0.131 0.000 0.993 152 N HN 0.840 nan 8.380 nan 0.000 0.426 153 S N -1.205 114.594 115.700 0.166 0.000 2.515 153 S HA 0.069 4.539 4.470 0.000 0.000 0.231 153 S C 1.971 176.766 174.600 0.324 0.000 0.987 153 S CA 0.762 59.144 58.200 0.303 0.000 0.936 153 S CB 0.042 63.455 63.200 0.356 0.000 0.766 153 S HN 0.195 nan 8.310 nan 0.000 0.528 154 S N 1.257 117.085 115.700 0.213 0.000 2.324 154 S HA 0.256 4.726 4.470 0.000 0.000 0.210 154 S C 1.620 176.308 174.600 0.148 0.000 1.027 154 S CA 0.435 58.742 58.200 0.178 0.000 0.945 154 S CB -0.535 62.784 63.200 0.198 0.000 0.908 154 S HN 0.551 nan 8.310 nan 0.000 0.496 155 I N 1.262 121.916 120.570 0.140 0.000 2.493 155 I HA 0.004 4.174 4.170 0.000 0.000 0.254 155 I C 2.131 178.328 176.117 0.134 0.000 1.160 155 I CA 1.163 62.529 61.300 0.110 0.000 1.445 155 I CB -0.587 37.459 38.000 0.077 0.000 1.086 155 I HN 0.484 nan 8.210 nan 0.000 0.433 156 G N 0.968 109.819 108.800 0.085 0.000 2.421 156 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 156 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 156 G C 1.532 176.400 174.900 -0.053 0.000 1.171 156 G CA 0.817 45.905 45.100 -0.019 0.000 0.775 156 G HN 0.364 nan 8.290 nan 0.000 0.543 157 L N -0.191 121.052 121.223 0.033 0.000 2.083 157 L HA 0.116 4.456 4.340 0.000 0.000 0.209 157 L C 2.428 179.270 176.870 -0.046 0.000 1.083 157 L CA 1.452 56.257 54.840 -0.058 0.000 0.752 157 L CB -0.777 41.194 42.059 -0.146 0.000 0.899 157 L HN 0.245 nan 8.230 nan 0.000 0.433 158 F N 0.361 120.257 119.950 -0.089 0.000 2.069 158 F HA -0.114 4.413 4.527 0.000 0.000 0.298 158 F C 2.239 177.983 175.800 -0.093 0.000 1.113 158 F CA 1.880 59.829 58.000 -0.086 0.000 1.214 158 F CB -1.133 37.822 39.000 -0.074 0.000 0.978 158 F HN 0.121 nan 8.300 nan 0.000 0.474 159 G N -0.090 108.589 108.800 -0.201 0.000 2.529 159 G HA2 -0.333 3.628 3.960 0.000 0.000 0.219 159 G HA3 -0.333 3.628 3.960 0.000 0.000 0.219 159 G C 1.848 176.596 174.900 -0.254 0.000 1.177 159 G CA 1.439 46.394 45.100 -0.241 0.000 0.773 159 G HN 0.711 nan 8.290 nan 0.000 0.573 160 A N 0.411 123.037 122.820 -0.323 0.000 1.908 160 A HA 0.046 4.366 4.320 0.000 0.000 0.218 160 A C 2.465 179.885 177.584 -0.273 0.000 1.181 160 A CA 1.571 53.439 52.037 -0.281 0.000 0.627 160 A CB -0.390 18.417 19.000 -0.321 0.000 0.818 160 A HN 0.386 nan 8.150 nan 0.000 0.445 161 L N -1.202 119.834 121.223 -0.312 0.000 2.179 161 L HA -0.045 4.295 4.340 0.000 0.000 0.208 161 L C 2.984 179.600 176.870 -0.424 0.000 1.096 161 L CA 0.717 55.379 54.840 -0.297 0.000 0.779 161 L CB -0.588 41.357 42.059 -0.191 0.000 0.922 161 L HN 0.413 nan 8.230 nan 0.000 0.443 162 A N 0.548 123.031 122.820 -0.561 0.000 1.972 162 A HA -0.149 4.171 4.320 0.000 0.000 0.219 162 A C 2.183 179.542 177.584 -0.374 0.000 1.169 162 A CA 1.901 53.567 52.037 -0.619 0.000 0.635 162 A CB -0.712 17.750 19.000 -0.895 0.000 0.810 162 A HN 0.342 nan 8.150 nan 0.000 0.446 163 V N -3.749 116.012 119.914 -0.255 0.000 3.541 163 V HA 0.034 4.154 4.120 0.000 0.000 0.267 163 V C 1.724 177.736 176.094 -0.137 0.000 1.213 163 V CA 0.997 63.194 62.300 -0.170 0.000 1.149 163 V CB -0.467 31.290 31.823 -0.110 0.000 0.822 163 V HN 0.236 nan 8.190 nan 0.000 0.462 164 K N 1.576 121.890 120.400 -0.143 0.000 2.009 164 K HA -0.037 4.283 4.320 0.000 0.000 0.210 164 K C 0.313 176.897 176.600 -0.027 0.000 1.049 164 K CA 1.975 58.218 56.287 -0.073 0.000 0.929 164 K CB -2.128 30.356 32.500 -0.026 0.000 0.714 164 K HN 0.445 nan 8.250 nan 0.000 0.440 165 P HA -0.162 nan 4.420 nan 0.000 0.217 165 P C 1.484 178.777 177.300 -0.012 0.000 1.151 165 P CA 1.885 65.002 63.100 0.028 0.000 0.849 165 P CB -0.144 31.587 31.700 0.051 0.000 0.787 166 S N -1.643 114.029 115.700 -0.046 0.000 2.474 166 S HA 0.040 4.510 4.470 0.000 0.000 0.235 166 S C 1.908 176.477 174.600 -0.052 0.000 0.997 166 S CA 1.023 59.190 58.200 -0.055 0.000 0.949 166 S CB -1.551 61.600 63.200 -0.082 0.000 0.766 166 S HN 0.327 nan 8.310 nan 0.000 0.517 167 G N 0.715 109.486 108.800 -0.048 0.000 2.228 167 G HA2 -0.279 3.681 3.960 0.000 0.000 0.270 167 G HA3 -0.279 3.681 3.960 0.000 0.000 0.270 167 G C 0.055 174.922 174.900 -0.056 0.000 0.976 167 G CA 0.701 45.773 45.100 -0.045 0.000 0.636 167 G HN 0.597 nan 8.290 nan 0.000 0.542 168 L N 1.642 122.822 121.223 -0.072 0.000 2.436 168 L HA 0.507 4.847 4.340 0.000 0.000 0.265 168 L C 1.526 178.347 176.870 -0.082 0.000 1.168 168 L CA -0.046 54.745 54.840 -0.083 0.000 0.815 168 L CB 1.148 43.141 42.059 -0.110 0.000 1.109 168 L HN 0.413 nan 8.230 nan 0.000 0.462 169 S N 1.029 116.686 115.700 -0.072 0.000 2.593 169 S HA 0.043 4.513 4.470 0.000 0.000 0.269 169 S C 0.905 175.475 174.600 -0.051 0.000 1.334 169 S CA -0.405 57.767 58.200 -0.047 0.000 1.015 169 S CB 0.487 63.666 63.200 -0.035 0.000 0.912 169 S HN 0.544 nan 8.310 nan 0.000 0.541 170 F N 1.418 121.279 119.950 -0.148 0.000 2.091 170 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 170 F C 2.509 178.199 175.800 -0.182 0.000 1.103 170 F CA 2.382 60.279 58.000 -0.171 0.000 1.228 170 F CB -0.461 38.437 39.000 -0.171 0.000 0.984 170 F HN 0.962 nan 8.300 nan 0.000 0.477 171 E N -0.230 119.927 120.200 -0.072 0.000 2.058 171 E HA -0.346 4.004 4.350 0.000 0.000 0.194 171 E C 2.287 178.736 176.600 -0.252 0.000 0.997 171 E CA 1.553 57.857 56.400 -0.160 0.000 0.801 171 E CB -0.411 29.284 29.700 -0.008 0.000 0.746 171 E HN 0.666 nan 8.360 nan 0.000 0.450 172 Q N 0.093 119.787 119.800 -0.178 0.000 2.084 172 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 172 Q C 2.050 177.901 176.000 -0.248 0.000 0.978 172 Q CA 1.730 57.430 55.803 -0.172 0.000 0.844 172 Q CB -0.276 28.398 28.738 -0.106 0.000 0.898 172 Q HN 0.355 nan 8.270 nan 0.000 0.426 173 A N 0.560 123.204 122.820 -0.294 0.000 1.883 173 A HA -0.257 4.063 4.320 0.000 0.000 0.217 173 A C 2.066 179.375 177.584 -0.459 0.000 1.186 173 A CA 1.888 53.722 52.037 -0.337 0.000 0.624 173 A CB -0.725 18.067 19.000 -0.348 0.000 0.822 173 A HN 0.585 nan 8.150 nan 0.000 0.444 174 M N -0.271 118.922 119.600 -0.678 0.000 2.086 174 M HA -0.187 4.293 4.480 0.000 0.000 0.261 174 M C 2.186 177.900 176.300 -0.976 0.000 1.067 174 M CA 2.080 56.834 55.300 -0.910 0.000 1.116 174 M CB -0.560 31.335 32.600 -1.176 0.000 1.348 174 M HN 0.536 nan 8.290 nan 0.000 0.407 175 Q N -1.509 117.861 119.800 -0.717 0.000 2.050 175 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 175 Q C 1.999 177.832 176.000 -0.278 0.000 0.980 175 Q CA 2.151 57.692 55.803 -0.436 0.000 0.840 175 Q CB -0.441 28.154 28.738 -0.238 0.000 0.898 175 Q HN 0.512 nan 8.270 nan 0.000 0.424 176 T N 0.080 114.483 114.554 -0.252 0.000 2.896 176 T HA -0.017 4.333 4.350 0.000 0.000 0.263 176 T C 1.602 176.215 174.700 -0.145 0.000 1.050 176 T CA 0.932 62.933 62.100 -0.165 0.000 1.140 176 T CB 0.071 68.851 68.868 -0.148 0.000 0.877 176 T HN 0.172 nan 8.240 nan 0.000 0.457 177 R N -0.413 119.973 120.500 -0.189 0.000 2.282 177 R HA 0.268 4.608 4.340 0.000 0.000 0.195 177 R C 1.576 177.821 176.300 -0.093 0.000 0.909 177 R CA 0.259 56.280 56.100 -0.132 0.000 1.039 177 R CB 0.511 30.723 30.300 -0.146 0.000 1.015 177 R HN 0.215 nan 8.270 nan 0.000 0.513 178 V N -0.947 118.879 119.914 -0.148 0.000 3.134 178 V HA 0.030 4.150 4.120 0.000 0.000 0.222 178 V C 1.404 177.569 176.094 0.118 0.000 1.247 178 V CA 0.482 62.775 62.300 -0.011 0.000 1.281 178 V CB -0.317 31.477 31.823 -0.048 0.000 1.169 178 V HN -0.019 nan 8.190 nan 0.000 0.512 179 F N 1.493 121.366 119.950 -0.128 0.000 2.102 179 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 179 F C 2.593 178.304 175.800 -0.148 0.000 1.105 179 F CA 1.465 59.353 58.000 -0.187 0.000 1.239 179 F CB -1.146 37.634 39.000 -0.367 0.000 0.991 179 F HN 0.207 nan 8.300 nan 0.000 0.474 180 Q N -0.265 119.556 119.800 0.035 0.000 2.016 180 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 180 Q C -0.349 175.651 176.000 -0.001 0.000 0.978 180 Q CA 1.624 57.414 55.803 -0.022 0.000 0.833 180 Q CB -1.458 27.245 28.738 -0.057 0.000 0.895 180 Q HN 0.258 nan 8.270 nan 0.000 0.427 181 P HA -0.152 nan 4.420 nan 0.000 0.219 181 P C 0.683 178.008 177.300 0.041 0.000 1.146 181 P CA 1.215 64.326 63.100 0.019 0.000 0.808 181 P CB 0.022 31.735 31.700 0.021 0.000 0.779 182 L N -1.512 119.760 121.223 0.082 0.000 2.591 182 L HA 0.137 4.477 4.340 0.000 0.000 0.228 182 L C 0.576 177.488 176.870 0.071 0.000 1.133 182 L CA 0.225 55.129 54.840 0.107 0.000 0.880 182 L CB -0.613 41.577 42.059 0.219 0.000 1.033 182 L HN -0.055 nan 8.230 nan 0.000 0.450 183 K N 0.627 121.044 120.400 0.029 0.000 3.192 183 K HA -0.156 4.164 4.320 0.000 0.000 0.278 183 K C -0.263 176.317 176.600 -0.033 0.000 1.164 183 K CA 0.307 56.587 56.287 -0.012 0.000 0.816 183 K CB -1.818 30.681 32.500 -0.001 0.000 1.256 183 K HN 0.302 nan 8.250 nan 0.000 0.497 184 L N 1.487 122.680 121.223 -0.050 0.000 2.395 184 L HA 0.113 4.453 4.340 0.000 0.000 0.268 184 L C 1.111 177.795 176.870 -0.310 0.000 1.223 184 L CA -0.448 54.302 54.840 -0.149 0.000 1.093 184 L CB -0.031 41.904 42.059 -0.206 0.000 1.349 184 L HN 0.148 nan 8.230 nan 0.000 0.427 185 N N 0.392 118.918 118.700 -0.290 0.000 2.515 185 N HA -0.051 4.689 4.740 0.000 0.000 0.185 185 N C 0.699 175.767 175.510 -0.738 0.000 1.109 185 N CA 0.733 53.496 53.050 -0.480 0.000 0.903 185 N CB 0.209 38.440 38.487 -0.427 0.000 0.969 185 N HN 0.555 nan 8.380 nan 0.000 0.450 186 H N -0.633 118.290 119.070 -0.244 0.000 2.562 186 H HA 0.278 4.834 4.556 0.000 0.000 0.249 186 H C -0.297 174.849 175.328 -0.304 0.000 1.195 186 H CA -0.095 55.867 56.048 -0.143 0.000 0.938 186 H CB 0.383 30.127 29.762 -0.030 0.000 1.891 186 H HN -0.122 nan 8.280 nan 0.000 0.595 187 T N 0.768 114.897 114.554 -0.708 0.000 2.824 187 T HA 0.358 4.708 4.350 0.000 0.000 0.282 187 T C -0.737 173.226 174.700 -1.227 0.000 0.993 187 T CA -0.453 61.087 62.100 -0.933 0.000 0.967 187 T CB 1.538 69.618 68.868 -1.313 0.000 0.960 187 T HN 0.248 nan 8.240 nan 0.000 0.441 188 W N 1.767 122.757 121.300 -0.517 0.000 3.256 188 W HA 0.521 5.181 4.660 0.000 0.000 0.324 188 W C 0.546 176.942 176.519 -0.204 0.000 1.196 188 W CA -0.812 56.375 57.345 -0.263 0.000 1.206 188 W CB 1.256 30.557 29.460 -0.264 0.000 1.385 188 W HN 0.512 nan 8.180 nan 0.000 0.522 189 I N 1.373 122.067 120.570 0.206 0.000 2.494 189 I HA -0.023 4.147 4.170 0.000 0.000 0.250 189 I C 0.076 176.212 176.117 0.032 0.000 1.112 189 I CA 0.806 62.156 61.300 0.084 0.000 1.438 189 I CB -0.053 38.008 38.000 0.102 0.000 1.111 189 I HN 0.326 nan 8.210 nan 0.000 0.431 190 N N 0.219 118.971 118.700 0.086 0.000 2.443 190 N HA 0.293 5.033 4.740 0.000 0.000 0.269 190 N C -0.918 174.500 175.510 -0.153 0.000 0.985 190 N CA -0.335 52.695 53.050 -0.033 0.000 0.921 190 N CB 2.238 40.710 38.487 -0.026 0.000 1.195 190 N HN -0.195 nan 8.380 nan 0.000 0.492 191 V N 4.261 124.000 119.914 -0.291 0.000 2.479 191 V HA 0.165 4.285 4.120 0.000 0.000 0.281 191 V C -1.518 174.253 176.094 -0.538 0.000 1.031 191 V CA -0.916 61.076 62.300 -0.513 0.000 1.038 191 V CB -0.100 31.393 31.823 -0.550 0.000 0.981 191 V HN 0.614 nan 8.190 nan 0.000 0.478 192 P HA 0.318 nan 4.420 nan 0.000 0.276 192 P C -2.288 174.790 177.300 -0.371 0.000 1.261 192 P CA -1.983 60.754 63.100 -0.605 0.000 0.800 192 P CB 0.460 31.651 31.700 -0.847 0.000 1.066 193 P HA -0.217 nan 4.420 nan 0.000 0.216 193 P C 1.440 178.663 177.300 -0.128 0.000 1.154 193 P CA 2.394 65.408 63.100 -0.144 0.000 0.865 193 P CB -0.534 31.103 31.700 -0.105 0.000 0.789 194 A N -0.442 122.293 122.820 -0.143 0.000 2.070 194 A HA -0.186 4.134 4.320 0.000 0.000 0.220 194 A C 2.003 179.538 177.584 -0.081 0.000 1.159 194 A CA 1.459 53.441 52.037 -0.091 0.000 0.656 194 A CB -0.755 18.203 19.000 -0.070 0.000 0.800 194 A HN 0.134 nan 8.150 nan 0.000 0.453 195 E N -0.544 119.566 120.200 -0.149 0.000 2.452 195 E HA -0.011 4.339 4.350 0.000 0.000 0.197 195 E C 1.398 177.950 176.600 -0.080 0.000 1.022 195 E CA 0.152 56.483 56.400 -0.115 0.000 0.890 195 E CB -0.018 29.554 29.700 -0.213 0.000 0.918 195 E HN 0.750 nan 8.360 nan 0.000 0.496 196 E N 1.312 121.468 120.200 -0.073 0.000 2.160 196 E HA -0.205 4.145 4.350 0.000 0.000 0.195 196 E C 1.891 178.500 176.600 0.016 0.000 0.991 196 E CA 1.243 57.640 56.400 -0.005 0.000 0.810 196 E CB -0.100 29.593 29.700 -0.011 0.000 0.742 196 E HN 0.234 nan 8.360 nan 0.000 0.466 197 K N 0.256 120.659 120.400 0.005 0.000 2.442 197 K HA -0.065 4.255 4.320 0.000 0.000 0.198 197 K C 1.050 177.661 176.600 0.018 0.000 1.042 197 K CA 1.368 57.666 56.287 0.018 0.000 0.958 197 K CB -0.060 32.450 32.500 0.016 0.000 0.766 197 K HN 0.057 nan 8.250 nan 0.000 0.474 198 N N -0.326 118.382 118.700 0.013 0.000 2.299 198 N HA -0.015 4.725 4.740 0.000 0.000 0.187 198 N C -0.727 174.799 175.510 0.027 0.000 1.099 198 N CA -0.352 52.702 53.050 0.006 0.000 0.867 198 N CB 0.227 38.705 38.487 -0.014 0.000 0.974 198 N HN 0.204 nan 8.380 nan 0.000 0.477 199 Y N 2.303 122.512 120.300 -0.152 0.000 2.486 199 Y HA 0.327 4.877 4.550 -0.000 0.000 0.348 199 Y C 0.297 176.072 175.900 -0.208 0.000 1.000 199 Y CA -1.386 56.581 58.100 -0.222 0.000 1.253 199 Y CB 0.240 38.518 38.460 -0.303 0.000 1.140 199 Y HN -0.024 nan 8.280 nan 0.000 0.526 200 A N 6.127 128.973 122.820 0.044 0.000 2.466 200 A HA 0.022 4.342 4.320 0.000 0.000 0.238 200 A C -1.098 176.472 177.584 -0.023 0.000 1.074 200 A CA -0.276 51.759 52.037 -0.003 0.000 0.774 200 A CB 0.270 19.237 19.000 -0.055 0.000 1.015 200 A HN 0.934 nan 8.150 nan 0.000 0.498 201 W N 0.487 121.810 121.300 0.038 0.000 2.272 201 W HA 0.478 5.138 4.660 -0.000 0.000 0.318 201 W C 0.912 177.155 176.519 -0.460 0.000 1.255 201 W CA 0.466 57.649 57.345 -0.270 0.000 1.200 201 W CB 1.034 30.155 29.460 -0.565 0.000 1.170 201 W HN 0.924 nan 8.180 nan 0.000 0.549 202 G N 1.719 110.317 108.800 -0.336 0.000 2.476 202 G HA2 0.481 4.441 3.960 0.000 0.000 0.286 202 G HA3 0.481 4.441 3.960 0.000 0.000 0.286 202 G C -2.045 172.466 174.900 -0.649 0.000 1.177 202 G CA -0.457 44.131 45.100 -0.853 0.000 0.870 202 G HN 0.450 nan 8.290 nan 0.000 0.528 203 Y N -0.208 120.008 120.300 -0.139 0.000 2.361 203 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 203 Y C 0.427 176.321 175.900 -0.009 0.000 0.965 203 Y CA -0.827 57.250 58.100 -0.039 0.000 1.091 203 Y CB 2.396 40.842 38.460 -0.023 0.000 1.182 203 Y HN 0.497 nan 8.280 nan 0.000 0.450 204 R N 2.273 122.847 120.500 0.123 0.000 2.502 204 R HA 0.513 4.853 4.340 0.000 0.000 0.298 204 R C -0.148 176.201 176.300 0.081 0.000 1.018 204 R CA 0.437 56.593 56.100 0.093 0.000 0.899 204 R CB 1.095 31.437 30.300 0.069 0.000 1.181 204 R HN 0.914 nan 8.270 nan 0.000 0.444 205 E N 2.042 122.287 120.200 0.075 0.000 2.297 205 E HA -0.216 4.134 4.350 0.000 0.000 0.228 205 E C 0.757 177.390 176.600 0.055 0.000 1.213 205 E CA 1.525 57.956 56.400 0.053 0.000 0.712 205 E CB -2.463 27.260 29.700 0.037 0.000 1.202 205 E HN 1.519 nan 8.360 nan 0.000 0.376 206 G N -3.080 105.771 108.800 0.084 0.000 2.196 206 G HA2 0.104 4.064 3.960 0.000 0.000 0.268 206 G HA3 0.104 4.064 3.960 0.000 0.000 0.268 206 G C 0.796 175.776 174.900 0.134 0.000 0.975 206 G CA 1.977 47.131 45.100 0.090 0.000 0.648 206 G HN 2.242 nan 8.290 nan 0.000 0.538 207 K N -0.230 120.230 120.400 0.101 0.000 2.143 207 K HA 0.918 5.239 4.320 0.000 0.000 0.272 207 K C 0.363 176.939 176.600 -0.040 0.000 1.001 207 K CA 0.366 56.667 56.287 0.023 0.000 0.915 207 K CB 1.198 33.683 32.500 -0.025 0.000 1.047 207 K HN 1.865 nan 8.250 nan 0.000 0.458 208 A N 1.321 123.995 122.820 -0.244 0.000 2.354 208 A HA 0.559 4.879 4.320 0.000 0.000 0.281 208 A C 0.233 177.615 177.584 -0.337 0.000 1.174 208 A CA 0.058 51.733 52.037 -0.604 0.000 0.828 208 A CB -0.561 17.828 19.000 -1.018 0.000 1.099 208 A HN 1.746 nan 8.150 nan 0.000 0.516 209 V N 1.175 121.024 119.914 -0.109 0.000 2.789 209 V HA 0.660 4.780 4.120 0.000 0.000 0.311 209 V C -0.607 175.643 176.094 0.261 0.000 1.073 209 V CA -0.779 61.580 62.300 0.100 0.000 0.921 209 V CB 1.209 33.080 31.823 0.080 0.000 1.009 209 V HN 0.928 nan 8.190 nan 0.000 0.426 210 H N 1.118 120.338 119.070 0.251 0.000 2.621 210 H HA 0.648 5.204 4.556 -0.000 0.000 0.360 210 H C -0.397 175.043 175.328 0.186 0.000 1.163 210 H CA -1.027 55.111 56.048 0.150 0.000 1.194 210 H CB 2.328 32.045 29.762 -0.076 0.000 1.649 210 H HN 0.768 nan 8.280 nan 0.000 0.532 211 V N 3.102 123.219 119.914 0.338 0.000 2.599 211 V HA -0.014 4.106 4.120 0.000 0.000 0.300 211 V C -0.037 176.189 176.094 0.221 0.000 1.034 211 V CA 0.154 62.611 62.300 0.262 0.000 1.115 211 V CB 0.392 32.374 31.823 0.266 0.000 0.934 211 V HN 0.856 nan 8.190 nan 0.000 0.485 212 S N 7.954 123.769 115.700 0.191 0.000 2.616 212 S HA 0.650 5.120 4.470 0.000 0.000 0.277 212 S C -2.406 172.286 174.600 0.153 0.000 1.234 212 S CA -1.230 57.061 58.200 0.152 0.000 1.028 212 S CB 1.007 64.278 63.200 0.118 0.000 0.988 212 S HN 0.783 nan 8.310 nan 0.000 0.522 213 P HA 0.512 nan 4.420 nan 0.000 0.270 213 P C 0.001 177.355 177.300 0.090 0.000 1.223 213 P CA -0.088 63.058 63.100 0.077 0.000 0.785 213 P CB 0.149 31.874 31.700 0.042 0.000 0.923 214 G N -0.923 107.917 108.800 0.067 0.000 2.667 214 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 214 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 214 G C -1.308 173.599 174.900 0.011 0.000 1.467 214 G CA -0.302 44.846 45.100 0.079 0.000 0.852 214 G HN 0.525 nan 8.290 nan 0.000 0.521 215 A N 0.882 123.699 122.820 -0.005 0.000 2.540 215 A HA 0.527 4.847 4.320 0.000 0.000 0.239 215 A C 1.479 179.031 177.584 -0.053 0.000 1.061 215 A CA 0.768 52.784 52.037 -0.035 0.000 0.758 215 A CB -0.416 18.561 19.000 -0.038 0.000 0.991 215 A HN 1.838 nan 8.150 nan 0.000 0.502 216 L N 0.401 121.558 121.223 -0.110 0.000 4.001 216 L HA -0.328 4.012 4.340 0.000 0.000 0.413 216 L C 1.139 177.817 176.870 -0.320 0.000 1.185 216 L CA 0.673 55.403 54.840 -0.184 0.000 0.963 216 L CB -1.901 40.110 42.059 -0.079 0.000 1.976 216 L HN 1.006 nan 8.230 nan 0.000 0.939 217 D N 0.198 120.356 120.400 -0.403 0.000 2.097 217 D HA -0.131 4.509 4.640 0.000 0.000 0.197 217 D C 1.993 177.883 176.300 -0.684 0.000 0.984 217 D CA 1.393 54.874 54.000 -0.864 0.000 0.826 217 D CB -0.134 40.291 40.800 -0.625 0.000 0.973 217 D HN 0.417 nan 8.370 nan 0.000 0.460 218 A N 0.815 123.397 122.820 -0.396 0.000 1.892 218 A HA -0.259 4.061 4.320 0.000 0.000 0.218 218 A C 2.140 179.528 177.584 -0.327 0.000 1.188 218 A CA 2.162 54.051 52.037 -0.247 0.000 0.631 218 A CB -0.801 18.135 19.000 -0.108 0.000 0.822 218 A HN 0.238 nan 8.150 nan 0.000 0.447 219 E N -0.566 119.239 120.200 -0.658 0.000 2.152 219 E HA 0.113 4.463 4.350 0.000 0.000 0.192 219 E C 1.965 178.406 176.600 -0.265 0.000 0.983 219 E CA 1.281 57.202 56.400 -0.799 0.000 0.818 219 E CB -0.219 28.971 29.700 -0.850 0.000 0.758 219 E HN 0.613 nan 8.360 nan 0.000 0.467 220 A N -0.527 122.160 122.820 -0.222 0.000 2.055 220 A HA 0.116 4.436 4.320 0.000 0.000 0.205 220 A C 0.791 178.469 177.584 0.156 0.000 1.235 220 A CA 0.534 52.575 52.037 0.006 0.000 0.822 220 A CB 0.062 19.130 19.000 0.114 0.000 0.903 220 A HN 0.398 nan 8.150 nan 0.000 0.473 221 Y N -4.216 116.102 120.300 0.031 0.000 2.998 221 Y HA 0.478 5.028 4.550 0.000 0.000 0.264 221 Y C 0.843 176.763 175.900 0.034 0.000 1.092 221 Y CA -0.349 57.783 58.100 0.055 0.000 1.247 221 Y CB -0.368 38.131 38.460 0.066 0.000 1.283 221 Y HN -0.004 nan 8.280 nan 0.000 0.605 222 G N 0.670 109.412 108.800 -0.096 0.000 3.126 222 G HA2 0.336 4.296 3.960 0.000 0.000 0.224 222 G HA3 0.336 4.296 3.960 0.000 0.000 0.224 222 G C -0.187 174.677 174.900 -0.061 0.000 1.142 222 G CA 0.111 45.146 45.100 -0.108 0.000 0.759 222 G HN 0.113 nan 8.290 nan 0.000 0.550 223 V N 0.708 120.590 119.914 -0.054 0.000 2.583 223 V HA 0.395 4.515 4.120 0.000 0.000 0.287 223 V C -0.209 175.775 176.094 -0.182 0.000 1.051 223 V CA -0.356 61.854 62.300 -0.150 0.000 1.010 223 V CB 1.292 32.938 31.823 -0.295 0.000 0.988 223 V HN 0.129 nan 8.190 nan 0.000 0.478 224 K N 2.461 122.709 120.400 -0.253 0.000 2.259 224 K HA 0.803 5.123 4.320 0.000 0.000 0.252 224 K C -0.515 175.928 176.600 -0.261 0.000 0.936 224 K CA -0.195 55.923 56.287 -0.282 0.000 0.810 224 K CB 2.050 34.265 32.500 -0.475 0.000 1.143 224 K HN 0.723 nan 8.250 nan 0.000 0.427 225 S N 0.059 115.673 115.700 -0.144 0.000 2.615 225 S HA 0.581 5.051 4.470 0.000 0.000 0.269 225 S C -1.320 173.329 174.600 0.082 0.000 1.161 225 S CA -0.729 57.408 58.200 -0.105 0.000 0.817 225 S CB 1.031 64.132 63.200 -0.166 0.000 1.131 225 S HN 0.682 nan 8.310 nan 0.000 0.467 226 T N 0.143 114.747 114.554 0.083 0.000 2.944 226 T HA 0.542 4.892 4.350 0.000 0.000 0.284 226 T C 1.232 176.044 174.700 0.186 0.000 1.010 226 T CA -0.555 61.645 62.100 0.166 0.000 1.025 226 T CB 0.897 69.803 68.868 0.064 0.000 1.079 226 T HN 0.435 nan 8.240 nan 0.000 0.516 227 I N 0.814 121.515 120.570 0.219 0.000 2.361 227 I HA -0.052 4.118 4.170 0.000 0.000 0.251 227 I C 2.316 178.570 176.117 0.229 0.000 1.133 227 I CA 1.503 62.937 61.300 0.224 0.000 1.413 227 I CB -0.534 37.619 38.000 0.255 0.000 1.073 227 I HN 0.830 nan 8.210 nan 0.000 0.424 228 E N -0.110 120.122 120.200 0.054 0.000 2.072 228 E HA -0.201 4.149 4.350 0.000 0.000 0.190 228 E C 1.697 178.390 176.600 0.155 0.000 0.982 228 E CA 1.340 57.768 56.400 0.047 0.000 0.803 228 E CB -0.147 29.471 29.700 -0.137 0.000 0.755 228 E HN 0.468 nan 8.360 nan 0.000 0.453 229 D N 0.292 120.761 120.400 0.115 0.000 2.117 229 D HA -0.130 4.510 4.640 0.000 0.000 0.197 229 D C 1.851 178.273 176.300 0.203 0.000 0.987 229 D CA 0.939 55.006 54.000 0.112 0.000 0.829 229 D CB -0.036 40.766 40.800 0.003 0.000 0.961 229 D HN 0.066 nan 8.370 nan 0.000 0.460 230 M N 0.445 120.183 119.600 0.229 0.000 2.159 230 M HA -0.037 4.443 4.480 0.000 0.000 0.263 230 M C 2.262 178.752 176.300 0.318 0.000 1.063 230 M CA 0.813 56.308 55.300 0.324 0.000 1.110 230 M CB -1.167 31.605 32.600 0.287 0.000 1.374 230 M HN -0.009 nan 8.290 nan 0.000 0.411 231 A N 0.136 123.118 122.820 0.270 0.000 1.908 231 A HA -0.183 4.137 4.320 0.000 0.000 0.218 231 A C 2.367 180.029 177.584 0.130 0.000 1.181 231 A CA 1.598 53.750 52.037 0.191 0.000 0.627 231 A CB -0.587 18.550 19.000 0.227 0.000 0.818 231 A HN 0.463 nan 8.150 nan 0.000 0.445 232 R N -1.796 118.806 120.500 0.170 0.000 2.075 232 R HA -0.162 4.178 4.340 0.000 0.000 0.232 232 R C 2.169 178.568 176.300 0.166 0.000 1.126 232 R CA 1.313 57.491 56.100 0.130 0.000 0.963 232 R CB -0.453 29.930 30.300 0.137 0.000 0.858 232 R HN 0.850 nan 8.270 nan 0.000 0.435 233 W N 1.165 122.492 121.300 0.045 0.000 2.304 233 W HA -0.301 4.359 4.660 0.001 0.000 0.315 233 W C 1.592 178.051 176.519 -0.100 0.000 1.233 233 W CA 1.530 58.893 57.345 0.031 0.000 1.261 233 W CB -0.087 29.449 29.460 0.127 0.000 1.150 233 W HN -0.067 nan 8.180 nan 0.000 0.494 234 V N 0.934 120.761 119.914 -0.144 0.000 2.358 234 V HA -0.326 3.794 4.120 0.000 0.000 0.246 234 V C 2.395 178.157 176.094 -0.553 0.000 1.047 234 V CA 2.214 64.225 62.300 -0.481 0.000 1.035 234 V CB -1.022 30.663 31.823 -0.230 0.000 0.658 234 V HN 0.243 nan 8.190 nan 0.000 0.452 235 Q N 0.038 119.664 119.800 -0.290 0.000 2.077 235 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 235 Q C 2.464 178.284 176.000 -0.300 0.000 0.989 235 Q CA 2.233 57.885 55.803 -0.251 0.000 0.853 235 Q CB -0.345 28.316 28.738 -0.128 0.000 0.907 235 Q HN 0.637 nan 8.270 nan 0.000 0.418 236 S N 0.899 116.431 115.700 -0.281 0.000 2.368 236 S HA -0.086 4.384 4.470 0.000 0.000 0.224 236 S C 1.578 175.928 174.600 -0.417 0.000 1.029 236 S CA 0.974 59.016 58.200 -0.264 0.000 0.988 236 S CB -0.242 62.869 63.200 -0.148 0.000 0.838 236 S HN 0.366 nan 8.310 nan 0.000 0.462 237 N N 1.388 119.667 118.700 -0.701 0.000 2.244 237 N HA 0.061 4.801 4.740 0.000 0.000 0.183 237 N C 1.668 176.700 175.510 -0.796 0.000 1.016 237 N CA 0.686 53.226 53.050 -0.849 0.000 0.866 237 N CB -0.269 37.430 38.487 -1.314 0.000 0.980 237 N HN 0.330 nan 8.380 nan 0.000 0.430 238 L N 0.909 121.641 121.223 -0.819 0.000 2.056 238 L HA -0.103 4.237 4.340 0.000 0.000 0.207 238 L C 0.678 177.380 176.870 -0.280 0.000 1.078 238 L CA 1.130 55.674 54.840 -0.493 0.000 0.749 238 L CB -0.001 41.817 42.059 -0.401 0.000 0.901 238 L HN 0.181 nan 8.230 nan 0.000 0.433 239 K N -1.121 119.122 120.400 -0.262 0.000 2.752 239 K HA 0.275 4.596 4.320 0.000 0.000 0.199 239 K C -2.481 174.026 176.600 -0.155 0.000 1.069 239 K CA -1.442 54.740 56.287 -0.175 0.000 1.033 239 K CB 1.240 33.656 32.500 -0.140 0.000 1.229 239 K HN -0.178 nan 8.250 nan 0.000 0.572 240 P HA -0.140 nan 4.420 nan 0.000 0.220 240 P C 1.266 178.521 177.300 -0.075 0.000 1.148 240 P CA 0.752 63.784 63.100 -0.114 0.000 0.803 240 P CB 0.200 31.838 31.700 -0.103 0.000 0.782 241 L N -0.195 120.986 121.223 -0.071 0.000 2.191 241 L HA -0.137 4.203 4.340 0.000 0.000 0.212 241 L C 1.808 178.649 176.870 -0.050 0.000 1.103 241 L CA 1.364 56.172 54.840 -0.053 0.000 0.769 241 L CB -1.128 40.900 42.059 -0.051 0.000 0.908 241 L HN -0.063 nan 8.230 nan 0.000 0.438 242 D N -0.031 120.333 120.400 -0.060 0.000 2.350 242 D HA -0.020 4.620 4.640 0.000 0.000 0.216 242 D C 0.703 176.978 176.300 -0.042 0.000 0.968 242 D CA 0.657 54.625 54.000 -0.052 0.000 0.894 242 D CB 0.062 40.825 40.800 -0.063 0.000 0.909 242 D HN 0.074 nan 8.370 nan 0.000 0.520 243 I N 1.470 122.015 120.570 -0.040 0.000 2.441 243 I HA 0.010 4.180 4.170 0.000 0.000 0.287 243 I C 1.443 177.549 176.117 -0.017 0.000 1.049 243 I CA -0.272 61.013 61.300 -0.024 0.000 1.381 243 I CB 0.742 38.731 38.000 -0.019 0.000 1.409 243 I HN -0.176 nan 8.210 nan 0.000 0.523 244 N N 3.530 122.223 118.700 -0.011 0.000 2.250 244 N HA -0.084 4.656 4.740 0.000 0.000 0.181 244 N C 0.120 175.626 175.510 -0.008 0.000 1.017 244 N CA 0.673 53.716 53.050 -0.011 0.000 0.866 244 N CB 0.112 38.593 38.487 -0.010 0.000 0.985 244 N HN 0.533 nan 8.380 nan 0.000 0.429 245 E N 0.871 121.069 120.200 -0.003 0.000 2.265 245 E HA 0.171 4.521 4.350 0.000 0.000 0.272 245 E C 1.148 177.747 176.600 -0.001 0.000 1.067 245 E CA 0.019 56.418 56.400 -0.002 0.000 0.900 245 E CB 0.625 30.326 29.700 0.001 0.000 1.017 245 E HN 0.244 nan 8.360 nan 0.000 0.431 246 K N 2.371 122.769 120.400 -0.003 0.000 2.057 246 K HA -0.170 4.151 4.320 0.000 0.000 0.207 246 K C 2.019 178.620 176.600 0.003 0.000 1.049 246 K CA 2.191 58.476 56.287 -0.003 0.000 0.931 246 K CB -1.371 31.127 32.500 -0.004 0.000 0.714 246 K HN 0.674 nan 8.250 nan 0.000 0.440 247 T N -0.701 113.855 114.554 0.004 0.000 2.857 247 T HA -0.062 4.288 4.350 0.000 0.000 0.266 247 T C 2.005 176.717 174.700 0.020 0.000 1.048 247 T CA 1.183 63.288 62.100 0.010 0.000 1.139 247 T CB -0.245 68.625 68.868 0.003 0.000 0.874 247 T HN 0.172 nan 8.240 nan 0.000 0.455 248 L N 1.565 122.801 121.223 0.021 0.000 2.017 248 L HA -0.038 4.302 4.340 0.000 0.000 0.208 248 L C 2.843 179.735 176.870 0.036 0.000 1.073 248 L CA 1.994 56.859 54.840 0.040 0.000 0.745 248 L CB -1.182 40.903 42.059 0.044 0.000 0.894 248 L HN 0.435 nan 8.230 nan 0.000 0.432 249 Q N -0.963 118.846 119.800 0.015 0.000 2.077 249 Q HA -0.306 4.035 4.340 0.000 0.000 0.206 249 Q C 2.155 178.158 176.000 0.005 0.000 0.989 249 Q CA 2.448 58.251 55.803 -0.001 0.000 0.853 249 Q CB -0.140 28.591 28.738 -0.010 0.000 0.907 249 Q HN 0.686 nan 8.270 nan 0.000 0.418 250 Q N -0.599 119.209 119.800 0.014 0.000 2.079 250 Q HA -0.069 4.272 4.340 0.000 0.000 0.200 250 Q C 2.112 178.140 176.000 0.047 0.000 0.974 250 Q CA 1.107 56.924 55.803 0.023 0.000 0.840 250 Q CB -0.333 28.418 28.738 0.022 0.000 0.898 250 Q HN 0.584 nan 8.270 nan 0.000 0.430 251 G N 1.389 110.225 108.800 0.060 0.000 2.513 251 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 251 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 251 G C 1.398 176.369 174.900 0.117 0.000 1.160 251 G CA 1.169 46.325 45.100 0.094 0.000 0.767 251 G HN 0.263 nan 8.290 nan 0.000 0.571 252 I N 0.163 120.783 120.570 0.084 0.000 2.226 252 I HA -0.205 3.965 4.170 0.000 0.000 0.245 252 I C 3.041 179.192 176.117 0.057 0.000 1.100 252 I CA 1.340 62.679 61.300 0.065 0.000 1.374 252 I CB -0.236 37.742 38.000 -0.037 0.000 1.057 252 I HN 0.225 nan 8.210 nan 0.000 0.413 253 Q N 0.188 120.005 119.800 0.028 0.000 2.167 253 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 253 Q C 2.317 178.350 176.000 0.056 0.000 0.970 253 Q CA 1.190 57.002 55.803 0.016 0.000 0.855 253 Q CB -0.025 28.709 28.738 -0.007 0.000 0.911 253 Q HN 0.535 nan 8.270 nan 0.000 0.438 254 L N -0.326 120.957 121.223 0.100 0.000 2.109 254 L HA -0.099 4.241 4.340 0.000 0.000 0.207 254 L C 2.379 179.411 176.870 0.270 0.000 1.086 254 L CA 0.796 55.736 54.840 0.166 0.000 0.760 254 L CB -0.460 41.702 42.059 0.171 0.000 0.910 254 L HN 0.197 nan 8.230 nan 0.000 0.437 255 A N -0.636 122.340 122.820 0.260 0.000 2.015 255 A HA -0.176 4.144 4.320 0.000 0.000 0.219 255 A C 2.037 179.856 177.584 0.391 0.000 1.163 255 A CA 1.132 53.377 52.037 0.347 0.000 0.646 255 A CB -0.255 18.979 19.000 0.391 0.000 0.806 255 A HN 0.495 nan 8.150 nan 0.000 0.448 256 Q N 0.249 120.193 119.800 0.240 0.000 2.360 256 Q HA 0.162 4.503 4.340 0.000 0.000 0.202 256 Q C -0.094 175.933 176.000 0.046 0.000 0.915 256 Q CA -0.264 55.616 55.803 0.128 0.000 0.943 256 Q CB 0.334 29.066 28.738 -0.009 0.000 1.064 256 Q HN 0.518 nan 8.270 nan 0.000 0.511 257 S N 1.041 116.754 115.700 0.021 0.000 2.585 257 S HA 0.236 4.706 4.470 0.000 0.000 0.273 257 S C 0.082 174.511 174.600 -0.285 0.000 1.339 257 S CA -0.254 57.812 58.200 -0.223 0.000 1.028 257 S CB 0.653 63.592 63.200 -0.436 0.000 0.906 257 S HN 0.224 nan 8.310 nan 0.000 0.528 258 R N 1.207 121.487 120.500 -0.367 0.000 2.215 258 R HA 0.269 4.610 4.340 0.000 0.000 0.337 258 R C -0.399 175.710 176.300 -0.318 0.000 1.010 258 R CA -0.151 55.837 56.100 -0.187 0.000 0.871 258 R CB 0.373 30.540 30.300 -0.221 0.000 1.134 258 R HN 0.698 nan 8.270 nan 0.000 0.477 259 Y N 0.494 120.776 120.300 -0.030 0.000 2.479 259 Y HA 0.146 4.696 4.550 0.000 0.000 0.283 259 Y C 0.167 175.734 175.900 -0.555 0.000 1.109 259 Y CA 0.186 58.093 58.100 -0.322 0.000 1.239 259 Y CB 0.526 38.785 38.460 -0.335 0.000 1.108 259 Y HN 0.437 nan 8.280 nan 0.000 0.548 260 W N 0.110 121.584 121.300 0.290 0.000 3.032 260 W HA 0.553 5.213 4.660 -0.000 0.000 0.335 260 W C -0.832 175.815 176.519 0.214 0.000 1.154 260 W CA -0.958 56.516 57.345 0.216 0.000 1.204 260 W CB 1.221 30.789 29.460 0.181 0.000 1.416 260 W HN -0.438 nan 8.180 nan 0.000 0.521 261 Q N 1.467 121.481 119.800 0.357 0.000 2.333 261 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 261 Q C -1.177 174.858 176.000 0.057 0.000 1.012 261 Q CA -0.412 55.449 55.803 0.097 0.000 0.824 261 Q CB 2.267 31.015 28.738 0.017 0.000 1.290 261 Q HN 0.434 nan 8.270 nan 0.000 0.449 262 T N 2.941 117.472 114.554 -0.037 0.000 2.930 262 T HA 0.584 4.934 4.350 0.000 0.000 0.313 262 T C 0.354 174.998 174.700 -0.092 0.000 1.019 262 T CA 0.740 62.818 62.100 -0.035 0.000 1.004 262 T CB 0.459 69.325 68.868 -0.003 0.000 0.987 262 T HN 1.000 nan 8.240 nan 0.000 0.456 263 G N 5.517 114.262 108.800 -0.092 0.000 2.565 263 G HA2 -0.316 3.644 3.960 0.000 0.000 0.295 263 G HA3 -0.316 3.644 3.960 0.000 0.000 0.295 263 G C 0.437 175.240 174.900 -0.161 0.000 1.165 263 G CA 0.749 45.788 45.100 -0.102 0.000 0.977 263 G HN 0.897 nan 8.290 nan 0.000 0.546 264 D N 0.402 120.708 120.400 -0.156 0.000 2.340 264 D HA 0.280 4.920 4.640 0.000 0.000 0.217 264 D C 1.095 177.242 176.300 -0.254 0.000 1.081 264 D CA 0.274 54.162 54.000 -0.186 0.000 0.842 264 D CB 0.062 40.797 40.800 -0.108 0.000 0.934 264 D HN 0.519 nan 8.370 nan 0.000 0.511 265 M N 0.806 120.247 119.600 -0.265 0.000 2.404 265 M HA 0.382 4.862 4.480 0.000 0.000 0.338 265 M C -1.645 174.486 176.300 -0.283 0.000 1.150 265 M CA -0.631 54.588 55.300 -0.135 0.000 1.016 265 M CB 1.599 34.208 32.600 0.014 0.000 1.672 265 M HN -0.180 nan 8.290 nan 0.000 0.448 266 Y N 1.772 122.181 120.300 0.182 0.000 2.393 266 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 266 Y C -0.308 175.754 175.900 0.270 0.000 0.988 266 Y CA -0.757 57.464 58.100 0.202 0.000 1.078 266 Y CB 1.590 40.138 38.460 0.146 0.000 1.203 266 Y HN 0.532 nan 8.280 nan 0.000 0.453 267 Q N 1.942 122.027 119.800 0.474 0.000 2.331 267 Q HA 0.535 4.875 4.340 0.000 0.000 0.257 267 Q C 0.012 176.312 176.000 0.499 0.000 0.957 267 Q CA -0.245 55.839 55.803 0.468 0.000 0.923 267 Q CB 1.153 30.183 28.738 0.486 0.000 1.212 267 Q HN 0.893 nan 8.270 nan 0.000 0.443 268 G N 2.791 111.859 108.800 0.448 0.000 2.641 268 G HA2 0.441 4.401 3.960 0.000 0.000 0.239 268 G HA3 0.441 4.401 3.960 0.000 0.000 0.239 268 G C -0.833 174.243 174.900 0.293 0.000 1.402 268 G CA -0.788 44.597 45.100 0.476 0.000 1.046 268 G HN 0.601 nan 8.290 nan 0.000 0.565 269 L N 1.192 122.558 121.223 0.238 0.000 2.288 269 L HA 0.428 4.768 4.340 0.000 0.000 0.283 269 L C 1.409 178.332 176.870 0.090 0.000 1.072 269 L CA 0.464 55.320 54.840 0.028 0.000 0.862 269 L CB 0.369 42.437 42.059 0.014 0.000 1.245 269 L HN 1.041 nan 8.230 nan 0.000 0.432 270 G N 2.220 111.044 108.800 0.040 0.000 4.655 270 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 270 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 270 G C 0.024 174.979 174.900 0.092 0.000 1.403 270 G CA -0.162 44.961 45.100 0.038 0.000 0.931 270 G HN 0.521 nan 8.290 nan 0.000 0.654 271 W N 2.539 123.973 121.300 0.224 0.000 2.170 271 W HA 0.541 5.201 4.660 0.000 0.000 0.342 271 W C 0.868 177.532 176.519 0.242 0.000 1.294 271 W CA -0.054 57.417 57.345 0.209 0.000 1.246 271 W CB 0.352 29.911 29.460 0.164 0.000 1.156 271 W HN 0.363 nan 8.180 nan 0.000 0.572 272 E N 1.708 122.245 120.200 0.562 0.000 2.256 272 E HA 0.607 4.957 4.350 0.000 0.000 0.267 272 E C -0.838 176.075 176.600 0.522 0.000 0.892 272 E CA -1.181 55.518 56.400 0.498 0.000 0.775 272 E CB 1.798 31.764 29.700 0.442 0.000 1.207 272 E HN 0.196 nan 8.360 nan 0.000 0.420 273 M N 1.801 121.664 119.600 0.439 0.000 2.550 273 M HA 0.465 4.945 4.480 0.000 0.000 0.292 273 M C -1.589 174.951 176.300 0.401 0.000 1.221 273 M CA -0.371 55.133 55.300 0.341 0.000 0.873 273 M CB 1.808 34.538 32.600 0.218 0.000 1.727 273 M HN 0.291 nan 8.290 nan 0.000 0.459 274 L N 0.593 122.018 121.223 0.337 0.000 2.371 274 L HA 0.566 4.906 4.340 0.000 0.000 0.262 274 L C -0.834 176.220 176.870 0.306 0.000 1.006 274 L CA -0.730 54.304 54.840 0.323 0.000 0.818 274 L CB 1.836 43.979 42.059 0.140 0.000 1.354 274 L HN 0.544 nan 8.230 nan 0.000 0.415 275 D N 0.846 121.422 120.400 0.293 0.000 2.455 275 D HA -0.051 4.589 4.640 0.000 0.000 0.241 275 D C -0.777 175.663 176.300 0.233 0.000 1.138 275 D CA 0.227 54.356 54.000 0.215 0.000 0.877 275 D CB 0.951 41.846 40.800 0.158 0.000 1.187 275 D HN 0.355 nan 8.370 nan 0.000 0.451 276 W N 4.443 125.803 121.300 0.100 0.000 2.390 276 W HA 0.265 4.925 4.660 0.000 0.000 0.312 276 W C -2.249 174.322 176.519 0.086 0.000 1.123 276 W CA -1.756 55.663 57.345 0.123 0.000 1.202 276 W CB 0.982 30.529 29.460 0.145 0.000 1.251 276 W HN 0.246 nan 8.180 nan 0.000 0.511 277 P HA 0.172 nan 4.420 nan 0.000 0.274 277 P C -0.984 175.968 177.300 -0.580 0.000 1.231 277 P CA -0.227 62.057 63.100 -1.361 0.000 0.790 277 P CB 2.243 33.339 31.700 -1.008 0.000 0.951 278 V N 1.745 121.336 119.914 -0.538 0.000 2.850 278 V HA 0.351 4.471 4.120 0.000 0.000 0.315 278 V C -0.104 175.709 176.094 -0.468 0.000 1.064 278 V CA -1.005 61.088 62.300 -0.344 0.000 0.979 278 V CB 1.644 33.300 31.823 -0.278 0.000 1.039 278 V HN 0.652 nan 8.190 nan 0.000 0.452 279 N N 5.706 124.157 118.700 -0.415 0.000 2.406 279 N HA 0.350 5.090 4.740 0.000 0.000 0.251 279 N C -1.797 173.338 175.510 -0.625 0.000 1.069 279 N CA -1.859 50.924 53.050 -0.445 0.000 0.947 279 N CB 1.762 40.075 38.487 -0.290 0.000 1.111 279 N HN 0.422 nan 8.380 nan 0.000 0.497 280 P HA -0.095 nan 4.420 nan 0.000 0.218 280 P C 0.547 177.482 177.300 -0.609 0.000 1.149 280 P CA 1.030 63.462 63.100 -1.114 0.000 0.817 280 P CB 0.487 31.180 31.700 -1.678 0.000 0.785 281 D N -0.434 119.707 120.400 -0.432 0.000 2.149 281 D HA -0.135 4.505 4.640 0.000 0.000 0.198 281 D C 2.114 178.275 176.300 -0.232 0.000 0.990 281 D CA 1.285 55.123 54.000 -0.271 0.000 0.839 281 D CB -0.476 40.201 40.800 -0.205 0.000 0.948 281 D HN 0.163 nan 8.370 nan 0.000 0.460 282 S N 0.821 116.369 115.700 -0.255 0.000 2.343 282 S HA -0.144 4.326 4.470 0.000 0.000 0.219 282 S C 2.319 176.815 174.600 -0.174 0.000 1.033 282 S CA 1.394 59.477 58.200 -0.197 0.000 1.014 282 S CB -0.346 62.732 63.200 -0.203 0.000 0.915 282 S HN 0.384 nan 8.310 nan 0.000 0.435 283 I N -0.308 120.112 120.570 -0.250 0.000 2.226 283 I HA -0.115 4.055 4.170 0.000 0.000 0.245 283 I C 2.195 178.259 176.117 -0.089 0.000 1.100 283 I CA 1.637 62.836 61.300 -0.168 0.000 1.374 283 I CB -0.683 37.103 38.000 -0.356 0.000 1.057 283 I HN 0.287 nan 8.210 nan 0.000 0.413 284 I N 1.887 122.357 120.570 -0.165 0.000 2.133 284 I HA -0.241 3.929 4.170 0.000 0.000 0.238 284 I C 2.432 178.495 176.117 -0.089 0.000 1.074 284 I CA 1.594 62.823 61.300 -0.119 0.000 1.342 284 I CB -0.742 37.172 38.000 -0.143 0.000 1.053 284 I HN 0.309 nan 8.210 nan 0.000 0.404 285 N N 1.198 119.839 118.700 -0.099 0.000 2.188 285 N HA -0.106 4.634 4.740 0.000 0.000 0.184 285 N C 1.924 177.397 175.510 -0.062 0.000 1.018 285 N CA 1.555 54.559 53.050 -0.077 0.000 0.858 285 N CB -0.782 37.656 38.487 -0.081 0.000 0.989 285 N HN 0.429 nan 8.380 nan 0.000 0.426 286 G N 0.660 109.424 108.800 -0.059 0.000 2.462 286 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 286 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 286 G C 1.624 176.509 174.900 -0.025 0.000 1.121 286 G CA 1.365 46.445 45.100 -0.034 0.000 0.758 286 G HN 0.519 nan 8.290 nan 0.000 0.559 287 S N -0.368 115.319 115.700 -0.022 0.000 2.527 287 S HA 0.031 4.502 4.470 0.000 0.000 0.222 287 S C 0.804 175.359 174.600 -0.075 0.000 0.985 287 S CA 0.038 58.213 58.200 -0.041 0.000 0.921 287 S CB 0.007 63.186 63.200 -0.035 0.000 0.772 287 S HN 0.293 nan 8.310 nan 0.000 0.529 288 D N 2.246 122.607 120.400 -0.065 0.000 2.493 288 D HA 0.042 4.682 4.640 0.000 0.000 0.240 288 D C 0.441 176.702 176.300 -0.065 0.000 1.142 288 D CA 0.132 54.095 54.000 -0.061 0.000 0.872 288 D CB 0.496 41.267 40.800 -0.048 0.000 1.173 288 D HN 0.095 nan 8.370 nan 0.000 0.467 289 N N 3.394 122.057 118.700 -0.062 0.000 2.289 289 N HA -0.181 4.559 4.740 0.000 0.000 0.184 289 N C 1.725 177.209 175.510 -0.043 0.000 1.016 289 N CA 1.392 54.404 53.050 -0.063 0.000 0.872 289 N CB -0.247 38.212 38.487 -0.046 0.000 0.973 289 N HN 0.621 nan 8.380 nan 0.000 0.433 290 K N 1.042 121.423 120.400 -0.032 0.000 2.103 290 K HA -0.064 4.256 4.320 0.000 0.000 0.207 290 K C 2.077 178.662 176.600 -0.026 0.000 1.048 290 K CA 1.298 57.572 56.287 -0.021 0.000 0.930 290 K CB -0.696 31.793 32.500 -0.019 0.000 0.716 290 K HN 0.257 nan 8.250 nan 0.000 0.444 291 I N -0.721 119.826 120.570 -0.040 0.000 2.729 291 I HA 0.059 4.229 4.170 0.000 0.000 0.256 291 I C 2.952 179.034 176.117 -0.058 0.000 1.115 291 I CA 0.703 61.977 61.300 -0.043 0.000 1.446 291 I CB 0.063 38.037 38.000 -0.044 0.000 1.176 291 I HN 0.305 nan 8.210 nan 0.000 0.446 292 A N 0.977 123.745 122.820 -0.088 0.000 1.978 292 A HA -0.104 4.216 4.320 0.000 0.000 0.220 292 A C 2.077 179.558 177.584 -0.171 0.000 1.170 292 A CA 1.407 53.351 52.037 -0.155 0.000 0.636 292 A CB -0.670 18.198 19.000 -0.220 0.000 0.810 292 A HN 0.436 nan 8.150 nan 0.000 0.448 293 L N -1.074 120.093 121.223 -0.093 0.000 2.607 293 L HA 0.292 4.632 4.340 0.000 0.000 0.228 293 L C 0.997 177.886 176.870 0.031 0.000 1.123 293 L CA -0.093 54.739 54.840 -0.013 0.000 0.890 293 L CB -0.284 41.782 42.059 0.013 0.000 1.103 293 L HN 0.360 nan 8.230 nan 0.000 0.468 294 A N 0.623 123.448 122.820 0.007 0.000 2.293 294 A HA 0.725 5.045 4.320 0.000 0.000 0.302 294 A C 0.384 177.971 177.584 0.006 0.000 1.119 294 A CA -0.306 51.744 52.037 0.022 0.000 0.823 294 A CB 0.671 19.672 19.000 0.002 0.000 1.097 294 A HN 0.177 nan 8.150 nan 0.000 0.491 295 A N 1.848 124.674 122.820 0.011 0.000 2.511 295 A HA 0.531 4.851 4.320 0.000 0.000 0.242 295 A C 0.506 177.991 177.584 -0.164 0.000 1.069 295 A CA 0.205 52.169 52.037 -0.122 0.000 0.763 295 A CB 0.062 18.920 19.000 -0.238 0.000 1.001 295 A HN 0.795 nan 8.150 nan 0.000 0.498 296 R N 2.214 122.587 120.500 -0.212 0.000 2.673 296 R HA 0.432 4.772 4.340 0.000 0.000 0.281 296 R C -3.008 173.159 176.300 -0.221 0.000 0.991 296 R CA -1.932 54.064 56.100 -0.173 0.000 0.896 296 R CB 2.381 32.624 30.300 -0.095 0.000 1.201 296 R HN 0.535 nan 8.270 nan 0.000 0.457 297 P HA 0.035 nan 4.420 nan 0.000 0.271 297 P C -0.378 176.865 177.300 -0.096 0.000 1.216 297 P CA -0.178 62.819 63.100 -0.172 0.000 0.771 297 P CB 0.876 32.506 31.700 -0.117 0.000 0.864 298 V N 0.296 120.163 119.914 -0.079 0.000 2.628 298 V HA 0.537 4.657 4.120 0.000 0.000 0.306 298 V C -0.008 176.199 176.094 0.189 0.000 1.045 298 V CA -1.130 61.205 62.300 0.059 0.000 0.905 298 V CB 1.926 33.760 31.823 0.017 0.000 0.997 298 V HN 0.426 nan 8.190 nan 0.000 0.436 299 K N 3.121 123.670 120.400 0.247 0.000 2.211 299 K HA 0.716 5.036 4.320 0.000 0.000 0.275 299 K C 0.210 177.039 176.600 0.382 0.000 1.024 299 K CA -0.275 56.164 56.287 0.255 0.000 0.887 299 K CB 1.391 33.979 32.500 0.148 0.000 1.084 299 K HN 1.153 nan 8.250 nan 0.000 0.463 300 A N 5.176 128.203 122.820 0.346 0.000 2.520 300 A HA 0.171 4.491 4.320 0.000 0.000 0.245 300 A C -0.032 177.516 177.584 -0.060 0.000 1.072 300 A CA -0.049 51.983 52.037 -0.007 0.000 0.761 300 A CB -0.231 18.747 19.000 -0.037 0.000 1.004 300 A HN 0.793 nan 8.150 nan 0.000 0.499 301 I N 2.845 123.303 120.570 -0.188 0.000 2.287 301 I HA 0.188 4.358 4.170 0.000 0.000 0.290 301 I C -0.045 175.977 176.117 -0.158 0.000 1.069 301 I CA 0.250 61.482 61.300 -0.113 0.000 1.237 301 I CB 1.120 39.073 38.000 -0.079 0.000 1.418 301 I HN 0.528 nan 8.210 nan 0.000 0.481 302 T N 6.674 121.170 114.554 -0.096 0.000 2.874 302 T HA 0.409 4.759 4.350 0.000 0.000 0.321 302 T C -1.720 172.944 174.700 -0.061 0.000 1.075 302 T CA -0.969 61.083 62.100 -0.081 0.000 0.966 302 T CB 0.555 69.395 68.868 -0.045 0.000 1.001 302 T HN 0.436 nan 8.240 nan 0.000 0.476 303 P HA 0.528 nan 4.420 nan 0.000 0.280 303 P C -3.039 174.171 177.300 -0.150 0.000 1.272 303 P CA -2.144 60.898 63.100 -0.097 0.000 0.819 303 P CB 0.041 31.698 31.700 -0.072 0.000 1.122 304 P HA 0.049 nan 4.420 nan 0.000 0.264 304 P C -0.282 176.847 177.300 -0.285 0.000 1.183 304 P CA 0.473 63.362 63.100 -0.352 0.000 0.763 304 P CB -0.106 31.223 31.700 -0.619 0.000 0.807 305 T N 5.824 120.212 114.554 -0.276 0.000 2.870 305 T HA 0.235 4.585 4.350 0.000 0.000 0.300 305 T C -2.090 172.465 174.700 -0.242 0.000 0.989 305 T CA -0.959 61.006 62.100 -0.226 0.000 1.139 305 T CB -0.182 68.546 68.868 -0.233 0.000 0.920 305 T HN 0.281 nan 8.240 nan 0.000 0.537 306 P HA 0.260 nan 4.420 nan 0.000 0.272 306 P C -0.524 176.697 177.300 -0.132 0.000 1.230 306 P CA -0.648 62.366 63.100 -0.144 0.000 0.788 306 P CB 0.269 31.909 31.700 -0.100 0.000 0.949 307 A N 1.968 124.727 122.820 -0.102 0.000 2.573 307 A HA -0.003 4.317 4.320 0.000 0.000 0.266 307 A C 0.259 177.787 177.584 -0.093 0.000 1.007 307 A CA 0.354 52.338 52.037 -0.088 0.000 0.878 307 A CB -1.153 17.808 19.000 -0.065 0.000 0.886 307 A HN 0.362 nan 8.150 nan 0.000 0.507 308 V N 6.087 125.938 119.914 -0.105 0.000 2.432 308 V HA 0.107 4.227 4.120 0.000 0.000 0.271 308 V C 1.623 177.679 176.094 -0.064 0.000 1.046 308 V CA -0.168 62.078 62.300 -0.090 0.000 0.945 308 V CB 0.844 32.598 31.823 -0.116 0.000 0.992 308 V HN 1.060 nan 8.190 nan 0.000 0.471 309 R N 3.709 124.180 120.500 -0.050 0.000 2.073 309 R HA -0.056 4.285 4.340 0.000 0.000 0.234 309 R C 1.445 177.730 176.300 -0.025 0.000 1.134 309 R CA 1.409 57.482 56.100 -0.045 0.000 0.952 309 R CB -0.128 30.146 30.300 -0.044 0.000 0.850 309 R HN 0.764 nan 8.270 nan 0.000 0.433 310 A N 1.510 124.344 122.820 0.023 0.000 3.052 310 A HA 0.173 4.493 4.320 0.000 0.000 0.266 310 A C -0.545 177.141 177.584 0.169 0.000 1.855 310 A CA 0.313 52.421 52.037 0.118 0.000 1.473 310 A CB -0.076 19.015 19.000 0.152 0.000 1.038 310 A HN 0.075 nan 8.150 nan 0.000 0.619 311 S N 0.431 116.194 115.700 0.104 0.000 2.548 311 S HA 0.508 4.978 4.470 0.000 0.000 0.286 311 S C -0.952 173.724 174.600 0.126 0.000 1.098 311 S CA -0.564 57.712 58.200 0.128 0.000 0.930 311 S CB 1.167 64.362 63.200 -0.009 0.000 1.070 311 S HN 0.675 nan 8.310 nan 0.000 0.480 312 W N 4.333 125.664 121.300 0.051 0.000 2.311 312 W HA 0.542 5.202 4.660 0.000 0.000 0.317 312 W C -1.756 174.634 176.519 -0.215 0.000 1.065 312 W CA -0.543 56.771 57.345 -0.052 0.000 1.364 312 W CB 0.445 29.989 29.460 0.140 0.000 1.233 312 W HN 0.327 nan 8.180 nan 0.000 0.409 313 V N 7.604 127.110 119.914 -0.680 0.000 2.435 313 V HA 0.427 4.547 4.120 0.000 0.000 0.290 313 V C -0.067 175.662 176.094 -0.607 0.000 1.030 313 V CA -0.328 61.542 62.300 -0.717 0.000 0.881 313 V CB 1.230 32.153 31.823 -1.499 0.000 0.983 313 V HN 0.652 nan 8.190 nan 0.000 0.445 314 H N 2.381 121.407 119.070 -0.075 0.000 2.981 314 H HA 0.894 5.450 4.556 0.000 0.000 0.327 314 H C -1.269 174.321 175.328 0.437 0.000 1.342 314 H CA -1.263 54.858 56.048 0.121 0.000 1.123 314 H CB 2.152 32.038 29.762 0.206 0.000 1.851 314 H HN 0.454 nan 8.280 nan 0.000 0.531 315 K N 1.189 121.695 120.400 0.177 0.000 2.570 315 K HA 0.261 4.581 4.320 0.000 0.000 0.256 315 K C -1.363 175.351 176.600 0.191 0.000 0.939 315 K CA -0.027 56.320 56.287 0.100 0.000 0.833 315 K CB 2.042 34.590 32.500 0.081 0.000 1.318 315 K HN 0.934 nan 8.250 nan 0.000 0.433 316 T N 0.041 114.725 114.554 0.217 0.000 2.922 316 T HA 0.846 5.196 4.350 0.000 0.000 0.285 316 T C 0.343 175.152 174.700 0.181 0.000 1.005 316 T CA -0.395 61.870 62.100 0.274 0.000 1.061 316 T CB 1.548 70.496 68.868 0.133 0.000 1.007 316 T HN 0.624 nan 8.240 nan 0.000 0.502 317 G N -0.424 108.488 108.800 0.186 0.000 2.706 317 G HA2 0.762 4.722 3.960 0.000 0.000 0.297 317 G HA3 0.762 4.722 3.960 0.000 0.000 0.297 317 G C -1.510 173.486 174.900 0.161 0.000 1.403 317 G CA -0.675 44.532 45.100 0.179 0.000 0.954 317 G HN 1.177 nan 8.290 nan 0.000 0.500 318 A N 0.504 123.417 122.820 0.156 0.000 2.566 318 A HA 0.939 5.259 4.320 0.000 0.000 0.297 318 A C -0.017 177.659 177.584 0.153 0.000 1.059 318 A CA 0.089 52.220 52.037 0.156 0.000 0.691 318 A CB 1.518 20.573 19.000 0.093 0.000 1.282 318 A HN 1.744 nan 8.150 nan 0.000 0.401 319 T N -1.507 113.176 114.554 0.215 0.000 2.762 319 T HA 0.658 5.008 4.350 0.000 0.000 0.272 319 T C 1.377 176.193 174.700 0.193 0.000 0.982 319 T CA 0.136 62.346 62.100 0.184 0.000 1.013 319 T CB 0.939 69.972 68.868 0.275 0.000 1.309 319 T HN 1.469 nan 8.240 nan 0.000 0.572 320 G N -0.262 108.641 108.800 0.173 0.000 2.442 320 G HA2 0.127 4.087 3.960 0.000 0.000 0.219 320 G HA3 0.127 4.087 3.960 0.000 0.000 0.219 320 G C 1.243 176.244 174.900 0.169 0.000 1.141 320 G CA 0.603 45.790 45.100 0.145 0.000 0.763 320 G HN 1.091 nan 8.290 nan 0.000 0.554 321 G N -1.303 107.646 108.800 0.248 0.000 3.126 321 G HA2 0.465 4.425 3.960 0.000 0.000 0.224 321 G HA3 0.465 4.425 3.960 0.000 0.000 0.224 321 G C -0.337 174.545 174.900 -0.029 0.000 1.142 321 G CA -0.430 44.731 45.100 0.103 0.000 0.759 321 G HN 0.219 nan 8.290 nan 0.000 0.550 322 F N -0.901 119.184 119.950 0.225 0.000 2.626 322 F HA 0.692 5.219 4.527 0.000 0.000 0.311 322 F C 0.261 176.198 175.800 0.228 0.000 1.088 322 F CA -1.009 57.157 58.000 0.277 0.000 0.949 322 F CB 2.378 41.562 39.000 0.307 0.000 1.322 322 F HN 0.021 nan 8.300 nan 0.000 0.461 323 G N 0.605 109.676 108.800 0.453 0.000 2.719 323 G HA2 0.572 4.533 3.960 0.000 0.000 0.298 323 G HA3 0.572 4.533 3.960 0.000 0.000 0.298 323 G C -1.634 173.434 174.900 0.279 0.000 1.433 323 G CA -0.755 44.501 45.100 0.260 0.000 1.034 323 G HN 0.762 nan 8.290 nan 0.000 0.517 324 S N 0.616 116.452 115.700 0.228 0.000 2.632 324 S HA 0.862 5.332 4.470 0.000 0.000 0.289 324 S C -1.534 173.257 174.600 0.318 0.000 1.115 324 S CA -0.986 57.369 58.200 0.259 0.000 0.889 324 S CB 2.495 65.841 63.200 0.244 0.000 1.116 324 S HN 1.124 nan 8.310 nan 0.000 0.486 325 Y N 0.108 120.513 120.300 0.176 0.000 2.482 325 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 325 Y C -1.947 174.107 175.900 0.256 0.000 1.091 325 Y CA -0.895 57.326 58.100 0.201 0.000 1.027 325 Y CB 1.676 40.254 38.460 0.196 0.000 1.306 325 Y HN 0.785 nan 8.280 nan 0.000 0.446 326 V N 4.295 124.010 119.914 -0.331 0.000 2.686 326 V HA 0.970 5.090 4.120 0.000 0.000 0.306 326 V C -0.858 174.976 176.094 -0.433 0.000 1.065 326 V CA -0.356 61.861 62.300 -0.138 0.000 0.894 326 V CB 1.471 33.477 31.823 0.305 0.000 1.004 326 V HN 0.997 nan 8.190 nan 0.000 0.424 327 A N 4.695 127.311 122.820 -0.340 0.000 2.520 327 A HA 1.039 5.359 4.320 0.000 0.000 0.298 327 A C -1.266 176.057 177.584 -0.435 0.000 1.051 327 A CA -0.520 51.197 52.037 -0.533 0.000 0.690 327 A CB 1.793 20.389 19.000 -0.674 0.000 1.281 327 A HN 1.437 nan 8.150 nan 0.000 0.402 328 F N -0.649 118.870 119.950 -0.719 0.000 2.668 328 F HA 0.831 5.358 4.527 0.000 0.000 0.309 328 F C -1.368 174.083 175.800 -0.582 0.000 1.117 328 F CA -1.231 56.415 58.000 -0.589 0.000 0.951 328 F CB 1.351 40.071 39.000 -0.467 0.000 1.323 328 F HN 0.305 nan 8.300 nan 0.000 0.451 329 I N 2.314 122.698 120.570 -0.310 0.000 2.466 329 I HA 0.325 4.495 4.170 0.000 0.000 0.279 329 I C -2.154 173.847 176.117 -0.194 0.000 1.033 329 I CA -1.872 59.215 61.300 -0.356 0.000 1.123 329 I CB 1.786 39.429 38.000 -0.595 0.000 1.237 329 I HN 0.377 nan 8.210 nan 0.000 0.460 330 P HA -0.201 nan 4.420 nan 0.000 0.216 330 P C 1.355 178.586 177.300 -0.115 0.000 1.150 330 P CA 1.203 64.262 63.100 -0.068 0.000 0.843 330 P CB 0.306 31.979 31.700 -0.046 0.000 0.787 331 E N -0.364 119.759 120.200 -0.128 0.000 2.265 331 E HA -0.181 4.169 4.350 0.000 0.000 0.196 331 E C 1.122 177.638 176.600 -0.140 0.000 0.996 331 E CA 0.887 57.220 56.400 -0.111 0.000 0.832 331 E CB 0.027 29.683 29.700 -0.075 0.000 0.756 331 E HN 0.124 nan 8.360 nan 0.000 0.491 332 K N 0.035 120.313 120.400 -0.204 0.000 2.358 332 K HA 0.043 4.363 4.320 0.000 0.000 0.200 332 K C -0.024 176.460 176.600 -0.193 0.000 1.030 332 K CA 0.006 56.169 56.287 -0.207 0.000 1.097 332 K CB 0.643 32.969 32.500 -0.290 0.000 0.862 332 K HN 0.101 nan 8.250 nan 0.000 0.534 333 E N 0.886 120.981 120.200 -0.174 0.000 2.360 333 E HA -0.225 4.125 4.350 0.000 0.000 0.238 333 E C -1.202 175.302 176.600 -0.159 0.000 1.186 333 E CA 0.143 56.443 56.400 -0.166 0.000 0.719 333 E CB -0.961 28.639 29.700 -0.165 0.000 1.236 333 E HN 0.048 nan 8.360 nan 0.000 0.386 334 L N -0.165 120.969 121.223 -0.148 0.000 2.408 334 L HA 0.828 5.169 4.340 0.000 0.000 0.268 334 L C 0.025 176.839 176.870 -0.094 0.000 0.986 334 L CA 0.442 55.219 54.840 -0.105 0.000 0.820 334 L CB 2.035 44.014 42.059 -0.133 0.000 1.303 334 L HN 0.078 nan 8.230 nan 0.000 0.411 335 G N 3.954 112.730 108.800 -0.040 0.000 2.608 335 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 335 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 335 G C -2.228 172.685 174.900 0.023 0.000 1.425 335 G CA -0.446 44.634 45.100 -0.033 0.000 0.787 335 G HN 0.779 nan 8.290 nan 0.000 0.484 336 I N -0.495 120.095 120.570 0.034 0.000 2.827 336 I HA 0.695 4.865 4.170 0.000 0.000 0.298 336 I C -1.358 174.837 176.117 0.130 0.000 1.235 336 I CA -1.016 60.349 61.300 0.109 0.000 1.021 336 I CB 2.383 40.472 38.000 0.150 0.000 1.259 336 I HN 0.402 nan 8.210 nan 0.000 0.427 337 V N 6.962 126.988 119.914 0.187 0.000 2.638 337 V HA 0.510 4.630 4.120 0.000 0.000 0.306 337 V C -0.579 175.658 176.094 0.239 0.000 1.052 337 V CA -0.449 61.977 62.300 0.210 0.000 0.885 337 V CB 1.833 33.791 31.823 0.225 0.000 0.999 337 V HN 0.638 nan 8.190 nan 0.000 0.424 338 M N 6.079 125.829 119.600 0.251 0.000 2.085 338 M HA 0.583 5.063 4.480 0.000 0.000 0.309 338 M C -1.313 175.091 176.300 0.174 0.000 0.947 338 M CA -0.138 55.309 55.300 0.245 0.000 0.918 338 M CB 1.647 34.444 32.600 0.328 0.000 1.504 338 M HN 0.406 nan 8.290 nan 0.000 0.420 339 L N 3.094 124.318 121.223 0.001 0.000 2.298 339 L HA 0.923 5.263 4.340 0.000 0.000 0.284 339 L C -0.273 176.416 176.870 -0.302 0.000 1.013 339 L CA -0.671 54.009 54.840 -0.265 0.000 0.824 339 L CB 1.499 43.087 42.059 -0.786 0.000 1.221 339 L HN 0.747 nan 8.230 nan 0.000 0.418 340 A N 2.215 125.113 122.820 0.129 0.000 2.386 340 A HA 0.587 4.907 4.320 0.000 0.000 0.311 340 A C -0.165 177.752 177.584 0.556 0.000 1.068 340 A CA -0.769 51.469 52.037 0.335 0.000 0.743 340 A CB 1.136 20.350 19.000 0.357 0.000 1.258 340 A HN 0.752 nan 8.150 nan 0.000 0.429 341 N N 1.245 120.238 118.700 0.487 0.000 2.575 341 N HA 0.159 4.899 4.740 0.000 0.000 0.275 341 N C -0.457 175.059 175.510 0.009 0.000 1.202 341 N CA -0.108 52.950 53.050 0.014 0.000 0.945 341 N CB 0.148 38.625 38.487 -0.016 0.000 1.247 341 N HN 0.614 nan 8.380 nan 0.000 0.510 342 K N 0.086 120.580 120.400 0.157 0.000 2.525 342 K HA 0.235 4.555 4.320 0.000 0.000 0.254 342 K C -1.560 175.221 176.600 0.302 0.000 0.934 342 K CA -0.711 55.686 56.287 0.182 0.000 0.802 342 K CB 1.207 33.810 32.500 0.171 0.000 1.295 342 K HN -0.040 nan 8.250 nan 0.000 0.433 343 N N 3.854 122.694 118.700 0.234 0.000 2.508 343 N HA 0.087 4.827 4.740 0.000 0.000 0.253 343 N C -1.343 174.287 175.510 0.200 0.000 1.145 343 N CA -0.101 53.070 53.050 0.201 0.000 0.973 343 N CB -0.131 38.445 38.487 0.149 0.000 1.305 343 N HN 0.452 nan 8.380 nan 0.000 0.506 344 Y N 1.635 121.979 120.300 0.075 0.000 2.488 344 Y HA 0.761 5.311 4.550 0.000 0.000 0.325 344 Y C -2.470 173.451 175.900 0.035 0.000 1.204 344 Y CA -3.499 54.628 58.100 0.045 0.000 1.229 344 Y CB -0.599 37.881 38.460 0.033 0.000 1.274 344 Y HN 0.279 nan 8.280 nan 0.000 0.493 345 P HA 0.022 nan 4.420 nan 0.000 0.264 345 P C 0.118 177.306 177.300 -0.186 0.000 1.183 345 P CA 0.245 63.311 63.100 -0.057 0.000 0.763 345 P CB 0.734 32.443 31.700 0.015 0.000 0.807 346 N N 4.159 122.752 118.700 -0.178 0.000 2.069 346 N HA -0.135 4.605 4.740 0.000 0.000 0.191 346 N C -0.903 174.500 175.510 -0.178 0.000 1.031 346 N CA 1.868 54.795 53.050 -0.206 0.000 0.852 346 N CB -1.876 36.526 38.487 -0.143 0.000 1.018 346 N HN 0.455 nan 8.380 nan 0.000 0.423 347 P HA -0.019 nan 4.420 nan 0.000 0.220 347 P C 1.018 178.294 177.300 -0.040 0.000 1.148 347 P CA 1.214 64.268 63.100 -0.076 0.000 0.803 347 P CB -0.046 31.623 31.700 -0.052 0.000 0.782 348 A N 0.278 123.102 122.820 0.006 0.000 1.933 348 A HA -0.217 4.104 4.320 0.000 0.000 0.218 348 A C 2.203 179.863 177.584 0.127 0.000 1.175 348 A CA 1.380 53.478 52.037 0.103 0.000 0.628 348 A CB -0.930 18.211 19.000 0.236 0.000 0.814 348 A HN 0.121 nan 8.150 nan 0.000 0.444 349 R N -0.561 119.950 120.500 0.017 0.000 2.073 349 R HA -0.080 4.260 4.340 0.000 0.000 0.234 349 R C 1.981 178.203 176.300 -0.131 0.000 1.134 349 R CA 1.577 57.661 56.100 -0.026 0.000 0.952 349 R CB -0.779 29.366 30.300 -0.258 0.000 0.850 349 R HN 0.374 nan 8.270 nan 0.000 0.433 350 V N 1.642 121.376 119.914 -0.299 0.000 2.358 350 V HA -0.225 3.895 4.120 0.000 0.000 0.246 350 V C 1.946 178.112 176.094 0.121 0.000 1.047 350 V CA 2.104 64.284 62.300 -0.199 0.000 1.035 350 V CB -0.624 31.091 31.823 -0.179 0.000 0.658 350 V HN 0.330 nan 8.190 nan 0.000 0.452 351 D N 0.594 121.039 120.400 0.074 0.000 2.092 351 D HA -0.202 4.438 4.640 0.000 0.000 0.193 351 D C 2.129 178.565 176.300 0.227 0.000 0.994 351 D CA 1.721 55.806 54.000 0.143 0.000 0.828 351 D CB -0.168 40.678 40.800 0.076 0.000 0.963 351 D HN 0.362 nan 8.370 nan 0.000 0.450 352 A N 0.442 123.367 122.820 0.175 0.000 1.883 352 A HA -0.019 4.301 4.320 0.000 0.000 0.217 352 A C 2.398 180.123 177.584 0.235 0.000 1.186 352 A CA 2.343 54.480 52.037 0.168 0.000 0.624 352 A CB -1.220 17.855 19.000 0.126 0.000 0.822 352 A HN 0.376 nan 8.150 nan 0.000 0.444 353 A N -1.161 121.863 122.820 0.340 0.000 1.877 353 A HA -0.187 4.133 4.320 0.000 0.000 0.216 353 A C 2.129 180.040 177.584 0.545 0.000 1.186 353 A CA 1.426 53.747 52.037 0.474 0.000 0.620 353 A CB -0.984 18.477 19.000 0.768 0.000 0.822 353 A HN 0.891 nan 8.150 nan 0.000 0.443 354 W N 0.860 122.410 121.300 0.415 0.000 2.338 354 W HA -0.235 4.425 4.660 -0.000 0.000 0.304 354 W C 1.979 178.634 176.519 0.226 0.000 1.212 354 W CA 2.080 59.617 57.345 0.320 0.000 1.264 354 W CB -0.425 29.082 29.460 0.078 0.000 1.142 354 W HN 0.525 nan 8.180 nan 0.000 0.512 355 Q N 0.302 120.183 119.800 0.136 0.000 2.096 355 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 355 Q C 2.293 178.240 176.000 -0.088 0.000 0.982 355 Q CA 2.297 58.082 55.803 -0.031 0.000 0.850 355 Q CB -0.431 28.356 28.738 0.082 0.000 0.901 355 Q HN 0.391 nan 8.270 nan 0.000 0.422 356 I N 0.496 121.072 120.570 0.009 0.000 2.113 356 I HA -0.297 3.873 4.170 0.000 0.000 0.238 356 I C 2.236 178.341 176.117 -0.020 0.000 1.070 356 I CA 1.171 62.473 61.300 0.002 0.000 1.332 356 I CB -0.325 37.705 38.000 0.050 0.000 1.044 356 I HN 0.188 nan 8.210 nan 0.000 0.402 357 L N 0.287 121.528 121.223 0.030 0.000 2.093 357 L HA -0.206 4.134 4.340 0.000 0.000 0.208 357 L C 2.402 179.222 176.870 -0.084 0.000 1.085 357 L CA 1.365 56.218 54.840 0.023 0.000 0.755 357 L CB -0.872 41.266 42.059 0.133 0.000 0.904 357 L HN 0.435 nan 8.230 nan 0.000 0.435 358 N N 0.516 119.016 118.700 -0.334 0.000 2.120 358 N HA -0.193 4.547 4.740 0.000 0.000 0.188 358 N C 1.844 177.234 175.510 -0.201 0.000 1.024 358 N CA 1.288 54.051 53.050 -0.477 0.000 0.852 358 N CB 0.132 37.896 38.487 -1.205 0.000 1.003 358 N HN 0.311 nan 8.380 nan 0.000 0.424 359 A N 0.749 123.471 122.820 -0.163 0.000 2.015 359 A HA -0.023 4.297 4.320 0.000 0.000 0.219 359 A C 2.013 179.578 177.584 -0.033 0.000 1.163 359 A CA 0.831 52.820 52.037 -0.079 0.000 0.646 359 A CB -0.210 18.746 19.000 -0.073 0.000 0.806 359 A HN 0.333 nan 8.150 nan 0.000 0.448 360 L N -0.807 120.409 121.223 -0.012 0.000 2.515 360 L HA 0.073 4.413 4.340 0.000 0.000 0.223 360 L C 1.297 178.246 176.870 0.131 0.000 1.079 360 L CA -0.112 54.768 54.840 0.066 0.000 0.857 360 L CB -0.317 41.789 42.059 0.079 0.000 1.050 360 L HN 0.547 nan 8.230 nan 0.000 0.476 361 Q N 0.000 119.837 119.800 0.062 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 361 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481