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 2hdr_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 IXXXXXXIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.598 177.584 0.023 0.000 1.274 4 A CA 0.000 52.139 52.037 0.169 0.000 0.836 4 A CB 0.000 19.079 19.000 0.131 0.000 0.831 5 P HA 0.117 nan 4.420 nan 0.000 0.268 5 P C 0.895 178.153 177.300 -0.071 0.000 1.208 5 P CA -0.056 62.990 63.100 -0.089 0.000 0.777 5 P CB 0.689 32.288 31.700 -0.170 0.000 0.875 6 Q N 0.811 120.590 119.800 -0.034 0.000 2.230 6 Q HA -0.182 4.147 4.340 -0.019 0.000 0.202 6 Q C 1.859 177.835 176.000 -0.039 0.000 0.963 6 Q CA 1.311 57.108 55.803 -0.010 0.000 0.866 6 Q CB -0.138 28.600 28.738 -0.001 0.000 0.931 6 Q HN 0.605 nan 8.270 nan 0.000 0.452 7 Q N 0.414 120.160 119.800 -0.091 0.000 2.061 7 Q HA -0.155 4.174 4.340 -0.019 0.000 0.204 7 Q C 2.072 177.975 176.000 -0.163 0.000 0.984 7 Q CA 1.169 56.896 55.803 -0.126 0.000 0.846 7 Q CB -0.027 28.609 28.738 -0.169 0.000 0.902 7 Q HN 0.377 nan 8.270 nan 0.000 0.421 8 I N 1.001 121.429 120.570 -0.237 0.000 2.202 8 I HA -0.271 3.888 4.170 -0.019 0.000 0.242 8 I C 1.983 178.049 176.117 -0.086 0.000 1.091 8 I CA 0.736 61.898 61.300 -0.230 0.000 1.368 8 I CB -0.476 37.305 38.000 -0.365 0.000 1.058 8 I HN 0.228 nan 8.210 nan 0.000 0.410 9 N N 1.185 119.914 118.700 0.048 0.000 2.036 9 N HA -0.210 4.519 4.740 -0.019 0.000 0.195 9 N C 1.486 177.103 175.510 0.178 0.000 1.037 9 N CA 1.682 54.862 53.050 0.217 0.000 0.855 9 N CB -0.550 38.100 38.487 0.273 0.000 1.033 9 N HN 0.344 nan 8.380 nan 0.000 0.423 10 D N 0.929 121.381 120.400 0.087 0.000 2.097 10 D HA -0.077 4.552 4.640 -0.019 0.000 0.197 10 D C 2.140 178.451 176.300 0.019 0.000 0.984 10 D CA 0.717 54.760 54.000 0.071 0.000 0.826 10 D CB -0.233 40.582 40.800 0.026 0.000 0.973 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 I N -1.197 119.345 120.570 -0.046 0.000 2.286 11 I HA -0.189 3.970 4.170 -0.019 0.000 0.248 11 I C 2.192 178.243 176.117 -0.110 0.000 1.115 11 I CA 0.901 62.159 61.300 -0.071 0.000 1.392 11 I CB -0.438 37.507 38.000 -0.092 0.000 1.065 11 I HN -0.207 nan 8.210 nan 0.000 0.418 12 V N 1.720 121.500 119.914 -0.223 0.000 2.270 12 V HA -0.269 3.839 4.120 -0.019 0.000 0.245 12 V C 2.540 178.472 176.094 -0.270 0.000 1.043 12 V CA 2.470 64.539 62.300 -0.384 0.000 1.014 12 V CB -1.228 30.013 31.823 -0.972 0.000 0.645 12 V HN 0.495 nan 8.190 nan 0.000 0.447 13 H N -0.288 118.736 119.070 -0.076 0.000 2.423 13 H HA -0.050 4.495 4.556 -0.019 0.000 0.297 13 H C 2.500 177.847 175.328 0.032 0.000 1.075 13 H CA 1.389 57.493 56.048 0.094 0.000 1.342 13 H CB -0.063 29.770 29.762 0.120 0.000 1.395 13 H HN 0.255 nan 8.280 nan 0.000 0.530 14 R N -0.404 120.154 120.500 0.097 0.000 2.148 14 R HA -0.064 4.265 4.340 -0.019 0.000 0.227 14 R C 1.574 177.873 176.300 -0.003 0.000 1.103 14 R CA 1.689 57.814 56.100 0.042 0.000 0.983 14 R CB 0.059 30.372 30.300 0.023 0.000 0.874 14 R HN 0.321 nan 8.270 nan 0.000 0.451 15 T N 0.515 115.047 114.554 -0.037 0.000 2.983 15 T HA 0.093 4.432 4.350 -0.019 0.000 0.250 15 T C 1.751 176.383 174.700 -0.114 0.000 1.037 15 T CA 0.383 62.450 62.100 -0.055 0.000 1.142 15 T CB 0.192 69.033 68.868 -0.045 0.000 0.876 15 T HN -0.007 nan 8.240 nan 0.000 0.455 16 I N 1.936 122.386 120.570 -0.200 0.000 2.406 16 I HA -0.041 4.117 4.170 -0.019 0.000 0.249 16 I C 2.569 178.404 176.117 -0.470 0.000 1.122 16 I CA 1.210 62.258 61.300 -0.419 0.000 1.431 16 I CB -1.723 35.801 38.000 -0.792 0.000 1.087 16 I HN 0.224 nan 8.210 nan 0.000 0.424 17 T N 2.376 116.760 114.554 -0.283 0.000 2.684 17 T HA -0.096 4.243 4.350 -0.019 0.000 0.267 17 T C -0.262 174.353 174.700 -0.142 0.000 1.036 17 T CA 1.779 63.775 62.100 -0.174 0.000 1.148 17 T CB -1.301 67.602 68.868 0.058 0.000 0.863 17 T HN 0.237 nan 8.240 nan 0.000 0.436 18 P HA 0.014 nan 4.420 nan 0.000 0.216 18 P C 1.660 178.894 177.300 -0.111 0.000 1.153 18 P CA 0.459 63.513 63.100 -0.077 0.000 0.848 18 P CB -0.193 31.480 31.700 -0.046 0.000 0.787 19 L N -0.405 120.728 121.223 -0.150 0.000 1.990 19 L HA -0.177 4.152 4.340 -0.019 0.000 0.213 19 L C 2.247 178.969 176.870 -0.246 0.000 1.072 19 L CA 1.881 56.614 54.840 -0.178 0.000 0.755 19 L CB -1.227 40.716 42.059 -0.194 0.000 0.889 19 L HN -0.145 nan 8.230 nan 0.000 0.432 20 I N -0.666 119.724 120.570 -0.300 0.000 2.226 20 I HA -0.295 3.863 4.170 -0.019 0.000 0.245 20 I C 2.577 178.595 176.117 -0.166 0.000 1.100 20 I CA 1.729 62.861 61.300 -0.279 0.000 1.374 20 I CB -0.399 37.407 38.000 -0.323 0.000 1.057 20 I HN 0.469 nan 8.210 nan 0.000 0.413 21 E N 0.725 120.851 120.200 -0.124 0.000 2.047 21 E HA -0.255 4.084 4.350 -0.019 0.000 0.191 21 E C 2.203 178.764 176.600 -0.064 0.000 0.987 21 E CA 1.203 57.561 56.400 -0.069 0.000 0.799 21 E CB 0.042 29.715 29.700 -0.044 0.000 0.752 21 E HN 0.531 nan 8.360 nan 0.000 0.449 22 Q N -0.521 119.235 119.800 -0.073 0.000 2.119 22 Q HA -0.122 4.207 4.340 -0.019 0.000 0.201 22 Q C 1.909 177.876 176.000 -0.054 0.000 0.972 22 Q CA 0.920 56.691 55.803 -0.052 0.000 0.847 22 Q CB 0.176 28.888 28.738 -0.044 0.000 0.903 22 Q HN 0.234 nan 8.270 nan 0.000 0.433 23 Q N 0.127 119.869 119.800 -0.097 0.000 2.319 23 Q HA 0.082 4.411 4.340 -0.019 0.000 0.202 23 Q C -0.308 175.642 176.000 -0.083 0.000 0.896 23 Q CA 0.146 55.892 55.803 -0.093 0.000 0.942 23 Q CB 0.618 29.232 28.738 -0.206 0.000 1.083 23 Q HN 0.246 nan 8.270 nan 0.000 0.510 24 K N 0.917 121.268 120.400 -0.083 0.000 3.257 24 K HA -0.174 4.135 4.320 -0.019 0.000 0.270 24 K C -0.660 175.905 176.600 -0.059 0.000 0.984 24 K CA 0.220 56.473 56.287 -0.057 0.000 0.739 24 K CB -1.850 30.630 32.500 -0.033 0.000 1.351 24 K HN 0.252 nan 8.250 nan 0.000 0.463 25 I N 0.865 121.377 120.570 -0.098 0.000 2.352 25 I HA 0.047 4.205 4.170 -0.019 0.000 0.290 25 I C -0.968 175.155 176.117 0.009 0.000 1.036 25 I CA -2.207 59.052 61.300 -0.069 0.000 1.336 25 I CB 0.895 38.786 38.000 -0.183 0.000 1.407 25 I HN 0.023 nan 8.210 nan 0.000 0.497 26 P HA -0.028 nan 4.420 nan 0.000 0.215 26 P C 0.422 177.842 177.300 0.201 0.000 1.157 26 P CA 0.627 63.769 63.100 0.070 0.000 0.863 26 P CB 0.259 31.925 31.700 -0.057 0.000 0.787 27 G N -1.323 107.629 108.800 0.252 0.000 2.706 27 G HA2 0.675 4.623 3.960 -0.019 0.000 0.297 27 G HA3 0.675 4.623 3.960 -0.019 0.000 0.297 27 G C -1.891 173.255 174.900 0.410 0.000 1.403 27 G CA -0.397 44.911 45.100 0.346 0.000 0.954 27 G HN 0.066 nan 8.290 nan 0.000 0.500 28 M N 1.439 121.307 119.600 0.447 0.000 2.413 28 M HA 0.723 5.192 4.480 -0.019 0.000 0.287 28 M C -1.341 175.255 176.300 0.494 0.000 1.186 28 M CA -0.562 54.966 55.300 0.380 0.000 0.927 28 M CB 2.263 34.983 32.600 0.199 0.000 1.715 28 M HN 0.938 nan 8.290 nan 0.000 0.478 29 A N 3.582 126.553 122.820 0.251 0.000 2.355 29 A HA 0.875 5.184 4.320 -0.019 0.000 0.317 29 A C -1.663 176.099 177.584 0.297 0.000 1.094 29 A CA -0.620 51.596 52.037 0.299 0.000 0.764 29 A CB 1.665 20.794 19.000 0.214 0.000 1.230 29 A HN 0.632 nan 8.150 nan 0.000 0.448 30 V N 0.955 121.152 119.914 0.472 0.000 2.709 30 V HA 0.791 4.900 4.120 -0.019 0.000 0.308 30 V C 0.067 176.466 176.094 0.508 0.000 1.062 30 V CA -0.245 62.337 62.300 0.469 0.000 0.901 30 V CB 1.828 33.978 31.823 0.545 0.000 1.003 30 V HN 1.392 nan 8.190 nan 0.000 0.425 31 A N 3.954 127.015 122.820 0.402 0.000 2.356 31 A HA 0.881 5.190 4.320 -0.019 0.000 0.310 31 A C -1.081 176.661 177.584 0.263 0.000 1.075 31 A CA -0.554 51.678 52.037 0.325 0.000 0.746 31 A CB 1.753 20.950 19.000 0.328 0.000 1.221 31 A HN 0.665 nan 8.150 nan 0.000 0.443 32 V N 3.398 123.471 119.914 0.266 0.000 2.398 32 V HA 0.368 4.476 4.120 -0.019 0.000 0.286 32 V C -0.709 175.517 176.094 0.220 0.000 1.026 32 V CA -0.285 62.162 62.300 0.245 0.000 0.868 32 V CB 1.248 33.236 31.823 0.275 0.000 0.982 32 V HN 0.713 nan 8.190 nan 0.000 0.443 33 I N 5.816 126.480 120.570 0.155 0.000 2.321 33 I HA 0.406 4.564 4.170 -0.019 0.000 0.291 33 I C -0.735 175.508 176.117 0.210 0.000 0.998 33 I CA -0.243 61.128 61.300 0.118 0.000 1.227 33 I CB 0.856 38.857 38.000 0.002 0.000 1.368 33 I HN 0.601 nan 8.210 nan 0.000 0.466 34 Y N 5.398 125.774 120.300 0.127 0.000 2.332 34 Y HA 0.315 4.854 4.550 -0.019 0.000 0.325 34 Y C -0.030 175.933 175.900 0.104 0.000 1.054 34 Y CA -0.941 57.225 58.100 0.110 0.000 1.119 34 Y CB 1.168 39.697 38.460 0.115 0.000 1.168 34 Y HN 0.707 nan 8.280 nan 0.000 0.439 35 Q N 4.254 123.814 119.800 -0.400 0.000 2.457 35 Q HA -0.239 4.090 4.340 -0.019 0.000 0.283 35 Q C 0.965 176.877 176.000 -0.147 0.000 1.234 35 Q CA 1.267 56.872 55.803 -0.331 0.000 0.877 35 Q CB -1.657 26.815 28.738 -0.443 0.000 1.250 35 Q HN 1.498 nan 8.270 nan 0.000 0.481 36 G N -0.317 108.418 108.800 -0.108 0.000 2.147 36 G HA2 -0.316 3.633 3.960 -0.019 0.000 0.244 36 G HA3 -0.316 3.633 3.960 -0.019 0.000 0.244 36 G C -0.190 174.656 174.900 -0.090 0.000 1.005 36 G CA 0.609 45.652 45.100 -0.096 0.000 0.713 36 G HN 0.282 nan 8.290 nan 0.000 0.515 37 K N 0.470 120.823 120.400 -0.078 0.000 2.468 37 K HA 0.520 4.829 4.320 -0.019 0.000 0.252 37 K C -2.878 173.523 176.600 -0.332 0.000 0.932 37 K CA -1.985 54.178 56.287 -0.206 0.000 0.794 37 K CB 3.523 35.890 32.500 -0.223 0.000 1.241 37 K HN 0.044 nan 8.250 nan 0.000 0.428 38 P HA 0.260 nan 4.420 nan 0.000 0.286 38 P C -1.477 175.197 177.300 -1.044 0.000 1.261 38 P CA -0.455 62.295 63.100 -0.583 0.000 0.821 38 P CB 0.636 32.019 31.700 -0.528 0.000 1.013 39 Y N 1.014 120.980 120.300 -0.556 0.000 2.338 39 Y HA 0.419 4.958 4.550 -0.019 0.000 0.333 39 Y C -0.158 175.305 175.900 -0.728 0.000 0.968 39 Y CA -0.540 57.221 58.100 -0.565 0.000 1.123 39 Y CB 1.615 39.939 38.460 -0.227 0.000 1.165 39 Y HN 0.265 nan 8.280 nan 0.000 0.452 40 Y N 2.917 122.976 120.300 -0.402 0.000 2.387 40 Y HA 0.682 5.221 4.550 -0.018 0.000 0.336 40 Y C -0.892 174.543 175.900 -0.776 0.000 1.067 40 Y CA -1.719 56.163 58.100 -0.365 0.000 1.114 40 Y CB 1.147 39.501 38.460 -0.177 0.000 1.208 40 Y HN 0.383 nan 8.280 nan 0.000 0.458 41 F N 0.207 120.235 119.950 0.130 0.000 2.581 41 F HA 0.650 5.166 4.527 -0.019 0.000 0.311 41 F C -0.398 175.264 175.800 -0.231 0.000 1.113 41 F CA -0.993 56.891 58.000 -0.194 0.000 0.935 41 F CB 2.432 41.247 39.000 -0.308 0.000 1.232 41 F HN 0.392 nan 8.300 nan 0.000 0.445 42 T N -1.383 112.974 114.554 -0.328 0.000 2.912 42 T HA 0.618 4.956 4.350 -0.019 0.000 0.299 42 T C -1.515 173.019 174.700 -0.276 0.000 1.052 42 T CA -0.758 61.289 62.100 -0.088 0.000 0.996 42 T CB 1.725 70.607 68.868 0.024 0.000 1.070 42 T HN 0.601 nan 8.240 nan 0.000 0.465 43 W N 0.637 122.022 121.300 0.142 0.000 2.936 43 W HA 0.519 5.167 4.660 -0.020 0.000 0.338 43 W C 0.930 177.476 176.519 0.045 0.000 1.121 43 W CA -0.183 57.215 57.345 0.090 0.000 1.209 43 W CB 1.814 31.332 29.460 0.097 0.000 1.420 43 W HN 1.388 nan 8.180 nan 0.000 0.516 44 G N 1.440 110.339 108.800 0.165 0.000 2.564 44 G HA2 -0.318 3.631 3.960 -0.019 0.000 0.273 44 G HA3 -0.318 3.631 3.960 -0.019 0.000 0.273 44 G C -1.569 173.204 174.900 -0.211 0.000 1.242 44 G CA 0.066 45.172 45.100 0.010 0.000 0.951 44 G HN 0.490 nan 8.290 nan 0.000 0.564 45 Y N 0.140 120.538 120.300 0.162 0.000 2.393 45 Y HA 0.618 5.158 4.550 -0.017 0.000 0.341 45 Y C 1.326 177.345 175.900 0.197 0.000 0.988 45 Y CA 0.072 58.260 58.100 0.146 0.000 1.078 45 Y CB 1.928 40.439 38.460 0.085 0.000 1.203 45 Y HN 0.799 nan 8.280 nan 0.000 0.453 46 A N 0.948 123.950 122.820 0.304 0.000 1.970 46 A HA -0.017 4.291 4.320 -0.019 0.000 0.216 46 A C 0.212 178.017 177.584 0.369 0.000 1.170 46 A CA 1.335 53.522 52.037 0.251 0.000 0.645 46 A CB 0.048 19.117 19.000 0.114 0.000 0.816 46 A HN 0.648 nan 8.150 nan 0.000 0.447 47 D N -1.135 119.503 120.400 0.396 0.000 2.575 47 D HA 0.420 5.048 4.640 -0.019 0.000 0.250 47 D C 0.566 177.042 176.300 0.294 0.000 1.279 47 D CA -0.427 53.831 54.000 0.430 0.000 0.925 47 D CB 0.908 41.932 40.800 0.374 0.000 1.261 47 D HN 0.135 nan 8.370 nan 0.000 0.567 48 I N 2.073 122.762 120.570 0.198 0.000 2.286 48 I HA -0.132 4.027 4.170 -0.019 0.000 0.245 48 I C 2.396 178.442 176.117 -0.119 0.000 1.104 48 I CA 0.839 62.064 61.300 -0.125 0.000 1.397 48 I CB -0.031 37.766 38.000 -0.338 0.000 1.072 48 I HN 0.410 nan 8.210 nan 0.000 0.417 49 A N 0.961 123.768 122.820 -0.022 0.000 1.902 49 A HA -0.169 4.140 4.320 -0.019 0.000 0.217 49 A C 2.130 179.707 177.584 -0.011 0.000 1.181 49 A CA 1.486 53.498 52.037 -0.041 0.000 0.623 49 A CB -0.340 18.632 19.000 -0.047 0.000 0.818 49 A HN 0.332 nan 8.150 nan 0.000 0.443 50 K N -0.678 119.753 120.400 0.051 0.000 2.417 50 K HA 0.127 4.436 4.320 -0.019 0.000 0.196 50 K C -0.436 176.222 176.600 0.097 0.000 1.023 50 K CA 0.194 56.526 56.287 0.075 0.000 1.122 50 K CB 0.146 32.714 32.500 0.114 0.000 0.850 50 K HN 0.467 nan 8.250 nan 0.000 0.521 51 K N 1.045 121.493 120.400 0.079 0.000 3.069 51 K HA -0.180 4.129 4.320 -0.019 0.000 0.267 51 K C -0.705 176.113 176.600 0.364 0.000 1.082 51 K CA 0.629 57.013 56.287 0.162 0.000 0.782 51 K CB -1.196 31.371 32.500 0.112 0.000 1.230 51 K HN 0.168 nan 8.250 nan 0.000 0.488 52 Q N 0.643 120.642 119.800 0.333 0.000 2.279 52 Q HA 0.231 4.560 4.340 -0.019 0.000 0.256 52 Q C -2.140 174.005 176.000 0.242 0.000 0.937 52 Q CA -1.937 54.014 55.803 0.245 0.000 0.933 52 Q CB 0.826 29.677 28.738 0.188 0.000 1.189 52 Q HN 0.114 nan 8.270 nan 0.000 0.417 53 P HA 0.119 nan 4.420 nan 0.000 0.277 53 P C -0.202 177.109 177.300 0.019 0.000 1.240 53 P CA -0.440 62.613 63.100 -0.078 0.000 0.798 53 P CB 0.919 32.558 31.700 -0.101 0.000 0.979 54 V N 2.566 122.505 119.914 0.042 0.000 2.585 54 V HA 0.204 4.313 4.120 -0.019 0.000 0.296 54 V C 1.270 177.420 176.094 0.094 0.000 1.035 54 V CA 0.811 63.196 62.300 0.142 0.000 1.084 54 V CB 0.161 32.171 31.823 0.312 0.000 0.953 54 V HN 0.885 nan 8.190 nan 0.000 0.483 55 T N 1.410 116.021 114.554 0.094 0.000 2.742 55 T HA 0.358 4.696 4.350 -0.019 0.000 0.282 55 T C 0.448 175.176 174.700 0.047 0.000 1.025 55 T CA -0.727 61.396 62.100 0.039 0.000 1.020 55 T CB 1.629 70.496 68.868 -0.003 0.000 1.317 55 T HN 0.414 nan 8.240 nan 0.000 0.538 56 Q N -0.440 119.328 119.800 -0.052 0.000 2.436 56 Q HA -0.003 4.326 4.340 -0.019 0.000 0.209 56 Q C 1.349 177.270 176.000 -0.133 0.000 0.965 56 Q CA 1.005 56.716 55.803 -0.153 0.000 0.910 56 Q CB -0.085 28.455 28.738 -0.330 0.000 0.980 56 Q HN 0.541 nan 8.270 nan 0.000 0.491 57 Q N -0.834 118.913 119.800 -0.088 0.000 2.282 57 Q HA 0.095 4.423 4.340 -0.019 0.000 0.206 57 Q C -0.205 175.781 176.000 -0.024 0.000 0.878 57 Q CA 0.226 55.966 55.803 -0.105 0.000 0.944 57 Q CB 1.050 29.713 28.738 -0.126 0.000 1.100 57 Q HN 0.051 nan 8.270 nan 0.000 0.509 58 T N 1.210 115.780 114.554 0.026 0.000 2.888 58 T HA 0.194 4.533 4.350 -0.019 0.000 0.301 58 T C -0.046 174.651 174.700 -0.004 0.000 1.001 58 T CA 0.030 62.119 62.100 -0.019 0.000 1.147 58 T CB 0.262 69.084 68.868 -0.077 0.000 0.931 58 T HN 0.152 nan 8.240 nan 0.000 0.541 59 L N 4.289 125.483 121.223 -0.050 0.000 2.290 59 L HA 0.462 4.791 4.340 -0.019 0.000 0.284 59 L C -0.475 176.353 176.870 -0.070 0.000 1.078 59 L CA -0.459 54.381 54.840 -0.001 0.000 0.815 59 L CB 0.323 42.339 42.059 -0.072 0.000 1.162 59 L HN 0.548 nan 8.230 nan 0.000 0.435 60 F N 0.863 120.874 119.950 0.102 0.000 2.492 60 F HA 0.347 4.863 4.527 -0.018 0.000 0.327 60 F C 0.513 176.160 175.800 -0.256 0.000 1.079 60 F CA -0.871 57.174 58.000 0.074 0.000 0.967 60 F CB 1.313 40.481 39.000 0.280 0.000 1.169 60 F HN 0.389 nan 8.300 nan 0.000 0.472 61 E N 2.638 122.443 120.200 -0.657 0.000 2.324 61 E HA 0.131 4.470 4.350 -0.019 0.000 0.271 61 E C 0.524 177.087 176.600 -0.061 0.000 1.028 61 E CA -0.032 56.098 56.400 -0.450 0.000 0.890 61 E CB 0.800 30.091 29.700 -0.681 0.000 1.004 61 E HN 0.626 nan 8.360 nan 0.000 0.431 62 L N 2.914 124.158 121.223 0.036 0.000 2.341 62 L HA 0.039 4.368 4.340 -0.019 0.000 0.214 62 L C 1.469 178.441 176.870 0.170 0.000 1.115 62 L CA 0.571 55.492 54.840 0.135 0.000 0.820 62 L CB -0.821 41.320 42.059 0.136 0.000 0.944 62 L HN 0.915 nan 8.230 nan 0.000 0.452 63 G N 0.345 109.245 108.800 0.168 0.000 2.596 63 G HA2 -0.390 3.558 3.960 -0.019 0.000 0.295 63 G HA3 -0.390 3.558 3.960 -0.019 0.000 0.295 63 G C 0.832 175.874 174.900 0.237 0.000 1.240 63 G CA 0.369 45.599 45.100 0.218 0.000 0.985 63 G HN 0.199 nan 8.290 nan 0.000 0.555 64 S N -0.040 115.799 115.700 0.232 0.000 2.500 64 S HA 0.027 4.485 4.470 -0.019 0.000 0.239 64 S C 2.397 177.114 174.600 0.195 0.000 0.989 64 S CA 1.340 59.689 58.200 0.249 0.000 0.951 64 S CB -0.135 63.244 63.200 0.299 0.000 0.759 64 S HN 0.755 nan 8.310 nan 0.000 0.523 65 V N 1.615 121.631 119.914 0.171 0.000 2.720 65 V HA -0.152 3.957 4.120 -0.019 0.000 0.256 65 V C 2.187 178.374 176.094 0.155 0.000 1.082 65 V CA 1.475 63.849 62.300 0.123 0.000 1.101 65 V CB -0.928 30.994 31.823 0.165 0.000 0.693 65 V HN 0.450 nan 8.190 nan 0.000 0.479 66 S N 0.052 115.881 115.700 0.216 0.000 2.402 66 S HA -0.283 4.176 4.470 -0.019 0.000 0.233 66 S C 1.900 176.641 174.600 0.235 0.000 1.030 66 S CA 1.610 59.968 58.200 0.264 0.000 1.003 66 S CB -0.327 62.971 63.200 0.165 0.000 0.813 66 S HN 0.665 nan 8.310 nan 0.000 0.477 67 K N 0.831 121.321 120.400 0.150 0.000 2.280 67 K HA -0.088 4.220 4.320 -0.019 0.000 0.202 67 K C 2.435 179.043 176.600 0.012 0.000 1.047 67 K CA 1.530 57.883 56.287 0.110 0.000 0.942 67 K CB -0.461 32.113 32.500 0.123 0.000 0.739 67 K HN 0.641 nan 8.250 nan 0.000 0.457 68 T N -1.131 113.331 114.554 -0.153 0.000 2.857 68 T HA -0.091 4.247 4.350 -0.019 0.000 0.266 68 T C 1.761 176.433 174.700 -0.046 0.000 1.048 68 T CA 0.728 62.560 62.100 -0.447 0.000 1.139 68 T CB -0.382 67.818 68.868 -1.113 0.000 0.874 68 T HN 0.016 nan 8.240 nan 0.000 0.455 69 F N 2.267 122.241 119.950 0.041 0.000 2.134 69 F HA 0.018 4.534 4.527 -0.018 0.000 0.299 69 F C 3.015 178.851 175.800 0.061 0.000 1.097 69 F CA 1.403 59.380 58.000 -0.039 0.000 1.264 69 F CB -1.220 37.638 39.000 -0.236 0.000 1.001 69 F HN 0.143 nan 8.300 nan 0.000 0.479 70 T N -0.588 114.148 114.554 0.304 0.000 2.746 70 T HA -0.141 4.198 4.350 -0.019 0.000 0.267 70 T C 2.361 177.246 174.700 0.309 0.000 1.039 70 T CA 1.447 63.744 62.100 0.329 0.000 1.142 70 T CB -1.022 68.040 68.868 0.322 0.000 0.866 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 G N 0.799 109.745 108.800 0.244 0.000 2.408 71 G HA2 -0.141 3.808 3.960 -0.019 0.000 0.217 71 G HA3 -0.141 3.808 3.960 -0.019 0.000 0.217 71 G C 1.682 176.741 174.900 0.264 0.000 1.150 71 G CA 0.713 45.955 45.100 0.238 0.000 0.776 71 G HN 0.439 nan 8.290 nan 0.000 0.542 72 V N 0.552 120.633 119.914 0.278 0.000 2.453 72 V HA -0.075 4.034 4.120 -0.019 0.000 0.247 72 V C 2.638 178.854 176.094 0.203 0.000 1.048 72 V CA 1.408 63.882 62.300 0.290 0.000 1.049 72 V CB -0.287 31.808 31.823 0.453 0.000 0.672 72 V HN 0.339 nan 8.190 nan 0.000 0.457 73 L N 1.389 122.704 121.223 0.154 0.000 2.046 73 L HA -0.020 4.309 4.340 -0.019 0.000 0.208 73 L C 2.336 179.219 176.870 0.021 0.000 1.077 73 L CA 2.401 57.254 54.840 0.022 0.000 0.747 73 L CB -1.239 40.751 42.059 -0.115 0.000 0.896 73 L HN 0.270 nan 8.230 nan 0.000 0.432 74 G N -1.118 107.747 108.800 0.109 0.000 2.418 74 G HA2 -0.222 3.727 3.960 -0.019 0.000 0.217 74 G HA3 -0.222 3.727 3.960 -0.019 0.000 0.217 74 G C 1.519 176.517 174.900 0.163 0.000 1.158 74 G CA 0.570 45.743 45.100 0.122 0.000 0.771 74 G HN 0.585 nan 8.290 nan 0.000 0.545 75 G N 0.489 109.404 108.800 0.192 0.000 2.432 75 G HA2 -0.190 3.758 3.960 -0.019 0.000 0.219 75 G HA3 -0.190 3.758 3.960 -0.019 0.000 0.219 75 G C 1.423 176.380 174.900 0.095 0.000 1.135 75 G CA 1.330 46.522 45.100 0.152 0.000 0.767 75 G HN 0.520 nan 8.290 nan 0.000 0.550 76 D N 0.579 121.024 120.400 0.074 0.000 2.117 76 D HA 0.041 4.670 4.640 -0.019 0.000 0.198 76 D C 2.652 178.957 176.300 0.008 0.000 0.982 76 D CA 1.385 55.407 54.000 0.036 0.000 0.828 76 D CB -0.250 40.562 40.800 0.021 0.000 0.967 76 D HN 0.223 nan 8.370 nan 0.000 0.464 77 A N 0.012 122.824 122.820 -0.013 0.000 1.933 77 A HA -0.097 4.212 4.320 -0.019 0.000 0.218 77 A C 2.307 179.885 177.584 -0.010 0.000 1.175 77 A CA 1.075 53.087 52.037 -0.040 0.000 0.628 77 A CB -0.752 18.186 19.000 -0.102 0.000 0.814 77 A HN 0.398 nan 8.150 nan 0.000 0.444 78 I N -0.251 120.333 120.570 0.023 0.000 2.202 78 I HA -0.260 3.899 4.170 -0.019 0.000 0.242 78 I C 2.945 179.085 176.117 0.038 0.000 1.091 78 I CA 1.093 62.419 61.300 0.044 0.000 1.368 78 I CB -0.344 37.703 38.000 0.077 0.000 1.058 78 I HN 0.328 nan 8.210 nan 0.000 0.410 79 A N 0.685 123.527 122.820 0.037 0.000 1.972 79 A HA -0.191 4.117 4.320 -0.019 0.000 0.219 79 A C 2.330 179.924 177.584 0.016 0.000 1.169 79 A CA 1.452 53.505 52.037 0.028 0.000 0.635 79 A CB -0.584 18.433 19.000 0.028 0.000 0.810 79 A HN 0.343 nan 8.150 nan 0.000 0.446 80 R N -1.569 118.936 120.500 0.009 0.000 2.280 80 R HA 0.115 4.443 4.340 -0.019 0.000 0.207 80 R C 1.353 177.657 176.300 0.007 0.000 1.043 80 R CA 0.573 56.673 56.100 0.001 0.000 1.006 80 R CB -0.199 30.093 30.300 -0.012 0.000 0.885 80 R HN 0.721 nan 8.270 nan 0.000 0.467 81 G N 0.878 109.687 108.800 0.016 0.000 2.136 81 G HA2 -0.300 3.649 3.960 -0.019 0.000 0.242 81 G HA3 -0.300 3.649 3.960 -0.019 0.000 0.242 81 G C 0.504 175.422 174.900 0.030 0.000 0.989 81 G CA 0.509 45.624 45.100 0.025 0.000 0.682 81 G HN 0.445 nan 8.290 nan 0.000 0.522 82 E N -0.602 119.610 120.200 0.020 0.000 2.170 82 E HA 0.258 4.597 4.350 -0.019 0.000 0.191 82 E C 1.554 178.187 176.600 0.054 0.000 0.981 82 E CA 1.119 57.532 56.400 0.023 0.000 0.830 82 E CB 0.248 29.937 29.700 -0.018 0.000 0.775 82 E HN 0.891 nan 8.360 nan 0.000 0.470 83 I N -2.563 118.024 120.570 0.028 0.000 3.174 83 I HA 0.498 4.657 4.170 -0.019 0.000 0.313 83 I C -1.289 174.880 176.117 0.087 0.000 1.155 83 I CA -1.236 60.097 61.300 0.055 0.000 0.977 83 I CB 2.285 40.179 38.000 -0.178 0.000 1.248 83 I HN -0.350 nan 8.210 nan 0.000 0.453 84 K N 2.428 122.912 120.400 0.139 0.000 2.371 84 K HA 0.491 4.800 4.320 -0.019 0.000 0.251 84 K C 0.104 176.779 176.600 0.124 0.000 0.934 84 K CA -0.781 55.575 56.287 0.116 0.000 0.798 84 K CB 2.966 35.532 32.500 0.110 0.000 1.204 84 K HN 0.621 nan 8.250 nan 0.000 0.427 85 L N 1.017 122.294 121.223 0.090 0.000 2.275 85 L HA -0.160 4.169 4.340 -0.019 0.000 0.215 85 L C 1.958 178.849 176.870 0.034 0.000 1.119 85 L CA 1.301 56.174 54.840 0.055 0.000 0.790 85 L CB -0.276 41.763 42.059 -0.033 0.000 0.919 85 L HN 0.694 nan 8.230 nan 0.000 0.443 86 S N -2.688 113.043 115.700 0.052 0.000 2.562 86 S HA 0.008 4.467 4.470 -0.019 0.000 0.221 86 S C 0.528 175.178 174.600 0.084 0.000 0.975 86 S CA -0.307 57.921 58.200 0.046 0.000 0.918 86 S CB -0.350 62.878 63.200 0.046 0.000 0.772 86 S HN 0.215 nan 8.310 nan 0.000 0.531 87 D N 3.947 124.428 120.400 0.134 0.000 2.382 87 D HA 0.337 4.966 4.640 -0.019 0.000 0.245 87 D C -2.597 173.816 176.300 0.189 0.000 1.120 87 D CA -1.624 52.479 54.000 0.171 0.000 0.890 87 D CB 0.571 41.549 40.800 0.297 0.000 1.201 87 D HN 0.161 nan 8.370 nan 0.000 0.433 88 P HA 0.057 nan 4.420 nan 0.000 0.271 88 P C 0.768 178.207 177.300 0.232 0.000 1.218 88 P CA -0.140 63.072 63.100 0.186 0.000 0.780 88 P CB 0.565 32.348 31.700 0.139 0.000 0.901 89 T N 0.633 115.358 114.554 0.285 0.000 2.759 89 T HA -0.167 4.172 4.350 -0.019 0.000 0.269 89 T C 1.663 176.482 174.700 0.197 0.000 1.042 89 T CA 2.385 64.653 62.100 0.281 0.000 1.140 89 T CB -1.015 68.035 68.868 0.304 0.000 0.864 89 T HN 0.634 nan 8.240 nan 0.000 0.455 90 T N 0.517 115.156 114.554 0.142 0.000 2.881 90 T HA -0.058 4.281 4.350 -0.019 0.000 0.270 90 T C 1.797 176.506 174.700 0.016 0.000 1.068 90 T CA 1.114 63.249 62.100 0.060 0.000 1.131 90 T CB -0.251 68.654 68.868 0.061 0.000 0.871 90 T HN 0.370 nan 8.240 nan 0.000 0.479 91 K N 0.236 120.608 120.400 -0.048 0.000 2.103 91 K HA -0.127 4.182 4.320 -0.019 0.000 0.207 91 K C 1.375 177.735 176.600 -0.401 0.000 1.048 91 K CA 1.417 57.543 56.287 -0.269 0.000 0.930 91 K CB -0.209 32.027 32.500 -0.441 0.000 0.716 91 K HN 0.580 nan 8.250 nan 0.000 0.444 92 Y N -2.678 117.653 120.300 0.052 0.000 2.462 92 Y HA 0.067 4.606 4.550 -0.019 0.000 0.261 92 Y C 0.244 176.194 175.900 0.083 0.000 1.146 92 Y CA -0.524 57.591 58.100 0.025 0.000 1.283 92 Y CB 0.601 39.044 38.460 -0.028 0.000 1.090 92 Y HN 0.114 nan 8.280 nan 0.000 0.526 93 W N 2.189 123.479 121.300 -0.017 0.000 2.330 93 W HA 0.395 5.044 4.660 -0.019 0.000 0.286 93 W C -2.633 173.824 176.519 -0.103 0.000 1.019 93 W CA -3.628 53.666 57.345 -0.083 0.000 1.485 93 W CB 1.044 30.406 29.460 -0.164 0.000 1.457 93 W HN -0.122 nan 8.180 nan 0.000 0.359 94 P HA -0.150 nan 4.420 nan 0.000 0.225 94 P C 1.095 178.350 177.300 -0.076 0.000 1.148 94 P CA 1.586 64.690 63.100 0.006 0.000 0.779 94 P CB 0.550 32.263 31.700 0.021 0.000 0.780 95 E N -0.862 119.261 120.200 -0.128 0.000 2.338 95 E HA -0.063 4.276 4.350 -0.019 0.000 0.197 95 E C 0.579 176.912 176.600 -0.445 0.000 1.007 95 E CA 0.328 56.578 56.400 -0.250 0.000 0.849 95 E CB -0.789 28.778 29.700 -0.222 0.000 0.774 95 E HN 0.111 nan 8.360 nan 0.000 0.506 96 L N 1.752 122.606 121.223 -0.616 0.000 2.376 96 L HA 0.043 4.372 4.340 -0.019 0.000 0.250 96 L C 0.822 177.525 176.870 -0.278 0.000 1.335 96 L CA 0.584 55.034 54.840 -0.651 0.000 1.214 96 L CB -0.614 40.905 42.059 -0.900 0.000 1.395 96 L HN 0.063 nan 8.230 nan 0.000 0.424 97 T N -1.539 112.916 114.554 -0.165 0.000 3.107 97 T HA 0.356 4.695 4.350 -0.019 0.000 0.249 97 T C 0.857 175.579 174.700 0.036 0.000 1.096 97 T CA 0.161 62.234 62.100 -0.045 0.000 1.012 97 T CB 0.044 68.884 68.868 -0.047 0.000 0.977 97 T HN 0.447 nan 8.240 nan 0.000 0.527 98 A N 1.686 124.565 122.820 0.099 0.000 2.425 98 A HA 0.378 4.687 4.320 -0.019 0.000 0.249 98 A C 1.216 178.929 177.584 0.214 0.000 1.084 98 A CA -0.521 51.622 52.037 0.176 0.000 0.781 98 A CB 0.359 19.520 19.000 0.268 0.000 1.019 98 A HN 0.433 nan 8.150 nan 0.000 0.490 99 K N 0.894 121.354 120.400 0.100 0.000 2.362 99 K HA -0.129 4.180 4.320 -0.019 0.000 0.200 99 K C 1.848 178.464 176.600 0.027 0.000 1.046 99 K CA 1.170 57.495 56.287 0.062 0.000 0.952 99 K CB 0.111 32.620 32.500 0.015 0.000 0.753 99 K HN 0.880 nan 8.250 nan 0.000 0.466 100 Q N -0.121 119.657 119.800 -0.038 0.000 2.369 100 Q HA -0.158 4.171 4.340 -0.019 0.000 0.206 100 Q C 0.894 176.760 176.000 -0.222 0.000 0.963 100 Q CA 1.130 56.802 55.803 -0.218 0.000 0.894 100 Q CB -0.310 28.153 28.738 -0.457 0.000 0.965 100 Q HN 0.470 nan 8.270 nan 0.000 0.475 101 W N 2.176 123.524 121.300 0.080 0.000 3.256 101 W HA 0.202 4.851 4.660 -0.019 0.000 0.269 101 W C -0.045 176.538 176.519 0.106 0.000 1.310 101 W CA -0.563 56.859 57.345 0.128 0.000 1.673 101 W CB 0.018 29.541 29.460 0.104 0.000 1.115 101 W HN 0.077 nan 8.180 nan 0.000 0.686 102 N N 0.752 119.583 118.700 0.218 0.000 2.452 102 N HA 0.264 4.992 4.740 -0.019 0.000 0.266 102 N C 1.073 176.671 175.510 0.147 0.000 1.209 102 N CA 0.787 53.932 53.050 0.159 0.000 0.929 102 N CB 0.461 39.007 38.487 0.097 0.000 1.063 102 N HN 0.182 nan 8.380 nan 0.000 0.472 103 G N 2.319 111.228 108.800 0.181 0.000 2.176 103 G HA2 -0.269 3.680 3.960 -0.019 0.000 0.253 103 G HA3 -0.269 3.680 3.960 -0.019 0.000 0.253 103 G C 0.087 175.167 174.900 0.301 0.000 0.979 103 G CA -0.452 44.768 45.100 0.201 0.000 0.641 103 G HN 0.541 nan 8.290 nan 0.000 0.530 104 I N 2.802 123.573 120.570 0.335 0.000 2.297 104 I HA 0.399 4.558 4.170 -0.019 0.000 0.291 104 I C 1.137 177.534 176.117 0.467 0.000 1.033 104 I CA 0.064 61.648 61.300 0.473 0.000 1.253 104 I CB 1.169 39.410 38.000 0.401 0.000 1.396 104 I HN 0.292 nan 8.210 nan 0.000 0.476 105 T N 2.950 117.766 114.554 0.436 0.000 2.923 105 T HA 0.452 4.790 4.350 -0.019 0.000 0.281 105 T C 1.198 176.002 174.700 0.173 0.000 0.995 105 T CA -0.830 61.378 62.100 0.180 0.000 0.985 105 T CB 1.424 70.260 68.868 -0.053 0.000 1.114 105 T HN 0.422 nan 8.240 nan 0.000 0.548 106 L N 0.329 121.654 121.223 0.171 0.000 2.131 106 L HA -0.019 4.310 4.340 -0.019 0.000 0.210 106 L C 2.523 179.419 176.870 0.043 0.000 1.092 106 L CA 0.813 55.789 54.840 0.227 0.000 0.759 106 L CB -0.735 41.497 42.059 0.288 0.000 0.903 106 L HN 0.592 nan 8.230 nan 0.000 0.435 107 L N -0.326 120.840 121.223 -0.095 0.000 2.012 107 L HA -0.256 4.072 4.340 -0.019 0.000 0.210 107 L C 2.410 179.223 176.870 -0.095 0.000 1.073 107 L CA 1.971 56.678 54.840 -0.221 0.000 0.748 107 L CB -0.650 41.283 42.059 -0.209 0.000 0.891 107 L HN 0.247 nan 8.230 nan 0.000 0.431 108 H N -1.216 117.907 119.070 0.088 0.000 2.352 108 H HA -0.156 4.389 4.556 -0.019 0.000 0.299 108 H C 2.243 177.561 175.328 -0.016 0.000 1.097 108 H CA 1.573 57.661 56.048 0.068 0.000 1.311 108 H CB -0.132 29.704 29.762 0.123 0.000 1.377 108 H HN 0.321 nan 8.280 nan 0.000 0.504 109 L N 0.125 121.428 121.223 0.133 0.000 2.017 109 L HA -0.159 4.170 4.340 -0.019 0.000 0.208 109 L C 2.838 179.623 176.870 -0.142 0.000 1.073 109 L CA 0.823 55.711 54.840 0.080 0.000 0.745 109 L CB -0.473 41.708 42.059 0.203 0.000 0.894 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 A N -0.340 122.228 122.820 -0.420 0.000 2.019 110 A HA -0.160 4.149 4.320 -0.019 0.000 0.219 110 A C 2.048 179.196 177.584 -0.728 0.000 1.164 110 A CA 2.054 53.592 52.037 -0.831 0.000 0.644 110 A CB -0.630 17.486 19.000 -1.474 0.000 0.805 110 A HN 0.526 nan 8.150 nan 0.000 0.449 111 T N -6.822 107.403 114.554 -0.549 0.000 3.145 111 T HA 0.339 4.678 4.350 -0.019 0.000 0.281 111 T C 0.161 174.586 174.700 -0.457 0.000 1.003 111 T CA 0.190 61.980 62.100 -0.516 0.000 0.901 111 T CB -0.439 68.426 68.868 -0.004 0.000 1.112 111 T HN 0.671 nan 8.240 nan 0.000 0.535 112 Y N 0.964 121.217 120.300 -0.077 0.000 4.272 112 Y HA -0.247 4.292 4.550 -0.019 0.000 0.232 112 Y C 1.166 177.013 175.900 -0.089 0.000 1.149 112 Y CA 0.520 58.579 58.100 -0.069 0.000 1.961 112 Y CB -3.147 35.272 38.460 -0.068 0.000 1.611 112 Y HN 0.616 nan 8.280 nan 0.000 0.682 113 T N -4.518 110.005 114.554 -0.051 0.000 3.228 113 T HA 0.696 5.035 4.350 -0.019 0.000 0.278 113 T C 1.448 176.084 174.700 -0.106 0.000 1.014 113 T CA 0.180 62.166 62.100 -0.189 0.000 0.904 113 T CB 0.556 69.049 68.868 -0.625 0.000 1.110 113 T HN 0.482 nan 8.240 nan 0.000 0.541 114 A N 1.390 124.234 122.820 0.040 0.000 2.067 114 A HA 0.558 4.867 4.320 -0.019 0.000 0.219 114 A C 1.920 179.599 177.584 0.158 0.000 1.158 114 A CA 0.782 52.856 52.037 0.061 0.000 0.661 114 A CB -0.783 18.256 19.000 0.064 0.000 0.801 114 A HN 1.476 nan 8.150 nan 0.000 0.452 115 G N -3.265 105.704 108.800 0.281 0.000 2.165 115 G HA2 0.424 4.372 3.960 -0.019 0.000 0.144 115 G HA3 0.424 4.372 3.960 -0.019 0.000 0.144 115 G C 0.939 176.118 174.900 0.465 0.000 1.049 115 G CA 0.322 45.673 45.100 0.417 0.000 0.741 115 G HN 1.980 nan 8.290 nan 0.000 0.493 116 G N -0.599 108.513 108.800 0.519 0.000 2.215 116 G HA2 -0.075 3.874 3.960 -0.019 0.000 0.198 116 G HA3 -0.075 3.874 3.960 -0.019 0.000 0.198 116 G C 0.339 175.457 174.900 0.363 0.000 1.047 116 G CA -0.046 45.248 45.100 0.323 0.000 0.747 116 G HN 1.193 nan 8.290 nan 0.000 0.495 117 L N 1.554 122.851 121.223 0.124 0.000 2.490 117 L HA 0.272 4.601 4.340 -0.019 0.000 0.274 117 L C -0.865 176.020 176.870 0.025 0.000 1.201 117 L CA -1.415 53.265 54.840 -0.267 0.000 0.869 117 L CB 0.432 42.265 42.059 -0.376 0.000 1.123 117 L HN 0.116 nan 8.230 nan 0.000 0.484 118 P HA -0.045 nan 4.420 nan 0.000 0.272 118 P C 0.498 177.877 177.300 0.133 0.000 1.223 118 P CA -0.506 62.680 63.100 0.145 0.000 0.784 118 P CB 0.960 32.785 31.700 0.208 0.000 0.923 119 L N 0.876 122.171 121.223 0.121 0.000 2.013 119 L HA -0.139 4.190 4.340 -0.019 0.000 0.212 119 L C 0.774 177.705 176.870 0.100 0.000 1.073 119 L CA 2.077 56.986 54.840 0.116 0.000 0.753 119 L CB -0.766 41.355 42.059 0.104 0.000 0.890 119 L HN 0.345 nan 8.230 nan 0.000 0.432 120 Q N -0.334 119.509 119.800 0.072 0.000 2.342 120 Q HA 0.389 4.718 4.340 -0.019 0.000 0.267 120 Q C -0.830 175.154 176.000 -0.028 0.000 1.038 120 Q CA -0.861 54.962 55.803 0.032 0.000 0.832 120 Q CB 2.060 30.795 28.738 -0.005 0.000 1.323 120 Q HN -0.049 nan 8.270 nan 0.000 0.448 121 V N 3.711 123.567 119.914 -0.097 0.000 2.585 121 V HA 0.086 4.195 4.120 -0.019 0.000 0.296 121 V C -1.932 173.959 176.094 -0.339 0.000 1.035 121 V CA -0.953 61.105 62.300 -0.403 0.000 1.084 121 V CB 0.059 31.689 31.823 -0.321 0.000 0.953 121 V HN 0.593 nan 8.190 nan 0.000 0.483 122 P HA 0.040 nan 4.420 nan 0.000 0.266 122 P C 0.525 177.727 177.300 -0.163 0.000 1.195 122 P CA 0.053 63.014 63.100 -0.233 0.000 0.768 122 P CB 0.519 32.094 31.700 -0.209 0.000 0.838 123 D N 1.246 121.597 120.400 -0.082 0.000 2.221 123 D HA -0.174 4.455 4.640 -0.019 0.000 0.204 123 D C 1.118 177.394 176.300 -0.040 0.000 0.982 123 D CA 1.296 55.270 54.000 -0.044 0.000 0.857 123 D CB 0.137 40.927 40.800 -0.018 0.000 0.934 123 D HN 0.427 nan 8.370 nan 0.000 0.475 124 E N -0.691 119.481 120.200 -0.046 0.000 2.358 124 E HA 0.034 4.372 4.350 -0.019 0.000 0.195 124 E C 0.225 176.804 176.600 -0.034 0.000 1.010 124 E CA 0.076 56.460 56.400 -0.028 0.000 0.856 124 E CB 0.277 29.968 29.700 -0.014 0.000 0.795 124 E HN 0.070 nan 8.360 nan 0.000 0.504 125 V N 1.953 121.820 119.914 -0.078 0.000 2.446 125 V HA 0.010 4.119 4.120 -0.019 0.000 0.276 125 V C 0.795 176.863 176.094 -0.043 0.000 1.030 125 V CA 0.672 62.927 62.300 -0.075 0.000 1.033 125 V CB 0.919 32.624 31.823 -0.197 0.000 0.993 125 V HN 0.161 nan 8.190 nan 0.000 0.477 126 K N 2.232 122.629 120.400 -0.005 0.000 2.509 126 K HA 0.168 4.476 4.320 -0.019 0.000 0.205 126 K C 1.063 177.674 176.600 0.018 0.000 1.336 126 K CA 0.365 56.653 56.287 0.003 0.000 0.912 126 K CB 0.303 32.807 32.500 0.006 0.000 1.568 126 K HN 0.698 nan 8.250 nan 0.000 0.475 127 S N 0.699 116.418 115.700 0.033 0.000 2.617 127 S HA -0.002 4.457 4.470 -0.019 0.000 0.259 127 S C 1.333 175.976 174.600 0.073 0.000 1.301 127 S CA 0.045 58.272 58.200 0.044 0.000 0.984 127 S CB 1.290 64.519 63.200 0.048 0.000 0.954 127 S HN 0.287 nan 8.310 nan 0.000 0.572 128 S N 0.615 116.363 115.700 0.079 0.000 2.402 128 S HA -0.104 4.355 4.470 -0.019 0.000 0.229 128 S C 1.795 176.514 174.600 0.198 0.000 1.021 128 S CA 1.067 59.343 58.200 0.127 0.000 0.974 128 S CB -1.143 62.113 63.200 0.092 0.000 0.800 128 S HN 0.655 nan 8.310 nan 0.000 0.484 129 S N 2.278 118.063 115.700 0.141 0.000 2.368 129 S HA -0.079 4.379 4.470 -0.019 0.000 0.224 129 S C 1.551 176.235 174.600 0.141 0.000 1.029 129 S CA 1.235 59.515 58.200 0.133 0.000 0.988 129 S CB -0.588 62.665 63.200 0.088 0.000 0.838 129 S HN 0.549 nan 8.310 nan 0.000 0.462 130 D N 1.643 122.116 120.400 0.123 0.000 2.104 130 D HA -0.073 4.555 4.640 -0.019 0.000 0.194 130 D C 1.919 178.333 176.300 0.189 0.000 0.994 130 D CA 0.752 54.825 54.000 0.121 0.000 0.830 130 D CB -0.409 40.434 40.800 0.073 0.000 0.959 130 D HN 0.258 nan 8.370 nan 0.000 0.452 131 L N 0.181 121.550 121.223 0.243 0.000 2.017 131 L HA -0.179 4.149 4.340 -0.019 0.000 0.208 131 L C 2.463 179.666 176.870 0.555 0.000 1.073 131 L CA 0.694 55.778 54.840 0.405 0.000 0.745 131 L CB -0.278 42.053 42.059 0.454 0.000 0.894 131 L HN 0.095 nan 8.230 nan 0.000 0.432 132 L N 0.295 121.796 121.223 0.463 0.000 1.989 132 L HA -0.272 4.056 4.340 -0.019 0.000 0.211 132 L C 2.706 179.611 176.870 0.059 0.000 1.071 132 L CA 1.919 56.824 54.840 0.108 0.000 0.749 132 L CB -0.676 41.410 42.059 0.044 0.000 0.890 132 L HN 0.149 nan 8.230 nan 0.000 0.431 133 R N -1.525 119.047 120.500 0.120 0.000 2.091 133 R HA -0.257 4.072 4.340 -0.019 0.000 0.238 133 R C 2.341 178.730 176.300 0.149 0.000 1.136 133 R CA 2.011 58.175 56.100 0.106 0.000 0.959 133 R CB -0.638 29.726 30.300 0.106 0.000 0.856 133 R HN 0.479 nan 8.270 nan 0.000 0.437 134 F N 0.115 120.089 119.950 0.040 0.000 2.102 134 F HA -0.208 4.309 4.527 -0.017 0.000 0.298 134 F C 1.365 177.188 175.800 0.039 0.000 1.105 134 F CA 1.496 59.485 58.000 -0.019 0.000 1.239 134 F CB -0.554 38.355 39.000 -0.152 0.000 0.991 134 F HN 0.012 nan 8.300 nan 0.000 0.474 135 Y N 0.494 120.751 120.300 -0.072 0.000 2.314 135 Y HA -0.122 4.417 4.550 -0.018 0.000 0.293 135 Y C 2.601 178.656 175.900 0.259 0.000 1.129 135 Y CA 1.274 59.372 58.100 -0.004 0.000 1.201 135 Y CB -0.804 37.660 38.460 0.007 0.000 0.999 135 Y HN 0.138 nan 8.280 nan 0.000 0.541 136 Q N 0.150 120.070 119.800 0.200 0.000 2.079 136 Q HA -0.167 4.162 4.340 -0.019 0.000 0.200 136 Q C 1.392 177.505 176.000 0.188 0.000 0.974 136 Q CA 1.462 57.376 55.803 0.184 0.000 0.840 136 Q CB -0.540 28.214 28.738 0.027 0.000 0.898 136 Q HN 0.659 nan 8.270 nan 0.000 0.430 137 N N -0.651 118.118 118.700 0.115 0.000 2.463 137 N HA -0.068 4.660 4.740 -0.019 0.000 0.181 137 N C -0.011 175.527 175.510 0.045 0.000 1.078 137 N CA -0.372 52.715 53.050 0.061 0.000 0.902 137 N CB 0.087 38.607 38.487 0.054 0.000 0.970 137 N HN 0.174 nan 8.380 nan 0.000 0.451 138 W N 3.013 124.233 121.300 -0.133 0.000 2.308 138 W HA 0.057 4.706 4.660 -0.019 0.000 0.324 138 W C -0.571 175.847 176.519 -0.169 0.000 1.387 138 W CA -0.181 57.045 57.345 -0.197 0.000 1.250 138 W CB 0.506 29.802 29.460 -0.274 0.000 1.257 138 W HN -0.067 nan 8.180 nan 0.000 0.554 139 Q N 8.723 128.036 119.800 -0.812 0.000 2.347 139 Q HA 0.305 4.633 4.340 -0.019 0.000 0.262 139 Q C -2.054 173.127 176.000 -1.365 0.000 0.980 139 Q CA -2.165 53.077 55.803 -0.935 0.000 0.867 139 Q CB 1.114 29.565 28.738 -0.478 0.000 1.242 139 Q HN 0.383 nan 8.270 nan 0.000 0.453 140 P HA 0.095 nan 4.420 nan 0.000 0.271 140 P C -0.180 176.716 177.300 -0.674 0.000 1.216 140 P CA 0.033 62.441 63.100 -1.153 0.000 0.776 140 P CB 1.050 32.172 31.700 -0.964 0.000 0.881 141 A N 3.302 125.711 122.820 -0.686 0.000 2.021 141 A HA 0.087 4.395 4.320 -0.019 0.000 0.216 141 A C 0.429 177.534 177.584 -0.799 0.000 1.163 141 A CA 0.673 52.181 52.037 -0.882 0.000 0.676 141 A CB -0.236 17.917 19.000 -1.411 0.000 0.818 141 A HN 0.585 nan 8.150 nan 0.000 0.453 142 W N -2.422 118.823 121.300 -0.093 0.000 2.975 142 W HA 0.682 5.330 4.660 -0.019 0.000 0.342 142 W C 0.092 176.548 176.519 -0.106 0.000 1.168 142 W CA -1.376 55.920 57.345 -0.082 0.000 1.141 142 W CB 0.882 30.309 29.460 -0.056 0.000 1.445 142 W HN 0.151 nan 8.180 nan 0.000 0.560 143 A N 3.214 126.126 122.820 0.155 0.000 2.425 143 A HA 0.461 4.770 4.320 -0.019 0.000 0.242 143 A C -2.042 175.546 177.584 0.007 0.000 1.077 143 A CA -0.804 51.258 52.037 0.042 0.000 0.781 143 A CB -0.803 18.219 19.000 0.036 0.000 1.020 143 A HN 0.178 nan 8.150 nan 0.000 0.494 144 P HA 0.252 nan 4.420 nan 0.000 0.271 144 P C 0.709 177.819 177.300 -0.316 0.000 1.218 144 P CA 1.387 64.296 63.100 -0.318 0.000 0.780 144 P CB 0.627 32.071 31.700 -0.427 0.000 0.901 145 G N 1.832 110.366 108.800 -0.444 0.000 2.176 145 G HA2 -0.267 3.681 3.960 -0.019 0.000 0.252 145 G HA3 -0.267 3.681 3.960 -0.019 0.000 0.252 145 G C 0.612 175.435 174.900 -0.127 0.000 1.024 145 G CA 0.769 45.768 45.100 -0.167 0.000 0.755 145 G HN 0.758 nan 8.290 nan 0.000 0.507 146 T N -4.825 109.618 114.554 -0.185 0.000 3.019 146 T HA 0.432 4.771 4.350 -0.019 0.000 0.247 146 T C 0.655 175.192 174.700 -0.271 0.000 0.992 146 T CA 0.826 62.843 62.100 -0.138 0.000 1.036 146 T CB 0.577 69.406 68.868 -0.066 0.000 1.063 146 T HN 0.403 nan 8.240 nan 0.000 0.476 147 Q N 0.650 120.229 119.800 -0.368 0.000 2.372 147 Q HA 0.483 4.812 4.340 -0.019 0.000 0.273 147 Q C -1.423 174.351 176.000 -0.377 0.000 1.078 147 Q CA -0.702 54.781 55.803 -0.532 0.000 0.806 147 Q CB 3.341 31.358 28.738 -1.201 0.000 1.332 147 Q HN 0.264 nan 8.270 nan 0.000 0.435 148 R N 2.090 122.411 120.500 -0.298 0.000 2.265 148 R HA 0.510 4.839 4.340 -0.019 0.000 0.319 148 R C -1.397 174.881 176.300 -0.037 0.000 1.006 148 R CA -0.503 55.524 56.100 -0.121 0.000 0.880 148 R CB 0.575 30.842 30.300 -0.054 0.000 1.077 148 R HN 0.448 nan 8.270 nan 0.000 0.454 149 L N 5.798 127.086 121.223 0.108 0.000 2.457 149 L HA 0.250 4.579 4.340 -0.019 0.000 0.266 149 L C -1.469 175.471 176.870 0.116 0.000 0.979 149 L CA -0.668 54.273 54.840 0.169 0.000 0.857 149 L CB 1.020 43.296 42.059 0.362 0.000 1.213 149 L HN 0.598 nan 8.230 nan 0.000 0.418 150 Y N 4.453 124.652 120.300 -0.169 0.000 2.810 150 Y HA 0.365 4.904 4.550 -0.019 0.000 0.332 150 Y C 0.160 175.899 175.900 -0.270 0.000 1.243 150 Y CA 1.049 58.832 58.100 -0.529 0.000 1.537 150 Y CB 0.501 38.701 38.460 -0.432 0.000 1.265 150 Y HN 0.791 nan 8.280 nan 0.000 0.572 151 A N 5.621 128.158 122.820 -0.471 0.000 2.491 151 A HA 0.289 4.597 4.320 -0.019 0.000 0.293 151 A C -0.096 177.485 177.584 -0.006 0.000 1.047 151 A CA -0.873 51.135 52.037 -0.048 0.000 0.735 151 A CB 0.753 19.807 19.000 0.089 0.000 1.281 151 A HN 0.776 nan 8.150 nan 0.000 0.398 152 N N 1.133 119.880 118.700 0.078 0.000 2.244 152 N HA -0.138 4.591 4.740 -0.019 0.000 0.183 152 N C 2.012 177.629 175.510 0.178 0.000 1.016 152 N CA 1.820 54.961 53.050 0.151 0.000 0.866 152 N CB -0.024 38.600 38.487 0.227 0.000 0.980 152 N HN 0.843 nan 8.380 nan 0.000 0.430 153 S N -0.885 114.932 115.700 0.194 0.000 2.474 153 S HA 0.011 4.469 4.470 -0.019 0.000 0.235 153 S C 2.050 176.848 174.600 0.329 0.000 0.997 153 S CA 0.999 59.378 58.200 0.300 0.000 0.949 153 S CB -0.038 63.362 63.200 0.334 0.000 0.766 153 S HN 0.190 nan 8.310 nan 0.000 0.517 154 S N 1.198 117.030 115.700 0.220 0.000 2.324 154 S HA 0.138 4.597 4.470 -0.019 0.000 0.210 154 S C 1.679 176.368 174.600 0.149 0.000 1.027 154 S CA 0.605 58.913 58.200 0.180 0.000 0.945 154 S CB -0.576 62.735 63.200 0.186 0.000 0.908 154 S HN 0.456 nan 8.310 nan 0.000 0.496 155 I N 2.009 122.663 120.570 0.139 0.000 2.361 155 I HA 0.023 4.182 4.170 -0.019 0.000 0.251 155 I C 2.100 178.295 176.117 0.130 0.000 1.133 155 I CA 1.594 62.951 61.300 0.095 0.000 1.413 155 I CB -0.875 37.174 38.000 0.082 0.000 1.073 155 I HN 0.404 nan 8.210 nan 0.000 0.424 156 G N 0.355 109.213 108.800 0.098 0.000 2.418 156 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.217 156 G HA3 -0.268 3.680 3.960 -0.019 0.000 0.217 156 G C 1.591 176.466 174.900 -0.041 0.000 1.158 156 G CA 0.989 46.089 45.100 0.001 0.000 0.771 156 G HN 0.422 nan 8.290 nan 0.000 0.545 157 L N -0.211 121.038 121.223 0.043 0.000 2.093 157 L HA 0.162 4.491 4.340 -0.019 0.000 0.208 157 L C 2.415 179.243 176.870 -0.070 0.000 1.085 157 L CA 1.393 56.196 54.840 -0.061 0.000 0.755 157 L CB -0.721 41.254 42.059 -0.140 0.000 0.904 157 L HN 0.240 nan 8.230 nan 0.000 0.435 158 F N 0.327 120.218 119.950 -0.099 0.000 2.126 158 F HA -0.104 4.411 4.527 -0.019 0.000 0.299 158 F C 2.145 177.880 175.800 -0.108 0.000 1.096 158 F CA 1.814 59.755 58.000 -0.099 0.000 1.255 158 F CB -0.959 37.992 39.000 -0.082 0.000 0.997 158 F HN 0.113 nan 8.300 nan 0.000 0.479 159 G N -0.332 108.345 108.800 -0.205 0.000 2.418 159 G HA2 -0.204 3.745 3.960 -0.019 0.000 0.217 159 G HA3 -0.204 3.745 3.960 -0.019 0.000 0.217 159 G C 1.818 176.567 174.900 -0.253 0.000 1.158 159 G CA 0.875 45.831 45.100 -0.239 0.000 0.771 159 G HN 0.647 nan 8.290 nan 0.000 0.545 160 A N 0.559 123.183 122.820 -0.327 0.000 1.873 160 A HA 0.122 4.430 4.320 -0.019 0.000 0.215 160 A C 2.437 179.837 177.584 -0.307 0.000 1.186 160 A CA 1.242 53.100 52.037 -0.297 0.000 0.616 160 A CB -0.399 18.398 19.000 -0.338 0.000 0.823 160 A HN 0.342 nan 8.150 nan 0.000 0.442 161 L N -0.876 120.130 121.223 -0.361 0.000 2.093 161 L HA -0.141 4.187 4.340 -0.019 0.000 0.208 161 L C 3.032 179.611 176.870 -0.485 0.000 1.085 161 L CA 0.946 55.565 54.840 -0.369 0.000 0.755 161 L CB -0.628 41.259 42.059 -0.287 0.000 0.904 161 L HN 0.439 nan 8.230 nan 0.000 0.435 162 A N 0.214 122.674 122.820 -0.599 0.000 2.019 162 A HA -0.131 4.178 4.320 -0.019 0.000 0.219 162 A C 2.063 179.413 177.584 -0.390 0.000 1.164 162 A CA 1.767 53.421 52.037 -0.638 0.000 0.644 162 A CB -0.641 17.817 19.000 -0.904 0.000 0.805 162 A HN 0.371 nan 8.150 nan 0.000 0.449 163 V N -3.830 115.921 119.914 -0.272 0.000 3.647 163 V HA 0.156 4.264 4.120 -0.019 0.000 0.279 163 V C 1.551 177.557 176.094 -0.148 0.000 1.314 163 V CA 0.903 63.094 62.300 -0.182 0.000 1.125 163 V CB -0.368 31.384 31.823 -0.119 0.000 0.907 163 V HN 0.391 nan 8.190 nan 0.000 0.434 164 K N 1.313 121.615 120.400 -0.163 0.000 2.025 164 K HA 0.002 4.311 4.320 -0.019 0.000 0.207 164 K C -0.082 176.493 176.600 -0.042 0.000 1.049 164 K CA 1.896 58.126 56.287 -0.094 0.000 0.933 164 K CB -1.283 31.176 32.500 -0.069 0.000 0.714 164 K HN 0.468 nan 8.250 nan 0.000 0.438 165 P HA -0.158 nan 4.420 nan 0.000 0.219 165 P C 1.263 178.550 177.300 -0.021 0.000 1.146 165 P CA 1.380 64.488 63.100 0.014 0.000 0.808 165 P CB -0.021 31.707 31.700 0.047 0.000 0.779 166 S N -1.317 114.351 115.700 -0.054 0.000 2.423 166 S HA 0.029 4.488 4.470 -0.019 0.000 0.231 166 S C 1.861 176.429 174.600 -0.053 0.000 1.014 166 S CA 1.004 59.168 58.200 -0.060 0.000 0.965 166 S CB -1.557 61.589 63.200 -0.089 0.000 0.785 166 S HN 0.300 nan 8.310 nan 0.000 0.495 167 G N 0.566 109.335 108.800 -0.051 0.000 2.148 167 G HA2 -0.221 3.728 3.960 -0.019 0.000 0.254 167 G HA3 -0.221 3.728 3.960 -0.019 0.000 0.254 167 G C -0.113 174.754 174.900 -0.056 0.000 0.981 167 G CA 0.541 45.614 45.100 -0.046 0.000 0.670 167 G HN 0.588 nan 8.290 nan 0.000 0.528 168 L N 1.044 122.224 121.223 -0.072 0.000 2.334 168 L HA 0.686 5.015 4.340 -0.019 0.000 0.272 168 L C 1.286 178.107 176.870 -0.082 0.000 1.020 168 L CA -0.535 54.256 54.840 -0.082 0.000 0.812 168 L CB 1.787 43.781 42.059 -0.107 0.000 1.264 168 L HN 0.336 nan 8.230 nan 0.000 0.439 169 S N 0.121 115.778 115.700 -0.073 0.000 2.589 169 S HA 0.063 4.521 4.470 -0.019 0.000 0.265 169 S C 0.880 175.446 174.600 -0.056 0.000 1.342 169 S CA -0.312 57.858 58.200 -0.049 0.000 1.005 169 S CB 0.452 63.630 63.200 -0.036 0.000 0.909 169 S HN 0.555 nan 8.310 nan 0.000 0.555 170 F N 1.741 121.597 119.950 -0.156 0.000 2.120 170 F HA -0.098 4.418 4.527 -0.019 0.000 0.300 170 F C 2.081 177.767 175.800 -0.190 0.000 1.095 170 F CA 2.223 60.115 58.000 -0.180 0.000 1.249 170 F CB -0.543 38.350 39.000 -0.179 0.000 0.995 170 F HN 0.712 nan 8.300 nan 0.000 0.480 171 E N 0.043 120.206 120.200 -0.062 0.000 2.072 171 E HA -0.213 4.126 4.350 -0.019 0.000 0.191 171 E C 2.221 178.686 176.600 -0.225 0.000 0.985 171 E CA 1.547 57.867 56.400 -0.135 0.000 0.801 171 E CB -0.459 29.231 29.700 -0.016 0.000 0.750 171 E HN 0.543 nan 8.360 nan 0.000 0.452 172 Q N -0.003 119.696 119.800 -0.168 0.000 2.050 172 Q HA -0.128 4.201 4.340 -0.019 0.000 0.202 172 Q C 2.254 178.112 176.000 -0.236 0.000 0.980 172 Q CA 1.425 57.131 55.803 -0.163 0.000 0.840 172 Q CB -0.247 28.424 28.738 -0.113 0.000 0.898 172 Q HN 0.320 nan 8.270 nan 0.000 0.424 173 A N 0.671 123.317 122.820 -0.290 0.000 1.883 173 A HA -0.246 4.063 4.320 -0.019 0.000 0.217 173 A C 2.039 179.348 177.584 -0.458 0.000 1.186 173 A CA 1.745 53.581 52.037 -0.335 0.000 0.624 173 A CB -0.532 18.260 19.000 -0.348 0.000 0.822 173 A HN 0.355 nan 8.150 nan 0.000 0.444 174 M N -0.798 118.387 119.600 -0.690 0.000 2.086 174 M HA -0.160 4.309 4.480 -0.019 0.000 0.261 174 M C 2.176 177.918 176.300 -0.930 0.000 1.067 174 M CA 2.360 57.110 55.300 -0.917 0.000 1.116 174 M CB -0.552 31.326 32.600 -1.203 0.000 1.348 174 M HN 0.484 nan 8.290 nan 0.000 0.407 175 Q N -0.726 118.681 119.800 -0.655 0.000 2.030 175 Q HA -0.135 4.194 4.340 -0.019 0.000 0.204 175 Q C 1.771 177.646 176.000 -0.209 0.000 0.986 175 Q CA 2.978 58.579 55.803 -0.336 0.000 0.843 175 Q CB -0.776 27.873 28.738 -0.147 0.000 0.904 175 Q HN 0.572 nan 8.270 nan 0.000 0.420 176 T N 0.089 114.523 114.554 -0.200 0.000 2.985 176 T HA 0.031 4.370 4.350 -0.019 0.000 0.266 176 T C 1.448 176.077 174.700 -0.118 0.000 1.076 176 T CA 1.219 63.242 62.100 -0.129 0.000 1.135 176 T CB -0.026 68.774 68.868 -0.114 0.000 0.890 176 T HN 0.296 nan 8.240 nan 0.000 0.480 177 R N -0.286 120.115 120.500 -0.165 0.000 2.254 177 R HA 0.296 4.625 4.340 -0.019 0.000 0.193 177 R C 1.566 177.821 176.300 -0.075 0.000 0.929 177 R CA 0.236 56.267 56.100 -0.116 0.000 1.038 177 R CB 0.420 30.638 30.300 -0.135 0.000 1.009 177 R HN 0.212 nan 8.270 nan 0.000 0.512 178 V N -0.661 119.178 119.914 -0.125 0.000 3.001 178 V HA 0.031 4.140 4.120 -0.019 0.000 0.228 178 V C 1.494 177.673 176.094 0.141 0.000 1.204 178 V CA 0.538 62.844 62.300 0.010 0.000 1.247 178 V CB -0.319 31.480 31.823 -0.041 0.000 1.093 178 V HN -0.026 nan 8.190 nan 0.000 0.504 179 F N 1.481 121.364 119.950 -0.111 0.000 2.051 179 F HA -0.156 4.359 4.527 -0.019 0.000 0.296 179 F C 2.634 178.360 175.800 -0.124 0.000 1.122 179 F CA 1.557 59.457 58.000 -0.166 0.000 1.201 179 F CB -1.245 37.574 39.000 -0.303 0.000 0.978 179 F HN 0.193 nan 8.300 nan 0.000 0.472 180 Q N -0.254 119.592 119.800 0.076 0.000 2.020 180 Q HA -0.158 4.170 4.340 -0.019 0.000 0.202 180 Q C -0.295 175.715 176.000 0.017 0.000 0.982 180 Q CA 1.856 57.663 55.803 0.008 0.000 0.838 180 Q CB -1.491 27.233 28.738 -0.023 0.000 0.899 180 Q HN 0.264 nan 8.270 nan 0.000 0.423 181 P HA -0.146 nan 4.420 nan 0.000 0.219 181 P C 0.621 177.953 177.300 0.055 0.000 1.146 181 P CA 1.209 64.328 63.100 0.032 0.000 0.808 181 P CB 0.058 31.778 31.700 0.032 0.000 0.779 182 L N -1.497 119.784 121.223 0.096 0.000 2.607 182 L HA 0.160 4.488 4.340 -0.019 0.000 0.228 182 L C 0.225 177.145 176.870 0.083 0.000 1.123 182 L CA -0.033 54.880 54.840 0.121 0.000 0.890 182 L CB -0.397 41.806 42.059 0.240 0.000 1.103 182 L HN -0.089 nan 8.230 nan 0.000 0.468 183 K N 0.380 120.803 120.400 0.039 0.000 3.117 183 K HA -0.161 4.147 4.320 -0.019 0.000 0.269 183 K C -0.231 176.353 176.600 -0.027 0.000 1.098 183 K CA 0.711 56.998 56.287 0.000 0.000 0.785 183 K CB -2.380 30.127 32.500 0.011 0.000 1.242 183 K HN 0.362 nan 8.250 nan 0.000 0.491 184 L N 1.296 122.481 121.223 -0.063 0.000 2.422 184 L HA 0.165 4.494 4.340 -0.019 0.000 0.256 184 L C 1.060 177.689 176.870 -0.402 0.000 1.202 184 L CA -0.398 54.322 54.840 -0.200 0.000 1.119 184 L CB 0.030 41.936 42.059 -0.256 0.000 1.383 184 L HN 0.044 nan 8.230 nan 0.000 0.411 185 N N -0.091 118.411 118.700 -0.330 0.000 2.398 185 N HA -0.012 4.717 4.740 -0.019 0.000 0.188 185 N C 0.386 175.345 175.510 -0.919 0.000 1.122 185 N CA 0.531 53.263 53.050 -0.529 0.000 0.866 185 N CB 0.226 38.494 38.487 -0.365 0.000 0.970 185 N HN 0.558 nan 8.380 nan 0.000 0.462 186 H N -1.372 117.364 119.070 -0.556 0.000 2.562 186 H HA 0.316 4.860 4.556 -0.019 0.000 0.249 186 H C -0.606 174.254 175.328 -0.780 0.000 1.195 186 H CA -0.168 55.580 56.048 -0.499 0.000 0.938 186 H CB 0.443 30.133 29.762 -0.121 0.000 1.891 186 H HN -0.180 nan 8.280 nan 0.000 0.595 187 T N 0.497 114.302 114.554 -1.249 0.000 2.812 187 T HA 0.336 4.674 4.350 -0.019 0.000 0.282 187 T C -0.979 172.840 174.700 -1.468 0.000 0.990 187 T CA -0.626 60.730 62.100 -1.240 0.000 0.960 187 T CB 0.988 68.988 68.868 -1.446 0.000 0.948 187 T HN 0.264 nan 8.240 nan 0.000 0.438 188 W N 2.089 123.087 121.300 -0.503 0.000 2.915 188 W HA 0.563 5.213 4.660 -0.017 0.000 0.337 188 W C 0.700 177.098 176.519 -0.201 0.000 1.102 188 W CA -0.911 56.261 57.345 -0.289 0.000 1.224 188 W CB 0.910 30.201 29.460 -0.282 0.000 1.416 188 W HN 0.497 nan 8.180 nan 0.000 0.503 189 I N 1.676 122.344 120.570 0.163 0.000 2.333 189 I HA -0.101 4.058 4.170 -0.019 0.000 0.246 189 I C 0.352 176.476 176.117 0.013 0.000 1.106 189 I CA 0.992 62.333 61.300 0.069 0.000 1.411 189 I CB -0.076 37.974 38.000 0.084 0.000 1.082 189 I HN 0.332 nan 8.210 nan 0.000 0.420 190 N N 1.129 119.850 118.700 0.035 0.000 2.442 190 N HA 0.254 4.983 4.740 -0.019 0.000 0.274 190 N C -0.867 174.539 175.510 -0.173 0.000 1.002 190 N CA -0.291 52.719 53.050 -0.067 0.000 0.910 190 N CB 2.786 41.239 38.487 -0.056 0.000 1.244 190 N HN -0.202 nan 8.380 nan 0.000 0.492 191 V N 3.940 123.655 119.914 -0.331 0.000 2.485 191 V HA 0.121 4.230 4.120 -0.019 0.000 0.287 191 V C -1.695 174.066 176.094 -0.556 0.000 1.022 191 V CA -0.840 61.101 62.300 -0.599 0.000 1.067 191 V CB 0.055 31.458 31.823 -0.699 0.000 0.967 191 V HN 0.503 nan 8.190 nan 0.000 0.479 192 P HA 0.273 nan 4.420 nan 0.000 0.274 192 P C -2.113 174.957 177.300 -0.382 0.000 1.237 192 P CA -1.709 61.063 63.100 -0.547 0.000 0.793 192 P CB 0.116 31.399 31.700 -0.695 0.000 0.977 193 P HA -0.206 nan 4.420 nan 0.000 0.217 193 P C 1.211 178.424 177.300 -0.145 0.000 1.148 193 P CA 1.811 64.819 63.100 -0.153 0.000 0.828 193 P CB -0.387 31.250 31.700 -0.105 0.000 0.783 194 A N -0.088 122.630 122.820 -0.171 0.000 2.019 194 A HA -0.182 4.126 4.320 -0.019 0.000 0.219 194 A C 1.926 179.432 177.584 -0.129 0.000 1.164 194 A CA 1.446 53.406 52.037 -0.129 0.000 0.644 194 A CB -0.747 18.181 19.000 -0.119 0.000 0.805 194 A HN 0.126 nan 8.150 nan 0.000 0.449 195 E N -0.661 119.404 120.200 -0.225 0.000 2.474 195 E HA -0.017 4.322 4.350 -0.019 0.000 0.195 195 E C 1.493 178.013 176.600 -0.133 0.000 1.039 195 E CA 0.097 56.381 56.400 -0.194 0.000 0.881 195 E CB -0.004 29.463 29.700 -0.389 0.000 0.970 195 E HN 0.816 nan 8.360 nan 0.000 0.486 196 E N 2.176 122.310 120.200 -0.109 0.000 2.070 196 E HA -0.262 4.077 4.350 -0.019 0.000 0.197 196 E C 1.832 178.433 176.600 0.001 0.000 1.004 196 E CA 1.799 58.176 56.400 -0.039 0.000 0.805 196 E CB 0.096 29.778 29.700 -0.030 0.000 0.744 196 E HN 0.257 nan 8.360 nan 0.000 0.451 197 K N -0.065 120.336 120.400 0.001 0.000 2.147 197 K HA -0.111 4.198 4.320 -0.019 0.000 0.205 197 K C 1.695 178.312 176.600 0.029 0.000 1.049 197 K CA 1.591 57.892 56.287 0.024 0.000 0.936 197 K CB -0.183 32.331 32.500 0.023 0.000 0.722 197 K HN 0.021 nan 8.250 nan 0.000 0.446 198 N N -0.013 118.698 118.700 0.019 0.000 2.409 198 N HA -0.110 4.618 4.740 -0.019 0.000 0.179 198 N C -0.259 175.275 175.510 0.041 0.000 1.032 198 N CA 0.436 53.499 53.050 0.021 0.000 0.898 198 N CB -0.134 38.363 38.487 0.018 0.000 0.971 198 N HN 0.203 nan 8.380 nan 0.000 0.441 199 Y N 2.917 123.130 120.300 -0.146 0.000 2.637 199 Y HA 0.288 4.829 4.550 -0.015 0.000 0.350 199 Y C 0.286 176.078 175.900 -0.180 0.000 1.069 199 Y CA -1.625 56.345 58.100 -0.217 0.000 1.397 199 Y CB -0.660 37.600 38.460 -0.334 0.000 1.163 199 Y HN -0.050 nan 8.280 nan 0.000 0.527 200 A N 6.232 129.097 122.820 0.074 0.000 2.425 200 A HA 0.158 4.467 4.320 -0.019 0.000 0.242 200 A C -0.620 176.977 177.584 0.023 0.000 1.077 200 A CA -0.370 51.687 52.037 0.033 0.000 0.781 200 A CB 0.142 19.126 19.000 -0.027 0.000 1.020 200 A HN 0.882 nan 8.150 nan 0.000 0.494 201 W N 0.632 121.944 121.300 0.020 0.000 2.316 201 W HA 0.485 5.143 4.660 -0.004 0.000 0.321 201 W C 0.911 177.127 176.519 -0.505 0.000 1.203 201 W CA 0.343 57.512 57.345 -0.293 0.000 1.214 201 W CB 1.220 30.344 29.460 -0.560 0.000 1.169 201 W HN 0.943 nan 8.180 nan 0.000 0.561 202 G N 1.516 110.143 108.800 -0.289 0.000 2.507 202 G HA2 0.439 4.388 3.960 -0.019 0.000 0.271 202 G HA3 0.439 4.388 3.960 -0.019 0.000 0.271 202 G C -2.078 172.426 174.900 -0.659 0.000 1.189 202 G CA -0.414 44.233 45.100 -0.754 0.000 0.859 202 G HN 0.433 nan 8.290 nan 0.000 0.542 203 Y N -0.298 119.924 120.300 -0.130 0.000 2.327 203 Y HA 0.467 5.004 4.550 -0.022 0.000 0.325 203 Y C 0.406 176.297 175.900 -0.014 0.000 0.999 203 Y CA -0.788 57.283 58.100 -0.047 0.000 1.195 203 Y CB 2.040 40.477 38.460 -0.038 0.000 1.132 203 Y HN 0.506 nan 8.280 nan 0.000 0.455 204 R N 2.734 123.294 120.500 0.101 0.000 2.360 204 R HA 0.331 4.660 4.340 -0.019 0.000 0.318 204 R C -0.433 175.909 176.300 0.070 0.000 0.950 204 R CA -0.341 55.807 56.100 0.081 0.000 0.837 204 R CB 0.554 30.890 30.300 0.059 0.000 1.165 204 R HN 0.870 nan 8.270 nan 0.000 0.458 205 E N 2.916 123.155 120.200 0.065 0.000 2.328 205 E HA -0.286 4.052 4.350 -0.019 0.000 0.233 205 E C 0.601 177.226 176.600 0.041 0.000 1.219 205 E CA 0.766 57.192 56.400 0.043 0.000 0.717 205 E CB -1.081 28.636 29.700 0.028 0.000 1.210 205 E HN 1.189 nan 8.360 nan 0.000 0.381 206 G N 0.180 109.021 108.800 0.069 0.000 2.253 206 G HA2 -0.405 3.544 3.960 -0.019 0.000 0.251 206 G HA3 -0.405 3.544 3.960 -0.019 0.000 0.251 206 G C 0.309 175.279 174.900 0.117 0.000 0.998 206 G CA 0.628 45.767 45.100 0.065 0.000 0.621 206 G HN 0.337 nan 8.290 nan 0.000 0.524 207 K N 1.245 121.693 120.400 0.081 0.000 2.234 207 K HA 0.683 4.991 4.320 -0.019 0.000 0.282 207 K C 0.647 177.211 176.600 -0.059 0.000 1.039 207 K CA 0.019 56.307 56.287 0.003 0.000 0.928 207 K CB 0.809 33.290 32.500 -0.030 0.000 1.039 207 K HN 0.544 nan 8.250 nan 0.000 0.470 208 A N 3.561 126.236 122.820 -0.241 0.000 2.454 208 A HA 0.380 4.688 4.320 -0.019 0.000 0.260 208 A C -0.420 176.927 177.584 -0.394 0.000 1.106 208 A CA -0.407 51.270 52.037 -0.599 0.000 0.780 208 A CB 0.020 18.432 19.000 -0.979 0.000 1.044 208 A HN 0.598 nan 8.150 nan 0.000 0.498 209 V N 1.035 120.852 119.914 -0.162 0.000 3.012 209 V HA 0.673 4.782 4.120 -0.019 0.000 0.307 209 V C -0.747 175.480 176.094 0.220 0.000 1.166 209 V CA -0.826 61.512 62.300 0.064 0.000 0.974 209 V CB 1.075 32.933 31.823 0.059 0.000 1.040 209 V HN 0.984 nan 8.190 nan 0.000 0.428 210 H N 0.944 120.196 119.070 0.304 0.000 2.710 210 H HA 0.709 5.256 4.556 -0.015 0.000 0.361 210 H C -0.408 175.041 175.328 0.201 0.000 1.175 210 H CA -0.977 55.188 56.048 0.194 0.000 1.206 210 H CB 2.283 32.039 29.762 -0.010 0.000 1.750 210 H HN 0.771 nan 8.280 nan 0.000 0.553 211 V N 1.952 122.074 119.914 0.347 0.000 2.673 211 V HA -0.013 4.095 4.120 -0.019 0.000 0.303 211 V C -0.186 176.041 176.094 0.223 0.000 1.046 211 V CA 0.270 62.725 62.300 0.259 0.000 1.126 211 V CB 0.723 32.695 31.823 0.249 0.000 0.934 211 V HN 0.730 nan 8.190 nan 0.000 0.487 212 S N 8.001 123.816 115.700 0.191 0.000 2.565 212 S HA 0.426 4.884 4.470 -0.019 0.000 0.276 212 S C -2.212 172.492 174.600 0.173 0.000 1.326 212 S CA -0.648 57.646 58.200 0.156 0.000 1.045 212 S CB 0.997 64.266 63.200 0.114 0.000 0.918 212 S HN 0.828 nan 8.310 nan 0.000 0.505 213 P HA 0.514 nan 4.420 nan 0.000 0.272 213 P C 0.003 177.365 177.300 0.103 0.000 1.223 213 P CA -0.193 62.963 63.100 0.094 0.000 0.784 213 P CB 0.494 32.226 31.700 0.054 0.000 0.923 214 G N -0.677 108.171 108.800 0.080 0.000 2.523 214 G HA2 0.533 4.482 3.960 -0.019 0.000 0.291 214 G HA3 0.533 4.482 3.960 -0.019 0.000 0.291 214 G C -1.609 173.298 174.900 0.011 0.000 1.450 214 G CA -0.375 44.772 45.100 0.078 0.000 0.790 214 G HN 0.504 nan 8.290 nan 0.000 0.496 215 A N -0.044 122.775 122.820 -0.001 0.000 2.488 215 A HA 0.580 4.889 4.320 -0.019 0.000 0.249 215 A C 1.363 178.917 177.584 -0.051 0.000 1.083 215 A CA 0.519 52.536 52.037 -0.034 0.000 0.768 215 A CB -0.510 18.468 19.000 -0.038 0.000 1.017 215 A HN 1.781 nan 8.150 nan 0.000 0.496 216 L N 0.667 121.822 121.223 -0.115 0.000 4.040 216 L HA -0.311 4.017 4.340 -0.019 0.000 0.410 216 L C 1.153 177.823 176.870 -0.333 0.000 1.187 216 L CA 0.637 55.361 54.840 -0.193 0.000 0.956 216 L CB -1.903 40.106 42.059 -0.084 0.000 2.022 216 L HN 0.983 nan 8.230 nan 0.000 0.897 217 D N 0.425 120.572 120.400 -0.422 0.000 2.117 217 D HA -0.128 4.501 4.640 -0.019 0.000 0.198 217 D C 1.966 177.843 176.300 -0.705 0.000 0.982 217 D CA 1.438 54.890 54.000 -0.913 0.000 0.828 217 D CB -0.097 40.328 40.800 -0.626 0.000 0.967 217 D HN 0.438 nan 8.370 nan 0.000 0.464 218 A N 0.728 123.302 122.820 -0.411 0.000 1.908 218 A HA -0.220 4.089 4.320 -0.019 0.000 0.218 218 A C 2.104 179.486 177.584 -0.336 0.000 1.181 218 A CA 1.952 53.833 52.037 -0.260 0.000 0.627 218 A CB -0.672 18.258 19.000 -0.118 0.000 0.818 218 A HN 0.229 nan 8.150 nan 0.000 0.445 219 E N -0.607 119.202 120.200 -0.652 0.000 2.216 219 E HA 0.164 4.503 4.350 -0.019 0.000 0.192 219 E C 1.959 178.418 176.600 -0.234 0.000 0.988 219 E CA 1.151 57.109 56.400 -0.737 0.000 0.834 219 E CB -0.171 29.032 29.700 -0.828 0.000 0.772 219 E HN 0.601 nan 8.360 nan 0.000 0.479 220 A N -0.368 122.327 122.820 -0.208 0.000 1.984 220 A HA 0.106 4.414 4.320 -0.019 0.000 0.203 220 A C 0.923 178.596 177.584 0.148 0.000 1.292 220 A CA 0.599 52.647 52.037 0.018 0.000 0.782 220 A CB 0.039 19.128 19.000 0.148 0.000 0.924 220 A HN 0.389 nan 8.150 nan 0.000 0.475 221 Y N -3.865 116.461 120.300 0.043 0.000 2.954 221 Y HA 0.502 5.040 4.550 -0.020 0.000 0.267 221 Y C 0.842 176.768 175.900 0.043 0.000 1.093 221 Y CA -0.324 57.815 58.100 0.065 0.000 1.257 221 Y CB -0.317 38.190 38.460 0.078 0.000 1.317 221 Y HN 0.027 nan 8.280 nan 0.000 0.587 222 G N 0.720 109.454 108.800 -0.111 0.000 3.277 222 G HA2 0.368 4.316 3.960 -0.019 0.000 0.243 222 G HA3 0.368 4.316 3.960 -0.019 0.000 0.243 222 G C -0.335 174.533 174.900 -0.052 0.000 1.107 222 G CA 0.019 45.063 45.100 -0.093 0.000 0.771 222 G HN 0.103 nan 8.290 nan 0.000 0.544 223 V N 0.765 120.659 119.914 -0.034 0.000 2.583 223 V HA 0.392 4.500 4.120 -0.019 0.000 0.287 223 V C -0.221 175.800 176.094 -0.122 0.000 1.051 223 V CA -0.356 61.885 62.300 -0.098 0.000 1.010 223 V CB 1.293 33.013 31.823 -0.171 0.000 0.988 223 V HN 0.148 nan 8.190 nan 0.000 0.478 224 K N 2.529 122.821 120.400 -0.179 0.000 2.259 224 K HA 0.802 5.111 4.320 -0.019 0.000 0.252 224 K C -0.478 176.014 176.600 -0.181 0.000 0.936 224 K CA -0.219 55.952 56.287 -0.193 0.000 0.810 224 K CB 2.031 34.323 32.500 -0.346 0.000 1.143 224 K HN 0.704 nan 8.250 nan 0.000 0.427 225 S N 0.013 115.664 115.700 -0.081 0.000 2.625 225 S HA 0.606 5.064 4.470 -0.019 0.000 0.271 225 S C -1.239 173.420 174.600 0.098 0.000 1.161 225 S CA -0.723 57.431 58.200 -0.076 0.000 0.820 225 S CB 1.012 64.133 63.200 -0.130 0.000 1.137 225 S HN 0.691 nan 8.310 nan 0.000 0.470 226 T N 0.094 114.693 114.554 0.074 0.000 2.936 226 T HA 0.532 4.871 4.350 -0.019 0.000 0.282 226 T C 1.219 176.005 174.700 0.144 0.000 1.003 226 T CA -0.546 61.640 62.100 0.144 0.000 1.005 226 T CB 0.832 69.718 68.868 0.031 0.000 1.097 226 T HN 0.425 nan 8.240 nan 0.000 0.532 227 I N 0.737 121.399 120.570 0.154 0.000 2.454 227 I HA -0.040 4.119 4.170 -0.019 0.000 0.254 227 I C 2.318 178.510 176.117 0.126 0.000 1.156 227 I CA 1.431 62.821 61.300 0.149 0.000 1.433 227 I CB -0.576 37.523 38.000 0.165 0.000 1.082 227 I HN 0.819 nan 8.210 nan 0.000 0.432 228 E N -0.021 120.137 120.200 -0.070 0.000 2.028 228 E HA -0.214 4.125 4.350 -0.019 0.000 0.191 228 E C 1.721 178.379 176.600 0.097 0.000 0.988 228 E CA 1.456 57.821 56.400 -0.058 0.000 0.799 228 E CB -0.165 29.403 29.700 -0.219 0.000 0.755 228 E HN 0.461 nan 8.360 nan 0.000 0.447 229 D N 0.201 120.634 120.400 0.055 0.000 2.144 229 D HA -0.132 4.497 4.640 -0.019 0.000 0.199 229 D C 1.839 178.251 176.300 0.188 0.000 0.984 229 D CA 0.972 55.016 54.000 0.072 0.000 0.834 229 D CB -0.034 40.737 40.800 -0.048 0.000 0.955 229 D HN 0.075 nan 8.370 nan 0.000 0.465 230 M N 0.320 120.047 119.600 0.212 0.000 2.175 230 M HA 0.007 4.476 4.480 -0.019 0.000 0.264 230 M C 2.226 178.715 176.300 0.315 0.000 1.063 230 M CA 0.686 56.178 55.300 0.320 0.000 1.119 230 M CB -1.106 31.661 32.600 0.278 0.000 1.377 230 M HN -0.016 nan 8.290 nan 0.000 0.415 231 A N -0.115 122.865 122.820 0.266 0.000 1.902 231 A HA -0.188 4.121 4.320 -0.019 0.000 0.217 231 A C 2.401 180.069 177.584 0.139 0.000 1.181 231 A CA 1.815 53.977 52.037 0.208 0.000 0.623 231 A CB -0.690 18.480 19.000 0.283 0.000 0.818 231 A HN 0.455 nan 8.150 nan 0.000 0.443 232 R N -1.391 119.213 120.500 0.173 0.000 2.096 232 R HA -0.166 4.163 4.340 -0.019 0.000 0.235 232 R C 2.152 178.560 176.300 0.179 0.000 1.127 232 R CA 1.475 57.657 56.100 0.136 0.000 0.968 232 R CB -0.367 30.015 30.300 0.138 0.000 0.861 232 R HN 0.840 nan 8.270 nan 0.000 0.440 233 W N 0.494 121.822 121.300 0.048 0.000 2.338 233 W HA -0.214 4.435 4.660 -0.018 0.000 0.304 233 W C 1.445 177.918 176.519 -0.077 0.000 1.212 233 W CA 1.215 58.583 57.345 0.037 0.000 1.264 233 W CB -0.077 29.454 29.460 0.119 0.000 1.142 233 W HN -0.033 nan 8.180 nan 0.000 0.512 234 V N 1.043 120.885 119.914 -0.121 0.000 2.295 234 V HA -0.350 3.759 4.120 -0.019 0.000 0.246 234 V C 2.388 178.152 176.094 -0.551 0.000 1.049 234 V CA 2.487 64.523 62.300 -0.439 0.000 1.024 234 V CB -1.138 30.574 31.823 -0.186 0.000 0.648 234 V HN 0.180 nan 8.190 nan 0.000 0.447 235 Q N 0.509 120.134 119.800 -0.292 0.000 2.084 235 Q HA -0.168 4.161 4.340 -0.019 0.000 0.202 235 Q C 2.297 178.115 176.000 -0.304 0.000 0.978 235 Q CA 2.363 58.009 55.803 -0.262 0.000 0.844 235 Q CB -0.511 28.145 28.738 -0.136 0.000 0.898 235 Q HN 0.631 nan 8.270 nan 0.000 0.426 236 S N 0.607 116.144 115.700 -0.272 0.000 2.383 236 S HA -0.102 4.357 4.470 -0.019 0.000 0.229 236 S C 1.568 175.915 174.600 -0.422 0.000 1.030 236 S CA 1.299 59.343 58.200 -0.260 0.000 1.002 236 S CB -0.351 62.767 63.200 -0.138 0.000 0.829 236 S HN 0.493 nan 8.310 nan 0.000 0.467 237 N N 0.996 119.274 118.700 -0.703 0.000 2.376 237 N HA 0.142 4.870 4.740 -0.019 0.000 0.177 237 N C 1.615 176.639 175.510 -0.810 0.000 1.024 237 N CA 0.435 52.980 53.050 -0.841 0.000 0.893 237 N CB -0.136 37.602 38.487 -1.248 0.000 0.980 237 N HN 0.333 nan 8.380 nan 0.000 0.439 238 L N 0.732 121.470 121.223 -0.808 0.000 2.027 238 L HA -0.065 4.264 4.340 -0.019 0.000 0.206 238 L C 0.530 177.222 176.870 -0.296 0.000 1.074 238 L CA 1.257 55.787 54.840 -0.516 0.000 0.745 238 L CB 0.045 41.851 42.059 -0.422 0.000 0.898 238 L HN -0.049 nan 8.230 nan 0.000 0.433 239 K N -0.499 119.741 120.400 -0.267 0.000 2.762 239 K HA 0.197 4.506 4.320 -0.019 0.000 0.180 239 K C -1.897 174.609 176.600 -0.157 0.000 1.067 239 K CA -1.286 54.894 56.287 -0.178 0.000 0.973 239 K CB 1.233 33.645 32.500 -0.146 0.000 1.290 239 K HN -0.067 nan 8.250 nan 0.000 0.604 240 P HA -0.163 nan 4.420 nan 0.000 0.216 240 P C 0.968 178.221 177.300 -0.078 0.000 1.150 240 P CA 1.057 64.085 63.100 -0.119 0.000 0.837 240 P CB 0.235 31.870 31.700 -0.108 0.000 0.786 241 L N -0.608 120.571 121.223 -0.073 0.000 2.610 241 L HA -0.018 4.310 4.340 -0.019 0.000 0.232 241 L C 1.398 178.238 176.870 -0.051 0.000 1.149 241 L CA 0.784 55.592 54.840 -0.054 0.000 0.872 241 L CB -0.780 41.249 42.059 -0.050 0.000 0.992 241 L HN -0.108 nan 8.230 nan 0.000 0.447 242 D N 0.116 120.479 120.400 -0.061 0.000 2.348 242 D HA 0.152 4.781 4.640 -0.019 0.000 0.211 242 D C 0.820 177.094 176.300 -0.042 0.000 0.998 242 D CA 0.444 54.412 54.000 -0.053 0.000 0.873 242 D CB 0.309 41.070 40.800 -0.064 0.000 0.925 242 D HN 0.215 nan 8.370 nan 0.000 0.524 243 I N 1.505 122.050 120.570 -0.041 0.000 2.496 243 I HA 0.013 4.172 4.170 -0.019 0.000 0.285 243 I C 1.379 177.486 176.117 -0.017 0.000 1.080 243 I CA -0.318 60.967 61.300 -0.024 0.000 1.404 243 I CB 0.911 38.900 38.000 -0.018 0.000 1.403 243 I HN -0.201 nan 8.210 nan 0.000 0.539 244 N N 3.441 122.135 118.700 -0.011 0.000 2.300 244 N HA -0.066 4.663 4.740 -0.019 0.000 0.179 244 N C 0.192 175.698 175.510 -0.006 0.000 1.016 244 N CA 0.689 53.733 53.050 -0.010 0.000 0.876 244 N CB -0.002 38.480 38.487 -0.009 0.000 0.979 244 N HN 0.534 nan 8.380 nan 0.000 0.432 245 E N 1.360 121.560 120.200 -0.001 0.000 2.328 245 E HA 0.034 4.373 4.350 -0.019 0.000 0.265 245 E C 0.868 177.469 176.600 0.001 0.000 1.057 245 E CA 0.184 56.585 56.400 0.001 0.000 0.916 245 E CB 0.686 30.391 29.700 0.009 0.000 0.993 245 E HN 0.146 nan 8.360 nan 0.000 0.446 246 K N 1.281 121.680 120.400 -0.002 0.000 2.026 246 K HA -0.146 4.162 4.320 -0.019 0.000 0.208 246 K C 1.867 178.469 176.600 0.003 0.000 1.048 246 K CA 1.862 58.148 56.287 -0.002 0.000 0.929 246 K CB -0.117 32.380 32.500 -0.004 0.000 0.713 246 K HN 0.594 nan 8.250 nan 0.000 0.439 247 T N -0.055 114.502 114.554 0.005 0.000 2.942 247 T HA -0.034 4.305 4.350 -0.019 0.000 0.265 247 T C 1.859 176.572 174.700 0.021 0.000 1.062 247 T CA 0.396 62.502 62.100 0.010 0.000 1.139 247 T CB -0.146 68.725 68.868 0.005 0.000 0.883 247 T HN 0.002 nan 8.240 nan 0.000 0.468 248 L N 1.464 122.701 121.223 0.023 0.000 2.056 248 L HA 0.049 4.378 4.340 -0.019 0.000 0.207 248 L C 2.780 179.672 176.870 0.037 0.000 1.078 248 L CA 1.849 56.714 54.840 0.042 0.000 0.749 248 L CB -1.127 40.961 42.059 0.049 0.000 0.901 248 L HN 0.410 nan 8.230 nan 0.000 0.433 249 Q N -0.749 119.060 119.800 0.015 0.000 2.045 249 Q HA -0.337 3.991 4.340 -0.019 0.000 0.206 249 Q C 2.324 178.325 176.000 0.002 0.000 0.991 249 Q CA 2.542 58.343 55.803 -0.003 0.000 0.851 249 Q CB -0.285 28.447 28.738 -0.011 0.000 0.911 249 Q HN 0.717 nan 8.270 nan 0.000 0.418 250 Q N -0.862 118.946 119.800 0.012 0.000 2.119 250 Q HA -0.094 4.235 4.340 -0.019 0.000 0.201 250 Q C 1.932 177.958 176.000 0.043 0.000 0.972 250 Q CA 1.472 57.287 55.803 0.020 0.000 0.847 250 Q CB -0.367 28.383 28.738 0.020 0.000 0.903 250 Q HN 0.550 nan 8.270 nan 0.000 0.433 251 G N 0.677 109.512 108.800 0.057 0.000 2.432 251 G HA2 -0.215 3.734 3.960 -0.019 0.000 0.219 251 G HA3 -0.215 3.734 3.960 -0.019 0.000 0.219 251 G C 1.336 176.306 174.900 0.117 0.000 1.135 251 G CA 0.775 45.931 45.100 0.092 0.000 0.767 251 G HN 0.370 nan 8.290 nan 0.000 0.550 252 I N 0.074 120.693 120.570 0.082 0.000 2.252 252 I HA -0.192 3.966 4.170 -0.019 0.000 0.245 252 I C 3.016 179.167 176.117 0.056 0.000 1.102 252 I CA 1.080 62.418 61.300 0.063 0.000 1.385 252 I CB -0.211 37.765 38.000 -0.041 0.000 1.064 252 I HN 0.222 nan 8.210 nan 0.000 0.414 253 Q N 0.452 120.268 119.800 0.027 0.000 2.084 253 Q HA -0.169 4.159 4.340 -0.019 0.000 0.202 253 Q C 2.402 178.433 176.000 0.052 0.000 0.978 253 Q CA 1.345 57.156 55.803 0.013 0.000 0.844 253 Q CB -0.133 28.600 28.738 -0.008 0.000 0.898 253 Q HN 0.522 nan 8.270 nan 0.000 0.426 254 L N 0.123 121.402 121.223 0.094 0.000 2.083 254 L HA -0.182 4.147 4.340 -0.019 0.000 0.209 254 L C 2.487 179.510 176.870 0.255 0.000 1.083 254 L CA 0.979 55.915 54.840 0.159 0.000 0.752 254 L CB -0.604 41.556 42.059 0.169 0.000 0.899 254 L HN 0.210 nan 8.230 nan 0.000 0.433 255 A N -0.655 122.315 122.820 0.250 0.000 2.015 255 A HA -0.190 4.119 4.320 -0.019 0.000 0.219 255 A C 2.057 179.869 177.584 0.381 0.000 1.163 255 A CA 1.218 53.459 52.037 0.340 0.000 0.646 255 A CB -0.299 18.934 19.000 0.389 0.000 0.806 255 A HN 0.510 nan 8.150 nan 0.000 0.448 256 Q N 0.258 120.196 119.800 0.231 0.000 2.320 256 Q HA 0.175 4.504 4.340 -0.019 0.000 0.201 256 Q C -0.135 175.878 176.000 0.022 0.000 0.910 256 Q CA -0.303 55.568 55.803 0.113 0.000 0.946 256 Q CB 0.293 29.014 28.738 -0.027 0.000 1.062 256 Q HN 0.496 nan 8.270 nan 0.000 0.503 257 S N 0.901 116.593 115.700 -0.013 0.000 2.585 257 S HA 0.268 4.727 4.470 -0.019 0.000 0.273 257 S C 0.068 174.451 174.600 -0.362 0.000 1.339 257 S CA -0.380 57.656 58.200 -0.275 0.000 1.028 257 S CB 0.632 63.532 63.200 -0.500 0.000 0.906 257 S HN 0.177 nan 8.310 nan 0.000 0.528 258 R N 1.487 121.743 120.500 -0.405 0.000 2.230 258 R HA 0.286 4.615 4.340 -0.019 0.000 0.337 258 R C -0.381 175.705 176.300 -0.357 0.000 1.063 258 R CA -0.010 55.944 56.100 -0.242 0.000 0.935 258 R CB 0.021 30.153 30.300 -0.281 0.000 1.121 258 R HN 0.638 nan 8.270 nan 0.000 0.486 259 Y N 0.205 120.485 120.300 -0.034 0.000 2.389 259 Y HA 0.178 4.716 4.550 -0.019 0.000 0.292 259 Y C 0.057 175.618 175.900 -0.565 0.000 1.117 259 Y CA 0.393 58.301 58.100 -0.320 0.000 1.195 259 Y CB 0.419 38.696 38.460 -0.304 0.000 1.076 259 Y HN 0.422 nan 8.280 nan 0.000 0.548 260 W N -0.207 121.259 121.300 0.278 0.000 3.033 260 W HA 0.558 5.207 4.660 -0.019 0.000 0.336 260 W C -0.839 175.815 176.519 0.225 0.000 1.173 260 W CA -1.018 56.456 57.345 0.215 0.000 1.185 260 W CB 1.158 30.727 29.460 0.182 0.000 1.425 260 W HN -0.440 nan 8.180 nan 0.000 0.536 261 Q N 1.212 121.247 119.800 0.392 0.000 2.353 261 Q HA 0.619 4.947 4.340 -0.019 0.000 0.268 261 Q C -1.155 174.904 176.000 0.099 0.000 1.045 261 Q CA -0.438 55.465 55.803 0.166 0.000 0.811 261 Q CB 2.237 31.044 28.738 0.114 0.000 1.305 261 Q HN 0.421 nan 8.270 nan 0.000 0.447 262 T N 3.138 117.691 114.554 -0.002 0.000 2.963 262 T HA 0.566 4.905 4.350 -0.019 0.000 0.328 262 T C 0.428 175.084 174.700 -0.074 0.000 1.048 262 T CA 0.674 62.766 62.100 -0.014 0.000 1.033 262 T CB 0.248 69.124 68.868 0.015 0.000 1.010 262 T HN 1.018 nan 8.240 nan 0.000 0.469 263 G N 5.175 113.929 108.800 -0.077 0.000 2.596 263 G HA2 -0.292 3.657 3.960 -0.019 0.000 0.304 263 G HA3 -0.292 3.657 3.960 -0.019 0.000 0.304 263 G C 0.529 175.326 174.900 -0.173 0.000 1.189 263 G CA 0.713 45.756 45.100 -0.094 0.000 0.986 263 G HN 0.643 nan 8.290 nan 0.000 0.548 264 D N 0.925 121.225 120.400 -0.166 0.000 2.349 264 D HA 0.135 4.764 4.640 -0.019 0.000 0.215 264 D C 1.404 177.514 176.300 -0.317 0.000 1.016 264 D CA 0.280 54.153 54.000 -0.212 0.000 0.870 264 D CB 0.099 40.833 40.800 -0.111 0.000 0.917 264 D HN 0.350 nan 8.370 nan 0.000 0.524 265 M N 0.852 120.304 119.600 -0.246 0.000 2.216 265 M HA 0.192 4.661 4.480 -0.019 0.000 0.356 265 M C -1.312 174.824 176.300 -0.275 0.000 1.205 265 M CA -0.278 54.947 55.300 -0.126 0.000 1.122 265 M CB 0.738 33.367 32.600 0.049 0.000 1.571 265 M HN -0.208 nan 8.290 nan 0.000 0.464 266 Y N 2.180 122.594 120.300 0.190 0.000 2.393 266 Y HA 0.368 4.907 4.550 -0.019 0.000 0.341 266 Y C -0.267 175.793 175.900 0.267 0.000 0.988 266 Y CA -0.794 57.428 58.100 0.204 0.000 1.078 266 Y CB 1.391 39.938 38.460 0.144 0.000 1.203 266 Y HN 0.532 nan 8.280 nan 0.000 0.453 267 Q N 1.980 122.062 119.800 0.470 0.000 2.331 267 Q HA 0.559 4.887 4.340 -0.019 0.000 0.257 267 Q C -0.007 176.281 176.000 0.481 0.000 0.957 267 Q CA -0.265 55.811 55.803 0.455 0.000 0.923 267 Q CB 1.166 30.184 28.738 0.466 0.000 1.212 267 Q HN 0.905 nan 8.270 nan 0.000 0.443 268 G N 2.804 111.860 108.800 0.428 0.000 2.641 268 G HA2 0.473 4.422 3.960 -0.019 0.000 0.239 268 G HA3 0.473 4.422 3.960 -0.019 0.000 0.239 268 G C -0.863 174.218 174.900 0.302 0.000 1.402 268 G CA -0.810 44.568 45.100 0.464 0.000 1.046 268 G HN 0.599 nan 8.290 nan 0.000 0.565 269 L N 1.080 122.454 121.223 0.252 0.000 2.270 269 L HA 0.447 4.776 4.340 -0.019 0.000 0.286 269 L C 1.426 178.340 176.870 0.075 0.000 1.059 269 L CA 0.377 55.235 54.840 0.029 0.000 0.839 269 L CB 0.458 42.521 42.059 0.006 0.000 1.221 269 L HN 1.028 nan 8.230 nan 0.000 0.431 270 G N 2.255 111.055 108.800 0.000 0.000 4.148 270 G HA2 -0.313 3.635 3.960 -0.019 0.000 0.221 270 G HA3 -0.313 3.635 3.960 -0.019 0.000 0.221 270 G C 0.023 174.942 174.900 0.032 0.000 1.373 270 G CA -0.102 44.982 45.100 -0.027 0.000 0.940 270 G HN 0.541 nan 8.290 nan 0.000 0.610 271 W N 2.421 123.836 121.300 0.191 0.000 2.193 271 W HA 0.556 5.205 4.660 -0.018 0.000 0.338 271 W C 0.795 177.447 176.519 0.222 0.000 1.310 271 W CA -0.174 57.281 57.345 0.183 0.000 1.243 271 W CB 0.398 29.942 29.460 0.141 0.000 1.165 271 W HN 0.337 nan 8.180 nan 0.000 0.566 272 E N 1.932 122.466 120.200 0.557 0.000 2.212 272 E HA 0.579 4.918 4.350 -0.019 0.000 0.268 272 E C -0.750 176.160 176.600 0.517 0.000 0.902 272 E CA -1.070 55.632 56.400 0.503 0.000 0.779 272 E CB 1.670 31.653 29.700 0.472 0.000 1.172 272 E HN 0.193 nan 8.360 nan 0.000 0.409 273 M N 1.889 121.747 119.600 0.431 0.000 2.593 273 M HA 0.497 4.966 4.480 -0.019 0.000 0.290 273 M C -1.585 174.964 176.300 0.416 0.000 1.244 273 M CA -0.448 55.056 55.300 0.340 0.000 0.857 273 M CB 1.704 34.437 32.600 0.222 0.000 1.738 273 M HN 0.293 nan 8.290 nan 0.000 0.461 274 L N 0.077 121.517 121.223 0.362 0.000 2.376 274 L HA 0.545 4.874 4.340 -0.019 0.000 0.258 274 L C -0.779 176.300 176.870 0.349 0.000 1.013 274 L CA -0.705 54.353 54.840 0.364 0.000 0.822 274 L CB 1.726 43.894 42.059 0.182 0.000 1.388 274 L HN 0.555 nan 8.230 nan 0.000 0.413 275 D N 0.892 121.497 120.400 0.342 0.000 2.455 275 D HA -0.053 4.576 4.640 -0.019 0.000 0.241 275 D C -0.864 175.596 176.300 0.266 0.000 1.138 275 D CA 0.297 54.446 54.000 0.248 0.000 0.877 275 D CB 1.077 41.992 40.800 0.191 0.000 1.187 275 D HN 0.380 nan 8.370 nan 0.000 0.451 276 W N 4.655 126.022 121.300 0.111 0.000 2.417 276 W HA 0.248 4.896 4.660 -0.019 0.000 0.317 276 W C -2.247 174.327 176.519 0.091 0.000 1.121 276 W CA -1.812 55.610 57.345 0.129 0.000 1.208 276 W CB 1.142 30.689 29.460 0.146 0.000 1.253 276 W HN 0.229 nan 8.180 nan 0.000 0.533 277 P HA 0.120 nan 4.420 nan 0.000 0.275 277 P C -0.554 176.440 177.300 -0.510 0.000 1.228 277 P CA -0.028 62.323 63.100 -1.248 0.000 0.786 277 P CB 1.534 32.658 31.700 -0.959 0.000 0.927 278 V N -0.379 119.275 119.914 -0.434 0.000 2.532 278 V HA 0.440 4.549 4.120 -0.019 0.000 0.295 278 V C 0.225 176.078 176.094 -0.402 0.000 1.041 278 V CA -1.072 61.068 62.300 -0.266 0.000 0.926 278 V CB 1.256 32.943 31.823 -0.228 0.000 0.992 278 V HN 0.504 nan 8.190 nan 0.000 0.457 279 N N 6.166 124.657 118.700 -0.348 0.000 2.438 279 N HA 0.251 4.979 4.740 -0.019 0.000 0.267 279 N C -1.259 173.902 175.510 -0.582 0.000 1.222 279 N CA -1.832 50.989 53.050 -0.382 0.000 0.930 279 N CB 1.399 39.734 38.487 -0.253 0.000 1.083 279 N HN 0.566 nan 8.380 nan 0.000 0.476 280 P HA -0.126 nan 4.420 nan 0.000 0.218 280 P C 0.362 177.293 177.300 -0.615 0.000 1.148 280 P CA 1.095 63.514 63.100 -1.134 0.000 0.822 280 P CB 0.423 31.221 31.700 -1.503 0.000 0.784 281 D N -0.382 119.769 120.400 -0.416 0.000 2.263 281 D HA -0.069 4.560 4.640 -0.019 0.000 0.208 281 D C 1.884 178.051 176.300 -0.221 0.000 0.971 281 D CA 0.946 54.787 54.000 -0.264 0.000 0.867 281 D CB -0.262 40.422 40.800 -0.194 0.000 0.929 281 D HN 0.176 nan 8.370 nan 0.000 0.492 282 S N 0.437 115.986 115.700 -0.251 0.000 2.423 282 S HA -0.060 4.398 4.470 -0.019 0.000 0.231 282 S C 2.149 176.654 174.600 -0.157 0.000 1.014 282 S CA 0.506 58.594 58.200 -0.186 0.000 0.965 282 S CB 0.050 63.137 63.200 -0.187 0.000 0.785 282 S HN 0.493 nan 8.310 nan 0.000 0.495 283 I N -2.385 118.047 120.570 -0.230 0.000 3.790 283 I HA 0.264 4.422 4.170 -0.019 0.000 0.305 283 I C 0.262 176.326 176.117 -0.088 0.000 1.253 283 I CA -0.286 60.936 61.300 -0.129 0.000 1.355 283 I CB -0.011 37.838 38.000 -0.251 0.000 1.137 283 I HN -0.008 nan 8.210 nan 0.000 0.435 292 A N 5.874 128.686 122.820 -0.013 0.000 1.929 292 A HA 0.216 4.524 4.320 -0.019 0.000 0.216 292 A C 0.567 178.154 177.584 0.005 0.000 1.176 292 A CA 1.225 53.258 52.037 -0.007 0.000 0.628 292 A CB 0.277 19.280 19.000 0.006 0.000 0.816 292 A HN 0.607 nan 8.150 nan 0.000 0.444 293 L N -1.512 119.723 121.223 0.020 0.000 2.476 293 L HA 0.708 5.036 4.340 -0.019 0.000 0.269 293 L C -1.138 175.759 176.870 0.044 0.000 0.965 293 L CA -0.709 54.160 54.840 0.048 0.000 0.845 293 L CB 1.976 44.082 42.059 0.078 0.000 1.259 293 L HN 0.069 nan 8.230 nan 0.000 0.403 294 A N 4.616 127.460 122.820 0.039 0.000 2.431 294 A HA 0.798 5.106 4.320 -0.019 0.000 0.318 294 A C -0.066 177.536 177.584 0.030 0.000 1.330 294 A CA -0.148 51.904 52.037 0.025 0.000 0.804 294 A CB 0.902 19.901 19.000 -0.003 0.000 1.135 294 A HN 0.934 nan 8.150 nan 0.000 0.483 295 A N 3.489 126.332 122.820 0.039 0.000 2.347 295 A HA 0.642 4.950 4.320 -0.019 0.000 0.287 295 A C 0.196 177.699 177.584 -0.135 0.000 1.199 295 A CA -0.271 51.741 52.037 -0.042 0.000 0.851 295 A CB 0.172 19.186 19.000 0.024 0.000 1.118 295 A HN 0.647 nan 8.150 nan 0.000 0.525 296 R N 2.941 123.333 120.500 -0.179 0.000 2.480 296 R HA 0.435 4.764 4.340 -0.019 0.000 0.306 296 R C -3.141 173.025 176.300 -0.223 0.000 0.958 296 R CA -2.222 53.785 56.100 -0.155 0.000 0.861 296 R CB 1.643 31.898 30.300 -0.076 0.000 1.171 296 R HN 0.402 nan 8.270 nan 0.000 0.445 297 P HA 0.028 nan 4.420 nan 0.000 0.268 297 P C -0.277 176.963 177.300 -0.101 0.000 1.205 297 P CA -0.290 62.694 63.100 -0.193 0.000 0.771 297 P CB 0.637 32.253 31.700 -0.140 0.000 0.858 298 V N 0.164 120.028 119.914 -0.083 0.000 2.581 298 V HA 0.526 4.634 4.120 -0.019 0.000 0.303 298 V C -0.106 176.102 176.094 0.189 0.000 1.041 298 V CA -1.015 61.315 62.300 0.051 0.000 0.907 298 V CB 1.814 33.614 31.823 -0.038 0.000 0.994 298 V HN 0.346 nan 8.190 nan 0.000 0.442 299 K N 3.190 123.738 120.400 0.248 0.000 2.234 299 K HA 0.710 5.019 4.320 -0.019 0.000 0.277 299 K C 0.157 176.982 176.600 0.374 0.000 1.038 299 K CA -0.294 56.143 56.287 0.250 0.000 0.888 299 K CB 1.356 33.946 32.500 0.151 0.000 1.091 299 K HN 1.130 nan 8.250 nan 0.000 0.467 300 A N 5.479 128.498 122.820 0.332 0.000 2.488 300 A HA 0.216 4.525 4.320 -0.019 0.000 0.249 300 A C 0.020 177.585 177.584 -0.033 0.000 1.083 300 A CA -0.221 51.832 52.037 0.027 0.000 0.768 300 A CB -0.120 18.865 19.000 -0.025 0.000 1.017 300 A HN 0.802 nan 8.150 nan 0.000 0.496 301 I N 3.017 123.503 120.570 -0.140 0.000 2.301 301 I HA 0.232 4.391 4.170 -0.019 0.000 0.292 301 I C 0.397 176.436 176.117 -0.129 0.000 1.046 301 I CA 0.055 61.304 61.300 -0.085 0.000 1.282 301 I CB 1.171 39.130 38.000 -0.068 0.000 1.409 301 I HN 0.710 nan 8.210 nan 0.000 0.484 302 T N 4.170 118.680 114.554 -0.074 0.000 2.912 302 T HA 0.565 4.904 4.350 -0.019 0.000 0.326 302 T C -1.641 173.029 174.700 -0.049 0.000 1.080 302 T CA -1.317 60.745 62.100 -0.065 0.000 1.000 302 T CB 0.849 69.696 68.868 -0.035 0.000 1.008 302 T HN 0.363 nan 8.240 nan 0.000 0.473 303 P HA 0.533 nan 4.420 nan 0.000 0.279 303 P C -3.004 174.221 177.300 -0.125 0.000 1.276 303 P CA -2.024 61.028 63.100 -0.081 0.000 0.801 303 P CB -0.260 31.403 31.700 -0.062 0.000 1.127 304 P HA 0.065 nan 4.420 nan 0.000 0.265 304 P C -0.362 176.784 177.300 -0.256 0.000 1.193 304 P CA 0.379 63.310 63.100 -0.283 0.000 0.765 304 P CB -0.103 31.338 31.700 -0.431 0.000 0.823 305 T N 5.635 120.028 114.554 -0.268 0.000 2.814 305 T HA 0.253 4.591 4.350 -0.019 0.000 0.297 305 T C -2.109 172.447 174.700 -0.240 0.000 0.956 305 T CA -1.121 60.845 62.100 -0.223 0.000 1.123 305 T CB -0.180 68.549 68.868 -0.231 0.000 0.902 305 T HN 0.273 nan 8.240 nan 0.000 0.528 306 P HA 0.198 nan 4.420 nan 0.000 0.270 306 P C -0.412 176.806 177.300 -0.137 0.000 1.223 306 P CA -0.523 62.489 63.100 -0.146 0.000 0.785 306 P CB 0.282 31.923 31.700 -0.098 0.000 0.923 307 A N 2.100 124.854 122.820 -0.110 0.000 2.567 307 A HA 0.027 4.336 4.320 -0.019 0.000 0.263 307 A C 0.188 177.716 177.584 -0.094 0.000 1.030 307 A CA 0.332 52.311 52.037 -0.096 0.000 0.833 307 A CB -1.053 17.904 19.000 -0.072 0.000 0.924 307 A HN 0.354 nan 8.150 nan 0.000 0.518 308 V N 5.879 125.730 119.914 -0.105 0.000 2.406 308 V HA 0.140 4.249 4.120 -0.019 0.000 0.272 308 V C 1.511 177.570 176.094 -0.059 0.000 1.043 308 V CA -0.260 61.989 62.300 -0.084 0.000 0.915 308 V CB 0.958 32.719 31.823 -0.103 0.000 0.988 308 V HN 1.045 nan 8.190 nan 0.000 0.466 309 R N 3.471 123.944 120.500 -0.044 0.000 2.115 309 R HA 0.024 4.353 4.340 -0.019 0.000 0.230 309 R C 1.328 177.620 176.300 -0.013 0.000 1.111 309 R CA 1.117 57.194 56.100 -0.039 0.000 0.976 309 R CB -0.021 30.255 30.300 -0.040 0.000 0.870 309 R HN 0.748 nan 8.270 nan 0.000 0.445 310 A N 1.682 124.522 122.820 0.034 0.000 3.048 310 A HA 0.221 4.529 4.320 -0.019 0.000 0.264 310 A C -0.575 177.118 177.584 0.182 0.000 1.796 310 A CA 0.193 52.310 52.037 0.134 0.000 1.445 310 A CB -0.035 19.054 19.000 0.148 0.000 1.074 310 A HN 0.056 nan 8.150 nan 0.000 0.621 311 S N 0.511 116.293 115.700 0.136 0.000 2.546 311 S HA 0.462 4.920 4.470 -0.019 0.000 0.274 311 S C -1.049 173.638 174.600 0.146 0.000 1.121 311 S CA -0.598 57.693 58.200 0.152 0.000 0.887 311 S CB 1.128 64.331 63.200 0.004 0.000 1.094 311 S HN 0.676 nan 8.310 nan 0.000 0.474 312 W N 4.302 125.641 121.300 0.064 0.000 2.311 312 W HA 0.535 5.184 4.660 -0.019 0.000 0.317 312 W C -1.695 174.693 176.519 -0.217 0.000 1.065 312 W CA -0.468 56.848 57.345 -0.049 0.000 1.364 312 W CB 0.437 29.973 29.460 0.127 0.000 1.233 312 W HN 0.366 nan 8.180 nan 0.000 0.409 313 V N 7.460 126.938 119.914 -0.727 0.000 2.427 313 V HA 0.422 4.531 4.120 -0.019 0.000 0.286 313 V C -0.006 175.607 176.094 -0.802 0.000 1.034 313 V CA -0.279 61.534 62.300 -0.812 0.000 0.893 313 V CB 1.179 32.076 31.823 -1.542 0.000 0.982 313 V HN 0.650 nan 8.190 nan 0.000 0.452 314 H N 2.336 121.262 119.070 -0.241 0.000 2.967 314 H HA 0.883 5.428 4.556 -0.018 0.000 0.318 314 H C -1.325 174.218 175.328 0.359 0.000 1.375 314 H CA -1.274 54.765 56.048 -0.016 0.000 1.132 314 H CB 2.128 31.889 29.762 -0.000 0.000 1.848 314 H HN 0.447 nan 8.280 nan 0.000 0.524 315 K N 1.313 121.777 120.400 0.107 0.000 2.575 315 K HA 0.259 4.568 4.320 -0.019 0.000 0.255 315 K C -1.333 175.318 176.600 0.086 0.000 0.953 315 K CA -0.042 56.273 56.287 0.046 0.000 0.840 315 K CB 2.067 34.592 32.500 0.042 0.000 1.303 315 K HN 0.920 nan 8.250 nan 0.000 0.438 316 T N -0.036 114.619 114.554 0.168 0.000 2.922 316 T HA 0.859 5.197 4.350 -0.019 0.000 0.285 316 T C 0.312 175.112 174.700 0.168 0.000 1.005 316 T CA -0.475 61.786 62.100 0.268 0.000 1.061 316 T CB 1.589 70.563 68.868 0.176 0.000 1.007 316 T HN 0.616 nan 8.240 nan 0.000 0.502 317 G N -0.466 108.436 108.800 0.169 0.000 2.719 317 G HA2 0.737 4.686 3.960 -0.019 0.000 0.298 317 G HA3 0.737 4.686 3.960 -0.019 0.000 0.298 317 G C -1.500 173.487 174.900 0.144 0.000 1.411 317 G CA -0.646 44.549 45.100 0.158 0.000 0.991 317 G HN 1.134 nan 8.290 nan 0.000 0.509 318 A N 0.728 123.628 122.820 0.134 0.000 2.520 318 A HA 0.958 5.267 4.320 -0.019 0.000 0.298 318 A C 0.034 177.708 177.584 0.151 0.000 1.051 318 A CA 0.042 52.164 52.037 0.141 0.000 0.690 318 A CB 1.713 20.757 19.000 0.074 0.000 1.281 318 A HN 1.763 nan 8.150 nan 0.000 0.402 319 T N -1.613 113.073 114.554 0.219 0.000 2.807 319 T HA 0.639 4.978 4.350 -0.019 0.000 0.277 319 T C 1.378 176.198 174.700 0.201 0.000 1.006 319 T CA 0.153 62.372 62.100 0.198 0.000 1.006 319 T CB 0.997 70.030 68.868 0.275 0.000 1.274 319 T HN 1.462 nan 8.240 nan 0.000 0.569 320 G N -0.175 108.729 108.800 0.174 0.000 2.469 320 G HA2 0.081 4.030 3.960 -0.019 0.000 0.219 320 G HA3 0.081 4.030 3.960 -0.019 0.000 0.219 320 G C 1.235 176.231 174.900 0.160 0.000 1.150 320 G CA 0.721 45.904 45.100 0.139 0.000 0.763 320 G HN 1.142 nan 8.290 nan 0.000 0.561 321 G N -1.438 107.505 108.800 0.237 0.000 3.159 321 G HA2 0.461 4.410 3.960 -0.019 0.000 0.232 321 G HA3 0.461 4.410 3.960 -0.019 0.000 0.232 321 G C -0.290 174.583 174.900 -0.045 0.000 1.116 321 G CA -0.446 44.712 45.100 0.096 0.000 0.767 321 G HN 0.213 nan 8.290 nan 0.000 0.547 322 F N -0.443 119.640 119.950 0.222 0.000 2.588 322 F HA 0.708 5.223 4.527 -0.020 0.000 0.314 322 F C 0.324 176.256 175.800 0.220 0.000 1.069 322 F CA -1.123 57.041 58.000 0.274 0.000 0.931 322 F CB 2.511 41.696 39.000 0.308 0.000 1.260 322 F HN 0.001 nan 8.300 nan 0.000 0.465 323 G N 0.713 109.763 108.800 0.416 0.000 2.739 323 G HA2 0.554 4.502 3.960 -0.019 0.000 0.291 323 G HA3 0.554 4.502 3.960 -0.019 0.000 0.291 323 G C -1.543 173.505 174.900 0.246 0.000 1.478 323 G CA -0.733 44.501 45.100 0.224 0.000 1.062 323 G HN 0.743 nan 8.290 nan 0.000 0.532 324 S N 0.855 116.682 115.700 0.212 0.000 2.599 324 S HA 0.862 5.321 4.470 -0.019 0.000 0.294 324 S C -1.427 173.351 174.600 0.296 0.000 1.094 324 S CA -1.017 57.328 58.200 0.243 0.000 0.931 324 S CB 2.457 65.799 63.200 0.237 0.000 1.093 324 S HN 1.056 nan 8.310 nan 0.000 0.488 325 Y N 0.228 120.622 120.300 0.157 0.000 2.436 325 Y HA 0.576 5.115 4.550 -0.019 0.000 0.327 325 Y C -1.922 174.118 175.900 0.233 0.000 1.138 325 Y CA -0.785 57.423 58.100 0.181 0.000 1.042 325 Y CB 1.518 40.082 38.460 0.174 0.000 1.302 325 Y HN 0.767 nan 8.280 nan 0.000 0.439 326 V N 4.611 124.338 119.914 -0.312 0.000 2.656 326 V HA 0.987 5.096 4.120 -0.019 0.000 0.307 326 V C -0.721 175.124 176.094 -0.415 0.000 1.051 326 V CA -0.318 61.903 62.300 -0.132 0.000 0.893 326 V CB 1.451 33.441 31.823 0.277 0.000 0.999 326 V HN 0.974 nan 8.190 nan 0.000 0.426 327 A N 4.628 127.270 122.820 -0.297 0.000 2.520 327 A HA 1.013 5.322 4.320 -0.019 0.000 0.298 327 A C -1.266 176.064 177.584 -0.422 0.000 1.051 327 A CA -0.502 51.213 52.037 -0.536 0.000 0.690 327 A CB 1.732 20.344 19.000 -0.646 0.000 1.281 327 A HN 1.418 nan 8.150 nan 0.000 0.402 328 F N -0.531 118.989 119.950 -0.717 0.000 2.668 328 F HA 0.829 5.344 4.527 -0.019 0.000 0.309 328 F C -1.437 174.020 175.800 -0.571 0.000 1.117 328 F CA -1.258 56.397 58.000 -0.575 0.000 0.951 328 F CB 1.288 40.016 39.000 -0.454 0.000 1.323 328 F HN 0.318 nan 8.300 nan 0.000 0.451 329 I N 2.441 122.850 120.570 -0.268 0.000 2.437 329 I HA 0.322 4.481 4.170 -0.019 0.000 0.279 329 I C -2.117 173.900 176.117 -0.166 0.000 1.028 329 I CA -1.900 59.204 61.300 -0.326 0.000 1.142 329 I CB 1.716 39.361 38.000 -0.593 0.000 1.266 329 I HN 0.374 nan 8.210 nan 0.000 0.461 330 P HA -0.226 nan 4.420 nan 0.000 0.216 330 P C 1.438 178.676 177.300 -0.104 0.000 1.153 330 P CA 1.307 64.371 63.100 -0.060 0.000 0.858 330 P CB 0.335 32.009 31.700 -0.044 0.000 0.789 331 E N -0.226 119.906 120.200 -0.114 0.000 2.118 331 E HA -0.213 4.126 4.350 -0.019 0.000 0.195 331 E C 1.185 177.718 176.600 -0.111 0.000 0.992 331 E CA 1.096 57.441 56.400 -0.091 0.000 0.804 331 E CB -0.059 29.608 29.700 -0.055 0.000 0.741 331 E HN 0.067 nan 8.360 nan 0.000 0.458 332 K N 0.271 120.569 120.400 -0.169 0.000 2.374 332 K HA 0.047 4.355 4.320 -0.019 0.000 0.196 332 K C -0.215 176.299 176.600 -0.143 0.000 1.023 332 K CA 0.169 56.363 56.287 -0.154 0.000 1.103 332 K CB 0.478 32.850 32.500 -0.215 0.000 0.848 332 K HN 0.180 nan 8.250 nan 0.000 0.528 333 E N 0.802 120.917 120.200 -0.140 0.000 2.328 333 E HA -0.234 4.105 4.350 -0.019 0.000 0.233 333 E C -0.727 175.801 176.600 -0.120 0.000 1.219 333 E CA 0.270 56.587 56.400 -0.140 0.000 0.717 333 E CB -1.334 28.277 29.700 -0.148 0.000 1.210 333 E HN 0.047 nan 8.360 nan 0.000 0.381 334 L N -0.286 120.874 121.223 -0.106 0.000 2.386 334 L HA 0.784 5.112 4.340 -0.019 0.000 0.271 334 L C 0.118 176.955 176.870 -0.056 0.000 0.993 334 L CA 0.171 54.980 54.840 -0.051 0.000 0.819 334 L CB 2.059 44.081 42.059 -0.061 0.000 1.294 334 L HN 0.066 nan 8.230 nan 0.000 0.414 335 G N 4.031 112.827 108.800 -0.008 0.000 2.660 335 G HA2 0.636 4.585 3.960 -0.019 0.000 0.290 335 G HA3 0.636 4.585 3.960 -0.019 0.000 0.290 335 G C -2.204 172.725 174.900 0.049 0.000 1.432 335 G CA -0.473 44.628 45.100 0.001 0.000 0.807 335 G HN 0.775 nan 8.290 nan 0.000 0.485 336 I N -0.211 120.395 120.570 0.060 0.000 2.752 336 I HA 0.656 4.814 4.170 -0.019 0.000 0.295 336 I C -1.337 174.869 176.117 0.148 0.000 1.219 336 I CA -0.973 60.404 61.300 0.129 0.000 1.030 336 I CB 2.327 40.425 38.000 0.165 0.000 1.259 336 I HN 0.377 nan 8.210 nan 0.000 0.423 337 V N 7.345 127.377 119.914 0.197 0.000 2.588 337 V HA 0.530 4.638 4.120 -0.019 0.000 0.304 337 V C -0.438 175.799 176.094 0.238 0.000 1.042 337 V CA -0.444 61.984 62.300 0.215 0.000 0.877 337 V CB 1.766 33.725 31.823 0.226 0.000 0.996 337 V HN 0.644 nan 8.190 nan 0.000 0.425 338 M N 6.215 125.964 119.600 0.249 0.000 2.093 338 M HA 0.591 5.060 4.480 -0.019 0.000 0.297 338 M C -1.355 175.049 176.300 0.173 0.000 0.938 338 M CA -0.136 55.309 55.300 0.241 0.000 0.920 338 M CB 1.755 34.548 32.600 0.323 0.000 1.517 338 M HN 0.402 nan 8.290 nan 0.000 0.427 339 L N 2.900 124.124 121.223 0.000 0.000 2.333 339 L HA 0.992 5.321 4.340 -0.019 0.000 0.280 339 L C -0.408 176.285 176.870 -0.295 0.000 1.004 339 L CA -0.698 53.995 54.840 -0.244 0.000 0.820 339 L CB 1.864 43.479 42.059 -0.740 0.000 1.247 339 L HN 0.780 nan 8.230 nan 0.000 0.416 340 A N 1.864 124.751 122.820 0.112 0.000 2.515 340 A HA 0.561 4.870 4.320 -0.019 0.000 0.298 340 A C -0.486 177.420 177.584 0.538 0.000 1.059 340 A CA -0.764 51.482 52.037 0.348 0.000 0.698 340 A CB 1.334 20.559 19.000 0.375 0.000 1.289 340 A HN 0.749 nan 8.150 nan 0.000 0.404 341 N N 1.198 120.170 118.700 0.454 0.000 2.597 341 N HA 0.170 4.899 4.740 -0.019 0.000 0.269 341 N C -0.431 175.076 175.510 -0.005 0.000 1.204 341 N CA -0.055 52.978 53.050 -0.028 0.000 0.947 341 N CB 0.194 38.674 38.487 -0.011 0.000 1.258 341 N HN 0.613 nan 8.380 nan 0.000 0.508 342 K N 0.074 120.562 120.400 0.148 0.000 2.543 342 K HA 0.216 4.525 4.320 -0.019 0.000 0.255 342 K C -1.637 175.139 176.600 0.293 0.000 0.934 342 K CA -0.697 55.700 56.287 0.184 0.000 0.810 342 K CB 1.261 33.871 32.500 0.183 0.000 1.315 342 K HN -0.049 nan 8.250 nan 0.000 0.433 343 N N 4.001 122.832 118.700 0.220 0.000 2.415 343 N HA 0.113 4.842 4.740 -0.019 0.000 0.250 343 N C -1.468 174.154 175.510 0.187 0.000 1.127 343 N CA -0.008 53.151 53.050 0.180 0.000 0.945 343 N CB -0.106 38.458 38.487 0.129 0.000 1.196 343 N HN 0.473 nan 8.380 nan 0.000 0.499 344 Y N 1.489 121.831 120.300 0.070 0.000 2.528 344 Y HA 0.753 5.291 4.550 -0.020 0.000 0.335 344 Y C -2.474 173.443 175.900 0.030 0.000 1.093 344 Y CA -3.070 55.056 58.100 0.043 0.000 1.134 344 Y CB -0.052 38.429 38.460 0.035 0.000 1.253 344 Y HN 0.281 nan 8.280 nan 0.000 0.478 345 P HA -0.004 nan 4.420 nan 0.000 0.261 345 P C 0.003 177.221 177.300 -0.137 0.000 1.173 345 P CA 0.407 63.490 63.100 -0.028 0.000 0.760 345 P CB 0.700 32.423 31.700 0.038 0.000 0.783 346 N N 4.778 123.386 118.700 -0.154 0.000 2.061 346 N HA -0.141 4.588 4.740 -0.019 0.000 0.193 346 N C -0.841 174.581 175.510 -0.148 0.000 1.030 346 N CA 1.825 54.767 53.050 -0.179 0.000 0.856 346 N CB -1.814 36.601 38.487 -0.121 0.000 1.023 346 N HN 0.449 nan 8.380 nan 0.000 0.424 347 P HA -0.058 nan 4.420 nan 0.000 0.218 347 P C 0.969 178.250 177.300 -0.032 0.000 1.148 347 P CA 1.398 64.462 63.100 -0.060 0.000 0.822 347 P CB -0.078 31.599 31.700 -0.039 0.000 0.784 348 A N -0.161 122.666 122.820 0.012 0.000 1.933 348 A HA -0.202 4.106 4.320 -0.019 0.000 0.218 348 A C 2.233 179.887 177.584 0.117 0.000 1.175 348 A CA 1.400 53.494 52.037 0.095 0.000 0.628 348 A CB -0.911 18.215 19.000 0.210 0.000 0.814 348 A HN 0.099 nan 8.150 nan 0.000 0.444 349 R N -0.727 119.787 120.500 0.023 0.000 2.062 349 R HA -0.052 4.277 4.340 -0.019 0.000 0.231 349 R C 2.018 178.216 176.300 -0.169 0.000 1.136 349 R CA 1.480 57.552 56.100 -0.046 0.000 0.948 349 R CB -0.616 29.511 30.300 -0.288 0.000 0.845 349 R HN 0.360 nan 8.270 nan 0.000 0.430 350 V N 1.506 121.228 119.914 -0.320 0.000 2.407 350 V HA -0.243 3.866 4.120 -0.019 0.000 0.248 350 V C 1.848 178.016 176.094 0.122 0.000 1.055 350 V CA 2.131 64.328 62.300 -0.172 0.000 1.049 350 V CB -0.568 31.193 31.823 -0.102 0.000 0.662 350 V HN 0.343 nan 8.190 nan 0.000 0.455 351 D N 0.441 120.885 120.400 0.075 0.000 2.104 351 D HA -0.173 4.456 4.640 -0.019 0.000 0.194 351 D C 2.132 178.565 176.300 0.222 0.000 0.994 351 D CA 1.636 55.723 54.000 0.146 0.000 0.830 351 D CB -0.162 40.685 40.800 0.077 0.000 0.959 351 D HN 0.363 nan 8.370 nan 0.000 0.452 352 A N 0.530 123.447 122.820 0.162 0.000 1.877 352 A HA 0.019 4.328 4.320 -0.019 0.000 0.216 352 A C 2.415 180.125 177.584 0.209 0.000 1.186 352 A CA 2.282 54.406 52.037 0.145 0.000 0.620 352 A CB -1.270 17.790 19.000 0.100 0.000 0.822 352 A HN 0.351 nan 8.150 nan 0.000 0.443 353 A N -1.050 121.954 122.820 0.307 0.000 1.883 353 A HA -0.234 4.075 4.320 -0.019 0.000 0.217 353 A C 2.144 180.036 177.584 0.512 0.000 1.186 353 A CA 1.551 53.857 52.037 0.449 0.000 0.624 353 A CB -1.074 18.362 19.000 0.726 0.000 0.822 353 A HN 0.885 nan 8.150 nan 0.000 0.444 354 W N 0.445 121.953 121.300 0.347 0.000 2.335 354 W HA -0.272 4.376 4.660 -0.019 0.000 0.311 354 W C 2.063 178.692 176.519 0.184 0.000 1.213 354 W CA 2.307 59.798 57.345 0.243 0.000 1.274 354 W CB -0.418 29.066 29.460 0.040 0.000 1.148 354 W HN 0.451 nan 8.180 nan 0.000 0.498 355 Q N 0.548 120.412 119.800 0.107 0.000 2.077 355 Q HA -0.218 4.111 4.340 -0.019 0.000 0.206 355 Q C 2.180 178.124 176.000 -0.094 0.000 0.989 355 Q CA 2.945 58.729 55.803 -0.031 0.000 0.853 355 Q CB -0.704 28.075 28.738 0.069 0.000 0.907 355 Q HN 0.430 nan 8.270 nan 0.000 0.418 356 I N -0.731 119.832 120.570 -0.011 0.000 2.193 356 I HA -0.251 3.908 4.170 -0.019 0.000 0.240 356 I C 1.936 178.026 176.117 -0.044 0.000 1.084 356 I CA 0.873 62.158 61.300 -0.024 0.000 1.365 356 I CB -0.228 37.784 38.000 0.020 0.000 1.064 356 I HN 0.201 nan 8.210 nan 0.000 0.410 357 L N 0.385 121.614 121.223 0.009 0.000 2.093 357 L HA -0.194 4.135 4.340 -0.019 0.000 0.208 357 L C 2.284 179.098 176.870 -0.093 0.000 1.085 357 L CA 1.296 56.141 54.840 0.009 0.000 0.755 357 L CB -0.759 41.387 42.059 0.145 0.000 0.904 357 L HN 0.338 nan 8.230 nan 0.000 0.435 358 N N 0.574 119.089 118.700 -0.309 0.000 2.244 358 N HA -0.141 4.587 4.740 -0.019 0.000 0.183 358 N C 1.740 177.138 175.510 -0.187 0.000 1.016 358 N CA 1.383 54.197 53.050 -0.394 0.000 0.866 358 N CB 0.044 37.941 38.487 -0.984 0.000 0.980 358 N HN 0.265 nan 8.380 nan 0.000 0.430 359 A N -0.063 122.659 122.820 -0.163 0.000 1.969 359 A HA 0.031 4.340 4.320 -0.019 0.000 0.218 359 A C 2.099 179.642 177.584 -0.068 0.000 1.169 359 A CA 0.832 52.811 52.037 -0.097 0.000 0.635 359 A CB -0.411 18.533 19.000 -0.093 0.000 0.810 359 A HN 0.358 nan 8.150 nan 0.000 0.445 360 L N -0.307 120.878 121.223 -0.063 0.000 2.416 360 L HA 0.022 4.351 4.340 -0.019 0.000 0.216 360 L C 1.751 178.667 176.870 0.077 0.000 1.098 360 L CA -0.059 54.761 54.840 -0.034 0.000 0.840 360 L CB -0.254 41.764 42.059 -0.070 0.000 0.981 360 L HN 0.575 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.831 119.800 0.052 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 361 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481