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 1xgj_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 XXXXXXXIAL 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 0.000 177.504 177.584 -0.134 0.000 1.274 4 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 4 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 5 P HA 0.133 nan 4.420 nan 0.000 0.265 5 P C 0.779 177.992 177.300 -0.146 0.000 1.187 5 P CA 0.077 63.050 63.100 -0.211 0.000 0.766 5 P CB 0.546 32.045 31.700 -0.335 0.000 0.820 6 Q N 1.605 121.356 119.800 -0.082 0.000 2.181 6 Q HA -0.274 4.066 4.340 0.000 0.000 0.205 6 Q C 1.918 177.884 176.000 -0.057 0.000 0.980 6 Q CA 1.444 57.222 55.803 -0.041 0.000 0.862 6 Q CB 0.004 28.727 28.738 -0.025 0.000 0.905 6 Q HN 0.520 nan 8.270 nan 0.000 0.429 7 Q N 0.138 119.874 119.800 -0.107 0.000 2.061 7 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 7 Q C 1.999 177.910 176.000 -0.148 0.000 0.984 7 Q CA 1.523 57.252 55.803 -0.122 0.000 0.846 7 Q CB -0.080 28.563 28.738 -0.158 0.000 0.902 7 Q HN 0.497 nan 8.270 nan 0.000 0.421 8 I N 0.720 121.155 120.570 -0.225 0.000 2.252 8 I HA -0.251 3.919 4.170 0.000 0.000 0.245 8 I C 2.247 178.311 176.117 -0.089 0.000 1.102 8 I CA 1.203 62.375 61.300 -0.214 0.000 1.385 8 I CB -0.459 37.344 38.000 -0.328 0.000 1.064 8 I HN 0.334 nan 8.210 nan 0.000 0.414 9 N N 1.250 119.975 118.700 0.041 0.000 2.069 9 N HA -0.236 4.504 4.740 0.000 0.000 0.191 9 N C 1.476 177.089 175.510 0.170 0.000 1.031 9 N CA 1.977 55.166 53.050 0.231 0.000 0.852 9 N CB -0.007 38.624 38.487 0.241 0.000 1.018 9 N HN 0.186 nan 8.380 nan 0.000 0.423 10 D N -0.050 120.392 120.400 0.070 0.000 2.084 10 D HA -0.124 4.516 4.640 0.000 0.000 0.196 10 D C 1.903 178.215 176.300 0.020 0.000 0.985 10 D CA 0.688 54.723 54.000 0.059 0.000 0.826 10 D CB -0.475 40.337 40.800 0.019 0.000 0.978 10 D HN 0.336 nan 8.370 nan 0.000 0.456 11 I N 0.679 121.224 120.570 -0.041 0.000 2.226 11 I HA -0.214 3.956 4.170 0.000 0.000 0.245 11 I C 2.144 178.208 176.117 -0.087 0.000 1.100 11 I CA 0.918 62.184 61.300 -0.056 0.000 1.374 11 I CB -0.179 37.776 38.000 -0.075 0.000 1.057 11 I HN -0.187 nan 8.210 nan 0.000 0.413 12 V N 0.382 120.181 119.914 -0.193 0.000 2.261 12 V HA -0.353 3.767 4.120 0.000 0.000 0.246 12 V C 2.416 178.396 176.094 -0.190 0.000 1.047 12 V CA 2.521 64.626 62.300 -0.325 0.000 1.015 12 V CB -1.115 30.174 31.823 -0.890 0.000 0.642 12 V HN 0.491 nan 8.190 nan 0.000 0.446 13 H N -0.235 118.826 119.070 -0.015 0.000 2.353 13 H HA -0.073 4.483 4.556 0.000 0.000 0.300 13 H C 2.512 177.871 175.328 0.053 0.000 1.090 13 H CA 1.595 57.730 56.048 0.145 0.000 1.327 13 H CB -0.099 29.776 29.762 0.189 0.000 1.383 13 H HN 0.274 nan 8.280 nan 0.000 0.508 14 R N -0.517 120.060 120.500 0.128 0.000 2.152 14 R HA -0.072 4.268 4.340 0.000 0.000 0.232 14 R C 1.780 178.088 176.300 0.013 0.000 1.117 14 R CA 1.692 57.830 56.100 0.063 0.000 0.981 14 R CB 0.014 30.340 30.300 0.043 0.000 0.870 14 R HN 0.294 nan 8.270 nan 0.000 0.451 15 T N 0.609 115.153 114.554 -0.018 0.000 2.901 15 T HA 0.074 4.424 4.350 0.000 0.000 0.252 15 T C 1.734 176.372 174.700 -0.103 0.000 1.035 15 T CA 0.517 62.594 62.100 -0.039 0.000 1.142 15 T CB 0.148 69.000 68.868 -0.027 0.000 0.869 15 T HN 0.009 nan 8.240 nan 0.000 0.442 16 I N 1.859 122.316 120.570 -0.190 0.000 2.353 16 I HA -0.065 4.105 4.170 0.000 0.000 0.248 16 I C 2.580 178.421 176.117 -0.459 0.000 1.119 16 I CA 1.268 62.324 61.300 -0.406 0.000 1.417 16 I CB -1.779 35.753 38.000 -0.780 0.000 1.078 16 I HN 0.230 nan 8.210 nan 0.000 0.421 17 T N 2.201 116.579 114.554 -0.293 0.000 2.684 17 T HA -0.095 4.255 4.350 0.000 0.000 0.267 17 T C -0.283 174.327 174.700 -0.150 0.000 1.036 17 T CA 1.754 63.735 62.100 -0.197 0.000 1.148 17 T CB -1.185 67.701 68.868 0.030 0.000 0.863 17 T HN 0.231 nan 8.240 nan 0.000 0.436 18 P HA 0.032 nan 4.420 nan 0.000 0.219 18 P C 1.587 178.822 177.300 -0.110 0.000 1.150 18 P CA 0.410 63.464 63.100 -0.077 0.000 0.814 18 P CB -0.116 31.558 31.700 -0.042 0.000 0.787 19 L N -0.462 120.669 121.223 -0.154 0.000 2.017 19 L HA -0.135 4.205 4.340 0.000 0.000 0.208 19 L C 2.139 178.859 176.870 -0.249 0.000 1.073 19 L CA 1.844 56.574 54.840 -0.184 0.000 0.745 19 L CB -1.239 40.697 42.059 -0.206 0.000 0.894 19 L HN -0.141 nan 8.230 nan 0.000 0.432 20 I N 0.044 120.436 120.570 -0.296 0.000 2.264 20 I HA -0.296 3.874 4.170 0.000 0.000 0.248 20 I C 2.484 178.502 176.117 -0.164 0.000 1.111 20 I CA 1.824 62.962 61.300 -0.270 0.000 1.382 20 I CB -0.401 37.422 38.000 -0.295 0.000 1.060 20 I HN 0.518 nan 8.210 nan 0.000 0.418 21 E N 0.458 120.584 120.200 -0.124 0.000 2.170 21 E HA -0.153 4.197 4.350 0.000 0.000 0.191 21 E C 2.236 178.797 176.600 -0.064 0.000 0.981 21 E CA 0.945 57.301 56.400 -0.072 0.000 0.830 21 E CB -0.397 29.278 29.700 -0.043 0.000 0.775 21 E HN 0.549 nan 8.360 nan 0.000 0.470 22 Q N 1.626 121.382 119.800 -0.073 0.000 2.079 22 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 22 Q C 2.046 178.015 176.000 -0.051 0.000 0.974 22 Q CA 1.645 57.418 55.803 -0.050 0.000 0.840 22 Q CB -0.743 27.969 28.738 -0.043 0.000 0.898 22 Q HN 0.254 nan 8.270 nan 0.000 0.430 23 Q N -1.234 118.510 119.800 -0.094 0.000 2.425 23 Q HA 0.168 4.508 4.340 0.000 0.000 0.204 23 Q C 0.825 176.782 176.000 -0.071 0.000 0.933 23 Q CA 1.126 56.878 55.803 -0.085 0.000 0.939 23 Q CB 0.111 28.722 28.738 -0.211 0.000 1.044 23 Q HN 0.884 nan 8.270 nan 0.000 0.513 24 K N 0.942 121.296 120.400 -0.076 0.000 3.244 24 K HA -0.189 4.131 4.320 0.000 0.000 0.270 24 K C -0.020 176.547 176.600 -0.054 0.000 1.016 24 K CA 0.910 57.164 56.287 -0.054 0.000 0.754 24 K CB -2.896 29.586 32.500 -0.029 0.000 1.326 24 K HN 0.386 nan 8.250 nan 0.000 0.465 25 I N 0.158 120.673 120.570 -0.091 0.000 2.396 25 I HA 0.118 4.288 4.170 0.000 0.000 0.289 25 I C -0.866 175.254 176.117 0.005 0.000 1.056 25 I CA -2.212 59.052 61.300 -0.061 0.000 1.365 25 I CB 1.687 39.585 38.000 -0.169 0.000 1.407 25 I HN 0.201 nan 8.210 nan 0.000 0.509 26 P HA -0.038 nan 4.420 nan 0.000 0.216 26 P C 0.341 177.749 177.300 0.179 0.000 1.153 26 P CA 0.549 63.668 63.100 0.032 0.000 0.848 26 P CB 0.278 31.888 31.700 -0.149 0.000 0.787 27 G N -1.629 107.316 108.800 0.241 0.000 2.718 27 G HA2 0.684 4.644 3.960 0.000 0.000 0.295 27 G HA3 0.684 4.644 3.960 0.000 0.000 0.295 27 G C -1.907 173.246 174.900 0.423 0.000 1.421 27 G CA -0.348 44.958 45.100 0.344 0.000 0.902 27 G HN 0.029 nan 8.290 nan 0.000 0.501 28 M N 0.762 120.641 119.600 0.466 0.000 2.465 28 M HA 0.722 5.202 4.480 0.000 0.000 0.284 28 M C -1.489 175.128 176.300 0.528 0.000 1.212 28 M CA -0.558 54.983 55.300 0.401 0.000 0.910 28 M CB 2.365 35.090 32.600 0.210 0.000 1.725 28 M HN 1.095 nan 8.290 nan 0.000 0.477 29 A N 2.842 125.839 122.820 0.295 0.000 2.393 29 A HA 0.884 5.204 4.320 0.000 0.000 0.306 29 A C -1.829 175.946 177.584 0.320 0.000 1.050 29 A CA -0.607 51.627 52.037 0.328 0.000 0.724 29 A CB 1.828 20.967 19.000 0.231 0.000 1.248 29 A HN 0.624 nan 8.150 nan 0.000 0.424 30 V N 0.634 120.827 119.914 0.466 0.000 2.841 30 V HA 0.827 4.947 4.120 0.000 0.000 0.310 30 V C -0.022 176.360 176.094 0.481 0.000 1.090 30 V CA -0.178 62.383 62.300 0.436 0.000 0.930 30 V CB 1.954 34.067 31.823 0.482 0.000 1.014 30 V HN 1.542 nan 8.190 nan 0.000 0.425 31 A N 3.559 126.598 122.820 0.365 0.000 2.371 31 A HA 0.904 5.224 4.320 0.000 0.000 0.311 31 A C -1.246 176.467 177.584 0.215 0.000 1.068 31 A CA -0.565 51.642 52.037 0.283 0.000 0.744 31 A CB 1.879 21.029 19.000 0.250 0.000 1.239 31 A HN 0.685 nan 8.150 nan 0.000 0.435 32 V N 3.195 123.242 119.914 0.221 0.000 2.448 32 V HA 0.389 4.509 4.120 0.000 0.000 0.295 32 V C -0.821 175.378 176.094 0.174 0.000 1.025 32 V CA -0.281 62.138 62.300 0.198 0.000 0.859 32 V CB 1.435 33.397 31.823 0.231 0.000 0.988 32 V HN 0.729 nan 8.190 nan 0.000 0.431 33 I N 5.696 126.330 120.570 0.106 0.000 2.312 33 I HA 0.361 4.531 4.170 0.000 0.000 0.290 33 I C -0.743 175.469 176.117 0.158 0.000 1.008 33 I CA -0.163 61.175 61.300 0.062 0.000 1.226 33 I CB 0.786 38.757 38.000 -0.048 0.000 1.371 33 I HN 0.592 nan 8.210 nan 0.000 0.468 34 Y N 5.413 125.781 120.300 0.112 0.000 2.331 34 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 34 Y C 0.418 176.370 175.900 0.087 0.000 0.960 34 Y CA -0.856 57.309 58.100 0.109 0.000 1.130 34 Y CB 1.087 39.648 38.460 0.168 0.000 1.164 34 Y HN 0.663 nan 8.280 nan 0.000 0.458 35 Q N 4.537 124.054 119.800 -0.472 0.000 2.457 35 Q HA -0.270 4.070 4.340 0.000 0.000 0.283 35 Q C 1.081 176.989 176.000 -0.154 0.000 1.234 35 Q CA 1.261 56.855 55.803 -0.348 0.000 0.877 35 Q CB -1.459 27.049 28.738 -0.383 0.000 1.250 35 Q HN 1.368 nan 8.270 nan 0.000 0.481 36 G N -2.984 105.738 108.800 -0.130 0.000 2.179 36 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 36 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 36 G C 0.107 174.946 174.900 -0.102 0.000 0.977 36 G CA 0.747 45.779 45.100 -0.114 0.000 0.641 36 G HN 0.778 nan 8.290 nan 0.000 0.533 37 K N 1.184 121.536 120.400 -0.080 0.000 2.164 37 K HA 0.885 5.205 4.320 0.000 0.000 0.258 37 K C -2.657 173.726 176.600 -0.362 0.000 0.951 37 K CA -1.397 54.766 56.287 -0.207 0.000 0.844 37 K CB 1.972 34.346 32.500 -0.210 0.000 1.099 37 K HN 0.259 nan 8.250 nan 0.000 0.435 38 P HA 0.484 nan 4.420 nan 0.000 0.290 38 P C -1.414 175.241 177.300 -1.075 0.000 1.275 38 P CA -0.425 62.295 63.100 -0.634 0.000 0.841 38 P CB 0.568 31.939 31.700 -0.547 0.000 1.042 39 Y N 0.970 120.960 120.300 -0.517 0.000 2.373 39 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 39 Y C -0.125 175.439 175.900 -0.559 0.000 0.979 39 Y CA -0.616 57.212 58.100 -0.454 0.000 1.080 39 Y CB 1.752 40.150 38.460 -0.102 0.000 1.190 39 Y HN 0.275 nan 8.280 nan 0.000 0.446 40 Y N 2.632 122.769 120.300 -0.272 0.000 2.420 40 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 40 Y C -0.892 174.529 175.900 -0.797 0.000 1.094 40 Y CA -1.589 56.340 58.100 -0.284 0.000 1.126 40 Y CB 1.254 39.620 38.460 -0.156 0.000 1.217 40 Y HN 0.369 nan 8.280 nan 0.000 0.462 41 F N -0.202 119.792 119.950 0.075 0.000 2.608 41 F HA 0.654 5.181 4.527 0.000 0.000 0.309 41 F C -0.351 175.220 175.800 -0.382 0.000 1.103 41 F CA -1.023 56.798 58.000 -0.297 0.000 0.954 41 F CB 2.342 41.050 39.000 -0.487 0.000 1.267 41 F HN 0.421 nan 8.300 nan 0.000 0.444 42 T N -1.737 112.530 114.554 -0.479 0.000 2.900 42 T HA 0.706 5.056 4.350 0.000 0.000 0.303 42 T C -1.687 172.793 174.700 -0.367 0.000 1.142 42 T CA -0.794 61.199 62.100 -0.178 0.000 1.007 42 T CB 2.050 70.928 68.868 0.016 0.000 1.156 42 T HN 0.612 nan 8.240 nan 0.000 0.490 43 W N 0.034 121.415 121.300 0.136 0.000 3.167 43 W HA 0.504 5.164 4.660 -0.000 0.000 0.324 43 W C 0.829 177.377 176.519 0.047 0.000 1.230 43 W CA -0.165 57.234 57.345 0.091 0.000 1.184 43 W CB 1.618 31.140 29.460 0.103 0.000 1.414 43 W HN 1.391 nan 8.180 nan 0.000 0.551 44 G N 1.252 110.167 108.800 0.193 0.000 2.564 44 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 44 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 44 G C -1.569 173.177 174.900 -0.256 0.000 1.242 44 G CA 0.025 45.140 45.100 0.025 0.000 0.951 44 G HN 0.482 nan 8.290 nan 0.000 0.564 45 Y N 0.165 120.554 120.300 0.148 0.000 2.377 45 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 45 Y C 1.312 177.317 175.900 0.175 0.000 1.011 45 Y CA 0.084 58.262 58.100 0.130 0.000 1.093 45 Y CB 1.938 40.434 38.460 0.060 0.000 1.201 45 Y HN 0.804 nan 8.280 nan 0.000 0.455 46 A N 0.919 123.909 122.820 0.283 0.000 1.984 46 A HA 0.030 4.350 4.320 0.000 0.000 0.214 46 A C 0.146 177.949 177.584 0.364 0.000 1.173 46 A CA 1.161 53.337 52.037 0.231 0.000 0.673 46 A CB 0.138 19.204 19.000 0.110 0.000 0.830 46 A HN 0.638 nan 8.150 nan 0.000 0.453 47 D N -0.937 119.705 120.400 0.404 0.000 2.323 47 D HA 0.348 4.989 4.640 0.000 0.000 0.242 47 D C 0.617 177.100 176.300 0.305 0.000 1.347 47 D CA -0.430 53.839 54.000 0.447 0.000 0.988 47 D CB 0.396 41.440 40.800 0.407 0.000 1.314 47 D HN 0.132 nan 8.370 nan 0.000 0.564 48 I N 1.964 122.647 120.570 0.189 0.000 2.151 48 I HA -0.291 3.879 4.170 0.000 0.000 0.243 48 I C 2.445 178.496 176.117 -0.109 0.000 1.080 48 I CA 1.578 62.802 61.300 -0.126 0.000 1.339 48 I CB -0.078 37.726 38.000 -0.327 0.000 1.039 48 I HN 0.436 nan 8.210 nan 0.000 0.409 49 A N 0.643 123.450 122.820 -0.021 0.000 1.877 49 A HA -0.210 4.110 4.320 0.000 0.000 0.216 49 A C 2.171 179.754 177.584 -0.003 0.000 1.186 49 A CA 1.623 53.636 52.037 -0.040 0.000 0.620 49 A CB -0.439 18.528 19.000 -0.055 0.000 0.822 49 A HN 0.358 nan 8.150 nan 0.000 0.443 50 K N -0.568 119.870 120.400 0.063 0.000 2.505 50 K HA 0.089 4.409 4.320 0.000 0.000 0.192 50 K C -0.348 176.322 176.600 0.116 0.000 1.025 50 K CA 0.269 56.610 56.287 0.089 0.000 1.086 50 K CB 0.028 32.606 32.500 0.130 0.000 0.840 50 K HN 0.466 nan 8.250 nan 0.000 0.514 51 K N 1.146 121.612 120.400 0.110 0.000 3.016 51 K HA -0.186 4.135 4.320 0.000 0.000 0.262 51 K C -0.677 176.160 176.600 0.394 0.000 1.043 51 K CA 0.622 57.041 56.287 0.220 0.000 0.761 51 K CB -0.980 31.609 32.500 0.150 0.000 1.230 51 K HN 0.184 nan 8.250 nan 0.000 0.485 52 Q N 0.517 120.522 119.800 0.341 0.000 2.279 52 Q HA 0.217 4.557 4.340 0.000 0.000 0.256 52 Q C -2.060 174.061 176.000 0.202 0.000 0.937 52 Q CA -1.842 54.100 55.803 0.233 0.000 0.933 52 Q CB 0.854 29.704 28.738 0.187 0.000 1.189 52 Q HN 0.141 nan 8.270 nan 0.000 0.417 53 P HA 0.142 nan 4.420 nan 0.000 0.276 53 P C -0.286 177.007 177.300 -0.011 0.000 1.252 53 P CA -0.456 62.558 63.100 -0.142 0.000 0.802 53 P CB 0.976 32.583 31.700 -0.155 0.000 1.035 54 V N 1.697 121.618 119.914 0.013 0.000 2.530 54 V HA 0.272 4.392 4.120 0.000 0.000 0.282 54 V C 1.158 177.306 176.094 0.089 0.000 1.048 54 V CA 0.505 62.883 62.300 0.130 0.000 0.997 54 V CB 0.542 32.544 31.823 0.299 0.000 0.987 54 V HN 0.860 nan 8.190 nan 0.000 0.477 55 T N 1.508 116.115 114.554 0.088 0.000 2.773 55 T HA 0.360 4.710 4.350 0.000 0.000 0.278 55 T C 0.482 175.207 174.700 0.042 0.000 1.011 55 T CA -0.696 61.423 62.100 0.032 0.000 1.014 55 T CB 1.627 70.491 68.868 -0.007 0.000 1.293 55 T HN 0.426 nan 8.240 nan 0.000 0.554 56 Q N -0.441 119.328 119.800 -0.052 0.000 2.436 56 Q HA 0.007 4.347 4.340 0.000 0.000 0.209 56 Q C 1.231 177.156 176.000 -0.125 0.000 0.965 56 Q CA 0.914 56.634 55.803 -0.139 0.000 0.910 56 Q CB -0.052 28.498 28.738 -0.313 0.000 0.980 56 Q HN 0.541 nan 8.270 nan 0.000 0.491 57 Q N -0.771 118.979 119.800 -0.084 0.000 2.282 57 Q HA 0.103 4.443 4.340 0.000 0.000 0.206 57 Q C -0.221 175.773 176.000 -0.009 0.000 0.878 57 Q CA 0.218 55.960 55.803 -0.102 0.000 0.944 57 Q CB 1.013 29.670 28.738 -0.135 0.000 1.100 57 Q HN 0.044 nan 8.270 nan 0.000 0.509 58 T N 1.034 115.620 114.554 0.052 0.000 2.916 58 T HA 0.246 4.596 4.350 0.000 0.000 0.303 58 T C -0.041 174.699 174.700 0.067 0.000 1.025 58 T CA -0.005 62.113 62.100 0.030 0.000 1.142 58 T CB 0.369 69.226 68.868 -0.019 0.000 0.947 58 T HN 0.144 nan 8.240 nan 0.000 0.544 59 L N 3.699 124.923 121.223 0.003 0.000 2.289 59 L HA 0.549 4.889 4.340 0.000 0.000 0.285 59 L C -0.659 176.209 176.870 -0.003 0.000 1.049 59 L CA -0.592 54.285 54.840 0.060 0.000 0.804 59 L CB 0.634 42.683 42.059 -0.015 0.000 1.195 59 L HN 0.548 nan 8.230 nan 0.000 0.428 60 F N 0.537 120.560 119.950 0.122 0.000 2.546 60 F HA 0.358 4.885 4.527 0.000 0.000 0.320 60 F C 0.362 176.004 175.800 -0.263 0.000 1.076 60 F CA -0.856 57.196 58.000 0.087 0.000 0.928 60 F CB 1.556 40.732 39.000 0.293 0.000 1.189 60 F HN 0.377 nan 8.300 nan 0.000 0.465 61 E N 2.584 122.342 120.200 -0.736 0.000 2.324 61 E HA 0.151 4.501 4.350 0.000 0.000 0.271 61 E C 0.470 177.019 176.600 -0.086 0.000 1.028 61 E CA -0.012 56.105 56.400 -0.473 0.000 0.890 61 E CB 0.787 30.055 29.700 -0.720 0.000 1.004 61 E HN 0.609 nan 8.360 nan 0.000 0.431 62 L N 2.957 124.206 121.223 0.043 0.000 2.418 62 L HA 0.077 4.417 4.340 0.000 0.000 0.218 62 L C 1.449 178.430 176.870 0.184 0.000 1.125 62 L CA 0.416 55.345 54.840 0.148 0.000 0.835 62 L CB -0.813 41.345 42.059 0.164 0.000 0.953 62 L HN 0.899 nan 8.230 nan 0.000 0.454 63 G N 0.482 109.391 108.800 0.181 0.000 2.596 63 G HA2 -0.396 3.564 3.960 0.000 0.000 0.295 63 G HA3 -0.396 3.564 3.960 0.000 0.000 0.295 63 G C 0.877 175.930 174.900 0.254 0.000 1.240 63 G CA 0.408 45.641 45.100 0.221 0.000 0.985 63 G HN 0.209 nan 8.290 nan 0.000 0.555 64 S N -0.214 115.634 115.700 0.246 0.000 2.500 64 S HA 0.002 4.472 4.470 0.000 0.000 0.239 64 S C 2.372 177.105 174.600 0.221 0.000 0.989 64 S CA 1.346 59.706 58.200 0.266 0.000 0.951 64 S CB -0.137 63.266 63.200 0.338 0.000 0.759 64 S HN 0.738 nan 8.310 nan 0.000 0.523 65 V N 1.658 121.693 119.914 0.201 0.000 2.720 65 V HA -0.139 3.981 4.120 0.000 0.000 0.256 65 V C 2.151 178.363 176.094 0.197 0.000 1.082 65 V CA 1.436 63.830 62.300 0.157 0.000 1.101 65 V CB -0.820 31.122 31.823 0.198 0.000 0.693 65 V HN 0.457 nan 8.190 nan 0.000 0.479 66 S N -0.072 115.781 115.700 0.255 0.000 2.400 66 S HA -0.248 4.222 4.470 0.000 0.000 0.232 66 S C 1.908 176.675 174.600 0.279 0.000 1.025 66 S CA 1.397 59.788 58.200 0.318 0.000 0.993 66 S CB -0.284 63.041 63.200 0.208 0.000 0.808 66 S HN 0.651 nan 8.310 nan 0.000 0.478 67 K N 0.941 121.455 120.400 0.190 0.000 2.211 67 K HA -0.116 4.204 4.320 0.000 0.000 0.204 67 K C 2.450 179.089 176.600 0.064 0.000 1.047 67 K CA 1.614 57.993 56.287 0.153 0.000 0.935 67 K CB -0.548 32.064 32.500 0.186 0.000 0.728 67 K HN 0.637 nan 8.250 nan 0.000 0.452 68 T N -1.102 113.388 114.554 -0.107 0.000 2.821 68 T HA -0.106 4.244 4.350 0.000 0.000 0.267 68 T C 1.753 176.465 174.700 0.019 0.000 1.046 68 T CA 0.813 62.667 62.100 -0.411 0.000 1.139 68 T CB -0.369 67.820 68.868 -1.132 0.000 0.871 68 T HN 0.019 nan 8.240 nan 0.000 0.454 69 F N 2.184 122.221 119.950 0.145 0.000 2.146 69 F HA 0.042 4.569 4.527 0.000 0.000 0.298 69 F C 3.014 178.897 175.800 0.139 0.000 1.096 69 F CA 1.337 59.388 58.000 0.085 0.000 1.275 69 F CB -1.168 37.755 39.000 -0.128 0.000 1.008 69 F HN 0.134 nan 8.300 nan 0.000 0.480 70 T N -0.566 114.206 114.554 0.363 0.000 2.746 70 T HA -0.150 4.200 4.350 0.000 0.000 0.267 70 T C 2.354 177.257 174.700 0.337 0.000 1.039 70 T CA 1.458 63.781 62.100 0.373 0.000 1.142 70 T CB -1.021 68.048 68.868 0.336 0.000 0.866 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 G N 0.798 109.765 108.800 0.279 0.000 2.418 71 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 71 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 71 G C 1.696 176.768 174.900 0.287 0.000 1.158 71 G CA 0.738 46.000 45.100 0.271 0.000 0.771 71 G HN 0.435 nan 8.290 nan 0.000 0.545 72 V N 0.601 120.694 119.914 0.298 0.000 2.427 72 V HA -0.091 4.029 4.120 0.000 0.000 0.248 72 V C 2.656 178.883 176.094 0.223 0.000 1.051 72 V CA 1.502 63.986 62.300 0.307 0.000 1.048 72 V CB -0.291 31.817 31.823 0.475 0.000 0.666 72 V HN 0.350 nan 8.190 nan 0.000 0.456 73 L N 1.346 122.676 121.223 0.178 0.000 2.046 73 L HA -0.012 4.328 4.340 0.000 0.000 0.208 73 L C 2.319 179.205 176.870 0.026 0.000 1.077 73 L CA 2.449 57.309 54.840 0.033 0.000 0.747 73 L CB -1.277 40.718 42.059 -0.106 0.000 0.896 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 G N -1.099 107.767 108.800 0.110 0.000 2.418 74 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 74 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 74 G C 1.531 176.535 174.900 0.173 0.000 1.158 74 G CA 0.547 45.702 45.100 0.091 0.000 0.771 74 G HN 0.593 nan 8.290 nan 0.000 0.545 75 G N 0.668 109.595 108.800 0.212 0.000 2.442 75 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 75 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 75 G C 1.452 176.415 174.900 0.106 0.000 1.141 75 G CA 1.430 46.632 45.100 0.170 0.000 0.763 75 G HN 0.520 nan 8.290 nan 0.000 0.554 76 D N 0.516 120.965 120.400 0.082 0.000 2.117 76 D HA 0.058 4.698 4.640 0.000 0.000 0.198 76 D C 2.656 178.964 176.300 0.012 0.000 0.982 76 D CA 1.414 55.439 54.000 0.042 0.000 0.828 76 D CB -0.293 40.522 40.800 0.025 0.000 0.967 76 D HN 0.235 nan 8.370 nan 0.000 0.464 77 A N 0.058 122.871 122.820 -0.012 0.000 1.933 77 A HA -0.101 4.219 4.320 0.000 0.000 0.218 77 A C 2.337 179.917 177.584 -0.008 0.000 1.175 77 A CA 1.094 53.107 52.037 -0.041 0.000 0.628 77 A CB -0.756 18.180 19.000 -0.107 0.000 0.814 77 A HN 0.402 nan 8.150 nan 0.000 0.444 78 I N -0.344 120.243 120.570 0.028 0.000 2.202 78 I HA -0.250 3.921 4.170 0.000 0.000 0.242 78 I C 2.935 179.079 176.117 0.045 0.000 1.091 78 I CA 1.038 62.369 61.300 0.051 0.000 1.368 78 I CB -0.308 37.745 38.000 0.089 0.000 1.058 78 I HN 0.338 nan 8.210 nan 0.000 0.410 79 A N 0.719 123.565 122.820 0.044 0.000 1.972 79 A HA -0.178 4.142 4.320 0.000 0.000 0.219 79 A C 2.305 179.903 177.584 0.023 0.000 1.169 79 A CA 1.387 53.445 52.037 0.035 0.000 0.635 79 A CB -0.541 18.481 19.000 0.036 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.446 80 R N -1.569 118.940 120.500 0.015 0.000 2.276 80 R HA 0.150 4.490 4.340 0.000 0.000 0.203 80 R C 1.327 177.634 176.300 0.013 0.000 1.017 80 R CA 0.565 56.669 56.100 0.007 0.000 1.010 80 R CB -0.142 30.154 30.300 -0.007 0.000 0.900 80 R HN 0.701 nan 8.270 nan 0.000 0.469 81 G N 1.004 109.817 108.800 0.023 0.000 2.143 81 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 81 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 81 G C 0.484 175.408 174.900 0.040 0.000 0.981 81 G CA 0.440 45.560 45.100 0.033 0.000 0.665 81 G HN 0.450 nan 8.290 nan 0.000 0.528 82 E N -0.555 119.662 120.200 0.028 0.000 2.230 82 E HA 0.295 4.646 4.350 0.000 0.000 0.192 82 E C 1.471 178.116 176.600 0.075 0.000 0.987 82 E CA 1.089 57.511 56.400 0.037 0.000 0.841 82 E CB 0.272 29.970 29.700 -0.004 0.000 0.783 82 E HN 0.910 nan 8.360 nan 0.000 0.481 83 I N -2.985 117.610 120.570 0.041 0.000 3.195 83 I HA 0.514 4.684 4.170 0.000 0.000 0.313 83 I C -1.429 174.741 176.117 0.088 0.000 1.237 83 I CA -1.282 60.046 61.300 0.047 0.000 0.963 83 I CB 2.305 40.161 38.000 -0.240 0.000 1.278 83 I HN -0.364 nan 8.210 nan 0.000 0.460 84 K N 1.865 122.349 120.400 0.142 0.000 2.464 84 K HA 0.519 4.839 4.320 0.000 0.000 0.253 84 K C -0.022 176.655 176.600 0.129 0.000 0.933 84 K CA -0.755 55.608 56.287 0.126 0.000 0.801 84 K CB 2.850 35.429 32.500 0.132 0.000 1.271 84 K HN 0.612 nan 8.250 nan 0.000 0.430 85 L N 0.994 122.277 121.223 0.101 0.000 2.376 85 L HA -0.118 4.222 4.340 0.000 0.000 0.219 85 L C 1.733 178.637 176.870 0.055 0.000 1.133 85 L CA 1.128 56.009 54.840 0.068 0.000 0.816 85 L CB -0.150 41.910 42.059 0.001 0.000 0.933 85 L HN 0.670 nan 8.230 nan 0.000 0.449 86 S N -2.732 113.014 115.700 0.076 0.000 2.562 86 S HA 0.027 4.497 4.470 0.000 0.000 0.221 86 S C 0.521 175.188 174.600 0.112 0.000 0.975 86 S CA -0.299 57.944 58.200 0.071 0.000 0.918 86 S CB -0.313 62.928 63.200 0.068 0.000 0.772 86 S HN 0.213 nan 8.310 nan 0.000 0.531 87 D N 3.716 124.215 120.400 0.165 0.000 2.345 87 D HA 0.343 4.983 4.640 0.000 0.000 0.247 87 D C -2.644 173.804 176.300 0.245 0.000 1.108 87 D CA -1.705 52.428 54.000 0.220 0.000 0.894 87 D CB 0.769 41.796 40.800 0.378 0.000 1.203 87 D HN 0.124 nan 8.370 nan 0.000 0.430 88 P HA 0.052 nan 4.420 nan 0.000 0.268 88 P C 0.765 178.234 177.300 0.283 0.000 1.205 88 P CA -0.070 63.164 63.100 0.224 0.000 0.771 88 P CB 0.595 32.391 31.700 0.159 0.000 0.858 89 T N 0.577 115.328 114.554 0.329 0.000 2.759 89 T HA -0.155 4.195 4.350 0.000 0.000 0.269 89 T C 1.658 176.505 174.700 0.246 0.000 1.042 89 T CA 2.308 64.606 62.100 0.331 0.000 1.140 89 T CB -0.975 68.111 68.868 0.362 0.000 0.864 89 T HN 0.618 nan 8.240 nan 0.000 0.455 90 T N 0.629 115.287 114.554 0.173 0.000 2.929 90 T HA -0.065 4.285 4.350 0.000 0.000 0.271 90 T C 1.771 176.490 174.700 0.032 0.000 1.085 90 T CA 1.190 63.338 62.100 0.080 0.000 1.125 90 T CB -0.276 68.632 68.868 0.067 0.000 0.874 90 T HN 0.447 nan 8.240 nan 0.000 0.494 91 K N 0.358 120.742 120.400 -0.027 0.000 2.147 91 K HA -0.110 4.210 4.320 0.000 0.000 0.205 91 K C 1.174 177.518 176.600 -0.426 0.000 1.049 91 K CA 1.236 57.356 56.287 -0.278 0.000 0.936 91 K CB -0.228 31.985 32.500 -0.477 0.000 0.722 91 K HN 0.554 nan 8.250 nan 0.000 0.446 92 Y N -2.324 118.016 120.300 0.066 0.000 2.458 92 Y HA 0.146 4.696 4.550 0.000 0.000 0.256 92 Y C -0.005 175.951 175.900 0.094 0.000 1.159 92 Y CA -0.597 57.525 58.100 0.037 0.000 1.261 92 Y CB 0.588 39.038 38.460 -0.016 0.000 1.119 92 Y HN 0.122 nan 8.280 nan 0.000 0.524 93 W N 1.905 123.198 121.300 -0.012 0.000 2.258 93 W HA 0.390 5.050 4.660 -0.000 0.000 0.287 93 W C -2.622 173.843 176.519 -0.091 0.000 1.024 93 W CA -3.614 53.688 57.345 -0.072 0.000 1.377 93 W CB 1.057 30.427 29.460 -0.150 0.000 1.351 93 W HN -0.102 nan 8.180 nan 0.000 0.334 94 P HA -0.230 nan 4.420 nan 0.000 0.216 94 P C 1.512 178.772 177.300 -0.067 0.000 1.150 94 P CA 2.213 65.326 63.100 0.021 0.000 0.843 94 P CB 0.311 32.031 31.700 0.034 0.000 0.787 95 E N -0.645 119.491 120.200 -0.107 0.000 2.516 95 E HA -0.079 4.271 4.350 0.000 0.000 0.199 95 E C 0.550 176.901 176.600 -0.415 0.000 1.069 95 E CA 0.291 56.562 56.400 -0.216 0.000 0.876 95 E CB -0.741 28.869 29.700 -0.151 0.000 0.843 95 E HN 0.234 nan 8.360 nan 0.000 0.530 96 L N 3.207 124.105 121.223 -0.542 0.000 2.423 96 L HA 0.104 4.444 4.340 0.000 0.000 0.249 96 L C 0.932 177.632 176.870 -0.284 0.000 1.276 96 L CA 0.248 54.706 54.840 -0.636 0.000 1.199 96 L CB -0.069 41.472 42.059 -0.862 0.000 1.407 96 L HN 0.022 nan 8.230 nan 0.000 0.410 97 T N -1.042 113.407 114.554 -0.175 0.000 3.081 97 T HA 0.273 4.623 4.350 0.000 0.000 0.255 97 T C 0.962 175.679 174.700 0.029 0.000 1.113 97 T CA 0.252 62.322 62.100 -0.051 0.000 1.082 97 T CB -0.104 68.734 68.868 -0.049 0.000 0.939 97 T HN 0.522 nan 8.240 nan 0.000 0.506 98 A N 1.426 124.285 122.820 0.066 0.000 2.546 98 A HA 0.522 4.842 4.320 0.000 0.000 0.243 98 A C 1.785 179.493 177.584 0.206 0.000 1.063 98 A CA 0.335 52.460 52.037 0.148 0.000 0.757 98 A CB -0.149 18.987 19.000 0.227 0.000 0.991 98 A HN 0.623 nan 8.150 nan 0.000 0.503 99 K N 1.906 122.368 120.400 0.102 0.000 2.280 99 K HA -0.176 4.144 4.320 0.000 0.000 0.202 99 K C 1.780 178.404 176.600 0.041 0.000 1.047 99 K CA 1.895 58.225 56.287 0.071 0.000 0.942 99 K CB -0.693 31.820 32.500 0.022 0.000 0.739 99 K HN 0.981 nan 8.250 nan 0.000 0.457 100 Q N -1.266 118.520 119.800 -0.024 0.000 2.364 100 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 100 Q C 1.536 177.403 176.000 -0.222 0.000 0.977 100 Q CA 1.336 57.020 55.803 -0.199 0.000 0.885 100 Q CB -0.556 27.931 28.738 -0.417 0.000 0.941 100 Q HN 0.821 nan 8.270 nan 0.000 0.464 101 W N 2.264 123.604 121.300 0.066 0.000 2.678 101 W HA 0.107 4.767 4.660 0.000 0.000 0.256 101 W C 0.158 176.740 176.519 0.105 0.000 1.280 101 W CA -0.200 57.217 57.345 0.120 0.000 1.345 101 W CB -0.128 29.393 29.460 0.102 0.000 1.118 101 W HN 0.111 nan 8.180 nan 0.000 0.629 102 N N 0.527 119.353 118.700 0.210 0.000 2.440 102 N HA 0.278 5.018 4.740 0.000 0.000 0.265 102 N C 1.034 176.627 175.510 0.139 0.000 1.239 102 N CA 0.833 53.980 53.050 0.161 0.000 0.909 102 N CB 0.408 38.956 38.487 0.101 0.000 1.066 102 N HN 0.176 nan 8.380 nan 0.000 0.474 103 G N 2.198 111.104 108.800 0.177 0.000 2.238 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 103 G C 0.106 175.170 174.900 0.274 0.000 0.996 103 G CA -0.592 44.618 45.100 0.183 0.000 0.632 103 G HN 0.514 nan 8.290 nan 0.000 0.503 104 I N 3.389 124.140 120.570 0.302 0.000 2.301 104 I HA 0.395 4.565 4.170 0.000 0.000 0.292 104 I C 1.158 177.564 176.117 0.482 0.000 1.046 104 I CA 0.068 61.629 61.300 0.435 0.000 1.282 104 I CB 1.139 39.320 38.000 0.301 0.000 1.409 104 I HN 0.308 nan 8.210 nan 0.000 0.484 105 T N 2.952 117.792 114.554 0.478 0.000 2.912 105 T HA 0.417 4.767 4.350 0.000 0.000 0.280 105 T C 1.299 176.112 174.700 0.188 0.000 0.989 105 T CA -0.858 61.374 62.100 0.220 0.000 0.995 105 T CB 1.507 70.384 68.868 0.014 0.000 1.077 105 T HN 0.416 nan 8.240 nan 0.000 0.531 106 L N 0.349 121.683 121.223 0.184 0.000 2.079 106 L HA -0.068 4.272 4.340 0.000 0.000 0.210 106 L C 2.550 179.426 176.870 0.010 0.000 1.081 106 L CA 1.051 56.017 54.840 0.211 0.000 0.752 106 L CB -0.794 41.418 42.059 0.255 0.000 0.896 106 L HN 0.626 nan 8.230 nan 0.000 0.433 107 L N -0.318 120.846 121.223 -0.099 0.000 2.012 107 L HA -0.265 4.075 4.340 0.000 0.000 0.210 107 L C 2.386 179.186 176.870 -0.117 0.000 1.073 107 L CA 1.978 56.687 54.840 -0.220 0.000 0.748 107 L CB -0.650 41.293 42.059 -0.193 0.000 0.891 107 L HN 0.241 nan 8.230 nan 0.000 0.431 108 H N -1.125 118.007 119.070 0.103 0.000 2.353 108 H HA -0.140 4.417 4.556 0.000 0.000 0.300 108 H C 2.244 177.571 175.328 -0.001 0.000 1.090 108 H CA 1.652 57.751 56.048 0.085 0.000 1.327 108 H CB -0.153 29.684 29.762 0.125 0.000 1.383 108 H HN 0.322 nan 8.280 nan 0.000 0.508 109 L N 0.107 121.411 121.223 0.135 0.000 2.017 109 L HA -0.158 4.182 4.340 0.000 0.000 0.208 109 L C 2.816 179.607 176.870 -0.132 0.000 1.073 109 L CA 0.862 55.754 54.840 0.086 0.000 0.745 109 L CB -0.516 41.664 42.059 0.201 0.000 0.894 109 L HN 0.353 nan 8.230 nan 0.000 0.432 110 A N -0.255 122.307 122.820 -0.430 0.000 2.019 110 A HA -0.159 4.161 4.320 0.000 0.000 0.219 110 A C 2.033 179.199 177.584 -0.696 0.000 1.164 110 A CA 2.008 53.543 52.037 -0.837 0.000 0.644 110 A CB -0.668 17.380 19.000 -1.587 0.000 0.805 110 A HN 0.525 nan 8.150 nan 0.000 0.449 111 T N -6.295 107.962 114.554 -0.494 0.000 3.174 111 T HA 0.333 4.683 4.350 0.000 0.000 0.269 111 T C 0.226 174.714 174.700 -0.353 0.000 1.017 111 T CA 0.138 61.977 62.100 -0.436 0.000 0.899 111 T CB -0.583 68.320 68.868 0.057 0.000 1.077 111 T HN 0.630 nan 8.240 nan 0.000 0.552 112 Y N 0.810 121.109 120.300 -0.002 0.000 4.409 112 Y HA -0.266 4.284 4.550 0.000 0.000 0.228 112 Y C 1.309 177.195 175.900 -0.024 0.000 1.108 112 Y CA 0.627 58.732 58.100 0.009 0.000 1.955 112 Y CB -3.137 35.357 38.460 0.057 0.000 1.615 112 Y HN 0.624 nan 8.280 nan 0.000 0.665 113 T N -4.187 110.368 114.554 0.002 0.000 3.214 113 T HA 0.677 5.027 4.350 0.000 0.000 0.264 113 T C 1.481 176.156 174.700 -0.041 0.000 1.012 113 T CA 0.188 62.211 62.100 -0.128 0.000 0.901 113 T CB 0.488 69.022 68.868 -0.557 0.000 1.070 113 T HN 0.495 nan 8.240 nan 0.000 0.561 114 A N 1.242 124.103 122.820 0.068 0.000 2.119 114 A HA 0.556 4.876 4.320 0.000 0.000 0.217 114 A C 1.903 179.565 177.584 0.129 0.000 1.153 114 A CA 0.626 52.692 52.037 0.049 0.000 0.692 114 A CB -0.782 18.236 19.000 0.030 0.000 0.799 114 A HN 1.437 nan 8.150 nan 0.000 0.458 115 G N -3.306 105.649 108.800 0.257 0.000 2.157 115 G HA2 0.399 4.360 3.960 0.000 0.000 0.114 115 G HA3 0.399 4.360 3.960 0.000 0.000 0.114 115 G C 0.983 176.019 174.900 0.227 0.000 1.041 115 G CA 0.375 45.687 45.100 0.353 0.000 0.714 115 G HN 1.962 nan 8.290 nan 0.000 0.492 116 G N -0.846 108.111 108.800 0.261 0.000 2.141 116 G HA2 -0.086 3.874 3.960 0.000 0.000 0.164 116 G HA3 -0.086 3.874 3.960 0.000 0.000 0.164 116 G C 0.436 175.453 174.900 0.195 0.000 1.009 116 G CA -0.024 45.056 45.100 -0.034 0.000 0.677 116 G HN 1.195 nan 8.290 nan 0.000 0.508 117 L N 2.077 123.284 121.223 -0.027 0.000 2.514 117 L HA 0.252 4.592 4.340 0.000 0.000 0.280 117 L C -0.790 176.041 176.870 -0.065 0.000 1.223 117 L CA -1.173 53.401 54.840 -0.443 0.000 0.864 117 L CB 0.398 42.177 42.059 -0.467 0.000 1.118 117 L HN 0.101 nan 8.230 nan 0.000 0.494 118 P HA -0.041 nan 4.420 nan 0.000 0.272 118 P C 0.485 177.829 177.300 0.072 0.000 1.223 118 P CA -0.511 62.641 63.100 0.087 0.000 0.784 118 P CB 1.067 32.859 31.700 0.152 0.000 0.923 119 L N 1.629 122.890 121.223 0.063 0.000 2.042 119 L HA -0.144 4.196 4.340 0.000 0.000 0.210 119 L C 0.762 177.650 176.870 0.029 0.000 1.076 119 L CA 2.109 56.970 54.840 0.035 0.000 0.749 119 L CB -0.869 41.226 42.059 0.061 0.000 0.893 119 L HN 0.439 nan 8.230 nan 0.000 0.432 120 Q N -1.232 118.588 119.800 0.032 0.000 2.345 120 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 120 Q C -0.977 174.990 176.000 -0.055 0.000 1.054 120 Q CA -0.788 55.019 55.803 0.007 0.000 0.835 120 Q CB 2.506 31.239 28.738 -0.007 0.000 1.339 120 Q HN -0.068 nan 8.270 nan 0.000 0.447 121 V N 3.289 123.134 119.914 -0.116 0.000 2.488 121 V HA 0.239 4.359 4.120 0.000 0.000 0.277 121 V C -2.065 173.822 176.094 -0.345 0.000 1.046 121 V CA -1.567 60.496 62.300 -0.395 0.000 0.986 121 V CB 0.605 32.248 31.823 -0.301 0.000 0.989 121 V HN 0.677 nan 8.190 nan 0.000 0.475 122 P HA 0.011 nan 4.420 nan 0.000 0.264 122 P C 0.391 177.587 177.300 -0.172 0.000 1.179 122 P CA 0.215 63.164 63.100 -0.250 0.000 0.763 122 P CB 0.499 32.054 31.700 -0.242 0.000 0.806 123 D N 1.302 121.648 120.400 -0.089 0.000 2.221 123 D HA -0.182 4.458 4.640 0.000 0.000 0.204 123 D C 1.586 177.857 176.300 -0.048 0.000 0.982 123 D CA 0.913 54.882 54.000 -0.052 0.000 0.857 123 D CB 0.151 40.937 40.800 -0.024 0.000 0.934 123 D HN 0.520 nan 8.370 nan 0.000 0.475 124 E N 0.132 120.299 120.200 -0.055 0.000 2.427 124 E HA -0.052 4.298 4.350 0.000 0.000 0.196 124 E C 0.279 176.853 176.600 -0.044 0.000 1.028 124 E CA 0.198 56.577 56.400 -0.035 0.000 0.864 124 E CB -0.045 29.642 29.700 -0.021 0.000 0.813 124 E HN 0.073 nan 8.360 nan 0.000 0.514 125 V N 1.725 121.584 119.914 -0.091 0.000 2.405 125 V HA 0.378 4.498 4.120 0.000 0.000 0.264 125 V C 0.761 176.825 176.094 -0.050 0.000 1.048 125 V CA 0.886 63.134 62.300 -0.087 0.000 0.966 125 V CB 0.365 32.061 31.823 -0.212 0.000 1.015 125 V HN 0.410 nan 8.190 nan 0.000 0.477 126 K N 2.381 122.773 120.400 -0.013 0.000 3.099 126 K HA 0.599 4.919 4.320 0.000 0.000 0.197 126 K C -0.084 176.523 176.600 0.011 0.000 1.114 126 K CA 0.270 56.554 56.287 -0.004 0.000 1.024 126 K CB 1.033 33.532 32.500 -0.002 0.000 0.711 126 K HN 0.935 nan 8.250 nan 0.000 0.432 127 S N -2.468 113.247 115.700 0.026 0.000 2.578 127 S HA 0.444 4.914 4.470 0.000 0.000 0.272 127 S C 0.835 175.474 174.600 0.065 0.000 1.145 127 S CA 0.358 58.580 58.200 0.037 0.000 0.835 127 S CB 1.306 64.529 63.200 0.038 0.000 1.104 127 S HN 0.443 nan 8.310 nan 0.000 0.458 128 S N 1.101 116.841 115.700 0.067 0.000 2.368 128 S HA -0.136 4.334 4.470 0.000 0.000 0.225 128 S C 2.019 176.721 174.600 0.171 0.000 1.030 128 S CA 2.362 60.625 58.200 0.106 0.000 0.999 128 S CB -0.977 62.269 63.200 0.077 0.000 0.844 128 S HN 1.179 nan 8.310 nan 0.000 0.459 129 S N 0.657 116.435 115.700 0.129 0.000 2.406 129 S HA -0.082 4.389 4.470 0.000 0.000 0.228 129 S C 1.476 176.158 174.600 0.136 0.000 1.020 129 S CA 1.236 59.513 58.200 0.129 0.000 0.965 129 S CB -0.730 62.520 63.200 0.084 0.000 0.798 129 S HN 0.460 nan 8.310 nan 0.000 0.488 130 D N 1.653 122.124 120.400 0.118 0.000 2.117 130 D HA 0.002 4.642 4.640 0.000 0.000 0.197 130 D C 1.921 178.328 176.300 0.178 0.000 0.987 130 D CA 0.814 54.882 54.000 0.112 0.000 0.829 130 D CB -0.406 40.434 40.800 0.066 0.000 0.961 130 D HN 0.292 nan 8.370 nan 0.000 0.460 131 L N 0.053 121.414 121.223 0.229 0.000 2.017 131 L HA -0.148 4.192 4.340 0.000 0.000 0.208 131 L C 2.300 179.500 176.870 0.550 0.000 1.073 131 L CA 0.804 55.876 54.840 0.387 0.000 0.745 131 L CB -0.294 42.008 42.059 0.405 0.000 0.894 131 L HN 0.139 nan 8.230 nan 0.000 0.432 132 L N 0.010 121.506 121.223 0.455 0.000 2.012 132 L HA -0.243 4.097 4.340 0.000 0.000 0.210 132 L C 2.683 179.597 176.870 0.073 0.000 1.073 132 L CA 1.730 56.667 54.840 0.162 0.000 0.748 132 L CB -0.612 41.487 42.059 0.067 0.000 0.891 132 L HN 0.109 nan 8.230 nan 0.000 0.431 133 R N -1.465 119.109 120.500 0.124 0.000 2.083 133 R HA -0.238 4.102 4.340 0.000 0.000 0.237 133 R C 2.308 178.695 176.300 0.145 0.000 1.137 133 R CA 2.040 58.202 56.100 0.102 0.000 0.951 133 R CB -0.738 29.625 30.300 0.107 0.000 0.851 133 R HN 0.472 nan 8.270 nan 0.000 0.434 134 F N 0.406 120.373 119.950 0.027 0.000 2.065 134 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 134 F C 1.691 177.490 175.800 -0.001 0.000 1.112 134 F CA 1.547 59.525 58.000 -0.037 0.000 1.212 134 F CB -0.624 38.279 39.000 -0.163 0.000 0.975 134 F HN -0.011 nan 8.300 nan 0.000 0.476 135 Y N 0.444 120.665 120.300 -0.131 0.000 2.314 135 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 135 Y C 2.640 178.646 175.900 0.176 0.000 1.129 135 Y CA 1.458 59.493 58.100 -0.109 0.000 1.201 135 Y CB -0.793 37.593 38.460 -0.124 0.000 0.999 135 Y HN 0.149 nan 8.280 nan 0.000 0.541 136 Q N 0.115 119.998 119.800 0.138 0.000 2.079 136 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 136 Q C 1.382 177.485 176.000 0.172 0.000 0.974 136 Q CA 1.469 57.356 55.803 0.139 0.000 0.840 136 Q CB -0.516 28.216 28.738 -0.009 0.000 0.898 136 Q HN 0.665 nan 8.270 nan 0.000 0.430 137 N N -0.657 118.105 118.700 0.104 0.000 2.463 137 N HA -0.066 4.674 4.740 0.000 0.000 0.181 137 N C 0.019 175.556 175.510 0.045 0.000 1.078 137 N CA -0.379 52.708 53.050 0.060 0.000 0.902 137 N CB 0.066 38.587 38.487 0.057 0.000 0.970 137 N HN 0.171 nan 8.380 nan 0.000 0.451 138 W N 2.989 124.210 121.300 -0.131 0.000 2.264 138 W HA 0.037 4.697 4.660 -0.000 0.000 0.331 138 W C -0.568 175.859 176.519 -0.153 0.000 1.364 138 W CA -0.119 57.108 57.345 -0.197 0.000 1.253 138 W CB 0.518 29.799 29.460 -0.297 0.000 1.215 138 W HN -0.051 nan 8.180 nan 0.000 0.561 139 Q N 8.759 128.034 119.800 -0.874 0.000 2.368 139 Q HA 0.299 4.639 4.340 0.000 0.000 0.263 139 Q C -2.003 173.180 176.000 -1.362 0.000 1.009 139 Q CA -2.046 53.182 55.803 -0.959 0.000 0.818 139 Q CB 1.157 29.607 28.738 -0.480 0.000 1.239 139 Q HN 0.393 nan 8.270 nan 0.000 0.464 140 P HA 0.077 nan 4.420 nan 0.000 0.269 140 P C -0.269 176.618 177.300 -0.687 0.000 1.215 140 P CA 0.044 62.437 63.100 -1.178 0.000 0.780 140 P CB 1.023 32.128 31.700 -0.992 0.000 0.898 141 A N 1.950 124.343 122.820 -0.712 0.000 2.115 141 A HA 0.188 4.508 4.320 0.000 0.000 0.211 141 A C 0.241 177.473 177.584 -0.587 0.000 1.169 141 A CA 0.426 51.997 52.037 -0.776 0.000 0.787 141 A CB -0.073 18.176 19.000 -1.252 0.000 0.858 141 A HN 0.560 nan 8.150 nan 0.000 0.474 142 W N -2.159 119.085 121.300 -0.094 0.000 3.032 142 W HA 0.701 5.361 4.660 0.000 0.000 0.341 142 W C 0.029 176.485 176.519 -0.106 0.000 1.202 142 W CA -1.481 55.815 57.345 -0.082 0.000 1.132 142 W CB 0.845 30.272 29.460 -0.055 0.000 1.465 142 W HN 0.120 nan 8.180 nan 0.000 0.576 143 A N 3.452 126.372 122.820 0.166 0.000 2.386 143 A HA 0.548 4.868 4.320 0.000 0.000 0.248 143 A C -2.004 175.589 177.584 0.015 0.000 1.082 143 A CA -0.968 51.096 52.037 0.044 0.000 0.789 143 A CB -0.647 18.374 19.000 0.036 0.000 1.025 143 A HN 0.195 nan 8.150 nan 0.000 0.490 144 P HA 0.219 nan 4.420 nan 0.000 0.271 144 P C 0.723 177.848 177.300 -0.292 0.000 1.218 144 P CA 1.382 64.281 63.100 -0.335 0.000 0.780 144 P CB 0.682 32.055 31.700 -0.546 0.000 0.901 145 G N 1.695 110.275 108.800 -0.366 0.000 2.160 145 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 145 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 145 G C 0.619 175.451 174.900 -0.113 0.000 1.008 145 G CA 0.766 45.804 45.100 -0.104 0.000 0.724 145 G HN 0.776 nan 8.290 nan 0.000 0.514 146 T N -4.551 109.901 114.554 -0.169 0.000 2.987 146 T HA 0.463 4.813 4.350 0.000 0.000 0.248 146 T C 0.662 175.201 174.700 -0.268 0.000 0.997 146 T CA 0.957 62.975 62.100 -0.136 0.000 1.013 146 T CB 0.590 69.412 68.868 -0.076 0.000 1.077 146 T HN 0.479 nan 8.240 nan 0.000 0.483 147 Q N 0.413 120.006 119.800 -0.344 0.000 2.379 147 Q HA 0.500 4.840 4.340 0.000 0.000 0.278 147 Q C -1.481 174.342 176.000 -0.295 0.000 1.068 147 Q CA -0.838 54.672 55.803 -0.490 0.000 0.816 147 Q CB 3.210 31.253 28.738 -1.159 0.000 1.387 147 Q HN 0.232 nan 8.270 nan 0.000 0.413 148 R N 2.042 122.409 120.500 -0.223 0.000 2.265 148 R HA 0.530 4.870 4.340 0.000 0.000 0.319 148 R C -1.530 174.813 176.300 0.072 0.000 1.006 148 R CA -0.505 55.573 56.100 -0.036 0.000 0.880 148 R CB 0.607 30.907 30.300 -0.000 0.000 1.077 148 R HN 0.481 nan 8.270 nan 0.000 0.454 149 L N 5.926 127.274 121.223 0.208 0.000 2.457 149 L HA 0.251 4.591 4.340 0.000 0.000 0.266 149 L C -1.444 175.507 176.870 0.135 0.000 0.979 149 L CA -0.658 54.319 54.840 0.228 0.000 0.857 149 L CB 1.060 43.352 42.059 0.388 0.000 1.213 149 L HN 0.649 nan 8.230 nan 0.000 0.418 150 Y N 4.698 124.892 120.300 -0.177 0.000 2.881 150 Y HA 0.332 4.882 4.550 0.000 0.000 0.335 150 Y C 0.136 175.860 175.900 -0.293 0.000 1.263 150 Y CA 0.997 58.765 58.100 -0.554 0.000 1.572 150 Y CB 0.407 38.612 38.460 -0.425 0.000 1.237 150 Y HN 0.832 nan 8.280 nan 0.000 0.568 151 A N 5.526 127.961 122.820 -0.641 0.000 2.513 151 A HA 0.287 4.607 4.320 0.000 0.000 0.296 151 A C -0.181 177.321 177.584 -0.137 0.000 1.052 151 A CA -0.936 50.961 52.037 -0.233 0.000 0.714 151 A CB 0.905 19.913 19.000 0.013 0.000 1.279 151 A HN 0.784 nan 8.150 nan 0.000 0.397 152 N N 1.048 119.692 118.700 -0.093 0.000 2.244 152 N HA -0.132 4.608 4.740 0.000 0.000 0.183 152 N C 1.964 177.536 175.510 0.102 0.000 1.016 152 N CA 1.840 54.906 53.050 0.027 0.000 0.866 152 N CB -0.077 38.478 38.487 0.114 0.000 0.980 152 N HN 0.826 nan 8.380 nan 0.000 0.430 153 S N -1.121 114.659 115.700 0.135 0.000 2.481 153 S HA 0.048 4.518 4.470 0.000 0.000 0.231 153 S C 2.002 176.790 174.600 0.313 0.000 0.996 153 S CA 0.861 59.224 58.200 0.272 0.000 0.942 153 S CB -0.003 63.378 63.200 0.302 0.000 0.768 153 S HN 0.175 nan 8.310 nan 0.000 0.520 154 S N 1.181 116.999 115.700 0.197 0.000 2.324 154 S HA 0.266 4.736 4.470 0.000 0.000 0.210 154 S C 1.613 176.301 174.600 0.147 0.000 1.027 154 S CA 0.455 58.761 58.200 0.176 0.000 0.945 154 S CB -0.541 62.777 63.200 0.197 0.000 0.908 154 S HN 0.560 nan 8.310 nan 0.000 0.496 155 I N 1.272 121.925 120.570 0.139 0.000 2.614 155 I HA 0.026 4.196 4.170 0.000 0.000 0.258 155 I C 2.025 178.209 176.117 0.111 0.000 1.189 155 I CA 1.045 62.405 61.300 0.101 0.000 1.462 155 I CB -0.507 37.529 38.000 0.059 0.000 1.092 155 I HN 0.472 nan 8.210 nan 0.000 0.442 156 G N 0.979 109.816 108.800 0.063 0.000 2.418 156 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 156 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 156 G C 1.517 176.369 174.900 -0.080 0.000 1.158 156 G CA 0.789 45.860 45.100 -0.048 0.000 0.771 156 G HN 0.380 nan 8.290 nan 0.000 0.545 157 L N -0.185 121.045 121.223 0.011 0.000 2.093 157 L HA 0.147 4.487 4.340 0.000 0.000 0.208 157 L C 2.422 179.239 176.870 -0.088 0.000 1.085 157 L CA 1.462 56.244 54.840 -0.097 0.000 0.755 157 L CB -0.717 41.230 42.059 -0.187 0.000 0.904 157 L HN 0.231 nan 8.230 nan 0.000 0.435 158 F N 0.380 120.261 119.950 -0.115 0.000 2.126 158 F HA -0.093 4.434 4.527 0.000 0.000 0.299 158 F C 2.135 177.865 175.800 -0.117 0.000 1.096 158 F CA 1.760 59.694 58.000 -0.110 0.000 1.255 158 F CB -1.008 37.940 39.000 -0.087 0.000 0.997 158 F HN 0.114 nan 8.300 nan 0.000 0.479 159 G N -0.217 108.447 108.800 -0.227 0.000 2.421 159 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 159 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 159 G C 1.843 176.588 174.900 -0.259 0.000 1.171 159 G CA 0.964 45.906 45.100 -0.264 0.000 0.775 159 G HN 0.646 nan 8.290 nan 0.000 0.543 160 A N 0.394 123.011 122.820 -0.339 0.000 1.933 160 A HA 0.103 4.423 4.320 0.000 0.000 0.218 160 A C 2.425 179.828 177.584 -0.301 0.000 1.175 160 A CA 1.324 53.183 52.037 -0.297 0.000 0.628 160 A CB -0.328 18.461 19.000 -0.352 0.000 0.814 160 A HN 0.368 nan 8.150 nan 0.000 0.444 161 L N -1.230 119.781 121.223 -0.354 0.000 2.179 161 L HA -0.038 4.302 4.340 0.000 0.000 0.208 161 L C 2.993 179.604 176.870 -0.432 0.000 1.096 161 L CA 0.740 55.373 54.840 -0.346 0.000 0.779 161 L CB -0.575 41.319 42.059 -0.275 0.000 0.922 161 L HN 0.403 nan 8.230 nan 0.000 0.443 162 A N 0.503 122.986 122.820 -0.560 0.000 1.978 162 A HA -0.148 4.172 4.320 0.000 0.000 0.220 162 A C 2.111 179.482 177.584 -0.355 0.000 1.170 162 A CA 1.899 53.575 52.037 -0.602 0.000 0.636 162 A CB -0.704 17.762 19.000 -0.890 0.000 0.810 162 A HN 0.347 nan 8.150 nan 0.000 0.448 163 V N -3.473 116.294 119.914 -0.246 0.000 3.649 163 V HA 0.114 4.234 4.120 0.000 0.000 0.275 163 V C 1.589 177.604 176.094 -0.132 0.000 1.281 163 V CA 1.111 63.310 62.300 -0.169 0.000 1.143 163 V CB -0.492 31.255 31.823 -0.126 0.000 0.892 163 V HN 0.418 nan 8.190 nan 0.000 0.441 164 K N 1.197 121.516 120.400 -0.135 0.000 2.057 164 K HA -0.022 4.298 4.320 0.000 0.000 0.207 164 K C -0.082 176.502 176.600 -0.026 0.000 1.049 164 K CA 1.910 58.152 56.287 -0.075 0.000 0.931 164 K CB -1.285 31.183 32.500 -0.052 0.000 0.714 164 K HN 0.465 nan 8.250 nan 0.000 0.440 165 P HA -0.180 nan 4.420 nan 0.000 0.216 165 P C 1.413 178.705 177.300 -0.014 0.000 1.150 165 P CA 1.555 64.671 63.100 0.027 0.000 0.837 165 P CB -0.001 31.736 31.700 0.062 0.000 0.786 166 S N -1.376 114.297 115.700 -0.045 0.000 2.419 166 S HA -0.036 4.434 4.470 0.000 0.000 0.233 166 S C 1.935 176.503 174.600 -0.053 0.000 1.016 166 S CA 1.428 59.595 58.200 -0.056 0.000 0.974 166 S CB -1.535 61.614 63.200 -0.086 0.000 0.786 166 S HN 0.314 nan 8.310 nan 0.000 0.492 167 G N 0.522 109.291 108.800 -0.053 0.000 2.199 167 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 167 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 167 G C 0.016 174.881 174.900 -0.060 0.000 0.982 167 G CA 0.388 45.459 45.100 -0.049 0.000 0.632 167 G HN 0.588 nan 8.290 nan 0.000 0.529 168 L N 1.854 123.031 121.223 -0.076 0.000 2.399 168 L HA 0.578 4.918 4.340 0.000 0.000 0.266 168 L C 1.511 178.328 176.870 -0.089 0.000 1.114 168 L CA -0.209 54.578 54.840 -0.088 0.000 0.804 168 L CB 1.299 43.288 42.059 -0.116 0.000 1.146 168 L HN 0.411 nan 8.230 nan 0.000 0.451 169 S N 0.438 116.089 115.700 -0.081 0.000 2.600 169 S HA 0.057 4.527 4.470 0.000 0.000 0.265 169 S C 0.833 175.394 174.600 -0.066 0.000 1.325 169 S CA -0.402 57.764 58.200 -0.056 0.000 1.002 169 S CB 0.479 63.651 63.200 -0.046 0.000 0.921 169 S HN 0.543 nan 8.310 nan 0.000 0.554 170 F N 1.083 120.938 119.950 -0.159 0.000 2.126 170 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 170 F C 2.511 178.192 175.800 -0.197 0.000 1.096 170 F CA 2.239 60.128 58.000 -0.184 0.000 1.255 170 F CB -0.392 38.498 39.000 -0.184 0.000 0.997 170 F HN 0.937 nan 8.300 nan 0.000 0.479 171 E N -0.574 119.567 120.200 -0.099 0.000 2.077 171 E HA -0.252 4.098 4.350 0.000 0.000 0.193 171 E C 2.249 178.687 176.600 -0.270 0.000 0.989 171 E CA 1.093 57.384 56.400 -0.183 0.000 0.800 171 E CB -0.198 29.476 29.700 -0.043 0.000 0.746 171 E HN 0.405 nan 8.360 nan 0.000 0.452 172 Q N -0.005 119.675 119.800 -0.200 0.000 2.084 172 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 172 Q C 2.063 177.908 176.000 -0.258 0.000 0.978 172 Q CA 1.506 57.198 55.803 -0.185 0.000 0.844 172 Q CB -0.246 28.415 28.738 -0.128 0.000 0.898 172 Q HN 0.374 nan 8.270 nan 0.000 0.426 173 A N 0.275 122.905 122.820 -0.317 0.000 1.898 173 A HA -0.185 4.135 4.320 0.000 0.000 0.216 173 A C 2.071 179.368 177.584 -0.479 0.000 1.181 173 A CA 1.670 53.498 52.037 -0.348 0.000 0.620 173 A CB -0.441 18.349 19.000 -0.350 0.000 0.819 173 A HN 0.367 nan 8.150 nan 0.000 0.442 174 M N -0.521 118.654 119.600 -0.708 0.000 2.086 174 M HA -0.153 4.327 4.480 0.000 0.000 0.261 174 M C 2.124 177.842 176.300 -0.969 0.000 1.067 174 M CA 1.743 56.480 55.300 -0.937 0.000 1.116 174 M CB -0.554 31.328 32.600 -1.195 0.000 1.348 174 M HN 0.398 nan 8.290 nan 0.000 0.407 175 Q N -0.525 118.835 119.800 -0.733 0.000 2.030 175 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 175 Q C 2.140 177.995 176.000 -0.242 0.000 0.986 175 Q CA 2.615 58.173 55.803 -0.408 0.000 0.843 175 Q CB -1.117 27.517 28.738 -0.173 0.000 0.904 175 Q HN 0.793 nan 8.270 nan 0.000 0.420 176 T N -1.960 112.461 114.554 -0.221 0.000 2.942 176 T HA -0.007 4.343 4.350 0.000 0.000 0.265 176 T C 1.711 176.334 174.700 -0.129 0.000 1.062 176 T CA 0.696 62.711 62.100 -0.142 0.000 1.139 176 T CB -0.011 68.784 68.868 -0.122 0.000 0.883 176 T HN 0.212 nan 8.240 nan 0.000 0.468 177 R N -0.017 120.378 120.500 -0.176 0.000 2.282 177 R HA 0.388 4.728 4.340 0.000 0.000 0.195 177 R C 1.588 177.840 176.300 -0.081 0.000 0.909 177 R CA 0.248 56.274 56.100 -0.123 0.000 1.039 177 R CB 0.373 30.588 30.300 -0.141 0.000 1.015 177 R HN 0.306 nan 8.270 nan 0.000 0.513 178 V N -0.866 118.969 119.914 -0.132 0.000 3.054 178 V HA 0.033 4.154 4.120 0.000 0.000 0.227 178 V C 1.401 177.578 176.094 0.138 0.000 1.252 178 V CA 0.450 62.753 62.300 0.005 0.000 1.279 178 V CB -0.250 31.554 31.823 -0.032 0.000 1.118 178 V HN -0.027 nan 8.190 nan 0.000 0.504 179 F N 1.528 121.392 119.950 -0.143 0.000 2.051 179 F HA -0.130 4.397 4.527 0.000 0.000 0.296 179 F C 2.628 178.341 175.800 -0.146 0.000 1.122 179 F CA 1.498 59.377 58.000 -0.201 0.000 1.201 179 F CB -1.292 37.503 39.000 -0.342 0.000 0.978 179 F HN 0.181 nan 8.300 nan 0.000 0.472 180 Q N -0.161 119.680 119.800 0.068 0.000 2.061 180 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 180 Q C -0.314 175.695 176.000 0.014 0.000 0.984 180 Q CA 2.032 57.837 55.803 0.004 0.000 0.846 180 Q CB -1.518 27.206 28.738 -0.023 0.000 0.902 180 Q HN 0.276 nan 8.270 nan 0.000 0.421 181 P HA -0.140 nan 4.420 nan 0.000 0.218 181 P C 0.631 177.963 177.300 0.054 0.000 1.149 181 P CA 1.168 64.287 63.100 0.032 0.000 0.817 181 P CB 0.071 31.791 31.700 0.034 0.000 0.785 182 L N -1.323 119.954 121.223 0.091 0.000 2.592 182 L HA 0.140 4.480 4.340 0.000 0.000 0.227 182 L C 0.226 177.139 176.870 0.072 0.000 1.127 182 L CA 0.016 54.926 54.840 0.116 0.000 0.884 182 L CB -0.440 41.758 42.059 0.231 0.000 1.065 182 L HN -0.065 nan 8.230 nan 0.000 0.457 183 K N 0.241 120.658 120.400 0.030 0.000 3.117 183 K HA -0.169 4.152 4.320 0.000 0.000 0.269 183 K C -0.256 176.318 176.600 -0.044 0.000 1.098 183 K CA 0.721 57.003 56.287 -0.008 0.000 0.785 183 K CB -2.442 30.062 32.500 0.007 0.000 1.242 183 K HN 0.364 nan 8.250 nan 0.000 0.491 184 L N 1.483 122.650 121.223 -0.092 0.000 2.389 184 L HA 0.165 4.505 4.340 0.000 0.000 0.265 184 L C 1.105 177.719 176.870 -0.427 0.000 1.167 184 L CA -0.414 54.282 54.840 -0.240 0.000 1.045 184 L CB 0.080 41.933 42.059 -0.343 0.000 1.351 184 L HN 0.054 nan 8.230 nan 0.000 0.419 185 N N 0.070 118.568 118.700 -0.337 0.000 2.461 185 N HA -0.028 4.712 4.740 0.000 0.000 0.188 185 N C 0.337 175.291 175.510 -0.926 0.000 1.134 185 N CA 0.587 53.323 53.050 -0.523 0.000 0.878 185 N CB 0.209 38.503 38.487 -0.322 0.000 0.972 185 N HN 0.569 nan 8.380 nan 0.000 0.456 186 H N -1.252 117.498 119.070 -0.534 0.000 2.587 186 H HA 0.325 4.882 4.556 0.000 0.000 0.245 186 H C -0.644 174.183 175.328 -0.834 0.000 1.238 186 H CA -0.169 55.599 56.048 -0.466 0.000 0.963 186 H CB 0.436 30.139 29.762 -0.097 0.000 1.904 186 H HN -0.185 nan 8.280 nan 0.000 0.584 187 T N 0.527 114.223 114.554 -1.431 0.000 2.841 187 T HA 0.373 4.723 4.350 0.000 0.000 0.285 187 T C -1.071 172.616 174.700 -1.688 0.000 0.991 187 T CA -0.652 60.609 62.100 -1.399 0.000 0.966 187 T CB 1.056 68.997 68.868 -1.545 0.000 0.962 187 T HN 0.278 nan 8.240 nan 0.000 0.438 188 W N 1.763 122.761 121.300 -0.504 0.000 3.033 188 W HA 0.597 5.257 4.660 -0.000 0.000 0.336 188 W C 0.562 176.982 176.519 -0.165 0.000 1.173 188 W CA -0.878 56.318 57.345 -0.248 0.000 1.185 188 W CB 0.982 30.288 29.460 -0.257 0.000 1.425 188 W HN 0.460 nan 8.180 nan 0.000 0.536 189 I N 1.340 122.027 120.570 0.195 0.000 2.731 189 I HA -0.004 4.166 4.170 0.000 0.000 0.260 189 I C 0.195 176.329 176.117 0.030 0.000 1.138 189 I CA 0.786 62.136 61.300 0.082 0.000 1.461 189 I CB 0.018 38.069 38.000 0.085 0.000 1.128 189 I HN 0.313 nan 8.210 nan 0.000 0.438 190 N N 0.988 119.719 118.700 0.051 0.000 2.399 190 N HA 0.251 4.991 4.740 0.000 0.000 0.280 190 N C -0.897 174.519 175.510 -0.156 0.000 1.008 190 N CA -0.258 52.759 53.050 -0.055 0.000 0.894 190 N CB 2.915 41.373 38.487 -0.049 0.000 1.273 190 N HN -0.237 nan 8.380 nan 0.000 0.486 191 V N 4.218 123.946 119.914 -0.311 0.000 2.446 191 V HA 0.134 4.254 4.120 0.000 0.000 0.276 191 V C -1.762 174.008 176.094 -0.539 0.000 1.030 191 V CA -0.928 61.031 62.300 -0.568 0.000 1.033 191 V CB 0.203 31.614 31.823 -0.687 0.000 0.993 191 V HN 0.486 nan 8.190 nan 0.000 0.477 192 P HA 0.223 nan 4.420 nan 0.000 0.272 192 P C -2.132 174.930 177.300 -0.398 0.000 1.223 192 P CA -1.530 61.232 63.100 -0.564 0.000 0.784 192 P CB 0.132 31.371 31.700 -0.769 0.000 0.923 193 P HA -0.175 nan 4.420 nan 0.000 0.219 193 P C 1.143 178.348 177.300 -0.158 0.000 1.146 193 P CA 1.560 64.561 63.100 -0.164 0.000 0.808 193 P CB -0.299 31.334 31.700 -0.112 0.000 0.779 194 A N 0.048 122.751 122.820 -0.196 0.000 2.019 194 A HA -0.160 4.160 4.320 0.000 0.000 0.219 194 A C 1.773 179.273 177.584 -0.140 0.000 1.164 194 A CA 1.398 53.346 52.037 -0.148 0.000 0.644 194 A CB -0.632 18.279 19.000 -0.148 0.000 0.805 194 A HN 0.124 nan 8.150 nan 0.000 0.449 195 E N -0.493 119.566 120.200 -0.236 0.000 2.481 195 E HA 0.041 4.391 4.350 0.000 0.000 0.198 195 E C 1.073 177.598 176.600 -0.125 0.000 1.027 195 E CA 0.057 56.351 56.400 -0.176 0.000 0.900 195 E CB -0.046 29.468 29.700 -0.311 0.000 0.993 195 E HN 0.739 nan 8.360 nan 0.000 0.482 196 E N 1.369 121.500 120.200 -0.114 0.000 2.160 196 E HA -0.204 4.146 4.350 0.000 0.000 0.195 196 E C 1.429 178.039 176.600 0.017 0.000 0.991 196 E CA 1.307 57.687 56.400 -0.033 0.000 0.810 196 E CB 0.056 29.738 29.700 -0.030 0.000 0.742 196 E HN 0.087 nan 8.360 nan 0.000 0.466 197 K N 0.398 120.805 120.400 0.011 0.000 2.442 197 K HA -0.047 4.273 4.320 0.000 0.000 0.198 197 K C 1.085 177.711 176.600 0.043 0.000 1.042 197 K CA 0.907 57.215 56.287 0.035 0.000 0.958 197 K CB 0.009 32.528 32.500 0.031 0.000 0.766 197 K HN -0.011 nan 8.250 nan 0.000 0.474 198 N N -0.289 118.434 118.700 0.038 0.000 2.236 198 N HA -0.037 4.703 4.740 0.000 0.000 0.196 198 N C -0.815 174.736 175.510 0.069 0.000 1.114 198 N CA -0.022 53.054 53.050 0.042 0.000 0.859 198 N CB 0.147 38.656 38.487 0.036 0.000 0.982 198 N HN 0.160 nan 8.380 nan 0.000 0.493 199 Y N 2.874 123.104 120.300 -0.117 0.000 2.539 199 Y HA 0.398 4.948 4.550 0.000 0.000 0.352 199 Y C 0.252 176.068 175.900 -0.140 0.000 1.004 199 Y CA -1.729 56.267 58.100 -0.174 0.000 1.278 199 Y CB -0.568 37.718 38.460 -0.290 0.000 1.136 199 Y HN -0.043 nan 8.280 nan 0.000 0.528 200 A N 6.006 128.878 122.820 0.086 0.000 2.466 200 A HA 0.139 4.459 4.320 0.000 0.000 0.238 200 A C -0.530 177.071 177.584 0.029 0.000 1.074 200 A CA -0.295 51.759 52.037 0.028 0.000 0.774 200 A CB 0.173 19.122 19.000 -0.084 0.000 1.015 200 A HN 0.887 nan 8.150 nan 0.000 0.498 201 W N 0.275 121.574 121.300 -0.002 0.000 2.313 201 W HA 0.494 5.154 4.660 0.000 0.000 0.328 201 W C 0.861 177.067 176.519 -0.521 0.000 1.197 201 W CA 0.432 57.553 57.345 -0.375 0.000 1.235 201 W CB 1.283 30.396 29.460 -0.579 0.000 1.158 201 W HN 0.927 nan 8.180 nan 0.000 0.578 202 G N 1.152 109.739 108.800 -0.354 0.000 2.451 202 G HA2 0.505 4.465 3.960 0.000 0.000 0.303 202 G HA3 0.505 4.465 3.960 0.000 0.000 0.303 202 G C -2.191 172.300 174.900 -0.682 0.000 1.166 202 G CA -0.437 44.205 45.100 -0.764 0.000 0.884 202 G HN 0.408 nan 8.290 nan 0.000 0.514 203 Y N -0.370 119.835 120.300 -0.158 0.000 2.338 203 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 203 Y C 0.391 176.277 175.900 -0.023 0.000 0.968 203 Y CA -0.806 57.257 58.100 -0.062 0.000 1.123 203 Y CB 2.364 40.795 38.460 -0.048 0.000 1.165 203 Y HN 0.536 nan 8.280 nan 0.000 0.452 204 R N 2.958 123.511 120.500 0.088 0.000 2.473 204 R HA 0.308 4.648 4.340 0.000 0.000 0.303 204 R C -0.776 175.562 176.300 0.063 0.000 1.002 204 R CA -0.345 55.797 56.100 0.071 0.000 0.884 204 R CB 0.659 30.988 30.300 0.047 0.000 1.173 204 R HN 0.685 nan 8.270 nan 0.000 0.464 205 E N 2.961 123.199 120.200 0.063 0.000 2.297 205 E HA -0.232 4.118 4.350 0.000 0.000 0.228 205 E C 0.612 177.238 176.600 0.044 0.000 1.213 205 E CA 1.458 57.884 56.400 0.043 0.000 0.712 205 E CB -1.461 28.255 29.700 0.028 0.000 1.202 205 E HN 1.180 nan 8.360 nan 0.000 0.376 206 G N -1.896 106.948 108.800 0.074 0.000 2.257 206 G HA2 -0.397 3.563 3.960 0.000 0.000 0.267 206 G HA3 -0.397 3.563 3.960 0.000 0.000 0.267 206 G C 0.488 175.459 174.900 0.118 0.000 0.984 206 G CA 1.535 46.682 45.100 0.079 0.000 0.626 206 G HN 0.950 nan 8.290 nan 0.000 0.540 207 K N -0.011 120.431 120.400 0.070 0.000 2.172 207 K HA 0.923 5.243 4.320 0.000 0.000 0.276 207 K C 0.321 176.844 176.600 -0.127 0.000 1.013 207 K CA 0.440 56.715 56.287 -0.021 0.000 0.913 207 K CB 1.257 33.725 32.500 -0.052 0.000 1.055 207 K HN 1.896 nan 8.250 nan 0.000 0.461 208 A N 1.442 124.063 122.820 -0.332 0.000 2.404 208 A HA 0.569 4.889 4.320 0.000 0.000 0.273 208 A C 0.264 177.582 177.584 -0.442 0.000 1.144 208 A CA 0.155 51.761 52.037 -0.719 0.000 0.806 208 A CB -0.615 17.731 19.000 -1.090 0.000 1.080 208 A HN 1.832 nan 8.150 nan 0.000 0.509 209 V N 0.992 120.797 119.914 -0.182 0.000 3.049 209 V HA 0.709 4.829 4.120 0.000 0.000 0.309 209 V C -0.767 175.431 176.094 0.172 0.000 1.148 209 V CA -0.825 61.511 62.300 0.059 0.000 0.990 209 V CB 1.296 33.143 31.823 0.040 0.000 1.039 209 V HN 0.947 nan 8.190 nan 0.000 0.430 210 H N 0.613 119.845 119.070 0.271 0.000 2.679 210 H HA 0.678 5.234 4.556 0.000 0.000 0.367 210 H C -0.451 174.979 175.328 0.170 0.000 1.162 210 H CA -0.959 55.175 56.048 0.143 0.000 1.181 210 H CB 2.252 31.955 29.762 -0.098 0.000 1.693 210 H HN 0.812 nan 8.280 nan 0.000 0.538 211 V N 2.457 122.566 119.914 0.324 0.000 2.694 211 V HA -0.043 4.077 4.120 0.000 0.000 0.306 211 V C -0.104 176.111 176.094 0.202 0.000 1.054 211 V CA 0.536 62.976 62.300 0.233 0.000 1.161 211 V CB 0.640 32.601 31.823 0.230 0.000 0.916 211 V HN 0.760 nan 8.190 nan 0.000 0.490 212 S N 7.192 122.991 115.700 0.165 0.000 2.617 212 S HA 0.491 4.961 4.470 0.000 0.000 0.269 212 S C -2.288 172.406 174.600 0.156 0.000 1.292 212 S CA -0.660 57.624 58.200 0.140 0.000 1.010 212 S CB 1.148 64.410 63.200 0.103 0.000 0.944 212 S HN 0.828 nan 8.310 nan 0.000 0.536 213 P HA 0.508 nan 4.420 nan 0.000 0.275 213 P C -0.289 177.067 177.300 0.093 0.000 1.228 213 P CA -0.189 62.965 63.100 0.089 0.000 0.786 213 P CB 0.616 32.347 31.700 0.051 0.000 0.927 214 G N 0.117 108.965 108.800 0.080 0.000 2.646 214 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 214 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 214 G C -1.451 173.449 174.900 0.000 0.000 1.445 214 G CA -0.589 44.555 45.100 0.074 0.000 0.814 214 G HN 0.527 nan 8.290 nan 0.000 0.495 215 A N 0.112 122.921 122.820 -0.018 0.000 2.511 215 A HA 0.546 4.866 4.320 0.000 0.000 0.242 215 A C 1.371 178.903 177.584 -0.086 0.000 1.069 215 A CA 0.467 52.474 52.037 -0.052 0.000 0.763 215 A CB -0.387 18.583 19.000 -0.051 0.000 1.001 215 A HN 1.744 nan 8.150 nan 0.000 0.498 216 L N 0.460 121.600 121.223 -0.139 0.000 4.001 216 L HA -0.323 4.017 4.340 0.000 0.000 0.413 216 L C 1.178 177.811 176.870 -0.396 0.000 1.185 216 L CA 0.651 55.355 54.840 -0.227 0.000 0.963 216 L CB -1.727 40.257 42.059 -0.125 0.000 1.976 216 L HN 1.011 nan 8.230 nan 0.000 0.939 217 D N 0.106 120.228 120.400 -0.463 0.000 2.097 217 D HA -0.143 4.497 4.640 0.000 0.000 0.195 217 D C 1.979 177.829 176.300 -0.749 0.000 0.989 217 D CA 1.413 54.831 54.000 -0.970 0.000 0.827 217 D CB -0.144 40.331 40.800 -0.542 0.000 0.966 217 D HN 0.430 nan 8.370 nan 0.000 0.456 218 A N 0.902 123.473 122.820 -0.416 0.000 1.892 218 A HA -0.259 4.061 4.320 0.000 0.000 0.218 218 A C 2.137 179.508 177.584 -0.355 0.000 1.188 218 A CA 2.178 54.060 52.037 -0.259 0.000 0.631 218 A CB -0.779 18.149 19.000 -0.120 0.000 0.822 218 A HN 0.244 nan 8.150 nan 0.000 0.447 219 E N -0.555 119.234 120.200 -0.686 0.000 2.152 219 E HA 0.143 4.493 4.350 0.000 0.000 0.192 219 E C 1.936 178.339 176.600 -0.327 0.000 0.983 219 E CA 1.192 57.093 56.400 -0.832 0.000 0.818 219 E CB -0.215 28.930 29.700 -0.925 0.000 0.758 219 E HN 0.605 nan 8.360 nan 0.000 0.467 220 A N -0.420 122.219 122.820 -0.301 0.000 2.108 220 A HA 0.111 4.431 4.320 0.000 0.000 0.206 220 A C 0.651 178.295 177.584 0.099 0.000 1.212 220 A CA 0.452 52.447 52.037 -0.071 0.000 0.843 220 A CB 0.039 19.051 19.000 0.019 0.000 0.902 220 A HN 0.397 nan 8.150 nan 0.000 0.477 221 Y N -4.314 116.000 120.300 0.024 0.000 3.070 221 Y HA 0.467 5.017 4.550 0.000 0.000 0.254 221 Y C 0.764 176.688 175.900 0.040 0.000 1.070 221 Y CA -0.528 57.605 58.100 0.055 0.000 1.229 221 Y CB -0.433 38.063 38.460 0.061 0.000 1.264 221 Y HN -0.018 nan 8.280 nan 0.000 0.639 222 G N 0.708 109.478 108.800 -0.050 0.000 3.233 222 G HA2 0.364 4.324 3.960 0.000 0.000 0.234 222 G HA3 0.364 4.324 3.960 0.000 0.000 0.234 222 G C -0.198 174.702 174.900 -0.000 0.000 1.137 222 G CA 0.043 45.130 45.100 -0.021 0.000 0.763 222 G HN 0.125 nan 8.290 nan 0.000 0.549 223 V N 0.479 120.396 119.914 0.004 0.000 2.649 223 V HA 0.397 4.517 4.120 0.000 0.000 0.292 223 V C -0.185 175.843 176.094 -0.111 0.000 1.055 223 V CA -0.300 61.944 62.300 -0.092 0.000 1.023 223 V CB 1.396 33.094 31.823 -0.207 0.000 0.992 223 V HN 0.145 nan 8.190 nan 0.000 0.480 224 K N 2.344 122.638 120.400 -0.178 0.000 2.324 224 K HA 0.774 5.094 4.320 0.000 0.000 0.253 224 K C -0.574 175.913 176.600 -0.189 0.000 0.932 224 K CA -0.143 56.036 56.287 -0.179 0.000 0.799 224 K CB 2.051 34.359 32.500 -0.320 0.000 1.154 224 K HN 0.724 nan 8.250 nan 0.000 0.425 225 S N 0.255 115.907 115.700 -0.079 0.000 2.656 225 S HA 0.624 5.094 4.470 0.000 0.000 0.273 225 S C -1.218 173.443 174.600 0.101 0.000 1.168 225 S CA -0.693 57.452 58.200 -0.091 0.000 0.817 225 S CB 1.042 64.146 63.200 -0.160 0.000 1.146 225 S HN 0.667 nan 8.310 nan 0.000 0.475 226 T N 0.028 114.625 114.554 0.072 0.000 2.936 226 T HA 0.540 4.890 4.350 0.000 0.000 0.282 226 T C 1.191 175.979 174.700 0.147 0.000 1.003 226 T CA -0.553 61.634 62.100 0.146 0.000 1.005 226 T CB 0.890 69.778 68.868 0.035 0.000 1.097 226 T HN 0.433 nan 8.240 nan 0.000 0.532 227 I N 0.667 121.334 120.570 0.162 0.000 2.394 227 I HA -0.024 4.146 4.170 0.000 0.000 0.251 227 I C 2.305 178.512 176.117 0.150 0.000 1.136 227 I CA 1.447 62.849 61.300 0.169 0.000 1.425 227 I CB -0.541 37.577 38.000 0.196 0.000 1.079 227 I HN 0.826 nan 8.210 nan 0.000 0.425 228 E N -0.065 120.098 120.200 -0.061 0.000 2.046 228 E HA -0.205 4.145 4.350 0.000 0.000 0.190 228 E C 1.675 178.331 176.600 0.093 0.000 0.982 228 E CA 1.356 57.713 56.400 -0.072 0.000 0.800 228 E CB -0.138 29.395 29.700 -0.278 0.000 0.756 228 E HN 0.453 nan 8.360 nan 0.000 0.449 229 D N 0.127 120.554 120.400 0.045 0.000 2.144 229 D HA -0.119 4.521 4.640 0.000 0.000 0.199 229 D C 1.809 178.206 176.300 0.161 0.000 0.984 229 D CA 0.917 54.949 54.000 0.053 0.000 0.834 229 D CB 0.019 40.776 40.800 -0.072 0.000 0.955 229 D HN 0.074 nan 8.370 nan 0.000 0.465 230 M N 0.218 119.935 119.600 0.195 0.000 2.175 230 M HA 0.025 4.505 4.480 0.000 0.000 0.264 230 M C 2.229 178.711 176.300 0.303 0.000 1.063 230 M CA 0.637 56.120 55.300 0.305 0.000 1.119 230 M CB -1.065 31.699 32.600 0.273 0.000 1.377 230 M HN -0.025 nan 8.290 nan 0.000 0.415 231 A N -0.033 122.944 122.820 0.263 0.000 1.902 231 A HA -0.195 4.125 4.320 0.000 0.000 0.217 231 A C 2.386 180.052 177.584 0.136 0.000 1.181 231 A CA 1.892 54.050 52.037 0.201 0.000 0.623 231 A CB -0.710 18.461 19.000 0.286 0.000 0.818 231 A HN 0.470 nan 8.150 nan 0.000 0.443 232 R N -1.409 119.194 120.500 0.172 0.000 2.092 232 R HA -0.154 4.186 4.340 0.000 0.000 0.231 232 R C 2.124 178.536 176.300 0.187 0.000 1.119 232 R CA 1.385 57.565 56.100 0.134 0.000 0.970 232 R CB -0.364 30.015 30.300 0.132 0.000 0.864 232 R HN 0.839 nan 8.270 nan 0.000 0.440 233 W N 0.422 121.744 121.300 0.036 0.000 2.358 233 W HA -0.197 4.463 4.660 -0.000 0.000 0.303 233 W C 1.367 177.837 176.519 -0.083 0.000 1.208 233 W CA 1.135 58.499 57.345 0.031 0.000 1.274 233 W CB -0.006 29.519 29.460 0.109 0.000 1.138 233 W HN -0.040 nan 8.180 nan 0.000 0.515 234 V N 1.411 121.274 119.914 -0.084 0.000 2.295 234 V HA -0.348 3.772 4.120 0.000 0.000 0.246 234 V C 2.376 178.145 176.094 -0.541 0.000 1.049 234 V CA 2.295 64.324 62.300 -0.452 0.000 1.024 234 V CB -1.172 30.509 31.823 -0.237 0.000 0.648 234 V HN 0.239 nan 8.190 nan 0.000 0.447 235 Q N -0.031 119.602 119.800 -0.278 0.000 2.112 235 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 235 Q C 2.482 178.306 176.000 -0.293 0.000 0.987 235 Q CA 2.103 57.754 55.803 -0.254 0.000 0.858 235 Q CB -0.309 28.351 28.738 -0.130 0.000 0.905 235 Q HN 0.627 nan 8.270 nan 0.000 0.420 236 S N 0.788 116.336 115.700 -0.254 0.000 2.368 236 S HA -0.095 4.375 4.470 0.000 0.000 0.225 236 S C 1.544 175.907 174.600 -0.396 0.000 1.030 236 S CA 0.980 59.041 58.200 -0.232 0.000 0.999 236 S CB -0.192 62.953 63.200 -0.092 0.000 0.844 236 S HN 0.379 nan 8.310 nan 0.000 0.459 237 N N 1.158 119.453 118.700 -0.674 0.000 2.354 237 N HA 0.109 4.849 4.740 0.000 0.000 0.179 237 N C 1.627 176.649 175.510 -0.813 0.000 1.021 237 N CA 0.566 53.116 53.050 -0.834 0.000 0.887 237 N CB -0.186 37.555 38.487 -1.243 0.000 0.974 237 N HN 0.330 nan 8.380 nan 0.000 0.437 238 L N 0.585 121.303 121.223 -0.842 0.000 2.093 238 L HA -0.049 4.291 4.340 0.000 0.000 0.208 238 L C 0.525 177.209 176.870 -0.310 0.000 1.085 238 L CA 1.191 55.697 54.840 -0.557 0.000 0.755 238 L CB 0.090 41.870 42.059 -0.466 0.000 0.904 238 L HN -0.058 nan 8.230 nan 0.000 0.435 239 K N -0.550 119.684 120.400 -0.277 0.000 2.842 239 K HA 0.192 4.512 4.320 0.000 0.000 0.176 239 K C -1.898 174.610 176.600 -0.153 0.000 1.080 239 K CA -1.177 55.002 56.287 -0.181 0.000 0.954 239 K CB 1.363 33.775 32.500 -0.148 0.000 1.203 239 K HN -0.104 nan 8.250 nan 0.000 0.611 240 P HA -0.172 nan 4.420 nan 0.000 0.217 240 P C 1.170 178.428 177.300 -0.070 0.000 1.150 240 P CA 0.973 64.008 63.100 -0.109 0.000 0.832 240 P CB 0.245 31.886 31.700 -0.099 0.000 0.787 241 L N -0.379 120.804 121.223 -0.068 0.000 2.551 241 L HA -0.121 4.219 4.340 0.000 0.000 0.230 241 L C 1.232 178.075 176.870 -0.046 0.000 1.163 241 L CA 1.434 56.245 54.840 -0.050 0.000 0.826 241 L CB -1.046 40.984 42.059 -0.049 0.000 0.943 241 L HN -0.026 nan 8.230 nan 0.000 0.452 242 D N -0.317 120.050 120.400 -0.056 0.000 2.339 242 D HA 0.183 4.823 4.640 0.000 0.000 0.217 242 D C 0.700 176.978 176.300 -0.035 0.000 1.050 242 D CA 0.291 54.262 54.000 -0.048 0.000 0.856 242 D CB 0.301 41.065 40.800 -0.060 0.000 0.922 242 D HN 0.196 nan 8.370 nan 0.000 0.518 243 I N 1.378 121.930 120.570 -0.031 0.000 2.395 243 I HA 0.049 4.220 4.170 0.000 0.000 0.289 243 I C 1.325 177.438 176.117 -0.008 0.000 1.023 243 I CA -0.490 60.802 61.300 -0.013 0.000 1.350 243 I CB 1.172 39.170 38.000 -0.004 0.000 1.409 243 I HN -0.169 nan 8.210 nan 0.000 0.507 244 N N 3.917 122.616 118.700 -0.003 0.000 2.106 244 N HA -0.156 4.584 4.740 0.000 0.000 0.188 244 N C 0.606 176.116 175.510 -0.000 0.000 1.029 244 N CA 0.935 53.983 53.050 -0.003 0.000 0.848 244 N CB -0.139 38.346 38.487 -0.002 0.000 1.007 244 N HN 0.584 nan 8.380 nan 0.000 0.423 245 E N 1.360 121.563 120.200 0.006 0.000 2.383 245 E HA 0.064 4.414 4.350 0.000 0.000 0.257 245 E C 1.122 177.727 176.600 0.008 0.000 1.079 245 E CA 0.038 56.442 56.400 0.007 0.000 0.934 245 E CB 0.511 30.219 29.700 0.014 0.000 0.978 245 E HN 0.276 nan 8.360 nan 0.000 0.462 246 K N 2.701 123.103 120.400 0.004 0.000 2.032 246 K HA -0.193 4.127 4.320 0.000 0.000 0.209 246 K C 2.046 178.653 176.600 0.011 0.000 1.048 246 K CA 2.267 58.556 56.287 0.005 0.000 0.927 246 K CB -1.525 30.976 32.500 0.002 0.000 0.712 246 K HN 0.752 nan 8.250 nan 0.000 0.441 247 T N -0.825 113.736 114.554 0.011 0.000 2.867 247 T HA -0.066 4.284 4.350 0.000 0.000 0.268 247 T C 1.991 176.708 174.700 0.029 0.000 1.057 247 T CA 1.294 63.404 62.100 0.017 0.000 1.136 247 T CB -0.193 68.681 68.868 0.010 0.000 0.874 247 T HN 0.206 nan 8.240 nan 0.000 0.466 248 L N 1.445 122.686 121.223 0.031 0.000 2.056 248 L HA 0.055 4.395 4.340 0.000 0.000 0.207 248 L C 2.836 179.736 176.870 0.050 0.000 1.078 248 L CA 1.970 56.842 54.840 0.052 0.000 0.749 248 L CB -1.121 40.974 42.059 0.059 0.000 0.901 248 L HN 0.463 nan 8.230 nan 0.000 0.433 249 Q N -0.731 119.086 119.800 0.028 0.000 2.061 249 Q HA -0.327 4.013 4.340 0.000 0.000 0.204 249 Q C 2.272 178.281 176.000 0.015 0.000 0.984 249 Q CA 2.417 58.226 55.803 0.011 0.000 0.846 249 Q CB -0.306 28.432 28.738 -0.001 0.000 0.902 249 Q HN 0.734 nan 8.270 nan 0.000 0.421 250 Q N -0.596 119.217 119.800 0.023 0.000 2.119 250 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 250 Q C 1.975 178.008 176.000 0.055 0.000 0.972 250 Q CA 1.554 57.375 55.803 0.030 0.000 0.847 250 Q CB -0.442 28.313 28.738 0.028 0.000 0.903 250 Q HN 0.529 nan 8.270 nan 0.000 0.433 251 G N 1.015 109.856 108.800 0.069 0.000 2.442 251 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 251 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 251 G C 1.375 176.352 174.900 0.128 0.000 1.141 251 G CA 0.950 46.112 45.100 0.104 0.000 0.763 251 G HN 0.391 nan 8.290 nan 0.000 0.554 252 I N 0.060 120.687 120.570 0.095 0.000 2.202 252 I HA -0.197 3.973 4.170 0.000 0.000 0.242 252 I C 3.012 179.169 176.117 0.066 0.000 1.091 252 I CA 1.163 62.509 61.300 0.077 0.000 1.368 252 I CB -0.283 37.707 38.000 -0.016 0.000 1.058 252 I HN 0.224 nan 8.210 nan 0.000 0.410 253 Q N 0.444 120.265 119.800 0.036 0.000 2.170 253 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 253 Q C 2.356 178.395 176.000 0.065 0.000 0.976 253 Q CA 1.274 57.090 55.803 0.023 0.000 0.858 253 Q CB -0.072 28.666 28.738 0.000 0.000 0.907 253 Q HN 0.542 nan 8.270 nan 0.000 0.433 254 L N -0.156 121.131 121.223 0.107 0.000 2.093 254 L HA -0.127 4.213 4.340 0.000 0.000 0.208 254 L C 2.382 179.413 176.870 0.269 0.000 1.085 254 L CA 0.810 55.752 54.840 0.170 0.000 0.755 254 L CB -0.512 41.652 42.059 0.176 0.000 0.904 254 L HN 0.209 nan 8.230 nan 0.000 0.435 255 A N -0.778 122.198 122.820 0.261 0.000 2.067 255 A HA -0.167 4.153 4.320 0.000 0.000 0.219 255 A C 2.024 179.843 177.584 0.391 0.000 1.158 255 A CA 1.066 53.310 52.037 0.345 0.000 0.661 255 A CB -0.225 19.009 19.000 0.390 0.000 0.801 255 A HN 0.480 nan 8.150 nan 0.000 0.452 256 Q N -0.009 119.937 119.800 0.243 0.000 2.280 256 Q HA 0.189 4.529 4.340 0.000 0.000 0.201 256 Q C -0.148 175.885 176.000 0.055 0.000 0.890 256 Q CA -0.309 55.573 55.803 0.132 0.000 0.947 256 Q CB 0.402 29.134 28.738 -0.010 0.000 1.081 256 Q HN 0.488 nan 8.270 nan 0.000 0.502 257 S N 0.796 116.524 115.700 0.046 0.000 2.585 257 S HA 0.262 4.732 4.470 0.000 0.000 0.273 257 S C 0.035 174.468 174.600 -0.279 0.000 1.339 257 S CA -0.293 57.787 58.200 -0.199 0.000 1.028 257 S CB 0.635 63.623 63.200 -0.354 0.000 0.906 257 S HN 0.195 nan 8.310 nan 0.000 0.528 258 R N 1.542 121.836 120.500 -0.343 0.000 2.230 258 R HA 0.254 4.594 4.340 0.000 0.000 0.337 258 R C -0.326 175.795 176.300 -0.297 0.000 1.063 258 R CA -0.049 55.951 56.100 -0.168 0.000 0.935 258 R CB 0.187 30.377 30.300 -0.184 0.000 1.121 258 R HN 0.665 nan 8.270 nan 0.000 0.486 259 Y N 0.474 120.770 120.300 -0.007 0.000 2.436 259 Y HA 0.132 4.682 4.550 0.000 0.000 0.288 259 Y C 0.100 175.659 175.900 -0.570 0.000 1.112 259 Y CA 0.374 58.297 58.100 -0.295 0.000 1.220 259 Y CB 0.448 38.746 38.460 -0.268 0.000 1.073 259 Y HN 0.435 nan 8.280 nan 0.000 0.552 260 W N -0.572 120.899 121.300 0.284 0.000 3.083 260 W HA 0.555 5.215 4.660 -0.000 0.000 0.333 260 W C -0.949 175.680 176.519 0.183 0.000 1.217 260 W CA -1.028 56.441 57.345 0.207 0.000 1.170 260 W CB 1.103 30.673 29.460 0.183 0.000 1.437 260 W HN -0.475 nan 8.180 nan 0.000 0.557 261 Q N 1.203 121.204 119.800 0.335 0.000 2.356 261 Q HA 0.636 4.976 4.340 0.000 0.000 0.270 261 Q C -1.322 174.703 176.000 0.040 0.000 1.058 261 Q CA -0.492 55.345 55.803 0.058 0.000 0.802 261 Q CB 2.487 31.185 28.738 -0.067 0.000 1.303 261 Q HN 0.448 nan 8.270 nan 0.000 0.444 262 T N 2.562 117.088 114.554 -0.045 0.000 3.066 262 T HA 0.599 4.949 4.350 0.000 0.000 0.318 262 T C 0.285 174.936 174.700 -0.082 0.000 0.979 262 T CA 0.741 62.822 62.100 -0.033 0.000 1.025 262 T CB 0.480 69.350 68.868 0.003 0.000 1.002 262 T HN 1.059 nan 8.240 nan 0.000 0.453 263 G N 5.007 113.755 108.800 -0.086 0.000 2.556 263 G HA2 -0.250 3.711 3.960 0.000 0.000 0.283 263 G HA3 -0.250 3.711 3.960 0.000 0.000 0.283 263 G C 0.387 175.200 174.900 -0.145 0.000 1.177 263 G CA 0.533 45.579 45.100 -0.089 0.000 0.978 263 G HN 0.661 nan 8.290 nan 0.000 0.554 264 D N 1.115 121.441 120.400 -0.124 0.000 2.340 264 D HA 0.187 4.827 4.640 0.000 0.000 0.220 264 D C 1.438 177.626 176.300 -0.186 0.000 1.039 264 D CA 1.112 55.031 54.000 -0.136 0.000 0.866 264 D CB 0.055 40.816 40.800 -0.065 0.000 0.913 264 D HN 0.593 nan 8.370 nan 0.000 0.523 265 M N -0.422 119.072 119.600 -0.178 0.000 2.367 265 M HA 0.445 4.925 4.480 0.000 0.000 0.339 265 M C -1.404 174.758 176.300 -0.229 0.000 1.177 265 M CA -0.379 54.878 55.300 -0.071 0.000 1.068 265 M CB 1.178 33.823 32.600 0.075 0.000 1.602 265 M HN -0.272 nan 8.290 nan 0.000 0.457 266 Y N 0.977 121.388 120.300 0.185 0.000 2.409 266 Y HA 0.545 5.095 4.550 0.000 0.000 0.343 266 Y C -0.620 175.441 175.900 0.269 0.000 0.973 266 Y CA -0.562 57.658 58.100 0.201 0.000 1.064 266 Y CB 1.894 40.440 38.460 0.142 0.000 1.207 266 Y HN 0.704 nan 8.280 nan 0.000 0.452 267 Q N 1.950 122.035 119.800 0.475 0.000 2.303 267 Q HA 0.593 4.933 4.340 0.000 0.000 0.257 267 Q C -0.075 176.229 176.000 0.507 0.000 0.941 267 Q CA -0.234 55.854 55.803 0.475 0.000 0.931 267 Q CB 1.200 30.239 28.738 0.501 0.000 1.215 267 Q HN 0.889 nan 8.270 nan 0.000 0.437 268 G N 2.793 111.863 108.800 0.449 0.000 2.736 268 G HA2 0.495 4.455 3.960 0.000 0.000 0.229 268 G HA3 0.495 4.455 3.960 0.000 0.000 0.229 268 G C -0.947 174.128 174.900 0.291 0.000 1.380 268 G CA -0.856 44.534 45.100 0.483 0.000 1.040 268 G HN 0.598 nan 8.290 nan 0.000 0.568 269 L N 1.150 122.515 121.223 0.236 0.000 2.270 269 L HA 0.448 4.788 4.340 0.000 0.000 0.286 269 L C 1.390 178.316 176.870 0.095 0.000 1.059 269 L CA 0.477 55.328 54.840 0.017 0.000 0.839 269 L CB 0.524 42.579 42.059 -0.008 0.000 1.221 269 L HN 1.047 nan 8.230 nan 0.000 0.431 270 G N 2.313 111.141 108.800 0.047 0.000 4.039 270 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 270 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 270 G C 0.014 174.964 174.900 0.084 0.000 1.391 270 G CA -0.164 44.959 45.100 0.038 0.000 0.920 270 G HN 0.518 nan 8.290 nan 0.000 0.599 271 W N 2.176 123.602 121.300 0.209 0.000 2.137 271 W HA 0.583 5.243 4.660 0.000 0.000 0.344 271 W C 0.797 177.455 176.519 0.233 0.000 1.286 271 W CA -0.098 57.362 57.345 0.192 0.000 1.240 271 W CB 0.410 29.951 29.460 0.135 0.000 1.141 271 W HN 0.336 nan 8.180 nan 0.000 0.579 272 E N 1.374 121.911 120.200 0.561 0.000 2.266 272 E HA 0.535 4.885 4.350 0.000 0.000 0.268 272 E C -0.876 176.019 176.600 0.492 0.000 0.879 272 E CA -1.075 55.620 56.400 0.492 0.000 0.762 272 E CB 1.821 31.793 29.700 0.453 0.000 1.199 272 E HN 0.165 nan 8.360 nan 0.000 0.422 273 M N 1.875 121.720 119.600 0.407 0.000 2.619 273 M HA 0.540 5.020 4.480 0.000 0.000 0.297 273 M C -1.548 174.987 176.300 0.391 0.000 1.229 273 M CA -0.440 55.047 55.300 0.312 0.000 0.860 273 M CB 1.713 34.422 32.600 0.183 0.000 1.741 273 M HN 0.316 nan 8.290 nan 0.000 0.462 274 L N 0.226 121.646 121.223 0.328 0.000 2.424 274 L HA 0.520 4.860 4.340 0.000 0.000 0.258 274 L C -0.942 176.113 176.870 0.308 0.000 0.995 274 L CA -0.703 54.343 54.840 0.343 0.000 0.821 274 L CB 2.011 44.181 42.059 0.185 0.000 1.383 274 L HN 0.554 nan 8.230 nan 0.000 0.410 275 D N 0.968 121.546 120.400 0.296 0.000 2.414 275 D HA -0.011 4.629 4.640 0.000 0.000 0.242 275 D C -0.933 175.524 176.300 0.260 0.000 1.129 275 D CA 0.249 54.377 54.000 0.213 0.000 0.885 275 D CB 1.202 42.097 40.800 0.158 0.000 1.198 275 D HN 0.367 nan 8.370 nan 0.000 0.437 276 W N 4.275 125.628 121.300 0.088 0.000 2.520 276 W HA 0.284 4.944 4.660 0.000 0.000 0.323 276 W C -2.319 174.247 176.519 0.079 0.000 1.062 276 W CA -1.847 55.566 57.345 0.114 0.000 1.215 276 W CB 1.282 30.825 29.460 0.139 0.000 1.340 276 W HN 0.232 nan 8.180 nan 0.000 0.516 277 P HA 0.141 nan 4.420 nan 0.000 0.272 277 P C -0.513 176.476 177.300 -0.518 0.000 1.223 277 P CA 0.056 62.348 63.100 -1.348 0.000 0.784 277 P CB 1.657 32.701 31.700 -1.094 0.000 0.923 278 V N -2.635 117.025 119.914 -0.423 0.000 3.019 278 V HA 0.754 4.874 4.120 0.000 0.000 0.317 278 V C 0.104 176.029 176.094 -0.283 0.000 1.094 278 V CA -0.911 61.270 62.300 -0.199 0.000 1.000 278 V CB 0.781 32.531 31.823 -0.120 0.000 1.060 278 V HN 0.704 nan 8.190 nan 0.000 0.443 279 N N 1.873 120.405 118.700 -0.280 0.000 2.419 279 N HA 0.480 5.220 4.740 0.000 0.000 0.264 279 N C -1.364 173.849 175.510 -0.494 0.000 1.031 279 N CA -1.326 51.519 53.050 -0.341 0.000 0.951 279 N CB 0.601 38.943 38.487 -0.242 0.000 1.101 279 N HN 0.793 nan 8.380 nan 0.000 0.488 280 P HA -0.195 nan 4.420 nan 0.000 0.217 280 P C 0.238 177.217 177.300 -0.535 0.000 1.148 280 P CA 1.000 63.520 63.100 -0.967 0.000 0.828 280 P CB 0.325 31.035 31.700 -1.649 0.000 0.783 281 D N -0.106 120.045 120.400 -0.416 0.000 2.144 281 D HA -0.115 4.525 4.640 0.000 0.000 0.199 281 D C 2.119 178.293 176.300 -0.210 0.000 0.984 281 D CA 1.829 55.671 54.000 -0.263 0.000 0.834 281 D CB -0.336 40.338 40.800 -0.209 0.000 0.955 281 D HN 0.300 nan 8.370 nan 0.000 0.465 282 S N -0.047 115.518 115.700 -0.224 0.000 2.461 282 S HA -0.020 4.450 4.470 0.000 0.000 0.228 282 S C 1.388 175.902 174.600 -0.144 0.000 1.005 282 S CA -0.101 58.003 58.200 -0.161 0.000 0.942 282 S CB -0.144 62.969 63.200 -0.144 0.000 0.776 282 S HN 0.117 nan 8.310 nan 0.000 0.514 292 A N 5.312 128.141 122.820 0.015 0.000 2.014 292 A HA 0.176 4.496 4.320 0.000 0.000 0.218 292 A C 0.609 178.219 177.584 0.044 0.000 1.163 292 A CA 1.288 53.342 52.037 0.027 0.000 0.652 292 A CB 0.213 19.230 19.000 0.028 0.000 0.808 292 A HN 0.627 nan 8.150 nan 0.000 0.449 293 L N -1.791 119.460 121.223 0.047 0.000 2.580 293 L HA 0.675 5.015 4.340 0.000 0.000 0.266 293 L C -0.968 175.943 176.870 0.067 0.000 0.955 293 L CA -0.052 54.832 54.840 0.072 0.000 0.886 293 L CB 1.722 43.832 42.059 0.084 0.000 1.263 293 L HN 0.125 nan 8.230 nan 0.000 0.406 294 A N 4.496 127.356 122.820 0.066 0.000 2.363 294 A HA 0.888 5.208 4.320 0.000 0.000 0.296 294 A C -0.358 177.262 177.584 0.060 0.000 1.237 294 A CA 0.009 52.074 52.037 0.046 0.000 0.773 294 A CB 1.056 20.061 19.000 0.008 0.000 1.153 294 A HN 1.075 nan 8.150 nan 0.000 0.473 295 A N 3.362 126.223 122.820 0.070 0.000 2.320 295 A HA 0.696 5.016 4.320 0.000 0.000 0.287 295 A C 0.296 177.814 177.584 -0.110 0.000 1.181 295 A CA -0.302 51.744 52.037 0.014 0.000 0.831 295 A CB 0.263 19.320 19.000 0.095 0.000 1.102 295 A HN 0.780 nan 8.150 nan 0.000 0.513 296 R N 2.952 123.354 120.500 -0.163 0.000 2.532 296 R HA 0.402 4.742 4.340 0.000 0.000 0.297 296 R C -3.029 173.141 176.300 -0.216 0.000 0.984 296 R CA -1.797 54.211 56.100 -0.153 0.000 0.884 296 R CB 2.160 32.414 30.300 -0.075 0.000 1.182 296 R HN 0.427 nan 8.270 nan 0.000 0.442 297 P HA -0.003 nan 4.420 nan 0.000 0.268 297 P C -0.680 176.554 177.300 -0.110 0.000 1.205 297 P CA -0.302 62.677 63.100 -0.202 0.000 0.771 297 P CB 0.732 32.344 31.700 -0.147 0.000 0.858 298 V N -0.551 119.314 119.914 -0.082 0.000 2.864 298 V HA 0.700 4.820 4.120 0.000 0.000 0.314 298 V C -0.363 175.839 176.094 0.181 0.000 1.073 298 V CA -1.309 61.021 62.300 0.051 0.000 0.956 298 V CB 2.018 33.855 31.823 0.024 0.000 1.023 298 V HN 0.227 nan 8.190 nan 0.000 0.435 299 K N 2.852 123.399 120.400 0.244 0.000 2.185 299 K HA 0.803 5.123 4.320 0.000 0.000 0.269 299 K C -0.101 176.718 176.600 0.365 0.000 0.987 299 K CA 0.162 56.592 56.287 0.239 0.000 0.865 299 K CB 1.218 33.798 32.500 0.133 0.000 1.090 299 K HN 1.267 nan 8.250 nan 0.000 0.450 300 A N 5.147 128.156 122.820 0.314 0.000 2.388 300 A HA 0.438 4.758 4.320 0.000 0.000 0.257 300 A C -0.270 177.271 177.584 -0.071 0.000 1.095 300 A CA -0.495 51.538 52.037 -0.006 0.000 0.791 300 A CB -0.118 18.822 19.000 -0.099 0.000 1.029 300 A HN 0.799 nan 8.150 nan 0.000 0.489 301 I N 2.460 122.910 120.570 -0.201 0.000 2.306 301 I HA 0.226 4.396 4.170 0.000 0.000 0.288 301 I C -0.288 175.728 176.117 -0.168 0.000 1.036 301 I CA 0.087 61.318 61.300 -0.115 0.000 1.221 301 I CB 1.225 39.174 38.000 -0.085 0.000 1.385 301 I HN 0.529 nan 8.210 nan 0.000 0.472 302 T N 6.471 120.964 114.554 -0.102 0.000 2.842 302 T HA 0.428 4.778 4.350 0.000 0.000 0.308 302 T C -1.752 172.910 174.700 -0.064 0.000 1.041 302 T CA -0.973 61.074 62.100 -0.089 0.000 0.964 302 T CB 0.975 69.811 68.868 -0.054 0.000 0.972 302 T HN 0.454 nan 8.240 nan 0.000 0.460 303 P HA 0.525 nan 4.420 nan 0.000 0.280 303 P C -3.028 174.183 177.300 -0.149 0.000 1.272 303 P CA -2.058 60.984 63.100 -0.097 0.000 0.819 303 P CB 0.010 31.668 31.700 -0.069 0.000 1.122 304 P HA 0.048 nan 4.420 nan 0.000 0.265 304 P C -0.319 176.813 177.300 -0.281 0.000 1.187 304 P CA 0.487 63.377 63.100 -0.349 0.000 0.766 304 P CB -0.045 31.283 31.700 -0.620 0.000 0.820 305 T N 5.265 119.654 114.554 -0.275 0.000 2.851 305 T HA 0.269 4.619 4.350 0.000 0.000 0.298 305 T C -2.141 172.423 174.700 -0.226 0.000 0.977 305 T CA -1.120 60.851 62.100 -0.215 0.000 1.126 305 T CB 0.036 68.773 68.868 -0.218 0.000 0.916 305 T HN 0.256 nan 8.240 nan 0.000 0.529 306 P HA 0.257 nan 4.420 nan 0.000 0.272 306 P C -0.529 176.696 177.300 -0.125 0.000 1.230 306 P CA -0.531 62.489 63.100 -0.134 0.000 0.788 306 P CB 0.308 31.953 31.700 -0.092 0.000 0.949 307 A N 2.228 124.990 122.820 -0.098 0.000 2.581 307 A HA 0.013 4.333 4.320 0.000 0.000 0.257 307 A C 0.155 177.683 177.584 -0.094 0.000 1.022 307 A CA 0.416 52.399 52.037 -0.089 0.000 0.812 307 A CB -0.950 18.011 19.000 -0.065 0.000 0.918 307 A HN 0.360 nan 8.150 nan 0.000 0.516 308 V N 6.348 126.196 119.914 -0.109 0.000 2.383 308 V HA 0.152 4.272 4.120 0.000 0.000 0.275 308 V C 1.495 177.548 176.094 -0.069 0.000 1.036 308 V CA -0.593 61.651 62.300 -0.094 0.000 0.889 308 V CB 1.050 32.800 31.823 -0.121 0.000 0.985 308 V HN 1.033 nan 8.190 nan 0.000 0.459 309 R N 3.668 124.137 120.500 -0.051 0.000 2.096 309 R HA -0.055 4.285 4.340 0.000 0.000 0.235 309 R C 1.215 177.503 176.300 -0.020 0.000 1.127 309 R CA 1.320 57.394 56.100 -0.045 0.000 0.968 309 R CB -0.227 30.049 30.300 -0.039 0.000 0.861 309 R HN 0.709 nan 8.270 nan 0.000 0.440 310 A N 1.993 124.829 122.820 0.026 0.000 3.056 310 A HA 0.324 4.644 4.320 0.000 0.000 0.274 310 A C -0.471 177.208 177.584 0.157 0.000 1.661 310 A CA -0.043 52.070 52.037 0.126 0.000 1.363 310 A CB 0.048 19.138 19.000 0.151 0.000 1.139 310 A HN 0.088 nan 8.150 nan 0.000 0.598 311 S N 0.705 116.465 115.700 0.101 0.000 2.588 311 S HA 0.560 5.030 4.470 0.000 0.000 0.275 311 S C -1.184 173.463 174.600 0.078 0.000 1.130 311 S CA -0.611 57.658 58.200 0.116 0.000 0.855 311 S CB 1.257 64.442 63.200 -0.026 0.000 1.116 311 S HN 0.706 nan 8.310 nan 0.000 0.472 312 W N 3.428 124.718 121.300 -0.017 0.000 2.278 312 W HA 0.584 5.244 4.660 0.000 0.000 0.317 312 W C -1.893 174.457 176.519 -0.282 0.000 1.030 312 W CA -0.585 56.682 57.345 -0.129 0.000 1.334 312 W CB 0.591 30.103 29.460 0.087 0.000 1.215 312 W HN 0.372 nan 8.180 nan 0.000 0.405 313 V N 7.728 127.170 119.914 -0.787 0.000 2.394 313 V HA 0.395 4.515 4.120 0.000 0.000 0.282 313 V C 0.079 175.741 176.094 -0.720 0.000 1.031 313 V CA -0.216 61.584 62.300 -0.833 0.000 0.881 313 V CB 1.014 31.858 31.823 -1.632 0.000 0.982 313 V HN 0.677 nan 8.190 nan 0.000 0.451 314 H N 2.651 121.632 119.070 -0.149 0.000 2.960 314 H HA 0.917 5.473 4.556 0.000 0.000 0.323 314 H C -1.235 174.329 175.328 0.394 0.000 1.326 314 H CA -1.332 54.752 56.048 0.061 0.000 1.124 314 H CB 2.219 32.063 29.762 0.137 0.000 1.853 314 H HN 0.421 nan 8.280 nan 0.000 0.536 315 K N 1.097 121.575 120.400 0.129 0.000 2.570 315 K HA 0.254 4.574 4.320 0.000 0.000 0.256 315 K C -1.421 175.268 176.600 0.149 0.000 0.939 315 K CA -0.050 56.275 56.287 0.065 0.000 0.833 315 K CB 2.013 34.545 32.500 0.053 0.000 1.318 315 K HN 0.934 nan 8.250 nan 0.000 0.433 316 T N -0.091 114.565 114.554 0.170 0.000 2.934 316 T HA 0.890 5.240 4.350 0.000 0.000 0.283 316 T C 0.291 175.098 174.700 0.179 0.000 1.005 316 T CA -0.507 61.752 62.100 0.265 0.000 1.041 316 T CB 1.680 70.618 68.868 0.118 0.000 1.042 316 T HN 0.644 nan 8.240 nan 0.000 0.505 317 G N -0.714 108.195 108.800 0.182 0.000 2.742 317 G HA2 0.750 4.710 3.960 0.000 0.000 0.296 317 G HA3 0.750 4.710 3.960 0.000 0.000 0.296 317 G C -1.493 173.505 174.900 0.163 0.000 1.436 317 G CA -0.517 44.690 45.100 0.179 0.000 0.928 317 G HN 1.129 nan 8.290 nan 0.000 0.520 318 A N 0.275 123.188 122.820 0.156 0.000 2.609 318 A HA 1.012 5.332 4.320 0.000 0.000 0.291 318 A C -0.083 177.589 177.584 0.146 0.000 1.096 318 A CA 0.082 52.214 52.037 0.158 0.000 0.684 318 A CB 1.739 20.797 19.000 0.097 0.000 1.282 318 A HN 2.018 nan 8.150 nan 0.000 0.412 319 T N -2.808 111.864 114.554 0.196 0.000 2.778 319 T HA 0.607 4.957 4.350 0.000 0.000 0.293 319 T C 1.228 176.037 174.700 0.181 0.000 1.144 319 T CA 0.179 62.375 62.100 0.160 0.000 1.010 319 T CB 0.982 69.994 68.868 0.239 0.000 1.325 319 T HN 1.714 nan 8.240 nan 0.000 0.515 320 G N -0.186 108.702 108.800 0.146 0.000 2.469 320 G HA2 0.133 4.093 3.960 0.000 0.000 0.220 320 G HA3 0.133 4.093 3.960 0.000 0.000 0.220 320 G C 1.140 176.129 174.900 0.148 0.000 1.136 320 G CA 0.739 45.912 45.100 0.121 0.000 0.759 320 G HN 1.257 nan 8.290 nan 0.000 0.562 321 G N -1.420 107.518 108.800 0.229 0.000 3.377 321 G HA2 0.486 4.446 3.960 0.000 0.000 0.257 321 G HA3 0.486 4.446 3.960 0.000 0.000 0.257 321 G C -0.390 174.490 174.900 -0.032 0.000 1.038 321 G CA -0.472 44.682 45.100 0.091 0.000 0.809 321 G HN 0.191 nan 8.290 nan 0.000 0.526 322 F N -0.520 119.561 119.950 0.218 0.000 2.603 322 F HA 0.740 5.267 4.527 0.000 0.000 0.317 322 F C 0.328 176.264 175.800 0.226 0.000 1.066 322 F CA -1.182 56.987 58.000 0.280 0.000 0.941 322 F CB 2.411 41.604 39.000 0.322 0.000 1.291 322 F HN 0.008 nan 8.300 nan 0.000 0.472 323 G N 0.681 109.750 108.800 0.448 0.000 2.733 323 G HA2 0.565 4.525 3.960 0.000 0.000 0.289 323 G HA3 0.565 4.525 3.960 0.000 0.000 0.289 323 G C -1.674 173.390 174.900 0.273 0.000 1.473 323 G CA -0.562 44.685 45.100 0.244 0.000 1.123 323 G HN 0.560 nan 8.290 nan 0.000 0.544 324 S N 0.205 116.042 115.700 0.228 0.000 2.634 324 S HA 0.834 5.305 4.470 0.000 0.000 0.296 324 S C -1.707 173.087 174.600 0.324 0.000 1.104 324 S CA -0.636 57.720 58.200 0.261 0.000 0.920 324 S CB 2.039 65.389 63.200 0.251 0.000 1.111 324 S HN 0.673 nan 8.310 nan 0.000 0.493 325 Y N 0.508 120.910 120.300 0.170 0.000 2.436 325 Y HA 0.556 5.106 4.550 0.000 0.000 0.327 325 Y C -1.834 174.209 175.900 0.239 0.000 1.138 325 Y CA -0.731 57.483 58.100 0.191 0.000 1.042 325 Y CB 0.896 39.473 38.460 0.194 0.000 1.302 325 Y HN 0.470 nan 8.280 nan 0.000 0.439 326 V N 4.345 124.071 119.914 -0.314 0.000 2.709 326 V HA 0.998 5.118 4.120 0.000 0.000 0.308 326 V C -0.834 175.012 176.094 -0.413 0.000 1.062 326 V CA -0.289 61.927 62.300 -0.140 0.000 0.901 326 V CB 1.580 33.566 31.823 0.272 0.000 1.003 326 V HN 1.008 nan 8.190 nan 0.000 0.425 327 A N 4.383 127.004 122.820 -0.331 0.000 2.547 327 A HA 1.015 5.335 4.320 0.000 0.000 0.297 327 A C -1.345 175.938 177.584 -0.502 0.000 1.056 327 A CA -0.512 51.178 52.037 -0.579 0.000 0.688 327 A CB 1.792 20.374 19.000 -0.698 0.000 1.282 327 A HN 1.519 nan 8.150 nan 0.000 0.400 328 F N -0.768 118.703 119.950 -0.799 0.000 2.693 328 F HA 0.832 5.359 4.527 0.000 0.000 0.309 328 F C -1.458 173.930 175.800 -0.688 0.000 1.129 328 F CA -1.201 56.398 58.000 -0.669 0.000 0.948 328 F CB 1.304 39.992 39.000 -0.519 0.000 1.315 328 F HN 0.318 nan 8.300 nan 0.000 0.447 329 I N 2.365 122.725 120.570 -0.349 0.000 2.495 329 I HA 0.313 4.483 4.170 0.000 0.000 0.277 329 I C -2.158 173.837 176.117 -0.203 0.000 1.045 329 I CA -1.861 59.193 61.300 -0.411 0.000 1.135 329 I CB 1.740 39.323 38.000 -0.694 0.000 1.241 329 I HN 0.376 nan 8.210 nan 0.000 0.469 330 P HA -0.259 nan 4.420 nan 0.000 0.215 330 P C 1.454 178.686 177.300 -0.114 0.000 1.163 330 P CA 1.394 64.448 63.100 -0.076 0.000 0.894 330 P CB 0.279 31.947 31.700 -0.053 0.000 0.791 331 E N -0.558 119.578 120.200 -0.106 0.000 2.219 331 E HA -0.234 4.116 4.350 0.000 0.000 0.198 331 E C 0.936 177.478 176.600 -0.096 0.000 0.998 331 E CA 1.113 57.468 56.400 -0.075 0.000 0.818 331 E CB -0.060 29.629 29.700 -0.019 0.000 0.741 331 E HN 0.057 nan 8.360 nan 0.000 0.477 332 K N 0.160 120.465 120.400 -0.158 0.000 2.358 332 K HA 0.082 4.402 4.320 0.000 0.000 0.200 332 K C -0.243 176.248 176.600 -0.181 0.000 1.030 332 K CA 0.153 56.343 56.287 -0.162 0.000 1.097 332 K CB 0.581 32.956 32.500 -0.208 0.000 0.862 332 K HN 0.161 nan 8.250 nan 0.000 0.534 333 E N 0.762 120.858 120.200 -0.173 0.000 2.440 333 E HA -0.240 4.111 4.350 0.000 0.000 0.246 333 E C -0.630 175.860 176.600 -0.182 0.000 1.165 333 E CA 0.300 56.593 56.400 -0.179 0.000 0.726 333 E CB -1.458 28.135 29.700 -0.179 0.000 1.271 333 E HN 0.033 nan 8.360 nan 0.000 0.397 334 L N -0.211 120.905 121.223 -0.178 0.000 2.365 334 L HA 0.801 5.141 4.340 0.000 0.000 0.273 334 L C 0.209 176.993 176.870 -0.143 0.000 1.000 334 L CA 0.278 55.032 54.840 -0.144 0.000 0.819 334 L CB 2.062 44.020 42.059 -0.169 0.000 1.284 334 L HN 0.082 nan 8.230 nan 0.000 0.418 335 G N 3.980 112.728 108.800 -0.087 0.000 2.576 335 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 335 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 335 G C -2.235 172.652 174.900 -0.021 0.000 1.442 335 G CA -0.401 44.651 45.100 -0.081 0.000 0.792 335 G HN 0.799 nan 8.290 nan 0.000 0.491 336 I N -0.447 120.119 120.570 -0.008 0.000 2.841 336 I HA 0.678 4.848 4.170 0.000 0.000 0.298 336 I C -1.450 174.725 176.117 0.096 0.000 1.304 336 I CA -0.980 60.361 61.300 0.069 0.000 1.019 336 I CB 2.322 40.383 38.000 0.102 0.000 1.282 336 I HN 0.430 nan 8.210 nan 0.000 0.432 337 V N 7.001 127.009 119.914 0.157 0.000 2.638 337 V HA 0.541 4.661 4.120 0.000 0.000 0.306 337 V C -0.580 175.642 176.094 0.214 0.000 1.052 337 V CA -0.436 61.975 62.300 0.186 0.000 0.885 337 V CB 1.860 33.806 31.823 0.206 0.000 0.999 337 V HN 0.641 nan 8.190 nan 0.000 0.424 338 M N 6.106 125.845 119.600 0.231 0.000 2.142 338 M HA 0.611 5.091 4.480 0.000 0.000 0.299 338 M C -1.367 175.031 176.300 0.163 0.000 0.960 338 M CA -0.173 55.261 55.300 0.225 0.000 0.920 338 M CB 1.977 34.759 32.600 0.303 0.000 1.541 338 M HN 0.377 nan 8.290 nan 0.000 0.429 339 L N 2.926 124.139 121.223 -0.016 0.000 2.349 339 L HA 0.967 5.307 4.340 0.000 0.000 0.278 339 L C -0.415 176.259 176.870 -0.328 0.000 0.996 339 L CA -0.696 53.981 54.840 -0.271 0.000 0.825 339 L CB 1.745 43.336 42.059 -0.781 0.000 1.243 339 L HN 0.807 nan 8.230 nan 0.000 0.412 340 A N 2.121 125.015 122.820 0.122 0.000 2.435 340 A HA 0.618 4.938 4.320 0.000 0.000 0.304 340 A C -0.409 177.522 177.584 0.579 0.000 1.064 340 A CA -0.753 51.499 52.037 0.359 0.000 0.727 340 A CB 1.275 20.505 19.000 0.384 0.000 1.284 340 A HN 0.750 nan 8.150 nan 0.000 0.415 341 N N 0.955 119.940 118.700 0.474 0.000 2.758 341 N HA 0.327 5.067 4.740 0.000 0.000 0.293 341 N C -0.712 174.798 175.510 -0.000 0.000 1.273 341 N CA -0.337 52.702 53.050 -0.018 0.000 1.022 341 N CB 0.356 38.802 38.487 -0.069 0.000 1.334 341 N HN 0.498 nan 8.380 nan 0.000 0.519 342 K N 0.142 120.635 120.400 0.155 0.000 2.561 342 K HA 0.279 4.599 4.320 0.000 0.000 0.254 342 K C -1.901 174.889 176.600 0.316 0.000 0.942 342 K CA -0.555 55.851 56.287 0.199 0.000 0.818 342 K CB 0.808 33.424 32.500 0.194 0.000 1.306 342 K HN 0.002 nan 8.250 nan 0.000 0.435 343 N N 4.068 122.906 118.700 0.230 0.000 2.402 343 N HA 0.213 4.953 4.740 0.000 0.000 0.252 343 N C -1.328 174.287 175.510 0.175 0.000 1.118 343 N CA -0.086 53.069 53.050 0.176 0.000 0.945 343 N CB -0.121 38.444 38.487 0.130 0.000 1.147 343 N HN 0.547 nan 8.380 nan 0.000 0.495 344 Y N 1.294 121.640 120.300 0.076 0.000 2.587 344 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 344 Y C -2.526 173.395 175.900 0.035 0.000 1.065 344 Y CA -3.117 55.011 58.100 0.047 0.000 1.126 344 Y CB -0.156 38.327 38.460 0.039 0.000 1.279 344 Y HN 0.307 nan 8.280 nan 0.000 0.489 345 P HA -0.037 nan 4.420 nan 0.000 0.259 345 P C -0.003 177.191 177.300 -0.177 0.000 1.163 345 P CA 0.516 63.581 63.100 -0.058 0.000 0.760 345 P CB 0.624 32.346 31.700 0.035 0.000 0.762 346 N N 4.939 123.532 118.700 -0.178 0.000 2.149 346 N HA -0.130 4.610 4.740 0.000 0.000 0.188 346 N C -0.851 174.562 175.510 -0.162 0.000 1.019 346 N CA 1.708 54.636 53.050 -0.204 0.000 0.857 346 N CB -1.766 36.631 38.487 -0.149 0.000 0.997 346 N HN 0.455 nan 8.380 nan 0.000 0.426 347 P HA -0.044 nan 4.420 nan 0.000 0.218 347 P C 1.075 178.357 177.300 -0.030 0.000 1.148 347 P CA 1.369 64.431 63.100 -0.065 0.000 0.822 347 P CB -0.026 31.648 31.700 -0.043 0.000 0.784 348 A N -0.079 122.753 122.820 0.020 0.000 1.902 348 A HA -0.213 4.107 4.320 0.000 0.000 0.217 348 A C 2.214 179.878 177.584 0.135 0.000 1.181 348 A CA 1.434 53.538 52.037 0.111 0.000 0.623 348 A CB -0.966 18.178 19.000 0.241 0.000 0.818 348 A HN 0.075 nan 8.150 nan 0.000 0.443 349 R N -0.683 119.852 120.500 0.059 0.000 2.082 349 R HA -0.101 4.239 4.340 0.000 0.000 0.234 349 R C 2.011 178.230 176.300 -0.135 0.000 1.136 349 R CA 1.633 57.724 56.100 -0.014 0.000 0.935 349 R CB -0.788 29.348 30.300 -0.273 0.000 0.842 349 R HN 0.348 nan 8.270 nan 0.000 0.430 350 V N 1.634 121.365 119.914 -0.305 0.000 2.490 350 V HA -0.239 3.881 4.120 0.000 0.000 0.250 350 V C 1.976 178.143 176.094 0.121 0.000 1.061 350 V CA 1.899 64.110 62.300 -0.148 0.000 1.064 350 V CB -0.525 31.227 31.823 -0.119 0.000 0.670 350 V HN 0.330 nan 8.190 nan 0.000 0.461 351 D N 0.398 120.846 120.400 0.080 0.000 2.084 351 D HA -0.131 4.509 4.640 0.000 0.000 0.194 351 D C 2.216 178.648 176.300 0.219 0.000 0.990 351 D CA 1.720 55.803 54.000 0.138 0.000 0.826 351 D CB -0.076 40.770 40.800 0.076 0.000 0.971 351 D HN 0.365 nan 8.370 nan 0.000 0.453 352 A N 0.814 123.737 122.820 0.171 0.000 1.902 352 A HA -0.021 4.299 4.320 0.000 0.000 0.217 352 A C 2.398 180.122 177.584 0.232 0.000 1.181 352 A CA 2.508 54.642 52.037 0.161 0.000 0.623 352 A CB -0.951 18.114 19.000 0.109 0.000 0.818 352 A HN 0.305 nan 8.150 nan 0.000 0.443 353 A N -1.527 121.495 122.820 0.338 0.000 1.883 353 A HA -0.209 4.111 4.320 0.000 0.000 0.217 353 A C 2.018 179.917 177.584 0.525 0.000 1.186 353 A CA 1.687 54.012 52.037 0.479 0.000 0.624 353 A CB -0.979 18.506 19.000 0.809 0.000 0.822 353 A HN 0.845 nan 8.150 nan 0.000 0.444 354 W N 0.313 121.843 121.300 0.382 0.000 2.358 354 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 354 W C 2.330 178.981 176.519 0.221 0.000 1.208 354 W CA 2.046 59.572 57.345 0.302 0.000 1.274 354 W CB -0.267 29.221 29.460 0.046 0.000 1.138 354 W HN 0.388 nan 8.180 nan 0.000 0.515 355 Q N 0.549 120.491 119.800 0.238 0.000 2.045 355 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 355 Q C 2.078 178.035 176.000 -0.071 0.000 0.991 355 Q CA 2.720 58.556 55.803 0.054 0.000 0.851 355 Q CB -0.884 27.936 28.738 0.137 0.000 0.911 355 Q HN 0.474 nan 8.270 nan 0.000 0.418 356 I N -0.549 120.028 120.570 0.011 0.000 2.163 356 I HA -0.282 3.888 4.170 0.000 0.000 0.240 356 I C 2.071 178.169 176.117 -0.033 0.000 1.081 356 I CA 0.987 62.279 61.300 -0.013 0.000 1.353 356 I CB -0.294 37.718 38.000 0.021 0.000 1.054 356 I HN 0.192 nan 8.210 nan 0.000 0.407 357 L N 0.306 121.536 121.223 0.012 0.000 2.093 357 L HA -0.202 4.138 4.340 0.000 0.000 0.208 357 L C 2.310 179.135 176.870 -0.076 0.000 1.085 357 L CA 1.431 56.271 54.840 -0.001 0.000 0.755 357 L CB -0.863 41.236 42.059 0.067 0.000 0.904 357 L HN 0.362 nan 8.230 nan 0.000 0.435 358 N N 0.735 119.260 118.700 -0.292 0.000 2.166 358 N HA -0.168 4.572 4.740 0.000 0.000 0.186 358 N C 1.797 177.192 175.510 -0.192 0.000 1.019 358 N CA 1.525 54.343 53.050 -0.386 0.000 0.856 358 N CB -0.016 37.734 38.487 -1.229 0.000 0.993 358 N HN 0.257 nan 8.380 nan 0.000 0.426 359 A N 0.021 122.733 122.820 -0.180 0.000 1.972 359 A HA -0.009 4.311 4.320 0.000 0.000 0.219 359 A C 2.023 179.587 177.584 -0.034 0.000 1.169 359 A CA 1.008 52.990 52.037 -0.091 0.000 0.635 359 A CB -0.516 18.433 19.000 -0.084 0.000 0.810 359 A HN 0.389 nan 8.150 nan 0.000 0.446 360 L N -0.386 120.833 121.223 -0.008 0.000 2.585 360 L HA 0.066 4.406 4.340 0.000 0.000 0.226 360 L C 1.305 178.261 176.870 0.143 0.000 1.113 360 L CA -0.163 54.723 54.840 0.076 0.000 0.876 360 L CB -0.304 41.821 42.059 0.110 0.000 1.072 360 L HN 0.610 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.854 119.800 0.090 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 361 Q CB 0.000 28.846 28.738 0.180 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481