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 3gvb_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.437 177.584 -0.246 0.000 1.274 4 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 4 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 5 P HA 0.068 nan 4.420 nan 0.000 0.266 5 P C 0.886 178.067 177.300 -0.199 0.000 1.193 5 P CA -0.127 62.815 63.100 -0.263 0.000 0.770 5 P CB 0.629 32.117 31.700 -0.354 0.000 0.836 6 Q N 2.714 122.439 119.800 -0.125 0.000 2.112 6 Q HA -0.278 4.061 4.340 -0.003 0.000 0.206 6 Q C 1.766 177.707 176.000 -0.099 0.000 0.987 6 Q CA 2.376 58.129 55.803 -0.084 0.000 0.858 6 Q CB -0.135 28.570 28.738 -0.055 0.000 0.905 6 Q HN 0.697 nan 8.270 nan 0.000 0.420 7 Q N -0.678 119.041 119.800 -0.137 0.000 2.170 7 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 7 Q C 2.074 177.971 176.000 -0.171 0.000 0.976 7 Q CA 1.591 57.310 55.803 -0.140 0.000 0.858 7 Q CB -0.365 28.284 28.738 -0.148 0.000 0.907 7 Q HN 0.457 nan 8.270 nan 0.000 0.433 8 I N 1.182 121.610 120.570 -0.237 0.000 2.193 8 I HA -0.201 3.967 4.170 -0.003 0.000 0.240 8 I C 2.021 178.061 176.117 -0.128 0.000 1.084 8 I CA 0.787 61.963 61.300 -0.207 0.000 1.365 8 I CB -0.545 37.298 38.000 -0.262 0.000 1.064 8 I HN 0.238 nan 8.210 nan 0.000 0.410 9 N N 1.004 119.679 118.700 -0.042 0.000 2.094 9 N HA -0.254 4.485 4.740 -0.003 0.000 0.191 9 N C 1.534 177.038 175.510 -0.009 0.000 1.023 9 N CA 1.981 55.043 53.050 0.020 0.000 0.857 9 N CB -0.496 38.021 38.487 0.050 0.000 1.013 9 N HN 0.395 nan 8.380 nan 0.000 0.426 10 D N 0.377 120.768 120.400 -0.017 0.000 2.084 10 D HA -0.093 4.546 4.640 -0.003 0.000 0.194 10 D C 1.928 178.230 176.300 0.004 0.000 0.990 10 D CA 0.566 54.575 54.000 0.015 0.000 0.826 10 D CB -0.189 40.606 40.800 -0.008 0.000 0.971 10 D HN 0.108 nan 8.370 nan 0.000 0.453 11 I N -0.251 120.291 120.570 -0.047 0.000 2.315 11 I HA -0.148 4.021 4.170 -0.003 0.000 0.248 11 I C 2.060 178.144 176.117 -0.055 0.000 1.117 11 I CA 0.787 62.056 61.300 -0.052 0.000 1.404 11 I CB -0.109 37.850 38.000 -0.068 0.000 1.071 11 I HN -0.019 nan 8.210 nan 0.000 0.419 12 V N -0.015 119.831 119.914 -0.113 0.000 2.307 12 V HA -0.303 3.815 4.120 -0.003 0.000 0.245 12 V C 2.522 178.656 176.094 0.066 0.000 1.045 12 V CA 2.200 64.415 62.300 -0.142 0.000 1.024 12 V CB -1.041 30.432 31.823 -0.583 0.000 0.651 12 V HN 0.516 nan 8.190 nan 0.000 0.449 13 H N 0.695 119.763 119.070 -0.003 0.000 2.387 13 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 13 H C 2.412 177.773 175.328 0.055 0.000 1.090 13 H CA 1.762 57.868 56.048 0.098 0.000 1.332 13 H CB -0.068 29.737 29.762 0.072 0.000 1.386 13 H HN 0.269 nan 8.280 nan 0.000 0.516 14 R N -1.201 119.286 120.500 -0.021 0.000 2.189 14 R HA -0.017 4.321 4.340 -0.003 0.000 0.218 14 R C 1.544 177.799 176.300 -0.075 0.000 1.074 14 R CA 1.568 57.614 56.100 -0.091 0.000 0.991 14 R CB 0.281 30.553 30.300 -0.047 0.000 0.883 14 R HN 0.332 nan 8.270 nan 0.000 0.457 15 T N 0.217 114.743 114.554 -0.047 0.000 3.111 15 T HA 0.131 4.479 4.350 -0.003 0.000 0.236 15 T C 1.717 176.367 174.700 -0.084 0.000 0.984 15 T CA 0.175 62.248 62.100 -0.044 0.000 1.195 15 T CB 0.215 69.075 68.868 -0.013 0.000 0.929 15 T HN -0.052 nan 8.240 nan 0.000 0.431 16 I N 2.249 122.752 120.570 -0.111 0.000 2.333 16 I HA -0.058 4.110 4.170 -0.003 0.000 0.246 16 I C 2.577 178.442 176.117 -0.421 0.000 1.106 16 I CA 1.347 62.469 61.300 -0.296 0.000 1.411 16 I CB -1.797 35.931 38.000 -0.453 0.000 1.082 16 I HN 0.259 nan 8.210 nan 0.000 0.420 17 T N 2.289 116.718 114.554 -0.208 0.000 2.652 17 T HA -0.091 4.258 4.350 -0.003 0.000 0.267 17 T C -0.269 174.334 174.700 -0.162 0.000 1.039 17 T CA 1.663 63.691 62.100 -0.121 0.000 1.153 17 T CB -1.449 67.555 68.868 0.225 0.000 0.863 17 T HN 0.236 nan 8.240 nan 0.000 0.428 18 P HA 0.024 nan 4.420 nan 0.000 0.218 18 P C 1.636 178.853 177.300 -0.139 0.000 1.149 18 P CA 0.421 63.449 63.100 -0.121 0.000 0.817 18 P CB -0.177 31.462 31.700 -0.101 0.000 0.785 19 L N -0.533 120.587 121.223 -0.172 0.000 2.012 19 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 19 L C 2.164 178.872 176.870 -0.270 0.000 1.073 19 L CA 1.840 56.564 54.840 -0.194 0.000 0.748 19 L CB -1.147 40.795 42.059 -0.195 0.000 0.891 19 L HN -0.145 nan 8.230 nan 0.000 0.431 20 I N -0.462 119.909 120.570 -0.332 0.000 2.208 20 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 20 I C 2.452 178.447 176.117 -0.203 0.000 1.097 20 I CA 1.158 62.263 61.300 -0.326 0.000 1.363 20 I CB -0.453 37.306 38.000 -0.400 0.000 1.051 20 I HN 0.333 nan 8.210 nan 0.000 0.413 21 E N 0.566 120.675 120.200 -0.151 0.000 2.051 21 E HA -0.244 4.105 4.350 -0.003 0.000 0.192 21 E C 2.177 178.724 176.600 -0.087 0.000 0.991 21 E CA 1.281 57.625 56.400 -0.093 0.000 0.799 21 E CB -0.375 29.286 29.700 -0.066 0.000 0.748 21 E HN 0.590 nan 8.360 nan 0.000 0.449 22 Q N 0.186 119.928 119.800 -0.096 0.000 2.084 22 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 22 Q C 1.938 177.894 176.000 -0.073 0.000 0.978 22 Q CA 1.159 56.918 55.803 -0.073 0.000 0.844 22 Q CB 0.081 28.780 28.738 -0.065 0.000 0.898 22 Q HN 0.177 nan 8.270 nan 0.000 0.426 23 Q N 0.032 119.758 119.800 -0.124 0.000 2.319 23 Q HA 0.079 4.418 4.340 -0.003 0.000 0.202 23 Q C -0.385 175.553 176.000 -0.103 0.000 0.896 23 Q CA 0.174 55.904 55.803 -0.120 0.000 0.942 23 Q CB 0.692 29.272 28.738 -0.263 0.000 1.083 23 Q HN 0.280 nan 8.270 nan 0.000 0.510 24 K N 0.889 121.228 120.400 -0.103 0.000 3.244 24 K HA -0.173 4.146 4.320 -0.003 0.000 0.270 24 K C -0.612 175.938 176.600 -0.085 0.000 1.016 24 K CA 0.228 56.469 56.287 -0.078 0.000 0.754 24 K CB -1.944 30.529 32.500 -0.045 0.000 1.326 24 K HN 0.251 nan 8.250 nan 0.000 0.465 25 I N 0.960 121.452 120.570 -0.131 0.000 2.396 25 I HA 0.033 4.201 4.170 -0.003 0.000 0.289 25 I C -0.967 175.121 176.117 -0.048 0.000 1.056 25 I CA -2.126 59.111 61.300 -0.105 0.000 1.365 25 I CB 0.828 38.703 38.000 -0.208 0.000 1.407 25 I HN 0.028 nan 8.210 nan 0.000 0.509 26 P HA -0.009 nan 4.420 nan 0.000 0.216 26 P C 0.387 177.738 177.300 0.086 0.000 1.153 26 P CA 0.542 63.628 63.100 -0.024 0.000 0.844 26 P CB 0.298 31.893 31.700 -0.174 0.000 0.787 27 G N -1.242 107.668 108.800 0.182 0.000 2.719 27 G HA2 0.666 4.624 3.960 -0.003 0.000 0.298 27 G HA3 0.666 4.624 3.960 -0.003 0.000 0.298 27 G C -1.918 173.220 174.900 0.397 0.000 1.411 27 G CA -0.353 44.931 45.100 0.305 0.000 0.991 27 G HN 0.029 nan 8.290 nan 0.000 0.509 28 M N 1.446 121.308 119.600 0.438 0.000 2.371 28 M HA 0.714 5.192 4.480 -0.003 0.000 0.287 28 M C -1.235 175.381 176.300 0.528 0.000 1.149 28 M CA -0.538 54.979 55.300 0.362 0.000 0.929 28 M CB 2.280 34.943 32.600 0.106 0.000 1.683 28 M HN 0.928 nan 8.290 nan 0.000 0.470 29 A N 3.563 126.553 122.820 0.284 0.000 2.355 29 A HA 0.883 5.201 4.320 -0.003 0.000 0.317 29 A C -1.664 176.131 177.584 0.352 0.000 1.094 29 A CA -0.619 51.641 52.037 0.371 0.000 0.764 29 A CB 1.680 20.856 19.000 0.292 0.000 1.230 29 A HN 0.615 nan 8.150 nan 0.000 0.448 30 V N 1.094 121.341 119.914 0.555 0.000 2.638 30 V HA 0.750 4.868 4.120 -0.003 0.000 0.306 30 V C 0.120 176.566 176.094 0.586 0.000 1.052 30 V CA -0.283 62.336 62.300 0.531 0.000 0.885 30 V CB 1.752 33.928 31.823 0.588 0.000 0.999 30 V HN 1.358 nan 8.190 nan 0.000 0.424 31 A N 4.171 127.251 122.820 0.433 0.000 2.342 31 A HA 0.887 5.206 4.320 -0.003 0.000 0.323 31 A C -0.981 176.776 177.584 0.289 0.000 1.125 31 A CA -0.572 51.655 52.037 0.317 0.000 0.785 31 A CB 1.688 20.836 19.000 0.246 0.000 1.221 31 A HN 0.677 nan 8.150 nan 0.000 0.463 32 V N 3.595 123.700 119.914 0.317 0.000 2.409 32 V HA 0.325 4.444 4.120 -0.003 0.000 0.291 32 V C -0.736 175.487 176.094 0.215 0.000 1.020 32 V CA -0.220 62.254 62.300 0.289 0.000 0.848 32 V CB 1.239 33.283 31.823 0.368 0.000 0.990 32 V HN 0.725 nan 8.190 nan 0.000 0.430 33 I N 6.029 126.680 120.570 0.135 0.000 2.304 33 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 33 I C -0.678 175.549 176.117 0.183 0.000 1.018 33 I CA -0.095 61.253 61.300 0.080 0.000 1.260 33 I CB 0.627 38.609 38.000 -0.030 0.000 1.390 33 I HN 0.587 nan 8.210 nan 0.000 0.475 34 Y N 5.379 125.745 120.300 0.110 0.000 2.338 34 Y HA 0.331 4.879 4.550 -0.002 0.000 0.333 34 Y C 0.254 176.207 175.900 0.088 0.000 0.968 34 Y CA -0.915 57.256 58.100 0.118 0.000 1.123 34 Y CB 1.154 39.730 38.460 0.193 0.000 1.165 34 Y HN 0.671 nan 8.280 nan 0.000 0.452 35 Q N 4.549 124.092 119.800 -0.429 0.000 2.435 35 Q HA -0.280 4.059 4.340 -0.003 0.000 0.286 35 Q C 1.118 177.033 176.000 -0.142 0.000 1.229 35 Q CA 1.299 56.910 55.803 -0.320 0.000 0.884 35 Q CB -1.501 27.020 28.738 -0.361 0.000 1.245 35 Q HN 1.368 nan 8.270 nan 0.000 0.488 36 G N -0.919 107.811 108.800 -0.117 0.000 2.225 36 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.254 36 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.254 36 G C 0.107 174.947 174.900 -0.100 0.000 0.988 36 G CA 0.511 45.548 45.100 -0.105 0.000 0.625 36 G HN 0.288 nan 8.290 nan 0.000 0.527 37 K N 1.723 122.074 120.400 -0.081 0.000 2.143 37 K HA 0.524 4.842 4.320 -0.003 0.000 0.272 37 K C -2.553 173.831 176.600 -0.360 0.000 1.001 37 K CA -1.727 54.436 56.287 -0.208 0.000 0.915 37 K CB 2.069 34.448 32.500 -0.201 0.000 1.047 37 K HN 0.112 nan 8.250 nan 0.000 0.458 38 P HA 0.247 nan 4.420 nan 0.000 0.292 38 P C -1.542 175.074 177.300 -1.141 0.000 1.283 38 P CA -0.456 62.254 63.100 -0.649 0.000 0.835 38 P CB 0.610 32.022 31.700 -0.480 0.000 1.017 39 Y N 1.055 120.999 120.300 -0.593 0.000 2.421 39 Y HA 0.467 5.016 4.550 -0.002 0.000 0.339 39 Y C -0.284 175.058 175.900 -0.930 0.000 0.996 39 Y CA -0.632 57.080 58.100 -0.647 0.000 1.046 39 Y CB 1.876 40.163 38.460 -0.289 0.000 1.226 39 Y HN 0.271 nan 8.280 nan 0.000 0.445 40 Y N 2.519 122.506 120.300 -0.521 0.000 2.409 40 Y HA 0.704 5.252 4.550 -0.003 0.000 0.339 40 Y C -1.035 174.363 175.900 -0.837 0.000 1.033 40 Y CA -1.651 56.175 58.100 -0.457 0.000 1.094 40 Y CB 1.359 39.713 38.460 -0.177 0.000 1.210 40 Y HN 0.379 nan 8.280 nan 0.000 0.456 41 F N 0.371 120.433 119.950 0.186 0.000 2.561 41 F HA 0.643 5.169 4.527 -0.002 0.000 0.313 41 F C -0.332 175.380 175.800 -0.148 0.000 1.126 41 F CA -0.982 56.958 58.000 -0.100 0.000 0.918 41 F CB 2.360 41.315 39.000 -0.075 0.000 1.199 41 F HN 0.397 nan 8.300 nan 0.000 0.444 42 T N -1.273 113.104 114.554 -0.295 0.000 2.900 42 T HA 0.664 5.012 4.350 -0.003 0.000 0.295 42 T C -1.498 173.032 174.700 -0.285 0.000 1.044 42 T CA -0.738 61.325 62.100 -0.061 0.000 0.995 42 T CB 1.845 70.745 68.868 0.054 0.000 1.072 42 T HN 0.622 nan 8.240 nan 0.000 0.473 43 W N 0.502 121.879 121.300 0.130 0.000 3.127 43 W HA 0.503 5.162 4.660 -0.003 0.000 0.330 43 W C 0.814 177.346 176.519 0.020 0.000 1.187 43 W CA -0.274 57.107 57.345 0.060 0.000 1.198 43 W CB 1.813 31.309 29.460 0.060 0.000 1.408 43 W HN 1.395 nan 8.180 nan 0.000 0.529 44 G N 1.461 110.321 108.800 0.101 0.000 2.569 44 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.259 44 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.259 44 G C -1.489 173.309 174.900 -0.170 0.000 1.263 44 G CA -0.213 44.801 45.100 -0.142 0.000 0.928 44 G HN 0.551 nan 8.290 nan 0.000 0.572 45 Y N 0.131 120.517 120.300 0.144 0.000 2.377 45 Y HA 0.559 5.107 4.550 -0.003 0.000 0.339 45 Y C 1.370 177.378 175.900 0.181 0.000 1.011 45 Y CA -0.316 57.863 58.100 0.132 0.000 1.093 45 Y CB 1.998 40.502 38.460 0.074 0.000 1.201 45 Y HN 0.792 nan 8.280 nan 0.000 0.455 46 A N 0.958 123.992 122.820 0.355 0.000 1.970 46 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 46 A C 0.272 178.070 177.584 0.357 0.000 1.170 46 A CA 1.268 53.464 52.037 0.264 0.000 0.645 46 A CB 0.057 19.138 19.000 0.135 0.000 0.816 46 A HN 0.673 nan 8.150 nan 0.000 0.447 47 D N -0.971 119.633 120.400 0.341 0.000 2.476 47 D HA 0.398 5.036 4.640 -0.003 0.000 0.251 47 D C 0.686 177.064 176.300 0.131 0.000 1.291 47 D CA -0.438 53.766 54.000 0.340 0.000 0.939 47 D CB 0.718 41.695 40.800 0.296 0.000 1.221 47 D HN 0.142 nan 8.370 nan 0.000 0.567 48 I N 2.199 122.845 120.570 0.126 0.000 2.127 48 I HA -0.261 3.907 4.170 -0.003 0.000 0.241 48 I C 2.458 178.442 176.117 -0.221 0.000 1.075 48 I CA 1.407 62.630 61.300 -0.128 0.000 1.334 48 I CB -0.105 37.767 38.000 -0.213 0.000 1.040 48 I HN 0.438 nan 8.210 nan 0.000 0.405 49 A N 0.537 123.292 122.820 -0.108 0.000 1.933 49 A HA -0.195 4.124 4.320 -0.003 0.000 0.218 49 A C 2.131 179.635 177.584 -0.134 0.000 1.175 49 A CA 1.590 53.555 52.037 -0.121 0.000 0.628 49 A CB -0.386 18.551 19.000 -0.105 0.000 0.814 49 A HN 0.375 nan 8.150 nan 0.000 0.444 50 K N -0.707 119.627 120.400 -0.110 0.000 2.410 50 K HA 0.138 4.456 4.320 -0.003 0.000 0.200 50 K C -0.345 176.162 176.600 -0.155 0.000 1.023 50 K CA -0.048 56.187 56.287 -0.087 0.000 1.149 50 K CB 0.156 32.652 32.500 -0.006 0.000 0.859 50 K HN 0.402 nan 8.250 nan 0.000 0.514 51 K N 1.547 121.725 120.400 -0.370 0.000 3.003 51 K HA -0.196 4.123 4.320 -0.003 0.000 0.257 51 K C -0.654 175.810 176.600 -0.226 0.000 0.958 51 K CA 0.597 56.449 56.287 -0.726 0.000 0.707 51 K CB -0.853 31.355 32.500 -0.486 0.000 1.279 51 K HN 0.202 nan 8.250 nan 0.000 0.479 52 Q N 0.508 120.288 119.800 -0.032 0.000 2.307 52 Q HA 0.178 4.516 4.340 -0.003 0.000 0.259 52 Q C -2.111 174.082 176.000 0.323 0.000 0.998 52 Q CA -1.860 54.029 55.803 0.143 0.000 0.923 52 Q CB 0.716 29.525 28.738 0.119 0.000 1.196 52 Q HN 0.162 nan 8.270 nan 0.000 0.416 53 P HA 0.072 nan 4.420 nan 0.000 0.274 53 P C -0.184 177.242 177.300 0.209 0.000 1.231 53 P CA -0.388 62.884 63.100 0.286 0.000 0.790 53 P CB 0.847 32.653 31.700 0.175 0.000 0.951 54 V N 2.595 122.638 119.914 0.215 0.000 2.529 54 V HA 0.145 4.264 4.120 -0.003 0.000 0.292 54 V C 1.281 177.482 176.094 0.179 0.000 1.028 54 V CA 0.743 63.188 62.300 0.243 0.000 1.074 54 V CB -0.102 31.955 31.823 0.389 0.000 0.958 54 V HN 0.830 nan 8.190 nan 0.000 0.481 55 T N 1.626 116.268 114.554 0.147 0.000 2.807 55 T HA 0.358 4.707 4.350 -0.003 0.000 0.277 55 T C 0.553 175.301 174.700 0.080 0.000 1.006 55 T CA -0.721 61.427 62.100 0.081 0.000 1.006 55 T CB 1.526 70.412 68.868 0.030 0.000 1.274 55 T HN 0.425 nan 8.240 nan 0.000 0.569 56 Q N 0.312 120.101 119.800 -0.019 0.000 2.488 56 Q HA -0.029 4.309 4.340 -0.003 0.000 0.211 56 Q C 1.489 177.429 176.000 -0.100 0.000 0.967 56 Q CA 0.734 56.472 55.803 -0.107 0.000 0.926 56 Q CB 0.038 28.602 28.738 -0.289 0.000 0.992 56 Q HN 0.581 nan 8.270 nan 0.000 0.506 57 Q N -1.000 118.753 119.800 -0.079 0.000 2.194 57 Q HA 0.143 4.482 4.340 -0.003 0.000 0.214 57 Q C -0.074 175.894 176.000 -0.052 0.000 0.838 57 Q CA 0.105 55.827 55.803 -0.136 0.000 0.972 57 Q CB 0.280 28.879 28.738 -0.232 0.000 1.131 57 Q HN -0.040 nan 8.270 nan 0.000 0.498 58 T N 2.755 117.327 114.554 0.030 0.000 2.834 58 T HA 0.297 4.646 4.350 -0.003 0.000 0.298 58 T C -0.055 174.653 174.700 0.012 0.000 0.966 58 T CA -0.178 61.920 62.100 -0.003 0.000 1.141 58 T CB 0.371 69.223 68.868 -0.027 0.000 0.905 58 T HN 0.090 nan 8.240 nan 0.000 0.535 59 L N 4.528 125.728 121.223 -0.038 0.000 2.290 59 L HA 0.458 4.797 4.340 -0.003 0.000 0.284 59 L C -0.320 176.521 176.870 -0.049 0.000 1.078 59 L CA 0.076 54.921 54.840 0.008 0.000 0.815 59 L CB 0.150 42.162 42.059 -0.078 0.000 1.162 59 L HN 0.529 nan 8.230 nan 0.000 0.435 60 F N 0.749 120.756 119.950 0.095 0.000 2.492 60 F HA 0.406 4.931 4.527 -0.003 0.000 0.327 60 F C 0.567 176.168 175.800 -0.331 0.000 1.079 60 F CA -0.919 57.094 58.000 0.022 0.000 0.967 60 F CB 1.185 40.337 39.000 0.254 0.000 1.169 60 F HN 0.400 nan 8.300 nan 0.000 0.472 61 E N 2.701 122.393 120.200 -0.846 0.000 2.257 61 E HA 0.130 4.478 4.350 -0.003 0.000 0.278 61 E C 0.521 177.046 176.600 -0.125 0.000 1.049 61 E CA -0.022 56.061 56.400 -0.529 0.000 0.876 61 E CB 0.778 30.066 29.700 -0.687 0.000 1.035 61 E HN 0.625 nan 8.360 nan 0.000 0.419 62 L N 2.924 124.155 121.223 0.013 0.000 2.341 62 L HA 0.035 4.373 4.340 -0.003 0.000 0.214 62 L C 1.501 178.477 176.870 0.176 0.000 1.115 62 L CA 0.566 55.484 54.840 0.131 0.000 0.820 62 L CB -0.806 41.336 42.059 0.138 0.000 0.944 62 L HN 0.918 nan 8.230 nan 0.000 0.452 63 G N 0.415 109.320 108.800 0.175 0.000 2.611 63 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.301 63 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.301 63 G C 0.860 175.916 174.900 0.261 0.000 1.233 63 G CA 0.450 45.690 45.100 0.234 0.000 0.993 63 G HN 0.219 nan 8.290 nan 0.000 0.553 64 S N 0.032 115.881 115.700 0.249 0.000 2.555 64 S HA 0.087 4.556 4.470 -0.003 0.000 0.230 64 S C 2.363 177.101 174.600 0.231 0.000 0.978 64 S CA 1.196 59.559 58.200 0.272 0.000 0.934 64 S CB -0.021 63.367 63.200 0.314 0.000 0.766 64 S HN 0.700 nan 8.310 nan 0.000 0.533 65 V N 1.751 121.790 119.914 0.208 0.000 2.720 65 V HA -0.154 3.965 4.120 -0.003 0.000 0.256 65 V C 2.163 178.384 176.094 0.211 0.000 1.082 65 V CA 1.524 63.930 62.300 0.177 0.000 1.101 65 V CB -0.863 31.090 31.823 0.216 0.000 0.693 65 V HN 0.458 nan 8.190 nan 0.000 0.479 66 S N -0.240 115.614 115.700 0.256 0.000 2.420 66 S HA -0.259 4.209 4.470 -0.003 0.000 0.237 66 S C 1.912 176.681 174.600 0.281 0.000 1.023 66 S CA 1.409 59.794 58.200 0.308 0.000 0.991 66 S CB -0.304 63.008 63.200 0.187 0.000 0.792 66 S HN 0.641 nan 8.310 nan 0.000 0.488 67 K N 0.850 121.366 120.400 0.194 0.000 2.209 67 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 67 K C 2.477 179.111 176.600 0.057 0.000 1.048 67 K CA 1.584 57.965 56.287 0.156 0.000 0.940 67 K CB -0.460 32.153 32.500 0.188 0.000 0.729 67 K HN 0.639 nan 8.250 nan 0.000 0.451 68 T N -1.250 113.236 114.554 -0.113 0.000 2.821 68 T HA -0.103 4.246 4.350 -0.003 0.000 0.267 68 T C 1.739 176.443 174.700 0.007 0.000 1.046 68 T CA 0.823 62.673 62.100 -0.416 0.000 1.139 68 T CB -0.366 67.830 68.868 -1.119 0.000 0.871 68 T HN 0.020 nan 8.240 nan 0.000 0.454 69 F N 2.165 122.170 119.950 0.091 0.000 2.146 69 F HA 0.046 4.571 4.527 -0.003 0.000 0.298 69 F C 3.011 178.854 175.800 0.071 0.000 1.096 69 F CA 1.346 59.346 58.000 -0.001 0.000 1.275 69 F CB -1.111 37.772 39.000 -0.195 0.000 1.008 69 F HN 0.139 nan 8.300 nan 0.000 0.480 70 T N -0.545 114.196 114.554 0.311 0.000 2.746 70 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 70 T C 2.378 177.260 174.700 0.304 0.000 1.039 70 T CA 1.392 63.687 62.100 0.325 0.000 1.142 70 T CB -1.037 68.032 68.868 0.335 0.000 0.866 70 T HN 0.434 nan 8.240 nan 0.000 0.444 71 G N 1.075 110.029 108.800 0.256 0.000 2.446 71 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 71 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 71 G C 1.703 176.764 174.900 0.269 0.000 1.168 71 G CA 0.907 46.157 45.100 0.250 0.000 0.771 71 G HN 0.432 nan 8.290 nan 0.000 0.551 72 V N 0.577 120.656 119.914 0.275 0.000 2.427 72 V HA -0.104 4.014 4.120 -0.003 0.000 0.248 72 V C 2.687 178.893 176.094 0.188 0.000 1.051 72 V CA 1.547 64.016 62.300 0.282 0.000 1.048 72 V CB -0.353 31.736 31.823 0.443 0.000 0.666 72 V HN 0.339 nan 8.190 nan 0.000 0.456 73 L N 1.281 122.583 121.223 0.132 0.000 2.046 73 L HA -0.038 4.301 4.340 -0.003 0.000 0.208 73 L C 2.349 179.214 176.870 -0.008 0.000 1.077 73 L CA 2.423 57.257 54.840 -0.010 0.000 0.747 73 L CB -1.239 40.722 42.059 -0.163 0.000 0.896 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 G N -1.174 107.673 108.800 0.078 0.000 2.418 74 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.217 74 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.217 74 G C 1.528 176.524 174.900 0.159 0.000 1.158 74 G CA 0.584 45.742 45.100 0.098 0.000 0.771 74 G HN 0.590 nan 8.290 nan 0.000 0.545 75 G N 0.609 109.520 108.800 0.186 0.000 2.418 75 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 75 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 75 G C 1.455 176.408 174.900 0.088 0.000 1.158 75 G CA 1.386 46.575 45.100 0.148 0.000 0.771 75 G HN 0.500 nan 8.290 nan 0.000 0.545 76 D N 0.555 120.992 120.400 0.063 0.000 2.117 76 D HA 0.028 4.666 4.640 -0.003 0.000 0.197 76 D C 2.669 178.966 176.300 -0.005 0.000 0.987 76 D CA 1.457 55.471 54.000 0.023 0.000 0.829 76 D CB -0.276 40.525 40.800 0.001 0.000 0.961 76 D HN 0.242 nan 8.370 nan 0.000 0.460 77 A N 0.003 122.807 122.820 -0.027 0.000 1.933 77 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 77 A C 2.327 179.899 177.584 -0.020 0.000 1.175 77 A CA 1.187 53.191 52.037 -0.054 0.000 0.628 77 A CB -0.779 18.150 19.000 -0.119 0.000 0.814 77 A HN 0.382 nan 8.150 nan 0.000 0.444 78 I N -0.081 120.498 120.570 0.015 0.000 2.179 78 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 78 I C 2.946 179.083 176.117 0.034 0.000 1.088 78 I CA 1.176 62.500 61.300 0.040 0.000 1.357 78 I CB -0.373 37.673 38.000 0.077 0.000 1.051 78 I HN 0.329 nan 8.210 nan 0.000 0.409 79 A N 0.703 123.543 122.820 0.032 0.000 1.978 79 A HA -0.192 4.127 4.320 -0.003 0.000 0.220 79 A C 2.336 179.928 177.584 0.012 0.000 1.170 79 A CA 1.489 53.541 52.037 0.024 0.000 0.636 79 A CB -0.591 18.424 19.000 0.024 0.000 0.810 79 A HN 0.354 nan 8.150 nan 0.000 0.448 80 R N -1.474 119.028 120.500 0.003 0.000 2.307 80 R HA 0.130 4.468 4.340 -0.003 0.000 0.199 80 R C 1.333 177.635 176.300 0.004 0.000 1.000 80 R CA 0.538 56.635 56.100 -0.004 0.000 1.023 80 R CB -0.217 30.071 30.300 -0.020 0.000 0.908 80 R HN 0.710 nan 8.270 nan 0.000 0.473 81 G N 1.044 109.852 108.800 0.014 0.000 2.153 81 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.252 81 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.252 81 G C 0.504 175.424 174.900 0.033 0.000 0.994 81 G CA 0.615 45.731 45.100 0.026 0.000 0.698 81 G HN 0.456 nan 8.290 nan 0.000 0.521 82 E N -0.668 119.543 120.200 0.018 0.000 2.122 82 E HA 0.244 4.593 4.350 -0.003 0.000 0.190 82 E C 1.527 178.157 176.600 0.049 0.000 0.977 82 E CA 1.111 57.523 56.400 0.021 0.000 0.820 82 E CB 0.204 29.889 29.700 -0.025 0.000 0.770 82 E HN 0.900 nan 8.360 nan 0.000 0.462 83 I N -2.368 118.205 120.570 0.006 0.000 3.042 83 I HA 0.502 4.671 4.170 -0.003 0.000 0.310 83 I C -1.215 174.948 176.117 0.076 0.000 1.117 83 I CA -1.238 60.059 61.300 -0.005 0.000 1.003 83 I CB 2.258 40.078 38.000 -0.299 0.000 1.228 83 I HN -0.353 nan 8.210 nan 0.000 0.443 84 K N 2.906 123.398 120.400 0.153 0.000 2.427 84 K HA 0.497 4.816 4.320 -0.003 0.000 0.252 84 K C 0.049 176.732 176.600 0.139 0.000 0.931 84 K CA -0.742 55.625 56.287 0.133 0.000 0.793 84 K CB 2.832 35.412 32.500 0.134 0.000 1.211 84 K HN 0.622 nan 8.250 nan 0.000 0.426 85 L N 1.061 122.342 121.223 0.097 0.000 2.275 85 L HA -0.153 4.185 4.340 -0.003 0.000 0.215 85 L C 1.973 178.869 176.870 0.044 0.000 1.119 85 L CA 1.213 56.087 54.840 0.058 0.000 0.790 85 L CB -0.267 41.776 42.059 -0.026 0.000 0.919 85 L HN 0.708 nan 8.230 nan 0.000 0.443 86 S N -2.557 113.182 115.700 0.065 0.000 2.522 86 S HA -0.014 4.454 4.470 -0.003 0.000 0.227 86 S C 0.596 175.254 174.600 0.097 0.000 0.986 86 S CA -0.167 58.068 58.200 0.058 0.000 0.929 86 S CB -0.349 62.885 63.200 0.056 0.000 0.769 86 S HN 0.226 nan 8.310 nan 0.000 0.529 87 D N 3.796 124.291 120.400 0.157 0.000 2.382 87 D HA 0.347 4.986 4.640 -0.003 0.000 0.245 87 D C -2.611 173.818 176.300 0.215 0.000 1.120 87 D CA -1.730 52.388 54.000 0.197 0.000 0.890 87 D CB 0.651 41.651 40.800 0.333 0.000 1.201 87 D HN 0.137 nan 8.370 nan 0.000 0.433 88 P HA 0.000 nan 4.420 nan 0.000 0.266 88 P C 0.794 178.230 177.300 0.226 0.000 1.195 88 P CA 0.073 63.279 63.100 0.178 0.000 0.768 88 P CB 0.517 32.281 31.700 0.106 0.000 0.838 89 T N 0.919 115.638 114.554 0.275 0.000 2.759 89 T HA -0.143 4.205 4.350 -0.003 0.000 0.269 89 T C 1.544 176.354 174.700 0.183 0.000 1.042 89 T CA 2.048 64.309 62.100 0.267 0.000 1.140 89 T CB -0.828 68.195 68.868 0.259 0.000 0.864 89 T HN 0.486 nan 8.240 nan 0.000 0.455 90 T N 1.478 116.091 114.554 0.098 0.000 2.881 90 T HA -0.060 4.288 4.350 -0.003 0.000 0.270 90 T C 1.870 176.562 174.700 -0.014 0.000 1.068 90 T CA 1.038 63.148 62.100 0.017 0.000 1.131 90 T CB -0.151 68.717 68.868 -0.000 0.000 0.871 90 T HN 0.451 nan 8.240 nan 0.000 0.479 91 K N 0.452 120.793 120.400 -0.099 0.000 2.074 91 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 91 K C 1.299 177.661 176.600 -0.395 0.000 1.048 91 K CA 1.672 57.752 56.287 -0.346 0.000 0.926 91 K CB -0.179 31.933 32.500 -0.645 0.000 0.713 91 K HN 0.481 nan 8.250 nan 0.000 0.444 92 Y N -2.797 117.538 120.300 0.059 0.000 2.462 92 Y HA 0.115 4.664 4.550 -0.003 0.000 0.261 92 Y C 0.228 176.186 175.900 0.097 0.000 1.146 92 Y CA -0.664 57.460 58.100 0.040 0.000 1.283 92 Y CB 0.467 38.924 38.460 -0.006 0.000 1.090 92 Y HN 0.134 nan 8.280 nan 0.000 0.526 93 W N 2.682 123.980 121.300 -0.004 0.000 2.291 93 W HA 0.414 5.073 4.660 -0.002 0.000 0.288 93 W C -2.529 173.935 176.519 -0.091 0.000 0.976 93 W CA -3.833 53.470 57.345 -0.070 0.000 1.744 93 W CB 1.071 30.444 29.460 -0.146 0.000 1.815 93 W HN -0.097 nan 8.180 nan 0.000 0.396 94 P HA -0.218 nan 4.420 nan 0.000 0.218 94 P C 1.083 178.329 177.300 -0.090 0.000 1.148 94 P CA 2.018 65.123 63.100 0.009 0.000 0.822 94 P CB 0.523 32.242 31.700 0.032 0.000 0.784 95 E N -1.098 119.021 120.200 -0.135 0.000 2.409 95 E HA -0.059 4.289 4.350 -0.003 0.000 0.198 95 E C 0.600 176.915 176.600 -0.474 0.000 1.024 95 E CA 0.276 56.526 56.400 -0.250 0.000 0.861 95 E CB -0.741 28.860 29.700 -0.165 0.000 0.788 95 E HN 0.138 nan 8.360 nan 0.000 0.521 96 L N 1.625 122.430 121.223 -0.697 0.000 2.395 96 L HA 0.110 4.449 4.340 -0.003 0.000 0.268 96 L C 0.684 177.330 176.870 -0.373 0.000 1.223 96 L CA 0.414 54.798 54.840 -0.759 0.000 1.093 96 L CB -0.143 41.263 42.059 -1.089 0.000 1.349 96 L HN 0.045 nan 8.230 nan 0.000 0.427 97 T N -0.375 114.044 114.554 -0.225 0.000 3.022 97 T HA 0.373 4.722 4.350 -0.003 0.000 0.250 97 T C 0.914 175.620 174.700 0.009 0.000 1.060 97 T CA 0.239 62.289 62.100 -0.083 0.000 1.013 97 T CB 0.048 68.873 68.868 -0.070 0.000 0.982 97 T HN 0.517 nan 8.240 nan 0.000 0.508 98 A N 2.950 125.801 122.820 0.052 0.000 2.540 98 A HA 0.259 4.577 4.320 -0.003 0.000 0.239 98 A C 1.702 179.406 177.584 0.200 0.000 1.061 98 A CA 0.007 52.129 52.037 0.143 0.000 0.758 98 A CB 0.211 19.342 19.000 0.219 0.000 0.991 98 A HN 0.645 nan 8.150 nan 0.000 0.502 99 K N 2.102 122.566 120.400 0.107 0.000 2.152 99 K HA -0.239 4.079 4.320 -0.003 0.000 0.206 99 K C 1.457 178.105 176.600 0.079 0.000 1.048 99 K CA 1.578 57.914 56.287 0.081 0.000 0.933 99 K CB -0.138 32.380 32.500 0.030 0.000 0.721 99 K HN 0.830 nan 8.250 nan 0.000 0.447 100 Q N 0.344 120.162 119.800 0.031 0.000 2.439 100 Q HA -0.161 4.177 4.340 -0.003 0.000 0.211 100 Q C 0.743 176.682 176.000 -0.101 0.000 0.978 100 Q CA 1.164 56.902 55.803 -0.108 0.000 0.897 100 Q CB -0.399 28.167 28.738 -0.287 0.000 0.956 100 Q HN 0.613 nan 8.270 nan 0.000 0.483 101 W N 1.744 123.096 121.300 0.086 0.000 3.197 101 W HA 0.208 4.867 4.660 -0.002 0.000 0.274 101 W C -0.132 176.454 176.519 0.113 0.000 1.297 101 W CA -0.593 56.833 57.345 0.135 0.000 1.662 101 W CB 0.220 29.744 29.460 0.107 0.000 1.106 101 W HN 0.088 nan 8.180 nan 0.000 0.663 102 N N 0.553 119.402 118.700 0.248 0.000 2.431 102 N HA 0.312 5.050 4.740 -0.003 0.000 0.265 102 N C 0.926 176.537 175.510 0.169 0.000 1.184 102 N CA 0.989 54.148 53.050 0.182 0.000 0.943 102 N CB 0.526 39.084 38.487 0.118 0.000 1.080 102 N HN 0.143 nan 8.380 nan 0.000 0.477 103 G N 2.228 111.148 108.800 0.200 0.000 2.132 103 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.234 103 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.234 103 G C -0.000 175.088 174.900 0.314 0.000 0.989 103 G CA -0.484 44.748 45.100 0.221 0.000 0.676 103 G HN 0.537 nan 8.290 nan 0.000 0.522 104 I N 2.640 123.424 120.570 0.356 0.000 2.297 104 I HA 0.356 4.524 4.170 -0.003 0.000 0.291 104 I C 1.151 177.570 176.117 0.503 0.000 1.033 104 I CA -0.010 61.586 61.300 0.494 0.000 1.253 104 I CB 1.048 39.308 38.000 0.433 0.000 1.396 104 I HN 0.293 nan 8.210 nan 0.000 0.476 105 T N 2.896 117.749 114.554 0.497 0.000 2.912 105 T HA 0.442 4.791 4.350 -0.003 0.000 0.280 105 T C 1.271 176.083 174.700 0.188 0.000 0.989 105 T CA -0.843 61.382 62.100 0.209 0.000 0.995 105 T CB 1.526 70.382 68.868 -0.020 0.000 1.077 105 T HN 0.405 nan 8.240 nan 0.000 0.531 106 L N 0.348 121.679 121.223 0.180 0.000 2.079 106 L HA -0.039 4.299 4.340 -0.003 0.000 0.210 106 L C 2.575 179.444 176.870 -0.002 0.000 1.081 106 L CA 0.989 55.951 54.840 0.204 0.000 0.752 106 L CB -0.793 41.428 42.059 0.270 0.000 0.896 106 L HN 0.623 nan 8.230 nan 0.000 0.433 107 L N -0.300 120.858 121.223 -0.108 0.000 2.013 107 L HA -0.278 4.061 4.340 -0.003 0.000 0.212 107 L C 2.396 179.204 176.870 -0.103 0.000 1.073 107 L CA 1.988 56.693 54.840 -0.224 0.000 0.753 107 L CB -0.623 41.314 42.059 -0.204 0.000 0.890 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 H N -1.093 118.035 119.070 0.096 0.000 2.319 108 H HA -0.152 4.402 4.556 -0.002 0.000 0.299 108 H C 2.240 177.567 175.328 -0.001 0.000 1.092 108 H CA 1.692 57.794 56.048 0.089 0.000 1.302 108 H CB -0.180 29.664 29.762 0.137 0.000 1.373 108 H HN 0.327 nan 8.280 nan 0.000 0.497 109 L N 0.142 121.449 121.223 0.140 0.000 2.017 109 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 109 L C 2.852 179.642 176.870 -0.133 0.000 1.073 109 L CA 0.874 55.763 54.840 0.082 0.000 0.745 109 L CB -0.515 41.660 42.059 0.195 0.000 0.894 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 A N -0.226 122.334 122.820 -0.434 0.000 1.972 110 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 110 A C 2.096 179.253 177.584 -0.710 0.000 1.169 110 A CA 2.062 53.584 52.037 -0.859 0.000 0.635 110 A CB -0.679 17.354 19.000 -1.610 0.000 0.810 110 A HN 0.523 nan 8.150 nan 0.000 0.446 111 T N -6.283 107.968 114.554 -0.506 0.000 3.174 111 T HA 0.330 4.678 4.350 -0.003 0.000 0.269 111 T C 0.173 174.640 174.700 -0.389 0.000 1.017 111 T CA 0.166 61.998 62.100 -0.447 0.000 0.899 111 T CB -0.570 68.339 68.868 0.067 0.000 1.077 111 T HN 0.680 nan 8.240 nan 0.000 0.552 112 Y N 0.920 121.200 120.300 -0.033 0.000 4.177 112 Y HA -0.254 4.294 4.550 -0.002 0.000 0.227 112 Y C 1.176 177.031 175.900 -0.074 0.000 1.154 112 Y CA 0.534 58.612 58.100 -0.038 0.000 1.887 112 Y CB -3.171 35.275 38.460 -0.022 0.000 1.594 112 Y HN 0.613 nan 8.280 nan 0.000 0.668 113 T N -4.597 109.944 114.554 -0.022 0.000 3.182 113 T HA 0.685 5.034 4.350 -0.003 0.000 0.277 113 T C 1.488 176.131 174.700 -0.095 0.000 1.013 113 T CA 0.172 62.168 62.100 -0.174 0.000 0.900 113 T CB 0.570 69.084 68.868 -0.590 0.000 1.098 113 T HN 0.491 nan 8.240 nan 0.000 0.543 114 A N 1.491 124.329 122.820 0.030 0.000 2.067 114 A HA 0.547 4.866 4.320 -0.003 0.000 0.219 114 A C 1.892 179.540 177.584 0.107 0.000 1.158 114 A CA 0.753 52.801 52.037 0.018 0.000 0.661 114 A CB -0.827 18.190 19.000 0.029 0.000 0.801 114 A HN 1.501 nan 8.150 nan 0.000 0.452 115 G N -3.146 105.796 108.800 0.236 0.000 2.245 115 G HA2 0.423 4.382 3.960 -0.003 0.000 0.116 115 G HA3 0.423 4.382 3.960 -0.003 0.000 0.116 115 G C 0.954 176.185 174.900 0.551 0.000 1.054 115 G CA 0.334 45.681 45.100 0.412 0.000 0.728 115 G HN 1.986 nan 8.290 nan 0.000 0.483 116 G N -0.872 108.271 108.800 0.572 0.000 2.167 116 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.194 116 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.194 116 G C 0.424 175.589 174.900 0.441 0.000 1.027 116 G CA -0.035 45.347 45.100 0.471 0.000 0.717 116 G HN 1.279 nan 8.290 nan 0.000 0.501 117 L N 1.951 123.292 121.223 0.196 0.000 2.540 117 L HA 0.238 4.577 4.340 -0.003 0.000 0.276 117 L C -0.848 176.085 176.870 0.106 0.000 1.212 117 L CA -1.191 53.564 54.840 -0.143 0.000 0.893 117 L CB 0.388 42.264 42.059 -0.305 0.000 1.138 117 L HN 0.104 nan 8.230 nan 0.000 0.491 118 P HA -0.036 nan 4.420 nan 0.000 0.272 118 P C 0.558 177.929 177.300 0.118 0.000 1.223 118 P CA -0.532 62.671 63.100 0.173 0.000 0.784 118 P CB 1.014 32.842 31.700 0.213 0.000 0.923 119 L N 0.786 122.069 121.223 0.100 0.000 2.021 119 L HA -0.174 4.165 4.340 -0.003 0.000 0.215 119 L C 0.839 177.740 176.870 0.051 0.000 1.074 119 L CA 2.088 56.971 54.840 0.073 0.000 0.760 119 L CB -0.687 41.425 42.059 0.088 0.000 0.889 119 L HN 0.362 nan 8.230 nan 0.000 0.433 120 Q N -0.377 119.446 119.800 0.039 0.000 2.342 120 Q HA 0.398 4.736 4.340 -0.003 0.000 0.267 120 Q C -0.753 175.213 176.000 -0.058 0.000 1.038 120 Q CA -0.855 54.951 55.803 0.004 0.000 0.832 120 Q CB 1.941 30.671 28.738 -0.013 0.000 1.323 120 Q HN -0.035 nan 8.270 nan 0.000 0.448 121 V N 3.428 123.271 119.914 -0.119 0.000 2.585 121 V HA 0.097 4.216 4.120 -0.003 0.000 0.296 121 V C -1.922 173.982 176.094 -0.317 0.000 1.035 121 V CA -1.058 61.012 62.300 -0.383 0.000 1.084 121 V CB 0.021 31.650 31.823 -0.323 0.000 0.953 121 V HN 0.603 nan 8.190 nan 0.000 0.483 122 P HA 0.002 nan 4.420 nan 0.000 0.264 122 P C 0.496 177.708 177.300 -0.148 0.000 1.179 122 P CA 0.057 63.027 63.100 -0.216 0.000 0.763 122 P CB 0.414 31.990 31.700 -0.206 0.000 0.806 123 D N 2.247 122.603 120.400 -0.073 0.000 2.172 123 D HA -0.197 4.441 4.640 -0.003 0.000 0.196 123 D C 1.161 177.440 176.300 -0.034 0.000 0.999 123 D CA 1.666 55.643 54.000 -0.038 0.000 0.856 123 D CB -0.187 40.603 40.800 -0.016 0.000 0.934 123 D HN 0.526 nan 8.370 nan 0.000 0.453 124 E N 0.027 120.205 120.200 -0.037 0.000 2.371 124 E HA 0.046 4.395 4.350 -0.003 0.000 0.194 124 E C 0.290 176.876 176.600 -0.023 0.000 1.012 124 E CA -0.100 56.289 56.400 -0.019 0.000 0.860 124 E CB 0.342 30.039 29.700 -0.005 0.000 0.811 124 E HN 0.029 nan 8.360 nan 0.000 0.502 125 V N 1.851 121.728 119.914 -0.061 0.000 2.485 125 V HA 0.003 4.122 4.120 -0.003 0.000 0.287 125 V C 1.035 177.110 176.094 -0.032 0.000 1.022 125 V CA 0.678 62.943 62.300 -0.059 0.000 1.067 125 V CB 1.105 32.830 31.823 -0.162 0.000 0.967 125 V HN 0.129 nan 8.190 nan 0.000 0.479 126 K N 3.495 123.895 120.400 -0.001 0.000 2.638 126 K HA 0.178 4.497 4.320 -0.003 0.000 0.207 126 K C 1.101 177.710 176.600 0.015 0.000 1.429 126 K CA 0.495 56.785 56.287 0.004 0.000 0.957 126 K CB 0.550 33.055 32.500 0.009 0.000 1.733 126 K HN 0.729 nan 8.250 nan 0.000 0.474 127 S N -0.088 115.630 115.700 0.031 0.000 2.634 127 S HA 0.155 4.623 4.470 -0.003 0.000 0.261 127 S C 0.913 175.551 174.600 0.065 0.000 1.271 127 S CA -0.186 58.037 58.200 0.038 0.000 0.985 127 S CB 1.482 64.707 63.200 0.042 0.000 0.968 127 S HN 0.233 nan 8.310 nan 0.000 0.568 128 S N 1.191 116.928 115.700 0.062 0.000 2.399 128 S HA -0.127 4.342 4.470 -0.003 0.000 0.231 128 S C 2.269 176.978 174.600 0.181 0.000 1.022 128 S CA 1.421 59.679 58.200 0.098 0.000 0.983 128 S CB -0.780 62.457 63.200 0.061 0.000 0.803 128 S HN 0.917 nan 8.310 nan 0.000 0.480 129 S N 1.942 117.724 115.700 0.137 0.000 2.371 129 S HA -0.117 4.351 4.470 -0.003 0.000 0.224 129 S C 1.369 176.060 174.600 0.151 0.000 1.029 129 S CA 1.063 59.347 58.200 0.140 0.000 0.978 129 S CB -0.511 62.744 63.200 0.093 0.000 0.833 129 S HN 0.304 nan 8.310 nan 0.000 0.466 130 D N 1.969 122.447 120.400 0.130 0.000 2.104 130 D HA -0.016 4.622 4.640 -0.003 0.000 0.194 130 D C 1.996 178.417 176.300 0.201 0.000 0.994 130 D CA 1.025 55.103 54.000 0.129 0.000 0.830 130 D CB -0.505 40.343 40.800 0.080 0.000 0.959 130 D HN 0.354 nan 8.370 nan 0.000 0.452 131 L N 0.077 121.448 121.223 0.247 0.000 2.017 131 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 131 L C 2.425 179.667 176.870 0.621 0.000 1.073 131 L CA 0.512 55.602 54.840 0.416 0.000 0.745 131 L CB -0.305 41.994 42.059 0.400 0.000 0.894 131 L HN 0.086 nan 8.230 nan 0.000 0.432 132 L N -0.005 121.539 121.223 0.535 0.000 2.012 132 L HA -0.239 4.100 4.340 -0.003 0.000 0.210 132 L C 2.693 179.656 176.870 0.154 0.000 1.073 132 L CA 1.792 56.813 54.840 0.302 0.000 0.748 132 L CB -0.480 41.700 42.059 0.202 0.000 0.891 132 L HN 0.085 nan 8.230 nan 0.000 0.431 133 R N -1.583 119.021 120.500 0.174 0.000 2.083 133 R HA -0.210 4.128 4.340 -0.003 0.000 0.237 133 R C 2.244 178.647 176.300 0.172 0.000 1.137 133 R CA 1.861 58.043 56.100 0.136 0.000 0.951 133 R CB -0.784 29.591 30.300 0.126 0.000 0.851 133 R HN 0.426 nan 8.270 nan 0.000 0.434 134 F N 0.543 120.535 119.950 0.070 0.000 2.065 134 F HA -0.280 4.246 4.527 -0.003 0.000 0.298 134 F C 1.712 177.558 175.800 0.077 0.000 1.112 134 F CA 1.517 59.519 58.000 0.003 0.000 1.212 134 F CB -0.519 38.389 39.000 -0.153 0.000 0.975 134 F HN -0.046 nan 8.300 nan 0.000 0.476 135 Y N 0.412 120.738 120.300 0.042 0.000 2.242 135 Y HA -0.154 4.394 4.550 -0.002 0.000 0.291 135 Y C 2.626 178.692 175.900 0.277 0.000 1.137 135 Y CA 1.438 59.594 58.100 0.094 0.000 1.181 135 Y CB -0.923 37.621 38.460 0.141 0.000 0.989 135 Y HN 0.143 nan 8.280 nan 0.000 0.527 136 Q N 0.094 120.015 119.800 0.201 0.000 2.170 136 Q HA -0.170 4.168 4.340 -0.003 0.000 0.203 136 Q C 1.317 177.422 176.000 0.175 0.000 0.976 136 Q CA 1.419 57.316 55.803 0.156 0.000 0.858 136 Q CB -0.478 28.264 28.738 0.007 0.000 0.907 136 Q HN 0.671 nan 8.270 nan 0.000 0.433 137 N N -0.947 117.820 118.700 0.112 0.000 2.392 137 N HA -0.049 4.689 4.740 -0.003 0.000 0.177 137 N C -0.047 175.472 175.510 0.015 0.000 1.066 137 N CA -0.382 52.698 53.050 0.049 0.000 0.895 137 N CB 0.158 38.670 38.487 0.041 0.000 0.988 137 N HN 0.163 nan 8.380 nan 0.000 0.457 138 W N 3.126 124.315 121.300 -0.185 0.000 2.322 138 W HA 0.044 4.702 4.660 -0.002 0.000 0.328 138 W C -0.597 175.800 176.519 -0.203 0.000 1.395 138 W CA 0.017 57.202 57.345 -0.266 0.000 1.267 138 W CB 0.506 29.737 29.460 -0.382 0.000 1.259 138 W HN -0.049 nan 8.180 nan 0.000 0.560 139 Q N 8.626 127.854 119.800 -0.952 0.000 2.333 139 Q HA 0.321 4.659 4.340 -0.003 0.000 0.265 139 Q C -2.023 173.104 176.000 -1.455 0.000 0.989 139 Q CA -2.038 53.143 55.803 -1.038 0.000 0.842 139 Q CB 1.363 29.782 28.738 -0.531 0.000 1.262 139 Q HN 0.402 nan 8.270 nan 0.000 0.451 140 P HA 0.092 nan 4.420 nan 0.000 0.271 140 P C -0.237 176.663 177.300 -0.667 0.000 1.218 140 P CA 0.030 62.441 63.100 -1.149 0.000 0.780 140 P CB 0.960 32.173 31.700 -0.812 0.000 0.901 141 A N 2.440 124.886 122.820 -0.624 0.000 2.030 141 A HA 0.135 4.454 4.320 -0.003 0.000 0.215 141 A C 0.400 177.336 177.584 -1.080 0.000 1.164 141 A CA 0.578 52.014 52.037 -1.002 0.000 0.697 141 A CB -0.159 17.871 19.000 -1.617 0.000 0.827 141 A HN 0.596 nan 8.150 nan 0.000 0.457 142 W N -2.694 118.557 121.300 -0.083 0.000 3.047 142 W HA 0.644 5.303 4.660 -0.003 0.000 0.341 142 W C -0.001 176.460 176.519 -0.097 0.000 1.225 142 W CA -1.265 56.034 57.345 -0.077 0.000 1.150 142 W CB 0.938 30.366 29.460 -0.053 0.000 1.470 142 W HN 0.128 nan 8.180 nan 0.000 0.578 143 A N 2.212 125.122 122.820 0.150 0.000 2.406 143 A HA 0.511 4.829 4.320 -0.003 0.000 0.243 143 A C -2.247 175.342 177.584 0.007 0.000 1.082 143 A CA -0.767 51.295 52.037 0.042 0.000 0.786 143 A CB -0.770 18.253 19.000 0.038 0.000 1.029 143 A HN 0.138 nan 8.150 nan 0.000 0.495 144 P HA 0.282 nan 4.420 nan 0.000 0.268 144 P C 0.801 177.944 177.300 -0.263 0.000 1.205 144 P CA 1.658 64.573 63.100 -0.309 0.000 0.771 144 P CB 0.538 32.000 31.700 -0.397 0.000 0.858 145 G N 1.807 110.386 108.800 -0.369 0.000 2.198 145 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.260 145 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.260 145 G C 0.680 175.504 174.900 -0.125 0.000 1.025 145 G CA 0.749 45.786 45.100 -0.105 0.000 0.769 145 G HN 0.663 nan 8.290 nan 0.000 0.507 146 T N -4.944 109.501 114.554 -0.181 0.000 3.019 146 T HA 0.422 4.771 4.350 -0.003 0.000 0.247 146 T C 0.596 175.133 174.700 -0.272 0.000 0.992 146 T CA 0.807 62.822 62.100 -0.141 0.000 1.036 146 T CB 0.601 69.431 68.868 -0.064 0.000 1.063 146 T HN 0.289 nan 8.240 nan 0.000 0.476 147 Q N 0.961 120.550 119.800 -0.352 0.000 2.347 147 Q HA 0.462 4.801 4.340 -0.003 0.000 0.271 147 Q C -1.340 174.445 176.000 -0.359 0.000 1.064 147 Q CA -0.501 55.012 55.803 -0.483 0.000 0.800 147 Q CB 3.114 31.250 28.738 -1.002 0.000 1.304 147 Q HN 0.359 nan 8.270 nan 0.000 0.438 148 R N 2.399 122.723 120.500 -0.293 0.000 2.207 148 R HA 0.450 4.789 4.340 -0.003 0.000 0.334 148 R C -1.130 175.141 176.300 -0.049 0.000 1.013 148 R CA -0.506 55.514 56.100 -0.133 0.000 0.858 148 R CB 0.342 30.603 30.300 -0.065 0.000 1.094 148 R HN 0.439 nan 8.270 nan 0.000 0.457 149 L N 6.298 127.562 121.223 0.068 0.000 2.388 149 L HA 0.246 4.585 4.340 -0.003 0.000 0.267 149 L C -1.265 175.650 176.870 0.075 0.000 0.995 149 L CA -0.740 54.169 54.840 0.115 0.000 0.864 149 L CB 0.853 43.064 42.059 0.253 0.000 1.216 149 L HN 0.575 nan 8.230 nan 0.000 0.430 150 Y N 4.739 124.914 120.300 -0.208 0.000 2.881 150 Y HA 0.316 4.865 4.550 -0.003 0.000 0.335 150 Y C 0.062 175.762 175.900 -0.334 0.000 1.263 150 Y CA 0.978 58.705 58.100 -0.622 0.000 1.572 150 Y CB 0.338 38.509 38.460 -0.482 0.000 1.237 150 Y HN 0.792 nan 8.280 nan 0.000 0.568 151 A N 5.715 128.077 122.820 -0.763 0.000 2.513 151 A HA 0.301 4.620 4.320 -0.003 0.000 0.296 151 A C -0.062 177.418 177.584 -0.172 0.000 1.052 151 A CA -0.893 50.998 52.037 -0.242 0.000 0.714 151 A CB 0.857 19.867 19.000 0.016 0.000 1.279 151 A HN 0.772 nan 8.150 nan 0.000 0.397 152 N N 1.135 119.793 118.700 -0.070 0.000 2.188 152 N HA -0.145 4.593 4.740 -0.003 0.000 0.184 152 N C 2.002 177.581 175.510 0.114 0.000 1.018 152 N CA 1.921 55.004 53.050 0.056 0.000 0.858 152 N CB -0.114 38.462 38.487 0.149 0.000 0.989 152 N HN 0.845 nan 8.380 nan 0.000 0.426 153 S N -0.907 114.874 115.700 0.134 0.000 2.474 153 S HA 0.030 4.498 4.470 -0.003 0.000 0.235 153 S C 2.027 176.804 174.600 0.295 0.000 0.997 153 S CA 0.914 59.262 58.200 0.247 0.000 0.949 153 S CB -0.015 63.342 63.200 0.261 0.000 0.766 153 S HN 0.176 nan 8.310 nan 0.000 0.517 154 S N 1.181 116.999 115.700 0.196 0.000 2.324 154 S HA 0.262 4.730 4.470 -0.003 0.000 0.210 154 S C 1.623 176.312 174.600 0.149 0.000 1.027 154 S CA 0.469 58.775 58.200 0.177 0.000 0.945 154 S CB -0.552 62.770 63.200 0.203 0.000 0.908 154 S HN 0.555 nan 8.310 nan 0.000 0.496 155 I N 1.284 121.941 120.570 0.144 0.000 2.493 155 I HA -0.015 4.153 4.170 -0.003 0.000 0.254 155 I C 2.104 178.299 176.117 0.131 0.000 1.160 155 I CA 1.142 62.515 61.300 0.120 0.000 1.445 155 I CB -0.563 37.491 38.000 0.089 0.000 1.086 155 I HN 0.478 nan 8.210 nan 0.000 0.433 156 G N 0.957 109.802 108.800 0.075 0.000 2.418 156 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 156 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 156 G C 1.531 176.383 174.900 -0.080 0.000 1.158 156 G CA 0.861 45.940 45.100 -0.035 0.000 0.771 156 G HN 0.375 nan 8.290 nan 0.000 0.545 157 L N -0.210 121.015 121.223 0.003 0.000 2.056 157 L HA 0.128 4.467 4.340 -0.003 0.000 0.207 157 L C 2.432 179.251 176.870 -0.085 0.000 1.078 157 L CA 1.488 56.265 54.840 -0.104 0.000 0.749 157 L CB -0.793 41.154 42.059 -0.186 0.000 0.901 157 L HN 0.231 nan 8.230 nan 0.000 0.433 158 F N 0.477 120.362 119.950 -0.108 0.000 2.065 158 F HA -0.147 4.379 4.527 -0.003 0.000 0.298 158 F C 2.201 177.939 175.800 -0.104 0.000 1.112 158 F CA 1.932 59.873 58.000 -0.098 0.000 1.212 158 F CB -1.086 37.867 39.000 -0.078 0.000 0.975 158 F HN 0.128 nan 8.300 nan 0.000 0.476 159 G N -0.354 108.313 108.800 -0.222 0.000 2.446 159 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 159 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 159 G C 1.829 176.583 174.900 -0.243 0.000 1.168 159 G CA 1.086 46.044 45.100 -0.236 0.000 0.771 159 G HN 0.682 nan 8.290 nan 0.000 0.551 160 A N 0.409 123.021 122.820 -0.347 0.000 1.902 160 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 160 A C 2.438 179.847 177.584 -0.293 0.000 1.181 160 A CA 1.337 53.188 52.037 -0.309 0.000 0.623 160 A CB -0.349 18.429 19.000 -0.371 0.000 0.818 160 A HN 0.365 nan 8.150 nan 0.000 0.443 161 L N -1.087 119.933 121.223 -0.338 0.000 2.179 161 L HA -0.061 4.278 4.340 -0.003 0.000 0.208 161 L C 3.010 179.636 176.870 -0.407 0.000 1.096 161 L CA 0.737 55.387 54.840 -0.317 0.000 0.779 161 L CB -0.559 41.365 42.059 -0.224 0.000 0.922 161 L HN 0.412 nan 8.230 nan 0.000 0.443 162 A N 0.425 122.919 122.820 -0.544 0.000 1.978 162 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 162 A C 2.139 179.505 177.584 -0.363 0.000 1.170 162 A CA 1.990 53.670 52.037 -0.594 0.000 0.636 162 A CB -0.725 17.771 19.000 -0.840 0.000 0.810 162 A HN 0.356 nan 8.150 nan 0.000 0.448 163 V N -3.969 115.794 119.914 -0.252 0.000 3.649 163 V HA 0.143 4.261 4.120 -0.003 0.000 0.275 163 V C 1.807 177.820 176.094 -0.136 0.000 1.281 163 V CA 1.327 63.523 62.300 -0.174 0.000 1.143 163 V CB -0.349 31.399 31.823 -0.125 0.000 0.892 163 V HN 0.195 nan 8.190 nan 0.000 0.441 164 K N 2.014 122.328 120.400 -0.142 0.000 2.020 164 K HA -0.032 4.286 4.320 -0.003 0.000 0.212 164 K C 0.035 176.617 176.600 -0.029 0.000 1.050 164 K CA 2.442 58.683 56.287 -0.077 0.000 0.929 164 K CB -1.809 30.667 32.500 -0.040 0.000 0.714 164 K HN 0.484 nan 8.250 nan 0.000 0.443 165 P HA -0.133 nan 4.420 nan 0.000 0.218 165 P C 1.099 178.389 177.300 -0.016 0.000 1.148 165 P CA 1.550 64.663 63.100 0.022 0.000 0.822 165 P CB -0.083 31.647 31.700 0.050 0.000 0.784 166 S N -1.267 114.403 115.700 -0.050 0.000 2.419 166 S HA -0.006 4.462 4.470 -0.003 0.000 0.233 166 S C 1.948 176.516 174.600 -0.053 0.000 1.016 166 S CA 1.275 59.440 58.200 -0.059 0.000 0.974 166 S CB -1.593 61.553 63.200 -0.090 0.000 0.786 166 S HN 0.311 nan 8.310 nan 0.000 0.492 167 G N 0.607 109.377 108.800 -0.051 0.000 2.205 167 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.261 167 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.261 167 G C 0.008 174.875 174.900 -0.055 0.000 0.980 167 G CA 0.472 45.545 45.100 -0.045 0.000 0.632 167 G HN 0.595 nan 8.290 nan 0.000 0.533 168 L N 1.783 122.963 121.223 -0.072 0.000 2.418 168 L HA 0.560 4.899 4.340 -0.003 0.000 0.265 168 L C 1.515 178.337 176.870 -0.080 0.000 1.143 168 L CA -0.173 54.617 54.840 -0.083 0.000 0.809 168 L CB 1.246 43.238 42.059 -0.112 0.000 1.124 168 L HN 0.405 nan 8.230 nan 0.000 0.456 169 S N 0.700 116.359 115.700 -0.069 0.000 2.584 169 S HA 0.028 4.497 4.470 -0.003 0.000 0.270 169 S C 0.875 175.445 174.600 -0.051 0.000 1.346 169 S CA -0.370 57.803 58.200 -0.044 0.000 1.018 169 S CB 0.428 63.609 63.200 -0.032 0.000 0.899 169 S HN 0.546 nan 8.310 nan 0.000 0.542 170 F N 1.329 121.186 119.950 -0.154 0.000 2.095 170 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 170 F C 2.494 178.179 175.800 -0.192 0.000 1.104 170 F CA 2.296 60.187 58.000 -0.181 0.000 1.232 170 F CB -0.442 38.450 39.000 -0.181 0.000 0.987 170 F HN 0.949 nan 8.300 nan 0.000 0.475 171 E N -0.535 119.634 120.200 -0.053 0.000 2.051 171 E HA -0.262 4.087 4.350 -0.003 0.000 0.192 171 E C 2.218 178.673 176.600 -0.242 0.000 0.991 171 E CA 1.354 57.670 56.400 -0.140 0.000 0.799 171 E CB -0.130 29.567 29.700 -0.005 0.000 0.748 171 E HN 0.367 nan 8.360 nan 0.000 0.449 172 Q N 0.113 119.808 119.800 -0.175 0.000 2.050 172 Q HA -0.147 4.192 4.340 -0.003 0.000 0.202 172 Q C 2.128 177.975 176.000 -0.255 0.000 0.980 172 Q CA 1.581 57.279 55.803 -0.175 0.000 0.840 172 Q CB -0.614 28.056 28.738 -0.114 0.000 0.898 172 Q HN 0.405 nan 8.270 nan 0.000 0.424 173 A N 0.495 123.132 122.820 -0.304 0.000 1.877 173 A HA -0.219 4.099 4.320 -0.003 0.000 0.216 173 A C 2.156 179.453 177.584 -0.477 0.000 1.186 173 A CA 1.986 53.814 52.037 -0.348 0.000 0.620 173 A CB -0.527 18.261 19.000 -0.354 0.000 0.822 173 A HN 0.357 nan 8.150 nan 0.000 0.443 174 M N -0.396 118.784 119.600 -0.700 0.000 2.080 174 M HA -0.198 4.281 4.480 -0.003 0.000 0.260 174 M C 2.233 177.935 176.300 -0.996 0.000 1.068 174 M CA 2.388 57.125 55.300 -0.938 0.000 1.109 174 M CB -0.605 31.288 32.600 -1.179 0.000 1.342 174 M HN 0.589 nan 8.290 nan 0.000 0.405 175 Q N -1.154 118.210 119.800 -0.727 0.000 2.050 175 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 175 Q C 1.754 177.579 176.000 -0.291 0.000 0.980 175 Q CA 2.525 58.054 55.803 -0.456 0.000 0.840 175 Q CB -0.209 28.369 28.738 -0.265 0.000 0.898 175 Q HN 0.746 nan 8.270 nan 0.000 0.424 176 T N -2.334 112.067 114.554 -0.256 0.000 2.985 176 T HA 0.003 4.351 4.350 -0.003 0.000 0.266 176 T C 1.615 176.222 174.700 -0.155 0.000 1.076 176 T CA 0.797 62.794 62.100 -0.171 0.000 1.135 176 T CB -0.037 68.746 68.868 -0.141 0.000 0.890 176 T HN 0.251 nan 8.240 nan 0.000 0.480 177 R N -0.148 120.229 120.500 -0.204 0.000 2.282 177 R HA 0.395 4.733 4.340 -0.003 0.000 0.195 177 R C 1.551 177.784 176.300 -0.112 0.000 0.909 177 R CA 0.211 56.221 56.100 -0.150 0.000 1.039 177 R CB 0.484 30.685 30.300 -0.165 0.000 1.015 177 R HN 0.296 nan 8.270 nan 0.000 0.513 178 V N -0.956 118.856 119.914 -0.171 0.000 3.054 178 V HA 0.035 4.153 4.120 -0.003 0.000 0.227 178 V C 1.405 177.558 176.094 0.099 0.000 1.252 178 V CA 0.419 62.697 62.300 -0.036 0.000 1.279 178 V CB -0.339 31.432 31.823 -0.088 0.000 1.118 178 V HN -0.031 nan 8.190 nan 0.000 0.504 179 F N 1.605 121.472 119.950 -0.138 0.000 2.069 179 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 179 F C 2.613 178.321 175.800 -0.153 0.000 1.113 179 F CA 1.674 59.556 58.000 -0.196 0.000 1.214 179 F CB -1.176 37.599 39.000 -0.375 0.000 0.978 179 F HN 0.209 nan 8.300 nan 0.000 0.474 180 Q N -0.405 119.415 119.800 0.033 0.000 2.049 180 Q HA -0.114 4.224 4.340 -0.003 0.000 0.198 180 Q C -0.343 175.653 176.000 -0.006 0.000 0.971 180 Q CA 1.474 57.261 55.803 -0.027 0.000 0.833 180 Q CB -1.422 27.276 28.738 -0.066 0.000 0.896 180 Q HN 0.266 nan 8.270 nan 0.000 0.434 181 P HA -0.153 nan 4.420 nan 0.000 0.218 181 P C 0.587 177.911 177.300 0.041 0.000 1.148 181 P CA 1.219 64.328 63.100 0.016 0.000 0.822 181 P CB 0.062 31.772 31.700 0.017 0.000 0.784 182 L N -1.566 119.707 121.223 0.083 0.000 2.611 182 L HA 0.178 4.516 4.340 -0.003 0.000 0.229 182 L C 0.371 177.288 176.870 0.078 0.000 1.137 182 L CA 0.021 54.928 54.840 0.111 0.000 0.901 182 L CB -0.644 41.549 42.059 0.222 0.000 1.098 182 L HN -0.073 nan 8.230 nan 0.000 0.456 183 K N 0.775 121.194 120.400 0.032 0.000 3.071 183 K HA -0.171 4.147 4.320 -0.003 0.000 0.265 183 K C -0.256 176.329 176.600 -0.025 0.000 1.060 183 K CA 0.380 56.662 56.287 -0.007 0.000 0.767 183 K CB -1.671 30.829 32.500 0.002 0.000 1.241 183 K HN 0.318 nan 8.250 nan 0.000 0.486 184 L N 1.217 122.414 121.223 -0.043 0.000 2.399 184 L HA 0.114 4.452 4.340 -0.003 0.000 0.257 184 L C 0.952 177.644 176.870 -0.296 0.000 1.236 184 L CA -0.475 54.285 54.840 -0.134 0.000 1.144 184 L CB 0.062 42.016 42.059 -0.174 0.000 1.379 184 L HN 0.167 nan 8.230 nan 0.000 0.414 185 N N 0.306 118.840 118.700 -0.277 0.000 2.461 185 N HA -0.021 4.718 4.740 -0.003 0.000 0.188 185 N C 0.605 175.682 175.510 -0.722 0.000 1.134 185 N CA 0.610 53.379 53.050 -0.469 0.000 0.878 185 N CB 0.206 38.431 38.487 -0.436 0.000 0.972 185 N HN 0.512 nan 8.380 nan 0.000 0.456 186 H N -1.053 117.913 119.070 -0.173 0.000 2.651 186 H HA 0.262 4.817 4.556 -0.002 0.000 0.241 186 H C -0.384 174.833 175.328 -0.186 0.000 1.225 186 H CA -0.125 55.888 56.048 -0.058 0.000 0.942 186 H CB 0.315 30.075 29.762 -0.003 0.000 1.996 186 H HN -0.137 nan 8.280 nan 0.000 0.600 187 T N 0.984 115.215 114.554 -0.538 0.000 2.812 187 T HA 0.343 4.691 4.350 -0.003 0.000 0.282 187 T C -0.711 173.301 174.700 -1.147 0.000 0.990 187 T CA -0.439 61.166 62.100 -0.824 0.000 0.960 187 T CB 1.358 69.491 68.868 -1.226 0.000 0.948 187 T HN 0.230 nan 8.240 nan 0.000 0.438 188 W N 1.894 122.862 121.300 -0.553 0.000 3.138 188 W HA 0.537 5.196 4.660 -0.002 0.000 0.331 188 W C 0.610 176.982 176.519 -0.245 0.000 1.166 188 W CA -0.819 56.335 57.345 -0.318 0.000 1.212 188 W CB 1.113 30.401 29.460 -0.286 0.000 1.399 188 W HN 0.508 nan 8.180 nan 0.000 0.514 189 I N 1.618 122.287 120.570 0.165 0.000 2.339 189 I HA -0.081 4.088 4.170 -0.003 0.000 0.245 189 I C 0.441 176.575 176.117 0.028 0.000 1.096 189 I CA 0.943 62.286 61.300 0.072 0.000 1.408 189 I CB -0.047 38.012 38.000 0.098 0.000 1.092 189 I HN 0.273 nan 8.210 nan 0.000 0.423 190 N N 1.218 119.974 118.700 0.093 0.000 2.446 190 N HA 0.243 4.981 4.740 -0.003 0.000 0.265 190 N C -0.868 174.549 175.510 -0.154 0.000 0.975 190 N CA -0.249 52.782 53.050 -0.032 0.000 0.928 190 N CB 2.452 40.926 38.487 -0.021 0.000 1.160 190 N HN -0.198 nan 8.380 nan 0.000 0.495 191 V N 4.766 124.480 119.914 -0.333 0.000 2.446 191 V HA 0.122 4.241 4.120 -0.003 0.000 0.276 191 V C -1.476 174.269 176.094 -0.581 0.000 1.030 191 V CA -0.865 61.091 62.300 -0.572 0.000 1.033 191 V CB 0.126 31.546 31.823 -0.673 0.000 0.993 191 V HN 0.513 nan 8.190 nan 0.000 0.477 192 P HA 0.283 nan 4.420 nan 0.000 0.276 192 P C -2.293 174.768 177.300 -0.397 0.000 1.252 192 P CA -1.911 60.805 63.100 -0.640 0.000 0.802 192 P CB 0.536 31.703 31.700 -0.889 0.000 1.035 193 P HA -0.200 nan 4.420 nan 0.000 0.217 193 P C 1.424 178.640 177.300 -0.140 0.000 1.151 193 P CA 2.190 65.196 63.100 -0.157 0.000 0.849 193 P CB -0.470 31.163 31.700 -0.112 0.000 0.787 194 A N -0.375 122.348 122.820 -0.163 0.000 2.067 194 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 194 A C 1.968 179.492 177.584 -0.100 0.000 1.158 194 A CA 1.382 53.354 52.037 -0.108 0.000 0.661 194 A CB -0.700 18.247 19.000 -0.088 0.000 0.801 194 A HN 0.106 nan 8.150 nan 0.000 0.452 195 E N -0.502 119.593 120.200 -0.176 0.000 2.474 195 E HA 0.013 4.361 4.350 -0.003 0.000 0.195 195 E C 1.263 177.799 176.600 -0.105 0.000 1.039 195 E CA 0.063 56.377 56.400 -0.142 0.000 0.881 195 E CB 0.042 29.599 29.700 -0.238 0.000 0.970 195 E HN 0.739 nan 8.360 nan 0.000 0.486 196 E N 1.268 121.413 120.200 -0.093 0.000 2.110 196 E HA -0.203 4.146 4.350 -0.003 0.000 0.193 196 E C 1.948 178.557 176.600 0.014 0.000 0.988 196 E CA 1.261 57.646 56.400 -0.025 0.000 0.804 196 E CB -0.025 29.660 29.700 -0.025 0.000 0.745 196 E HN 0.240 nan 8.360 nan 0.000 0.458 197 K N 0.297 120.702 120.400 0.008 0.000 2.283 197 K HA -0.069 4.249 4.320 -0.003 0.000 0.202 197 K C 1.336 177.954 176.600 0.029 0.000 1.048 197 K CA 1.191 57.494 56.287 0.027 0.000 0.948 197 K CB 0.050 32.562 32.500 0.019 0.000 0.742 197 K HN -0.018 nan 8.250 nan 0.000 0.458 198 N N -0.149 118.561 118.700 0.016 0.000 2.299 198 N HA -0.057 4.682 4.740 -0.003 0.000 0.187 198 N C -0.608 174.922 175.510 0.034 0.000 1.099 198 N CA 0.102 53.158 53.050 0.010 0.000 0.867 198 N CB 0.138 38.615 38.487 -0.017 0.000 0.974 198 N HN 0.169 nan 8.380 nan 0.000 0.477 199 Y N 3.031 123.243 120.300 -0.147 0.000 2.539 199 Y HA 0.391 4.940 4.550 -0.002 0.000 0.352 199 Y C 0.180 175.974 175.900 -0.177 0.000 1.004 199 Y CA -1.755 56.216 58.100 -0.215 0.000 1.278 199 Y CB -0.495 37.770 38.460 -0.326 0.000 1.136 199 Y HN -0.044 nan 8.280 nan 0.000 0.528 200 A N 6.176 129.006 122.820 0.016 0.000 2.483 200 A HA 0.133 4.452 4.320 -0.003 0.000 0.238 200 A C -0.624 176.956 177.584 -0.008 0.000 1.070 200 A CA -0.328 51.705 52.037 -0.007 0.000 0.770 200 A CB 0.067 19.002 19.000 -0.108 0.000 1.008 200 A HN 0.880 nan 8.150 nan 0.000 0.497 201 W N 0.928 122.220 121.300 -0.014 0.000 2.272 201 W HA 0.479 5.138 4.660 -0.002 0.000 0.318 201 W C 0.930 177.148 176.519 -0.501 0.000 1.255 201 W CA 0.470 57.609 57.345 -0.344 0.000 1.200 201 W CB 1.130 30.248 29.460 -0.571 0.000 1.170 201 W HN 0.942 nan 8.180 nan 0.000 0.549 202 G N 1.592 110.186 108.800 -0.344 0.000 2.507 202 G HA2 0.446 4.405 3.960 -0.003 0.000 0.271 202 G HA3 0.446 4.405 3.960 -0.003 0.000 0.271 202 G C -2.065 172.452 174.900 -0.639 0.000 1.189 202 G CA -0.440 44.197 45.100 -0.772 0.000 0.859 202 G HN 0.436 nan 8.290 nan 0.000 0.542 203 Y N -0.154 120.050 120.300 -0.160 0.000 2.326 203 Y HA 0.523 5.072 4.550 -0.003 0.000 0.329 203 Y C 0.425 176.311 175.900 -0.023 0.000 0.973 203 Y CA -0.780 57.284 58.100 -0.060 0.000 1.162 203 Y CB 2.152 40.586 38.460 -0.044 0.000 1.147 203 Y HN 0.477 nan 8.280 nan 0.000 0.456 204 R N 3.202 123.761 120.500 0.100 0.000 2.483 204 R HA 0.264 4.603 4.340 -0.003 0.000 0.303 204 R C -0.636 175.704 176.300 0.066 0.000 0.987 204 R CA -0.343 55.803 56.100 0.077 0.000 0.881 204 R CB 0.817 31.150 30.300 0.054 0.000 1.177 204 R HN 0.844 nan 8.270 nan 0.000 0.451 205 E N 2.586 122.823 120.200 0.063 0.000 2.586 205 E HA -0.253 4.095 4.350 -0.003 0.000 0.259 205 E C 0.531 177.160 176.600 0.048 0.000 1.107 205 E CA 1.158 57.584 56.400 0.044 0.000 0.754 205 E CB -1.518 28.200 29.700 0.029 0.000 1.335 205 E HN 1.189 nan 8.360 nan 0.000 0.411 206 G N -0.374 108.474 108.800 0.079 0.000 2.179 206 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.260 206 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.260 206 G C 0.225 175.207 174.900 0.137 0.000 0.977 206 G CA 0.868 46.020 45.100 0.088 0.000 0.641 206 G HN 0.253 nan 8.290 nan 0.000 0.533 207 K N 0.647 121.109 120.400 0.102 0.000 2.130 207 K HA 0.664 4.983 4.320 -0.003 0.000 0.268 207 K C 0.376 176.926 176.600 -0.084 0.000 0.983 207 K CA 0.062 56.357 56.287 0.014 0.000 0.893 207 K CB 1.836 34.317 32.500 -0.033 0.000 1.066 207 K HN 0.492 nan 8.250 nan 0.000 0.450 208 A N 2.456 125.102 122.820 -0.290 0.000 2.404 208 A HA 0.380 4.698 4.320 -0.003 0.000 0.273 208 A C 0.042 177.390 177.584 -0.395 0.000 1.144 208 A CA -0.476 51.158 52.037 -0.672 0.000 0.806 208 A CB -0.184 18.216 19.000 -0.999 0.000 1.080 208 A HN 0.501 nan 8.150 nan 0.000 0.509 209 V N 1.118 120.932 119.914 -0.166 0.000 2.925 209 V HA 0.678 4.796 4.120 -0.003 0.000 0.311 209 V C -0.661 175.521 176.094 0.147 0.000 1.104 209 V CA -0.849 61.486 62.300 0.058 0.000 0.954 209 V CB 1.205 33.054 31.823 0.044 0.000 1.022 209 V HN 0.935 nan 8.190 nan 0.000 0.427 210 H N 0.762 119.987 119.070 0.259 0.000 2.670 210 H HA 0.675 5.229 4.556 -0.002 0.000 0.361 210 H C -0.313 175.120 175.328 0.174 0.000 1.169 210 H CA -0.975 55.153 56.048 0.134 0.000 1.198 210 H CB 2.231 31.939 29.762 -0.090 0.000 1.700 210 H HN 0.786 nan 8.280 nan 0.000 0.542 211 V N 2.252 122.369 119.914 0.337 0.000 2.694 211 V HA -0.048 4.070 4.120 -0.003 0.000 0.306 211 V C -0.135 176.087 176.094 0.214 0.000 1.054 211 V CA 0.427 62.881 62.300 0.256 0.000 1.161 211 V CB 0.582 32.561 31.823 0.260 0.000 0.916 211 V HN 0.756 nan 8.190 nan 0.000 0.490 212 S N 7.581 123.391 115.700 0.183 0.000 2.584 212 S HA 0.425 4.893 4.470 -0.003 0.000 0.273 212 S C -2.259 172.433 174.600 0.154 0.000 1.311 212 S CA -0.648 57.641 58.200 0.147 0.000 1.034 212 S CB 1.027 64.295 63.200 0.113 0.000 0.939 212 S HN 0.830 nan 8.310 nan 0.000 0.513 213 P HA 0.388 nan 4.420 nan 0.000 0.266 213 P C -0.149 177.203 177.300 0.088 0.000 1.195 213 P CA 0.021 63.168 63.100 0.078 0.000 0.768 213 P CB 0.387 32.115 31.700 0.048 0.000 0.838 214 G N 0.564 109.409 108.800 0.076 0.000 2.698 214 G HA2 0.557 4.516 3.960 -0.003 0.000 0.293 214 G HA3 0.557 4.516 3.960 -0.003 0.000 0.293 214 G C -1.353 173.553 174.900 0.009 0.000 1.437 214 G CA -0.586 44.563 45.100 0.081 0.000 0.852 214 G HN 0.527 nan 8.290 nan 0.000 0.499 215 A N 0.445 123.264 122.820 -0.003 0.000 2.548 215 A HA 0.512 4.831 4.320 -0.003 0.000 0.247 215 A C 1.344 178.891 177.584 -0.063 0.000 1.067 215 A CA 0.520 52.535 52.037 -0.037 0.000 0.757 215 A CB -0.559 18.416 19.000 -0.042 0.000 0.996 215 A HN 1.732 nan 8.150 nan 0.000 0.504 216 L N 0.731 121.878 121.223 -0.126 0.000 4.040 216 L HA -0.319 4.019 4.340 -0.003 0.000 0.410 216 L C 1.132 177.787 176.870 -0.360 0.000 1.187 216 L CA 0.598 55.309 54.840 -0.214 0.000 0.956 216 L CB -1.863 40.123 42.059 -0.122 0.000 2.022 216 L HN 0.987 nan 8.230 nan 0.000 0.897 217 D N 0.284 120.427 120.400 -0.430 0.000 2.097 217 D HA -0.145 4.493 4.640 -0.003 0.000 0.195 217 D C 1.985 177.841 176.300 -0.740 0.000 0.989 217 D CA 1.445 54.905 54.000 -0.899 0.000 0.827 217 D CB -0.142 40.335 40.800 -0.540 0.000 0.966 217 D HN 0.438 nan 8.370 nan 0.000 0.456 218 A N 0.861 123.431 122.820 -0.417 0.000 1.892 218 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 218 A C 2.135 179.519 177.584 -0.333 0.000 1.188 218 A CA 2.152 54.032 52.037 -0.261 0.000 0.631 218 A CB -0.763 18.162 19.000 -0.125 0.000 0.822 218 A HN 0.239 nan 8.150 nan 0.000 0.447 219 E N -0.575 119.228 120.200 -0.662 0.000 2.152 219 E HA 0.139 4.488 4.350 -0.003 0.000 0.192 219 E C 1.967 178.407 176.600 -0.267 0.000 0.983 219 E CA 1.209 57.135 56.400 -0.790 0.000 0.818 219 E CB -0.211 28.943 29.700 -0.909 0.000 0.758 219 E HN 0.606 nan 8.360 nan 0.000 0.467 220 A N -0.434 122.239 122.820 -0.245 0.000 2.055 220 A HA 0.106 4.424 4.320 -0.003 0.000 0.205 220 A C 0.799 178.470 177.584 0.146 0.000 1.235 220 A CA 0.549 52.579 52.037 -0.012 0.000 0.822 220 A CB 0.036 19.091 19.000 0.093 0.000 0.903 220 A HN 0.402 nan 8.150 nan 0.000 0.473 221 Y N -4.226 116.097 120.300 0.038 0.000 2.998 221 Y HA 0.477 5.025 4.550 -0.002 0.000 0.264 221 Y C 0.813 176.739 175.900 0.042 0.000 1.092 221 Y CA -0.391 57.748 58.100 0.064 0.000 1.247 221 Y CB -0.372 38.132 38.460 0.074 0.000 1.283 221 Y HN -0.002 nan 8.280 nan 0.000 0.605 222 G N 0.774 109.514 108.800 -0.099 0.000 3.337 222 G HA2 0.379 4.338 3.960 -0.003 0.000 0.246 222 G HA3 0.379 4.338 3.960 -0.003 0.000 0.246 222 G C -0.312 174.558 174.900 -0.049 0.000 1.131 222 G CA 0.036 45.079 45.100 -0.095 0.000 0.773 222 G HN 0.115 nan 8.290 nan 0.000 0.544 223 V N 0.585 120.473 119.914 -0.042 0.000 2.509 223 V HA 0.432 4.551 4.120 -0.003 0.000 0.284 223 V C -0.303 175.693 176.094 -0.163 0.000 1.047 223 V CA -0.525 61.691 62.300 -0.141 0.000 0.952 223 V CB 1.449 33.099 31.823 -0.289 0.000 0.988 223 V HN 0.141 nan 8.190 nan 0.000 0.469 224 K N 2.424 122.684 120.400 -0.234 0.000 2.270 224 K HA 0.800 5.118 4.320 -0.003 0.000 0.255 224 K C -0.570 175.892 176.600 -0.230 0.000 0.936 224 K CA -0.203 55.939 56.287 -0.242 0.000 0.809 224 K CB 2.031 34.282 32.500 -0.415 0.000 1.131 224 K HN 0.689 nan 8.250 nan 0.000 0.427 225 S N 0.156 115.795 115.700 -0.101 0.000 2.588 225 S HA 0.563 5.032 4.470 -0.003 0.000 0.269 225 S C -1.197 173.479 174.600 0.126 0.000 1.157 225 S CA -0.763 57.401 58.200 -0.061 0.000 0.824 225 S CB 1.040 64.171 63.200 -0.114 0.000 1.126 225 S HN 0.685 nan 8.310 nan 0.000 0.464 226 T N 0.486 115.110 114.554 0.118 0.000 2.902 226 T HA 0.502 4.850 4.350 -0.003 0.000 0.280 226 T C 1.302 176.125 174.700 0.205 0.000 0.992 226 T CA -0.537 61.677 62.100 0.190 0.000 1.015 226 T CB 0.750 69.668 68.868 0.084 0.000 1.044 226 T HN 0.431 nan 8.240 nan 0.000 0.520 227 I N 0.543 121.249 120.570 0.227 0.000 2.361 227 I HA -0.041 4.127 4.170 -0.003 0.000 0.251 227 I C 2.473 178.728 176.117 0.230 0.000 1.133 227 I CA 1.472 62.913 61.300 0.235 0.000 1.413 227 I CB -0.584 37.579 38.000 0.271 0.000 1.073 227 I HN 0.969 nan 8.210 nan 0.000 0.424 228 E N 0.033 120.251 120.200 0.031 0.000 2.047 228 E HA -0.250 4.099 4.350 -0.003 0.000 0.191 228 E C 1.683 178.374 176.600 0.152 0.000 0.987 228 E CA 1.565 57.963 56.400 -0.003 0.000 0.799 228 E CB -0.058 29.525 29.700 -0.195 0.000 0.752 228 E HN 0.441 nan 8.360 nan 0.000 0.449 229 D N -0.067 120.407 120.400 0.124 0.000 2.144 229 D HA -0.157 4.481 4.640 -0.003 0.000 0.199 229 D C 1.853 178.288 176.300 0.224 0.000 0.984 229 D CA 0.972 55.050 54.000 0.130 0.000 0.834 229 D CB -0.058 40.763 40.800 0.035 0.000 0.955 229 D HN 0.223 nan 8.370 nan 0.000 0.465 230 M N 0.324 120.075 119.600 0.252 0.000 2.175 230 M HA 0.011 4.489 4.480 -0.003 0.000 0.264 230 M C 2.228 178.727 176.300 0.330 0.000 1.063 230 M CA 0.669 56.177 55.300 0.347 0.000 1.119 230 M CB -1.115 31.671 32.600 0.311 0.000 1.377 230 M HN -0.018 nan 8.290 nan 0.000 0.415 231 A N -0.082 122.909 122.820 0.284 0.000 1.883 231 A HA -0.206 4.113 4.320 -0.003 0.000 0.217 231 A C 2.396 180.063 177.584 0.140 0.000 1.186 231 A CA 1.951 54.113 52.037 0.208 0.000 0.624 231 A CB -0.727 18.438 19.000 0.275 0.000 0.822 231 A HN 0.449 nan 8.150 nan 0.000 0.444 232 R N -1.434 119.175 120.500 0.181 0.000 2.096 232 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 232 R C 2.157 178.564 176.300 0.178 0.000 1.127 232 R CA 1.572 57.758 56.100 0.143 0.000 0.968 232 R CB -0.352 30.040 30.300 0.154 0.000 0.861 232 R HN 0.852 nan 8.270 nan 0.000 0.440 233 W N 0.362 121.691 121.300 0.048 0.000 2.358 233 W HA -0.194 4.464 4.660 -0.003 0.000 0.303 233 W C 1.396 177.861 176.519 -0.090 0.000 1.208 233 W CA 1.173 58.535 57.345 0.029 0.000 1.274 233 W CB -0.005 29.523 29.460 0.113 0.000 1.138 233 W HN -0.042 nan 8.180 nan 0.000 0.515 234 V N 0.983 120.815 119.914 -0.136 0.000 2.307 234 V HA -0.334 3.784 4.120 -0.003 0.000 0.245 234 V C 2.365 178.116 176.094 -0.571 0.000 1.045 234 V CA 2.360 64.378 62.300 -0.470 0.000 1.024 234 V CB -1.215 30.474 31.823 -0.223 0.000 0.651 234 V HN 0.142 nan 8.190 nan 0.000 0.449 235 Q N 0.751 120.371 119.800 -0.300 0.000 2.096 235 Q HA -0.179 4.160 4.340 -0.003 0.000 0.204 235 Q C 2.350 178.165 176.000 -0.308 0.000 0.982 235 Q CA 2.444 58.089 55.803 -0.264 0.000 0.850 235 Q CB -0.633 28.023 28.738 -0.136 0.000 0.901 235 Q HN 0.634 nan 8.270 nan 0.000 0.422 236 S N 0.502 116.034 115.700 -0.279 0.000 2.382 236 S HA -0.075 4.394 4.470 -0.003 0.000 0.228 236 S C 1.581 175.929 174.600 -0.420 0.000 1.027 236 S CA 1.226 59.269 58.200 -0.261 0.000 0.991 236 S CB -0.312 62.808 63.200 -0.134 0.000 0.823 236 S HN 0.485 nan 8.310 nan 0.000 0.469 237 N N 1.054 119.328 118.700 -0.711 0.000 2.354 237 N HA 0.131 4.870 4.740 -0.003 0.000 0.179 237 N C 1.626 176.639 175.510 -0.828 0.000 1.021 237 N CA 0.475 53.015 53.050 -0.850 0.000 0.887 237 N CB -0.157 37.592 38.487 -1.230 0.000 0.974 237 N HN 0.319 nan 8.380 nan 0.000 0.437 238 L N 0.426 121.118 121.223 -0.885 0.000 2.093 238 L HA -0.051 4.288 4.340 -0.003 0.000 0.208 238 L C 1.051 177.746 176.870 -0.291 0.000 1.085 238 L CA 1.158 55.679 54.840 -0.532 0.000 0.755 238 L CB 0.077 41.868 42.059 -0.446 0.000 0.904 238 L HN -0.046 nan 8.230 nan 0.000 0.435 239 K N -0.842 119.392 120.400 -0.275 0.000 2.920 239 K HA 0.187 4.506 4.320 -0.003 0.000 0.175 239 K C -1.917 174.590 176.600 -0.156 0.000 1.099 239 K CA -1.187 54.992 56.287 -0.180 0.000 0.939 239 K CB 1.180 33.589 32.500 -0.152 0.000 1.148 239 K HN -0.181 nan 8.250 nan 0.000 0.613 240 P HA -0.159 nan 4.420 nan 0.000 0.220 240 P C 0.983 178.238 177.300 -0.074 0.000 1.148 240 P CA 0.902 63.936 63.100 -0.110 0.000 0.803 240 P CB 0.274 31.917 31.700 -0.095 0.000 0.782 241 L N -0.360 120.820 121.223 -0.071 0.000 2.362 241 L HA -0.087 4.251 4.340 -0.003 0.000 0.219 241 L C 1.688 178.529 176.870 -0.049 0.000 1.134 241 L CA 1.091 55.898 54.840 -0.054 0.000 0.807 241 L CB -0.836 41.191 42.059 -0.052 0.000 0.927 241 L HN -0.098 nan 8.230 nan 0.000 0.447 242 D N 0.049 120.414 120.400 -0.059 0.000 2.355 242 D HA 0.127 4.766 4.640 -0.003 0.000 0.218 242 D C 0.707 176.983 176.300 -0.039 0.000 1.004 242 D CA 0.505 54.475 54.000 -0.050 0.000 0.880 242 D CB 0.171 40.935 40.800 -0.060 0.000 0.911 242 D HN 0.232 nan 8.370 nan 0.000 0.528 243 I N 1.627 122.175 120.570 -0.037 0.000 2.396 243 I HA 0.029 4.197 4.170 -0.003 0.000 0.289 243 I C 1.389 177.497 176.117 -0.016 0.000 1.056 243 I CA -0.308 60.979 61.300 -0.022 0.000 1.365 243 I CB 0.908 38.898 38.000 -0.016 0.000 1.407 243 I HN -0.211 nan 8.210 nan 0.000 0.509 244 N N 4.050 122.744 118.700 -0.011 0.000 2.354 244 N HA -0.070 4.668 4.740 -0.003 0.000 0.179 244 N C 0.069 175.574 175.510 -0.008 0.000 1.021 244 N CA 0.708 53.751 53.050 -0.011 0.000 0.887 244 N CB 0.077 38.558 38.487 -0.010 0.000 0.974 244 N HN 0.564 nan 8.380 nan 0.000 0.437 245 E N 1.195 121.393 120.200 -0.004 0.000 2.166 245 E HA 0.102 4.451 4.350 -0.003 0.000 0.279 245 E C 0.752 177.350 176.600 -0.003 0.000 1.095 245 E CA 0.015 56.413 56.400 -0.004 0.000 0.888 245 E CB 0.918 30.618 29.700 -0.000 0.000 1.041 245 E HN 0.081 nan 8.360 nan 0.000 0.414 246 K N 1.119 121.516 120.400 -0.005 0.000 2.020 246 K HA -0.203 4.115 4.320 -0.003 0.000 0.212 246 K C 1.992 178.592 176.600 0.000 0.000 1.050 246 K CA 2.091 58.375 56.287 -0.004 0.000 0.929 246 K CB -0.208 32.288 32.500 -0.006 0.000 0.714 246 K HN 0.628 nan 8.250 nan 0.000 0.443 247 T N -0.122 114.433 114.554 0.001 0.000 2.867 247 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 247 T C 1.812 176.521 174.700 0.015 0.000 1.057 247 T CA 0.806 62.909 62.100 0.006 0.000 1.136 247 T CB -0.164 68.703 68.868 -0.002 0.000 0.874 247 T HN 0.045 nan 8.240 nan 0.000 0.466 248 L N 1.186 122.418 121.223 0.016 0.000 2.072 248 L HA 0.118 4.457 4.340 -0.003 0.000 0.205 248 L C 2.806 179.696 176.870 0.033 0.000 1.079 248 L CA 1.789 56.649 54.840 0.034 0.000 0.752 248 L CB -1.047 41.035 42.059 0.039 0.000 0.906 248 L HN 0.396 nan 8.230 nan 0.000 0.436 249 Q N -0.851 118.957 119.800 0.014 0.000 2.061 249 Q HA -0.312 4.027 4.340 -0.003 0.000 0.204 249 Q C 2.315 178.318 176.000 0.005 0.000 0.984 249 Q CA 2.335 58.137 55.803 -0.001 0.000 0.846 249 Q CB -0.262 28.469 28.738 -0.011 0.000 0.902 249 Q HN 0.705 nan 8.270 nan 0.000 0.421 250 Q N -0.859 118.949 119.800 0.013 0.000 2.079 250 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 250 Q C 1.960 177.987 176.000 0.044 0.000 0.974 250 Q CA 1.379 57.194 55.803 0.021 0.000 0.840 250 Q CB -0.311 28.438 28.738 0.020 0.000 0.898 250 Q HN 0.559 nan 8.270 nan 0.000 0.430 251 G N 1.021 109.854 108.800 0.055 0.000 2.440 251 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.218 251 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.218 251 G C 1.373 176.342 174.900 0.114 0.000 1.154 251 G CA 0.911 46.063 45.100 0.088 0.000 0.767 251 G HN 0.357 nan 8.290 nan 0.000 0.552 252 I N 0.236 120.856 120.570 0.085 0.000 2.226 252 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 252 I C 3.047 179.200 176.117 0.060 0.000 1.100 252 I CA 1.168 62.510 61.300 0.070 0.000 1.374 252 I CB -0.252 37.734 38.000 -0.023 0.000 1.057 252 I HN 0.235 nan 8.210 nan 0.000 0.413 253 Q N 0.427 120.246 119.800 0.031 0.000 2.084 253 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 253 Q C 2.377 178.409 176.000 0.052 0.000 0.978 253 Q CA 1.365 57.178 55.803 0.016 0.000 0.844 253 Q CB -0.162 28.573 28.738 -0.004 0.000 0.898 253 Q HN 0.528 nan 8.270 nan 0.000 0.426 254 L N 0.065 121.343 121.223 0.093 0.000 2.093 254 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 254 L C 2.408 179.430 176.870 0.252 0.000 1.085 254 L CA 0.812 55.743 54.840 0.153 0.000 0.755 254 L CB -0.500 41.657 42.059 0.164 0.000 0.904 254 L HN 0.201 nan 8.230 nan 0.000 0.435 255 A N -0.865 122.105 122.820 0.251 0.000 2.121 255 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 255 A C 2.020 179.832 177.584 0.379 0.000 1.154 255 A CA 1.144 53.387 52.037 0.343 0.000 0.679 255 A CB -0.224 19.013 19.000 0.395 0.000 0.795 255 A HN 0.504 nan 8.150 nan 0.000 0.458 256 Q N -0.119 119.817 119.800 0.226 0.000 2.247 256 Q HA 0.197 4.535 4.340 -0.003 0.000 0.204 256 Q C -0.216 175.804 176.000 0.033 0.000 0.872 256 Q CA -0.325 55.553 55.803 0.126 0.000 0.951 256 Q CB 0.512 29.251 28.738 0.000 0.000 1.099 256 Q HN 0.480 nan 8.270 nan 0.000 0.501 257 S N 1.130 116.828 115.700 -0.004 0.000 2.572 257 S HA 0.192 4.660 4.470 -0.003 0.000 0.279 257 S C 0.080 174.471 174.600 -0.347 0.000 1.341 257 S CA -0.074 57.964 58.200 -0.270 0.000 1.043 257 S CB 0.526 63.424 63.200 -0.503 0.000 0.887 257 S HN 0.236 nan 8.310 nan 0.000 0.516 258 R N 1.842 122.123 120.500 -0.365 0.000 2.204 258 R HA 0.229 4.568 4.340 -0.003 0.000 0.341 258 R C -0.331 175.807 176.300 -0.271 0.000 1.035 258 R CA -0.124 55.873 56.100 -0.173 0.000 0.887 258 R CB 0.329 30.518 30.300 -0.185 0.000 1.114 258 R HN 0.693 nan 8.270 nan 0.000 0.473 259 Y N 0.644 120.941 120.300 -0.004 0.000 2.389 259 Y HA 0.124 4.672 4.550 -0.003 0.000 0.292 259 Y C 0.217 175.811 175.900 -0.510 0.000 1.117 259 Y CA 0.415 58.347 58.100 -0.279 0.000 1.195 259 Y CB 0.504 38.801 38.460 -0.272 0.000 1.076 259 Y HN 0.453 nan 8.280 nan 0.000 0.548 260 W N -0.290 121.179 121.300 0.282 0.000 3.107 260 W HA 0.559 5.218 4.660 -0.002 0.000 0.331 260 W C -0.895 175.731 176.519 0.180 0.000 1.204 260 W CA -0.966 56.498 57.345 0.199 0.000 1.184 260 W CB 1.191 30.751 29.460 0.167 0.000 1.421 260 W HN -0.466 nan 8.180 nan 0.000 0.544 261 Q N 1.690 121.691 119.800 0.336 0.000 2.330 261 Q HA 0.597 4.935 4.340 -0.003 0.000 0.269 261 Q C -0.878 175.140 176.000 0.029 0.000 1.022 261 Q CA -0.506 55.327 55.803 0.050 0.000 0.796 261 Q CB 1.998 30.695 28.738 -0.068 0.000 1.271 261 Q HN 0.509 nan 8.270 nan 0.000 0.450 262 T N 0.898 115.424 114.554 -0.047 0.000 2.840 262 T HA 0.684 5.032 4.350 -0.003 0.000 0.287 262 T C 0.706 175.347 174.700 -0.098 0.000 0.991 262 T CA 0.221 62.293 62.100 -0.047 0.000 0.964 262 T CB 1.406 70.264 68.868 -0.016 0.000 0.954 262 T HN 0.950 nan 8.240 nan 0.000 0.438 263 G N 4.759 113.504 108.800 -0.092 0.000 2.629 263 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.313 263 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.313 263 G C 0.407 175.214 174.900 -0.155 0.000 1.217 263 G CA 0.747 45.788 45.100 -0.099 0.000 0.994 263 G HN 1.164 nan 8.290 nan 0.000 0.549 264 D N -0.097 120.218 120.400 -0.143 0.000 2.368 264 D HA 0.321 4.960 4.640 -0.003 0.000 0.218 264 D C 1.081 177.259 176.300 -0.204 0.000 1.112 264 D CA 0.214 54.117 54.000 -0.162 0.000 0.834 264 D CB 0.125 40.875 40.800 -0.084 0.000 0.953 264 D HN 0.484 nan 8.370 nan 0.000 0.505 265 M N 0.907 120.373 119.600 -0.223 0.000 2.472 265 M HA 0.396 4.874 4.480 -0.003 0.000 0.331 265 M C -1.749 174.397 176.300 -0.257 0.000 1.170 265 M CA -0.598 54.643 55.300 -0.098 0.000 1.009 265 M CB 1.546 34.186 32.600 0.068 0.000 1.672 265 M HN -0.135 nan 8.290 nan 0.000 0.453 266 Y N 1.775 122.183 120.300 0.180 0.000 2.376 266 Y HA 0.386 4.935 4.550 -0.002 0.000 0.340 266 Y C -0.259 175.800 175.900 0.266 0.000 0.965 266 Y CA -0.755 57.465 58.100 0.200 0.000 1.078 266 Y CB 1.554 40.097 38.460 0.140 0.000 1.193 266 Y HN 0.569 nan 8.280 nan 0.000 0.452 267 Q N 2.118 122.195 119.800 0.462 0.000 2.322 267 Q HA 0.527 4.866 4.340 -0.003 0.000 0.256 267 Q C 0.055 176.350 176.000 0.492 0.000 0.960 267 Q CA -0.160 55.919 55.803 0.460 0.000 0.934 267 Q CB 1.060 30.083 28.738 0.475 0.000 1.200 267 Q HN 0.898 nan 8.270 nan 0.000 0.435 268 G N 2.784 111.850 108.800 0.443 0.000 2.641 268 G HA2 0.463 4.421 3.960 -0.003 0.000 0.239 268 G HA3 0.463 4.421 3.960 -0.003 0.000 0.239 268 G C -0.873 174.209 174.900 0.303 0.000 1.402 268 G CA -0.823 44.564 45.100 0.479 0.000 1.046 268 G HN 0.605 nan 8.290 nan 0.000 0.565 269 L N 1.180 122.558 121.223 0.258 0.000 2.288 269 L HA 0.440 4.779 4.340 -0.003 0.000 0.283 269 L C 1.403 178.336 176.870 0.106 0.000 1.072 269 L CA 0.468 55.338 54.840 0.050 0.000 0.862 269 L CB 0.364 42.440 42.059 0.029 0.000 1.245 269 L HN 1.039 nan 8.230 nan 0.000 0.432 270 G N 2.022 110.853 108.800 0.053 0.000 4.039 270 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.220 270 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.220 270 G C 0.023 174.982 174.900 0.098 0.000 1.391 270 G CA -0.205 44.920 45.100 0.041 0.000 0.920 270 G HN 0.516 nan 8.290 nan 0.000 0.599 271 W N 2.497 123.936 121.300 0.233 0.000 2.170 271 W HA 0.541 5.199 4.660 -0.003 0.000 0.342 271 W C 0.828 177.501 176.519 0.256 0.000 1.294 271 W CA -0.089 57.389 57.345 0.221 0.000 1.246 271 W CB 0.366 29.926 29.460 0.168 0.000 1.156 271 W HN 0.336 nan 8.180 nan 0.000 0.572 272 E N 1.893 122.448 120.200 0.593 0.000 2.212 272 E HA 0.542 4.890 4.350 -0.003 0.000 0.268 272 E C -0.777 176.124 176.600 0.503 0.000 0.902 272 E CA -1.109 55.604 56.400 0.522 0.000 0.779 272 E CB 1.618 31.617 29.700 0.499 0.000 1.172 272 E HN 0.176 nan 8.360 nan 0.000 0.409 273 M N 2.075 121.918 119.600 0.406 0.000 2.572 273 M HA 0.495 4.974 4.480 -0.003 0.000 0.299 273 M C -1.482 175.043 176.300 0.375 0.000 1.205 273 M CA -0.428 55.053 55.300 0.302 0.000 0.876 273 M CB 1.663 34.375 32.600 0.186 0.000 1.728 273 M HN 0.296 nan 8.290 nan 0.000 0.458 274 L N 0.285 121.692 121.223 0.306 0.000 2.393 274 L HA 0.536 4.874 4.340 -0.003 0.000 0.260 274 L C -0.808 176.225 176.870 0.272 0.000 1.002 274 L CA -0.695 54.333 54.840 0.313 0.000 0.818 274 L CB 1.838 43.986 42.059 0.148 0.000 1.369 274 L HN 0.536 nan 8.230 nan 0.000 0.412 275 D N 1.088 121.641 120.400 0.254 0.000 2.458 275 D HA -0.042 4.596 4.640 -0.003 0.000 0.243 275 D C -0.825 175.603 176.300 0.214 0.000 1.146 275 D CA 0.196 54.307 54.000 0.185 0.000 0.877 275 D CB 1.043 41.923 40.800 0.134 0.000 1.176 275 D HN 0.355 nan 8.370 nan 0.000 0.461 276 W N 5.223 126.574 121.300 0.084 0.000 2.315 276 W HA 0.233 4.892 4.660 -0.002 0.000 0.316 276 W C -2.290 174.274 176.519 0.076 0.000 1.211 276 W CA -1.816 55.596 57.345 0.110 0.000 1.201 276 W CB 1.031 30.574 29.460 0.138 0.000 1.184 276 W HN 0.230 nan 8.180 nan 0.000 0.544 277 P HA 0.142 nan 4.420 nan 0.000 0.275 277 P C -0.861 176.103 177.300 -0.561 0.000 1.227 277 P CA -0.041 62.312 63.100 -1.246 0.000 0.781 277 P CB 1.727 32.874 31.700 -0.922 0.000 0.906 278 V N 2.638 122.231 119.914 -0.535 0.000 2.612 278 V HA 0.236 4.355 4.120 -0.003 0.000 0.301 278 V C 0.714 176.499 176.094 -0.515 0.000 1.046 278 V CA -0.807 61.275 62.300 -0.363 0.000 0.946 278 V CB 1.281 32.911 31.823 -0.321 0.000 1.003 278 V HN 0.587 nan 8.190 nan 0.000 0.459 279 N N 6.106 124.550 118.700 -0.427 0.000 2.420 279 N HA 0.179 4.917 4.740 -0.003 0.000 0.262 279 N C -1.262 173.861 175.510 -0.645 0.000 1.144 279 N CA -1.832 50.949 53.050 -0.448 0.000 0.952 279 N CB 1.349 39.663 38.487 -0.288 0.000 1.081 279 N HN 0.293 nan 8.380 nan 0.000 0.480 280 P HA -0.135 nan 4.420 nan 0.000 0.215 280 P C 0.396 177.309 177.300 -0.645 0.000 1.153 280 P CA 1.137 63.510 63.100 -1.210 0.000 0.853 280 P CB 0.392 31.118 31.700 -1.623 0.000 0.788 281 D N -0.553 119.588 120.400 -0.432 0.000 2.182 281 D HA -0.111 4.527 4.640 -0.003 0.000 0.201 281 D C 2.192 178.353 176.300 -0.232 0.000 0.986 281 D CA 1.036 54.876 54.000 -0.268 0.000 0.847 281 D CB -0.518 40.167 40.800 -0.192 0.000 0.942 281 D HN 0.129 nan 8.370 nan 0.000 0.467 282 S N 0.199 115.741 115.700 -0.264 0.000 2.355 282 S HA -0.108 4.361 4.470 -0.003 0.000 0.222 282 S C 2.166 176.661 174.600 -0.175 0.000 1.031 282 S CA 0.938 59.018 58.200 -0.201 0.000 0.993 282 S CB -0.123 62.955 63.200 -0.204 0.000 0.859 282 S HN 0.384 nan 8.310 nan 0.000 0.453 283 I N -0.876 119.541 120.570 -0.255 0.000 2.353 283 I HA -0.012 4.156 4.170 -0.003 0.000 0.248 283 I C 2.019 178.087 176.117 -0.082 0.000 1.119 283 I CA 1.138 62.348 61.300 -0.150 0.000 1.417 283 I CB -0.541 37.265 38.000 -0.323 0.000 1.078 283 I HN 0.214 nan 8.210 nan 0.000 0.421 284 I N 2.196 122.666 120.570 -0.166 0.000 2.133 284 I HA -0.239 3.930 4.170 -0.003 0.000 0.238 284 I C 2.304 178.367 176.117 -0.090 0.000 1.074 284 I CA 2.072 63.301 61.300 -0.119 0.000 1.342 284 I CB -0.701 37.216 38.000 -0.138 0.000 1.053 284 I HN 0.277 nan 8.210 nan 0.000 0.404 285 N N 0.603 119.244 118.700 -0.098 0.000 2.120 285 N HA -0.130 4.609 4.740 -0.003 0.000 0.188 285 N C 1.949 177.421 175.510 -0.062 0.000 1.024 285 N CA 1.092 54.096 53.050 -0.076 0.000 0.852 285 N CB -0.344 38.095 38.487 -0.079 0.000 1.003 285 N HN 0.404 nan 8.380 nan 0.000 0.424 286 G N 0.580 109.346 108.800 -0.057 0.000 2.470 286 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.220 286 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.220 286 G C 1.595 176.480 174.900 -0.026 0.000 1.121 286 G CA 1.036 46.117 45.100 -0.033 0.000 0.766 286 G HN 0.432 nan 8.290 nan 0.000 0.553 287 S N -0.255 115.429 115.700 -0.027 0.000 2.489 287 S HA -0.006 4.463 4.470 -0.003 0.000 0.228 287 S C 0.864 175.413 174.600 -0.085 0.000 0.995 287 S CA 0.150 58.319 58.200 -0.052 0.000 0.934 287 S CB -0.065 63.100 63.200 -0.057 0.000 0.771 287 S HN 0.298 nan 8.310 nan 0.000 0.522 288 D N 2.051 122.408 120.400 -0.072 0.000 2.493 288 D HA 0.050 4.688 4.640 -0.003 0.000 0.240 288 D C 0.471 176.727 176.300 -0.074 0.000 1.142 288 D CA 0.085 54.044 54.000 -0.069 0.000 0.872 288 D CB 0.509 41.277 40.800 -0.053 0.000 1.173 288 D HN 0.084 nan 8.370 nan 0.000 0.467 289 N N 3.219 121.874 118.700 -0.074 0.000 2.272 289 N HA -0.204 4.534 4.740 -0.003 0.000 0.185 289 N C 1.649 177.128 175.510 -0.053 0.000 1.014 289 N CA 0.954 53.958 53.050 -0.077 0.000 0.870 289 N CB -0.146 38.303 38.487 -0.062 0.000 0.975 289 N HN 0.646 nan 8.380 nan 0.000 0.433 290 K N 0.135 120.512 120.400 -0.039 0.000 2.103 290 K HA -0.093 4.225 4.320 -0.003 0.000 0.207 290 K C 1.427 178.011 176.600 -0.028 0.000 1.048 290 K CA 1.108 57.379 56.287 -0.026 0.000 0.930 290 K CB -0.019 32.468 32.500 -0.022 0.000 0.716 290 K HN 0.056 nan 8.250 nan 0.000 0.444 291 I N 1.469 122.014 120.570 -0.041 0.000 2.512 291 I HA 0.028 4.197 4.170 -0.003 0.000 0.247 291 I C 2.701 178.787 176.117 -0.052 0.000 1.094 291 I CA 1.056 62.331 61.300 -0.041 0.000 1.427 291 I CB -1.378 36.596 38.000 -0.043 0.000 1.149 291 I HN 0.260 nan 8.210 nan 0.000 0.438 292 A N 0.994 123.766 122.820 -0.081 0.000 1.978 292 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 292 A C 2.163 179.656 177.584 -0.151 0.000 1.170 292 A CA 1.378 53.334 52.037 -0.136 0.000 0.636 292 A CB -0.693 18.183 19.000 -0.207 0.000 0.810 292 A HN 0.455 nan 8.150 nan 0.000 0.448 293 L N -1.196 119.971 121.223 -0.093 0.000 2.607 293 L HA 0.285 4.624 4.340 -0.003 0.000 0.228 293 L C 1.068 177.953 176.870 0.026 0.000 1.123 293 L CA -0.086 54.738 54.840 -0.025 0.000 0.890 293 L CB -0.191 41.862 42.059 -0.011 0.000 1.103 293 L HN 0.350 nan 8.230 nan 0.000 0.468 294 A N 0.746 123.570 122.820 0.006 0.000 2.316 294 A HA 0.695 5.013 4.320 -0.003 0.000 0.284 294 A C 0.414 178.003 177.584 0.008 0.000 1.115 294 A CA -0.266 51.784 52.037 0.021 0.000 0.812 294 A CB 0.556 19.558 19.000 0.003 0.000 1.064 294 A HN 0.182 nan 8.150 nan 0.000 0.489 295 A N 2.366 125.194 122.820 0.013 0.000 2.477 295 A HA 0.541 4.859 4.320 -0.003 0.000 0.246 295 A C 0.353 177.839 177.584 -0.163 0.000 1.078 295 A CA 0.009 51.982 52.037 -0.106 0.000 0.770 295 A CB 0.056 18.941 19.000 -0.192 0.000 1.011 295 A HN 0.720 nan 8.150 nan 0.000 0.494 296 R N 2.473 122.852 120.500 -0.202 0.000 2.628 296 R HA 0.458 4.796 4.340 -0.003 0.000 0.288 296 R C -3.138 173.027 176.300 -0.225 0.000 0.980 296 R CA -2.112 53.886 56.100 -0.170 0.000 0.891 296 R CB 2.041 32.286 30.300 -0.091 0.000 1.188 296 R HN 0.515 nan 8.270 nan 0.000 0.450 297 P HA 0.071 nan 4.420 nan 0.000 0.271 297 P C -0.109 177.129 177.300 -0.103 0.000 1.216 297 P CA -0.235 62.754 63.100 -0.185 0.000 0.771 297 P CB 0.817 32.434 31.700 -0.137 0.000 0.864 298 V N 0.905 120.763 119.914 -0.093 0.000 2.547 298 V HA 0.517 4.636 4.120 -0.003 0.000 0.299 298 V C 0.092 176.296 176.094 0.184 0.000 1.040 298 V CA -0.957 61.368 62.300 0.041 0.000 0.913 298 V CB 1.694 33.491 31.823 -0.043 0.000 0.992 298 V HN 0.289 nan 8.190 nan 0.000 0.449 299 K N 2.868 123.416 120.400 0.247 0.000 2.234 299 K HA 0.697 5.015 4.320 -0.003 0.000 0.277 299 K C 0.110 176.932 176.600 0.371 0.000 1.038 299 K CA -0.309 56.130 56.287 0.253 0.000 0.888 299 K CB 1.853 34.438 32.500 0.142 0.000 1.091 299 K HN 1.024 nan 8.250 nan 0.000 0.467 300 A N 4.355 127.379 122.820 0.340 0.000 2.488 300 A HA 0.151 4.469 4.320 -0.003 0.000 0.249 300 A C 0.127 177.679 177.584 -0.053 0.000 1.083 300 A CA -0.210 51.835 52.037 0.013 0.000 0.768 300 A CB -0.042 18.945 19.000 -0.021 0.000 1.017 300 A HN 0.566 nan 8.150 nan 0.000 0.496 301 I N 3.524 123.990 120.570 -0.173 0.000 2.291 301 I HA 0.214 4.382 4.170 -0.003 0.000 0.290 301 I C 0.087 176.113 176.117 -0.151 0.000 1.050 301 I CA 0.361 61.600 61.300 -0.102 0.000 1.245 301 I CB 0.110 38.072 38.000 -0.065 0.000 1.405 301 I HN 0.511 nan 8.210 nan 0.000 0.478 302 T N 7.570 122.069 114.554 -0.091 0.000 2.893 302 T HA 0.468 4.816 4.350 -0.003 0.000 0.324 302 T C -1.610 173.056 174.700 -0.057 0.000 1.082 302 T CA -0.924 61.129 62.100 -0.079 0.000 0.983 302 T CB 1.220 70.060 68.868 -0.046 0.000 1.005 302 T HN 0.435 nan 8.240 nan 0.000 0.475 303 P HA 0.504 nan 4.420 nan 0.000 0.278 303 P C -3.031 174.185 177.300 -0.139 0.000 1.266 303 P CA -2.116 60.928 63.100 -0.092 0.000 0.807 303 P CB -0.063 31.595 31.700 -0.069 0.000 1.094 304 P HA 0.041 nan 4.420 nan 0.000 0.264 304 P C -0.284 176.854 177.300 -0.270 0.000 1.183 304 P CA 0.469 63.372 63.100 -0.329 0.000 0.763 304 P CB -0.138 31.201 31.700 -0.601 0.000 0.807 305 T N 6.053 120.455 114.554 -0.252 0.000 2.834 305 T HA 0.195 4.543 4.350 -0.003 0.000 0.298 305 T C -2.047 172.520 174.700 -0.222 0.000 0.966 305 T CA -0.912 61.065 62.100 -0.205 0.000 1.141 305 T CB -0.308 68.436 68.868 -0.207 0.000 0.905 305 T HN 0.282 nan 8.240 nan 0.000 0.535 306 P HA 0.193 nan 4.420 nan 0.000 0.269 306 P C -0.479 176.743 177.300 -0.131 0.000 1.217 306 P CA -0.495 62.523 63.100 -0.138 0.000 0.783 306 P CB 0.293 31.935 31.700 -0.096 0.000 0.898 307 A N 2.034 124.792 122.820 -0.104 0.000 2.583 307 A HA 0.059 4.377 4.320 -0.003 0.000 0.249 307 A C 0.158 177.685 177.584 -0.094 0.000 1.035 307 A CA 0.274 52.256 52.037 -0.092 0.000 0.777 307 A CB -0.896 18.065 19.000 -0.066 0.000 0.942 307 A HN 0.359 nan 8.150 nan 0.000 0.516 308 V N 5.892 125.741 119.914 -0.107 0.000 2.406 308 V HA 0.144 4.262 4.120 -0.003 0.000 0.272 308 V C 1.549 177.602 176.094 -0.069 0.000 1.043 308 V CA -0.261 61.984 62.300 -0.093 0.000 0.915 308 V CB 0.971 32.723 31.823 -0.119 0.000 0.988 308 V HN 1.057 nan 8.190 nan 0.000 0.466 309 R N 3.444 123.913 120.500 -0.052 0.000 2.090 309 R HA 0.029 4.368 4.340 -0.003 0.000 0.228 309 R C 1.288 177.571 176.300 -0.028 0.000 1.110 309 R CA 1.176 57.247 56.100 -0.048 0.000 0.973 309 R CB 0.011 30.284 30.300 -0.045 0.000 0.869 309 R HN 0.748 nan 8.270 nan 0.000 0.440 310 A N 1.574 124.405 122.820 0.018 0.000 3.063 310 A HA 0.248 4.566 4.320 -0.003 0.000 0.263 310 A C -0.570 177.113 177.584 0.164 0.000 1.736 310 A CA 0.113 52.217 52.037 0.112 0.000 1.408 310 A CB 0.064 19.157 19.000 0.155 0.000 1.108 310 A HN 0.027 nan 8.150 nan 0.000 0.621 311 S N 0.507 116.266 115.700 0.098 0.000 2.548 311 S HA 0.492 4.960 4.470 -0.003 0.000 0.286 311 S C -0.970 173.698 174.600 0.113 0.000 1.098 311 S CA -0.576 57.694 58.200 0.117 0.000 0.930 311 S CB 1.168 64.357 63.200 -0.019 0.000 1.070 311 S HN 0.681 nan 8.310 nan 0.000 0.480 312 W N 4.299 125.619 121.300 0.032 0.000 2.342 312 W HA 0.532 5.190 4.660 -0.002 0.000 0.310 312 W C -1.735 174.634 176.519 -0.250 0.000 1.128 312 W CA -0.482 56.820 57.345 -0.071 0.000 1.322 312 W CB 0.455 29.968 29.460 0.089 0.000 1.251 312 W HN 0.336 nan 8.180 nan 0.000 0.439 313 V N 7.581 127.059 119.914 -0.725 0.000 2.435 313 V HA 0.425 4.544 4.120 -0.003 0.000 0.290 313 V C -0.051 175.619 176.094 -0.706 0.000 1.030 313 V CA -0.388 61.445 62.300 -0.779 0.000 0.881 313 V CB 1.246 32.164 31.823 -1.508 0.000 0.983 313 V HN 0.651 nan 8.190 nan 0.000 0.445 314 H N 2.405 121.407 119.070 -0.114 0.000 2.981 314 H HA 0.892 5.447 4.556 -0.003 0.000 0.327 314 H C -1.313 174.288 175.328 0.455 0.000 1.342 314 H CA -1.271 54.855 56.048 0.129 0.000 1.123 314 H CB 2.229 32.109 29.762 0.197 0.000 1.851 314 H HN 0.450 nan 8.280 nan 0.000 0.531 315 K N 1.339 121.882 120.400 0.239 0.000 2.570 315 K HA 0.252 4.571 4.320 -0.003 0.000 0.256 315 K C -1.310 175.417 176.600 0.211 0.000 0.939 315 K CA -0.101 56.268 56.287 0.137 0.000 0.833 315 K CB 2.075 34.633 32.500 0.097 0.000 1.318 315 K HN 0.904 nan 8.250 nan 0.000 0.433 316 T N -0.034 114.647 114.554 0.212 0.000 2.899 316 T HA 0.841 5.189 4.350 -0.003 0.000 0.284 316 T C 0.335 175.137 174.700 0.171 0.000 1.004 316 T CA -0.444 61.811 62.100 0.257 0.000 1.043 316 T CB 1.551 70.470 68.868 0.085 0.000 1.013 316 T HN 0.647 nan 8.240 nan 0.000 0.518 317 G N -0.527 108.376 108.800 0.171 0.000 2.759 317 G HA2 0.718 4.677 3.960 -0.003 0.000 0.297 317 G HA3 0.718 4.677 3.960 -0.003 0.000 0.297 317 G C -1.470 173.523 174.900 0.155 0.000 1.434 317 G CA -0.533 44.669 45.100 0.169 0.000 0.980 317 G HN 1.107 nan 8.290 nan 0.000 0.531 318 A N 0.765 123.671 122.820 0.144 0.000 2.572 318 A HA 0.990 5.308 4.320 -0.003 0.000 0.295 318 A C 0.073 177.748 177.584 0.150 0.000 1.072 318 A CA 0.072 52.200 52.037 0.153 0.000 0.691 318 A CB 1.738 20.791 19.000 0.088 0.000 1.291 318 A HN 1.826 nan 8.150 nan 0.000 0.404 319 T N -2.124 112.559 114.554 0.215 0.000 2.724 319 T HA 0.631 4.980 4.350 -0.003 0.000 0.274 319 T C 1.374 176.186 174.700 0.187 0.000 0.984 319 T CA 0.161 62.370 62.100 0.181 0.000 1.024 319 T CB 0.860 69.890 68.868 0.269 0.000 1.320 319 T HN 1.515 nan 8.240 nan 0.000 0.555 320 G N -0.183 108.715 108.800 0.164 0.000 2.469 320 G HA2 0.115 4.073 3.960 -0.003 0.000 0.219 320 G HA3 0.115 4.073 3.960 -0.003 0.000 0.219 320 G C 1.182 176.172 174.900 0.150 0.000 1.150 320 G CA 0.711 45.891 45.100 0.132 0.000 0.763 320 G HN 1.162 nan 8.290 nan 0.000 0.561 321 G N -1.417 107.515 108.800 0.221 0.000 3.324 321 G HA2 0.477 4.436 3.960 -0.003 0.000 0.251 321 G HA3 0.477 4.436 3.960 -0.003 0.000 0.251 321 G C -0.406 174.454 174.900 -0.067 0.000 1.072 321 G CA -0.476 44.666 45.100 0.071 0.000 0.787 321 G HN 0.198 nan 8.290 nan 0.000 0.537 322 F N -0.335 119.743 119.950 0.214 0.000 2.576 322 F HA 0.693 5.218 4.527 -0.002 0.000 0.313 322 F C 0.323 176.253 175.800 0.216 0.000 1.078 322 F CA -1.072 57.088 58.000 0.266 0.000 0.921 322 F CB 2.568 41.748 39.000 0.301 0.000 1.232 322 F HN 0.004 nan 8.300 nan 0.000 0.459 323 G N 0.941 109.993 108.800 0.420 0.000 2.723 323 G HA2 0.588 4.547 3.960 -0.003 0.000 0.295 323 G HA3 0.588 4.547 3.960 -0.003 0.000 0.295 323 G C -1.572 173.483 174.900 0.258 0.000 1.464 323 G CA -0.572 44.667 45.100 0.230 0.000 1.012 323 G HN 0.564 nan 8.290 nan 0.000 0.522 324 S N 0.210 116.039 115.700 0.215 0.000 2.599 324 S HA 0.806 5.275 4.470 -0.003 0.000 0.294 324 S C -1.711 173.072 174.600 0.304 0.000 1.094 324 S CA -0.642 57.709 58.200 0.251 0.000 0.931 324 S CB 2.048 65.397 63.200 0.249 0.000 1.093 324 S HN 0.681 nan 8.310 nan 0.000 0.488 325 Y N 0.947 121.347 120.300 0.167 0.000 2.480 325 Y HA 0.526 5.074 4.550 -0.002 0.000 0.329 325 Y C -1.638 174.412 175.900 0.251 0.000 1.127 325 Y CA -0.996 57.219 58.100 0.191 0.000 1.037 325 Y CB 1.095 39.662 38.460 0.179 0.000 1.320 325 Y HN 0.597 nan 8.280 nan 0.000 0.446 326 V N 1.962 121.691 119.914 -0.309 0.000 2.638 326 V HA 1.065 5.183 4.120 -0.003 0.000 0.306 326 V C -0.888 174.970 176.094 -0.393 0.000 1.052 326 V CA -0.457 61.765 62.300 -0.130 0.000 0.885 326 V CB 1.058 33.063 31.823 0.302 0.000 0.999 326 V HN 1.303 nan 8.190 nan 0.000 0.424 327 A N 4.671 127.301 122.820 -0.316 0.000 2.520 327 A HA 1.035 5.353 4.320 -0.003 0.000 0.298 327 A C -1.143 176.198 177.584 -0.405 0.000 1.051 327 A CA -0.575 51.156 52.037 -0.510 0.000 0.690 327 A CB 1.817 20.431 19.000 -0.643 0.000 1.281 327 A HN 2.078 nan 8.150 nan 0.000 0.402 328 F N -0.540 118.978 119.950 -0.719 0.000 2.668 328 F HA 0.835 5.361 4.527 -0.002 0.000 0.309 328 F C -1.420 174.028 175.800 -0.587 0.000 1.117 328 F CA -1.294 56.352 58.000 -0.589 0.000 0.951 328 F CB 1.267 39.983 39.000 -0.473 0.000 1.323 328 F HN 0.298 nan 8.300 nan 0.000 0.451 329 I N 2.681 123.069 120.570 -0.304 0.000 2.437 329 I HA 0.338 4.506 4.170 -0.003 0.000 0.279 329 I C -2.103 173.903 176.117 -0.185 0.000 1.028 329 I CA -1.886 59.207 61.300 -0.345 0.000 1.142 329 I CB 1.777 39.433 38.000 -0.573 0.000 1.266 329 I HN 0.380 nan 8.210 nan 0.000 0.461 330 P HA -0.218 nan 4.420 nan 0.000 0.216 330 P C 1.412 178.644 177.300 -0.113 0.000 1.153 330 P CA 1.306 64.367 63.100 -0.066 0.000 0.858 330 P CB 0.340 32.011 31.700 -0.048 0.000 0.789 331 E N -0.235 119.890 120.200 -0.126 0.000 2.110 331 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 331 E C 1.265 177.784 176.600 -0.135 0.000 0.988 331 E CA 1.030 57.366 56.400 -0.108 0.000 0.804 331 E CB -0.055 29.602 29.700 -0.071 0.000 0.745 331 E HN 0.123 nan 8.360 nan 0.000 0.458 332 K N 0.299 120.576 120.400 -0.204 0.000 2.404 332 K HA 0.014 4.333 4.320 -0.003 0.000 0.194 332 K C -0.150 176.333 176.600 -0.194 0.000 1.023 332 K CA 0.217 56.380 56.287 -0.206 0.000 1.094 332 K CB 0.346 32.672 32.500 -0.290 0.000 0.841 332 K HN 0.190 nan 8.250 nan 0.000 0.523 333 E N 0.549 120.645 120.200 -0.173 0.000 2.440 333 E HA -0.229 4.119 4.350 -0.003 0.000 0.246 333 E C -0.681 175.825 176.600 -0.158 0.000 1.165 333 E CA 0.245 56.546 56.400 -0.166 0.000 0.726 333 E CB -1.405 28.192 29.700 -0.172 0.000 1.271 333 E HN 0.070 nan 8.360 nan 0.000 0.397 334 L N -0.281 120.854 121.223 -0.147 0.000 2.386 334 L HA 0.787 5.125 4.340 -0.003 0.000 0.271 334 L C 0.103 176.922 176.870 -0.086 0.000 0.993 334 L CA 0.136 54.918 54.840 -0.098 0.000 0.819 334 L CB 2.029 44.019 42.059 -0.115 0.000 1.294 334 L HN 0.052 nan 8.230 nan 0.000 0.414 335 G N 4.164 112.946 108.800 -0.030 0.000 2.660 335 G HA2 0.640 4.598 3.960 -0.003 0.000 0.290 335 G HA3 0.640 4.598 3.960 -0.003 0.000 0.290 335 G C -2.200 172.720 174.900 0.033 0.000 1.432 335 G CA -0.479 44.608 45.100 -0.022 0.000 0.807 335 G HN 0.763 nan 8.290 nan 0.000 0.485 336 I N -0.017 120.577 120.570 0.041 0.000 2.752 336 I HA 0.657 4.826 4.170 -0.003 0.000 0.295 336 I C -1.296 174.899 176.117 0.130 0.000 1.219 336 I CA -0.994 60.374 61.300 0.114 0.000 1.030 336 I CB 2.340 40.431 38.000 0.152 0.000 1.259 336 I HN 0.366 nan 8.210 nan 0.000 0.423 337 V N 7.229 127.257 119.914 0.191 0.000 2.588 337 V HA 0.532 4.651 4.120 -0.003 0.000 0.304 337 V C -0.479 175.760 176.094 0.241 0.000 1.042 337 V CA -0.464 61.964 62.300 0.212 0.000 0.877 337 V CB 1.821 33.785 31.823 0.234 0.000 0.996 337 V HN 0.648 nan 8.190 nan 0.000 0.425 338 M N 6.054 125.801 119.600 0.245 0.000 2.093 338 M HA 0.584 5.063 4.480 -0.003 0.000 0.297 338 M C -1.356 175.048 176.300 0.173 0.000 0.938 338 M CA -0.107 55.335 55.300 0.238 0.000 0.920 338 M CB 1.743 34.531 32.600 0.313 0.000 1.517 338 M HN 0.401 nan 8.290 nan 0.000 0.427 339 L N 2.976 124.204 121.223 0.009 0.000 2.325 339 L HA 0.959 5.297 4.340 -0.003 0.000 0.281 339 L C -0.347 176.351 176.870 -0.286 0.000 1.004 339 L CA -0.696 54.006 54.840 -0.231 0.000 0.823 339 L CB 1.690 43.324 42.059 -0.709 0.000 1.236 339 L HN 0.760 nan 8.230 nan 0.000 0.415 340 A N 2.031 124.922 122.820 0.118 0.000 2.414 340 A HA 0.571 4.889 4.320 -0.003 0.000 0.306 340 A C -0.210 177.681 177.584 0.511 0.000 1.054 340 A CA -0.759 51.463 52.037 0.309 0.000 0.724 340 A CB 1.186 20.391 19.000 0.342 0.000 1.267 340 A HN 0.756 nan 8.150 nan 0.000 0.418 341 N N 1.234 120.196 118.700 0.437 0.000 2.466 341 N HA 0.135 4.874 4.740 -0.003 0.000 0.251 341 N C -0.430 175.063 175.510 -0.028 0.000 1.164 341 N CA -0.034 52.989 53.050 -0.045 0.000 0.888 341 N CB 0.137 38.624 38.487 0.000 0.000 1.177 341 N HN 0.588 nan 8.380 nan 0.000 0.498 342 K N 0.154 120.628 120.400 0.124 0.000 2.535 342 K HA 0.217 4.535 4.320 -0.003 0.000 0.251 342 K C -1.485 175.284 176.600 0.282 0.000 0.942 342 K CA -0.703 55.681 56.287 0.162 0.000 0.798 342 K CB 1.194 33.783 32.500 0.149 0.000 1.267 342 K HN -0.056 nan 8.250 nan 0.000 0.434 343 N N 4.116 122.944 118.700 0.213 0.000 2.400 343 N HA 0.070 4.809 4.740 -0.003 0.000 0.267 343 N C -1.501 174.132 175.510 0.206 0.000 1.208 343 N CA 0.145 53.308 53.050 0.189 0.000 0.951 343 N CB -0.095 38.471 38.487 0.133 0.000 1.227 343 N HN 0.472 nan 8.380 nan 0.000 0.488 344 Y N 1.567 121.905 120.300 0.063 0.000 2.524 344 Y HA 0.745 5.294 4.550 -0.003 0.000 0.344 344 Y C -2.597 173.318 175.900 0.026 0.000 1.012 344 Y CA -3.050 55.072 58.100 0.036 0.000 1.068 344 Y CB 0.318 38.793 38.460 0.025 0.000 1.249 344 Y HN 0.298 nan 8.280 nan 0.000 0.468 345 P HA -0.006 nan 4.420 nan 0.000 0.264 345 P C 0.081 177.264 177.300 -0.196 0.000 1.183 345 P CA 0.343 63.400 63.100 -0.072 0.000 0.763 345 P CB 0.744 32.450 31.700 0.010 0.000 0.807 346 N N 4.640 123.227 118.700 -0.188 0.000 2.060 346 N HA -0.166 4.573 4.740 -0.003 0.000 0.195 346 N C -0.859 174.540 175.510 -0.185 0.000 1.028 346 N CA 1.990 54.914 53.050 -0.211 0.000 0.861 346 N CB -1.975 36.418 38.487 -0.157 0.000 1.029 346 N HN 0.461 nan 8.380 nan 0.000 0.428 347 P HA -0.047 nan 4.420 nan 0.000 0.218 347 P C 1.044 178.318 177.300 -0.045 0.000 1.148 347 P CA 1.499 64.551 63.100 -0.080 0.000 0.822 347 P CB -0.086 31.584 31.700 -0.051 0.000 0.784 348 A N 0.018 122.836 122.820 -0.002 0.000 1.933 348 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 348 A C 2.206 179.863 177.584 0.121 0.000 1.175 348 A CA 1.347 53.439 52.037 0.093 0.000 0.628 348 A CB -0.905 18.223 19.000 0.213 0.000 0.814 348 A HN 0.113 nan 8.150 nan 0.000 0.444 349 R N -0.599 119.905 120.500 0.006 0.000 2.066 349 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 349 R C 2.002 178.221 176.300 -0.135 0.000 1.131 349 R CA 1.511 57.590 56.100 -0.035 0.000 0.955 349 R CB -0.724 29.421 30.300 -0.259 0.000 0.851 349 R HN 0.372 nan 8.270 nan 0.000 0.432 350 V N 1.757 121.485 119.914 -0.311 0.000 2.358 350 V HA -0.239 3.880 4.120 -0.003 0.000 0.246 350 V C 1.973 178.140 176.094 0.121 0.000 1.047 350 V CA 2.150 64.327 62.300 -0.204 0.000 1.035 350 V CB -0.631 31.088 31.823 -0.173 0.000 0.658 350 V HN 0.335 nan 8.190 nan 0.000 0.452 351 D N 0.647 121.096 120.400 0.082 0.000 2.104 351 D HA -0.195 4.444 4.640 -0.003 0.000 0.194 351 D C 2.105 178.547 176.300 0.235 0.000 0.994 351 D CA 1.742 55.837 54.000 0.159 0.000 0.830 351 D CB -0.174 40.680 40.800 0.091 0.000 0.959 351 D HN 0.362 nan 8.370 nan 0.000 0.452 352 A N 0.468 123.398 122.820 0.183 0.000 1.877 352 A HA 0.022 4.341 4.320 -0.003 0.000 0.216 352 A C 2.427 180.156 177.584 0.242 0.000 1.186 352 A CA 2.327 54.468 52.037 0.173 0.000 0.620 352 A CB -1.244 17.838 19.000 0.136 0.000 0.822 352 A HN 0.368 nan 8.150 nan 0.000 0.443 353 A N -1.211 121.823 122.820 0.356 0.000 1.933 353 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 353 A C 2.111 180.039 177.584 0.572 0.000 1.175 353 A CA 1.435 53.770 52.037 0.498 0.000 0.628 353 A CB -0.879 18.598 19.000 0.795 0.000 0.814 353 A HN 0.913 nan 8.150 nan 0.000 0.444 354 W N 0.779 122.311 121.300 0.388 0.000 2.381 354 W HA -0.172 4.487 4.660 -0.003 0.000 0.301 354 W C 1.873 178.526 176.519 0.223 0.000 1.205 354 W CA 1.721 59.253 57.345 0.312 0.000 1.285 354 W CB -0.384 29.122 29.460 0.076 0.000 1.133 354 W HN 0.512 nan 8.180 nan 0.000 0.521 355 Q N 0.546 120.374 119.800 0.048 0.000 2.135 355 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 355 Q C 2.263 178.200 176.000 -0.105 0.000 0.981 355 Q CA 2.147 57.888 55.803 -0.103 0.000 0.856 355 Q CB -0.371 28.386 28.738 0.032 0.000 0.902 355 Q HN 0.408 nan 8.270 nan 0.000 0.425 356 I N 0.418 120.993 120.570 0.008 0.000 2.162 356 I HA -0.264 3.905 4.170 -0.003 0.000 0.238 356 I C 2.243 178.363 176.117 0.005 0.000 1.076 356 I CA 0.995 62.301 61.300 0.011 0.000 1.353 356 I CB -0.223 37.812 38.000 0.058 0.000 1.063 356 I HN 0.151 nan 8.210 nan 0.000 0.408 357 L N 0.413 121.684 121.223 0.079 0.000 2.093 357 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 357 L C 2.269 179.137 176.870 -0.003 0.000 1.085 357 L CA 1.386 56.281 54.840 0.091 0.000 0.755 357 L CB -0.783 41.411 42.059 0.225 0.000 0.904 357 L HN 0.348 nan 8.230 nan 0.000 0.435 358 N N 0.428 118.989 118.700 -0.231 0.000 2.244 358 N HA -0.139 4.600 4.740 -0.003 0.000 0.183 358 N C 1.757 177.151 175.510 -0.194 0.000 1.016 358 N CA 1.329 54.132 53.050 -0.413 0.000 0.866 358 N CB 0.049 37.746 38.487 -1.317 0.000 0.980 358 N HN 0.271 nan 8.380 nan 0.000 0.430 359 A N 0.024 122.747 122.820 -0.163 0.000 1.930 359 A HA 0.018 4.336 4.320 -0.003 0.000 0.217 359 A C 2.099 179.670 177.584 -0.021 0.000 1.175 359 A CA 0.895 52.883 52.037 -0.082 0.000 0.627 359 A CB -0.472 18.479 19.000 -0.081 0.000 0.815 359 A HN 0.351 nan 8.150 nan 0.000 0.443 360 L N -0.330 120.898 121.223 0.008 0.000 2.375 360 L HA 0.021 4.359 4.340 -0.003 0.000 0.215 360 L C 1.475 178.445 176.870 0.167 0.000 1.108 360 L CA 0.043 54.938 54.840 0.092 0.000 0.830 360 L CB -0.482 41.643 42.059 0.109 0.000 0.959 360 L HN 0.588 nan 8.230 nan 0.000 0.457 361 Q N 0.000 119.856 119.800 0.094 0.000 2.315 361 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 361 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 361 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481