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 1ll9_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.510 177.584 -0.124 0.000 1.274 4 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 4 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 5 P HA 0.163 nan 4.420 nan 0.000 0.264 5 P C 0.833 178.054 177.300 -0.133 0.000 1.183 5 P CA 0.072 63.061 63.100 -0.185 0.000 0.763 5 P CB 0.593 32.125 31.700 -0.279 0.000 0.807 6 Q N 2.054 121.813 119.800 -0.069 0.000 2.181 6 Q HA -0.296 4.032 4.340 -0.020 0.000 0.205 6 Q C 1.900 177.868 176.000 -0.054 0.000 0.980 6 Q CA 1.550 57.333 55.803 -0.033 0.000 0.862 6 Q CB -0.028 28.700 28.738 -0.017 0.000 0.905 6 Q HN 0.534 nan 8.270 nan 0.000 0.429 7 Q N 0.037 119.775 119.800 -0.103 0.000 2.084 7 Q HA -0.171 4.157 4.340 -0.020 0.000 0.202 7 Q C 1.999 177.908 176.000 -0.152 0.000 0.978 7 Q CA 1.534 57.266 55.803 -0.120 0.000 0.844 7 Q CB -0.066 28.581 28.738 -0.152 0.000 0.898 7 Q HN 0.536 nan 8.270 nan 0.000 0.426 8 I N 1.186 121.621 120.570 -0.226 0.000 2.202 8 I HA -0.290 3.868 4.170 -0.020 0.000 0.242 8 I C 2.577 178.621 176.117 -0.122 0.000 1.091 8 I CA 1.076 62.243 61.300 -0.223 0.000 1.368 8 I CB -0.707 37.104 38.000 -0.316 0.000 1.058 8 I HN 0.404 nan 8.210 nan 0.000 0.410 9 N N 1.358 120.062 118.700 0.008 0.000 2.036 9 N HA -0.247 4.481 4.740 -0.020 0.000 0.195 9 N C 1.422 177.006 175.510 0.123 0.000 1.037 9 N CA 2.287 55.435 53.050 0.164 0.000 0.855 9 N CB -0.177 38.453 38.487 0.238 0.000 1.033 9 N HN 0.255 nan 8.380 nan 0.000 0.423 10 D N 0.790 121.225 120.400 0.058 0.000 2.092 10 D HA -0.141 4.487 4.640 -0.020 0.000 0.193 10 D C 1.976 178.284 176.300 0.012 0.000 0.994 10 D CA 0.663 54.693 54.000 0.051 0.000 0.828 10 D CB -0.559 40.250 40.800 0.016 0.000 0.963 10 D HN 0.335 nan 8.370 nan 0.000 0.450 11 I N 0.549 121.090 120.570 -0.048 0.000 2.208 11 I HA -0.227 3.931 4.170 -0.020 0.000 0.245 11 I C 2.136 178.195 176.117 -0.097 0.000 1.097 11 I CA 1.013 62.277 61.300 -0.061 0.000 1.363 11 I CB -0.244 37.709 38.000 -0.078 0.000 1.051 11 I HN -0.165 nan 8.210 nan 0.000 0.413 12 V N 0.883 120.667 119.914 -0.216 0.000 2.237 12 V HA -0.333 3.775 4.120 -0.020 0.000 0.245 12 V C 2.605 178.562 176.094 -0.228 0.000 1.046 12 V CA 2.317 64.407 62.300 -0.351 0.000 1.007 12 V CB -1.123 30.148 31.823 -0.920 0.000 0.638 12 V HN 0.477 nan 8.190 nan 0.000 0.445 13 H N 0.438 119.474 119.070 -0.056 0.000 2.352 13 H HA -0.099 4.445 4.556 -0.020 0.000 0.299 13 H C 2.525 177.870 175.328 0.029 0.000 1.097 13 H CA 1.780 57.890 56.048 0.104 0.000 1.311 13 H CB -0.150 29.693 29.762 0.134 0.000 1.377 13 H HN 0.379 nan 8.280 nan 0.000 0.504 14 R N -0.279 120.288 120.500 0.112 0.000 2.237 14 R HA -0.047 4.281 4.340 -0.020 0.000 0.219 14 R C 1.958 178.263 176.300 0.009 0.000 1.080 14 R CA 1.255 57.388 56.100 0.054 0.000 0.995 14 R CB 0.117 30.441 30.300 0.040 0.000 0.875 14 R HN 0.218 nan 8.270 nan 0.000 0.462 15 T N 0.496 115.038 114.554 -0.021 0.000 3.004 15 T HA 0.100 4.438 4.350 -0.020 0.000 0.243 15 T C 1.720 176.359 174.700 -0.102 0.000 1.020 15 T CA 0.338 62.415 62.100 -0.038 0.000 1.145 15 T CB 0.200 69.056 68.868 -0.020 0.000 0.876 15 T HN -0.018 nan 8.240 nan 0.000 0.449 16 I N 1.928 122.384 120.570 -0.190 0.000 2.353 16 I HA -0.071 4.087 4.170 -0.020 0.000 0.248 16 I C 2.589 178.426 176.117 -0.467 0.000 1.119 16 I CA 1.303 62.358 61.300 -0.407 0.000 1.417 16 I CB -1.776 35.757 38.000 -0.777 0.000 1.078 16 I HN 0.227 nan 8.210 nan 0.000 0.421 17 T N 2.172 116.541 114.554 -0.308 0.000 2.665 17 T HA -0.104 4.234 4.350 -0.020 0.000 0.268 17 T C -0.230 174.374 174.700 -0.161 0.000 1.035 17 T CA 1.867 63.840 62.100 -0.211 0.000 1.151 17 T CB -1.117 67.755 68.868 0.008 0.000 0.862 17 T HN 0.227 nan 8.240 nan 0.000 0.438 18 P HA 0.015 nan 4.420 nan 0.000 0.217 18 P C 1.591 178.823 177.300 -0.113 0.000 1.151 18 P CA 0.455 63.507 63.100 -0.081 0.000 0.828 18 P CB -0.122 31.549 31.700 -0.048 0.000 0.788 19 L N -0.439 120.692 121.223 -0.154 0.000 1.989 19 L HA -0.153 4.175 4.340 -0.020 0.000 0.211 19 L C 2.164 178.887 176.870 -0.244 0.000 1.071 19 L CA 1.838 56.569 54.840 -0.182 0.000 0.749 19 L CB -1.225 40.712 42.059 -0.203 0.000 0.890 19 L HN -0.134 nan 8.230 nan 0.000 0.431 20 I N -0.473 119.924 120.570 -0.290 0.000 2.208 20 I HA -0.315 3.842 4.170 -0.020 0.000 0.245 20 I C 2.560 178.578 176.117 -0.164 0.000 1.097 20 I CA 1.814 62.956 61.300 -0.264 0.000 1.363 20 I CB -0.370 37.454 38.000 -0.293 0.000 1.051 20 I HN 0.485 nan 8.210 nan 0.000 0.413 21 E N 0.767 120.891 120.200 -0.126 0.000 2.046 21 E HA -0.247 4.091 4.350 -0.020 0.000 0.190 21 E C 2.198 178.757 176.600 -0.068 0.000 0.982 21 E CA 1.076 57.431 56.400 -0.075 0.000 0.800 21 E CB 0.044 29.713 29.700 -0.052 0.000 0.756 21 E HN 0.529 nan 8.360 nan 0.000 0.449 22 Q N -0.361 119.393 119.800 -0.076 0.000 2.079 22 Q HA -0.135 4.193 4.340 -0.020 0.000 0.200 22 Q C 2.011 177.977 176.000 -0.056 0.000 0.974 22 Q CA 1.049 56.820 55.803 -0.054 0.000 0.840 22 Q CB 0.094 28.805 28.738 -0.046 0.000 0.898 22 Q HN 0.258 nan 8.270 nan 0.000 0.430 23 Q N 0.344 120.084 119.800 -0.101 0.000 2.392 23 Q HA 0.073 4.401 4.340 -0.020 0.000 0.203 23 Q C -0.293 175.658 176.000 -0.082 0.000 0.917 23 Q CA 0.203 55.949 55.803 -0.096 0.000 0.939 23 Q CB 0.517 29.118 28.738 -0.227 0.000 1.063 23 Q HN 0.286 nan 8.270 nan 0.000 0.516 24 K N 0.927 121.276 120.400 -0.085 0.000 3.244 24 K HA -0.168 4.140 4.320 -0.020 0.000 0.270 24 K C -0.618 175.943 176.600 -0.065 0.000 1.016 24 K CA 0.228 56.478 56.287 -0.062 0.000 0.754 24 K CB -1.948 30.531 32.500 -0.036 0.000 1.326 24 K HN 0.261 nan 8.250 nan 0.000 0.465 25 I N 0.736 121.245 120.570 -0.102 0.000 2.416 25 I HA 0.043 4.201 4.170 -0.020 0.000 0.288 25 I C -0.966 175.143 176.117 -0.013 0.000 1.051 25 I CA -2.246 59.010 61.300 -0.073 0.000 1.375 25 I CB 0.909 38.810 38.000 -0.164 0.000 1.407 25 I HN 0.017 nan 8.210 nan 0.000 0.516 26 P HA -0.028 nan 4.420 nan 0.000 0.215 26 P C 0.384 177.771 177.300 0.146 0.000 1.157 26 P CA 0.554 63.654 63.100 0.000 0.000 0.863 26 P CB 0.276 31.859 31.700 -0.195 0.000 0.787 27 G N -1.524 107.403 108.800 0.212 0.000 2.696 27 G HA2 0.686 4.634 3.960 -0.020 0.000 0.295 27 G HA3 0.686 4.634 3.960 -0.020 0.000 0.295 27 G C -1.915 173.236 174.900 0.418 0.000 1.398 27 G CA -0.377 44.916 45.100 0.322 0.000 0.920 27 G HN 0.056 nan 8.290 nan 0.000 0.492 28 M N 0.934 120.822 119.600 0.479 0.000 2.471 28 M HA 0.707 5.175 4.480 -0.020 0.000 0.284 28 M C -1.615 175.019 176.300 0.556 0.000 1.203 28 M CA -0.596 54.969 55.300 0.442 0.000 0.915 28 M CB 2.251 34.997 32.600 0.243 0.000 1.734 28 M HN 1.091 nan 8.290 nan 0.000 0.485 29 A N 3.196 126.206 122.820 0.316 0.000 2.393 29 A HA 0.873 5.181 4.320 -0.020 0.000 0.306 29 A C -1.766 176.012 177.584 0.324 0.000 1.050 29 A CA -0.609 51.624 52.037 0.326 0.000 0.724 29 A CB 1.792 20.913 19.000 0.202 0.000 1.248 29 A HN 0.628 nan 8.150 nan 0.000 0.424 30 V N 0.755 120.950 119.914 0.469 0.000 2.789 30 V HA 0.830 4.938 4.120 -0.020 0.000 0.311 30 V C 0.050 176.422 176.094 0.463 0.000 1.073 30 V CA -0.226 62.346 62.300 0.453 0.000 0.921 30 V CB 1.880 34.029 31.823 0.544 0.000 1.009 30 V HN 1.472 nan 8.190 nan 0.000 0.426 31 A N 3.638 126.669 122.820 0.351 0.000 2.356 31 A HA 0.895 5.203 4.320 -0.020 0.000 0.310 31 A C -1.234 176.472 177.584 0.203 0.000 1.075 31 A CA -0.555 51.635 52.037 0.254 0.000 0.746 31 A CB 1.852 20.991 19.000 0.232 0.000 1.221 31 A HN 0.677 nan 8.150 nan 0.000 0.443 32 V N 3.300 123.335 119.914 0.202 0.000 2.448 32 V HA 0.386 4.494 4.120 -0.020 0.000 0.295 32 V C -0.881 175.307 176.094 0.157 0.000 1.025 32 V CA -0.330 62.086 62.300 0.193 0.000 0.859 32 V CB 1.461 33.433 31.823 0.248 0.000 0.988 32 V HN 0.733 nan 8.190 nan 0.000 0.431 33 I N 5.683 126.310 120.570 0.094 0.000 2.312 33 I HA 0.352 4.510 4.170 -0.020 0.000 0.290 33 I C -0.714 175.499 176.117 0.160 0.000 1.008 33 I CA -0.267 61.064 61.300 0.053 0.000 1.226 33 I CB 0.762 38.730 38.000 -0.054 0.000 1.371 33 I HN 0.578 nan 8.210 nan 0.000 0.468 34 Y N 5.465 125.825 120.300 0.100 0.000 2.331 34 Y HA 0.348 4.886 4.550 -0.020 0.000 0.334 34 Y C 0.489 176.431 175.900 0.070 0.000 0.960 34 Y CA -0.923 57.235 58.100 0.097 0.000 1.130 34 Y CB 1.000 39.556 38.460 0.160 0.000 1.164 34 Y HN 0.675 nan 8.280 nan 0.000 0.458 35 Q N 4.596 124.152 119.800 -0.408 0.000 2.457 35 Q HA -0.287 4.041 4.340 -0.020 0.000 0.283 35 Q C 1.101 177.001 176.000 -0.168 0.000 1.234 35 Q CA 1.283 56.872 55.803 -0.356 0.000 0.877 35 Q CB -1.404 27.047 28.738 -0.479 0.000 1.250 35 Q HN 1.352 nan 8.270 nan 0.000 0.481 36 G N -0.893 107.829 108.800 -0.130 0.000 2.268 36 G HA2 -0.331 3.617 3.960 -0.020 0.000 0.240 36 G HA3 -0.331 3.617 3.960 -0.020 0.000 0.240 36 G C 0.100 174.933 174.900 -0.111 0.000 1.010 36 G CA 0.426 45.456 45.100 -0.117 0.000 0.618 36 G HN 0.271 nan 8.290 nan 0.000 0.516 37 K N 2.146 122.492 120.400 -0.090 0.000 2.143 37 K HA 0.507 4.815 4.320 -0.020 0.000 0.272 37 K C -2.498 173.881 176.600 -0.368 0.000 1.001 37 K CA -1.621 54.538 56.287 -0.214 0.000 0.915 37 K CB 2.202 34.574 32.500 -0.214 0.000 1.047 37 K HN 0.158 nan 8.250 nan 0.000 0.458 38 P HA 0.216 nan 4.420 nan 0.000 0.292 38 P C -1.523 175.109 177.300 -1.114 0.000 1.283 38 P CA -0.476 62.235 63.100 -0.648 0.000 0.835 38 P CB 0.697 32.077 31.700 -0.534 0.000 1.017 39 Y N 1.112 121.088 120.300 -0.540 0.000 2.373 39 Y HA 0.407 4.945 4.550 -0.020 0.000 0.336 39 Y C -0.014 175.464 175.900 -0.703 0.000 0.979 39 Y CA -0.492 57.291 58.100 -0.529 0.000 1.080 39 Y CB 1.648 40.004 38.460 -0.173 0.000 1.190 39 Y HN 0.287 nan 8.280 nan 0.000 0.446 40 Y N 2.594 122.670 120.300 -0.373 0.000 2.387 40 Y HA 0.712 5.250 4.550 -0.020 0.000 0.330 40 Y C -0.841 174.520 175.900 -0.898 0.000 1.133 40 Y CA -1.162 56.702 58.100 -0.393 0.000 1.152 40 Y CB 1.362 39.700 38.460 -0.202 0.000 1.215 40 Y HN 0.378 nan 8.280 nan 0.000 0.466 41 F N -0.014 119.973 119.950 0.061 0.000 2.581 41 F HA 0.606 5.121 4.527 -0.021 0.000 0.311 41 F C -0.453 175.105 175.800 -0.403 0.000 1.113 41 F CA -0.943 56.874 58.000 -0.305 0.000 0.935 41 F CB 2.462 41.197 39.000 -0.442 0.000 1.232 41 F HN 0.414 nan 8.300 nan 0.000 0.445 42 T N -1.445 112.811 114.554 -0.497 0.000 2.909 42 T HA 0.682 5.020 4.350 -0.020 0.000 0.299 42 T C -1.585 172.889 174.700 -0.376 0.000 1.073 42 T CA -0.785 61.184 62.100 -0.219 0.000 0.999 42 T CB 1.915 70.770 68.868 -0.022 0.000 1.098 42 T HN 0.605 nan 8.240 nan 0.000 0.477 43 W N 0.222 121.609 121.300 0.146 0.000 3.107 43 W HA 0.512 5.159 4.660 -0.021 0.000 0.331 43 W C 0.827 177.375 176.519 0.048 0.000 1.204 43 W CA -0.226 57.176 57.345 0.095 0.000 1.184 43 W CB 1.664 31.188 29.460 0.106 0.000 1.421 43 W HN 1.379 nan 8.180 nan 0.000 0.544 44 G N 1.215 110.132 108.800 0.195 0.000 2.575 44 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.267 44 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.267 44 G C -1.579 173.167 174.900 -0.257 0.000 1.264 44 G CA -0.059 45.054 45.100 0.023 0.000 0.935 44 G HN 0.493 nan 8.290 nan 0.000 0.568 45 Y N 0.169 120.551 120.300 0.137 0.000 2.377 45 Y HA 0.605 5.144 4.550 -0.018 0.000 0.339 45 Y C 1.350 177.346 175.900 0.160 0.000 1.011 45 Y CA 0.080 58.253 58.100 0.121 0.000 1.093 45 Y CB 1.949 40.444 38.460 0.058 0.000 1.201 45 Y HN 0.802 nan 8.280 nan 0.000 0.455 46 A N 0.924 123.914 122.820 0.283 0.000 1.975 46 A HA 0.002 4.310 4.320 -0.020 0.000 0.215 46 A C 0.163 177.970 177.584 0.372 0.000 1.170 46 A CA 1.246 53.421 52.037 0.230 0.000 0.656 46 A CB 0.097 19.169 19.000 0.120 0.000 0.821 46 A HN 0.647 nan 8.150 nan 0.000 0.449 47 D N -1.049 119.591 120.400 0.400 0.000 2.479 47 D HA 0.396 5.024 4.640 -0.020 0.000 0.246 47 D C 0.620 177.084 176.300 0.273 0.000 1.336 47 D CA -0.447 53.808 54.000 0.426 0.000 0.967 47 D CB 0.733 41.770 40.800 0.395 0.000 1.275 47 D HN 0.135 nan 8.370 nan 0.000 0.577 48 I N 2.200 122.872 120.570 0.170 0.000 2.179 48 I HA -0.214 3.944 4.170 -0.020 0.000 0.242 48 I C 2.462 178.501 176.117 -0.130 0.000 1.088 48 I CA 1.209 62.429 61.300 -0.132 0.000 1.357 48 I CB -0.139 37.699 38.000 -0.270 0.000 1.051 48 I HN 0.434 nan 8.210 nan 0.000 0.409 49 A N 0.970 123.762 122.820 -0.047 0.000 1.883 49 A HA -0.211 4.097 4.320 -0.020 0.000 0.217 49 A C 2.163 179.725 177.584 -0.036 0.000 1.186 49 A CA 1.702 53.698 52.037 -0.069 0.000 0.624 49 A CB -0.427 18.515 19.000 -0.096 0.000 0.822 49 A HN 0.377 nan 8.150 nan 0.000 0.444 50 K N -0.732 119.682 120.400 0.023 0.000 2.417 50 K HA 0.126 4.434 4.320 -0.020 0.000 0.196 50 K C -0.401 176.252 176.600 0.088 0.000 1.023 50 K CA 0.180 56.502 56.287 0.058 0.000 1.122 50 K CB 0.144 32.704 32.500 0.100 0.000 0.850 50 K HN 0.469 nan 8.250 nan 0.000 0.521 51 K N 1.181 121.621 120.400 0.066 0.000 3.016 51 K HA -0.179 4.129 4.320 -0.020 0.000 0.262 51 K C -0.700 176.128 176.600 0.381 0.000 1.043 51 K CA 0.583 56.965 56.287 0.159 0.000 0.761 51 K CB -1.108 31.457 32.500 0.108 0.000 1.230 51 K HN 0.179 nan 8.250 nan 0.000 0.485 52 Q N 0.606 120.612 119.800 0.343 0.000 2.294 52 Q HA 0.216 4.544 4.340 -0.020 0.000 0.257 52 Q C -2.062 174.087 176.000 0.248 0.000 0.955 52 Q CA -1.861 54.094 55.803 0.253 0.000 0.936 52 Q CB 0.874 29.732 28.738 0.200 0.000 1.188 52 Q HN 0.153 nan 8.270 nan 0.000 0.420 53 P HA 0.131 nan 4.420 nan 0.000 0.276 53 P C -0.282 177.016 177.300 -0.003 0.000 1.244 53 P CA -0.432 62.594 63.100 -0.122 0.000 0.801 53 P CB 0.996 32.608 31.700 -0.146 0.000 1.006 54 V N 2.025 121.947 119.914 0.013 0.000 2.555 54 V HA 0.280 4.388 4.120 -0.020 0.000 0.286 54 V C 1.197 177.345 176.094 0.091 0.000 1.044 54 V CA 0.555 62.931 62.300 0.127 0.000 1.026 54 V CB 0.486 32.481 31.823 0.287 0.000 0.981 54 V HN 0.877 nan 8.190 nan 0.000 0.480 55 T N 1.402 116.013 114.554 0.095 0.000 2.831 55 T HA 0.353 4.691 4.350 -0.020 0.000 0.287 55 T C 0.448 175.176 174.700 0.048 0.000 1.070 55 T CA -0.728 61.394 62.100 0.038 0.000 1.010 55 T CB 1.658 70.527 68.868 0.001 0.000 1.264 55 T HN 0.441 nan 8.240 nan 0.000 0.532 56 Q N -0.394 119.375 119.800 -0.051 0.000 2.488 56 Q HA -0.011 4.317 4.340 -0.020 0.000 0.211 56 Q C 1.202 177.131 176.000 -0.119 0.000 0.967 56 Q CA 0.936 56.654 55.803 -0.141 0.000 0.926 56 Q CB -0.078 28.461 28.738 -0.332 0.000 0.992 56 Q HN 0.538 nan 8.270 nan 0.000 0.506 57 Q N -0.774 118.985 119.800 -0.067 0.000 2.247 57 Q HA 0.099 4.427 4.340 -0.020 0.000 0.211 57 Q C -0.129 175.882 176.000 0.018 0.000 0.861 57 Q CA 0.248 56.005 55.803 -0.077 0.000 0.949 57 Q CB 1.014 29.694 28.738 -0.098 0.000 1.115 57 Q HN 0.058 nan 8.270 nan 0.000 0.507 58 T N 1.163 115.761 114.554 0.074 0.000 2.888 58 T HA 0.229 4.567 4.350 -0.020 0.000 0.301 58 T C -0.035 174.729 174.700 0.106 0.000 1.001 58 T CA 0.048 62.181 62.100 0.056 0.000 1.147 58 T CB 0.309 69.183 68.868 0.010 0.000 0.931 58 T HN 0.129 nan 8.240 nan 0.000 0.541 59 L N 3.820 125.068 121.223 0.042 0.000 2.289 59 L HA 0.548 4.876 4.340 -0.020 0.000 0.285 59 L C -0.590 176.307 176.870 0.044 0.000 1.049 59 L CA -0.573 54.325 54.840 0.096 0.000 0.804 59 L CB 0.577 42.646 42.059 0.016 0.000 1.195 59 L HN 0.542 nan 8.230 nan 0.000 0.428 60 F N 0.502 120.508 119.950 0.094 0.000 2.561 60 F HA 0.368 4.884 4.527 -0.019 0.000 0.321 60 F C 0.361 175.978 175.800 -0.305 0.000 1.065 60 F CA -0.856 57.167 58.000 0.038 0.000 0.934 60 F CB 1.561 40.719 39.000 0.264 0.000 1.215 60 F HN 0.377 nan 8.300 nan 0.000 0.471 61 E N 2.385 122.132 120.200 -0.756 0.000 2.290 61 E HA 0.173 4.511 4.350 -0.020 0.000 0.277 61 E C 0.464 177.009 176.600 -0.093 0.000 1.035 61 E CA -0.028 56.078 56.400 -0.490 0.000 0.873 61 E CB 0.814 30.079 29.700 -0.725 0.000 1.029 61 E HN 0.608 nan 8.360 nan 0.000 0.419 62 L N 2.937 124.174 121.223 0.023 0.000 2.418 62 L HA 0.087 4.415 4.340 -0.020 0.000 0.218 62 L C 1.414 178.387 176.870 0.172 0.000 1.125 62 L CA 0.431 55.348 54.840 0.128 0.000 0.835 62 L CB -0.781 41.355 42.059 0.128 0.000 0.953 62 L HN 0.897 nan 8.230 nan 0.000 0.454 63 G N 0.410 109.313 108.800 0.172 0.000 2.596 63 G HA2 -0.386 3.562 3.960 -0.020 0.000 0.295 63 G HA3 -0.386 3.562 3.960 -0.020 0.000 0.295 63 G C 0.822 175.876 174.900 0.256 0.000 1.240 63 G CA 0.338 45.573 45.100 0.225 0.000 0.985 63 G HN 0.192 nan 8.290 nan 0.000 0.555 64 S N -0.232 115.620 115.700 0.253 0.000 2.500 64 S HA 0.015 4.473 4.470 -0.020 0.000 0.239 64 S C 2.341 177.075 174.600 0.223 0.000 0.989 64 S CA 1.299 59.664 58.200 0.275 0.000 0.951 64 S CB -0.129 63.273 63.200 0.336 0.000 0.759 64 S HN 0.755 nan 8.310 nan 0.000 0.523 65 V N 1.554 121.586 119.914 0.196 0.000 2.913 65 V HA -0.113 3.995 4.120 -0.020 0.000 0.260 65 V C 2.082 178.284 176.094 0.180 0.000 1.098 65 V CA 1.322 63.713 62.300 0.151 0.000 1.121 65 V CB -0.755 31.181 31.823 0.189 0.000 0.714 65 V HN 0.449 nan 8.190 nan 0.000 0.487 66 S N -0.184 115.655 115.700 0.232 0.000 2.419 66 S HA -0.207 4.251 4.470 -0.020 0.000 0.233 66 S C 1.930 176.688 174.600 0.263 0.000 1.016 66 S CA 1.182 59.556 58.200 0.288 0.000 0.974 66 S CB -0.241 63.067 63.200 0.180 0.000 0.786 66 S HN 0.633 nan 8.310 nan 0.000 0.492 67 K N 0.980 121.487 120.400 0.178 0.000 2.211 67 K HA -0.115 4.193 4.320 -0.020 0.000 0.204 67 K C 2.444 179.072 176.600 0.048 0.000 1.047 67 K CA 1.623 57.997 56.287 0.144 0.000 0.935 67 K CB -0.511 32.098 32.500 0.180 0.000 0.728 67 K HN 0.623 nan 8.250 nan 0.000 0.452 68 T N -1.138 113.338 114.554 -0.131 0.000 2.821 68 T HA -0.117 4.221 4.350 -0.020 0.000 0.267 68 T C 1.757 176.434 174.700 -0.038 0.000 1.046 68 T CA 0.902 62.745 62.100 -0.427 0.000 1.139 68 T CB -0.402 67.817 68.868 -1.082 0.000 0.871 68 T HN 0.046 nan 8.240 nan 0.000 0.454 69 F N 2.062 122.049 119.950 0.062 0.000 2.163 69 F HA 0.046 4.561 4.527 -0.020 0.000 0.297 69 F C 3.035 178.891 175.800 0.093 0.000 1.094 69 F CA 1.294 59.294 58.000 -0.000 0.000 1.290 69 F CB -1.058 37.824 39.000 -0.197 0.000 1.017 69 F HN 0.120 nan 8.300 nan 0.000 0.483 70 T N -0.512 114.236 114.554 0.325 0.000 2.746 70 T HA -0.146 4.191 4.350 -0.020 0.000 0.267 70 T C 2.347 177.236 174.700 0.315 0.000 1.039 70 T CA 1.412 63.721 62.100 0.349 0.000 1.142 70 T CB -1.001 68.072 68.868 0.341 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 G N 0.855 109.804 108.800 0.247 0.000 2.418 71 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.217 71 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.217 71 G C 1.684 176.739 174.900 0.259 0.000 1.158 71 G CA 0.762 46.000 45.100 0.231 0.000 0.771 71 G HN 0.441 nan 8.290 nan 0.000 0.545 72 V N 0.562 120.639 119.914 0.272 0.000 2.453 72 V HA -0.073 4.035 4.120 -0.020 0.000 0.247 72 V C 2.639 178.853 176.094 0.200 0.000 1.048 72 V CA 1.425 63.893 62.300 0.281 0.000 1.049 72 V CB -0.258 31.829 31.823 0.440 0.000 0.672 72 V HN 0.343 nan 8.190 nan 0.000 0.457 73 L N 1.379 122.696 121.223 0.156 0.000 2.046 73 L HA -0.007 4.321 4.340 -0.020 0.000 0.208 73 L C 2.309 179.198 176.870 0.031 0.000 1.077 73 L CA 2.408 57.262 54.840 0.023 0.000 0.747 73 L CB -1.221 40.771 42.059 -0.112 0.000 0.896 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 G N -1.135 107.745 108.800 0.132 0.000 2.402 74 G HA2 -0.190 3.758 3.960 -0.020 0.000 0.216 74 G HA3 -0.190 3.758 3.960 -0.020 0.000 0.216 74 G C 1.522 176.525 174.900 0.173 0.000 1.162 74 G CA 0.520 45.710 45.100 0.149 0.000 0.777 74 G HN 0.582 nan 8.290 nan 0.000 0.539 75 G N 0.593 109.509 108.800 0.194 0.000 2.422 75 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.218 75 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.218 75 G C 1.433 176.392 174.900 0.097 0.000 1.146 75 G CA 1.364 46.557 45.100 0.155 0.000 0.769 75 G HN 0.519 nan 8.290 nan 0.000 0.547 76 D N 0.485 120.929 120.400 0.074 0.000 2.144 76 D HA 0.065 4.693 4.640 -0.020 0.000 0.200 76 D C 2.642 178.947 176.300 0.008 0.000 0.978 76 D CA 1.342 55.364 54.000 0.036 0.000 0.833 76 D CB -0.246 40.566 40.800 0.019 0.000 0.961 76 D HN 0.230 nan 8.370 nan 0.000 0.470 77 A N 0.081 122.893 122.820 -0.012 0.000 1.933 77 A HA -0.091 4.217 4.320 -0.020 0.000 0.218 77 A C 2.317 179.893 177.584 -0.013 0.000 1.175 77 A CA 1.051 53.061 52.037 -0.044 0.000 0.628 77 A CB -0.740 18.195 19.000 -0.108 0.000 0.814 77 A HN 0.390 nan 8.150 nan 0.000 0.444 78 I N -0.267 120.318 120.570 0.024 0.000 2.202 78 I HA -0.260 3.897 4.170 -0.020 0.000 0.242 78 I C 2.950 179.091 176.117 0.040 0.000 1.091 78 I CA 1.073 62.401 61.300 0.047 0.000 1.368 78 I CB -0.344 37.707 38.000 0.085 0.000 1.058 78 I HN 0.338 nan 8.210 nan 0.000 0.410 79 A N 0.733 123.577 122.820 0.039 0.000 1.972 79 A HA -0.187 4.121 4.320 -0.020 0.000 0.219 79 A C 2.317 179.912 177.584 0.018 0.000 1.169 79 A CA 1.442 53.497 52.037 0.030 0.000 0.635 79 A CB -0.560 18.458 19.000 0.030 0.000 0.810 79 A HN 0.349 nan 8.150 nan 0.000 0.446 80 R N -1.587 118.919 120.500 0.009 0.000 2.276 80 R HA 0.145 4.473 4.340 -0.020 0.000 0.203 80 R C 1.346 177.650 176.300 0.007 0.000 1.017 80 R CA 0.561 56.661 56.100 0.001 0.000 1.010 80 R CB -0.161 30.131 30.300 -0.014 0.000 0.900 80 R HN 0.705 nan 8.270 nan 0.000 0.469 81 G N 1.067 109.877 108.800 0.016 0.000 2.148 81 G HA2 -0.306 3.642 3.960 -0.020 0.000 0.254 81 G HA3 -0.306 3.642 3.960 -0.020 0.000 0.254 81 G C 0.512 175.431 174.900 0.032 0.000 0.981 81 G CA 0.523 45.639 45.100 0.027 0.000 0.670 81 G HN 0.456 nan 8.290 nan 0.000 0.528 82 E N -0.560 119.648 120.200 0.014 0.000 2.158 82 E HA 0.231 4.569 4.350 -0.020 0.000 0.191 82 E C 1.519 178.143 176.600 0.039 0.000 0.982 82 E CA 1.163 57.571 56.400 0.013 0.000 0.823 82 E CB 0.205 29.884 29.700 -0.034 0.000 0.766 82 E HN 0.922 nan 8.360 nan 0.000 0.468 83 I N -2.855 117.723 120.570 0.013 0.000 3.191 83 I HA 0.493 4.651 4.170 -0.020 0.000 0.313 83 I C -1.388 174.783 176.117 0.090 0.000 1.193 83 I CA -1.267 60.052 61.300 0.031 0.000 0.968 83 I CB 2.351 40.199 38.000 -0.252 0.000 1.262 83 I HN -0.362 nan 8.210 nan 0.000 0.456 84 K N 2.439 122.933 120.400 0.158 0.000 2.427 84 K HA 0.495 4.803 4.320 -0.020 0.000 0.252 84 K C 0.043 176.734 176.600 0.152 0.000 0.931 84 K CA -0.771 55.598 56.287 0.137 0.000 0.793 84 K CB 2.892 35.470 32.500 0.131 0.000 1.211 84 K HN 0.632 nan 8.250 nan 0.000 0.426 85 L N 1.047 122.341 121.223 0.118 0.000 2.275 85 L HA -0.152 4.176 4.340 -0.020 0.000 0.215 85 L C 1.887 178.801 176.870 0.074 0.000 1.119 85 L CA 1.304 56.199 54.840 0.092 0.000 0.790 85 L CB -0.234 41.834 42.059 0.015 0.000 0.919 85 L HN 0.677 nan 8.230 nan 0.000 0.443 86 S N -2.861 112.890 115.700 0.084 0.000 2.603 86 S HA 0.025 4.483 4.470 -0.020 0.000 0.220 86 S C 0.515 175.181 174.600 0.110 0.000 0.967 86 S CA -0.373 57.871 58.200 0.074 0.000 0.920 86 S CB -0.299 62.940 63.200 0.065 0.000 0.773 86 S HN 0.194 nan 8.310 nan 0.000 0.529 87 D N 4.336 124.832 120.400 0.161 0.000 2.382 87 D HA 0.298 4.926 4.640 -0.020 0.000 0.245 87 D C -2.320 174.105 176.300 0.208 0.000 1.120 87 D CA -1.573 52.540 54.000 0.189 0.000 0.890 87 D CB 0.895 41.884 40.800 0.315 0.000 1.201 87 D HN 0.205 nan 8.370 nan 0.000 0.433 88 P HA 0.023 nan 4.420 nan 0.000 0.271 88 P C 0.556 177.990 177.300 0.224 0.000 1.218 88 P CA -0.226 62.987 63.100 0.188 0.000 0.780 88 P CB 0.773 32.555 31.700 0.136 0.000 0.901 89 T N 0.827 115.555 114.554 0.289 0.000 2.759 89 T HA -0.142 4.196 4.350 -0.020 0.000 0.269 89 T C 1.736 176.553 174.700 0.195 0.000 1.042 89 T CA 2.523 64.794 62.100 0.286 0.000 1.140 89 T CB -1.023 68.030 68.868 0.309 0.000 0.864 89 T HN 0.655 nan 8.240 nan 0.000 0.455 90 T N 0.423 115.055 114.554 0.130 0.000 3.007 90 T HA -0.026 4.312 4.350 -0.020 0.000 0.270 90 T C 1.755 176.455 174.700 -0.001 0.000 1.107 90 T CA 1.042 63.175 62.100 0.055 0.000 1.118 90 T CB -0.255 68.640 68.868 0.046 0.000 0.889 90 T HN 0.403 nan 8.240 nan 0.000 0.506 91 K N 0.078 120.421 120.400 -0.095 0.000 2.209 91 K HA -0.095 4.213 4.320 -0.020 0.000 0.204 91 K C 1.050 177.362 176.600 -0.479 0.000 1.048 91 K CA 1.168 57.249 56.287 -0.344 0.000 0.940 91 K CB -0.147 32.013 32.500 -0.567 0.000 0.729 91 K HN 0.541 nan 8.250 nan 0.000 0.451 92 Y N -2.517 117.815 120.300 0.054 0.000 2.444 92 Y HA 0.141 4.679 4.550 -0.020 0.000 0.249 92 Y C 0.086 176.027 175.900 0.069 0.000 1.134 92 Y CA -0.506 57.606 58.100 0.021 0.000 1.261 92 Y CB 0.624 39.064 38.460 -0.033 0.000 1.143 92 Y HN 0.113 nan 8.280 nan 0.000 0.523 93 W N 2.056 123.348 121.300 -0.012 0.000 2.162 93 W HA 0.412 5.059 4.660 -0.021 0.000 0.292 93 W C -2.556 173.907 176.519 -0.093 0.000 0.998 93 W CA -3.577 53.724 57.345 -0.073 0.000 1.570 93 W CB 0.942 30.311 29.460 -0.151 0.000 1.644 93 W HN -0.096 nan 8.180 nan 0.000 0.360 94 P HA -0.221 nan 4.420 nan 0.000 0.218 94 P C 1.183 178.453 177.300 -0.050 0.000 1.146 94 P CA 1.917 65.037 63.100 0.033 0.000 0.813 94 P CB 0.522 32.247 31.700 0.041 0.000 0.778 95 E N -0.869 119.280 120.200 -0.085 0.000 2.338 95 E HA -0.051 4.287 4.350 -0.020 0.000 0.197 95 E C 0.709 177.060 176.600 -0.415 0.000 1.007 95 E CA 0.364 56.630 56.400 -0.224 0.000 0.849 95 E CB -0.756 28.826 29.700 -0.197 0.000 0.774 95 E HN 0.285 nan 8.360 nan 0.000 0.506 96 L N 2.141 123.019 121.223 -0.574 0.000 2.415 96 L HA 0.062 4.390 4.340 -0.020 0.000 0.269 96 L C 0.811 177.524 176.870 -0.261 0.000 1.244 96 L CA 0.111 54.585 54.840 -0.609 0.000 1.113 96 L CB -0.119 41.420 42.059 -0.865 0.000 1.352 96 L HN 0.206 nan 8.230 nan 0.000 0.433 97 T N -2.158 112.304 114.554 -0.153 0.000 3.060 97 T HA 0.186 4.524 4.350 -0.020 0.000 0.249 97 T C 0.973 175.698 174.700 0.041 0.000 1.079 97 T CA 0.026 62.103 62.100 -0.038 0.000 1.013 97 T CB 0.271 69.116 68.868 -0.039 0.000 0.975 97 T HN 0.432 nan 8.240 nan 0.000 0.518 98 A N 1.982 124.855 122.820 0.089 0.000 2.546 98 A HA 0.230 4.538 4.320 -0.020 0.000 0.243 98 A C 1.574 179.281 177.584 0.206 0.000 1.063 98 A CA -0.067 52.071 52.037 0.167 0.000 0.757 98 A CB 0.042 19.203 19.000 0.269 0.000 0.991 98 A HN 0.484 nan 8.150 nan 0.000 0.503 99 K N 1.390 121.849 120.400 0.100 0.000 2.218 99 K HA -0.218 4.090 4.320 -0.020 0.000 0.205 99 K C 1.994 178.620 176.600 0.043 0.000 1.046 99 K CA 1.842 58.169 56.287 0.066 0.000 0.933 99 K CB 0.006 32.516 32.500 0.018 0.000 0.728 99 K HN 0.935 nan 8.250 nan 0.000 0.454 100 Q N -0.670 119.121 119.800 -0.015 0.000 2.364 100 Q HA -0.187 4.141 4.340 -0.020 0.000 0.207 100 Q C 1.061 176.945 176.000 -0.193 0.000 0.970 100 Q CA 1.250 56.945 55.803 -0.180 0.000 0.888 100 Q CB -0.493 28.012 28.738 -0.388 0.000 0.951 100 Q HN 0.472 nan 8.270 nan 0.000 0.469 101 W N 2.181 123.524 121.300 0.072 0.000 2.905 101 W HA 0.156 4.804 4.660 -0.021 0.000 0.251 101 W C 0.131 176.709 176.519 0.100 0.000 1.305 101 W CA -0.368 57.048 57.345 0.118 0.000 1.465 101 W CB -0.036 29.484 29.460 0.100 0.000 1.122 101 W HN 0.091 nan 8.180 nan 0.000 0.659 102 N N 0.653 119.480 118.700 0.211 0.000 2.452 102 N HA 0.268 4.996 4.740 -0.020 0.000 0.266 102 N C 1.031 176.623 175.510 0.136 0.000 1.209 102 N CA 0.811 53.956 53.050 0.158 0.000 0.929 102 N CB 0.434 38.981 38.487 0.100 0.000 1.063 102 N HN 0.187 nan 8.380 nan 0.000 0.472 103 G N 2.326 111.230 108.800 0.173 0.000 2.213 103 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.226 103 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.226 103 G C 0.108 175.169 174.900 0.268 0.000 0.992 103 G CA -0.578 44.631 45.100 0.181 0.000 0.632 103 G HN 0.522 nan 8.290 nan 0.000 0.511 104 I N 3.214 123.966 120.570 0.302 0.000 2.301 104 I HA 0.393 4.551 4.170 -0.020 0.000 0.292 104 I C 1.179 177.588 176.117 0.488 0.000 1.046 104 I CA 0.118 61.674 61.300 0.428 0.000 1.282 104 I CB 1.127 39.337 38.000 0.350 0.000 1.409 104 I HN 0.309 nan 8.210 nan 0.000 0.484 105 T N 2.971 117.843 114.554 0.530 0.000 2.923 105 T HA 0.442 4.780 4.350 -0.020 0.000 0.281 105 T C 1.204 176.046 174.700 0.238 0.000 0.995 105 T CA -0.853 61.407 62.100 0.267 0.000 0.985 105 T CB 1.453 70.359 68.868 0.063 0.000 1.114 105 T HN 0.418 nan 8.240 nan 0.000 0.548 106 L N 0.272 121.629 121.223 0.223 0.000 2.131 106 L HA -0.006 4.322 4.340 -0.020 0.000 0.210 106 L C 2.506 179.425 176.870 0.082 0.000 1.092 106 L CA 0.804 55.806 54.840 0.270 0.000 0.759 106 L CB -0.731 41.532 42.059 0.339 0.000 0.903 106 L HN 0.605 nan 8.230 nan 0.000 0.435 107 L N -0.424 120.771 121.223 -0.046 0.000 2.017 107 L HA -0.241 4.086 4.340 -0.020 0.000 0.208 107 L C 2.381 179.195 176.870 -0.093 0.000 1.073 107 L CA 1.940 56.670 54.840 -0.183 0.000 0.745 107 L CB -0.612 41.338 42.059 -0.181 0.000 0.894 107 L HN 0.224 nan 8.230 nan 0.000 0.432 108 H N -1.041 118.099 119.070 0.117 0.000 2.352 108 H HA -0.146 4.398 4.556 -0.020 0.000 0.299 108 H C 2.235 177.564 175.328 0.002 0.000 1.097 108 H CA 1.731 57.833 56.048 0.090 0.000 1.311 108 H CB -0.134 29.709 29.762 0.135 0.000 1.377 108 H HN 0.322 nan 8.280 nan 0.000 0.504 109 L N 0.043 121.356 121.223 0.151 0.000 2.017 109 L HA -0.158 4.170 4.340 -0.020 0.000 0.208 109 L C 2.828 179.622 176.870 -0.127 0.000 1.073 109 L CA 0.861 55.758 54.840 0.095 0.000 0.745 109 L CB -0.508 41.682 42.059 0.218 0.000 0.894 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 A N -0.252 122.323 122.820 -0.407 0.000 2.019 110 A HA -0.172 4.136 4.320 -0.020 0.000 0.219 110 A C 2.082 179.236 177.584 -0.716 0.000 1.164 110 A CA 2.072 53.614 52.037 -0.825 0.000 0.644 110 A CB -0.717 17.346 19.000 -1.563 0.000 0.805 110 A HN 0.534 nan 8.150 nan 0.000 0.449 111 T N -6.221 108.027 114.554 -0.510 0.000 3.134 111 T HA 0.320 4.658 4.350 -0.020 0.000 0.260 111 T C 0.318 174.772 174.700 -0.409 0.000 1.027 111 T CA 0.260 62.078 62.100 -0.470 0.000 0.913 111 T CB -0.815 68.065 68.868 0.020 0.000 1.046 111 T HN 0.696 nan 8.240 nan 0.000 0.553 112 Y N 0.855 121.139 120.300 -0.028 0.000 4.272 112 Y HA -0.278 4.260 4.550 -0.020 0.000 0.232 112 Y C 1.156 177.024 175.900 -0.053 0.000 1.149 112 Y CA 0.543 58.632 58.100 -0.018 0.000 1.961 112 Y CB -2.925 35.547 38.460 0.019 0.000 1.611 112 Y HN 0.598 nan 8.280 nan 0.000 0.682 113 T N -4.082 110.457 114.554 -0.023 0.000 3.266 113 T HA 0.677 5.015 4.350 -0.020 0.000 0.278 113 T C 1.273 175.941 174.700 -0.053 0.000 1.010 113 T CA 0.120 62.129 62.100 -0.152 0.000 0.909 113 T CB 0.808 69.301 68.868 -0.625 0.000 1.122 113 T HN 0.466 nan 8.240 nan 0.000 0.536 114 A N 1.213 124.074 122.820 0.069 0.000 2.119 114 A HA 0.571 4.879 4.320 -0.020 0.000 0.217 114 A C 1.910 179.581 177.584 0.146 0.000 1.153 114 A CA 0.695 52.770 52.037 0.063 0.000 0.692 114 A CB -0.753 18.284 19.000 0.061 0.000 0.799 114 A HN 1.474 nan 8.150 nan 0.000 0.458 115 G N -3.309 105.658 108.800 0.278 0.000 2.165 115 G HA2 0.410 4.358 3.960 -0.020 0.000 0.144 115 G HA3 0.410 4.358 3.960 -0.020 0.000 0.144 115 G C 0.957 176.094 174.900 0.395 0.000 1.049 115 G CA 0.350 45.683 45.100 0.389 0.000 0.741 115 G HN 1.962 nan 8.290 nan 0.000 0.493 116 G N -0.663 108.415 108.800 0.464 0.000 2.173 116 G HA2 -0.084 3.864 3.960 -0.020 0.000 0.174 116 G HA3 -0.084 3.864 3.960 -0.020 0.000 0.174 116 G C 0.364 175.467 174.900 0.339 0.000 1.025 116 G CA -0.015 45.212 45.100 0.210 0.000 0.706 116 G HN 1.154 nan 8.290 nan 0.000 0.499 117 L N 1.764 123.063 121.223 0.128 0.000 2.485 117 L HA 0.280 4.608 4.340 -0.020 0.000 0.275 117 L C -0.784 176.088 176.870 0.003 0.000 1.207 117 L CA -1.407 53.252 54.840 -0.302 0.000 0.855 117 L CB 0.469 42.283 42.059 -0.408 0.000 1.114 117 L HN 0.109 nan 8.230 nan 0.000 0.485 118 P HA -0.075 nan 4.420 nan 0.000 0.269 118 P C 0.487 177.849 177.300 0.103 0.000 1.209 118 P CA -0.397 62.778 63.100 0.126 0.000 0.776 118 P CB 0.998 32.822 31.700 0.207 0.000 0.876 119 L N 2.156 123.432 121.223 0.088 0.000 2.042 119 L HA -0.131 4.197 4.340 -0.020 0.000 0.210 119 L C 0.801 177.702 176.870 0.053 0.000 1.076 119 L CA 2.038 56.914 54.840 0.059 0.000 0.749 119 L CB -0.773 41.335 42.059 0.082 0.000 0.893 119 L HN 0.452 nan 8.230 nan 0.000 0.432 120 Q N -1.207 118.627 119.800 0.056 0.000 2.377 120 Q HA 0.530 4.858 4.340 -0.020 0.000 0.271 120 Q C -1.019 174.963 176.000 -0.031 0.000 1.077 120 Q CA -0.868 54.952 55.803 0.027 0.000 0.820 120 Q CB 2.631 31.374 28.738 0.008 0.000 1.347 120 Q HN -0.081 nan 8.270 nan 0.000 0.444 121 V N 3.054 122.903 119.914 -0.108 0.000 2.530 121 V HA 0.232 4.340 4.120 -0.020 0.000 0.282 121 V C -2.056 173.839 176.094 -0.331 0.000 1.048 121 V CA -1.470 60.586 62.300 -0.407 0.000 0.997 121 V CB 0.620 32.235 31.823 -0.346 0.000 0.987 121 V HN 0.667 nan 8.190 nan 0.000 0.477 122 P HA 0.065 nan 4.420 nan 0.000 0.266 122 P C 0.460 177.662 177.300 -0.164 0.000 1.195 122 P CA -0.047 62.920 63.100 -0.221 0.000 0.768 122 P CB 0.484 32.067 31.700 -0.194 0.000 0.838 123 D N 1.889 122.240 120.400 -0.083 0.000 2.182 123 D HA -0.154 4.474 4.640 -0.020 0.000 0.201 123 D C 1.353 177.625 176.300 -0.047 0.000 0.986 123 D CA 1.125 55.096 54.000 -0.049 0.000 0.847 123 D CB -0.011 40.777 40.800 -0.021 0.000 0.942 123 D HN 0.552 nan 8.370 nan 0.000 0.467 124 E N 0.640 120.811 120.200 -0.049 0.000 2.515 124 E HA -0.049 4.289 4.350 -0.020 0.000 0.201 124 E C 0.534 177.110 176.600 -0.041 0.000 1.071 124 E CA 0.105 56.486 56.400 -0.032 0.000 0.880 124 E CB -0.148 29.542 29.700 -0.016 0.000 0.828 124 E HN 0.065 nan 8.360 nan 0.000 0.540 125 V N 2.213 122.078 119.914 -0.082 0.000 2.320 125 V HA 0.108 4.216 4.120 -0.020 0.000 0.265 125 V C 0.504 176.568 176.094 -0.050 0.000 1.048 125 V CA -0.130 62.119 62.300 -0.084 0.000 0.865 125 V CB 0.963 32.665 31.823 -0.203 0.000 1.043 125 V HN -0.004 nan 8.190 nan 0.000 0.474 126 K N 2.115 122.505 120.400 -0.016 0.000 2.363 126 K HA 0.202 4.510 4.320 -0.020 0.000 0.215 126 K C 1.173 177.778 176.600 0.009 0.000 1.179 126 K CA 0.498 56.782 56.287 -0.005 0.000 0.856 126 K CB -0.144 32.356 32.500 0.000 0.000 1.371 126 K HN 0.670 nan 8.250 nan 0.000 0.455 127 S N -0.010 115.703 115.700 0.021 0.000 2.587 127 S HA 0.004 4.462 4.470 -0.020 0.000 0.260 127 S C 1.299 175.935 174.600 0.059 0.000 1.353 127 S CA 0.004 58.225 58.200 0.034 0.000 0.995 127 S CB 1.306 64.529 63.200 0.038 0.000 0.912 127 S HN 0.141 nan 8.310 nan 0.000 0.568 128 S N 0.597 116.338 115.700 0.067 0.000 2.428 128 S HA -0.103 4.355 4.470 -0.020 0.000 0.230 128 S C 2.001 176.704 174.600 0.171 0.000 1.014 128 S CA 1.218 59.482 58.200 0.107 0.000 0.957 128 S CB -1.033 62.213 63.200 0.077 0.000 0.784 128 S HN 0.920 nan 8.310 nan 0.000 0.499 129 S N 0.468 116.243 115.700 0.125 0.000 2.436 129 S HA -0.005 4.453 4.470 -0.020 0.000 0.228 129 S C 1.334 176.007 174.600 0.122 0.000 1.014 129 S CA 0.801 59.075 58.200 0.123 0.000 0.950 129 S CB -0.453 62.795 63.200 0.081 0.000 0.784 129 S HN 0.417 nan 8.310 nan 0.000 0.504 130 D N 1.469 121.933 120.400 0.108 0.000 2.144 130 D HA 0.053 4.681 4.640 -0.020 0.000 0.200 130 D C 1.765 178.155 176.300 0.150 0.000 0.978 130 D CA 0.515 54.573 54.000 0.097 0.000 0.833 130 D CB -0.396 40.436 40.800 0.054 0.000 0.961 130 D HN 0.306 nan 8.370 nan 0.000 0.470 131 L N 0.397 121.739 121.223 0.199 0.000 2.056 131 L HA -0.046 4.282 4.340 -0.020 0.000 0.207 131 L C 2.043 179.195 176.870 0.470 0.000 1.078 131 L CA 1.040 56.079 54.840 0.332 0.000 0.749 131 L CB -0.573 41.710 42.059 0.373 0.000 0.901 131 L HN 0.012 nan 8.230 nan 0.000 0.433 132 L N -0.328 121.126 121.223 0.385 0.000 2.042 132 L HA -0.213 4.114 4.340 -0.020 0.000 0.210 132 L C 2.700 179.594 176.870 0.041 0.000 1.076 132 L CA 1.855 56.765 54.840 0.116 0.000 0.749 132 L CB -0.693 41.407 42.059 0.069 0.000 0.893 132 L HN 0.302 nan 8.230 nan 0.000 0.432 133 R N -1.508 119.056 120.500 0.107 0.000 2.081 133 R HA -0.233 4.095 4.340 -0.020 0.000 0.235 133 R C 2.359 178.739 176.300 0.134 0.000 1.131 133 R CA 1.846 58.001 56.100 0.092 0.000 0.960 133 R CB -0.601 29.757 30.300 0.096 0.000 0.856 133 R HN 0.438 nan 8.270 nan 0.000 0.436 134 F N 0.489 120.439 119.950 -0.001 0.000 2.065 134 F HA -0.263 4.253 4.527 -0.018 0.000 0.298 134 F C 1.498 177.281 175.800 -0.028 0.000 1.112 134 F CA 1.627 59.584 58.000 -0.073 0.000 1.212 134 F CB -0.677 38.189 39.000 -0.224 0.000 0.975 134 F HN 0.026 nan 8.300 nan 0.000 0.476 135 Y N 0.404 120.681 120.300 -0.039 0.000 2.314 135 Y HA -0.152 4.386 4.550 -0.020 0.000 0.293 135 Y C 2.639 178.674 175.900 0.225 0.000 1.129 135 Y CA 1.433 59.523 58.100 -0.016 0.000 1.201 135 Y CB -0.897 37.512 38.460 -0.086 0.000 0.999 135 Y HN 0.146 nan 8.280 nan 0.000 0.541 136 Q N 0.120 120.021 119.800 0.168 0.000 2.119 136 Q HA -0.159 4.169 4.340 -0.020 0.000 0.201 136 Q C 1.366 177.476 176.000 0.183 0.000 0.972 136 Q CA 1.470 57.367 55.803 0.157 0.000 0.847 136 Q CB -0.520 28.221 28.738 0.004 0.000 0.903 136 Q HN 0.666 nan 8.270 nan 0.000 0.433 137 N N -0.766 118.004 118.700 0.118 0.000 2.422 137 N HA -0.056 4.672 4.740 -0.020 0.000 0.181 137 N C -0.007 175.538 175.510 0.057 0.000 1.080 137 N CA -0.396 52.696 53.050 0.069 0.000 0.893 137 N CB 0.102 38.622 38.487 0.055 0.000 0.973 137 N HN 0.167 nan 8.380 nan 0.000 0.456 138 W N 2.898 124.120 121.300 -0.131 0.000 2.264 138 W HA 0.039 4.687 4.660 -0.020 0.000 0.331 138 W C -0.572 175.845 176.519 -0.169 0.000 1.364 138 W CA -0.048 57.174 57.345 -0.205 0.000 1.253 138 W CB 0.543 29.825 29.460 -0.296 0.000 1.215 138 W HN -0.056 nan 8.180 nan 0.000 0.561 139 Q N 8.648 127.926 119.800 -0.870 0.000 2.368 139 Q HA 0.291 4.619 4.340 -0.020 0.000 0.263 139 Q C -2.066 173.097 176.000 -1.395 0.000 1.009 139 Q CA -2.132 53.097 55.803 -0.956 0.000 0.818 139 Q CB 1.100 29.543 28.738 -0.492 0.000 1.239 139 Q HN 0.390 nan 8.270 nan 0.000 0.464 140 P HA 0.056 nan 4.420 nan 0.000 0.268 140 P C -0.186 176.674 177.300 -0.733 0.000 1.205 140 P CA 0.088 62.429 63.100 -1.266 0.000 0.771 140 P CB 1.044 32.118 31.700 -1.042 0.000 0.858 141 A N 3.103 125.475 122.820 -0.748 0.000 2.081 141 A HA 0.137 4.445 4.320 -0.020 0.000 0.214 141 A C 0.349 177.502 177.584 -0.718 0.000 1.158 141 A CA 0.486 52.005 52.037 -0.863 0.000 0.724 141 A CB -0.134 18.063 19.000 -1.338 0.000 0.826 141 A HN 0.590 nan 8.150 nan 0.000 0.463 142 W N -2.371 118.859 121.300 -0.116 0.000 3.029 142 W HA 0.678 5.326 4.660 -0.020 0.000 0.339 142 W C 0.032 176.480 176.519 -0.119 0.000 1.198 142 W CA -1.439 55.849 57.345 -0.095 0.000 1.148 142 W CB 0.900 30.323 29.460 -0.061 0.000 1.451 142 W HN 0.119 nan 8.180 nan 0.000 0.564 143 A N 3.527 126.433 122.820 0.143 0.000 2.406 143 A HA 0.493 4.801 4.320 -0.020 0.000 0.243 143 A C -1.935 175.652 177.584 0.005 0.000 1.082 143 A CA -0.880 51.175 52.037 0.030 0.000 0.786 143 A CB -0.710 18.306 19.000 0.026 0.000 1.029 143 A HN 0.215 nan 8.150 nan 0.000 0.495 144 P HA 0.196 nan 4.420 nan 0.000 0.269 144 P C 0.695 177.830 177.300 -0.274 0.000 1.209 144 P CA 1.380 64.288 63.100 -0.320 0.000 0.776 144 P CB 0.658 32.047 31.700 -0.518 0.000 0.876 145 G N 1.917 110.511 108.800 -0.342 0.000 2.198 145 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.260 145 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.260 145 G C 0.627 175.482 174.900 -0.074 0.000 1.025 145 G CA 0.765 45.816 45.100 -0.083 0.000 0.769 145 G HN 0.778 nan 8.290 nan 0.000 0.507 146 T N -4.708 109.758 114.554 -0.147 0.000 2.987 146 T HA 0.452 4.790 4.350 -0.020 0.000 0.248 146 T C 0.698 175.243 174.700 -0.258 0.000 0.997 146 T CA 0.920 62.949 62.100 -0.119 0.000 1.013 146 T CB 0.599 69.425 68.868 -0.069 0.000 1.077 146 T HN 0.452 nan 8.240 nan 0.000 0.483 147 Q N 0.399 119.986 119.800 -0.355 0.000 2.389 147 Q HA 0.515 4.843 4.340 -0.020 0.000 0.277 147 Q C -1.481 174.315 176.000 -0.339 0.000 1.082 147 Q CA -0.840 54.658 55.803 -0.509 0.000 0.810 147 Q CB 3.292 31.327 28.738 -1.173 0.000 1.374 147 Q HN 0.235 nan 8.270 nan 0.000 0.422 148 R N 1.979 122.327 120.500 -0.255 0.000 2.338 148 R HA 0.545 4.873 4.340 -0.020 0.000 0.317 148 R C -1.607 174.711 176.300 0.029 0.000 0.968 148 R CA -0.548 55.507 56.100 -0.075 0.000 0.849 148 R CB 0.686 30.971 30.300 -0.026 0.000 1.128 148 R HN 0.465 nan 8.270 nan 0.000 0.448 149 L N 5.812 127.132 121.223 0.161 0.000 2.471 149 L HA 0.261 4.589 4.340 -0.020 0.000 0.263 149 L C -1.417 175.521 176.870 0.114 0.000 0.985 149 L CA -0.662 54.295 54.840 0.195 0.000 0.868 149 L CB 1.044 43.320 42.059 0.361 0.000 1.203 149 L HN 0.641 nan 8.230 nan 0.000 0.429 150 Y N 4.629 124.822 120.300 -0.178 0.000 2.881 150 Y HA 0.324 4.861 4.550 -0.021 0.000 0.335 150 Y C 0.116 175.848 175.900 -0.280 0.000 1.263 150 Y CA 1.056 58.825 58.100 -0.552 0.000 1.572 150 Y CB 0.394 38.604 38.460 -0.417 0.000 1.237 150 Y HN 0.817 nan 8.280 nan 0.000 0.568 151 A N 5.680 128.093 122.820 -0.677 0.000 2.488 151 A HA 0.304 4.612 4.320 -0.020 0.000 0.295 151 A C -0.153 177.326 177.584 -0.174 0.000 1.045 151 A CA -0.919 50.971 52.037 -0.246 0.000 0.703 151 A CB 0.951 19.958 19.000 0.012 0.000 1.271 151 A HN 0.791 nan 8.150 nan 0.000 0.400 152 N N 1.034 119.679 118.700 -0.092 0.000 2.270 152 N HA -0.128 4.600 4.740 -0.020 0.000 0.181 152 N C 1.942 177.516 175.510 0.107 0.000 1.016 152 N CA 1.793 54.861 53.050 0.030 0.000 0.870 152 N CB -0.033 38.535 38.487 0.135 0.000 0.979 152 N HN 0.822 nan 8.380 nan 0.000 0.431 153 S N -0.906 114.879 115.700 0.141 0.000 2.515 153 S HA 0.040 4.498 4.470 -0.020 0.000 0.231 153 S C 2.002 176.785 174.600 0.305 0.000 0.987 153 S CA 0.834 59.196 58.200 0.270 0.000 0.936 153 S CB 0.038 63.438 63.200 0.334 0.000 0.766 153 S HN 0.172 nan 8.310 nan 0.000 0.528 154 S N 1.125 116.944 115.700 0.198 0.000 2.339 154 S HA 0.162 4.620 4.470 -0.020 0.000 0.213 154 S C 1.614 176.303 174.600 0.149 0.000 1.033 154 S CA 0.542 58.849 58.200 0.178 0.000 0.950 154 S CB -0.510 62.811 63.200 0.201 0.000 0.893 154 S HN 0.436 nan 8.310 nan 0.000 0.492 155 I N 2.200 122.854 120.570 0.142 0.000 2.493 155 I HA 0.095 4.253 4.170 -0.020 0.000 0.254 155 I C 2.008 178.202 176.117 0.129 0.000 1.160 155 I CA 1.270 62.633 61.300 0.105 0.000 1.445 155 I CB -0.925 37.125 38.000 0.083 0.000 1.086 155 I HN 0.387 nan 8.210 nan 0.000 0.433 156 G N 0.406 109.254 108.800 0.081 0.000 2.418 156 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.217 156 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.217 156 G C 1.579 176.449 174.900 -0.051 0.000 1.158 156 G CA 0.949 46.037 45.100 -0.020 0.000 0.771 156 G HN 0.429 nan 8.290 nan 0.000 0.545 157 L N -0.259 120.983 121.223 0.031 0.000 2.093 157 L HA 0.165 4.493 4.340 -0.020 0.000 0.208 157 L C 2.407 179.227 176.870 -0.084 0.000 1.085 157 L CA 1.387 56.178 54.840 -0.082 0.000 0.755 157 L CB -0.693 41.255 42.059 -0.186 0.000 0.904 157 L HN 0.228 nan 8.230 nan 0.000 0.435 158 F N 0.406 120.293 119.950 -0.104 0.000 2.095 158 F HA -0.091 4.424 4.527 -0.020 0.000 0.298 158 F C 2.184 177.919 175.800 -0.107 0.000 1.104 158 F CA 1.831 59.774 58.000 -0.095 0.000 1.232 158 F CB -1.032 37.924 39.000 -0.074 0.000 0.987 158 F HN 0.114 nan 8.300 nan 0.000 0.475 159 G N -0.276 108.405 108.800 -0.198 0.000 2.446 159 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.217 159 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.217 159 G C 1.822 176.569 174.900 -0.255 0.000 1.168 159 G CA 0.973 45.934 45.100 -0.232 0.000 0.771 159 G HN 0.660 nan 8.290 nan 0.000 0.551 160 A N 0.372 122.992 122.820 -0.333 0.000 1.933 160 A HA 0.136 4.444 4.320 -0.020 0.000 0.218 160 A C 2.424 179.815 177.584 -0.322 0.000 1.175 160 A CA 1.234 53.088 52.037 -0.306 0.000 0.628 160 A CB -0.316 18.473 19.000 -0.352 0.000 0.814 160 A HN 0.363 nan 8.150 nan 0.000 0.444 161 L N -1.111 119.885 121.223 -0.378 0.000 2.179 161 L HA -0.066 4.262 4.340 -0.020 0.000 0.208 161 L C 3.020 179.596 176.870 -0.489 0.000 1.096 161 L CA 0.773 55.382 54.840 -0.385 0.000 0.779 161 L CB -0.577 41.304 42.059 -0.296 0.000 0.922 161 L HN 0.415 nan 8.230 nan 0.000 0.443 162 A N 0.432 122.891 122.820 -0.602 0.000 1.978 162 A HA -0.157 4.151 4.320 -0.020 0.000 0.220 162 A C 2.117 179.466 177.584 -0.392 0.000 1.170 162 A CA 1.939 53.598 52.037 -0.630 0.000 0.636 162 A CB -0.720 17.775 19.000 -0.841 0.000 0.810 162 A HN 0.353 nan 8.150 nan 0.000 0.448 163 V N -4.057 115.692 119.914 -0.276 0.000 3.649 163 V HA 0.084 4.192 4.120 -0.020 0.000 0.275 163 V C 1.680 177.675 176.094 -0.164 0.000 1.281 163 V CA 0.778 62.964 62.300 -0.191 0.000 1.143 163 V CB -0.402 31.344 31.823 -0.128 0.000 0.892 163 V HN 0.223 nan 8.190 nan 0.000 0.441 164 K N 1.613 121.899 120.400 -0.189 0.000 2.020 164 K HA -0.088 4.220 4.320 -0.020 0.000 0.212 164 K C 0.285 176.843 176.600 -0.070 0.000 1.050 164 K CA 2.276 58.489 56.287 -0.125 0.000 0.929 164 K CB -1.869 30.572 32.500 -0.098 0.000 0.714 164 K HN 0.460 nan 8.250 nan 0.000 0.443 165 P HA -0.147 nan 4.420 nan 0.000 0.216 165 P C 1.540 178.817 177.300 -0.037 0.000 1.153 165 P CA 1.862 64.955 63.100 -0.012 0.000 0.858 165 P CB -0.118 31.584 31.700 0.004 0.000 0.789 166 S N -1.448 114.211 115.700 -0.069 0.000 2.442 166 S HA -0.013 4.445 4.470 -0.020 0.000 0.236 166 S C 1.892 176.455 174.600 -0.062 0.000 1.007 166 S CA 1.221 59.379 58.200 -0.070 0.000 0.965 166 S CB -1.591 61.551 63.200 -0.096 0.000 0.773 166 S HN 0.327 nan 8.310 nan 0.000 0.504 167 G N 0.492 109.254 108.800 -0.063 0.000 2.184 167 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.264 167 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.264 167 G C -0.024 174.838 174.900 -0.064 0.000 0.975 167 G CA 0.533 45.599 45.100 -0.055 0.000 0.642 167 G HN 0.584 nan 8.290 nan 0.000 0.536 168 L N 1.462 122.637 121.223 -0.080 0.000 2.379 168 L HA 0.610 4.938 4.340 -0.020 0.000 0.269 168 L C 1.447 178.264 176.870 -0.088 0.000 1.084 168 L CA -0.292 54.495 54.840 -0.088 0.000 0.802 168 L CB 1.488 43.480 42.059 -0.112 0.000 1.175 168 L HN 0.381 nan 8.230 nan 0.000 0.448 169 S N 0.366 116.019 115.700 -0.078 0.000 2.600 169 S HA 0.071 4.529 4.470 -0.020 0.000 0.265 169 S C 0.856 175.422 174.600 -0.057 0.000 1.325 169 S CA -0.384 57.785 58.200 -0.052 0.000 1.002 169 S CB 0.535 63.711 63.200 -0.040 0.000 0.921 169 S HN 0.540 nan 8.310 nan 0.000 0.554 170 F N 1.239 121.096 119.950 -0.155 0.000 2.095 170 F HA -0.108 4.407 4.527 -0.020 0.000 0.298 170 F C 2.537 178.225 175.800 -0.187 0.000 1.104 170 F CA 2.301 60.194 58.000 -0.178 0.000 1.232 170 F CB -0.464 38.430 39.000 -0.176 0.000 0.987 170 F HN 0.941 nan 8.300 nan 0.000 0.475 171 E N -0.368 119.792 120.200 -0.066 0.000 2.110 171 E HA -0.289 4.049 4.350 -0.020 0.000 0.193 171 E C 2.268 178.721 176.600 -0.244 0.000 0.988 171 E CA 1.361 57.663 56.400 -0.163 0.000 0.804 171 E CB -0.271 29.413 29.700 -0.026 0.000 0.745 171 E HN 0.614 nan 8.360 nan 0.000 0.458 172 Q N -0.185 119.507 119.800 -0.179 0.000 2.030 172 Q HA -0.197 4.131 4.340 -0.020 0.000 0.204 172 Q C 2.144 178.001 176.000 -0.239 0.000 0.986 172 Q CA 1.778 57.481 55.803 -0.166 0.000 0.843 172 Q CB -0.196 28.471 28.738 -0.117 0.000 0.904 172 Q HN 0.393 nan 8.270 nan 0.000 0.420 173 A N 0.173 122.815 122.820 -0.297 0.000 1.902 173 A HA -0.232 4.076 4.320 -0.020 0.000 0.217 173 A C 1.975 179.287 177.584 -0.453 0.000 1.181 173 A CA 1.677 53.514 52.037 -0.334 0.000 0.623 173 A CB -0.556 18.238 19.000 -0.343 0.000 0.818 173 A HN 0.452 nan 8.150 nan 0.000 0.443 174 M N -0.588 118.607 119.600 -0.676 0.000 2.086 174 M HA -0.165 4.303 4.480 -0.020 0.000 0.261 174 M C 2.127 177.877 176.300 -0.916 0.000 1.067 174 M CA 1.778 56.538 55.300 -0.901 0.000 1.116 174 M CB -0.523 31.369 32.600 -1.180 0.000 1.348 174 M HN 0.400 nan 8.290 nan 0.000 0.407 175 Q N -0.628 118.776 119.800 -0.660 0.000 2.050 175 Q HA -0.152 4.176 4.340 -0.020 0.000 0.202 175 Q C 2.151 178.031 176.000 -0.200 0.000 0.980 175 Q CA 2.494 58.096 55.803 -0.336 0.000 0.840 175 Q CB -1.015 27.649 28.738 -0.122 0.000 0.898 175 Q HN 0.794 nan 8.270 nan 0.000 0.424 176 T N -2.152 112.284 114.554 -0.197 0.000 2.942 176 T HA 0.016 4.354 4.350 -0.020 0.000 0.265 176 T C 1.729 176.358 174.700 -0.119 0.000 1.062 176 T CA 0.585 62.608 62.100 -0.128 0.000 1.139 176 T CB 0.017 68.818 68.868 -0.112 0.000 0.883 176 T HN 0.183 nan 8.240 nan 0.000 0.468 177 R N -0.037 120.362 120.500 -0.168 0.000 2.265 177 R HA 0.382 4.710 4.340 -0.020 0.000 0.194 177 R C 1.545 177.797 176.300 -0.081 0.000 0.931 177 R CA 0.232 56.260 56.100 -0.120 0.000 1.032 177 R CB 0.386 30.602 30.300 -0.139 0.000 0.980 177 R HN 0.303 nan 8.270 nan 0.000 0.497 178 V N -0.860 118.975 119.914 -0.132 0.000 3.134 178 V HA 0.022 4.130 4.120 -0.020 0.000 0.222 178 V C 1.466 177.648 176.094 0.146 0.000 1.247 178 V CA 0.404 62.706 62.300 0.003 0.000 1.281 178 V CB -0.395 31.397 31.823 -0.052 0.000 1.169 178 V HN -0.044 nan 8.190 nan 0.000 0.512 179 F N 1.600 121.488 119.950 -0.102 0.000 2.043 179 F HA -0.211 4.304 4.527 -0.020 0.000 0.297 179 F C 2.650 178.380 175.800 -0.116 0.000 1.121 179 F CA 1.760 59.665 58.000 -0.157 0.000 1.199 179 F CB -1.367 37.463 39.000 -0.284 0.000 0.968 179 F HN 0.202 nan 8.300 nan 0.000 0.478 180 Q N -0.156 119.699 119.800 0.093 0.000 2.030 180 Q HA -0.186 4.142 4.340 -0.020 0.000 0.204 180 Q C -0.223 175.792 176.000 0.024 0.000 0.986 180 Q CA 2.171 57.986 55.803 0.020 0.000 0.843 180 Q CB -1.597 27.135 28.738 -0.010 0.000 0.904 180 Q HN 0.269 nan 8.270 nan 0.000 0.420 181 P HA -0.160 nan 4.420 nan 0.000 0.218 181 P C 0.616 177.949 177.300 0.055 0.000 1.148 181 P CA 1.224 64.345 63.100 0.034 0.000 0.822 181 P CB 0.056 31.777 31.700 0.034 0.000 0.784 182 L N -1.530 119.751 121.223 0.096 0.000 2.592 182 L HA 0.157 4.485 4.340 -0.020 0.000 0.227 182 L C 0.409 177.326 176.870 0.077 0.000 1.127 182 L CA 0.093 55.003 54.840 0.116 0.000 0.884 182 L CB -0.574 41.621 42.059 0.228 0.000 1.065 182 L HN -0.050 nan 8.230 nan 0.000 0.457 183 K N 0.863 121.286 120.400 0.039 0.000 3.096 183 K HA -0.169 4.139 4.320 -0.020 0.000 0.266 183 K C -0.240 176.343 176.600 -0.028 0.000 1.043 183 K CA 0.407 56.694 56.287 0.000 0.000 0.758 183 K CB -1.739 30.766 32.500 0.008 0.000 1.260 183 K HN 0.331 nan 8.250 nan 0.000 0.481 184 L N 1.343 122.528 121.223 -0.063 0.000 2.422 184 L HA 0.142 4.470 4.340 -0.020 0.000 0.256 184 L C 1.055 177.695 176.870 -0.384 0.000 1.202 184 L CA -0.495 54.230 54.840 -0.191 0.000 1.119 184 L CB 0.122 42.039 42.059 -0.237 0.000 1.383 184 L HN 0.163 nan 8.230 nan 0.000 0.411 185 N N -0.018 118.495 118.700 -0.312 0.000 2.461 185 N HA -0.045 4.683 4.740 -0.020 0.000 0.188 185 N C 0.321 175.241 175.510 -0.984 0.000 1.134 185 N CA 0.646 53.386 53.050 -0.516 0.000 0.878 185 N CB 0.198 38.493 38.487 -0.320 0.000 0.972 185 N HN 0.567 nan 8.380 nan 0.000 0.456 186 H N -1.189 117.484 119.070 -0.661 0.000 2.587 186 H HA 0.314 4.857 4.556 -0.021 0.000 0.245 186 H C -0.630 174.102 175.328 -0.994 0.000 1.238 186 H CA -0.163 55.477 56.048 -0.679 0.000 0.963 186 H CB 0.444 30.090 29.762 -0.193 0.000 1.904 186 H HN -0.178 nan 8.280 nan 0.000 0.584 187 T N 0.541 114.197 114.554 -1.497 0.000 2.841 187 T HA 0.380 4.718 4.350 -0.020 0.000 0.285 187 T C -1.095 172.667 174.700 -1.563 0.000 0.991 187 T CA -0.710 60.562 62.100 -1.380 0.000 0.966 187 T CB 1.055 69.023 68.868 -1.500 0.000 0.962 187 T HN 0.273 nan 8.240 nan 0.000 0.438 188 W N 1.655 122.649 121.300 -0.511 0.000 3.033 188 W HA 0.631 5.280 4.660 -0.019 0.000 0.336 188 W C 0.503 176.902 176.519 -0.200 0.000 1.173 188 W CA -0.927 56.246 57.345 -0.287 0.000 1.185 188 W CB 0.812 30.112 29.460 -0.266 0.000 1.425 188 W HN 0.438 nan 8.180 nan 0.000 0.536 189 I N 1.055 121.728 120.570 0.172 0.000 2.731 189 I HA 0.028 4.186 4.170 -0.020 0.000 0.260 189 I C -0.168 175.954 176.117 0.009 0.000 1.138 189 I CA 0.579 61.921 61.300 0.070 0.000 1.461 189 I CB -0.006 38.049 38.000 0.091 0.000 1.128 189 I HN 0.396 nan 8.210 nan 0.000 0.438 190 N N 0.179 118.892 118.700 0.021 0.000 2.442 190 N HA 0.292 5.019 4.740 -0.020 0.000 0.274 190 N C -0.877 174.525 175.510 -0.180 0.000 1.002 190 N CA -0.345 52.659 53.050 -0.076 0.000 0.910 190 N CB 2.428 40.879 38.487 -0.060 0.000 1.244 190 N HN -0.216 nan 8.380 nan 0.000 0.492 191 V N 3.550 123.262 119.914 -0.336 0.000 2.485 191 V HA 0.152 4.260 4.120 -0.020 0.000 0.287 191 V C -1.761 173.999 176.094 -0.557 0.000 1.022 191 V CA -0.918 61.016 62.300 -0.611 0.000 1.067 191 V CB 0.063 31.459 31.823 -0.712 0.000 0.967 191 V HN 0.582 nan 8.190 nan 0.000 0.479 192 P HA 0.266 nan 4.420 nan 0.000 0.274 192 P C -2.084 174.982 177.300 -0.390 0.000 1.231 192 P CA -1.597 61.177 63.100 -0.543 0.000 0.790 192 P CB 0.255 31.541 31.700 -0.690 0.000 0.951 193 P HA -0.232 nan 4.420 nan 0.000 0.216 193 P C 1.170 178.380 177.300 -0.150 0.000 1.150 193 P CA 1.901 64.908 63.100 -0.155 0.000 0.843 193 P CB -0.332 31.303 31.700 -0.107 0.000 0.787 194 A N -0.188 122.524 122.820 -0.181 0.000 2.019 194 A HA -0.175 4.133 4.320 -0.020 0.000 0.219 194 A C 1.818 179.322 177.584 -0.135 0.000 1.164 194 A CA 1.465 53.420 52.037 -0.136 0.000 0.644 194 A CB -0.711 18.211 19.000 -0.130 0.000 0.805 194 A HN 0.128 nan 8.150 nan 0.000 0.449 195 E N -0.197 119.860 120.200 -0.239 0.000 2.481 195 E HA 0.013 4.351 4.350 -0.020 0.000 0.198 195 E C 1.118 177.644 176.600 -0.122 0.000 1.027 195 E CA 0.147 56.436 56.400 -0.185 0.000 0.900 195 E CB -0.155 29.325 29.700 -0.366 0.000 0.993 195 E HN 0.759 nan 8.360 nan 0.000 0.482 196 E N 1.425 121.560 120.200 -0.109 0.000 2.265 196 E HA -0.194 4.144 4.350 -0.020 0.000 0.196 196 E C 1.816 178.438 176.600 0.036 0.000 0.996 196 E CA 0.956 57.346 56.400 -0.017 0.000 0.832 196 E CB -0.213 29.479 29.700 -0.014 0.000 0.756 196 E HN 0.308 nan 8.360 nan 0.000 0.491 197 K N 0.521 120.936 120.400 0.025 0.000 2.283 197 K HA -0.094 4.213 4.320 -0.020 0.000 0.202 197 K C 1.109 177.747 176.600 0.062 0.000 1.048 197 K CA 1.476 57.792 56.287 0.049 0.000 0.948 197 K CB -0.076 32.447 32.500 0.038 0.000 0.742 197 K HN 0.052 nan 8.250 nan 0.000 0.458 198 N N -0.520 118.215 118.700 0.059 0.000 2.236 198 N HA 0.006 4.734 4.740 -0.020 0.000 0.196 198 N C -0.828 174.738 175.510 0.093 0.000 1.114 198 N CA -0.407 52.683 53.050 0.066 0.000 0.859 198 N CB 0.297 38.823 38.487 0.065 0.000 0.982 198 N HN 0.183 nan 8.380 nan 0.000 0.493 199 Y N 2.491 122.734 120.300 -0.094 0.000 2.624 199 Y HA 0.289 4.829 4.550 -0.016 0.000 0.354 199 Y C 0.441 176.269 175.900 -0.120 0.000 1.051 199 Y CA -1.314 56.690 58.100 -0.160 0.000 1.377 199 Y CB 0.109 38.403 38.460 -0.278 0.000 1.168 199 Y HN 0.005 nan 8.280 nan 0.000 0.525 200 A N 5.982 128.873 122.820 0.117 0.000 2.448 200 A HA 0.018 4.326 4.320 -0.020 0.000 0.239 200 A C -1.057 176.590 177.584 0.105 0.000 1.080 200 A CA -0.119 51.963 52.037 0.076 0.000 0.779 200 A CB 0.327 19.294 19.000 -0.054 0.000 1.026 200 A HN 0.928 nan 8.150 nan 0.000 0.499 201 W N -0.184 121.160 121.300 0.074 0.000 2.449 201 W HA 0.517 5.173 4.660 -0.006 0.000 0.331 201 W C 0.768 177.044 176.519 -0.404 0.000 1.119 201 W CA 0.377 57.577 57.345 -0.243 0.000 1.240 201 W CB 1.456 30.597 29.460 -0.532 0.000 1.251 201 W HN 0.934 nan 8.180 nan 0.000 0.576 202 G N 0.947 109.600 108.800 -0.246 0.000 2.437 202 G HA2 0.558 4.506 3.960 -0.020 0.000 0.319 202 G HA3 0.558 4.506 3.960 -0.020 0.000 0.319 202 G C -2.213 172.346 174.900 -0.569 0.000 1.158 202 G CA -0.456 44.225 45.100 -0.699 0.000 0.899 202 G HN 0.402 nan 8.290 nan 0.000 0.502 203 Y N -0.294 119.918 120.300 -0.145 0.000 2.373 203 Y HA 0.549 5.085 4.550 -0.022 0.000 0.336 203 Y C 0.382 176.273 175.900 -0.014 0.000 0.979 203 Y CA -0.840 57.230 58.100 -0.050 0.000 1.080 203 Y CB 2.350 40.784 38.460 -0.044 0.000 1.190 203 Y HN 0.453 nan 8.280 nan 0.000 0.446 204 R N 2.827 123.389 120.500 0.103 0.000 2.483 204 R HA 0.293 4.621 4.340 -0.020 0.000 0.303 204 R C -0.651 175.692 176.300 0.071 0.000 0.987 204 R CA -0.323 55.827 56.100 0.083 0.000 0.881 204 R CB 0.696 31.032 30.300 0.060 0.000 1.177 204 R HN 0.957 nan 8.270 nan 0.000 0.451 205 E N 2.519 122.761 120.200 0.070 0.000 2.476 205 E HA -0.258 4.079 4.350 -0.020 0.000 0.251 205 E C 0.517 177.147 176.600 0.049 0.000 1.130 205 E CA 0.805 57.234 56.400 0.048 0.000 0.736 205 E CB -1.037 28.683 29.700 0.033 0.000 1.298 205 E HN 1.191 nan 8.360 nan 0.000 0.400 206 G N -0.524 108.326 108.800 0.083 0.000 2.179 206 G HA2 -0.336 3.612 3.960 -0.020 0.000 0.260 206 G HA3 -0.336 3.612 3.960 -0.020 0.000 0.260 206 G C 0.161 175.137 174.900 0.127 0.000 0.977 206 G CA 0.730 45.884 45.100 0.090 0.000 0.641 206 G HN 0.108 nan 8.290 nan 0.000 0.533 207 K N 0.813 121.263 120.400 0.084 0.000 2.156 207 K HA 0.715 5.023 4.320 -0.020 0.000 0.271 207 K C 0.459 176.989 176.600 -0.118 0.000 0.995 207 K CA 0.121 56.404 56.287 -0.008 0.000 0.890 207 K CB 1.681 34.160 32.500 -0.036 0.000 1.073 207 K HN 0.614 nan 8.250 nan 0.000 0.454 208 A N 2.517 125.146 122.820 -0.318 0.000 2.454 208 A HA 0.428 4.736 4.320 -0.020 0.000 0.260 208 A C 0.142 177.512 177.584 -0.357 0.000 1.106 208 A CA -0.397 51.225 52.037 -0.693 0.000 0.780 208 A CB -0.050 18.346 19.000 -1.006 0.000 1.044 208 A HN 0.530 nan 8.150 nan 0.000 0.498 209 V N 0.829 120.656 119.914 -0.145 0.000 3.147 209 V HA 0.709 4.817 4.120 -0.020 0.000 0.306 209 V C -0.783 175.429 176.094 0.195 0.000 1.209 209 V CA -0.826 61.522 62.300 0.080 0.000 1.023 209 V CB 1.327 33.184 31.823 0.058 0.000 1.059 209 V HN 0.980 nan 8.190 nan 0.000 0.435 210 H N 0.271 119.471 119.070 0.216 0.000 2.747 210 H HA 0.685 5.231 4.556 -0.016 0.000 0.371 210 H C -0.587 174.832 175.328 0.152 0.000 1.161 210 H CA -0.931 55.181 56.048 0.108 0.000 1.167 210 H CB 2.304 31.983 29.762 -0.138 0.000 1.732 210 H HN 0.821 nan 8.280 nan 0.000 0.544 211 V N 2.422 122.518 119.914 0.304 0.000 2.694 211 V HA -0.015 4.093 4.120 -0.020 0.000 0.306 211 V C -0.192 176.016 176.094 0.190 0.000 1.054 211 V CA 0.458 62.891 62.300 0.223 0.000 1.161 211 V CB 0.754 32.708 31.823 0.218 0.000 0.916 211 V HN 0.736 nan 8.190 nan 0.000 0.490 212 S N 7.149 122.945 115.700 0.160 0.000 2.610 212 S HA 0.515 4.973 4.470 -0.020 0.000 0.273 212 S C -2.314 172.372 174.600 0.144 0.000 1.274 212 S CA -0.700 57.580 58.200 0.132 0.000 1.023 212 S CB 1.237 64.497 63.200 0.100 0.000 0.962 212 S HN 0.824 nan 8.310 nan 0.000 0.523 213 P HA 0.457 nan 4.420 nan 0.000 0.269 213 P C -0.230 177.123 177.300 0.089 0.000 1.209 213 P CA -0.077 63.072 63.100 0.081 0.000 0.776 213 P CB 0.482 32.209 31.700 0.045 0.000 0.876 214 G N 0.219 109.066 108.800 0.078 0.000 2.698 214 G HA2 0.554 4.502 3.960 -0.020 0.000 0.293 214 G HA3 0.554 4.502 3.960 -0.020 0.000 0.293 214 G C -1.381 173.520 174.900 0.002 0.000 1.437 214 G CA -0.560 44.586 45.100 0.077 0.000 0.852 214 G HN 0.536 nan 8.290 nan 0.000 0.499 215 A N 0.492 123.302 122.820 -0.018 0.000 2.520 215 A HA 0.519 4.827 4.320 -0.020 0.000 0.245 215 A C 1.423 178.957 177.584 -0.083 0.000 1.072 215 A CA 0.493 52.498 52.037 -0.053 0.000 0.761 215 A CB -0.435 18.528 19.000 -0.062 0.000 1.004 215 A HN 1.742 nan 8.150 nan 0.000 0.499 216 L N 0.532 121.676 121.223 -0.133 0.000 4.001 216 L HA -0.320 4.008 4.340 -0.020 0.000 0.413 216 L C 1.180 177.832 176.870 -0.364 0.000 1.185 216 L CA 0.689 55.398 54.840 -0.218 0.000 0.963 216 L CB -1.792 40.196 42.059 -0.118 0.000 1.976 216 L HN 1.011 nan 8.230 nan 0.000 0.939 217 D N 0.202 120.353 120.400 -0.415 0.000 2.117 217 D HA -0.126 4.501 4.640 -0.020 0.000 0.198 217 D C 1.957 177.828 176.300 -0.714 0.000 0.982 217 D CA 1.389 54.875 54.000 -0.856 0.000 0.828 217 D CB -0.069 40.428 40.800 -0.506 0.000 0.967 217 D HN 0.440 nan 8.370 nan 0.000 0.464 218 A N 0.769 123.343 122.820 -0.410 0.000 1.908 218 A HA -0.216 4.092 4.320 -0.020 0.000 0.218 218 A C 2.089 179.471 177.584 -0.338 0.000 1.181 218 A CA 1.901 53.783 52.037 -0.260 0.000 0.627 218 A CB -0.639 18.293 19.000 -0.113 0.000 0.818 218 A HN 0.217 nan 8.150 nan 0.000 0.445 219 E N -0.432 119.370 120.200 -0.664 0.000 2.158 219 E HA 0.150 4.488 4.350 -0.020 0.000 0.191 219 E C 1.943 178.388 176.600 -0.258 0.000 0.982 219 E CA 1.170 57.135 56.400 -0.725 0.000 0.823 219 E CB -0.214 28.963 29.700 -0.872 0.000 0.766 219 E HN 0.595 nan 8.360 nan 0.000 0.468 220 A N -0.342 122.316 122.820 -0.270 0.000 2.035 220 A HA 0.105 4.413 4.320 -0.020 0.000 0.208 220 A C 0.719 178.359 177.584 0.093 0.000 1.206 220 A CA 0.553 52.554 52.037 -0.060 0.000 0.773 220 A CB 0.029 19.044 19.000 0.025 0.000 0.878 220 A HN 0.393 nan 8.150 nan 0.000 0.469 221 Y N -4.110 116.211 120.300 0.036 0.000 2.979 221 Y HA 0.477 5.014 4.550 -0.020 0.000 0.251 221 Y C 0.748 176.670 175.900 0.038 0.000 1.092 221 Y CA -0.542 57.594 58.100 0.060 0.000 1.206 221 Y CB -0.426 38.076 38.460 0.070 0.000 1.254 221 Y HN -0.005 nan 8.280 nan 0.000 0.625 222 G N 0.731 109.477 108.800 -0.090 0.000 3.337 222 G HA2 0.391 4.339 3.960 -0.020 0.000 0.246 222 G HA3 0.391 4.339 3.960 -0.020 0.000 0.246 222 G C -0.338 174.547 174.900 -0.025 0.000 1.131 222 G CA 0.014 45.084 45.100 -0.050 0.000 0.773 222 G HN 0.122 nan 8.290 nan 0.000 0.544 223 V N 0.536 120.438 119.914 -0.020 0.000 2.509 223 V HA 0.446 4.554 4.120 -0.020 0.000 0.284 223 V C -0.293 175.720 176.094 -0.135 0.000 1.047 223 V CA -0.486 61.749 62.300 -0.108 0.000 0.952 223 V CB 1.519 33.203 31.823 -0.232 0.000 0.988 223 V HN 0.131 nan 8.190 nan 0.000 0.469 224 K N 2.368 122.654 120.400 -0.190 0.000 2.316 224 K HA 0.812 5.120 4.320 -0.020 0.000 0.251 224 K C -0.541 175.941 176.600 -0.196 0.000 0.934 224 K CA -0.229 55.946 56.287 -0.187 0.000 0.802 224 K CB 2.031 34.347 32.500 -0.306 0.000 1.171 224 K HN 0.716 nan 8.250 nan 0.000 0.426 225 S N 0.036 115.680 115.700 -0.093 0.000 2.615 225 S HA 0.610 5.068 4.470 -0.020 0.000 0.269 225 S C -1.240 173.410 174.600 0.083 0.000 1.161 225 S CA -0.716 57.419 58.200 -0.108 0.000 0.817 225 S CB 0.900 63.987 63.200 -0.189 0.000 1.131 225 S HN 0.677 nan 8.310 nan 0.000 0.467 226 T N 0.278 114.864 114.554 0.055 0.000 2.927 226 T HA 0.521 4.859 4.350 -0.020 0.000 0.281 226 T C 1.245 176.020 174.700 0.124 0.000 0.998 226 T CA -0.538 61.640 62.100 0.131 0.000 1.019 226 T CB 0.846 69.728 68.868 0.024 0.000 1.061 226 T HN 0.463 nan 8.240 nan 0.000 0.518 227 I N 0.647 121.302 120.570 0.143 0.000 2.454 227 I HA -0.043 4.115 4.170 -0.020 0.000 0.254 227 I C 2.283 178.483 176.117 0.139 0.000 1.156 227 I CA 1.428 62.817 61.300 0.148 0.000 1.433 227 I CB -0.610 37.493 38.000 0.172 0.000 1.082 227 I HN 0.818 nan 8.210 nan 0.000 0.432 228 E N -0.051 120.116 120.200 -0.055 0.000 2.047 228 E HA -0.211 4.127 4.350 -0.020 0.000 0.191 228 E C 1.667 178.313 176.600 0.076 0.000 0.987 228 E CA 1.383 57.734 56.400 -0.082 0.000 0.799 228 E CB -0.136 29.386 29.700 -0.298 0.000 0.752 228 E HN 0.466 nan 8.360 nan 0.000 0.449 229 D N 0.054 120.473 120.400 0.031 0.000 2.178 229 D HA -0.109 4.519 4.640 -0.020 0.000 0.202 229 D C 1.792 178.184 176.300 0.153 0.000 0.974 229 D CA 0.854 54.880 54.000 0.042 0.000 0.841 229 D CB 0.032 40.782 40.800 -0.083 0.000 0.953 229 D HN 0.070 nan 8.370 nan 0.000 0.478 230 M N 0.153 119.862 119.600 0.183 0.000 2.254 230 M HA 0.033 4.501 4.480 -0.020 0.000 0.265 230 M C 2.169 178.645 176.300 0.293 0.000 1.066 230 M CA 0.583 56.058 55.300 0.292 0.000 1.123 230 M CB -0.980 31.772 32.600 0.254 0.000 1.388 230 M HN -0.029 nan 8.290 nan 0.000 0.425 231 A N -0.251 122.715 122.820 0.243 0.000 1.930 231 A HA -0.166 4.142 4.320 -0.020 0.000 0.217 231 A C 2.379 180.034 177.584 0.118 0.000 1.175 231 A CA 1.626 53.769 52.037 0.177 0.000 0.627 231 A CB -0.636 18.504 19.000 0.233 0.000 0.815 231 A HN 0.455 nan 8.150 nan 0.000 0.443 232 R N -1.350 119.245 120.500 0.158 0.000 2.092 232 R HA -0.142 4.186 4.340 -0.020 0.000 0.231 232 R C 2.110 178.514 176.300 0.174 0.000 1.119 232 R CA 1.334 57.508 56.100 0.123 0.000 0.970 232 R CB -0.348 30.026 30.300 0.122 0.000 0.864 232 R HN 0.837 nan 8.270 nan 0.000 0.440 233 W N 0.462 121.785 121.300 0.038 0.000 2.358 233 W HA -0.184 4.465 4.660 -0.019 0.000 0.303 233 W C 1.327 177.803 176.519 -0.072 0.000 1.208 233 W CA 1.094 58.462 57.345 0.038 0.000 1.274 233 W CB 0.006 29.542 29.460 0.127 0.000 1.138 233 W HN -0.048 nan 8.180 nan 0.000 0.515 234 V N 1.367 121.228 119.914 -0.088 0.000 2.358 234 V HA -0.338 3.770 4.120 -0.020 0.000 0.246 234 V C 2.399 178.174 176.094 -0.531 0.000 1.047 234 V CA 2.225 64.270 62.300 -0.424 0.000 1.035 234 V CB -1.081 30.613 31.823 -0.215 0.000 0.658 234 V HN 0.230 nan 8.190 nan 0.000 0.452 235 Q N -0.179 119.451 119.800 -0.284 0.000 2.096 235 Q HA -0.198 4.130 4.340 -0.020 0.000 0.204 235 Q C 2.506 178.326 176.000 -0.301 0.000 0.982 235 Q CA 2.048 57.695 55.803 -0.260 0.000 0.850 235 Q CB -0.268 28.387 28.738 -0.138 0.000 0.901 235 Q HN 0.609 nan 8.270 nan 0.000 0.422 236 S N 0.813 116.353 115.700 -0.267 0.000 2.382 236 S HA -0.091 4.367 4.470 -0.020 0.000 0.228 236 S C 1.516 175.870 174.600 -0.410 0.000 1.027 236 S CA 0.959 59.008 58.200 -0.252 0.000 0.991 236 S CB -0.182 62.941 63.200 -0.129 0.000 0.823 236 S HN 0.381 nan 8.310 nan 0.000 0.469 237 N N 1.034 119.324 118.700 -0.682 0.000 2.409 237 N HA 0.122 4.850 4.740 -0.020 0.000 0.179 237 N C 1.564 176.594 175.510 -0.799 0.000 1.032 237 N CA 0.480 53.045 53.050 -0.808 0.000 0.898 237 N CB -0.113 37.676 38.487 -1.163 0.000 0.971 237 N HN 0.337 nan 8.380 nan 0.000 0.441 238 L N 0.510 121.246 121.223 -0.811 0.000 2.072 238 L HA -0.027 4.300 4.340 -0.020 0.000 0.205 238 L C 0.346 177.029 176.870 -0.311 0.000 1.079 238 L CA 1.162 55.667 54.840 -0.559 0.000 0.752 238 L CB 0.134 41.907 42.059 -0.477 0.000 0.906 238 L HN -0.067 nan 8.230 nan 0.000 0.436 239 K N -0.440 119.793 120.400 -0.278 0.000 2.753 239 K HA 0.192 4.500 4.320 -0.020 0.000 0.185 239 K C -1.913 174.592 176.600 -0.159 0.000 1.071 239 K CA -1.177 54.999 56.287 -0.184 0.000 0.999 239 K CB 1.432 33.840 32.500 -0.152 0.000 1.244 239 K HN -0.130 nan 8.250 nan 0.000 0.594 240 P HA -0.157 nan 4.420 nan 0.000 0.218 240 P C 0.993 178.248 177.300 -0.075 0.000 1.149 240 P CA 0.966 63.998 63.100 -0.113 0.000 0.817 240 P CB 0.280 31.918 31.700 -0.102 0.000 0.785 241 L N -0.067 121.113 121.223 -0.072 0.000 2.265 241 L HA -0.112 4.216 4.340 -0.020 0.000 0.215 241 L C 1.721 178.562 176.870 -0.049 0.000 1.117 241 L CA 1.360 56.167 54.840 -0.054 0.000 0.782 241 L CB -1.106 40.921 42.059 -0.053 0.000 0.914 241 L HN -0.116 nan 8.230 nan 0.000 0.441 242 D N -0.118 120.247 120.400 -0.059 0.000 2.349 242 D HA 0.136 4.764 4.640 -0.020 0.000 0.224 242 D C 0.699 176.976 176.300 -0.039 0.000 1.029 242 D CA 0.496 54.466 54.000 -0.051 0.000 0.879 242 D CB 0.103 40.866 40.800 -0.061 0.000 0.906 242 D HN 0.254 nan 8.370 nan 0.000 0.528 243 I N 1.307 121.855 120.570 -0.036 0.000 2.371 243 I HA 0.045 4.203 4.170 -0.020 0.000 0.290 243 I C 1.468 177.577 176.117 -0.014 0.000 1.028 243 I CA -0.372 60.916 61.300 -0.020 0.000 1.345 243 I CB 1.083 39.075 38.000 -0.014 0.000 1.407 243 I HN -0.180 nan 8.210 nan 0.000 0.501 244 N N 3.869 122.564 118.700 -0.008 0.000 2.171 244 N HA -0.085 4.643 4.740 -0.020 0.000 0.184 244 N C 0.107 175.615 175.510 -0.004 0.000 1.021 244 N CA 0.887 53.932 53.050 -0.008 0.000 0.854 244 N CB 0.109 38.592 38.487 -0.007 0.000 0.994 244 N HN 0.561 nan 8.380 nan 0.000 0.426 245 E N 1.981 122.182 120.200 0.001 0.000 2.491 245 E HA -0.020 4.318 4.350 -0.020 0.000 0.250 245 E C 0.939 177.540 176.600 0.003 0.000 1.061 245 E CA 0.250 56.652 56.400 0.003 0.000 0.942 245 E CB 0.467 30.172 29.700 0.009 0.000 0.957 245 E HN 0.191 nan 8.360 nan 0.000 0.480 246 K N 1.605 122.005 120.400 -0.000 0.000 2.001 246 K HA -0.207 4.100 4.320 -0.020 0.000 0.214 246 K C 1.992 178.595 176.600 0.005 0.000 1.050 246 K CA 2.048 58.335 56.287 -0.000 0.000 0.934 246 K CB -0.465 32.034 32.500 -0.002 0.000 0.718 246 K HN 0.629 nan 8.250 nan 0.000 0.443 247 T N 0.603 115.161 114.554 0.006 0.000 2.833 247 T HA -0.133 4.205 4.350 -0.020 0.000 0.269 247 T C 1.904 176.617 174.700 0.022 0.000 1.054 247 T CA 1.000 63.108 62.100 0.012 0.000 1.135 247 T CB -0.262 68.609 68.868 0.005 0.000 0.869 247 T HN 0.057 nan 8.240 nan 0.000 0.466 248 L N 1.250 122.487 121.223 0.023 0.000 2.093 248 L HA 0.080 4.408 4.340 -0.020 0.000 0.208 248 L C 2.796 179.689 176.870 0.038 0.000 1.085 248 L CA 1.794 56.660 54.840 0.042 0.000 0.755 248 L CB -1.025 41.062 42.059 0.047 0.000 0.904 248 L HN 0.419 nan 8.230 nan 0.000 0.435 249 Q N -0.970 118.841 119.800 0.018 0.000 2.084 249 Q HA -0.268 4.060 4.340 -0.020 0.000 0.202 249 Q C 2.120 178.125 176.000 0.008 0.000 0.978 249 Q CA 2.086 57.890 55.803 0.002 0.000 0.844 249 Q CB -0.136 28.597 28.738 -0.008 0.000 0.898 249 Q HN 0.674 nan 8.270 nan 0.000 0.426 250 Q N -0.507 119.303 119.800 0.017 0.000 2.079 250 Q HA -0.098 4.230 4.340 -0.020 0.000 0.200 250 Q C 2.123 178.152 176.000 0.049 0.000 0.974 250 Q CA 1.154 56.972 55.803 0.025 0.000 0.840 250 Q CB -0.284 28.469 28.738 0.026 0.000 0.898 250 Q HN 0.580 nan 8.270 nan 0.000 0.430 251 G N 1.376 110.213 108.800 0.061 0.000 2.440 251 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.218 251 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.218 251 G C 1.432 176.401 174.900 0.116 0.000 1.154 251 G CA 0.715 45.872 45.100 0.094 0.000 0.767 251 G HN 0.219 nan 8.290 nan 0.000 0.552 252 I N 0.250 120.871 120.570 0.085 0.000 2.226 252 I HA -0.203 3.955 4.170 -0.020 0.000 0.245 252 I C 2.976 179.129 176.117 0.061 0.000 1.100 252 I CA 1.242 62.583 61.300 0.068 0.000 1.374 252 I CB -0.460 37.526 38.000 -0.024 0.000 1.057 252 I HN 0.313 nan 8.210 nan 0.000 0.413 253 Q N 0.579 120.400 119.800 0.034 0.000 2.084 253 Q HA -0.155 4.173 4.340 -0.020 0.000 0.202 253 Q C 2.391 178.427 176.000 0.060 0.000 0.978 253 Q CA 1.260 57.076 55.803 0.020 0.000 0.844 253 Q CB -0.071 28.667 28.738 -0.000 0.000 0.898 253 Q HN 0.522 nan 8.270 nan 0.000 0.426 254 L N -0.006 121.277 121.223 0.101 0.000 2.141 254 L HA -0.130 4.198 4.340 -0.020 0.000 0.209 254 L C 2.369 179.395 176.870 0.260 0.000 1.094 254 L CA 0.763 55.701 54.840 0.163 0.000 0.763 254 L CB -0.484 41.678 42.059 0.171 0.000 0.908 254 L HN 0.205 nan 8.230 nan 0.000 0.437 255 A N -0.842 122.129 122.820 0.252 0.000 2.066 255 A HA -0.161 4.147 4.320 -0.020 0.000 0.218 255 A C 2.049 179.861 177.584 0.381 0.000 1.157 255 A CA 1.042 53.283 52.037 0.340 0.000 0.670 255 A CB -0.212 19.017 19.000 0.383 0.000 0.804 255 A HN 0.475 nan 8.150 nan 0.000 0.453 256 Q N -0.021 119.919 119.800 0.233 0.000 2.319 256 Q HA 0.181 4.509 4.340 -0.020 0.000 0.202 256 Q C -0.142 175.882 176.000 0.040 0.000 0.896 256 Q CA -0.303 55.576 55.803 0.127 0.000 0.942 256 Q CB 0.405 29.142 28.738 -0.002 0.000 1.083 256 Q HN 0.507 nan 8.270 nan 0.000 0.510 257 S N 0.875 116.581 115.700 0.011 0.000 2.585 257 S HA 0.241 4.699 4.470 -0.020 0.000 0.273 257 S C 0.036 174.440 174.600 -0.326 0.000 1.339 257 S CA -0.229 57.827 58.200 -0.241 0.000 1.028 257 S CB 0.628 63.561 63.200 -0.444 0.000 0.906 257 S HN 0.225 nan 8.310 nan 0.000 0.528 258 R N 1.398 121.681 120.500 -0.362 0.000 2.198 258 R HA 0.248 4.576 4.340 -0.020 0.000 0.339 258 R C -0.353 175.759 176.300 -0.313 0.000 1.020 258 R CA -0.146 55.845 56.100 -0.182 0.000 0.864 258 R CB 0.379 30.570 30.300 -0.181 0.000 1.105 258 R HN 0.687 nan 8.270 nan 0.000 0.463 259 Y N 0.749 121.057 120.300 0.014 0.000 2.389 259 Y HA 0.129 4.667 4.550 -0.020 0.000 0.292 259 Y C 0.173 175.756 175.900 -0.528 0.000 1.117 259 Y CA 0.399 58.345 58.100 -0.256 0.000 1.195 259 Y CB 0.487 38.830 38.460 -0.196 0.000 1.076 259 Y HN 0.468 nan 8.280 nan 0.000 0.548 260 W N -0.407 121.066 121.300 0.289 0.000 3.083 260 W HA 0.570 5.219 4.660 -0.020 0.000 0.333 260 W C -0.914 175.716 176.519 0.186 0.000 1.217 260 W CA -1.046 56.424 57.345 0.209 0.000 1.170 260 W CB 1.084 30.652 29.460 0.181 0.000 1.437 260 W HN -0.462 nan 8.180 nan 0.000 0.557 261 Q N 1.411 121.412 119.800 0.334 0.000 2.337 261 Q HA 0.670 4.998 4.340 -0.020 0.000 0.270 261 Q C -1.049 174.974 176.000 0.038 0.000 1.043 261 Q CA -0.578 55.253 55.803 0.046 0.000 0.794 261 Q CB 2.180 30.872 28.738 -0.077 0.000 1.281 261 Q HN 0.505 nan 8.270 nan 0.000 0.446 262 T N 0.863 115.392 114.554 -0.041 0.000 2.965 262 T HA 0.661 4.999 4.350 -0.020 0.000 0.306 262 T C 0.586 175.243 174.700 -0.071 0.000 0.991 262 T CA 0.172 62.258 62.100 -0.023 0.000 1.001 262 T CB 1.172 70.051 68.868 0.017 0.000 0.984 262 T HN 1.053 nan 8.240 nan 0.000 0.446 263 G N 3.922 112.678 108.800 -0.073 0.000 2.561 263 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.289 263 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.289 263 G C 0.244 175.068 174.900 -0.127 0.000 1.169 263 G CA 0.507 45.561 45.100 -0.076 0.000 0.980 263 G HN 0.714 nan 8.290 nan 0.000 0.550 264 D N 1.016 121.350 120.400 -0.110 0.000 2.349 264 D HA 0.178 4.806 4.640 -0.020 0.000 0.214 264 D C 1.178 177.378 176.300 -0.168 0.000 1.063 264 D CA 0.235 54.160 54.000 -0.126 0.000 0.847 264 D CB 0.245 41.014 40.800 -0.052 0.000 0.933 264 D HN 0.401 nan 8.370 nan 0.000 0.513 265 M N 0.658 120.159 119.600 -0.166 0.000 2.423 265 M HA 0.299 4.767 4.480 -0.020 0.000 0.335 265 M C -1.493 174.690 176.300 -0.195 0.000 1.177 265 M CA -0.473 54.794 55.300 -0.055 0.000 1.038 265 M CB 1.409 34.064 32.600 0.093 0.000 1.641 265 M HN -0.241 nan 8.290 nan 0.000 0.455 266 Y N 1.774 122.189 120.300 0.191 0.000 2.393 266 Y HA 0.390 4.928 4.550 -0.020 0.000 0.341 266 Y C -0.392 175.672 175.900 0.274 0.000 0.988 266 Y CA -0.673 57.551 58.100 0.206 0.000 1.078 266 Y CB 1.629 40.175 38.460 0.143 0.000 1.203 266 Y HN 0.561 nan 8.280 nan 0.000 0.453 267 Q N 1.783 121.870 119.800 0.478 0.000 2.303 267 Q HA 0.592 4.920 4.340 -0.020 0.000 0.257 267 Q C -0.089 176.223 176.000 0.519 0.000 0.941 267 Q CA -0.236 55.855 55.803 0.481 0.000 0.931 267 Q CB 1.261 30.300 28.738 0.503 0.000 1.215 267 Q HN 0.897 nan 8.270 nan 0.000 0.437 268 G N 2.734 111.811 108.800 0.461 0.000 2.890 268 G HA2 0.496 4.444 3.960 -0.020 0.000 0.189 268 G HA3 0.496 4.444 3.960 -0.020 0.000 0.189 268 G C -0.969 174.123 174.900 0.320 0.000 1.342 268 G CA -0.814 44.589 45.100 0.505 0.000 1.026 268 G HN 0.578 nan 8.290 nan 0.000 0.579 269 L N 1.195 122.576 121.223 0.263 0.000 2.287 269 L HA 0.467 4.794 4.340 -0.020 0.000 0.280 269 L C 1.307 178.235 176.870 0.097 0.000 1.055 269 L CA 0.401 55.263 54.840 0.036 0.000 0.863 269 L CB 0.488 42.557 42.059 0.016 0.000 1.245 269 L HN 1.051 nan 8.230 nan 0.000 0.432 270 G N 1.968 110.804 108.800 0.060 0.000 3.909 270 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.218 270 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.218 270 G C -0.008 174.961 174.900 0.117 0.000 1.404 270 G CA -0.279 44.851 45.100 0.049 0.000 0.905 270 G HN 0.495 nan 8.290 nan 0.000 0.589 271 W N 2.276 123.709 121.300 0.221 0.000 2.137 271 W HA 0.584 5.233 4.660 -0.019 0.000 0.344 271 W C 0.780 177.446 176.519 0.246 0.000 1.286 271 W CA -0.194 57.275 57.345 0.206 0.000 1.240 271 W CB 0.442 29.992 29.460 0.150 0.000 1.141 271 W HN 0.306 nan 8.180 nan 0.000 0.579 272 E N 1.591 122.146 120.200 0.591 0.000 2.238 272 E HA 0.536 4.874 4.350 -0.020 0.000 0.267 272 E C -0.875 176.023 176.600 0.496 0.000 0.887 272 E CA -1.119 55.590 56.400 0.515 0.000 0.769 272 E CB 1.843 31.836 29.700 0.488 0.000 1.187 272 E HN 0.172 nan 8.360 nan 0.000 0.416 273 M N 1.923 121.765 119.600 0.403 0.000 2.572 273 M HA 0.513 4.980 4.480 -0.020 0.000 0.299 273 M C -1.505 175.019 176.300 0.372 0.000 1.205 273 M CA -0.411 55.067 55.300 0.297 0.000 0.876 273 M CB 1.738 34.443 32.600 0.175 0.000 1.728 273 M HN 0.311 nan 8.290 nan 0.000 0.458 274 L N 0.477 121.885 121.223 0.308 0.000 2.409 274 L HA 0.529 4.857 4.340 -0.020 0.000 0.262 274 L C -0.936 176.116 176.870 0.303 0.000 0.992 274 L CA -0.677 54.354 54.840 0.319 0.000 0.817 274 L CB 2.047 44.210 42.059 0.174 0.000 1.350 274 L HN 0.539 nan 8.230 nan 0.000 0.411 275 D N 1.195 121.770 120.400 0.293 0.000 2.424 275 D HA 0.005 4.633 4.640 -0.020 0.000 0.244 275 D C -0.942 175.517 176.300 0.265 0.000 1.134 275 D CA 0.269 54.405 54.000 0.226 0.000 0.881 275 D CB 1.048 41.955 40.800 0.178 0.000 1.191 275 D HN 0.329 nan 8.370 nan 0.000 0.445 276 W N 4.554 125.911 121.300 0.095 0.000 2.551 276 W HA 0.314 4.961 4.660 -0.020 0.000 0.330 276 W C -2.337 174.232 176.519 0.082 0.000 1.063 276 W CA -1.945 55.471 57.345 0.119 0.000 1.222 276 W CB 1.290 30.836 29.460 0.143 0.000 1.349 276 W HN 0.236 nan 8.180 nan 0.000 0.536 277 P HA 0.077 nan 4.420 nan 0.000 0.268 277 P C -0.277 176.717 177.300 -0.511 0.000 1.205 277 P CA 0.201 62.523 63.100 -1.296 0.000 0.771 277 P CB 1.413 32.557 31.700 -0.926 0.000 0.858 278 V N 0.207 119.880 119.914 -0.402 0.000 3.211 278 V HA 0.491 4.599 4.120 -0.020 0.000 0.319 278 V C 0.057 176.004 176.094 -0.246 0.000 1.096 278 V CA -1.141 61.074 62.300 -0.142 0.000 1.029 278 V CB 1.247 33.045 31.823 -0.041 0.000 1.137 278 V HN 0.660 nan 8.190 nan 0.000 0.453 279 N N 2.032 120.552 118.700 -0.301 0.000 2.444 279 N HA 0.392 5.120 4.740 -0.020 0.000 0.262 279 N C -1.606 173.546 175.510 -0.596 0.000 0.974 279 N CA -1.887 50.918 53.050 -0.408 0.000 0.933 279 N CB 2.106 40.434 38.487 -0.265 0.000 1.137 279 N HN 0.569 nan 8.380 nan 0.000 0.498 280 P HA -0.253 nan 4.420 nan 0.000 0.217 280 P C 0.448 177.408 177.300 -0.567 0.000 1.162 280 P CA 1.792 64.225 63.100 -1.112 0.000 0.901 280 P CB 0.044 30.767 31.700 -1.629 0.000 0.793 281 D N -0.741 119.398 120.400 -0.436 0.000 2.310 281 D HA -0.105 4.523 4.640 -0.020 0.000 0.212 281 D C 2.014 178.187 176.300 -0.212 0.000 0.965 281 D CA 1.023 54.863 54.000 -0.268 0.000 0.879 281 D CB -1.015 39.658 40.800 -0.212 0.000 0.921 281 D HN 0.155 nan 8.370 nan 0.000 0.510 282 S N -0.574 114.981 115.700 -0.240 0.000 2.453 282 S HA -0.011 4.447 4.470 -0.020 0.000 0.231 282 S C 1.766 176.283 174.600 -0.139 0.000 1.005 282 S CA 0.840 58.938 58.200 -0.170 0.000 0.949 282 S CB -0.374 62.724 63.200 -0.170 0.000 0.774 282 S HN 0.547 nan 8.310 nan 0.000 0.510 283 I N -2.563 117.891 120.570 -0.193 0.000 3.445 283 I HA 0.255 4.413 4.170 -0.020 0.000 0.288 283 I C 1.929 178.019 176.117 -0.045 0.000 1.198 283 I CA 0.098 61.334 61.300 -0.106 0.000 1.417 283 I CB -0.486 37.354 38.000 -0.267 0.000 1.205 283 I HN 0.104 nan 8.210 nan 0.000 0.448 284 I N 2.573 123.066 120.570 -0.129 0.000 2.113 284 I HA -0.246 3.912 4.170 -0.020 0.000 0.238 284 I C 2.332 178.406 176.117 -0.073 0.000 1.070 284 I CA 1.712 62.954 61.300 -0.097 0.000 1.332 284 I CB -0.650 37.265 38.000 -0.142 0.000 1.044 284 I HN 0.321 nan 8.210 nan 0.000 0.402 285 N N 1.076 119.724 118.700 -0.086 0.000 2.188 285 N HA -0.105 4.623 4.740 -0.020 0.000 0.184 285 N C 1.898 177.381 175.510 -0.045 0.000 1.018 285 N CA 1.559 54.569 53.050 -0.065 0.000 0.858 285 N CB -0.563 37.880 38.487 -0.073 0.000 0.989 285 N HN 0.434 nan 8.380 nan 0.000 0.426 286 G N 0.314 109.094 108.800 -0.033 0.000 2.448 286 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.219 286 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.219 286 G C 1.698 176.604 174.900 0.009 0.000 1.127 286 G CA 0.677 45.776 45.100 -0.003 0.000 0.766 286 G HN 0.259 nan 8.290 nan 0.000 0.552 287 S N 0.145 115.851 115.700 0.011 0.000 2.406 287 S HA -0.026 4.431 4.470 -0.020 0.000 0.228 287 S C 1.080 175.646 174.600 -0.058 0.000 1.020 287 S CA -0.006 58.187 58.200 -0.013 0.000 0.965 287 S CB -0.136 63.050 63.200 -0.023 0.000 0.798 287 S HN 0.481 nan 8.310 nan 0.000 0.488 288 D N 2.481 122.849 120.400 -0.053 0.000 2.570 288 D HA -0.057 4.571 4.640 -0.020 0.000 0.243 288 D C 0.741 177.007 176.300 -0.057 0.000 1.171 288 D CA 0.131 54.099 54.000 -0.054 0.000 0.879 288 D CB 0.171 40.946 40.800 -0.042 0.000 1.143 288 D HN 0.061 nan 8.370 nan 0.000 0.511 289 N N 4.107 122.768 118.700 -0.065 0.000 2.202 289 N HA -0.283 4.445 4.740 -0.020 0.000 0.197 289 N C 1.692 177.174 175.510 -0.047 0.000 0.995 289 N CA 1.638 54.647 53.050 -0.069 0.000 0.894 289 N CB -0.189 38.269 38.487 -0.050 0.000 1.010 289 N HN 0.693 nan 8.380 nan 0.000 0.453 290 K N 0.654 121.035 120.400 -0.032 0.000 2.059 290 K HA -0.140 4.168 4.320 -0.020 0.000 0.212 290 K C 1.961 178.549 176.600 -0.020 0.000 1.050 290 K CA 1.592 57.868 56.287 -0.019 0.000 0.927 290 K CB -0.370 32.119 32.500 -0.018 0.000 0.714 290 K HN 0.207 nan 8.250 nan 0.000 0.447 291 I N 0.940 121.492 120.570 -0.029 0.000 2.494 291 I HA -0.022 4.136 4.170 -0.020 0.000 0.250 291 I C 2.679 178.775 176.117 -0.034 0.000 1.112 291 I CA 0.633 61.917 61.300 -0.026 0.000 1.438 291 I CB -0.278 37.708 38.000 -0.025 0.000 1.111 291 I HN 0.289 nan 8.210 nan 0.000 0.431 292 A N 1.082 123.863 122.820 -0.064 0.000 1.972 292 A HA -0.077 4.231 4.320 -0.020 0.000 0.219 292 A C 2.124 179.621 177.584 -0.144 0.000 1.169 292 A CA 1.404 53.369 52.037 -0.120 0.000 0.635 292 A CB -0.575 18.309 19.000 -0.193 0.000 0.810 292 A HN 0.447 nan 8.150 nan 0.000 0.446 293 L N -1.322 119.850 121.223 -0.084 0.000 2.616 293 L HA 0.302 4.630 4.340 -0.020 0.000 0.229 293 L C 1.290 178.186 176.870 0.043 0.000 1.110 293 L CA -0.060 54.773 54.840 -0.012 0.000 0.884 293 L CB -0.292 41.770 42.059 0.005 0.000 1.115 293 L HN 0.328 nan 8.230 nan 0.000 0.481 294 A N 0.923 123.758 122.820 0.024 0.000 2.346 294 A HA 0.607 4.915 4.320 -0.020 0.000 0.252 294 A C 0.461 178.077 177.584 0.053 0.000 1.089 294 A CA 0.046 52.108 52.037 0.042 0.000 0.797 294 A CB 0.267 19.277 19.000 0.017 0.000 1.047 294 A HN 0.206 nan 8.150 nan 0.000 0.494 295 A N 1.577 124.438 122.820 0.068 0.000 2.354 295 A HA 0.592 4.900 4.320 -0.020 0.000 0.281 295 A C 0.151 177.678 177.584 -0.095 0.000 1.174 295 A CA -0.418 51.633 52.037 0.023 0.000 0.828 295 A CB 0.022 19.107 19.000 0.142 0.000 1.099 295 A HN 0.648 nan 8.150 nan 0.000 0.516 296 R N 2.684 123.091 120.500 -0.155 0.000 2.575 296 R HA 0.448 4.776 4.340 -0.020 0.000 0.293 296 R C -3.233 172.940 176.300 -0.211 0.000 0.983 296 R CA -2.295 53.717 56.100 -0.147 0.000 0.887 296 R CB 1.463 31.721 30.300 -0.070 0.000 1.184 296 R HN 0.381 nan 8.270 nan 0.000 0.445 297 P HA 0.035 nan 4.420 nan 0.000 0.268 297 P C -0.283 176.957 177.300 -0.100 0.000 1.205 297 P CA -0.274 62.713 63.100 -0.189 0.000 0.771 297 P CB 0.670 32.289 31.700 -0.134 0.000 0.858 298 V N 0.106 119.976 119.914 -0.074 0.000 2.815 298 V HA 0.591 4.699 4.120 -0.020 0.000 0.314 298 V C -0.420 175.786 176.094 0.187 0.000 1.064 298 V CA -0.980 61.355 62.300 0.058 0.000 0.952 298 V CB 2.180 34.014 31.823 0.018 0.000 1.020 298 V HN 0.267 nan 8.190 nan 0.000 0.439 299 K N 2.414 122.967 120.400 0.256 0.000 2.274 299 K HA 0.764 5.072 4.320 -0.020 0.000 0.262 299 K C -0.145 176.660 176.600 0.342 0.000 0.961 299 K CA -0.384 56.046 56.287 0.239 0.000 0.833 299 K CB 2.063 34.643 32.500 0.132 0.000 1.102 299 K HN 1.059 nan 8.250 nan 0.000 0.436 300 A N 4.034 127.024 122.820 0.284 0.000 2.440 300 A HA 0.289 4.597 4.320 -0.020 0.000 0.251 300 A C 0.033 177.563 177.584 -0.089 0.000 1.089 300 A CA -0.320 51.689 52.037 -0.046 0.000 0.779 300 A CB -0.075 18.854 19.000 -0.119 0.000 1.022 300 A HN 0.751 nan 8.150 nan 0.000 0.492 301 I N 2.762 123.207 120.570 -0.210 0.000 2.306 301 I HA 0.206 4.364 4.170 -0.020 0.000 0.288 301 I C -0.254 175.763 176.117 -0.165 0.000 1.036 301 I CA 0.086 61.317 61.300 -0.116 0.000 1.221 301 I CB 1.059 39.007 38.000 -0.087 0.000 1.385 301 I HN 0.537 nan 8.210 nan 0.000 0.472 302 T N 6.510 121.003 114.554 -0.102 0.000 2.842 302 T HA 0.427 4.765 4.350 -0.020 0.000 0.308 302 T C -1.672 172.992 174.700 -0.060 0.000 1.041 302 T CA -0.961 61.087 62.100 -0.087 0.000 0.964 302 T CB 1.005 69.839 68.868 -0.057 0.000 0.972 302 T HN 0.468 nan 8.240 nan 0.000 0.460 303 P HA 0.523 nan 4.420 nan 0.000 0.281 303 P C -3.036 174.183 177.300 -0.136 0.000 1.281 303 P CA -2.050 60.996 63.100 -0.089 0.000 0.811 303 P CB 0.042 31.704 31.700 -0.063 0.000 1.154 304 P HA 0.051 nan 4.420 nan 0.000 0.264 304 P C -0.321 176.821 177.300 -0.264 0.000 1.183 304 P CA 0.505 63.414 63.100 -0.320 0.000 0.763 304 P CB -0.051 31.328 31.700 -0.535 0.000 0.807 305 T N 5.649 120.044 114.554 -0.266 0.000 2.794 305 T HA 0.252 4.590 4.350 -0.020 0.000 0.296 305 T C -2.112 172.456 174.700 -0.221 0.000 0.949 305 T CA -1.101 60.873 62.100 -0.211 0.000 1.101 305 T CB -0.034 68.704 68.868 -0.216 0.000 0.905 305 T HN 0.263 nan 8.240 nan 0.000 0.516 306 P HA 0.184 nan 4.420 nan 0.000 0.269 306 P C -0.467 176.755 177.300 -0.130 0.000 1.217 306 P CA -0.442 62.578 63.100 -0.134 0.000 0.783 306 P CB 0.318 31.962 31.700 -0.093 0.000 0.898 307 A N 2.257 125.014 122.820 -0.104 0.000 2.583 307 A HA 0.040 4.347 4.320 -0.020 0.000 0.249 307 A C 0.112 177.637 177.584 -0.098 0.000 1.035 307 A CA 0.337 52.317 52.037 -0.095 0.000 0.777 307 A CB -0.842 18.117 19.000 -0.070 0.000 0.942 307 A HN 0.359 nan 8.150 nan 0.000 0.516 308 V N 6.029 125.876 119.914 -0.112 0.000 2.364 308 V HA 0.152 4.260 4.120 -0.020 0.000 0.272 308 V C 1.515 177.564 176.094 -0.074 0.000 1.036 308 V CA -0.360 61.882 62.300 -0.096 0.000 0.880 308 V CB 0.885 32.636 31.823 -0.120 0.000 0.991 308 V HN 1.055 nan 8.190 nan 0.000 0.460 309 R N 3.472 123.938 120.500 -0.058 0.000 2.127 309 R HA -0.070 4.258 4.340 -0.020 0.000 0.238 309 R C 1.343 177.622 176.300 -0.035 0.000 1.134 309 R CA 1.384 57.452 56.100 -0.053 0.000 0.975 309 R CB -0.039 30.233 30.300 -0.048 0.000 0.865 309 R HN 0.754 nan 8.270 nan 0.000 0.447 310 A N 1.456 124.282 122.820 0.010 0.000 3.118 310 A HA 0.249 4.557 4.320 -0.020 0.000 0.256 310 A C -0.536 177.134 177.584 0.143 0.000 1.667 310 A CA 0.008 52.106 52.037 0.102 0.000 1.338 310 A CB 0.069 19.148 19.000 0.131 0.000 1.127 310 A HN 0.048 nan 8.150 nan 0.000 0.634 311 S N 0.160 115.898 115.700 0.063 0.000 2.595 311 S HA 0.570 5.028 4.470 -0.020 0.000 0.281 311 S C -1.073 173.549 174.600 0.038 0.000 1.117 311 S CA -0.603 57.649 58.200 0.087 0.000 0.873 311 S CB 1.298 64.475 63.200 -0.038 0.000 1.108 311 S HN 0.664 nan 8.310 nan 0.000 0.477 312 W N 3.443 124.714 121.300 -0.049 0.000 2.278 312 W HA 0.579 5.227 4.660 -0.021 0.000 0.317 312 W C -1.920 174.411 176.519 -0.313 0.000 1.030 312 W CA -0.593 56.659 57.345 -0.155 0.000 1.334 312 W CB 0.555 30.061 29.460 0.077 0.000 1.215 312 W HN 0.349 nan 8.180 nan 0.000 0.405 313 V N 7.728 127.164 119.914 -0.797 0.000 2.427 313 V HA 0.424 4.532 4.120 -0.020 0.000 0.286 313 V C 0.076 175.725 176.094 -0.741 0.000 1.034 313 V CA -0.251 61.539 62.300 -0.848 0.000 0.893 313 V CB 1.157 31.963 31.823 -1.694 0.000 0.982 313 V HN 0.677 nan 8.190 nan 0.000 0.452 314 H N 2.581 121.552 119.070 -0.165 0.000 2.948 314 H HA 0.908 5.452 4.556 -0.020 0.000 0.315 314 H C -1.275 174.310 175.328 0.429 0.000 1.360 314 H CA -1.330 54.755 56.048 0.063 0.000 1.125 314 H CB 2.232 32.063 29.762 0.115 0.000 1.844 314 H HN 0.424 nan 8.280 nan 0.000 0.529 315 K N 1.107 121.637 120.400 0.217 0.000 2.570 315 K HA 0.259 4.567 4.320 -0.020 0.000 0.256 315 K C -1.421 175.282 176.600 0.171 0.000 0.939 315 K CA -0.050 56.311 56.287 0.124 0.000 0.833 315 K CB 2.093 34.649 32.500 0.094 0.000 1.318 315 K HN 0.935 nan 8.250 nan 0.000 0.433 316 T N -0.114 114.549 114.554 0.182 0.000 2.934 316 T HA 0.898 5.236 4.350 -0.020 0.000 0.283 316 T C 0.236 175.038 174.700 0.171 0.000 1.005 316 T CA -0.515 61.746 62.100 0.269 0.000 1.041 316 T CB 1.686 70.629 68.868 0.124 0.000 1.042 316 T HN 0.645 nan 8.240 nan 0.000 0.505 317 G N -0.634 108.270 108.800 0.174 0.000 2.733 317 G HA2 0.768 4.716 3.960 -0.020 0.000 0.297 317 G HA3 0.768 4.716 3.960 -0.020 0.000 0.297 317 G C -1.510 173.484 174.900 0.157 0.000 1.422 317 G CA -0.543 44.660 45.100 0.172 0.000 0.942 317 G HN 1.185 nan 8.290 nan 0.000 0.510 318 A N 0.302 123.215 122.820 0.155 0.000 2.604 318 A HA 0.985 5.293 4.320 -0.020 0.000 0.295 318 A C -0.121 177.551 177.584 0.146 0.000 1.067 318 A CA 0.110 52.241 52.037 0.157 0.000 0.683 318 A CB 1.634 20.691 19.000 0.095 0.000 1.281 318 A HN 1.984 nan 8.150 nan 0.000 0.407 319 T N -2.244 112.429 114.554 0.198 0.000 2.831 319 T HA 0.630 4.968 4.350 -0.020 0.000 0.287 319 T C 1.285 176.091 174.700 0.177 0.000 1.070 319 T CA 0.174 62.369 62.100 0.158 0.000 1.010 319 T CB 1.036 70.048 68.868 0.240 0.000 1.264 319 T HN 1.713 nan 8.240 nan 0.000 0.532 320 G N -0.255 108.631 108.800 0.143 0.000 2.469 320 G HA2 0.127 4.075 3.960 -0.020 0.000 0.220 320 G HA3 0.127 4.075 3.960 -0.020 0.000 0.220 320 G C 1.139 176.132 174.900 0.155 0.000 1.136 320 G CA 0.714 45.888 45.100 0.124 0.000 0.759 320 G HN 1.229 nan 8.290 nan 0.000 0.562 321 G N -1.445 107.497 108.800 0.236 0.000 3.377 321 G HA2 0.481 4.429 3.960 -0.020 0.000 0.257 321 G HA3 0.481 4.429 3.960 -0.020 0.000 0.257 321 G C -0.387 174.525 174.900 0.021 0.000 1.038 321 G CA -0.469 44.704 45.100 0.122 0.000 0.809 321 G HN 0.188 nan 8.290 nan 0.000 0.526 322 F N -0.365 119.721 119.950 0.226 0.000 2.603 322 F HA 0.728 5.243 4.527 -0.021 0.000 0.317 322 F C 0.352 176.289 175.800 0.228 0.000 1.066 322 F CA -1.136 57.034 58.000 0.284 0.000 0.941 322 F CB 2.477 41.669 39.000 0.320 0.000 1.291 322 F HN 0.008 nan 8.300 nan 0.000 0.472 323 G N 0.612 109.679 108.800 0.446 0.000 2.739 323 G HA2 0.561 4.509 3.960 -0.020 0.000 0.291 323 G HA3 0.561 4.509 3.960 -0.020 0.000 0.291 323 G C -1.579 173.485 174.900 0.273 0.000 1.478 323 G CA -0.723 44.524 45.100 0.245 0.000 1.062 323 G HN 0.752 nan 8.290 nan 0.000 0.532 324 S N 0.842 116.676 115.700 0.225 0.000 2.599 324 S HA 0.860 5.318 4.470 -0.020 0.000 0.287 324 S C -1.503 173.285 174.600 0.314 0.000 1.105 324 S CA -1.002 57.351 58.200 0.254 0.000 0.899 324 S CB 2.493 65.838 63.200 0.242 0.000 1.100 324 S HN 1.087 nan 8.310 nan 0.000 0.482 325 Y N 0.161 120.561 120.300 0.167 0.000 2.482 325 Y HA 0.620 5.157 4.550 -0.021 0.000 0.334 325 Y C -1.963 174.080 175.900 0.240 0.000 1.091 325 Y CA -0.853 57.361 58.100 0.190 0.000 1.027 325 Y CB 1.628 40.200 38.460 0.187 0.000 1.306 325 Y HN 0.782 nan 8.280 nan 0.000 0.446 326 V N 4.378 124.104 119.914 -0.313 0.000 2.638 326 V HA 0.981 5.089 4.120 -0.020 0.000 0.306 326 V C -0.864 174.981 176.094 -0.415 0.000 1.052 326 V CA -0.301 61.918 62.300 -0.135 0.000 0.885 326 V CB 1.493 33.490 31.823 0.291 0.000 0.999 326 V HN 1.009 nan 8.190 nan 0.000 0.424 327 A N 4.558 127.159 122.820 -0.364 0.000 2.547 327 A HA 1.030 5.338 4.320 -0.020 0.000 0.297 327 A C -1.324 175.954 177.584 -0.511 0.000 1.056 327 A CA -0.515 51.150 52.037 -0.620 0.000 0.688 327 A CB 1.838 20.345 19.000 -0.822 0.000 1.282 327 A HN 1.525 nan 8.150 nan 0.000 0.400 328 F N -0.701 118.761 119.950 -0.812 0.000 2.693 328 F HA 0.828 5.343 4.527 -0.021 0.000 0.309 328 F C -1.483 173.916 175.800 -0.668 0.000 1.129 328 F CA -1.240 56.362 58.000 -0.664 0.000 0.948 328 F CB 1.269 39.955 39.000 -0.524 0.000 1.315 328 F HN 0.319 nan 8.300 nan 0.000 0.447 329 I N 2.561 122.929 120.570 -0.337 0.000 2.495 329 I HA 0.308 4.466 4.170 -0.020 0.000 0.277 329 I C -2.145 173.847 176.117 -0.208 0.000 1.045 329 I CA -1.863 59.192 61.300 -0.409 0.000 1.135 329 I CB 1.774 39.347 38.000 -0.710 0.000 1.241 329 I HN 0.381 nan 8.210 nan 0.000 0.469 330 P HA -0.261 nan 4.420 nan 0.000 0.216 330 P C 1.500 178.730 177.300 -0.117 0.000 1.157 330 P CA 1.380 64.433 63.100 -0.078 0.000 0.880 330 P CB 0.256 31.925 31.700 -0.052 0.000 0.791 331 E N -0.113 120.017 120.200 -0.117 0.000 2.171 331 E HA -0.239 4.099 4.350 -0.020 0.000 0.197 331 E C 0.976 177.513 176.600 -0.104 0.000 0.997 331 E CA 1.254 57.601 56.400 -0.087 0.000 0.810 331 E CB -0.177 29.500 29.700 -0.038 0.000 0.738 331 E HN 0.081 nan 8.360 nan 0.000 0.467 332 K N 0.345 120.647 120.400 -0.163 0.000 2.358 332 K HA 0.056 4.364 4.320 -0.020 0.000 0.197 332 K C -0.072 176.429 176.600 -0.166 0.000 1.025 332 K CA 0.030 56.223 56.287 -0.155 0.000 1.104 332 K CB 0.731 33.113 32.500 -0.196 0.000 0.855 332 K HN 0.069 nan 8.250 nan 0.000 0.531 333 E N 0.687 120.789 120.200 -0.163 0.000 2.328 333 E HA -0.234 4.104 4.350 -0.020 0.000 0.233 333 E C -0.558 175.947 176.600 -0.159 0.000 1.219 333 E CA 0.499 56.799 56.400 -0.166 0.000 0.717 333 E CB -1.563 28.037 29.700 -0.166 0.000 1.210 333 E HN 0.157 nan 8.360 nan 0.000 0.381 334 L N -0.890 120.238 121.223 -0.158 0.000 2.362 334 L HA 0.817 5.145 4.340 -0.020 0.000 0.271 334 L C 0.345 177.136 176.870 -0.131 0.000 1.002 334 L CA 0.341 55.111 54.840 -0.117 0.000 0.818 334 L CB 2.112 44.093 42.059 -0.129 0.000 1.298 334 L HN 0.097 nan 8.230 nan 0.000 0.420 335 G N 3.852 112.604 108.800 -0.080 0.000 2.576 335 G HA2 0.601 4.549 3.960 -0.020 0.000 0.290 335 G HA3 0.601 4.549 3.960 -0.020 0.000 0.290 335 G C -2.236 172.650 174.900 -0.023 0.000 1.442 335 G CA -0.365 44.686 45.100 -0.082 0.000 0.792 335 G HN 0.840 nan 8.290 nan 0.000 0.491 336 I N -0.527 120.035 120.570 -0.013 0.000 2.918 336 I HA 0.680 4.838 4.170 -0.020 0.000 0.301 336 I C -1.493 174.681 176.117 0.094 0.000 1.312 336 I CA -0.977 60.364 61.300 0.067 0.000 1.007 336 I CB 2.312 40.373 38.000 0.101 0.000 1.281 336 I HN 0.448 nan 8.210 nan 0.000 0.440 337 V N 6.796 126.805 119.914 0.158 0.000 2.686 337 V HA 0.535 4.643 4.120 -0.020 0.000 0.306 337 V C -0.628 175.597 176.094 0.218 0.000 1.065 337 V CA -0.439 61.972 62.300 0.185 0.000 0.894 337 V CB 1.923 33.865 31.823 0.198 0.000 1.004 337 V HN 0.638 nan 8.190 nan 0.000 0.424 338 M N 6.018 125.761 119.600 0.239 0.000 2.142 338 M HA 0.612 5.080 4.480 -0.020 0.000 0.299 338 M C -1.386 175.021 176.300 0.178 0.000 0.960 338 M CA -0.170 55.275 55.300 0.241 0.000 0.920 338 M CB 1.898 34.693 32.600 0.325 0.000 1.541 338 M HN 0.387 nan 8.290 nan 0.000 0.429 339 L N 2.908 124.138 121.223 0.011 0.000 2.333 339 L HA 0.985 5.313 4.340 -0.020 0.000 0.280 339 L C -0.411 176.322 176.870 -0.229 0.000 1.004 339 L CA -0.704 54.005 54.840 -0.218 0.000 0.820 339 L CB 1.768 43.383 42.059 -0.740 0.000 1.247 339 L HN 0.792 nan 8.230 nan 0.000 0.416 340 A N 2.049 124.984 122.820 0.192 0.000 2.475 340 A HA 0.616 4.924 4.320 -0.020 0.000 0.301 340 A C -0.566 177.376 177.584 0.597 0.000 1.059 340 A CA -0.762 51.523 52.037 0.413 0.000 0.710 340 A CB 1.357 20.601 19.000 0.406 0.000 1.288 340 A HN 0.750 nan 8.150 nan 0.000 0.408 341 N N 1.272 120.257 118.700 0.474 0.000 2.994 341 N HA 0.231 4.959 4.740 -0.020 0.000 0.306 341 N C -0.573 174.928 175.510 -0.014 0.000 1.348 341 N CA -0.180 52.839 53.050 -0.053 0.000 1.109 341 N CB 0.269 38.698 38.487 -0.098 0.000 1.415 341 N HN 0.629 nan 8.380 nan 0.000 0.529 342 K N 0.311 120.796 120.400 0.142 0.000 2.570 342 K HA 0.168 4.476 4.320 -0.020 0.000 0.256 342 K C -1.837 174.947 176.600 0.306 0.000 0.939 342 K CA -0.624 55.778 56.287 0.191 0.000 0.833 342 K CB 1.092 33.702 32.500 0.183 0.000 1.318 342 K HN 0.025 nan 8.250 nan 0.000 0.433 343 N N 4.121 122.960 118.700 0.231 0.000 2.482 343 N HA 0.131 4.859 4.740 -0.020 0.000 0.242 343 N C -1.313 174.305 175.510 0.181 0.000 1.100 343 N CA -0.118 53.044 53.050 0.185 0.000 0.946 343 N CB -0.059 38.510 38.487 0.137 0.000 1.227 343 N HN 0.454 nan 8.380 nan 0.000 0.508 344 Y N 1.516 121.862 120.300 0.078 0.000 2.488 344 Y HA 0.748 5.285 4.550 -0.021 0.000 0.325 344 Y C -2.462 173.459 175.900 0.036 0.000 1.204 344 Y CA -3.417 54.713 58.100 0.049 0.000 1.229 344 Y CB -0.656 37.828 38.460 0.040 0.000 1.274 344 Y HN 0.284 nan 8.280 nan 0.000 0.493 345 P HA -0.049 nan 4.420 nan 0.000 0.259 345 P C 0.178 177.383 177.300 -0.158 0.000 1.163 345 P CA 0.545 63.623 63.100 -0.037 0.000 0.760 345 P CB 0.595 32.323 31.700 0.046 0.000 0.762 346 N N 4.983 123.583 118.700 -0.168 0.000 2.149 346 N HA -0.136 4.592 4.740 -0.020 0.000 0.188 346 N C -0.860 174.553 175.510 -0.161 0.000 1.019 346 N CA 1.770 54.700 53.050 -0.199 0.000 0.857 346 N CB -1.664 36.736 38.487 -0.146 0.000 0.997 346 N HN 0.445 nan 8.380 nan 0.000 0.426 347 P HA -0.066 nan 4.420 nan 0.000 0.216 347 P C 1.080 178.362 177.300 -0.030 0.000 1.150 347 P CA 1.482 64.545 63.100 -0.062 0.000 0.837 347 P CB -0.044 31.632 31.700 -0.040 0.000 0.786 348 A N -0.274 122.558 122.820 0.019 0.000 1.969 348 A HA -0.190 4.118 4.320 -0.020 0.000 0.218 348 A C 2.176 179.841 177.584 0.135 0.000 1.169 348 A CA 1.305 53.407 52.037 0.107 0.000 0.635 348 A CB -0.862 18.274 19.000 0.227 0.000 0.810 348 A HN 0.108 nan 8.150 nan 0.000 0.445 349 R N -0.690 119.834 120.500 0.041 0.000 2.062 349 R HA -0.047 4.281 4.340 -0.020 0.000 0.231 349 R C 1.984 178.208 176.300 -0.127 0.000 1.136 349 R CA 1.439 57.531 56.100 -0.014 0.000 0.948 349 R CB -0.690 29.453 30.300 -0.263 0.000 0.845 349 R HN 0.341 nan 8.270 nan 0.000 0.430 350 V N 1.806 121.549 119.914 -0.284 0.000 2.407 350 V HA -0.242 3.866 4.120 -0.020 0.000 0.248 350 V C 1.905 178.085 176.094 0.142 0.000 1.055 350 V CA 2.142 64.367 62.300 -0.125 0.000 1.049 350 V CB -0.564 31.204 31.823 -0.092 0.000 0.662 350 V HN 0.331 nan 8.190 nan 0.000 0.455 351 D N 0.392 120.843 120.400 0.084 0.000 2.097 351 D HA -0.148 4.480 4.640 -0.020 0.000 0.195 351 D C 2.120 178.558 176.300 0.231 0.000 0.989 351 D CA 1.579 55.658 54.000 0.132 0.000 0.827 351 D CB -0.137 40.700 40.800 0.063 0.000 0.966 351 D HN 0.362 nan 8.370 nan 0.000 0.456 352 A N 0.492 123.424 122.820 0.187 0.000 1.873 352 A HA 0.076 4.384 4.320 -0.020 0.000 0.215 352 A C 2.403 180.140 177.584 0.255 0.000 1.186 352 A CA 2.172 54.318 52.037 0.182 0.000 0.616 352 A CB -1.173 17.908 19.000 0.135 0.000 0.823 352 A HN 0.330 nan 8.150 nan 0.000 0.442 353 A N -0.844 122.189 122.820 0.355 0.000 1.883 353 A HA -0.216 4.092 4.320 -0.020 0.000 0.217 353 A C 2.120 180.032 177.584 0.547 0.000 1.186 353 A CA 1.572 53.902 52.037 0.488 0.000 0.624 353 A CB -1.041 18.434 19.000 0.792 0.000 0.822 353 A HN 0.918 nan 8.150 nan 0.000 0.444 354 W N 0.755 122.309 121.300 0.422 0.000 2.338 354 W HA -0.252 4.395 4.660 -0.021 0.000 0.304 354 W C 2.028 178.699 176.519 0.254 0.000 1.212 354 W CA 2.176 59.724 57.345 0.339 0.000 1.264 354 W CB -0.572 28.938 29.460 0.083 0.000 1.142 354 W HN 0.582 nan 8.180 nan 0.000 0.512 355 Q N 0.401 120.338 119.800 0.228 0.000 2.079 355 Q HA -0.198 4.130 4.340 -0.020 0.000 0.200 355 Q C 2.417 178.411 176.000 -0.009 0.000 0.974 355 Q CA 2.449 58.335 55.803 0.138 0.000 0.840 355 Q CB -0.415 28.445 28.738 0.202 0.000 0.898 355 Q HN 0.359 nan 8.270 nan 0.000 0.430 356 I N 0.295 120.892 120.570 0.045 0.000 2.163 356 I HA -0.287 3.871 4.170 -0.020 0.000 0.240 356 I C 2.179 178.283 176.117 -0.022 0.000 1.081 356 I CA 0.907 62.212 61.300 0.009 0.000 1.353 356 I CB -0.192 37.833 38.000 0.040 0.000 1.054 356 I HN 0.274 nan 8.210 nan 0.000 0.407 357 L N 0.305 121.534 121.223 0.010 0.000 2.056 357 L HA -0.232 4.096 4.340 -0.020 0.000 0.207 357 L C 2.409 179.225 176.870 -0.090 0.000 1.078 357 L CA 1.556 56.387 54.840 -0.015 0.000 0.749 357 L CB -0.954 41.136 42.059 0.051 0.000 0.901 357 L HN 0.444 nan 8.230 nan 0.000 0.433 358 N N 0.587 119.112 118.700 -0.291 0.000 2.104 358 N HA -0.218 4.510 4.740 -0.020 0.000 0.190 358 N C 1.869 177.297 175.510 -0.137 0.000 1.024 358 N CA 1.401 54.230 53.050 -0.367 0.000 0.853 358 N CB 0.109 38.049 38.487 -0.912 0.000 1.008 358 N HN 0.318 nan 8.380 nan 0.000 0.424 359 A N 1.146 123.896 122.820 -0.117 0.000 1.972 359 A HA -0.041 4.267 4.320 -0.020 0.000 0.219 359 A C 2.085 179.654 177.584 -0.025 0.000 1.169 359 A CA 0.832 52.838 52.037 -0.051 0.000 0.635 359 A CB -0.403 18.567 19.000 -0.049 0.000 0.810 359 A HN 0.363 nan 8.150 nan 0.000 0.446 360 L N -1.651 119.563 121.223 -0.016 0.000 2.591 360 L HA 0.318 4.646 4.340 -0.020 0.000 0.228 360 L C 1.145 178.090 176.870 0.125 0.000 1.133 360 L CA 0.496 55.360 54.840 0.041 0.000 0.880 360 L CB -0.585 41.498 42.059 0.040 0.000 1.033 360 L HN 0.708 nan 8.230 nan 0.000 0.450 361 Q N 0.000 119.849 119.800 0.081 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 361 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481