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 3gpj_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.981 174.900 0.135 0.000 0.946 4 G CA 0.000 45.141 45.100 0.069 0.000 0.502 5 S N -0.515 115.264 115.700 0.131 0.000 2.492 5 S HA 0.081 4.551 4.470 0.000 0.000 0.218 5 S C 1.961 176.679 174.600 0.197 0.000 1.016 5 S CA 0.503 58.835 58.200 0.220 0.000 0.916 5 S CB 0.149 63.426 63.200 0.127 0.000 0.791 5 S HN 0.545 nan 8.310 nan 0.000 0.513 6 R N 2.123 122.670 120.500 0.078 0.000 2.185 6 R HA -0.091 4.249 4.340 0.000 0.000 0.247 6 R C 2.288 178.564 176.300 -0.040 0.000 1.159 6 R CA 1.079 57.194 56.100 0.025 0.000 0.988 6 R CB -0.247 30.055 30.300 0.002 0.000 0.871 6 R HN 0.317 nan 8.270 nan 0.000 0.458 7 R N -0.379 120.034 120.500 -0.144 0.000 2.159 7 R HA -0.168 4.172 4.340 0.000 0.000 0.237 7 R C 0.587 176.558 176.300 -0.549 0.000 1.131 7 R CA 1.554 57.399 56.100 -0.425 0.000 0.982 7 R CB 0.016 29.893 30.300 -0.704 0.000 0.868 7 R HN 0.348 nan 8.270 nan 0.000 0.453 8 Y N -1.127 119.171 120.300 -0.004 0.000 2.531 8 Y HA 0.245 4.795 4.550 0.000 0.000 0.249 8 Y C -0.268 175.629 175.900 -0.005 0.000 1.168 8 Y CA -1.057 57.040 58.100 -0.005 0.000 1.226 8 Y CB 0.223 38.680 38.460 -0.005 0.000 1.177 8 Y HN -0.101 nan 8.280 nan 0.000 0.527 9 D N 0.271 120.729 120.400 0.097 0.000 2.338 9 D HA 0.091 4.731 4.640 0.000 0.000 0.255 9 D C 0.792 177.111 176.300 0.031 0.000 1.237 9 D CA 0.334 54.372 54.000 0.063 0.000 0.883 9 D CB 1.266 42.093 40.800 0.045 0.000 1.087 9 D HN 0.062 nan 8.370 nan 0.000 0.485 10 S N 3.231 118.951 115.700 0.034 0.000 2.515 10 S HA -0.067 4.403 4.470 0.000 0.000 0.231 10 S C 0.526 175.132 174.600 0.010 0.000 0.987 10 S CA -0.011 58.199 58.200 0.017 0.000 0.936 10 S CB -0.187 63.029 63.200 0.027 0.000 0.766 10 S HN 0.656 nan 8.310 nan 0.000 0.528 11 R N 0.900 121.411 120.500 0.018 0.000 3.264 11 R HA -0.137 4.203 4.340 0.000 0.000 0.251 11 R C 1.002 177.317 176.300 0.025 0.000 0.971 11 R CA 0.762 56.873 56.100 0.019 0.000 0.658 11 R CB -2.796 27.515 30.300 0.020 0.000 1.095 11 R HN 0.626 nan 8.270 nan 0.000 0.443 12 T N -3.581 110.987 114.554 0.023 0.000 2.969 12 T HA -0.180 4.170 4.350 0.000 0.000 0.271 12 T C 1.074 175.779 174.700 0.008 0.000 1.127 12 T CA 1.392 63.508 62.100 0.027 0.000 1.102 12 T CB -0.252 68.632 68.868 0.026 0.000 0.855 12 T HN 0.599 nan 8.240 nan 0.000 0.536 13 T N -2.448 112.096 114.554 -0.017 0.000 2.942 13 T HA 0.618 4.968 4.350 0.000 0.000 0.289 13 T C -0.355 174.267 174.700 -0.130 0.000 1.044 13 T CA -0.733 61.319 62.100 -0.080 0.000 1.023 13 T CB 2.079 70.889 68.868 -0.096 0.000 1.123 13 T HN 0.286 nan 8.240 nan 0.000 0.512 14 Y N -0.994 119.202 120.300 -0.174 0.000 2.917 14 Y HA 0.110 4.660 4.550 0.000 0.000 0.464 14 Y C -1.062 174.754 175.900 -0.140 0.000 1.230 14 Y CA -0.435 57.599 58.100 -0.109 0.000 2.391 14 Y CB -1.072 37.357 38.460 -0.051 0.000 1.369 14 Y HN 0.853 nan 8.280 nan 0.000 0.632 15 F N -0.015 119.927 119.950 -0.013 0.000 2.631 15 F HA 0.568 5.095 4.527 0.000 0.000 0.308 15 F C -0.175 175.505 175.800 -0.200 0.000 1.097 15 F CA -0.639 57.282 58.000 -0.132 0.000 0.952 15 F CB 1.907 40.858 39.000 -0.081 0.000 1.307 15 F HN 0.285 nan 8.300 nan 0.000 0.450 16 S N 1.212 116.782 115.700 -0.218 0.000 2.672 16 S HA 0.487 4.957 4.470 0.000 0.000 0.276 16 S C -2.295 172.278 174.600 -0.045 0.000 1.207 16 S CA -1.243 56.761 58.200 -0.327 0.000 1.002 16 S CB 1.811 64.626 63.200 -0.642 0.000 0.998 16 S HN 0.362 nan 8.310 nan 0.000 0.542 17 P HA -0.070 nan 4.420 nan 0.000 0.220 17 P C 0.385 177.663 177.300 -0.037 0.000 1.144 17 P CA 1.133 64.243 63.100 0.017 0.000 0.800 17 P CB -0.023 31.707 31.700 0.049 0.000 0.772 18 E N -1.981 118.186 120.200 -0.054 0.000 2.489 18 E HA 0.213 4.563 4.350 0.000 0.000 0.193 18 E C 1.670 178.198 176.600 -0.120 0.000 1.057 18 E CA 0.642 56.999 56.400 -0.071 0.000 0.866 18 E CB -0.783 28.888 29.700 -0.048 0.000 0.916 18 E HN 0.136 nan 8.360 nan 0.000 0.500 19 G N 0.629 109.331 108.800 -0.164 0.000 2.328 19 G HA2 -0.391 3.569 3.960 0.000 0.000 0.256 19 G HA3 -0.391 3.569 3.960 0.000 0.000 0.256 19 G C 0.771 175.617 174.900 -0.090 0.000 1.014 19 G CA 0.200 45.127 45.100 -0.289 0.000 0.620 19 G HN 0.639 nan 8.290 nan 0.000 0.530 20 A N 0.286 123.100 122.820 -0.010 0.000 2.521 20 A HA 0.570 4.890 4.320 0.000 0.000 0.237 20 A C 1.736 179.312 177.584 -0.012 0.000 1.087 20 A CA 0.705 52.737 52.037 -0.008 0.000 0.777 20 A CB 0.096 19.095 19.000 -0.002 0.000 1.035 20 A HN 1.329 nan 8.150 nan 0.000 0.510 21 V N 0.931 120.803 119.914 -0.070 0.000 3.342 21 V HA -0.282 3.838 4.120 0.000 0.000 0.222 21 V C 1.791 177.965 176.094 0.134 0.000 0.775 21 V CA 1.984 64.247 62.300 -0.062 0.000 1.066 21 V CB -1.475 30.179 31.823 -0.280 0.000 0.978 21 V HN 0.941 nan 8.190 nan 0.000 0.420 22 Y N 0.148 120.298 120.300 -0.251 0.000 1.987 22 Y HA -0.376 4.174 4.550 -0.000 0.000 0.222 22 Y C 2.709 178.134 175.900 -0.792 0.000 1.222 22 Y CA 2.499 60.245 58.100 -0.590 0.000 1.007 22 Y CB -1.218 36.994 38.460 -0.412 0.000 0.811 22 Y HN 0.399 nan 8.280 nan 0.000 0.530 23 Q N -0.340 119.336 119.800 -0.206 0.000 2.135 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 23 Q C 2.531 178.497 176.000 -0.057 0.000 0.981 23 Q CA 1.742 57.490 55.803 -0.090 0.000 0.856 23 Q CB -0.906 27.839 28.738 0.012 0.000 0.902 23 Q HN 0.486 nan 8.270 nan 0.000 0.425 24 V N 1.630 121.501 119.914 -0.071 0.000 2.343 24 V HA -0.230 3.890 4.120 0.000 0.000 0.247 24 V C 2.302 178.385 176.094 -0.018 0.000 1.051 24 V CA 1.701 63.987 62.300 -0.023 0.000 1.036 24 V CB -0.439 31.369 31.823 -0.025 0.000 0.654 24 V HN 0.292 nan 8.190 nan 0.000 0.451 25 E N -0.256 119.893 120.200 -0.085 0.000 2.023 25 E HA -0.208 4.142 4.350 0.000 0.000 0.196 25 E C 2.230 178.906 176.600 0.127 0.000 1.003 25 E CA 1.673 58.059 56.400 -0.024 0.000 0.809 25 E CB -0.611 29.028 29.700 -0.101 0.000 0.755 25 E HN 0.659 nan 8.360 nan 0.000 0.449 26 Y N 0.875 121.217 120.300 0.071 0.000 2.165 26 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 26 Y C 2.505 178.431 175.900 0.043 0.000 1.155 26 Y CA 0.422 58.558 58.100 0.061 0.000 1.164 26 Y CB -1.513 36.988 38.460 0.068 0.000 0.978 26 Y HN 0.032 nan 8.280 nan 0.000 0.513 27 A N 0.299 123.230 122.820 0.185 0.000 1.883 27 A HA -0.185 4.135 4.320 0.000 0.000 0.217 27 A C 2.440 180.069 177.584 0.074 0.000 1.186 27 A CA 1.765 53.866 52.037 0.106 0.000 0.624 27 A CB -1.213 17.828 19.000 0.069 0.000 0.822 27 A HN 0.459 nan 8.150 nan 0.000 0.444 28 L N -0.940 120.322 121.223 0.065 0.000 2.046 28 L HA -0.222 4.118 4.340 0.000 0.000 0.208 28 L C 2.681 179.559 176.870 0.013 0.000 1.077 28 L CA 1.750 56.606 54.840 0.028 0.000 0.747 28 L CB -0.424 41.652 42.059 0.028 0.000 0.896 28 L HN 0.510 nan 8.230 nan 0.000 0.432 29 E N -0.207 120.031 120.200 0.062 0.000 2.097 29 E HA -0.257 4.093 4.350 0.000 0.000 0.196 29 E C 2.284 178.891 176.600 0.012 0.000 1.000 29 E CA 1.832 58.254 56.400 0.037 0.000 0.804 29 E CB -0.265 29.510 29.700 0.125 0.000 0.740 29 E HN 0.284 nan 8.360 nan 0.000 0.454 30 S N -0.662 115.091 115.700 0.088 0.000 2.356 30 S HA -0.112 4.358 4.470 0.000 0.000 0.223 30 S C 1.966 176.603 174.600 0.062 0.000 1.032 30 S CA 1.408 59.689 58.200 0.135 0.000 1.005 30 S CB -0.439 62.818 63.200 0.094 0.000 0.867 30 S HN 0.419 nan 8.310 nan 0.000 0.449 31 I N 2.276 122.841 120.570 -0.008 0.000 2.454 31 I HA -0.139 4.032 4.170 0.000 0.000 0.254 31 I C 2.549 178.605 176.117 -0.102 0.000 1.156 31 I CA 1.263 62.534 61.300 -0.048 0.000 1.433 31 I CB -0.643 37.321 38.000 -0.060 0.000 1.082 31 I HN 0.456 nan 8.210 nan 0.000 0.432 32 S N 0.000 115.582 115.700 -0.197 0.000 2.469 32 S HA -0.173 4.297 4.470 0.000 0.000 0.238 32 S C 1.582 175.974 174.600 -0.347 0.000 0.998 32 S CA 0.908 58.928 58.200 -0.298 0.000 0.957 32 S CB -0.523 62.440 63.200 -0.395 0.000 0.764 32 S HN 0.520 nan 8.310 nan 0.000 0.514 33 H N 0.790 119.847 119.070 -0.021 0.000 2.586 33 H HA 0.572 5.128 4.556 0.000 0.000 0.273 33 H C 0.823 176.135 175.328 -0.027 0.000 0.997 33 H CA 0.256 56.291 56.048 -0.022 0.000 1.177 33 H CB -0.107 29.644 29.762 -0.018 0.000 1.471 33 H HN 0.551 nan 8.280 nan 0.000 0.538 34 A N 0.906 123.747 122.820 0.036 0.000 2.316 34 A HA 0.522 4.842 4.320 0.000 0.000 0.284 34 A C 0.993 178.568 177.584 -0.014 0.000 1.115 34 A CA -0.002 52.040 52.037 0.009 0.000 0.812 34 A CB 0.245 19.234 19.000 -0.019 0.000 1.064 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 1.115 109.906 108.800 -0.015 0.000 2.349 35 G HA2 0.327 4.287 3.960 0.000 0.000 0.232 35 G HA3 0.327 4.287 3.960 0.000 0.000 0.232 35 G C 0.297 175.174 174.900 -0.040 0.000 1.240 35 G CA 0.401 45.486 45.100 -0.024 0.000 0.870 35 G HN 0.782 nan 8.290 nan 0.000 0.528 36 T N 1.190 115.720 114.554 -0.041 0.000 2.901 36 T HA 0.487 4.837 4.350 0.000 0.000 0.301 36 T C 0.570 175.235 174.700 -0.059 0.000 1.012 36 T CA 0.701 62.768 62.100 -0.055 0.000 1.135 36 T CB 1.232 70.070 68.868 -0.051 0.000 0.936 36 T HN 0.951 nan 8.240 nan 0.000 0.539 37 A N 3.736 126.510 122.820 -0.077 0.000 2.356 37 A HA 0.793 5.113 4.320 0.000 0.000 0.310 37 A C -0.642 176.882 177.584 -0.101 0.000 1.075 37 A CA -0.745 51.242 52.037 -0.083 0.000 0.746 37 A CB 0.765 19.713 19.000 -0.086 0.000 1.221 37 A HN 0.828 nan 8.150 nan 0.000 0.443 38 I N 1.506 122.017 120.570 -0.099 0.000 2.608 38 I HA 0.626 4.796 4.170 0.000 0.000 0.295 38 I C 0.448 176.490 176.117 -0.126 0.000 1.049 38 I CA -0.664 60.569 61.300 -0.112 0.000 1.063 38 I CB 2.679 40.630 38.000 -0.081 0.000 1.248 38 I HN 0.736 nan 8.210 nan 0.000 0.424 39 G N 6.558 115.281 108.800 -0.129 0.000 2.626 39 G HA2 0.776 4.736 3.960 0.000 0.000 0.304 39 G HA3 0.776 4.736 3.960 0.000 0.000 0.304 39 G C -1.091 173.746 174.900 -0.105 0.000 1.385 39 G CA -0.315 44.718 45.100 -0.111 0.000 0.957 39 G HN 0.436 nan 8.290 nan 0.000 0.504 40 I N 2.605 123.123 120.570 -0.087 0.000 2.465 40 I HA 0.422 4.592 4.170 0.000 0.000 0.291 40 I C -0.281 175.826 176.117 -0.017 0.000 1.014 40 I CA -0.806 60.457 61.300 -0.060 0.000 1.093 40 I CB 2.507 40.505 38.000 -0.003 0.000 1.267 40 I HN 0.221 nan 8.210 nan 0.000 0.431 41 M N 5.976 125.587 119.600 0.017 0.000 2.072 41 M HA 0.644 5.124 4.480 0.000 0.000 0.331 41 M C -0.942 175.445 176.300 0.144 0.000 1.004 41 M CA -0.297 55.036 55.300 0.055 0.000 0.952 41 M CB 1.355 33.991 32.600 0.059 0.000 1.511 41 M HN 0.768 nan 8.290 nan 0.000 0.422 42 A N 3.178 126.021 122.820 0.039 0.000 2.269 42 A HA 0.602 4.922 4.320 0.000 0.000 0.327 42 A C 0.993 178.566 177.584 -0.018 0.000 1.112 42 A CA 0.011 52.069 52.037 0.033 0.000 0.865 42 A CB 0.616 19.611 19.000 -0.008 0.000 1.227 42 A HN 0.963 nan 8.150 nan 0.000 0.498 43 S N 0.153 115.860 115.700 0.012 0.000 2.387 43 S HA -0.190 4.280 4.470 0.000 0.000 0.230 43 S C 0.696 175.323 174.600 0.045 0.000 1.035 43 S CA 1.775 60.006 58.200 0.051 0.000 1.014 43 S CB -0.430 62.797 63.200 0.045 0.000 0.836 43 S HN 0.804 nan 8.310 nan 0.000 0.466 44 D N 0.362 120.727 120.400 -0.058 0.000 2.424 44 D HA 0.485 5.125 4.640 0.000 0.000 0.220 44 D C 0.664 176.720 176.300 -0.408 0.000 1.150 44 D CA 0.224 54.179 54.000 -0.075 0.000 0.831 44 D CB 0.139 40.940 40.800 0.003 0.000 0.981 44 D HN 0.606 nan 8.370 nan 0.000 0.500 45 G N -0.481 107.805 108.800 -0.857 0.000 2.321 45 G HA2 0.382 4.342 3.960 0.000 0.000 0.298 45 G HA3 0.382 4.342 3.960 0.000 0.000 0.298 45 G C -1.824 172.727 174.900 -0.582 0.000 1.385 45 G CA -0.998 43.498 45.100 -1.006 0.000 0.856 45 G HN 0.093 nan 8.290 nan 0.000 0.584 46 I N -0.604 119.775 120.570 -0.319 0.000 2.846 46 I HA 0.693 4.863 4.170 0.000 0.000 0.307 46 I C -0.405 175.647 176.117 -0.109 0.000 1.053 46 I CA -1.355 59.870 61.300 -0.126 0.000 1.050 46 I CB 2.399 40.401 38.000 0.003 0.000 1.239 46 I HN 0.319 nan 8.210 nan 0.000 0.439 47 V N 5.237 125.075 119.914 -0.127 0.000 2.656 47 V HA 0.498 4.618 4.120 0.000 0.000 0.307 47 V C -0.531 175.375 176.094 -0.314 0.000 1.051 47 V CA -0.568 61.580 62.300 -0.252 0.000 0.893 47 V CB 2.304 34.000 31.823 -0.211 0.000 0.999 47 V HN 0.428 nan 8.190 nan 0.000 0.426 48 L N 3.954 124.874 121.223 -0.505 0.000 2.376 48 L HA 0.877 5.218 4.340 0.000 0.000 0.275 48 L C -0.205 176.282 176.870 -0.638 0.000 0.987 48 L CA -0.476 54.116 54.840 -0.414 0.000 0.828 48 L CB 1.857 43.762 42.059 -0.256 0.000 1.249 48 L HN 0.784 nan 8.230 nan 0.000 0.409 49 A N 3.180 125.776 122.820 -0.374 0.000 2.393 49 A HA 0.964 5.284 4.320 0.000 0.000 0.306 49 A C -0.958 176.589 177.584 -0.061 0.000 1.050 49 A CA -0.325 51.616 52.037 -0.160 0.000 0.724 49 A CB 1.943 21.013 19.000 0.116 0.000 1.248 49 A HN 0.758 nan 8.150 nan 0.000 0.424 50 A N 1.292 124.102 122.820 -0.017 0.000 2.556 50 A HA 0.792 5.112 4.320 0.000 0.000 0.294 50 A C -0.840 176.736 177.584 -0.014 0.000 1.091 50 A CA -0.475 51.543 52.037 -0.032 0.000 0.704 50 A CB 1.259 20.225 19.000 -0.056 0.000 1.300 50 A HN 0.816 nan 8.150 nan 0.000 0.406 51 E N 0.782 120.966 120.200 -0.025 0.000 2.133 51 E HA 0.359 4.709 4.350 0.000 0.000 0.274 51 E C -0.502 176.078 176.600 -0.032 0.000 0.930 51 E CA -0.587 55.797 56.400 -0.026 0.000 0.770 51 E CB 0.758 30.443 29.700 -0.026 0.000 1.104 51 E HN 0.532 nan 8.360 nan 0.000 0.403 52 R N 3.529 124.006 120.500 -0.038 0.000 2.404 52 R HA 0.033 4.373 4.340 0.000 0.000 0.315 52 R C 0.151 176.431 176.300 -0.034 0.000 1.032 52 R CA 0.262 56.339 56.100 -0.039 0.000 0.992 52 R CB 0.473 30.742 30.300 -0.051 0.000 0.959 52 R HN 0.304 nan 8.270 nan 0.000 0.428 53 K N 2.860 123.245 120.400 -0.024 0.000 2.298 53 K HA 0.091 4.411 4.320 0.000 0.000 0.280 53 K C -0.515 176.073 176.600 -0.019 0.000 1.032 53 K CA -0.341 55.935 56.287 -0.018 0.000 0.958 53 K CB 0.748 33.243 32.500 -0.009 0.000 0.978 53 K HN 0.306 nan 8.250 nan 0.000 0.472 54 V N 2.260 122.162 119.914 -0.021 0.000 3.802 54 V HA -0.270 3.850 4.120 0.000 0.000 0.508 54 V C -0.162 175.916 176.094 -0.027 0.000 0.682 54 V CA 1.266 63.553 62.300 -0.022 0.000 2.028 54 V CB -1.748 30.066 31.823 -0.016 0.000 2.432 54 V HN 1.091 nan 8.190 nan 0.000 0.510 55 T N 1.704 116.237 114.554 -0.034 0.000 2.865 55 T HA 0.895 5.245 4.350 0.000 0.000 0.294 55 T C -0.490 174.188 174.700 -0.036 0.000 1.119 55 T CA -0.133 61.942 62.100 -0.042 0.000 1.007 55 T CB 2.405 71.235 68.868 -0.064 0.000 1.225 55 T HN 1.525 nan 8.240 nan 0.000 0.515 56 S N -1.255 114.423 115.700 -0.036 0.000 2.638 56 S HA 0.522 4.992 4.470 0.000 0.000 0.274 56 S C 0.988 175.571 174.600 -0.028 0.000 1.157 56 S CA -0.251 57.932 58.200 -0.028 0.000 0.826 56 S CB 1.278 64.467 63.200 -0.018 0.000 1.139 56 S HN 0.797 nan 8.310 nan 0.000 0.474 57 T N 2.417 116.960 114.554 -0.019 0.000 2.777 57 T HA -0.031 4.319 4.350 0.000 0.000 0.266 57 T C 1.533 176.230 174.700 -0.005 0.000 1.040 57 T CA 1.275 63.369 62.100 -0.011 0.000 1.141 57 T CB -0.277 68.589 68.868 -0.004 0.000 0.868 57 T HN 0.372 nan 8.240 nan 0.000 0.444 58 L N 0.327 121.547 121.223 -0.005 0.000 2.240 58 L HA 0.275 4.615 4.340 0.000 0.000 0.211 58 L C 0.842 177.712 176.870 -0.001 0.000 1.106 58 L CA 0.273 55.113 54.840 -0.000 0.000 0.793 58 L CB -1.357 40.702 42.059 0.000 0.000 0.927 58 L HN 0.284 nan 8.230 nan 0.000 0.446 59 L N 1.247 122.465 121.223 -0.008 0.000 2.628 59 L HA -0.059 4.281 4.340 0.000 0.000 0.274 59 L C 0.612 177.480 176.870 -0.003 0.000 1.209 59 L CA 0.209 55.044 54.840 -0.008 0.000 0.930 59 L CB -0.071 41.976 42.059 -0.019 0.000 1.183 59 L HN 0.117 nan 8.230 nan 0.000 0.492 60 E N 3.843 124.046 120.200 0.005 0.000 1.944 60 E HA -0.015 4.335 4.350 0.000 0.000 0.272 60 E C 0.669 177.277 176.600 0.013 0.000 1.195 60 E CA 0.577 56.985 56.400 0.013 0.000 0.926 60 E CB 0.476 30.186 29.700 0.017 0.000 1.051 60 E HN 0.741 nan 8.360 nan 0.000 0.404 61 Q N 2.929 122.737 119.800 0.013 0.000 2.230 61 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 61 Q C 0.028 176.048 176.000 0.032 0.000 0.963 61 Q CA 1.011 56.821 55.803 0.011 0.000 0.866 61 Q CB 0.293 29.028 28.738 -0.006 0.000 0.931 61 Q HN 0.555 nan 8.270 nan 0.000 0.452 62 D N 0.939 121.367 120.400 0.046 0.000 2.387 62 D HA -0.011 4.629 4.640 0.000 0.000 0.257 62 D C 0.024 176.348 176.300 0.040 0.000 1.198 62 D CA 0.383 54.413 54.000 0.051 0.000 0.945 62 D CB -0.310 40.521 40.800 0.051 0.000 0.907 62 D HN 0.091 nan 8.370 nan 0.000 0.518 63 S N -0.836 114.875 115.700 0.019 0.000 3.610 63 S HA -0.215 4.255 4.470 0.000 0.000 0.843 63 S C -0.274 174.317 174.600 -0.016 0.000 1.377 63 S CA 0.639 58.844 58.200 0.008 0.000 0.943 63 S CB -0.075 63.124 63.200 -0.000 0.000 0.392 63 S HN 0.284 nan 8.310 nan 0.000 0.413 64 T N 2.929 117.463 114.554 -0.034 0.000 3.705 64 T HA 0.462 4.812 4.350 0.000 0.000 0.342 64 T C 0.088 174.708 174.700 -0.133 0.000 1.043 64 T CA -0.035 61.983 62.100 -0.136 0.000 1.071 64 T CB 1.220 69.976 68.868 -0.187 0.000 1.124 64 T HN 0.771 nan 8.240 nan 0.000 0.467 65 E N 1.357 121.462 120.200 -0.158 0.000 2.676 65 E HA 0.326 4.676 4.350 0.000 0.000 0.225 65 E C 0.775 177.343 176.600 -0.054 0.000 0.944 65 E CA -0.463 55.916 56.400 -0.035 0.000 1.156 65 E CB 0.546 30.248 29.700 0.004 0.000 1.117 65 E HN 0.380 nan 8.360 nan 0.000 0.523 66 K N -0.129 120.138 120.400 -0.221 0.000 2.603 66 K HA 0.231 4.551 4.320 0.000 0.000 0.205 66 K C -0.384 176.100 176.600 -0.194 0.000 1.500 66 K CA -0.290 55.920 56.287 -0.129 0.000 1.059 66 K CB 0.981 33.432 32.500 -0.081 0.000 1.416 66 K HN -0.065 nan 8.250 nan 0.000 0.562 67 L N 2.192 123.205 121.223 -0.349 0.000 2.280 67 L HA 0.369 4.709 4.340 0.000 0.000 0.287 67 L C -1.178 175.451 176.870 -0.401 0.000 1.023 67 L CA -0.380 54.308 54.840 -0.253 0.000 0.819 67 L CB 0.324 42.289 42.059 -0.156 0.000 1.212 67 L HN 0.017 nan 8.230 nan 0.000 0.420 68 Y N 2.115 122.429 120.300 0.023 0.000 2.409 68 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 68 Y C 0.257 176.166 175.900 0.014 0.000 0.973 68 Y CA -0.910 57.204 58.100 0.024 0.000 1.064 68 Y CB 1.859 40.340 38.460 0.034 0.000 1.207 68 Y HN 0.386 nan 8.280 nan 0.000 0.452 69 K N 3.406 123.913 120.400 0.179 0.000 2.258 69 K HA 0.374 4.694 4.320 0.000 0.000 0.284 69 K C -0.153 176.505 176.600 0.097 0.000 1.051 69 K CA -0.049 56.302 56.287 0.107 0.000 0.923 69 K CB 0.439 32.987 32.500 0.081 0.000 1.046 69 K HN 0.860 nan 8.250 nan 0.000 0.474 70 L N 2.657 123.921 121.223 0.068 0.000 2.362 70 L HA 0.187 4.527 4.340 0.000 0.000 0.204 70 L C 1.255 178.145 176.870 0.033 0.000 1.060 70 L CA 0.263 55.126 54.840 0.037 0.000 0.827 70 L CB -0.069 42.002 42.059 0.020 0.000 1.027 70 L HN 0.744 nan 8.230 nan 0.000 0.474 71 N N -1.509 117.215 118.700 0.040 0.000 3.455 71 N HA 0.101 4.841 4.740 0.000 0.000 0.358 71 N C -0.353 175.190 175.510 0.054 0.000 1.580 71 N CA -0.540 52.533 53.050 0.038 0.000 0.692 71 N CB 1.719 40.221 38.487 0.025 0.000 1.978 71 N HN -0.208 nan 8.380 nan 0.000 0.651 72 D N -0.305 120.132 120.400 0.061 0.000 2.355 72 D HA 0.156 4.796 4.640 0.000 0.000 0.206 72 D C 0.080 176.435 176.300 0.091 0.000 1.010 72 D CA 0.922 54.968 54.000 0.077 0.000 0.875 72 D CB 0.442 41.291 40.800 0.081 0.000 0.966 72 D HN 0.321 nan 8.370 nan 0.000 0.512 73 K N -0.164 120.292 120.400 0.093 0.000 2.438 73 K HA 0.337 4.657 4.320 0.000 0.000 0.205 73 K C -0.038 176.638 176.600 0.125 0.000 1.033 73 K CA 0.059 56.424 56.287 0.129 0.000 1.089 73 K CB 1.871 34.469 32.500 0.162 0.000 0.857 73 K HN 0.010 nan 8.250 nan 0.000 0.522 74 I N 0.601 121.227 120.570 0.093 0.000 2.722 74 I HA 0.504 4.674 4.170 0.000 0.000 0.295 74 I C -1.203 174.967 176.117 0.088 0.000 1.161 74 I CA -1.041 60.317 61.300 0.098 0.000 1.032 74 I CB 2.277 40.318 38.000 0.068 0.000 1.244 74 I HN -0.102 nan 8.210 nan 0.000 0.421 75 A N 4.396 127.277 122.820 0.102 0.000 2.609 75 A HA 0.915 5.235 4.320 0.000 0.000 0.291 75 A C -1.312 176.321 177.584 0.083 0.000 1.096 75 A CA -0.652 51.434 52.037 0.082 0.000 0.684 75 A CB 2.071 21.105 19.000 0.056 0.000 1.282 75 A HN 0.692 nan 8.150 nan 0.000 0.412 76 V N -2.371 117.583 119.914 0.067 0.000 3.040 76 V HA 0.991 5.111 4.120 0.000 0.000 0.312 76 V C -0.057 176.089 176.094 0.087 0.000 1.115 76 V CA -0.428 61.891 62.300 0.032 0.000 0.998 76 V CB 1.370 33.152 31.823 -0.068 0.000 1.042 76 V HN 2.183 nan 8.190 nan 0.000 0.433 77 A N 2.451 125.305 122.820 0.057 0.000 2.331 77 A HA 0.897 5.217 4.320 0.000 0.000 0.320 77 A C -0.518 177.101 177.584 0.058 0.000 1.138 77 A CA -0.666 51.389 52.037 0.029 0.000 0.790 77 A CB 1.476 20.451 19.000 -0.042 0.000 1.206 77 A HN 1.369 nan 8.150 nan 0.000 0.470 78 V N 0.443 120.391 119.914 0.056 0.000 2.850 78 V HA 0.863 4.983 4.120 0.000 0.000 0.315 78 V C 0.394 176.426 176.094 -0.104 0.000 1.064 78 V CA -0.216 62.056 62.300 -0.047 0.000 0.979 78 V CB 1.585 33.458 31.823 0.083 0.000 1.039 78 V HN 1.437 nan 8.190 nan 0.000 0.452 79 A N 1.734 124.441 122.820 -0.188 0.000 2.547 79 A HA 0.888 5.208 4.320 0.000 0.000 0.279 79 A C 0.029 177.527 177.584 -0.143 0.000 1.088 79 A CA 0.283 52.240 52.037 -0.133 0.000 0.796 79 A CB 0.994 19.917 19.000 -0.129 0.000 1.308 79 A HN 2.016 nan 8.150 nan 0.000 0.415 80 G N 0.705 109.454 108.800 -0.085 0.000 2.247 80 G HA2 0.319 4.279 3.960 0.000 0.000 0.229 80 G HA3 0.319 4.279 3.960 0.000 0.000 0.229 80 G C -1.326 173.556 174.900 -0.031 0.000 1.345 80 G CA -0.834 44.229 45.100 -0.061 0.000 1.100 80 G HN 0.945 nan 8.290 nan 0.000 0.473 81 L N 2.486 123.697 121.223 -0.020 0.000 2.456 81 L HA 0.260 4.600 4.340 0.000 0.000 0.277 81 L C 2.167 179.045 176.870 0.013 0.000 1.124 81 L CA 0.940 55.783 54.840 0.005 0.000 0.880 81 L CB -0.414 41.654 42.059 0.014 0.000 1.192 81 L HN 0.764 nan 8.230 nan 0.000 0.463 82 T N 2.768 117.341 114.554 0.032 0.000 2.652 82 T HA -0.233 4.117 4.350 0.000 0.000 0.267 82 T C 1.942 176.670 174.700 0.046 0.000 1.039 82 T CA 1.843 63.981 62.100 0.065 0.000 1.153 82 T CB 0.167 69.093 68.868 0.097 0.000 0.863 82 T HN 0.753 nan 8.240 nan 0.000 0.428 83 A N 2.053 124.898 122.820 0.041 0.000 1.884 83 A HA -0.258 4.062 4.320 0.000 0.000 0.219 83 A C 2.106 179.722 177.584 0.053 0.000 1.197 83 A CA 2.350 54.409 52.037 0.037 0.000 0.637 83 A CB -1.012 18.007 19.000 0.032 0.000 0.827 83 A HN 0.422 nan 8.150 nan 0.000 0.450 84 D N -0.284 120.160 120.400 0.074 0.000 2.104 84 D HA -0.048 4.592 4.640 0.000 0.000 0.194 84 D C 2.287 178.678 176.300 0.152 0.000 0.994 84 D CA 1.704 55.804 54.000 0.167 0.000 0.830 84 D CB -0.526 40.381 40.800 0.178 0.000 0.959 84 D HN 0.447 nan 8.370 nan 0.000 0.452 85 A N 1.180 124.042 122.820 0.069 0.000 1.873 85 A HA -0.290 4.030 4.320 0.000 0.000 0.218 85 A C 2.048 179.651 177.584 0.031 0.000 1.193 85 A CA 1.959 54.049 52.037 0.089 0.000 0.629 85 A CB -0.712 18.310 19.000 0.037 0.000 0.826 85 A HN 0.234 nan 8.150 nan 0.000 0.447 86 E N -0.450 119.698 120.200 -0.087 0.000 2.033 86 E HA -0.222 4.128 4.350 0.000 0.000 0.199 86 E C 2.005 178.557 176.600 -0.081 0.000 1.011 86 E CA 1.465 57.762 56.400 -0.171 0.000 0.815 86 E CB -0.454 29.168 29.700 -0.129 0.000 0.755 86 E HN 0.556 nan 8.360 nan 0.000 0.451 87 I N 1.067 121.636 120.570 -0.002 0.000 2.181 87 I HA -0.306 3.864 4.170 0.000 0.000 0.247 87 I C 2.508 178.601 176.117 -0.039 0.000 1.081 87 I CA 1.492 62.810 61.300 0.030 0.000 1.340 87 I CB -1.070 37.020 38.000 0.151 0.000 1.036 87 I HN 0.175 nan 8.210 nan 0.000 0.417 88 L N -0.276 120.888 121.223 -0.099 0.000 2.131 88 L HA -0.114 4.226 4.340 0.000 0.000 0.206 88 L C 2.569 179.332 176.870 -0.178 0.000 1.087 88 L CA 0.860 55.581 54.840 -0.199 0.000 0.767 88 L CB -0.270 41.661 42.059 -0.213 0.000 0.917 88 L HN 0.117 nan 8.230 nan 0.000 0.441 89 I N 0.167 120.641 120.570 -0.160 0.000 2.226 89 I HA -0.317 3.853 4.170 0.000 0.000 0.245 89 I C 2.297 178.335 176.117 -0.131 0.000 1.100 89 I CA 1.511 62.691 61.300 -0.200 0.000 1.374 89 I CB -0.366 37.475 38.000 -0.265 0.000 1.057 89 I HN 0.356 nan 8.210 nan 0.000 0.413 90 N N 0.605 119.245 118.700 -0.101 0.000 2.084 90 N HA -0.221 4.519 4.740 0.000 0.000 0.190 90 N C 1.942 177.431 175.510 -0.035 0.000 1.030 90 N CA 2.290 55.307 53.050 -0.054 0.000 0.849 90 N CB -0.234 38.233 38.487 -0.034 0.000 1.012 90 N HN 0.407 nan 8.380 nan 0.000 0.423 91 T N -2.545 111.983 114.554 -0.045 0.000 2.915 91 T HA 0.040 4.390 4.350 0.000 0.000 0.269 91 T C 1.851 176.543 174.700 -0.015 0.000 1.071 91 T CA 1.189 63.273 62.100 -0.026 0.000 1.132 91 T CB -0.602 68.240 68.868 -0.043 0.000 0.878 91 T HN 0.255 nan 8.240 nan 0.000 0.479 92 A N 2.010 124.797 122.820 -0.054 0.000 1.873 92 A HA 0.037 4.357 4.320 0.000 0.000 0.215 92 A C 2.609 180.200 177.584 0.013 0.000 1.186 92 A CA 1.315 53.333 52.037 -0.031 0.000 0.616 92 A CB -0.672 18.260 19.000 -0.114 0.000 0.823 92 A HN 0.557 nan 8.150 nan 0.000 0.442 93 R N -0.485 120.009 120.500 -0.010 0.000 2.105 93 R HA -0.096 4.244 4.340 0.000 0.000 0.239 93 R C 1.992 178.308 176.300 0.026 0.000 1.135 93 R CA 1.662 57.765 56.100 0.006 0.000 0.967 93 R CB -0.523 29.779 30.300 0.002 0.000 0.861 93 R HN 0.590 nan 8.270 nan 0.000 0.442 94 I N -0.655 119.938 120.570 0.038 0.000 2.163 94 I HA -0.289 3.881 4.170 0.000 0.000 0.240 94 I C 2.510 178.686 176.117 0.097 0.000 1.081 94 I CA 1.456 62.790 61.300 0.056 0.000 1.353 94 I CB -0.489 37.541 38.000 0.050 0.000 1.054 94 I HN 0.218 nan 8.210 nan 0.000 0.407 95 H N 1.586 120.656 119.070 0.001 0.000 2.321 95 H HA -0.242 4.314 4.556 0.000 0.000 0.295 95 H C 2.086 177.443 175.328 0.049 0.000 1.102 95 H CA 1.907 57.964 56.048 0.016 0.000 1.266 95 H CB -0.278 29.471 29.762 -0.021 0.000 1.363 95 H HN 0.336 nan 8.280 nan 0.000 0.492 96 A N 0.659 123.429 122.820 -0.083 0.000 1.865 96 A HA -0.247 4.074 4.320 0.000 0.000 0.217 96 A C 2.371 179.949 177.584 -0.011 0.000 1.191 96 A CA 1.946 53.910 52.037 -0.121 0.000 0.623 96 A CB -0.556 18.408 19.000 -0.060 0.000 0.826 96 A HN 0.534 nan 8.150 nan 0.000 0.444 97 Q N 0.120 119.932 119.800 0.020 0.000 2.061 97 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 97 Q C 1.948 177.976 176.000 0.045 0.000 0.984 97 Q CA 1.664 57.490 55.803 0.038 0.000 0.846 97 Q CB -0.699 28.059 28.738 0.032 0.000 0.902 97 Q HN 0.707 nan 8.270 nan 0.000 0.421 98 N N 0.207 118.939 118.700 0.054 0.000 2.069 98 N HA -0.195 4.545 4.740 0.000 0.000 0.191 98 N C 1.760 177.298 175.510 0.046 0.000 1.031 98 N CA 1.174 54.254 53.050 0.050 0.000 0.852 98 N CB -0.654 37.890 38.487 0.095 0.000 1.018 98 N HN 0.329 nan 8.380 nan 0.000 0.423 99 Y N 1.387 121.665 120.300 -0.037 0.000 2.165 99 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 99 Y C 2.369 178.322 175.900 0.089 0.000 1.155 99 Y CA 1.215 59.339 58.100 0.039 0.000 1.164 99 Y CB -0.402 38.000 38.460 -0.096 0.000 0.978 99 Y HN 0.002 nan 8.280 nan 0.000 0.513 100 L N 0.894 122.218 121.223 0.169 0.000 2.017 100 L HA -0.171 4.169 4.340 0.000 0.000 0.208 100 L C 2.418 179.287 176.870 -0.001 0.000 1.073 100 L CA 2.038 56.941 54.840 0.106 0.000 0.745 100 L CB -0.840 41.275 42.059 0.093 0.000 0.894 100 L HN 0.163 nan 8.230 nan 0.000 0.432 101 K N -1.598 118.787 120.400 -0.025 0.000 2.147 101 K HA -0.142 4.178 4.320 0.000 0.000 0.205 101 K C 1.742 178.254 176.600 -0.145 0.000 1.049 101 K CA 1.779 58.029 56.287 -0.063 0.000 0.936 101 K CB -0.033 32.440 32.500 -0.045 0.000 0.722 101 K HN 0.436 nan 8.250 nan 0.000 0.446 102 T N -0.698 113.705 114.554 -0.251 0.000 2.894 102 T HA -0.053 4.297 4.350 0.000 0.000 0.258 102 T C 1.003 175.329 174.700 -0.622 0.000 1.043 102 T CA 1.038 62.844 62.100 -0.489 0.000 1.141 102 T CB -0.126 68.297 68.868 -0.743 0.000 0.873 102 T HN 0.231 nan 8.240 nan 0.000 0.449 103 Y N 0.629 120.752 120.300 -0.295 0.000 2.444 103 Y HA 0.386 4.936 4.550 0.000 0.000 0.249 103 Y C 1.062 176.874 175.900 -0.147 0.000 1.134 103 Y CA -0.918 57.021 58.100 -0.269 0.000 1.261 103 Y CB -0.022 38.150 38.460 -0.481 0.000 1.143 103 Y HN 0.040 nan 8.280 nan 0.000 0.523 104 N N 1.760 120.465 118.700 0.008 0.000 2.735 104 N HA -0.215 4.525 4.740 0.000 0.000 0.248 104 N C -0.895 174.655 175.510 0.067 0.000 1.083 104 N CA 1.211 54.278 53.050 0.028 0.000 0.703 104 N CB -1.021 37.473 38.487 0.012 0.000 1.005 104 N HN 0.565 nan 8.380 nan 0.000 0.550 105 E N -0.358 119.911 120.200 0.114 0.000 2.390 105 E HA 0.230 4.580 4.350 0.000 0.000 0.277 105 E C -1.290 175.454 176.600 0.240 0.000 0.939 105 E CA -0.825 55.666 56.400 0.151 0.000 0.769 105 E CB 1.255 31.048 29.700 0.155 0.000 1.251 105 E HN -0.005 nan 8.360 nan 0.000 0.450 106 D N 2.006 122.499 120.400 0.155 0.000 2.383 106 D HA 0.096 4.736 4.640 0.000 0.000 0.252 106 D C 0.188 176.499 176.300 0.018 0.000 1.166 106 D CA 0.057 54.121 54.000 0.107 0.000 0.879 106 D CB 0.670 41.501 40.800 0.051 0.000 1.164 106 D HN 0.394 nan 8.370 nan 0.000 0.462 107 I N 3.425 123.934 120.570 -0.101 0.000 2.919 107 I HA -0.068 4.102 4.170 0.000 0.000 0.299 107 I C -2.080 173.740 176.117 -0.495 0.000 1.221 107 I CA -0.942 59.956 61.300 -0.669 0.000 1.424 107 I CB 0.532 38.188 38.000 -0.574 0.000 1.358 107 I HN 0.069 nan 8.210 nan 0.000 0.551 108 P HA -0.017 nan 4.420 nan 0.000 0.267 108 P C 0.918 178.055 177.300 -0.272 0.000 1.205 108 P CA -0.250 62.657 63.100 -0.321 0.000 0.765 108 P CB 0.867 32.396 31.700 -0.286 0.000 0.828 109 V N 3.922 123.743 119.914 -0.156 0.000 2.222 109 V HA -0.332 3.788 4.120 0.000 0.000 0.252 109 V C 2.199 178.117 176.094 -0.293 0.000 1.060 109 V CA 2.485 64.706 62.300 -0.131 0.000 1.027 109 V CB -1.181 30.672 31.823 0.049 0.000 0.644 109 V HN 0.708 nan 8.190 nan 0.000 0.448 110 E N -0.178 119.854 120.200 -0.281 0.000 2.130 110 E HA -0.253 4.097 4.350 0.000 0.000 0.196 110 E C 2.151 178.461 176.600 -0.484 0.000 0.998 110 E CA 1.854 57.925 56.400 -0.549 0.000 0.806 110 E CB -0.240 29.306 29.700 -0.257 0.000 0.738 110 E HN 0.654 nan 8.360 nan 0.000 0.459 111 I N 0.836 121.212 120.570 -0.323 0.000 2.226 111 I HA -0.265 3.905 4.170 0.000 0.000 0.245 111 I C 2.600 178.579 176.117 -0.230 0.000 1.100 111 I CA 0.820 61.965 61.300 -0.259 0.000 1.374 111 I CB -0.176 37.652 38.000 -0.287 0.000 1.057 111 I HN 0.316 nan 8.210 nan 0.000 0.413 112 L N 0.241 121.288 121.223 -0.293 0.000 2.027 112 L HA -0.182 4.158 4.340 0.000 0.000 0.206 112 L C 2.502 179.164 176.870 -0.347 0.000 1.074 112 L CA 1.278 56.008 54.840 -0.184 0.000 0.745 112 L CB -0.089 41.841 42.059 -0.215 0.000 0.898 112 L HN -0.033 nan 8.230 nan 0.000 0.433 113 V N 0.177 119.693 119.914 -0.663 0.000 2.392 113 V HA -0.295 3.825 4.120 0.000 0.000 0.249 113 V C 2.718 178.241 176.094 -0.953 0.000 1.059 113 V CA 2.177 63.834 62.300 -1.072 0.000 1.051 113 V CB -0.908 30.020 31.823 -1.492 0.000 0.658 113 V HN 0.513 nan 8.190 nan 0.000 0.455 114 R N 0.073 120.068 120.500 -0.841 0.000 2.092 114 R HA -0.186 4.154 4.340 0.000 0.000 0.231 114 R C 2.485 178.592 176.300 -0.322 0.000 1.119 114 R CA 1.632 57.350 56.100 -0.636 0.000 0.970 114 R CB -0.161 29.933 30.300 -0.344 0.000 0.864 114 R HN 0.362 nan 8.270 nan 0.000 0.440 115 R N 0.859 121.196 120.500 -0.272 0.000 2.073 115 R HA -0.063 4.277 4.340 0.000 0.000 0.234 115 R C 2.239 178.405 176.300 -0.224 0.000 1.134 115 R CA 1.492 57.435 56.100 -0.261 0.000 0.952 115 R CB -0.822 29.195 30.300 -0.471 0.000 0.850 115 R HN 0.279 nan 8.270 nan 0.000 0.433 116 L N -0.111 120.974 121.223 -0.231 0.000 2.042 116 L HA -0.204 4.136 4.340 0.000 0.000 0.210 116 L C 2.166 178.977 176.870 -0.098 0.000 1.076 116 L CA 1.880 56.617 54.840 -0.172 0.000 0.749 116 L CB -0.318 41.644 42.059 -0.162 0.000 0.893 116 L HN 0.299 nan 8.230 nan 0.000 0.432 117 S N -0.560 115.076 115.700 -0.106 0.000 2.383 117 S HA -0.177 4.293 4.470 0.000 0.000 0.227 117 S C 1.437 176.060 174.600 0.038 0.000 1.026 117 S CA 1.237 59.446 58.200 0.015 0.000 0.981 117 S CB -0.280 62.949 63.200 0.049 0.000 0.818 117 S HN 0.456 nan 8.310 nan 0.000 0.472 118 D N 1.559 121.955 120.400 -0.007 0.000 2.144 118 D HA -0.001 4.639 4.640 0.000 0.000 0.199 118 D C 1.800 178.133 176.300 0.055 0.000 0.984 118 D CA 0.730 54.744 54.000 0.024 0.000 0.834 118 D CB -0.338 40.457 40.800 -0.008 0.000 0.955 118 D HN 0.356 nan 8.370 nan 0.000 0.465 119 I N 0.785 121.372 120.570 0.029 0.000 2.226 119 I HA -0.265 3.905 4.170 0.000 0.000 0.245 119 I C 2.258 178.500 176.117 0.209 0.000 1.100 119 I CA 1.138 62.496 61.300 0.097 0.000 1.374 119 I CB -0.095 37.898 38.000 -0.012 0.000 1.057 119 I HN -0.042 nan 8.210 nan 0.000 0.413 120 K N 0.195 120.656 120.400 0.102 0.000 1.985 120 K HA -0.230 4.090 4.320 0.000 0.000 0.210 120 K C 2.197 178.930 176.600 0.222 0.000 1.047 120 K CA 1.171 57.563 56.287 0.175 0.000 0.932 120 K CB -0.361 32.207 32.500 0.113 0.000 0.716 120 K HN 0.189 nan 8.250 nan 0.000 0.439 121 Q N 0.872 120.753 119.800 0.134 0.000 2.197 121 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 121 Q C 1.970 177.983 176.000 0.022 0.000 0.993 121 Q CA 2.269 58.119 55.803 0.078 0.000 0.883 121 Q CB -0.564 28.212 28.738 0.064 0.000 0.916 121 Q HN 0.460 nan 8.270 nan 0.000 0.418 122 G N -0.742 108.095 108.800 0.062 0.000 2.433 122 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 122 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 122 G C 0.980 175.729 174.900 -0.252 0.000 1.186 122 G CA 0.820 45.846 45.100 -0.124 0.000 0.779 122 G HN 0.435 nan 8.290 nan 0.000 0.543 123 Y N 1.064 121.342 120.300 -0.037 0.000 2.651 123 Y HA 0.004 4.554 4.550 0.000 0.000 0.296 123 Y C 2.919 178.766 175.900 -0.088 0.000 1.150 123 Y CA 1.270 59.359 58.100 -0.017 0.000 1.348 123 Y CB -0.173 38.339 38.460 0.087 0.000 0.983 123 Y HN 0.137 nan 8.280 nan 0.000 0.555 124 T N -1.641 112.906 114.554 -0.012 0.000 3.037 124 T HA -0.048 4.302 4.350 0.000 0.000 0.252 124 T C 1.685 176.270 174.700 -0.191 0.000 1.073 124 T CA 0.681 62.737 62.100 -0.074 0.000 1.091 124 T CB 0.200 69.047 68.868 -0.035 0.000 0.935 124 T HN 0.354 nan 8.240 nan 0.000 0.488 125 Q N 0.064 119.671 119.800 -0.321 0.000 2.316 125 Q HA 0.109 4.449 4.340 0.000 0.000 0.235 125 Q C -0.480 175.379 176.000 -0.234 0.000 0.863 125 Q CA -0.043 55.576 55.803 -0.306 0.000 0.939 125 Q CB 0.562 29.141 28.738 -0.265 0.000 1.108 125 Q HN 0.712 nan 8.270 nan 0.000 0.522 126 H N -5.083 113.945 119.070 -0.070 0.000 3.003 126 H HA 0.594 5.150 4.556 0.000 0.000 0.327 126 H C 0.266 175.523 175.328 -0.117 0.000 1.353 126 H CA -0.371 55.629 56.048 -0.079 0.000 1.142 126 H CB 0.838 30.558 29.762 -0.069 0.000 1.864 126 H HN 0.020 nan 8.280 nan 0.000 0.529 127 G N -0.586 108.273 108.800 0.099 0.000 2.339 127 G HA2 0.131 4.091 3.960 0.000 0.000 0.209 127 G HA3 0.131 4.091 3.960 0.000 0.000 0.209 127 G C 1.301 176.190 174.900 -0.020 0.000 1.015 127 G CA 0.876 45.976 45.100 0.000 0.000 0.635 127 G HN 2.042 nan 8.290 nan 0.000 0.499 128 G N -0.098 108.695 108.800 -0.011 0.000 2.153 128 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 128 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 128 G C 0.334 175.236 174.900 0.004 0.000 0.994 128 G CA 1.039 46.138 45.100 -0.001 0.000 0.698 128 G HN 1.389 nan 8.290 nan 0.000 0.521 129 L N -0.499 120.726 121.223 0.003 0.000 2.332 129 L HA 0.675 5.015 4.340 0.000 0.000 0.269 129 L C 1.261 178.168 176.870 0.061 0.000 1.016 129 L CA -1.476 53.385 54.840 0.036 0.000 0.809 129 L CB 1.153 43.254 42.059 0.069 0.000 1.280 129 L HN 0.385 nan 8.230 nan 0.000 0.447 130 R N 0.399 120.918 120.500 0.032 0.000 2.539 130 R HA 0.466 4.806 4.340 0.000 0.000 0.275 130 R C -2.646 173.626 176.300 -0.047 0.000 1.077 130 R CA -1.354 54.746 56.100 0.000 0.000 1.097 130 R CB -0.014 30.269 30.300 -0.028 0.000 1.018 130 R HN 0.217 nan 8.270 nan 0.000 0.483 131 P HA 0.067 nan 4.420 nan 0.000 0.275 131 P C -1.001 176.181 177.300 -0.196 0.000 1.266 131 P CA -0.277 62.801 63.100 -0.036 0.000 0.793 131 P CB 0.313 32.048 31.700 0.058 0.000 1.074 132 F N -0.518 119.358 119.950 -0.123 0.000 2.420 132 F HA 0.350 4.877 4.527 0.000 0.000 0.352 132 F C 1.655 177.407 175.800 -0.080 0.000 1.108 132 F CA -0.017 57.907 58.000 -0.127 0.000 1.162 132 F CB 0.069 38.977 39.000 -0.154 0.000 1.118 132 F HN 0.234 nan 8.300 nan 0.000 0.510 133 G N 3.361 112.202 108.800 0.069 0.000 3.284 133 G HA2 0.420 4.380 3.960 0.000 0.000 0.251 133 G HA3 0.420 4.380 3.960 0.000 0.000 0.251 133 G C -0.646 174.238 174.900 -0.025 0.000 0.913 133 G CA -0.031 45.083 45.100 0.024 0.000 1.947 133 G HN 0.413 nan 8.290 nan 0.000 0.635 134 V N -0.441 119.436 119.914 -0.062 0.000 3.007 134 V HA 0.700 4.820 4.120 0.000 0.000 0.311 134 V C -0.306 175.587 176.094 -0.335 0.000 1.120 134 V CA -0.817 61.324 62.300 -0.266 0.000 0.980 134 V CB 2.370 33.934 31.823 -0.431 0.000 1.033 134 V HN 0.241 nan 8.190 nan 0.000 0.429 135 S N 1.952 117.368 115.700 -0.475 0.000 2.547 135 S HA 0.818 5.288 4.470 0.000 0.000 0.281 135 S C -1.271 173.011 174.600 -0.530 0.000 1.118 135 S CA -0.357 57.643 58.200 -0.334 0.000 0.947 135 S CB 1.319 64.424 63.200 -0.158 0.000 1.053 135 S HN 0.465 nan 8.310 nan 0.000 0.482 136 F N 1.761 121.635 119.950 -0.126 0.000 2.522 136 F HA 0.618 5.145 4.527 0.000 0.000 0.324 136 F C 0.007 175.620 175.800 -0.312 0.000 1.077 136 F CA -0.849 56.946 58.000 -0.341 0.000 0.944 136 F CB 1.262 39.791 39.000 -0.786 0.000 1.175 136 F HN 0.308 nan 8.300 nan 0.000 0.468 137 I N 3.292 123.808 120.570 -0.089 0.000 2.390 137 I HA 0.240 4.410 4.170 0.000 0.000 0.283 137 I C -1.262 174.838 176.117 -0.027 0.000 1.016 137 I CA -0.693 60.605 61.300 -0.004 0.000 1.151 137 I CB 0.850 38.836 38.000 -0.024 0.000 1.293 137 I HN 0.461 nan 8.210 nan 0.000 0.458 138 Y N 5.093 125.514 120.300 0.203 0.000 2.327 138 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 138 Y C 0.538 176.539 175.900 0.170 0.000 1.035 138 Y CA -0.729 57.471 58.100 0.168 0.000 1.165 138 Y CB 1.272 39.835 38.460 0.171 0.000 1.181 138 Y HN 0.546 nan 8.280 nan 0.000 0.494 139 A N 2.803 125.775 122.820 0.252 0.000 2.311 139 A HA 0.869 5.189 4.320 0.000 0.000 0.306 139 A C 0.021 177.731 177.584 0.210 0.000 1.189 139 A CA -0.062 52.092 52.037 0.194 0.000 0.791 139 A CB 0.471 19.531 19.000 0.100 0.000 1.172 139 A HN 0.906 nan 8.150 nan 0.000 0.481 140 G N 0.022 108.970 108.800 0.247 0.000 2.649 140 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 140 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 140 G C -2.025 173.043 174.900 0.280 0.000 1.426 140 G CA -0.469 44.773 45.100 0.236 0.000 0.794 140 G HN 1.224 nan 8.290 nan 0.000 0.483 141 Y N 1.007 121.352 120.300 0.075 0.000 2.470 141 Y HA 0.590 5.140 4.550 0.000 0.000 0.341 141 Y C -1.450 174.420 175.900 -0.050 0.000 1.021 141 Y CA -0.936 57.140 58.100 -0.040 0.000 1.025 141 Y CB 2.155 40.488 38.460 -0.210 0.000 1.266 141 Y HN 0.900 nan 8.280 nan 0.000 0.448 142 D N 1.763 121.603 120.400 -0.933 0.000 2.579 142 D HA 0.214 4.854 4.640 0.000 0.000 0.257 142 D C -0.421 175.310 176.300 -0.948 0.000 1.176 142 D CA -0.643 52.964 54.000 -0.656 0.000 0.914 142 D CB 1.101 41.730 40.800 -0.284 0.000 1.431 142 D HN 0.437 nan 8.370 nan 0.000 0.454 143 D N -0.711 119.417 120.400 -0.454 0.000 2.363 143 D HA -0.103 4.537 4.640 0.000 0.000 0.226 143 D C 1.045 177.192 176.300 -0.255 0.000 1.020 143 D CA 0.178 54.002 54.000 -0.293 0.000 0.892 143 D CB -0.069 40.675 40.800 -0.093 0.000 0.900 143 D HN 0.458 nan 8.370 nan 0.000 0.531 144 R N -0.418 119.902 120.500 -0.300 0.000 2.362 144 R HA 0.324 4.664 4.340 0.000 0.000 0.227 144 R C 0.514 176.551 176.300 -0.438 0.000 0.905 144 R CA 0.231 56.113 56.100 -0.364 0.000 1.067 144 R CB 0.326 30.373 30.300 -0.423 0.000 1.078 144 R HN 0.237 nan 8.270 nan 0.000 0.516 145 G N -0.801 107.881 108.800 -0.197 0.000 2.827 145 G HA2 0.135 4.095 3.960 0.000 0.000 0.202 145 G HA3 0.135 4.095 3.960 0.000 0.000 0.202 145 G C -1.510 173.309 174.900 -0.135 0.000 1.185 145 G CA -0.702 44.226 45.100 -0.287 0.000 0.920 145 G HN 0.050 nan 8.290 nan 0.000 0.550 146 Y N 1.777 122.250 120.300 0.288 0.000 2.526 146 Y HA 0.446 4.996 4.550 0.000 0.000 0.330 146 Y C 1.006 176.971 175.900 0.107 0.000 1.156 146 Y CA 0.592 58.838 58.100 0.245 0.000 1.419 146 Y CB 0.590 39.177 38.460 0.212 0.000 1.250 146 Y HN 0.247 nan 8.280 nan 0.000 0.540 147 Q N 2.233 122.174 119.800 0.235 0.000 2.421 147 Q HA 0.685 5.025 4.340 0.000 0.000 0.280 147 Q C -1.847 174.173 176.000 0.035 0.000 1.085 147 Q CA -1.275 54.551 55.803 0.039 0.000 0.807 147 Q CB 2.943 31.706 28.738 0.041 0.000 1.405 147 Q HN 0.496 nan 8.270 nan 0.000 0.419 148 L N 1.821 122.946 121.223 -0.163 0.000 2.439 148 L HA 0.537 4.877 4.340 0.000 0.000 0.270 148 L C -2.004 174.809 176.870 -0.096 0.000 0.972 148 L CA -0.176 54.658 54.840 -0.008 0.000 0.836 148 L CB 1.271 43.358 42.059 0.046 0.000 1.255 148 L HN 0.582 nan 8.230 nan 0.000 0.404 149 Y N 1.712 122.203 120.300 0.318 0.000 2.633 149 Y HA 0.813 5.363 4.550 0.000 0.000 0.339 149 Y C 0.173 176.409 175.900 0.561 0.000 1.045 149 Y CA -0.748 57.600 58.100 0.413 0.000 1.098 149 Y CB 2.591 41.209 38.460 0.264 0.000 1.296 149 Y HN 0.459 nan 8.280 nan 0.000 0.494 150 T N 1.225 116.257 114.554 0.796 0.000 2.956 150 T HA 0.622 4.972 4.350 0.000 0.000 0.312 150 T C -1.493 173.573 174.700 0.611 0.000 1.151 150 T CA -0.676 61.783 62.100 0.599 0.000 1.024 150 T CB 0.729 69.844 68.868 0.412 0.000 1.140 150 T HN 0.753 nan 8.240 nan 0.000 0.473 151 S N 3.163 119.182 115.700 0.532 0.000 2.564 151 S HA 0.871 5.341 4.470 0.000 0.000 0.274 151 S C -0.932 173.836 174.600 0.280 0.000 1.124 151 S CA -0.913 57.567 58.200 0.466 0.000 0.869 151 S CB 1.765 65.320 63.200 0.592 0.000 1.105 151 S HN 0.955 nan 8.310 nan 0.000 0.472 152 N N -0.406 118.420 118.700 0.210 0.000 2.902 152 N HA 0.638 5.378 4.740 0.000 0.000 0.268 152 N C -2.830 172.745 175.510 0.109 0.000 1.450 152 N CA -2.037 51.078 53.050 0.107 0.000 0.819 152 N CB 0.235 38.770 38.487 0.080 0.000 1.540 152 N HN 0.241 nan 8.380 nan 0.000 0.545 153 P HA -0.277 nan 4.420 nan 0.000 0.218 153 P C 1.063 178.423 177.300 0.100 0.000 1.147 153 P CA 2.130 65.286 63.100 0.094 0.000 0.827 153 P CB 0.017 31.757 31.700 0.067 0.000 0.778 154 S N -1.940 113.811 115.700 0.086 0.000 2.368 154 S HA 0.003 4.473 4.470 0.000 0.000 0.224 154 S C 1.828 176.483 174.600 0.092 0.000 1.029 154 S CA 1.451 59.696 58.200 0.075 0.000 0.988 154 S CB -1.285 61.957 63.200 0.069 0.000 0.838 154 S HN 0.310 nan 8.310 nan 0.000 0.462 155 G N 1.158 110.032 108.800 0.124 0.000 2.192 155 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 155 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 155 G C -0.163 174.841 174.900 0.172 0.000 0.999 155 G CA 0.005 45.188 45.100 0.138 0.000 0.659 155 G HN 0.749 nan 8.290 nan 0.000 0.503 156 N N -0.181 118.617 118.700 0.163 0.000 2.508 156 N HA 0.675 5.415 4.740 0.000 0.000 0.285 156 N C -0.321 175.345 175.510 0.261 0.000 1.144 156 N CA -0.558 52.585 53.050 0.155 0.000 0.978 156 N CB 0.746 39.282 38.487 0.081 0.000 1.180 156 N HN 0.524 nan 8.380 nan 0.000 0.484 157 Y N -1.061 119.297 120.300 0.097 0.000 2.562 157 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 157 Y C -1.106 174.877 175.900 0.138 0.000 1.045 157 Y CA -0.893 57.298 58.100 0.150 0.000 1.028 157 Y CB 1.300 39.809 38.460 0.081 0.000 1.297 157 Y HN 0.489 nan 8.280 nan 0.000 0.463 158 T N -0.513 114.194 114.554 0.256 0.000 2.843 158 T HA 0.778 5.128 4.350 0.000 0.000 0.302 158 T C -0.410 174.329 174.700 0.065 0.000 1.232 158 T CA -0.454 61.644 62.100 -0.003 0.000 1.009 158 T CB 1.297 70.042 68.868 -0.206 0.000 1.254 158 T HN 1.381 nan 8.240 nan 0.000 0.504 159 G N -0.482 108.129 108.800 -0.314 0.000 2.410 159 G HA2 0.642 4.602 3.960 0.000 0.000 0.330 159 G HA3 0.642 4.602 3.960 0.000 0.000 0.330 159 G C -1.757 172.697 174.900 -0.743 0.000 1.142 159 G CA -0.974 43.852 45.100 -0.455 0.000 0.902 159 G HN 0.690 nan 8.290 nan 0.000 0.491 160 W N -0.504 120.687 121.300 -0.182 0.000 3.062 160 W HA 0.534 5.194 4.660 -0.000 0.000 0.336 160 W C 0.835 177.251 176.519 -0.171 0.000 1.224 160 W CA -0.859 56.399 57.345 -0.146 0.000 1.159 160 W CB 2.103 31.494 29.460 -0.114 0.000 1.454 160 W HN 0.463 nan 8.180 nan 0.000 0.569 161 K N 0.896 121.331 120.400 0.059 0.000 2.244 161 K HA 0.525 4.845 4.320 0.000 0.000 0.200 161 K C 0.239 176.633 176.600 -0.343 0.000 1.052 161 K CA 0.638 56.845 56.287 -0.133 0.000 0.980 161 K CB 0.620 33.006 32.500 -0.189 0.000 0.838 161 K HN 0.312 nan 8.250 nan 0.000 0.481 162 A N 1.077 123.714 122.820 -0.304 0.000 2.547 162 A HA 0.681 5.001 4.320 0.000 0.000 0.297 162 A C -1.668 175.783 177.584 -0.222 0.000 1.056 162 A CA -0.571 51.278 52.037 -0.314 0.000 0.688 162 A CB 1.320 20.012 19.000 -0.514 0.000 1.282 162 A HN 0.092 nan 8.150 nan 0.000 0.400 163 I N 0.636 121.041 120.570 -0.276 0.000 3.021 163 I HA 0.713 4.883 4.170 0.000 0.000 0.305 163 I C -0.578 175.333 176.117 -0.344 0.000 1.434 163 I CA 0.445 61.459 61.300 -0.476 0.000 0.969 163 I CB 2.389 39.848 38.000 -0.902 0.000 1.328 163 I HN 1.220 nan 8.210 nan 0.000 0.486 164 S N 3.776 119.256 115.700 -0.366 0.000 2.588 164 S HA 0.968 5.438 4.470 0.000 0.000 0.275 164 S C -1.084 173.378 174.600 -0.230 0.000 1.130 164 S CA -0.271 57.786 58.200 -0.239 0.000 0.855 164 S CB 1.564 64.656 63.200 -0.179 0.000 1.116 164 S HN 1.541 nan 8.310 nan 0.000 0.472 165 V N -1.989 117.826 119.914 -0.166 0.000 3.114 165 V HA 1.026 5.146 4.120 0.000 0.000 0.308 165 V C 0.538 176.563 176.094 -0.115 0.000 1.168 165 V CA 0.161 62.375 62.300 -0.143 0.000 1.015 165 V CB 0.698 32.441 31.823 -0.134 0.000 1.050 165 V HN 2.446 nan 8.190 nan 0.000 0.433 166 G N 1.158 109.894 108.800 -0.107 0.000 2.501 166 G HA2 0.406 4.366 3.960 0.000 0.000 0.213 166 G HA3 0.406 4.366 3.960 0.000 0.000 0.213 166 G C 0.188 175.032 174.900 -0.094 0.000 1.158 166 G CA -0.077 44.968 45.100 -0.092 0.000 1.079 166 G HN 2.398 nan 8.290 nan 0.000 0.586 167 A N -0.117 122.658 122.820 -0.074 0.000 2.302 167 A HA 0.628 4.948 4.320 0.000 0.000 0.285 167 A C 1.007 178.554 177.584 -0.062 0.000 1.105 167 A CA 0.870 52.866 52.037 -0.069 0.000 0.816 167 A CB 0.059 19.039 19.000 -0.033 0.000 1.067 167 A HN 1.884 nan 8.150 nan 0.000 0.489 168 N N 0.464 119.129 118.700 -0.058 0.000 2.721 168 N HA -0.204 4.536 4.740 0.000 0.000 0.249 168 N C 1.026 176.500 175.510 -0.061 0.000 1.072 168 N CA 1.421 54.442 53.050 -0.049 0.000 0.710 168 N CB -2.037 36.429 38.487 -0.035 0.000 0.993 168 N HN 0.983 nan 8.380 nan 0.000 0.547 169 T N -3.868 110.640 114.554 -0.077 0.000 2.708 169 T HA -0.173 4.177 4.350 0.000 0.000 0.266 169 T C 1.870 176.520 174.700 -0.084 0.000 1.037 169 T CA 1.668 63.710 62.100 -0.096 0.000 1.146 169 T CB -0.359 68.440 68.868 -0.115 0.000 0.865 169 T HN 0.317 nan 8.240 nan 0.000 0.435 170 S N 1.796 117.456 115.700 -0.066 0.000 2.374 170 S HA -0.129 4.341 4.470 0.000 0.000 0.227 170 S C 2.421 176.997 174.600 -0.040 0.000 1.037 170 S CA 1.609 59.780 58.200 -0.049 0.000 1.024 170 S CB -1.010 62.170 63.200 -0.034 0.000 0.861 170 S HN 0.735 nan 8.310 nan 0.000 0.456 171 A N 1.439 124.237 122.820 -0.037 0.000 1.858 171 A HA 0.185 4.505 4.320 0.000 0.000 0.216 171 A C 2.541 180.105 177.584 -0.033 0.000 1.190 171 A CA 2.038 54.058 52.037 -0.029 0.000 0.617 171 A CB -1.554 17.431 19.000 -0.025 0.000 0.827 171 A HN 0.834 nan 8.150 nan 0.000 0.443 172 A N -1.481 121.312 122.820 -0.046 0.000 1.902 172 A HA -0.198 4.122 4.320 0.000 0.000 0.217 172 A C 2.145 179.693 177.584 -0.060 0.000 1.181 172 A CA 2.133 54.138 52.037 -0.052 0.000 0.623 172 A CB -0.561 18.397 19.000 -0.069 0.000 0.818 172 A HN 0.475 nan 8.150 nan 0.000 0.443 173 Q N -0.392 119.362 119.800 -0.078 0.000 2.096 173 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 173 Q C 2.161 178.138 176.000 -0.038 0.000 0.982 173 Q CA 2.389 58.143 55.803 -0.082 0.000 0.850 173 Q CB -1.006 27.674 28.738 -0.096 0.000 0.901 173 Q HN 0.641 nan 8.270 nan 0.000 0.422 174 T N 0.667 115.206 114.554 -0.024 0.000 2.708 174 T HA -0.104 4.246 4.350 0.000 0.000 0.266 174 T C 1.699 176.401 174.700 0.002 0.000 1.037 174 T CA 1.297 63.393 62.100 -0.005 0.000 1.146 174 T CB -0.245 68.620 68.868 -0.005 0.000 0.865 174 T HN 0.228 nan 8.240 nan 0.000 0.435 175 L N 0.312 121.533 121.223 -0.004 0.000 2.083 175 L HA -0.034 4.306 4.340 0.000 0.000 0.209 175 L C 2.465 179.346 176.870 0.018 0.000 1.083 175 L CA 1.118 55.962 54.840 0.005 0.000 0.752 175 L CB -0.684 41.374 42.059 -0.001 0.000 0.899 175 L HN 0.272 nan 8.230 nan 0.000 0.433 176 L N -0.592 120.635 121.223 0.006 0.000 2.044 176 L HA -0.200 4.140 4.340 0.000 0.000 0.205 176 L C 2.623 179.531 176.870 0.064 0.000 1.075 176 L CA 1.137 55.990 54.840 0.022 0.000 0.747 176 L CB -0.478 41.557 42.059 -0.040 0.000 0.903 176 L HN 0.300 nan 8.230 nan 0.000 0.435 177 Q N -0.215 119.609 119.800 0.041 0.000 2.364 177 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 177 Q C 2.164 178.210 176.000 0.077 0.000 0.977 177 Q CA 1.215 57.059 55.803 0.068 0.000 0.885 177 Q CB 0.088 28.853 28.738 0.045 0.000 0.941 177 Q HN 0.464 nan 8.270 nan 0.000 0.464 178 M N -0.777 118.859 119.600 0.061 0.000 2.486 178 M HA -0.035 4.445 4.480 0.000 0.000 0.264 178 M C 0.042 176.376 176.300 0.057 0.000 1.125 178 M CA 0.948 56.278 55.300 0.050 0.000 1.144 178 M CB 0.763 33.382 32.600 0.032 0.000 1.353 178 M HN 0.051 nan 8.290 nan 0.000 0.466 179 D N -1.105 119.342 120.400 0.078 0.000 2.513 179 D HA 0.071 4.711 4.640 0.000 0.000 0.222 179 D C -0.813 175.552 176.300 0.108 0.000 1.210 179 D CA -0.061 53.982 54.000 0.072 0.000 0.825 179 D CB 0.362 41.195 40.800 0.055 0.000 1.037 179 D HN 0.217 nan 8.370 nan 0.000 0.506 180 Y N 3.187 123.495 120.300 0.012 0.000 2.299 180 Y HA 0.269 4.819 4.550 0.000 0.000 0.326 180 Y C -0.046 175.864 175.900 0.016 0.000 1.164 180 Y CA -0.516 57.593 58.100 0.015 0.000 1.234 180 Y CB 0.671 39.144 38.460 0.022 0.000 1.219 180 Y HN -0.231 nan 8.280 nan 0.000 0.497 181 K N 3.140 123.064 120.400 -0.792 0.000 2.513 181 K HA 0.343 4.663 4.320 0.000 0.000 0.251 181 K C -0.645 175.485 176.600 -0.783 0.000 0.939 181 K CA -0.845 55.102 56.287 -0.566 0.000 0.793 181 K CB 1.949 34.295 32.500 -0.258 0.000 1.241 181 K HN 0.399 nan 8.250 nan 0.000 0.431 182 D N 1.776 121.907 120.400 -0.449 0.000 2.203 182 D HA -0.208 4.432 4.640 0.000 0.000 0.199 182 D C 0.370 176.570 176.300 -0.167 0.000 0.997 182 D CA 1.978 55.834 54.000 -0.240 0.000 0.863 182 D CB -0.126 40.638 40.800 -0.060 0.000 0.928 182 D HN 0.807 nan 8.370 nan 0.000 0.458 183 D N -1.001 119.305 120.400 -0.156 0.000 2.434 183 D HA 0.059 4.699 4.640 0.000 0.000 0.232 183 D C 0.549 176.791 176.300 -0.098 0.000 1.166 183 D CA -0.184 53.762 54.000 -0.090 0.000 0.830 183 D CB -0.353 40.411 40.800 -0.059 0.000 0.960 183 D HN 0.106 nan 8.370 nan 0.000 0.497 184 M N 0.385 119.892 119.600 -0.154 0.000 2.167 184 M HA 0.122 4.602 4.480 0.000 0.000 0.300 184 M C 0.591 176.866 176.300 -0.042 0.000 1.171 184 M CA 0.111 55.346 55.300 -0.107 0.000 1.171 184 M CB 0.835 33.358 32.600 -0.129 0.000 1.396 184 M HN -0.080 nan 8.290 nan 0.000 0.466 185 K N 0.683 121.072 120.400 -0.019 0.000 2.328 185 K HA 0.308 4.628 4.320 0.000 0.000 0.246 185 K C 0.356 176.959 176.600 0.004 0.000 0.955 185 K CA -0.434 55.848 56.287 -0.007 0.000 0.817 185 K CB 1.813 34.313 32.500 0.000 0.000 1.208 185 K HN 0.534 nan 8.250 nan 0.000 0.432 186 V N 2.637 122.548 119.914 -0.006 0.000 2.233 186 V HA -0.370 3.750 4.120 0.000 0.000 0.252 186 V C 1.404 177.528 176.094 0.050 0.000 1.063 186 V CA 2.649 64.953 62.300 0.005 0.000 1.032 186 V CB -0.548 31.276 31.823 0.001 0.000 0.645 186 V HN 0.795 nan 8.190 nan 0.000 0.446 187 D N -0.160 120.273 120.400 0.055 0.000 2.133 187 D HA -0.198 4.442 4.640 0.000 0.000 0.192 187 D C 1.890 178.225 176.300 0.059 0.000 1.001 187 D CA 1.698 55.738 54.000 0.067 0.000 0.844 187 D CB -0.467 40.363 40.800 0.050 0.000 0.944 187 D HN 0.492 nan 8.370 nan 0.000 0.447 188 D N 0.039 120.463 120.400 0.040 0.000 2.106 188 D HA -0.159 4.481 4.640 0.000 0.000 0.191 188 D C 2.066 178.401 176.300 0.058 0.000 0.997 188 D CA 1.635 55.657 54.000 0.035 0.000 0.834 188 D CB -0.611 40.197 40.800 0.014 0.000 0.956 188 D HN 0.219 nan 8.370 nan 0.000 0.448 189 A N 0.757 123.619 122.820 0.070 0.000 1.908 189 A HA -0.169 4.151 4.320 0.000 0.000 0.218 189 A C 2.434 180.082 177.584 0.108 0.000 1.181 189 A CA 1.064 53.157 52.037 0.094 0.000 0.627 189 A CB -0.810 18.238 19.000 0.081 0.000 0.818 189 A HN 0.230 nan 8.150 nan 0.000 0.445 190 I N -0.853 119.796 120.570 0.133 0.000 2.208 190 I HA -0.296 3.874 4.170 0.000 0.000 0.245 190 I C 2.602 178.814 176.117 0.158 0.000 1.097 190 I CA 1.996 63.440 61.300 0.241 0.000 1.363 190 I CB -0.354 37.786 38.000 0.233 0.000 1.051 190 I HN 0.534 nan 8.210 nan 0.000 0.413 191 E N 1.164 121.413 120.200 0.081 0.000 2.015 191 E HA -0.223 4.128 4.350 0.000 0.000 0.191 191 E C 2.395 179.023 176.600 0.047 0.000 0.991 191 E CA 0.904 57.327 56.400 0.038 0.000 0.802 191 E CB -0.069 29.647 29.700 0.026 0.000 0.759 191 E HN 0.384 nan 8.360 nan 0.000 0.447 192 L N 0.438 121.697 121.223 0.060 0.000 2.089 192 L HA -0.271 4.069 4.340 0.000 0.000 0.213 192 L C 2.375 179.280 176.870 0.058 0.000 1.079 192 L CA 1.544 56.420 54.840 0.061 0.000 0.758 192 L CB -0.402 41.709 42.059 0.087 0.000 0.891 192 L HN 0.265 nan 8.230 nan 0.000 0.433 193 A N 0.140 123.009 122.820 0.083 0.000 1.841 193 A HA -0.239 4.081 4.320 0.000 0.000 0.216 193 A C 2.103 179.735 177.584 0.080 0.000 1.199 193 A CA 1.891 53.980 52.037 0.087 0.000 0.621 193 A CB -0.935 18.156 19.000 0.151 0.000 0.835 193 A HN 0.471 nan 8.150 nan 0.000 0.445 194 L N -0.665 120.609 121.223 0.085 0.000 2.042 194 L HA -0.230 4.110 4.340 0.000 0.000 0.210 194 L C 2.602 179.473 176.870 0.001 0.000 1.076 194 L CA 1.490 56.339 54.840 0.015 0.000 0.749 194 L CB -0.538 41.476 42.059 -0.075 0.000 0.893 194 L HN 0.268 nan 8.230 nan 0.000 0.432 195 K N -0.224 120.180 120.400 0.007 0.000 2.032 195 K HA -0.123 4.197 4.320 0.000 0.000 0.209 195 K C 2.132 178.734 176.600 0.003 0.000 1.048 195 K CA 1.872 58.161 56.287 0.003 0.000 0.927 195 K CB -0.831 31.675 32.500 0.009 0.000 0.712 195 K HN 0.340 nan 8.250 nan 0.000 0.441 196 T N 2.620 117.179 114.554 0.008 0.000 2.674 196 T HA -0.096 4.254 4.350 0.000 0.000 0.265 196 T C 2.146 176.842 174.700 -0.007 0.000 1.039 196 T CA 1.093 63.193 62.100 -0.001 0.000 1.150 196 T CB -0.331 68.534 68.868 -0.005 0.000 0.864 196 T HN 0.086 nan 8.240 nan 0.000 0.427 197 L N 0.849 122.070 121.223 -0.003 0.000 2.013 197 L HA -0.176 4.164 4.340 0.000 0.000 0.212 197 L C 2.925 179.788 176.870 -0.011 0.000 1.073 197 L CA 1.316 56.151 54.840 -0.008 0.000 0.753 197 L CB -0.738 41.322 42.059 0.001 0.000 0.890 197 L HN 0.283 nan 8.230 nan 0.000 0.432 198 S N -0.277 115.417 115.700 -0.009 0.000 2.380 198 S HA -0.250 4.220 4.470 0.000 0.000 0.229 198 S C 1.882 176.476 174.600 -0.010 0.000 1.043 198 S CA 1.699 59.892 58.200 -0.011 0.000 1.038 198 S CB -0.092 63.101 63.200 -0.011 0.000 0.872 198 S HN 0.362 nan 8.310 nan 0.000 0.456 199 K N 0.562 120.957 120.400 -0.009 0.000 2.418 199 K HA 0.045 4.365 4.320 0.000 0.000 0.195 199 K C 1.054 177.648 176.600 -0.011 0.000 1.035 199 K CA 0.820 57.102 56.287 -0.008 0.000 1.003 199 K CB 0.172 32.669 32.500 -0.006 0.000 0.793 199 K HN 0.599 nan 8.250 nan 0.000 0.494 203 D N 1.001 121.395 120.400 -0.011 0.000 2.363 203 D HA 0.064 4.704 4.640 0.000 0.000 0.220 203 D C 1.479 177.774 176.300 -0.009 0.000 0.994 203 D CA 0.756 54.751 54.000 -0.007 0.000 0.890 203 D CB 0.526 41.325 40.800 -0.002 0.000 0.906 203 D HN 0.334 nan 8.370 nan 0.000 0.530 204 S N 0.045 115.738 115.700 -0.013 0.000 2.400 204 S HA 0.167 4.637 4.470 0.000 0.000 0.170 204 S C 0.470 175.063 174.600 -0.013 0.000 0.917 204 S CA -0.123 58.069 58.200 -0.015 0.000 1.028 204 S CB 0.608 63.795 63.200 -0.020 0.000 0.810 204 S HN 0.076 nan 8.310 nan 0.000 0.504 205 L N 2.923 124.140 121.223 -0.011 0.000 2.492 205 L HA 0.419 4.759 4.340 0.000 0.000 0.258 205 L C -0.520 176.347 176.870 -0.006 0.000 1.028 205 L CA -0.060 54.770 54.840 -0.016 0.000 0.900 205 L CB 0.792 42.840 42.059 -0.018 0.000 1.191 205 L HN 0.438 nan 8.230 nan 0.000 0.459 206 T N -0.632 113.914 114.554 -0.013 0.000 2.927 206 T HA 0.269 4.619 4.350 0.000 0.000 0.281 206 T C 1.196 175.889 174.700 -0.010 0.000 0.998 206 T CA 0.035 62.148 62.100 0.021 0.000 1.019 206 T CB 0.775 69.641 68.868 -0.002 0.000 1.061 206 T HN 0.474 nan 8.240 nan 0.000 0.518 207 Y N 1.132 121.412 120.300 -0.033 0.000 2.207 207 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 207 Y C 1.874 177.764 175.900 -0.017 0.000 1.156 207 Y CA 1.582 59.663 58.100 -0.033 0.000 1.182 207 Y CB -1.142 37.303 38.460 -0.025 0.000 0.979 207 Y HN 0.696 nan 8.280 nan 0.000 0.521 208 D N 0.812 120.443 120.400 -1.282 0.000 2.403 208 D HA -0.176 4.464 4.640 0.000 0.000 0.227 208 D C 1.017 177.104 176.300 -0.355 0.000 0.995 208 D CA 0.773 54.246 54.000 -0.879 0.000 0.928 208 D CB -0.369 39.929 40.800 -0.836 0.000 0.887 208 D HN 0.540 nan 8.370 nan 0.000 0.529 209 R N -0.428 119.926 120.500 -0.244 0.000 2.577 209 R HA 0.409 4.749 4.340 0.000 0.000 0.344 209 R C -0.058 176.194 176.300 -0.079 0.000 1.037 209 R CA -0.210 55.812 56.100 -0.130 0.000 1.102 209 R CB 0.871 31.110 30.300 -0.102 0.000 1.313 209 R HN 0.106 nan 8.270 nan 0.000 0.561 210 L N -0.084 121.098 121.223 -0.069 0.000 2.309 210 L HA 0.514 4.854 4.340 0.000 0.000 0.261 210 L C -0.525 176.353 176.870 0.013 0.000 1.021 210 L CA -0.875 53.957 54.840 -0.014 0.000 0.823 210 L CB 2.439 44.499 42.059 0.001 0.000 1.366 210 L HN -0.038 nan 8.230 nan 0.000 0.423 211 E N 0.849 121.075 120.200 0.043 0.000 2.278 211 E HA 0.439 4.789 4.350 0.000 0.000 0.272 211 E C -1.830 174.831 176.600 0.101 0.000 0.890 211 E CA -0.457 55.970 56.400 0.046 0.000 0.770 211 E CB 2.934 32.618 29.700 -0.026 0.000 1.212 211 E HN 0.194 nan 8.360 nan 0.000 0.415 212 F N 1.597 121.460 119.950 -0.144 0.000 2.577 212 F HA 0.783 5.310 4.527 0.000 0.000 0.318 212 F C -0.999 174.671 175.800 -0.218 0.000 1.065 212 F CA -0.493 57.319 58.000 -0.313 0.000 0.929 212 F CB 1.996 40.596 39.000 -0.667 0.000 1.237 212 F HN 0.531 nan 8.300 nan 0.000 0.468 213 A N 1.550 124.023 122.820 -0.577 0.000 2.566 213 A HA 0.682 5.002 4.320 0.000 0.000 0.297 213 A C -1.264 176.183 177.584 -0.228 0.000 1.059 213 A CA -0.352 51.586 52.037 -0.164 0.000 0.691 213 A CB 1.338 20.270 19.000 -0.112 0.000 1.282 213 A HN 0.859 nan 8.150 nan 0.000 0.401 214 T N -0.718 113.886 114.554 0.084 0.000 2.886 214 T HA 0.724 5.074 4.350 0.000 0.000 0.292 214 T C -0.762 173.945 174.700 0.011 0.000 1.012 214 T CA -0.378 61.751 62.100 0.048 0.000 0.982 214 T CB 1.064 70.071 68.868 0.232 0.000 1.018 214 T HN 0.530 nan 8.240 nan 0.000 0.451 215 I N 3.115 123.691 120.570 0.011 0.000 2.388 215 I HA 0.433 4.603 4.170 0.000 0.000 0.281 215 I C 0.657 176.833 176.117 0.099 0.000 1.046 215 I CA -0.642 60.704 61.300 0.077 0.000 1.187 215 I CB 0.725 38.834 38.000 0.183 0.000 1.351 215 I HN 0.540 nan 8.210 nan 0.000 0.472 216 R N 2.890 123.455 120.500 0.109 0.000 3.378 216 R HA 0.771 5.111 4.340 0.000 0.000 0.224 216 R C 0.573 176.979 176.300 0.177 0.000 1.689 216 R CA -0.320 55.851 56.100 0.119 0.000 0.985 216 R CB 0.929 31.282 30.300 0.087 0.000 1.957 216 R HN 0.521 nan 8.270 nan 0.000 0.541 217 A N -0.131 122.703 122.820 0.024 0.000 1.964 217 A HA 0.072 4.392 4.320 0.000 0.000 0.198 217 A C 1.059 178.646 177.584 0.004 0.000 1.599 217 A CA 0.179 52.225 52.037 0.016 0.000 0.968 217 A CB -0.318 18.693 19.000 0.020 0.000 1.029 217 A HN 0.725 nan 8.150 nan 0.000 0.508 218 N N 0.494 119.192 118.700 -0.002 0.000 2.523 218 N HA 0.039 4.779 4.740 0.000 0.000 0.208 218 N C 0.540 176.037 175.510 -0.022 0.000 1.313 218 N CA 0.768 53.811 53.050 -0.012 0.000 0.853 218 N CB -0.152 38.326 38.487 -0.016 0.000 1.090 218 N HN 0.574 nan 8.380 nan 0.000 0.463 219 E N -0.505 119.683 120.200 -0.019 0.000 3.228 219 E HA -0.347 4.003 4.350 0.000 0.000 0.299 219 E C -1.159 175.422 176.600 -0.032 0.000 1.446 219 E CA 1.491 57.878 56.400 -0.021 0.000 1.835 219 E CB -0.618 29.084 29.700 0.003 0.000 1.933 219 E HN 0.369 nan 8.360 nan 0.000 0.511 220 Y N 0.063 120.370 120.300 0.011 0.000 2.452 220 Y HA 0.247 4.797 4.550 0.000 0.000 0.323 220 Y C -1.521 174.416 175.900 0.061 0.000 1.244 220 Y CA -0.810 57.308 58.100 0.031 0.000 1.158 220 Y CB 0.999 39.469 38.460 0.017 0.000 1.332 220 Y HN 0.380 nan 8.280 nan 0.000 0.456 221 Q N 5.678 125.255 119.800 -0.373 0.000 2.290 221 Q HA 0.347 4.687 4.340 0.000 0.000 0.259 221 Q C -1.331 174.176 176.000 -0.822 0.000 0.941 221 Q CA -0.836 54.732 55.803 -0.393 0.000 0.912 221 Q CB 2.136 30.793 28.738 -0.136 0.000 1.244 221 Q HN 0.462 nan 8.270 nan 0.000 0.441 222 K N 4.188 124.274 120.400 -0.524 0.000 2.535 222 K HA 0.402 4.722 4.320 0.000 0.000 0.253 222 K C -1.088 175.510 176.600 -0.003 0.000 0.953 222 K CA -0.383 55.657 56.287 -0.412 0.000 0.863 222 K CB 0.848 33.108 32.500 -0.401 0.000 1.111 222 K HN 0.598 nan 8.250 nan 0.000 0.431 223 I N 6.396 126.983 120.570 0.030 0.000 2.361 223 I HA 0.195 4.365 4.170 0.000 0.000 0.282 223 I C -0.213 176.062 176.117 0.264 0.000 1.075 223 I CA -0.773 60.631 61.300 0.174 0.000 1.205 223 I CB 0.168 38.209 38.000 0.067 0.000 1.406 223 I HN 0.548 nan 8.210 nan 0.000 0.481 224 F N 5.115 125.103 119.950 0.063 0.000 2.637 224 F HA -0.109 4.418 4.527 0.000 0.000 0.372 224 F C 1.183 177.027 175.800 0.073 0.000 1.107 224 F CA 0.192 58.248 58.000 0.092 0.000 1.325 224 F CB 0.239 39.334 39.000 0.158 0.000 1.016 224 F HN 0.395 nan 8.300 nan 0.000 0.593 225 K N 4.388 124.915 120.400 0.211 0.000 2.090 225 K HA 0.209 4.529 4.320 0.000 0.000 0.249 225 K C -1.821 174.881 176.600 0.171 0.000 0.995 225 K CA -1.578 54.796 56.287 0.145 0.000 0.914 225 K CB 0.445 32.994 32.500 0.082 0.000 1.057 225 K HN 0.166 nan 8.250 nan 0.000 0.462 226 P HA -0.299 nan 4.420 nan 0.000 0.218 226 P C 1.348 178.746 177.300 0.164 0.000 1.165 226 P CA 1.564 64.806 63.100 0.237 0.000 0.922 226 P CB 0.211 32.056 31.700 0.242 0.000 0.794 227 Q N 0.032 119.864 119.800 0.053 0.000 2.135 227 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 227 Q C 1.945 177.944 176.000 -0.001 0.000 0.981 227 Q CA 1.792 57.569 55.803 -0.044 0.000 0.856 227 Q CB -0.792 27.924 28.738 -0.037 0.000 0.902 227 Q HN 0.349 nan 8.270 nan 0.000 0.425 228 E N -0.456 119.789 120.200 0.075 0.000 2.153 228 E HA -0.147 4.203 4.350 0.000 0.000 0.194 228 E C 1.936 178.670 176.600 0.223 0.000 0.988 228 E CA 1.166 57.645 56.400 0.130 0.000 0.811 228 E CB -0.106 29.663 29.700 0.116 0.000 0.746 228 E HN 0.467 nan 8.360 nan 0.000 0.466 229 I N 1.065 121.755 120.570 0.199 0.000 2.333 229 I HA -0.210 3.960 4.170 0.000 0.000 0.246 229 I C 2.587 178.717 176.117 0.022 0.000 1.106 229 I CA 0.842 62.194 61.300 0.087 0.000 1.411 229 I CB -0.147 37.926 38.000 0.122 0.000 1.082 229 I HN -0.013 nan 8.210 nan 0.000 0.420 230 K N 0.929 121.329 120.400 -0.001 0.000 2.103 230 K HA -0.225 4.095 4.320 0.000 0.000 0.207 230 K C 1.491 178.032 176.600 -0.099 0.000 1.048 230 K CA 1.789 57.990 56.287 -0.144 0.000 0.930 230 K CB 0.043 32.233 32.500 -0.516 0.000 0.716 230 K HN 0.248 nan 8.250 nan 0.000 0.444 231 D N 0.752 121.116 120.400 -0.061 0.000 2.092 231 D HA -0.165 4.475 4.640 0.000 0.000 0.203 231 D C 1.792 178.073 176.300 -0.031 0.000 0.978 231 D CA 0.965 54.941 54.000 -0.039 0.000 0.861 231 D CB -0.485 40.308 40.800 -0.013 0.000 1.005 231 D HN 0.165 nan 8.370 nan 0.000 0.450 232 I N 0.608 121.171 120.570 -0.012 0.000 2.367 232 I HA -0.258 3.912 4.170 0.000 0.000 0.256 232 I C 1.879 177.934 176.117 -0.104 0.000 1.132 232 I CA 0.955 62.226 61.300 -0.047 0.000 1.397 232 I CB -0.081 37.874 38.000 -0.075 0.000 1.074 232 I HN -0.049 nan 8.210 nan 0.000 0.435 233 L N -0.729 120.433 121.223 -0.102 0.000 2.109 233 L HA -0.073 4.267 4.340 0.000 0.000 0.207 233 L C 2.364 179.202 176.870 -0.055 0.000 1.086 233 L CA 1.430 56.216 54.840 -0.090 0.000 0.760 233 L CB -0.502 41.526 42.059 -0.052 0.000 0.910 233 L HN 0.142 nan 8.230 nan 0.000 0.437 234 V N -0.767 119.120 119.914 -0.045 0.000 2.379 234 V HA -0.182 3.938 4.120 0.000 0.000 0.245 234 V C 2.546 178.622 176.094 -0.029 0.000 1.044 234 V CA 1.110 63.390 62.300 -0.034 0.000 1.036 234 V CB -0.667 31.135 31.823 -0.035 0.000 0.664 234 V HN 0.335 nan 8.190 nan 0.000 0.453 235 K N 1.188 121.570 120.400 -0.030 0.000 1.991 235 K HA -0.161 4.159 4.320 0.000 0.000 0.212 235 K C 2.191 178.778 176.600 -0.022 0.000 1.049 235 K CA 2.106 58.380 56.287 -0.021 0.000 0.932 235 K CB -1.714 30.778 32.500 -0.013 0.000 0.717 235 K HN 0.668 nan 8.250 nan 0.000 0.441 236 T N -1.327 113.207 114.554 -0.034 0.000 3.139 236 T HA 0.073 4.423 4.350 0.000 0.000 0.267 236 T C 1.056 175.741 174.700 -0.025 0.000 1.164 236 T CA 0.787 62.868 62.100 -0.032 0.000 1.075 236 T CB -0.766 68.070 68.868 -0.052 0.000 0.904 236 T HN 0.457 nan 8.240 nan 0.000 0.540 237 G N 0.994 109.780 108.800 -0.023 0.000 2.291 237 G HA2 -0.173 3.787 3.960 0.000 0.000 0.271 237 G HA3 -0.173 3.787 3.960 0.000 0.000 0.271 237 G C 0.293 175.183 174.900 -0.017 0.000 1.099 237 G CA 0.153 45.243 45.100 -0.017 0.000 0.919 237 G HN 0.648 nan 8.290 nan 0.000 0.496 238 I N -0.424 120.133 120.570 -0.021 0.000 4.541 238 I HA 0.059 4.229 4.170 0.000 0.000 0.337 238 I C 1.373 177.483 176.117 -0.012 0.000 1.338 238 I CA 0.126 61.416 61.300 -0.018 0.000 1.244 238 I CB 0.067 38.051 38.000 -0.026 0.000 1.417 238 I HN 0.283 nan 8.210 nan 0.000 0.501 239 T N 0.000 114.545 114.554 -0.014 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 239 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658