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_P 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 0.000 174.982 174.900 0.137 0.000 0.946 4 G CA 0.000 45.142 45.100 0.070 0.000 0.502 5 S N -0.492 115.287 115.700 0.132 0.000 2.492 5 S HA 0.078 4.548 4.470 -0.000 0.000 0.218 5 S C 1.970 176.691 174.600 0.202 0.000 1.016 5 S CA 0.542 58.874 58.200 0.220 0.000 0.916 5 S CB 0.111 63.386 63.200 0.125 0.000 0.791 5 S HN 0.545 nan 8.310 nan 0.000 0.513 6 R N 2.098 122.646 120.500 0.081 0.000 2.226 6 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 6 R C 2.278 178.556 176.300 -0.037 0.000 1.161 6 R CA 1.085 57.202 56.100 0.027 0.000 0.997 6 R CB -0.252 30.050 30.300 0.003 0.000 0.870 6 R HN 0.321 nan 8.270 nan 0.000 0.465 7 R N -0.386 120.032 120.500 -0.138 0.000 2.152 7 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 7 R C 0.582 176.551 176.300 -0.553 0.000 1.117 7 R CA 1.527 57.372 56.100 -0.424 0.000 0.981 7 R CB 0.023 29.900 30.300 -0.706 0.000 0.870 7 R HN 0.345 nan 8.270 nan 0.000 0.451 8 Y N -1.109 119.188 120.300 -0.005 0.000 2.531 8 Y HA 0.247 4.796 4.550 -0.000 0.000 0.249 8 Y C -0.284 175.612 175.900 -0.006 0.000 1.168 8 Y CA -1.054 57.042 58.100 -0.006 0.000 1.226 8 Y CB 0.230 38.686 38.460 -0.006 0.000 1.177 8 Y HN -0.102 nan 8.280 nan 0.000 0.527 9 D N 0.241 120.700 120.400 0.098 0.000 2.336 9 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 9 D C 0.808 177.126 176.300 0.030 0.000 1.213 9 D CA 0.326 54.364 54.000 0.063 0.000 0.870 9 D CB 1.271 42.097 40.800 0.045 0.000 1.076 9 D HN 0.060 nan 8.370 nan 0.000 0.483 10 S N 3.239 118.959 115.700 0.032 0.000 2.481 10 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 10 S C 0.536 175.140 174.600 0.007 0.000 0.996 10 S CA 0.048 58.257 58.200 0.015 0.000 0.942 10 S CB -0.193 63.022 63.200 0.026 0.000 0.768 10 S HN 0.662 nan 8.310 nan 0.000 0.520 11 R N 0.837 121.346 120.500 0.015 0.000 3.267 11 R HA -0.136 4.204 4.340 -0.000 0.000 0.254 11 R C 0.987 177.300 176.300 0.021 0.000 0.993 11 R CA 0.758 56.867 56.100 0.015 0.000 0.670 11 R CB -2.812 27.497 30.300 0.015 0.000 1.125 11 R HN 0.626 nan 8.270 nan 0.000 0.434 12 T N -3.549 111.016 114.554 0.020 0.000 2.969 12 T HA -0.182 4.168 4.350 -0.000 0.000 0.271 12 T C 1.069 175.772 174.700 0.006 0.000 1.127 12 T CA 1.397 63.512 62.100 0.024 0.000 1.102 12 T CB -0.263 68.620 68.868 0.024 0.000 0.855 12 T HN 0.600 nan 8.240 nan 0.000 0.536 13 T N -2.490 112.053 114.554 -0.019 0.000 2.942 13 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 13 T C -0.355 174.264 174.700 -0.134 0.000 1.044 13 T CA -0.735 61.316 62.100 -0.082 0.000 1.023 13 T CB 2.089 70.898 68.868 -0.097 0.000 1.123 13 T HN 0.282 nan 8.240 nan 0.000 0.512 14 Y N -1.001 119.194 120.300 -0.176 0.000 2.917 14 Y HA 0.109 4.659 4.550 -0.000 0.000 0.464 14 Y C -1.070 174.745 175.900 -0.143 0.000 1.230 14 Y CA -0.428 57.605 58.100 -0.111 0.000 2.391 14 Y CB -1.075 37.352 38.460 -0.054 0.000 1.369 14 Y HN 0.853 nan 8.280 nan 0.000 0.632 15 F N -0.025 119.924 119.950 -0.001 0.000 2.631 15 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 15 F C -0.160 175.534 175.800 -0.177 0.000 1.097 15 F CA -0.657 57.272 58.000 -0.118 0.000 0.952 15 F CB 1.901 40.856 39.000 -0.074 0.000 1.307 15 F HN 0.283 nan 8.300 nan 0.000 0.450 16 S N 1.163 116.743 115.700 -0.200 0.000 2.672 16 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 16 S C -2.296 172.283 174.600 -0.035 0.000 1.207 16 S CA -1.246 56.770 58.200 -0.307 0.000 1.002 16 S CB 1.812 64.630 63.200 -0.635 0.000 0.998 16 S HN 0.361 nan 8.310 nan 0.000 0.542 17 P HA -0.062 nan 4.420 nan 0.000 0.220 17 P C 0.382 177.662 177.300 -0.034 0.000 1.144 17 P CA 1.111 64.224 63.100 0.022 0.000 0.800 17 P CB -0.021 31.710 31.700 0.052 0.000 0.772 18 E N -1.990 118.177 120.200 -0.054 0.000 2.479 18 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 18 E C 1.673 178.198 176.600 -0.125 0.000 1.049 18 E CA 0.646 57.002 56.400 -0.073 0.000 0.870 18 E CB -0.758 28.912 29.700 -0.051 0.000 0.944 18 E HN 0.135 nan 8.360 nan 0.000 0.492 19 G N 0.637 109.335 108.800 -0.170 0.000 2.328 19 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.256 19 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.256 19 G C 0.770 175.602 174.900 -0.113 0.000 1.014 19 G CA 0.182 45.098 45.100 -0.307 0.000 0.620 19 G HN 0.637 nan 8.290 nan 0.000 0.530 20 A N 0.323 123.138 122.820 -0.009 0.000 2.521 20 A HA 0.568 4.888 4.320 -0.000 0.000 0.237 20 A C 1.737 179.314 177.584 -0.011 0.000 1.087 20 A CA 0.713 52.746 52.037 -0.007 0.000 0.777 20 A CB 0.096 19.095 19.000 -0.001 0.000 1.035 20 A HN 1.336 nan 8.150 nan 0.000 0.510 21 V N 0.979 120.845 119.914 -0.080 0.000 3.342 21 V HA -0.282 3.838 4.120 -0.000 0.000 0.222 21 V C 1.789 177.960 176.094 0.128 0.000 0.775 21 V CA 1.984 64.241 62.300 -0.072 0.000 1.066 21 V CB -1.479 30.166 31.823 -0.296 0.000 0.978 21 V HN 0.943 nan 8.190 nan 0.000 0.420 22 Y N 0.127 120.281 120.300 -0.244 0.000 1.987 22 Y HA -0.377 4.173 4.550 -0.000 0.000 0.222 22 Y C 2.707 178.134 175.900 -0.790 0.000 1.222 22 Y CA 2.499 60.251 58.100 -0.581 0.000 1.007 22 Y CB -1.223 36.994 38.460 -0.405 0.000 0.811 22 Y HN 0.396 nan 8.280 nan 0.000 0.530 23 Q N -0.314 119.360 119.800 -0.211 0.000 2.152 23 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 23 Q C 2.533 178.494 176.000 -0.064 0.000 0.985 23 Q CA 1.729 57.472 55.803 -0.100 0.000 0.863 23 Q CB -0.911 27.832 28.738 0.008 0.000 0.904 23 Q HN 0.486 nan 8.270 nan 0.000 0.422 24 V N 1.652 121.521 119.914 -0.075 0.000 2.295 24 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 24 V C 2.315 178.396 176.094 -0.022 0.000 1.049 24 V CA 1.754 64.039 62.300 -0.026 0.000 1.024 24 V CB -0.458 31.350 31.823 -0.025 0.000 0.648 24 V HN 0.301 nan 8.190 nan 0.000 0.447 25 E N -0.252 119.894 120.200 -0.089 0.000 2.023 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 25 E C 2.221 178.890 176.600 0.116 0.000 1.003 25 E CA 1.725 58.108 56.400 -0.030 0.000 0.809 25 E CB -0.616 29.021 29.700 -0.104 0.000 0.755 25 E HN 0.666 nan 8.360 nan 0.000 0.449 26 Y N 0.807 121.149 120.300 0.071 0.000 2.207 26 Y HA -0.101 4.449 4.550 -0.000 0.000 0.287 26 Y C 2.497 178.424 175.900 0.045 0.000 1.156 26 Y CA 0.384 58.521 58.100 0.062 0.000 1.182 26 Y CB -1.479 37.022 38.460 0.069 0.000 0.979 26 Y HN 0.031 nan 8.280 nan 0.000 0.521 27 A N 0.326 123.253 122.820 0.178 0.000 1.883 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 27 A C 2.439 180.067 177.584 0.073 0.000 1.186 27 A CA 1.730 53.829 52.037 0.103 0.000 0.624 27 A CB -1.202 17.837 19.000 0.066 0.000 0.822 27 A HN 0.450 nan 8.150 nan 0.000 0.444 28 L N -0.923 120.337 121.223 0.062 0.000 2.042 28 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 28 L C 2.690 179.569 176.870 0.014 0.000 1.076 28 L CA 1.815 56.671 54.840 0.027 0.000 0.749 28 L CB -0.460 41.615 42.059 0.026 0.000 0.893 28 L HN 0.517 nan 8.230 nan 0.000 0.432 29 E N -0.219 120.019 120.200 0.064 0.000 2.097 29 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 29 E C 2.271 178.884 176.600 0.023 0.000 1.000 29 E CA 1.828 58.253 56.400 0.043 0.000 0.804 29 E CB -0.249 29.530 29.700 0.131 0.000 0.740 29 E HN 0.293 nan 8.360 nan 0.000 0.454 30 S N -0.721 115.034 115.700 0.093 0.000 2.356 30 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 30 S C 1.948 176.588 174.600 0.066 0.000 1.032 30 S CA 1.356 59.639 58.200 0.138 0.000 1.005 30 S CB -0.416 62.842 63.200 0.095 0.000 0.867 30 S HN 0.419 nan 8.310 nan 0.000 0.449 31 I N 2.278 122.844 120.570 -0.006 0.000 2.454 31 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 31 I C 2.527 178.582 176.117 -0.103 0.000 1.156 31 I CA 1.257 62.528 61.300 -0.048 0.000 1.433 31 I CB -0.626 37.337 38.000 -0.061 0.000 1.082 31 I HN 0.449 nan 8.210 nan 0.000 0.432 32 S N -0.021 115.560 115.700 -0.198 0.000 2.500 32 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 32 S C 1.543 175.920 174.600 -0.372 0.000 0.989 32 S CA 0.873 58.891 58.200 -0.303 0.000 0.951 32 S CB -0.522 62.441 63.200 -0.395 0.000 0.759 32 S HN 0.522 nan 8.310 nan 0.000 0.523 33 H N 0.668 119.725 119.070 -0.020 0.000 2.594 33 H HA 0.569 5.125 4.556 -0.000 0.000 0.279 33 H C 0.790 176.102 175.328 -0.026 0.000 1.042 33 H CA 0.236 56.271 56.048 -0.021 0.000 1.177 33 H CB -0.045 29.706 29.762 -0.017 0.000 1.524 33 H HN 0.544 nan 8.280 nan 0.000 0.537 34 A N 0.930 123.770 122.820 0.033 0.000 2.316 34 A HA 0.522 4.842 4.320 -0.000 0.000 0.284 34 A C 0.995 178.570 177.584 -0.015 0.000 1.115 34 A CA 0.001 52.043 52.037 0.008 0.000 0.812 34 A CB 0.247 19.235 19.000 -0.019 0.000 1.064 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 1.172 109.963 108.800 -0.015 0.000 2.349 35 G HA2 0.320 4.280 3.960 -0.000 0.000 0.232 35 G HA3 0.320 4.280 3.960 -0.000 0.000 0.232 35 G C 0.297 175.173 174.900 -0.040 0.000 1.240 35 G CA 0.419 45.505 45.100 -0.024 0.000 0.870 35 G HN 0.787 nan 8.290 nan 0.000 0.528 36 T N 1.185 115.714 114.554 -0.041 0.000 2.901 36 T HA 0.494 4.844 4.350 -0.000 0.000 0.301 36 T C 0.563 175.227 174.700 -0.059 0.000 1.012 36 T CA 0.678 62.745 62.100 -0.055 0.000 1.135 36 T CB 1.279 70.116 68.868 -0.051 0.000 0.936 36 T HN 0.957 nan 8.240 nan 0.000 0.539 37 A N 3.701 126.475 122.820 -0.077 0.000 2.356 37 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 37 A C -0.638 176.884 177.584 -0.102 0.000 1.075 37 A CA -0.746 51.240 52.037 -0.084 0.000 0.746 37 A CB 0.743 19.691 19.000 -0.086 0.000 1.221 37 A HN 0.829 nan 8.150 nan 0.000 0.443 38 I N 1.541 122.050 120.570 -0.102 0.000 2.608 38 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 38 I C 0.450 176.490 176.117 -0.129 0.000 1.049 38 I CA -0.664 60.567 61.300 -0.115 0.000 1.063 38 I CB 2.674 40.624 38.000 -0.083 0.000 1.248 38 I HN 0.734 nan 8.210 nan 0.000 0.424 39 G N 6.603 115.325 108.800 -0.131 0.000 2.626 39 G HA2 0.774 4.734 3.960 -0.000 0.000 0.304 39 G HA3 0.774 4.734 3.960 -0.000 0.000 0.304 39 G C -1.084 173.753 174.900 -0.104 0.000 1.385 39 G CA -0.309 44.724 45.100 -0.112 0.000 0.957 39 G HN 0.437 nan 8.290 nan 0.000 0.504 40 I N 2.596 123.115 120.570 -0.085 0.000 2.465 40 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 40 I C -0.270 175.839 176.117 -0.013 0.000 1.014 40 I CA -0.806 60.460 61.300 -0.057 0.000 1.093 40 I CB 2.513 40.514 38.000 0.000 0.000 1.267 40 I HN 0.222 nan 8.210 nan 0.000 0.431 41 M N 5.983 125.595 119.600 0.019 0.000 2.072 41 M HA 0.637 5.117 4.480 -0.000 0.000 0.331 41 M C -0.920 175.466 176.300 0.143 0.000 1.004 41 M CA -0.308 55.025 55.300 0.055 0.000 0.952 41 M CB 1.331 33.966 32.600 0.058 0.000 1.511 41 M HN 0.768 nan 8.290 nan 0.000 0.422 42 A N 3.169 126.012 122.820 0.038 0.000 2.269 42 A HA 0.591 4.911 4.320 -0.000 0.000 0.327 42 A C 1.008 178.575 177.584 -0.029 0.000 1.112 42 A CA 0.015 52.069 52.037 0.028 0.000 0.865 42 A CB 0.592 19.585 19.000 -0.012 0.000 1.227 42 A HN 0.964 nan 8.150 nan 0.000 0.498 43 S N 0.138 115.839 115.700 0.003 0.000 2.387 43 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 43 S C 0.681 175.296 174.600 0.024 0.000 1.035 43 S CA 1.768 59.992 58.200 0.040 0.000 1.014 43 S CB -0.421 62.802 63.200 0.039 0.000 0.836 43 S HN 0.804 nan 8.310 nan 0.000 0.466 44 D N 0.283 120.637 120.400 -0.077 0.000 2.501 44 D HA 0.488 5.128 4.640 -0.000 0.000 0.226 44 D C 0.659 176.702 176.300 -0.428 0.000 1.198 44 D CA 0.213 54.155 54.000 -0.097 0.000 0.830 44 D CB 0.148 40.943 40.800 -0.007 0.000 1.014 44 D HN 0.602 nan 8.370 nan 0.000 0.496 45 G N -0.468 107.807 108.800 -0.874 0.000 2.320 45 G HA2 0.383 4.343 3.960 -0.000 0.000 0.297 45 G HA3 0.383 4.343 3.960 -0.000 0.000 0.297 45 G C -1.842 172.713 174.900 -0.575 0.000 1.344 45 G CA -0.998 43.496 45.100 -1.009 0.000 0.851 45 G HN 0.093 nan 8.290 nan 0.000 0.567 46 I N -0.568 119.824 120.570 -0.297 0.000 2.785 46 I HA 0.683 4.853 4.170 -0.000 0.000 0.302 46 I C -0.409 175.651 176.117 -0.095 0.000 1.069 46 I CA -1.346 59.888 61.300 -0.110 0.000 1.045 46 I CB 2.395 40.406 38.000 0.018 0.000 1.236 46 I HN 0.317 nan 8.210 nan 0.000 0.429 47 V N 5.373 125.217 119.914 -0.117 0.000 2.656 47 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 47 V C -0.509 175.400 176.094 -0.309 0.000 1.051 47 V CA -0.569 61.587 62.300 -0.241 0.000 0.893 47 V CB 2.291 33.994 31.823 -0.200 0.000 0.999 47 V HN 0.431 nan 8.190 nan 0.000 0.426 48 L N 3.957 124.879 121.223 -0.502 0.000 2.376 48 L HA 0.878 5.218 4.340 -0.000 0.000 0.275 48 L C -0.203 176.274 176.870 -0.656 0.000 0.987 48 L CA -0.479 54.110 54.840 -0.417 0.000 0.828 48 L CB 1.865 43.769 42.059 -0.258 0.000 1.249 48 L HN 0.783 nan 8.230 nan 0.000 0.409 49 A N 3.187 125.769 122.820 -0.396 0.000 2.393 49 A HA 0.964 5.284 4.320 -0.000 0.000 0.306 49 A C -0.964 176.576 177.584 -0.074 0.000 1.050 49 A CA -0.331 51.590 52.037 -0.193 0.000 0.724 49 A CB 1.934 20.979 19.000 0.076 0.000 1.248 49 A HN 0.757 nan 8.150 nan 0.000 0.424 50 A N 1.327 124.132 122.820 -0.026 0.000 2.556 50 A HA 0.782 5.102 4.320 -0.000 0.000 0.294 50 A C -0.837 176.738 177.584 -0.016 0.000 1.091 50 A CA -0.471 51.544 52.037 -0.036 0.000 0.704 50 A CB 1.249 20.214 19.000 -0.059 0.000 1.300 50 A HN 0.816 nan 8.150 nan 0.000 0.406 51 E N 0.840 121.024 120.200 -0.026 0.000 2.134 51 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 51 E C -0.474 176.107 176.600 -0.032 0.000 0.959 51 E CA -0.581 55.803 56.400 -0.025 0.000 0.783 51 E CB 0.729 30.414 29.700 -0.025 0.000 1.095 51 E HN 0.532 nan 8.360 nan 0.000 0.399 52 R N 3.542 124.020 120.500 -0.037 0.000 2.404 52 R HA 0.032 4.372 4.340 -0.000 0.000 0.315 52 R C 0.154 176.435 176.300 -0.033 0.000 1.032 52 R CA 0.259 56.335 56.100 -0.039 0.000 0.992 52 R CB 0.473 30.743 30.300 -0.050 0.000 0.959 52 R HN 0.306 nan 8.270 nan 0.000 0.428 53 K N 2.864 123.249 120.400 -0.024 0.000 2.298 53 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 53 K C -0.516 176.073 176.600 -0.018 0.000 1.032 53 K CA -0.339 55.938 56.287 -0.017 0.000 0.958 53 K CB 0.746 33.241 32.500 -0.008 0.000 0.978 53 K HN 0.306 nan 8.250 nan 0.000 0.472 54 V N 2.272 122.174 119.914 -0.019 0.000 3.802 54 V HA -0.270 3.850 4.120 -0.000 0.000 0.508 54 V C -0.168 175.910 176.094 -0.026 0.000 0.682 54 V CA 1.270 63.558 62.300 -0.021 0.000 2.028 54 V CB -1.743 30.071 31.823 -0.014 0.000 2.432 54 V HN 1.091 nan 8.190 nan 0.000 0.510 55 T N 1.712 116.247 114.554 -0.033 0.000 2.865 55 T HA 0.894 5.244 4.350 -0.000 0.000 0.294 55 T C -0.491 174.188 174.700 -0.036 0.000 1.119 55 T CA -0.131 61.945 62.100 -0.041 0.000 1.007 55 T CB 2.404 71.234 68.868 -0.063 0.000 1.225 55 T HN 1.521 nan 8.240 nan 0.000 0.515 56 S N -1.236 114.442 115.700 -0.036 0.000 2.638 56 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 56 S C 0.992 175.576 174.600 -0.028 0.000 1.157 56 S CA -0.244 57.940 58.200 -0.027 0.000 0.826 56 S CB 1.268 64.458 63.200 -0.017 0.000 1.139 56 S HN 0.796 nan 8.310 nan 0.000 0.474 57 T N 2.394 116.937 114.554 -0.018 0.000 2.777 57 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 57 T C 1.531 176.228 174.700 -0.005 0.000 1.040 57 T CA 1.270 63.363 62.100 -0.011 0.000 1.141 57 T CB -0.279 68.587 68.868 -0.003 0.000 0.868 57 T HN 0.371 nan 8.240 nan 0.000 0.444 58 L N 0.335 121.555 121.223 -0.005 0.000 2.240 58 L HA 0.274 4.614 4.340 -0.000 0.000 0.211 58 L C 0.843 177.713 176.870 -0.001 0.000 1.106 58 L CA 0.261 55.101 54.840 -0.000 0.000 0.793 58 L CB -1.379 40.680 42.059 0.001 0.000 0.927 58 L HN 0.283 nan 8.230 nan 0.000 0.446 59 L N 1.274 122.492 121.223 -0.008 0.000 2.628 59 L HA -0.063 4.277 4.340 -0.000 0.000 0.274 59 L C 0.625 177.493 176.870 -0.003 0.000 1.209 59 L CA 0.213 55.048 54.840 -0.008 0.000 0.930 59 L CB -0.082 41.965 42.059 -0.019 0.000 1.183 59 L HN 0.118 nan 8.230 nan 0.000 0.492 60 E N 3.849 124.052 120.200 0.006 0.000 1.985 60 E HA -0.019 4.331 4.350 -0.000 0.000 0.268 60 E C 0.682 177.290 176.600 0.013 0.000 1.219 60 E CA 0.580 56.988 56.400 0.014 0.000 0.942 60 E CB 0.459 30.170 29.700 0.017 0.000 1.045 60 E HN 0.739 nan 8.360 nan 0.000 0.413 61 Q N 2.922 122.730 119.800 0.013 0.000 2.230 61 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 61 Q C 0.026 176.046 176.000 0.033 0.000 0.963 61 Q CA 1.012 56.822 55.803 0.011 0.000 0.866 61 Q CB 0.292 29.026 28.738 -0.006 0.000 0.931 61 Q HN 0.554 nan 8.270 nan 0.000 0.452 62 D N 0.928 121.356 120.400 0.047 0.000 2.387 62 D HA -0.009 4.631 4.640 -0.000 0.000 0.257 62 D C 0.025 176.349 176.300 0.040 0.000 1.198 62 D CA 0.373 54.404 54.000 0.052 0.000 0.945 62 D CB -0.308 40.523 40.800 0.051 0.000 0.907 62 D HN 0.091 nan 8.370 nan 0.000 0.518 63 S N -0.823 114.888 115.700 0.020 0.000 3.610 63 S HA -0.216 4.254 4.470 -0.000 0.000 0.843 63 S C -0.270 174.321 174.600 -0.014 0.000 1.377 63 S CA 0.645 58.850 58.200 0.009 0.000 0.943 63 S CB -0.068 63.132 63.200 0.001 0.000 0.392 63 S HN 0.286 nan 8.310 nan 0.000 0.413 64 T N 2.897 117.432 114.554 -0.033 0.000 3.705 64 T HA 0.462 4.812 4.350 -0.000 0.000 0.342 64 T C 0.074 174.696 174.700 -0.130 0.000 1.043 64 T CA -0.037 61.982 62.100 -0.135 0.000 1.071 64 T CB 1.230 69.988 68.868 -0.184 0.000 1.124 64 T HN 0.773 nan 8.240 nan 0.000 0.467 65 E N 1.343 121.448 120.200 -0.158 0.000 2.676 65 E HA 0.327 4.677 4.350 -0.000 0.000 0.225 65 E C 0.763 177.329 176.600 -0.057 0.000 0.944 65 E CA -0.467 55.912 56.400 -0.035 0.000 1.156 65 E CB 0.540 30.243 29.700 0.005 0.000 1.117 65 E HN 0.385 nan 8.360 nan 0.000 0.523 66 K N -0.126 120.138 120.400 -0.227 0.000 2.603 66 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 66 K C -0.414 176.067 176.600 -0.198 0.000 1.500 66 K CA -0.288 55.919 56.287 -0.132 0.000 1.059 66 K CB 1.008 33.459 32.500 -0.082 0.000 1.416 66 K HN -0.065 nan 8.250 nan 0.000 0.562 67 L N 2.158 123.164 121.223 -0.361 0.000 2.280 67 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 67 L C -1.204 175.417 176.870 -0.414 0.000 1.023 67 L CA -0.395 54.287 54.840 -0.263 0.000 0.819 67 L CB 0.356 42.319 42.059 -0.161 0.000 1.212 67 L HN 0.013 nan 8.230 nan 0.000 0.420 68 Y N 2.104 122.416 120.300 0.021 0.000 2.409 68 Y HA 0.438 4.988 4.550 -0.000 0.000 0.343 68 Y C 0.247 176.154 175.900 0.011 0.000 0.973 68 Y CA -0.926 57.187 58.100 0.022 0.000 1.064 68 Y CB 1.866 40.344 38.460 0.030 0.000 1.207 68 Y HN 0.384 nan 8.280 nan 0.000 0.452 69 K N 3.423 123.930 120.400 0.177 0.000 2.276 69 K HA 0.368 4.688 4.320 -0.000 0.000 0.285 69 K C -0.131 176.526 176.600 0.095 0.000 1.062 69 K CA -0.037 56.313 56.287 0.105 0.000 0.918 69 K CB 0.429 32.977 32.500 0.080 0.000 1.055 69 K HN 0.859 nan 8.250 nan 0.000 0.477 70 L N 2.674 123.936 121.223 0.066 0.000 2.349 70 L HA 0.179 4.519 4.340 -0.000 0.000 0.200 70 L C 1.273 178.162 176.870 0.031 0.000 1.064 70 L CA 0.290 55.151 54.840 0.035 0.000 0.821 70 L CB -0.085 41.984 42.059 0.018 0.000 1.027 70 L HN 0.744 nan 8.230 nan 0.000 0.476 71 N N -1.509 117.214 118.700 0.039 0.000 3.455 71 N HA 0.098 4.838 4.740 -0.000 0.000 0.358 71 N C -0.323 175.218 175.510 0.053 0.000 1.580 71 N CA -0.531 52.541 53.050 0.036 0.000 0.692 71 N CB 1.693 40.193 38.487 0.023 0.000 1.978 71 N HN -0.208 nan 8.380 nan 0.000 0.651 72 D N -0.364 120.072 120.400 0.060 0.000 2.355 72 D HA 0.164 4.804 4.640 -0.000 0.000 0.206 72 D C 0.082 176.435 176.300 0.089 0.000 1.010 72 D CA 0.911 54.956 54.000 0.075 0.000 0.875 72 D CB 0.453 41.300 40.800 0.079 0.000 0.966 72 D HN 0.318 nan 8.370 nan 0.000 0.512 73 K N -0.185 120.270 120.400 0.091 0.000 2.469 73 K HA 0.339 4.659 4.320 -0.000 0.000 0.204 73 K C -0.043 176.631 176.600 0.122 0.000 1.047 73 K CA 0.059 56.422 56.287 0.126 0.000 1.072 73 K CB 1.894 34.489 32.500 0.159 0.000 0.863 73 K HN 0.010 nan 8.250 nan 0.000 0.530 74 I N 0.656 121.281 120.570 0.091 0.000 2.722 74 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 74 I C -1.183 174.986 176.117 0.086 0.000 1.161 74 I CA -1.025 60.333 61.300 0.096 0.000 1.032 74 I CB 2.263 40.302 38.000 0.066 0.000 1.244 74 I HN -0.099 nan 8.210 nan 0.000 0.421 75 A N 4.540 127.420 122.820 0.101 0.000 2.594 75 A HA 0.925 5.245 4.320 -0.000 0.000 0.291 75 A C -1.293 176.339 177.584 0.080 0.000 1.105 75 A CA -0.652 51.433 52.037 0.080 0.000 0.694 75 A CB 2.100 21.132 19.000 0.054 0.000 1.291 75 A HN 0.684 nan 8.150 nan 0.000 0.410 76 V N -2.463 117.488 119.914 0.063 0.000 3.040 76 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 76 V C -0.081 176.061 176.094 0.081 0.000 1.115 76 V CA -0.431 61.884 62.300 0.026 0.000 0.998 76 V CB 1.360 33.133 31.823 -0.084 0.000 1.042 76 V HN 2.170 nan 8.190 nan 0.000 0.433 77 A N 2.472 125.324 122.820 0.053 0.000 2.331 77 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 77 A C -0.513 177.109 177.584 0.062 0.000 1.138 77 A CA -0.667 51.387 52.037 0.027 0.000 0.790 77 A CB 1.455 20.428 19.000 -0.044 0.000 1.206 77 A HN 1.385 nan 8.150 nan 0.000 0.470 78 V N 0.487 120.439 119.914 0.063 0.000 2.713 78 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 78 V C 0.404 176.441 176.094 -0.096 0.000 1.052 78 V CA -0.225 62.054 62.300 -0.034 0.000 0.967 78 V CB 1.554 33.435 31.823 0.096 0.000 1.019 78 V HN 1.416 nan 8.190 nan 0.000 0.459 79 A N 1.847 124.559 122.820 -0.181 0.000 2.547 79 A HA 0.895 5.215 4.320 -0.000 0.000 0.279 79 A C 0.049 177.549 177.584 -0.140 0.000 1.088 79 A CA 0.279 52.239 52.037 -0.129 0.000 0.796 79 A CB 0.997 19.921 19.000 -0.127 0.000 1.308 79 A HN 2.003 nan 8.150 nan 0.000 0.415 80 G N 0.709 109.459 108.800 -0.083 0.000 2.247 80 G HA2 0.316 4.276 3.960 -0.000 0.000 0.229 80 G HA3 0.316 4.276 3.960 -0.000 0.000 0.229 80 G C -1.346 173.536 174.900 -0.030 0.000 1.345 80 G CA -0.846 44.217 45.100 -0.060 0.000 1.100 80 G HN 0.922 nan 8.290 nan 0.000 0.473 81 L N 2.490 123.702 121.223 -0.019 0.000 2.456 81 L HA 0.267 4.607 4.340 -0.000 0.000 0.277 81 L C 2.164 179.043 176.870 0.015 0.000 1.124 81 L CA 0.902 55.746 54.840 0.006 0.000 0.880 81 L CB -0.384 41.684 42.059 0.015 0.000 1.192 81 L HN 0.766 nan 8.230 nan 0.000 0.463 82 T N 2.793 117.368 114.554 0.035 0.000 2.635 82 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 82 T C 1.940 176.668 174.700 0.047 0.000 1.040 82 T CA 1.867 64.008 62.100 0.067 0.000 1.156 82 T CB 0.164 69.092 68.868 0.098 0.000 0.863 82 T HN 0.753 nan 8.240 nan 0.000 0.430 83 A N 2.052 124.897 122.820 0.042 0.000 1.884 83 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 83 A C 2.106 179.722 177.584 0.054 0.000 1.197 83 A CA 2.354 54.414 52.037 0.038 0.000 0.637 83 A CB -1.016 18.004 19.000 0.033 0.000 0.827 83 A HN 0.425 nan 8.150 nan 0.000 0.450 84 D N -0.281 120.164 120.400 0.075 0.000 2.104 84 D HA -0.041 4.599 4.640 -0.000 0.000 0.194 84 D C 2.276 178.665 176.300 0.148 0.000 0.994 84 D CA 1.661 55.762 54.000 0.168 0.000 0.830 84 D CB -0.503 40.407 40.800 0.184 0.000 0.959 84 D HN 0.450 nan 8.370 nan 0.000 0.452 85 A N 1.187 124.047 122.820 0.067 0.000 1.873 85 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 85 A C 2.048 179.650 177.584 0.030 0.000 1.193 85 A CA 1.918 54.008 52.037 0.088 0.000 0.629 85 A CB -0.709 18.318 19.000 0.046 0.000 0.826 85 A HN 0.224 nan 8.150 nan 0.000 0.447 86 E N -0.436 119.709 120.200 -0.091 0.000 2.048 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 86 E C 2.001 178.551 176.600 -0.084 0.000 1.021 86 E CA 1.483 57.778 56.400 -0.175 0.000 0.825 86 E CB -0.462 29.158 29.700 -0.133 0.000 0.756 86 E HN 0.555 nan 8.360 nan 0.000 0.454 87 I N 1.054 121.621 120.570 -0.005 0.000 2.181 87 I HA -0.303 3.867 4.170 -0.000 0.000 0.247 87 I C 2.507 178.599 176.117 -0.043 0.000 1.081 87 I CA 1.476 62.792 61.300 0.027 0.000 1.340 87 I CB -1.056 37.032 38.000 0.147 0.000 1.036 87 I HN 0.177 nan 8.210 nan 0.000 0.417 88 L N -0.289 120.873 121.223 -0.101 0.000 2.131 88 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 88 L C 2.564 179.327 176.870 -0.178 0.000 1.087 88 L CA 0.844 55.565 54.840 -0.198 0.000 0.767 88 L CB -0.240 41.697 42.059 -0.205 0.000 0.917 88 L HN 0.125 nan 8.230 nan 0.000 0.441 89 I N 0.087 120.560 120.570 -0.161 0.000 2.226 89 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 89 I C 2.293 178.332 176.117 -0.131 0.000 1.100 89 I CA 1.502 62.681 61.300 -0.201 0.000 1.374 89 I CB -0.354 37.484 38.000 -0.270 0.000 1.057 89 I HN 0.348 nan 8.210 nan 0.000 0.413 90 N N 0.640 119.279 118.700 -0.102 0.000 2.084 90 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 90 N C 1.938 177.427 175.510 -0.035 0.000 1.030 90 N CA 2.331 55.348 53.050 -0.054 0.000 0.849 90 N CB -0.236 38.230 38.487 -0.035 0.000 1.012 90 N HN 0.404 nan 8.380 nan 0.000 0.423 91 T N -2.525 112.003 114.554 -0.044 0.000 2.881 91 T HA 0.032 4.382 4.350 -0.000 0.000 0.270 91 T C 1.836 176.528 174.700 -0.013 0.000 1.068 91 T CA 1.206 63.291 62.100 -0.025 0.000 1.131 91 T CB -0.595 68.247 68.868 -0.042 0.000 0.871 91 T HN 0.262 nan 8.240 nan 0.000 0.479 92 A N 2.044 124.833 122.820 -0.052 0.000 1.855 92 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 92 A C 2.603 180.194 177.584 0.012 0.000 1.191 92 A CA 1.321 53.340 52.037 -0.029 0.000 0.613 92 A CB -0.687 18.247 19.000 -0.110 0.000 0.829 92 A HN 0.557 nan 8.150 nan 0.000 0.442 93 R N -0.460 120.034 120.500 -0.011 0.000 2.103 93 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 93 R C 1.992 178.308 176.300 0.026 0.000 1.142 93 R CA 1.725 57.828 56.100 0.005 0.000 0.960 93 R CB -0.558 29.743 30.300 0.001 0.000 0.858 93 R HN 0.594 nan 8.270 nan 0.000 0.439 94 I N -0.698 119.895 120.570 0.039 0.000 2.163 94 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 94 I C 2.519 178.696 176.117 0.100 0.000 1.081 94 I CA 1.455 62.789 61.300 0.057 0.000 1.353 94 I CB -0.483 37.548 38.000 0.051 0.000 1.054 94 I HN 0.218 nan 8.210 nan 0.000 0.407 95 H N 1.578 120.648 119.070 0.001 0.000 2.357 95 H HA -0.237 4.319 4.556 -0.000 0.000 0.296 95 H C 2.079 177.436 175.328 0.048 0.000 1.108 95 H CA 1.865 57.923 56.048 0.016 0.000 1.273 95 H CB -0.270 29.480 29.762 -0.021 0.000 1.367 95 H HN 0.336 nan 8.280 nan 0.000 0.498 96 A N 0.680 123.452 122.820 -0.079 0.000 1.865 96 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 96 A C 2.372 179.949 177.584 -0.012 0.000 1.191 96 A CA 1.940 53.903 52.037 -0.123 0.000 0.623 96 A CB -0.569 18.394 19.000 -0.061 0.000 0.826 96 A HN 0.532 nan 8.150 nan 0.000 0.444 97 Q N 0.133 119.946 119.800 0.021 0.000 2.061 97 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 97 Q C 1.941 177.971 176.000 0.050 0.000 0.984 97 Q CA 1.695 57.522 55.803 0.040 0.000 0.846 97 Q CB -0.699 28.059 28.738 0.034 0.000 0.902 97 Q HN 0.712 nan 8.270 nan 0.000 0.421 98 N N 0.178 118.914 118.700 0.060 0.000 2.069 98 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 98 N C 1.757 177.304 175.510 0.061 0.000 1.031 98 N CA 1.149 54.234 53.050 0.059 0.000 0.852 98 N CB -0.650 37.900 38.487 0.104 0.000 1.018 98 N HN 0.334 nan 8.380 nan 0.000 0.423 99 Y N 1.397 121.681 120.300 -0.028 0.000 2.165 99 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 99 Y C 2.361 178.322 175.900 0.101 0.000 1.155 99 Y CA 1.180 59.310 58.100 0.050 0.000 1.164 99 Y CB -0.388 38.016 38.460 -0.094 0.000 0.978 99 Y HN -0.005 nan 8.280 nan 0.000 0.513 100 L N 0.919 122.251 121.223 0.182 0.000 2.017 100 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 100 L C 2.425 179.299 176.870 0.006 0.000 1.073 100 L CA 2.059 56.967 54.840 0.112 0.000 0.745 100 L CB -0.867 41.250 42.059 0.096 0.000 0.894 100 L HN 0.163 nan 8.230 nan 0.000 0.432 101 K N -1.606 118.784 120.400 -0.017 0.000 2.147 101 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 101 K C 1.756 178.274 176.600 -0.137 0.000 1.049 101 K CA 1.800 58.053 56.287 -0.056 0.000 0.936 101 K CB -0.043 32.433 32.500 -0.040 0.000 0.722 101 K HN 0.442 nan 8.250 nan 0.000 0.446 102 T N -0.682 113.730 114.554 -0.237 0.000 2.809 102 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 102 T C 1.033 175.367 174.700 -0.609 0.000 1.039 102 T CA 1.079 62.893 62.100 -0.477 0.000 1.141 102 T CB -0.140 68.294 68.868 -0.725 0.000 0.869 102 T HN 0.236 nan 8.240 nan 0.000 0.437 103 Y N 0.618 120.742 120.300 -0.294 0.000 2.449 103 Y HA 0.385 4.935 4.550 -0.000 0.000 0.254 103 Y C 1.056 176.867 175.900 -0.148 0.000 1.140 103 Y CA -0.896 57.041 58.100 -0.271 0.000 1.272 103 Y CB -0.030 38.136 38.460 -0.489 0.000 1.114 103 Y HN 0.041 nan 8.280 nan 0.000 0.525 104 N N 1.810 120.516 118.700 0.011 0.000 2.735 104 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 104 N C -0.914 174.636 175.510 0.066 0.000 1.083 104 N CA 1.210 54.277 53.050 0.029 0.000 0.703 104 N CB -1.020 37.474 38.487 0.012 0.000 1.005 104 N HN 0.568 nan 8.380 nan 0.000 0.550 105 E N -0.366 119.902 120.200 0.113 0.000 2.390 105 E HA 0.231 4.581 4.350 -0.000 0.000 0.277 105 E C -1.285 175.456 176.600 0.235 0.000 0.939 105 E CA -0.827 55.662 56.400 0.148 0.000 0.769 105 E CB 1.265 31.057 29.700 0.153 0.000 1.251 105 E HN -0.004 nan 8.360 nan 0.000 0.450 106 D N 1.952 122.443 120.400 0.152 0.000 2.390 106 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 106 D C 0.173 176.485 176.300 0.019 0.000 1.144 106 D CA 0.036 54.099 54.000 0.105 0.000 0.880 106 D CB 0.721 41.551 40.800 0.049 0.000 1.182 106 D HN 0.392 nan 8.370 nan 0.000 0.451 107 I N 3.382 123.888 120.570 -0.108 0.000 2.828 107 I HA -0.056 4.114 4.170 -0.000 0.000 0.292 107 I C -2.081 173.738 176.117 -0.497 0.000 1.206 107 I CA -0.988 59.907 61.300 -0.674 0.000 1.420 107 I CB 0.517 38.167 38.000 -0.585 0.000 1.368 107 I HN 0.063 nan 8.210 nan 0.000 0.556 108 P HA -0.027 nan 4.420 nan 0.000 0.264 108 P C 0.926 178.063 177.300 -0.271 0.000 1.193 108 P CA -0.236 62.673 63.100 -0.317 0.000 0.763 108 P CB 0.830 32.360 31.700 -0.282 0.000 0.810 109 V N 3.876 123.697 119.914 -0.155 0.000 2.233 109 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 109 V C 2.203 178.127 176.094 -0.283 0.000 1.063 109 V CA 2.481 64.705 62.300 -0.126 0.000 1.032 109 V CB -1.175 30.679 31.823 0.052 0.000 0.645 109 V HN 0.710 nan 8.190 nan 0.000 0.446 110 E N -0.147 119.892 120.200 -0.268 0.000 2.130 110 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 110 E C 2.158 178.466 176.600 -0.487 0.000 0.998 110 E CA 1.859 57.934 56.400 -0.541 0.000 0.806 110 E CB -0.242 29.304 29.700 -0.256 0.000 0.738 110 E HN 0.650 nan 8.360 nan 0.000 0.459 111 I N 0.859 121.234 120.570 -0.324 0.000 2.226 111 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 111 I C 2.604 178.581 176.117 -0.233 0.000 1.100 111 I CA 0.835 61.978 61.300 -0.262 0.000 1.374 111 I CB -0.173 37.654 38.000 -0.288 0.000 1.057 111 I HN 0.318 nan 8.210 nan 0.000 0.413 112 L N 0.222 121.267 121.223 -0.296 0.000 2.056 112 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 112 L C 2.490 179.152 176.870 -0.346 0.000 1.078 112 L CA 1.252 55.981 54.840 -0.186 0.000 0.749 112 L CB -0.080 41.849 42.059 -0.218 0.000 0.901 112 L HN -0.034 nan 8.230 nan 0.000 0.433 113 V N 0.185 119.703 119.914 -0.660 0.000 2.407 113 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 113 V C 2.717 178.244 176.094 -0.945 0.000 1.055 113 V CA 2.140 63.800 62.300 -1.066 0.000 1.049 113 V CB -0.908 30.017 31.823 -1.495 0.000 0.662 113 V HN 0.510 nan 8.190 nan 0.000 0.455 114 R N 0.084 120.086 120.500 -0.830 0.000 2.092 114 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 114 R C 2.485 178.594 176.300 -0.318 0.000 1.119 114 R CA 1.588 57.309 56.100 -0.632 0.000 0.970 114 R CB -0.152 29.939 30.300 -0.349 0.000 0.864 114 R HN 0.362 nan 8.270 nan 0.000 0.440 115 R N 0.862 121.202 120.500 -0.267 0.000 2.070 115 R HA -0.064 4.276 4.340 -0.000 0.000 0.233 115 R C 2.242 178.413 176.300 -0.215 0.000 1.137 115 R CA 1.498 57.447 56.100 -0.252 0.000 0.945 115 R CB -0.825 29.205 30.300 -0.451 0.000 0.845 115 R HN 0.274 nan 8.270 nan 0.000 0.430 116 L N -0.082 121.008 121.223 -0.220 0.000 2.042 116 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 116 L C 2.158 178.976 176.870 -0.087 0.000 1.076 116 L CA 1.851 56.595 54.840 -0.160 0.000 0.749 116 L CB -0.305 41.666 42.059 -0.147 0.000 0.893 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 S N -0.591 115.052 115.700 -0.096 0.000 2.383 117 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 117 S C 1.434 176.059 174.600 0.042 0.000 1.026 117 S CA 1.186 59.399 58.200 0.023 0.000 0.981 117 S CB -0.260 62.976 63.200 0.060 0.000 0.818 117 S HN 0.455 nan 8.310 nan 0.000 0.472 118 D N 1.596 121.995 120.400 -0.003 0.000 2.144 118 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 118 D C 1.807 178.141 176.300 0.058 0.000 0.984 118 D CA 0.734 54.750 54.000 0.027 0.000 0.834 118 D CB -0.343 40.453 40.800 -0.006 0.000 0.955 118 D HN 0.352 nan 8.370 nan 0.000 0.465 119 I N 0.827 121.416 120.570 0.033 0.000 2.226 119 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 119 I C 2.266 178.512 176.117 0.215 0.000 1.100 119 I CA 1.170 62.531 61.300 0.101 0.000 1.374 119 I CB -0.107 37.889 38.000 -0.006 0.000 1.057 119 I HN -0.037 nan 8.210 nan 0.000 0.413 120 K N 0.185 120.650 120.400 0.108 0.000 1.985 120 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 120 K C 2.193 178.927 176.600 0.223 0.000 1.047 120 K CA 1.198 57.593 56.287 0.180 0.000 0.932 120 K CB -0.376 32.194 32.500 0.116 0.000 0.716 120 K HN 0.190 nan 8.250 nan 0.000 0.439 121 Q N 0.890 120.772 119.800 0.135 0.000 2.197 121 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 121 Q C 1.970 177.985 176.000 0.025 0.000 0.993 121 Q CA 2.281 58.132 55.803 0.080 0.000 0.883 121 Q CB -0.590 28.188 28.738 0.066 0.000 0.916 121 Q HN 0.462 nan 8.270 nan 0.000 0.418 122 G N -0.728 108.111 108.800 0.065 0.000 2.433 122 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 122 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 122 G C 0.980 175.733 174.900 -0.246 0.000 1.186 122 G CA 0.832 45.861 45.100 -0.119 0.000 0.779 122 G HN 0.440 nan 8.290 nan 0.000 0.543 123 Y N 1.082 121.359 120.300 -0.038 0.000 2.736 123 Y HA -0.001 4.549 4.550 -0.000 0.000 0.298 123 Y C 2.906 178.752 175.900 -0.091 0.000 1.156 123 Y CA 1.275 59.362 58.100 -0.022 0.000 1.384 123 Y CB -0.193 38.316 38.460 0.081 0.000 0.976 123 Y HN 0.138 nan 8.280 nan 0.000 0.556 124 T N -1.685 112.861 114.554 -0.014 0.000 3.037 124 T HA -0.042 4.308 4.350 -0.000 0.000 0.252 124 T C 1.676 176.264 174.700 -0.188 0.000 1.073 124 T CA 0.640 62.696 62.100 -0.073 0.000 1.091 124 T CB 0.210 69.058 68.868 -0.034 0.000 0.935 124 T HN 0.353 nan 8.240 nan 0.000 0.488 125 Q N 0.080 119.690 119.800 -0.316 0.000 2.316 125 Q HA 0.111 4.451 4.340 -0.000 0.000 0.235 125 Q C -0.477 175.383 176.000 -0.233 0.000 0.863 125 Q CA -0.041 55.581 55.803 -0.301 0.000 0.939 125 Q CB 0.568 29.152 28.738 -0.256 0.000 1.108 125 Q HN 0.713 nan 8.270 nan 0.000 0.522 126 H N -5.097 113.931 119.070 -0.070 0.000 3.003 126 H HA 0.591 5.147 4.556 -0.000 0.000 0.327 126 H C 0.253 175.510 175.328 -0.118 0.000 1.353 126 H CA -0.378 55.622 56.048 -0.080 0.000 1.142 126 H CB 0.829 30.549 29.762 -0.070 0.000 1.864 126 H HN 0.019 nan 8.280 nan 0.000 0.529 127 G N -0.605 108.254 108.800 0.099 0.000 2.339 127 G HA2 0.136 4.096 3.960 -0.000 0.000 0.209 127 G HA3 0.136 4.096 3.960 -0.000 0.000 0.209 127 G C 1.302 176.188 174.900 -0.023 0.000 1.015 127 G CA 0.855 45.955 45.100 -0.001 0.000 0.635 127 G HN 2.033 nan 8.290 nan 0.000 0.499 128 G N -0.087 108.705 108.800 -0.014 0.000 2.153 128 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.252 128 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.252 128 G C 0.339 175.240 174.900 0.001 0.000 0.994 128 G CA 1.068 46.166 45.100 -0.003 0.000 0.698 128 G HN 1.392 nan 8.290 nan 0.000 0.521 129 L N -0.566 120.656 121.223 -0.002 0.000 2.332 129 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 129 L C 1.245 178.149 176.870 0.057 0.000 1.016 129 L CA -1.490 53.369 54.840 0.031 0.000 0.809 129 L CB 1.155 43.250 42.059 0.060 0.000 1.280 129 L HN 0.378 nan 8.230 nan 0.000 0.447 130 R N 0.361 120.878 120.500 0.029 0.000 2.539 130 R HA 0.466 4.806 4.340 -0.000 0.000 0.275 130 R C -2.645 173.626 176.300 -0.049 0.000 1.077 130 R CA -1.367 54.733 56.100 -0.001 0.000 1.097 130 R CB -0.015 30.268 30.300 -0.029 0.000 1.018 130 R HN 0.216 nan 8.270 nan 0.000 0.483 131 P HA 0.055 nan 4.420 nan 0.000 0.274 131 P C -0.990 176.191 177.300 -0.198 0.000 1.260 131 P CA -0.245 62.833 63.100 -0.038 0.000 0.793 131 P CB 0.310 32.044 31.700 0.056 0.000 1.048 132 F N -0.558 119.316 119.950 -0.126 0.000 2.410 132 F HA 0.361 4.888 4.527 -0.000 0.000 0.348 132 F C 1.633 177.383 175.800 -0.084 0.000 1.106 132 F CA -0.001 57.920 58.000 -0.131 0.000 1.163 132 F CB 0.148 39.051 39.000 -0.161 0.000 1.129 132 F HN 0.228 nan 8.300 nan 0.000 0.516 133 G N 3.256 112.098 108.800 0.071 0.000 3.401 133 G HA2 0.438 4.398 3.960 -0.000 0.000 0.251 133 G HA3 0.438 4.398 3.960 -0.000 0.000 0.251 133 G C -0.729 174.154 174.900 -0.027 0.000 0.960 133 G CA -0.058 45.056 45.100 0.024 0.000 1.900 133 G HN 0.415 nan 8.290 nan 0.000 0.645 134 V N -0.392 119.481 119.914 -0.068 0.000 3.049 134 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 134 V C -0.320 175.570 176.094 -0.341 0.000 1.148 134 V CA -0.821 61.315 62.300 -0.273 0.000 0.990 134 V CB 2.360 33.919 31.823 -0.440 0.000 1.039 134 V HN 0.259 nan 8.190 nan 0.000 0.430 135 S N 1.959 117.374 115.700 -0.475 0.000 2.547 135 S HA 0.825 5.295 4.470 -0.000 0.000 0.281 135 S C -1.284 172.998 174.600 -0.530 0.000 1.118 135 S CA -0.360 57.638 58.200 -0.336 0.000 0.947 135 S CB 1.343 64.448 63.200 -0.159 0.000 1.053 135 S HN 0.469 nan 8.310 nan 0.000 0.482 136 F N 1.743 121.616 119.950 -0.128 0.000 2.522 136 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 136 F C -0.025 175.583 175.800 -0.319 0.000 1.077 136 F CA -0.846 56.947 58.000 -0.346 0.000 0.944 136 F CB 1.286 39.812 39.000 -0.791 0.000 1.175 136 F HN 0.307 nan 8.300 nan 0.000 0.468 137 I N 3.379 123.893 120.570 -0.093 0.000 2.390 137 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 137 I C -1.255 174.841 176.117 -0.034 0.000 1.016 137 I CA -0.689 60.607 61.300 -0.008 0.000 1.151 137 I CB 0.822 38.806 38.000 -0.026 0.000 1.293 137 I HN 0.462 nan 8.210 nan 0.000 0.458 138 Y N 5.076 125.497 120.300 0.202 0.000 2.327 138 Y HA 0.594 5.144 4.550 -0.000 0.000 0.336 138 Y C 0.541 176.541 175.900 0.166 0.000 1.035 138 Y CA -0.739 57.460 58.100 0.165 0.000 1.165 138 Y CB 1.270 39.832 38.460 0.171 0.000 1.181 138 Y HN 0.546 nan 8.280 nan 0.000 0.494 139 A N 2.834 125.804 122.820 0.250 0.000 2.291 139 A HA 0.863 5.183 4.320 -0.000 0.000 0.311 139 A C 0.037 177.746 177.584 0.208 0.000 1.224 139 A CA -0.062 52.090 52.037 0.192 0.000 0.821 139 A CB 0.411 19.470 19.000 0.100 0.000 1.172 139 A HN 0.904 nan 8.150 nan 0.000 0.494 140 G N 0.045 108.990 108.800 0.242 0.000 2.660 140 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 140 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 140 G C -2.020 173.039 174.900 0.265 0.000 1.432 140 G CA -0.471 44.766 45.100 0.229 0.000 0.807 140 G HN 1.177 nan 8.290 nan 0.000 0.485 141 Y N 1.023 121.360 120.300 0.062 0.000 2.457 141 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 141 Y C -1.423 174.442 175.900 -0.059 0.000 0.994 141 Y CA -0.952 57.114 58.100 -0.056 0.000 1.031 141 Y CB 2.160 40.476 38.460 -0.241 0.000 1.246 141 Y HN 0.895 nan 8.280 nan 0.000 0.449 142 D N 1.761 121.592 120.400 -0.948 0.000 2.579 142 D HA 0.212 4.852 4.640 -0.000 0.000 0.257 142 D C -0.428 175.310 176.300 -0.937 0.000 1.176 142 D CA -0.649 52.958 54.000 -0.655 0.000 0.914 142 D CB 1.104 41.732 40.800 -0.287 0.000 1.431 142 D HN 0.438 nan 8.370 nan 0.000 0.454 143 D N -0.689 119.443 120.400 -0.446 0.000 2.363 143 D HA -0.104 4.536 4.640 -0.000 0.000 0.226 143 D C 1.038 177.186 176.300 -0.253 0.000 1.020 143 D CA 0.180 54.008 54.000 -0.288 0.000 0.892 143 D CB -0.070 40.677 40.800 -0.088 0.000 0.900 143 D HN 0.457 nan 8.370 nan 0.000 0.531 144 R N -0.419 119.901 120.500 -0.300 0.000 2.362 144 R HA 0.324 4.664 4.340 -0.000 0.000 0.227 144 R C 0.514 176.550 176.300 -0.440 0.000 0.905 144 R CA 0.222 56.103 56.100 -0.364 0.000 1.067 144 R CB 0.326 30.373 30.300 -0.421 0.000 1.078 144 R HN 0.240 nan 8.270 nan 0.000 0.516 145 G N -0.775 107.901 108.800 -0.206 0.000 2.827 145 G HA2 0.133 4.093 3.960 -0.000 0.000 0.202 145 G HA3 0.133 4.093 3.960 -0.000 0.000 0.202 145 G C -1.491 173.315 174.900 -0.158 0.000 1.185 145 G CA -0.683 44.230 45.100 -0.312 0.000 0.920 145 G HN 0.055 nan 8.290 nan 0.000 0.550 146 Y N 1.817 122.283 120.300 0.277 0.000 2.526 146 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 146 Y C 0.982 176.942 175.900 0.099 0.000 1.156 146 Y CA 0.593 58.836 58.100 0.238 0.000 1.419 146 Y CB 0.614 39.201 38.460 0.212 0.000 1.250 146 Y HN 0.239 nan 8.280 nan 0.000 0.540 147 Q N 2.291 122.225 119.800 0.224 0.000 2.421 147 Q HA 0.677 5.017 4.340 -0.000 0.000 0.280 147 Q C -1.847 174.166 176.000 0.021 0.000 1.085 147 Q CA -1.271 54.547 55.803 0.025 0.000 0.807 147 Q CB 2.942 31.689 28.738 0.016 0.000 1.405 147 Q HN 0.494 nan 8.270 nan 0.000 0.419 148 L N 1.894 123.012 121.223 -0.174 0.000 2.439 148 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 148 L C -2.001 174.807 176.870 -0.103 0.000 0.972 148 L CA -0.183 54.646 54.840 -0.018 0.000 0.836 148 L CB 1.246 43.331 42.059 0.044 0.000 1.255 148 L HN 0.576 nan 8.230 nan 0.000 0.404 149 Y N 1.727 122.218 120.300 0.318 0.000 2.602 149 Y HA 0.809 5.359 4.550 -0.000 0.000 0.342 149 Y C 0.200 176.439 175.900 0.564 0.000 1.029 149 Y CA -0.747 57.603 58.100 0.415 0.000 1.080 149 Y CB 2.587 41.209 38.460 0.271 0.000 1.284 149 Y HN 0.460 nan 8.280 nan 0.000 0.485 150 T N 1.253 116.286 114.554 0.800 0.000 2.933 150 T HA 0.637 4.987 4.350 -0.000 0.000 0.305 150 T C -1.478 173.589 174.700 0.613 0.000 1.092 150 T CA -0.667 61.792 62.100 0.599 0.000 1.008 150 T CB 0.745 69.863 68.868 0.417 0.000 1.102 150 T HN 0.755 nan 8.240 nan 0.000 0.469 151 S N 3.111 119.127 115.700 0.527 0.000 2.564 151 S HA 0.859 5.329 4.470 -0.000 0.000 0.274 151 S C -0.964 173.800 174.600 0.273 0.000 1.124 151 S CA -0.927 57.551 58.200 0.464 0.000 0.869 151 S CB 1.731 65.293 63.200 0.603 0.000 1.105 151 S HN 0.961 nan 8.310 nan 0.000 0.472 152 N N -0.338 118.484 118.700 0.204 0.000 2.902 152 N HA 0.643 5.383 4.740 -0.000 0.000 0.268 152 N C -2.827 172.745 175.510 0.103 0.000 1.450 152 N CA -2.045 51.065 53.050 0.101 0.000 0.819 152 N CB 0.253 38.786 38.487 0.076 0.000 1.540 152 N HN 0.241 nan 8.380 nan 0.000 0.545 153 P HA -0.273 nan 4.420 nan 0.000 0.218 153 P C 1.060 178.418 177.300 0.098 0.000 1.147 153 P CA 2.106 65.260 63.100 0.091 0.000 0.827 153 P CB 0.016 31.755 31.700 0.064 0.000 0.778 154 S N -1.956 113.795 115.700 0.085 0.000 2.383 154 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 154 S C 1.832 176.488 174.600 0.093 0.000 1.026 154 S CA 1.436 59.681 58.200 0.075 0.000 0.981 154 S CB -1.281 61.960 63.200 0.068 0.000 0.818 154 S HN 0.309 nan 8.310 nan 0.000 0.472 155 G N 1.151 110.025 108.800 0.123 0.000 2.192 155 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 155 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 155 G C -0.152 174.850 174.900 0.171 0.000 0.999 155 G CA 0.011 45.193 45.100 0.138 0.000 0.659 155 G HN 0.746 nan 8.290 nan 0.000 0.503 156 N N -0.169 118.626 118.700 0.160 0.000 2.508 156 N HA 0.669 5.409 4.740 -0.000 0.000 0.285 156 N C -0.344 175.317 175.510 0.252 0.000 1.144 156 N CA -0.556 52.583 53.050 0.149 0.000 0.978 156 N CB 0.728 39.260 38.487 0.075 0.000 1.180 156 N HN 0.527 nan 8.380 nan 0.000 0.484 157 Y N -0.989 119.367 120.300 0.094 0.000 2.562 157 Y HA 0.614 5.164 4.550 -0.000 0.000 0.345 157 Y C -1.129 174.850 175.900 0.132 0.000 1.045 157 Y CA -0.896 57.292 58.100 0.146 0.000 1.028 157 Y CB 1.294 39.800 38.460 0.076 0.000 1.297 157 Y HN 0.479 nan 8.280 nan 0.000 0.463 158 T N -0.444 114.256 114.554 0.243 0.000 2.843 158 T HA 0.775 5.125 4.350 -0.000 0.000 0.302 158 T C -0.388 174.356 174.700 0.074 0.000 1.232 158 T CA -0.453 61.642 62.100 -0.007 0.000 1.009 158 T CB 1.300 70.042 68.868 -0.210 0.000 1.254 158 T HN 1.374 nan 8.240 nan 0.000 0.504 159 G N -0.427 108.195 108.800 -0.296 0.000 2.412 159 G HA2 0.638 4.598 3.960 -0.000 0.000 0.318 159 G HA3 0.638 4.598 3.960 -0.000 0.000 0.318 159 G C -1.737 172.718 174.900 -0.742 0.000 1.146 159 G CA -0.967 43.868 45.100 -0.443 0.000 0.882 159 G HN 0.691 nan 8.290 nan 0.000 0.501 160 W N -0.476 120.717 121.300 -0.178 0.000 3.062 160 W HA 0.529 5.189 4.660 -0.000 0.000 0.336 160 W C 0.845 177.261 176.519 -0.172 0.000 1.224 160 W CA -0.862 56.397 57.345 -0.145 0.000 1.159 160 W CB 2.087 31.479 29.460 -0.113 0.000 1.454 160 W HN 0.465 nan 8.180 nan 0.000 0.569 161 K N 0.907 121.341 120.400 0.057 0.000 2.168 161 K HA 0.516 4.836 4.320 -0.000 0.000 0.201 161 K C 0.266 176.660 176.600 -0.344 0.000 1.049 161 K CA 0.688 56.891 56.287 -0.140 0.000 0.974 161 K CB 0.543 32.919 32.500 -0.207 0.000 0.792 161 K HN 0.311 nan 8.250 nan 0.000 0.463 162 A N 1.066 123.696 122.820 -0.317 0.000 2.547 162 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 162 A C -1.638 175.810 177.584 -0.227 0.000 1.056 162 A CA -0.565 51.281 52.037 -0.318 0.000 0.688 162 A CB 1.338 20.028 19.000 -0.517 0.000 1.282 162 A HN 0.101 nan 8.150 nan 0.000 0.400 163 I N 0.638 121.041 120.570 -0.278 0.000 3.021 163 I HA 0.706 4.876 4.170 -0.000 0.000 0.305 163 I C -0.584 175.327 176.117 -0.344 0.000 1.434 163 I CA 0.430 61.444 61.300 -0.478 0.000 0.969 163 I CB 2.392 39.850 38.000 -0.903 0.000 1.328 163 I HN 1.195 nan 8.210 nan 0.000 0.486 164 S N 3.824 119.304 115.700 -0.366 0.000 2.588 164 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 164 S C -1.075 173.387 174.600 -0.231 0.000 1.130 164 S CA -0.280 57.776 58.200 -0.240 0.000 0.855 164 S CB 1.569 64.662 63.200 -0.179 0.000 1.116 164 S HN 1.537 nan 8.310 nan 0.000 0.472 165 V N -1.972 117.842 119.914 -0.166 0.000 3.114 165 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 165 V C 0.518 176.543 176.094 -0.115 0.000 1.168 165 V CA 0.174 62.388 62.300 -0.143 0.000 1.015 165 V CB 0.704 32.447 31.823 -0.134 0.000 1.050 165 V HN 2.443 nan 8.190 nan 0.000 0.433 166 G N 1.193 109.928 108.800 -0.108 0.000 2.501 166 G HA2 0.415 4.375 3.960 -0.000 0.000 0.213 166 G HA3 0.415 4.375 3.960 -0.000 0.000 0.213 166 G C 0.171 175.013 174.900 -0.096 0.000 1.158 166 G CA -0.091 44.953 45.100 -0.093 0.000 1.079 166 G HN 2.393 nan 8.290 nan 0.000 0.586 167 A N -0.131 122.644 122.820 -0.076 0.000 2.302 167 A HA 0.623 4.943 4.320 -0.000 0.000 0.285 167 A C 1.032 178.577 177.584 -0.064 0.000 1.105 167 A CA 0.884 52.878 52.037 -0.072 0.000 0.816 167 A CB 0.028 19.006 19.000 -0.036 0.000 1.067 167 A HN 1.892 nan 8.150 nan 0.000 0.489 168 N N 0.460 119.124 118.700 -0.060 0.000 2.721 168 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 168 N C 1.032 176.505 175.510 -0.062 0.000 1.072 168 N CA 1.430 54.450 53.050 -0.050 0.000 0.710 168 N CB -2.052 36.414 38.487 -0.036 0.000 0.993 168 N HN 0.989 nan 8.380 nan 0.000 0.547 169 T N -3.834 110.673 114.554 -0.078 0.000 2.708 169 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 169 T C 1.872 176.520 174.700 -0.085 0.000 1.037 169 T CA 1.695 63.737 62.100 -0.097 0.000 1.146 169 T CB -0.369 68.429 68.868 -0.116 0.000 0.865 169 T HN 0.315 nan 8.240 nan 0.000 0.435 170 S N 1.796 117.456 115.700 -0.067 0.000 2.374 170 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 170 S C 2.417 176.993 174.600 -0.041 0.000 1.037 170 S CA 1.624 59.794 58.200 -0.050 0.000 1.024 170 S CB -1.016 62.162 63.200 -0.035 0.000 0.861 170 S HN 0.741 nan 8.310 nan 0.000 0.456 171 A N 1.476 124.273 122.820 -0.038 0.000 1.858 171 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 171 A C 2.548 180.112 177.584 -0.034 0.000 1.190 171 A CA 2.060 54.079 52.037 -0.029 0.000 0.617 171 A CB -1.578 17.407 19.000 -0.026 0.000 0.827 171 A HN 0.842 nan 8.150 nan 0.000 0.443 172 A N -1.481 121.311 122.820 -0.047 0.000 1.902 172 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 172 A C 2.145 179.693 177.584 -0.061 0.000 1.181 172 A CA 2.165 54.170 52.037 -0.053 0.000 0.623 172 A CB -0.569 18.390 19.000 -0.070 0.000 0.818 172 A HN 0.480 nan 8.150 nan 0.000 0.443 173 Q N -0.442 119.311 119.800 -0.078 0.000 2.096 173 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 173 Q C 2.158 178.135 176.000 -0.039 0.000 0.982 173 Q CA 2.352 58.105 55.803 -0.083 0.000 0.850 173 Q CB -0.971 27.708 28.738 -0.098 0.000 0.901 173 Q HN 0.645 nan 8.270 nan 0.000 0.422 174 T N 0.612 115.151 114.554 -0.025 0.000 2.708 174 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 174 T C 1.693 176.394 174.700 0.002 0.000 1.037 174 T CA 1.263 63.359 62.100 -0.006 0.000 1.146 174 T CB -0.237 68.628 68.868 -0.005 0.000 0.865 174 T HN 0.227 nan 8.240 nan 0.000 0.435 175 L N 0.341 121.562 121.223 -0.004 0.000 2.083 175 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 175 L C 2.461 179.342 176.870 0.018 0.000 1.083 175 L CA 1.135 55.978 54.840 0.005 0.000 0.752 175 L CB -0.688 41.371 42.059 -0.001 0.000 0.899 175 L HN 0.272 nan 8.230 nan 0.000 0.433 176 L N -0.607 120.620 121.223 0.007 0.000 2.044 176 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 176 L C 2.623 179.532 176.870 0.065 0.000 1.075 176 L CA 1.113 55.968 54.840 0.024 0.000 0.747 176 L CB -0.478 41.558 42.059 -0.038 0.000 0.903 176 L HN 0.298 nan 8.230 nan 0.000 0.435 177 Q N -0.186 119.638 119.800 0.041 0.000 2.364 177 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 177 Q C 2.166 178.213 176.000 0.078 0.000 0.977 177 Q CA 1.222 57.066 55.803 0.068 0.000 0.885 177 Q CB 0.082 28.847 28.738 0.045 0.000 0.941 177 Q HN 0.465 nan 8.270 nan 0.000 0.464 178 M N -0.757 118.879 119.600 0.061 0.000 2.486 178 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 178 M C 0.034 176.368 176.300 0.056 0.000 1.125 178 M CA 0.958 56.288 55.300 0.049 0.000 1.144 178 M CB 0.755 33.374 32.600 0.032 0.000 1.353 178 M HN 0.054 nan 8.290 nan 0.000 0.466 179 D N -1.098 119.348 120.400 0.077 0.000 2.513 179 D HA 0.071 4.711 4.640 -0.000 0.000 0.222 179 D C -0.818 175.545 176.300 0.105 0.000 1.210 179 D CA -0.062 53.980 54.000 0.071 0.000 0.825 179 D CB 0.345 41.177 40.800 0.053 0.000 1.037 179 D HN 0.218 nan 8.370 nan 0.000 0.506 180 Y N 3.181 123.488 120.300 0.012 0.000 2.299 180 Y HA 0.272 4.822 4.550 -0.000 0.000 0.326 180 Y C -0.048 175.861 175.900 0.016 0.000 1.164 180 Y CA -0.536 57.573 58.100 0.015 0.000 1.234 180 Y CB 0.673 39.145 38.460 0.021 0.000 1.219 180 Y HN -0.232 nan 8.280 nan 0.000 0.497 181 K N 3.171 123.097 120.400 -0.789 0.000 2.513 181 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 181 K C -0.619 175.518 176.600 -0.773 0.000 0.939 181 K CA -0.847 55.103 56.287 -0.561 0.000 0.793 181 K CB 1.957 34.303 32.500 -0.258 0.000 1.241 181 K HN 0.399 nan 8.250 nan 0.000 0.431 182 D N 1.790 121.926 120.400 -0.441 0.000 2.203 182 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 182 D C 0.376 176.578 176.300 -0.164 0.000 0.997 182 D CA 1.991 55.852 54.000 -0.232 0.000 0.863 182 D CB -0.132 40.635 40.800 -0.056 0.000 0.928 182 D HN 0.811 nan 8.370 nan 0.000 0.458 183 D N -1.005 119.301 120.400 -0.155 0.000 2.434 183 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 183 D C 0.556 176.796 176.300 -0.100 0.000 1.166 183 D CA -0.183 53.763 54.000 -0.090 0.000 0.830 183 D CB -0.350 40.414 40.800 -0.060 0.000 0.960 183 D HN 0.106 nan 8.370 nan 0.000 0.497 184 M N 0.374 119.880 119.600 -0.156 0.000 2.167 184 M HA 0.128 4.608 4.480 -0.000 0.000 0.300 184 M C 0.581 176.854 176.300 -0.046 0.000 1.171 184 M CA 0.086 55.320 55.300 -0.111 0.000 1.171 184 M CB 0.847 33.366 32.600 -0.135 0.000 1.396 184 M HN -0.081 nan 8.290 nan 0.000 0.466 185 K N 0.658 121.045 120.400 -0.022 0.000 2.328 185 K HA 0.307 4.627 4.320 -0.000 0.000 0.246 185 K C 0.351 176.952 176.600 0.002 0.000 0.955 185 K CA -0.432 55.849 56.287 -0.010 0.000 0.817 185 K CB 1.818 34.317 32.500 -0.002 0.000 1.208 185 K HN 0.533 nan 8.250 nan 0.000 0.432 186 V N 2.641 122.550 119.914 -0.008 0.000 2.236 186 V HA -0.370 3.750 4.120 -0.000 0.000 0.255 186 V C 1.400 177.524 176.094 0.051 0.000 1.068 186 V CA 2.651 64.955 62.300 0.006 0.000 1.044 186 V CB -0.544 31.280 31.823 0.003 0.000 0.653 186 V HN 0.792 nan 8.190 nan 0.000 0.448 187 D N -0.174 120.259 120.400 0.055 0.000 2.133 187 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 187 D C 1.886 178.220 176.300 0.058 0.000 1.001 187 D CA 1.672 55.712 54.000 0.067 0.000 0.844 187 D CB -0.466 40.364 40.800 0.049 0.000 0.944 187 D HN 0.494 nan 8.370 nan 0.000 0.447 188 D N 0.055 120.479 120.400 0.039 0.000 2.106 188 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 188 D C 2.068 178.402 176.300 0.057 0.000 0.997 188 D CA 1.632 55.653 54.000 0.034 0.000 0.834 188 D CB -0.607 40.200 40.800 0.011 0.000 0.956 188 D HN 0.216 nan 8.370 nan 0.000 0.448 189 A N 0.755 123.617 122.820 0.069 0.000 1.908 189 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 189 A C 2.429 180.079 177.584 0.110 0.000 1.181 189 A CA 1.051 53.144 52.037 0.095 0.000 0.627 189 A CB -0.810 18.240 19.000 0.083 0.000 0.818 189 A HN 0.229 nan 8.150 nan 0.000 0.445 190 I N -0.847 119.804 120.570 0.135 0.000 2.208 190 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 190 I C 2.602 178.812 176.117 0.156 0.000 1.097 190 I CA 1.996 63.440 61.300 0.240 0.000 1.363 190 I CB -0.347 37.789 38.000 0.228 0.000 1.051 190 I HN 0.536 nan 8.210 nan 0.000 0.413 191 E N 1.156 121.403 120.200 0.079 0.000 2.028 191 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 191 E C 2.398 179.025 176.600 0.046 0.000 0.988 191 E CA 0.844 57.266 56.400 0.036 0.000 0.799 191 E CB -0.053 29.662 29.700 0.025 0.000 0.755 191 E HN 0.385 nan 8.360 nan 0.000 0.447 192 L N 0.458 121.717 121.223 0.060 0.000 2.089 192 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 192 L C 2.372 179.277 176.870 0.059 0.000 1.079 192 L CA 1.530 56.407 54.840 0.061 0.000 0.758 192 L CB -0.399 41.712 42.059 0.087 0.000 0.891 192 L HN 0.261 nan 8.230 nan 0.000 0.433 193 A N 0.164 123.034 122.820 0.083 0.000 1.841 193 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 193 A C 2.097 179.730 177.584 0.082 0.000 1.199 193 A CA 1.882 53.972 52.037 0.088 0.000 0.621 193 A CB -0.945 18.146 19.000 0.152 0.000 0.835 193 A HN 0.469 nan 8.150 nan 0.000 0.445 194 L N -0.667 120.609 121.223 0.088 0.000 2.079 194 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 194 L C 2.582 179.454 176.870 0.003 0.000 1.081 194 L CA 1.456 56.307 54.840 0.019 0.000 0.752 194 L CB -0.532 41.485 42.059 -0.070 0.000 0.896 194 L HN 0.268 nan 8.230 nan 0.000 0.433 195 K N -0.251 120.154 120.400 0.008 0.000 2.057 195 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 195 K C 2.140 178.743 176.600 0.004 0.000 1.049 195 K CA 1.795 58.084 56.287 0.004 0.000 0.931 195 K CB -0.781 31.724 32.500 0.010 0.000 0.714 195 K HN 0.330 nan 8.250 nan 0.000 0.440 196 T N 2.646 117.205 114.554 0.009 0.000 2.674 196 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 196 T C 2.143 176.839 174.700 -0.007 0.000 1.039 196 T CA 1.082 63.182 62.100 -0.000 0.000 1.150 196 T CB -0.335 68.531 68.868 -0.005 0.000 0.864 196 T HN 0.082 nan 8.240 nan 0.000 0.427 197 L N 0.852 122.073 121.223 -0.003 0.000 1.990 197 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 197 L C 2.922 179.787 176.870 -0.010 0.000 1.072 197 L CA 1.340 56.176 54.840 -0.007 0.000 0.755 197 L CB -0.751 41.310 42.059 0.003 0.000 0.889 197 L HN 0.284 nan 8.230 nan 0.000 0.432 198 S N -0.311 115.384 115.700 -0.008 0.000 2.380 198 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 198 S C 1.883 176.478 174.600 -0.009 0.000 1.043 198 S CA 1.716 59.910 58.200 -0.010 0.000 1.038 198 S CB -0.095 63.099 63.200 -0.010 0.000 0.872 198 S HN 0.360 nan 8.310 nan 0.000 0.456 199 K N 0.522 120.917 120.400 -0.008 0.000 2.418 199 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 199 K C 1.065 177.659 176.600 -0.010 0.000 1.035 199 K CA 0.828 57.111 56.287 -0.008 0.000 1.003 199 K CB 0.180 32.676 32.500 -0.006 0.000 0.793 199 K HN 0.599 nan 8.250 nan 0.000 0.494 203 D N 0.968 121.361 120.400 -0.010 0.000 2.363 203 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 203 D C 1.455 177.750 176.300 -0.009 0.000 0.994 203 D CA 0.726 54.722 54.000 -0.007 0.000 0.890 203 D CB 0.535 41.334 40.800 -0.002 0.000 0.906 203 D HN 0.328 nan 8.370 nan 0.000 0.530 204 S N 0.037 115.730 115.700 -0.012 0.000 2.400 204 S HA 0.175 4.645 4.470 -0.000 0.000 0.170 204 S C 0.455 175.048 174.600 -0.012 0.000 0.917 204 S CA -0.134 58.058 58.200 -0.014 0.000 1.028 204 S CB 0.637 63.825 63.200 -0.019 0.000 0.810 204 S HN 0.076 nan 8.310 nan 0.000 0.504 205 L N 2.947 124.164 121.223 -0.010 0.000 2.492 205 L HA 0.418 4.758 4.340 -0.000 0.000 0.258 205 L C -0.490 176.377 176.870 -0.004 0.000 1.028 205 L CA -0.064 54.767 54.840 -0.014 0.000 0.900 205 L CB 0.771 42.820 42.059 -0.016 0.000 1.191 205 L HN 0.439 nan 8.230 nan 0.000 0.459 206 T N -0.679 113.868 114.554 -0.011 0.000 2.927 206 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 206 T C 1.201 175.899 174.700 -0.004 0.000 0.998 206 T CA 0.064 62.178 62.100 0.023 0.000 1.019 206 T CB 0.751 69.619 68.868 0.000 0.000 1.061 206 T HN 0.473 nan 8.240 nan 0.000 0.518 207 Y N 1.084 121.365 120.300 -0.031 0.000 2.181 207 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 207 Y C 1.893 177.784 175.900 -0.015 0.000 1.146 207 Y CA 1.568 59.650 58.100 -0.030 0.000 1.164 207 Y CB -1.146 37.300 38.460 -0.023 0.000 0.982 207 Y HN 0.695 nan 8.280 nan 0.000 0.515 208 D N 0.840 120.470 120.400 -1.284 0.000 2.403 208 D HA -0.181 4.458 4.640 -0.000 0.000 0.227 208 D C 0.999 177.088 176.300 -0.351 0.000 0.995 208 D CA 0.800 54.273 54.000 -0.879 0.000 0.928 208 D CB -0.372 39.921 40.800 -0.846 0.000 0.887 208 D HN 0.540 nan 8.370 nan 0.000 0.529 209 R N -0.415 119.941 120.500 -0.239 0.000 2.577 209 R HA 0.414 4.754 4.340 -0.000 0.000 0.344 209 R C -0.096 176.158 176.300 -0.076 0.000 1.037 209 R CA -0.206 55.817 56.100 -0.127 0.000 1.102 209 R CB 0.861 31.101 30.300 -0.100 0.000 1.313 209 R HN 0.106 nan 8.270 nan 0.000 0.561 210 L N -0.120 121.064 121.223 -0.065 0.000 2.309 210 L HA 0.515 4.855 4.340 -0.000 0.000 0.261 210 L C -0.568 176.311 176.870 0.016 0.000 1.021 210 L CA -0.880 53.953 54.840 -0.011 0.000 0.823 210 L CB 2.518 44.581 42.059 0.007 0.000 1.366 210 L HN -0.035 nan 8.230 nan 0.000 0.423 211 E N 0.861 121.087 120.200 0.044 0.000 2.278 211 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 211 E C -1.835 174.822 176.600 0.096 0.000 0.890 211 E CA -0.456 55.971 56.400 0.045 0.000 0.770 211 E CB 2.947 32.630 29.700 -0.028 0.000 1.212 211 E HN 0.197 nan 8.360 nan 0.000 0.415 212 F N 1.603 121.466 119.950 -0.145 0.000 2.577 212 F HA 0.784 5.311 4.527 -0.000 0.000 0.318 212 F C -0.980 174.690 175.800 -0.218 0.000 1.065 212 F CA -0.476 57.333 58.000 -0.318 0.000 0.929 212 F CB 1.986 40.578 39.000 -0.680 0.000 1.237 212 F HN 0.531 nan 8.300 nan 0.000 0.468 213 A N 1.556 124.034 122.820 -0.571 0.000 2.566 213 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 213 A C -1.261 176.197 177.584 -0.210 0.000 1.059 213 A CA -0.359 51.588 52.037 -0.151 0.000 0.691 213 A CB 1.325 20.260 19.000 -0.107 0.000 1.282 213 A HN 0.852 nan 8.150 nan 0.000 0.401 214 T N -0.718 113.896 114.554 0.100 0.000 2.893 214 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 214 T C -0.756 173.957 174.700 0.022 0.000 1.027 214 T CA -0.384 61.754 62.100 0.064 0.000 0.988 214 T CB 1.083 70.101 68.868 0.250 0.000 1.043 214 T HN 0.531 nan 8.240 nan 0.000 0.461 215 I N 3.078 123.663 120.570 0.025 0.000 2.388 215 I HA 0.434 4.604 4.170 -0.000 0.000 0.281 215 I C 0.638 176.830 176.117 0.125 0.000 1.046 215 I CA -0.643 60.712 61.300 0.092 0.000 1.187 215 I CB 0.753 38.871 38.000 0.197 0.000 1.351 215 I HN 0.545 nan 8.210 nan 0.000 0.472 216 R N 2.888 123.463 120.500 0.125 0.000 3.378 216 R HA 0.768 5.108 4.340 -0.000 0.000 0.224 216 R C 0.569 176.979 176.300 0.184 0.000 1.689 216 R CA -0.315 55.865 56.100 0.133 0.000 0.985 216 R CB 0.924 31.280 30.300 0.094 0.000 1.957 216 R HN 0.521 nan 8.270 nan 0.000 0.541 217 A N -0.125 122.709 122.820 0.023 0.000 1.964 217 A HA 0.072 4.392 4.320 -0.000 0.000 0.198 217 A C 1.059 178.645 177.584 0.003 0.000 1.599 217 A CA 0.183 52.229 52.037 0.016 0.000 0.968 217 A CB -0.319 18.692 19.000 0.019 0.000 1.029 217 A HN 0.723 nan 8.150 nan 0.000 0.508 218 N N 0.492 119.191 118.700 -0.003 0.000 2.523 218 N HA 0.039 4.779 4.740 -0.000 0.000 0.208 218 N C 0.537 176.033 175.510 -0.023 0.000 1.313 218 N CA 0.765 53.808 53.050 -0.012 0.000 0.853 218 N CB -0.152 38.325 38.487 -0.016 0.000 1.090 218 N HN 0.574 nan 8.380 nan 0.000 0.463 219 E N -0.512 119.674 120.200 -0.022 0.000 3.228 219 E HA -0.347 4.003 4.350 -0.000 0.000 0.299 219 E C -1.161 175.416 176.600 -0.038 0.000 1.446 219 E CA 1.487 57.872 56.400 -0.025 0.000 1.835 219 E CB -0.618 29.082 29.700 -0.001 0.000 1.933 219 E HN 0.369 nan 8.360 nan 0.000 0.511 220 Y N 0.048 120.352 120.300 0.008 0.000 2.527 220 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 220 Y C -1.532 174.405 175.900 0.061 0.000 1.216 220 Y CA -0.811 57.306 58.100 0.029 0.000 1.152 220 Y CB 1.006 39.476 38.460 0.016 0.000 1.342 220 Y HN 0.380 nan 8.280 nan 0.000 0.465 221 Q N 5.651 125.223 119.800 -0.380 0.000 2.290 221 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 221 Q C -1.344 174.156 176.000 -0.834 0.000 0.941 221 Q CA -0.842 54.721 55.803 -0.399 0.000 0.912 221 Q CB 2.144 30.799 28.738 -0.138 0.000 1.244 221 Q HN 0.461 nan 8.270 nan 0.000 0.441 222 K N 4.185 124.268 120.400 -0.529 0.000 2.535 222 K HA 0.406 4.726 4.320 -0.000 0.000 0.253 222 K C -1.083 175.513 176.600 -0.007 0.000 0.953 222 K CA -0.384 55.652 56.287 -0.418 0.000 0.863 222 K CB 0.853 33.111 32.500 -0.403 0.000 1.111 222 K HN 0.596 nan 8.250 nan 0.000 0.431 223 I N 6.376 126.963 120.570 0.028 0.000 2.361 223 I HA 0.195 4.365 4.170 -0.000 0.000 0.282 223 I C -0.217 176.058 176.117 0.263 0.000 1.075 223 I CA -0.774 60.632 61.300 0.175 0.000 1.205 223 I CB 0.172 38.213 38.000 0.068 0.000 1.406 223 I HN 0.545 nan 8.210 nan 0.000 0.481 224 F N 5.112 125.101 119.950 0.064 0.000 2.637 224 F HA -0.107 4.420 4.527 -0.000 0.000 0.372 224 F C 1.190 177.034 175.800 0.073 0.000 1.107 224 F CA 0.205 58.260 58.000 0.092 0.000 1.325 224 F CB 0.244 39.337 39.000 0.156 0.000 1.016 224 F HN 0.396 nan 8.300 nan 0.000 0.593 225 K N 4.362 124.889 120.400 0.211 0.000 2.090 225 K HA 0.211 4.531 4.320 -0.000 0.000 0.249 225 K C -1.814 174.889 176.600 0.172 0.000 0.995 225 K CA -1.574 54.800 56.287 0.145 0.000 0.914 225 K CB 0.424 32.973 32.500 0.082 0.000 1.057 225 K HN 0.166 nan 8.250 nan 0.000 0.462 226 P HA -0.294 nan 4.420 nan 0.000 0.216 226 P C 1.348 178.745 177.300 0.161 0.000 1.167 226 P CA 1.558 64.799 63.100 0.235 0.000 0.914 226 P CB 0.210 32.054 31.700 0.241 0.000 0.793 227 Q N 0.048 119.879 119.800 0.051 0.000 2.135 227 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 227 Q C 1.947 177.946 176.000 -0.003 0.000 0.981 227 Q CA 1.795 57.570 55.803 -0.045 0.000 0.856 227 Q CB -0.798 27.917 28.738 -0.037 0.000 0.902 227 Q HN 0.348 nan 8.270 nan 0.000 0.425 228 E N -0.458 119.786 120.200 0.074 0.000 2.153 228 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 228 E C 1.935 178.668 176.600 0.222 0.000 0.988 228 E CA 1.183 57.661 56.400 0.129 0.000 0.811 228 E CB -0.112 29.658 29.700 0.117 0.000 0.746 228 E HN 0.469 nan 8.360 nan 0.000 0.466 229 I N 1.040 121.729 120.570 0.198 0.000 2.333 229 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 229 I C 2.583 178.713 176.117 0.021 0.000 1.106 229 I CA 0.826 62.178 61.300 0.086 0.000 1.411 229 I CB -0.140 37.933 38.000 0.121 0.000 1.082 229 I HN -0.013 nan 8.210 nan 0.000 0.420 230 K N 0.943 121.341 120.400 -0.005 0.000 2.103 230 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 230 K C 1.495 178.036 176.600 -0.099 0.000 1.048 230 K CA 1.784 57.983 56.287 -0.146 0.000 0.930 230 K CB 0.046 32.239 32.500 -0.512 0.000 0.716 230 K HN 0.242 nan 8.250 nan 0.000 0.444 231 D N 0.767 121.130 120.400 -0.062 0.000 2.092 231 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 231 D C 1.793 178.074 176.300 -0.032 0.000 0.978 231 D CA 0.978 54.954 54.000 -0.040 0.000 0.861 231 D CB -0.484 40.308 40.800 -0.014 0.000 1.005 231 D HN 0.168 nan 8.370 nan 0.000 0.450 232 I N 0.589 121.150 120.570 -0.013 0.000 2.367 232 I HA -0.257 3.913 4.170 -0.000 0.000 0.256 232 I C 1.873 177.927 176.117 -0.105 0.000 1.132 232 I CA 0.952 62.222 61.300 -0.049 0.000 1.397 232 I CB -0.072 37.881 38.000 -0.078 0.000 1.074 232 I HN -0.049 nan 8.210 nan 0.000 0.435 233 L N -0.734 120.427 121.223 -0.102 0.000 2.109 233 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 233 L C 2.365 179.203 176.870 -0.054 0.000 1.086 233 L CA 1.427 56.214 54.840 -0.089 0.000 0.760 233 L CB -0.502 41.526 42.059 -0.050 0.000 0.910 233 L HN 0.140 nan 8.230 nan 0.000 0.437 234 V N -0.750 119.137 119.914 -0.045 0.000 2.379 234 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 234 V C 2.546 178.622 176.094 -0.030 0.000 1.044 234 V CA 1.111 63.391 62.300 -0.034 0.000 1.036 234 V CB -0.666 31.136 31.823 -0.035 0.000 0.664 234 V HN 0.336 nan 8.190 nan 0.000 0.453 235 K N 1.184 121.566 120.400 -0.031 0.000 1.991 235 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 235 K C 2.185 178.772 176.600 -0.023 0.000 1.049 235 K CA 2.103 58.377 56.287 -0.022 0.000 0.932 235 K CB -1.714 30.777 32.500 -0.015 0.000 0.717 235 K HN 0.668 nan 8.250 nan 0.000 0.441 236 T N -1.325 113.208 114.554 -0.035 0.000 3.139 236 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 236 T C 1.050 175.735 174.700 -0.025 0.000 1.164 236 T CA 0.769 62.850 62.100 -0.032 0.000 1.075 236 T CB -0.769 68.067 68.868 -0.053 0.000 0.904 236 T HN 0.456 nan 8.240 nan 0.000 0.540 237 G N 0.990 109.777 108.800 -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 0.154 45.243 45.100 -0.017 0.000 0.919 237 G HN 0.646 nan 8.290 nan 0.000 0.496 238 I N -0.418 120.140 120.570 -0.021 0.000 4.541 238 I HA 0.058 4.228 4.170 -0.000 0.000 0.337 238 I C 1.374 177.484 176.117 -0.011 0.000 1.338 238 I CA 0.135 61.425 61.300 -0.017 0.000 1.244 238 I CB 0.074 38.059 38.000 -0.025 0.000 1.417 238 I HN 0.287 nan 8.210 nan 0.000 0.501 239 T N 0.000 114.546 114.554 -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 62.094 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