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 1fsa_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VAAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GARYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 D N 0.290 120.694 120.400 0.007 0.000 1.989 2 D HA 0.113 4.753 4.640 -0.000 0.000 0.259 2 D C 0.231 176.533 176.300 0.004 0.000 0.992 2 D CA 1.314 55.316 54.000 0.005 0.000 0.912 2 D CB 0.319 41.122 40.800 0.005 0.000 1.083 2 D HN 0.510 nan 8.370 nan 0.000 0.441 3 Q N -1.412 118.391 119.800 0.005 0.000 2.451 3 Q HA 0.703 5.043 4.340 -0.000 0.000 0.281 3 Q C -0.835 175.170 176.000 0.008 0.000 1.099 3 Q CA -0.899 54.906 55.803 0.004 0.000 0.806 3 Q CB 2.791 31.531 28.738 0.003 0.000 1.419 3 Q HN 0.346 nan 8.270 nan 0.000 0.427 4 A N -0.011 122.814 122.820 0.007 0.000 5.993 4 A HA 0.881 5.201 4.320 -0.000 0.000 0.146 4 A C -1.345 176.249 177.584 0.016 0.000 0.931 4 A CA 0.349 52.396 52.037 0.016 0.000 1.254 4 A CB -0.440 18.575 19.000 0.024 0.000 2.393 4 A HN 0.762 nan 8.150 nan 0.000 1.132 5 A N -1.214 121.625 122.820 0.032 0.000 2.218 5 A HA 0.745 5.065 4.320 -0.000 0.000 0.198 5 A C -0.989 176.622 177.584 0.045 0.000 1.857 5 A CA 0.147 52.211 52.037 0.045 0.000 1.620 5 A CB -0.224 18.828 19.000 0.087 0.000 1.424 5 A HN 1.272 nan 8.150 nan 0.000 0.562 6 F N 1.882 121.836 119.950 0.008 0.000 2.361 6 F HA 0.594 5.121 4.527 -0.000 0.000 0.364 6 F C -1.039 174.767 175.800 0.010 0.000 1.117 6 F CA -1.272 56.733 58.000 0.009 0.000 1.071 6 F CB 1.159 40.164 39.000 0.008 0.000 1.188 6 F HN 0.294 nan 8.300 nan 0.000 0.464 7 D N 3.619 124.191 120.400 0.287 0.000 2.346 7 D HA 0.218 4.858 4.640 -0.000 0.000 0.255 7 D C -1.073 175.344 176.300 0.195 0.000 1.276 7 D CA -0.128 53.999 54.000 0.211 0.000 0.941 7 D CB 0.993 41.854 40.800 0.101 0.000 1.199 7 D HN 0.303 nan 8.370 nan 0.000 0.537 8 T N 3.498 118.214 114.554 0.270 0.000 2.832 8 T HA 0.409 4.759 4.350 -0.000 0.000 0.313 8 T C -0.184 174.590 174.700 0.122 0.000 1.035 8 T CA -0.747 61.474 62.100 0.201 0.000 0.950 8 T CB 0.222 69.249 68.868 0.265 0.000 0.984 8 T HN 0.160 nan 8.240 nan 0.000 0.486 9 N N 2.597 121.353 118.700 0.093 0.000 2.321 9 N HA 0.515 5.255 4.740 -0.000 0.000 0.299 9 N C -1.086 174.468 175.510 0.073 0.000 1.048 9 N CA -0.712 52.385 53.050 0.078 0.000 0.836 9 N CB 2.274 40.806 38.487 0.075 0.000 1.269 9 N HN 0.454 nan 8.380 nan 0.000 0.486 10 I N 2.208 122.821 120.570 0.073 0.000 2.390 10 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 10 I C -1.112 175.065 176.117 0.099 0.000 1.016 10 I CA -0.724 60.623 61.300 0.077 0.000 1.151 10 I CB 0.918 38.957 38.000 0.065 0.000 1.293 10 I HN 0.163 nan 8.210 nan 0.000 0.458 11 V N 7.057 127.045 119.914 0.124 0.000 2.368 11 V HA 0.381 4.501 4.120 -0.000 0.000 0.266 11 V C 0.535 176.768 176.094 0.231 0.000 1.045 11 V CA -0.315 62.096 62.300 0.185 0.000 0.899 11 V CB 0.809 32.768 31.823 0.226 0.000 1.006 11 V HN 0.816 nan 8.190 nan 0.000 0.470 12 T N 2.529 117.206 114.554 0.205 0.000 2.867 12 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 12 T C 0.936 175.736 174.700 0.167 0.000 1.000 12 T CA -0.648 61.569 62.100 0.195 0.000 1.042 12 T CB 1.782 70.725 68.868 0.124 0.000 0.973 12 T HN 0.284 nan 8.240 nan 0.000 0.465 13 L N 2.676 123.926 121.223 0.045 0.000 2.011 13 L HA -0.175 4.164 4.340 -0.000 0.000 0.225 13 L C 2.801 179.592 176.870 -0.132 0.000 1.084 13 L CA 2.750 57.350 54.840 -0.400 0.000 0.791 13 L CB -1.360 40.350 42.059 -0.582 0.000 0.898 13 L HN 1.029 nan 8.230 nan 0.000 0.440 14 T N -1.406 113.120 114.554 -0.047 0.000 2.685 14 T HA -0.322 4.027 4.350 -0.000 0.000 0.268 14 T C 2.036 176.754 174.700 0.030 0.000 1.034 14 T CA 1.914 64.006 62.100 -0.014 0.000 1.149 14 T CB -0.246 68.624 68.868 0.003 0.000 0.860 14 T HN 0.493 nan 8.240 nan 0.000 0.449 15 R N -0.323 120.220 120.500 0.071 0.000 2.070 15 R HA -0.041 4.299 4.340 -0.000 0.000 0.233 15 R C 2.084 178.453 176.300 0.115 0.000 1.137 15 R CA 2.047 58.199 56.100 0.086 0.000 0.945 15 R CB -1.212 29.154 30.300 0.110 0.000 0.845 15 R HN 0.487 nan 8.270 nan 0.000 0.430 16 F N 0.608 120.567 119.950 0.015 0.000 2.025 16 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 16 F C 1.979 177.767 175.800 -0.020 0.000 1.132 16 F CA 2.119 60.141 58.000 0.037 0.000 1.191 16 F CB -0.879 38.194 39.000 0.121 0.000 0.963 16 F HN -0.086 nan 8.300 nan 0.000 0.481 17 V N 0.576 120.648 119.914 0.263 0.000 2.370 17 V HA -0.371 3.748 4.120 -0.000 0.000 0.252 17 V C 2.360 178.423 176.094 -0.052 0.000 1.068 17 V CA 2.305 64.652 62.300 0.079 0.000 1.061 17 V CB -0.684 31.155 31.823 0.027 0.000 0.656 17 V HN 0.587 nan 8.190 nan 0.000 0.455 18 M N -0.619 118.961 119.600 -0.033 0.000 2.098 18 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 18 M C 2.049 178.306 176.300 -0.072 0.000 1.072 18 M CA 1.775 57.050 55.300 -0.042 0.000 1.133 18 M CB -0.566 32.025 32.600 -0.016 0.000 1.344 18 M HN 0.184 nan 8.290 nan 0.000 0.414 19 E N 0.060 120.204 120.200 -0.092 0.000 2.012 19 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 19 E C 2.069 178.569 176.600 -0.166 0.000 1.007 19 E CA 1.374 57.707 56.400 -0.112 0.000 0.816 19 E CB -0.628 29.007 29.700 -0.109 0.000 0.762 19 E HN 0.540 nan 8.360 nan 0.000 0.451 20 Q N -0.405 119.211 119.800 -0.306 0.000 2.156 20 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 20 Q C 2.152 178.057 176.000 -0.158 0.000 0.995 20 Q CA 1.768 57.383 55.803 -0.313 0.000 0.877 20 Q CB -0.854 27.560 28.738 -0.541 0.000 0.920 20 Q HN 0.414 nan 8.270 nan 0.000 0.416 21 G N 0.185 108.913 108.800 -0.120 0.000 2.422 21 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 21 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 21 G C 1.550 176.422 174.900 -0.045 0.000 1.140 21 G CA 0.443 45.505 45.100 -0.063 0.000 0.775 21 G HN 0.294 nan 8.290 nan 0.000 0.545 22 R N 0.368 120.836 120.500 -0.053 0.000 2.092 22 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 22 R C 2.560 178.840 176.300 -0.033 0.000 1.119 22 R CA 1.213 57.292 56.100 -0.036 0.000 0.970 22 R CB -0.188 30.091 30.300 -0.035 0.000 0.864 22 R HN 0.274 nan 8.270 nan 0.000 0.440 23 K N 0.550 120.922 120.400 -0.047 0.000 2.057 23 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 23 K C 2.126 178.711 176.600 -0.025 0.000 1.049 23 K CA 1.341 57.605 56.287 -0.038 0.000 0.931 23 K CB -0.140 32.328 32.500 -0.054 0.000 0.714 23 K HN 0.133 nan 8.250 nan 0.000 0.440 24 A N 0.987 123.791 122.820 -0.028 0.000 2.070 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 24 A C 1.185 178.769 177.584 -0.000 0.000 1.159 24 A CA 1.289 53.321 52.037 -0.009 0.000 0.656 24 A CB -0.463 18.535 19.000 -0.004 0.000 0.800 24 A HN 0.443 nan 8.150 nan 0.000 0.453 25 R N -2.361 118.136 120.500 -0.006 0.000 3.878 25 R HA -0.156 4.183 4.340 -0.000 0.000 0.330 25 R C 0.560 176.865 176.300 0.007 0.000 1.186 25 R CA 0.388 56.488 56.100 -0.001 0.000 0.885 25 R CB -2.062 28.238 30.300 0.000 0.000 1.377 25 R HN 0.746 nan 8.270 nan 0.000 0.523 26 G N -1.081 107.726 108.800 0.012 0.000 2.537 26 G HA2 0.230 4.190 3.960 -0.000 0.000 0.273 26 G HA3 0.230 4.190 3.960 -0.000 0.000 0.273 26 G C 1.178 176.091 174.900 0.022 0.000 1.189 26 G CA 0.040 45.156 45.100 0.026 0.000 0.881 26 G HN 0.339 nan 8.290 nan 0.000 0.535 27 T N -2.143 112.431 114.554 0.032 0.000 2.720 27 T HA 0.167 4.517 4.350 -0.000 0.000 0.268 27 T C 1.765 176.477 174.700 0.020 0.000 1.037 27 T CA 1.768 63.883 62.100 0.025 0.000 1.144 27 T CB -0.268 68.618 68.868 0.030 0.000 0.864 27 T HN 2.090 nan 8.240 nan 0.000 0.444 28 G N 0.231 109.049 108.800 0.030 0.000 2.234 28 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.153 28 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.153 28 G C 0.500 175.413 174.900 0.021 0.000 1.013 28 G CA 0.686 45.794 45.100 0.013 0.000 0.712 28 G HN 0.587 nan 8.290 nan 0.000 0.491 29 E N -0.006 120.231 120.200 0.061 0.000 2.077 29 E HA 0.005 4.354 4.350 -0.000 0.000 0.193 29 E C 2.344 178.955 176.600 0.019 0.000 0.989 29 E CA 1.763 58.218 56.400 0.092 0.000 0.800 29 E CB -0.129 29.687 29.700 0.192 0.000 0.746 29 E HN 0.601 nan 8.360 nan 0.000 0.452 30 M N -0.246 119.338 119.600 -0.027 0.000 2.062 30 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 30 M C 2.159 178.356 176.300 -0.172 0.000 1.076 30 M CA 2.147 57.289 55.300 -0.263 0.000 1.122 30 M CB -0.349 32.121 32.600 -0.218 0.000 1.312 30 M HN 0.089 nan 8.290 nan 0.000 0.412 31 T N 0.917 115.416 114.554 -0.092 0.000 2.718 31 T HA -0.266 4.083 4.350 -0.000 0.000 0.266 31 T C 1.759 176.413 174.700 -0.078 0.000 1.033 31 T CA 1.744 63.800 62.100 -0.074 0.000 1.151 31 T CB -0.354 68.486 68.868 -0.045 0.000 0.853 31 T HN 0.471 nan 8.240 nan 0.000 0.466 32 Q N 0.108 119.871 119.800 -0.061 0.000 1.993 32 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 32 Q C 2.489 178.437 176.000 -0.087 0.000 0.984 32 Q CA 1.199 56.973 55.803 -0.047 0.000 0.837 32 Q CB -0.929 27.807 28.738 -0.002 0.000 0.902 32 Q HN 0.452 nan 8.270 nan 0.000 0.423 33 L N 0.890 122.039 121.223 -0.123 0.000 2.021 33 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 33 L C 2.256 179.006 176.870 -0.199 0.000 1.074 33 L CA 1.666 56.401 54.840 -0.174 0.000 0.760 33 L CB -0.747 41.148 42.059 -0.273 0.000 0.889 33 L HN 0.200 nan 8.230 nan 0.000 0.433 34 L N -0.545 120.564 121.223 -0.190 0.000 2.079 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 34 L C 2.272 179.025 176.870 -0.195 0.000 1.081 34 L CA 1.358 56.086 54.840 -0.187 0.000 0.752 34 L CB -0.730 41.248 42.059 -0.135 0.000 0.896 34 L HN 0.456 nan 8.230 nan 0.000 0.433 35 N N -0.619 117.992 118.700 -0.149 0.000 2.300 35 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 35 N C 1.957 177.385 175.510 -0.136 0.000 1.016 35 N CA 1.220 54.193 53.050 -0.129 0.000 0.876 35 N CB -0.023 38.416 38.487 -0.081 0.000 0.979 35 N HN 0.191 nan 8.380 nan 0.000 0.432 36 S N 1.084 116.699 115.700 -0.142 0.000 2.419 36 S HA -0.048 4.421 4.470 -0.000 0.000 0.233 36 S C 1.826 176.303 174.600 -0.204 0.000 1.016 36 S CA 0.428 58.541 58.200 -0.146 0.000 0.974 36 S CB -0.060 63.058 63.200 -0.137 0.000 0.786 36 S HN 0.141 nan 8.310 nan 0.000 0.492 37 L N 1.146 122.202 121.223 -0.278 0.000 2.072 37 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 37 L C 2.501 179.178 176.870 -0.322 0.000 1.079 37 L CA 0.983 55.585 54.840 -0.397 0.000 0.752 37 L CB -1.367 40.325 42.059 -0.612 0.000 0.906 37 L HN 0.365 nan 8.230 nan 0.000 0.436 38 C N -0.741 118.390 119.300 -0.282 0.000 2.398 38 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 38 C C 2.837 177.801 174.990 -0.043 0.000 1.222 38 C CA 1.794 60.679 59.018 -0.222 0.000 1.746 38 C CB -0.809 26.813 27.740 -0.197 0.000 2.039 38 C HN 0.571 nan 8.230 nan 0.000 0.470 39 T N -0.036 114.480 114.554 -0.063 0.000 2.857 39 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 39 T C 1.949 176.621 174.700 -0.048 0.000 1.048 39 T CA 1.356 63.438 62.100 -0.030 0.000 1.139 39 T CB -0.325 68.513 68.868 -0.050 0.000 0.874 39 T HN 0.653 nan 8.240 nan 0.000 0.455 40 A N 1.004 123.763 122.820 -0.102 0.000 1.858 40 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 40 A C 2.528 180.082 177.584 -0.051 0.000 1.190 40 A CA 1.517 53.487 52.037 -0.112 0.000 0.617 40 A CB -1.144 17.741 19.000 -0.192 0.000 0.827 40 A HN 0.334 nan 8.150 nan 0.000 0.443 41 V N -0.030 119.875 119.914 -0.014 0.000 2.278 41 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 41 V C 3.060 179.230 176.094 0.127 0.000 1.062 41 V CA 2.298 64.680 62.300 0.138 0.000 1.038 41 V CB -1.303 30.624 31.823 0.174 0.000 0.646 41 V HN 0.648 nan 8.190 nan 0.000 0.447 42 A N -0.360 122.539 122.820 0.132 0.000 1.898 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 42 A C 2.387 179.922 177.584 -0.081 0.000 1.181 42 A CA 1.983 54.031 52.037 0.018 0.000 0.620 42 A CB -0.730 18.283 19.000 0.021 0.000 0.819 42 A HN 0.602 nan 8.150 nan 0.000 0.442 43 A N -0.273 122.505 122.820 -0.071 0.000 1.969 43 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 43 A C 2.053 179.559 177.584 -0.130 0.000 1.169 43 A CA 1.382 53.363 52.037 -0.094 0.000 0.635 43 A CB -0.522 18.431 19.000 -0.077 0.000 0.810 43 A HN 0.505 nan 8.150 nan 0.000 0.445 44 I N -1.348 119.132 120.570 -0.150 0.000 2.406 44 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 44 I C 2.700 178.564 176.117 -0.423 0.000 1.122 44 I CA 1.074 62.252 61.300 -0.202 0.000 1.431 44 I CB -0.253 37.689 38.000 -0.097 0.000 1.087 44 I HN 0.282 nan 8.210 nan 0.000 0.424 45 S N 0.295 115.661 115.700 -0.556 0.000 2.370 45 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 45 S C 2.103 176.502 174.600 -0.337 0.000 1.033 45 S CA 2.193 60.001 58.200 -0.654 0.000 1.011 45 S CB -0.237 62.718 63.200 -0.409 0.000 0.852 45 S HN 0.425 nan 8.310 nan 0.000 0.457 46 T N 1.864 116.281 114.554 -0.228 0.000 2.746 46 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 46 T C 2.000 176.619 174.700 -0.135 0.000 1.039 46 T CA 1.295 63.303 62.100 -0.153 0.000 1.142 46 T CB -0.541 68.254 68.868 -0.121 0.000 0.866 46 T HN 0.479 nan 8.240 nan 0.000 0.444 47 A N 0.929 123.663 122.820 -0.143 0.000 1.877 47 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 47 A C 2.565 180.087 177.584 -0.102 0.000 1.186 47 A CA 1.369 53.341 52.037 -0.109 0.000 0.620 47 A CB -1.019 17.924 19.000 -0.097 0.000 0.822 47 A HN 0.357 nan 8.150 nan 0.000 0.443 48 V N -0.205 119.622 119.914 -0.144 0.000 2.469 48 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 48 V C 2.274 178.328 176.094 -0.066 0.000 1.064 48 V CA 2.131 64.372 62.300 -0.099 0.000 1.066 48 V CB -0.812 30.930 31.823 -0.134 0.000 0.667 48 V HN 0.449 nan 8.190 nan 0.000 0.461 49 R N 0.178 120.627 120.500 -0.085 0.000 2.335 49 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 49 R C 0.452 176.730 176.300 -0.037 0.000 0.940 49 R CA -0.146 55.924 56.100 -0.050 0.000 1.086 49 R CB -0.426 29.840 30.300 -0.057 0.000 1.073 49 R HN 0.322 nan 8.270 nan 0.000 0.504 50 K N -0.453 119.920 120.400 -0.044 0.000 3.451 50 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 50 K C -0.590 175.990 176.600 -0.033 0.000 0.944 50 K CA 1.006 57.270 56.287 -0.038 0.000 0.734 50 K CB -2.112 30.375 32.500 -0.020 0.000 1.437 50 K HN 0.337 nan 8.250 nan 0.000 0.454 51 A N 0.118 122.911 122.820 -0.046 0.000 2.354 51 A HA 0.544 4.864 4.320 -0.000 0.000 0.281 51 A C 1.473 179.034 177.584 -0.038 0.000 1.174 51 A CA 0.739 52.752 52.037 -0.038 0.000 0.828 51 A CB 0.503 19.472 19.000 -0.053 0.000 1.099 51 A HN 1.148 nan 8.150 nan 0.000 0.516 52 G N 2.077 110.871 108.800 -0.010 0.000 2.176 52 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 52 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 52 G C 0.867 175.779 174.900 0.021 0.000 0.986 52 G CA 0.473 45.577 45.100 0.007 0.000 0.643 52 G HN 1.295 nan 8.290 nan 0.000 0.522 53 I N 1.698 122.264 120.570 -0.007 0.000 2.381 53 I HA -0.001 4.169 4.170 -0.000 0.000 0.255 53 I C 2.732 178.843 176.117 -0.011 0.000 1.140 53 I CA 2.538 63.809 61.300 -0.048 0.000 1.404 53 I CB -0.493 37.499 38.000 -0.014 0.000 1.075 53 I HN 0.623 nan 8.210 nan 0.000 0.433 54 A N -0.605 122.257 122.820 0.071 0.000 1.933 54 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 54 A C 2.321 179.944 177.584 0.065 0.000 1.175 54 A CA 1.840 53.932 52.037 0.092 0.000 0.628 54 A CB -1.096 17.945 19.000 0.069 0.000 0.814 54 A HN 0.637 nan 8.150 nan 0.000 0.444 55 H N -1.018 118.042 119.070 -0.017 0.000 2.387 55 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 55 H C 2.107 177.412 175.328 -0.037 0.000 1.090 55 H CA 1.676 57.712 56.048 -0.021 0.000 1.332 55 H CB -0.121 29.620 29.762 -0.034 0.000 1.386 55 H HN 0.487 nan 8.280 nan 0.000 0.516 56 L N 0.491 121.720 121.223 0.011 0.000 2.201 56 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 56 L C 0.419 177.231 176.870 -0.097 0.000 1.105 56 L CA 1.055 55.819 54.840 -0.127 0.000 0.775 56 L CB -0.002 41.862 42.059 -0.324 0.000 0.913 56 L HN 0.143 nan 8.230 nan 0.000 0.440 57 Y N 0.275 120.585 120.300 0.016 0.000 2.813 57 Y HA 0.388 4.938 4.550 -0.000 0.000 0.378 57 Y C 1.327 177.215 175.900 -0.020 0.000 1.023 57 Y CA -0.873 57.226 58.100 -0.001 0.000 1.567 57 Y CB -0.024 38.436 38.460 -0.001 0.000 1.492 57 Y HN 0.204 nan 8.280 nan 0.000 0.533 58 G N 0.306 109.173 108.800 0.111 0.000 2.166 58 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.260 58 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.260 58 G C 1.407 176.294 174.900 -0.022 0.000 0.986 58 G CA 0.849 45.971 45.100 0.036 0.000 0.683 58 G HN 0.603 nan 8.290 nan 0.000 0.527 59 I N 0.313 120.843 120.570 -0.066 0.000 2.252 59 I HA 0.034 4.203 4.170 -0.000 0.000 0.245 59 I C 2.678 178.689 176.117 -0.176 0.000 1.102 59 I CA 1.834 63.061 61.300 -0.122 0.000 1.385 59 I CB -0.096 37.809 38.000 -0.158 0.000 1.064 59 I HN 0.332 nan 8.210 nan 0.000 0.414 60 A N -0.080 122.578 122.820 -0.269 0.000 2.259 60 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 60 A C 1.495 179.033 177.584 -0.076 0.000 1.201 60 A CA 0.701 52.614 52.037 -0.207 0.000 0.824 60 A CB -0.675 18.181 19.000 -0.240 0.000 0.838 60 A HN 0.694 nan 8.150 nan 0.000 0.485 61 G N -1.941 106.826 108.800 -0.055 0.000 2.144 61 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 61 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 61 G C 0.554 175.454 174.900 0.001 0.000 0.988 61 G CA 0.640 45.728 45.100 -0.020 0.000 0.659 61 G HN 1.656 nan 8.290 nan 0.000 0.522 62 S N -0.825 114.880 115.700 0.008 0.000 3.641 62 S HA -0.259 4.211 4.470 -0.000 0.000 0.346 62 S C 2.566 177.183 174.600 0.027 0.000 1.074 62 S CA 1.966 60.186 58.200 0.034 0.000 1.026 62 S CB -1.830 61.400 63.200 0.050 0.000 0.908 62 S HN 2.519 nan 8.310 nan 0.000 0.479 63 T N 0.285 114.853 114.554 0.024 0.000 2.238 63 T HA -0.289 4.061 4.350 -0.000 0.000 0.209 63 T C 0.970 175.683 174.700 0.022 0.000 1.608 63 T CA 2.210 64.324 62.100 0.024 0.000 1.140 63 T CB -0.658 68.231 68.868 0.035 0.000 0.854 63 T HN 0.733 nan 8.240 nan 0.000 0.402 64 N N 0.352 119.065 118.700 0.022 0.000 2.160 64 N HA 0.342 5.082 4.740 -0.000 0.000 0.226 64 N C -0.840 174.676 175.510 0.011 0.000 1.256 64 N CA -0.141 52.918 53.050 0.015 0.000 0.890 64 N CB 1.072 39.566 38.487 0.011 0.000 1.116 64 N HN 0.466 nan 8.380 nan 0.000 0.517 65 V N 0.401 120.323 119.914 0.014 0.000 2.546 65 V HA 0.600 4.720 4.120 -0.000 0.000 0.284 65 V C 0.177 176.271 176.094 0.000 0.000 1.050 65 V CA -0.244 62.055 62.300 -0.002 0.000 0.981 65 V CB 1.261 33.079 31.823 -0.009 0.000 0.990 65 V HN 0.070 nan 8.190 nan 0.000 0.474 66 T N 2.537 117.083 114.554 -0.014 0.000 3.105 66 T HA 0.531 4.881 4.350 -0.000 0.000 0.321 66 T C 0.102 174.791 174.700 -0.018 0.000 1.135 66 T CA -0.325 61.780 62.100 0.009 0.000 1.053 66 T CB 1.671 70.556 68.868 0.028 0.000 1.133 66 T HN 1.091 nan 8.240 nan 0.000 0.463 67 G N 1.218 110.013 108.800 -0.008 0.000 2.457 67 G HA2 0.529 4.489 3.960 -0.000 0.000 0.316 67 G HA3 0.529 4.489 3.960 -0.000 0.000 0.316 67 G C -0.202 174.722 174.900 0.041 0.000 1.030 67 G CA -0.007 45.081 45.100 -0.022 0.000 1.073 67 G HN 0.779 nan 8.290 nan 0.000 0.430 68 D N 1.076 121.487 120.400 0.019 0.000 2.021 68 D HA -0.085 4.554 4.640 -0.000 0.000 0.046 68 D C 0.344 176.653 176.300 0.014 0.000 1.437 68 D CA -0.109 53.907 54.000 0.027 0.000 0.883 68 D CB -0.437 40.383 40.800 0.034 0.000 3.054 68 D HN 0.279 nan 8.370 nan 0.000 0.194 69 Q N 0.918 120.725 119.800 0.012 0.000 2.715 69 Q HA 0.476 4.816 4.340 -0.000 0.000 0.399 69 Q C -0.339 175.663 176.000 0.003 0.000 1.017 69 Q CA -0.296 55.512 55.803 0.008 0.000 1.077 69 Q CB 2.076 30.820 28.738 0.010 0.000 1.350 69 Q HN 0.141 nan 8.270 nan 0.000 0.421 70 V N -0.711 119.201 119.914 -0.003 0.000 5.886 70 V HA 0.203 4.323 4.120 -0.000 0.000 0.121 70 V C -0.101 175.985 176.094 -0.014 0.000 1.034 70 V CA -0.647 61.648 62.300 -0.009 0.000 1.307 70 V CB 0.383 32.198 31.823 -0.013 0.000 2.430 70 V HN 0.129 nan 8.190 nan 0.000 0.319 71 K N 2.079 122.465 120.400 -0.023 0.000 2.262 71 K HA 0.238 4.558 4.320 -0.000 0.000 0.288 71 K C -0.321 176.264 176.600 -0.025 0.000 1.090 71 K CA 0.028 56.299 56.287 -0.026 0.000 0.918 71 K CB 0.157 32.635 32.500 -0.037 0.000 1.139 71 K HN 0.293 nan 8.250 nan 0.000 0.462 72 K N 3.603 123.994 120.400 -0.015 0.000 2.144 72 K HA 0.141 4.461 4.320 -0.000 0.000 0.270 72 K C 1.131 177.727 176.600 -0.007 0.000 1.005 72 K CA -0.423 55.859 56.287 -0.009 0.000 0.932 72 K CB 0.844 33.344 32.500 -0.001 0.000 1.021 72 K HN 0.537 nan 8.250 nan 0.000 0.462 73 L N 2.508 123.730 121.223 -0.003 0.000 2.131 73 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 73 L C 1.036 177.916 176.870 0.016 0.000 1.092 73 L CA 1.562 56.403 54.840 0.002 0.000 0.759 73 L CB -0.239 41.825 42.059 0.009 0.000 0.903 73 L HN 0.803 nan 8.230 nan 0.000 0.435 74 D N -0.448 119.965 120.400 0.021 0.000 2.077 74 D HA -0.203 4.436 4.640 -0.000 0.000 0.193 74 D C 2.176 178.494 176.300 0.030 0.000 0.989 74 D CA 1.924 55.943 54.000 0.031 0.000 0.831 74 D CB -0.381 40.434 40.800 0.024 0.000 0.979 74 D HN 0.245 nan 8.370 nan 0.000 0.449 75 V N 0.023 119.948 119.914 0.018 0.000 2.282 75 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 75 V C 2.263 178.364 176.094 0.013 0.000 1.057 75 V CA 1.600 63.909 62.300 0.015 0.000 1.032 75 V CB -1.131 30.695 31.823 0.005 0.000 0.645 75 V HN 0.188 nan 8.190 nan 0.000 0.447 76 L N 1.600 122.824 121.223 0.002 0.000 2.012 76 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 76 L C 2.563 179.428 176.870 -0.007 0.000 1.073 76 L CA 2.537 57.371 54.840 -0.010 0.000 0.748 76 L CB -1.217 40.829 42.059 -0.022 0.000 0.891 76 L HN 0.431 nan 8.230 nan 0.000 0.431 77 S N -0.034 115.672 115.700 0.009 0.000 2.353 77 S HA -0.221 4.248 4.470 -0.000 0.000 0.222 77 S C 1.851 176.466 174.600 0.025 0.000 1.035 77 S CA 1.627 59.837 58.200 0.017 0.000 1.025 77 S CB -0.725 62.507 63.200 0.054 0.000 0.902 77 S HN 0.639 nan 8.310 nan 0.000 0.440 78 N N 1.274 120.017 118.700 0.072 0.000 2.223 78 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 78 N C 1.149 176.705 175.510 0.077 0.000 1.016 78 N CA 1.221 54.354 53.050 0.139 0.000 0.863 78 N CB -0.217 38.348 38.487 0.131 0.000 0.983 78 N HN 0.201 nan 8.380 nan 0.000 0.429 79 D N -0.269 120.148 120.400 0.028 0.000 2.084 79 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 79 D C 1.888 178.171 176.300 -0.028 0.000 0.985 79 D CA 0.629 54.631 54.000 0.003 0.000 0.826 79 D CB -0.419 40.376 40.800 -0.008 0.000 0.978 79 D HN 0.152 nan 8.370 nan 0.000 0.456 80 L N 0.549 121.744 121.223 -0.047 0.000 1.944 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.218 80 L C 2.647 179.442 176.870 -0.125 0.000 1.075 80 L CA 1.252 56.044 54.840 -0.079 0.000 0.767 80 L CB -0.903 41.106 42.059 -0.082 0.000 0.890 80 L HN -0.061 nan 8.230 nan 0.000 0.434 81 V N -0.252 119.552 119.914 -0.184 0.000 2.250 81 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 81 V C 2.361 178.276 176.094 -0.299 0.000 1.065 81 V CA 2.435 64.517 62.300 -0.362 0.000 1.039 81 V CB -0.588 30.818 31.823 -0.695 0.000 0.647 81 V HN 0.396 nan 8.190 nan 0.000 0.446 82 I N -0.052 120.441 120.570 -0.129 0.000 2.286 82 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 82 I C 2.397 178.479 176.117 -0.058 0.000 1.115 82 I CA 1.334 62.627 61.300 -0.011 0.000 1.392 82 I CB -0.467 37.596 38.000 0.105 0.000 1.065 82 I HN 0.395 nan 8.210 nan 0.000 0.418 83 N N 0.709 119.367 118.700 -0.071 0.000 2.022 83 N HA -0.134 4.606 4.740 -0.000 0.000 0.194 83 N C 1.935 177.380 175.510 -0.108 0.000 1.057 83 N CA 1.528 54.530 53.050 -0.080 0.000 0.849 83 N CB -0.807 37.639 38.487 -0.069 0.000 1.044 83 N HN 0.101 nan 8.380 nan 0.000 0.424 84 V N 1.886 121.729 119.914 -0.117 0.000 2.527 84 V HA -0.190 3.930 4.120 -0.000 0.000 0.255 84 V C 2.347 178.356 176.094 -0.142 0.000 1.081 84 V CA 1.270 63.495 62.300 -0.125 0.000 1.092 84 V CB -0.568 31.174 31.823 -0.135 0.000 0.673 84 V HN 0.258 nan 8.190 nan 0.000 0.470 85 L N -1.004 120.124 121.223 -0.158 0.000 2.127 85 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 85 L C 2.635 179.429 176.870 -0.126 0.000 1.080 85 L CA 1.262 56.013 54.840 -0.149 0.000 0.768 85 L CB -0.384 41.577 42.059 -0.163 0.000 0.924 85 L HN 0.241 nan 8.230 nan 0.000 0.444 86 K N 0.022 120.344 120.400 -0.129 0.000 2.032 86 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 86 K C 2.073 178.481 176.600 -0.319 0.000 1.048 86 K CA 1.794 57.979 56.287 -0.170 0.000 0.927 86 K CB -0.265 32.145 32.500 -0.150 0.000 0.712 86 K HN 0.275 nan 8.250 nan 0.000 0.441 87 S N 0.846 116.368 115.700 -0.298 0.000 2.595 87 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 87 S C 1.770 176.225 174.600 -0.242 0.000 0.974 87 S CA 1.268 59.238 58.200 -0.384 0.000 0.942 87 S CB -0.348 62.741 63.200 -0.185 0.000 0.766 87 S HN 0.301 nan 8.310 nan 0.000 0.536 88 S N 0.222 115.833 115.700 -0.150 0.000 2.489 88 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 88 S C 0.683 175.381 174.600 0.163 0.000 0.995 88 S CA 0.179 58.379 58.200 0.001 0.000 0.934 88 S CB -1.158 62.016 63.200 -0.043 0.000 0.771 88 S HN 0.575 nan 8.310 nan 0.000 0.522 89 F N 0.035 119.983 119.950 -0.003 0.000 3.057 89 F HA -0.255 4.272 4.527 -0.000 0.000 0.287 89 F C 1.205 177.025 175.800 0.034 0.000 0.834 89 F CA 0.377 58.385 58.000 0.013 0.000 1.147 89 F CB -1.584 37.420 39.000 0.008 0.000 1.245 89 F HN 0.436 nan 8.300 nan 0.000 0.509 90 A N -1.348 121.564 122.820 0.153 0.000 2.551 90 A HA 0.442 4.762 4.320 -0.000 0.000 0.252 90 A C 0.862 178.563 177.584 0.195 0.000 1.199 90 A CA 0.694 52.834 52.037 0.171 0.000 0.972 90 A CB 0.255 19.312 19.000 0.095 0.000 1.153 90 A HN 0.381 nan 8.150 nan 0.000 0.559 91 T N -2.842 111.783 114.554 0.119 0.000 2.855 91 T HA 0.438 4.788 4.350 -0.000 0.000 0.281 91 T C 0.596 175.353 174.700 0.094 0.000 1.007 91 T CA -0.066 62.109 62.100 0.126 0.000 1.009 91 T CB 1.260 70.175 68.868 0.078 0.000 0.983 91 T HN 0.683 nan 8.240 nan 0.000 0.455 92 C N 0.872 120.232 119.300 0.101 0.000 3.403 92 C HA 0.675 5.135 4.460 -0.000 0.000 0.317 92 C C 0.023 175.050 174.990 0.061 0.000 1.346 92 C CA -0.537 58.522 59.018 0.068 0.000 1.743 92 C CB -0.928 26.846 27.740 0.057 0.000 2.308 92 C HN 0.659 nan 8.230 nan 0.000 0.675 93 V N 2.581 122.544 119.914 0.082 0.000 2.653 93 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 93 V C -1.008 175.152 176.094 0.109 0.000 1.097 93 V CA -0.181 62.166 62.300 0.077 0.000 0.908 93 V CB 1.815 33.678 31.823 0.065 0.000 1.024 93 V HN 0.340 nan 8.190 nan 0.000 0.435 94 L N 5.532 126.814 121.223 0.099 0.000 2.298 94 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 94 L C -0.668 176.209 176.870 0.013 0.000 1.013 94 L CA -0.770 54.154 54.840 0.141 0.000 0.824 94 L CB 1.872 44.068 42.059 0.227 0.000 1.221 94 L HN 0.358 nan 8.230 nan 0.000 0.418 95 V N 1.940 121.825 119.914 -0.049 0.000 2.334 95 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 95 V C 0.352 176.163 176.094 -0.472 0.000 1.016 95 V CA -0.419 61.789 62.300 -0.153 0.000 0.832 95 V CB 1.501 33.313 31.823 -0.019 0.000 0.999 95 V HN 0.862 nan 8.190 nan 0.000 0.439 96 T N 1.175 115.343 114.554 -0.643 0.000 2.912 96 T HA 0.355 4.705 4.350 -0.000 0.000 0.288 96 T C 0.805 175.054 174.700 -0.752 0.000 1.030 96 T CA -0.430 61.012 62.100 -1.095 0.000 1.020 96 T CB 2.135 70.231 68.868 -1.286 0.000 1.056 96 T HN 0.627 nan 8.240 nan 0.000 0.480 97 E N 0.960 120.544 120.200 -1.027 0.000 2.058 97 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 97 E C 1.404 177.837 176.600 -0.279 0.000 0.997 97 E CA 1.417 57.360 56.400 -0.762 0.000 0.801 97 E CB 0.056 29.429 29.700 -0.545 0.000 0.746 97 E HN 0.711 nan 8.360 nan 0.000 0.450 98 E N 0.764 120.827 120.200 -0.228 0.000 2.418 98 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 98 E C -0.053 176.493 176.600 -0.089 0.000 1.026 98 E CA 0.333 56.664 56.400 -0.115 0.000 0.862 98 E CB 0.034 29.703 29.700 -0.052 0.000 0.799 98 E HN 0.187 nan 8.360 nan 0.000 0.518 99 D N 0.399 120.739 120.400 -0.100 0.000 2.381 99 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 99 D C 1.058 177.395 176.300 0.061 0.000 1.068 99 D CA -0.182 53.797 54.000 -0.035 0.000 0.832 99 D CB 1.695 42.465 40.800 -0.049 0.000 1.101 99 D HN -0.167 nan 8.370 nan 0.000 0.515 100 K N 3.359 123.794 120.400 0.059 0.000 2.059 100 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 100 K C -0.039 176.714 176.600 0.255 0.000 1.050 100 K CA 1.477 57.856 56.287 0.152 0.000 0.927 100 K CB 0.084 32.612 32.500 0.046 0.000 0.714 100 K HN 0.313 nan 8.250 nan 0.000 0.447 101 N N -0.796 117.968 118.700 0.107 0.000 2.430 101 N HA 0.439 5.179 4.740 -0.000 0.000 0.298 101 N C -1.630 173.886 175.510 0.011 0.000 1.130 101 N CA -0.343 52.739 53.050 0.054 0.000 0.894 101 N CB 1.699 40.207 38.487 0.034 0.000 1.209 101 N HN 0.314 nan 8.380 nan 0.000 0.503 102 A N 1.486 124.297 122.820 -0.015 0.000 2.491 102 A HA 0.219 4.539 4.320 -0.000 0.000 0.261 102 A C -0.192 177.391 177.584 -0.002 0.000 1.101 102 A CA -0.102 51.921 52.037 -0.024 0.000 0.772 102 A CB -0.615 18.370 19.000 -0.025 0.000 1.043 102 A HN 0.553 nan 8.150 nan 0.000 0.501 103 I N 2.916 123.488 120.570 0.003 0.000 2.496 103 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 103 I C 0.120 176.252 176.117 0.024 0.000 1.080 103 I CA 0.614 61.925 61.300 0.018 0.000 1.404 103 I CB 0.762 38.782 38.000 0.033 0.000 1.403 103 I HN 0.452 nan 8.210 nan 0.000 0.539 104 I N 6.786 127.368 120.570 0.019 0.000 2.359 104 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 104 I C -0.281 175.846 176.117 0.016 0.000 1.018 104 I CA -0.862 60.450 61.300 0.020 0.000 1.173 104 I CB 1.099 39.108 38.000 0.015 0.000 1.326 104 I HN 0.158 nan 8.210 nan 0.000 0.462 105 V N 6.211 126.136 119.914 0.019 0.000 2.557 105 V HA -0.096 4.023 4.120 -0.000 0.000 0.301 105 V C 0.545 176.642 176.094 0.006 0.000 1.026 105 V CA 0.051 62.354 62.300 0.006 0.000 1.137 105 V CB -0.054 31.772 31.823 0.005 0.000 0.917 105 V HN 0.702 nan 8.190 nan 0.000 0.484 106 E N 9.186 129.383 120.200 -0.004 0.000 2.529 106 E HA -0.011 4.338 4.350 -0.000 0.000 0.259 106 E C -1.251 175.361 176.600 0.021 0.000 0.966 106 E CA -0.716 55.688 56.400 0.005 0.000 0.937 106 E CB 0.007 29.706 29.700 -0.002 0.000 0.923 106 E HN 0.474 nan 8.360 nan 0.000 0.468 107 P HA -0.280 nan 4.420 nan 0.000 0.218 107 P C 0.501 177.849 177.300 0.080 0.000 1.152 107 P CA 1.493 64.623 63.100 0.049 0.000 0.857 107 P CB 0.300 32.023 31.700 0.038 0.000 0.787 108 E N 0.280 120.531 120.200 0.086 0.000 2.130 108 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 108 E C 1.561 178.335 176.600 0.291 0.000 0.998 108 E CA 1.421 57.910 56.400 0.149 0.000 0.806 108 E CB -0.496 29.283 29.700 0.131 0.000 0.738 108 E HN 0.473 nan 8.360 nan 0.000 0.459 109 K N 0.174 120.666 120.400 0.153 0.000 2.414 109 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 109 K C 0.080 176.736 176.600 0.094 0.000 1.026 109 K CA -0.268 56.039 56.287 0.035 0.000 1.108 109 K CB 0.785 33.018 32.500 -0.445 0.000 0.855 109 K HN -0.042 nan 8.250 nan 0.000 0.517 110 R N 1.151 121.728 120.500 0.130 0.000 2.679 110 R HA 0.162 4.502 4.340 -0.000 0.000 0.268 110 R C 0.386 176.770 176.300 0.140 0.000 1.044 110 R CA 0.308 56.470 56.100 0.104 0.000 1.105 110 R CB 0.671 31.017 30.300 0.077 0.000 0.989 110 R HN 0.199 nan 8.270 nan 0.000 0.447 111 G N 0.302 109.175 108.800 0.121 0.000 2.672 111 G HA2 0.292 4.251 3.960 -0.000 0.000 0.292 111 G HA3 0.292 4.251 3.960 -0.000 0.000 0.292 111 G C -0.975 173.995 174.900 0.116 0.000 1.375 111 G CA -0.892 44.297 45.100 0.150 0.000 0.890 111 G HN 0.557 nan 8.290 nan 0.000 0.476 112 K N -0.440 120.009 120.400 0.081 0.000 3.100 112 K HA 0.413 4.733 4.320 -0.000 0.000 0.256 112 K C -1.112 175.338 176.600 -0.251 0.000 1.146 112 K CA -0.143 56.095 56.287 -0.083 0.000 1.233 112 K CB -0.212 32.187 32.500 -0.168 0.000 1.226 112 K HN 0.315 nan 8.250 nan 0.000 0.442 113 Y N -0.455 119.881 120.300 0.059 0.000 2.421 113 Y HA 0.329 4.879 4.550 -0.000 0.000 0.339 113 Y C -0.633 175.318 175.900 0.086 0.000 0.996 113 Y CA -1.295 56.848 58.100 0.072 0.000 1.046 113 Y CB 2.126 40.620 38.460 0.057 0.000 1.226 113 Y HN -0.179 nan 8.280 nan 0.000 0.445 114 V N 4.359 124.448 119.914 0.292 0.000 2.472 114 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 114 V C -0.624 175.635 176.094 0.274 0.000 1.037 114 V CA -0.788 61.663 62.300 0.253 0.000 0.908 114 V CB 1.523 33.508 31.823 0.270 0.000 0.985 114 V HN 0.507 nan 8.190 nan 0.000 0.454 115 V N 3.495 123.553 119.914 0.240 0.000 2.525 115 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 115 V C -0.438 175.834 176.094 0.297 0.000 1.034 115 V CA -0.465 61.981 62.300 0.244 0.000 0.863 115 V CB 1.815 33.763 31.823 0.209 0.000 0.999 115 V HN 0.994 nan 8.190 nan 0.000 0.423 116 C N 6.464 125.932 119.300 0.279 0.000 2.303 116 C HA 0.892 5.351 4.460 -0.000 0.000 0.326 116 C C -0.212 174.985 174.990 0.346 0.000 1.285 116 C CA -0.817 58.355 59.018 0.258 0.000 1.675 116 C CB -0.440 27.481 27.740 0.301 0.000 2.289 116 C HN 0.839 nan 8.230 nan 0.000 0.512 117 F N 0.407 120.424 119.950 0.112 0.000 2.662 117 F HA 0.716 5.243 4.527 -0.000 0.000 0.312 117 F C -1.225 174.510 175.800 -0.108 0.000 1.113 117 F CA -1.135 56.915 58.000 0.083 0.000 0.951 117 F CB 1.194 40.236 39.000 0.070 0.000 1.344 117 F HN 0.335 nan 8.300 nan 0.000 0.462 118 D N 3.213 123.760 120.400 0.244 0.000 2.454 118 D HA 0.398 5.038 4.640 -0.000 0.000 0.247 118 D C -1.845 174.613 176.300 0.263 0.000 1.129 118 D CA -2.604 51.450 54.000 0.090 0.000 0.877 118 D CB 1.924 42.823 40.800 0.164 0.000 1.082 118 D HN 0.265 nan 8.370 nan 0.000 0.537 119 P HA -0.134 nan 4.420 nan 0.000 0.212 119 P C 0.170 177.569 177.300 0.165 0.000 1.178 119 P CA 0.553 63.811 63.100 0.264 0.000 0.915 119 P CB 0.627 32.481 31.700 0.256 0.000 0.788 120 L N -0.172 121.126 121.223 0.126 0.000 2.349 120 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 120 L C -0.911 176.002 176.870 0.073 0.000 0.996 120 L CA -0.864 54.043 54.840 0.111 0.000 0.825 120 L CB 1.303 43.425 42.059 0.106 0.000 1.243 120 L HN -0.213 nan 8.230 nan 0.000 0.412 121 D N 2.903 123.333 120.400 0.051 0.000 2.163 121 D HA 0.571 5.211 4.640 -0.000 0.000 0.248 121 D C 1.060 177.364 176.300 0.007 0.000 1.035 121 D CA 0.780 54.794 54.000 0.023 0.000 0.872 121 D CB 1.510 42.306 40.800 -0.007 0.000 1.183 121 D HN 0.827 nan 8.370 nan 0.000 0.445 122 G N 2.365 111.168 108.800 0.005 0.000 2.175 122 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.265 122 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.265 122 G C 1.251 176.161 174.900 0.017 0.000 0.979 122 G CA 1.189 46.289 45.100 0.000 0.000 0.663 122 G HN 0.895 nan 8.290 nan 0.000 0.533 123 S N 0.384 116.102 115.700 0.030 0.000 2.444 123 S HA -0.207 4.263 4.470 -0.000 0.000 0.244 123 S C 2.545 177.163 174.600 0.031 0.000 1.025 123 S CA 2.336 60.559 58.200 0.038 0.000 0.995 123 S CB -0.732 62.493 63.200 0.042 0.000 0.781 123 S HN 1.746 nan 8.310 nan 0.000 0.496 124 S N 3.133 118.850 115.700 0.028 0.000 2.355 124 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 124 S C 1.278 175.894 174.600 0.027 0.000 1.031 124 S CA 0.798 59.015 58.200 0.028 0.000 0.993 124 S CB -0.790 62.429 63.200 0.031 0.000 0.859 124 S HN 0.558 nan 8.310 nan 0.000 0.453 125 N N 1.536 120.250 118.700 0.024 0.000 2.542 125 N HA 0.304 5.044 4.740 -0.000 0.000 0.234 125 N C 0.630 176.152 175.510 0.020 0.000 1.257 125 N CA 0.140 53.202 53.050 0.020 0.000 0.883 125 N CB -0.185 38.308 38.487 0.010 0.000 1.197 125 N HN 0.568 nan 8.380 nan 0.000 0.488 126 I N -0.447 120.138 120.570 0.026 0.000 3.265 126 I HA -0.059 4.111 4.170 -0.000 0.000 0.282 126 I C 1.027 177.160 176.117 0.028 0.000 1.207 126 I CA 0.295 61.612 61.300 0.029 0.000 1.449 126 I CB 0.189 38.209 38.000 0.033 0.000 1.121 126 I HN -0.119 nan 8.210 nan 0.000 0.442 127 D N 1.145 121.562 120.400 0.028 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.000 0.000 0.199 127 D C 1.839 178.155 176.300 0.027 0.000 0.984 127 D CA 1.257 55.275 54.000 0.029 0.000 0.834 127 D CB -0.339 40.479 40.800 0.029 0.000 0.955 127 D HN 0.366 nan 8.370 nan 0.000 0.465 128 C N 0.487 119.801 119.300 0.024 0.000 2.613 128 C HA 0.264 4.724 4.460 -0.000 0.000 0.273 128 C C 1.521 176.523 174.990 0.020 0.000 1.304 128 C CA -0.454 58.576 59.018 0.021 0.000 1.702 128 C CB -1.542 26.209 27.740 0.018 0.000 1.792 128 C HN 0.402 nan 8.230 nan 0.000 0.588 129 L N -0.912 120.325 121.223 0.023 0.000 4.312 129 L HA -0.194 4.146 4.340 -0.000 0.000 0.427 129 L C 0.703 177.585 176.870 0.021 0.000 1.149 129 L CA 0.015 54.869 54.840 0.024 0.000 0.978 129 L CB -1.842 40.231 42.059 0.023 0.000 1.963 129 L HN 0.379 nan 8.230 nan 0.000 0.970 130 V N 0.686 120.608 119.914 0.015 0.000 3.051 130 V HA 0.145 4.265 4.120 -0.000 0.000 0.306 130 V C 1.209 177.307 176.094 0.006 0.000 1.083 130 V CA 0.373 62.676 62.300 0.005 0.000 1.104 130 V CB 1.806 33.624 31.823 -0.007 0.000 1.027 130 V HN 0.337 nan 8.190 nan 0.000 0.483 131 S N 6.862 122.558 115.700 -0.005 0.000 2.555 131 S HA 0.211 4.681 4.470 -0.000 0.000 0.293 131 S C -0.081 174.504 174.600 -0.025 0.000 1.248 131 S CA 0.088 58.282 58.200 -0.009 0.000 1.096 131 S CB -0.648 62.530 63.200 -0.036 0.000 0.881 131 S HN 0.624 nan 8.310 nan 0.000 0.498 132 I N -0.105 120.470 120.570 0.010 0.000 3.100 132 I HA 1.043 5.213 4.170 -0.000 0.000 0.312 132 I C 0.441 176.487 176.117 -0.119 0.000 1.063 132 I CA -1.162 60.131 61.300 -0.011 0.000 1.031 132 I CB 1.899 39.936 38.000 0.060 0.000 1.243 132 I HN 0.594 nan 8.210 nan 0.000 0.483 133 G N 0.532 109.221 108.800 -0.184 0.000 2.645 133 G HA2 0.604 4.564 3.960 -0.000 0.000 0.292 133 G HA3 0.604 4.564 3.960 -0.000 0.000 0.292 133 G C -1.634 173.126 174.900 -0.234 0.000 1.415 133 G CA -0.549 44.296 45.100 -0.425 0.000 0.785 133 G HN 0.652 nan 8.290 nan 0.000 0.483 134 T N 0.716 115.142 114.554 -0.213 0.000 2.824 134 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 134 T C -0.258 174.548 174.700 0.177 0.000 0.993 134 T CA -0.122 62.005 62.100 0.045 0.000 0.967 134 T CB 1.078 70.010 68.868 0.107 0.000 0.960 134 T HN 0.456 nan 8.240 nan 0.000 0.441 135 I N 3.626 124.335 120.570 0.232 0.000 2.603 135 I HA 0.781 4.951 4.170 -0.000 0.000 0.300 135 I C -0.883 175.471 176.117 0.395 0.000 1.017 135 I CA -1.284 60.176 61.300 0.266 0.000 1.098 135 I CB 1.727 39.822 38.000 0.157 0.000 1.279 135 I HN 0.643 nan 8.210 nan 0.000 0.437 136 F N 1.750 121.761 119.950 0.103 0.000 2.654 136 F HA 0.925 5.452 4.527 -0.000 0.000 0.308 136 F C -0.583 175.216 175.800 -0.003 0.000 1.108 136 F CA -0.980 57.073 58.000 0.088 0.000 0.957 136 F CB 1.535 40.551 39.000 0.027 0.000 1.309 136 F HN 0.493 nan 8.300 nan 0.000 0.446 137 G N 2.053 110.902 108.800 0.082 0.000 2.701 137 G HA2 0.679 4.639 3.960 -0.000 0.000 0.300 137 G HA3 0.679 4.639 3.960 -0.000 0.000 0.300 137 G C -1.983 172.815 174.900 -0.169 0.000 1.410 137 G CA -0.949 44.033 45.100 -0.197 0.000 1.014 137 G HN 0.775 nan 8.290 nan 0.000 0.509 138 I N 1.361 121.779 120.570 -0.253 0.000 2.406 138 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 138 I C -0.957 175.045 176.117 -0.191 0.000 0.999 138 I CA -0.830 60.399 61.300 -0.119 0.000 1.124 138 I CB 1.702 39.700 38.000 -0.004 0.000 1.289 138 I HN 0.372 nan 8.210 nan 0.000 0.441 139 Y N 3.928 124.322 120.300 0.158 0.000 2.567 139 Y HA 0.605 5.155 4.550 -0.000 0.000 0.333 139 Y C 0.139 176.135 175.900 0.160 0.000 1.106 139 Y CA -0.926 57.250 58.100 0.127 0.000 1.157 139 Y CB 1.363 39.869 38.460 0.077 0.000 1.277 139 Y HN 0.431 nan 8.280 nan 0.000 0.490 140 R N 1.889 122.516 120.500 0.212 0.000 2.346 140 R HA 0.284 4.624 4.340 -0.000 0.000 0.311 140 R C -0.584 175.688 176.300 -0.048 0.000 0.983 140 R CA -0.886 55.156 56.100 -0.096 0.000 0.880 140 R CB 0.818 31.013 30.300 -0.175 0.000 1.100 140 R HN 0.711 nan 8.270 nan 0.000 0.453 141 K N 3.659 123.997 120.400 -0.103 0.000 2.315 141 K HA -0.038 4.282 4.320 -0.000 0.000 0.281 141 K C 0.076 176.640 176.600 -0.061 0.000 1.086 141 K CA 0.083 56.339 56.287 -0.052 0.000 1.042 141 K CB 0.224 32.698 32.500 -0.043 0.000 0.949 141 K HN 0.639 nan 8.250 nan 0.000 0.450 142 N N 1.331 120.007 118.700 -0.041 0.000 2.322 142 N HA -0.018 4.722 4.740 -0.000 0.000 0.194 142 N C -0.265 175.226 175.510 -0.031 0.000 1.126 142 N CA -0.300 52.729 53.050 -0.036 0.000 0.845 142 N CB 0.655 39.127 38.487 -0.026 0.000 0.976 142 N HN 0.150 nan 8.380 nan 0.000 0.475 143 S N -0.865 114.816 115.700 -0.031 0.000 2.566 143 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 143 S C 1.052 175.640 174.600 -0.021 0.000 1.150 143 S CA 0.224 58.408 58.200 -0.025 0.000 1.032 143 S CB 0.808 63.994 63.200 -0.024 0.000 1.157 143 S HN 0.548 nan 8.310 nan 0.000 0.507 144 T N -2.663 111.881 114.554 -0.016 0.000 3.074 144 T HA 0.195 4.544 4.350 -0.000 0.000 0.258 144 T C 0.056 174.751 174.700 -0.009 0.000 0.891 144 T CA -0.331 61.761 62.100 -0.012 0.000 0.867 144 T CB -0.295 68.567 68.868 -0.011 0.000 1.261 144 T HN 0.458 nan 8.240 nan 0.000 0.537 145 D N 1.850 122.244 120.400 -0.009 0.000 2.360 145 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 145 D C -0.208 176.089 176.300 -0.004 0.000 1.184 145 D CA -0.043 53.953 54.000 -0.006 0.000 0.930 145 D CB 0.921 41.716 40.800 -0.008 0.000 1.161 145 D HN 0.142 nan 8.370 nan 0.000 0.447 146 E N 1.729 121.929 120.200 -0.001 0.000 2.529 146 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 146 E C -1.848 174.754 176.600 0.002 0.000 0.966 146 E CA -0.895 55.507 56.400 0.003 0.000 0.937 146 E CB 0.263 29.965 29.700 0.004 0.000 0.923 146 E HN 0.285 nan 8.360 nan 0.000 0.468 147 P HA -0.099 nan 4.420 nan 0.000 0.247 147 P C -0.371 176.932 177.300 0.006 0.000 1.147 147 P CA 0.421 63.526 63.100 0.008 0.000 0.964 147 P CB -0.159 31.552 31.700 0.018 0.000 0.944 148 S N 1.161 116.860 115.700 -0.001 0.000 2.654 148 S HA 0.181 4.651 4.470 -0.000 0.000 0.283 148 S C 1.356 175.951 174.600 -0.008 0.000 1.180 148 S CA -0.793 57.404 58.200 -0.004 0.000 1.021 148 S CB 1.822 65.017 63.200 -0.009 0.000 1.018 148 S HN 0.427 nan 8.310 nan 0.000 0.532 149 E N 0.957 121.151 120.200 -0.010 0.000 2.187 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 149 E C 1.209 177.791 176.600 -0.029 0.000 1.004 149 E CA 1.482 57.871 56.400 -0.017 0.000 0.813 149 E CB -0.160 29.528 29.700 -0.020 0.000 0.736 149 E HN 0.597 nan 8.360 nan 0.000 0.468 150 K N 1.170 121.552 120.400 -0.030 0.000 2.089 150 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 150 K C 1.663 178.228 176.600 -0.058 0.000 1.048 150 K CA 1.684 57.946 56.287 -0.042 0.000 0.926 150 K CB -0.326 32.153 32.500 -0.035 0.000 0.714 150 K HN 0.280 nan 8.250 nan 0.000 0.448 151 D N -0.187 120.187 120.400 -0.045 0.000 2.271 151 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 151 D C 1.534 177.783 176.300 -0.085 0.000 0.983 151 D CA 1.267 55.235 54.000 -0.053 0.000 0.878 151 D CB 0.087 40.876 40.800 -0.018 0.000 0.920 151 D HN 0.298 nan 8.370 nan 0.000 0.479 152 A N 0.818 123.599 122.820 -0.066 0.000 1.898 152 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 152 A C 1.652 179.105 177.584 -0.218 0.000 1.183 152 A CA 0.113 52.110 52.037 -0.067 0.000 0.622 152 A CB -0.491 18.513 19.000 0.006 0.000 0.824 152 A HN 0.188 nan 8.150 nan 0.000 0.444 153 L N 1.473 122.598 121.223 -0.163 0.000 3.160 153 L HA -0.033 4.307 4.340 -0.000 0.000 0.258 153 L C -0.409 176.322 176.870 -0.231 0.000 1.463 153 L CA 0.214 54.955 54.840 -0.165 0.000 1.153 153 L CB -1.179 40.819 42.059 -0.102 0.000 1.417 153 L HN 0.513 nan 8.230 nan 0.000 0.448 154 Q N 2.169 121.729 119.800 -0.399 0.000 2.347 154 Q HA 0.453 4.793 4.340 -0.000 0.000 0.271 154 Q C -2.421 173.430 176.000 -0.248 0.000 1.064 154 Q CA -2.267 53.304 55.803 -0.387 0.000 0.800 154 Q CB 2.337 30.719 28.738 -0.593 0.000 1.304 154 Q HN 0.087 nan 8.270 nan 0.000 0.438 155 P HA -0.145 nan 4.420 nan 0.000 0.264 155 P C 0.519 177.919 177.300 0.168 0.000 1.179 155 P CA 0.517 63.635 63.100 0.030 0.000 0.763 155 P CB 0.656 32.372 31.700 0.027 0.000 0.806 156 G N 2.919 111.846 108.800 0.212 0.000 2.485 156 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.221 156 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.221 156 G C 1.636 176.728 174.900 0.320 0.000 1.115 156 G CA 0.421 45.709 45.100 0.312 0.000 0.751 156 G HN 0.432 nan 8.290 nan 0.000 0.567 157 R N 0.665 121.287 120.500 0.204 0.000 2.200 157 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 157 R C 1.688 178.118 176.300 0.216 0.000 1.127 157 R CA 1.156 57.351 56.100 0.159 0.000 0.989 157 R CB -0.363 29.986 30.300 0.081 0.000 0.869 157 R HN 0.263 nan 8.270 nan 0.000 0.459 158 N N -0.420 118.440 118.700 0.266 0.000 2.398 158 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 158 N C -0.416 175.330 175.510 0.394 0.000 1.122 158 N CA 0.138 53.359 53.050 0.285 0.000 0.866 158 N CB 0.081 38.689 38.487 0.203 0.000 0.970 158 N HN 0.180 nan 8.380 nan 0.000 0.462 159 L N 0.229 121.660 121.223 0.346 0.000 2.485 159 L HA -0.011 4.328 4.340 -0.000 0.000 0.275 159 L C 1.580 178.470 176.870 0.033 0.000 1.207 159 L CA 0.026 54.863 54.840 -0.005 0.000 0.855 159 L CB 0.915 42.774 42.059 -0.334 0.000 1.114 159 L HN -0.041 nan 8.230 nan 0.000 0.485 160 V N 2.667 122.553 119.914 -0.047 0.000 3.431 160 V HA 0.452 4.572 4.120 -0.000 0.000 0.253 160 V C 0.511 176.564 176.094 -0.068 0.000 1.184 160 V CA 1.007 63.330 62.300 0.038 0.000 1.104 160 V CB 0.611 32.533 31.823 0.165 0.000 0.799 160 V HN 0.834 nan 8.190 nan 0.000 0.462 161 A N -0.563 122.103 122.820 -0.256 0.000 2.583 161 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 161 A C -0.787 176.521 177.584 -0.459 0.000 1.055 161 A CA 0.092 51.954 52.037 -0.292 0.000 0.714 161 A CB 0.984 19.926 19.000 -0.098 0.000 1.277 161 A HN 1.439 nan 8.150 nan 0.000 0.406 162 A N 0.023 122.508 122.820 -0.557 0.000 2.602 162 A HA 1.102 5.422 4.320 -0.000 0.000 0.290 162 A C -0.002 177.128 177.584 -0.757 0.000 1.114 162 A CA 0.007 51.628 52.037 -0.694 0.000 0.683 162 A CB 1.210 19.803 19.000 -0.678 0.000 1.281 162 A HN 2.853 nan 8.150 nan 0.000 0.416 163 G N -1.399 106.739 108.800 -1.103 0.000 2.315 163 G HA2 0.644 4.604 3.960 -0.000 0.000 0.294 163 G HA3 0.644 4.604 3.960 -0.000 0.000 0.294 163 G C -1.592 172.850 174.900 -0.764 0.000 1.300 163 G CA 0.221 44.798 45.100 -0.872 0.000 0.843 163 G HN 2.214 nan 8.290 nan 0.000 0.527 164 Y N -2.294 117.876 120.300 -0.217 0.000 2.597 164 Y HA 0.873 5.423 4.550 -0.000 0.000 0.340 164 Y C -0.260 175.672 175.900 0.053 0.000 1.097 164 Y CA -1.587 56.506 58.100 -0.013 0.000 1.037 164 Y CB 1.524 39.941 38.460 -0.072 0.000 1.305 164 Y HN 1.393 nan 8.280 nan 0.000 0.463 165 A N 2.870 125.823 122.820 0.222 0.000 2.291 165 A HA 0.635 4.955 4.320 -0.000 0.000 0.311 165 A C -1.749 175.701 177.584 -0.223 0.000 1.224 165 A CA -0.640 51.426 52.037 0.048 0.000 0.821 165 A CB 0.674 19.719 19.000 0.075 0.000 1.172 165 A HN 0.812 nan 8.150 nan 0.000 0.494 166 L N 3.018 124.188 121.223 -0.088 0.000 2.276 166 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 166 L C -1.076 175.715 176.870 -0.133 0.000 1.061 166 L CA -0.039 54.673 54.840 -0.215 0.000 0.807 166 L CB 0.295 42.246 42.059 -0.180 0.000 1.177 166 L HN 0.599 nan 8.230 nan 0.000 0.429 167 Y N 5.147 125.452 120.300 0.008 0.000 2.813 167 Y HA 0.472 5.022 4.550 -0.000 0.000 0.378 167 Y C 1.082 176.972 175.900 -0.017 0.000 1.023 167 Y CA -0.732 57.369 58.100 0.003 0.000 1.567 167 Y CB -0.299 38.167 38.460 0.009 0.000 1.492 167 Y HN 0.700 nan 8.280 nan 0.000 0.533 168 G N 0.523 109.366 108.800 0.072 0.000 2.679 168 G HA2 0.030 3.990 3.960 -0.000 0.000 0.202 168 G HA3 0.030 3.990 3.960 -0.000 0.000 0.202 168 G C 1.246 176.168 174.900 0.037 0.000 1.566 168 G CA 0.292 45.408 45.100 0.027 0.000 1.074 168 G HN 0.351 nan 8.290 nan 0.000 0.564 169 S N -0.980 114.732 115.700 0.020 0.000 2.507 169 S HA 0.401 4.871 4.470 -0.000 0.000 0.235 169 S C 0.748 175.360 174.600 0.019 0.000 0.988 169 S CA 0.924 59.136 58.200 0.020 0.000 0.944 169 S CB -0.302 62.910 63.200 0.020 0.000 0.762 169 S HN 1.450 nan 8.310 nan 0.000 0.526 170 A N 0.094 122.928 122.820 0.023 0.000 2.612 170 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 170 A C -0.641 176.971 177.584 0.047 0.000 1.075 170 A CA -0.785 51.266 52.037 0.022 0.000 0.680 170 A CB 0.834 19.843 19.000 0.015 0.000 1.279 170 A HN 0.118 nan 8.150 nan 0.000 0.411 171 T N 1.833 116.425 114.554 0.064 0.000 2.744 171 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 171 T C -0.229 174.575 174.700 0.173 0.000 0.957 171 T CA 0.227 62.420 62.100 0.155 0.000 1.002 171 T CB 0.372 69.343 68.868 0.171 0.000 0.919 171 T HN 0.581 nan 8.240 nan 0.000 0.468 172 M N 4.096 123.789 119.600 0.156 0.000 2.393 172 M HA 0.600 5.080 4.480 -0.000 0.000 0.316 172 M C -1.743 174.664 176.300 0.178 0.000 1.087 172 M CA -1.162 54.230 55.300 0.152 0.000 0.937 172 M CB 1.499 34.091 32.600 -0.013 0.000 1.668 172 M HN 0.392 nan 8.290 nan 0.000 0.438 173 L N 6.116 127.455 121.223 0.193 0.000 2.298 173 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 173 L C -1.548 175.299 176.870 -0.037 0.000 1.013 173 L CA -0.519 54.329 54.840 0.013 0.000 0.824 173 L CB 1.493 43.362 42.059 -0.317 0.000 1.221 173 L HN 0.489 nan 8.230 nan 0.000 0.418 174 V N 6.314 126.088 119.914 -0.234 0.000 2.394 174 V HA 0.488 4.608 4.120 -0.000 0.000 0.282 174 V C -0.205 175.701 176.094 -0.314 0.000 1.031 174 V CA -0.581 61.508 62.300 -0.352 0.000 0.881 174 V CB 1.465 32.825 31.823 -0.772 0.000 0.982 174 V HN 0.695 nan 8.190 nan 0.000 0.451 175 L N 4.675 125.817 121.223 -0.134 0.000 2.346 175 L HA 0.956 5.296 4.340 -0.000 0.000 0.276 175 L C -0.115 176.723 176.870 -0.053 0.000 1.006 175 L CA -0.103 54.688 54.840 -0.081 0.000 0.817 175 L CB 1.715 43.776 42.059 0.004 0.000 1.272 175 L HN 0.771 nan 8.230 nan 0.000 0.421 176 A N 6.091 128.871 122.820 -0.067 0.000 2.422 176 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 176 A C -1.030 176.592 177.584 0.063 0.000 1.041 176 A CA -0.559 51.499 52.037 0.035 0.000 0.708 176 A CB 1.423 20.470 19.000 0.079 0.000 1.257 176 A HN 0.735 nan 8.150 nan 0.000 0.414 177 M N 1.766 121.464 119.600 0.164 0.000 2.622 177 M HA 0.267 4.747 4.480 -0.000 0.000 0.276 177 M C 1.253 177.679 176.300 0.211 0.000 1.265 177 M CA -0.665 54.736 55.300 0.168 0.000 0.850 177 M CB 1.886 34.563 32.600 0.127 0.000 1.720 177 M HN 0.889 nan 8.290 nan 0.000 0.465 178 V N 2.184 122.220 119.914 0.202 0.000 2.265 178 V HA -0.380 3.740 4.120 -0.000 0.000 0.260 178 V C 1.690 177.841 176.094 0.094 0.000 1.084 178 V CA 3.263 65.648 62.300 0.142 0.000 1.086 178 V CB -0.612 31.274 31.823 0.104 0.000 0.704 178 V HN 1.124 nan 8.190 nan 0.000 0.457 179 N N 1.064 119.818 118.700 0.089 0.000 2.494 179 N HA 0.316 5.056 4.740 -0.000 0.000 0.182 179 N C 0.506 176.065 175.510 0.081 0.000 1.076 179 N CA 1.330 54.423 53.050 0.071 0.000 0.908 179 N CB 0.278 38.800 38.487 0.058 0.000 0.967 179 N HN 1.144 nan 8.380 nan 0.000 0.449 180 G N -1.255 107.608 108.800 0.105 0.000 2.316 180 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 180 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 180 G C -2.181 172.777 174.900 0.097 0.000 1.399 180 G CA -0.533 44.622 45.100 0.092 0.000 0.833 180 G HN 0.041 nan 8.290 nan 0.000 0.565 181 V N 1.569 121.514 119.914 0.051 0.000 2.384 181 V HA 0.564 4.684 4.120 -0.000 0.000 0.287 181 V C -0.618 175.460 176.094 -0.028 0.000 1.020 181 V CA -1.111 61.198 62.300 0.015 0.000 0.850 181 V CB 1.330 33.145 31.823 -0.014 0.000 0.987 181 V HN 0.606 nan 8.190 nan 0.000 0.436 182 N N 2.655 121.322 118.700 -0.055 0.000 2.314 182 N HA 0.449 5.189 4.740 -0.000 0.000 0.294 182 N C -1.166 174.177 175.510 -0.278 0.000 1.029 182 N CA -0.365 52.559 53.050 -0.210 0.000 0.845 182 N CB 2.223 40.520 38.487 -0.317 0.000 1.321 182 N HN 0.579 nan 8.380 nan 0.000 0.481 183 C N 2.532 121.606 119.300 -0.377 0.000 2.273 183 C HA 0.543 5.003 4.460 -0.000 0.000 0.328 183 C C -0.130 174.572 174.990 -0.481 0.000 1.275 183 C CA -0.710 58.152 59.018 -0.260 0.000 1.704 183 C CB -1.703 25.974 27.740 -0.104 0.000 2.326 183 C HN 0.519 nan 8.230 nan 0.000 0.517 184 F N 3.037 122.938 119.950 -0.081 0.000 2.469 184 F HA 0.636 5.163 4.527 -0.000 0.000 0.332 184 F C 0.258 176.157 175.800 0.165 0.000 1.103 184 F CA -0.674 57.325 58.000 -0.002 0.000 0.979 184 F CB 1.246 40.198 39.000 -0.080 0.000 1.137 184 F HN 0.443 nan 8.300 nan 0.000 0.463 185 M N 4.250 124.041 119.600 0.318 0.000 2.383 185 M HA 0.515 4.995 4.480 -0.000 0.000 0.325 185 M C -1.645 174.742 176.300 0.145 0.000 1.092 185 M CA -1.217 54.233 55.300 0.251 0.000 0.961 185 M CB 1.535 34.197 32.600 0.105 0.000 1.672 185 M HN 0.567 nan 8.290 nan 0.000 0.438 186 L N 4.396 125.580 121.223 -0.064 0.000 2.410 186 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 186 L C -0.720 176.025 176.870 -0.207 0.000 1.144 186 L CA 0.758 55.336 54.840 -0.435 0.000 0.863 186 L CB 0.466 42.144 42.059 -0.634 0.000 1.140 186 L HN 0.652 nan 8.230 nan 0.000 0.463 187 D N 7.357 127.641 120.400 -0.194 0.000 2.454 187 D HA 0.272 4.912 4.640 -0.000 0.000 0.225 187 D C -1.867 174.349 176.300 -0.139 0.000 1.081 187 D CA -1.964 51.970 54.000 -0.110 0.000 0.864 187 D CB 1.707 42.469 40.800 -0.062 0.000 1.040 187 D HN 0.389 nan 8.370 nan 0.000 0.517 188 P HA -0.176 nan 4.420 nan 0.000 0.218 188 P C 1.221 178.467 177.300 -0.090 0.000 1.148 188 P CA 0.875 63.901 63.100 -0.123 0.000 0.822 188 P CB 0.286 31.926 31.700 -0.100 0.000 0.784 189 A N 0.863 123.643 122.820 -0.067 0.000 1.940 189 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 189 A C 2.171 179.726 177.584 -0.048 0.000 1.176 189 A CA 2.010 54.018 52.037 -0.049 0.000 0.631 189 A CB -1.357 17.622 19.000 -0.035 0.000 0.814 189 A HN 0.444 nan 8.150 nan 0.000 0.446 190 I N -5.300 115.237 120.570 -0.055 0.000 4.154 190 I HA 0.485 4.655 4.170 -0.000 0.000 0.334 190 I C 0.930 177.011 176.117 -0.060 0.000 1.371 190 I CA 0.425 61.697 61.300 -0.046 0.000 1.110 190 I CB -0.103 37.879 38.000 -0.030 0.000 1.085 190 I HN 0.358 nan 8.210 nan 0.000 0.398 191 G N 2.356 111.099 108.800 -0.096 0.000 2.359 191 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 191 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 191 G C -0.432 174.399 174.900 -0.114 0.000 1.030 191 G CA 0.767 45.792 45.100 -0.125 0.000 1.149 191 G HN 0.669 nan 8.290 nan 0.000 0.512 192 E N -1.090 119.021 120.200 -0.150 0.000 2.331 192 E HA 0.695 5.044 4.350 -0.000 0.000 0.275 192 E C -0.800 175.749 176.600 -0.085 0.000 0.895 192 E CA -0.951 55.415 56.400 -0.057 0.000 0.753 192 E CB 0.831 30.533 29.700 0.003 0.000 1.216 192 E HN 0.099 nan 8.360 nan 0.000 0.434 193 F N 3.538 123.503 119.950 0.025 0.000 2.391 193 F HA 0.452 4.978 4.527 -0.000 0.000 0.359 193 F C 0.031 175.924 175.800 0.156 0.000 1.122 193 F CA -0.526 57.519 58.000 0.076 0.000 1.120 193 F CB 0.604 39.627 39.000 0.040 0.000 1.142 193 F HN 0.319 nan 8.300 nan 0.000 0.483 194 I N 4.138 124.892 120.570 0.307 0.000 2.437 194 I HA 0.219 4.389 4.170 -0.000 0.000 0.298 194 I C -0.481 175.759 176.117 0.205 0.000 0.984 194 I CA -0.746 60.699 61.300 0.242 0.000 1.214 194 I CB 1.432 39.501 38.000 0.115 0.000 1.365 194 I HN 0.352 nan 8.210 nan 0.000 0.469 195 L N 7.770 129.059 121.223 0.110 0.000 2.456 195 L HA 0.157 4.497 4.340 -0.000 0.000 0.277 195 L C 0.808 177.561 176.870 -0.195 0.000 1.124 195 L CA 0.475 55.103 54.840 -0.353 0.000 0.880 195 L CB 0.594 42.476 42.059 -0.294 0.000 1.192 195 L HN 0.592 nan 8.230 nan 0.000 0.463 196 V N 0.397 120.181 119.914 -0.217 0.000 3.621 196 V HA 0.463 4.583 4.120 -0.000 0.000 0.263 196 V C 0.223 176.246 176.094 -0.119 0.000 1.272 196 V CA 0.220 62.457 62.300 -0.104 0.000 1.080 196 V CB 0.178 31.975 31.823 -0.044 0.000 0.816 196 V HN 0.773 nan 8.190 nan 0.000 0.451 197 D N 0.759 121.034 120.400 -0.209 0.000 2.990 197 D HA 0.458 5.098 4.640 -0.000 0.000 0.227 197 D C -1.288 174.871 176.300 -0.234 0.000 1.249 197 D CA -0.319 53.581 54.000 -0.167 0.000 0.891 197 D CB 3.174 43.904 40.800 -0.117 0.000 1.647 197 D HN 0.296 nan 8.370 nan 0.000 0.530 198 R N 2.325 122.741 120.500 -0.141 0.000 2.599 198 R HA 0.325 4.665 4.340 -0.000 0.000 0.295 198 R C -0.480 175.790 176.300 -0.050 0.000 0.963 198 R CA -0.419 55.617 56.100 -0.106 0.000 0.883 198 R CB 0.724 30.994 30.300 -0.050 0.000 1.171 198 R HN 0.497 nan 8.270 nan 0.000 0.450 199 N N 1.654 120.339 118.700 -0.024 0.000 2.667 199 N HA -0.173 4.567 4.740 -0.000 0.000 0.263 199 N C -1.085 174.415 175.510 -0.017 0.000 1.038 199 N CA 0.485 53.536 53.050 0.000 0.000 0.749 199 N CB -0.315 38.183 38.487 0.018 0.000 0.892 199 N HN 0.240 nan 8.380 nan 0.000 0.546 200 V N 1.210 121.103 119.914 -0.034 0.000 2.521 200 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 200 V C 0.801 176.881 176.094 -0.024 0.000 1.034 200 V CA 0.327 62.605 62.300 -0.037 0.000 1.045 200 V CB 1.091 32.878 31.823 -0.060 0.000 0.974 200 V HN 0.159 nan 8.190 nan 0.000 0.480 201 K N 4.774 125.163 120.400 -0.018 0.000 2.316 201 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 201 K C -0.654 175.939 176.600 -0.011 0.000 0.934 201 K CA -0.795 55.486 56.287 -0.011 0.000 0.802 201 K CB 3.186 35.684 32.500 -0.004 0.000 1.171 201 K HN 0.574 nan 8.250 nan 0.000 0.426 202 I N 1.647 122.212 120.570 -0.008 0.000 2.566 202 I HA 0.146 4.316 4.170 -0.000 0.000 0.303 202 I C -0.030 176.093 176.117 0.011 0.000 0.983 202 I CA -0.628 60.670 61.300 -0.003 0.000 1.235 202 I CB 0.955 38.951 38.000 -0.006 0.000 1.386 202 I HN 0.392 nan 8.210 nan 0.000 0.494 203 K N 5.292 125.703 120.400 0.019 0.000 2.489 203 K HA -0.031 4.289 4.320 -0.000 0.000 0.278 203 K C 0.636 177.256 176.600 0.034 0.000 1.000 203 K CA 0.028 56.332 56.287 0.028 0.000 1.012 203 K CB 0.650 33.171 32.500 0.034 0.000 0.903 203 K HN 0.468 nan 8.250 nan 0.000 0.485 204 K N 1.698 122.118 120.400 0.035 0.000 2.032 204 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 204 K C 0.621 177.257 176.600 0.061 0.000 1.048 204 K CA 1.544 57.856 56.287 0.042 0.000 0.927 204 K CB 0.079 32.602 32.500 0.038 0.000 0.712 204 K HN 0.363 nan 8.250 nan 0.000 0.441 205 K N -0.737 119.703 120.400 0.067 0.000 2.375 205 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 205 K C -0.590 176.053 176.600 0.071 0.000 0.942 205 K CA -0.732 55.613 56.287 0.097 0.000 0.806 205 K CB 2.077 34.647 32.500 0.117 0.000 1.227 205 K HN 0.151 nan 8.250 nan 0.000 0.430 206 G N -0.168 108.674 108.800 0.070 0.000 3.209 206 G HA2 0.428 4.387 3.960 -0.000 0.000 0.236 206 G HA3 0.428 4.387 3.960 -0.000 0.000 0.236 206 G C -0.868 173.841 174.900 -0.319 0.000 1.329 206 G CA -0.649 44.424 45.100 -0.045 0.000 1.015 206 G HN 0.483 nan 8.290 nan 0.000 0.571 207 S N -0.036 115.358 115.700 -0.510 0.000 2.949 207 S HA 0.386 4.855 4.470 -0.000 0.000 0.246 207 S C -0.621 173.572 174.600 -0.679 0.000 0.899 207 S CA -0.142 57.449 58.200 -1.016 0.000 1.091 207 S CB 0.072 63.017 63.200 -0.425 0.000 1.199 207 S HN 0.388 nan 8.310 nan 0.000 0.507 208 I N 2.315 122.640 120.570 -0.409 0.000 2.722 208 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 208 I C -1.478 174.773 176.117 0.222 0.000 1.267 208 I CA -0.805 60.473 61.300 -0.037 0.000 1.036 208 I CB 2.216 40.224 38.000 0.014 0.000 1.281 208 I HN 0.365 nan 8.210 nan 0.000 0.423 209 Y N 2.343 122.790 120.300 0.246 0.000 2.446 209 Y HA 0.766 5.315 4.550 -0.000 0.000 0.345 209 Y C -0.443 175.598 175.900 0.235 0.000 0.984 209 Y CA -1.200 57.073 58.100 0.289 0.000 1.058 209 Y CB 1.756 40.426 38.460 0.351 0.000 1.220 209 Y HN 0.423 nan 8.280 nan 0.000 0.455 210 S N 5.206 121.095 115.700 0.314 0.000 2.596 210 S HA 0.774 5.244 4.470 -0.000 0.000 0.318 210 S C -1.217 173.514 174.600 0.219 0.000 1.097 210 S CA -0.576 57.817 58.200 0.320 0.000 1.080 210 S CB 0.175 63.702 63.200 0.545 0.000 0.991 210 S HN 0.785 nan 8.310 nan 0.000 0.471 211 I N 3.794 124.380 120.570 0.027 0.000 2.842 211 I HA 0.350 4.520 4.170 -0.000 0.000 0.296 211 I C -1.509 174.174 176.117 -0.723 0.000 1.538 211 I CA -0.649 60.465 61.300 -0.311 0.000 0.994 211 I CB 1.740 39.702 38.000 -0.064 0.000 1.372 211 I HN 0.508 nan 8.210 nan 0.000 0.478 212 N N 5.298 123.477 118.700 -0.868 0.000 2.508 212 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 212 N C 0.612 176.059 175.510 -0.106 0.000 1.145 212 N CA 0.198 52.872 53.050 -0.627 0.000 0.973 212 N CB 0.471 38.824 38.487 -0.223 0.000 1.305 212 N HN 0.557 nan 8.380 nan 0.000 0.506 213 E N 1.574 121.735 120.200 -0.066 0.000 2.331 213 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 213 E C 1.365 177.853 176.600 -0.185 0.000 1.008 213 E CA 0.720 57.136 56.400 0.027 0.000 0.843 213 E CB 0.061 29.805 29.700 0.073 0.000 0.761 213 E HN 0.684 nan 8.360 nan 0.000 0.507 214 G N 0.213 108.841 108.800 -0.287 0.000 2.535 214 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 214 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 214 G C 0.790 175.397 174.900 -0.489 0.000 1.122 214 G CA 0.316 45.192 45.100 -0.373 0.000 0.769 214 G HN 0.249 nan 8.290 nan 0.000 0.549 215 Y N 0.333 120.329 120.300 -0.507 0.000 2.468 215 Y HA 0.454 5.003 4.550 -0.000 0.000 0.268 215 Y C 2.510 177.638 175.900 -1.286 0.000 1.177 215 Y CA -0.728 56.922 58.100 -0.749 0.000 1.265 215 Y CB -0.179 37.897 38.460 -0.641 0.000 1.103 215 Y HN 0.206 nan 8.280 nan 0.000 0.522 216 A N 0.886 123.120 122.820 -0.977 0.000 1.929 216 A HA -0.370 3.950 4.320 -0.000 0.000 0.221 216 A C 2.354 179.713 177.584 -0.375 0.000 1.211 216 A CA 2.366 53.996 52.037 -0.678 0.000 0.657 216 A CB -0.615 18.231 19.000 -0.257 0.000 0.827 216 A HN 0.461 nan 8.150 nan 0.000 0.462 217 K N -0.338 119.906 120.400 -0.260 0.000 2.160 217 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 217 K C 1.177 177.723 176.600 -0.091 0.000 1.047 217 K CA 1.815 58.025 56.287 -0.128 0.000 0.930 217 K CB -0.127 32.320 32.500 -0.088 0.000 0.720 217 K HN 0.725 nan 8.250 nan 0.000 0.450 218 E N -0.450 119.674 120.200 -0.126 0.000 2.538 218 E HA 0.062 4.412 4.350 -0.000 0.000 0.207 218 E C -0.438 176.226 176.600 0.106 0.000 1.002 218 E CA -0.456 55.932 56.400 -0.020 0.000 0.952 218 E CB 0.300 29.993 29.700 -0.012 0.000 1.031 218 E HN 0.038 nan 8.360 nan 0.000 0.476 219 F N 3.218 123.149 119.950 -0.031 0.000 2.496 219 F HA 0.054 4.581 4.527 -0.000 0.000 0.344 219 F C 1.140 176.896 175.800 -0.073 0.000 1.155 219 F CA -1.696 56.265 58.000 -0.065 0.000 1.302 219 F CB 0.172 39.133 39.000 -0.065 0.000 1.159 219 F HN -0.001 nan 8.300 nan 0.000 0.595 220 D N 2.708 123.161 120.400 0.089 0.000 2.344 220 D HA 0.150 4.790 4.640 -0.000 0.000 0.244 220 D C -1.911 174.330 176.300 -0.098 0.000 1.134 220 D CA -1.304 52.685 54.000 -0.018 0.000 0.930 220 D CB 0.419 41.194 40.800 -0.043 0.000 1.175 220 D HN 0.208 nan 8.370 nan 0.000 0.437 221 P HA -0.260 nan 4.420 nan 0.000 0.216 221 P C 1.154 178.187 177.300 -0.445 0.000 1.150 221 P CA 1.649 64.644 63.100 -0.173 0.000 0.837 221 P CB -0.055 31.619 31.700 -0.045 0.000 0.786 222 A N 0.190 122.582 122.820 -0.713 0.000 1.902 222 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 222 A C 2.337 179.551 177.584 -0.617 0.000 1.181 222 A CA 1.388 52.844 52.037 -0.968 0.000 0.623 222 A CB -1.227 17.002 19.000 -1.284 0.000 0.818 222 A HN 0.051 nan 8.150 nan 0.000 0.443 223 I N 0.085 120.345 120.570 -0.518 0.000 2.163 223 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 223 I C 2.557 178.575 176.117 -0.166 0.000 1.081 223 I CA 2.028 63.126 61.300 -0.336 0.000 1.353 223 I CB -1.980 35.759 38.000 -0.434 0.000 1.054 223 I HN 0.265 nan 8.210 nan 0.000 0.407 224 T N 0.469 114.962 114.554 -0.102 0.000 2.685 224 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 224 T C 1.841 176.505 174.700 -0.060 0.000 1.034 224 T CA 1.853 63.947 62.100 -0.011 0.000 1.149 224 T CB -0.280 68.589 68.868 0.002 0.000 0.860 224 T HN 0.398 nan 8.240 nan 0.000 0.449 225 E N -0.457 119.677 120.200 -0.110 0.000 2.028 225 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 225 E C 2.061 178.595 176.600 -0.109 0.000 0.988 225 E CA 0.902 57.247 56.400 -0.092 0.000 0.799 225 E CB -0.222 29.431 29.700 -0.078 0.000 0.755 225 E HN 0.598 nan 8.360 nan 0.000 0.447 226 Y N 1.590 121.767 120.300 -0.204 0.000 2.114 226 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 226 Y C 2.032 177.786 175.900 -0.243 0.000 1.165 226 Y CA 2.064 60.041 58.100 -0.204 0.000 1.148 226 Y CB -0.279 38.055 38.460 -0.210 0.000 0.972 226 Y HN 0.053 nan 8.280 nan 0.000 0.504 227 I N -0.327 120.089 120.570 -0.257 0.000 2.179 227 I HA -0.330 3.839 4.170 -0.000 0.000 0.242 227 I C 2.430 178.337 176.117 -0.350 0.000 1.088 227 I CA 1.815 62.879 61.300 -0.394 0.000 1.357 227 I CB -0.645 37.244 38.000 -0.184 0.000 1.051 227 I HN 0.235 nan 8.210 nan 0.000 0.409 228 Q N 1.350 121.044 119.800 -0.175 0.000 2.135 228 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 228 Q C 2.244 178.189 176.000 -0.091 0.000 0.981 228 Q CA 1.652 57.426 55.803 -0.049 0.000 0.856 228 Q CB -0.272 28.452 28.738 -0.023 0.000 0.902 228 Q HN 0.275 nan 8.270 nan 0.000 0.425 229 R N -0.671 119.680 120.500 -0.248 0.000 2.148 229 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 229 R C 1.505 177.565 176.300 -0.401 0.000 1.103 229 R CA 1.123 57.046 56.100 -0.294 0.000 0.983 229 R CB 0.157 30.232 30.300 -0.375 0.000 0.874 229 R HN 0.074 nan 8.270 nan 0.000 0.451 230 K N 0.561 120.625 120.400 -0.561 0.000 2.076 230 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 230 K C 1.883 178.335 176.600 -0.247 0.000 1.051 230 K CA 1.202 57.156 56.287 -0.555 0.000 0.949 230 K CB -0.047 32.029 32.500 -0.707 0.000 0.726 230 K HN 0.205 nan 8.250 nan 0.000 0.443 231 K N 0.066 120.343 120.400 -0.206 0.000 1.973 231 K HA -0.027 4.293 4.320 -0.000 0.000 0.210 231 K C 0.483 176.893 176.600 -0.318 0.000 1.045 231 K CA 1.058 57.233 56.287 -0.187 0.000 0.937 231 K CB -0.090 32.330 32.500 -0.134 0.000 0.721 231 K HN -0.032 nan 8.250 nan 0.000 0.438 232 F N 2.698 122.594 119.950 -0.090 0.000 2.291 232 F HA 0.233 4.760 4.527 -0.000 0.000 0.368 232 F C -2.162 173.576 175.800 -0.104 0.000 1.085 232 F CA -2.723 55.234 58.000 -0.073 0.000 1.165 232 F CB 0.914 39.877 39.000 -0.061 0.000 1.429 232 F HN -0.045 nan 8.300 nan 0.000 0.503 233 P HA 0.158 nan 4.420 nan 0.000 0.276 233 P C -2.362 174.939 177.300 0.001 0.000 1.235 233 P CA -1.215 61.863 63.100 -0.037 0.000 0.772 233 P CB 1.640 33.307 31.700 -0.054 0.000 0.871 234 P HA -0.194 nan 4.420 nan 0.000 0.210 234 P C 1.132 178.430 177.300 -0.004 0.000 1.185 234 P CA 1.643 64.736 63.100 -0.013 0.000 0.924 234 P CB -0.272 31.410 31.700 -0.029 0.000 0.786 235 D N -1.454 118.941 120.400 -0.009 0.000 2.390 235 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 235 D C -0.108 176.196 176.300 0.007 0.000 1.040 235 D CA 0.469 54.469 54.000 -0.000 0.000 0.923 235 D CB -1.427 39.373 40.800 -0.000 0.000 0.886 235 D HN 0.180 nan 8.370 nan 0.000 0.532 236 N N 0.234 118.940 118.700 0.010 0.000 2.608 236 N HA -0.214 4.526 4.740 -0.000 0.000 0.273 236 N C -0.708 174.812 175.510 0.017 0.000 1.133 236 N CA 0.819 53.879 53.050 0.017 0.000 0.726 236 N CB -0.731 37.769 38.487 0.020 0.000 0.890 236 N HN 0.424 nan 8.380 nan 0.000 0.548 237 S N 0.063 115.773 115.700 0.018 0.000 2.786 237 S HA 0.877 5.346 4.470 -0.000 0.000 0.302 237 S C 0.081 174.703 174.600 0.036 0.000 1.080 237 S CA -0.530 57.687 58.200 0.029 0.000 0.925 237 S CB 1.066 64.289 63.200 0.038 0.000 1.325 237 S HN 0.703 nan 8.310 nan 0.000 0.576 238 A N 1.616 124.472 122.820 0.059 0.000 2.363 238 A HA 0.683 5.003 4.320 -0.000 0.000 0.270 238 A C -2.467 175.182 177.584 0.109 0.000 1.121 238 A CA -1.327 50.751 52.037 0.067 0.000 0.800 238 A CB -0.984 18.057 19.000 0.069 0.000 1.052 238 A HN 0.589 nan 8.150 nan 0.000 0.493 239 P HA 0.193 nan 4.420 nan 0.000 0.274 239 P C -0.868 176.611 177.300 0.298 0.000 1.260 239 P CA -0.039 63.117 63.100 0.094 0.000 0.793 239 P CB 0.210 31.912 31.700 0.004 0.000 1.048 240 Y N -0.207 120.141 120.300 0.081 0.000 2.308 240 Y HA 0.419 4.969 4.550 -0.000 0.000 0.329 240 Y C 1.376 177.364 175.900 0.146 0.000 1.111 240 Y CA -0.877 57.317 58.100 0.157 0.000 1.179 240 Y CB 0.057 38.696 38.460 0.299 0.000 1.201 240 Y HN 0.334 nan 8.280 nan 0.000 0.483 241 G N 1.745 110.625 108.800 0.133 0.000 2.441 241 G HA2 0.460 4.419 3.960 -0.000 0.000 0.243 241 G HA3 0.460 4.419 3.960 -0.000 0.000 0.243 241 G C -0.587 174.261 174.900 -0.087 0.000 1.281 241 G CA -0.176 44.939 45.100 0.025 0.000 0.854 241 G HN 0.799 nan 8.290 nan 0.000 0.560 242 A N 2.566 125.273 122.820 -0.188 0.000 2.306 242 A HA 0.940 5.259 4.320 -0.000 0.000 0.330 242 A C 0.096 177.569 177.584 -0.185 0.000 1.146 242 A CA -0.738 51.029 52.037 -0.449 0.000 0.827 242 A CB 1.294 19.956 19.000 -0.564 0.000 1.178 242 A HN 0.582 nan 8.150 nan 0.000 0.490 243 R N -0.233 120.189 120.500 -0.130 0.000 2.626 243 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 243 R C -2.381 174.048 176.300 0.214 0.000 1.031 243 R CA -0.522 55.606 56.100 0.047 0.000 0.898 243 R CB 1.589 31.931 30.300 0.070 0.000 1.222 243 R HN 0.759 nan 8.270 nan 0.000 0.455 244 Y N 1.509 121.837 120.300 0.046 0.000 2.283 244 Y HA 0.153 4.702 4.550 -0.000 0.000 0.329 244 Y C 0.208 176.161 175.900 0.088 0.000 1.181 244 Y CA -0.433 57.729 58.100 0.103 0.000 1.283 244 Y CB 0.813 39.339 38.460 0.110 0.000 1.186 244 Y HN 0.325 nan 8.280 nan 0.000 0.436 245 V N 2.869 122.662 119.914 -0.202 0.000 2.591 245 V HA 0.081 4.200 4.120 -0.000 0.000 0.249 245 V C 1.667 177.590 176.094 -0.285 0.000 1.053 245 V CA 2.055 64.251 62.300 -0.173 0.000 1.068 245 V CB -0.519 31.230 31.823 -0.123 0.000 0.689 245 V HN 1.230 nan 8.190 nan 0.000 0.462 246 G N -0.009 108.434 108.800 -0.595 0.000 2.144 246 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 246 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 246 G C 0.263 175.031 174.900 -0.220 0.000 0.988 246 G CA 0.282 45.105 45.100 -0.462 0.000 0.659 246 G HN 0.629 nan 8.290 nan 0.000 0.522 247 S N -0.521 115.049 115.700 -0.216 0.000 2.672 247 S HA 0.613 5.083 4.470 -0.000 0.000 0.291 247 S C 1.203 175.693 174.600 -0.183 0.000 1.145 247 S CA 0.396 58.510 58.200 -0.144 0.000 1.013 247 S CB 1.137 64.266 63.200 -0.120 0.000 1.017 247 S HN 0.433 nan 8.310 nan 0.000 0.487 248 M N 4.694 124.196 119.600 -0.163 0.000 2.073 248 M HA -0.117 4.363 4.480 -0.000 0.000 0.258 248 M C 1.355 177.424 176.300 -0.385 0.000 1.070 248 M CA 2.296 57.430 55.300 -0.276 0.000 1.103 248 M CB -0.327 32.162 32.600 -0.185 0.000 1.321 248 M HN 0.666 nan 8.290 nan 0.000 0.405 249 V N 0.624 120.344 119.914 -0.323 0.000 2.392 249 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 249 V C 2.610 178.486 176.094 -0.363 0.000 1.059 249 V CA 1.949 63.991 62.300 -0.429 0.000 1.051 249 V CB -1.737 29.875 31.823 -0.351 0.000 0.658 249 V HN 0.665 nan 8.190 nan 0.000 0.455 250 A N -0.134 122.536 122.820 -0.251 0.000 1.930 250 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 250 A C 2.009 179.488 177.584 -0.174 0.000 1.175 250 A CA 1.801 53.734 52.037 -0.173 0.000 0.627 250 A CB -0.446 18.476 19.000 -0.130 0.000 0.815 250 A HN 0.563 nan 8.150 nan 0.000 0.443 251 D N -0.199 120.050 120.400 -0.252 0.000 2.137 251 D HA -0.057 4.582 4.640 -0.000 0.000 0.202 251 D C 2.143 178.252 176.300 -0.320 0.000 0.970 251 D CA 1.368 55.225 54.000 -0.237 0.000 0.837 251 D CB -0.483 40.182 40.800 -0.225 0.000 0.981 251 D HN 0.219 nan 8.370 nan 0.000 0.475 252 V N 0.998 120.609 119.914 -0.505 0.000 2.287 252 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 252 V C 2.392 178.323 176.094 -0.272 0.000 1.053 252 V CA 1.855 63.898 62.300 -0.428 0.000 1.027 252 V CB -0.729 30.793 31.823 -0.502 0.000 0.646 252 V HN 0.232 nan 8.190 nan 0.000 0.447 253 H N 0.341 119.207 119.070 -0.340 0.000 2.353 253 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 253 H C 2.507 177.720 175.328 -0.192 0.000 1.090 253 H CA 2.137 58.080 56.048 -0.176 0.000 1.327 253 H CB -0.055 29.625 29.762 -0.137 0.000 1.383 253 H HN 0.215 nan 8.280 nan 0.000 0.508 254 R N -0.355 120.034 120.500 -0.185 0.000 2.115 254 R HA -0.097 4.242 4.340 -0.000 0.000 0.230 254 R C 1.597 177.703 176.300 -0.324 0.000 1.111 254 R CA 1.707 57.595 56.100 -0.354 0.000 0.976 254 R CB -0.189 29.963 30.300 -0.247 0.000 0.870 254 R HN 0.364 nan 8.270 nan 0.000 0.445 255 T N 1.910 116.357 114.554 -0.178 0.000 2.746 255 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 255 T C 1.677 176.311 174.700 -0.110 0.000 1.039 255 T CA 1.194 63.246 62.100 -0.081 0.000 1.142 255 T CB -0.213 68.646 68.868 -0.015 0.000 0.866 255 T HN 0.199 nan 8.240 nan 0.000 0.444 256 L N 1.088 122.202 121.223 -0.181 0.000 2.191 256 L HA 0.024 4.363 4.340 -0.000 0.000 0.212 256 L C 2.140 178.893 176.870 -0.195 0.000 1.103 256 L CA 1.370 56.105 54.840 -0.175 0.000 0.769 256 L CB -0.365 41.568 42.059 -0.209 0.000 0.908 256 L HN 0.065 nan 8.230 nan 0.000 0.438 257 V N -1.612 118.127 119.914 -0.292 0.000 2.436 257 V HA -0.115 4.005 4.120 -0.000 0.000 0.240 257 V C 1.884 177.967 176.094 -0.018 0.000 1.040 257 V CA 1.052 63.217 62.300 -0.225 0.000 1.052 257 V CB -0.523 31.069 31.823 -0.385 0.000 0.707 257 V HN 0.344 nan 8.190 nan 0.000 0.469 258 Y N 0.676 120.952 120.300 -0.040 0.000 2.497 258 Y HA 0.547 5.097 4.550 -0.000 0.000 0.265 258 Y C 1.474 177.356 175.900 -0.030 0.000 1.111 258 Y CA 0.000 58.083 58.100 -0.029 0.000 1.288 258 Y CB -0.575 37.870 38.460 -0.025 0.000 1.082 258 Y HN 0.339 nan 8.280 nan 0.000 0.536 259 G N -0.541 108.306 108.800 0.078 0.000 2.545 259 G HA2 0.310 4.270 3.960 -0.000 0.000 0.216 259 G HA3 0.310 4.270 3.960 -0.000 0.000 0.216 259 G C 0.239 175.176 174.900 0.062 0.000 1.314 259 G CA -0.195 44.936 45.100 0.052 0.000 0.906 259 G HN 1.161 nan 8.290 nan 0.000 0.563 260 G N -1.317 107.521 108.800 0.063 0.000 2.587 260 G HA2 0.373 4.333 3.960 -0.000 0.000 0.212 260 G HA3 0.373 4.333 3.960 -0.000 0.000 0.212 260 G C -0.266 174.726 174.900 0.153 0.000 1.327 260 G CA 0.397 45.550 45.100 0.088 0.000 0.898 260 G HN 2.360 nan 8.290 nan 0.000 0.551 261 I N -1.070 119.634 120.570 0.224 0.000 2.802 261 I HA 0.791 4.961 4.170 -0.000 0.000 0.298 261 I C -1.226 175.074 176.117 0.305 0.000 1.176 261 I CA -1.324 60.115 61.300 0.230 0.000 1.025 261 I CB 1.838 39.964 38.000 0.210 0.000 1.243 261 I HN 0.861 nan 8.210 nan 0.000 0.424 262 F N 7.529 127.543 119.950 0.107 0.000 2.538 262 F HA 0.818 5.345 4.527 -0.000 0.000 0.325 262 F C -1.257 174.608 175.800 0.108 0.000 1.066 262 F CA -0.682 57.397 58.000 0.132 0.000 0.946 262 F CB 1.839 40.904 39.000 0.108 0.000 1.199 262 F HN 0.328 nan 8.300 nan 0.000 0.473 263 M N 5.603 124.764 119.600 -0.731 0.000 2.413 263 M HA 0.267 4.747 4.480 -0.000 0.000 0.287 263 M C -2.037 173.850 176.300 -0.688 0.000 1.186 263 M CA -0.573 54.410 55.300 -0.528 0.000 0.927 263 M CB 2.677 35.091 32.600 -0.311 0.000 1.715 263 M HN 0.653 nan 8.290 nan 0.000 0.478 264 Y N 2.026 122.043 120.300 -0.472 0.000 2.580 264 Y HA 0.420 4.970 4.550 -0.000 0.000 0.305 264 Y C -2.764 173.034 175.900 -0.171 0.000 1.069 264 Y CA -1.499 56.435 58.100 -0.277 0.000 1.193 264 Y CB 0.860 39.237 38.460 -0.138 0.000 1.126 264 Y HN 0.358 nan 8.280 nan 0.000 0.610 265 P HA 0.186 nan 4.420 nan 0.000 0.272 265 P C -0.628 176.547 177.300 -0.207 0.000 1.248 265 P CA -0.028 62.909 63.100 -0.272 0.000 0.799 265 P CB 0.735 32.186 31.700 -0.416 0.000 0.997 266 A N 1.286 124.046 122.820 -0.101 0.000 2.327 266 A HA 0.563 4.883 4.320 -0.000 0.000 0.283 266 A C -0.019 177.535 177.584 -0.050 0.000 1.127 266 A CA -0.112 51.894 52.037 -0.052 0.000 0.810 266 A CB -0.499 18.493 19.000 -0.014 0.000 1.066 266 A HN 0.753 nan 8.150 nan 0.000 0.492 267 N N 0.354 119.021 118.700 -0.055 0.000 2.396 267 N HA 0.413 5.152 4.740 -0.000 0.000 0.275 267 N C -1.419 174.071 175.510 -0.033 0.000 1.218 267 N CA -0.915 52.113 53.050 -0.036 0.000 0.812 267 N CB 1.007 39.432 38.487 -0.104 0.000 1.592 267 N HN 0.194 nan 8.380 nan 0.000 0.480 268 K N 1.075 121.468 120.400 -0.011 0.000 2.336 268 K HA 0.211 4.531 4.320 -0.000 0.000 0.290 268 K C 0.179 176.776 176.600 -0.005 0.000 1.067 268 K CA 0.363 56.648 56.287 -0.003 0.000 0.962 268 K CB -0.146 32.358 32.500 0.007 0.000 1.008 268 K HN 0.817 nan 8.250 nan 0.000 0.467 269 K N 0.716 121.115 120.400 -0.002 0.000 1.326 269 K HA -0.031 4.289 4.320 -0.000 0.000 0.093 269 K C -0.754 175.855 176.600 0.014 0.000 2.487 269 K CA 0.166 56.459 56.287 0.010 0.000 1.057 269 K CB -0.431 32.075 32.500 0.009 0.000 2.770 269 K HN 0.305 nan 8.250 nan 0.000 0.335 270 S N 3.093 118.794 115.700 0.002 0.000 2.128 270 S HA 0.289 4.759 4.470 -0.000 0.000 0.157 270 S C -2.300 172.308 174.600 0.013 0.000 1.650 270 S CA -0.865 57.349 58.200 0.024 0.000 1.269 270 S CB 1.800 65.037 63.200 0.062 0.000 1.227 270 S HN 0.261 nan 8.310 nan 0.000 0.405 271 P HA -0.074 nan 4.420 nan 0.000 0.239 271 P C 0.498 177.805 177.300 0.011 0.000 1.184 271 P CA 0.691 63.795 63.100 0.007 0.000 0.760 271 P CB -0.108 31.597 31.700 0.009 0.000 0.884 272 K N -1.251 119.162 120.400 0.021 0.000 2.387 272 K HA 0.448 4.768 4.320 -0.000 0.000 0.203 272 K C 0.778 177.404 176.600 0.044 0.000 1.030 272 K CA 0.012 56.312 56.287 0.022 0.000 1.099 272 K CB 0.364 32.875 32.500 0.019 0.000 0.863 272 K HN 0.024 nan 8.250 nan 0.000 0.529 273 G N 2.140 110.982 108.800 0.071 0.000 2.756 273 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.678 273 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.678 273 G C -0.189 174.809 174.900 0.164 0.000 1.349 273 G CA -0.013 45.185 45.100 0.163 0.000 0.847 273 G HN 0.185 nan 8.290 nan 0.000 0.548 274 K N -0.888 119.642 120.400 0.218 0.000 2.214 274 K HA 0.300 4.620 4.320 -0.000 0.000 0.201 274 K C 1.326 177.885 176.600 -0.069 0.000 1.049 274 K CA -0.015 56.289 56.287 0.028 0.000 0.978 274 K CB -0.103 32.323 32.500 -0.123 0.000 0.842 274 K HN 0.492 nan 8.250 nan 0.000 0.474 275 L N 3.748 124.894 121.223 -0.128 0.000 2.456 275 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 275 L C 0.232 177.069 176.870 -0.055 0.000 1.189 275 L CA -0.638 54.150 54.840 -0.087 0.000 0.846 275 L CB 0.405 42.425 42.059 -0.064 0.000 1.111 275 L HN 0.155 nan 8.230 nan 0.000 0.475 276 R N 2.235 122.674 120.500 -0.101 0.000 2.531 276 R HA 0.195 4.534 4.340 -0.000 0.000 0.273 276 R C 0.619 176.767 176.300 -0.254 0.000 1.070 276 R CA -0.777 55.188 56.100 -0.225 0.000 1.112 276 R CB 0.632 30.629 30.300 -0.506 0.000 1.049 276 R HN 0.460 nan 8.270 nan 0.000 0.508 277 L N 1.665 122.743 121.223 -0.242 0.000 2.022 277 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 277 L C 2.075 178.846 176.870 -0.164 0.000 1.076 277 L CA 1.463 56.214 54.840 -0.150 0.000 0.749 277 L CB -0.706 41.301 42.059 -0.087 0.000 0.903 277 L HN 0.589 nan 8.230 nan 0.000 0.439 278 L N -0.639 120.448 121.223 -0.227 0.000 2.042 278 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 278 L C 1.409 178.259 176.870 -0.034 0.000 1.076 278 L CA 1.805 56.599 54.840 -0.077 0.000 0.749 278 L CB -0.737 41.322 42.059 0.001 0.000 0.893 278 L HN 0.568 nan 8.230 nan 0.000 0.432 279 Y N -2.770 117.566 120.300 0.061 0.000 2.713 279 Y HA 0.469 5.019 4.550 -0.000 0.000 0.269 279 Y C 0.844 176.772 175.900 0.047 0.000 1.106 279 Y CA -0.720 57.413 58.100 0.056 0.000 1.174 279 Y CB -0.366 38.123 38.460 0.048 0.000 1.186 279 Y HN 0.069 nan 8.280 nan 0.000 0.555 280 E N -0.909 119.286 120.200 -0.009 0.000 3.902 280 E HA 0.053 4.403 4.350 -0.000 0.000 0.247 280 E C 1.147 177.745 176.600 -0.003 0.000 1.284 280 E CA 0.591 57.006 56.400 0.024 0.000 1.773 280 E CB -0.298 29.402 29.700 -0.000 0.000 1.684 280 E HN 0.297 nan 8.360 nan 0.000 0.762 281 C N 1.843 121.128 119.300 -0.026 0.000 2.455 281 C HA -0.091 4.369 4.460 -0.000 0.000 0.281 281 C C 2.489 177.495 174.990 0.026 0.000 1.237 281 C CA 1.430 60.454 59.018 0.011 0.000 1.726 281 C CB -1.371 26.370 27.740 0.002 0.000 2.068 281 C HN 0.483 nan 8.230 nan 0.000 0.466 282 N N 0.921 119.634 118.700 0.021 0.000 2.018 282 N HA -0.152 4.588 4.740 -0.000 0.000 0.196 282 N C -1.057 174.493 175.510 0.065 0.000 1.043 282 N CA 1.739 54.826 53.050 0.061 0.000 0.856 282 N CB -0.879 37.662 38.487 0.089 0.000 1.042 282 N HN 0.419 nan 8.380 nan 0.000 0.423 283 P HA -0.140 nan 4.420 nan 0.000 0.218 283 P C 1.087 178.412 177.300 0.041 0.000 1.148 283 P CA 1.207 64.287 63.100 -0.034 0.000 0.822 283 P CB 0.121 31.770 31.700 -0.085 0.000 0.784 284 M N -1.540 118.092 119.600 0.053 0.000 2.236 284 M HA 0.029 4.508 4.480 -0.000 0.000 0.266 284 M C 2.081 178.429 176.300 0.079 0.000 1.070 284 M CA 1.340 56.678 55.300 0.064 0.000 1.137 284 M CB -1.771 30.825 32.600 -0.006 0.000 1.378 284 M HN -0.114 nan 8.290 nan 0.000 0.426 285 A N -0.558 122.310 122.820 0.080 0.000 1.877 285 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 285 A C 2.136 179.770 177.584 0.083 0.000 1.186 285 A CA 1.426 53.505 52.037 0.071 0.000 0.620 285 A CB -1.213 17.825 19.000 0.063 0.000 0.822 285 A HN 0.461 nan 8.150 nan 0.000 0.443 286 Y N 0.851 121.146 120.300 -0.009 0.000 2.165 286 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 286 Y C 2.397 178.284 175.900 -0.021 0.000 1.155 286 Y CA 1.891 59.980 58.100 -0.019 0.000 1.164 286 Y CB -0.391 38.043 38.460 -0.043 0.000 0.978 286 Y HN 0.079 nan 8.280 nan 0.000 0.513 287 V N -0.400 119.658 119.914 0.239 0.000 2.295 287 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 287 V C 2.461 178.593 176.094 0.062 0.000 1.049 287 V CA 1.936 64.324 62.300 0.146 0.000 1.024 287 V CB -0.715 31.186 31.823 0.129 0.000 0.648 287 V HN 0.368 nan 8.190 nan 0.000 0.447 288 M N -0.381 119.249 119.600 0.050 0.000 2.082 288 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 288 M C 2.213 178.505 176.300 -0.014 0.000 1.069 288 M CA 1.664 56.975 55.300 0.018 0.000 1.102 288 M CB -1.200 31.414 32.600 0.023 0.000 1.336 288 M HN 0.436 nan 8.290 nan 0.000 0.404 289 E N -0.278 119.893 120.200 -0.049 0.000 2.017 289 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 289 E C 1.891 178.430 176.600 -0.102 0.000 0.997 289 E CA 1.034 57.375 56.400 -0.098 0.000 0.804 289 E CB -0.153 29.439 29.700 -0.181 0.000 0.757 289 E HN 0.353 nan 8.360 nan 0.000 0.448 290 K N 0.203 120.527 120.400 -0.127 0.000 2.360 290 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 290 K C 1.694 178.279 176.600 -0.025 0.000 1.046 290 K CA 0.827 57.070 56.287 -0.073 0.000 0.940 290 K CB -0.180 32.313 32.500 -0.013 0.000 0.748 290 K HN 0.085 nan 8.250 nan 0.000 0.465 291 A N -0.176 122.632 122.820 -0.020 0.000 2.178 291 A HA 0.283 4.603 4.320 -0.000 0.000 0.211 291 A C 1.367 178.943 177.584 -0.013 0.000 1.157 291 A CA 0.988 53.017 52.037 -0.013 0.000 0.780 291 A CB 0.041 19.033 19.000 -0.012 0.000 0.828 291 A HN 0.339 nan 8.150 nan 0.000 0.476 292 G N -2.249 106.540 108.800 -0.019 0.000 2.144 292 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 292 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 292 G C 0.633 175.529 174.900 -0.007 0.000 0.988 292 G CA 0.236 45.328 45.100 -0.014 0.000 0.659 292 G HN 1.284 nan 8.290 nan 0.000 0.522 293 G N -1.042 107.753 108.800 -0.008 0.000 2.795 293 G HA2 0.812 4.772 3.960 -0.000 0.000 0.267 293 G HA3 0.812 4.772 3.960 -0.000 0.000 0.267 293 G C -0.581 174.317 174.900 -0.003 0.000 1.362 293 G CA -1.042 44.059 45.100 0.003 0.000 1.048 293 G HN 0.728 nan 8.290 nan 0.000 0.547 294 L N -0.498 120.729 121.223 0.006 0.000 2.422 294 L HA 0.676 5.015 4.340 -0.000 0.000 0.264 294 L C -0.278 176.596 176.870 0.006 0.000 0.984 294 L CA -0.962 53.877 54.840 -0.002 0.000 0.819 294 L CB 2.566 44.621 42.059 -0.006 0.000 1.330 294 L HN 0.622 nan 8.230 nan 0.000 0.410 295 A N 1.377 124.197 122.820 -0.000 0.000 2.323 295 A HA 0.709 5.029 4.320 -0.000 0.000 0.305 295 A C -0.507 177.071 177.584 -0.011 0.000 1.275 295 A CA -0.425 51.620 52.037 0.012 0.000 0.804 295 A CB 1.368 20.383 19.000 0.024 0.000 1.152 295 A HN 0.565 nan 8.150 nan 0.000 0.487 296 T N 0.328 114.865 114.554 -0.029 0.000 2.908 296 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 296 T C 1.136 175.781 174.700 -0.092 0.000 1.034 296 T CA 0.358 62.417 62.100 -0.067 0.000 1.010 296 T CB 1.238 70.048 68.868 -0.097 0.000 1.068 296 T HN 0.826 nan 8.240 nan 0.000 0.481 297 T N 0.197 114.679 114.554 -0.120 0.000 3.129 297 T HA 0.399 4.749 4.350 -0.000 0.000 0.251 297 T C 1.623 176.152 174.700 -0.284 0.000 1.117 297 T CA 0.701 62.717 62.100 -0.141 0.000 1.034 297 T CB -0.170 68.629 68.868 -0.114 0.000 0.968 297 T HN 1.405 nan 8.240 nan 0.000 0.526 298 G N 1.509 110.079 108.800 -0.383 0.000 2.349 298 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 298 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 298 G C 1.063 175.536 174.900 -0.712 0.000 1.044 298 G CA 0.249 44.851 45.100 -0.830 0.000 0.633 298 G HN 0.400 nan 8.290 nan 0.000 0.506 299 K N 0.875 121.026 120.400 -0.415 0.000 2.273 299 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 299 K C 1.987 178.502 176.600 -0.141 0.000 1.072 299 K CA 1.446 57.594 56.287 -0.232 0.000 0.953 299 K CB -0.126 32.279 32.500 -0.158 0.000 1.043 299 K HN 0.738 nan 8.250 nan 0.000 0.477 300 E N 0.520 120.646 120.200 -0.123 0.000 3.536 300 E HA 0.569 4.919 4.350 -0.000 0.000 0.381 300 E C -0.384 176.171 176.600 -0.076 0.000 0.471 300 E CA -0.698 55.654 56.400 -0.080 0.000 2.090 300 E CB 0.379 30.045 29.700 -0.058 0.000 2.208 300 E HN -0.014 nan 8.360 nan 0.000 0.475 301 A N -0.051 122.736 122.820 -0.056 0.000 2.555 301 A HA 0.406 4.726 4.320 -0.000 0.000 0.297 301 A C 0.447 178.014 177.584 -0.027 0.000 1.060 301 A CA -0.627 51.383 52.037 -0.043 0.000 0.710 301 A CB 1.439 20.418 19.000 -0.034 0.000 1.282 301 A HN 0.241 nan 8.150 nan 0.000 0.399 302 V N 2.118 122.022 119.914 -0.017 0.000 2.287 302 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 302 V C 2.238 178.343 176.094 0.018 0.000 1.053 302 V CA 2.418 64.719 62.300 0.001 0.000 1.027 302 V CB -1.061 30.772 31.823 0.017 0.000 0.646 302 V HN 0.791 nan 8.190 nan 0.000 0.447 303 L N -0.191 121.046 121.223 0.023 0.000 2.376 303 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 303 L C 1.855 178.748 176.870 0.039 0.000 1.133 303 L CA 0.986 55.855 54.840 0.048 0.000 0.816 303 L CB -0.583 41.502 42.059 0.043 0.000 0.933 303 L HN 0.353 nan 8.230 nan 0.000 0.449 304 D N 0.058 120.466 120.400 0.014 0.000 2.354 304 D HA 0.166 4.805 4.640 -0.000 0.000 0.209 304 D C 1.001 177.302 176.300 0.001 0.000 1.015 304 D CA 0.215 54.219 54.000 0.007 0.000 0.867 304 D CB 0.445 41.242 40.800 -0.005 0.000 0.933 304 D HN 0.206 nan 8.370 nan 0.000 0.520 305 I N 1.261 121.831 120.570 0.001 0.000 2.710 305 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 305 I C 0.194 176.306 176.117 -0.007 0.000 1.181 305 I CA 0.182 61.478 61.300 -0.007 0.000 1.430 305 I CB 1.013 39.008 38.000 -0.009 0.000 1.367 305 I HN -0.341 nan 8.210 nan 0.000 0.577 306 V N 8.526 128.430 119.914 -0.017 0.000 2.313 306 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 306 V C -1.733 174.342 176.094 -0.032 0.000 1.017 306 V CA -1.508 60.775 62.300 -0.028 0.000 0.823 306 V CB 1.218 33.024 31.823 -0.029 0.000 1.010 306 V HN 0.651 nan 8.190 nan 0.000 0.443 307 P HA 0.135 nan 4.420 nan 0.000 0.269 307 P C 0.405 177.679 177.300 -0.042 0.000 1.217 307 P CA 0.213 63.287 63.100 -0.042 0.000 0.783 307 P CB 0.921 32.588 31.700 -0.054 0.000 0.898 308 T N -4.101 110.433 114.554 -0.034 0.000 3.080 308 T HA 0.177 4.527 4.350 -0.000 0.000 0.280 308 T C -0.203 174.483 174.700 -0.023 0.000 0.926 308 T CA -0.125 61.959 62.100 -0.027 0.000 0.883 308 T CB 0.073 68.930 68.868 -0.017 0.000 1.194 308 T HN 0.379 nan 8.240 nan 0.000 0.541 309 D N 0.872 121.257 120.400 -0.025 0.000 2.934 309 D HA 0.355 4.995 4.640 -0.000 0.000 0.230 309 D C 1.199 177.469 176.300 -0.049 0.000 1.204 309 D CA -0.889 53.100 54.000 -0.019 0.000 0.873 309 D CB 1.849 42.658 40.800 0.015 0.000 1.645 309 D HN 0.272 nan 8.370 nan 0.000 0.502 310 I N 0.619 121.127 120.570 -0.104 0.000 2.493 310 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 310 I C 0.630 176.628 176.117 -0.197 0.000 1.160 310 I CA 0.868 62.064 61.300 -0.174 0.000 1.445 310 I CB -0.111 37.743 38.000 -0.242 0.000 1.086 310 I HN 0.257 nan 8.210 nan 0.000 0.433 311 H N 2.633 121.737 119.070 0.056 0.000 2.519 311 H HA 0.215 4.771 4.556 -0.000 0.000 0.289 311 H C 0.421 175.746 175.328 -0.006 0.000 1.040 311 H CA -0.238 55.848 56.048 0.063 0.000 1.165 311 H CB -0.162 29.655 29.762 0.091 0.000 1.462 311 H HN 0.620 nan 8.280 nan 0.000 0.555 312 Q N 1.229 121.057 119.800 0.045 0.000 2.364 312 Q HA 0.170 4.510 4.340 -0.000 0.000 0.267 312 Q C -0.380 175.608 176.000 -0.020 0.000 0.999 312 Q CA -0.225 55.588 55.803 0.016 0.000 0.886 312 Q CB 1.289 30.025 28.738 -0.002 0.000 1.243 312 Q HN 0.225 nan 8.270 nan 0.000 0.415 313 R N 1.123 121.622 120.500 -0.002 0.000 2.541 313 R HA 0.801 5.141 4.340 -0.000 0.000 0.263 313 R C -0.867 175.429 176.300 -0.007 0.000 1.112 313 R CA -0.168 55.926 56.100 -0.009 0.000 1.170 313 R CB 1.381 31.691 30.300 0.017 0.000 1.167 313 R HN 0.818 nan 8.270 nan 0.000 0.582 314 A N 1.079 123.901 122.820 0.003 0.000 2.594 314 A HA 0.470 4.790 4.320 -0.000 0.000 0.296 314 A C -2.734 174.872 177.584 0.037 0.000 1.061 314 A CA -1.457 50.584 52.037 0.008 0.000 0.689 314 A CB 1.595 20.590 19.000 -0.008 0.000 1.280 314 A HN 0.467 nan 8.150 nan 0.000 0.406 315 P HA 0.626 nan 4.420 nan 0.000 0.274 315 P C -0.767 176.554 177.300 0.035 0.000 1.256 315 P CA -0.054 63.072 63.100 0.043 0.000 0.795 315 P CB 1.166 32.855 31.700 -0.018 0.000 1.038 316 I N -0.390 120.211 120.570 0.051 0.000 2.753 316 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 316 I C -1.775 174.369 176.117 0.044 0.000 1.425 316 I CA -0.519 60.818 61.300 0.061 0.000 1.039 316 I CB 1.380 39.461 38.000 0.135 0.000 1.349 316 I HN 0.161 nan 8.210 nan 0.000 0.430 317 I N 8.299 128.882 120.570 0.022 0.000 2.512 317 I HA 0.588 4.758 4.170 -0.000 0.000 0.287 317 I C -1.512 174.639 176.117 0.057 0.000 1.069 317 I CA -0.674 60.627 61.300 0.002 0.000 1.056 317 I CB 1.761 39.717 38.000 -0.073 0.000 1.229 317 I HN 0.500 nan 8.210 nan 0.000 0.429 318 L N 4.179 125.485 121.223 0.137 0.000 2.506 318 L HA 1.136 5.476 4.340 -0.000 0.000 0.257 318 L C -0.324 176.627 176.870 0.135 0.000 0.964 318 L CA -0.204 54.707 54.840 0.118 0.000 0.836 318 L CB 1.842 43.977 42.059 0.126 0.000 1.384 318 L HN 0.698 nan 8.230 nan 0.000 0.410 319 G N -0.260 108.591 108.800 0.084 0.000 2.336 319 G HA2 0.346 4.306 3.960 -0.000 0.000 0.286 319 G HA3 0.346 4.306 3.960 -0.000 0.000 0.286 319 G C -1.316 173.621 174.900 0.061 0.000 1.269 319 G CA -0.381 44.770 45.100 0.086 0.000 0.873 319 G HN 0.764 nan 8.290 nan 0.000 0.494 320 S N 2.582 118.325 115.700 0.070 0.000 2.561 320 S HA 0.192 4.662 4.470 -0.000 0.000 0.294 320 S C -0.762 173.873 174.600 0.058 0.000 1.294 320 S CA 0.407 58.645 58.200 0.063 0.000 1.055 320 S CB 1.418 64.668 63.200 0.083 0.000 0.819 320 S HN 0.541 nan 8.310 nan 0.000 0.503 321 P HA -0.146 nan 4.420 nan 0.000 0.216 321 P C 0.884 178.212 177.300 0.047 0.000 1.153 321 P CA 1.216 64.336 63.100 0.035 0.000 0.848 321 P CB 0.180 31.895 31.700 0.024 0.000 0.787 322 E N -0.259 119.979 120.200 0.064 0.000 2.150 322 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 322 E C 1.769 178.435 176.600 0.109 0.000 0.985 322 E CA 0.884 57.331 56.400 0.079 0.000 0.814 322 E CB -0.279 29.471 29.700 0.084 0.000 0.752 322 E HN 0.346 nan 8.360 nan 0.000 0.466 323 D N 0.314 120.797 120.400 0.137 0.000 2.103 323 D HA -0.095 4.544 4.640 -0.000 0.000 0.199 323 D C 2.106 178.442 176.300 0.060 0.000 0.978 323 D CA 0.891 55.006 54.000 0.191 0.000 0.829 323 D CB 0.039 41.004 40.800 0.274 0.000 0.981 323 D HN 0.043 nan 8.370 nan 0.000 0.464 324 V N 1.158 121.084 119.914 0.020 0.000 2.759 324 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 324 V C 2.483 178.560 176.094 -0.029 0.000 1.080 324 V CA 1.412 63.685 62.300 -0.044 0.000 1.101 324 V CB -0.733 31.080 31.823 -0.017 0.000 0.698 324 V HN 0.161 nan 8.190 nan 0.000 0.477 325 T N -0.233 114.329 114.554 0.013 0.000 2.737 325 T HA -0.197 4.152 4.350 -0.000 0.000 0.265 325 T C 1.909 176.631 174.700 0.037 0.000 1.038 325 T CA 1.786 63.900 62.100 0.023 0.000 1.144 325 T CB -0.092 68.797 68.868 0.036 0.000 0.866 325 T HN 0.683 nan 8.240 nan 0.000 0.434 326 E N 0.406 120.645 120.200 0.065 0.000 2.070 326 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 326 E C 2.064 178.720 176.600 0.093 0.000 1.004 326 E CA 1.190 57.659 56.400 0.116 0.000 0.805 326 E CB -0.238 29.600 29.700 0.230 0.000 0.744 326 E HN 0.312 nan 8.360 nan 0.000 0.451 327 L N 0.417 121.605 121.223 -0.058 0.000 2.240 327 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 327 L C 1.909 178.819 176.870 0.066 0.000 1.106 327 L CA 1.190 55.943 54.840 -0.145 0.000 0.793 327 L CB -0.119 41.620 42.059 -0.533 0.000 0.927 327 L HN 0.247 nan 8.230 nan 0.000 0.446 328 L N -0.823 120.430 121.223 0.049 0.000 2.109 328 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 328 L C 2.481 179.421 176.870 0.115 0.000 1.086 328 L CA 1.141 56.029 54.840 0.080 0.000 0.760 328 L CB -0.411 41.652 42.059 0.008 0.000 0.910 328 L HN 0.359 nan 8.230 nan 0.000 0.437 329 E N 0.428 120.680 120.200 0.087 0.000 2.051 329 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 329 E C 2.220 178.888 176.600 0.114 0.000 0.991 329 E CA 1.232 57.684 56.400 0.086 0.000 0.799 329 E CB -0.155 29.586 29.700 0.068 0.000 0.748 329 E HN 0.502 nan 8.360 nan 0.000 0.449 330 I N 0.430 121.064 120.570 0.106 0.000 2.423 330 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 330 I C 2.081 178.249 176.117 0.085 0.000 1.151 330 I CA 1.249 62.604 61.300 0.092 0.000 1.421 330 I CB -0.326 37.685 38.000 0.018 0.000 1.079 330 I HN 0.091 nan 8.210 nan 0.000 0.431 331 Y N 1.011 121.316 120.300 0.008 0.000 2.263 331 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 331 Y C 2.725 178.657 175.900 0.053 0.000 1.130 331 Y CA 1.256 59.353 58.100 -0.005 0.000 1.179 331 Y CB -0.234 38.198 38.460 -0.046 0.000 0.998 331 Y HN 0.159 nan 8.280 nan 0.000 0.532 332 Q N 0.116 120.041 119.800 0.208 0.000 2.020 332 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 332 Q C 2.282 178.351 176.000 0.116 0.000 0.982 332 Q CA 1.795 57.675 55.803 0.128 0.000 0.838 332 Q CB -0.210 28.579 28.738 0.084 0.000 0.899 332 Q HN 0.326 nan 8.270 nan 0.000 0.423 333 K N 0.064 120.539 120.400 0.124 0.000 2.059 333 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 333 K C 1.763 178.373 176.600 0.017 0.000 1.050 333 K CA 1.710 58.036 56.287 0.065 0.000 0.927 333 K CB -0.089 32.465 32.500 0.090 0.000 0.714 333 K HN 0.446 nan 8.250 nan 0.000 0.447 334 H N -0.614 118.459 119.070 0.005 0.000 2.512 334 H HA 0.133 4.689 4.556 -0.000 0.000 0.279 334 H C 0.566 175.909 175.328 0.024 0.000 0.999 334 H CA 0.152 56.199 56.048 -0.002 0.000 1.283 334 H CB 0.134 29.871 29.762 -0.041 0.000 1.421 334 H HN 0.229 nan 8.280 nan 0.000 0.554 335 A N 1.638 124.559 122.820 0.168 0.000 2.540 335 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 335 A C 0.449 178.073 177.584 0.066 0.000 1.061 335 A CA 0.740 52.847 52.037 0.117 0.000 0.758 335 A CB -0.034 19.030 19.000 0.106 0.000 0.991 335 A HN 0.505 nan 8.150 nan 0.000 0.502 336 A N 2.059 124.910 122.820 0.053 0.000 2.483 336 A HA 0.706 5.026 4.320 -0.000 0.000 0.306 336 A C -0.360 177.240 177.584 0.026 0.000 1.137 336 A CA -0.148 51.907 52.037 0.031 0.000 0.626 336 A CB 0.473 19.486 19.000 0.023 0.000 1.352 336 A HN 1.297 nan 8.150 nan 0.000 0.508 337 K N 0.000 120.410 120.400 0.017 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.295 56.287 0.013 0.000 0.838 337 K CB 0.000 32.505 32.500 0.009 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543