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 1rdy_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VKAISTAVRK 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 GAAYVGSMVA 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 D N 2.017 122.414 120.400 -0.004 0.000 2.453 2 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 2 D C -0.627 175.668 176.300 -0.007 0.000 1.088 2 D CA -0.299 53.697 54.000 -0.006 0.000 0.854 2 D CB 1.841 42.636 40.800 -0.008 0.000 1.076 2 D HN 0.315 nan 8.370 nan 0.000 0.533 3 Q N 1.220 121.018 119.800 -0.004 0.000 2.296 3 Q HA 0.412 4.752 4.340 -0.000 0.000 0.263 3 Q C -0.830 175.164 176.000 -0.009 0.000 1.026 3 Q CA -0.220 55.581 55.803 -0.004 0.000 0.912 3 Q CB 0.902 29.642 28.738 0.004 0.000 1.198 3 Q HN 0.484 nan 8.270 nan 0.000 0.407 4 A N 2.813 125.621 122.820 -0.020 0.000 2.291 4 A HA 0.871 5.190 4.320 -0.000 0.000 0.311 4 A C -0.996 176.555 177.584 -0.055 0.000 1.224 4 A CA 0.183 52.197 52.037 -0.037 0.000 0.821 4 A CB 0.905 19.876 19.000 -0.049 0.000 1.172 4 A HN 0.797 nan 8.150 nan 0.000 0.494 5 A N 1.241 124.030 122.820 -0.052 0.000 2.410 5 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 5 A C -1.708 175.890 177.584 0.024 0.000 1.077 5 A CA -0.559 51.441 52.037 -0.062 0.000 0.610 5 A CB 0.128 19.134 19.000 0.011 0.000 1.371 5 A HN 0.795 nan 8.150 nan 0.000 0.510 6 F N 2.123 122.075 119.950 0.004 0.000 2.509 6 F HA 0.411 4.938 4.527 -0.000 0.000 0.344 6 F C -0.529 175.274 175.800 0.005 0.000 1.197 6 F CA -0.745 57.258 58.000 0.004 0.000 1.294 6 F CB -0.071 38.931 39.000 0.004 0.000 1.643 6 F HN 0.309 nan 8.300 nan 0.000 0.596 7 D N 0.315 120.826 120.400 0.186 0.000 2.391 7 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 7 D C -0.262 176.081 176.300 0.073 0.000 1.069 7 D CA -0.172 53.891 54.000 0.104 0.000 0.831 7 D CB 1.638 42.482 40.800 0.074 0.000 1.204 7 D HN 0.045 nan 8.370 nan 0.000 0.503 8 T N 2.358 116.943 114.554 0.052 0.000 2.779 8 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 8 T C -0.174 174.546 174.700 0.033 0.000 0.987 8 T CA -0.862 61.258 62.100 0.033 0.000 0.966 8 T CB 0.655 69.533 68.868 0.017 0.000 0.933 8 T HN 0.106 nan 8.240 nan 0.000 0.442 9 N N 2.929 121.647 118.700 0.030 0.000 2.696 9 N HA 0.281 5.021 4.740 -0.000 0.000 0.246 9 N C -1.213 174.314 175.510 0.030 0.000 1.057 9 N CA -0.498 52.572 53.050 0.033 0.000 0.867 9 N CB 1.214 39.720 38.487 0.033 0.000 1.141 9 N HN 0.461 nan 8.380 nan 0.000 0.517 10 I N 3.270 123.861 120.570 0.035 0.000 2.317 10 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 10 I C -0.853 175.300 176.117 0.061 0.000 1.119 10 I CA -0.957 60.365 61.300 0.037 0.000 1.228 10 I CB 0.123 38.141 38.000 0.031 0.000 1.476 10 I HN 0.013 nan 8.210 nan 0.000 0.514 11 V N 6.690 126.646 119.914 0.070 0.000 2.389 11 V HA 0.337 4.457 4.120 -0.000 0.000 0.264 11 V C 0.867 177.061 176.094 0.166 0.000 1.049 11 V CA -0.346 62.026 62.300 0.121 0.000 0.932 11 V CB 0.420 32.321 31.823 0.130 0.000 1.011 11 V HN 0.751 nan 8.190 nan 0.000 0.475 12 T N 2.227 116.899 114.554 0.196 0.000 2.874 12 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 12 T C 0.989 175.893 174.700 0.340 0.000 0.994 12 T CA -0.608 61.638 62.100 0.242 0.000 1.015 12 T CB 1.559 70.524 68.868 0.161 0.000 1.028 12 T HN 0.299 nan 8.240 nan 0.000 0.523 13 L N 1.441 122.858 121.223 0.322 0.000 2.083 13 L HA -0.019 4.320 4.340 -0.000 0.000 0.209 13 L C 2.584 179.511 176.870 0.094 0.000 1.083 13 L CA 2.089 56.962 54.840 0.054 0.000 0.752 13 L CB -1.339 40.514 42.059 -0.344 0.000 0.899 13 L HN 0.960 nan 8.230 nan 0.000 0.433 14 T N -0.612 114.002 114.554 0.100 0.000 2.746 14 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 14 T C 1.968 176.727 174.700 0.099 0.000 1.039 14 T CA 1.668 63.810 62.100 0.071 0.000 1.142 14 T CB -0.315 68.586 68.868 0.055 0.000 0.866 14 T HN 0.384 nan 8.240 nan 0.000 0.444 15 R N -0.085 120.498 120.500 0.137 0.000 2.081 15 R HA -0.072 4.267 4.340 -0.000 0.000 0.235 15 R C 2.235 178.625 176.300 0.150 0.000 1.131 15 R CA 1.269 57.443 56.100 0.124 0.000 0.960 15 R CB -0.505 29.873 30.300 0.130 0.000 0.856 15 R HN 0.392 nan 8.270 nan 0.000 0.436 16 F N 0.886 120.890 119.950 0.089 0.000 2.026 16 F HA -0.231 4.295 4.527 -0.000 0.000 0.296 16 F C 2.077 177.905 175.800 0.048 0.000 1.133 16 F CA 1.866 59.931 58.000 0.108 0.000 1.188 16 F CB -0.579 38.571 39.000 0.249 0.000 0.968 16 F HN -0.188 nan 8.300 nan 0.000 0.476 17 V N 0.583 120.658 119.914 0.269 0.000 2.324 17 V HA -0.382 3.737 4.120 -0.000 0.000 0.250 17 V C 2.342 178.422 176.094 -0.024 0.000 1.060 17 V CA 2.333 64.689 62.300 0.093 0.000 1.042 17 V CB -0.717 31.132 31.823 0.043 0.000 0.650 17 V HN 0.556 nan 8.190 nan 0.000 0.450 18 M N -0.424 119.171 119.600 -0.009 0.000 2.077 18 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 18 M C 2.110 178.375 176.300 -0.058 0.000 1.070 18 M CA 1.806 57.090 55.300 -0.026 0.000 1.125 18 M CB -0.493 32.105 32.600 -0.005 0.000 1.339 18 M HN 0.208 nan 8.290 nan 0.000 0.409 19 E N 0.062 120.214 120.200 -0.080 0.000 2.038 19 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 19 E C 2.063 178.572 176.600 -0.151 0.000 1.000 19 E CA 1.414 57.750 56.400 -0.108 0.000 0.803 19 E CB -0.526 29.101 29.700 -0.123 0.000 0.750 19 E HN 0.594 nan 8.360 nan 0.000 0.448 20 Q N -0.445 119.201 119.800 -0.258 0.000 2.152 20 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 20 Q C 2.202 178.130 176.000 -0.120 0.000 0.985 20 Q CA 1.539 57.197 55.803 -0.243 0.000 0.863 20 Q CB -0.781 27.749 28.738 -0.347 0.000 0.904 20 Q HN 0.392 nan 8.270 nan 0.000 0.422 21 G N 0.523 109.269 108.800 -0.090 0.000 2.403 21 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 21 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 21 G C 1.581 176.460 174.900 -0.035 0.000 1.154 21 G CA 0.360 45.432 45.100 -0.047 0.000 0.784 21 G HN 0.270 nan 8.290 nan 0.000 0.538 22 R N 0.536 121.009 120.500 -0.044 0.000 2.073 22 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 22 R C 2.640 178.922 176.300 -0.030 0.000 1.134 22 R CA 1.479 57.560 56.100 -0.032 0.000 0.952 22 R CB -0.262 30.018 30.300 -0.034 0.000 0.850 22 R HN 0.289 nan 8.270 nan 0.000 0.433 23 K N 0.539 120.912 120.400 -0.044 0.000 2.009 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 23 K C 2.091 178.678 176.600 -0.022 0.000 1.049 23 K CA 1.619 57.884 56.287 -0.036 0.000 0.929 23 K CB -0.245 32.224 32.500 -0.052 0.000 0.714 23 K HN 0.156 nan 8.250 nan 0.000 0.440 24 A N 0.966 123.773 122.820 -0.021 0.000 2.216 24 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 24 A C 0.450 178.037 177.584 0.005 0.000 1.160 24 A CA 0.612 52.647 52.037 -0.004 0.000 0.725 24 A CB -0.406 18.596 19.000 0.002 0.000 0.784 24 A HN 0.372 nan 8.150 nan 0.000 0.472 25 R N -1.745 118.755 120.500 -0.001 0.000 3.525 25 R HA -0.163 4.177 4.340 -0.000 0.000 0.276 25 R C 0.696 177.004 176.300 0.014 0.000 1.116 25 R CA 0.186 56.289 56.100 0.004 0.000 0.745 25 R CB -2.310 27.993 30.300 0.005 0.000 1.185 25 R HN 0.653 nan 8.270 nan 0.000 0.454 26 G N -0.399 108.412 108.800 0.017 0.000 2.606 26 G HA2 0.196 4.156 3.960 -0.000 0.000 0.252 26 G HA3 0.196 4.156 3.960 -0.000 0.000 0.252 26 G C 1.127 176.045 174.900 0.031 0.000 1.206 26 G CA 0.126 45.247 45.100 0.034 0.000 0.861 26 G HN 0.284 nan 8.290 nan 0.000 0.561 27 T N -2.534 112.046 114.554 0.044 0.000 3.160 27 T HA 0.288 4.637 4.350 -0.000 0.000 0.257 27 T C 1.788 176.509 174.700 0.035 0.000 1.147 27 T CA 0.973 63.094 62.100 0.035 0.000 1.064 27 T CB -0.128 68.762 68.868 0.037 0.000 0.949 27 T HN 2.114 nan 8.240 nan 0.000 0.526 28 G N 1.017 109.840 108.800 0.039 0.000 2.176 28 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 28 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 28 G C 0.502 175.427 174.900 0.042 0.000 0.979 28 G CA 0.552 45.668 45.100 0.026 0.000 0.641 28 G HN 0.598 nan 8.290 nan 0.000 0.530 29 E N -0.474 119.779 120.200 0.089 0.000 2.047 29 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 29 E C 2.433 179.099 176.600 0.110 0.000 0.987 29 E CA 1.373 57.856 56.400 0.139 0.000 0.799 29 E CB -0.153 29.679 29.700 0.220 0.000 0.752 29 E HN 0.612 nan 8.360 nan 0.000 0.449 30 M N 0.010 119.655 119.600 0.075 0.000 2.229 30 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 30 M C 1.918 178.135 176.300 -0.139 0.000 1.063 30 M CA 1.424 56.612 55.300 -0.187 0.000 1.114 30 M CB 0.035 32.477 32.600 -0.264 0.000 1.387 30 M HN 0.101 nan 8.290 nan 0.000 0.420 31 T N 0.539 115.056 114.554 -0.062 0.000 2.652 31 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 31 T C 1.748 176.409 174.700 -0.065 0.000 1.039 31 T CA 1.444 63.509 62.100 -0.058 0.000 1.153 31 T CB -0.288 68.561 68.868 -0.030 0.000 0.863 31 T HN 0.465 nan 8.240 nan 0.000 0.428 32 Q N 0.269 120.045 119.800 -0.039 0.000 2.135 32 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 32 Q C 2.413 178.376 176.000 -0.062 0.000 0.981 32 Q CA 1.008 56.790 55.803 -0.034 0.000 0.856 32 Q CB -0.612 28.127 28.738 0.001 0.000 0.902 32 Q HN 0.369 nan 8.270 nan 0.000 0.425 33 L N 0.676 121.847 121.223 -0.087 0.000 1.976 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 33 L C 2.211 178.963 176.870 -0.196 0.000 1.071 33 L CA 1.627 56.383 54.840 -0.139 0.000 0.746 33 L CB -0.863 41.066 42.059 -0.216 0.000 0.890 33 L HN 0.155 nan 8.230 nan 0.000 0.432 34 L N -0.530 120.564 121.223 -0.214 0.000 2.079 34 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 34 L C 2.270 179.011 176.870 -0.214 0.000 1.081 34 L CA 1.918 56.611 54.840 -0.245 0.000 0.752 34 L CB -0.784 41.156 42.059 -0.198 0.000 0.896 34 L HN 0.476 nan 8.230 nan 0.000 0.433 35 N N -0.828 117.786 118.700 -0.144 0.000 2.166 35 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 35 N C 1.913 177.356 175.510 -0.112 0.000 1.019 35 N CA 1.275 54.261 53.050 -0.107 0.000 0.856 35 N CB 0.040 38.488 38.487 -0.065 0.000 0.993 35 N HN 0.178 nan 8.380 nan 0.000 0.426 36 S N 0.698 116.326 115.700 -0.120 0.000 2.402 36 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 36 S C 1.761 176.259 174.600 -0.170 0.000 1.021 36 S CA 0.508 58.639 58.200 -0.117 0.000 0.974 36 S CB -0.143 62.999 63.200 -0.097 0.000 0.800 36 S HN 0.202 nan 8.310 nan 0.000 0.484 37 L N 1.401 122.473 121.223 -0.252 0.000 2.027 37 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 37 L C 2.563 179.266 176.870 -0.277 0.000 1.074 37 L CA 1.461 56.086 54.840 -0.359 0.000 0.745 37 L CB -1.089 40.616 42.059 -0.589 0.000 0.898 37 L HN 0.497 nan 8.230 nan 0.000 0.433 38 C N -1.084 118.072 119.300 -0.239 0.000 2.413 38 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 38 C C 2.724 177.722 174.990 0.013 0.000 1.248 38 C CA 1.766 60.709 59.018 -0.125 0.000 1.742 38 C CB -1.099 26.578 27.740 -0.104 0.000 2.017 38 C HN 0.633 nan 8.230 nan 0.000 0.481 39 T N 0.725 115.261 114.554 -0.031 0.000 2.788 39 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 39 T C 2.116 176.804 174.700 -0.021 0.000 1.044 39 T CA 1.651 63.744 62.100 -0.013 0.000 1.139 39 T CB -0.478 68.370 68.868 -0.033 0.000 0.867 39 T HN 0.744 nan 8.240 nan 0.000 0.454 40 A N 0.911 123.695 122.820 -0.059 0.000 1.873 40 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 40 A C 2.565 180.147 177.584 -0.004 0.000 1.186 40 A CA 1.233 53.233 52.037 -0.062 0.000 0.616 40 A CB -1.027 17.896 19.000 -0.129 0.000 0.823 40 A HN 0.335 nan 8.150 nan 0.000 0.442 41 V N 0.414 120.350 119.914 0.037 0.000 2.255 41 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 41 V C 2.514 178.709 176.094 0.168 0.000 1.051 41 V CA 2.476 64.880 62.300 0.174 0.000 1.018 41 V CB -0.698 31.252 31.823 0.211 0.000 0.641 41 V HN 0.548 nan 8.190 nan 0.000 0.445 42 K N -0.056 120.432 120.400 0.147 0.000 2.063 42 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 42 K C 2.281 178.858 176.600 -0.038 0.000 1.048 42 K CA 1.598 57.911 56.287 0.043 0.000 0.928 42 K CB -0.452 32.053 32.500 0.009 0.000 0.713 42 K HN 0.497 nan 8.250 nan 0.000 0.442 43 A N 1.306 124.106 122.820 -0.033 0.000 1.933 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 43 A C 2.094 179.623 177.584 -0.092 0.000 1.175 43 A CA 1.240 53.242 52.037 -0.058 0.000 0.628 43 A CB -0.494 18.480 19.000 -0.044 0.000 0.814 43 A HN 0.180 nan 8.150 nan 0.000 0.444 44 I N -1.109 119.401 120.570 -0.100 0.000 2.202 44 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 44 I C 2.814 178.678 176.117 -0.422 0.000 1.091 44 I CA 1.299 62.493 61.300 -0.177 0.000 1.368 44 I CB -0.320 37.643 38.000 -0.061 0.000 1.058 44 I HN 0.390 nan 8.210 nan 0.000 0.410 45 S N 0.384 115.772 115.700 -0.520 0.000 2.359 45 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 45 S C 2.134 176.543 174.600 -0.318 0.000 1.038 45 S CA 2.549 60.384 58.200 -0.608 0.000 1.051 45 S CB -0.445 62.609 63.200 -0.244 0.000 0.944 45 S HN 0.431 nan 8.310 nan 0.000 0.433 46 T N 1.956 116.394 114.554 -0.193 0.000 2.685 46 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 46 T C 1.974 176.607 174.700 -0.111 0.000 1.034 46 T CA 1.626 63.651 62.100 -0.125 0.000 1.149 46 T CB -0.743 68.069 68.868 -0.094 0.000 0.860 46 T HN 0.564 nan 8.240 nan 0.000 0.449 47 A N 0.588 123.333 122.820 -0.124 0.000 1.929 47 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 47 A C 2.573 180.106 177.584 -0.085 0.000 1.176 47 A CA 1.044 53.028 52.037 -0.087 0.000 0.628 47 A CB -0.792 18.164 19.000 -0.074 0.000 0.816 47 A HN 0.365 nan 8.150 nan 0.000 0.444 48 V N -0.056 119.769 119.914 -0.148 0.000 2.407 48 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 48 V C 2.355 178.412 176.094 -0.061 0.000 1.055 48 V CA 2.072 64.304 62.300 -0.113 0.000 1.049 48 V CB -0.773 30.918 31.823 -0.219 0.000 0.662 48 V HN 0.438 nan 8.190 nan 0.000 0.455 49 R N 0.067 120.521 120.500 -0.077 0.000 2.328 49 R HA 0.114 4.454 4.340 -0.000 0.000 0.200 49 R C 0.652 176.942 176.300 -0.018 0.000 0.983 49 R CA -0.034 56.044 56.100 -0.037 0.000 1.062 49 R CB -0.359 29.915 30.300 -0.044 0.000 0.956 49 R HN 0.235 nan 8.270 nan 0.000 0.479 50 K N -1.194 119.198 120.400 -0.014 0.000 3.117 50 K HA -0.180 4.140 4.320 -0.000 0.000 0.269 50 K C -0.655 175.954 176.600 0.015 0.000 1.098 50 K CA 0.970 57.264 56.287 0.012 0.000 0.785 50 K CB -2.425 30.093 32.500 0.030 0.000 1.242 50 K HN 0.345 nan 8.250 nan 0.000 0.491 51 A N 0.043 122.860 122.820 -0.004 0.000 2.404 51 A HA 0.520 4.840 4.320 -0.000 0.000 0.273 51 A C 1.487 179.079 177.584 0.013 0.000 1.144 51 A CA 0.984 53.020 52.037 -0.000 0.000 0.806 51 A CB 0.225 19.212 19.000 -0.023 0.000 1.080 51 A HN 1.131 nan 8.150 nan 0.000 0.509 52 G N 2.109 110.939 108.800 0.050 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 0.847 175.843 174.900 0.160 0.000 0.986 52 G CA 0.444 45.596 45.100 0.087 0.000 0.643 52 G HN 1.172 nan 8.290 nan 0.000 0.522 53 I N 1.779 122.431 120.570 0.137 0.000 2.315 53 I HA 0.021 4.191 4.170 -0.000 0.000 0.251 53 I C 2.832 179.113 176.117 0.273 0.000 1.125 53 I CA 2.601 64.016 61.300 0.192 0.000 1.392 53 I CB -0.441 37.659 38.000 0.166 0.000 1.065 53 I HN 0.652 nan 8.210 nan 0.000 0.424 54 A N -0.591 122.350 122.820 0.202 0.000 2.032 54 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 54 A C 2.197 179.833 177.584 0.086 0.000 1.165 54 A CA 2.048 54.165 52.037 0.133 0.000 0.645 54 A CB -1.150 17.874 19.000 0.040 0.000 0.807 54 A HN 0.690 nan 8.150 nan 0.000 0.453 55 H N -0.829 118.292 119.070 0.084 0.000 2.436 55 H HA 0.085 4.641 4.556 -0.000 0.000 0.294 55 H C 1.924 177.258 175.328 0.010 0.000 1.048 55 H CA 1.160 57.234 56.048 0.042 0.000 1.353 55 H CB -0.042 29.731 29.762 0.018 0.000 1.414 55 H HN 0.423 nan 8.280 nan 0.000 0.536 56 L N 0.152 121.433 121.223 0.097 0.000 2.141 56 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 56 L C 1.088 177.796 176.870 -0.270 0.000 1.094 56 L CA 1.116 55.887 54.840 -0.115 0.000 0.763 56 L CB -0.407 41.514 42.059 -0.229 0.000 0.908 56 L HN 0.257 nan 8.230 nan 0.000 0.437 57 Y N 0.292 120.599 120.300 0.012 0.000 2.547 57 Y HA 0.232 4.782 4.550 -0.000 0.000 0.325 57 Y C 1.575 177.458 175.900 -0.028 0.000 1.165 57 Y CA 0.067 58.162 58.100 -0.008 0.000 1.300 57 Y CB -0.496 37.958 38.460 -0.010 0.000 1.126 57 Y HN 0.242 nan 8.280 nan 0.000 0.513 58 G N 1.109 109.924 108.800 0.026 0.000 2.356 58 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.296 58 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.296 58 G C 1.207 176.085 174.900 -0.037 0.000 1.022 58 G CA 0.738 45.835 45.100 -0.006 0.000 0.961 58 G HN 0.670 nan 8.290 nan 0.000 0.510 59 I N -1.050 119.460 120.570 -0.100 0.000 2.454 59 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 59 I C 2.126 178.155 176.117 -0.147 0.000 1.156 59 I CA 1.965 63.180 61.300 -0.142 0.000 1.433 59 I CB 0.019 37.875 38.000 -0.241 0.000 1.082 59 I HN 0.456 nan 8.210 nan 0.000 0.432 60 A N 0.176 122.895 122.820 -0.169 0.000 2.606 60 A HA 0.469 4.788 4.320 -0.000 0.000 0.290 60 A C 0.972 178.539 177.584 -0.027 0.000 1.174 60 A CA 0.303 52.289 52.037 -0.085 0.000 0.958 60 A CB -0.278 18.683 19.000 -0.065 0.000 1.194 60 A HN 0.527 nan 8.150 nan 0.000 0.526 61 G N 0.836 109.619 108.800 -0.029 0.000 2.330 61 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G C 0.120 175.023 174.900 0.006 0.000 0.818 61 G CA 0.325 45.419 45.100 -0.009 0.000 1.189 61 G HN 0.786 nan 8.290 nan 0.000 0.337 62 S N 1.861 117.566 115.700 0.009 0.000 2.964 62 S HA 0.109 4.579 4.470 -0.000 0.000 0.356 62 S C 1.880 176.486 174.600 0.011 0.000 1.118 62 S CA 0.603 58.816 58.200 0.021 0.000 1.581 62 S CB 0.343 63.548 63.200 0.008 0.000 1.227 62 S HN 0.730 nan 8.310 nan 0.000 0.594 63 T N 2.710 117.274 114.554 0.017 0.000 2.962 63 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 63 T C 1.592 176.296 174.700 0.006 0.000 1.088 63 T CA 1.070 63.175 62.100 0.010 0.000 1.127 63 T CB -0.147 68.729 68.868 0.013 0.000 0.883 63 T HN 0.781 nan 8.240 nan 0.000 0.493 64 N N -1.543 117.162 118.700 0.008 0.000 2.464 64 N HA -0.157 4.583 4.740 -0.000 0.000 0.310 64 N C 1.280 176.792 175.510 0.003 0.000 1.543 64 N CA 0.864 53.915 53.050 0.003 0.000 3.028 64 N CB -0.730 37.757 38.487 0.001 0.000 1.702 64 N HN 0.126 nan 8.380 nan 0.000 1.141 65 V N 2.090 122.009 119.914 0.009 0.000 2.412 65 V HA -0.417 3.703 4.120 -0.000 0.000 0.222 65 V C 1.717 177.809 176.094 -0.003 0.000 0.952 65 V CA 3.615 65.919 62.300 0.006 0.000 1.098 65 V CB -1.572 30.263 31.823 0.020 0.000 0.856 65 V HN 0.508 nan 8.190 nan 0.000 0.519 66 T N 1.201 115.753 114.554 -0.004 0.000 3.098 66 T HA 0.342 4.691 4.350 -0.000 0.000 0.266 66 T C 0.704 175.397 174.700 -0.012 0.000 1.145 66 T CA 1.581 63.673 62.100 -0.012 0.000 1.092 66 T CB -1.108 67.751 68.868 -0.015 0.000 0.908 66 T HN 1.986 nan 8.240 nan 0.000 0.526 67 G N 1.063 109.857 108.800 -0.009 0.000 2.781 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.683 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.683 67 G C 0.242 175.132 174.900 -0.015 0.000 1.390 67 G CA -0.115 44.979 45.100 -0.010 0.000 0.850 67 G HN 0.208 nan 8.290 nan 0.000 0.557 68 D N 0.034 120.425 120.400 -0.015 0.000 2.103 68 D HA -0.036 4.603 4.640 -0.000 0.000 0.199 68 D C 1.608 177.895 176.300 -0.022 0.000 0.978 68 D CA 1.670 55.658 54.000 -0.019 0.000 0.829 68 D CB 0.129 40.920 40.800 -0.015 0.000 0.981 68 D HN 0.614 nan 8.370 nan 0.000 0.464 69 Q N 0.102 119.892 119.800 -0.017 0.000 2.225 69 Q HA 0.224 4.564 4.340 -0.000 0.000 0.177 69 Q C -0.192 175.797 176.000 -0.018 0.000 1.073 69 Q CA -0.627 55.167 55.803 -0.016 0.000 1.134 69 Q CB 0.903 29.634 28.738 -0.010 0.000 1.210 69 Q HN -0.043 nan 8.270 nan 0.000 0.599 70 V N 1.139 121.045 119.914 -0.014 0.000 2.686 70 V HA 0.030 4.150 4.120 -0.000 0.000 0.295 70 V C -0.291 175.799 176.094 -0.007 0.000 1.055 70 V CA 0.181 62.474 62.300 -0.012 0.000 1.050 70 V CB 0.534 32.354 31.823 -0.006 0.000 0.984 70 V HN 0.662 nan 8.190 nan 0.000 0.482 71 K N 4.780 125.175 120.400 -0.008 0.000 2.602 71 K HA 0.418 4.737 4.320 -0.000 0.000 0.201 71 K C -0.266 176.336 176.600 0.003 0.000 1.070 71 K CA -0.415 55.870 56.287 -0.003 0.000 1.026 71 K CB 0.505 33.000 32.500 -0.008 0.000 1.534 71 K HN 0.410 nan 8.250 nan 0.000 0.560 72 K N 3.069 123.474 120.400 0.008 0.000 2.307 72 K HA 0.080 4.400 4.320 -0.000 0.000 0.285 72 K C 0.897 177.510 176.600 0.022 0.000 1.073 72 K CA -0.166 56.130 56.287 0.016 0.000 0.996 72 K CB 0.221 32.732 32.500 0.017 0.000 0.994 72 K HN 0.620 nan 8.250 nan 0.000 0.452 73 L N 2.237 123.473 121.223 0.022 0.000 2.391 73 L HA -0.384 3.956 4.340 -0.000 0.000 0.219 73 L C 1.512 178.407 176.870 0.042 0.000 1.093 73 L CA 1.386 56.242 54.840 0.026 0.000 0.792 73 L CB -0.439 41.638 42.059 0.030 0.000 0.888 73 L HN 0.759 nan 8.230 nan 0.000 0.443 74 D N -0.498 119.926 120.400 0.041 0.000 2.075 74 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 74 D C 2.047 178.375 176.300 0.046 0.000 0.985 74 D CA 1.849 55.876 54.000 0.046 0.000 0.834 74 D CB 0.079 40.900 40.800 0.035 0.000 0.987 74 D HN 0.230 nan 8.370 nan 0.000 0.452 75 V N -0.619 119.315 119.914 0.034 0.000 2.488 75 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 75 V C 2.402 178.518 176.094 0.036 0.000 1.046 75 V CA 1.113 63.433 62.300 0.034 0.000 1.053 75 V CB -0.860 30.976 31.823 0.022 0.000 0.679 75 V HN 0.228 nan 8.190 nan 0.000 0.458 76 L N 1.822 123.062 121.223 0.027 0.000 2.012 76 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 76 L C 2.538 179.424 176.870 0.028 0.000 1.073 76 L CA 2.574 57.425 54.840 0.019 0.000 0.748 76 L CB -1.136 40.928 42.059 0.008 0.000 0.891 76 L HN 0.355 nan 8.230 nan 0.000 0.431 77 S N -0.059 115.666 115.700 0.042 0.000 2.400 77 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 77 S C 1.789 176.441 174.600 0.087 0.000 1.025 77 S CA 1.398 59.635 58.200 0.061 0.000 0.993 77 S CB -0.651 62.605 63.200 0.093 0.000 0.808 77 S HN 0.633 nan 8.310 nan 0.000 0.478 78 N N 1.681 120.445 118.700 0.107 0.000 2.062 78 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 78 N C 1.112 176.692 175.510 0.116 0.000 1.042 78 N CA 1.666 54.817 53.050 0.167 0.000 0.845 78 N CB -0.421 38.141 38.487 0.124 0.000 1.024 78 N HN 0.145 nan 8.380 nan 0.000 0.424 79 D N 0.178 120.617 120.400 0.065 0.000 2.149 79 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 79 D C 2.029 178.334 176.300 0.008 0.000 0.990 79 D CA 0.631 54.653 54.000 0.037 0.000 0.839 79 D CB -0.380 40.434 40.800 0.022 0.000 0.948 79 D HN 0.315 nan 8.370 nan 0.000 0.460 80 L N 0.082 121.304 121.223 -0.001 0.000 2.046 80 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 80 L C 2.428 179.255 176.870 -0.071 0.000 1.077 80 L CA 0.664 55.487 54.840 -0.029 0.000 0.747 80 L CB -0.204 41.840 42.059 -0.025 0.000 0.896 80 L HN -0.024 nan 8.230 nan 0.000 0.432 81 V N 0.122 119.974 119.914 -0.102 0.000 2.229 81 V HA -0.291 3.829 4.120 -0.000 0.000 0.243 81 V C 2.270 178.208 176.094 -0.260 0.000 1.042 81 V CA 1.963 64.099 62.300 -0.273 0.000 1.000 81 V CB -0.318 31.193 31.823 -0.520 0.000 0.637 81 V HN 0.274 nan 8.190 nan 0.000 0.446 82 I N 0.535 121.032 120.570 -0.123 0.000 2.151 82 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 82 I C 2.542 178.635 176.117 -0.040 0.000 1.080 82 I CA 1.977 63.262 61.300 -0.025 0.000 1.339 82 I CB -0.650 37.405 38.000 0.092 0.000 1.039 82 I HN 0.412 nan 8.210 nan 0.000 0.409 83 N N 1.027 119.708 118.700 -0.031 0.000 2.043 83 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 83 N C 1.951 177.442 175.510 -0.032 0.000 1.037 83 N CA 1.705 54.742 53.050 -0.022 0.000 0.851 83 N CB -0.025 38.453 38.487 -0.014 0.000 1.027 83 N HN 0.128 nan 8.380 nan 0.000 0.422 84 V N 1.906 121.786 119.914 -0.057 0.000 2.407 84 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 84 V C 2.496 178.551 176.094 -0.066 0.000 1.055 84 V CA 1.065 63.328 62.300 -0.060 0.000 1.049 84 V CB -0.357 31.415 31.823 -0.084 0.000 0.662 84 V HN 0.300 nan 8.190 nan 0.000 0.455 85 L N -0.759 120.403 121.223 -0.102 0.000 2.072 85 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 85 L C 2.591 179.440 176.870 -0.036 0.000 1.079 85 L CA 1.494 56.277 54.840 -0.095 0.000 0.752 85 L CB -0.529 41.441 42.059 -0.148 0.000 0.906 85 L HN 0.260 nan 8.230 nan 0.000 0.436 86 K N 0.012 120.392 120.400 -0.033 0.000 2.097 86 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 86 K C 2.194 178.784 176.600 -0.018 0.000 1.050 86 K CA 1.654 57.914 56.287 -0.045 0.000 0.938 86 K CB -0.138 32.330 32.500 -0.053 0.000 0.718 86 K HN 0.342 nan 8.250 nan 0.000 0.442 87 S N 0.621 116.359 115.700 0.063 0.000 2.555 87 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 87 S C 1.815 176.609 174.600 0.324 0.000 0.978 87 S CA 1.133 59.459 58.200 0.211 0.000 0.934 87 S CB -0.202 63.072 63.200 0.124 0.000 0.766 87 S HN 0.260 nan 8.310 nan 0.000 0.533 88 S N 0.297 116.115 115.700 0.196 0.000 2.562 88 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 88 S C 0.442 175.234 174.600 0.320 0.000 0.975 88 S CA -0.287 58.019 58.200 0.177 0.000 0.918 88 S CB -1.148 62.088 63.200 0.060 0.000 0.772 88 S HN 0.414 nan 8.310 nan 0.000 0.531 89 F N 0.520 120.471 119.950 0.001 0.000 3.067 89 F HA -0.240 4.287 4.527 -0.000 0.000 0.279 89 F C 1.111 176.929 175.800 0.031 0.000 0.945 89 F CA 0.245 58.252 58.000 0.012 0.000 0.948 89 F CB -1.704 37.300 39.000 0.007 0.000 0.898 89 F HN 0.464 nan 8.300 nan 0.000 0.746 90 A N -1.568 121.343 122.820 0.152 0.000 2.653 90 A HA 0.447 4.767 4.320 -0.000 0.000 0.248 90 A C 0.770 178.460 177.584 0.176 0.000 1.211 90 A CA 0.611 52.751 52.037 0.171 0.000 0.991 90 A CB 0.330 19.440 19.000 0.183 0.000 1.252 90 A HN 0.451 nan 8.150 nan 0.000 0.593 91 T N -2.615 111.995 114.554 0.093 0.000 2.829 91 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 91 T C 0.758 175.481 174.700 0.038 0.000 0.999 91 T CA -0.050 62.107 62.100 0.094 0.000 0.983 91 T CB 1.189 70.100 68.868 0.073 0.000 0.968 91 T HN 0.696 nan 8.240 nan 0.000 0.446 92 C N 1.507 120.832 119.300 0.043 0.000 2.700 92 C HA 0.646 5.106 4.460 -0.000 0.000 0.297 92 C C 0.289 175.294 174.990 0.025 0.000 1.293 92 C CA -0.436 58.589 59.018 0.011 0.000 1.756 92 C CB -0.898 26.840 27.740 -0.003 0.000 2.210 92 C HN 0.676 nan 8.230 nan 0.000 0.553 93 V N 1.752 121.700 119.914 0.058 0.000 2.808 93 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 93 V C -0.910 175.251 176.094 0.111 0.000 1.099 93 V CA -0.276 62.065 62.300 0.069 0.000 0.920 93 V CB 2.008 33.868 31.823 0.062 0.000 1.014 93 V HN 0.359 nan 8.190 nan 0.000 0.425 94 L N 4.159 125.451 121.223 0.116 0.000 2.365 94 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 94 L C -1.074 175.858 176.870 0.103 0.000 1.000 94 L CA -0.945 54.006 54.840 0.184 0.000 0.819 94 L CB 2.282 44.493 42.059 0.254 0.000 1.284 94 L HN 0.344 nan 8.230 nan 0.000 0.418 95 V N 1.373 121.320 119.914 0.055 0.000 2.409 95 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 95 V C -0.077 175.762 176.094 -0.424 0.000 1.017 95 V CA -0.303 61.945 62.300 -0.087 0.000 0.841 95 V CB 1.925 33.759 31.823 0.018 0.000 1.003 95 V HN 0.856 nan 8.190 nan 0.000 0.426 96 T N 2.076 116.284 114.554 -0.577 0.000 2.912 96 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 96 T C 0.853 175.100 174.700 -0.756 0.000 1.030 96 T CA -0.347 61.133 62.100 -1.034 0.000 1.020 96 T CB 1.970 70.141 68.868 -1.162 0.000 1.056 96 T HN 0.727 nan 8.240 nan 0.000 0.480 97 E N 1.362 120.959 120.200 -1.005 0.000 2.085 97 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 97 E C 1.321 177.793 176.600 -0.212 0.000 0.994 97 E CA 1.403 57.419 56.400 -0.639 0.000 0.801 97 E CB 0.137 29.549 29.700 -0.480 0.000 0.743 97 E HN 0.655 nan 8.360 nan 0.000 0.453 98 E N 0.785 120.862 120.200 -0.206 0.000 2.418 98 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 98 E C -0.268 176.289 176.600 -0.072 0.000 1.026 98 E CA 0.461 56.803 56.400 -0.097 0.000 0.862 98 E CB -0.087 29.581 29.700 -0.054 0.000 0.799 98 E HN 0.198 nan 8.360 nan 0.000 0.518 99 D N -0.020 120.336 120.400 -0.073 0.000 2.256 99 D HA 0.054 4.694 4.640 -0.000 0.000 0.240 99 D C 0.903 177.242 176.300 0.064 0.000 1.062 99 D CA -0.314 53.678 54.000 -0.014 0.000 0.832 99 D CB 1.755 42.547 40.800 -0.014 0.000 1.135 99 D HN -0.278 nan 8.370 nan 0.000 0.484 100 K N 2.021 122.426 120.400 0.009 0.000 2.057 100 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 100 K C -0.364 176.362 176.600 0.210 0.000 1.049 100 K CA 1.360 57.645 56.287 -0.003 0.000 0.931 100 K CB -0.074 32.407 32.500 -0.033 0.000 0.714 100 K HN 0.449 nan 8.250 nan 0.000 0.440 101 N N -0.703 118.073 118.700 0.127 0.000 2.430 101 N HA 0.461 5.201 4.740 -0.000 0.000 0.298 101 N C -1.534 174.022 175.510 0.076 0.000 1.130 101 N CA -0.443 52.671 53.050 0.106 0.000 0.894 101 N CB 1.658 40.179 38.487 0.057 0.000 1.209 101 N HN 0.188 nan 8.380 nan 0.000 0.503 102 A N 1.443 124.293 122.820 0.050 0.000 2.454 102 A HA 0.298 4.618 4.320 -0.000 0.000 0.260 102 A C -0.037 177.567 177.584 0.032 0.000 1.106 102 A CA -0.250 51.803 52.037 0.027 0.000 0.780 102 A CB -0.446 18.565 19.000 0.018 0.000 1.044 102 A HN 0.624 nan 8.150 nan 0.000 0.498 103 I N 3.195 123.788 120.570 0.038 0.000 2.352 103 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 103 I C -0.180 175.957 176.117 0.034 0.000 1.036 103 I CA 0.134 61.457 61.300 0.039 0.000 1.336 103 I CB 0.790 38.822 38.000 0.054 0.000 1.407 103 I HN 0.472 nan 8.210 nan 0.000 0.497 104 I N 7.044 127.626 120.570 0.020 0.000 2.301 104 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 104 I C 0.117 176.232 176.117 -0.004 0.000 1.046 104 I CA -0.558 60.748 61.300 0.009 0.000 1.282 104 I CB 1.095 39.096 38.000 0.003 0.000 1.409 104 I HN 0.283 nan 8.210 nan 0.000 0.484 105 V N 6.748 126.656 119.914 -0.010 0.000 2.694 105 V HA -0.087 4.033 4.120 -0.000 0.000 0.306 105 V C 0.526 176.584 176.094 -0.061 0.000 1.054 105 V CA -0.174 62.102 62.300 -0.040 0.000 1.161 105 V CB 0.178 31.970 31.823 -0.052 0.000 0.916 105 V HN 0.678 nan 8.190 nan 0.000 0.490 106 E N 8.213 128.366 120.200 -0.079 0.000 2.534 106 E HA -0.038 4.312 4.350 -0.000 0.000 0.264 106 E C -1.275 175.264 176.600 -0.101 0.000 0.981 106 E CA -0.515 55.836 56.400 -0.081 0.000 0.948 106 E CB 0.017 29.663 29.700 -0.091 0.000 0.934 106 E HN 0.467 nan 8.360 nan 0.000 0.459 107 P HA -0.247 nan 4.420 nan 0.000 0.216 107 P C 0.486 177.739 177.300 -0.079 0.000 1.153 107 P CA 1.525 64.589 63.100 -0.060 0.000 0.858 107 P CB 0.276 31.955 31.700 -0.034 0.000 0.789 108 E N 0.014 120.161 120.200 -0.088 0.000 2.265 108 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 108 E C 1.465 177.912 176.600 -0.255 0.000 0.996 108 E CA 0.927 57.277 56.400 -0.085 0.000 0.832 108 E CB -0.144 29.530 29.700 -0.043 0.000 0.756 108 E HN 0.454 nan 8.360 nan 0.000 0.491 109 K N 0.259 120.402 120.400 -0.428 0.000 2.387 109 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 109 K C 0.201 176.538 176.600 -0.439 0.000 1.030 109 K CA -0.224 55.549 56.287 -0.858 0.000 1.099 109 K CB 0.788 32.766 32.500 -0.870 0.000 0.863 109 K HN -0.073 nan 8.250 nan 0.000 0.529 110 R N 0.996 121.371 120.500 -0.210 0.000 2.734 110 R HA 0.164 4.504 4.340 -0.000 0.000 0.266 110 R C 0.560 176.838 176.300 -0.036 0.000 1.044 110 R CA 0.268 56.309 56.100 -0.097 0.000 1.128 110 R CB 0.657 30.920 30.300 -0.061 0.000 1.010 110 R HN 0.164 nan 8.270 nan 0.000 0.461 111 G N 0.051 108.846 108.800 -0.008 0.000 3.086 111 G HA2 0.285 4.245 3.960 -0.000 0.000 0.282 111 G HA3 0.285 4.245 3.960 -0.000 0.000 0.282 111 G C -0.728 174.148 174.900 -0.041 0.000 1.343 111 G CA -0.718 44.394 45.100 0.019 0.000 0.895 111 G HN 0.583 nan 8.290 nan 0.000 0.557 112 K N -0.895 119.419 120.400 -0.144 0.000 2.576 112 K HA 0.403 4.723 4.320 -0.000 0.000 0.209 112 K C -1.107 175.203 176.600 -0.485 0.000 1.049 112 K CA -0.299 55.806 56.287 -0.303 0.000 1.140 112 K CB 0.122 32.394 32.500 -0.380 0.000 0.871 112 K HN 0.298 nan 8.250 nan 0.000 0.479 113 Y N -0.017 120.302 120.300 0.032 0.000 2.524 113 Y HA 0.474 5.024 4.550 -0.000 0.000 0.344 113 Y C -0.376 175.559 175.900 0.059 0.000 1.012 113 Y CA -1.291 56.836 58.100 0.045 0.000 1.068 113 Y CB 2.243 40.718 38.460 0.026 0.000 1.249 113 Y HN -0.246 nan 8.280 nan 0.000 0.468 114 V N 3.101 123.184 119.914 0.282 0.000 2.540 114 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 114 V C -0.965 175.264 176.094 0.226 0.000 1.035 114 V CA -0.903 61.534 62.300 0.229 0.000 0.873 114 V CB 1.733 33.703 31.823 0.245 0.000 0.992 114 V HN 0.510 nan 8.190 nan 0.000 0.428 115 V N 3.115 123.151 119.914 0.203 0.000 2.487 115 V HA 0.439 4.558 4.120 -0.000 0.000 0.298 115 V C -0.362 175.909 176.094 0.296 0.000 1.028 115 V CA -0.459 61.963 62.300 0.204 0.000 0.860 115 V CB 1.796 33.716 31.823 0.161 0.000 0.991 115 V HN 0.979 nan 8.190 nan 0.000 0.427 116 C N 6.473 125.929 119.300 0.260 0.000 2.298 116 C HA 0.856 5.316 4.460 -0.000 0.000 0.323 116 C C -0.213 174.967 174.990 0.317 0.000 1.284 116 C CA -0.833 58.334 59.018 0.248 0.000 1.577 116 C CB -0.585 27.305 27.740 0.251 0.000 2.249 116 C HN 0.828 nan 8.230 nan 0.000 0.497 117 F N 0.345 120.334 119.950 0.065 0.000 2.643 117 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 117 F C -0.923 174.828 175.800 -0.081 0.000 1.096 117 F CA -1.171 56.864 58.000 0.058 0.000 0.953 117 F CB 1.128 40.173 39.000 0.074 0.000 1.345 117 F HN 0.268 nan 8.300 nan 0.000 0.468 118 D N 2.868 123.370 120.400 0.171 0.000 2.454 118 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 118 D C -1.877 174.554 176.300 0.217 0.000 1.129 118 D CA -2.457 51.557 54.000 0.024 0.000 0.877 118 D CB 2.103 42.952 40.800 0.081 0.000 1.082 118 D HN 0.262 nan 8.370 nan 0.000 0.537 119 P HA -0.136 nan 4.420 nan 0.000 0.213 119 P C 0.326 177.749 177.300 0.205 0.000 1.170 119 P CA 0.568 63.847 63.100 0.298 0.000 0.902 119 P CB 0.818 32.682 31.700 0.274 0.000 0.789 120 L N 0.020 121.330 121.223 0.145 0.000 2.442 120 L HA 0.385 4.725 4.340 -0.000 0.000 0.261 120 L C -0.978 175.945 176.870 0.088 0.000 1.000 120 L CA -0.954 53.970 54.840 0.140 0.000 0.882 120 L CB 0.766 42.905 42.059 0.134 0.000 1.207 120 L HN -0.215 nan 8.230 nan 0.000 0.443 121 D N 2.927 123.366 120.400 0.065 0.000 2.264 121 D HA 0.534 5.174 4.640 -0.000 0.000 0.250 121 D C 1.156 177.467 176.300 0.019 0.000 1.113 121 D CA 0.995 55.013 54.000 0.030 0.000 0.871 121 D CB 1.024 41.822 40.800 -0.003 0.000 1.167 121 D HN 0.794 nan 8.370 nan 0.000 0.447 122 G N 2.557 111.372 108.800 0.024 0.000 2.175 122 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.244 122 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.244 122 G C 1.269 176.193 174.900 0.041 0.000 0.982 122 G CA 0.728 45.842 45.100 0.023 0.000 0.641 122 G HN 0.808 nan 8.290 nan 0.000 0.527 123 S N 0.939 116.669 115.700 0.051 0.000 2.402 123 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 123 S C 2.632 177.262 174.600 0.050 0.000 1.030 123 S CA 2.233 60.467 58.200 0.056 0.000 1.003 123 S CB -0.832 62.403 63.200 0.059 0.000 0.813 123 S HN 1.867 nan 8.310 nan 0.000 0.477 124 S N 2.939 118.669 115.700 0.050 0.000 2.420 124 S HA -0.116 4.354 4.470 -0.000 0.000 0.237 124 S C 1.027 175.656 174.600 0.050 0.000 1.023 124 S CA 1.139 59.369 58.200 0.050 0.000 0.991 124 S CB -0.678 62.557 63.200 0.058 0.000 0.792 124 S HN 0.671 nan 8.310 nan 0.000 0.488 125 N N 1.459 120.189 118.700 0.049 0.000 2.535 125 N HA 0.329 5.068 4.740 -0.000 0.000 0.294 125 N C 0.963 176.499 175.510 0.042 0.000 1.408 125 N CA 0.116 53.193 53.050 0.045 0.000 0.927 125 N CB 0.448 38.963 38.487 0.045 0.000 1.276 125 N HN 0.673 nan 8.380 nan 0.000 0.505 126 I N -2.658 117.939 120.570 0.045 0.000 2.546 126 I HA -0.038 4.132 4.170 -0.000 0.000 0.255 126 I C 1.042 177.185 176.117 0.043 0.000 1.163 126 I CA 0.821 62.149 61.300 0.047 0.000 1.457 126 I CB -0.115 37.916 38.000 0.051 0.000 1.092 126 I HN -0.187 nan 8.210 nan 0.000 0.434 127 D N 2.157 122.582 120.400 0.041 0.000 2.228 127 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 127 D C 1.953 178.273 176.300 0.034 0.000 0.988 127 D CA 1.908 55.931 54.000 0.038 0.000 0.864 127 D CB -0.062 40.760 40.800 0.038 0.000 0.928 127 D HN 0.680 nan 8.370 nan 0.000 0.469 128 C N -0.382 118.938 119.300 0.033 0.000 2.780 128 C HA 0.443 4.903 4.460 -0.000 0.000 0.287 128 C C 1.233 176.240 174.990 0.029 0.000 1.288 128 C CA -0.661 58.374 59.018 0.029 0.000 1.713 128 C CB -1.367 26.390 27.740 0.029 0.000 1.955 128 C HN 0.324 nan 8.230 nan 0.000 0.613 129 L N -0.304 120.938 121.223 0.032 0.000 3.634 129 L HA -0.147 4.193 4.340 -0.000 0.000 0.423 129 L C 0.441 177.332 176.870 0.035 0.000 1.253 129 L CA 0.173 55.033 54.840 0.034 0.000 0.885 129 L CB -2.023 40.054 42.059 0.029 0.000 1.789 129 L HN 0.525 nan 8.230 nan 0.000 0.904 130 V N 0.344 120.278 119.914 0.034 0.000 2.834 130 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 130 V C 1.222 177.336 176.094 0.033 0.000 1.066 130 V CA 0.236 62.552 62.300 0.027 0.000 1.052 130 V CB 1.968 33.802 31.823 0.018 0.000 1.021 130 V HN 0.383 nan 8.190 nan 0.000 0.480 131 S N 6.978 122.692 115.700 0.022 0.000 2.515 131 S HA 0.307 4.776 4.470 -0.000 0.000 0.285 131 S C -0.002 174.603 174.600 0.008 0.000 1.265 131 S CA -0.035 58.179 58.200 0.024 0.000 1.079 131 S CB -0.308 62.891 63.200 -0.002 0.000 0.877 131 S HN 0.653 nan 8.310 nan 0.000 0.493 132 I N -0.329 120.268 120.570 0.046 0.000 3.237 132 I HA 1.054 5.224 4.170 -0.000 0.000 0.308 132 I C 0.358 176.431 176.117 -0.074 0.000 1.093 132 I CA -1.173 60.143 61.300 0.028 0.000 1.001 132 I CB 1.805 39.868 38.000 0.105 0.000 1.245 132 I HN 0.649 nan 8.210 nan 0.000 0.485 133 G N 0.355 109.080 108.800 -0.125 0.000 2.548 133 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 133 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 133 G C -1.699 173.105 174.900 -0.160 0.000 1.349 133 G CA -0.454 44.418 45.100 -0.380 0.000 0.792 133 G HN 0.689 nan 8.290 nan 0.000 0.481 134 T N 0.538 115.003 114.554 -0.148 0.000 2.841 134 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 134 T C -0.409 174.367 174.700 0.126 0.000 1.000 134 T CA -0.141 62.010 62.100 0.085 0.000 0.977 134 T CB 1.264 70.245 68.868 0.189 0.000 0.979 134 T HN 0.441 nan 8.240 nan 0.000 0.446 135 I N 3.894 124.559 120.570 0.158 0.000 2.509 135 I HA 0.674 4.844 4.170 -0.000 0.000 0.293 135 I C -0.987 175.252 176.117 0.203 0.000 1.020 135 I CA -1.150 60.197 61.300 0.079 0.000 1.088 135 I CB 1.556 39.581 38.000 0.042 0.000 1.267 135 I HN 0.637 nan 8.210 nan 0.000 0.430 136 F N 2.665 122.668 119.950 0.089 0.000 2.601 136 F HA 0.942 5.469 4.527 -0.000 0.000 0.309 136 F C -0.359 175.431 175.800 -0.016 0.000 1.089 136 F CA -0.986 57.056 58.000 0.070 0.000 0.940 136 F CB 1.622 40.627 39.000 0.008 0.000 1.273 136 F HN 0.418 nan 8.300 nan 0.000 0.450 137 G N 2.435 111.310 108.800 0.125 0.000 2.662 137 G HA2 0.695 4.655 3.960 -0.000 0.000 0.302 137 G HA3 0.695 4.655 3.960 -0.000 0.000 0.302 137 G C -1.838 172.965 174.900 -0.162 0.000 1.389 137 G CA -0.986 44.033 45.100 -0.135 0.000 0.998 137 G HN 0.798 nan 8.290 nan 0.000 0.502 138 I N 1.224 121.625 120.570 -0.282 0.000 2.436 138 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 138 I C -1.109 174.844 176.117 -0.273 0.000 1.010 138 I CA -0.883 60.300 61.300 -0.195 0.000 1.098 138 I CB 1.975 39.906 38.000 -0.114 0.000 1.266 138 I HN 0.345 nan 8.210 nan 0.000 0.434 139 Y N 3.934 124.299 120.300 0.109 0.000 2.549 139 Y HA 0.601 5.151 4.550 -0.000 0.000 0.339 139 Y C 0.102 176.128 175.900 0.210 0.000 1.053 139 Y CA -0.993 57.172 58.100 0.108 0.000 1.105 139 Y CB 1.490 39.988 38.460 0.063 0.000 1.258 139 Y HN 0.340 nan 8.280 nan 0.000 0.478 140 R N 1.147 121.843 120.500 0.327 0.000 2.407 140 R HA 0.285 4.625 4.340 -0.000 0.000 0.303 140 R C -0.503 175.827 176.300 0.049 0.000 0.981 140 R CA -1.085 55.094 56.100 0.132 0.000 0.905 140 R CB 1.462 31.810 30.300 0.080 0.000 1.099 140 R HN 0.541 nan 8.270 nan 0.000 0.459 141 K N 2.539 122.913 120.400 -0.044 0.000 2.436 141 K HA -0.029 4.291 4.320 -0.000 0.000 0.282 141 K C -0.493 176.081 176.600 -0.042 0.000 1.044 141 K CA 0.391 56.658 56.287 -0.033 0.000 1.028 141 K CB 0.259 32.728 32.500 -0.052 0.000 0.919 141 K HN 0.554 nan 8.250 nan 0.000 0.474 142 N N 2.920 121.602 118.700 -0.031 0.000 3.209 142 N HA 0.035 4.775 4.740 -0.000 0.000 0.309 142 N C -1.348 174.144 175.510 -0.030 0.000 1.384 142 N CA -0.417 52.615 53.050 -0.029 0.000 1.173 142 N CB 0.634 39.105 38.487 -0.027 0.000 1.460 142 N HN 0.608 nan 8.380 nan 0.000 0.534 143 S N -2.047 113.634 115.700 -0.032 0.000 2.680 143 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 143 S C 0.310 174.893 174.600 -0.028 0.000 1.189 143 S CA -0.543 57.641 58.200 -0.027 0.000 0.909 143 S CB 0.955 64.140 63.200 -0.026 0.000 1.227 143 S HN 0.128 nan 8.310 nan 0.000 0.501 144 T N -2.704 111.836 114.554 -0.023 0.000 3.009 144 T HA 0.313 4.663 4.350 -0.000 0.000 0.267 144 T C -0.068 174.620 174.700 -0.019 0.000 0.942 144 T CA 0.263 62.350 62.100 -0.021 0.000 0.883 144 T CB -0.148 68.710 68.868 -0.018 0.000 1.192 144 T HN 0.557 nan 8.240 nan 0.000 0.524 145 D N 2.622 123.012 120.400 -0.018 0.000 2.400 145 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 145 D C 0.145 176.436 176.300 -0.016 0.000 1.157 145 D CA 0.101 54.091 54.000 -0.015 0.000 0.889 145 D CB 0.683 41.474 40.800 -0.015 0.000 1.199 145 D HN 0.337 nan 8.370 nan 0.000 0.436 146 E N 2.803 122.995 120.200 -0.013 0.000 2.558 146 E HA 0.027 4.377 4.350 -0.000 0.000 0.255 146 E C -1.792 174.800 176.600 -0.012 0.000 0.968 146 E CA -0.964 55.428 56.400 -0.013 0.000 0.939 146 E CB 0.080 29.774 29.700 -0.011 0.000 0.921 146 E HN 0.322 nan 8.360 nan 0.000 0.477 147 P HA -0.106 nan 4.420 nan 0.000 0.258 147 P C -0.666 176.631 177.300 -0.004 0.000 1.187 147 P CA 0.511 63.606 63.100 -0.009 0.000 0.767 147 P CB 0.547 32.242 31.700 -0.007 0.000 0.770 148 S N 0.959 116.657 115.700 -0.004 0.000 2.704 148 S HA 0.250 4.720 4.470 -0.000 0.000 0.296 148 S C 1.170 175.770 174.600 -0.001 0.000 1.138 148 S CA -0.792 57.407 58.200 -0.002 0.000 0.875 148 S CB 1.745 64.942 63.200 -0.005 0.000 1.151 148 S HN 0.421 nan 8.310 nan 0.000 0.500 149 E N 0.931 121.132 120.200 0.001 0.000 2.147 149 E HA -0.247 4.102 4.350 -0.000 0.000 0.199 149 E C 1.480 178.072 176.600 -0.014 0.000 1.005 149 E CA 1.637 58.036 56.400 -0.001 0.000 0.810 149 E CB -0.256 29.445 29.700 0.002 0.000 0.736 149 E HN 0.632 nan 8.360 nan 0.000 0.460 150 K N 0.242 120.631 120.400 -0.018 0.000 2.218 150 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 150 K C 1.596 178.167 176.600 -0.049 0.000 1.046 150 K CA 1.393 57.661 56.287 -0.032 0.000 0.933 150 K CB -0.075 32.408 32.500 -0.028 0.000 0.728 150 K HN 0.285 nan 8.250 nan 0.000 0.454 151 D N 0.326 120.704 120.400 -0.037 0.000 2.312 151 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 151 D C 1.506 177.761 176.300 -0.074 0.000 0.964 151 D CA 0.653 54.624 54.000 -0.048 0.000 0.877 151 D CB 0.228 41.017 40.800 -0.018 0.000 0.924 151 D HN 0.229 nan 8.370 nan 0.000 0.515 152 A N 0.396 123.186 122.820 -0.051 0.000 2.132 152 A HA 0.071 4.391 4.320 -0.000 0.000 0.213 152 A C 1.474 178.966 177.584 -0.155 0.000 1.154 152 A CA -0.048 51.967 52.037 -0.037 0.000 0.753 152 A CB -0.136 18.887 19.000 0.039 0.000 0.826 152 A HN 0.142 nan 8.150 nan 0.000 0.469 153 L N 1.467 122.600 121.223 -0.150 0.000 2.437 153 L HA 0.161 4.501 4.340 -0.000 0.000 0.243 153 L C -0.463 176.271 176.870 -0.226 0.000 1.346 153 L CA 0.018 54.766 54.840 -0.154 0.000 1.233 153 L CB -0.683 41.319 42.059 -0.094 0.000 1.436 153 L HN 0.438 nan 8.230 nan 0.000 0.416 154 Q N 1.963 121.516 119.800 -0.413 0.000 2.356 154 Q HA 0.464 4.804 4.340 -0.000 0.000 0.270 154 Q C -2.406 173.403 176.000 -0.318 0.000 1.058 154 Q CA -2.178 53.363 55.803 -0.436 0.000 0.802 154 Q CB 2.506 30.821 28.738 -0.705 0.000 1.303 154 Q HN 0.095 nan 8.270 nan 0.000 0.444 155 P HA -0.097 nan 4.420 nan 0.000 0.268 155 P C 0.435 177.823 177.300 0.147 0.000 1.208 155 P CA 0.276 63.382 63.100 0.011 0.000 0.777 155 P CB 0.614 32.325 31.700 0.017 0.000 0.875 156 G N 1.751 110.667 108.800 0.194 0.000 2.535 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 156 G C 1.600 176.666 174.900 0.276 0.000 1.122 156 G CA 0.230 45.490 45.100 0.266 0.000 0.769 156 G HN 0.388 nan 8.290 nan 0.000 0.549 157 R N 0.644 121.272 120.500 0.213 0.000 2.189 157 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 157 R C 1.549 177.982 176.300 0.221 0.000 1.092 157 R CA 0.782 57.004 56.100 0.202 0.000 0.989 157 R CB -0.296 30.075 30.300 0.118 0.000 0.876 157 R HN 0.214 nan 8.270 nan 0.000 0.457 158 N N -0.474 118.365 118.700 0.231 0.000 2.398 158 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 158 N C -0.477 175.227 175.510 0.323 0.000 1.122 158 N CA 0.110 53.302 53.050 0.237 0.000 0.866 158 N CB 0.130 38.704 38.487 0.144 0.000 0.970 158 N HN 0.153 nan 8.380 nan 0.000 0.462 159 L N 0.235 121.577 121.223 0.199 0.000 2.453 159 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 159 L C 1.619 178.388 176.870 -0.168 0.000 1.182 159 L CA -0.075 54.653 54.840 -0.186 0.000 0.858 159 L CB 1.083 42.747 42.059 -0.658 0.000 1.120 159 L HN -0.060 nan 8.230 nan 0.000 0.474 160 V N 3.113 122.954 119.914 -0.122 0.000 2.825 160 V HA 0.355 4.475 4.120 -0.000 0.000 0.246 160 V C 0.665 176.696 176.094 -0.105 0.000 1.068 160 V CA 1.179 63.462 62.300 -0.028 0.000 1.088 160 V CB 0.619 32.492 31.823 0.083 0.000 0.733 160 V HN 0.818 nan 8.190 nan 0.000 0.468 161 A N -0.718 121.967 122.820 -0.225 0.000 2.594 161 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 161 A C -0.757 176.681 177.584 -0.243 0.000 1.071 161 A CA 0.010 51.949 52.037 -0.162 0.000 0.685 161 A CB 1.675 20.642 19.000 -0.054 0.000 1.285 161 A HN 1.401 nan 8.150 nan 0.000 0.405 162 A N -0.213 122.500 122.820 -0.179 0.000 2.608 162 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 162 A C -0.108 177.251 177.584 -0.376 0.000 1.066 162 A CA 0.166 52.029 52.037 -0.291 0.000 0.676 162 A CB 1.005 19.782 19.000 -0.371 0.000 1.277 162 A HN 2.787 nan 8.150 nan 0.000 0.413 163 G N -1.066 107.172 108.800 -0.935 0.000 2.336 163 G HA2 0.684 4.644 3.960 -0.000 0.000 0.286 163 G HA3 0.684 4.644 3.960 -0.000 0.000 0.286 163 G C -1.479 172.799 174.900 -1.035 0.000 1.269 163 G CA 0.431 45.014 45.100 -0.861 0.000 0.873 163 G HN 2.285 nan 8.290 nan 0.000 0.494 164 Y N -2.597 117.381 120.300 -0.537 0.000 2.656 164 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 164 Y C -0.363 175.486 175.900 -0.084 0.000 1.179 164 Y CA -1.367 56.567 58.100 -0.277 0.000 1.050 164 Y CB 1.318 39.637 38.460 -0.235 0.000 1.308 164 Y HN 1.430 nan 8.280 nan 0.000 0.456 165 A N 2.352 125.251 122.820 0.132 0.000 2.291 165 A HA 0.655 4.974 4.320 -0.000 0.000 0.311 165 A C -1.891 175.533 177.584 -0.267 0.000 1.224 165 A CA -0.624 51.395 52.037 -0.030 0.000 0.821 165 A CB 0.863 19.869 19.000 0.011 0.000 1.172 165 A HN 0.805 nan 8.150 nan 0.000 0.494 166 L N 3.544 124.679 121.223 -0.148 0.000 2.257 166 L HA 0.548 4.888 4.340 -0.000 0.000 0.290 166 L C -1.386 175.386 176.870 -0.163 0.000 1.044 166 L CA -0.254 54.448 54.840 -0.230 0.000 0.810 166 L CB 0.203 42.151 42.059 -0.185 0.000 1.193 166 L HN 0.569 nan 8.230 nan 0.000 0.425 167 Y N 5.450 125.769 120.300 0.033 0.000 2.817 167 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 167 Y C 0.967 176.874 175.900 0.012 0.000 1.281 167 Y CA -0.610 57.508 58.100 0.030 0.000 1.564 167 Y CB -0.004 38.477 38.460 0.035 0.000 1.628 167 Y HN 0.684 nan 8.280 nan 0.000 0.489 168 G N 0.495 109.357 108.800 0.103 0.000 3.227 168 G HA2 0.102 4.062 3.960 -0.000 0.000 0.171 168 G HA3 0.102 4.062 3.960 -0.000 0.000 0.171 168 G C 1.101 176.041 174.900 0.066 0.000 1.463 168 G CA 0.082 45.219 45.100 0.061 0.000 1.016 168 G HN 0.368 nan 8.290 nan 0.000 0.594 169 S N -0.708 115.022 115.700 0.051 0.000 2.507 169 S HA 0.461 4.931 4.470 -0.000 0.000 0.235 169 S C 0.762 175.389 174.600 0.045 0.000 0.988 169 S CA 0.993 59.221 58.200 0.046 0.000 0.944 169 S CB -0.302 62.924 63.200 0.043 0.000 0.762 169 S HN 1.463 nan 8.310 nan 0.000 0.526 170 A N -0.130 122.723 122.820 0.054 0.000 2.599 170 A HA 0.668 4.987 4.320 -0.000 0.000 0.290 170 A C -0.705 176.932 177.584 0.088 0.000 1.101 170 A CA -0.794 51.277 52.037 0.057 0.000 0.674 170 A CB 0.641 19.668 19.000 0.045 0.000 1.277 170 A HN 0.150 nan 8.150 nan 0.000 0.419 171 T N 1.355 115.977 114.554 0.113 0.000 2.829 171 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 171 T C -0.308 174.519 174.700 0.213 0.000 0.990 171 T CA 0.003 62.224 62.100 0.202 0.000 1.028 171 T CB 0.795 69.823 68.868 0.268 0.000 0.951 171 T HN 0.675 nan 8.240 nan 0.000 0.460 172 M N 3.740 123.452 119.600 0.186 0.000 2.446 172 M HA 0.667 5.147 4.480 -0.000 0.000 0.294 172 M C -2.159 174.199 176.300 0.097 0.000 1.158 172 M CA -1.091 54.310 55.300 0.169 0.000 0.899 172 M CB 1.949 34.551 32.600 0.004 0.000 1.687 172 M HN 0.512 nan 8.290 nan 0.000 0.455 173 L N 5.267 126.506 121.223 0.025 0.000 2.319 173 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 173 L C -1.574 175.182 176.870 -0.191 0.000 1.005 173 L CA -0.438 54.272 54.840 -0.216 0.000 0.828 173 L CB 1.754 43.411 42.059 -0.670 0.000 1.227 173 L HN 0.540 nan 8.230 nan 0.000 0.415 174 V N 6.078 125.750 119.914 -0.403 0.000 2.383 174 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 174 V C -0.300 175.591 176.094 -0.339 0.000 1.036 174 V CA -0.494 61.555 62.300 -0.419 0.000 0.889 174 V CB 1.345 32.654 31.823 -0.855 0.000 0.985 174 V HN 0.599 nan 8.190 nan 0.000 0.459 175 L N 5.366 126.521 121.223 -0.114 0.000 2.341 175 L HA 0.929 5.269 4.340 -0.000 0.000 0.278 175 L C -0.037 176.847 176.870 0.023 0.000 1.005 175 L CA -0.215 54.599 54.840 -0.044 0.000 0.818 175 L CB 1.530 43.554 42.059 -0.059 0.000 1.259 175 L HN 0.706 nan 8.230 nan 0.000 0.418 176 A N 6.468 129.321 122.820 0.054 0.000 2.356 176 A HA 0.910 5.230 4.320 -0.000 0.000 0.310 176 A C -0.779 176.952 177.584 0.246 0.000 1.075 176 A CA -0.617 51.508 52.037 0.146 0.000 0.746 176 A CB 1.132 20.235 19.000 0.171 0.000 1.221 176 A HN 0.785 nan 8.150 nan 0.000 0.443 177 M N 1.499 121.250 119.600 0.251 0.000 2.907 177 M HA 0.276 4.756 4.480 -0.000 0.000 0.282 177 M C 1.524 177.974 176.300 0.251 0.000 1.259 177 M CA -0.592 54.862 55.300 0.256 0.000 0.753 177 M CB 1.491 34.194 32.600 0.171 0.000 1.744 177 M HN 0.753 nan 8.290 nan 0.000 0.434 178 V N -0.018 120.023 119.914 0.212 0.000 2.392 178 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 178 V C 1.422 177.565 176.094 0.083 0.000 1.059 178 V CA 2.636 65.025 62.300 0.148 0.000 1.051 178 V CB -1.333 30.564 31.823 0.124 0.000 0.658 178 V HN 1.013 nan 8.190 nan 0.000 0.455 179 N N 1.609 120.362 118.700 0.090 0.000 2.494 179 N HA 0.384 5.124 4.740 -0.000 0.000 0.182 179 N C 0.797 176.351 175.510 0.073 0.000 1.076 179 N CA 1.088 54.181 53.050 0.071 0.000 0.908 179 N CB 0.133 38.661 38.487 0.070 0.000 0.967 179 N HN 1.094 nan 8.380 nan 0.000 0.449 180 G N -1.739 107.110 108.800 0.081 0.000 2.357 180 G HA2 0.227 4.187 3.960 -0.000 0.000 0.289 180 G HA3 0.227 4.187 3.960 -0.000 0.000 0.289 180 G C -2.124 172.819 174.900 0.073 0.000 1.302 180 G CA -0.466 44.669 45.100 0.059 0.000 0.936 180 G HN 0.072 nan 8.290 nan 0.000 0.513 181 V N 1.773 121.708 119.914 0.035 0.000 2.459 181 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 181 V C -0.491 175.597 176.094 -0.010 0.000 1.029 181 V CA -0.973 61.337 62.300 0.017 0.000 0.874 181 V CB 1.643 33.457 31.823 -0.015 0.000 0.985 181 V HN 0.682 nan 8.190 nan 0.000 0.438 182 N N 2.153 120.842 118.700 -0.018 0.000 2.229 182 N HA 0.542 5.282 4.740 -0.000 0.000 0.298 182 N C -1.385 174.056 175.510 -0.114 0.000 1.114 182 N CA -0.354 52.615 53.050 -0.136 0.000 0.776 182 N CB 2.269 40.592 38.487 -0.273 0.000 1.501 182 N HN 0.549 nan 8.380 nan 0.000 0.474 183 C N 1.440 120.582 119.300 -0.264 0.000 2.382 183 C HA 0.656 5.116 4.460 -0.000 0.000 0.327 183 C C -0.684 174.113 174.990 -0.321 0.000 1.250 183 C CA -0.674 58.265 59.018 -0.131 0.000 1.707 183 C CB -0.799 26.901 27.740 -0.066 0.000 2.272 183 C HN 0.554 nan 8.230 nan 0.000 0.506 184 F N 2.549 122.439 119.950 -0.100 0.000 2.507 184 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 184 F C 0.105 176.021 175.800 0.193 0.000 1.136 184 F CA -0.795 57.209 58.000 0.007 0.000 0.930 184 F CB 1.305 40.267 39.000 -0.062 0.000 1.166 184 F HN 0.425 nan 8.300 nan 0.000 0.436 185 M N 4.228 124.006 119.600 0.297 0.000 2.233 185 M HA 0.492 4.972 4.480 -0.000 0.000 0.355 185 M C -1.269 175.145 176.300 0.189 0.000 1.191 185 M CA -0.731 54.703 55.300 0.225 0.000 1.101 185 M CB 0.970 33.626 32.600 0.095 0.000 1.592 185 M HN 0.537 nan 8.290 nan 0.000 0.461 186 L N 5.337 126.579 121.223 0.031 0.000 2.278 186 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 186 L C -0.760 175.993 176.870 -0.195 0.000 1.072 186 L CA 0.207 54.825 54.840 -0.369 0.000 0.819 186 L CB 0.380 42.055 42.059 -0.640 0.000 1.176 186 L HN 0.649 nan 8.230 nan 0.000 0.435 187 D N 7.599 127.895 120.400 -0.173 0.000 2.393 187 D HA 0.182 4.821 4.640 -0.000 0.000 0.232 187 D C -1.760 174.457 176.300 -0.138 0.000 1.192 187 D CA -1.912 52.026 54.000 -0.103 0.000 0.882 187 D CB 1.538 42.299 40.800 -0.064 0.000 1.038 187 D HN 0.441 nan 8.370 nan 0.000 0.499 188 P HA -0.086 nan 4.420 nan 0.000 0.226 188 P C 1.003 178.252 177.300 -0.084 0.000 1.153 188 P CA 0.462 63.493 63.100 -0.114 0.000 0.777 188 P CB 0.336 31.985 31.700 -0.085 0.000 0.794 189 A N 0.976 123.757 122.820 -0.065 0.000 1.930 189 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 189 A C 2.115 179.670 177.584 -0.049 0.000 1.175 189 A CA 1.475 53.483 52.037 -0.048 0.000 0.627 189 A CB -1.185 17.793 19.000 -0.036 0.000 0.815 189 A HN 0.389 nan 8.150 nan 0.000 0.443 190 I N -5.222 115.314 120.570 -0.057 0.000 4.082 190 I HA 0.484 4.654 4.170 -0.000 0.000 0.337 190 I C 1.046 177.124 176.117 -0.067 0.000 1.352 190 I CA 0.363 61.633 61.300 -0.050 0.000 1.097 190 I CB -0.055 37.924 38.000 -0.036 0.000 1.048 190 I HN 0.296 nan 8.210 nan 0.000 0.393 191 G N 1.991 110.730 108.800 -0.102 0.000 2.323 191 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.292 191 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.292 191 G C -0.271 174.543 174.900 -0.144 0.000 1.040 191 G CA 0.293 45.311 45.100 -0.137 0.000 0.942 191 G HN 0.564 nan 8.290 nan 0.000 0.506 192 E N -1.340 118.762 120.200 -0.163 0.000 2.312 192 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 192 E C -0.773 175.734 176.600 -0.154 0.000 0.894 192 E CA -0.898 55.450 56.400 -0.087 0.000 0.773 192 E CB 1.285 30.981 29.700 -0.007 0.000 1.241 192 E HN 0.055 nan 8.360 nan 0.000 0.432 193 F N 1.641 121.622 119.950 0.052 0.000 2.385 193 F HA 0.411 4.938 4.527 -0.000 0.000 0.360 193 F C 0.458 176.376 175.800 0.196 0.000 1.122 193 F CA -0.434 57.631 58.000 0.108 0.000 1.090 193 F CB 0.704 39.742 39.000 0.064 0.000 1.150 193 F HN 0.176 nan 8.300 nan 0.000 0.472 194 I N 4.929 125.686 120.570 0.312 0.000 2.353 194 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 194 I C -0.424 175.725 176.117 0.053 0.000 0.992 194 I CA -1.098 60.310 61.300 0.181 0.000 1.268 194 I CB 1.419 39.464 38.000 0.076 0.000 1.387 194 I HN 0.323 nan 8.210 nan 0.000 0.478 195 L N 8.470 129.611 121.223 -0.136 0.000 2.562 195 L HA 0.026 4.366 4.340 -0.000 0.000 0.271 195 L C 0.802 177.496 176.870 -0.292 0.000 1.167 195 L CA 0.611 55.103 54.840 -0.579 0.000 0.917 195 L CB 0.852 42.596 42.059 -0.524 0.000 1.187 195 L HN 0.585 nan 8.230 nan 0.000 0.482 196 V N 0.110 119.854 119.914 -0.283 0.000 3.635 196 V HA 0.467 4.586 4.120 -0.000 0.000 0.266 196 V C 0.305 176.310 176.094 -0.149 0.000 1.316 196 V CA 0.112 62.325 62.300 -0.145 0.000 1.060 196 V CB 0.259 32.040 31.823 -0.070 0.000 0.820 196 V HN 0.747 nan 8.190 nan 0.000 0.447 197 D N 0.797 121.065 120.400 -0.220 0.000 2.964 197 D HA 0.501 5.141 4.640 -0.000 0.000 0.234 197 D C -1.190 174.976 176.300 -0.224 0.000 1.223 197 D CA -0.338 53.558 54.000 -0.172 0.000 0.889 197 D CB 3.230 43.951 40.800 -0.131 0.000 1.609 197 D HN 0.199 nan 8.370 nan 0.000 0.523 198 R N 1.716 122.129 120.500 -0.146 0.000 2.562 198 R HA 0.302 4.642 4.340 -0.000 0.000 0.298 198 R C -0.315 175.950 176.300 -0.059 0.000 0.961 198 R CA -0.480 55.552 56.100 -0.113 0.000 0.881 198 R CB 0.834 31.096 30.300 -0.065 0.000 1.159 198 R HN 0.464 nan 8.270 nan 0.000 0.450 199 N N 1.017 119.699 118.700 -0.031 0.000 2.696 199 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 199 N C -0.979 174.514 175.510 -0.029 0.000 1.031 199 N CA 0.296 53.340 53.050 -0.010 0.000 0.730 199 N CB -0.480 38.009 38.487 0.004 0.000 0.894 199 N HN 0.172 nan 8.380 nan 0.000 0.544 200 V N 0.722 120.610 119.914 -0.044 0.000 2.458 200 V HA 0.002 4.122 4.120 -0.000 0.000 0.287 200 V C 0.775 176.844 176.094 -0.042 0.000 1.009 200 V CA 0.493 62.762 62.300 -0.053 0.000 1.091 200 V CB 0.662 32.445 31.823 -0.068 0.000 0.960 200 V HN 0.137 nan 8.190 nan 0.000 0.476 201 K N 4.799 125.176 120.400 -0.039 0.000 2.221 201 K HA 0.549 4.869 4.320 -0.000 0.000 0.258 201 K C -0.387 176.193 176.600 -0.032 0.000 0.944 201 K CA -0.743 55.526 56.287 -0.030 0.000 0.823 201 K CB 2.894 35.382 32.500 -0.021 0.000 1.113 201 K HN 0.632 nan 8.250 nan 0.000 0.431 202 I N 1.899 122.454 120.570 -0.025 0.000 2.532 202 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 202 I C 0.136 176.251 176.117 -0.003 0.000 1.014 202 I CA -0.430 60.859 61.300 -0.019 0.000 1.340 202 I CB 0.736 38.730 38.000 -0.011 0.000 1.422 202 I HN 0.356 nan 8.210 nan 0.000 0.528 203 K N 6.270 126.673 120.400 0.005 0.000 2.436 203 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 203 K C 0.819 177.437 176.600 0.030 0.000 0.999 203 K CA -0.158 56.140 56.287 0.018 0.000 0.980 203 K CB 0.709 33.225 32.500 0.026 0.000 0.919 203 K HN 0.541 nan 8.250 nan 0.000 0.484 204 K N 1.738 122.157 120.400 0.031 0.000 2.063 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 0.549 177.185 176.600 0.060 0.000 1.048 204 K CA 1.389 57.700 56.287 0.039 0.000 0.928 204 K CB 0.059 32.580 32.500 0.035 0.000 0.713 204 K HN 0.358 nan 8.250 nan 0.000 0.442 205 K N 0.179 120.618 120.400 0.065 0.000 2.443 205 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 205 K C -0.937 175.705 176.600 0.069 0.000 0.933 205 K CA -0.482 55.861 56.287 0.094 0.000 0.792 205 K CB 2.096 34.657 32.500 0.103 0.000 1.185 205 K HN 0.113 nan 8.250 nan 0.000 0.425 206 G N 0.292 109.140 108.800 0.079 0.000 2.597 206 G HA2 0.357 4.317 3.960 -0.000 0.000 0.317 206 G HA3 0.357 4.317 3.960 -0.000 0.000 0.317 206 G C -0.607 174.157 174.900 -0.227 0.000 1.230 206 G CA -0.610 44.486 45.100 -0.007 0.000 0.996 206 G HN 0.491 nan 8.290 nan 0.000 0.490 207 S N -0.152 115.313 115.700 -0.392 0.000 2.661 207 S HA 0.441 4.911 4.470 -0.000 0.000 0.245 207 S C -0.258 173.905 174.600 -0.728 0.000 1.117 207 S CA -0.110 57.544 58.200 -0.909 0.000 1.091 207 S CB -0.384 62.527 63.200 -0.482 0.000 0.887 207 S HN 0.400 nan 8.310 nan 0.000 0.491 208 I N 1.994 122.330 120.570 -0.390 0.000 2.722 208 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 208 I C -1.404 174.868 176.117 0.259 0.000 1.267 208 I CA -1.081 60.201 61.300 -0.029 0.000 1.036 208 I CB 2.220 40.205 38.000 -0.024 0.000 1.281 208 I HN 0.327 nan 8.210 nan 0.000 0.423 209 Y N 3.353 123.809 120.300 0.261 0.000 2.509 209 Y HA 0.821 5.370 4.550 -0.000 0.000 0.341 209 Y C -0.564 175.464 175.900 0.213 0.000 1.038 209 Y CA -1.332 56.934 58.100 0.277 0.000 1.089 209 Y CB 1.832 40.462 38.460 0.284 0.000 1.241 209 Y HN 0.386 nan 8.280 nan 0.000 0.468 210 S N 4.435 120.283 115.700 0.246 0.000 2.707 210 S HA 0.764 5.234 4.470 -0.000 0.000 0.303 210 S C -1.471 173.194 174.600 0.109 0.000 1.132 210 S CA -0.546 57.790 58.200 0.226 0.000 1.046 210 S CB 0.235 63.740 63.200 0.508 0.000 1.004 210 S HN 0.855 nan 8.310 nan 0.000 0.483 211 I N 3.921 124.424 120.570 -0.111 0.000 2.828 211 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 211 I C -1.512 174.169 176.117 -0.726 0.000 1.459 211 I CA -0.618 60.422 61.300 -0.433 0.000 1.015 211 I CB 1.777 39.671 38.000 -0.177 0.000 1.345 211 I HN 0.599 nan 8.210 nan 0.000 0.449 212 N N 5.648 123.758 118.700 -0.984 0.000 2.508 212 N HA 0.121 4.861 4.740 -0.000 0.000 0.253 212 N C 0.446 175.878 175.510 -0.129 0.000 1.145 212 N CA 0.222 52.883 53.050 -0.649 0.000 0.973 212 N CB 0.380 38.633 38.487 -0.390 0.000 1.305 212 N HN 0.578 nan 8.380 nan 0.000 0.506 213 E N 1.322 121.484 120.200 -0.062 0.000 2.510 213 E HA -0.088 4.261 4.350 -0.000 0.000 0.202 213 E C 1.363 177.871 176.600 -0.155 0.000 1.072 213 E CA 0.397 56.835 56.400 0.063 0.000 0.883 213 E CB 0.110 29.870 29.700 0.100 0.000 0.818 213 E HN 0.687 nan 8.360 nan 0.000 0.548 214 G N 0.382 108.996 108.800 -0.310 0.000 2.509 214 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 214 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 214 G C 0.804 175.414 174.900 -0.483 0.000 1.124 214 G CA 0.271 45.133 45.100 -0.397 0.000 0.776 214 G HN 0.250 nan 8.290 nan 0.000 0.547 215 Y N 0.623 120.680 120.300 -0.405 0.000 2.461 215 Y HA 0.451 5.001 4.550 -0.000 0.000 0.277 215 Y C 2.512 177.619 175.900 -1.321 0.000 1.182 215 Y CA -0.747 56.956 58.100 -0.661 0.000 1.276 215 Y CB -0.269 37.881 38.460 -0.518 0.000 1.087 215 Y HN 0.210 nan 8.280 nan 0.000 0.519 216 A N 0.669 122.900 122.820 -0.982 0.000 1.997 216 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 216 A C 2.353 179.670 177.584 -0.444 0.000 1.172 216 A CA 2.133 53.714 52.037 -0.760 0.000 0.645 216 A CB -0.501 18.379 19.000 -0.201 0.000 0.813 216 A HN 0.463 nan 8.150 nan 0.000 0.454 217 K N -0.315 119.897 120.400 -0.313 0.000 2.147 217 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 217 K C 1.080 177.601 176.600 -0.133 0.000 1.049 217 K CA 1.706 57.897 56.287 -0.160 0.000 0.936 217 K CB -0.096 32.341 32.500 -0.105 0.000 0.722 217 K HN 0.599 nan 8.250 nan 0.000 0.446 218 E N -0.264 119.819 120.200 -0.195 0.000 2.451 218 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 218 E C -0.795 175.826 176.600 0.035 0.000 1.027 218 E CA -0.476 55.877 56.400 -0.077 0.000 0.914 218 E CB 0.301 29.968 29.700 -0.055 0.000 1.054 218 E HN 0.048 nan 8.360 nan 0.000 0.461 219 F N 2.243 122.193 119.950 -0.002 0.000 2.399 219 F HA 0.120 4.647 4.527 -0.000 0.000 0.342 219 F C 0.922 176.699 175.800 -0.039 0.000 1.106 219 F CA -2.272 55.714 58.000 -0.023 0.000 1.196 219 F CB 0.330 39.313 39.000 -0.029 0.000 1.163 219 F HN -0.018 nan 8.300 nan 0.000 0.547 220 D N 3.289 123.783 120.400 0.156 0.000 2.339 220 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 220 D C -1.910 174.347 176.300 -0.071 0.000 1.115 220 D CA -1.443 52.572 54.000 0.024 0.000 0.917 220 D CB 0.424 41.223 40.800 -0.000 0.000 1.192 220 D HN 0.210 nan 8.370 nan 0.000 0.428 221 P HA -0.300 nan 4.420 nan 0.000 0.217 221 P C 1.066 178.094 177.300 -0.454 0.000 1.148 221 P CA 1.725 64.721 63.100 -0.174 0.000 0.834 221 P CB -0.000 31.677 31.700 -0.037 0.000 0.783 222 A N 0.244 122.671 122.820 -0.655 0.000 1.873 222 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 222 A C 2.335 179.583 177.584 -0.560 0.000 1.186 222 A CA 1.362 52.861 52.037 -0.898 0.000 0.616 222 A CB -1.220 16.868 19.000 -1.519 0.000 0.823 222 A HN 0.029 nan 8.150 nan 0.000 0.442 223 I N 0.366 120.673 120.570 -0.438 0.000 2.202 223 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 223 I C 2.494 178.503 176.117 -0.179 0.000 1.091 223 I CA 2.075 63.209 61.300 -0.278 0.000 1.368 223 I CB -1.980 35.790 38.000 -0.383 0.000 1.058 223 I HN 0.269 nan 8.210 nan 0.000 0.410 224 T N 0.221 114.706 114.554 -0.115 0.000 2.803 224 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 224 T C 1.821 176.480 174.700 -0.070 0.000 1.052 224 T CA 1.402 63.489 62.100 -0.022 0.000 1.136 224 T CB -0.175 68.712 68.868 0.031 0.000 0.864 224 T HN 0.406 nan 8.240 nan 0.000 0.467 225 E N -0.356 119.770 120.200 -0.124 0.000 2.051 225 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 225 E C 1.998 178.539 176.600 -0.098 0.000 0.979 225 E CA 0.550 56.889 56.400 -0.102 0.000 0.803 225 E CB -0.151 29.477 29.700 -0.119 0.000 0.761 225 E HN 0.549 nan 8.360 nan 0.000 0.451 226 Y N 1.636 121.808 120.300 -0.214 0.000 2.081 226 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 226 Y C 2.042 177.781 175.900 -0.269 0.000 1.163 226 Y CA 1.881 59.851 58.100 -0.217 0.000 1.135 226 Y CB -0.349 37.985 38.460 -0.209 0.000 0.970 226 Y HN 0.034 nan 8.280 nan 0.000 0.498 227 I N -0.117 120.274 120.570 -0.298 0.000 2.264 227 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 227 I C 2.398 178.297 176.117 -0.364 0.000 1.111 227 I CA 1.836 62.873 61.300 -0.439 0.000 1.382 227 I CB -0.461 37.406 38.000 -0.223 0.000 1.060 227 I HN 0.281 nan 8.210 nan 0.000 0.418 228 Q N 1.094 120.780 119.800 -0.189 0.000 2.119 228 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 228 Q C 2.226 178.184 176.000 -0.071 0.000 0.972 228 Q CA 1.501 57.276 55.803 -0.047 0.000 0.847 228 Q CB -0.223 28.498 28.738 -0.028 0.000 0.903 228 Q HN 0.287 nan 8.270 nan 0.000 0.433 229 R N -0.624 119.739 120.500 -0.229 0.000 2.235 229 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 229 R C 1.272 177.327 176.300 -0.409 0.000 1.059 229 R CA 0.787 56.729 56.100 -0.264 0.000 0.997 229 R CB 0.208 30.329 30.300 -0.298 0.000 0.884 229 R HN 0.025 nan 8.270 nan 0.000 0.462 230 K N 0.469 120.513 120.400 -0.592 0.000 2.137 230 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 230 K C 1.709 178.104 176.600 -0.341 0.000 1.052 230 K CA 1.089 56.959 56.287 -0.695 0.000 0.961 230 K CB 0.133 32.024 32.500 -1.015 0.000 0.741 230 K HN 0.215 nan 8.250 nan 0.000 0.452 231 K N -0.219 120.020 120.400 -0.269 0.000 2.044 231 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 231 K C 0.300 176.668 176.600 -0.385 0.000 1.045 231 K CA 0.716 56.837 56.287 -0.278 0.000 0.951 231 K CB 0.075 32.394 32.500 -0.301 0.000 0.738 231 K HN -0.064 nan 8.250 nan 0.000 0.443 232 F N 2.442 122.332 119.950 -0.100 0.000 2.293 232 F HA 0.286 4.812 4.527 -0.000 0.000 0.370 232 F C -2.403 173.338 175.800 -0.098 0.000 1.090 232 F CA -2.871 55.084 58.000 -0.074 0.000 1.133 232 F CB 0.897 39.859 39.000 -0.063 0.000 1.360 232 F HN -0.165 nan 8.300 nan 0.000 0.489 233 P HA 0.235 nan 4.420 nan 0.000 0.282 233 P C -2.142 175.171 177.300 0.021 0.000 1.274 233 P CA -1.474 61.619 63.100 -0.012 0.000 0.770 233 P CB 1.010 32.697 31.700 -0.022 0.000 0.867 234 P HA -0.170 nan 4.420 nan 0.000 0.218 234 P C 0.585 177.890 177.300 0.009 0.000 1.148 234 P CA 1.388 64.492 63.100 0.007 0.000 0.822 234 P CB -0.144 31.551 31.700 -0.008 0.000 0.784 235 D N -1.956 118.448 120.400 0.007 0.000 2.352 235 D HA -0.074 4.565 4.640 -0.000 0.000 0.232 235 D C 0.016 176.326 176.300 0.016 0.000 1.055 235 D CA -0.104 53.903 54.000 0.012 0.000 0.891 235 D CB -1.528 39.279 40.800 0.012 0.000 0.897 235 D HN 0.132 nan 8.370 nan 0.000 0.529 236 N N -0.253 118.459 118.700 0.019 0.000 2.735 236 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 236 N C -0.357 175.166 175.510 0.022 0.000 1.083 236 N CA 0.652 53.717 53.050 0.024 0.000 0.703 236 N CB -1.034 37.467 38.487 0.022 0.000 1.005 236 N HN 0.531 nan 8.380 nan 0.000 0.550 237 S N -0.432 115.282 115.700 0.023 0.000 2.646 237 S HA 0.691 5.161 4.470 -0.000 0.000 0.273 237 S C 0.578 175.197 174.600 0.032 0.000 1.168 237 S CA -0.275 57.943 58.200 0.030 0.000 1.013 237 S CB 1.532 64.756 63.200 0.040 0.000 1.098 237 S HN 0.380 nan 8.310 nan 0.000 0.544 238 A N 1.590 124.437 122.820 0.045 0.000 2.409 238 A HA 0.609 4.929 4.320 -0.000 0.000 0.262 238 A C -2.291 175.345 177.584 0.087 0.000 1.113 238 A CA -1.344 50.721 52.037 0.046 0.000 0.790 238 A CB -1.015 18.008 19.000 0.039 0.000 1.046 238 A HN 0.671 nan 8.150 nan 0.000 0.496 239 P HA 0.222 nan 4.420 nan 0.000 0.273 239 P C -0.692 176.758 177.300 0.249 0.000 1.250 239 P CA -0.096 63.055 63.100 0.086 0.000 0.793 239 P CB 0.227 31.913 31.700 -0.023 0.000 1.011 240 Y N -0.352 119.964 120.300 0.027 0.000 2.301 240 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 240 Y C 1.441 177.402 175.900 0.102 0.000 1.242 240 Y CA -0.470 57.691 58.100 0.102 0.000 1.323 240 Y CB 0.018 38.619 38.460 0.236 0.000 1.266 240 Y HN 0.355 nan 8.280 nan 0.000 0.527 241 G N 0.454 109.315 108.800 0.103 0.000 2.476 241 G HA2 0.563 4.523 3.960 -0.000 0.000 0.286 241 G HA3 0.563 4.523 3.960 -0.000 0.000 0.286 241 G C -1.117 173.729 174.900 -0.090 0.000 1.177 241 G CA -0.255 44.846 45.100 0.003 0.000 0.870 241 G HN 0.789 nan 8.290 nan 0.000 0.528 242 A N -0.415 122.292 122.820 -0.188 0.000 2.354 242 A HA 0.998 5.318 4.320 -0.000 0.000 0.321 242 A C -0.111 177.356 177.584 -0.195 0.000 1.125 242 A CA -0.194 51.582 52.037 -0.434 0.000 0.799 242 A CB 1.833 20.536 19.000 -0.494 0.000 1.293 242 A HN 2.311 nan 8.150 nan 0.000 0.452 243 A N 0.185 122.919 122.820 -0.142 0.000 2.547 243 A HA 0.545 4.864 4.320 -0.000 0.000 0.300 243 A C -1.916 175.764 177.584 0.160 0.000 1.061 243 A CA -0.250 51.795 52.037 0.014 0.000 0.808 243 A CB 0.386 19.396 19.000 0.016 0.000 1.304 243 A HN 1.838 nan 8.150 nan 0.000 0.393 244 Y N 3.097 123.413 120.300 0.027 0.000 2.307 244 Y HA 0.444 4.994 4.550 -0.000 0.000 0.323 244 Y C 0.289 176.246 175.900 0.094 0.000 1.100 244 Y CA -0.441 57.718 58.100 0.098 0.000 1.140 244 Y CB 1.642 40.159 38.460 0.095 0.000 1.159 244 Y HN 0.470 nan 8.280 nan 0.000 0.436 245 V N 3.896 123.725 119.914 -0.142 0.000 2.379 245 V HA 0.059 4.179 4.120 -0.000 0.000 0.245 245 V C 1.667 177.624 176.094 -0.229 0.000 1.044 245 V CA 2.052 64.270 62.300 -0.136 0.000 1.036 245 V CB -0.726 31.036 31.823 -0.101 0.000 0.664 245 V HN 1.268 nan 8.190 nan 0.000 0.453 246 G N -0.205 108.275 108.800 -0.534 0.000 2.163 246 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 246 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 246 G C 0.307 175.121 174.900 -0.142 0.000 0.991 246 G CA 0.226 45.129 45.100 -0.329 0.000 0.653 246 G HN 0.654 nan 8.290 nan 0.000 0.518 247 S N -0.045 115.552 115.700 -0.171 0.000 2.707 247 S HA 0.608 5.078 4.470 -0.000 0.000 0.303 247 S C 1.315 175.816 174.600 -0.164 0.000 1.132 247 S CA 0.395 58.531 58.200 -0.107 0.000 1.046 247 S CB 0.966 64.116 63.200 -0.084 0.000 1.004 247 S HN 0.421 nan 8.310 nan 0.000 0.483 248 M N 4.803 124.320 119.600 -0.140 0.000 2.088 248 M HA -0.131 4.349 4.480 -0.000 0.000 0.256 248 M C 1.333 177.397 176.300 -0.394 0.000 1.071 248 M CA 2.344 57.487 55.300 -0.261 0.000 1.097 248 M CB -0.407 32.092 32.600 -0.168 0.000 1.315 248 M HN 0.666 nan 8.290 nan 0.000 0.406 249 V N 0.736 120.446 119.914 -0.341 0.000 2.332 249 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 249 V C 2.662 178.524 176.094 -0.387 0.000 1.055 249 V CA 2.037 64.051 62.300 -0.477 0.000 1.038 249 V CB -1.687 29.880 31.823 -0.427 0.000 0.651 249 V HN 0.679 nan 8.190 nan 0.000 0.450 250 A N -0.268 122.404 122.820 -0.246 0.000 1.902 250 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 250 A C 2.041 179.548 177.584 -0.128 0.000 1.181 250 A CA 1.965 53.918 52.037 -0.140 0.000 0.623 250 A CB -0.547 18.395 19.000 -0.097 0.000 0.818 250 A HN 0.552 nan 8.150 nan 0.000 0.443 251 D N -0.301 119.962 120.400 -0.228 0.000 2.097 251 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 251 D C 2.131 178.262 176.300 -0.281 0.000 0.984 251 D CA 1.429 55.298 54.000 -0.218 0.000 0.826 251 D CB -0.409 40.218 40.800 -0.288 0.000 0.973 251 D HN 0.201 nan 8.370 nan 0.000 0.460 252 V N 0.735 120.362 119.914 -0.479 0.000 2.343 252 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 252 V C 2.333 178.332 176.094 -0.158 0.000 1.051 252 V CA 1.739 63.819 62.300 -0.366 0.000 1.036 252 V CB -0.567 30.987 31.823 -0.449 0.000 0.654 252 V HN 0.233 nan 8.190 nan 0.000 0.451 253 H N 0.328 119.256 119.070 -0.238 0.000 2.357 253 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 253 H C 2.460 177.756 175.328 -0.054 0.000 1.082 253 H CA 2.040 58.045 56.048 -0.071 0.000 1.342 253 H CB -0.077 29.669 29.762 -0.027 0.000 1.389 253 H HN 0.215 nan 8.280 nan 0.000 0.511 254 R N -0.452 120.048 120.500 -0.001 0.000 2.120 254 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 254 R C 1.541 177.845 176.300 0.007 0.000 1.123 254 R CA 1.778 57.889 56.100 0.019 0.000 0.975 254 R CB -0.116 30.257 30.300 0.122 0.000 0.866 254 R HN 0.379 nan 8.270 nan 0.000 0.446 255 T N 1.516 116.071 114.554 0.001 0.000 2.812 255 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 255 T C 1.683 176.368 174.700 -0.025 0.000 1.042 255 T CA 1.028 63.150 62.100 0.037 0.000 1.140 255 T CB -0.192 68.720 68.868 0.072 0.000 0.870 255 T HN 0.171 nan 8.240 nan 0.000 0.445 256 L N 1.325 122.492 121.223 -0.095 0.000 2.046 256 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 256 L C 2.351 179.099 176.870 -0.203 0.000 1.077 256 L CA 1.510 56.275 54.840 -0.126 0.000 0.747 256 L CB -0.567 41.411 42.059 -0.134 0.000 0.896 256 L HN 0.057 nan 8.230 nan 0.000 0.432 257 V N -1.262 118.440 119.914 -0.352 0.000 2.255 257 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 257 V C 2.051 177.912 176.094 -0.388 0.000 1.038 257 V CA 1.817 63.836 62.300 -0.469 0.000 1.008 257 V CB -0.704 30.675 31.823 -0.741 0.000 0.645 257 V HN 0.423 nan 8.190 nan 0.000 0.449 258 Y N 0.404 120.664 120.300 -0.067 0.000 2.510 258 Y HA 0.514 5.064 4.550 -0.000 0.000 0.273 258 Y C 1.366 177.244 175.900 -0.036 0.000 1.119 258 Y CA 0.175 58.248 58.100 -0.045 0.000 1.286 258 Y CB -0.385 38.052 38.460 -0.039 0.000 1.061 258 Y HN 0.367 nan 8.280 nan 0.000 0.542 259 G N -0.552 108.303 108.800 0.091 0.000 2.733 259 G HA2 0.356 4.316 3.960 -0.000 0.000 0.686 259 G HA3 0.356 4.316 3.960 -0.000 0.000 0.686 259 G C 0.057 175.011 174.900 0.091 0.000 1.373 259 G CA -0.367 44.775 45.100 0.071 0.000 0.838 259 G HN 1.050 nan 8.290 nan 0.000 0.588 260 G N -0.690 108.176 108.800 0.109 0.000 2.247 260 G HA2 0.529 4.489 3.960 -0.000 0.000 0.229 260 G HA3 0.529 4.489 3.960 -0.000 0.000 0.229 260 G C -0.926 174.106 174.900 0.221 0.000 1.345 260 G CA 0.100 45.297 45.100 0.160 0.000 1.100 260 G HN 2.242 nan 8.290 nan 0.000 0.473 261 I N -0.366 120.379 120.570 0.291 0.000 2.692 261 I HA 0.738 4.908 4.170 -0.000 0.000 0.293 261 I C -1.718 174.604 176.117 0.342 0.000 1.200 261 I CA -1.171 60.302 61.300 0.288 0.000 1.036 261 I CB 1.833 40.002 38.000 0.281 0.000 1.258 261 I HN 0.726 nan 8.210 nan 0.000 0.421 262 F N 8.368 128.410 119.950 0.154 0.000 2.508 262 F HA 0.786 5.313 4.527 -0.000 0.000 0.325 262 F C -1.317 174.572 175.800 0.149 0.000 1.090 262 F CA -0.623 57.480 58.000 0.172 0.000 0.945 262 F CB 1.702 40.792 39.000 0.150 0.000 1.156 262 F HN 0.303 nan 8.300 nan 0.000 0.463 263 M N 6.563 125.745 119.600 -0.697 0.000 2.378 263 M HA 0.295 4.775 4.480 -0.000 0.000 0.289 263 M C -1.992 173.933 176.300 -0.626 0.000 1.136 263 M CA -0.672 54.331 55.300 -0.495 0.000 0.917 263 M CB 2.576 35.020 32.600 -0.261 0.000 1.669 263 M HN 0.639 nan 8.290 nan 0.000 0.461 264 Y N 3.875 123.937 120.300 -0.397 0.000 2.513 264 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 264 Y C -2.641 173.203 175.900 -0.093 0.000 1.075 264 Y CA -1.868 56.119 58.100 -0.188 0.000 1.190 264 Y CB 0.878 39.318 38.460 -0.032 0.000 1.111 264 Y HN 0.351 nan 8.280 nan 0.000 0.644 265 P HA 0.273 nan 4.420 nan 0.000 0.277 265 P C -0.586 176.746 177.300 0.055 0.000 1.276 265 P CA -0.285 62.806 63.100 -0.015 0.000 0.788 265 P CB 1.198 32.817 31.700 -0.135 0.000 1.114 266 A N 1.530 124.386 122.820 0.060 0.000 2.362 266 A HA 0.435 4.755 4.320 -0.000 0.000 0.276 266 A C 0.166 177.797 177.584 0.078 0.000 1.153 266 A CA -0.299 51.778 52.037 0.066 0.000 0.813 266 A CB -0.887 18.148 19.000 0.057 0.000 1.081 266 A HN 0.717 nan 8.150 nan 0.000 0.507 267 N N 0.916 119.641 118.700 0.041 0.000 2.229 267 N HA 0.368 5.108 4.740 -0.000 0.000 0.298 267 N C -1.363 174.144 175.510 -0.004 0.000 1.114 267 N CA -1.000 52.068 53.050 0.029 0.000 0.776 267 N CB 0.905 39.362 38.487 -0.050 0.000 1.501 267 N HN 0.371 nan 8.380 nan 0.000 0.474 268 K N 1.014 121.417 120.400 0.005 0.000 2.062 268 K HA -0.004 4.316 4.320 -0.000 0.000 0.251 268 K C 0.311 176.907 176.600 -0.007 0.000 1.113 268 K CA 0.246 56.535 56.287 0.004 0.000 1.096 268 K CB -0.026 32.480 32.500 0.010 0.000 1.099 268 K HN 0.845 nan 8.250 nan 0.000 0.350 269 K N -0.416 119.980 120.400 -0.008 0.000 1.730 269 K HA -0.029 4.291 4.320 -0.000 0.000 0.106 269 K C -0.732 175.868 176.600 0.000 0.000 2.380 269 K CA 0.006 56.291 56.287 -0.004 0.000 1.129 269 K CB 0.182 32.674 32.500 -0.014 0.000 2.650 269 K HN 0.173 nan 8.250 nan 0.000 0.393 270 S N 2.979 118.676 115.700 -0.006 0.000 2.252 270 S HA 0.317 4.787 4.470 -0.000 0.000 0.187 270 S C -2.473 172.138 174.600 0.018 0.000 1.587 270 S CA -1.083 57.124 58.200 0.012 0.000 1.215 270 S CB 1.763 64.977 63.200 0.024 0.000 1.085 270 S HN 0.144 nan 8.310 nan 0.000 0.466 271 P HA -0.073 nan 4.420 nan 0.000 0.221 271 P C 0.405 177.720 177.300 0.025 0.000 1.145 271 P CA 1.065 64.178 63.100 0.022 0.000 0.795 271 P CB 0.099 31.810 31.700 0.018 0.000 0.775 272 K N -0.850 119.563 120.400 0.023 0.000 2.593 272 K HA 0.405 4.725 4.320 -0.000 0.000 0.208 272 K C 0.697 177.313 176.600 0.028 0.000 1.051 272 K CA -0.019 56.279 56.287 0.019 0.000 1.111 272 K CB 0.371 32.875 32.500 0.008 0.000 0.849 272 K HN 0.068 nan 8.250 nan 0.000 0.479 273 G N 2.045 110.878 108.800 0.054 0.000 2.855 273 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.352 273 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.352 273 G C 0.110 175.046 174.900 0.060 0.000 1.415 273 G CA -0.001 45.162 45.100 0.104 0.000 0.871 273 G HN 0.288 nan 8.290 nan 0.000 0.543 274 K N -0.964 119.458 120.400 0.036 0.000 2.287 274 K HA 0.263 4.583 4.320 -0.000 0.000 0.199 274 K C 1.285 177.774 176.600 -0.185 0.000 1.061 274 K CA -0.098 56.140 56.287 -0.081 0.000 0.976 274 K CB -0.083 32.368 32.500 -0.083 0.000 0.898 274 K HN 0.479 nan 8.250 nan 0.000 0.492 275 L N 4.004 125.039 121.223 -0.314 0.000 2.462 275 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 275 L C 0.075 176.866 176.870 -0.131 0.000 1.166 275 L CA -0.070 54.639 54.840 -0.218 0.000 0.880 275 L CB 0.374 42.310 42.059 -0.205 0.000 1.142 275 L HN 0.147 nan 8.230 nan 0.000 0.473 276 R N 2.514 122.933 120.500 -0.135 0.000 2.491 276 R HA 0.043 4.382 4.340 -0.000 0.000 0.283 276 R C 0.909 177.031 176.300 -0.297 0.000 1.072 276 R CA -0.625 55.335 56.100 -0.233 0.000 1.048 276 R CB 0.884 30.978 30.300 -0.344 0.000 0.983 276 R HN 0.503 nan 8.270 nan 0.000 0.450 277 L N 4.229 125.298 121.223 -0.257 0.000 1.955 277 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 277 L C 1.962 178.709 176.870 -0.205 0.000 1.072 277 L CA 1.843 56.572 54.840 -0.184 0.000 0.755 277 L CB -0.483 41.505 42.059 -0.120 0.000 0.888 277 L HN 0.687 nan 8.230 nan 0.000 0.432 278 L N -1.230 119.812 121.223 -0.301 0.000 2.042 278 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 278 L C 1.900 178.736 176.870 -0.057 0.000 1.076 278 L CA 1.788 56.536 54.840 -0.153 0.000 0.749 278 L CB -0.551 41.448 42.059 -0.101 0.000 0.893 278 L HN 0.564 nan 8.230 nan 0.000 0.432 279 Y N -3.273 117.022 120.300 -0.007 0.000 2.584 279 Y HA 0.359 4.908 4.550 -0.000 0.000 0.254 279 Y C 1.307 177.196 175.900 -0.018 0.000 1.177 279 Y CA -0.532 57.561 58.100 -0.013 0.000 1.216 279 Y CB -0.241 38.198 38.460 -0.035 0.000 1.172 279 Y HN 0.094 nan 8.280 nan 0.000 0.529 280 E N -0.903 119.312 120.200 0.025 0.000 3.590 280 E HA 0.060 4.410 4.350 -0.000 0.000 0.223 280 E C 1.345 177.935 176.600 -0.018 0.000 1.195 280 E CA 0.574 56.982 56.400 0.013 0.000 1.670 280 E CB -0.358 29.344 29.700 0.004 0.000 1.578 280 E HN 0.287 nan 8.360 nan 0.000 0.763 281 C N 1.728 121.008 119.300 -0.034 0.000 2.455 281 C HA -0.087 4.372 4.460 -0.000 0.000 0.281 281 C C 2.449 177.449 174.990 0.015 0.000 1.237 281 C CA 1.380 60.395 59.018 -0.005 0.000 1.726 281 C CB -1.293 26.436 27.740 -0.019 0.000 2.068 281 C HN 0.466 nan 8.230 nan 0.000 0.466 282 N N 0.967 119.675 118.700 0.012 0.000 2.011 282 N HA -0.167 4.573 4.740 -0.000 0.000 0.199 282 N C -1.013 174.530 175.510 0.054 0.000 1.047 282 N CA 1.851 54.930 53.050 0.049 0.000 0.863 282 N CB -1.043 37.484 38.487 0.067 0.000 1.056 282 N HN 0.416 nan 8.380 nan 0.000 0.427 283 P HA -0.181 nan 4.420 nan 0.000 0.216 283 P C 1.150 178.478 177.300 0.047 0.000 1.154 283 P CA 1.408 64.493 63.100 -0.025 0.000 0.865 283 P CB 0.073 31.724 31.700 -0.082 0.000 0.789 284 M N -1.716 117.904 119.600 0.034 0.000 2.254 284 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 284 M C 2.070 178.410 176.300 0.068 0.000 1.066 284 M CA 1.474 56.799 55.300 0.041 0.000 1.123 284 M CB -1.854 30.732 32.600 -0.024 0.000 1.388 284 M HN -0.108 nan 8.290 nan 0.000 0.425 285 A N -0.740 122.126 122.820 0.077 0.000 1.872 285 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 285 A C 2.167 179.801 177.584 0.083 0.000 1.187 285 A CA 1.132 53.212 52.037 0.073 0.000 0.614 285 A CB -1.109 17.934 19.000 0.072 0.000 0.826 285 A HN 0.448 nan 8.150 nan 0.000 0.442 286 Y N 0.700 121.001 120.300 0.001 0.000 2.128 286 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 286 Y C 2.409 178.307 175.900 -0.003 0.000 1.154 286 Y CA 2.102 60.201 58.100 -0.002 0.000 1.149 286 Y CB -0.320 38.129 38.460 -0.018 0.000 0.976 286 Y HN 0.080 nan 8.280 nan 0.000 0.505 287 V N 0.051 120.063 119.914 0.164 0.000 2.233 287 V HA -0.408 3.712 4.120 -0.000 0.000 0.247 287 V C 2.480 178.575 176.094 0.002 0.000 1.050 287 V CA 2.150 64.501 62.300 0.085 0.000 1.010 287 V CB -0.753 31.148 31.823 0.131 0.000 0.637 287 V HN 0.440 nan 8.190 nan 0.000 0.444 288 M N -0.351 119.262 119.600 0.023 0.000 2.088 288 M HA -0.243 4.237 4.480 -0.000 0.000 0.256 288 M C 2.233 178.510 176.300 -0.039 0.000 1.071 288 M CA 1.939 57.241 55.300 0.004 0.000 1.097 288 M CB -1.242 31.372 32.600 0.023 0.000 1.315 288 M HN 0.486 nan 8.290 nan 0.000 0.406 289 E N -0.689 119.464 120.200 -0.078 0.000 2.077 289 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 289 E C 1.953 178.463 176.600 -0.150 0.000 0.989 289 E CA 0.825 57.157 56.400 -0.114 0.000 0.800 289 E CB -0.075 29.541 29.700 -0.140 0.000 0.746 289 E HN 0.365 nan 8.360 nan 0.000 0.452 290 K N 0.377 120.642 120.400 -0.224 0.000 2.211 290 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 290 K C 1.800 178.346 176.600 -0.090 0.000 1.050 290 K CA 0.813 56.989 56.287 -0.186 0.000 0.945 290 K CB -0.094 32.275 32.500 -0.219 0.000 0.732 290 K HN 0.061 nan 8.250 nan 0.000 0.451 291 A N 0.113 122.891 122.820 -0.069 0.000 2.208 291 A HA 0.232 4.552 4.320 -0.000 0.000 0.209 291 A C 1.341 178.905 177.584 -0.034 0.000 1.161 291 A CA 1.084 53.096 52.037 -0.042 0.000 0.782 291 A CB -0.169 18.813 19.000 -0.029 0.000 0.816 291 A HN 0.361 nan 8.150 nan 0.000 0.477 292 G N -2.407 106.369 108.800 -0.040 0.000 2.144 292 G HA2 0.034 3.994 3.960 -0.000 0.000 0.218 292 G HA3 0.034 3.994 3.960 -0.000 0.000 0.218 292 G C 0.610 175.500 174.900 -0.015 0.000 0.988 292 G CA 0.232 45.316 45.100 -0.027 0.000 0.659 292 G HN 1.315 nan 8.290 nan 0.000 0.522 293 G N -1.071 107.720 108.800 -0.015 0.000 2.753 293 G HA2 0.788 4.748 3.960 -0.000 0.000 0.285 293 G HA3 0.788 4.748 3.960 -0.000 0.000 0.285 293 G C -0.338 174.560 174.900 -0.003 0.000 1.344 293 G CA -1.068 44.033 45.100 0.001 0.000 1.050 293 G HN 0.625 nan 8.290 nan 0.000 0.532 294 L N -0.433 120.795 121.223 0.008 0.000 2.342 294 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 294 L C -0.076 176.799 176.870 0.009 0.000 1.008 294 L CA -1.003 53.837 54.840 0.000 0.000 0.818 294 L CB 2.446 44.502 42.059 -0.005 0.000 1.296 294 L HN 0.616 nan 8.230 nan 0.000 0.427 295 A N 1.261 124.082 122.820 0.002 0.000 2.569 295 A HA 0.623 4.943 4.320 -0.000 0.000 0.282 295 A C -0.626 176.953 177.584 -0.009 0.000 1.165 295 A CA -0.343 51.702 52.037 0.013 0.000 0.747 295 A CB 1.500 20.518 19.000 0.030 0.000 1.215 295 A HN 0.567 nan 8.150 nan 0.000 0.431 296 T N 0.038 114.571 114.554 -0.034 0.000 2.940 296 T HA 0.594 4.943 4.350 -0.000 0.000 0.288 296 T C 1.336 175.981 174.700 -0.091 0.000 1.045 296 T CA 0.500 62.557 62.100 -0.072 0.000 1.018 296 T CB 1.410 70.210 68.868 -0.112 0.000 1.151 296 T HN 1.003 nan 8.240 nan 0.000 0.529 297 T N -1.166 113.317 114.554 -0.118 0.000 3.060 297 T HA 0.436 4.786 4.350 -0.000 0.000 0.249 297 T C 1.477 176.028 174.700 -0.250 0.000 1.079 297 T CA 0.912 62.937 62.100 -0.126 0.000 1.013 297 T CB 0.105 68.921 68.868 -0.087 0.000 0.975 297 T HN 1.261 nan 8.240 nan 0.000 0.518 298 G N 1.434 110.010 108.800 -0.375 0.000 2.391 298 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.204 298 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.204 298 G C 1.035 175.596 174.900 -0.564 0.000 1.012 298 G CA 0.191 44.811 45.100 -0.798 0.000 0.651 298 G HN 0.381 nan 8.290 nan 0.000 0.494 299 K N 0.862 121.089 120.400 -0.288 0.000 2.286 299 K HA 0.266 4.586 4.320 -0.000 0.000 0.203 299 K C 1.044 177.583 176.600 -0.102 0.000 1.078 299 K CA 1.376 57.572 56.287 -0.151 0.000 0.957 299 K CB 0.404 32.852 32.500 -0.087 0.000 1.018 299 K HN 0.771 nan 8.250 nan 0.000 0.484 300 E N 0.007 120.151 120.200 -0.094 0.000 2.416 300 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 300 E C -1.127 175.438 176.600 -0.058 0.000 0.935 300 E CA -0.996 55.367 56.400 -0.061 0.000 0.784 300 E CB 1.818 31.494 29.700 -0.040 0.000 1.301 300 E HN -0.066 nan 8.360 nan 0.000 0.454 301 A N 1.205 124.003 122.820 -0.037 0.000 2.462 301 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 301 A C 1.076 178.653 177.584 -0.012 0.000 1.076 301 A CA -0.357 51.666 52.037 -0.024 0.000 0.773 301 A CB 0.553 19.546 19.000 -0.011 0.000 1.010 301 A HN 0.478 nan 8.150 nan 0.000 0.493 302 V N 2.890 122.802 119.914 -0.003 0.000 2.358 302 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 302 V C 2.320 178.432 176.094 0.030 0.000 1.047 302 V CA 1.986 64.291 62.300 0.009 0.000 1.035 302 V CB -0.887 30.947 31.823 0.018 0.000 0.658 302 V HN 0.825 nan 8.190 nan 0.000 0.452 303 L N -0.045 121.207 121.223 0.048 0.000 2.349 303 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 303 L C 1.683 178.592 176.870 0.066 0.000 1.130 303 L CA 1.131 56.020 54.840 0.082 0.000 0.791 303 L CB -0.495 41.627 42.059 0.105 0.000 0.918 303 L HN 0.404 nan 8.230 nan 0.000 0.444 304 D N -0.341 120.080 120.400 0.036 0.000 2.369 304 D HA 0.204 4.844 4.640 -0.000 0.000 0.211 304 D C 0.840 177.146 176.300 0.010 0.000 1.077 304 D CA 0.134 54.148 54.000 0.023 0.000 0.842 304 D CB 0.584 41.392 40.800 0.013 0.000 0.947 304 D HN 0.239 nan 8.370 nan 0.000 0.509 305 I N 1.753 122.327 120.570 0.007 0.000 2.533 305 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 305 I C 0.269 176.379 176.117 -0.011 0.000 1.109 305 I CA -0.125 61.171 61.300 -0.006 0.000 1.412 305 I CB 1.171 39.165 38.000 -0.010 0.000 1.396 305 I HN -0.363 nan 8.210 nan 0.000 0.543 306 V N 9.233 129.135 119.914 -0.019 0.000 2.368 306 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 306 V C -1.591 174.481 176.094 -0.036 0.000 1.045 306 V CA -1.393 60.888 62.300 -0.032 0.000 0.899 306 V CB 0.589 32.394 31.823 -0.030 0.000 1.006 306 V HN 0.645 nan 8.190 nan 0.000 0.470 307 P HA 0.196 nan 4.420 nan 0.000 0.272 307 P C 0.413 177.686 177.300 -0.044 0.000 1.240 307 P CA -0.039 63.033 63.100 -0.047 0.000 0.791 307 P CB 1.009 32.673 31.700 -0.060 0.000 0.978 308 T N -4.166 110.367 114.554 -0.035 0.000 3.016 308 T HA 0.229 4.578 4.350 -0.000 0.000 0.271 308 T C -0.116 174.572 174.700 -0.019 0.000 0.968 308 T CA -0.056 62.028 62.100 -0.026 0.000 0.891 308 T CB 0.046 68.904 68.868 -0.017 0.000 1.149 308 T HN 0.421 nan 8.240 nan 0.000 0.524 309 D N 0.487 120.873 120.400 -0.024 0.000 2.736 309 D HA 0.329 4.969 4.640 -0.000 0.000 0.223 309 D C 1.011 177.281 176.300 -0.049 0.000 1.231 309 D CA -0.872 53.122 54.000 -0.011 0.000 0.818 309 D CB 1.589 42.401 40.800 0.020 0.000 1.587 309 D HN 0.189 nan 8.370 nan 0.000 0.463 310 I N 0.102 120.622 120.570 -0.083 0.000 2.546 310 I HA 0.001 4.171 4.170 -0.000 0.000 0.255 310 I C 0.556 176.490 176.117 -0.305 0.000 1.163 310 I CA 0.864 62.048 61.300 -0.194 0.000 1.457 310 I CB -0.118 37.734 38.000 -0.246 0.000 1.092 310 I HN 0.272 nan 8.210 nan 0.000 0.434 311 H N 2.098 121.178 119.070 0.017 0.000 2.524 311 H HA 0.282 4.837 4.556 -0.000 0.000 0.299 311 H C 0.199 175.489 175.328 -0.064 0.000 1.074 311 H CA -0.245 55.805 56.048 0.003 0.000 1.115 311 H CB -0.114 29.690 29.762 0.071 0.000 1.522 311 H HN 0.556 nan 8.280 nan 0.000 0.543 312 Q N 1.676 121.457 119.800 -0.032 0.000 2.364 312 Q HA 0.096 4.436 4.340 -0.000 0.000 0.267 312 Q C -0.117 175.837 176.000 -0.076 0.000 0.999 312 Q CA -0.086 55.694 55.803 -0.039 0.000 0.886 312 Q CB 0.876 29.583 28.738 -0.051 0.000 1.243 312 Q HN 0.361 nan 8.270 nan 0.000 0.415 313 R N 1.228 121.701 120.500 -0.045 0.000 2.608 313 R HA 0.832 5.172 4.340 -0.000 0.000 0.255 313 R C -1.145 175.127 176.300 -0.047 0.000 1.086 313 R CA -0.399 55.668 56.100 -0.054 0.000 1.125 313 R CB 1.521 31.806 30.300 -0.025 0.000 1.193 313 R HN 0.702 nan 8.270 nan 0.000 0.553 314 A N 1.266 124.062 122.820 -0.041 0.000 2.573 314 A HA 0.380 4.700 4.320 -0.000 0.000 0.299 314 A C -2.755 174.828 177.584 -0.002 0.000 1.060 314 A CA -1.330 50.693 52.037 -0.024 0.000 0.736 314 A CB 1.422 20.401 19.000 -0.034 0.000 1.280 314 A HN 0.456 nan 8.150 nan 0.000 0.401 315 P HA 0.572 nan 4.420 nan 0.000 0.272 315 P C -0.560 176.757 177.300 0.028 0.000 1.240 315 P CA 0.005 63.129 63.100 0.040 0.000 0.791 315 P CB 1.286 32.995 31.700 0.014 0.000 0.978 316 I N 0.607 121.213 120.570 0.060 0.000 2.775 316 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 316 I C -1.516 174.633 176.117 0.053 0.000 1.287 316 I CA -0.947 60.389 61.300 0.060 0.000 1.029 316 I CB 1.622 39.691 38.000 0.115 0.000 1.282 316 I HN 0.177 nan 8.210 nan 0.000 0.426 317 I N 7.920 128.506 120.570 0.025 0.000 2.534 317 I HA 0.518 4.688 4.170 -0.000 0.000 0.288 317 I C -1.466 174.686 176.117 0.060 0.000 1.077 317 I CA -0.634 60.673 61.300 0.011 0.000 1.051 317 I CB 1.920 39.873 38.000 -0.078 0.000 1.234 317 I HN 0.405 nan 8.210 nan 0.000 0.425 318 L N 4.016 125.321 121.223 0.137 0.000 2.479 318 L HA 1.152 5.492 4.340 -0.000 0.000 0.255 318 L C -0.216 176.740 176.870 0.144 0.000 1.026 318 L CA -0.306 54.609 54.840 0.125 0.000 0.842 318 L CB 1.631 43.776 42.059 0.143 0.000 1.444 318 L HN 0.780 nan 8.230 nan 0.000 0.409 319 G N -0.571 108.288 108.800 0.099 0.000 2.332 319 G HA2 0.273 4.233 3.960 -0.000 0.000 0.265 319 G HA3 0.273 4.233 3.960 -0.000 0.000 0.265 319 G C -1.232 173.712 174.900 0.074 0.000 1.329 319 G CA -0.392 44.771 45.100 0.104 0.000 0.949 319 G HN 0.870 nan 8.290 nan 0.000 0.476 320 S N 2.706 118.457 115.700 0.086 0.000 2.558 320 S HA 0.289 4.758 4.470 -0.000 0.000 0.291 320 S C -0.742 173.895 174.600 0.062 0.000 1.306 320 S CA 0.210 58.452 58.200 0.071 0.000 1.056 320 S CB 1.514 64.768 63.200 0.090 0.000 0.836 320 S HN 0.597 nan 8.310 nan 0.000 0.504 321 P HA -0.168 nan 4.420 nan 0.000 0.215 321 P C 0.893 178.219 177.300 0.043 0.000 1.153 321 P CA 1.278 64.398 63.100 0.033 0.000 0.853 321 P CB 0.161 31.875 31.700 0.023 0.000 0.788 322 E N -0.187 120.050 120.200 0.061 0.000 2.153 322 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 322 E C 1.762 178.422 176.600 0.099 0.000 0.988 322 E CA 0.975 57.420 56.400 0.075 0.000 0.811 322 E CB -0.311 29.440 29.700 0.085 0.000 0.746 322 E HN 0.397 nan 8.360 nan 0.000 0.466 323 D N 0.490 120.967 120.400 0.128 0.000 2.120 323 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 323 D C 2.231 178.538 176.300 0.013 0.000 0.972 323 D CA 0.791 54.895 54.000 0.172 0.000 0.837 323 D CB -0.143 40.823 40.800 0.277 0.000 0.989 323 D HN 0.027 nan 8.370 nan 0.000 0.469 324 V N 1.591 121.503 119.914 -0.004 0.000 2.332 324 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 324 V C 2.604 178.649 176.094 -0.082 0.000 1.055 324 V CA 1.898 64.154 62.300 -0.073 0.000 1.038 324 V CB -0.914 30.893 31.823 -0.026 0.000 0.651 324 V HN 0.208 nan 8.190 nan 0.000 0.450 325 T N -0.510 114.027 114.554 -0.027 0.000 2.674 325 T HA -0.258 4.092 4.350 -0.000 0.000 0.265 325 T C 1.908 176.603 174.700 -0.009 0.000 1.039 325 T CA 1.869 63.962 62.100 -0.011 0.000 1.150 325 T CB -0.286 68.591 68.868 0.013 0.000 0.864 325 T HN 0.677 nan 8.240 nan 0.000 0.427 326 E N 0.291 120.500 120.200 0.016 0.000 2.147 326 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 326 E C 2.076 178.679 176.600 0.005 0.000 1.005 326 E CA 1.052 57.489 56.400 0.062 0.000 0.810 326 E CB -0.174 29.630 29.700 0.174 0.000 0.736 326 E HN 0.305 nan 8.360 nan 0.000 0.460 327 L N 0.425 121.514 121.223 -0.223 0.000 2.131 327 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 327 L C 2.031 178.891 176.870 -0.016 0.000 1.087 327 L CA 1.280 55.913 54.840 -0.345 0.000 0.767 327 L CB -0.299 41.304 42.059 -0.760 0.000 0.917 327 L HN 0.215 nan 8.230 nan 0.000 0.441 328 L N -0.565 120.652 121.223 -0.009 0.000 2.131 328 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 328 L C 2.478 179.407 176.870 0.098 0.000 1.092 328 L CA 1.323 56.198 54.840 0.058 0.000 0.759 328 L CB -0.478 41.568 42.059 -0.022 0.000 0.903 328 L HN 0.382 nan 8.230 nan 0.000 0.435 329 E N 0.293 120.529 120.200 0.060 0.000 2.077 329 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 329 E C 2.242 178.895 176.600 0.088 0.000 0.989 329 E CA 1.230 57.669 56.400 0.066 0.000 0.800 329 E CB -0.079 29.652 29.700 0.052 0.000 0.746 329 E HN 0.508 nan 8.360 nan 0.000 0.452 330 I N 0.046 120.660 120.570 0.073 0.000 2.286 330 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 330 I C 1.969 178.096 176.117 0.017 0.000 1.115 330 I CA 1.111 62.433 61.300 0.038 0.000 1.392 330 I CB -0.293 37.665 38.000 -0.070 0.000 1.065 330 I HN 0.123 nan 8.210 nan 0.000 0.418 331 Y N 1.301 121.585 120.300 -0.026 0.000 2.181 331 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 331 Y C 2.790 178.713 175.900 0.038 0.000 1.146 331 Y CA 1.640 59.728 58.100 -0.019 0.000 1.164 331 Y CB -0.385 38.045 38.460 -0.050 0.000 0.982 331 Y HN 0.179 nan 8.280 nan 0.000 0.515 332 Q N -0.010 119.903 119.800 0.188 0.000 2.124 332 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 332 Q C 2.242 178.303 176.000 0.102 0.000 0.977 332 Q CA 1.746 57.620 55.803 0.118 0.000 0.850 332 Q CB -0.188 28.598 28.738 0.079 0.000 0.901 332 Q HN 0.399 nan 8.270 nan 0.000 0.429 333 K N 0.379 120.851 120.400 0.120 0.000 2.026 333 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 333 K C 1.544 178.178 176.600 0.056 0.000 1.048 333 K CA 1.388 57.730 56.287 0.091 0.000 0.929 333 K CB -0.047 32.535 32.500 0.137 0.000 0.713 333 K HN 0.402 nan 8.250 nan 0.000 0.439 334 H N -0.480 118.577 119.070 -0.023 0.000 2.551 334 H HA 0.161 4.716 4.556 -0.000 0.000 0.266 334 H C 0.089 175.415 175.328 -0.004 0.000 0.977 334 H CA 0.019 56.047 56.048 -0.033 0.000 1.163 334 H CB 0.358 30.070 29.762 -0.083 0.000 1.381 334 H HN 0.211 nan 8.280 nan 0.000 0.581 335 A N 1.519 124.415 122.820 0.127 0.000 2.366 335 A HA 0.588 4.908 4.320 -0.000 0.000 0.272 335 A C 0.204 177.818 177.584 0.051 0.000 1.135 335 A CA 0.095 52.188 52.037 0.094 0.000 0.804 335 A CB 0.311 19.367 19.000 0.094 0.000 1.064 335 A HN 0.376 nan 8.150 nan 0.000 0.499 336 A N 2.644 125.486 122.820 0.037 0.000 2.486 336 A HA 0.875 5.194 4.320 -0.000 0.000 0.277 336 A C 0.154 177.748 177.584 0.016 0.000 1.282 336 A CA -0.153 51.894 52.037 0.017 0.000 0.784 336 A CB 0.350 19.352 19.000 0.004 0.000 1.350 336 A HN 1.941 nan 8.150 nan 0.000 0.454 337 K N 0.000 120.405 120.400 0.008 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.292 56.287 0.008 0.000 0.838 337 K CB 0.000 32.505 32.500 0.008 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543