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 2nqu_1_A DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMDGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI RRRGEDISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DQLQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.873 176.870 0.004 0.000 1.165 7 L CA 0.000 54.858 54.840 0.030 0.000 0.813 7 L CB 0.000 42.072 42.059 0.022 0.000 0.961 8 M N 2.066 121.654 119.600 -0.019 0.000 2.193 8 M HA -0.003 4.478 4.480 0.001 0.000 0.332 8 M C 0.585 176.829 176.300 -0.092 0.000 1.044 8 M CA 0.982 56.230 55.300 -0.088 0.000 0.967 8 M CB 0.555 33.043 32.600 -0.185 0.000 1.631 8 M HN 0.369 nan 8.290 nan 0.000 0.454 9 S N 4.853 120.482 115.700 -0.117 0.000 2.632 9 S HA 0.246 4.717 4.470 0.001 0.000 0.271 9 S C 0.905 175.429 174.600 -0.126 0.000 1.260 9 S CA -1.043 57.100 58.200 -0.095 0.000 1.010 9 S CB 1.453 64.603 63.200 -0.083 0.000 0.965 9 S HN 0.947 nan 8.310 nan 0.000 0.534 10 L N 0.607 121.783 121.223 -0.077 0.000 1.989 10 L HA -0.157 4.184 4.340 0.001 0.000 0.211 10 L C 2.517 179.311 176.870 -0.126 0.000 1.071 10 L CA 2.349 57.139 54.840 -0.083 0.000 0.749 10 L CB -0.663 41.404 42.059 0.013 0.000 0.890 10 L HN 1.006 nan 8.230 nan 0.000 0.431 11 D N -1.027 119.316 120.400 -0.096 0.000 2.133 11 D HA -0.232 4.409 4.640 0.001 0.000 0.195 11 D C 1.767 177.984 176.300 -0.138 0.000 0.997 11 D CA 2.108 56.048 54.000 -0.100 0.000 0.840 11 D CB 0.234 40.989 40.800 -0.075 0.000 0.947 11 D HN 0.340 nan 8.370 nan 0.000 0.452 12 T N 0.145 114.600 114.554 -0.164 0.000 2.821 12 T HA -0.006 4.345 4.350 0.001 0.000 0.267 12 T C 1.910 176.421 174.700 -0.315 0.000 1.046 12 T CA 1.278 63.254 62.100 -0.206 0.000 1.139 12 T CB -0.201 68.544 68.868 -0.206 0.000 0.871 12 T HN 0.291 nan 8.240 nan 0.000 0.454 13 A N 1.275 123.856 122.820 -0.399 0.000 1.873 13 A HA 0.055 4.375 4.320 0.001 0.000 0.215 13 A C 2.290 179.668 177.584 -0.343 0.000 1.186 13 A CA 0.971 52.660 52.037 -0.579 0.000 0.616 13 A CB -0.909 17.795 19.000 -0.493 0.000 0.823 13 A HN 0.432 nan 8.150 nan 0.000 0.442 14 L N -0.391 120.675 121.223 -0.261 0.000 1.971 14 L HA -0.295 4.046 4.340 0.001 0.000 0.215 14 L C 2.318 179.074 176.870 -0.190 0.000 1.072 14 L CA 2.467 57.174 54.840 -0.222 0.000 0.758 14 L CB -0.647 41.304 42.059 -0.180 0.000 0.889 14 L HN 0.497 nan 8.230 nan 0.000 0.433 15 N N -0.790 117.814 118.700 -0.160 0.000 2.188 15 N HA -0.227 4.514 4.740 0.001 0.000 0.184 15 N C 1.629 177.081 175.510 -0.097 0.000 1.018 15 N CA 0.984 53.964 53.050 -0.117 0.000 0.858 15 N CB -0.034 38.397 38.487 -0.094 0.000 0.989 15 N HN 0.244 nan 8.380 nan 0.000 0.426 16 E N 1.026 121.163 120.200 -0.106 0.000 2.038 16 E HA -0.151 4.200 4.350 0.001 0.000 0.195 16 E C 1.732 178.333 176.600 0.003 0.000 1.000 16 E CA 1.504 57.895 56.400 -0.015 0.000 0.803 16 E CB -0.191 29.502 29.700 -0.013 0.000 0.750 16 E HN 0.320 nan 8.360 nan 0.000 0.448 17 M N -0.511 119.018 119.600 -0.119 0.000 2.108 17 M HA -0.149 4.332 4.480 0.001 0.000 0.261 17 M C 2.194 178.334 176.300 -0.268 0.000 1.066 17 M CA 1.432 56.522 55.300 -0.350 0.000 1.107 17 M CB -0.231 31.991 32.600 -0.629 0.000 1.356 17 M HN 0.140 nan 8.290 nan 0.000 0.406 18 L N -1.030 120.072 121.223 -0.202 0.000 2.162 18 L HA -0.075 4.266 4.340 0.001 0.000 0.205 18 L C 2.729 179.532 176.870 -0.111 0.000 1.086 18 L CA 1.078 55.814 54.840 -0.173 0.000 0.778 18 L CB -0.915 41.057 42.059 -0.145 0.000 0.928 18 L HN 0.356 nan 8.230 nan 0.000 0.446 19 S N 0.222 115.881 115.700 -0.068 0.000 2.400 19 S HA -0.173 4.298 4.470 0.001 0.000 0.232 19 S C 2.047 176.653 174.600 0.009 0.000 1.025 19 S CA 0.778 58.965 58.200 -0.020 0.000 0.993 19 S CB -0.403 62.797 63.200 -0.001 0.000 0.808 19 S HN 0.375 nan 8.310 nan 0.000 0.478 20 R N 0.509 121.012 120.500 0.005 0.000 2.276 20 R HA 0.248 4.588 4.340 0.001 0.000 0.203 20 R C -0.034 176.283 176.300 0.028 0.000 1.017 20 R CA 0.249 56.395 56.100 0.076 0.000 1.010 20 R CB -0.300 30.093 30.300 0.154 0.000 0.900 20 R HN 0.346 nan 8.270 nan 0.000 0.469 21 V N 1.047 120.889 119.914 -0.119 0.000 2.547 21 V HA 0.206 4.327 4.120 0.001 0.000 0.299 21 V C 0.126 176.234 176.094 0.024 0.000 1.040 21 V CA -0.358 61.851 62.300 -0.151 0.000 0.913 21 V CB 2.147 33.733 31.823 -0.395 0.000 0.992 21 V HN -0.008 nan 8.190 nan 0.000 0.449 22 T N 6.210 120.845 114.554 0.135 0.000 2.779 22 T HA 0.448 4.799 4.350 0.001 0.000 0.280 22 T C -2.615 172.140 174.700 0.091 0.000 0.987 22 T CA -1.042 61.127 62.100 0.115 0.000 0.966 22 T CB 1.695 70.656 68.868 0.156 0.000 0.933 22 T HN 0.436 nan 8.240 nan 0.000 0.442 23 P HA 0.157 nan 4.420 nan 0.000 0.266 23 P C -0.340 176.992 177.300 0.054 0.000 1.195 23 P CA -0.635 62.488 63.100 0.039 0.000 0.768 23 P CB 0.383 32.095 31.700 0.020 0.000 0.838 24 L N 2.501 123.755 121.223 0.053 0.000 2.476 24 L HA 0.184 4.525 4.340 0.001 0.000 0.264 24 L C 1.659 178.551 176.870 0.036 0.000 1.224 24 L CA 1.335 56.206 54.840 0.052 0.000 0.821 24 L CB -0.471 41.618 42.059 0.049 0.000 1.101 24 L HN 0.622 nan 8.230 nan 0.000 0.488 25 T N -3.069 111.504 114.554 0.033 0.000 3.147 25 T HA 0.378 4.729 4.350 0.001 0.000 0.275 25 T C 0.447 175.160 174.700 0.022 0.000 0.879 25 T CA 0.233 62.349 62.100 0.025 0.000 0.863 25 T CB -0.221 68.662 68.868 0.025 0.000 1.236 25 T HN 0.588 nan 8.240 nan 0.000 0.582 26 A N 2.465 125.299 122.820 0.024 0.000 2.540 26 A HA 0.518 4.838 4.320 0.001 0.000 0.239 26 A C 0.376 177.971 177.584 0.018 0.000 1.061 26 A CA -0.094 51.956 52.037 0.020 0.000 0.758 26 A CB -0.041 18.972 19.000 0.022 0.000 0.991 26 A HN 0.802 nan 8.150 nan 0.000 0.502 27 Q N 1.105 120.914 119.800 0.015 0.000 2.496 27 Q HA 0.781 5.122 4.340 0.001 0.000 0.286 27 Q C -0.977 175.030 176.000 0.012 0.000 1.103 27 Q CA -0.925 54.886 55.803 0.013 0.000 0.813 27 Q CB 1.682 30.428 28.738 0.012 0.000 1.444 27 Q HN 0.792 nan 8.270 nan 0.000 0.443 28 E N -0.185 120.022 120.200 0.011 0.000 2.449 28 E HA 0.565 4.916 4.350 0.001 0.000 0.278 28 E C -1.295 175.311 176.600 0.010 0.000 0.992 28 E CA -1.075 55.332 56.400 0.011 0.000 0.807 28 E CB 2.130 31.837 29.700 0.012 0.000 1.350 28 E HN 0.450 nan 8.360 nan 0.000 0.462 29 T N 1.361 115.921 114.554 0.011 0.000 2.792 29 T HA 0.567 4.918 4.350 0.001 0.000 0.280 29 T C -0.912 173.794 174.700 0.011 0.000 0.990 29 T CA -0.506 61.600 62.100 0.011 0.000 0.960 29 T CB 0.320 69.195 68.868 0.011 0.000 0.939 29 T HN 0.296 nan 8.240 nan 0.000 0.439 30 L N 5.106 126.336 121.223 0.011 0.000 2.422 30 L HA 0.505 4.846 4.340 0.001 0.000 0.264 30 L C -2.460 174.418 176.870 0.013 0.000 0.984 30 L CA -2.689 52.158 54.840 0.012 0.000 0.819 30 L CB 2.575 44.641 42.059 0.013 0.000 1.330 30 L HN 0.370 nan 8.230 nan 0.000 0.410 31 P HA 0.077 nan 4.420 nan 0.000 0.267 31 P C 0.811 178.122 177.300 0.019 0.000 1.200 31 P CA -0.138 62.972 63.100 0.017 0.000 0.772 31 P CB 0.670 32.380 31.700 0.017 0.000 0.855 32 L N 2.375 123.610 121.223 0.020 0.000 2.042 32 L HA -0.159 4.182 4.340 0.001 0.000 0.210 32 L C 2.339 179.227 176.870 0.031 0.000 1.076 32 L CA 1.435 56.287 54.840 0.020 0.000 0.749 32 L CB -0.698 41.374 42.059 0.021 0.000 0.893 32 L HN 0.253 nan 8.230 nan 0.000 0.432 33 V N -0.202 119.732 119.914 0.034 0.000 2.867 33 V HA -0.263 3.858 4.120 0.001 0.000 0.260 33 V C 1.929 178.054 176.094 0.051 0.000 1.099 33 V CA 1.657 63.982 62.300 0.042 0.000 1.122 33 V CB -0.259 31.582 31.823 0.030 0.000 0.708 33 V HN 0.557 nan 8.190 nan 0.000 0.490 34 Q N -2.024 117.801 119.800 0.043 0.000 2.280 34 Q HA 0.109 4.450 4.340 0.001 0.000 0.201 34 Q C 1.454 177.487 176.000 0.054 0.000 0.890 34 Q CA 0.325 56.155 55.803 0.046 0.000 0.947 34 Q CB 0.286 29.043 28.738 0.031 0.000 1.081 34 Q HN 0.668 nan 8.270 nan 0.000 0.502 35 C N 0.440 119.772 119.300 0.054 0.000 2.780 35 C HA 0.234 4.695 4.460 0.001 0.000 0.287 35 C C 0.512 175.514 174.990 0.019 0.000 1.288 35 C CA -0.860 58.172 59.018 0.023 0.000 1.713 35 C CB -1.405 26.325 27.740 -0.017 0.000 1.955 35 C HN 0.392 nan 8.230 nan 0.000 0.613 36 F N 1.572 121.508 119.950 -0.024 0.000 2.541 36 F HA 0.447 4.975 4.527 0.001 0.000 0.378 36 F C 1.355 177.140 175.800 -0.025 0.000 1.068 36 F CA 1.850 59.834 58.000 -0.027 0.000 1.199 36 F CB 0.390 39.378 39.000 -0.019 0.000 1.091 36 F HN 0.453 nan 8.300 nan 0.000 0.555 37 G N 4.084 112.641 108.800 -0.404 0.000 2.179 37 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 37 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 37 G C 0.527 175.368 174.900 -0.098 0.000 0.977 37 G CA -0.266 44.729 45.100 -0.176 0.000 0.641 37 G HN 0.610 nan 8.290 nan 0.000 0.533 38 R N -0.028 120.415 120.500 -0.095 0.000 2.560 38 R HA 0.526 4.866 4.340 0.001 0.000 0.270 38 R C 0.458 176.705 176.300 -0.088 0.000 1.074 38 R CA -0.554 55.509 56.100 -0.062 0.000 1.140 38 R CB 0.493 30.773 30.300 -0.034 0.000 1.073 38 R HN 0.190 nan 8.270 nan 0.000 0.527 39 I N 3.087 123.622 120.570 -0.057 0.000 2.321 39 I HA 0.217 4.388 4.170 0.001 0.000 0.291 39 I C 0.751 176.844 176.117 -0.041 0.000 0.998 39 I CA -0.785 60.482 61.300 -0.055 0.000 1.227 39 I CB 0.637 38.616 38.000 -0.035 0.000 1.368 39 I HN 0.340 nan 8.210 nan 0.000 0.466 40 L N 4.969 126.164 121.223 -0.047 0.000 2.499 40 L HA 0.033 4.374 4.340 0.001 0.000 0.273 40 L C 1.457 178.324 176.870 -0.006 0.000 1.195 40 L CA 0.060 54.886 54.840 -0.023 0.000 0.882 40 L CB 1.122 43.174 42.059 -0.012 0.000 1.133 40 L HN 0.803 nan 8.230 nan 0.000 0.483 41 A N 2.631 125.452 122.820 0.002 0.000 1.984 41 A HA 0.096 4.416 4.320 0.001 0.000 0.214 41 A C 0.770 178.362 177.584 0.013 0.000 1.173 41 A CA 0.535 52.577 52.037 0.008 0.000 0.673 41 A CB 0.104 19.109 19.000 0.009 0.000 0.830 41 A HN 0.658 nan 8.150 nan 0.000 0.453 42 S N 0.667 116.377 115.700 0.018 0.000 2.542 42 S HA 0.453 4.923 4.470 0.001 0.000 0.293 42 S C -1.535 173.085 174.600 0.033 0.000 1.089 42 S CA -0.981 57.232 58.200 0.022 0.000 0.961 42 S CB 1.336 64.547 63.200 0.020 0.000 1.062 42 S HN 0.251 nan 8.310 nan 0.000 0.483 43 D N 1.724 122.145 120.400 0.035 0.000 2.658 43 D HA 0.083 4.724 4.640 0.001 0.000 0.230 43 D C -0.216 176.115 176.300 0.051 0.000 1.118 43 D CA 0.503 54.530 54.000 0.045 0.000 0.848 43 D CB 0.190 41.006 40.800 0.027 0.000 1.160 43 D HN 0.211 nan 8.370 nan 0.000 0.497 44 V N 3.593 123.556 119.914 0.083 0.000 2.530 44 V HA 0.188 4.309 4.120 0.001 0.000 0.282 44 V C 0.463 176.578 176.094 0.035 0.000 1.048 44 V CA -0.413 61.936 62.300 0.081 0.000 0.997 44 V CB 1.532 33.453 31.823 0.164 0.000 0.987 44 V HN 0.229 nan 8.190 nan 0.000 0.477 45 V N 4.275 124.202 119.914 0.021 0.000 2.487 45 V HA 0.323 4.444 4.120 0.001 0.000 0.298 45 V C 0.286 176.378 176.094 -0.002 0.000 1.028 45 V CA -0.414 61.886 62.300 -0.001 0.000 0.860 45 V CB 2.088 33.913 31.823 0.003 0.000 0.991 45 V HN 0.884 nan 8.190 nan 0.000 0.427 46 S N 6.915 122.604 115.700 -0.019 0.000 2.488 46 S HA 0.227 4.698 4.470 0.001 0.000 0.278 46 S C -0.927 173.670 174.600 -0.005 0.000 1.259 46 S CA -0.918 57.272 58.200 -0.016 0.000 1.061 46 S CB 0.952 64.132 63.200 -0.033 0.000 0.910 46 S HN 0.688 nan 8.310 nan 0.000 0.491 47 P HA 0.082 nan 4.420 nan 0.000 0.225 47 P C -0.282 177.022 177.300 0.006 0.000 1.156 47 P CA 0.596 63.699 63.100 0.006 0.000 0.787 47 P CB -0.163 31.544 31.700 0.012 0.000 0.802 48 L N -3.651 117.574 121.223 0.004 0.000 2.322 48 L HA 0.645 4.986 4.340 0.001 0.000 0.252 48 L C -0.501 176.367 176.870 -0.003 0.000 1.055 48 L CA -1.240 53.604 54.840 0.006 0.000 0.849 48 L CB 0.083 42.151 42.059 0.016 0.000 1.446 48 L HN -0.371 nan 8.230 nan 0.000 0.416 49 D N 0.355 120.755 120.400 -0.001 0.000 2.283 49 D HA 0.570 5.210 4.640 0.001 0.000 0.248 49 D C -0.954 175.331 176.300 -0.025 0.000 1.072 49 D CA -0.036 53.956 54.000 -0.014 0.000 0.929 49 D CB 2.486 43.281 40.800 -0.010 0.000 1.182 49 D HN 0.351 nan 8.370 nan 0.000 0.433 50 V N 3.239 123.126 119.914 -0.045 0.000 2.532 50 V HA 0.240 4.361 4.120 0.001 0.000 0.294 50 V C -2.289 173.756 176.094 -0.082 0.000 1.036 50 V CA -1.410 60.853 62.300 -0.062 0.000 0.876 50 V CB 2.127 33.921 31.823 -0.047 0.000 1.012 50 V HN 0.414 nan 8.190 nan 0.000 0.432 51 P HA 0.204 nan 4.420 nan 0.000 0.274 51 P C 0.969 178.162 177.300 -0.180 0.000 1.256 51 P CA 0.106 63.086 63.100 -0.200 0.000 0.795 51 P CB 1.397 32.899 31.700 -0.330 0.000 1.038 52 G N 0.743 109.431 108.800 -0.186 0.000 2.421 52 G HA2 -0.053 3.907 3.960 0.001 0.000 0.216 52 G HA3 -0.053 3.907 3.960 0.001 0.000 0.216 52 G C 0.195 175.148 174.900 0.088 0.000 1.171 52 G CA 0.659 45.781 45.100 0.037 0.000 0.775 52 G HN 0.640 nan 8.290 nan 0.000 0.543 53 F N -0.720 119.235 119.950 0.009 0.000 2.588 53 F HA 0.528 5.056 4.527 0.001 0.000 0.310 53 F C -1.036 174.772 175.800 0.014 0.000 1.082 53 F CA -2.168 55.838 58.000 0.010 0.000 0.929 53 F CB 0.871 39.878 39.000 0.011 0.000 1.254 53 F HN -0.192 nan 8.300 nan 0.000 0.455 54 D N 3.080 123.542 120.400 0.104 0.000 2.488 54 D HA 0.099 4.740 4.640 0.001 0.000 0.238 54 D C -0.375 175.980 176.300 0.091 0.000 1.138 54 D CA 0.655 54.678 54.000 0.040 0.000 0.873 54 D CB 0.542 41.383 40.800 0.068 0.000 1.183 54 D HN 0.797 nan 8.370 nan 0.000 0.458 55 N N -0.830 117.869 118.700 -0.001 0.000 2.610 55 N HA 0.144 4.885 4.740 0.001 0.000 0.264 55 N C -1.264 174.263 175.510 0.028 0.000 1.348 55 N CA -0.739 52.340 53.050 0.049 0.000 0.819 55 N CB 1.770 40.228 38.487 -0.049 0.000 1.521 55 N HN 0.217 nan 8.380 nan 0.000 0.497 56 S N -0.869 114.862 115.700 0.053 0.000 2.565 56 S HA 0.532 5.003 4.470 0.001 0.000 0.274 56 S C 0.896 175.509 174.600 0.022 0.000 1.309 56 S CA 0.054 58.275 58.200 0.036 0.000 1.043 56 S CB 0.638 63.860 63.200 0.036 0.000 0.939 56 S HN 0.732 nan 8.310 nan 0.000 0.504 57 A N 5.022 127.852 122.820 0.017 0.000 2.147 57 A HA 0.375 4.695 4.320 0.001 0.000 0.211 57 A C 0.652 178.244 177.584 0.013 0.000 1.160 57 A CA 0.387 52.430 52.037 0.010 0.000 0.781 57 A CB -0.072 18.933 19.000 0.009 0.000 0.842 57 A HN 0.741 nan 8.150 nan 0.000 0.475 58 M N -0.001 119.609 119.600 0.017 0.000 2.593 58 M HA 0.346 4.827 4.480 0.001 0.000 0.290 58 M C -1.890 174.411 176.300 0.001 0.000 1.244 58 M CA -0.818 54.489 55.300 0.012 0.000 0.857 58 M CB 1.321 33.933 32.600 0.020 0.000 1.738 58 M HN -0.064 nan 8.290 nan 0.000 0.461 59 D N 1.326 121.719 120.400 -0.011 0.000 2.348 59 D HA 0.636 5.277 4.640 0.001 0.000 0.253 59 D C 0.563 176.808 176.300 -0.091 0.000 1.161 59 D CA 0.746 54.721 54.000 -0.041 0.000 0.876 59 D CB 1.271 42.049 40.800 -0.037 0.000 1.160 59 D HN 0.830 nan 8.370 nan 0.000 0.459 60 G N 1.039 109.723 108.800 -0.193 0.000 2.600 60 G HA2 0.183 4.143 3.960 0.001 0.000 0.103 60 G HA3 0.183 4.143 3.960 0.001 0.000 0.103 60 G C -1.771 172.809 174.900 -0.534 0.000 1.090 60 G CA -0.666 44.245 45.100 -0.315 0.000 1.090 60 G HN 0.350 nan 8.290 nan 0.000 0.500 61 Y N 0.585 120.951 120.300 0.110 0.000 2.477 61 Y HA 0.712 5.263 4.550 0.001 0.000 0.347 61 Y C 0.460 176.426 175.900 0.108 0.000 0.981 61 Y CA -0.302 57.876 58.100 0.130 0.000 1.033 61 Y CB 2.497 41.130 38.460 0.288 0.000 1.245 61 Y HN 0.772 nan 8.280 nan 0.000 0.455 62 A N 2.494 125.420 122.820 0.176 0.000 2.301 62 A HA 0.799 5.120 4.320 0.001 0.000 0.312 62 A C -0.730 176.992 177.584 0.231 0.000 1.182 62 A CA -0.542 51.566 52.037 0.118 0.000 0.826 62 A CB 0.316 19.291 19.000 -0.041 0.000 1.134 62 A HN 0.830 nan 8.150 nan 0.000 0.501 63 V N 0.345 120.403 119.914 0.240 0.000 2.925 63 V HA 0.794 4.915 4.120 0.001 0.000 0.311 63 V C -0.350 175.845 176.094 0.168 0.000 1.104 63 V CA -1.288 61.130 62.300 0.195 0.000 0.954 63 V CB 1.504 33.231 31.823 -0.160 0.000 1.022 63 V HN 0.889 nan 8.190 nan 0.000 0.427 64 R N 1.781 122.288 120.500 0.012 0.000 2.679 64 R HA 0.460 4.801 4.340 0.001 0.000 0.269 64 R C 0.789 177.017 176.300 -0.120 0.000 1.076 64 R CA -0.458 55.558 56.100 -0.141 0.000 1.160 64 R CB 0.392 30.493 30.300 -0.332 0.000 1.054 64 R HN 0.751 nan 8.270 nan 0.000 0.507 65 L N 1.770 122.932 121.223 -0.101 0.000 2.249 65 L HA 0.188 4.529 4.340 0.001 0.000 0.207 65 L C 1.704 178.516 176.870 -0.097 0.000 1.090 65 L CA 1.632 56.418 54.840 -0.091 0.000 0.802 65 L CB -1.167 40.857 42.059 -0.058 0.000 0.947 65 L HN 0.827 nan 8.230 nan 0.000 0.453 66 A N -0.158 122.600 122.820 -0.104 0.000 1.849 66 A HA -0.260 4.061 4.320 0.001 0.000 0.217 66 A C 1.888 179.413 177.584 -0.100 0.000 1.202 66 A CA 2.146 54.126 52.037 -0.096 0.000 0.629 66 A CB -0.890 18.044 19.000 -0.109 0.000 0.834 66 A HN 0.476 nan 8.150 nan 0.000 0.447 67 D N -0.709 119.614 120.400 -0.127 0.000 2.311 67 D HA -0.113 4.527 4.640 0.001 0.000 0.212 67 D C 1.602 177.830 176.300 -0.119 0.000 0.972 67 D CA 0.954 54.883 54.000 -0.117 0.000 0.887 67 D CB -0.215 40.502 40.800 -0.139 0.000 0.915 67 D HN 0.361 nan 8.370 nan 0.000 0.497 68 I N 1.230 121.710 120.570 -0.150 0.000 2.339 68 I HA -0.091 4.080 4.170 0.001 0.000 0.245 68 I C 2.429 178.506 176.117 -0.067 0.000 1.096 68 I CA 0.464 61.668 61.300 -0.160 0.000 1.408 68 I CB -0.625 37.245 38.000 -0.218 0.000 1.092 68 I HN -0.127 nan 8.210 nan 0.000 0.423 69 A N -0.404 122.382 122.820 -0.056 0.000 2.019 69 A HA -0.203 4.118 4.320 0.001 0.000 0.219 69 A C 2.349 179.922 177.584 -0.018 0.000 1.164 69 A CA 1.686 53.706 52.037 -0.030 0.000 0.644 69 A CB -1.084 17.897 19.000 -0.031 0.000 0.805 69 A HN 0.502 nan 8.150 nan 0.000 0.449 70 S N 0.036 115.721 115.700 -0.025 0.000 2.641 70 S HA 0.194 4.665 4.470 0.001 0.000 0.239 70 S C 1.378 175.980 174.600 0.004 0.000 0.972 70 S CA 1.010 59.202 58.200 -0.014 0.000 0.954 70 S CB -1.461 61.727 63.200 -0.021 0.000 0.767 70 S HN 1.900 nan 8.310 nan 0.000 0.539 71 G N 0.726 109.535 108.800 0.015 0.000 2.450 71 G HA2 -0.243 3.718 3.960 0.001 0.000 0.302 71 G HA3 -0.243 3.718 3.960 0.001 0.000 0.302 71 G C -0.237 174.684 174.900 0.034 0.000 0.957 71 G CA 0.651 45.770 45.100 0.031 0.000 1.005 71 G HN 0.649 nan 8.290 nan 0.000 0.514 72 Q N -0.843 118.983 119.800 0.044 0.000 2.315 72 Q HA 0.313 4.653 4.340 0.001 0.000 0.273 72 Q C -2.686 173.354 176.000 0.068 0.000 1.053 72 Q CA -1.803 54.024 55.803 0.040 0.000 0.817 72 Q CB 2.962 31.713 28.738 0.022 0.000 1.326 72 Q HN 0.109 nan 8.270 nan 0.000 0.423 73 P HA 0.090 nan 4.420 nan 0.000 0.267 73 P C -0.741 176.600 177.300 0.068 0.000 1.205 73 P CA 0.215 63.345 63.100 0.051 0.000 0.765 73 P CB 0.375 32.072 31.700 -0.005 0.000 0.828 74 L N 6.036 127.336 121.223 0.127 0.000 2.257 74 L HA 0.378 4.719 4.340 0.001 0.000 0.290 74 L C -2.114 174.792 176.870 0.060 0.000 1.044 74 L CA -2.415 52.500 54.840 0.126 0.000 0.810 74 L CB 1.107 43.304 42.059 0.230 0.000 1.193 74 L HN 0.152 nan 8.230 nan 0.000 0.425 75 P HA -0.016 nan 4.420 nan 0.000 0.269 75 P C -0.432 176.893 177.300 0.043 0.000 1.215 75 P CA -0.311 62.805 63.100 0.027 0.000 0.780 75 P CB 0.762 32.483 31.700 0.034 0.000 0.898 76 V N 0.245 120.170 119.914 0.020 0.000 2.405 76 V HA 0.430 4.550 4.120 0.001 0.000 0.264 76 V C 1.180 177.270 176.094 -0.007 0.000 1.048 76 V CA 0.367 62.679 62.300 0.021 0.000 0.966 76 V CB -0.032 31.822 31.823 0.051 0.000 1.015 76 V HN 0.644 nan 8.190 nan 0.000 0.477 77 A N 4.384 127.184 122.820 -0.032 0.000 1.968 77 A HA 0.568 4.888 4.320 0.001 0.000 0.217 77 A C 1.434 178.895 177.584 -0.205 0.000 1.169 77 A CA 1.318 53.319 52.037 -0.059 0.000 0.638 77 A CB -0.518 18.492 19.000 0.016 0.000 0.812 77 A HN 1.870 nan 8.150 nan 0.000 0.446 78 G N -1.705 106.851 108.800 -0.407 0.000 2.428 78 G HA2 0.487 4.447 3.960 0.001 0.000 0.305 78 G HA3 0.487 4.447 3.960 0.001 0.000 0.305 78 G C -1.826 172.755 174.900 -0.532 0.000 1.260 78 G CA -0.664 44.139 45.100 -0.494 0.000 0.853 78 G HN 0.211 nan 8.290 nan 0.000 0.480 79 K N -0.415 119.673 120.400 -0.519 0.000 2.267 79 K HA 0.772 5.093 4.320 0.001 0.000 0.246 79 K C -0.717 175.504 176.600 -0.632 0.000 0.954 79 K CA -0.811 55.100 56.287 -0.627 0.000 0.824 79 K CB 2.196 34.258 32.500 -0.729 0.000 1.167 79 K HN 0.575 nan 8.250 nan 0.000 0.431 80 S N 2.426 117.692 115.700 -0.724 0.000 2.733 80 S HA 0.626 5.097 4.470 0.001 0.000 0.294 80 S C -1.393 172.914 174.600 -0.488 0.000 1.149 80 S CA -0.775 57.141 58.200 -0.473 0.000 1.034 80 S CB 0.049 63.124 63.200 -0.209 0.000 1.015 80 S HN 0.480 nan 8.310 nan 0.000 0.486 81 F N 2.328 122.280 119.950 0.005 0.000 2.541 81 F HA 0.642 5.169 4.527 0.001 0.000 0.331 81 F C 1.735 177.554 175.800 0.032 0.000 1.057 81 F CA -0.991 57.016 58.000 0.010 0.000 0.975 81 F CB 0.948 39.949 39.000 0.001 0.000 1.246 81 F HN 0.674 nan 8.300 nan 0.000 0.484 82 A N 1.270 124.243 122.820 0.255 0.000 1.968 82 A HA -0.237 4.083 4.320 0.001 0.000 0.227 82 A C 1.814 179.470 177.584 0.120 0.000 1.381 82 A CA 2.554 54.702 52.037 0.186 0.000 0.697 82 A CB -1.466 17.624 19.000 0.150 0.000 0.836 82 A HN 1.088 nan 8.150 nan 0.000 0.497 83 G N -1.658 107.202 108.800 0.101 0.000 4.299 83 G HA2 0.438 4.398 3.960 0.001 0.000 0.290 83 G HA3 0.438 4.398 3.960 0.001 0.000 0.290 83 G C -0.056 174.880 174.900 0.059 0.000 1.019 83 G CA 0.408 45.532 45.100 0.041 0.000 0.790 83 G HN 0.695 nan 8.290 nan 0.000 0.452 84 Q N 1.009 120.870 119.800 0.101 0.000 2.490 84 Q HA 0.400 4.741 4.340 0.001 0.000 0.255 84 Q C -3.038 172.999 176.000 0.062 0.000 0.997 84 Q CA -2.173 53.689 55.803 0.098 0.000 0.709 84 Q CB 2.551 31.356 28.738 0.112 0.000 1.255 84 Q HN 0.014 nan 8.270 nan 0.000 0.486 85 P HA -0.043 nan 4.420 nan 0.000 0.274 85 P C -1.113 176.222 177.300 0.059 0.000 1.264 85 P CA -0.228 62.922 63.100 0.084 0.000 0.795 85 P CB 0.426 32.202 31.700 0.127 0.000 1.064 86 Y N 1.520 121.755 120.300 -0.108 0.000 2.404 86 Y HA 0.206 4.757 4.550 0.001 0.000 0.344 86 Y C 1.044 176.903 175.900 -0.068 0.000 0.970 86 Y CA -0.100 57.880 58.100 -0.201 0.000 1.180 86 Y CB 0.002 38.304 38.460 -0.263 0.000 1.138 86 Y HN 0.373 nan 8.280 nan 0.000 0.510 87 H N 3.090 121.882 119.070 -0.463 0.000 2.581 87 H HA 0.367 4.924 4.556 0.001 0.000 0.275 87 H C 0.920 175.954 175.328 -0.491 0.000 1.126 87 H CA 0.104 55.925 56.048 -0.378 0.000 1.097 87 H CB -0.381 29.268 29.762 -0.189 0.000 1.626 87 H HN 0.751 nan 8.280 nan 0.000 0.565 88 G N 1.566 109.774 108.800 -0.986 0.000 2.529 88 G HA2 0.197 4.158 3.960 0.001 0.000 0.277 88 G HA3 0.197 4.158 3.960 0.001 0.000 0.277 88 G C -0.093 174.579 174.900 -0.380 0.000 1.383 88 G CA -0.439 44.257 45.100 -0.673 0.000 1.050 88 G HN 0.388 nan 8.290 nan 0.000 0.526 89 E N -2.053 118.095 120.200 -0.087 0.000 2.292 89 E HA 0.475 4.826 4.350 0.001 0.000 0.258 89 E C -1.227 175.590 176.600 0.360 0.000 1.115 89 E CA -0.776 55.691 56.400 0.111 0.000 0.929 89 E CB 1.213 30.972 29.700 0.099 0.000 1.161 89 E HN 0.419 nan 8.360 nan 0.000 0.453 90 W N 2.369 123.749 121.300 0.135 0.000 2.563 90 W HA 0.406 5.066 4.660 0.001 0.000 0.301 90 W C -2.711 173.854 176.519 0.077 0.000 1.006 90 W CA -2.968 54.472 57.345 0.158 0.000 1.382 90 W CB 0.317 29.881 29.460 0.173 0.000 1.262 90 W HN 0.468 nan 8.180 nan 0.000 0.403 91 P HA 0.363 nan 4.420 nan 0.000 0.272 91 P C -0.119 177.139 177.300 -0.069 0.000 1.230 91 P CA -0.097 63.051 63.100 0.081 0.000 0.788 91 P CB 0.694 32.461 31.700 0.112 0.000 0.949 92 A N 0.987 123.743 122.820 -0.106 0.000 2.406 92 A HA 0.469 4.790 4.320 0.001 0.000 0.243 92 A C 1.364 178.901 177.584 -0.078 0.000 1.082 92 A CA 0.315 52.258 52.037 -0.158 0.000 0.786 92 A CB -1.097 17.828 19.000 -0.126 0.000 1.029 92 A HN 0.979 nan 8.150 nan 0.000 0.495 93 G N -0.156 108.595 108.800 -0.082 0.000 2.179 93 G HA2 -0.087 3.873 3.960 0.001 0.000 0.257 93 G HA3 -0.087 3.873 3.960 0.001 0.000 0.257 93 G C 0.377 175.301 174.900 0.040 0.000 1.010 93 G CA 1.397 46.484 45.100 -0.020 0.000 0.736 93 G HN 2.268 nan 8.290 nan 0.000 0.513 94 T N -3.048 111.558 114.554 0.086 0.000 2.864 94 T HA 0.788 5.139 4.350 0.001 0.000 0.289 94 T C 0.422 175.349 174.700 0.378 0.000 1.082 94 T CA -0.149 62.077 62.100 0.210 0.000 1.009 94 T CB 2.553 71.579 68.868 0.262 0.000 1.234 94 T HN 1.601 nan 8.240 nan 0.000 0.526 95 C N 0.038 119.545 119.300 0.345 0.000 3.161 95 C HA 0.903 5.363 4.460 0.001 0.000 0.330 95 C C -1.175 173.856 174.990 0.068 0.000 1.396 95 C CA -1.108 58.123 59.018 0.354 0.000 1.536 95 C CB 0.490 28.417 27.740 0.312 0.000 1.978 95 C HN 0.896 nan 8.230 nan 0.000 0.454 96 I N 2.010 122.531 120.570 -0.081 0.000 2.447 96 I HA 0.415 4.585 4.170 0.001 0.000 0.287 96 I C 0.059 176.120 176.117 -0.092 0.000 1.023 96 I CA -0.233 60.868 61.300 -0.332 0.000 1.083 96 I CB 1.330 38.892 38.000 -0.730 0.000 1.245 96 I HN 0.735 nan 8.210 nan 0.000 0.434 97 R N 5.247 125.709 120.500 -0.064 0.000 2.638 97 R HA 0.345 4.686 4.340 0.001 0.000 0.268 97 R C -0.742 175.407 176.300 -0.253 0.000 1.006 97 R CA 0.447 56.465 56.100 -0.136 0.000 1.088 97 R CB 0.254 30.493 30.300 -0.101 0.000 0.950 97 R HN 0.694 nan 8.270 nan 0.000 0.419 98 I N 3.636 124.078 120.570 -0.213 0.000 2.787 98 I HA 0.194 4.364 4.170 0.001 0.000 0.294 98 I C -1.136 174.962 176.117 -0.032 0.000 1.365 98 I CA -0.764 60.453 61.300 -0.139 0.000 1.029 98 I CB 1.720 39.655 38.000 -0.109 0.000 1.313 98 I HN 0.358 nan 8.210 nan 0.000 0.431 99 M N 3.624 123.276 119.600 0.087 0.000 2.573 99 M HA 0.396 4.877 4.480 0.001 0.000 0.309 99 M C 0.161 176.507 176.300 0.076 0.000 1.202 99 M CA -0.530 54.835 55.300 0.108 0.000 0.975 99 M CB 1.119 33.841 32.600 0.204 0.000 1.600 99 M HN 0.487 nan 8.290 nan 0.000 0.479 100 T N 1.703 116.288 114.554 0.050 0.000 2.946 100 T HA 0.282 4.633 4.350 0.001 0.000 0.312 100 T C 1.216 175.954 174.700 0.064 0.000 1.066 100 T CA 1.547 63.673 62.100 0.042 0.000 1.138 100 T CB 0.127 69.010 68.868 0.024 0.000 1.014 100 T HN 0.929 nan 8.240 nan 0.000 0.544 101 G N 1.714 110.548 108.800 0.057 0.000 2.257 101 G HA2 -0.204 3.757 3.960 0.001 0.000 0.267 101 G HA3 -0.204 3.757 3.960 0.001 0.000 0.267 101 G C 0.383 175.397 174.900 0.191 0.000 0.984 101 G CA 0.243 45.393 45.100 0.084 0.000 0.626 101 G HN 1.262 nan 8.290 nan 0.000 0.540 102 A N 1.668 124.595 122.820 0.178 0.000 2.445 102 A HA 0.608 4.928 4.320 0.001 0.000 0.242 102 A C -1.274 176.467 177.584 0.261 0.000 1.075 102 A CA -0.394 51.768 52.037 0.209 0.000 0.777 102 A CB 0.317 19.395 19.000 0.130 0.000 1.013 102 A HN 0.289 nan 8.150 nan 0.000 0.493 103 P HA 0.186 nan 4.420 nan 0.000 0.268 103 P C 0.040 177.427 177.300 0.145 0.000 1.204 103 P CA 0.061 63.347 63.100 0.311 0.000 0.768 103 P CB 0.535 32.277 31.700 0.069 0.000 0.842 104 V N 2.111 122.111 119.914 0.144 0.000 2.572 104 V HA 0.295 4.416 4.120 0.001 0.000 0.291 104 V C -1.899 174.240 176.094 0.075 0.000 1.039 104 V CA -1.668 60.681 62.300 0.081 0.000 1.055 104 V CB -0.298 31.580 31.823 0.092 0.000 0.969 104 V HN 0.464 nan 8.190 nan 0.000 0.482 105 P HA 0.289 nan 4.420 nan 0.000 0.274 105 P C -0.308 177.089 177.300 0.161 0.000 1.246 105 P CA -0.416 62.716 63.100 0.054 0.000 0.795 105 P CB 0.646 32.302 31.700 -0.074 0.000 1.006 106 E N -0.372 119.947 120.200 0.199 0.000 2.376 106 E HA 0.328 4.679 4.350 0.001 0.000 0.266 106 E C 1.109 177.910 176.600 0.335 0.000 1.009 106 E CA 1.158 57.687 56.400 0.214 0.000 0.902 106 E CB -0.311 29.483 29.700 0.157 0.000 0.972 106 E HN 0.781 nan 8.360 nan 0.000 0.439 107 G N 2.743 111.688 108.800 0.242 0.000 2.195 107 G HA2 -0.288 3.672 3.960 0.001 0.000 0.224 107 G HA3 -0.288 3.672 3.960 0.001 0.000 0.224 107 G C 0.336 175.373 174.900 0.228 0.000 0.990 107 G CA -0.177 45.035 45.100 0.186 0.000 0.639 107 G HN 0.705 nan 8.290 nan 0.000 0.514 108 C N 1.134 120.640 119.300 0.343 0.000 2.648 108 C HA 0.611 5.071 4.460 0.001 0.000 0.415 108 C C 1.729 176.818 174.990 0.165 0.000 1.366 108 C CA 0.894 60.108 59.018 0.327 0.000 1.756 108 C CB 0.279 28.168 27.740 0.248 0.000 2.549 108 C HN 0.567 nan 8.230 nan 0.000 0.597 109 E N 2.355 122.631 120.200 0.126 0.000 2.413 109 E HA 0.392 4.742 4.350 0.001 0.000 0.203 109 E C 0.391 177.024 176.600 0.055 0.000 0.957 109 E CA 0.568 57.005 56.400 0.062 0.000 0.950 109 E CB 0.652 30.363 29.700 0.019 0.000 0.957 109 E HN 0.870 nan 8.360 nan 0.000 0.497 110 A N -0.301 122.562 122.820 0.071 0.000 2.586 110 A HA 0.588 4.909 4.320 0.001 0.000 0.291 110 A C -1.685 175.945 177.584 0.075 0.000 1.062 110 A CA -0.616 51.454 52.037 0.056 0.000 0.666 110 A CB 1.404 20.421 19.000 0.028 0.000 1.281 110 A HN -0.051 nan 8.150 nan 0.000 0.421 111 V N 0.214 120.173 119.914 0.074 0.000 2.841 111 V HA 0.660 4.781 4.120 0.001 0.000 0.310 111 V C -0.879 175.287 176.094 0.119 0.000 1.090 111 V CA -0.527 61.831 62.300 0.097 0.000 0.930 111 V CB 1.998 33.864 31.823 0.071 0.000 1.014 111 V HN 0.912 nan 8.190 nan 0.000 0.425 112 V N 5.023 125.052 119.914 0.191 0.000 2.487 112 V HA 0.443 4.563 4.120 0.001 0.000 0.298 112 V C 0.214 176.430 176.094 0.204 0.000 1.028 112 V CA -0.742 61.697 62.300 0.232 0.000 0.860 112 V CB 1.841 33.912 31.823 0.412 0.000 0.991 112 V HN 0.949 nan 8.190 nan 0.000 0.427 113 M N 2.600 122.279 119.600 0.132 0.000 2.235 113 M HA 0.081 4.562 4.480 0.001 0.000 0.336 113 M C 1.202 177.563 176.300 0.102 0.000 1.146 113 M CA 0.450 55.799 55.300 0.083 0.000 1.018 113 M CB 0.202 32.838 32.600 0.060 0.000 1.694 113 M HN 0.721 nan 8.290 nan 0.000 0.451 114 Q N 1.933 121.754 119.800 0.036 0.000 2.050 114 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 114 Q C -0.153 175.895 176.000 0.080 0.000 0.980 114 Q CA 1.559 57.393 55.803 0.053 0.000 0.840 114 Q CB 0.210 28.915 28.738 -0.056 0.000 0.898 114 Q HN 0.764 nan 8.270 nan 0.000 0.424 115 E N 0.913 121.139 120.200 0.043 0.000 1.944 115 E HA -0.007 4.344 4.350 0.001 0.000 0.272 115 E C -0.181 176.446 176.600 0.044 0.000 1.195 115 E CA 0.213 56.634 56.400 0.035 0.000 0.926 115 E CB 0.426 30.138 29.700 0.021 0.000 1.051 115 E HN 0.252 nan 8.360 nan 0.000 0.404 116 Q N 0.781 120.606 119.800 0.042 0.000 4.659 116 Q HA -0.101 4.239 4.340 0.001 0.000 0.244 116 Q C -0.465 175.556 176.000 0.034 0.000 0.733 116 Q CA 0.582 56.417 55.803 0.052 0.000 1.202 116 Q CB -0.700 28.087 28.738 0.081 0.000 0.568 116 Q HN 0.637 nan 8.270 nan 0.000 1.148 117 T N -2.325 112.218 114.554 -0.018 0.000 2.870 117 T HA 0.806 5.156 4.350 0.001 0.000 0.277 117 T C -0.334 174.282 174.700 -0.139 0.000 1.000 117 T CA -0.698 61.286 62.100 -0.194 0.000 0.982 117 T CB 2.298 70.953 68.868 -0.355 0.000 1.249 117 T HN 0.110 nan 8.240 nan 0.000 0.589 118 E N -0.003 120.076 120.200 -0.202 0.000 2.356 118 E HA 0.330 4.681 4.350 0.001 0.000 0.275 118 E C -1.189 175.314 176.600 -0.162 0.000 0.904 118 E CA -0.672 55.651 56.400 -0.127 0.000 0.757 118 E CB 2.751 32.405 29.700 -0.077 0.000 1.232 118 E HN 0.679 nan 8.360 nan 0.000 0.442 119 Q N 1.264 121.002 119.800 -0.103 0.000 2.395 119 Q HA 0.310 4.651 4.340 0.001 0.000 0.271 119 Q C -0.722 175.231 176.000 -0.079 0.000 1.026 119 Q CA 0.656 56.402 55.803 -0.095 0.000 0.900 119 Q CB 0.514 29.225 28.738 -0.044 0.000 1.266 119 Q HN 0.429 nan 8.270 nan 0.000 0.430 120 M N 0.970 120.524 119.600 -0.076 0.000 2.704 120 M HA 0.217 4.698 4.480 0.001 0.000 0.284 120 M C -0.107 176.172 176.300 -0.036 0.000 1.275 120 M CA -0.480 54.789 55.300 -0.051 0.000 0.811 120 M CB 1.824 34.392 32.600 -0.053 0.000 1.741 120 M HN 0.695 nan 8.290 nan 0.000 0.458 121 D N 0.104 120.490 120.400 -0.024 0.000 2.178 121 D HA -0.115 4.526 4.640 0.001 0.000 0.201 121 D C 0.270 176.561 176.300 -0.014 0.000 0.980 121 D CA 1.623 55.614 54.000 -0.016 0.000 0.842 121 D CB 0.126 40.920 40.800 -0.010 0.000 0.948 121 D HN 0.668 nan 8.370 nan 0.000 0.472 122 N N -1.119 117.571 118.700 -0.016 0.000 2.635 122 N HA 0.401 5.142 4.740 0.001 0.000 0.307 122 N C 0.441 175.941 175.510 -0.017 0.000 1.433 122 N CA -0.181 52.863 53.050 -0.010 0.000 0.973 122 N CB 1.042 39.526 38.487 -0.004 0.000 1.304 122 N HN 0.197 nan 8.380 nan 0.000 0.507 123 G N -0.168 108.612 108.800 -0.033 0.000 2.384 123 G HA2 -0.134 3.826 3.960 0.001 0.000 0.200 123 G HA3 -0.134 3.826 3.960 0.001 0.000 0.200 123 G C -1.381 173.444 174.900 -0.125 0.000 1.205 123 G CA -0.471 44.595 45.100 -0.057 0.000 1.116 123 G HN 0.184 nan 8.290 nan 0.000 0.547 124 V N 0.993 120.792 119.914 -0.192 0.000 2.555 124 V HA 0.788 4.909 4.120 0.001 0.000 0.302 124 V C 0.489 176.338 176.094 -0.407 0.000 1.038 124 V CA -0.679 61.374 62.300 -0.411 0.000 0.887 124 V CB 1.729 33.076 31.823 -0.792 0.000 0.991 124 V HN 0.838 nan 8.190 nan 0.000 0.434 125 R N 2.401 122.620 120.500 -0.469 0.000 2.514 125 R HA 0.592 4.933 4.340 0.001 0.000 0.301 125 R C -1.752 174.244 176.300 -0.506 0.000 0.962 125 R CA -0.566 55.353 56.100 -0.301 0.000 0.882 125 R CB 1.411 31.629 30.300 -0.135 0.000 1.143 125 R HN 0.572 nan 8.270 nan 0.000 0.452 126 F N 2.206 122.137 119.950 -0.031 0.000 2.385 126 F HA 0.252 4.780 4.527 0.001 0.000 0.360 126 F C 1.356 177.158 175.800 0.004 0.000 1.122 126 F CA -0.371 57.625 58.000 -0.006 0.000 1.090 126 F CB 1.787 40.787 39.000 0.001 0.000 1.150 126 F HN 0.511 nan 8.300 nan 0.000 0.472 127 T N 1.927 116.539 114.554 0.097 0.000 3.374 127 T HA 0.083 4.433 4.350 0.001 0.000 0.212 127 T C 1.293 176.047 174.700 0.091 0.000 0.981 127 T CA 0.476 62.618 62.100 0.070 0.000 2.269 127 T CB -0.281 68.611 68.868 0.040 0.000 1.403 127 T HN 0.672 nan 8.240 nan 0.000 0.350 128 A N 1.288 124.156 122.820 0.079 0.000 2.677 128 A HA 0.057 4.378 4.320 0.001 0.000 0.238 128 A C 0.610 178.240 177.584 0.076 0.000 1.157 128 A CA 0.113 52.192 52.037 0.070 0.000 0.879 128 A CB -0.267 18.772 19.000 0.066 0.000 1.054 128 A HN 0.558 nan 8.150 nan 0.000 0.521 129 E N -1.559 118.673 120.200 0.053 0.000 2.359 129 E HA 0.599 4.950 4.350 0.001 0.000 0.255 129 E C -0.953 175.671 176.600 0.040 0.000 1.191 129 E CA -0.342 56.083 56.400 0.041 0.000 0.952 129 E CB 1.110 30.826 29.700 0.026 0.000 1.152 129 E HN 0.384 nan 8.360 nan 0.000 0.496 130 V N 2.700 122.627 119.914 0.022 0.000 2.501 130 V HA 0.303 4.424 4.120 0.001 0.000 0.277 130 V C -0.542 175.556 176.094 0.006 0.000 1.004 130 V CA -0.685 61.625 62.300 0.015 0.000 0.862 130 V CB 1.223 33.040 31.823 -0.010 0.000 1.035 130 V HN 0.455 nan 8.190 nan 0.000 0.448 131 R N 2.134 122.642 120.500 0.013 0.000 2.491 131 R HA 0.385 4.726 4.340 0.001 0.000 0.283 131 R C 0.720 177.025 176.300 0.008 0.000 1.072 131 R CA 0.420 56.525 56.100 0.009 0.000 1.048 131 R CB 0.971 31.278 30.300 0.012 0.000 0.983 131 R HN 0.750 nan 8.270 nan 0.000 0.450 132 S N 1.589 117.291 115.700 0.004 0.000 2.568 132 S HA 0.292 4.762 4.470 0.001 0.000 0.282 132 S C 1.221 175.828 174.600 0.012 0.000 1.338 132 S CA 0.713 58.916 58.200 0.005 0.000 1.045 132 S CB 0.353 63.554 63.200 0.001 0.000 0.873 132 S HN 0.867 nan 8.310 nan 0.000 0.516 133 G N 2.553 111.364 108.800 0.018 0.000 2.196 133 G HA2 -0.308 3.653 3.960 0.001 0.000 0.268 133 G HA3 -0.308 3.653 3.960 0.001 0.000 0.268 133 G C 0.062 174.976 174.900 0.024 0.000 0.975 133 G CA 0.844 45.958 45.100 0.022 0.000 0.648 133 G HN 1.209 nan 8.290 nan 0.000 0.538 134 Q N -0.355 119.460 119.800 0.025 0.000 2.352 134 Q HA 0.508 4.849 4.340 0.001 0.000 0.260 134 Q C 0.715 176.736 176.000 0.034 0.000 0.976 134 Q CA 0.057 55.876 55.803 0.027 0.000 0.881 134 Q CB 0.455 29.210 28.738 0.029 0.000 1.235 134 Q HN 0.193 nan 8.270 nan 0.000 0.419 135 N N 0.739 119.456 118.700 0.029 0.000 2.725 135 N HA -0.168 4.572 4.740 0.001 0.000 0.249 135 N C -1.343 174.184 175.510 0.028 0.000 1.103 135 N CA 1.121 54.189 53.050 0.029 0.000 0.707 135 N CB -1.355 37.156 38.487 0.040 0.000 1.043 135 N HN 0.651 nan 8.380 nan 0.000 0.553 136 I N 0.470 121.054 120.570 0.023 0.000 2.404 136 I HA 0.280 4.451 4.170 0.001 0.000 0.293 136 I C 0.464 176.582 176.117 0.002 0.000 0.992 136 I CA -0.693 60.619 61.300 0.020 0.000 1.149 136 I CB 1.634 39.652 38.000 0.031 0.000 1.315 136 I HN -0.201 nan 8.210 nan 0.000 0.446 137 R N 5.895 126.387 120.500 -0.014 0.000 2.255 137 R HA 0.441 4.782 4.340 0.001 0.000 0.326 137 R C -0.712 175.558 176.300 -0.050 0.000 0.986 137 R CA -0.845 55.231 56.100 -0.039 0.000 0.847 137 R CB 1.113 31.376 30.300 -0.062 0.000 1.111 137 R HN 0.427 nan 8.270 nan 0.000 0.452 138 R N 2.597 123.072 120.500 -0.040 0.000 2.404 138 R HA 0.183 4.524 4.340 0.001 0.000 0.291 138 R C 0.168 176.437 176.300 -0.051 0.000 1.025 138 R CA -0.866 55.217 56.100 -0.029 0.000 0.991 138 R CB 0.775 31.066 30.300 -0.014 0.000 1.053 138 R HN 0.540 nan 8.270 nan 0.000 0.479 139 R N 0.821 121.296 120.500 -0.042 0.000 2.474 139 R HA -0.152 4.189 4.340 0.001 0.000 0.290 139 R C 0.665 176.941 176.300 -0.040 0.000 0.918 139 R CA 1.797 57.871 56.100 -0.044 0.000 1.130 139 R CB -0.204 30.096 30.300 -0.000 0.000 0.881 139 R HN 0.958 nan 8.270 nan 0.000 0.416 140 G N 3.159 111.928 108.800 -0.053 0.000 2.168 140 G HA2 -0.386 3.575 3.960 0.001 0.000 0.263 140 G HA3 -0.386 3.575 3.960 0.001 0.000 0.263 140 G C 0.607 175.481 174.900 -0.043 0.000 0.977 140 G CA 0.729 45.803 45.100 -0.043 0.000 0.659 140 G HN 0.891 nan 8.290 nan 0.000 0.533 141 E N -0.322 119.849 120.200 -0.047 0.000 2.204 141 E HA -0.099 4.251 4.350 0.001 0.000 0.194 141 E C 1.432 178.006 176.600 -0.045 0.000 0.989 141 E CA 1.292 57.668 56.400 -0.041 0.000 0.824 141 E CB -0.108 29.569 29.700 -0.038 0.000 0.756 141 E HN 0.466 nan 8.360 nan 0.000 0.477 142 D N 0.732 121.101 120.400 -0.053 0.000 2.320 142 D HA 0.172 4.812 4.640 0.001 0.000 0.228 142 D C 0.686 176.948 176.300 -0.062 0.000 0.978 142 D CA 0.742 54.709 54.000 -0.054 0.000 0.905 142 D CB 0.544 41.311 40.800 -0.055 0.000 1.051 142 D HN 0.192 nan 8.370 nan 0.000 0.471 143 I N 0.723 121.255 120.570 -0.063 0.000 2.499 143 I HA 0.140 4.310 4.170 0.001 0.000 0.288 143 I C -0.487 175.599 176.117 -0.051 0.000 1.048 143 I CA -0.636 60.624 61.300 -0.067 0.000 1.062 143 I CB 2.359 40.312 38.000 -0.078 0.000 1.238 143 I HN -0.205 nan 8.210 nan 0.000 0.426 144 S N 3.734 119.407 115.700 -0.046 0.000 2.578 144 S HA 0.800 5.270 4.470 0.001 0.000 0.283 144 S C 0.176 174.758 174.600 -0.030 0.000 1.195 144 S CA -0.912 57.269 58.200 -0.033 0.000 1.050 144 S CB 1.741 64.925 63.200 -0.027 0.000 1.012 144 S HN 0.765 nan 8.310 nan 0.000 0.511 145 A N 1.223 124.032 122.820 -0.019 0.000 2.483 145 A HA 0.541 4.861 4.320 0.001 0.000 0.238 145 A C 1.565 179.140 177.584 -0.014 0.000 1.070 145 A CA 0.178 52.207 52.037 -0.014 0.000 0.770 145 A CB -1.187 17.810 19.000 -0.005 0.000 1.008 145 A HN 2.293 nan 8.150 nan 0.000 0.497 146 G N 0.141 108.933 108.800 -0.013 0.000 2.284 146 G HA2 0.105 4.066 3.960 0.001 0.000 0.247 146 G HA3 0.105 4.066 3.960 0.001 0.000 0.247 146 G C 0.687 175.575 174.900 -0.019 0.000 1.012 146 G CA 0.716 45.809 45.100 -0.012 0.000 0.618 146 G HN 2.215 nan 8.290 nan 0.000 0.521 147 A N -0.139 122.663 122.820 -0.029 0.000 2.271 147 A HA 0.743 5.063 4.320 0.001 0.000 0.288 147 A C 0.461 178.014 177.584 -0.051 0.000 1.094 147 A CA 0.234 52.248 52.037 -0.039 0.000 0.828 147 A CB 1.285 20.256 19.000 -0.048 0.000 1.091 147 A HN 1.095 nan 8.150 nan 0.000 0.493 148 V N 2.621 122.502 119.914 -0.056 0.000 2.387 148 V HA 0.086 4.206 4.120 0.001 0.000 0.260 148 V C 1.247 177.262 176.094 -0.132 0.000 1.054 148 V CA 0.081 62.343 62.300 -0.063 0.000 0.967 148 V CB 0.478 32.279 31.823 -0.038 0.000 1.036 148 V HN 0.710 nan 8.190 nan 0.000 0.481 149 V N 5.353 125.155 119.914 -0.188 0.000 2.255 149 V HA -0.001 4.120 4.120 0.001 0.000 0.243 149 V C 0.487 176.159 176.094 -0.702 0.000 1.038 149 V CA 1.413 63.444 62.300 -0.449 0.000 1.008 149 V CB -0.449 31.103 31.823 -0.452 0.000 0.645 149 V HN 0.627 nan 8.190 nan 0.000 0.449 150 F N 0.784 120.727 119.950 -0.012 0.000 2.540 150 F HA 0.610 5.137 4.527 0.001 0.000 0.317 150 F C -2.616 173.175 175.800 -0.014 0.000 1.104 150 F CA -2.785 55.205 58.000 -0.015 0.000 0.913 150 F CB 1.538 40.525 39.000 -0.020 0.000 1.170 150 F HN -0.082 nan 8.300 nan 0.000 0.450 151 P HA 0.212 nan 4.420 nan 0.000 0.274 151 P C -0.648 176.696 177.300 0.073 0.000 1.231 151 P CA -0.332 62.817 63.100 0.082 0.000 0.790 151 P CB 0.802 32.535 31.700 0.055 0.000 0.951 152 A N 1.474 124.321 122.820 0.045 0.000 2.520 152 A HA 0.410 4.731 4.320 0.001 0.000 0.235 152 A C 1.459 179.053 177.584 0.017 0.000 1.065 152 A CA 0.902 52.956 52.037 0.028 0.000 0.764 152 A CB -1.449 17.563 19.000 0.020 0.000 1.002 152 A HN 0.903 nan 8.150 nan 0.000 0.502 153 G N 1.026 109.828 108.800 0.004 0.000 2.176 153 G HA2 -0.178 3.783 3.960 0.001 0.000 0.232 153 G HA3 -0.178 3.783 3.960 0.001 0.000 0.232 153 G C 0.365 175.254 174.900 -0.019 0.000 0.986 153 G CA 0.347 45.443 45.100 -0.007 0.000 0.643 153 G HN 1.231 nan 8.290 nan 0.000 0.522 154 T N 1.292 115.832 114.554 -0.023 0.000 2.794 154 T HA 0.466 4.816 4.350 0.001 0.000 0.296 154 T C 0.552 175.187 174.700 -0.107 0.000 0.949 154 T CA -0.229 61.838 62.100 -0.055 0.000 1.101 154 T CB 1.503 70.338 68.868 -0.055 0.000 0.905 154 T HN 0.467 nan 8.240 nan 0.000 0.516 155 R N 3.550 123.976 120.500 -0.122 0.000 2.296 155 R HA 0.262 4.603 4.340 0.001 0.000 0.323 155 R C -0.385 175.759 176.300 -0.261 0.000 1.067 155 R CA -0.385 55.615 56.100 -0.167 0.000 0.946 155 R CB 0.003 30.216 30.300 -0.145 0.000 0.991 155 R HN 0.578 nan 8.270 nan 0.000 0.448 156 L N 3.637 124.680 121.223 -0.300 0.000 2.371 156 L HA 0.378 4.718 4.340 0.001 0.000 0.272 156 L C 0.498 177.010 176.870 -0.597 0.000 1.124 156 L CA -0.049 54.564 54.840 -0.380 0.000 0.816 156 L CB 1.559 43.448 42.059 -0.283 0.000 1.129 156 L HN 0.707 nan 8.230 nan 0.000 0.448 157 T N -0.654 113.576 114.554 -0.539 0.000 2.739 157 T HA 0.142 4.492 4.350 0.001 0.000 0.303 157 T C 0.768 175.355 174.700 -0.189 0.000 1.389 157 T CA -0.451 61.277 62.100 -0.621 0.000 1.001 157 T CB 1.767 70.392 68.868 -0.405 0.000 1.436 157 T HN 0.637 nan 8.240 nan 0.000 0.500 158 T N 1.239 115.837 114.554 0.073 0.000 2.977 158 T HA 0.008 4.359 4.350 0.001 0.000 0.271 158 T C 1.978 176.697 174.700 0.031 0.000 1.105 158 T CA 1.125 63.290 62.100 0.108 0.000 1.116 158 T CB -0.267 68.703 68.868 0.169 0.000 0.878 158 T HN 0.614 nan 8.240 nan 0.000 0.509 159 A N 1.647 124.461 122.820 -0.010 0.000 1.929 159 A HA -0.037 4.284 4.320 0.001 0.000 0.216 159 A C 2.173 179.742 177.584 -0.025 0.000 1.176 159 A CA 1.220 53.254 52.037 -0.004 0.000 0.628 159 A CB -0.198 18.796 19.000 -0.009 0.000 0.816 159 A HN 0.442 nan 8.150 nan 0.000 0.444 160 E N -0.411 119.690 120.200 -0.166 0.000 2.244 160 E HA 0.192 4.542 4.350 0.001 0.000 0.196 160 E C 1.758 178.246 176.600 -0.188 0.000 0.939 160 E CA 0.212 56.401 56.400 -0.352 0.000 0.884 160 E CB -0.217 28.893 29.700 -0.983 0.000 0.850 160 E HN 0.502 nan 8.360 nan 0.000 0.481 161 L N 0.977 122.118 121.223 -0.137 0.000 2.141 161 L HA -0.059 4.282 4.340 0.001 0.000 0.209 161 L C -0.763 176.115 176.870 0.013 0.000 1.094 161 L CA 1.075 55.880 54.840 -0.058 0.000 0.763 161 L CB -1.012 41.026 42.059 -0.034 0.000 0.908 161 L HN 0.130 nan 8.230 nan 0.000 0.437 162 P HA -0.093 nan 4.420 nan 0.000 0.221 162 P C 1.874 179.217 177.300 0.071 0.000 1.150 162 P CA 0.870 64.000 63.100 0.050 0.000 0.800 162 P CB 0.138 31.866 31.700 0.048 0.000 0.787 163 V N -0.215 119.765 119.914 0.110 0.000 2.295 163 V HA -0.239 3.882 4.120 0.001 0.000 0.246 163 V C 2.279 178.463 176.094 0.150 0.000 1.049 163 V CA 1.683 64.075 62.300 0.153 0.000 1.024 163 V CB -1.115 30.878 31.823 0.284 0.000 0.648 163 V HN 0.046 nan 8.190 nan 0.000 0.447 164 I N 0.681 121.359 120.570 0.181 0.000 2.264 164 I HA -0.273 3.898 4.170 0.001 0.000 0.248 164 I C 2.567 178.731 176.117 0.078 0.000 1.111 164 I CA 1.643 63.025 61.300 0.136 0.000 1.382 164 I CB -0.522 37.545 38.000 0.112 0.000 1.060 164 I HN 0.288 nan 8.210 nan 0.000 0.418 165 A N 0.288 123.145 122.820 0.063 0.000 1.968 165 A HA -0.167 4.154 4.320 0.001 0.000 0.217 165 A C 2.462 180.073 177.584 0.044 0.000 1.169 165 A CA 1.650 53.715 52.037 0.046 0.000 0.638 165 A CB -0.696 18.328 19.000 0.040 0.000 0.812 165 A HN 0.513 nan 8.150 nan 0.000 0.446 166 S N 0.127 115.856 115.700 0.049 0.000 2.423 166 S HA -0.024 4.447 4.470 0.001 0.000 0.231 166 S C 1.605 176.227 174.600 0.036 0.000 1.014 166 S CA 1.163 59.388 58.200 0.041 0.000 0.965 166 S CB -0.635 62.589 63.200 0.040 0.000 0.785 166 S HN 0.465 nan 8.310 nan 0.000 0.495 167 L N 0.929 122.176 121.223 0.040 0.000 2.552 167 L HA 0.236 4.576 4.340 0.001 0.000 0.227 167 L C 1.990 178.878 176.870 0.031 0.000 1.146 167 L CA 0.512 55.371 54.840 0.032 0.000 0.858 167 L CB -1.003 41.076 42.059 0.033 0.000 0.969 167 L HN 0.646 nan 8.230 nan 0.000 0.451 168 G N 0.637 109.457 108.800 0.033 0.000 2.157 168 G HA2 -0.254 3.707 3.960 0.001 0.000 0.239 168 G HA3 -0.254 3.707 3.960 0.001 0.000 0.239 168 G C 0.221 175.138 174.900 0.028 0.000 0.982 168 G CA -0.362 44.755 45.100 0.029 0.000 0.650 168 G HN 0.277 nan 8.290 nan 0.000 0.527 169 I N 1.218 121.808 120.570 0.033 0.000 2.352 169 I HA 0.465 4.635 4.170 0.001 0.000 0.290 169 I C 1.581 177.716 176.117 0.029 0.000 1.036 169 I CA 0.094 61.413 61.300 0.031 0.000 1.336 169 I CB 1.458 39.480 38.000 0.038 0.000 1.407 169 I HN 0.130 nan 8.210 nan 0.000 0.497 170 A N 6.161 128.995 122.820 0.024 0.000 1.984 170 A HA 0.090 4.411 4.320 0.001 0.000 0.214 170 A C 0.655 178.252 177.584 0.021 0.000 1.173 170 A CA 0.705 52.755 52.037 0.022 0.000 0.673 170 A CB 0.094 19.105 19.000 0.019 0.000 0.830 170 A HN 0.785 nan 8.150 nan 0.000 0.453 171 E N -0.550 119.662 120.200 0.020 0.000 2.367 171 E HA 0.556 4.906 4.350 0.001 0.000 0.273 171 E C -1.347 175.264 176.600 0.018 0.000 0.903 171 E CA -0.957 55.453 56.400 0.017 0.000 0.764 171 E CB 2.109 31.818 29.700 0.015 0.000 1.252 171 E HN 0.257 nan 8.360 nan 0.000 0.446 172 V N -2.538 117.384 119.914 0.014 0.000 3.007 172 V HA 0.635 4.756 4.120 0.001 0.000 0.311 172 V C -2.832 173.267 176.094 0.009 0.000 1.120 172 V CA -2.735 59.573 62.300 0.014 0.000 0.980 172 V CB 1.910 33.740 31.823 0.011 0.000 1.033 172 V HN 0.570 nan 8.190 nan 0.000 0.429 173 P HA 0.435 nan 4.420 nan 0.000 0.287 173 P C -0.573 176.729 177.300 0.004 0.000 1.281 173 P CA -0.066 63.040 63.100 0.009 0.000 0.781 173 P CB 1.494 33.201 31.700 0.012 0.000 0.903 174 V N 2.040 121.955 119.914 0.001 0.000 3.001 174 V HA 0.497 4.618 4.120 0.001 0.000 0.314 174 V C 0.212 176.307 176.094 0.001 0.000 1.099 174 V CA -1.372 60.925 62.300 -0.004 0.000 0.989 174 V CB 1.784 33.600 31.823 -0.012 0.000 1.040 174 V HN 0.218 nan 8.190 nan 0.000 0.434 175 I N 2.558 123.128 120.570 -0.000 0.000 2.752 175 I HA 0.208 4.379 4.170 0.001 0.000 0.287 175 I C 1.186 177.308 176.117 0.009 0.000 1.188 175 I CA 0.300 61.603 61.300 0.006 0.000 1.427 175 I CB 0.123 38.126 38.000 0.005 0.000 1.365 175 I HN 1.002 nan 8.210 nan 0.000 0.585 176 R N 5.011 125.519 120.500 0.014 0.000 2.738 176 R HA 0.203 4.544 4.340 0.001 0.000 0.268 176 R C -0.357 175.954 176.300 0.017 0.000 1.062 176 R CA -0.550 55.559 56.100 0.016 0.000 1.158 176 R CB 0.328 30.639 30.300 0.019 0.000 1.046 176 R HN 0.399 nan 8.270 nan 0.000 0.493 177 K N 1.196 121.607 120.400 0.018 0.000 2.401 177 K HA 0.082 4.402 4.320 0.001 0.000 0.278 177 K C -0.370 176.244 176.600 0.025 0.000 1.018 177 K CA -0.473 55.826 56.287 0.019 0.000 0.981 177 K CB 0.957 33.468 32.500 0.019 0.000 0.933 177 K HN 0.293 nan 8.250 nan 0.000 0.477 178 V N 4.220 124.150 119.914 0.027 0.000 2.557 178 V HA -0.087 4.033 4.120 0.001 0.000 0.301 178 V C 0.639 176.753 176.094 0.032 0.000 1.026 178 V CA 0.442 62.765 62.300 0.038 0.000 1.137 178 V CB -0.237 31.610 31.823 0.040 0.000 0.917 178 V HN 0.643 nan 8.190 nan 0.000 0.484 179 R N 3.779 124.301 120.500 0.037 0.000 2.297 179 R HA 0.668 5.009 4.340 0.001 0.000 0.308 179 R C -1.112 175.208 176.300 0.034 0.000 1.029 179 R CA -0.538 55.578 56.100 0.027 0.000 0.929 179 R CB 1.541 31.858 30.300 0.028 0.000 1.046 179 R HN 0.525 nan 8.270 nan 0.000 0.461 180 V N 1.950 121.871 119.914 0.012 0.000 2.638 180 V HA 0.560 4.681 4.120 0.001 0.000 0.306 180 V C -0.275 175.804 176.094 -0.024 0.000 1.052 180 V CA -0.967 61.338 62.300 0.009 0.000 0.885 180 V CB 1.808 33.634 31.823 0.006 0.000 0.999 180 V HN 0.931 nan 8.190 nan 0.000 0.424 181 A N 5.131 127.947 122.820 -0.008 0.000 2.312 181 A HA 0.936 5.256 4.320 0.001 0.000 0.328 181 A C -0.910 176.632 177.584 -0.069 0.000 1.158 181 A CA -0.599 51.433 52.037 -0.008 0.000 0.821 181 A CB 1.298 20.329 19.000 0.052 0.000 1.170 181 A HN 0.830 nan 8.150 nan 0.000 0.490 182 L N 2.711 123.898 121.223 -0.061 0.000 2.464 182 L HA 0.781 5.122 4.340 0.001 0.000 0.266 182 L C -1.827 175.038 176.870 -0.008 0.000 0.965 182 L CA -0.574 54.185 54.840 -0.134 0.000 0.833 182 L CB 1.711 43.698 42.059 -0.120 0.000 1.296 182 L HN 0.937 nan 8.230 nan 0.000 0.405 183 F N 1.590 121.505 119.950 -0.057 0.000 2.711 183 F HA 0.808 5.335 4.527 0.001 0.000 0.313 183 F C -0.761 175.018 175.800 -0.035 0.000 1.141 183 F CA -0.760 57.210 58.000 -0.051 0.000 0.941 183 F CB 1.387 40.338 39.000 -0.082 0.000 1.349 183 F HN 0.396 nan 8.300 nan 0.000 0.464 184 S N -0.085 115.819 115.700 0.341 0.000 2.709 184 S HA 0.910 5.381 4.470 0.001 0.000 0.302 184 S C -1.019 173.729 174.600 0.247 0.000 1.127 184 S CA -0.425 57.921 58.200 0.243 0.000 0.905 184 S CB 1.913 65.182 63.200 0.115 0.000 1.151 184 S HN 1.239 nan 8.310 nan 0.000 0.510 185 T N -1.092 113.564 114.554 0.171 0.000 2.885 185 T HA 0.691 5.042 4.350 0.001 0.000 0.322 185 T C -0.813 173.943 174.700 0.094 0.000 1.387 185 T CA 0.390 62.562 62.100 0.120 0.000 1.041 185 T CB 0.996 69.942 68.868 0.130 0.000 1.287 185 T HN 2.276 nan 8.240 nan 0.000 0.491 186 G N 2.865 111.714 108.800 0.081 0.000 2.397 186 G HA2 0.189 4.149 3.960 0.001 0.000 0.453 186 G HA3 0.189 4.149 3.960 0.001 0.000 0.453 186 G C -0.026 174.905 174.900 0.052 0.000 1.579 186 G CA -0.154 44.989 45.100 0.072 0.000 0.906 186 G HN 0.634 nan 8.290 nan 0.000 0.675 187 D N 0.705 121.135 120.400 0.050 0.000 2.133 187 D HA -0.134 4.507 4.640 0.001 0.000 0.195 187 D C 2.583 178.888 176.300 0.010 0.000 0.997 187 D CA 2.017 56.035 54.000 0.029 0.000 0.840 187 D CB 0.162 40.980 40.800 0.030 0.000 0.947 187 D HN 0.625 nan 8.370 nan 0.000 0.452 188 Q N 0.057 119.862 119.800 0.008 0.000 2.170 188 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 188 Q C 0.695 176.674 176.000 -0.034 0.000 0.976 188 Q CA 0.496 56.290 55.803 -0.015 0.000 0.858 188 Q CB -0.417 28.316 28.738 -0.009 0.000 0.907 188 Q HN 0.307 nan 8.270 nan 0.000 0.433 189 L N 1.786 123.003 121.223 -0.010 0.000 2.418 189 L HA 0.145 4.486 4.340 0.001 0.000 0.274 189 L C 0.057 176.915 176.870 -0.019 0.000 1.135 189 L CA -0.427 54.408 54.840 -0.009 0.000 0.870 189 L CB 0.299 42.373 42.059 0.026 0.000 1.154 189 L HN 0.143 nan 8.230 nan 0.000 0.462 190 Q N 2.773 122.541 119.800 -0.054 0.000 2.306 190 Q HA 0.545 4.886 4.340 0.001 0.000 0.265 190 Q C -0.866 175.208 176.000 0.124 0.000 1.022 190 Q CA -0.499 55.291 55.803 -0.023 0.000 0.853 190 Q CB 1.940 30.578 28.738 -0.167 0.000 1.327 190 Q HN 0.463 nan 8.270 nan 0.000 0.449 191 L N 4.607 125.907 121.223 0.129 0.000 2.436 191 L HA 0.440 4.781 4.340 0.001 0.000 0.265 191 L C -1.887 175.121 176.870 0.231 0.000 1.168 191 L CA -1.717 53.210 54.840 0.144 0.000 0.815 191 L CB 0.731 42.835 42.059 0.076 0.000 1.109 191 L HN 0.609 nan 8.230 nan 0.000 0.462 192 P HA 0.208 nan 4.420 nan 0.000 0.287 192 P C 0.347 177.622 177.300 -0.043 0.000 1.307 192 P CA 0.096 63.161 63.100 -0.057 0.000 0.777 192 P CB 1.393 32.996 31.700 -0.162 0.000 0.883 193 G N 2.694 111.489 108.800 -0.010 0.000 2.421 193 G HA2 -0.132 3.829 3.960 0.001 0.000 0.188 193 G HA3 -0.132 3.829 3.960 0.001 0.000 0.188 193 G C 0.042 174.985 174.900 0.071 0.000 1.001 193 G CA -0.410 44.697 45.100 0.010 0.000 0.693 193 G HN 0.535 nan 8.290 nan 0.000 0.479 194 Q N 0.666 120.551 119.800 0.142 0.000 2.171 194 Q HA 0.601 4.941 4.340 0.001 0.000 0.217 194 Q C -2.540 173.562 176.000 0.170 0.000 0.995 194 Q CA -1.596 54.281 55.803 0.123 0.000 0.979 194 Q CB 1.325 30.121 28.738 0.097 0.000 1.152 194 Q HN 0.287 nan 8.270 nan 0.000 0.525 195 P HA 0.269 nan 4.420 nan 0.000 0.292 195 P C -1.298 176.000 177.300 -0.005 0.000 1.300 195 P CA -0.769 62.379 63.100 0.079 0.000 0.900 195 P CB 0.761 32.489 31.700 0.047 0.000 1.139 196 L N 2.129 123.328 121.223 -0.041 0.000 2.363 196 L HA 0.371 4.711 4.340 0.001 0.000 0.286 196 L C 1.262 178.073 176.870 -0.098 0.000 1.106 196 L CA 0.472 55.214 54.840 -0.163 0.000 0.859 196 L CB -0.472 41.467 42.059 -0.199 0.000 1.223 196 L HN 0.608 nan 8.230 nan 0.000 0.446 197 G N 3.025 111.768 108.800 -0.095 0.000 2.335 197 G HA2 -0.112 3.848 3.960 0.001 0.000 0.285 197 G HA3 -0.112 3.848 3.960 0.001 0.000 0.285 197 G C 0.597 175.468 174.900 -0.048 0.000 1.448 197 G CA 0.183 45.248 45.100 -0.057 0.000 1.070 197 G HN 0.634 nan 8.290 nan 0.000 0.564 198 D N -0.179 120.200 120.400 -0.034 0.000 2.248 198 D HA -0.000 4.640 4.640 0.001 0.000 0.245 198 D C 1.679 177.963 176.300 -0.026 0.000 1.217 198 D CA 2.172 56.159 54.000 -0.023 0.000 1.039 198 D CB -0.474 40.317 40.800 -0.016 0.000 1.615 198 D HN 0.519 nan 8.370 nan 0.000 0.568 199 G N -0.098 108.687 108.800 -0.025 0.000 3.205 199 G HA2 0.426 4.387 3.960 0.001 0.000 0.343 199 G HA3 0.426 4.387 3.960 0.001 0.000 0.343 199 G C -0.924 173.955 174.900 -0.036 0.000 1.305 199 G CA -0.364 44.722 45.100 -0.023 0.000 1.120 199 G HN 0.107 nan 8.290 nan 0.000 0.472 200 Q N 0.555 120.317 119.800 -0.064 0.000 2.397 200 Q HA 0.660 5.001 4.340 0.001 0.000 0.275 200 Q C -0.846 175.063 176.000 -0.151 0.000 1.090 200 Q CA -0.797 54.943 55.803 -0.104 0.000 0.809 200 Q CB 3.075 31.732 28.738 -0.136 0.000 1.362 200 Q HN 0.632 nan 8.270 nan 0.000 0.431 201 I N -2.746 117.727 120.570 -0.162 0.000 3.074 201 I HA 0.455 4.625 4.170 0.001 0.000 0.310 201 I C -1.163 174.826 176.117 -0.214 0.000 1.153 201 I CA -1.220 59.972 61.300 -0.180 0.000 0.993 201 I CB 1.189 39.165 38.000 -0.040 0.000 1.237 201 I HN 0.428 nan 8.210 nan 0.000 0.443 202 Y N 0.858 121.155 120.300 -0.004 0.000 2.377 202 Y HA 0.219 4.770 4.550 0.001 0.000 0.330 202 Y C 0.430 176.317 175.900 -0.021 0.000 1.108 202 Y CA -0.013 58.079 58.100 -0.013 0.000 1.308 202 Y CB 0.394 38.841 38.460 -0.021 0.000 1.216 202 Y HN 0.534 nan 8.280 nan 0.000 0.518 203 D N 2.049 122.533 120.400 0.141 0.000 2.426 203 D HA -0.037 4.603 4.640 0.001 0.000 0.261 203 D C 0.805 177.126 176.300 0.035 0.000 1.245 203 D CA 0.567 54.609 54.000 0.070 0.000 0.917 203 D CB 0.703 41.539 40.800 0.061 0.000 1.123 203 D HN 0.736 nan 8.370 nan 0.000 0.508 204 T N 0.250 114.797 114.554 -0.012 0.000 3.026 204 T HA 0.016 4.367 4.350 0.001 0.000 0.245 204 T C 1.508 176.138 174.700 -0.117 0.000 1.004 204 T CA -0.289 61.760 62.100 -0.086 0.000 1.069 204 T CB -0.052 68.729 68.868 -0.145 0.000 1.005 204 T HN 0.122 nan 8.240 nan 0.000 0.472 205 N N 1.759 120.409 118.700 -0.083 0.000 2.120 205 N HA 0.002 4.743 4.740 0.001 0.000 0.188 205 N C 1.904 177.362 175.510 -0.086 0.000 1.024 205 N CA 1.088 54.088 53.050 -0.083 0.000 0.852 205 N CB -0.390 38.078 38.487 -0.031 0.000 1.003 205 N HN 0.407 nan 8.380 nan 0.000 0.424 206 R N 0.566 121.036 120.500 -0.050 0.000 2.096 206 R HA -0.004 4.337 4.340 0.001 0.000 0.235 206 R C 2.140 178.424 176.300 -0.026 0.000 1.127 206 R CA 0.707 56.788 56.100 -0.032 0.000 0.968 206 R CB -0.306 30.002 30.300 0.012 0.000 0.861 206 R HN 0.225 nan 8.270 nan 0.000 0.440 207 L N 0.051 121.241 121.223 -0.055 0.000 2.017 207 L HA -0.148 4.193 4.340 0.001 0.000 0.208 207 L C 2.422 179.230 176.870 -0.103 0.000 1.073 207 L CA 1.613 56.405 54.840 -0.081 0.000 0.745 207 L CB -0.539 41.453 42.059 -0.112 0.000 0.894 207 L HN 0.330 nan 8.230 nan 0.000 0.432 208 A N -0.769 121.964 122.820 -0.144 0.000 1.908 208 A HA -0.186 4.135 4.320 0.001 0.000 0.218 208 A C 2.178 179.619 177.584 -0.238 0.000 1.181 208 A CA 1.999 53.932 52.037 -0.174 0.000 0.627 208 A CB -0.834 18.069 19.000 -0.162 0.000 0.818 208 A HN 0.323 nan 8.150 nan 0.000 0.445 209 V N -0.610 119.138 119.914 -0.278 0.000 2.307 209 V HA -0.223 3.897 4.120 0.001 0.000 0.245 209 V C 2.543 178.474 176.094 -0.271 0.000 1.045 209 V CA 2.070 64.094 62.300 -0.461 0.000 1.024 209 V CB -0.969 30.616 31.823 -0.397 0.000 0.651 209 V HN 0.765 nan 8.190 nan 0.000 0.449 210 H N 0.336 119.278 119.070 -0.215 0.000 2.352 210 H HA -0.129 4.428 4.556 0.001 0.000 0.299 210 H C 2.162 177.411 175.328 -0.131 0.000 1.097 210 H CA 2.038 58.002 56.048 -0.140 0.000 1.311 210 H CB -0.222 29.480 29.762 -0.099 0.000 1.377 210 H HN 0.334 nan 8.280 nan 0.000 0.504 211 L N -0.438 120.816 121.223 0.051 0.000 2.046 211 L HA -0.195 4.146 4.340 0.001 0.000 0.208 211 L C 3.013 179.849 176.870 -0.057 0.000 1.077 211 L CA 1.192 56.019 54.840 -0.021 0.000 0.747 211 L CB -0.371 41.625 42.059 -0.105 0.000 0.896 211 L HN 0.246 nan 8.230 nan 0.000 0.432 212 M N -0.613 118.907 119.600 -0.134 0.000 2.132 212 M HA -0.202 4.278 4.480 0.001 0.000 0.263 212 M C 2.325 178.630 176.300 0.009 0.000 1.065 212 M CA 1.709 56.949 55.300 -0.099 0.000 1.122 212 M CB -0.344 32.141 32.600 -0.191 0.000 1.365 212 M HN 0.223 nan 8.290 nan 0.000 0.411 213 L N -0.353 120.855 121.223 -0.025 0.000 2.079 213 L HA -0.229 4.112 4.340 0.001 0.000 0.210 213 L C 2.276 179.161 176.870 0.024 0.000 1.081 213 L CA 1.378 56.237 54.840 0.032 0.000 0.752 213 L CB -0.565 41.468 42.059 -0.044 0.000 0.896 213 L HN 0.352 nan 8.230 nan 0.000 0.433 214 E N -0.857 119.359 120.200 0.027 0.000 2.158 214 E HA -0.170 4.180 4.350 0.001 0.000 0.191 214 E C 2.238 178.857 176.600 0.032 0.000 0.982 214 E CA 0.465 56.890 56.400 0.041 0.000 0.823 214 E CB 0.266 30.017 29.700 0.086 0.000 0.766 214 E HN 0.342 nan 8.360 nan 0.000 0.468 215 Q N -0.184 119.629 119.800 0.022 0.000 2.311 215 Q HA -0.008 4.332 4.340 0.001 0.000 0.203 215 Q C 1.872 177.894 176.000 0.037 0.000 0.954 215 Q CA 0.630 56.444 55.803 0.018 0.000 0.885 215 Q CB 0.206 28.939 28.738 -0.008 0.000 0.963 215 Q HN 0.366 nan 8.270 nan 0.000 0.471 216 L N -0.692 120.557 121.223 0.044 0.000 2.599 216 L HA 0.072 4.413 4.340 0.001 0.000 0.230 216 L C 1.031 177.924 176.870 0.039 0.000 1.141 216 L CA 0.573 55.439 54.840 0.043 0.000 0.877 216 L CB -0.156 41.935 42.059 0.053 0.000 1.009 216 L HN 0.334 nan 8.230 nan 0.000 0.447 217 G N -1.073 107.752 108.800 0.042 0.000 2.141 217 G HA2 -0.240 3.721 3.960 0.001 0.000 0.231 217 G HA3 -0.240 3.721 3.960 0.001 0.000 0.231 217 G C 0.229 175.146 174.900 0.028 0.000 0.984 217 G CA -0.101 45.022 45.100 0.039 0.000 0.660 217 G HN 0.314 nan 8.290 nan 0.000 0.525 218 C N 0.219 119.534 119.300 0.024 0.000 2.443 218 C HA 0.632 5.093 4.460 0.001 0.000 0.369 218 C C 0.895 175.886 174.990 0.002 0.000 1.241 218 C CA -0.487 58.540 59.018 0.015 0.000 2.413 218 C CB 1.214 28.963 27.740 0.015 0.000 2.451 218 C HN 0.573 nan 8.230 nan 0.000 0.595 219 E N 0.579 120.779 120.200 -0.000 0.000 2.229 219 E HA 0.456 4.806 4.350 0.001 0.000 0.283 219 E C -1.094 175.481 176.600 -0.041 0.000 1.030 219 E CA -0.089 56.306 56.400 -0.009 0.000 0.836 219 E CB 0.740 30.442 29.700 0.004 0.000 1.068 219 E HN 0.477 nan 8.360 nan 0.000 0.401 220 V N 5.837 125.701 119.914 -0.083 0.000 2.459 220 V HA 0.371 4.492 4.120 0.001 0.000 0.295 220 V C -0.361 175.659 176.094 -0.124 0.000 1.029 220 V CA -0.717 61.471 62.300 -0.186 0.000 0.874 220 V CB 1.472 33.005 31.823 -0.483 0.000 0.985 220 V HN 0.557 nan 8.190 nan 0.000 0.438 221 I N 4.108 124.622 120.570 -0.094 0.000 2.428 221 I HA 0.335 4.506 4.170 0.001 0.000 0.279 221 I C 0.075 176.181 176.117 -0.018 0.000 1.040 221 I CA 0.099 61.382 61.300 -0.028 0.000 1.171 221 I CB 0.917 38.919 38.000 0.003 0.000 1.312 221 I HN 0.572 nan 8.210 nan 0.000 0.470 222 N N 4.824 123.529 118.700 0.009 0.000 2.422 222 N HA 0.273 5.013 4.740 0.001 0.000 0.264 222 N C 0.330 175.890 175.510 0.084 0.000 1.063 222 N CA -0.397 52.691 53.050 0.065 0.000 0.959 222 N CB 0.793 39.390 38.487 0.183 0.000 1.087 222 N HN 0.455 nan 8.380 nan 0.000 0.483 223 L N 3.171 124.460 121.223 0.110 0.000 2.667 223 L HA 0.405 4.745 4.340 0.001 0.000 0.232 223 L C 1.278 178.190 176.870 0.070 0.000 1.138 223 L CA 0.403 55.295 54.840 0.087 0.000 0.921 223 L CB -0.820 41.302 42.059 0.106 0.000 1.180 223 L HN 0.867 nan 8.230 nan 0.000 0.487 224 G N 0.156 109.011 108.800 0.092 0.000 2.598 224 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 224 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 224 G C -0.004 174.944 174.900 0.080 0.000 1.302 224 G CA -0.265 44.877 45.100 0.071 0.000 0.903 224 G HN 0.074 nan 8.290 nan 0.000 0.575 225 I N 1.371 121.972 120.570 0.052 0.000 2.325 225 I HA 0.279 4.450 4.170 0.001 0.000 0.291 225 I C 0.466 176.588 176.117 0.009 0.000 1.019 225 I CA -0.747 60.583 61.300 0.050 0.000 1.302 225 I CB 0.980 39.008 38.000 0.046 0.000 1.401 225 I HN 0.256 nan 8.210 nan 0.000 0.485 226 I N 6.664 127.223 120.570 -0.019 0.000 2.395 226 I HA 0.211 4.381 4.170 0.001 0.000 0.289 226 I C 0.732 176.838 176.117 -0.019 0.000 1.023 226 I CA -0.480 60.770 61.300 -0.083 0.000 1.350 226 I CB 0.582 38.439 38.000 -0.239 0.000 1.409 226 I HN 0.582 nan 8.210 nan 0.000 0.507 227 R N 3.167 123.658 120.500 -0.015 0.000 2.619 227 R HA -0.043 4.298 4.340 0.001 0.000 0.268 227 R C -0.366 175.960 176.300 0.042 0.000 0.990 227 R CA -0.355 55.751 56.100 0.010 0.000 1.092 227 R CB 0.083 30.383 30.300 -0.001 0.000 0.935 227 R HN 0.392 nan 8.270 nan 0.000 0.415 228 D N 1.833 122.269 120.400 0.059 0.000 2.498 228 D HA 0.055 4.696 4.640 0.001 0.000 0.229 228 D C -0.887 175.422 176.300 0.015 0.000 1.188 228 D CA 0.775 54.849 54.000 0.124 0.000 1.028 228 D CB -0.079 40.792 40.800 0.119 0.000 1.087 228 D HN 0.439 nan 8.370 nan 0.000 0.510 229 D N 2.591 122.972 120.400 -0.033 0.000 2.711 229 D HA 0.014 4.655 4.640 0.001 0.000 0.204 229 D C -2.282 173.894 176.300 -0.207 0.000 1.257 229 D CA -1.115 52.741 54.000 -0.239 0.000 0.808 229 D CB 2.135 42.876 40.800 -0.097 0.000 1.780 229 D HN -0.002 nan 8.370 nan 0.000 0.537 230 P HA -0.138 nan 4.420 nan 0.000 0.218 230 P C 1.184 178.380 177.300 -0.173 0.000 1.149 230 P CA 1.037 64.011 63.100 -0.210 0.000 0.817 230 P CB 0.278 31.755 31.700 -0.372 0.000 0.785 231 H N 0.200 119.253 119.070 -0.027 0.000 2.363 231 H HA 0.099 4.656 4.556 0.001 0.000 0.301 231 H C 2.110 177.434 175.328 -0.007 0.000 1.074 231 H CA 1.506 57.545 56.048 -0.015 0.000 1.354 231 H CB -0.911 28.832 29.762 -0.032 0.000 1.397 231 H HN 0.116 nan 8.280 nan 0.000 0.516 232 A N 1.072 123.937 122.820 0.076 0.000 1.969 232 A HA -0.059 4.262 4.320 0.001 0.000 0.218 232 A C 2.594 180.170 177.584 -0.015 0.000 1.169 232 A CA 0.715 52.765 52.037 0.021 0.000 0.635 232 A CB -0.674 18.326 19.000 0.000 0.000 0.810 232 A HN 0.311 nan 8.150 nan 0.000 0.445 233 L N -1.289 119.956 121.223 0.036 0.000 2.131 233 L HA -0.088 4.252 4.340 0.001 0.000 0.206 233 L C 2.766 179.724 176.870 0.146 0.000 1.087 233 L CA 1.069 55.939 54.840 0.050 0.000 0.767 233 L CB -0.241 41.944 42.059 0.210 0.000 0.917 233 L HN 0.360 nan 8.230 nan 0.000 0.441 234 R N -0.462 120.123 120.500 0.143 0.000 2.092 234 R HA -0.103 4.238 4.340 0.001 0.000 0.231 234 R C 2.287 178.661 176.300 0.123 0.000 1.119 234 R CA 1.325 57.515 56.100 0.151 0.000 0.970 234 R CB -0.367 29.990 30.300 0.095 0.000 0.864 234 R HN 0.374 nan 8.270 nan 0.000 0.440 235 A N 0.892 123.749 122.820 0.062 0.000 1.929 235 A HA -0.007 4.314 4.320 0.001 0.000 0.216 235 A C 2.314 179.891 177.584 -0.012 0.000 1.176 235 A CA 1.361 53.415 52.037 0.027 0.000 0.628 235 A CB -0.582 18.424 19.000 0.010 0.000 0.816 235 A HN 0.366 nan 8.150 nan 0.000 0.444 236 A N -1.063 121.693 122.820 -0.106 0.000 1.908 236 A HA -0.072 4.249 4.320 0.001 0.000 0.218 236 A C 1.988 179.469 177.584 -0.172 0.000 1.181 236 A CA 1.530 53.394 52.037 -0.289 0.000 0.627 236 A CB -0.746 17.823 19.000 -0.717 0.000 0.818 236 A HN 0.494 nan 8.150 nan 0.000 0.445 237 F N -0.536 119.376 119.950 -0.063 0.000 2.259 237 F HA -0.013 4.515 4.527 0.001 0.000 0.298 237 F C 2.058 177.882 175.800 0.040 0.000 1.088 237 F CA 1.113 59.157 58.000 0.073 0.000 1.358 237 F CB -0.106 38.909 39.000 0.025 0.000 1.040 237 F HN 0.117 nan 8.300 nan 0.000 0.505 238 I N -0.472 120.215 120.570 0.194 0.000 2.353 238 I HA -0.217 3.953 4.170 0.001 0.000 0.248 238 I C 2.403 178.567 176.117 0.079 0.000 1.119 238 I CA 1.136 62.501 61.300 0.108 0.000 1.417 238 I CB -0.323 37.715 38.000 0.064 0.000 1.078 238 I HN 0.135 nan 8.210 nan 0.000 0.421 239 E N 1.212 121.448 120.200 0.061 0.000 2.015 239 E HA -0.244 4.107 4.350 0.001 0.000 0.191 239 E C 2.344 178.985 176.600 0.068 0.000 0.991 239 E CA 1.323 57.749 56.400 0.043 0.000 0.802 239 E CB -0.067 29.642 29.700 0.016 0.000 0.759 239 E HN 0.442 nan 8.360 nan 0.000 0.447 240 A N 1.382 124.262 122.820 0.100 0.000 1.873 240 A HA -0.305 4.016 4.320 0.001 0.000 0.218 240 A C 1.943 179.597 177.584 0.117 0.000 1.193 240 A CA 2.373 54.490 52.037 0.133 0.000 0.629 240 A CB -1.039 18.097 19.000 0.227 0.000 0.826 240 A HN 0.508 nan 8.150 nan 0.000 0.447 241 D N -0.319 120.164 120.400 0.138 0.000 2.178 241 D HA -0.138 4.503 4.640 0.001 0.000 0.201 241 D C 1.974 178.305 176.300 0.052 0.000 0.980 241 D CA 1.805 55.866 54.000 0.101 0.000 0.842 241 D CB -0.071 40.792 40.800 0.104 0.000 0.948 241 D HN 0.494 nan 8.370 nan 0.000 0.472 242 S N -1.097 114.633 115.700 0.049 0.000 2.562 242 S HA -0.106 4.364 4.470 0.001 0.000 0.221 242 S C 1.415 176.031 174.600 0.026 0.000 0.975 242 S CA 0.457 58.674 58.200 0.028 0.000 0.918 242 S CB -0.265 62.950 63.200 0.025 0.000 0.772 242 S HN 0.619 nan 8.310 nan 0.000 0.531 243 Q N -0.310 119.511 119.800 0.035 0.000 2.093 243 Q HA 0.693 5.033 4.340 0.001 0.000 0.217 243 Q C 0.095 176.115 176.000 0.033 0.000 0.785 243 Q CA -0.210 55.611 55.803 0.030 0.000 1.038 243 Q CB 0.743 29.497 28.738 0.028 0.000 1.190 243 Q HN 0.442 nan 8.270 nan 0.000 0.468 244 A N 0.159 123.004 122.820 0.041 0.000 2.527 244 A HA 0.506 4.827 4.320 0.001 0.000 0.293 244 A C -0.670 176.947 177.584 0.055 0.000 1.117 244 A CA -0.524 51.542 52.037 0.048 0.000 0.723 244 A CB 1.392 20.426 19.000 0.056 0.000 1.313 244 A HN 0.126 nan 8.150 nan 0.000 0.411 245 D N -0.667 119.779 120.400 0.076 0.000 2.338 245 D HA 0.200 4.841 4.640 0.001 0.000 0.208 245 D C -0.000 176.406 176.300 0.177 0.000 0.997 245 D CA 1.229 55.296 54.000 0.112 0.000 0.880 245 D CB 0.757 41.636 40.800 0.132 0.000 0.980 245 D HN 0.205 nan 8.370 nan 0.000 0.509 246 V N 1.135 121.142 119.914 0.156 0.000 2.841 246 V HA 0.375 4.496 4.120 0.001 0.000 0.310 246 V C -0.373 175.791 176.094 0.116 0.000 1.090 246 V CA -0.851 61.561 62.300 0.187 0.000 0.930 246 V CB 3.094 35.025 31.823 0.179 0.000 1.014 246 V HN -0.275 nan 8.190 nan 0.000 0.425 247 V N 5.160 125.150 119.914 0.126 0.000 2.531 247 V HA 0.573 4.693 4.120 0.001 0.000 0.301 247 V C -0.597 175.450 176.094 -0.079 0.000 1.034 247 V CA -0.351 61.996 62.300 0.079 0.000 0.865 247 V CB 1.908 33.872 31.823 0.236 0.000 0.995 247 V HN 0.693 nan 8.190 nan 0.000 0.424 248 I N 3.690 124.107 120.570 -0.255 0.000 2.418 248 I HA 0.363 4.534 4.170 0.001 0.000 0.287 248 I C 0.133 175.913 176.117 -0.563 0.000 1.008 248 I CA -0.382 60.680 61.300 -0.397 0.000 1.104 248 I CB 2.159 40.042 38.000 -0.196 0.000 1.264 248 I HN 0.626 nan 8.210 nan 0.000 0.438 249 S N 3.894 119.259 115.700 -0.559 0.000 2.439 249 S HA 0.131 4.601 4.470 0.001 0.000 0.282 249 S C 1.054 175.524 174.600 -0.217 0.000 1.170 249 S CA -0.398 57.551 58.200 -0.418 0.000 1.054 249 S CB 0.903 64.090 63.200 -0.021 0.000 0.956 249 S HN 0.737 nan 8.310 nan 0.000 0.490 250 S N 3.230 118.835 115.700 -0.158 0.000 2.603 250 S HA 0.470 4.940 4.470 0.001 0.000 0.220 250 S C 0.844 175.442 174.600 -0.004 0.000 0.967 250 S CA -0.004 58.153 58.200 -0.071 0.000 0.920 250 S CB -0.609 62.548 63.200 -0.072 0.000 0.773 250 S HN 1.612 nan 8.310 nan 0.000 0.529 251 G N -1.615 107.200 108.800 0.025 0.000 2.308 251 G HA2 0.506 4.467 3.960 0.001 0.000 0.288 251 G HA3 0.506 4.467 3.960 0.001 0.000 0.288 251 G C 0.309 175.263 174.900 0.090 0.000 1.722 251 G CA -0.207 44.930 45.100 0.062 0.000 0.924 251 G HN 1.257 nan 8.290 nan 0.000 0.732 252 G N -1.092 107.761 108.800 0.089 0.000 2.217 252 G HA2 -0.053 3.907 3.960 0.001 0.000 0.246 252 G HA3 -0.053 3.907 3.960 0.001 0.000 0.246 252 G C 0.653 175.604 174.900 0.086 0.000 0.990 252 G CA 0.742 45.892 45.100 0.082 0.000 0.627 252 G HN 1.761 nan 8.290 nan 0.000 0.522 253 V N 1.626 121.626 119.914 0.143 0.000 2.732 253 V HA 0.593 4.714 4.120 0.001 0.000 0.297 253 V C 1.382 177.559 176.094 0.139 0.000 1.060 253 V CA 0.369 62.769 62.300 0.166 0.000 1.038 253 V CB 1.623 33.645 31.823 0.332 0.000 1.003 253 V HN 0.740 nan 8.190 nan 0.000 0.481 254 S N 2.831 118.585 115.700 0.091 0.000 2.560 254 S HA 0.105 4.576 4.470 0.001 0.000 0.284 254 S C 0.566 175.297 174.600 0.217 0.000 1.327 254 S CA -0.096 58.154 58.200 0.083 0.000 1.055 254 S CB 0.905 64.093 63.200 -0.020 0.000 0.868 254 S HN 0.911 nan 8.310 nan 0.000 0.506 255 V N 2.287 122.315 119.914 0.189 0.000 3.214 255 V HA 0.663 4.784 4.120 0.001 0.000 0.330 255 V C 1.217 177.486 176.094 0.292 0.000 1.403 255 V CA 0.345 62.818 62.300 0.288 0.000 1.143 255 V CB -0.656 31.288 31.823 0.202 0.000 1.098 255 V HN 1.105 nan 8.190 nan 0.000 0.463 256 G N 0.057 108.869 108.800 0.020 0.000 4.455 256 G HA2 -0.067 3.894 3.960 0.001 0.000 0.182 256 G HA3 -0.067 3.894 3.960 0.001 0.000 0.182 256 G C -0.115 174.664 174.900 -0.202 0.000 1.631 256 G CA -0.272 44.739 45.100 -0.148 0.000 0.878 256 G HN 0.436 nan 8.290 nan 0.000 0.295 257 E N 1.710 121.858 120.200 -0.088 0.000 2.529 257 E HA 0.397 4.747 4.350 0.001 0.000 0.259 257 E C 0.593 177.121 176.600 -0.120 0.000 0.966 257 E CA 0.252 56.607 56.400 -0.075 0.000 0.937 257 E CB 1.001 30.684 29.700 -0.029 0.000 0.923 257 E HN 0.638 nan 8.360 nan 0.000 0.468 258 A N 4.530 127.286 122.820 -0.106 0.000 2.454 258 A HA 0.256 4.576 4.320 0.001 0.000 0.260 258 A C -0.158 177.384 177.584 -0.070 0.000 1.106 258 A CA -0.147 51.826 52.037 -0.107 0.000 0.780 258 A CB 0.171 19.124 19.000 -0.079 0.000 1.044 258 A HN 0.686 nan 8.150 nan 0.000 0.498 259 D N 0.603 120.955 120.400 -0.079 0.000 2.738 259 D HA 0.060 4.701 4.640 0.001 0.000 0.308 259 D C 0.291 176.564 176.300 -0.046 0.000 1.311 259 D CA -0.023 53.951 54.000 -0.044 0.000 0.799 259 D CB -0.356 40.405 40.800 -0.065 0.000 1.332 259 D HN 0.458 nan 8.370 nan 0.000 0.441 260 Y N -0.619 119.665 120.300 -0.026 0.000 2.256 260 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 260 Y C 2.180 178.069 175.900 -0.019 0.000 1.155 260 Y CA 2.458 60.538 58.100 -0.034 0.000 1.203 260 Y CB -1.442 36.992 38.460 -0.044 0.000 0.980 260 Y HN 0.473 nan 8.280 nan 0.000 0.530 261 T N -1.405 112.697 114.554 -0.752 0.000 2.788 261 T HA -0.237 4.113 4.350 0.001 0.000 0.268 261 T C 1.816 176.428 174.700 -0.148 0.000 1.044 261 T CA 1.659 63.498 62.100 -0.434 0.000 1.139 261 T CB -0.479 68.152 68.868 -0.396 0.000 0.867 261 T HN 0.511 nan 8.240 nan 0.000 0.454 262 K N 1.254 121.574 120.400 -0.134 0.000 2.026 262 K HA -0.119 4.202 4.320 0.001 0.000 0.208 262 K C 2.538 179.102 176.600 -0.059 0.000 1.048 262 K CA 1.875 58.114 56.287 -0.080 0.000 0.929 262 K CB -0.538 31.854 32.500 -0.179 0.000 0.713 262 K HN 0.607 nan 8.250 nan 0.000 0.439 263 T N -1.383 113.136 114.554 -0.057 0.000 3.035 263 T HA -0.003 4.348 4.350 0.001 0.000 0.268 263 T C 1.812 176.478 174.700 -0.057 0.000 1.109 263 T CA 0.712 62.788 62.100 -0.042 0.000 1.119 263 T CB -0.176 68.680 68.868 -0.020 0.000 0.900 263 T HN 0.186 nan 8.240 nan 0.000 0.503 264 I N 0.128 120.657 120.570 -0.068 0.000 2.584 264 I HA 0.076 4.246 4.170 0.001 0.000 0.255 264 I C 2.407 178.355 176.117 -0.282 0.000 1.145 264 I CA 0.572 61.798 61.300 -0.123 0.000 1.462 264 I CB -0.137 37.833 38.000 -0.051 0.000 1.102 264 I HN 0.216 nan 8.210 nan 0.000 0.433 265 L N 0.376 121.424 121.223 -0.292 0.000 2.017 265 L HA -0.246 4.095 4.340 0.001 0.000 0.208 265 L C 2.395 179.103 176.870 -0.271 0.000 1.073 265 L CA 1.706 56.301 54.840 -0.409 0.000 0.745 265 L CB -0.421 41.502 42.059 -0.225 0.000 0.894 265 L HN 0.248 nan 8.230 nan 0.000 0.432 266 E N -0.604 119.526 120.200 -0.117 0.000 2.150 266 E HA -0.242 4.109 4.350 0.001 0.000 0.193 266 E C 2.017 178.554 176.600 -0.104 0.000 0.985 266 E CA 0.736 57.095 56.400 -0.069 0.000 0.814 266 E CB 0.056 29.755 29.700 -0.001 0.000 0.752 266 E HN 0.356 nan 8.360 nan 0.000 0.466 267 E N 0.427 120.555 120.200 -0.119 0.000 2.347 267 E HA -0.137 4.213 4.350 0.001 0.000 0.196 267 E C 1.568 178.078 176.600 -0.150 0.000 1.008 267 E CA 0.555 56.888 56.400 -0.111 0.000 0.852 267 E CB 0.254 29.901 29.700 -0.088 0.000 0.783 267 E HN 0.289 nan 8.360 nan 0.000 0.505 268 L N -0.729 120.356 121.223 -0.230 0.000 2.638 268 L HA 0.318 4.659 4.340 0.001 0.000 0.232 268 L C 0.992 177.707 176.870 -0.258 0.000 1.099 268 L CA 0.392 55.070 54.840 -0.270 0.000 0.883 268 L CB 0.935 42.730 42.059 -0.439 0.000 1.136 268 L HN 0.084 nan 8.230 nan 0.000 0.492 269 G N -0.838 107.813 108.800 -0.249 0.000 2.430 269 G HA2 0.124 4.085 3.960 0.001 0.000 0.300 269 G HA3 0.124 4.085 3.960 0.001 0.000 0.300 269 G C -1.324 173.464 174.900 -0.187 0.000 1.330 269 G CA -0.606 44.365 45.100 -0.214 0.000 0.813 269 G HN -0.182 nan 8.290 nan 0.000 0.487 270 E N 1.010 121.108 120.200 -0.170 0.000 1.858 270 E HA 0.219 4.570 4.350 0.001 0.000 0.267 270 E C -0.198 176.285 176.600 -0.195 0.000 1.215 270 E CA 0.139 56.457 56.400 -0.136 0.000 0.952 270 E CB 0.518 30.162 29.700 -0.093 0.000 1.058 270 E HN 0.201 nan 8.360 nan 0.000 0.407 271 I N 1.761 122.193 120.570 -0.230 0.000 2.474 271 I HA 0.417 4.588 4.170 0.001 0.000 0.294 271 I C 0.274 176.123 176.117 -0.447 0.000 1.005 271 I CA -1.017 60.045 61.300 -0.396 0.000 1.113 271 I CB 1.419 39.116 38.000 -0.504 0.000 1.289 271 I HN 0.206 nan 8.210 nan 0.000 0.436 272 A N 6.105 128.590 122.820 -0.558 0.000 2.340 272 A HA 0.863 5.184 4.320 0.001 0.000 0.331 272 A C -1.287 175.758 177.584 -0.899 0.000 1.140 272 A CA -0.362 51.367 52.037 -0.512 0.000 0.801 272 A CB 0.745 19.548 19.000 -0.329 0.000 1.234 272 A HN 0.447 nan 8.150 nan 0.000 0.469 273 F N 1.444 121.264 119.950 -0.215 0.000 2.449 273 F HA 0.551 5.079 4.527 0.001 0.000 0.342 273 F C -0.591 175.278 175.800 0.114 0.000 1.127 273 F CA -0.379 57.561 58.000 -0.101 0.000 0.975 273 F CB 1.453 40.454 39.000 0.001 0.000 1.146 273 F HN 0.494 nan 8.300 nan 0.000 0.444 274 W N 2.263 123.735 121.300 0.288 0.000 2.689 274 W HA 0.557 5.218 4.660 0.001 0.000 0.340 274 W C -0.732 175.913 176.519 0.211 0.000 1.060 274 W CA -1.679 55.806 57.345 0.233 0.000 1.218 274 W CB 1.903 31.509 29.460 0.243 0.000 1.410 274 W HN 0.276 nan 8.180 nan 0.000 0.528 275 K N 2.566 123.202 120.400 0.394 0.000 2.339 275 K HA 0.496 4.817 4.320 0.001 0.000 0.264 275 K C -0.848 175.856 176.600 0.173 0.000 0.986 275 K CA -0.849 55.588 56.287 0.250 0.000 0.866 275 K CB 1.673 34.285 32.500 0.187 0.000 1.103 275 K HN 0.022 nan 8.250 nan 0.000 0.441 276 L N 1.735 123.054 121.223 0.160 0.000 2.331 276 L HA 0.479 4.820 4.340 0.001 0.000 0.275 276 L C -0.027 176.886 176.870 0.071 0.000 1.022 276 L CA -0.394 54.500 54.840 0.090 0.000 0.812 276 L CB 1.692 43.809 42.059 0.097 0.000 1.257 276 L HN 0.757 nan 8.230 nan 0.000 0.435 277 A N 5.533 128.375 122.820 0.036 0.000 3.215 277 A HA 0.542 4.862 4.320 0.001 0.000 0.269 277 A C -0.142 177.471 177.584 0.050 0.000 1.517 277 A CA -0.247 51.811 52.037 0.034 0.000 1.221 277 A CB -1.091 17.913 19.000 0.006 0.000 1.160 277 A HN 0.583 nan 8.150 nan 0.000 0.620 278 I N -3.143 117.477 120.570 0.084 0.000 3.074 278 I HA 0.791 4.961 4.170 0.001 0.000 0.310 278 I C -1.031 175.164 176.117 0.130 0.000 1.153 278 I CA -1.292 60.086 61.300 0.130 0.000 0.993 278 I CB 2.443 40.560 38.000 0.195 0.000 1.237 278 I HN 0.098 nan 8.210 nan 0.000 0.443 279 K N 4.280 124.776 120.400 0.160 0.000 2.535 279 K HA 0.627 4.947 4.320 0.001 0.000 0.250 279 K C -3.000 173.716 176.600 0.194 0.000 0.948 279 K CA -1.449 54.925 56.287 0.144 0.000 0.796 279 K CB 2.759 35.319 32.500 0.099 0.000 1.216 279 K HN 0.423 nan 8.250 nan 0.000 0.432 280 P HA 0.514 nan 4.420 nan 0.000 0.280 280 P C -0.271 177.117 177.300 0.148 0.000 1.272 280 P CA 0.102 63.293 63.100 0.152 0.000 0.819 280 P CB 1.288 33.080 31.700 0.154 0.000 1.122 281 G N -0.523 108.362 108.800 0.142 0.000 2.384 281 G HA2 0.163 4.124 3.960 0.001 0.000 0.668 281 G HA3 0.163 4.124 3.960 0.001 0.000 0.668 281 G C -0.410 174.574 174.900 0.139 0.000 1.280 281 G CA 0.277 45.462 45.100 0.141 0.000 0.992 281 G HN 0.862 nan 8.290 nan 0.000 0.512 282 K N -1.814 118.679 120.400 0.155 0.000 2.619 282 K HA 0.078 4.399 4.320 0.001 0.000 0.218 282 K C -2.473 174.256 176.600 0.214 0.000 2.664 282 K CA 0.722 57.104 56.287 0.159 0.000 1.426 282 K CB -0.386 32.196 32.500 0.137 0.000 2.917 282 K HN 0.651 nan 8.250 nan 0.000 0.403 283 P HA 0.303 nan 4.420 nan 0.000 0.276 283 P C -1.118 176.410 177.300 0.381 0.000 1.244 283 P CA 0.175 63.446 63.100 0.284 0.000 0.801 283 P CB 0.643 32.476 31.700 0.223 0.000 1.006 284 F N 0.334 120.414 119.950 0.217 0.000 2.660 284 F HA 0.532 5.060 4.527 0.001 0.000 0.320 284 F C -1.971 173.894 175.800 0.107 0.000 1.099 284 F CA -0.465 57.638 58.000 0.172 0.000 1.061 284 F CB 0.875 39.995 39.000 0.201 0.000 1.300 284 F HN 0.514 nan 8.300 nan 0.000 0.479 285 A N 5.013 127.442 122.820 -0.651 0.000 2.340 285 A HA 0.916 5.236 4.320 0.001 0.000 0.331 285 A C -2.081 174.998 177.584 -0.842 0.000 1.140 285 A CA -0.559 51.117 52.037 -0.601 0.000 0.801 285 A CB 1.294 20.150 19.000 -0.240 0.000 1.234 285 A HN 1.067 nan 8.150 nan 0.000 0.469 286 F N 0.324 119.792 119.950 -0.803 0.000 2.688 286 F HA 0.659 5.187 4.527 0.001 0.000 0.308 286 F C -0.061 175.536 175.800 -0.339 0.000 1.117 286 F CA 0.560 58.232 58.000 -0.547 0.000 0.976 286 F CB 1.645 40.332 39.000 -0.522 0.000 1.291 286 F HN 1.450 nan 8.300 nan 0.000 0.439 287 G N 3.676 111.711 108.800 -1.276 0.000 2.321 287 G HA2 0.267 4.228 3.960 0.001 0.000 0.298 287 G HA3 0.267 4.228 3.960 0.001 0.000 0.298 287 G C -2.301 172.350 174.900 -0.414 0.000 1.385 287 G CA -1.162 43.530 45.100 -0.680 0.000 0.856 287 G HN 0.569 nan 8.290 nan 0.000 0.584 288 K N 0.389 120.612 120.400 -0.294 0.000 2.234 288 K HA 0.568 4.889 4.320 0.001 0.000 0.282 288 K C 0.284 176.700 176.600 -0.308 0.000 1.039 288 K CA -0.334 55.702 56.287 -0.418 0.000 0.928 288 K CB 1.116 33.324 32.500 -0.487 0.000 1.039 288 K HN 0.401 nan 8.250 nan 0.000 0.470 289 L N 0.661 121.715 121.223 -0.280 0.000 2.874 289 L HA 0.227 4.568 4.340 0.001 0.000 0.229 289 L C 1.711 178.444 176.870 -0.228 0.000 1.200 289 L CA -0.413 54.299 54.840 -0.213 0.000 0.976 289 L CB 0.424 42.416 42.059 -0.112 0.000 1.887 289 L HN 0.579 nan 8.230 nan 0.000 0.543 290 S N -0.656 114.947 115.700 -0.161 0.000 2.470 290 S HA 0.064 4.535 4.470 0.001 0.000 0.225 290 S C 0.713 175.223 174.600 -0.150 0.000 1.006 290 S CA 0.518 58.630 58.200 -0.145 0.000 0.934 290 S CB -0.112 63.031 63.200 -0.096 0.000 0.778 290 S HN 0.552 nan 8.310 nan 0.000 0.517 291 N N 1.031 119.643 118.700 -0.146 0.000 2.381 291 N HA 0.147 4.888 4.740 0.001 0.000 0.257 291 N C -1.170 174.253 175.510 -0.146 0.000 1.409 291 N CA 0.160 53.133 53.050 -0.129 0.000 0.836 291 N CB 1.256 39.706 38.487 -0.063 0.000 1.384 291 N HN 0.337 nan 8.380 nan 0.000 0.490 292 S N -0.935 114.617 115.700 -0.246 0.000 2.622 292 S HA 0.387 4.857 4.470 0.001 0.000 0.275 292 S C -1.617 172.789 174.600 -0.323 0.000 1.112 292 S CA -1.033 57.046 58.200 -0.202 0.000 0.837 292 S CB 0.931 64.124 63.200 -0.011 0.000 1.082 292 S HN 0.203 nan 8.310 nan 0.000 0.456 293 W N 1.129 122.441 121.300 0.021 0.000 2.283 293 W HA 0.719 5.379 4.660 0.001 0.000 0.341 293 W C -0.224 176.318 176.519 0.038 0.000 1.206 293 W CA -0.408 56.919 57.345 -0.030 0.000 1.294 293 W CB 0.591 30.070 29.460 0.031 0.000 1.154 293 W HN 0.625 nan 8.180 nan 0.000 0.613 294 F N 2.281 122.240 119.950 0.015 0.000 2.507 294 F HA 0.626 5.153 4.527 0.001 0.000 0.325 294 F C -0.855 174.924 175.800 -0.036 0.000 1.116 294 F CA -1.426 56.558 58.000 -0.028 0.000 0.930 294 F CB 0.728 39.673 39.000 -0.092 0.000 1.146 294 F HN 0.245 nan 8.300 nan 0.000 0.447 295 C N 3.859 122.655 119.300 -0.841 0.000 2.408 295 C HA 0.833 5.294 4.460 0.001 0.000 0.321 295 C C 0.389 174.572 174.990 -1.346 0.000 1.245 295 C CA -0.996 57.527 59.018 -0.826 0.000 1.523 295 C CB 0.746 28.396 27.740 -0.150 0.000 2.178 295 C HN 1.096 nan 8.230 nan 0.000 0.488 296 G N 2.777 110.919 108.800 -1.096 0.000 2.417 296 G HA2 0.645 4.606 3.960 0.001 0.000 0.320 296 G HA3 0.645 4.606 3.960 0.001 0.000 0.320 296 G C -0.851 173.897 174.900 -0.253 0.000 1.204 296 G CA -0.352 44.426 45.100 -0.537 0.000 0.923 296 G HN 0.711 nan 8.290 nan 0.000 0.466 297 L N 3.375 124.557 121.223 -0.067 0.000 2.360 297 L HA 0.474 4.815 4.340 0.001 0.000 0.271 297 L C -1.694 175.245 176.870 0.114 0.000 1.057 297 L CA -2.074 52.824 54.840 0.097 0.000 0.803 297 L CB 2.216 44.342 42.059 0.112 0.000 1.207 297 L HN 0.337 nan 8.230 nan 0.000 0.445 298 P HA 0.036 nan 4.420 nan 0.000 0.272 298 P C 0.407 177.778 177.300 0.118 0.000 1.240 298 P CA -0.242 62.943 63.100 0.142 0.000 0.791 298 P CB 0.755 32.553 31.700 0.163 0.000 0.978 299 G N 0.956 109.818 108.800 0.104 0.000 2.448 299 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 299 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 299 G C 0.744 175.702 174.900 0.097 0.000 1.135 299 G CA 0.205 45.358 45.100 0.089 0.000 0.784 299 G HN 0.623 nan 8.290 nan 0.000 0.543 300 N N 0.900 119.670 118.700 0.116 0.000 2.454 300 N HA 0.174 4.914 4.740 0.001 0.000 0.260 300 N C -1.319 174.287 175.510 0.160 0.000 1.218 300 N CA -1.081 52.049 53.050 0.134 0.000 0.904 300 N CB 1.578 40.152 38.487 0.146 0.000 1.065 300 N HN -0.132 nan 8.380 nan 0.000 0.462 301 P HA -0.152 nan 4.420 nan 0.000 0.215 301 P C 1.211 178.750 177.300 0.398 0.000 1.157 301 P CA 0.727 63.950 63.100 0.206 0.000 0.863 301 P CB 0.189 31.962 31.700 0.122 0.000 0.787 302 V N 0.112 120.303 119.914 0.462 0.000 2.287 302 V HA -0.261 3.859 4.120 0.001 0.000 0.248 302 V C 2.299 178.598 176.094 0.343 0.000 1.053 302 V CA 2.626 65.207 62.300 0.469 0.000 1.027 302 V CB -1.543 30.467 31.823 0.312 0.000 0.646 302 V HN 0.168 nan 8.190 nan 0.000 0.447 303 S N 0.410 116.262 115.700 0.253 0.000 2.402 303 S HA -0.065 4.406 4.470 0.001 0.000 0.229 303 S C 2.157 176.877 174.600 0.199 0.000 1.021 303 S CA 1.150 59.472 58.200 0.203 0.000 0.974 303 S CB -0.439 62.868 63.200 0.178 0.000 0.800 303 S HN 0.638 nan 8.310 nan 0.000 0.484 304 A N 1.502 124.446 122.820 0.207 0.000 1.930 304 A HA -0.050 4.271 4.320 0.001 0.000 0.217 304 A C 2.309 180.020 177.584 0.213 0.000 1.175 304 A CA 1.805 53.956 52.037 0.191 0.000 0.627 304 A CB -1.083 18.004 19.000 0.144 0.000 0.815 304 A HN 0.443 nan 8.150 nan 0.000 0.443 305 T N -0.071 114.621 114.554 0.229 0.000 2.896 305 T HA 0.011 4.362 4.350 0.001 0.000 0.263 305 T C 1.820 176.643 174.700 0.205 0.000 1.050 305 T CA 0.916 63.140 62.100 0.206 0.000 1.140 305 T CB -0.180 68.786 68.868 0.163 0.000 0.877 305 T HN 0.292 nan 8.240 nan 0.000 0.457 306 L N 1.205 122.540 121.223 0.186 0.000 2.056 306 L HA -0.066 4.275 4.340 0.001 0.000 0.207 306 L C 2.204 179.068 176.870 -0.011 0.000 1.078 306 L CA 1.847 56.731 54.840 0.073 0.000 0.749 306 L CB -1.311 40.794 42.059 0.076 0.000 0.901 306 L HN 0.253 nan 8.230 nan 0.000 0.433 307 T N -0.111 114.479 114.554 0.059 0.000 2.867 307 T HA -0.192 4.159 4.350 0.001 0.000 0.268 307 T C 1.533 176.243 174.700 0.018 0.000 1.057 307 T CA 1.490 63.588 62.100 -0.003 0.000 1.136 307 T CB -0.347 68.589 68.868 0.114 0.000 0.874 307 T HN 0.409 nan 8.240 nan 0.000 0.466 308 F N 0.602 120.569 119.950 0.029 0.000 2.128 308 F HA -0.037 4.491 4.527 0.001 0.000 0.295 308 F C 2.116 177.930 175.800 0.023 0.000 1.100 308 F CA 0.834 58.855 58.000 0.037 0.000 1.260 308 F CB -0.502 38.537 39.000 0.064 0.000 1.009 308 F HN 0.148 nan 8.300 nan 0.000 0.476 309 Y N 0.872 121.176 120.300 0.006 0.000 2.165 309 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 309 Y C 2.385 178.114 175.900 -0.285 0.000 1.155 309 Y CA 1.994 60.035 58.100 -0.099 0.000 1.164 309 Y CB -0.244 38.263 38.460 0.078 0.000 0.978 309 Y HN 0.115 nan 8.280 nan 0.000 0.513 310 Q N -0.574 119.155 119.800 -0.120 0.000 2.331 310 Q HA 0.044 4.384 4.340 0.001 0.000 0.203 310 Q C 1.916 177.720 176.000 -0.326 0.000 0.944 310 Q CA 1.063 56.700 55.803 -0.276 0.000 0.892 310 Q CB 0.454 28.888 28.738 -0.506 0.000 0.983 310 Q HN 0.549 nan 8.270 nan 0.000 0.482 311 L N -1.693 119.302 121.223 -0.381 0.000 2.586 311 L HA 0.076 4.417 4.340 0.001 0.000 0.204 311 L C 2.033 178.660 176.870 -0.405 0.000 1.053 311 L CA 0.177 54.758 54.840 -0.432 0.000 0.856 311 L CB 0.077 41.748 42.059 -0.646 0.000 1.192 311 L HN -0.146 nan 8.230 nan 0.000 0.484 312 V N -0.070 119.569 119.914 -0.458 0.000 2.407 312 V HA -0.226 3.895 4.120 0.001 0.000 0.245 312 V C 2.319 178.071 176.094 -0.570 0.000 1.041 312 V CA 1.669 63.703 62.300 -0.442 0.000 1.040 312 V CB -0.348 31.228 31.823 -0.411 0.000 0.671 312 V HN 0.448 nan 8.190 nan 0.000 0.455 313 Q N 0.456 119.763 119.800 -0.821 0.000 2.045 313 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 313 Q C -0.131 175.654 176.000 -0.359 0.000 0.991 313 Q CA 2.689 58.137 55.803 -0.591 0.000 0.851 313 Q CB -0.992 27.367 28.738 -0.632 0.000 0.911 313 Q HN 0.520 nan 8.270 nan 0.000 0.418 314 P HA -0.177 nan 4.420 nan 0.000 0.217 314 P C 1.492 178.668 177.300 -0.207 0.000 1.150 314 P CA 1.028 63.987 63.100 -0.235 0.000 0.832 314 P CB -0.204 31.362 31.700 -0.223 0.000 0.787 315 L N -0.645 120.440 121.223 -0.230 0.000 2.017 315 L HA -0.158 4.182 4.340 0.001 0.000 0.208 315 L C 2.520 179.302 176.870 -0.147 0.000 1.073 315 L CA 1.567 56.286 54.840 -0.202 0.000 0.745 315 L CB -0.845 41.092 42.059 -0.203 0.000 0.894 315 L HN -0.175 nan 8.230 nan 0.000 0.432 316 L N -0.162 120.981 121.223 -0.134 0.000 2.079 316 L HA -0.222 4.119 4.340 0.001 0.000 0.210 316 L C 2.812 179.638 176.870 -0.073 0.000 1.081 316 L CA 1.168 55.961 54.840 -0.078 0.000 0.752 316 L CB -0.951 41.068 42.059 -0.067 0.000 0.896 316 L HN 0.380 nan 8.230 nan 0.000 0.433 317 A N 0.132 122.890 122.820 -0.103 0.000 1.877 317 A HA -0.251 4.070 4.320 0.001 0.000 0.216 317 A C 2.416 179.959 177.584 -0.069 0.000 1.186 317 A CA 1.986 53.973 52.037 -0.084 0.000 0.620 317 A CB -0.446 18.494 19.000 -0.099 0.000 0.822 317 A HN 0.331 nan 8.150 nan 0.000 0.443 318 K N -0.375 119.975 120.400 -0.084 0.000 2.032 318 K HA -0.062 4.259 4.320 0.001 0.000 0.209 318 K C 1.901 178.474 176.600 -0.044 0.000 1.048 318 K CA 1.442 57.687 56.287 -0.070 0.000 0.927 318 K CB -0.337 32.106 32.500 -0.094 0.000 0.712 318 K HN 0.445 nan 8.250 nan 0.000 0.441 319 L N 1.063 122.261 121.223 -0.042 0.000 2.127 319 L HA -0.186 4.154 4.340 0.001 0.000 0.211 319 L C 2.453 179.330 176.870 0.012 0.000 1.089 319 L CA 1.570 56.411 54.840 0.002 0.000 0.757 319 L CB -0.465 41.608 42.059 0.024 0.000 0.899 319 L HN 0.399 nan 8.230 nan 0.000 0.434 320 S N -1.041 114.656 115.700 -0.005 0.000 2.447 320 S HA -0.015 4.456 4.470 0.001 0.000 0.233 320 S C 1.596 176.193 174.600 -0.004 0.000 1.006 320 S CA 0.790 58.989 58.200 -0.002 0.000 0.957 320 S CB 0.202 63.394 63.200 -0.014 0.000 0.773 320 S HN 0.580 nan 8.310 nan 0.000 0.507 321 G N 0.961 109.756 108.800 -0.009 0.000 2.201 321 G HA2 -0.232 3.728 3.960 0.001 0.000 0.212 321 G HA3 -0.232 3.728 3.960 0.001 0.000 0.212 321 G C -0.078 174.812 174.900 -0.017 0.000 0.994 321 G CA -0.117 44.978 45.100 -0.008 0.000 0.644 321 G HN 0.619 nan 8.290 nan 0.000 0.508 322 N N 1.776 120.459 118.700 -0.028 0.000 2.412 322 N HA 0.292 5.032 4.740 0.001 0.000 0.258 322 N C 1.354 176.845 175.510 -0.031 0.000 1.236 322 N CA 1.127 54.156 53.050 -0.035 0.000 0.882 322 N CB 0.886 39.346 38.487 -0.045 0.000 1.066 322 N HN 0.479 nan 8.380 nan 0.000 0.465 323 T N 0.624 115.162 114.554 -0.026 0.000 3.284 323 T HA 0.622 4.973 4.350 0.001 0.000 0.249 323 T C 0.046 174.731 174.700 -0.024 0.000 0.944 323 T CA -0.624 61.463 62.100 -0.022 0.000 0.919 323 T CB -0.387 68.475 68.868 -0.011 0.000 1.089 323 T HN 0.484 nan 8.240 nan 0.000 0.576 324 A N -0.048 122.752 122.820 -0.032 0.000 2.549 324 A HA 0.688 5.008 4.320 0.001 0.000 0.297 324 A C 0.631 178.191 177.584 -0.040 0.000 1.061 324 A CA -0.849 51.169 52.037 -0.031 0.000 0.690 324 A CB 1.165 20.148 19.000 -0.029 0.000 1.287 324 A HN 0.168 nan 8.150 nan 0.000 0.402 325 S N 0.719 116.398 115.700 -0.035 0.000 2.720 325 S HA 0.263 4.734 4.470 0.001 0.000 0.222 325 S C 1.374 175.943 174.600 -0.052 0.000 0.958 325 S CA 0.697 58.871 58.200 -0.043 0.000 0.943 325 S CB -0.449 62.732 63.200 -0.031 0.000 0.779 325 S HN 2.237 nan 8.310 nan 0.000 0.526 326 G N 1.516 110.285 108.800 -0.053 0.000 2.450 326 G HA2 -0.224 3.737 3.960 0.001 0.000 0.302 326 G HA3 -0.224 3.737 3.960 0.001 0.000 0.302 326 G C -0.394 174.446 174.900 -0.099 0.000 0.957 326 G CA 0.310 45.366 45.100 -0.073 0.000 1.005 326 G HN 0.426 nan 8.290 nan 0.000 0.514 327 L N -1.048 120.141 121.223 -0.057 0.000 2.703 327 L HA 0.477 4.818 4.340 0.001 0.000 0.257 327 L C -2.324 174.572 176.870 0.044 0.000 0.923 327 L CA -1.882 52.935 54.840 -0.038 0.000 0.936 327 L CB 1.716 43.743 42.059 -0.053 0.000 1.482 327 L HN -0.032 nan 8.230 nan 0.000 0.432 328 P HA 0.519 nan 4.420 nan 0.000 0.271 328 P C -0.819 176.553 177.300 0.120 0.000 1.216 328 P CA -0.301 62.881 63.100 0.136 0.000 0.776 328 P CB 0.732 32.559 31.700 0.211 0.000 0.881 329 A N 3.561 126.434 122.820 0.089 0.000 2.287 329 A HA 0.439 4.760 4.320 0.001 0.000 0.273 329 A C 0.432 178.066 177.584 0.083 0.000 1.091 329 A CA -0.395 51.684 52.037 0.070 0.000 0.817 329 A CB 0.382 19.409 19.000 0.046 0.000 1.069 329 A HN 0.509 nan 8.150 nan 0.000 0.492 330 R N -0.409 120.131 120.500 0.066 0.000 2.700 330 R HA 0.588 4.928 4.340 0.001 0.000 0.253 330 R C -0.771 175.559 176.300 0.050 0.000 1.091 330 R CA -0.619 55.522 56.100 0.069 0.000 1.104 330 R CB 0.931 31.269 30.300 0.063 0.000 1.202 330 R HN 0.895 nan 8.270 nan 0.000 0.532 331 Q N 0.182 120.013 119.800 0.051 0.000 2.353 331 Q HA 0.410 4.751 4.340 0.001 0.000 0.275 331 Q C -1.295 174.743 176.000 0.064 0.000 1.029 331 Q CA -0.996 54.834 55.803 0.046 0.000 0.848 331 Q CB 2.129 30.896 28.738 0.048 0.000 1.390 331 Q HN 0.396 nan 8.270 nan 0.000 0.401 332 R N 1.116 121.656 120.500 0.067 0.000 2.357 332 R HA 0.724 5.065 4.340 0.001 0.000 0.296 332 R C -1.136 175.316 176.300 0.253 0.000 1.052 332 R CA -0.275 55.900 56.100 0.125 0.000 0.988 332 R CB 1.470 31.779 30.300 0.016 0.000 1.025 332 R HN 0.543 nan 8.270 nan 0.000 0.469 333 V N 3.221 123.344 119.914 0.347 0.000 3.216 333 V HA 0.375 4.496 4.120 0.001 0.000 0.302 333 V C -0.914 175.227 176.094 0.077 0.000 1.286 333 V CA -0.932 61.523 62.300 0.259 0.000 1.048 333 V CB 2.649 34.534 31.823 0.105 0.000 1.081 333 V HN 0.747 nan 8.190 nan 0.000 0.442 334 R N 1.177 121.569 120.500 -0.181 0.000 2.312 334 R HA 0.526 4.867 4.340 0.001 0.000 0.311 334 R C -0.479 175.692 176.300 -0.216 0.000 1.004 334 R CA -0.452 55.410 56.100 -0.396 0.000 0.902 334 R CB 1.410 31.375 30.300 -0.559 0.000 1.073 334 R HN 0.821 nan 8.270 nan 0.000 0.457 335 T N 0.894 115.330 114.554 -0.198 0.000 2.853 335 T HA 0.119 4.469 4.350 0.001 0.000 0.298 335 T C 1.001 175.618 174.700 -0.139 0.000 0.978 335 T CA -0.501 61.516 62.100 -0.139 0.000 1.152 335 T CB 1.375 70.172 68.868 -0.118 0.000 0.914 335 T HN 0.669 nan 8.240 nan 0.000 0.539 336 A N 2.781 125.535 122.820 -0.110 0.000 2.411 336 A HA 0.521 4.842 4.320 0.001 0.000 0.251 336 A C 0.803 178.339 177.584 -0.080 0.000 1.317 336 A CA -0.466 51.514 52.037 -0.095 0.000 0.904 336 A CB 0.031 18.982 19.000 -0.081 0.000 0.993 336 A HN 0.637 nan 8.150 nan 0.000 0.504 337 S N -0.566 115.086 115.700 -0.081 0.000 2.543 337 S HA 0.387 4.857 4.470 0.001 0.000 0.271 337 S C -0.408 174.152 174.600 -0.067 0.000 1.148 337 S CA -0.743 57.416 58.200 -0.069 0.000 0.914 337 S CB 1.223 64.382 63.200 -0.067 0.000 1.096 337 S HN 0.557 nan 8.310 nan 0.000 0.471 338 R N 2.051 122.515 120.500 -0.059 0.000 2.522 338 R HA 0.262 4.603 4.340 0.001 0.000 0.284 338 R C -0.839 175.427 176.300 -0.056 0.000 1.032 338 R CA 0.375 56.442 56.100 -0.055 0.000 1.049 338 R CB 0.060 30.331 30.300 -0.048 0.000 0.956 338 R HN 0.446 nan 8.270 nan 0.000 0.422 339 L N 3.288 124.478 121.223 -0.054 0.000 2.333 339 L HA 0.411 4.752 4.340 0.001 0.000 0.280 339 L C -0.168 176.672 176.870 -0.049 0.000 1.004 339 L CA -0.906 53.902 54.840 -0.053 0.000 0.820 339 L CB 1.799 43.828 42.059 -0.051 0.000 1.247 339 L HN 0.347 nan 8.230 nan 0.000 0.416 340 K N 3.252 123.619 120.400 -0.054 0.000 2.276 340 K HA 0.467 4.788 4.320 0.001 0.000 0.283 340 K C -0.676 175.899 176.600 -0.041 0.000 1.044 340 K CA -0.266 55.990 56.287 -0.051 0.000 0.944 340 K CB 0.816 33.276 32.500 -0.068 0.000 1.012 340 K HN 0.487 nan 8.250 nan 0.000 0.472 341 K N 1.038 121.419 120.400 -0.032 0.000 2.598 341 K HA 0.313 4.634 4.320 0.001 0.000 0.271 341 K C -1.842 174.747 176.600 -0.019 0.000 0.947 341 K CA -0.461 55.811 56.287 -0.025 0.000 0.854 341 K CB 1.585 34.067 32.500 -0.030 0.000 1.401 341 K HN 0.407 nan 8.250 nan 0.000 0.415 342 T N 5.444 119.991 114.554 -0.012 0.000 2.833 342 T HA 0.490 4.840 4.350 0.001 0.000 0.297 342 T C -2.643 172.053 174.700 -0.007 0.000 1.015 342 T CA -1.270 60.827 62.100 -0.006 0.000 0.963 342 T CB 1.384 70.254 68.868 0.003 0.000 0.955 342 T HN 0.521 nan 8.240 nan 0.000 0.449 343 P HA 0.295 nan 4.420 nan 0.000 0.269 343 P C 0.977 178.274 177.300 -0.005 0.000 1.217 343 P CA 0.531 63.625 63.100 -0.010 0.000 0.783 343 P CB 0.629 32.323 31.700 -0.009 0.000 0.898 344 G N 1.090 109.886 108.800 -0.006 0.000 2.376 344 G HA2 -0.157 3.803 3.960 0.001 0.000 0.208 344 G HA3 -0.157 3.803 3.960 0.001 0.000 0.208 344 G C 0.147 175.048 174.900 0.001 0.000 1.032 344 G CA -0.410 44.690 45.100 0.000 0.000 0.641 344 G HN 0.630 nan 8.290 nan 0.000 0.503 345 R N -0.117 120.383 120.500 0.001 0.000 2.621 345 R HA 0.576 4.917 4.340 0.001 0.000 0.292 345 R C -0.967 175.322 176.300 -0.018 0.000 0.969 345 R CA -0.964 55.140 56.100 0.006 0.000 0.887 345 R CB 2.247 32.566 30.300 0.031 0.000 1.180 345 R HN 0.246 nan 8.270 nan 0.000 0.450 346 L N 3.001 124.207 121.223 -0.028 0.000 2.456 346 L HA 0.122 4.462 4.340 0.001 0.000 0.277 346 L C -0.589 176.211 176.870 -0.117 0.000 1.124 346 L CA 0.504 55.282 54.840 -0.103 0.000 0.880 346 L CB 0.122 42.122 42.059 -0.099 0.000 1.192 346 L HN 0.430 nan 8.230 nan 0.000 0.463 347 D N 4.735 125.025 120.400 -0.184 0.000 2.381 347 D HA 0.208 4.848 4.640 0.001 0.000 0.235 347 D C -0.958 175.230 176.300 -0.186 0.000 1.068 347 D CA -0.185 53.766 54.000 -0.082 0.000 0.832 347 D CB 0.431 41.212 40.800 -0.033 0.000 1.101 347 D HN 0.330 nan 8.370 nan 0.000 0.515 348 F N 3.311 123.271 119.950 0.017 0.000 2.541 348 F HA 0.213 4.740 4.527 0.001 0.000 0.351 348 F C 1.380 177.279 175.800 0.166 0.000 1.209 348 F CA -0.438 57.598 58.000 0.061 0.000 1.277 348 F CB 0.201 39.151 39.000 -0.083 0.000 1.632 348 F HN 0.129 nan 8.300 nan 0.000 0.619 349 Q N 1.452 121.372 119.800 0.199 0.000 2.414 349 Q HA 0.504 4.845 4.340 0.001 0.000 0.206 349 Q C -0.098 175.962 176.000 0.101 0.000 1.058 349 Q CA -0.607 55.261 55.803 0.108 0.000 1.025 349 Q CB 0.924 29.672 28.738 0.017 0.000 1.196 349 Q HN 0.439 nan 8.270 nan 0.000 0.586 350 R N -0.803 119.651 120.500 -0.076 0.000 2.599 350 R HA 0.651 4.992 4.340 0.001 0.000 0.295 350 R C -0.562 175.603 176.300 -0.224 0.000 0.963 350 R CA -0.274 55.689 56.100 -0.229 0.000 0.883 350 R CB 2.006 32.086 30.300 -0.368 0.000 1.171 350 R HN 0.716 nan 8.270 nan 0.000 0.450 351 G N 0.413 109.032 108.800 -0.301 0.000 2.818 351 G HA2 0.610 4.571 3.960 0.001 0.000 0.286 351 G HA3 0.610 4.571 3.960 0.001 0.000 0.286 351 G C -1.491 173.237 174.900 -0.287 0.000 1.364 351 G CA -0.592 44.364 45.100 -0.240 0.000 0.938 351 G HN 0.318 nan 8.290 nan 0.000 0.490 352 V N 0.422 120.217 119.914 -0.198 0.000 2.483 352 V HA 0.506 4.626 4.120 0.001 0.000 0.297 352 V C -0.917 175.097 176.094 -0.133 0.000 1.027 352 V CA -0.680 61.518 62.300 -0.170 0.000 0.855 352 V CB 1.375 33.125 31.823 -0.121 0.000 0.995 352 V HN 0.582 nan 8.190 nan 0.000 0.424 353 L N 5.807 126.952 121.223 -0.130 0.000 2.296 353 L HA 0.750 5.090 4.340 0.001 0.000 0.286 353 L C -0.170 176.660 176.870 -0.067 0.000 1.023 353 L CA 0.473 55.256 54.840 -0.095 0.000 0.812 353 L CB 1.412 43.412 42.059 -0.099 0.000 1.223 353 L HN 0.929 nan 8.230 nan 0.000 0.421 354 Q N 3.467 123.237 119.800 -0.051 0.000 2.687 354 Q HA 0.521 4.862 4.340 0.001 0.000 0.295 354 Q C -1.247 174.735 176.000 -0.029 0.000 0.920 354 Q CA -1.173 54.608 55.803 -0.037 0.000 0.766 354 Q CB 1.433 30.148 28.738 -0.037 0.000 1.467 354 Q HN 0.466 nan 8.270 nan 0.000 0.415 355 R N 1.341 121.828 120.500 -0.021 0.000 2.490 355 R HA 0.209 4.550 4.340 0.001 0.000 0.280 355 R C 0.086 176.373 176.300 -0.021 0.000 1.077 355 R CA -0.135 55.955 56.100 -0.016 0.000 1.065 355 R CB 0.184 30.479 30.300 -0.009 0.000 1.003 355 R HN 0.695 nan 8.270 nan 0.000 0.470 356 N N 1.509 120.196 118.700 -0.022 0.000 2.285 356 N HA 0.044 4.784 4.740 0.001 0.000 0.262 356 N C 0.545 176.045 175.510 -0.016 0.000 1.299 356 N CA 0.037 53.072 53.050 -0.024 0.000 0.930 356 N CB 0.238 38.707 38.487 -0.030 0.000 1.157 356 N HN 0.527 nan 8.380 nan 0.000 0.532 357 A N -1.342 121.469 122.820 -0.016 0.000 2.119 357 A HA -0.063 4.257 4.320 0.001 0.000 0.217 357 A C 0.996 178.576 177.584 -0.007 0.000 1.153 357 A CA 0.944 52.974 52.037 -0.011 0.000 0.692 357 A CB -0.522 18.470 19.000 -0.012 0.000 0.799 357 A HN 0.661 nan 8.150 nan 0.000 0.458 358 D N -1.054 119.343 120.400 -0.006 0.000 2.355 358 D HA 0.204 4.845 4.640 0.001 0.000 0.218 358 D C 1.492 177.794 176.300 0.003 0.000 1.004 358 D CA 1.193 55.192 54.000 -0.001 0.000 0.880 358 D CB 0.138 40.939 40.800 0.001 0.000 0.911 358 D HN 0.565 nan 8.370 nan 0.000 0.528 359 G N 1.184 109.984 108.800 0.001 0.000 2.175 359 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 359 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 359 G C 0.285 175.189 174.900 0.008 0.000 0.982 359 G CA 0.162 45.264 45.100 0.004 0.000 0.641 359 G HN 0.409 nan 8.290 nan 0.000 0.527 360 E N -0.304 119.902 120.200 0.009 0.000 2.349 360 E HA 0.597 4.947 4.350 0.001 0.000 0.262 360 E C -0.294 176.311 176.600 0.007 0.000 1.088 360 E CA -0.867 55.543 56.400 0.017 0.000 0.899 360 E CB 0.586 30.303 29.700 0.029 0.000 1.044 360 E HN 0.103 nan 8.360 nan 0.000 0.420 361 L N 3.335 124.568 121.223 0.016 0.000 2.307 361 L HA 0.286 4.627 4.340 0.001 0.000 0.282 361 L C -0.555 176.310 176.870 -0.009 0.000 1.051 361 L CA 0.305 55.147 54.840 0.004 0.000 0.804 361 L CB 1.078 43.146 42.059 0.014 0.000 1.197 361 L HN 0.599 nan 8.230 nan 0.000 0.431 362 E N 3.021 123.201 120.200 -0.034 0.000 2.408 362 E HA 0.703 5.053 4.350 0.001 0.000 0.275 362 E C -1.654 174.908 176.600 -0.064 0.000 0.935 362 E CA -1.074 55.291 56.400 -0.058 0.000 0.775 362 E CB 1.880 31.533 29.700 -0.079 0.000 1.277 362 E HN 0.205 nan 8.360 nan 0.000 0.455 363 V N -0.290 119.578 119.914 -0.075 0.000 2.417 363 V HA 0.525 4.645 4.120 0.001 0.000 0.291 363 V C -0.151 175.892 176.094 -0.086 0.000 1.024 363 V CA -0.702 61.548 62.300 -0.083 0.000 0.861 363 V CB 1.175 32.948 31.823 -0.083 0.000 0.985 363 V HN 0.747 nan 8.190 nan 0.000 0.436 364 T N 2.911 117.413 114.554 -0.086 0.000 2.907 364 T HA 0.393 4.743 4.350 0.001 0.000 0.284 364 T C 0.391 175.037 174.700 -0.091 0.000 1.004 364 T CA 0.014 62.066 62.100 -0.081 0.000 1.063 364 T CB 1.553 70.379 68.868 -0.072 0.000 0.992 364 T HN 0.995 nan 8.240 nan 0.000 0.483 365 T N 0.817 115.322 114.554 -0.082 0.000 2.802 365 T HA 0.143 4.494 4.350 0.001 0.000 0.305 365 T C 1.688 176.336 174.700 -0.087 0.000 1.053 365 T CA 0.165 62.214 62.100 -0.086 0.000 1.058 365 T CB 0.348 69.174 68.868 -0.071 0.000 0.988 365 T HN 0.776 nan 8.240 nan 0.000 0.539 366 T N 0.211 114.707 114.554 -0.098 0.000 3.035 366 T HA 0.501 4.852 4.350 0.001 0.000 0.259 366 T C 1.210 175.875 174.700 -0.057 0.000 1.078 366 T CA 0.555 62.601 62.100 -0.090 0.000 1.132 366 T CB -0.150 68.644 68.868 -0.124 0.000 0.900 366 T HN 1.115 nan 8.240 nan 0.000 0.480 367 G N 0.251 109.025 108.800 -0.043 0.000 2.384 367 G HA2 0.122 4.083 3.960 0.001 0.000 0.150 367 G HA3 0.122 4.083 3.960 0.001 0.000 0.150 367 G C -1.165 173.755 174.900 0.034 0.000 1.269 367 G CA -0.649 44.450 45.100 -0.003 0.000 1.094 367 G HN 0.639 nan 8.290 nan 0.000 0.467 368 H N 1.101 120.155 119.070 -0.026 0.000 2.815 368 H HA 0.437 4.994 4.556 0.001 0.000 0.350 368 H C 0.754 176.060 175.328 -0.037 0.000 1.080 368 H CA 0.177 56.226 56.048 0.001 0.000 1.433 368 H CB 0.863 30.666 29.762 0.068 0.000 1.432 368 H HN 0.257 nan 8.280 nan 0.000 0.592 369 Q N 3.619 123.549 119.800 0.218 0.000 2.188 369 Q HA 0.177 4.518 4.340 0.001 0.000 0.212 369 Q C 0.462 176.575 176.000 0.189 0.000 0.846 369 Q CA 0.025 55.895 55.803 0.113 0.000 0.989 369 Q CB 1.094 29.846 28.738 0.023 0.000 1.114 369 Q HN 0.774 nan 8.270 nan 0.000 0.488 370 G N 0.846 109.895 108.800 0.415 0.000 2.539 370 G HA2 0.195 4.156 3.960 0.001 0.000 0.258 370 G HA3 0.195 4.156 3.960 0.001 0.000 0.258 370 G C 0.583 175.544 174.900 0.102 0.000 1.202 370 G CA -0.226 45.078 45.100 0.340 0.000 0.851 370 G HN 0.209 nan 8.290 nan 0.000 0.556 371 S N -0.534 115.269 115.700 0.172 0.000 2.614 371 S HA 0.011 4.481 4.470 0.001 0.000 0.230 371 S C 1.262 175.944 174.600 0.136 0.000 0.952 371 S CA 0.182 58.456 58.200 0.123 0.000 0.949 371 S CB -0.383 62.911 63.200 0.156 0.000 0.786 371 S HN 0.833 nan 8.310 nan 0.000 0.478 372 H N 1.338 120.436 119.070 0.047 0.000 2.539 372 H HA 0.400 4.957 4.556 0.001 0.000 0.267 372 H C 0.469 175.827 175.328 0.050 0.000 0.982 372 H CA -0.226 55.844 56.048 0.036 0.000 1.146 372 H CB -0.372 29.379 29.762 -0.018 0.000 1.382 372 H HN 0.688 nan 8.280 nan 0.000 0.577 373 I N -4.383 115.964 120.570 -0.371 0.000 2.769 373 I HA 0.297 4.468 4.170 0.001 0.000 0.298 373 I C -0.403 175.721 176.117 0.013 0.000 1.128 373 I CA -1.280 59.914 61.300 -0.177 0.000 1.031 373 I CB 1.778 39.590 38.000 -0.312 0.000 1.235 373 I HN -0.203 nan 8.210 nan 0.000 0.423 374 F N 2.326 122.270 119.950 -0.011 0.000 2.731 374 F HA 0.090 4.618 4.527 0.001 0.000 0.298 374 F C 2.250 178.113 175.800 0.104 0.000 1.106 374 F CA 0.823 58.889 58.000 0.109 0.000 1.329 374 F CB 0.505 39.592 39.000 0.146 0.000 1.100 374 F HN 0.653 nan 8.300 nan 0.000 0.592 375 S N -1.096 114.639 115.700 0.058 0.000 2.555 375 S HA -0.114 4.357 4.470 0.001 0.000 0.230 375 S C 2.036 176.583 174.600 -0.088 0.000 0.978 375 S CA 0.731 58.950 58.200 0.030 0.000 0.934 375 S CB -0.960 62.264 63.200 0.040 0.000 0.766 375 S HN 0.387 nan 8.310 nan 0.000 0.533 376 S N 1.100 116.652 115.700 -0.247 0.000 2.428 376 S HA 0.043 4.513 4.470 0.001 0.000 0.230 376 S C 1.384 175.733 174.600 -0.418 0.000 1.014 376 S CA 0.278 58.277 58.200 -0.335 0.000 0.957 376 S CB -1.051 61.892 63.200 -0.427 0.000 0.784 376 S HN 0.531 nan 8.310 nan 0.000 0.499 377 F N 1.859 121.624 119.950 -0.308 0.000 2.234 377 F HA 0.014 4.542 4.527 0.001 0.000 0.299 377 F C 3.057 178.848 175.800 -0.014 0.000 1.087 377 F CA 1.044 58.851 58.000 -0.322 0.000 1.340 377 F CB -0.359 38.269 39.000 -0.620 0.000 1.031 377 F HN 0.327 nan 8.300 nan 0.000 0.500 378 S N 0.038 115.836 115.700 0.164 0.000 2.388 378 S HA -0.004 4.467 4.470 0.001 0.000 0.223 378 S C 1.949 176.610 174.600 0.101 0.000 1.034 378 S CA 0.570 58.870 58.200 0.167 0.000 0.963 378 S CB -0.257 63.029 63.200 0.143 0.000 0.827 378 S HN 0.268 nan 8.310 nan 0.000 0.481 379 L N 1.110 122.353 121.223 0.033 0.000 2.156 379 L HA 0.191 4.531 4.340 0.001 0.000 0.208 379 L C 1.615 178.464 176.870 -0.035 0.000 1.095 379 L CA 0.471 55.307 54.840 -0.007 0.000 0.770 379 L CB -0.721 41.313 42.059 -0.042 0.000 0.914 379 L HN 0.309 nan 8.230 nan 0.000 0.439 380 G N -0.114 108.658 108.800 -0.048 0.000 2.562 380 G HA2 0.197 4.158 3.960 0.001 0.000 0.275 380 G HA3 0.197 4.158 3.960 0.001 0.000 0.275 380 G C 0.194 174.978 174.900 -0.194 0.000 1.196 380 G CA -0.152 44.839 45.100 -0.182 0.000 0.908 380 G HN 0.379 nan 8.290 nan 0.000 0.524 381 N N -2.374 116.010 118.700 -0.527 0.000 2.184 381 N HA 0.147 4.887 4.740 0.001 0.000 0.234 381 N C -0.043 174.725 175.510 -1.238 0.000 1.282 381 N CA 0.085 52.780 53.050 -0.593 0.000 0.877 381 N CB -0.302 38.053 38.487 -0.219 0.000 1.184 381 N HN 0.801 nan 8.380 nan 0.000 0.510 382 C N -2.375 115.838 119.300 -1.811 0.000 3.292 382 C HA 0.727 5.188 4.460 0.001 0.000 0.338 382 C C -1.434 172.944 174.990 -1.020 0.000 1.323 382 C CA -1.684 56.567 59.018 -1.279 0.000 1.232 382 C CB -0.087 27.371 27.740 -0.471 0.000 1.517 382 C HN 0.050 nan 8.230 nan 0.000 0.470 383 F N 1.524 121.358 119.950 -0.194 0.000 2.408 383 F HA 0.643 5.171 4.527 0.001 0.000 0.344 383 F C 0.668 176.452 175.800 -0.026 0.000 1.112 383 F CA -0.613 57.399 58.000 0.020 0.000 1.096 383 F CB 1.083 40.239 39.000 0.260 0.000 1.129 383 F HN 0.412 nan 8.300 nan 0.000 0.486 384 I N 4.334 124.976 120.570 0.121 0.000 2.322 384 I HA 0.164 4.334 4.170 0.001 0.000 0.292 384 I C -0.629 175.499 176.117 0.017 0.000 1.060 384 I CA -0.503 60.822 61.300 0.043 0.000 1.309 384 I CB 0.590 38.582 38.000 -0.013 0.000 1.415 384 I HN 0.229 nan 8.210 nan 0.000 0.492 385 V N 8.084 127.972 119.914 -0.044 0.000 2.247 385 V HA 0.244 4.364 4.120 0.001 0.000 0.262 385 V C 0.291 176.259 176.094 -0.210 0.000 1.096 385 V CA -0.437 61.715 62.300 -0.247 0.000 0.895 385 V CB 0.106 31.756 31.823 -0.288 0.000 1.141 385 V HN 0.504 nan 8.190 nan 0.000 0.478 386 L N 3.635 124.742 121.223 -0.194 0.000 2.313 386 L HA 0.346 4.687 4.340 0.001 0.000 0.282 386 L C 0.691 177.472 176.870 -0.149 0.000 1.092 386 L CA -0.441 54.322 54.840 -0.128 0.000 0.831 386 L CB 0.506 42.512 42.059 -0.088 0.000 1.159 386 L HN 0.512 nan 8.230 nan 0.000 0.442 387 E N 1.820 121.956 120.200 -0.107 0.000 2.508 387 E HA -0.112 4.239 4.350 0.001 0.000 0.266 387 E C 1.018 177.567 176.600 -0.085 0.000 1.010 387 E CA 0.206 56.548 56.400 -0.096 0.000 0.955 387 E CB 0.416 30.080 29.700 -0.060 0.000 0.946 387 E HN 0.368 nan 8.360 nan 0.000 0.454 388 R N 1.873 122.325 120.500 -0.080 0.000 2.113 388 R HA -0.228 4.112 4.340 0.001 0.000 0.244 388 R C 0.459 176.735 176.300 -0.040 0.000 1.142 388 R CA 2.095 58.160 56.100 -0.059 0.000 0.953 388 R CB 0.071 30.342 30.300 -0.048 0.000 0.860 388 R HN 0.534 nan 8.270 nan 0.000 0.438 389 D N -0.456 119.923 120.400 -0.035 0.000 2.339 389 D HA -0.025 4.615 4.640 0.001 0.000 0.217 389 D C 0.355 176.642 176.300 -0.022 0.000 1.050 389 D CA 0.100 54.085 54.000 -0.024 0.000 0.856 389 D CB -0.037 40.751 40.800 -0.021 0.000 0.922 389 D HN 0.233 nan 8.370 nan 0.000 0.518 390 R N 0.539 121.023 120.500 -0.027 0.000 2.641 390 R HA 0.376 4.717 4.340 0.001 0.000 0.269 390 R C 0.571 176.858 176.300 -0.022 0.000 1.074 390 R CA -0.030 56.056 56.100 -0.022 0.000 1.133 390 R CB 0.700 30.985 30.300 -0.025 0.000 1.029 390 R HN 0.011 nan 8.270 nan 0.000 0.488 391 G N 1.578 110.368 108.800 -0.018 0.000 3.122 391 G HA2 0.151 4.112 3.960 0.001 0.000 0.180 391 G HA3 0.151 4.112 3.960 0.001 0.000 0.180 391 G C -0.637 174.251 174.900 -0.021 0.000 1.279 391 G CA -0.801 44.288 45.100 -0.018 0.000 0.987 391 G HN 0.634 nan 8.290 nan 0.000 0.589 392 N N -1.458 117.229 118.700 -0.021 0.000 2.150 392 N HA 0.236 4.977 4.740 0.001 0.000 0.212 392 N C -0.404 175.089 175.510 -0.028 0.000 1.361 392 N CA 0.355 53.389 53.050 -0.027 0.000 0.851 392 N CB 0.168 38.639 38.487 -0.027 0.000 1.017 392 N HN 0.235 nan 8.380 nan 0.000 0.425 393 V N -0.429 119.465 119.914 -0.033 0.000 2.882 393 V HA 0.190 4.311 4.120 0.001 0.000 0.295 393 V C -0.958 175.108 176.094 -0.046 0.000 1.273 393 V CA -0.806 61.472 62.300 -0.037 0.000 0.949 393 V CB 2.165 33.965 31.823 -0.039 0.000 1.071 393 V HN 0.509 nan 8.190 nan 0.000 0.432 394 E N 2.020 122.189 120.200 -0.052 0.000 2.249 394 E HA 0.595 4.946 4.350 0.001 0.000 0.263 394 E C -0.419 176.134 176.600 -0.078 0.000 0.950 394 E CA -0.863 55.502 56.400 -0.058 0.000 0.827 394 E CB 2.499 32.169 29.700 -0.049 0.000 1.220 394 E HN 0.367 nan 8.360 nan 0.000 0.411 395 V N 1.125 120.992 119.914 -0.079 0.000 2.975 395 V HA 0.004 4.125 4.120 0.001 0.000 0.300 395 V C 1.655 177.671 176.094 -0.128 0.000 1.186 395 V CA 2.253 64.495 62.300 -0.098 0.000 1.311 395 V CB 0.082 31.855 31.823 -0.082 0.000 0.917 395 V HN 1.054 nan 8.190 nan 0.000 0.512 396 G N 2.668 111.362 108.800 -0.176 0.000 2.220 396 G HA2 -0.261 3.700 3.960 0.001 0.000 0.269 396 G HA3 -0.261 3.700 3.960 0.001 0.000 0.269 396 G C 0.205 174.894 174.900 -0.352 0.000 0.977 396 G CA 0.564 45.512 45.100 -0.254 0.000 0.634 396 G HN 0.751 nan 8.290 nan 0.000 0.539 397 E N -1.059 118.988 120.200 -0.255 0.000 2.410 397 E HA 0.333 4.684 4.350 0.001 0.000 0.255 397 E C -0.226 176.169 176.600 -0.341 0.000 1.194 397 E CA -0.314 55.943 56.400 -0.238 0.000 0.955 397 E CB 0.453 30.100 29.700 -0.088 0.000 0.988 397 E HN 0.395 nan 8.360 nan 0.000 0.461 398 W N 0.523 121.807 121.300 -0.027 0.000 2.390 398 W HA 0.443 5.104 4.660 0.001 0.000 0.312 398 W C -0.623 175.877 176.519 -0.032 0.000 1.123 398 W CA -0.397 56.931 57.345 -0.027 0.000 1.202 398 W CB 1.256 30.701 29.460 -0.024 0.000 1.251 398 W HN 0.082 nan 8.180 nan 0.000 0.511 399 V N 4.052 124.111 119.914 0.241 0.000 2.733 399 V HA 0.217 4.337 4.120 0.001 0.000 0.306 399 V C -0.386 175.766 176.094 0.096 0.000 1.084 399 V CA -1.014 61.349 62.300 0.106 0.000 0.905 399 V CB 1.874 33.714 31.823 0.027 0.000 1.010 399 V HN 0.349 nan 8.190 nan 0.000 0.424 400 E N 2.647 122.878 120.200 0.051 0.000 2.392 400 E HA 0.412 4.763 4.350 0.001 0.000 0.264 400 E C -0.827 175.794 176.600 0.035 0.000 1.024 400 E CA 0.178 56.599 56.400 0.035 0.000 0.903 400 E CB 1.797 31.496 29.700 -0.001 0.000 0.963 400 E HN 0.367 nan 8.360 nan 0.000 0.432 401 V N 2.935 122.880 119.914 0.052 0.000 2.668 401 V HA 0.140 4.261 4.120 0.001 0.000 0.304 401 V C -0.670 175.483 176.094 0.098 0.000 1.071 401 V CA -0.571 61.766 62.300 0.061 0.000 0.894 401 V CB 2.139 33.981 31.823 0.032 0.000 1.008 401 V HN 0.580 nan 8.190 nan 0.000 0.425 402 E N 6.634 126.934 120.200 0.165 0.000 2.102 402 E HA 0.435 4.786 4.350 0.001 0.000 0.263 402 E C -2.648 174.092 176.600 0.234 0.000 0.894 402 E CA -2.041 54.504 56.400 0.242 0.000 0.746 402 E CB 2.085 32.010 29.700 0.374 0.000 1.129 402 E HN 0.404 nan 8.360 nan 0.000 0.416 403 P HA -0.011 nan 4.420 nan 0.000 0.268 403 P C -0.630 176.855 177.300 0.308 0.000 1.205 403 P CA -0.062 63.097 63.100 0.098 0.000 0.771 403 P CB 0.252 32.009 31.700 0.095 0.000 0.858 404 F N 2.406 122.422 119.950 0.109 0.000 2.578 404 F HA 0.027 4.555 4.527 0.001 0.000 0.376 404 F C 1.599 177.568 175.800 0.282 0.000 1.085 404 F CA -0.388 57.727 58.000 0.192 0.000 1.260 404 F CB -0.752 38.305 39.000 0.095 0.000 1.095 404 F HN 0.362 nan 8.300 nan 0.000 0.573 405 N N 2.045 121.109 118.700 0.606 0.000 2.328 405 N HA 0.234 4.974 4.740 0.001 0.000 0.277 405 N C 0.858 176.572 175.510 0.339 0.000 1.286 405 N CA 0.100 53.389 53.050 0.399 0.000 0.949 405 N CB -0.134 38.543 38.487 0.317 0.000 1.136 405 N HN 0.463 nan 8.380 nan 0.000 0.550 406 A N -0.441 122.506 122.820 0.211 0.000 2.019 406 A HA -0.057 4.264 4.320 0.001 0.000 0.219 406 A C 2.258 179.885 177.584 0.071 0.000 1.164 406 A CA 1.065 53.184 52.037 0.136 0.000 0.644 406 A CB -1.095 17.959 19.000 0.091 0.000 0.805 406 A HN 0.637 nan 8.150 nan 0.000 0.449 407 L N -2.327 118.930 121.223 0.056 0.000 2.137 407 L HA -0.234 4.106 4.340 0.001 0.000 0.213 407 L C 1.984 178.494 176.870 -0.600 0.000 1.085 407 L CA 1.523 56.237 54.840 -0.209 0.000 0.760 407 L CB -0.613 41.351 42.059 -0.158 0.000 0.893 407 L HN 0.461 nan 8.230 nan 0.000 0.434 408 F N -1.061 118.906 119.950 0.029 0.000 2.717 408 F HA 0.448 4.975 4.527 0.001 0.000 0.297 408 F C 1.336 177.199 175.800 0.106 0.000 1.113 408 F CA 0.342 58.335 58.000 -0.011 0.000 1.319 408 F CB 0.342 39.180 39.000 -0.271 0.000 1.097 408 F HN 0.089 nan 8.300 nan 0.000 0.595 409 G N 0.000 108.948 108.800 0.247 0.000 5.446 409 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 409 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 409 G CA 0.000 45.210 45.100 0.184 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925