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 2nrp_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 DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQAGVLQRN 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 0.000 176.863 176.870 -0.012 0.000 1.165 7 L CA 0.000 54.850 54.840 0.017 0.000 0.813 7 L CB 0.000 42.082 42.059 0.038 0.000 0.961 8 M N 1.151 120.732 119.600 -0.031 0.000 2.263 8 M HA 0.451 4.916 4.480 -0.026 0.000 0.295 8 M C -0.087 176.151 176.300 -0.103 0.000 1.028 8 M CA -0.443 54.795 55.300 -0.103 0.000 0.921 8 M CB 1.990 34.472 32.600 -0.196 0.000 1.601 8 M HN 0.131 nan 8.290 nan 0.000 0.440 9 S N 4.753 120.385 115.700 -0.112 0.000 2.549 9 S HA 0.099 4.553 4.470 -0.026 0.000 0.283 9 S C 1.060 175.585 174.600 -0.125 0.000 1.320 9 S CA -0.677 57.466 58.200 -0.093 0.000 1.058 9 S CB 0.773 63.922 63.200 -0.085 0.000 0.882 9 S HN 1.001 nan 8.310 nan 0.000 0.498 10 L N 1.361 122.534 121.223 -0.083 0.000 2.129 10 L HA -0.174 4.150 4.340 -0.026 0.000 0.212 10 L C 2.139 178.925 176.870 -0.140 0.000 1.087 10 L CA 2.349 57.129 54.840 -0.101 0.000 0.757 10 L CB -0.590 41.458 42.059 -0.018 0.000 0.896 10 L HN 0.903 nan 8.230 nan 0.000 0.434 11 D N -1.116 119.216 120.400 -0.112 0.000 2.097 11 D HA -0.161 4.463 4.640 -0.026 0.000 0.197 11 D C 2.001 178.205 176.300 -0.160 0.000 0.984 11 D CA 1.595 55.525 54.000 -0.117 0.000 0.826 11 D CB 0.181 40.931 40.800 -0.085 0.000 0.973 11 D HN 0.177 nan 8.370 nan 0.000 0.460 12 T N -0.219 114.227 114.554 -0.180 0.000 2.652 12 T HA -0.159 4.175 4.350 -0.026 0.000 0.267 12 T C 1.901 176.407 174.700 -0.323 0.000 1.039 12 T CA 1.826 63.795 62.100 -0.218 0.000 1.153 12 T CB -0.624 68.111 68.868 -0.221 0.000 0.863 12 T HN 0.256 nan 8.240 nan 0.000 0.428 13 A N 1.489 124.046 122.820 -0.439 0.000 1.903 13 A HA -0.114 4.190 4.320 -0.026 0.000 0.219 13 A C 2.317 179.658 177.584 -0.406 0.000 1.191 13 A CA 1.565 53.201 52.037 -0.670 0.000 0.638 13 A CB -1.044 17.631 19.000 -0.542 0.000 0.823 13 A HN 0.495 nan 8.150 nan 0.000 0.451 14 L N -0.538 120.512 121.223 -0.287 0.000 2.017 14 L HA -0.240 4.085 4.340 -0.026 0.000 0.208 14 L C 2.115 178.856 176.870 -0.214 0.000 1.073 14 L CA 2.495 57.191 54.840 -0.240 0.000 0.745 14 L CB -0.657 41.285 42.059 -0.195 0.000 0.894 14 L HN 0.539 nan 8.230 nan 0.000 0.432 15 N N -0.816 117.775 118.700 -0.182 0.000 2.331 15 N HA -0.173 4.551 4.740 -0.026 0.000 0.180 15 N C 1.630 177.068 175.510 -0.121 0.000 1.019 15 N CA 0.699 53.666 53.050 -0.138 0.000 0.881 15 N CB 0.146 38.567 38.487 -0.110 0.000 0.972 15 N HN 0.368 nan 8.380 nan 0.000 0.435 16 E N 0.650 120.771 120.200 -0.132 0.000 2.047 16 E HA -0.127 4.207 4.350 -0.026 0.000 0.191 16 E C 1.865 178.443 176.600 -0.038 0.000 0.987 16 E CA 0.836 57.209 56.400 -0.045 0.000 0.799 16 E CB 0.057 29.754 29.700 -0.006 0.000 0.752 16 E HN 0.329 nan 8.360 nan 0.000 0.449 17 M N 0.459 119.967 119.600 -0.152 0.000 2.113 17 M HA -0.270 4.194 4.480 -0.026 0.000 0.255 17 M C 2.243 178.353 176.300 -0.318 0.000 1.073 17 M CA 1.651 56.683 55.300 -0.447 0.000 1.091 17 M CB -0.364 31.845 32.600 -0.653 0.000 1.309 17 M HN 0.163 nan 8.290 nan 0.000 0.407 18 L N -0.772 120.313 121.223 -0.230 0.000 2.291 18 L HA -0.090 4.235 4.340 -0.026 0.000 0.214 18 L C 2.578 179.380 176.870 -0.113 0.000 1.120 18 L CA 1.072 55.804 54.840 -0.180 0.000 0.799 18 L CB -0.746 41.225 42.059 -0.146 0.000 0.925 18 L HN 0.425 nan 8.230 nan 0.000 0.446 19 S N -0.390 115.265 115.700 -0.074 0.000 2.496 19 S HA -0.010 4.445 4.470 -0.026 0.000 0.224 19 S C 1.899 176.511 174.600 0.021 0.000 0.996 19 S CA -0.065 58.123 58.200 -0.020 0.000 0.927 19 S CB -0.018 63.180 63.200 -0.003 0.000 0.774 19 S HN 0.387 nan 8.310 nan 0.000 0.524 20 R N 0.656 121.158 120.500 0.002 0.000 2.280 20 R HA 0.293 4.618 4.340 -0.026 0.000 0.195 20 R C -0.180 176.194 176.300 0.123 0.000 0.935 20 R CA 0.164 56.328 56.100 0.106 0.000 1.033 20 R CB -0.167 30.211 30.300 0.130 0.000 0.964 20 R HN 0.331 nan 8.270 nan 0.000 0.489 21 V N 2.460 122.335 119.914 -0.065 0.000 2.383 21 V HA 0.163 4.267 4.120 -0.026 0.000 0.275 21 V C 0.130 176.285 176.094 0.101 0.000 1.036 21 V CA -0.163 62.111 62.300 -0.044 0.000 0.889 21 V CB 1.651 33.307 31.823 -0.278 0.000 0.985 21 V HN 0.048 nan 8.190 nan 0.000 0.459 22 T N 7.998 122.687 114.554 0.225 0.000 2.767 22 T HA 0.413 4.747 4.350 -0.026 0.000 0.288 22 T C -2.428 172.351 174.700 0.133 0.000 0.963 22 T CA -0.995 61.197 62.100 0.154 0.000 1.019 22 T CB 1.515 70.481 68.868 0.163 0.000 0.923 22 T HN 0.438 nan 8.240 nan 0.000 0.468 23 P HA 0.200 nan 4.420 nan 0.000 0.271 23 P C -0.202 177.140 177.300 0.070 0.000 1.216 23 P CA -0.788 62.350 63.100 0.064 0.000 0.776 23 P CB 0.383 32.104 31.700 0.036 0.000 0.881 24 L N 2.282 123.547 121.223 0.069 0.000 2.516 24 L HA 0.017 4.341 4.340 -0.026 0.000 0.288 24 L C 1.689 178.584 176.870 0.042 0.000 1.246 24 L CA 1.498 56.373 54.840 0.059 0.000 0.844 24 L CB -0.468 41.623 42.059 0.053 0.000 1.106 24 L HN 0.651 nan 8.230 nan 0.000 0.509 25 T N -1.548 113.028 114.554 0.036 0.000 3.010 25 T HA 0.335 4.670 4.350 -0.026 0.000 0.253 25 T C 0.680 175.393 174.700 0.023 0.000 0.939 25 T CA 0.293 62.410 62.100 0.028 0.000 0.910 25 T CB -0.204 68.680 68.868 0.027 0.000 1.226 25 T HN 0.661 nan 8.240 nan 0.000 0.508 26 A N 2.822 125.657 122.820 0.024 0.000 2.600 26 A HA 0.379 4.683 4.320 -0.026 0.000 0.244 26 A C 0.428 178.022 177.584 0.018 0.000 1.016 26 A CA 0.236 52.284 52.037 0.020 0.000 0.778 26 A CB -0.427 18.585 19.000 0.021 0.000 0.920 26 A HN 0.845 nan 8.150 nan 0.000 0.513 27 Q N 1.644 121.453 119.800 0.015 0.000 2.445 27 Q HA 0.787 5.112 4.340 -0.026 0.000 0.281 27 Q C -0.646 175.362 176.000 0.012 0.000 1.101 27 Q CA -0.879 54.932 55.803 0.013 0.000 0.833 27 Q CB 1.692 30.438 28.738 0.012 0.000 1.416 27 Q HN 0.810 nan 8.270 nan 0.000 0.451 28 E N 0.184 120.391 120.200 0.011 0.000 2.383 28 E HA 0.465 4.799 4.350 -0.026 0.000 0.275 28 E C -1.315 175.290 176.600 0.009 0.000 0.918 28 E CA -0.949 55.458 56.400 0.011 0.000 0.764 28 E CB 2.207 31.914 29.700 0.012 0.000 1.252 28 E HN 0.525 nan 8.360 nan 0.000 0.449 29 T N 2.569 117.128 114.554 0.010 0.000 2.767 29 T HA 0.530 4.864 4.350 -0.026 0.000 0.284 29 T C -0.327 174.378 174.700 0.010 0.000 0.973 29 T CA -0.403 61.703 62.100 0.009 0.000 0.996 29 T CB 0.312 69.186 68.868 0.010 0.000 0.927 29 T HN 0.307 nan 8.240 nan 0.000 0.456 30 L N 4.747 125.975 121.223 0.008 0.000 2.393 30 L HA 0.549 4.873 4.340 -0.026 0.000 0.260 30 L C -2.318 174.558 176.870 0.010 0.000 1.002 30 L CA -2.802 52.044 54.840 0.010 0.000 0.818 30 L CB 2.690 44.755 42.059 0.010 0.000 1.369 30 L HN 0.359 nan 8.230 nan 0.000 0.412 31 P HA 0.106 nan 4.420 nan 0.000 0.271 31 P C 0.825 178.134 177.300 0.014 0.000 1.216 31 P CA -0.239 62.870 63.100 0.014 0.000 0.776 31 P CB 0.873 32.583 31.700 0.016 0.000 0.881 32 L N 3.063 124.294 121.223 0.013 0.000 2.021 32 L HA -0.200 4.124 4.340 -0.026 0.000 0.215 32 L C 2.611 179.496 176.870 0.024 0.000 1.074 32 L CA 1.439 56.285 54.840 0.009 0.000 0.760 32 L CB -1.319 40.746 42.059 0.009 0.000 0.889 32 L HN 0.216 nan 8.230 nan 0.000 0.433 33 V N -0.047 119.885 119.914 0.031 0.000 2.688 33 V HA -0.276 3.828 4.120 -0.026 0.000 0.256 33 V C 1.991 178.118 176.094 0.055 0.000 1.084 33 V CA 1.838 64.165 62.300 0.044 0.000 1.103 33 V CB -0.332 31.510 31.823 0.032 0.000 0.688 33 V HN 0.580 nan 8.190 nan 0.000 0.480 34 Q N -1.845 117.981 119.800 0.043 0.000 2.222 34 Q HA 0.131 4.456 4.340 -0.026 0.000 0.206 34 Q C 1.225 177.256 176.000 0.052 0.000 0.877 34 Q CA 0.228 56.060 55.803 0.048 0.000 0.958 34 Q CB 0.221 28.978 28.738 0.032 0.000 1.075 34 Q HN 0.683 nan 8.270 nan 0.000 0.483 35 C N 0.344 119.672 119.300 0.047 0.000 2.778 35 C HA 0.272 4.717 4.460 -0.026 0.000 0.294 35 C C 0.459 175.446 174.990 -0.004 0.000 1.331 35 C CA -0.954 58.069 59.018 0.008 0.000 1.741 35 C CB -1.497 26.222 27.740 -0.036 0.000 2.106 35 C HN 0.399 nan 8.230 nan 0.000 0.603 36 F N 1.598 121.533 119.950 -0.025 0.000 2.607 36 F HA 0.413 4.924 4.527 -0.026 0.000 0.374 36 F C 1.500 177.286 175.800 -0.022 0.000 1.104 36 F CA 2.245 60.229 58.000 -0.026 0.000 1.296 36 F CB 0.530 39.519 39.000 -0.018 0.000 1.085 36 F HN 0.500 nan 8.300 nan 0.000 0.584 37 G N 3.667 112.279 108.800 -0.313 0.000 2.184 37 G HA2 -0.275 3.669 3.960 -0.026 0.000 0.264 37 G HA3 -0.275 3.669 3.960 -0.026 0.000 0.264 37 G C 0.467 175.309 174.900 -0.097 0.000 0.975 37 G CA -0.146 44.892 45.100 -0.103 0.000 0.642 37 G HN 0.583 nan 8.290 nan 0.000 0.536 38 R N 0.082 120.512 120.500 -0.117 0.000 2.457 38 R HA 0.506 4.831 4.340 -0.026 0.000 0.284 38 R C 0.357 176.604 176.300 -0.089 0.000 1.024 38 R CA -0.786 55.271 56.100 -0.073 0.000 1.025 38 R CB 0.733 31.004 30.300 -0.048 0.000 1.063 38 R HN 0.170 nan 8.270 nan 0.000 0.493 39 I N 3.737 124.273 120.570 -0.055 0.000 2.301 39 I HA 0.160 4.314 4.170 -0.026 0.000 0.292 39 I C 1.036 177.129 176.117 -0.040 0.000 1.046 39 I CA -0.798 60.472 61.300 -0.050 0.000 1.282 39 I CB 0.127 38.109 38.000 -0.029 0.000 1.409 39 I HN 0.380 nan 8.210 nan 0.000 0.484 40 L N 5.008 126.201 121.223 -0.050 0.000 2.720 40 L HA -0.175 4.149 4.340 -0.026 0.000 0.289 40 L C 1.471 178.337 176.870 -0.006 0.000 1.232 40 L CA 0.190 55.014 54.840 -0.026 0.000 0.915 40 L CB 0.644 42.696 42.059 -0.012 0.000 1.184 40 L HN 0.811 nan 8.230 nan 0.000 0.491 41 A N 3.056 125.877 122.820 0.001 0.000 1.984 41 A HA 0.117 4.422 4.320 -0.026 0.000 0.214 41 A C 0.822 178.415 177.584 0.014 0.000 1.173 41 A CA 0.484 52.526 52.037 0.008 0.000 0.673 41 A CB 0.205 19.210 19.000 0.008 0.000 0.830 41 A HN 0.636 nan 8.150 nan 0.000 0.453 42 S N 0.684 116.395 115.700 0.018 0.000 2.536 42 S HA 0.406 4.861 4.470 -0.026 0.000 0.287 42 S C -1.621 173.000 174.600 0.035 0.000 1.101 42 S CA -0.894 57.320 58.200 0.024 0.000 0.950 42 S CB 1.375 64.588 63.200 0.022 0.000 1.056 42 S HN 0.315 nan 8.310 nan 0.000 0.481 43 D N 1.948 122.370 120.400 0.036 0.000 2.658 43 D HA 0.064 4.688 4.640 -0.026 0.000 0.230 43 D C -0.176 176.156 176.300 0.053 0.000 1.118 43 D CA 0.590 54.617 54.000 0.046 0.000 0.848 43 D CB 0.302 41.120 40.800 0.029 0.000 1.160 43 D HN 0.135 nan 8.370 nan 0.000 0.497 44 V N 3.439 123.404 119.914 0.085 0.000 2.546 44 V HA 0.281 4.385 4.120 -0.026 0.000 0.284 44 V C 0.584 176.708 176.094 0.050 0.000 1.050 44 V CA -0.558 61.796 62.300 0.089 0.000 0.981 44 V CB 1.640 33.568 31.823 0.174 0.000 0.990 44 V HN 0.222 nan 8.190 nan 0.000 0.474 45 V N 3.182 123.116 119.914 0.033 0.000 2.715 45 V HA 0.426 4.530 4.120 -0.026 0.000 0.310 45 V C 0.212 176.310 176.094 0.008 0.000 1.054 45 V CA -0.567 61.739 62.300 0.010 0.000 0.928 45 V CB 2.186 34.015 31.823 0.010 0.000 1.007 45 V HN 0.849 nan 8.190 nan 0.000 0.437 46 S N 4.434 120.129 115.700 -0.008 0.000 2.474 46 S HA 0.297 4.752 4.470 -0.026 0.000 0.276 46 S C -1.064 173.538 174.600 0.004 0.000 1.227 46 S CA -1.185 57.011 58.200 -0.005 0.000 1.050 46 S CB 1.063 64.250 63.200 -0.022 0.000 0.939 46 S HN 0.676 nan 8.310 nan 0.000 0.490 47 P HA 0.017 nan 4.420 nan 0.000 0.221 47 P C -0.170 177.139 177.300 0.014 0.000 1.150 47 P CA 0.856 63.965 63.100 0.015 0.000 0.800 47 P CB 0.107 31.819 31.700 0.020 0.000 0.787 48 L N -0.940 120.291 121.223 0.012 0.000 2.301 48 L HA 0.457 4.781 4.340 -0.026 0.000 0.264 48 L C 0.069 176.942 176.870 0.004 0.000 1.016 48 L CA -1.259 53.590 54.840 0.015 0.000 0.821 48 L CB 1.118 43.191 42.059 0.022 0.000 1.346 48 L HN -0.347 nan 8.230 nan 0.000 0.429 49 D N 0.976 121.381 120.400 0.007 0.000 2.304 49 D HA 0.378 5.003 4.640 -0.026 0.000 0.250 49 D C -0.750 175.537 176.300 -0.022 0.000 1.107 49 D CA 0.043 54.038 54.000 -0.008 0.000 0.885 49 D CB 2.111 42.910 40.800 -0.000 0.000 1.192 49 D HN 0.027 nan 8.370 nan 0.000 0.436 50 V N 4.695 124.584 119.914 -0.041 0.000 2.407 50 V HA 0.315 4.419 4.120 -0.026 0.000 0.291 50 V C -2.091 173.955 176.094 -0.080 0.000 1.018 50 V CA -1.545 60.718 62.300 -0.061 0.000 0.842 50 V CB 1.882 33.676 31.823 -0.049 0.000 0.996 50 V HN 0.428 nan 8.190 nan 0.000 0.426 51 P HA 0.217 nan 4.420 nan 0.000 0.277 51 P C 0.857 178.047 177.300 -0.184 0.000 1.271 51 P CA -0.118 62.865 63.100 -0.195 0.000 0.795 51 P CB 1.282 32.797 31.700 -0.308 0.000 1.101 52 G N -0.839 107.827 108.800 -0.223 0.000 2.813 52 G HA2 0.257 4.201 3.960 -0.026 0.000 0.209 52 G HA3 0.257 4.201 3.960 -0.026 0.000 0.209 52 G C -0.088 174.894 174.900 0.136 0.000 1.150 52 G CA 0.095 45.199 45.100 0.007 0.000 0.785 52 G HN 0.611 nan 8.290 nan 0.000 0.535 53 F N -2.113 117.845 119.950 0.015 0.000 2.746 53 F HA 0.437 4.953 4.527 -0.019 0.000 0.311 53 F C -1.897 173.914 175.800 0.018 0.000 1.135 53 F CA -2.225 55.786 58.000 0.017 0.000 0.954 53 F CB 0.229 39.242 39.000 0.020 0.000 1.276 53 F HN -0.203 nan 8.300 nan 0.000 0.440 54 D N 2.701 123.216 120.400 0.193 0.000 2.425 54 D HA 0.325 4.949 4.640 -0.026 0.000 0.247 54 D C -0.430 175.967 176.300 0.162 0.000 1.147 54 D CA 0.425 54.483 54.000 0.097 0.000 0.879 54 D CB 0.488 41.349 40.800 0.102 0.000 1.179 54 D HN 0.773 nan 8.370 nan 0.000 0.456 55 N N -0.315 118.413 118.700 0.047 0.000 2.732 55 N HA 0.241 4.966 4.740 -0.026 0.000 0.259 55 N C -1.318 174.213 175.510 0.035 0.000 1.402 55 N CA -0.844 52.251 53.050 0.076 0.000 0.829 55 N CB 1.534 40.020 38.487 -0.001 0.000 1.495 55 N HN 0.229 nan 8.380 nan 0.000 0.511 56 S N -0.534 115.195 115.700 0.047 0.000 2.499 56 S HA 0.417 4.872 4.470 -0.026 0.000 0.275 56 S C 1.168 175.777 174.600 0.014 0.000 1.257 56 S CA -0.013 58.204 58.200 0.028 0.000 1.050 56 S CB 0.360 63.574 63.200 0.023 0.000 0.937 56 S HN 0.680 nan 8.310 nan 0.000 0.490 57 A N 5.805 128.631 122.820 0.010 0.000 2.121 57 A HA 0.212 4.516 4.320 -0.026 0.000 0.218 57 A C 0.783 178.370 177.584 0.005 0.000 1.154 57 A CA 0.889 52.928 52.037 0.004 0.000 0.679 57 A CB -0.262 18.742 19.000 0.007 0.000 0.795 57 A HN 0.795 nan 8.150 nan 0.000 0.458 58 M N -0.914 118.690 119.600 0.006 0.000 2.622 58 M HA 0.285 4.749 4.480 -0.026 0.000 0.276 58 M C -2.062 174.228 176.300 -0.017 0.000 1.265 58 M CA -0.893 54.407 55.300 -0.001 0.000 0.850 58 M CB 0.967 33.571 32.600 0.007 0.000 1.720 58 M HN -0.077 nan 8.290 nan 0.000 0.465 59 D N 1.890 122.272 120.400 -0.030 0.000 2.342 59 D HA 0.500 5.125 4.640 -0.026 0.000 0.260 59 D C 0.479 176.715 176.300 -0.106 0.000 1.278 59 D CA 0.584 54.543 54.000 -0.069 0.000 0.910 59 D CB 0.801 41.564 40.800 -0.061 0.000 1.079 59 D HN 0.827 nan 8.370 nan 0.000 0.496 60 G N 1.131 109.818 108.800 -0.188 0.000 3.046 60 G HA2 0.384 4.328 3.960 -0.026 0.000 0.137 60 G HA3 0.384 4.328 3.960 -0.026 0.000 0.137 60 G C -1.603 172.940 174.900 -0.594 0.000 1.207 60 G CA -0.471 44.473 45.100 -0.261 0.000 1.218 60 G HN 0.338 nan 8.290 nan 0.000 0.625 61 Y N 0.151 120.512 120.300 0.102 0.000 2.479 61 Y HA 0.671 5.205 4.550 -0.026 0.000 0.338 61 Y C 0.229 176.180 175.900 0.086 0.000 1.055 61 Y CA -0.603 57.563 58.100 0.110 0.000 1.023 61 Y CB 2.328 40.950 38.460 0.269 0.000 1.287 61 Y HN 0.703 nan 8.280 nan 0.000 0.447 62 A N 2.797 125.690 122.820 0.123 0.000 2.362 62 A HA 0.718 5.022 4.320 -0.026 0.000 0.276 62 A C -0.294 177.410 177.584 0.199 0.000 1.153 62 A CA -0.318 51.755 52.037 0.060 0.000 0.813 62 A CB -0.014 18.886 19.000 -0.167 0.000 1.081 62 A HN 0.929 nan 8.150 nan 0.000 0.507 63 V N 0.831 120.888 119.914 0.239 0.000 3.141 63 V HA 0.916 5.020 4.120 -0.026 0.000 0.312 63 V C -0.663 175.559 176.094 0.213 0.000 1.157 63 V CA -1.341 61.098 62.300 0.231 0.000 1.041 63 V CB 1.936 33.691 31.823 -0.113 0.000 1.071 63 V HN 0.873 nan 8.190 nan 0.000 0.441 64 R N 1.581 122.103 120.500 0.037 0.000 2.494 64 R HA 0.627 4.951 4.340 -0.026 0.000 0.305 64 R C 0.443 176.684 176.300 -0.099 0.000 0.959 64 R CA -0.769 55.290 56.100 -0.067 0.000 0.864 64 R CB 1.447 31.614 30.300 -0.222 0.000 1.159 64 R HN 0.638 nan 8.270 nan 0.000 0.446 65 L N 2.254 123.435 121.223 -0.071 0.000 2.089 65 L HA -0.262 4.062 4.340 -0.026 0.000 0.213 65 L C 2.116 178.938 176.870 -0.081 0.000 1.079 65 L CA 2.326 57.124 54.840 -0.070 0.000 0.758 65 L CB -1.055 40.979 42.059 -0.043 0.000 0.891 65 L HN 0.963 nan 8.230 nan 0.000 0.433 66 A N -0.588 122.178 122.820 -0.090 0.000 1.859 66 A HA -0.272 4.033 4.320 -0.026 0.000 0.217 66 A C 2.069 179.595 177.584 -0.097 0.000 1.198 66 A CA 2.171 54.155 52.037 -0.090 0.000 0.629 66 A CB -0.778 18.159 19.000 -0.105 0.000 0.830 66 A HN 0.477 nan 8.150 nan 0.000 0.446 67 D N -0.468 119.856 120.400 -0.126 0.000 2.117 67 D HA -0.129 4.495 4.640 -0.026 0.000 0.197 67 D C 1.838 178.068 176.300 -0.117 0.000 0.987 67 D CA 1.300 55.227 54.000 -0.121 0.000 0.829 67 D CB -0.391 40.325 40.800 -0.141 0.000 0.961 67 D HN 0.340 nan 8.370 nan 0.000 0.460 68 I N 1.856 122.333 120.570 -0.155 0.000 2.118 68 I HA -0.289 3.865 4.170 -0.026 0.000 0.241 68 I C 2.533 178.612 176.117 -0.064 0.000 1.070 68 I CA 1.142 62.355 61.300 -0.144 0.000 1.327 68 I CB -0.752 37.155 38.000 -0.154 0.000 1.034 68 I HN -0.081 nan 8.210 nan 0.000 0.405 69 A N -1.135 121.652 122.820 -0.055 0.000 1.908 69 A HA -0.288 4.016 4.320 -0.026 0.000 0.218 69 A C 2.512 180.082 177.584 -0.023 0.000 1.181 69 A CA 2.252 54.270 52.037 -0.031 0.000 0.627 69 A CB -1.261 17.720 19.000 -0.032 0.000 0.818 69 A HN 0.417 nan 8.150 nan 0.000 0.445 70 S N -1.918 113.762 115.700 -0.032 0.000 2.389 70 S HA -0.085 4.370 4.470 -0.026 0.000 0.231 70 S C 1.714 176.310 174.600 -0.006 0.000 1.052 70 S CA 2.488 60.675 58.200 -0.022 0.000 1.053 70 S CB -0.517 62.665 63.200 -0.029 0.000 0.886 70 S HN 1.963 nan 8.310 nan 0.000 0.456 71 G N 0.052 108.854 108.800 0.003 0.000 2.234 71 G HA2 -0.244 3.701 3.960 -0.026 0.000 0.235 71 G HA3 -0.244 3.701 3.960 -0.026 0.000 0.235 71 G C -0.002 174.923 174.900 0.041 0.000 0.997 71 G CA 0.449 45.563 45.100 0.023 0.000 0.623 71 G HN 0.843 nan 8.290 nan 0.000 0.514 72 Q N 1.547 121.368 119.800 0.034 0.000 2.312 72 Q HA 0.582 4.907 4.340 -0.026 0.000 0.236 72 Q C -2.695 173.348 176.000 0.071 0.000 0.965 72 Q CA -1.787 54.040 55.803 0.039 0.000 0.894 72 Q CB 0.374 29.126 28.738 0.024 0.000 1.225 72 Q HN 0.214 nan 8.270 nan 0.000 0.478 73 P HA 0.047 nan 4.420 nan 0.000 0.265 73 P C -0.867 176.489 177.300 0.094 0.000 1.187 73 P CA 0.454 63.598 63.100 0.074 0.000 0.766 73 P CB 0.267 31.976 31.700 0.016 0.000 0.820 74 L N 5.324 126.641 121.223 0.157 0.000 2.294 74 L HA 0.408 4.733 4.340 -0.026 0.000 0.283 74 L C -2.181 174.748 176.870 0.098 0.000 1.015 74 L CA -2.572 52.356 54.840 0.147 0.000 0.831 74 L CB 1.429 43.617 42.059 0.216 0.000 1.217 74 L HN 0.151 nan 8.230 nan 0.000 0.420 75 P HA -0.068 nan 4.420 nan 0.000 0.269 75 P C -0.511 176.827 177.300 0.064 0.000 1.205 75 P CA -0.088 63.041 63.100 0.049 0.000 0.780 75 P CB 0.569 32.300 31.700 0.052 0.000 0.858 76 V N 1.925 121.865 119.914 0.042 0.000 2.364 76 V HA 0.294 4.399 4.120 -0.026 0.000 0.272 76 V C 1.227 177.322 176.094 0.001 0.000 1.036 76 V CA 0.227 62.549 62.300 0.037 0.000 0.880 76 V CB 0.430 32.285 31.823 0.054 0.000 0.991 76 V HN 0.672 nan 8.190 nan 0.000 0.460 77 A N 3.879 126.684 122.820 -0.025 0.000 2.251 77 A HA 0.674 4.979 4.320 -0.026 0.000 0.209 77 A C 1.040 178.491 177.584 -0.222 0.000 1.187 77 A CA 0.773 52.791 52.037 -0.032 0.000 0.823 77 A CB -0.138 18.924 19.000 0.103 0.000 0.846 77 A HN 1.292 nan 8.150 nan 0.000 0.486 78 G N -0.364 108.187 108.800 -0.415 0.000 2.324 78 G HA2 0.441 4.386 3.960 -0.026 0.000 0.293 78 G HA3 0.441 4.386 3.960 -0.026 0.000 0.293 78 G C -1.942 172.557 174.900 -0.669 0.000 1.297 78 G CA -0.360 44.325 45.100 -0.691 0.000 0.853 78 G HN 0.579 nan 8.290 nan 0.000 0.535 79 K N -0.458 119.535 120.400 -0.678 0.000 2.588 79 K HA 0.667 4.971 4.320 -0.026 0.000 0.250 79 K C -1.387 174.758 176.600 -0.758 0.000 0.972 79 K CA -0.695 55.222 56.287 -0.615 0.000 0.821 79 K CB 1.490 33.683 32.500 -0.512 0.000 1.249 79 K HN 0.759 nan 8.250 nan 0.000 0.442 80 S N 3.919 119.282 115.700 -0.563 0.000 2.480 80 S HA 0.703 5.158 4.470 -0.026 0.000 0.286 80 S C -0.918 173.492 174.600 -0.316 0.000 1.180 80 S CA -0.589 57.372 58.200 -0.398 0.000 1.075 80 S CB -0.019 63.074 63.200 -0.179 0.000 0.996 80 S HN 0.437 nan 8.310 nan 0.000 0.487 81 F N 2.154 122.080 119.950 -0.039 0.000 2.556 81 F HA 0.531 5.043 4.527 -0.025 0.000 0.327 81 F C 1.492 177.291 175.800 -0.001 0.000 1.059 81 F CA -1.124 56.859 58.000 -0.028 0.000 0.953 81 F CB 1.234 40.215 39.000 -0.033 0.000 1.227 81 F HN 0.722 nan 8.300 nan 0.000 0.478 82 A N 1.886 124.846 122.820 0.234 0.000 1.883 82 A HA -0.273 4.032 4.320 -0.026 0.000 0.232 82 A C 1.770 179.442 177.584 0.146 0.000 1.671 82 A CA 2.383 54.515 52.037 0.159 0.000 0.748 82 A CB -1.593 17.467 19.000 0.099 0.000 0.850 82 A HN 1.041 nan 8.150 nan 0.000 0.488 83 G N -0.751 108.128 108.800 0.131 0.000 4.486 83 G HA2 0.492 4.436 3.960 -0.026 0.000 0.306 83 G HA3 0.492 4.436 3.960 -0.026 0.000 0.306 83 G C -0.200 174.753 174.900 0.088 0.000 1.331 83 G CA 0.476 45.630 45.100 0.091 0.000 1.113 83 G HN 0.938 nan 8.290 nan 0.000 0.594 84 Q N -0.164 119.684 119.800 0.080 0.000 2.869 84 Q HA 0.174 4.499 4.340 -0.026 0.000 0.213 84 Q C -3.245 172.704 176.000 -0.086 0.000 0.762 84 Q CA -1.571 54.234 55.803 0.003 0.000 1.065 84 Q CB 1.436 30.185 28.738 0.018 0.000 1.594 84 Q HN 0.106 nan 8.270 nan 0.000 0.503 85 P HA -0.115 nan 4.420 nan 0.000 0.269 85 P C -0.852 176.329 177.300 -0.199 0.000 1.217 85 P CA -0.017 63.032 63.100 -0.086 0.000 0.783 85 P CB 0.407 32.097 31.700 -0.016 0.000 0.898 86 Y N 3.150 123.297 120.300 -0.255 0.000 2.531 86 Y HA 0.107 4.647 4.550 -0.018 0.000 0.347 86 Y C 0.476 176.323 175.900 -0.087 0.000 1.024 86 Y CA -0.110 57.818 58.100 -0.287 0.000 1.306 86 Y CB -0.552 37.732 38.460 -0.294 0.000 1.149 86 Y HN 0.322 nan 8.280 nan 0.000 0.527 87 H N 3.962 122.662 119.070 -0.615 0.000 2.547 87 H HA 0.606 5.156 4.556 -0.009 0.000 0.362 87 H C 0.892 175.626 175.328 -0.990 0.000 1.181 87 H CA -0.192 55.504 56.048 -0.587 0.000 1.376 87 H CB 0.882 30.462 29.762 -0.305 0.000 1.488 87 H HN 0.972 nan 8.280 nan 0.000 0.583 88 G N 1.155 109.704 108.800 -0.418 0.000 2.710 88 G HA2 -0.182 3.763 3.960 -0.026 0.000 0.668 88 G HA3 -0.182 3.763 3.960 -0.026 0.000 0.668 88 G C -0.883 173.936 174.900 -0.135 0.000 1.320 88 G CA -0.770 44.169 45.100 -0.269 0.000 0.860 88 G HN 0.631 nan 8.290 nan 0.000 0.538 89 E N -1.015 119.221 120.200 0.061 0.000 2.708 89 E HA 0.212 4.547 4.350 -0.026 0.000 0.260 89 E C -0.063 176.786 176.600 0.414 0.000 0.937 89 E CA 1.195 57.710 56.400 0.191 0.000 0.953 89 E CB 0.389 30.182 29.700 0.154 0.000 0.915 89 E HN 0.661 nan 8.360 nan 0.000 0.487 90 W N 6.134 127.531 121.300 0.162 0.000 2.148 90 W HA 0.378 5.020 4.660 -0.030 0.000 0.288 90 W C -2.612 173.954 176.519 0.078 0.000 0.920 90 W CA -3.091 54.351 57.345 0.162 0.000 1.904 90 W CB 0.090 29.661 29.460 0.185 0.000 2.083 90 W HN 0.397 nan 8.180 nan 0.000 0.398 91 P HA 0.150 nan 4.420 nan 0.000 0.266 91 P C 0.050 177.280 177.300 -0.116 0.000 1.195 91 P CA 0.372 63.483 63.100 0.018 0.000 0.768 91 P CB 0.646 32.388 31.700 0.070 0.000 0.838 92 A N 2.877 125.598 122.820 -0.165 0.000 2.584 92 A HA 0.364 4.669 4.320 -0.026 0.000 0.239 92 A C 1.514 179.048 177.584 -0.084 0.000 1.043 92 A CA 0.902 52.836 52.037 -0.173 0.000 0.756 92 A CB -1.227 17.694 19.000 -0.130 0.000 0.963 92 A HN 0.946 nan 8.150 nan 0.000 0.511 93 G N 1.211 109.968 108.800 -0.073 0.000 2.184 93 G HA2 -0.004 3.941 3.960 -0.026 0.000 0.206 93 G HA3 -0.004 3.941 3.960 -0.026 0.000 0.206 93 G C 0.371 175.295 174.900 0.040 0.000 0.995 93 G CA 0.770 45.861 45.100 -0.014 0.000 0.651 93 G HN 2.395 nan 8.290 nan 0.000 0.511 94 T N -1.891 112.710 114.554 0.078 0.000 2.906 94 T HA 0.727 5.061 4.350 -0.026 0.000 0.295 94 T C 0.440 175.376 174.700 0.393 0.000 1.075 94 T CA -0.069 62.154 62.100 0.205 0.000 1.005 94 T CB 2.456 71.481 68.868 0.263 0.000 1.136 94 T HN 1.531 nan 8.240 nan 0.000 0.498 95 C N 1.197 120.703 119.300 0.344 0.000 2.668 95 C HA 0.918 5.362 4.460 -0.026 0.000 0.355 95 C C -0.695 174.345 174.990 0.084 0.000 1.277 95 C CA -1.095 58.137 59.018 0.357 0.000 1.787 95 C CB 0.250 28.175 27.740 0.307 0.000 2.233 95 C HN 0.849 nan 8.230 nan 0.000 0.495 96 I N 1.725 122.212 120.570 -0.139 0.000 2.436 96 I HA 0.439 4.594 4.170 -0.026 0.000 0.289 96 I C 0.089 176.117 176.117 -0.148 0.000 1.010 96 I CA -0.296 60.755 61.300 -0.414 0.000 1.098 96 I CB 1.380 38.879 38.000 -0.836 0.000 1.266 96 I HN 0.846 nan 8.210 nan 0.000 0.434 97 R N 6.144 126.567 120.500 -0.127 0.000 2.401 97 R HA 0.500 4.825 4.340 -0.026 0.000 0.299 97 R C -1.199 174.966 176.300 -0.226 0.000 1.064 97 R CA 0.389 56.413 56.100 -0.126 0.000 1.000 97 R CB 0.290 30.542 30.300 -0.079 0.000 0.973 97 R HN 0.703 nan 8.270 nan 0.000 0.438 98 I N 4.550 124.985 120.570 -0.226 0.000 2.730 98 I HA 0.389 4.543 4.170 -0.026 0.000 0.298 98 I C -1.138 174.932 176.117 -0.078 0.000 1.089 98 I CA -0.998 60.221 61.300 -0.135 0.000 1.041 98 I CB 1.699 39.635 38.000 -0.106 0.000 1.235 98 I HN 0.537 nan 8.210 nan 0.000 0.423 99 M N 4.196 123.811 119.600 0.025 0.000 2.508 99 M HA 0.342 4.806 4.480 -0.026 0.000 0.327 99 M C -0.064 176.258 176.300 0.037 0.000 1.160 99 M CA -0.607 54.719 55.300 0.045 0.000 0.980 99 M CB 1.265 33.941 32.600 0.128 0.000 1.693 99 M HN 0.507 nan 8.290 nan 0.000 0.452 100 T N 2.285 116.848 114.554 0.015 0.000 2.891 100 T HA 0.249 4.584 4.350 -0.026 0.000 0.296 100 T C 1.229 175.951 174.700 0.037 0.000 1.025 100 T CA 1.918 64.027 62.100 0.016 0.000 1.149 100 T CB 0.067 68.937 68.868 0.004 0.000 1.007 100 T HN 0.968 nan 8.240 nan 0.000 0.528 101 G N 2.108 110.931 108.800 0.039 0.000 2.268 101 G HA2 -0.144 3.801 3.960 -0.026 0.000 0.240 101 G HA3 -0.144 3.801 3.960 -0.026 0.000 0.240 101 G C 0.368 175.349 174.900 0.135 0.000 1.010 101 G CA 0.055 45.190 45.100 0.058 0.000 0.618 101 G HN 1.232 nan 8.290 nan 0.000 0.516 102 A N 1.633 124.532 122.820 0.132 0.000 2.445 102 A HA 0.644 4.948 4.320 -0.026 0.000 0.242 102 A C -1.773 175.929 177.584 0.197 0.000 1.075 102 A CA -0.448 51.686 52.037 0.162 0.000 0.777 102 A CB 0.197 19.263 19.000 0.111 0.000 1.013 102 A HN 0.230 nan 8.150 nan 0.000 0.493 103 P HA 0.226 nan 4.420 nan 0.000 0.271 103 P C -0.090 177.271 177.300 0.102 0.000 1.216 103 P CA -0.139 63.103 63.100 0.237 0.000 0.771 103 P CB 0.618 32.328 31.700 0.016 0.000 0.864 104 V N 2.195 122.181 119.914 0.120 0.000 2.572 104 V HA 0.358 4.462 4.120 -0.026 0.000 0.291 104 V C -2.070 174.051 176.094 0.046 0.000 1.039 104 V CA -1.717 60.617 62.300 0.057 0.000 1.055 104 V CB -0.132 31.740 31.823 0.081 0.000 0.969 104 V HN 0.442 nan 8.190 nan 0.000 0.482 105 P HA 0.265 nan 4.420 nan 0.000 0.278 105 P C -0.555 176.841 177.300 0.159 0.000 1.238 105 P CA -0.358 62.750 63.100 0.012 0.000 0.794 105 P CB 0.422 32.017 31.700 -0.174 0.000 0.955 106 E N 1.426 121.729 120.200 0.173 0.000 3.661 106 E HA 0.112 4.447 4.350 -0.026 0.000 0.262 106 E C 1.423 178.219 176.600 0.325 0.000 0.817 106 E CA 1.579 58.103 56.400 0.206 0.000 0.977 106 E CB -1.773 28.027 29.700 0.167 0.000 0.854 106 E HN 0.835 nan 8.360 nan 0.000 0.566 107 G N 1.885 110.825 108.800 0.234 0.000 2.157 107 G HA2 -0.367 3.578 3.960 -0.026 0.000 0.248 107 G HA3 -0.367 3.578 3.960 -0.026 0.000 0.248 107 G C 0.457 175.513 174.900 0.259 0.000 0.979 107 G CA -0.266 44.947 45.100 0.188 0.000 0.650 107 G HN 0.938 nan 8.290 nan 0.000 0.529 108 C N 0.742 120.278 119.300 0.393 0.000 2.632 108 C HA 0.575 5.019 4.460 -0.026 0.000 0.415 108 C C 1.647 176.761 174.990 0.205 0.000 1.332 108 C CA 0.501 59.768 59.018 0.414 0.000 1.874 108 C CB 0.140 28.051 27.740 0.286 0.000 2.596 108 C HN 0.543 nan 8.230 nan 0.000 0.590 109 E N 2.868 123.168 120.200 0.165 0.000 2.476 109 E HA 0.365 4.700 4.350 -0.026 0.000 0.199 109 E C 0.311 176.954 176.600 0.071 0.000 1.021 109 E CA 0.392 56.841 56.400 0.082 0.000 0.907 109 E CB 0.568 30.288 29.700 0.033 0.000 0.974 109 E HN 0.833 nan 8.360 nan 0.000 0.489 110 A N 0.304 123.180 122.820 0.094 0.000 2.571 110 A HA 0.433 4.738 4.320 -0.026 0.000 0.296 110 A C -1.490 176.146 177.584 0.088 0.000 1.005 110 A CA -0.674 51.406 52.037 0.072 0.000 0.682 110 A CB 1.053 20.080 19.000 0.044 0.000 1.292 110 A HN -0.035 nan 8.150 nan 0.000 0.420 111 V N 0.669 120.631 119.914 0.081 0.000 2.628 111 V HA 0.676 4.781 4.120 -0.026 0.000 0.306 111 V C -0.478 175.690 176.094 0.123 0.000 1.045 111 V CA -0.628 61.732 62.300 0.099 0.000 0.905 111 V CB 1.822 33.686 31.823 0.068 0.000 0.997 111 V HN 0.870 nan 8.190 nan 0.000 0.436 112 V N 5.366 125.399 119.914 0.198 0.000 2.407 112 V HA 0.381 4.485 4.120 -0.026 0.000 0.291 112 V C 0.200 176.433 176.094 0.231 0.000 1.018 112 V CA -0.618 61.830 62.300 0.246 0.000 0.842 112 V CB 1.520 33.597 31.823 0.423 0.000 0.996 112 V HN 0.974 nan 8.190 nan 0.000 0.426 113 M N 3.440 123.127 119.600 0.145 0.000 2.251 113 M HA 0.190 4.654 4.480 -0.026 0.000 0.343 113 M C 1.373 177.747 176.300 0.124 0.000 1.245 113 M CA 0.207 55.565 55.300 0.096 0.000 1.061 113 M CB 0.053 32.691 32.600 0.062 0.000 1.723 113 M HN 0.778 nan 8.290 nan 0.000 0.449 114 Q N 1.582 121.431 119.800 0.081 0.000 2.234 114 Q HA -0.203 4.122 4.340 -0.026 0.000 0.206 114 Q C 0.540 176.602 176.000 0.104 0.000 0.980 114 Q CA 2.193 58.077 55.803 0.135 0.000 0.869 114 Q CB -0.518 28.238 28.738 0.030 0.000 0.912 114 Q HN 0.901 nan 8.270 nan 0.000 0.436 115 E N 0.951 121.188 120.200 0.062 0.000 2.482 115 E HA -0.055 4.280 4.350 -0.026 0.000 0.196 115 E C 0.955 177.577 176.600 0.036 0.000 1.047 115 E CA 0.449 56.872 56.400 0.039 0.000 0.869 115 E CB 0.171 29.887 29.700 0.027 0.000 0.836 115 E HN 0.451 nan 8.360 nan 0.000 0.520 116 Q N 0.492 120.325 119.800 0.055 0.000 2.247 116 Q HA 0.075 4.400 4.340 -0.026 0.000 0.205 116 Q C -0.366 175.637 176.000 0.005 0.000 0.896 116 Q CA 0.238 56.071 55.803 0.049 0.000 0.950 116 Q CB 0.440 29.232 28.738 0.090 0.000 1.054 116 Q HN 0.219 nan 8.270 nan 0.000 0.482 117 T N -3.731 110.799 114.554 -0.041 0.000 2.900 117 T HA 0.522 4.856 4.350 -0.026 0.000 0.303 117 T C -0.937 173.666 174.700 -0.162 0.000 1.142 117 T CA -0.994 60.990 62.100 -0.193 0.000 1.007 117 T CB 2.265 70.931 68.868 -0.337 0.000 1.156 117 T HN -0.151 nan 8.240 nan 0.000 0.490 118 E N 1.045 121.107 120.200 -0.230 0.000 2.151 118 E HA 0.471 4.805 4.350 -0.026 0.000 0.275 118 E C -0.972 175.510 176.600 -0.198 0.000 0.936 118 E CA -0.429 55.877 56.400 -0.156 0.000 0.777 118 E CB 1.387 31.017 29.700 -0.117 0.000 1.108 118 E HN 0.592 nan 8.360 nan 0.000 0.401 119 Q N 3.369 123.096 119.800 -0.122 0.000 2.256 119 Q HA 0.578 4.902 4.340 -0.026 0.000 0.254 119 Q C -0.338 175.617 176.000 -0.075 0.000 0.916 119 Q CA 0.228 55.968 55.803 -0.105 0.000 0.932 119 Q CB 1.614 30.337 28.738 -0.025 0.000 1.207 119 Q HN 0.510 nan 8.270 nan 0.000 0.426 120 M N 0.216 119.771 119.600 -0.075 0.000 2.948 120 M HA 0.299 4.764 4.480 -0.026 0.000 0.278 120 M C -0.086 176.195 176.300 -0.032 0.000 1.293 120 M CA -0.902 54.368 55.300 -0.050 0.000 0.777 120 M CB 1.327 33.892 32.600 -0.057 0.000 1.713 120 M HN 0.463 nan 8.290 nan 0.000 0.444 121 D N 0.991 121.378 120.400 -0.022 0.000 2.103 121 D HA -0.117 4.508 4.640 -0.026 0.000 0.190 121 D C 0.608 176.903 176.300 -0.009 0.000 0.997 121 D CA 1.728 55.722 54.000 -0.011 0.000 0.833 121 D CB -0.071 40.725 40.800 -0.007 0.000 0.961 121 D HN 0.453 nan 8.370 nan 0.000 0.447 122 N N -0.325 118.368 118.700 -0.012 0.000 2.351 122 N HA 0.373 5.098 4.740 -0.026 0.000 0.254 122 N C 0.331 175.836 175.510 -0.007 0.000 1.241 122 N CA 0.041 53.089 53.050 -0.004 0.000 0.883 122 N CB 2.231 40.719 38.487 0.001 0.000 1.202 122 N HN 0.122 nan 8.380 nan 0.000 0.512 123 G N -0.452 108.331 108.800 -0.028 0.000 2.328 123 G HA2 0.168 4.112 3.960 -0.026 0.000 0.299 123 G HA3 0.168 4.112 3.960 -0.026 0.000 0.299 123 G C -1.729 173.093 174.900 -0.130 0.000 1.435 123 G CA -0.667 44.407 45.100 -0.044 0.000 0.865 123 G HN -0.085 nan 8.290 nan 0.000 0.601 124 V N 0.605 120.394 119.914 -0.209 0.000 2.407 124 V HA 0.629 4.733 4.120 -0.026 0.000 0.278 124 V C 0.688 176.482 176.094 -0.500 0.000 1.037 124 V CA -0.621 61.366 62.300 -0.521 0.000 0.900 124 V CB 1.351 32.597 31.823 -0.961 0.000 0.983 124 V HN 0.839 nan 8.190 nan 0.000 0.459 125 R N 4.531 124.746 120.500 -0.474 0.000 2.198 125 R HA 0.477 4.802 4.340 -0.026 0.000 0.339 125 R C -1.494 174.602 176.300 -0.339 0.000 1.020 125 R CA -0.339 55.610 56.100 -0.252 0.000 0.864 125 R CB 0.381 30.600 30.300 -0.136 0.000 1.105 125 R HN 0.511 nan 8.270 nan 0.000 0.463 126 F N 2.823 122.743 119.950 -0.050 0.000 2.420 126 F HA 0.288 4.799 4.527 -0.026 0.000 0.342 126 F C 1.305 177.097 175.800 -0.012 0.000 1.113 126 F CA -0.420 57.563 58.000 -0.028 0.000 1.059 126 F CB 2.315 41.303 39.000 -0.020 0.000 1.128 126 F HN 0.646 nan 8.300 nan 0.000 0.475 127 T N -1.147 113.495 114.554 0.148 0.000 2.966 127 T HA 0.477 4.811 4.350 -0.026 0.000 0.254 127 T C 0.604 175.353 174.700 0.082 0.000 0.961 127 T CA 0.113 62.266 62.100 0.089 0.000 0.915 127 T CB -0.046 68.848 68.868 0.042 0.000 1.186 127 T HN 0.535 nan 8.240 nan 0.000 0.505 128 A N 2.607 125.487 122.820 0.099 0.000 2.388 128 A HA 0.541 4.845 4.320 -0.026 0.000 0.257 128 A C 0.459 178.090 177.584 0.077 0.000 1.095 128 A CA -0.648 51.437 52.037 0.080 0.000 0.791 128 A CB 0.065 19.115 19.000 0.084 0.000 1.029 128 A HN 0.682 nan 8.150 nan 0.000 0.489 129 E N 0.834 121.065 120.200 0.052 0.000 2.438 129 E HA 0.309 4.643 4.350 -0.026 0.000 0.261 129 E C -1.053 175.574 176.600 0.044 0.000 1.103 129 E CA -0.316 56.108 56.400 0.039 0.000 0.959 129 E CB 0.493 30.209 29.700 0.027 0.000 0.958 129 E HN 0.226 nan 8.360 nan 0.000 0.447 130 V N 2.971 122.902 119.914 0.028 0.000 2.444 130 V HA 0.334 4.439 4.120 -0.026 0.000 0.294 130 V C -0.161 175.942 176.094 0.015 0.000 1.022 130 V CA -0.789 61.526 62.300 0.025 0.000 0.850 130 V CB 1.306 33.130 31.823 0.002 0.000 0.992 130 V HN 0.645 nan 8.190 nan 0.000 0.426 131 R N 2.150 122.663 120.500 0.021 0.000 2.410 131 R HA 0.436 4.760 4.340 -0.026 0.000 0.288 131 R C 0.525 176.835 176.300 0.016 0.000 1.051 131 R CA -0.169 55.941 56.100 0.016 0.000 1.021 131 R CB 1.118 31.429 30.300 0.018 0.000 1.032 131 R HN 0.750 nan 8.270 nan 0.000 0.481 132 S N 1.318 117.025 115.700 0.012 0.000 2.546 132 S HA 0.219 4.673 4.470 -0.026 0.000 0.290 132 S C 1.235 175.847 174.600 0.020 0.000 1.262 132 S CA 1.079 59.287 58.200 0.015 0.000 1.083 132 S CB -0.000 63.206 63.200 0.010 0.000 0.859 132 S HN 0.841 nan 8.310 nan 0.000 0.495 133 G N 3.332 112.149 108.800 0.028 0.000 2.213 133 G HA2 -0.245 3.699 3.960 -0.026 0.000 0.236 133 G HA3 -0.245 3.699 3.960 -0.026 0.000 0.236 133 G C 0.013 174.931 174.900 0.030 0.000 0.991 133 G CA 0.152 45.269 45.100 0.029 0.000 0.629 133 G HN 1.180 nan 8.290 nan 0.000 0.517 134 Q N 0.761 120.580 119.800 0.032 0.000 2.315 134 Q HA 0.346 4.670 4.340 -0.026 0.000 0.289 134 Q C 0.652 176.675 176.000 0.038 0.000 1.044 134 Q CA 0.553 56.376 55.803 0.034 0.000 0.920 134 Q CB 0.073 28.834 28.738 0.038 0.000 1.214 134 Q HN 0.462 nan 8.270 nan 0.000 0.392 135 N N 1.420 120.139 118.700 0.031 0.000 2.735 135 N HA -0.186 4.539 4.740 -0.026 0.000 0.248 135 N C -1.016 174.510 175.510 0.028 0.000 1.083 135 N CA 1.104 54.171 53.050 0.029 0.000 0.703 135 N CB -1.404 37.106 38.487 0.038 0.000 1.005 135 N HN 0.619 nan 8.380 nan 0.000 0.550 136 I N 0.615 121.200 120.570 0.024 0.000 2.474 136 I HA 0.313 4.467 4.170 -0.026 0.000 0.294 136 I C 0.448 176.569 176.117 0.005 0.000 1.005 136 I CA -0.705 60.608 61.300 0.022 0.000 1.113 136 I CB 1.798 39.818 38.000 0.034 0.000 1.289 136 I HN -0.194 nan 8.210 nan 0.000 0.436 137 R N 5.660 126.154 120.500 -0.010 0.000 2.294 137 R HA 0.507 4.831 4.340 -0.026 0.000 0.319 137 R C -0.714 175.563 176.300 -0.038 0.000 0.984 137 R CA -0.762 55.319 56.100 -0.032 0.000 0.861 137 R CB 1.279 31.546 30.300 -0.056 0.000 1.104 137 R HN 0.478 nan 8.270 nan 0.000 0.451 138 R N 2.314 122.796 120.500 -0.030 0.000 2.428 138 R HA 0.241 4.565 4.340 -0.026 0.000 0.294 138 R C 0.066 176.342 176.300 -0.039 0.000 1.000 138 R CA -1.022 55.067 56.100 -0.019 0.000 0.960 138 R CB 1.256 31.554 30.300 -0.003 0.000 1.076 138 R HN 0.494 nan 8.270 nan 0.000 0.475 139 R N 0.596 121.079 120.500 -0.029 0.000 2.505 139 R HA -0.164 4.161 4.340 -0.026 0.000 0.274 139 R C 0.795 177.074 176.300 -0.035 0.000 0.955 139 R CA 1.849 57.927 56.100 -0.037 0.000 1.109 139 R CB -0.086 30.221 30.300 0.011 0.000 0.890 139 R HN 0.953 nan 8.270 nan 0.000 0.415 140 G N 2.923 111.694 108.800 -0.048 0.000 2.175 140 G HA2 -0.401 3.544 3.960 -0.026 0.000 0.265 140 G HA3 -0.401 3.544 3.960 -0.026 0.000 0.265 140 G C 0.632 175.508 174.900 -0.041 0.000 0.979 140 G CA 0.883 45.960 45.100 -0.039 0.000 0.663 140 G HN 0.895 nan 8.290 nan 0.000 0.533 141 E N -0.477 119.696 120.200 -0.045 0.000 2.268 141 E HA -0.051 4.284 4.350 -0.026 0.000 0.195 141 E C 1.293 177.867 176.600 -0.043 0.000 0.995 141 E CA 1.193 57.570 56.400 -0.038 0.000 0.836 141 E CB -0.077 29.602 29.700 -0.035 0.000 0.763 141 E HN 0.380 nan 8.360 nan 0.000 0.491 142 D N 0.482 120.851 120.400 -0.052 0.000 2.338 142 D HA 0.247 4.871 4.640 -0.026 0.000 0.208 142 D C 0.438 176.701 176.300 -0.063 0.000 0.997 142 D CA 0.526 54.493 54.000 -0.055 0.000 0.880 142 D CB 0.915 41.681 40.800 -0.056 0.000 0.980 142 D HN 0.218 nan 8.370 nan 0.000 0.509 143 I N 0.702 121.236 120.570 -0.060 0.000 2.637 143 I HA 0.032 4.187 4.170 -0.026 0.000 0.285 143 I C -0.535 175.553 176.117 -0.048 0.000 1.222 143 I CA -0.613 60.648 61.300 -0.064 0.000 1.067 143 I CB 2.019 39.975 38.000 -0.072 0.000 1.279 143 I HN -0.213 nan 8.210 nan 0.000 0.441 144 S N 4.679 120.354 115.700 -0.042 0.000 2.601 144 S HA 0.747 5.201 4.470 -0.026 0.000 0.271 144 S C 0.344 174.929 174.600 -0.025 0.000 1.305 144 S CA -0.506 57.677 58.200 -0.028 0.000 1.022 144 S CB 1.802 64.988 63.200 -0.023 0.000 0.940 144 S HN 0.711 nan 8.310 nan 0.000 0.525 145 A N 1.335 124.147 122.820 -0.014 0.000 2.462 145 A HA 0.565 4.869 4.320 -0.026 0.000 0.243 145 A C 1.485 179.064 177.584 -0.009 0.000 1.076 145 A CA 0.082 52.115 52.037 -0.008 0.000 0.773 145 A CB -1.190 17.811 19.000 0.002 0.000 1.010 145 A HN 2.429 nan 8.150 nan 0.000 0.493 146 G N 0.184 108.980 108.800 -0.007 0.000 2.217 146 G HA2 0.153 4.097 3.960 -0.026 0.000 0.246 146 G HA3 0.153 4.097 3.960 -0.026 0.000 0.246 146 G C 0.530 175.422 174.900 -0.014 0.000 0.990 146 G CA 0.399 45.495 45.100 -0.007 0.000 0.627 146 G HN 2.194 nan 8.290 nan 0.000 0.522 147 A N 0.511 123.317 122.820 -0.024 0.000 2.301 147 A HA 0.729 5.034 4.320 -0.026 0.000 0.298 147 A C 0.696 178.253 177.584 -0.045 0.000 1.185 147 A CA 0.046 52.062 52.037 -0.036 0.000 0.830 147 A CB 1.242 20.213 19.000 -0.048 0.000 1.112 147 A HN 1.172 nan 8.150 nan 0.000 0.508 148 V N 3.763 123.652 119.914 -0.042 0.000 2.557 148 V HA -0.022 4.083 4.120 -0.026 0.000 0.301 148 V C 1.173 177.204 176.094 -0.106 0.000 1.026 148 V CA 0.695 62.967 62.300 -0.046 0.000 1.137 148 V CB 0.763 32.571 31.823 -0.026 0.000 0.917 148 V HN 0.739 nan 8.190 nan 0.000 0.484 149 V N 5.324 125.152 119.914 -0.143 0.000 2.908 149 V HA 0.284 4.389 4.120 -0.026 0.000 0.240 149 V C 0.150 175.853 176.094 -0.652 0.000 1.117 149 V CA 0.699 62.770 62.300 -0.381 0.000 1.133 149 V CB 0.063 31.666 31.823 -0.367 0.000 0.857 149 V HN 0.659 nan 8.190 nan 0.000 0.478 150 F N 1.861 121.804 119.950 -0.011 0.000 2.539 150 F HA 0.581 5.093 4.527 -0.026 0.000 0.318 150 F C -2.621 173.171 175.800 -0.014 0.000 1.135 150 F CA -2.531 55.460 58.000 -0.015 0.000 0.915 150 F CB 1.973 40.962 39.000 -0.020 0.000 1.176 150 F HN -0.096 nan 8.300 nan 0.000 0.440 151 P HA 0.234 nan 4.420 nan 0.000 0.276 151 P C -0.562 176.782 177.300 0.074 0.000 1.244 151 P CA -0.304 62.844 63.100 0.080 0.000 0.801 151 P CB 0.987 32.717 31.700 0.050 0.000 1.006 152 A N 0.996 123.844 122.820 0.047 0.000 2.555 152 A HA 0.354 4.658 4.320 -0.026 0.000 0.233 152 A C 1.535 179.132 177.584 0.022 0.000 1.060 152 A CA 1.065 53.120 52.037 0.030 0.000 0.759 152 A CB -1.632 17.381 19.000 0.023 0.000 0.995 152 A HN 0.918 nan 8.150 nan 0.000 0.506 153 G N 0.957 109.763 108.800 0.009 0.000 2.199 153 G HA2 -0.222 3.723 3.960 -0.026 0.000 0.254 153 G HA3 -0.222 3.723 3.960 -0.026 0.000 0.254 153 G C 0.522 175.417 174.900 -0.008 0.000 0.982 153 G CA 0.596 45.696 45.100 0.000 0.000 0.632 153 G HN 1.305 nan 8.290 nan 0.000 0.529 154 T N 1.565 116.118 114.554 -0.002 0.000 2.902 154 T HA 0.364 4.699 4.350 -0.026 0.000 0.301 154 T C 0.689 175.342 174.700 -0.080 0.000 1.012 154 T CA 0.239 62.325 62.100 -0.023 0.000 1.151 154 T CB 1.029 69.901 68.868 0.006 0.000 0.946 154 T HN 0.537 nan 8.240 nan 0.000 0.542 155 R N 3.475 123.916 120.500 -0.098 0.000 2.308 155 R HA 0.371 4.696 4.340 -0.026 0.000 0.305 155 R C -0.605 175.558 176.300 -0.228 0.000 1.053 155 R CA -0.556 55.460 56.100 -0.140 0.000 0.957 155 R CB 0.315 30.543 30.300 -0.119 0.000 1.022 155 R HN 0.577 nan 8.270 nan 0.000 0.461 156 L N 3.409 124.463 121.223 -0.281 0.000 2.312 156 L HA 0.417 4.741 4.340 -0.026 0.000 0.281 156 L C 0.255 176.777 176.870 -0.580 0.000 1.070 156 L CA -0.209 54.408 54.840 -0.372 0.000 0.805 156 L CB 1.880 43.766 42.059 -0.289 0.000 1.174 156 L HN 0.747 nan 8.230 nan 0.000 0.434 157 T N -0.486 113.745 114.554 -0.539 0.000 2.787 157 T HA 0.156 4.491 4.350 -0.026 0.000 0.297 157 T C 0.880 175.443 174.700 -0.229 0.000 1.221 157 T CA -0.415 61.305 62.100 -0.633 0.000 1.006 157 T CB 1.840 70.470 68.868 -0.395 0.000 1.328 157 T HN 0.635 nan 8.240 nan 0.000 0.509 158 T N 1.376 115.964 114.554 0.056 0.000 2.897 158 T HA -0.068 4.267 4.350 -0.026 0.000 0.271 158 T C 2.009 176.729 174.700 0.032 0.000 1.084 158 T CA 1.282 63.453 62.100 0.119 0.000 1.123 158 T CB -0.327 68.654 68.868 0.188 0.000 0.865 158 T HN 0.627 nan 8.240 nan 0.000 0.496 159 A N 1.356 124.171 122.820 -0.008 0.000 1.930 159 A HA -0.059 4.246 4.320 -0.026 0.000 0.217 159 A C 2.203 179.774 177.584 -0.021 0.000 1.175 159 A CA 1.337 53.375 52.037 0.003 0.000 0.627 159 A CB -0.215 18.788 19.000 0.005 0.000 0.815 159 A HN 0.437 nan 8.150 nan 0.000 0.443 160 E N -0.353 119.737 120.200 -0.184 0.000 2.132 160 E HA 0.180 4.514 4.350 -0.026 0.000 0.193 160 E C 1.869 178.338 176.600 -0.219 0.000 0.951 160 E CA 0.355 56.501 56.400 -0.423 0.000 0.843 160 E CB -0.379 28.679 29.700 -1.069 0.000 0.807 160 E HN 0.469 nan 8.360 nan 0.000 0.467 161 L N 1.181 122.298 121.223 -0.177 0.000 2.042 161 L HA -0.124 4.200 4.340 -0.026 0.000 0.210 161 L C -0.741 176.124 176.870 -0.007 0.000 1.076 161 L CA 1.362 56.147 54.840 -0.090 0.000 0.749 161 L CB -1.251 40.772 42.059 -0.061 0.000 0.893 161 L HN 0.173 nan 8.230 nan 0.000 0.432 162 P HA -0.092 nan 4.420 nan 0.000 0.219 162 P C 1.932 179.272 177.300 0.067 0.000 1.150 162 P CA 0.890 64.015 63.100 0.042 0.000 0.814 162 P CB 0.069 31.796 31.700 0.045 0.000 0.787 163 V N -0.135 119.840 119.914 0.102 0.000 2.332 163 V HA -0.258 3.847 4.120 -0.026 0.000 0.248 163 V C 2.327 178.513 176.094 0.153 0.000 1.055 163 V CA 1.771 64.164 62.300 0.156 0.000 1.038 163 V CB -1.113 30.892 31.823 0.303 0.000 0.651 163 V HN 0.055 nan 8.190 nan 0.000 0.450 164 I N 0.308 120.974 120.570 0.160 0.000 2.252 164 I HA -0.217 3.938 4.170 -0.026 0.000 0.245 164 I C 2.676 178.839 176.117 0.077 0.000 1.102 164 I CA 1.407 62.785 61.300 0.131 0.000 1.385 164 I CB -0.640 37.416 38.000 0.093 0.000 1.064 164 I HN 0.268 nan 8.210 nan 0.000 0.414 165 A N 0.813 123.667 122.820 0.057 0.000 1.892 165 A HA -0.296 4.009 4.320 -0.026 0.000 0.218 165 A C 2.498 180.110 177.584 0.047 0.000 1.188 165 A CA 2.494 54.558 52.037 0.045 0.000 0.631 165 A CB -1.101 17.922 19.000 0.038 0.000 0.822 165 A HN 0.539 nan 8.150 nan 0.000 0.447 166 S N -0.169 115.562 115.700 0.053 0.000 2.440 166 S HA -0.085 4.369 4.470 -0.026 0.000 0.238 166 S C 1.530 176.156 174.600 0.045 0.000 1.010 166 S CA 1.530 59.758 58.200 0.048 0.000 0.972 166 S CB -0.646 62.583 63.200 0.049 0.000 0.774 166 S HN 0.469 nan 8.310 nan 0.000 0.501 167 L N 0.723 121.976 121.223 0.050 0.000 2.591 167 L HA 0.337 4.662 4.340 -0.026 0.000 0.228 167 L C 1.808 178.701 176.870 0.039 0.000 1.133 167 L CA 0.319 55.184 54.840 0.042 0.000 0.880 167 L CB -0.574 41.513 42.059 0.046 0.000 1.033 167 L HN 0.601 nan 8.230 nan 0.000 0.450 168 G N 0.801 109.624 108.800 0.039 0.000 2.141 168 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.231 168 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.231 168 G C 0.085 175.005 174.900 0.032 0.000 0.984 168 G CA -0.396 44.724 45.100 0.034 0.000 0.660 168 G HN 0.256 nan 8.290 nan 0.000 0.525 169 I N 0.935 121.527 120.570 0.036 0.000 2.331 169 I HA 0.518 4.672 4.170 -0.026 0.000 0.292 169 I C 1.463 177.598 176.117 0.029 0.000 0.998 169 I CA 0.042 61.362 61.300 0.034 0.000 1.267 169 I CB 1.657 39.683 38.000 0.042 0.000 1.386 169 I HN 0.132 nan 8.210 nan 0.000 0.476 170 A N 5.756 128.590 122.820 0.024 0.000 2.044 170 A HA 0.125 4.429 4.320 -0.026 0.000 0.213 170 A C 0.451 178.046 177.584 0.018 0.000 1.169 170 A CA 0.658 52.708 52.037 0.021 0.000 0.724 170 A CB 0.038 19.049 19.000 0.019 0.000 0.840 170 A HN 0.811 nan 8.150 nan 0.000 0.463 171 E N -1.519 118.692 120.200 0.018 0.000 2.401 171 E HA 0.525 4.859 4.350 -0.026 0.000 0.280 171 E C -1.071 175.537 176.600 0.014 0.000 1.039 171 E CA -0.742 55.666 56.400 0.014 0.000 0.814 171 E CB 1.414 31.122 29.700 0.014 0.000 1.275 171 E HN 0.459 nan 8.360 nan 0.000 0.448 172 V N -3.090 116.829 119.914 0.008 0.000 3.159 172 V HA 0.777 4.882 4.120 -0.026 0.000 0.308 172 V C -2.916 173.181 176.094 0.005 0.000 1.190 172 V CA -2.483 59.822 62.300 0.008 0.000 1.037 172 V CB 1.875 33.700 31.823 0.003 0.000 1.060 172 V HN 0.713 nan 8.190 nan 0.000 0.437 173 P HA 0.568 nan 4.420 nan 0.000 0.296 173 P C -0.799 176.501 177.300 0.001 0.000 1.306 173 P CA -0.352 62.752 63.100 0.006 0.000 0.818 173 P CB 1.647 33.353 31.700 0.010 0.000 0.969 174 V N 1.263 121.176 119.914 -0.001 0.000 2.914 174 V HA 0.552 4.657 4.120 -0.026 0.000 0.314 174 V C 0.183 176.278 176.094 0.001 0.000 1.084 174 V CA -1.389 60.908 62.300 -0.006 0.000 0.963 174 V CB 1.507 33.322 31.823 -0.012 0.000 1.025 174 V HN 0.266 nan 8.190 nan 0.000 0.432 175 I N 2.994 123.565 120.570 0.001 0.000 2.754 175 I HA 0.321 4.475 4.170 -0.026 0.000 0.285 175 I C 1.169 177.292 176.117 0.010 0.000 1.166 175 I CA -0.001 61.303 61.300 0.008 0.000 1.417 175 I CB 0.563 38.569 38.000 0.010 0.000 1.382 175 I HN 0.880 nan 8.210 nan 0.000 0.588 176 R N 5.444 125.953 120.500 0.016 0.000 2.641 176 R HA 0.269 4.593 4.340 -0.026 0.000 0.269 176 R C -0.558 175.754 176.300 0.021 0.000 1.074 176 R CA -0.700 55.411 56.100 0.018 0.000 1.133 176 R CB 0.309 30.621 30.300 0.020 0.000 1.029 176 R HN 0.398 nan 8.270 nan 0.000 0.488 177 K N 1.201 121.614 120.400 0.021 0.000 2.440 177 K HA 0.018 4.323 4.320 -0.026 0.000 0.270 177 K C -0.245 176.373 176.600 0.030 0.000 0.980 177 K CA -0.243 56.058 56.287 0.024 0.000 0.953 177 K CB 0.509 33.023 32.500 0.024 0.000 0.925 177 K HN 0.293 nan 8.250 nan 0.000 0.497 178 V N 3.543 123.478 119.914 0.035 0.000 2.530 178 V HA 0.090 4.194 4.120 -0.026 0.000 0.282 178 V C 0.519 176.638 176.094 0.043 0.000 1.048 178 V CA -0.252 62.075 62.300 0.046 0.000 0.997 178 V CB 0.670 32.525 31.823 0.053 0.000 0.987 178 V HN 0.619 nan 8.190 nan 0.000 0.477 179 R N 3.550 124.078 120.500 0.047 0.000 2.312 179 R HA 0.679 5.004 4.340 -0.026 0.000 0.311 179 R C -1.265 175.065 176.300 0.050 0.000 1.004 179 R CA -0.489 55.635 56.100 0.039 0.000 0.902 179 R CB 1.603 31.925 30.300 0.037 0.000 1.073 179 R HN 0.517 nan 8.270 nan 0.000 0.457 180 V N 2.076 122.010 119.914 0.033 0.000 2.525 180 V HA 0.543 4.647 4.120 -0.026 0.000 0.299 180 V C -0.325 175.779 176.094 0.016 0.000 1.034 180 V CA -0.935 61.389 62.300 0.040 0.000 0.863 180 V CB 1.733 33.580 31.823 0.039 0.000 0.999 180 V HN 0.929 nan 8.190 nan 0.000 0.423 181 A N 5.196 128.043 122.820 0.045 0.000 2.306 181 A HA 0.951 5.256 4.320 -0.026 0.000 0.330 181 A C -0.962 176.636 177.584 0.024 0.000 1.146 181 A CA -0.633 51.438 52.037 0.056 0.000 0.827 181 A CB 1.396 20.467 19.000 0.119 0.000 1.178 181 A HN 0.825 nan 8.150 nan 0.000 0.490 182 L N 2.318 123.562 121.223 0.035 0.000 2.436 182 L HA 0.789 5.113 4.340 -0.026 0.000 0.268 182 L C -1.743 175.168 176.870 0.068 0.000 0.974 182 L CA -0.634 54.175 54.840 -0.051 0.000 0.826 182 L CB 1.686 43.711 42.059 -0.057 0.000 1.291 182 L HN 0.908 nan 8.230 nan 0.000 0.406 183 F N 1.329 121.265 119.950 -0.023 0.000 2.693 183 F HA 0.761 5.273 4.527 -0.026 0.000 0.309 183 F C -0.767 175.025 175.800 -0.014 0.000 1.129 183 F CA -0.766 57.216 58.000 -0.030 0.000 0.948 183 F CB 1.386 40.341 39.000 -0.075 0.000 1.315 183 F HN 0.348 nan 8.300 nan 0.000 0.447 184 S N 0.159 115.990 115.700 0.218 0.000 2.715 184 S HA 0.911 5.365 4.470 -0.026 0.000 0.307 184 S C -0.968 173.759 174.600 0.211 0.000 1.119 184 S CA -0.539 57.754 58.200 0.156 0.000 0.937 184 S CB 1.974 65.226 63.200 0.086 0.000 1.150 184 S HN 1.182 nan 8.310 nan 0.000 0.521 185 T N -1.061 113.587 114.554 0.157 0.000 2.889 185 T HA 0.709 5.043 4.350 -0.026 0.000 0.315 185 T C -0.757 174.002 174.700 0.099 0.000 1.291 185 T CA 0.369 62.550 62.100 0.135 0.000 1.028 185 T CB 1.048 70.013 68.868 0.161 0.000 1.235 185 T HN 2.235 nan 8.240 nan 0.000 0.491 186 G N 3.268 112.123 108.800 0.090 0.000 2.542 186 G HA2 0.202 4.146 3.960 -0.026 0.000 0.391 186 G HA3 0.202 4.146 3.960 -0.026 0.000 0.391 186 G C 0.152 175.085 174.900 0.055 0.000 1.551 186 G CA 0.330 45.473 45.100 0.072 0.000 0.946 186 G HN 0.781 nan 8.290 nan 0.000 0.662 187 D N 1.707 122.138 120.400 0.052 0.000 2.144 187 D HA -0.136 4.489 4.640 -0.026 0.000 0.199 187 D C 1.714 178.022 176.300 0.014 0.000 0.984 187 D CA 1.924 55.944 54.000 0.033 0.000 0.834 187 D CB -0.183 40.637 40.800 0.033 0.000 0.955 187 D HN 0.624 nan 8.370 nan 0.000 0.465 188 E N 1.176 121.385 120.200 0.014 0.000 2.070 188 E HA -0.104 4.231 4.350 -0.026 0.000 0.197 188 E C 0.848 177.435 176.600 -0.022 0.000 1.004 188 E CA 0.505 56.901 56.400 -0.006 0.000 0.805 188 E CB -0.740 28.962 29.700 0.004 0.000 0.744 188 E HN 0.373 nan 8.360 nan 0.000 0.451 189 L N 1.161 122.386 121.223 0.003 0.000 2.490 189 L HA 0.123 4.447 4.340 -0.026 0.000 0.274 189 L C 0.239 177.104 176.870 -0.008 0.000 1.201 189 L CA -0.138 54.705 54.840 0.006 0.000 0.869 189 L CB 0.130 42.212 42.059 0.038 0.000 1.123 189 L HN 0.109 nan 8.230 nan 0.000 0.484 190 Q N 2.450 122.238 119.800 -0.020 0.000 2.397 190 Q HA 0.586 4.911 4.340 -0.026 0.000 0.275 190 Q C -1.255 174.832 176.000 0.146 0.000 1.090 190 Q CA -0.533 55.263 55.803 -0.011 0.000 0.809 190 Q CB 2.042 30.660 28.738 -0.200 0.000 1.362 190 Q HN 0.465 nan 8.270 nan 0.000 0.431 191 L N 3.926 125.245 121.223 0.159 0.000 2.399 191 L HA 0.576 4.901 4.340 -0.026 0.000 0.266 191 L C -1.888 175.139 176.870 0.262 0.000 1.114 191 L CA -2.100 52.843 54.840 0.172 0.000 0.804 191 L CB 0.837 42.950 42.059 0.090 0.000 1.146 191 L HN 0.589 nan 8.230 nan 0.000 0.451 192 P HA 0.095 nan 4.420 nan 0.000 0.267 192 P C 0.527 177.822 177.300 -0.008 0.000 1.205 192 P CA 0.607 63.646 63.100 -0.101 0.000 0.765 192 P CB 1.284 32.877 31.700 -0.178 0.000 0.828 193 G N 2.420 111.228 108.800 0.012 0.000 2.659 193 G HA2 -0.152 3.792 3.960 -0.026 0.000 0.202 193 G HA3 -0.152 3.792 3.960 -0.026 0.000 0.202 193 G C -0.151 174.817 174.900 0.112 0.000 1.186 193 G CA -0.491 44.636 45.100 0.045 0.000 0.783 193 G HN 0.557 nan 8.290 nan 0.000 0.521 194 Q N 2.193 122.093 119.800 0.166 0.000 2.373 194 Q HA 0.430 4.755 4.340 -0.026 0.000 0.255 194 Q C -2.388 173.694 176.000 0.136 0.000 0.980 194 Q CA -1.749 54.125 55.803 0.119 0.000 0.882 194 Q CB -0.020 28.765 28.738 0.079 0.000 1.249 194 Q HN 0.294 nan 8.270 nan 0.000 0.438 195 P HA -0.147 nan 4.420 nan 0.000 0.259 195 P C -0.274 177.009 177.300 -0.028 0.000 1.155 195 P CA 0.032 63.155 63.100 0.037 0.000 0.759 195 P CB 0.143 31.852 31.700 0.015 0.000 0.753 196 L N 4.443 125.621 121.223 -0.076 0.000 2.638 196 L HA 0.168 4.493 4.340 -0.026 0.000 0.273 196 L C 1.379 178.179 176.870 -0.117 0.000 1.147 196 L CA 0.714 55.420 54.840 -0.222 0.000 0.941 196 L CB -0.631 41.293 42.059 -0.225 0.000 1.251 196 L HN 0.493 nan 8.230 nan 0.000 0.479 197 G N 3.357 112.089 108.800 -0.113 0.000 2.418 197 G HA2 -0.083 3.861 3.960 -0.026 0.000 0.276 197 G HA3 -0.083 3.861 3.960 -0.026 0.000 0.276 197 G C 0.495 175.363 174.900 -0.053 0.000 1.442 197 G CA 0.407 45.469 45.100 -0.063 0.000 1.066 197 G HN 0.708 nan 8.290 nan 0.000 0.553 198 D N -0.881 119.498 120.400 -0.034 0.000 2.087 198 D HA 0.013 4.638 4.640 -0.026 0.000 0.210 198 D C 2.276 178.561 176.300 -0.026 0.000 0.973 198 D CA 1.718 55.703 54.000 -0.024 0.000 0.882 198 D CB -0.636 40.157 40.800 -0.013 0.000 1.019 198 D HN 0.416 nan 8.370 nan 0.000 0.450 199 G N 0.048 108.835 108.800 -0.021 0.000 3.562 199 G HA2 0.122 4.066 3.960 -0.026 0.000 0.279 199 G HA3 0.122 4.066 3.960 -0.026 0.000 0.279 199 G C -0.149 174.733 174.900 -0.030 0.000 1.314 199 G CA -0.238 44.851 45.100 -0.018 0.000 1.189 199 G HN 0.209 nan 8.290 nan 0.000 0.562 200 Q N 0.146 119.911 119.800 -0.058 0.000 2.235 200 Q HA 0.641 4.965 4.340 -0.026 0.000 0.256 200 Q C -0.285 175.630 176.000 -0.141 0.000 0.951 200 Q CA -0.503 55.244 55.803 -0.093 0.000 0.890 200 Q CB 2.530 31.196 28.738 -0.119 0.000 1.279 200 Q HN 0.524 nan 8.270 nan 0.000 0.444 201 I N -2.390 118.093 120.570 -0.146 0.000 2.969 201 I HA 0.429 4.584 4.170 -0.026 0.000 0.307 201 I C -1.120 174.886 176.117 -0.185 0.000 1.149 201 I CA -1.400 59.798 61.300 -0.169 0.000 1.008 201 I CB 1.448 39.424 38.000 -0.040 0.000 1.232 201 I HN 0.485 nan 8.210 nan 0.000 0.435 202 Y N 1.616 121.916 120.300 0.000 0.000 2.569 202 Y HA 0.093 4.628 4.550 -0.026 0.000 0.332 202 Y C 0.456 176.349 175.900 -0.012 0.000 1.120 202 Y CA 0.040 58.134 58.100 -0.009 0.000 1.416 202 Y CB 0.247 38.695 38.460 -0.020 0.000 1.210 202 Y HN 0.545 nan 8.280 nan 0.000 0.528 203 D N 2.493 122.981 120.400 0.145 0.000 2.346 203 D HA -0.013 4.612 4.640 -0.026 0.000 0.260 203 D C 0.905 177.234 176.300 0.049 0.000 1.252 203 D CA 0.219 54.265 54.000 0.078 0.000 0.895 203 D CB 0.802 41.642 40.800 0.067 0.000 1.097 203 D HN 0.693 nan 8.370 nan 0.000 0.489 204 T N 0.632 115.196 114.554 0.016 0.000 3.000 204 T HA 0.017 4.351 4.350 -0.026 0.000 0.248 204 T C 1.399 176.065 174.700 -0.056 0.000 1.034 204 T CA -0.165 61.907 62.100 -0.046 0.000 1.060 204 T CB -0.074 68.727 68.868 -0.112 0.000 0.983 204 T HN 0.121 nan 8.240 nan 0.000 0.482 205 N N 1.794 120.484 118.700 -0.017 0.000 2.149 205 N HA 0.013 4.738 4.740 -0.026 0.000 0.188 205 N C 1.921 177.412 175.510 -0.031 0.000 1.019 205 N CA 1.014 54.058 53.050 -0.009 0.000 0.857 205 N CB -0.395 38.108 38.487 0.028 0.000 0.997 205 N HN 0.440 nan 8.380 nan 0.000 0.426 206 R N 0.369 120.861 120.500 -0.012 0.000 2.081 206 R HA 0.028 4.352 4.340 -0.026 0.000 0.235 206 R C 2.149 178.449 176.300 -0.000 0.000 1.131 206 R CA 0.685 56.784 56.100 -0.003 0.000 0.960 206 R CB -0.311 30.008 30.300 0.031 0.000 0.856 206 R HN 0.218 nan 8.270 nan 0.000 0.436 207 L N -0.074 121.133 121.223 -0.027 0.000 2.017 207 L HA -0.152 4.173 4.340 -0.026 0.000 0.208 207 L C 2.270 179.100 176.870 -0.067 0.000 1.073 207 L CA 1.687 56.495 54.840 -0.053 0.000 0.745 207 L CB -0.556 41.449 42.059 -0.089 0.000 0.894 207 L HN 0.315 nan 8.230 nan 0.000 0.432 208 A N -0.554 122.206 122.820 -0.099 0.000 1.865 208 A HA -0.196 4.108 4.320 -0.026 0.000 0.217 208 A C 2.160 179.609 177.584 -0.225 0.000 1.191 208 A CA 2.084 54.039 52.037 -0.136 0.000 0.623 208 A CB -0.963 17.980 19.000 -0.094 0.000 0.826 208 A HN 0.322 nan 8.150 nan 0.000 0.444 209 V N -0.365 119.403 119.914 -0.242 0.000 2.515 209 V HA -0.237 3.867 4.120 -0.026 0.000 0.250 209 V C 2.503 178.424 176.094 -0.289 0.000 1.058 209 V CA 2.043 64.083 62.300 -0.432 0.000 1.064 209 V CB -1.032 30.600 31.823 -0.317 0.000 0.675 209 V HN 0.727 nan 8.190 nan 0.000 0.461 210 H N 0.171 119.118 119.070 -0.205 0.000 2.321 210 H HA -0.103 4.438 4.556 -0.026 0.000 0.300 210 H C 2.216 177.462 175.328 -0.137 0.000 1.087 210 H CA 2.010 57.979 56.048 -0.131 0.000 1.319 210 H CB -0.037 29.672 29.762 -0.089 0.000 1.379 210 H HN 0.342 nan 8.280 nan 0.000 0.501 211 L N -0.278 120.956 121.223 0.019 0.000 2.056 211 L HA -0.201 4.124 4.340 -0.026 0.000 0.207 211 L C 3.002 179.821 176.870 -0.084 0.000 1.078 211 L CA 1.163 55.984 54.840 -0.032 0.000 0.749 211 L CB -0.336 41.666 42.059 -0.095 0.000 0.901 211 L HN 0.235 nan 8.230 nan 0.000 0.433 212 M N -0.823 118.661 119.600 -0.193 0.000 2.132 212 M HA -0.182 4.283 4.480 -0.026 0.000 0.263 212 M C 2.349 178.625 176.300 -0.039 0.000 1.065 212 M CA 1.617 56.810 55.300 -0.179 0.000 1.122 212 M CB -0.396 31.978 32.600 -0.377 0.000 1.365 212 M HN 0.218 nan 8.290 nan 0.000 0.411 213 L N 0.178 121.357 121.223 -0.074 0.000 1.990 213 L HA -0.265 4.060 4.340 -0.026 0.000 0.213 213 L C 2.441 179.324 176.870 0.021 0.000 1.072 213 L CA 1.653 56.511 54.840 0.030 0.000 0.755 213 L CB -0.704 41.325 42.059 -0.050 0.000 0.889 213 L HN 0.358 nan 8.230 nan 0.000 0.432 214 E N -0.677 119.527 120.200 0.005 0.000 2.051 214 E HA -0.256 4.079 4.350 -0.026 0.000 0.192 214 E C 2.248 178.865 176.600 0.029 0.000 0.991 214 E CA 1.003 57.420 56.400 0.028 0.000 0.799 214 E CB -0.045 29.695 29.700 0.066 0.000 0.748 214 E HN 0.372 nan 8.360 nan 0.000 0.449 215 Q N 0.261 120.072 119.800 0.018 0.000 2.291 215 Q HA -0.050 4.275 4.340 -0.026 0.000 0.206 215 Q C 1.785 177.807 176.000 0.037 0.000 0.976 215 Q CA 0.844 56.658 55.803 0.018 0.000 0.875 215 Q CB -0.073 28.659 28.738 -0.011 0.000 0.927 215 Q HN 0.313 nan 8.270 nan 0.000 0.450 216 L N -1.064 120.186 121.223 0.045 0.000 2.627 216 L HA 0.134 4.458 4.340 -0.026 0.000 0.233 216 L C 0.931 177.827 176.870 0.043 0.000 1.144 216 L CA 0.404 55.273 54.840 0.049 0.000 0.892 216 L CB -0.324 41.779 42.059 0.074 0.000 1.039 216 L HN 0.369 nan 8.230 nan 0.000 0.442 217 G N -0.842 107.985 108.800 0.045 0.000 2.148 217 G HA2 -0.274 3.670 3.960 -0.026 0.000 0.254 217 G HA3 -0.274 3.670 3.960 -0.026 0.000 0.254 217 G C 0.363 175.284 174.900 0.034 0.000 0.981 217 G CA 0.140 45.266 45.100 0.043 0.000 0.670 217 G HN 0.375 nan 8.290 nan 0.000 0.528 218 C N -0.279 119.040 119.300 0.032 0.000 2.470 218 C HA 0.666 5.111 4.460 -0.026 0.000 0.350 218 C C 0.841 175.839 174.990 0.013 0.000 1.341 218 C CA -0.377 58.656 59.018 0.026 0.000 2.440 218 C CB 1.434 29.193 27.740 0.031 0.000 2.295 218 C HN 0.536 nan 8.230 nan 0.000 0.645 219 E N 0.505 120.710 120.200 0.007 0.000 2.186 219 E HA 0.442 4.776 4.350 -0.026 0.000 0.255 219 E C -1.478 175.105 176.600 -0.028 0.000 0.881 219 E CA -0.138 56.261 56.400 -0.002 0.000 0.752 219 E CB 1.073 30.780 29.700 0.013 0.000 1.176 219 E HN 0.485 nan 8.360 nan 0.000 0.421 220 V N 6.119 125.985 119.914 -0.079 0.000 2.432 220 V HA 0.281 4.386 4.120 -0.026 0.000 0.275 220 V C 0.168 176.201 176.094 -0.100 0.000 1.043 220 V CA -0.373 61.824 62.300 -0.172 0.000 0.925 220 V CB 1.043 32.568 31.823 -0.498 0.000 0.985 220 V HN 0.582 nan 8.190 nan 0.000 0.466 221 I N 4.564 125.100 120.570 -0.056 0.000 2.412 221 I HA 0.304 4.459 4.170 -0.026 0.000 0.279 221 I C 0.307 176.435 176.117 0.018 0.000 1.063 221 I CA 0.128 61.430 61.300 0.003 0.000 1.193 221 I CB 0.478 38.494 38.000 0.028 0.000 1.370 221 I HN 0.601 nan 8.210 nan 0.000 0.479 222 N N 5.077 123.801 118.700 0.040 0.000 2.415 222 N HA 0.182 4.907 4.740 -0.026 0.000 0.246 222 N C 0.657 176.230 175.510 0.106 0.000 1.078 222 N CA -0.426 52.678 53.050 0.091 0.000 0.942 222 N CB 0.742 39.360 38.487 0.219 0.000 1.140 222 N HN 0.458 nan 8.380 nan 0.000 0.501 223 L N 3.189 124.486 121.223 0.124 0.000 2.509 223 L HA 0.356 4.681 4.340 -0.026 0.000 0.222 223 L C 1.496 178.420 176.870 0.090 0.000 1.123 223 L CA 0.861 55.758 54.840 0.096 0.000 0.856 223 L CB -1.505 40.607 42.059 0.088 0.000 0.985 223 L HN 0.863 nan 8.230 nan 0.000 0.456 224 G N -0.115 108.759 108.800 0.123 0.000 2.632 224 G HA2 -0.268 3.676 3.960 -0.026 0.000 0.224 224 G HA3 -0.268 3.676 3.960 -0.026 0.000 0.224 224 G C -0.041 174.927 174.900 0.114 0.000 1.341 224 G CA -0.316 44.844 45.100 0.100 0.000 0.880 224 G HN 0.074 nan 8.290 nan 0.000 0.566 225 I N 1.313 121.932 120.570 0.082 0.000 2.471 225 I HA 0.219 4.374 4.170 -0.026 0.000 0.286 225 I C 0.590 176.739 176.117 0.054 0.000 1.079 225 I CA -0.537 60.813 61.300 0.082 0.000 1.398 225 I CB 0.575 38.614 38.000 0.065 0.000 1.403 225 I HN 0.256 nan 8.210 nan 0.000 0.530 226 I N 6.480 127.082 120.570 0.054 0.000 2.396 226 I HA 0.204 4.359 4.170 -0.026 0.000 0.292 226 I C 0.650 176.787 176.117 0.033 0.000 0.999 226 I CA -0.559 60.737 61.300 -0.007 0.000 1.310 226 I CB 1.055 38.998 38.000 -0.095 0.000 1.404 226 I HN 0.654 nan 8.210 nan 0.000 0.496 227 R N 2.777 123.288 120.500 0.019 0.000 2.489 227 R HA 0.067 4.392 4.340 -0.026 0.000 0.287 227 R C -0.191 176.147 176.300 0.064 0.000 1.053 227 R CA -0.520 55.600 56.100 0.034 0.000 1.036 227 R CB 0.108 30.418 30.300 0.016 0.000 0.966 227 R HN 0.401 nan 8.270 nan 0.000 0.432 228 D N 2.168 122.619 120.400 0.086 0.000 2.813 228 D HA -0.111 4.513 4.640 -0.026 0.000 0.236 228 D C -1.046 175.286 176.300 0.053 0.000 1.135 228 D CA 1.309 55.393 54.000 0.140 0.000 1.515 228 D CB -0.487 40.377 40.800 0.106 0.000 1.148 228 D HN 0.662 nan 8.370 nan 0.000 0.487 229 D N -0.380 120.021 120.400 0.003 0.000 2.871 229 D HA 0.193 4.817 4.640 -0.026 0.000 0.209 229 D C -2.185 173.955 176.300 -0.267 0.000 1.292 229 D CA -1.261 52.605 54.000 -0.223 0.000 0.869 229 D CB 1.487 42.245 40.800 -0.070 0.000 1.663 229 D HN -0.180 nan 8.370 nan 0.000 0.557 230 P HA -0.202 nan 4.420 nan 0.000 0.214 230 P C 1.073 178.269 177.300 -0.174 0.000 1.163 230 P CA 1.288 64.189 63.100 -0.333 0.000 0.889 230 P CB 0.035 31.443 31.700 -0.487 0.000 0.790 231 H N -0.726 118.304 119.070 -0.066 0.000 2.353 231 H HA -0.007 4.533 4.556 -0.026 0.000 0.300 231 H C 1.959 177.271 175.328 -0.026 0.000 1.090 231 H CA 1.654 57.680 56.048 -0.036 0.000 1.327 231 H CB -0.922 28.812 29.762 -0.047 0.000 1.383 231 H HN 0.088 nan 8.280 nan 0.000 0.508 232 A N 1.515 124.386 122.820 0.084 0.000 1.933 232 A HA -0.093 4.211 4.320 -0.026 0.000 0.218 232 A C 2.586 180.160 177.584 -0.018 0.000 1.175 232 A CA 0.941 52.991 52.037 0.021 0.000 0.628 232 A CB -0.646 18.359 19.000 0.008 0.000 0.814 232 A HN 0.313 nan 8.150 nan 0.000 0.444 233 L N -1.190 120.050 121.223 0.029 0.000 2.068 233 L HA -0.055 4.269 4.340 -0.026 0.000 0.204 233 L C 2.632 179.546 176.870 0.073 0.000 1.076 233 L CA 1.535 56.391 54.840 0.025 0.000 0.753 233 L CB -0.585 41.610 42.059 0.226 0.000 0.910 233 L HN 0.416 nan 8.230 nan 0.000 0.439 234 R N -0.264 120.316 120.500 0.134 0.000 2.103 234 R HA -0.213 4.111 4.340 -0.026 0.000 0.242 234 R C 2.226 178.582 176.300 0.093 0.000 1.142 234 R CA 1.822 58.007 56.100 0.142 0.000 0.960 234 R CB -0.257 30.086 30.300 0.072 0.000 0.858 234 R HN 0.521 nan 8.270 nan 0.000 0.439 235 A N 0.003 122.841 122.820 0.030 0.000 1.969 235 A HA -0.040 4.264 4.320 -0.026 0.000 0.218 235 A C 2.209 179.757 177.584 -0.060 0.000 1.169 235 A CA 1.478 53.513 52.037 -0.004 0.000 0.635 235 A CB -0.463 18.530 19.000 -0.013 0.000 0.810 235 A HN 0.472 nan 8.150 nan 0.000 0.445 236 A N -1.112 121.603 122.820 -0.175 0.000 1.897 236 A HA 0.074 4.379 4.320 -0.026 0.000 0.215 236 A C 1.957 179.335 177.584 -0.342 0.000 1.181 236 A CA 1.169 52.971 52.037 -0.391 0.000 0.620 236 A CB -0.732 17.785 19.000 -0.805 0.000 0.821 236 A HN 0.457 nan 8.150 nan 0.000 0.443 237 F N 0.242 120.068 119.950 -0.207 0.000 2.126 237 F HA -0.208 4.303 4.527 -0.026 0.000 0.299 237 F C 2.176 177.964 175.800 -0.020 0.000 1.096 237 F CA 1.616 59.596 58.000 -0.034 0.000 1.255 237 F CB -0.285 38.692 39.000 -0.037 0.000 0.997 237 F HN 0.144 nan 8.300 nan 0.000 0.479 238 I N -0.095 120.563 120.570 0.146 0.000 2.179 238 I HA -0.302 3.853 4.170 -0.026 0.000 0.242 238 I C 2.454 178.598 176.117 0.045 0.000 1.088 238 I CA 1.758 63.102 61.300 0.072 0.000 1.357 238 I CB -0.592 37.431 38.000 0.038 0.000 1.051 238 I HN 0.165 nan 8.210 nan 0.000 0.409 239 E N 1.418 121.626 120.200 0.013 0.000 2.118 239 E HA -0.264 4.071 4.350 -0.026 0.000 0.195 239 E C 2.137 178.756 176.600 0.032 0.000 0.992 239 E CA 1.567 57.970 56.400 0.004 0.000 0.804 239 E CB -0.011 29.671 29.700 -0.030 0.000 0.741 239 E HN 0.507 nan 8.360 nan 0.000 0.458 240 A N 1.084 123.942 122.820 0.062 0.000 1.903 240 A HA -0.137 4.167 4.320 -0.026 0.000 0.213 240 A C 2.068 179.719 177.584 0.112 0.000 1.185 240 A CA 1.316 53.422 52.037 0.114 0.000 0.628 240 A CB -0.400 18.730 19.000 0.216 0.000 0.830 240 A HN 0.511 nan 8.150 nan 0.000 0.446 241 D N 0.347 120.820 120.400 0.121 0.000 2.317 241 D HA -0.115 4.510 4.640 -0.026 0.000 0.211 241 D C 1.882 178.204 176.300 0.037 0.000 0.966 241 D CA 1.482 55.532 54.000 0.084 0.000 0.876 241 D CB 0.033 40.883 40.800 0.083 0.000 0.927 241 D HN 0.458 nan 8.370 nan 0.000 0.519 242 S N 0.116 115.837 115.700 0.035 0.000 2.428 242 S HA -0.187 4.267 4.470 -0.026 0.000 0.230 242 S C 1.827 176.438 174.600 0.018 0.000 1.014 242 S CA 0.997 59.207 58.200 0.017 0.000 0.957 242 S CB -0.286 62.923 63.200 0.014 0.000 0.784 242 S HN 0.531 nan 8.310 nan 0.000 0.499 243 Q N 0.125 119.944 119.800 0.031 0.000 2.139 243 Q HA 0.715 5.039 4.340 -0.026 0.000 0.219 243 Q C 0.020 176.042 176.000 0.035 0.000 0.805 243 Q CA -0.173 55.647 55.803 0.029 0.000 1.024 243 Q CB 0.738 29.493 28.738 0.028 0.000 1.163 243 Q HN 0.527 nan 8.270 nan 0.000 0.485 244 A N 0.003 122.848 122.820 0.042 0.000 2.612 244 A HA 0.409 4.713 4.320 -0.026 0.000 0.293 244 A C -0.837 176.779 177.584 0.054 0.000 1.075 244 A CA -0.562 51.507 52.037 0.052 0.000 0.680 244 A CB 1.237 20.278 19.000 0.069 0.000 1.279 244 A HN 0.108 nan 8.150 nan 0.000 0.411 245 D N -0.407 120.036 120.400 0.070 0.000 2.183 245 D HA 0.145 4.769 4.640 -0.026 0.000 0.205 245 D C 0.388 176.774 176.300 0.143 0.000 0.962 245 D CA 1.579 55.634 54.000 0.092 0.000 0.849 245 D CB 0.350 41.222 40.800 0.119 0.000 0.978 245 D HN 0.247 nan 8.370 nan 0.000 0.488 246 V N 0.924 120.926 119.914 0.146 0.000 2.823 246 V HA 0.400 4.504 4.120 -0.026 0.000 0.312 246 V C -0.257 175.925 176.094 0.146 0.000 1.072 246 V CA -0.835 61.575 62.300 0.183 0.000 0.937 246 V CB 3.014 34.948 31.823 0.185 0.000 1.013 246 V HN -0.257 nan 8.190 nan 0.000 0.430 247 V N 4.895 124.913 119.914 0.173 0.000 2.588 247 V HA 0.580 4.685 4.120 -0.026 0.000 0.304 247 V C -0.579 175.530 176.094 0.025 0.000 1.042 247 V CA -0.417 61.982 62.300 0.166 0.000 0.877 247 V CB 1.965 34.004 31.823 0.361 0.000 0.996 247 V HN 0.671 nan 8.190 nan 0.000 0.425 248 I N 2.897 123.387 120.570 -0.134 0.000 2.466 248 I HA 0.378 4.532 4.170 -0.026 0.000 0.289 248 I C 0.026 175.860 176.117 -0.471 0.000 1.026 248 I CA -0.390 60.742 61.300 -0.279 0.000 1.078 248 I CB 2.152 40.082 38.000 -0.118 0.000 1.249 248 I HN 0.602 nan 8.210 nan 0.000 0.429 249 S N 3.298 118.724 115.700 -0.456 0.000 2.439 249 S HA 0.153 4.607 4.470 -0.026 0.000 0.282 249 S C 1.158 175.639 174.600 -0.199 0.000 1.170 249 S CA -0.451 57.522 58.200 -0.378 0.000 1.054 249 S CB 0.758 63.926 63.200 -0.054 0.000 0.956 249 S HN 0.751 nan 8.310 nan 0.000 0.490 250 S N 3.669 119.278 115.700 -0.152 0.000 2.496 250 S HA 0.422 4.877 4.470 -0.026 0.000 0.224 250 S C 0.900 175.501 174.600 0.002 0.000 0.996 250 S CA 0.156 58.325 58.200 -0.052 0.000 0.927 250 S CB -0.203 62.969 63.200 -0.047 0.000 0.774 250 S HN 1.309 nan 8.310 nan 0.000 0.524 251 G N -1.938 106.868 108.800 0.009 0.000 2.405 251 G HA2 0.525 4.470 3.960 -0.026 0.000 0.303 251 G HA3 0.525 4.470 3.960 -0.026 0.000 0.303 251 G C 0.145 175.084 174.900 0.065 0.000 1.644 251 G CA -0.246 44.883 45.100 0.049 0.000 0.899 251 G HN 1.167 nan 8.290 nan 0.000 0.667 252 G N -1.035 107.807 108.800 0.071 0.000 2.612 252 G HA2 0.008 3.953 3.960 -0.026 0.000 0.200 252 G HA3 0.008 3.953 3.960 -0.026 0.000 0.200 252 G C 0.456 175.395 174.900 0.065 0.000 1.053 252 G CA 0.542 45.684 45.100 0.070 0.000 0.707 252 G HN 1.729 nan 8.290 nan 0.000 0.497 253 V N 2.380 122.365 119.914 0.119 0.000 2.686 253 V HA 0.575 4.680 4.120 -0.026 0.000 0.295 253 V C 1.357 177.526 176.094 0.126 0.000 1.055 253 V CA 0.515 62.909 62.300 0.157 0.000 1.050 253 V CB 1.542 33.568 31.823 0.338 0.000 0.984 253 V HN 0.739 nan 8.190 nan 0.000 0.482 254 S N 3.107 118.841 115.700 0.057 0.000 2.558 254 S HA 0.087 4.541 4.470 -0.026 0.000 0.288 254 S C 0.438 175.104 174.600 0.110 0.000 1.318 254 S CA -0.120 58.078 58.200 -0.004 0.000 1.056 254 S CB 0.836 63.951 63.200 -0.142 0.000 0.853 254 S HN 1.110 nan 8.310 nan 0.000 0.505 255 V N 2.636 122.585 119.914 0.058 0.000 2.933 255 V HA 0.738 4.842 4.120 -0.026 0.000 0.374 255 V C 1.059 177.103 176.094 -0.083 0.000 1.321 255 V CA 0.368 62.785 62.300 0.195 0.000 1.290 255 V CB -0.655 31.284 31.823 0.192 0.000 1.346 255 V HN 1.202 nan 8.190 nan 0.000 0.560 256 G N 0.505 108.897 108.800 -0.681 0.000 3.638 256 G HA2 -0.173 3.772 3.960 -0.026 0.000 0.196 256 G HA3 -0.173 3.772 3.960 -0.026 0.000 0.196 256 G C 0.013 174.638 174.900 -0.458 0.000 1.315 256 G CA -0.122 44.516 45.100 -0.770 0.000 0.944 256 G HN 0.543 nan 8.290 nan 0.000 0.434 257 E N 1.898 121.949 120.200 -0.247 0.000 2.765 257 E HA 0.443 4.777 4.350 -0.026 0.000 0.256 257 E C 0.715 177.206 176.600 -0.182 0.000 0.935 257 E CA 0.866 57.172 56.400 -0.157 0.000 0.954 257 E CB 0.751 30.395 29.700 -0.092 0.000 0.908 257 E HN 0.894 nan 8.360 nan 0.000 0.500 258 A N 4.997 127.737 122.820 -0.133 0.000 2.451 258 A HA 0.425 4.730 4.320 -0.026 0.000 0.266 258 A C -0.435 177.098 177.584 -0.086 0.000 1.119 258 A CA 0.152 52.120 52.037 -0.114 0.000 0.786 258 A CB -0.073 18.882 19.000 -0.074 0.000 1.061 258 A HN 0.676 nan 8.150 nan 0.000 0.503 259 D N 0.125 120.466 120.400 -0.098 0.000 2.738 259 D HA 0.195 4.819 4.640 -0.026 0.000 0.308 259 D C 0.350 176.601 176.300 -0.081 0.000 1.311 259 D CA -0.093 53.863 54.000 -0.073 0.000 0.799 259 D CB -0.160 40.576 40.800 -0.107 0.000 1.332 259 D HN 0.404 nan 8.370 nan 0.000 0.441 260 Y N -0.969 119.321 120.300 -0.017 0.000 2.241 260 Y HA -0.137 4.398 4.550 -0.026 0.000 0.286 260 Y C 2.205 178.102 175.900 -0.006 0.000 1.166 260 Y CA 2.098 60.185 58.100 -0.022 0.000 1.203 260 Y CB -1.839 36.603 38.460 -0.031 0.000 0.977 260 Y HN 0.487 nan 8.280 nan 0.000 0.529 261 T N -0.959 113.249 114.554 -0.578 0.000 2.635 261 T HA -0.329 4.005 4.350 -0.026 0.000 0.267 261 T C 1.805 176.452 174.700 -0.089 0.000 1.040 261 T CA 1.918 63.854 62.100 -0.274 0.000 1.156 261 T CB -0.624 68.068 68.868 -0.294 0.000 0.863 261 T HN 0.502 nan 8.240 nan 0.000 0.430 262 K N 1.253 121.586 120.400 -0.113 0.000 2.063 262 K HA -0.165 4.139 4.320 -0.026 0.000 0.208 262 K C 2.618 179.197 176.600 -0.035 0.000 1.048 262 K CA 2.047 58.293 56.287 -0.068 0.000 0.928 262 K CB -0.633 31.773 32.500 -0.157 0.000 0.713 262 K HN 0.678 nan 8.250 nan 0.000 0.442 263 T N -0.979 113.557 114.554 -0.030 0.000 2.867 263 T HA -0.083 4.252 4.350 -0.026 0.000 0.268 263 T C 1.940 176.613 174.700 -0.046 0.000 1.057 263 T CA 1.241 63.329 62.100 -0.020 0.000 1.136 263 T CB -0.380 68.490 68.868 0.003 0.000 0.874 263 T HN 0.208 nan 8.240 nan 0.000 0.466 264 I N 0.858 121.403 120.570 -0.043 0.000 2.226 264 I HA -0.085 4.069 4.170 -0.026 0.000 0.245 264 I C 2.530 178.477 176.117 -0.283 0.000 1.100 264 I CA 1.076 62.313 61.300 -0.106 0.000 1.374 264 I CB -0.389 37.607 38.000 -0.007 0.000 1.057 264 I HN 0.221 nan 8.210 nan 0.000 0.413 265 L N 0.595 121.629 121.223 -0.314 0.000 1.976 265 L HA -0.231 4.094 4.340 -0.026 0.000 0.209 265 L C 2.586 179.288 176.870 -0.279 0.000 1.071 265 L CA 1.868 56.440 54.840 -0.446 0.000 0.746 265 L CB -0.824 41.060 42.059 -0.292 0.000 0.890 265 L HN 0.322 nan 8.230 nan 0.000 0.432 266 E N -0.215 119.911 120.200 -0.123 0.000 2.333 266 E HA -0.258 4.077 4.350 -0.026 0.000 0.198 266 E C 1.848 178.385 176.600 -0.105 0.000 1.007 266 E CA 0.992 57.343 56.400 -0.082 0.000 0.845 266 E CB -0.285 29.414 29.700 -0.002 0.000 0.766 266 E HN 0.552 nan 8.360 nan 0.000 0.507 267 E N 1.214 121.338 120.200 -0.126 0.000 2.051 267 E HA -0.091 4.244 4.350 -0.026 0.000 0.189 267 E C 1.869 178.382 176.600 -0.146 0.000 0.979 267 E CA 0.616 56.947 56.400 -0.114 0.000 0.803 267 E CB 0.100 29.741 29.700 -0.097 0.000 0.761 267 E HN 0.326 nan 8.360 nan 0.000 0.451 268 L N -0.077 121.012 121.223 -0.223 0.000 2.591 268 L HA 0.250 4.574 4.340 -0.026 0.000 0.228 268 L C 0.829 177.551 176.870 -0.247 0.000 1.133 268 L CA 0.159 54.853 54.840 -0.242 0.000 0.880 268 L CB 0.766 42.620 42.059 -0.341 0.000 1.033 268 L HN 0.114 nan 8.230 nan 0.000 0.450 269 G N -0.970 107.685 108.800 -0.241 0.000 2.451 269 G HA2 0.293 4.237 3.960 -0.026 0.000 0.292 269 G HA3 0.293 4.237 3.960 -0.026 0.000 0.292 269 G C -1.653 173.133 174.900 -0.191 0.000 1.427 269 G CA -0.655 44.310 45.100 -0.225 0.000 0.792 269 G HN -0.166 nan 8.290 nan 0.000 0.498 270 E N 0.402 120.502 120.200 -0.168 0.000 2.055 270 E HA 0.509 4.844 4.350 -0.026 0.000 0.274 270 E C -0.789 175.702 176.600 -0.181 0.000 0.949 270 E CA -0.230 56.091 56.400 -0.132 0.000 0.775 270 E CB 1.945 31.599 29.700 -0.077 0.000 1.097 270 E HN 0.378 nan 8.360 nan 0.000 0.404 271 I N 1.966 122.389 120.570 -0.244 0.000 2.500 271 I HA 0.293 4.447 4.170 -0.026 0.000 0.286 271 I C -0.233 175.504 176.117 -0.633 0.000 1.063 271 I CA -0.720 60.337 61.300 -0.405 0.000 1.062 271 I CB 1.763 39.506 38.000 -0.429 0.000 1.223 271 I HN 0.434 nan 8.210 nan 0.000 0.435 272 A N 6.358 128.814 122.820 -0.606 0.000 2.386 272 A HA 0.668 4.972 4.320 -0.026 0.000 0.248 272 A C -1.020 175.951 177.584 -1.021 0.000 1.082 272 A CA 0.290 51.938 52.037 -0.648 0.000 0.789 272 A CB 0.162 18.794 19.000 -0.614 0.000 1.025 272 A HN 0.542 nan 8.150 nan 0.000 0.490 273 F N 1.038 120.883 119.950 -0.174 0.000 2.496 273 F HA 0.420 4.932 4.527 -0.026 0.000 0.341 273 F C -0.645 175.254 175.800 0.165 0.000 1.134 273 F CA -0.380 57.581 58.000 -0.064 0.000 0.968 273 F CB 1.358 40.364 39.000 0.010 0.000 1.205 273 F HN 0.506 nan 8.300 nan 0.000 0.436 274 W N 2.701 124.168 121.300 0.278 0.000 2.551 274 W HA 0.513 5.157 4.660 -0.026 0.000 0.330 274 W C -0.433 176.204 176.519 0.197 0.000 1.063 274 W CA -1.629 55.844 57.345 0.213 0.000 1.222 274 W CB 1.584 31.172 29.460 0.213 0.000 1.349 274 W HN 0.260 nan 8.180 nan 0.000 0.536 275 K N 3.447 124.067 120.400 0.367 0.000 2.414 275 K HA 0.316 4.621 4.320 -0.026 0.000 0.251 275 K C -0.620 176.075 176.600 0.157 0.000 1.037 275 K CA -0.920 55.505 56.287 0.230 0.000 0.980 275 K CB 1.070 33.670 32.500 0.168 0.000 1.280 275 K HN 0.023 nan 8.250 nan 0.000 0.451 276 L N 1.746 123.062 121.223 0.154 0.000 2.395 276 L HA 0.220 4.545 4.340 -0.026 0.000 0.269 276 L C 0.605 177.504 176.870 0.048 0.000 1.133 276 L CA 0.030 54.911 54.840 0.068 0.000 0.812 276 L CB 0.982 43.073 42.059 0.053 0.000 1.125 276 L HN 0.611 nan 8.230 nan 0.000 0.452 277 A N 6.178 129.009 122.820 0.018 0.000 3.015 277 A HA 0.565 4.869 4.320 -0.026 0.000 0.293 277 A C -0.094 177.514 177.584 0.040 0.000 1.572 277 A CA -0.236 51.816 52.037 0.025 0.000 1.274 277 A CB -1.093 17.911 19.000 0.007 0.000 1.156 277 A HN 0.622 nan 8.150 nan 0.000 0.562 278 I N -2.462 118.141 120.570 0.054 0.000 3.191 278 I HA 0.735 4.890 4.170 -0.026 0.000 0.313 278 I C -0.952 175.212 176.117 0.077 0.000 1.193 278 I CA -1.291 60.060 61.300 0.085 0.000 0.968 278 I CB 2.433 40.476 38.000 0.071 0.000 1.262 278 I HN 0.196 nan 8.210 nan 0.000 0.456 279 K N 3.688 124.152 120.400 0.106 0.000 2.507 279 K HA 0.622 4.926 4.320 -0.026 0.000 0.251 279 K C -2.953 173.713 176.600 0.110 0.000 0.943 279 K CA -1.568 54.768 56.287 0.082 0.000 0.794 279 K CB 2.698 35.233 32.500 0.059 0.000 1.188 279 K HN 0.431 nan 8.250 nan 0.000 0.428 280 P HA 0.408 nan 4.420 nan 0.000 0.280 280 P C -0.084 177.247 177.300 0.052 0.000 1.272 280 P CA 0.309 63.444 63.100 0.058 0.000 0.819 280 P CB 1.097 32.833 31.700 0.060 0.000 1.122 281 G N -0.195 108.647 108.800 0.069 0.000 2.728 281 G HA2 -0.113 3.831 3.960 -0.026 0.000 0.294 281 G HA3 -0.113 3.831 3.960 -0.026 0.000 0.294 281 G C -0.166 174.782 174.900 0.080 0.000 1.342 281 G CA 0.468 45.617 45.100 0.080 0.000 0.866 281 G HN 0.885 nan 8.290 nan 0.000 0.534 282 K N -1.451 119.012 120.400 0.105 0.000 3.156 282 K HA 0.166 4.471 4.320 -0.026 0.000 0.253 282 K C -2.319 174.389 176.600 0.182 0.000 2.437 282 K CA 0.649 57.008 56.287 0.120 0.000 1.524 282 K CB -0.094 32.469 32.500 0.105 0.000 2.703 282 K HN 0.617 nan 8.250 nan 0.000 0.495 283 P HA 0.270 nan 4.420 nan 0.000 0.276 283 P C -1.185 176.343 177.300 0.379 0.000 1.244 283 P CA 0.023 63.282 63.100 0.265 0.000 0.801 283 P CB 0.718 32.539 31.700 0.202 0.000 1.006 284 F N 0.333 120.408 119.950 0.208 0.000 2.654 284 F HA 0.553 5.065 4.527 -0.026 0.000 0.314 284 F C -1.662 174.193 175.800 0.092 0.000 1.116 284 F CA -0.541 57.554 58.000 0.158 0.000 1.017 284 F CB 1.447 40.558 39.000 0.186 0.000 1.285 284 F HN 0.480 nan 8.300 nan 0.000 0.448 285 A N 5.109 127.556 122.820 -0.622 0.000 2.337 285 A HA 0.868 5.172 4.320 -0.026 0.000 0.329 285 A C -2.051 175.040 177.584 -0.822 0.000 1.146 285 A CA -0.527 51.164 52.037 -0.577 0.000 0.800 285 A CB 1.009 19.920 19.000 -0.148 0.000 1.220 285 A HN 0.904 nan 8.150 nan 0.000 0.472 286 F N 1.019 120.479 119.950 -0.817 0.000 2.635 286 F HA 0.640 5.151 4.527 -0.026 0.000 0.314 286 F C 0.047 175.639 175.800 -0.345 0.000 1.119 286 F CA 0.728 58.394 58.000 -0.556 0.000 1.000 286 F CB 1.557 40.244 39.000 -0.521 0.000 1.278 286 F HN 1.295 nan 8.300 nan 0.000 0.446 287 G N 3.951 112.179 108.800 -0.953 0.000 2.335 287 G HA2 0.307 4.251 3.960 -0.026 0.000 0.291 287 G HA3 0.307 4.251 3.960 -0.026 0.000 0.291 287 G C -2.280 172.422 174.900 -0.330 0.000 1.261 287 G CA -0.996 43.753 45.100 -0.586 0.000 0.871 287 G HN 0.487 nan 8.290 nan 0.000 0.491 288 K N 0.960 121.230 120.400 -0.217 0.000 2.339 288 K HA 0.590 4.894 4.320 -0.026 0.000 0.264 288 K C 0.143 176.585 176.600 -0.264 0.000 0.986 288 K CA -0.416 55.691 56.287 -0.301 0.000 0.866 288 K CB 0.915 33.228 32.500 -0.311 0.000 1.103 288 K HN 0.448 nan 8.250 nan 0.000 0.441 289 L N 0.922 121.996 121.223 -0.248 0.000 2.567 289 L HA 0.236 4.561 4.340 -0.026 0.000 0.238 289 L C 1.950 178.691 176.870 -0.214 0.000 1.168 289 L CA -0.430 54.289 54.840 -0.201 0.000 0.817 289 L CB 0.268 42.260 42.059 -0.113 0.000 1.409 289 L HN 0.592 nan 8.230 nan 0.000 0.502 290 S N 0.279 115.885 115.700 -0.157 0.000 2.372 290 S HA -0.145 4.310 4.470 -0.026 0.000 0.227 290 S C 0.702 175.203 174.600 -0.164 0.000 1.044 290 S CA 1.599 59.715 58.200 -0.140 0.000 1.050 290 S CB -0.246 62.899 63.200 -0.093 0.000 0.901 290 S HN 0.667 nan 8.310 nan 0.000 0.447 291 N N 0.545 119.151 118.700 -0.157 0.000 2.598 291 N HA 0.204 4.929 4.740 -0.026 0.000 0.295 291 N C -1.315 174.088 175.510 -0.178 0.000 1.729 291 N CA 0.021 52.972 53.050 -0.164 0.000 0.877 291 N CB 1.176 39.609 38.487 -0.089 0.000 1.405 291 N HN 0.304 nan 8.380 nan 0.000 0.491 292 S N -0.925 114.614 115.700 -0.269 0.000 2.595 292 S HA 0.516 4.970 4.470 -0.026 0.000 0.270 292 S C -1.600 172.805 174.600 -0.324 0.000 1.145 292 S CA -1.018 57.062 58.200 -0.199 0.000 0.825 292 S CB 1.260 64.458 63.200 -0.003 0.000 1.107 292 S HN 0.245 nan 8.310 nan 0.000 0.461 293 W N 1.070 122.373 121.300 0.006 0.000 2.449 293 W HA 0.723 5.367 4.660 -0.026 0.000 0.331 293 W C -0.470 176.043 176.519 -0.011 0.000 1.119 293 W CA -0.547 56.749 57.345 -0.083 0.000 1.240 293 W CB 0.948 30.395 29.460 -0.023 0.000 1.251 293 W HN 0.638 nan 8.180 nan 0.000 0.576 294 F N 2.659 122.580 119.950 -0.049 0.000 2.480 294 F HA 0.672 5.184 4.527 -0.026 0.000 0.329 294 F C -0.847 174.901 175.800 -0.087 0.000 1.091 294 F CA -1.361 56.608 58.000 -0.052 0.000 0.972 294 F CB 0.877 39.822 39.000 -0.091 0.000 1.150 294 F HN 0.211 nan 8.300 nan 0.000 0.467 295 C N 4.364 123.054 119.300 -1.018 0.000 2.383 295 C HA 0.717 5.161 4.460 -0.026 0.000 0.330 295 C C 0.267 174.494 174.990 -1.272 0.000 1.168 295 C CA -0.955 57.519 59.018 -0.908 0.000 1.374 295 C CB 0.512 28.131 27.740 -0.202 0.000 2.014 295 C HN 1.087 nan 8.230 nan 0.000 0.439 296 G N 3.721 111.792 108.800 -1.215 0.000 2.437 296 G HA2 0.628 4.572 3.960 -0.026 0.000 0.315 296 G HA3 0.628 4.572 3.960 -0.026 0.000 0.315 296 G C -0.675 174.038 174.900 -0.311 0.000 1.210 296 G CA -0.280 44.477 45.100 -0.570 0.000 0.943 296 G HN 0.692 nan 8.290 nan 0.000 0.471 297 L N 3.960 125.133 121.223 -0.083 0.000 2.379 297 L HA 0.436 4.760 4.340 -0.026 0.000 0.269 297 L C -1.488 175.446 176.870 0.106 0.000 1.084 297 L CA -1.953 52.950 54.840 0.105 0.000 0.802 297 L CB 1.705 43.851 42.059 0.145 0.000 1.175 297 L HN 0.342 nan 8.230 nan 0.000 0.448 298 P HA 0.009 nan 4.420 nan 0.000 0.274 298 P C 0.410 177.777 177.300 0.112 0.000 1.264 298 P CA -0.220 62.958 63.100 0.129 0.000 0.795 298 P CB 0.598 32.386 31.700 0.146 0.000 1.064 299 G N -0.159 108.701 108.800 0.099 0.000 2.408 299 G HA2 -0.141 3.803 3.960 -0.026 0.000 0.215 299 G HA3 -0.141 3.803 3.960 -0.026 0.000 0.215 299 G C 0.716 175.681 174.900 0.107 0.000 1.156 299 G CA 0.217 45.371 45.100 0.091 0.000 0.793 299 G HN 0.677 nan 8.290 nan 0.000 0.535 300 N N 0.967 119.740 118.700 0.122 0.000 2.475 300 N HA 0.214 4.939 4.740 -0.026 0.000 0.267 300 N C -1.319 174.300 175.510 0.182 0.000 1.169 300 N CA -1.140 51.996 53.050 0.144 0.000 0.947 300 N CB 1.724 40.295 38.487 0.142 0.000 1.061 300 N HN -0.150 nan 8.380 nan 0.000 0.466 301 P HA -0.223 nan 4.420 nan 0.000 0.215 301 P C 1.242 178.783 177.300 0.401 0.000 1.157 301 P CA 0.822 64.105 63.100 0.304 0.000 0.874 301 P CB 0.192 32.098 31.700 0.343 0.000 0.790 302 V N 0.028 120.170 119.914 0.379 0.000 2.220 302 V HA -0.276 3.828 4.120 -0.026 0.000 0.246 302 V C 2.391 178.632 176.094 0.245 0.000 1.049 302 V CA 2.682 65.174 62.300 0.321 0.000 1.003 302 V CB -1.541 30.407 31.823 0.210 0.000 0.634 302 V HN 0.159 nan 8.190 nan 0.000 0.444 303 S N 0.613 116.426 115.700 0.188 0.000 2.374 303 S HA -0.280 4.175 4.470 -0.026 0.000 0.227 303 S C 2.157 176.854 174.600 0.161 0.000 1.037 303 S CA 1.596 59.885 58.200 0.147 0.000 1.024 303 S CB -0.730 62.551 63.200 0.136 0.000 0.861 303 S HN 0.679 nan 8.310 nan 0.000 0.456 304 A N 1.770 124.702 122.820 0.186 0.000 1.858 304 A HA -0.133 4.172 4.320 -0.026 0.000 0.216 304 A C 2.416 180.125 177.584 0.208 0.000 1.190 304 A CA 2.151 54.302 52.037 0.191 0.000 0.617 304 A CB -1.581 17.518 19.000 0.166 0.000 0.827 304 A HN 0.483 nan 8.150 nan 0.000 0.443 305 T N 0.573 115.247 114.554 0.198 0.000 2.622 305 T HA -0.167 4.168 4.350 -0.026 0.000 0.266 305 T C 1.878 176.698 174.700 0.200 0.000 1.047 305 T CA 1.423 63.620 62.100 0.162 0.000 1.159 305 T CB -0.477 68.379 68.868 -0.020 0.000 0.863 305 T HN 0.302 nan 8.240 nan 0.000 0.422 306 L N 0.965 122.282 121.223 0.157 0.000 2.042 306 L HA -0.166 4.158 4.340 -0.026 0.000 0.210 306 L C 2.386 179.234 176.870 -0.038 0.000 1.076 306 L CA 2.044 56.908 54.840 0.040 0.000 0.749 306 L CB -1.534 40.501 42.059 -0.040 0.000 0.893 306 L HN 0.330 nan 8.230 nan 0.000 0.432 307 T N 0.044 114.603 114.554 0.008 0.000 2.622 307 T HA -0.269 4.066 4.350 -0.026 0.000 0.266 307 T C 1.613 176.302 174.700 -0.019 0.000 1.047 307 T CA 1.924 63.992 62.100 -0.054 0.000 1.159 307 T CB -0.591 68.323 68.868 0.077 0.000 0.863 307 T HN 0.448 nan 8.240 nan 0.000 0.422 308 F N 0.530 120.495 119.950 0.025 0.000 2.120 308 F HA -0.226 4.285 4.527 -0.026 0.000 0.300 308 F C 2.136 177.948 175.800 0.020 0.000 1.095 308 F CA 1.463 59.486 58.000 0.038 0.000 1.249 308 F CB -0.434 38.603 39.000 0.061 0.000 0.995 308 F HN 0.258 nan 8.300 nan 0.000 0.480 309 Y N 0.237 120.570 120.300 0.055 0.000 2.286 309 Y HA -0.120 4.415 4.550 -0.026 0.000 0.293 309 Y C 2.193 178.004 175.900 -0.148 0.000 1.124 309 Y CA 1.377 59.499 58.100 0.037 0.000 1.178 309 Y CB -0.157 38.448 38.460 0.242 0.000 1.010 309 Y HN 0.054 nan 8.280 nan 0.000 0.536 310 Q N -0.498 119.267 119.800 -0.058 0.000 2.376 310 Q HA 0.123 4.448 4.340 -0.026 0.000 0.206 310 Q C 1.871 177.693 176.000 -0.296 0.000 0.921 310 Q CA 0.702 56.386 55.803 -0.198 0.000 0.911 310 Q CB 0.728 29.238 28.738 -0.380 0.000 1.032 310 Q HN 0.526 nan 8.270 nan 0.000 0.510 311 L N -1.266 119.730 121.223 -0.379 0.000 2.435 311 L HA 0.077 4.402 4.340 -0.026 0.000 0.195 311 L C 2.026 178.648 176.870 -0.412 0.000 1.072 311 L CA 0.320 54.890 54.840 -0.449 0.000 0.833 311 L CB 0.012 41.631 42.059 -0.734 0.000 1.081 311 L HN -0.101 nan 8.230 nan 0.000 0.485 312 V N -0.374 119.257 119.914 -0.472 0.000 2.407 312 V HA -0.203 3.901 4.120 -0.026 0.000 0.245 312 V C 2.293 178.047 176.094 -0.566 0.000 1.041 312 V CA 1.301 63.312 62.300 -0.481 0.000 1.040 312 V CB -0.388 31.075 31.823 -0.601 0.000 0.671 312 V HN 0.417 nan 8.190 nan 0.000 0.455 313 Q N 0.020 119.378 119.800 -0.736 0.000 1.998 313 Q HA -0.228 4.096 4.340 -0.026 0.000 0.209 313 Q C 0.051 175.859 176.000 -0.321 0.000 1.002 313 Q CA 2.894 58.386 55.803 -0.518 0.000 0.858 313 Q CB -1.282 27.149 28.738 -0.511 0.000 0.932 313 Q HN 0.506 nan 8.270 nan 0.000 0.416 314 P HA -0.200 nan 4.420 nan 0.000 0.216 314 P C 1.456 178.641 177.300 -0.192 0.000 1.150 314 P CA 1.077 64.049 63.100 -0.212 0.000 0.843 314 P CB -0.199 31.377 31.700 -0.207 0.000 0.787 315 L N -0.379 120.710 121.223 -0.224 0.000 1.970 315 L HA -0.156 4.169 4.340 -0.026 0.000 0.212 315 L C 2.553 179.345 176.870 -0.131 0.000 1.071 315 L CA 1.805 56.529 54.840 -0.194 0.000 0.751 315 L CB -1.547 40.399 42.059 -0.189 0.000 0.889 315 L HN -0.178 nan 8.230 nan 0.000 0.432 316 L N -0.561 120.590 121.223 -0.119 0.000 2.079 316 L HA -0.240 4.084 4.340 -0.026 0.000 0.210 316 L C 2.669 179.505 176.870 -0.057 0.000 1.081 316 L CA 1.255 56.058 54.840 -0.062 0.000 0.752 316 L CB -1.084 40.937 42.059 -0.064 0.000 0.896 316 L HN 0.443 nan 8.230 nan 0.000 0.433 317 A N 0.279 123.046 122.820 -0.088 0.000 1.877 317 A HA -0.257 4.048 4.320 -0.026 0.000 0.216 317 A C 2.421 179.973 177.584 -0.054 0.000 1.186 317 A CA 2.004 53.999 52.037 -0.070 0.000 0.620 317 A CB -0.472 18.474 19.000 -0.089 0.000 0.822 317 A HN 0.345 nan 8.150 nan 0.000 0.443 318 K N -0.460 119.900 120.400 -0.067 0.000 2.063 318 K HA -0.054 4.251 4.320 -0.026 0.000 0.208 318 K C 1.898 178.483 176.600 -0.023 0.000 1.048 318 K CA 1.310 57.566 56.287 -0.051 0.000 0.928 318 K CB -0.266 32.191 32.500 -0.073 0.000 0.713 318 K HN 0.445 nan 8.250 nan 0.000 0.442 319 L N 1.202 122.413 121.223 -0.019 0.000 2.201 319 L HA -0.129 4.195 4.340 -0.026 0.000 0.212 319 L C 2.254 179.144 176.870 0.033 0.000 1.105 319 L CA 1.751 56.606 54.840 0.026 0.000 0.775 319 L CB -0.386 41.700 42.059 0.045 0.000 0.913 319 L HN 0.415 nan 8.230 nan 0.000 0.440 320 S N -1.440 114.266 115.700 0.011 0.000 2.453 320 S HA 0.016 4.471 4.470 -0.026 0.000 0.231 320 S C 1.508 176.113 174.600 0.008 0.000 1.005 320 S CA 0.782 58.989 58.200 0.011 0.000 0.949 320 S CB 0.379 63.577 63.200 -0.003 0.000 0.774 320 S HN 0.575 nan 8.310 nan 0.000 0.510 321 G N 1.081 109.883 108.800 0.004 0.000 2.211 321 G HA2 -0.211 3.734 3.960 -0.026 0.000 0.201 321 G HA3 -0.211 3.734 3.960 -0.026 0.000 0.201 321 G C -0.103 174.793 174.900 -0.007 0.000 0.997 321 G CA -0.126 44.976 45.100 0.003 0.000 0.652 321 G HN 0.569 nan 8.290 nan 0.000 0.500 322 N N 1.222 119.912 118.700 -0.017 0.000 2.447 322 N HA 0.235 4.959 4.740 -0.026 0.000 0.263 322 N C 1.504 177.001 175.510 -0.022 0.000 1.226 322 N CA 1.124 54.159 53.050 -0.024 0.000 0.906 322 N CB 0.922 39.389 38.487 -0.033 0.000 1.060 322 N HN 0.199 nan 8.380 nan 0.000 0.468 323 T N 1.608 116.152 114.554 -0.017 0.000 2.942 323 T HA 0.084 4.418 4.350 -0.026 0.000 0.265 323 T C 0.730 175.419 174.700 -0.018 0.000 1.062 323 T CA 0.666 62.758 62.100 -0.013 0.000 1.139 323 T CB 0.022 68.888 68.868 -0.004 0.000 0.883 323 T HN 0.656 nan 8.240 nan 0.000 0.468 324 A N 1.887 124.695 122.820 -0.020 0.000 2.271 324 A HA 0.604 4.908 4.320 -0.026 0.000 0.288 324 A C 0.645 178.211 177.584 -0.030 0.000 1.094 324 A CA -0.638 51.387 52.037 -0.020 0.000 0.828 324 A CB 0.331 19.322 19.000 -0.015 0.000 1.091 324 A HN 0.356 nan 8.150 nan 0.000 0.493 325 S N 0.717 116.399 115.700 -0.030 0.000 2.510 325 S HA 0.435 4.889 4.470 -0.026 0.000 0.279 325 S C 0.399 174.974 174.600 -0.042 0.000 1.284 325 S CA 0.055 58.230 58.200 -0.041 0.000 1.059 325 S CB 0.330 63.509 63.200 -0.035 0.000 0.901 325 S HN 1.479 nan 8.310 nan 0.000 0.491 326 G N 2.733 111.495 108.800 -0.063 0.000 2.475 326 G HA2 0.595 4.539 3.960 -0.026 0.000 0.322 326 G HA3 0.595 4.539 3.960 -0.026 0.000 0.322 326 G C -0.171 174.668 174.900 -0.101 0.000 1.044 326 G CA -0.644 44.415 45.100 -0.069 0.000 1.047 326 G HN 0.949 nan 8.290 nan 0.000 0.436 327 L N 1.985 123.169 121.223 -0.066 0.000 4.452 327 L HA 0.100 4.424 4.340 -0.026 0.000 0.451 327 L C -2.054 174.846 176.870 0.050 0.000 1.096 327 L CA -0.711 54.091 54.840 -0.063 0.000 1.619 327 L CB 0.459 42.486 42.059 -0.052 0.000 1.512 327 L HN 0.395 nan 8.230 nan 0.000 0.580 328 P HA -0.223 nan 4.420 nan 0.000 0.280 328 P C -0.045 177.326 177.300 0.118 0.000 1.303 328 P CA 1.115 64.289 63.100 0.124 0.000 0.901 328 P CB 0.322 32.144 31.700 0.204 0.000 0.728 329 A N 2.324 125.199 122.820 0.091 0.000 2.296 329 A HA 0.505 4.810 4.320 -0.026 0.000 0.264 329 A C 0.548 178.182 177.584 0.084 0.000 1.097 329 A CA -0.009 52.070 52.037 0.069 0.000 0.811 329 A CB 0.426 19.452 19.000 0.044 0.000 1.072 329 A HN 0.522 nan 8.150 nan 0.000 0.495 330 R N -0.575 119.959 120.500 0.057 0.000 2.873 330 R HA 0.604 4.928 4.340 -0.026 0.000 0.264 330 R C -1.121 175.193 176.300 0.023 0.000 1.026 330 R CA -0.565 55.566 56.100 0.052 0.000 1.002 330 R CB 1.615 31.940 30.300 0.040 0.000 1.174 330 R HN 0.807 nan 8.270 nan 0.000 0.488 331 Q N 0.915 120.727 119.800 0.021 0.000 2.271 331 Q HA 0.277 4.601 4.340 -0.026 0.000 0.268 331 Q C -1.218 174.786 176.000 0.008 0.000 1.021 331 Q CA -0.739 55.069 55.803 0.008 0.000 0.802 331 Q CB 3.147 31.899 28.738 0.022 0.000 1.282 331 Q HN 0.331 nan 8.270 nan 0.000 0.431 332 R N 1.629 122.109 120.500 -0.033 0.000 2.543 332 R HA 0.587 4.912 4.340 -0.026 0.000 0.277 332 R C -0.992 175.378 176.300 0.116 0.000 1.074 332 R CA -0.026 56.056 56.100 -0.030 0.000 1.076 332 R CB 0.731 30.870 30.300 -0.268 0.000 0.993 332 R HN 0.465 nan 8.270 nan 0.000 0.459 333 V N 3.128 123.248 119.914 0.344 0.000 3.307 333 V HA 0.359 4.464 4.120 -0.026 0.000 0.283 333 V C -1.446 174.844 176.094 0.327 0.000 1.618 333 V CA -0.876 61.650 62.300 0.376 0.000 1.052 333 V CB 2.417 34.333 31.823 0.156 0.000 1.200 333 V HN 0.878 nan 8.190 nan 0.000 0.468 334 R N 0.951 121.507 120.500 0.093 0.000 2.720 334 R HA 0.659 4.984 4.340 -0.026 0.000 0.272 334 R C -0.822 175.443 176.300 -0.058 0.000 0.991 334 R CA -0.507 55.538 56.100 -0.091 0.000 1.010 334 R CB 1.758 31.894 30.300 -0.273 0.000 1.141 334 R HN 0.815 nan 8.270 nan 0.000 0.494 335 T N -0.021 114.485 114.554 -0.079 0.000 2.869 335 T HA 0.292 4.627 4.350 -0.026 0.000 0.295 335 T C 0.626 175.283 174.700 -0.071 0.000 0.987 335 T CA -0.678 61.384 62.100 -0.063 0.000 1.109 335 T CB 1.484 70.317 68.868 -0.058 0.000 0.932 335 T HN 0.663 nan 8.240 nan 0.000 0.518 336 A N 2.286 125.072 122.820 -0.057 0.000 3.012 336 A HA 0.601 4.905 4.320 -0.026 0.000 0.295 336 A C 0.347 177.903 177.584 -0.047 0.000 1.338 336 A CA -0.567 51.438 52.037 -0.054 0.000 0.981 336 A CB -0.242 18.730 19.000 -0.047 0.000 1.091 336 A HN 0.646 nan 8.150 nan 0.000 0.602 337 S N -0.268 115.404 115.700 -0.048 0.000 2.582 337 S HA 0.216 4.670 4.470 -0.026 0.000 0.296 337 S C -0.346 174.229 174.600 -0.041 0.000 1.118 337 S CA -0.791 57.384 58.200 -0.041 0.000 0.947 337 S CB 0.933 64.110 63.200 -0.040 0.000 1.131 337 S HN 0.666 nan 8.310 nan 0.000 0.453 338 R N 2.405 122.883 120.500 -0.037 0.000 2.619 338 R HA 0.185 4.510 4.340 -0.026 0.000 0.268 338 R C -1.090 175.190 176.300 -0.033 0.000 0.990 338 R CA 0.661 56.741 56.100 -0.034 0.000 1.092 338 R CB 0.097 30.380 30.300 -0.028 0.000 0.935 338 R HN 0.596 nan 8.270 nan 0.000 0.415 339 L N 3.764 124.967 121.223 -0.032 0.000 2.408 339 L HA 0.451 4.775 4.340 -0.026 0.000 0.268 339 L C -0.724 176.128 176.870 -0.030 0.000 0.986 339 L CA -1.064 53.756 54.840 -0.032 0.000 0.820 339 L CB 2.203 44.242 42.059 -0.033 0.000 1.303 339 L HN 0.473 nan 8.230 nan 0.000 0.411 340 K N 2.396 122.777 120.400 -0.032 0.000 2.227 340 K HA 0.583 4.887 4.320 -0.026 0.000 0.280 340 K C -0.690 175.892 176.600 -0.029 0.000 1.041 340 K CA -0.585 55.685 56.287 -0.029 0.000 0.905 340 K CB 1.377 33.857 32.500 -0.033 0.000 1.068 340 K HN 0.334 nan 8.250 nan 0.000 0.470 341 K N 1.237 121.623 120.400 -0.023 0.000 2.588 341 K HA 0.229 4.533 4.320 -0.026 0.000 0.250 341 K C -1.465 175.126 176.600 -0.016 0.000 0.972 341 K CA -0.335 55.940 56.287 -0.021 0.000 0.821 341 K CB 1.451 33.936 32.500 -0.025 0.000 1.249 341 K HN 0.453 nan 8.250 nan 0.000 0.442 342 T N 6.036 120.583 114.554 -0.012 0.000 2.817 342 T HA 0.385 4.720 4.350 -0.026 0.000 0.293 342 T C -2.482 172.214 174.700 -0.007 0.000 0.964 342 T CA -1.342 60.754 62.100 -0.007 0.000 1.085 342 T CB 1.091 69.957 68.868 -0.003 0.000 0.921 342 T HN 0.443 nan 8.240 nan 0.000 0.502 343 P HA 0.262 nan 4.420 nan 0.000 0.266 343 P C 1.047 178.345 177.300 -0.003 0.000 1.193 343 P CA 0.826 63.922 63.100 -0.007 0.000 0.770 343 P CB 0.444 32.141 31.700 -0.006 0.000 0.836 344 G N 2.205 111.003 108.800 -0.003 0.000 3.131 344 G HA2 -0.132 3.812 3.960 -0.026 0.000 0.198 344 G HA3 -0.132 3.812 3.960 -0.026 0.000 0.198 344 G C -0.223 174.680 174.900 0.006 0.000 1.435 344 G CA -0.536 44.565 45.100 0.002 0.000 1.016 344 G HN 0.543 nan 8.290 nan 0.000 0.499 345 R N 0.190 120.696 120.500 0.010 0.000 2.604 345 R HA 0.643 4.967 4.340 -0.026 0.000 0.287 345 R C -0.729 175.583 176.300 0.020 0.000 0.970 345 R CA -0.913 55.200 56.100 0.022 0.000 0.946 345 R CB 2.246 32.566 30.300 0.035 0.000 1.127 345 R HN 0.313 nan 8.270 nan 0.000 0.473 346 L N 2.907 124.154 121.223 0.039 0.000 2.462 346 L HA 0.091 4.416 4.340 -0.026 0.000 0.283 346 L C -0.408 176.498 176.870 0.061 0.000 1.166 346 L CA 0.197 55.052 54.840 0.025 0.000 0.964 346 L CB -0.300 41.798 42.059 0.065 0.000 1.294 346 L HN 0.405 nan 8.230 nan 0.000 0.449 347 D N 4.477 124.865 120.400 -0.021 0.000 2.352 347 D HA 0.045 4.669 4.640 -0.026 0.000 0.245 347 D C -0.808 175.466 176.300 -0.044 0.000 1.224 347 D CA -0.029 53.982 54.000 0.017 0.000 0.879 347 D CB 0.123 40.916 40.800 -0.010 0.000 1.057 347 D HN 0.286 nan 8.370 nan 0.000 0.491 348 F N 3.243 123.158 119.950 -0.058 0.000 2.406 348 F HA 0.218 4.729 4.527 -0.026 0.000 0.358 348 F C 1.020 176.842 175.800 0.037 0.000 1.161 348 F CA -0.452 57.510 58.000 -0.064 0.000 1.185 348 F CB 0.454 39.293 39.000 -0.268 0.000 1.421 348 F HN 0.102 nan 8.300 nan 0.000 0.576 349 Q N 1.495 121.392 119.800 0.161 0.000 2.215 349 Q HA 0.758 5.083 4.340 -0.026 0.000 0.256 349 Q C -0.277 175.805 176.000 0.136 0.000 0.972 349 Q CA -1.174 54.691 55.803 0.103 0.000 0.889 349 Q CB 1.882 30.629 28.738 0.014 0.000 1.281 349 Q HN 0.620 nan 8.270 nan 0.000 0.456 350 A N 0.665 123.497 122.820 0.019 0.000 2.354 350 A HA 0.701 5.006 4.320 -0.026 0.000 0.269 350 A C 0.038 177.555 177.584 -0.112 0.000 1.109 350 A CA 0.191 52.187 52.037 -0.069 0.000 0.800 350 A CB 0.423 19.324 19.000 -0.164 0.000 1.045 350 A HN 0.709 nan 8.150 nan 0.000 0.489 351 G N -0.531 108.154 108.800 -0.192 0.000 2.630 351 G HA2 0.551 4.496 3.960 -0.026 0.000 0.296 351 G HA3 0.551 4.496 3.960 -0.026 0.000 0.296 351 G C -1.327 173.434 174.900 -0.232 0.000 1.285 351 G CA -0.504 44.493 45.100 -0.172 0.000 0.958 351 G HN 0.851 nan 8.290 nan 0.000 0.479 352 V N 1.226 121.043 119.914 -0.162 0.000 2.313 352 V HA 0.313 4.418 4.120 -0.026 0.000 0.278 352 V C -0.320 175.701 176.094 -0.122 0.000 1.017 352 V CA -0.636 61.572 62.300 -0.154 0.000 0.823 352 V CB 0.964 32.724 31.823 -0.104 0.000 1.010 352 V HN 0.585 nan 8.190 nan 0.000 0.443 353 L N 6.436 127.576 121.223 -0.138 0.000 2.290 353 L HA 0.569 4.894 4.340 -0.026 0.000 0.284 353 L C 0.010 176.840 176.870 -0.067 0.000 1.078 353 L CA 0.804 55.590 54.840 -0.090 0.000 0.815 353 L CB 0.739 42.742 42.059 -0.093 0.000 1.162 353 L HN 0.908 nan 8.230 nan 0.000 0.435 354 Q N 4.395 124.168 119.800 -0.044 0.000 2.578 354 Q HA 0.453 4.777 4.340 -0.026 0.000 0.284 354 Q C -1.313 174.676 176.000 -0.019 0.000 0.960 354 Q CA -1.066 54.718 55.803 -0.031 0.000 0.809 354 Q CB 1.199 29.917 28.738 -0.034 0.000 1.462 354 Q HN 0.548 nan 8.270 nan 0.000 0.392 355 R N 1.699 122.191 120.500 -0.012 0.000 2.438 355 R HA 0.187 4.512 4.340 -0.026 0.000 0.287 355 R C 0.385 176.679 176.300 -0.010 0.000 1.077 355 R CA -0.044 56.052 56.100 -0.007 0.000 1.034 355 R CB 0.431 30.730 30.300 -0.002 0.000 0.993 355 R HN 0.740 nan 8.270 nan 0.000 0.459 356 N N 1.885 120.579 118.700 -0.010 0.000 2.531 356 N HA 0.106 4.831 4.740 -0.026 0.000 0.301 356 N C 0.694 176.198 175.510 -0.011 0.000 1.310 356 N CA 0.056 53.098 53.050 -0.014 0.000 0.949 356 N CB -0.101 38.375 38.487 -0.018 0.000 1.111 356 N HN 0.418 nan 8.380 nan 0.000 0.565 357 A N -0.578 122.235 122.820 -0.013 0.000 1.877 357 A HA -0.133 4.172 4.320 -0.026 0.000 0.216 357 A C 1.081 178.660 177.584 -0.007 0.000 1.186 357 A CA 1.697 53.728 52.037 -0.010 0.000 0.620 357 A CB -0.719 18.273 19.000 -0.012 0.000 0.822 357 A HN 0.718 nan 8.150 nan 0.000 0.443 358 D N -1.298 119.097 120.400 -0.008 0.000 2.336 358 D HA 0.314 4.939 4.640 -0.026 0.000 0.228 358 D C 1.275 177.575 176.300 0.000 0.000 1.120 358 D CA 0.940 54.938 54.000 -0.004 0.000 0.839 358 D CB 0.058 40.854 40.800 -0.006 0.000 0.932 358 D HN 0.610 nan 8.370 nan 0.000 0.509 359 G N 1.236 110.036 108.800 0.000 0.000 2.199 359 G HA2 -0.304 3.640 3.960 -0.026 0.000 0.254 359 G HA3 -0.304 3.640 3.960 -0.026 0.000 0.254 359 G C 0.271 175.176 174.900 0.008 0.000 0.982 359 G CA -0.142 44.961 45.100 0.004 0.000 0.632 359 G HN 0.377 nan 8.290 nan 0.000 0.529 360 E N -0.182 120.023 120.200 0.007 0.000 2.354 360 E HA 0.525 4.859 4.350 -0.026 0.000 0.269 360 E C 0.121 176.728 176.600 0.011 0.000 1.036 360 E CA -0.613 55.796 56.400 0.015 0.000 0.876 360 E CB 1.158 30.864 29.700 0.009 0.000 1.009 360 E HN 0.202 nan 8.360 nan 0.000 0.416 361 L N 3.887 125.124 121.223 0.024 0.000 2.305 361 L HA 0.197 4.522 4.340 -0.026 0.000 0.281 361 L C -0.244 176.637 176.870 0.019 0.000 1.085 361 L CA 0.596 55.447 54.840 0.019 0.000 0.813 361 L CB 0.242 42.317 42.059 0.028 0.000 1.157 361 L HN 0.569 nan 8.230 nan 0.000 0.436 362 E N 3.529 123.728 120.200 -0.002 0.000 2.446 362 E HA 0.731 5.066 4.350 -0.026 0.000 0.276 362 E C -1.470 175.114 176.600 -0.025 0.000 0.969 362 E CA -1.123 55.270 56.400 -0.012 0.000 0.800 362 E CB 1.726 31.409 29.700 -0.029 0.000 1.341 362 E HN 0.258 nan 8.360 nan 0.000 0.460 363 V N -1.839 118.056 119.914 -0.032 0.000 2.919 363 V HA 0.817 4.921 4.120 -0.026 0.000 0.316 363 V C -0.584 175.478 176.094 -0.052 0.000 1.077 363 V CA -0.656 61.615 62.300 -0.048 0.000 0.977 363 V CB 1.572 33.368 31.823 -0.045 0.000 1.039 363 V HN 0.834 nan 8.190 nan 0.000 0.441 364 T N 0.382 114.897 114.554 -0.064 0.000 3.011 364 T HA 0.382 4.716 4.350 -0.026 0.000 0.303 364 T C -0.102 174.558 174.700 -0.067 0.000 0.997 364 T CA -0.277 61.788 62.100 -0.059 0.000 1.007 364 T CB 1.149 69.985 68.868 -0.053 0.000 1.017 364 T HN 1.144 nan 8.240 nan 0.000 0.443 365 T N 1.994 116.514 114.554 -0.058 0.000 2.923 365 T HA -0.006 4.329 4.350 -0.026 0.000 0.309 365 T C 1.635 176.299 174.700 -0.059 0.000 1.059 365 T CA 0.951 63.016 62.100 -0.058 0.000 1.133 365 T CB 0.138 68.978 68.868 -0.046 0.000 1.053 365 T HN 0.864 nan 8.240 nan 0.000 0.530 366 T N 1.673 116.186 114.554 -0.069 0.000 3.148 366 T HA 0.485 4.819 4.350 -0.026 0.000 0.253 366 T C 1.263 175.944 174.700 -0.032 0.000 1.134 366 T CA 0.373 62.436 62.100 -0.061 0.000 1.051 366 T CB -0.613 68.204 68.868 -0.085 0.000 0.959 366 T HN 1.506 nan 8.240 nan 0.000 0.525 367 G N 0.927 109.715 108.800 -0.020 0.000 2.447 367 G HA2 -0.111 3.833 3.960 -0.026 0.000 0.220 367 G HA3 -0.111 3.833 3.960 -0.026 0.000 0.220 367 G C -0.557 174.364 174.900 0.035 0.000 1.261 367 G CA -0.519 44.592 45.100 0.017 0.000 1.000 367 G HN 0.767 nan 8.290 nan 0.000 0.515 368 H N 0.951 120.017 119.070 -0.008 0.000 3.152 368 H HA 0.301 4.842 4.556 -0.026 0.000 0.319 368 H C 1.003 176.330 175.328 -0.002 0.000 0.994 368 H CA 1.749 57.805 56.048 0.013 0.000 1.370 368 H CB 0.622 30.412 29.762 0.046 0.000 1.322 368 H HN 0.413 nan 8.280 nan 0.000 0.590 369 Q N 3.920 123.525 119.800 -0.326 0.000 2.129 369 Q HA 0.224 4.549 4.340 -0.026 0.000 0.274 369 Q C 0.712 176.633 176.000 -0.132 0.000 0.854 369 Q CA 0.232 55.928 55.803 -0.178 0.000 1.123 369 Q CB 1.066 29.715 28.738 -0.147 0.000 1.226 369 Q HN 0.851 nan 8.270 nan 0.000 0.454 370 G N 0.170 108.953 108.800 -0.028 0.000 2.570 370 G HA2 0.204 4.148 3.960 -0.026 0.000 0.276 370 G HA3 0.204 4.148 3.960 -0.026 0.000 0.276 370 G C 0.589 175.596 174.900 0.180 0.000 1.346 370 G CA -0.189 45.008 45.100 0.160 0.000 1.034 370 G HN 0.188 nan 8.290 nan 0.000 0.512 371 S N -0.671 115.165 115.700 0.227 0.000 2.524 371 S HA 0.034 4.489 4.470 -0.026 0.000 0.215 371 S C 1.528 176.280 174.600 0.252 0.000 0.986 371 S CA 0.221 58.535 58.200 0.190 0.000 0.911 371 S CB -0.016 63.275 63.200 0.151 0.000 0.805 371 S HN 0.793 nan 8.310 nan 0.000 0.501 372 H N 1.302 120.443 119.070 0.120 0.000 2.539 372 H HA 0.367 4.908 4.556 -0.026 0.000 0.267 372 H C 0.202 175.607 175.328 0.128 0.000 0.982 372 H CA -0.172 55.947 56.048 0.118 0.000 1.146 372 H CB -0.248 29.572 29.762 0.097 0.000 1.382 372 H HN 0.337 nan 8.280 nan 0.000 0.577 373 I N -0.993 119.474 120.570 -0.172 0.000 2.647 373 I HA 0.171 4.325 4.170 -0.026 0.000 0.295 373 I C -0.052 176.119 176.117 0.090 0.000 1.078 373 I CA -1.096 60.150 61.300 -0.090 0.000 1.048 373 I CB 1.864 39.742 38.000 -0.204 0.000 1.239 373 I HN -0.135 nan 8.210 nan 0.000 0.421 374 F N 2.603 122.570 119.950 0.029 0.000 2.714 374 F HA -0.036 4.476 4.527 -0.026 0.000 0.294 374 F C 2.303 178.168 175.800 0.108 0.000 1.120 374 F CA 0.716 58.795 58.000 0.132 0.000 1.398 374 F CB 0.490 39.592 39.000 0.170 0.000 1.120 374 F HN 0.565 nan 8.300 nan 0.000 0.589 375 S N -0.601 115.209 115.700 0.182 0.000 2.465 375 S HA -0.200 4.254 4.470 -0.026 0.000 0.241 375 S C 1.741 176.332 174.600 -0.014 0.000 1.000 375 S CA 0.968 59.243 58.200 0.126 0.000 0.964 375 S CB -1.183 62.064 63.200 0.078 0.000 0.763 375 S HN 0.441 nan 8.310 nan 0.000 0.512 376 S N 0.100 115.687 115.700 -0.187 0.000 2.851 376 S HA 0.273 4.727 4.470 -0.026 0.000 0.227 376 S C 0.606 174.884 174.600 -0.537 0.000 0.958 376 S CA -0.381 57.637 58.200 -0.303 0.000 0.990 376 S CB -1.025 61.981 63.200 -0.323 0.000 0.790 376 S HN 0.539 nan 8.310 nan 0.000 0.509 377 F N 0.009 119.812 119.950 -0.245 0.000 2.694 377 F HA 0.297 4.808 4.527 -0.026 0.000 0.292 377 F C 2.612 178.365 175.800 -0.078 0.000 1.121 377 F CA 0.081 57.854 58.000 -0.378 0.000 1.352 377 F CB 0.055 38.623 39.000 -0.721 0.000 1.107 377 F HN 0.370 nan 8.300 nan 0.000 0.597 378 S N 0.409 116.213 115.700 0.175 0.000 2.371 378 S HA 0.004 4.458 4.470 -0.026 0.000 0.219 378 S C 2.031 176.693 174.600 0.104 0.000 1.040 378 S CA 0.683 58.985 58.200 0.171 0.000 0.958 378 S CB -0.351 62.944 63.200 0.160 0.000 0.860 378 S HN 0.238 nan 8.310 nan 0.000 0.487 379 L N 1.407 122.660 121.223 0.050 0.000 2.079 379 L HA 0.048 4.372 4.340 -0.026 0.000 0.210 379 L C 1.655 178.503 176.870 -0.037 0.000 1.081 379 L CA 0.686 55.527 54.840 0.002 0.000 0.752 379 L CB -1.062 40.985 42.059 -0.021 0.000 0.896 379 L HN 0.349 nan 8.230 nan 0.000 0.433 380 G N 0.049 108.824 108.800 -0.042 0.000 2.539 380 G HA2 0.154 4.099 3.960 -0.026 0.000 0.258 380 G HA3 0.154 4.099 3.960 -0.026 0.000 0.258 380 G C 0.326 175.069 174.900 -0.263 0.000 1.202 380 G CA -0.091 44.907 45.100 -0.170 0.000 0.851 380 G HN 0.428 nan 8.290 nan 0.000 0.556 381 N N -1.920 116.361 118.700 -0.697 0.000 2.184 381 N HA 0.136 4.860 4.740 -0.026 0.000 0.234 381 N C -0.061 174.654 175.510 -1.326 0.000 1.282 381 N CA 0.154 52.743 53.050 -0.768 0.000 0.877 381 N CB -0.415 37.899 38.487 -0.288 0.000 1.184 381 N HN 0.897 nan 8.380 nan 0.000 0.510 382 C N -2.597 115.464 119.300 -2.065 0.000 3.224 382 C HA 0.675 5.119 4.460 -0.026 0.000 0.348 382 C C -1.188 173.274 174.990 -0.881 0.000 1.242 382 C CA -1.733 56.553 59.018 -1.221 0.000 1.180 382 C CB -0.154 27.308 27.740 -0.463 0.000 1.458 382 C HN 0.047 nan 8.230 nan 0.000 0.485 383 F N 0.783 120.708 119.950 -0.042 0.000 2.408 383 F HA 0.771 5.283 4.527 -0.026 0.000 0.325 383 F C 0.691 176.480 175.800 -0.018 0.000 1.082 383 F CA -0.903 57.153 58.000 0.093 0.000 1.032 383 F CB 1.155 40.327 39.000 0.287 0.000 1.259 383 F HN 0.469 nan 8.300 nan 0.000 0.503 384 I N 2.549 123.238 120.570 0.197 0.000 2.495 384 I HA 0.182 4.336 4.170 -0.026 0.000 0.277 384 I C -1.109 174.965 176.117 -0.072 0.000 1.045 384 I CA -0.545 60.776 61.300 0.035 0.000 1.135 384 I CB 1.290 39.291 38.000 0.002 0.000 1.241 384 I HN 0.176 nan 8.210 nan 0.000 0.469 385 V N 7.171 126.979 119.914 -0.178 0.000 2.326 385 V HA 0.186 4.290 4.120 -0.026 0.000 0.249 385 V C 0.493 176.420 176.094 -0.277 0.000 1.114 385 V CA -0.156 61.870 62.300 -0.458 0.000 1.028 385 V CB -0.126 31.363 31.823 -0.556 0.000 1.170 385 V HN 0.485 nan 8.190 nan 0.000 0.494 386 L N 3.486 124.578 121.223 -0.219 0.000 2.380 386 L HA 0.328 4.653 4.340 -0.026 0.000 0.273 386 L C 0.670 177.461 176.870 -0.132 0.000 1.138 386 L CA -0.342 54.422 54.840 -0.127 0.000 0.832 386 L CB 0.673 42.684 42.059 -0.080 0.000 1.124 386 L HN 0.490 nan 8.230 nan 0.000 0.454 387 E N 1.813 121.960 120.200 -0.089 0.000 2.384 387 E HA 0.006 4.340 4.350 -0.026 0.000 0.266 387 E C 0.904 177.470 176.600 -0.057 0.000 1.012 387 E CA 0.106 56.461 56.400 -0.076 0.000 0.901 387 E CB 0.698 30.367 29.700 -0.051 0.000 0.967 387 E HN 0.339 nan 8.360 nan 0.000 0.435 388 R N 2.626 123.096 120.500 -0.051 0.000 2.168 388 R HA -0.303 4.021 4.340 -0.026 0.000 0.242 388 R C 0.843 177.129 176.300 -0.023 0.000 1.123 388 R CA 2.502 58.583 56.100 -0.031 0.000 0.928 388 R CB -0.057 30.228 30.300 -0.024 0.000 0.873 388 R HN 0.588 nan 8.270 nan 0.000 0.434 389 D N -0.267 120.119 120.400 -0.023 0.000 2.144 389 D HA -0.104 4.521 4.640 -0.026 0.000 0.200 389 D C 0.610 176.901 176.300 -0.016 0.000 0.978 389 D CA 0.551 54.541 54.000 -0.017 0.000 0.833 389 D CB -0.341 40.450 40.800 -0.016 0.000 0.961 389 D HN 0.197 nan 8.370 nan 0.000 0.470 390 R N 0.626 121.115 120.500 -0.019 0.000 2.566 390 R HA 0.129 4.453 4.340 -0.026 0.000 0.273 390 R C 0.788 177.078 176.300 -0.016 0.000 0.981 390 R CA 0.408 56.498 56.100 -0.016 0.000 1.091 390 R CB 0.331 30.620 30.300 -0.019 0.000 0.924 390 R HN 0.082 nan 8.270 nan 0.000 0.411 391 G N 2.885 111.678 108.800 -0.013 0.000 2.882 391 G HA2 0.058 4.002 3.960 -0.026 0.000 0.164 391 G HA3 0.058 4.002 3.960 -0.026 0.000 0.164 391 G C -0.386 174.505 174.900 -0.015 0.000 1.429 391 G CA -0.606 44.486 45.100 -0.013 0.000 1.059 391 G HN 0.698 nan 8.290 nan 0.000 0.581 392 N N -0.935 117.757 118.700 -0.015 0.000 2.340 392 N HA 0.201 4.925 4.740 -0.026 0.000 0.236 392 N C -0.810 174.689 175.510 -0.019 0.000 1.296 392 N CA 0.384 53.423 53.050 -0.018 0.000 0.896 392 N CB 1.397 39.874 38.487 -0.017 0.000 1.127 392 N HN 0.049 nan 8.380 nan 0.000 0.442 393 V N 1.752 121.652 119.914 -0.023 0.000 2.445 393 V HA 0.113 4.217 4.120 -0.026 0.000 0.283 393 V C -0.211 175.864 176.094 -0.032 0.000 1.014 393 V CA -0.809 61.475 62.300 -0.026 0.000 0.852 393 V CB 1.410 33.218 31.823 -0.025 0.000 1.021 393 V HN 0.484 nan 8.190 nan 0.000 0.435 394 E N 2.036 122.215 120.200 -0.035 0.000 2.404 394 E HA 0.258 4.593 4.350 -0.026 0.000 0.261 394 E C 0.395 176.961 176.600 -0.056 0.000 1.074 394 E CA -0.228 56.147 56.400 -0.042 0.000 0.917 394 E CB 1.593 31.269 29.700 -0.040 0.000 0.965 394 E HN 0.333 nan 8.360 nan 0.000 0.433 395 V N 1.220 121.099 119.914 -0.059 0.000 3.209 395 V HA 0.068 4.172 4.120 -0.026 0.000 0.305 395 V C 1.513 177.544 176.094 -0.105 0.000 1.127 395 V CA 2.007 64.263 62.300 -0.073 0.000 1.235 395 V CB 0.417 32.202 31.823 -0.064 0.000 0.987 395 V HN 0.991 nan 8.190 nan 0.000 0.499 396 G N 3.044 111.766 108.800 -0.131 0.000 2.198 396 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.260 396 G HA3 -0.229 3.715 3.960 -0.026 0.000 0.260 396 G C 0.006 174.735 174.900 -0.284 0.000 1.025 396 G CA 0.540 45.518 45.100 -0.202 0.000 0.769 396 G HN 0.754 nan 8.290 nan 0.000 0.507 397 E N -1.420 118.654 120.200 -0.211 0.000 2.250 397 E HA 0.439 4.773 4.350 -0.026 0.000 0.269 397 E C 0.006 176.505 176.600 -0.167 0.000 1.018 397 E CA -1.033 55.249 56.400 -0.196 0.000 0.873 397 E CB 0.861 30.515 29.700 -0.077 0.000 1.134 397 E HN 0.369 nan 8.360 nan 0.000 0.403 398 W N 1.495 122.780 121.300 -0.026 0.000 2.216 398 W HA 0.338 4.983 4.660 -0.026 0.000 0.326 398 W C -0.333 176.166 176.519 -0.033 0.000 1.319 398 W CA -0.298 57.030 57.345 -0.027 0.000 1.213 398 W CB 0.799 30.244 29.460 -0.025 0.000 1.171 398 W HN 0.090 nan 8.180 nan 0.000 0.557 399 V N 3.956 124.049 119.914 0.297 0.000 2.852 399 V HA 0.123 4.227 4.120 -0.026 0.000 0.300 399 V C -0.699 175.448 176.094 0.089 0.000 1.205 399 V CA -0.974 61.403 62.300 0.127 0.000 0.940 399 V CB 1.947 33.813 31.823 0.072 0.000 1.047 399 V HN 0.343 nan 8.190 nan 0.000 0.429 400 E N 3.214 123.430 120.200 0.025 0.000 2.289 400 E HA 0.522 4.857 4.350 -0.026 0.000 0.278 400 E C -0.893 175.709 176.600 0.003 0.000 1.032 400 E CA 0.001 56.401 56.400 -0.001 0.000 0.854 400 E CB 1.905 31.579 29.700 -0.042 0.000 1.046 400 E HN 0.399 nan 8.360 nan 0.000 0.409 401 V N 2.952 122.881 119.914 0.025 0.000 2.709 401 V HA 0.244 4.348 4.120 -0.026 0.000 0.308 401 V C -0.183 175.960 176.094 0.080 0.000 1.062 401 V CA -0.672 61.653 62.300 0.041 0.000 0.901 401 V CB 2.134 33.971 31.823 0.025 0.000 1.003 401 V HN 0.562 nan 8.190 nan 0.000 0.425 402 E N 6.385 126.677 120.200 0.154 0.000 2.267 402 E HA 0.383 4.718 4.350 -0.026 0.000 0.248 402 E C -2.715 174.040 176.600 0.259 0.000 0.899 402 E CA -1.976 54.578 56.400 0.256 0.000 0.764 402 E CB 2.445 32.388 29.700 0.405 0.000 1.227 402 E HN 0.409 nan 8.360 nan 0.000 0.421 403 P HA -0.012 nan 4.420 nan 0.000 0.267 403 P C -0.332 177.150 177.300 0.303 0.000 1.200 403 P CA -0.059 63.095 63.100 0.089 0.000 0.772 403 P CB 0.329 32.085 31.700 0.094 0.000 0.855 404 F N 2.456 122.425 119.950 0.032 0.000 2.538 404 F HA 0.044 4.555 4.527 -0.026 0.000 0.371 404 F C 1.618 177.570 175.800 0.253 0.000 1.087 404 F CA -0.416 57.656 58.000 0.120 0.000 1.250 404 F CB -0.769 38.240 39.000 0.016 0.000 1.110 404 F HN 0.365 nan 8.300 nan 0.000 0.570 405 N N 1.955 120.999 118.700 0.573 0.000 2.332 405 N HA 0.260 4.985 4.740 -0.026 0.000 0.282 405 N C 1.037 176.725 175.510 0.297 0.000 1.288 405 N CA 0.113 53.383 53.050 0.366 0.000 0.949 405 N CB -0.299 38.361 38.487 0.287 0.000 1.108 405 N HN 0.455 nan 8.380 nan 0.000 0.542 406 A N -0.439 122.493 122.820 0.187 0.000 1.986 406 A HA -0.144 4.161 4.320 -0.026 0.000 0.220 406 A C 2.272 179.899 177.584 0.071 0.000 1.171 406 A CA 1.494 53.605 52.037 0.124 0.000 0.640 406 A CB -1.273 17.778 19.000 0.085 0.000 0.811 406 A HN 0.627 nan 8.150 nan 0.000 0.451 407 L N -2.480 118.757 121.223 0.023 0.000 2.089 407 L HA -0.225 4.100 4.340 -0.026 0.000 0.213 407 L C 1.935 178.550 176.870 -0.425 0.000 1.079 407 L CA 1.600 56.300 54.840 -0.233 0.000 0.758 407 L CB -0.500 41.367 42.059 -0.319 0.000 0.891 407 L HN 0.495 nan 8.230 nan 0.000 0.433 408 F N -1.006 118.970 119.950 0.044 0.000 2.678 408 F HA 0.413 4.924 4.527 -0.026 0.000 0.305 408 F C 1.199 177.060 175.800 0.101 0.000 1.090 408 F CA 0.268 58.272 58.000 0.006 0.000 1.272 408 F CB 0.620 39.511 39.000 -0.183 0.000 1.060 408 F HN 0.111 nan 8.300 nan 0.000 0.576 409 G N 0.000 108.946 108.800 0.244 0.000 5.446 409 G HA2 0.000 3.944 3.960 -0.026 0.000 0.244 409 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 409 G CA 0.000 45.216 45.100 0.193 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925