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 1oya_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVQLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI HSANGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.339 174.600 -0.434 0.000 1.055 1 S CA 0.000 57.513 58.200 -1.145 0.000 1.107 1 S CB 0.000 62.857 63.200 -0.571 0.000 0.593 2 F N 0.992 120.893 119.950 -0.081 0.000 2.370 2 F HA 0.509 5.035 4.527 -0.001 0.000 0.319 2 F C 0.801 176.628 175.800 0.045 0.000 1.129 2 F CA -1.605 56.456 58.000 0.102 0.000 1.109 2 F CB 0.457 39.574 39.000 0.195 0.000 1.262 2 F HN 0.433 nan 8.300 nan 0.000 0.534 3 V N 3.960 124.048 119.914 0.289 0.000 2.493 3 V HA -0.043 4.077 4.120 -0.001 0.000 0.292 3 V C 1.346 177.547 176.094 0.178 0.000 1.016 3 V CA -0.279 62.121 62.300 0.167 0.000 1.097 3 V CB 0.240 32.124 31.823 0.102 0.000 0.947 3 V HN 0.608 nan 8.190 nan 0.000 0.479 4 K N 3.056 123.523 120.400 0.110 0.000 1.991 4 K HA -0.101 4.218 4.320 -0.001 0.000 0.212 4 K C 0.796 177.452 176.600 0.094 0.000 1.049 4 K CA 1.601 57.943 56.287 0.091 0.000 0.932 4 K CB -0.058 32.468 32.500 0.044 0.000 0.717 4 K HN 0.726 nan 8.250 nan 0.000 0.441 5 D N -0.182 120.275 120.400 0.094 0.000 2.894 5 D HA 0.049 4.689 4.640 -0.001 0.000 0.273 5 D C -0.670 175.701 176.300 0.117 0.000 1.328 5 D CA -0.285 53.761 54.000 0.077 0.000 0.845 5 D CB -0.247 40.583 40.800 0.050 0.000 1.072 5 D HN -0.055 nan 8.370 nan 0.000 0.484 6 F N 1.580 121.503 119.950 -0.045 0.000 2.421 6 F HA 0.422 4.949 4.527 -0.000 0.000 0.337 6 F C -0.178 175.572 175.800 -0.084 0.000 1.105 6 F CA -1.100 56.849 58.000 -0.086 0.000 1.049 6 F CB 1.302 40.230 39.000 -0.121 0.000 1.139 6 F HN -0.404 nan 8.300 nan 0.000 0.479 7 K N 8.016 127.986 120.400 -0.717 0.000 2.300 7 K HA 0.385 4.704 4.320 -0.001 0.000 0.264 7 K C -2.447 173.510 176.600 -1.072 0.000 1.083 7 K CA -2.301 53.590 56.287 -0.661 0.000 0.958 7 K CB 0.307 32.608 32.500 -0.331 0.000 1.318 7 K HN 0.351 nan 8.250 nan 0.000 0.448 8 P HA -0.001 nan 4.420 nan 0.000 0.270 8 P C -0.978 176.083 177.300 -0.398 0.000 1.223 8 P CA -0.384 62.224 63.100 -0.820 0.000 0.785 8 P CB 0.774 32.189 31.700 -0.474 0.000 0.923 9 Q N 0.154 119.818 119.800 -0.227 0.000 2.271 9 Q HA 0.554 4.893 4.340 -0.001 0.000 0.268 9 Q C -1.261 174.680 176.000 -0.097 0.000 1.021 9 Q CA -0.818 54.901 55.803 -0.140 0.000 0.802 9 Q CB 2.026 30.709 28.738 -0.091 0.000 1.282 9 Q HN 0.578 nan 8.270 nan 0.000 0.431 10 A N 3.203 125.959 122.820 -0.107 0.000 2.477 10 A HA 0.315 4.634 4.320 -0.001 0.000 0.246 10 A C -0.196 177.352 177.584 -0.060 0.000 1.078 10 A CA -0.039 51.932 52.037 -0.110 0.000 0.770 10 A CB 0.266 19.186 19.000 -0.134 0.000 1.011 10 A HN 0.683 nan 8.150 nan 0.000 0.494 11 L N 3.006 124.210 121.223 -0.031 0.000 3.122 11 L HA 0.250 4.589 4.340 -0.001 0.000 0.274 11 L C 2.010 178.949 176.870 0.115 0.000 1.222 11 L CA 0.922 55.815 54.840 0.088 0.000 1.028 11 L CB 0.056 42.237 42.059 0.203 0.000 1.386 11 L HN 0.896 nan 8.230 nan 0.000 0.578 12 G N -0.137 108.564 108.800 -0.166 0.000 2.471 12 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 12 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 12 G C 0.873 175.737 174.900 -0.060 0.000 1.125 12 G CA 0.829 45.717 45.100 -0.354 0.000 0.775 12 G HN 0.547 nan 8.290 nan 0.000 0.548 13 D N 0.596 120.991 120.400 -0.009 0.000 2.370 13 D HA 0.070 4.709 4.640 -0.001 0.000 0.230 13 D C 1.101 177.439 176.300 0.063 0.000 1.143 13 D CA 0.292 54.304 54.000 0.021 0.000 0.834 13 D CB -0.502 40.295 40.800 -0.006 0.000 0.944 13 D HN 0.307 nan 8.370 nan 0.000 0.504 14 T N -3.975 110.655 114.554 0.127 0.000 2.905 14 T HA 0.290 4.639 4.350 -0.001 0.000 0.283 14 T C 0.909 175.677 174.700 0.113 0.000 1.031 14 T CA -0.827 61.333 62.100 0.100 0.000 1.002 14 T CB 1.124 70.049 68.868 0.096 0.000 1.200 14 T HN -0.290 nan 8.240 nan 0.000 0.560 15 N N -0.285 118.447 118.700 0.053 0.000 2.520 15 N HA -0.020 4.719 4.740 -0.001 0.000 0.185 15 N C 1.494 176.999 175.510 -0.009 0.000 1.068 15 N CA 0.241 53.306 53.050 0.025 0.000 0.911 15 N CB -0.659 37.824 38.487 -0.007 0.000 0.961 15 N HN 0.515 nan 8.380 nan 0.000 0.446 16 L N -0.504 120.705 121.223 -0.022 0.000 2.265 16 L HA -0.021 4.318 4.340 -0.001 0.000 0.215 16 L C 0.565 177.150 176.870 -0.475 0.000 1.117 16 L CA 1.370 56.092 54.840 -0.198 0.000 0.782 16 L CB -0.242 41.721 42.059 -0.159 0.000 0.914 16 L HN -0.011 nan 8.230 nan 0.000 0.441 17 F N -0.888 119.098 119.950 0.060 0.000 2.708 17 F HA 0.277 4.804 4.527 -0.001 0.000 0.300 17 F C 0.558 176.395 175.800 0.062 0.000 1.118 17 F CA -0.562 57.484 58.000 0.078 0.000 1.307 17 F CB -0.003 39.019 39.000 0.037 0.000 0.986 17 F HN -0.247 nan 8.300 nan 0.000 0.522 18 K N 1.209 121.658 120.400 0.082 0.000 2.159 18 K HA 0.407 4.726 4.320 -0.001 0.000 0.266 18 K C -2.568 174.042 176.600 0.018 0.000 0.975 18 K CA -2.309 54.012 56.287 0.057 0.000 0.865 18 K CB 0.958 33.476 32.500 0.030 0.000 1.087 18 K HN -0.103 nan 8.250 nan 0.000 0.446 19 P HA 0.178 nan 4.420 nan 0.000 0.268 19 P C -0.386 176.894 177.300 -0.033 0.000 1.208 19 P CA -0.028 63.072 63.100 0.000 0.000 0.777 19 P CB 0.583 32.297 31.700 0.023 0.000 0.875 20 I N 0.098 120.629 120.570 -0.064 0.000 2.841 20 I HA 0.326 4.495 4.170 -0.001 0.000 0.298 20 I C -0.993 175.067 176.117 -0.095 0.000 1.304 20 I CA -1.125 60.130 61.300 -0.076 0.000 1.019 20 I CB 2.072 40.013 38.000 -0.097 0.000 1.282 20 I HN 0.094 nan 8.210 nan 0.000 0.432 21 K N 7.037 127.389 120.400 -0.080 0.000 2.183 21 K HA 0.544 4.864 4.320 -0.001 0.000 0.274 21 K C -1.350 175.197 176.600 -0.087 0.000 1.009 21 K CA -0.599 55.635 56.287 -0.090 0.000 0.888 21 K CB 0.982 33.449 32.500 -0.055 0.000 1.078 21 K HN 0.404 nan 8.250 nan 0.000 0.459 22 I N 4.154 124.660 120.570 -0.107 0.000 2.468 22 I HA 0.201 4.371 4.170 -0.001 0.000 0.284 22 I C 0.912 177.068 176.117 0.065 0.000 1.038 22 I CA 0.172 61.433 61.300 -0.064 0.000 1.083 22 I CB 0.460 38.332 38.000 -0.213 0.000 1.223 22 I HN 1.047 nan 8.210 nan 0.000 0.443 23 G N 7.269 116.157 108.800 0.147 0.000 2.596 23 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.304 23 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.304 23 G C 0.597 175.546 174.900 0.080 0.000 1.189 23 G CA 0.814 46.042 45.100 0.214 0.000 0.986 23 G HN 0.625 nan 8.290 nan 0.000 0.548 24 N N 1.876 120.606 118.700 0.051 0.000 2.280 24 N HA 0.170 4.910 4.740 -0.001 0.000 0.192 24 N C -0.259 175.191 175.510 -0.101 0.000 1.109 24 N CA -0.109 52.922 53.050 -0.031 0.000 0.855 24 N CB 0.145 38.600 38.487 -0.052 0.000 0.974 24 N HN 0.339 nan 8.380 nan 0.000 0.482 25 N N 1.196 119.787 118.700 -0.181 0.000 2.399 25 N HA 0.174 4.914 4.740 -0.001 0.000 0.295 25 N C -0.834 174.390 175.510 -0.477 0.000 1.048 25 N CA -0.109 52.601 53.050 -0.566 0.000 0.886 25 N CB 1.279 39.133 38.487 -1.054 0.000 1.185 25 N HN 0.099 nan 8.380 nan 0.000 0.487 26 E N 1.873 121.827 120.200 -0.410 0.000 2.070 26 E HA 0.282 4.632 4.350 -0.001 0.000 0.261 26 E C -0.187 176.363 176.600 -0.083 0.000 0.926 26 E CA -0.404 55.903 56.400 -0.156 0.000 0.760 26 E CB 1.001 30.692 29.700 -0.014 0.000 1.133 26 E HN 0.307 nan 8.360 nan 0.000 0.420 27 L N 3.069 124.208 121.223 -0.140 0.000 2.417 27 L HA 0.108 4.448 4.340 -0.001 0.000 0.268 27 L C 0.870 177.741 176.870 0.001 0.000 1.158 27 L CA -0.430 54.389 54.840 -0.036 0.000 0.819 27 L CB 0.468 42.417 42.059 -0.185 0.000 1.112 27 L HN 0.496 nan 8.230 nan 0.000 0.458 28 L N 1.629 122.880 121.223 0.047 0.000 2.567 28 L HA 0.115 4.455 4.340 -0.001 0.000 0.225 28 L C 0.283 177.230 176.870 0.128 0.000 1.119 28 L CA 0.654 55.562 54.840 0.113 0.000 0.871 28 L CB -0.837 41.348 42.059 0.209 0.000 1.036 28 L HN 0.819 nan 8.230 nan 0.000 0.459 29 H N -4.600 114.468 119.070 -0.005 0.000 2.902 29 H HA 0.539 5.094 4.556 -0.001 0.000 0.297 29 H C -0.144 175.079 175.328 -0.175 0.000 1.406 29 H CA -0.999 54.959 56.048 -0.149 0.000 1.134 29 H CB 0.567 30.174 29.762 -0.258 0.000 1.833 29 H HN -0.173 nan 8.280 nan 0.000 0.527 30 R N 0.140 120.519 120.500 -0.202 0.000 2.613 30 R HA 0.562 4.902 4.340 -0.001 0.000 0.361 30 R C -0.620 175.624 176.300 -0.094 0.000 1.072 30 R CA 0.055 56.040 56.100 -0.192 0.000 1.089 30 R CB 1.123 31.319 30.300 -0.173 0.000 1.343 30 R HN 0.572 nan 8.270 nan 0.000 0.571 31 A N 1.566 124.453 122.820 0.111 0.000 2.252 31 A HA 0.459 4.778 4.320 -0.001 0.000 0.309 31 A C 0.165 177.900 177.584 0.252 0.000 1.285 31 A CA -0.533 51.677 52.037 0.288 0.000 0.900 31 A CB 0.651 19.918 19.000 0.445 0.000 1.157 31 A HN 0.137 nan 8.150 nan 0.000 0.536 32 V N 2.037 122.016 119.914 0.108 0.000 2.881 32 V HA 0.718 4.838 4.120 -0.001 0.000 0.316 32 V C -0.267 175.842 176.094 0.026 0.000 1.070 32 V CA -1.033 61.252 62.300 -0.024 0.000 0.976 32 V CB 1.561 33.225 31.823 -0.265 0.000 1.038 32 V HN 0.634 nan 8.190 nan 0.000 0.446 33 I N 5.197 125.670 120.570 -0.162 0.000 2.312 33 I HA 0.399 4.569 4.170 -0.001 0.000 0.291 33 I C -2.128 173.937 176.117 -0.086 0.000 1.031 33 I CA -1.746 59.392 61.300 -0.271 0.000 1.293 33 I CB 1.500 39.157 38.000 -0.572 0.000 1.403 33 I HN 0.578 nan 8.210 nan 0.000 0.484 34 P HA 0.258 nan 4.420 nan 0.000 0.276 34 P C -2.651 174.674 177.300 0.042 0.000 1.252 34 P CA -2.060 61.089 63.100 0.082 0.000 0.802 34 P CB 0.023 31.814 31.700 0.151 0.000 1.035 35 P HA 0.132 nan 4.420 nan 0.000 0.267 35 P C -0.792 176.491 177.300 -0.028 0.000 1.209 35 P CA 0.665 63.761 63.100 -0.008 0.000 0.763 35 P CB 0.191 31.830 31.700 -0.101 0.000 0.816 36 L N 3.355 124.598 121.223 0.033 0.000 2.427 36 L HA 0.254 4.593 4.340 -0.001 0.000 0.264 36 L C 0.565 177.490 176.870 0.092 0.000 0.989 36 L CA -0.454 54.404 54.840 0.029 0.000 0.865 36 L CB 1.490 43.560 42.059 0.018 0.000 1.209 36 L HN 0.199 nan 8.230 nan 0.000 0.430 37 T N 2.776 117.382 114.554 0.086 0.000 2.908 37 T HA 0.104 4.453 4.350 -0.001 0.000 0.301 37 T C 1.048 175.925 174.700 0.296 0.000 1.019 37 T CA 0.040 62.230 62.100 0.150 0.000 1.152 37 T CB 0.564 69.525 68.868 0.154 0.000 0.966 37 T HN 0.436 nan 8.240 nan 0.000 0.540 38 R N 2.372 122.987 120.500 0.192 0.000 2.531 38 R HA 0.180 4.520 4.340 -0.001 0.000 0.316 38 R C 0.341 176.697 176.300 0.094 0.000 0.955 38 R CA -0.290 55.936 56.100 0.210 0.000 1.120 38 R CB 0.195 30.524 30.300 0.048 0.000 1.361 38 R HN 0.584 nan 8.270 nan 0.000 0.534 39 M N 0.480 120.080 119.600 0.000 0.000 2.393 39 M HA -0.234 4.246 4.480 -0.001 0.000 0.201 39 M C 0.232 176.516 176.300 -0.026 0.000 0.403 39 M CA 0.827 56.105 55.300 -0.037 0.000 0.471 39 M CB -1.642 30.892 32.600 -0.111 0.000 1.669 39 M HN -0.021 nan 8.290 nan 0.000 0.864 40 R N -0.533 119.919 120.500 -0.080 0.000 2.393 40 R HA 0.534 4.874 4.340 -0.001 0.000 0.244 40 R C 0.951 177.233 176.300 -0.030 0.000 0.920 40 R CA 0.788 56.844 56.100 -0.073 0.000 1.076 40 R CB 0.643 30.800 30.300 -0.238 0.000 1.119 40 R HN 0.503 nan 8.270 nan 0.000 0.524 41 A N 0.433 123.247 122.820 -0.011 0.000 2.351 41 A HA 0.417 4.736 4.320 -0.001 0.000 0.257 41 A C -0.372 177.216 177.584 0.007 0.000 1.087 41 A CA -0.379 51.644 52.037 -0.024 0.000 0.798 41 A CB 0.304 19.305 19.000 0.003 0.000 1.033 41 A HN 0.235 nan 8.150 nan 0.000 0.488 42 L N 1.253 122.460 121.223 -0.027 0.000 2.312 42 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 42 L C 0.071 176.975 176.870 0.056 0.000 1.070 42 L CA -0.420 54.417 54.840 -0.005 0.000 0.805 42 L CB 0.988 43.001 42.059 -0.078 0.000 1.174 42 L HN 0.858 nan 8.230 nan 0.000 0.434 43 H N 3.177 122.255 119.070 0.013 0.000 2.459 43 H HA 0.523 5.078 4.556 -0.001 0.000 0.332 43 H C -2.237 173.103 175.328 0.021 0.000 1.094 43 H CA -1.527 54.546 56.048 0.041 0.000 1.224 43 H CB 1.245 31.046 29.762 0.065 0.000 1.449 43 H HN 0.383 nan 8.280 nan 0.000 0.484 44 P HA 0.356 nan 4.420 nan 0.000 0.278 44 P C 0.442 177.597 177.300 -0.241 0.000 1.258 44 P CA 0.107 62.775 63.100 -0.719 0.000 0.811 44 P CB 1.185 32.575 31.700 -0.517 0.000 1.063 45 G N 0.451 109.190 108.800 -0.101 0.000 2.201 45 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.212 45 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.212 45 G C 0.245 175.114 174.900 -0.052 0.000 0.994 45 G CA 0.005 45.085 45.100 -0.033 0.000 0.644 45 G HN 0.681 nan 8.290 nan 0.000 0.508 46 N N -0.170 118.560 118.700 0.049 0.000 2.714 46 N HA -0.151 4.589 4.740 -0.001 0.000 0.253 46 N C 0.080 175.542 175.510 -0.079 0.000 1.024 46 N CA 1.103 54.197 53.050 0.073 0.000 0.726 46 N CB -0.567 38.045 38.487 0.210 0.000 0.908 46 N HN 0.545 nan 8.380 nan 0.000 0.542 47 I N 0.254 120.761 120.570 -0.106 0.000 2.371 47 I HA 0.248 4.417 4.170 -0.001 0.000 0.290 47 I C -1.668 174.317 176.117 -0.220 0.000 1.028 47 I CA -2.556 58.635 61.300 -0.182 0.000 1.345 47 I CB 0.298 38.199 38.000 -0.165 0.000 1.407 47 I HN -0.078 nan 8.210 nan 0.000 0.501 48 P HA -0.085 nan 4.420 nan 0.000 0.263 48 P C 0.156 177.285 177.300 -0.284 0.000 1.175 48 P CA 0.170 62.999 63.100 -0.451 0.000 0.761 48 P CB 0.282 31.431 31.700 -0.918 0.000 0.794 49 N N 3.626 122.216 118.700 -0.183 0.000 2.411 49 N HA -0.086 4.654 4.740 -0.001 0.000 0.265 49 N C 1.154 176.548 175.510 -0.194 0.000 1.266 49 N CA 0.325 53.268 53.050 -0.179 0.000 0.889 49 N CB 0.356 38.788 38.487 -0.092 0.000 1.069 49 N HN 0.268 nan 8.380 nan 0.000 0.476 50 R N 2.472 122.824 120.500 -0.248 0.000 2.148 50 R HA -0.069 4.271 4.340 -0.001 0.000 0.227 50 R C 0.405 176.573 176.300 -0.221 0.000 1.103 50 R CA 0.971 56.943 56.100 -0.213 0.000 0.983 50 R CB 0.212 30.392 30.300 -0.200 0.000 0.874 50 R HN 0.639 nan 8.270 nan 0.000 0.451 51 D N -1.229 118.933 120.400 -0.396 0.000 2.262 51 D HA -0.062 4.578 4.640 -0.001 0.000 0.212 51 D C 1.471 177.683 176.300 -0.147 0.000 0.964 51 D CA 0.805 54.550 54.000 -0.426 0.000 0.875 51 D CB 0.174 40.437 40.800 -0.896 0.000 0.996 51 D HN 0.292 nan 8.370 nan 0.000 0.497 52 W N 0.421 121.787 121.300 0.110 0.000 2.773 52 W HA 0.462 5.122 4.660 -0.001 0.000 0.297 52 W C 1.890 178.539 176.519 0.217 0.000 1.050 52 W CA -0.434 57.025 57.345 0.190 0.000 1.467 52 W CB -0.719 28.938 29.460 0.328 0.000 0.977 52 W HN -0.109 nan 8.180 nan 0.000 0.573 53 A N 0.862 123.896 122.820 0.356 0.000 1.898 53 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 53 A C 2.066 179.871 177.584 0.369 0.000 1.181 53 A CA 2.065 54.315 52.037 0.355 0.000 0.620 53 A CB -0.842 18.279 19.000 0.201 0.000 0.819 53 A HN -0.056 nan 8.150 nan 0.000 0.442 54 V N 0.195 120.240 119.914 0.218 0.000 2.287 54 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 54 V C 2.637 178.852 176.094 0.201 0.000 1.053 54 V CA 2.529 64.939 62.300 0.183 0.000 1.027 54 V CB -0.750 31.125 31.823 0.087 0.000 0.646 54 V HN 0.704 nan 8.190 nan 0.000 0.447 55 E N -0.201 120.112 120.200 0.188 0.000 2.031 55 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 55 E C 2.074 178.745 176.600 0.119 0.000 0.994 55 E CA 1.917 58.407 56.400 0.149 0.000 0.800 55 E CB -0.642 29.157 29.700 0.166 0.000 0.752 55 E HN 0.666 nan 8.360 nan 0.000 0.447 56 Y N -0.397 119.849 120.300 -0.091 0.000 2.114 56 Y HA -0.321 4.228 4.550 -0.001 0.000 0.282 56 Y C 1.882 177.662 175.900 -0.200 0.000 1.165 56 Y CA 2.265 60.174 58.100 -0.318 0.000 1.148 56 Y CB -0.592 37.414 38.460 -0.757 0.000 0.972 56 Y HN 0.154 nan 8.280 nan 0.000 0.504 57 Y N -0.328 119.969 120.300 -0.007 0.000 2.263 57 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 57 Y C 2.695 178.552 175.900 -0.072 0.000 1.130 57 Y CA 1.784 59.839 58.100 -0.076 0.000 1.179 57 Y CB -0.858 37.666 38.460 0.107 0.000 0.998 57 Y HN 0.077 nan 8.280 nan 0.000 0.532 58 T N -0.160 114.479 114.554 0.142 0.000 2.746 58 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 58 T C 1.788 176.507 174.700 0.031 0.000 1.039 58 T CA 1.654 63.802 62.100 0.080 0.000 1.142 58 T CB -0.251 68.667 68.868 0.083 0.000 0.866 58 T HN 0.407 nan 8.240 nan 0.000 0.444 59 Q N 0.465 120.262 119.800 -0.006 0.000 2.096 59 Q HA -0.071 4.268 4.340 -0.001 0.000 0.204 59 Q C 2.391 178.378 176.000 -0.022 0.000 0.982 59 Q CA 1.322 57.114 55.803 -0.018 0.000 0.850 59 Q CB -0.158 28.555 28.738 -0.042 0.000 0.901 59 Q HN 0.394 nan 8.270 nan 0.000 0.422 60 R N -0.418 120.019 120.500 -0.104 0.000 2.299 60 R HA 0.116 4.456 4.340 -0.001 0.000 0.197 60 R C 1.232 177.524 176.300 -0.013 0.000 0.971 60 R CA 0.574 56.631 56.100 -0.071 0.000 1.030 60 R CB 0.323 30.428 30.300 -0.325 0.000 0.932 60 R HN 0.084 nan 8.270 nan 0.000 0.477 61 A N 1.098 123.925 122.820 0.012 0.000 2.415 61 A HA -0.016 4.304 4.320 -0.001 0.000 0.248 61 A C 1.707 179.323 177.584 0.053 0.000 1.299 61 A CA -0.341 51.718 52.037 0.037 0.000 0.899 61 A CB -0.099 18.923 19.000 0.036 0.000 0.997 61 A HN 0.379 nan 8.150 nan 0.000 0.506 62 Q N -0.287 119.553 119.800 0.065 0.000 2.167 62 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 62 Q C 1.172 177.215 176.000 0.072 0.000 0.970 62 Q CA 0.915 56.755 55.803 0.062 0.000 0.855 62 Q CB -0.394 28.379 28.738 0.059 0.000 0.911 62 Q HN 0.355 nan 8.270 nan 0.000 0.438 63 R N 2.597 123.158 120.500 0.103 0.000 2.248 63 R HA 0.287 4.627 4.340 -0.001 0.000 0.328 63 R C -2.602 173.788 176.300 0.150 0.000 1.067 63 R CA -2.495 53.671 56.100 0.110 0.000 0.924 63 R CB 0.422 30.776 30.300 0.091 0.000 1.013 63 R HN 0.008 nan 8.270 nan 0.000 0.454 64 P HA 0.103 nan 4.420 nan 0.000 0.267 64 P C 0.072 177.475 177.300 0.171 0.000 1.200 64 P CA 0.871 64.028 63.100 0.095 0.000 0.772 64 P CB 0.661 32.406 31.700 0.076 0.000 0.855 65 G N 0.783 109.638 108.800 0.090 0.000 2.160 65 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.251 65 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.251 65 G C 0.083 175.095 174.900 0.186 0.000 1.008 65 G CA 0.045 45.282 45.100 0.228 0.000 0.724 65 G HN 0.603 nan 8.290 nan 0.000 0.514 66 T N 0.796 115.449 114.554 0.165 0.000 2.806 66 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 66 T C 0.565 175.378 174.700 0.188 0.000 0.966 66 T CA -0.113 62.069 62.100 0.136 0.000 1.060 66 T CB 1.548 70.559 68.868 0.238 0.000 0.927 66 T HN 0.418 nan 8.240 nan 0.000 0.485 67 M N 4.889 124.544 119.600 0.092 0.000 2.120 67 M HA 0.466 4.946 4.480 -0.001 0.000 0.354 67 M C -1.324 174.983 176.300 0.011 0.000 1.287 67 M CA -0.312 55.048 55.300 0.101 0.000 1.103 67 M CB 0.076 32.585 32.600 -0.152 0.000 1.623 67 M HN 0.543 nan 8.290 nan 0.000 0.471 68 I N 6.541 127.169 120.570 0.098 0.000 2.406 68 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 68 I C -0.756 175.434 176.117 0.122 0.000 0.999 68 I CA -0.647 60.686 61.300 0.054 0.000 1.124 68 I CB 1.740 39.800 38.000 0.099 0.000 1.289 68 I HN 0.685 nan 8.210 nan 0.000 0.441 69 I N 5.239 125.855 120.570 0.078 0.000 2.354 69 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 69 I C 0.800 177.028 176.117 0.187 0.000 0.989 69 I CA -0.505 60.878 61.300 0.138 0.000 1.188 69 I CB 1.904 39.950 38.000 0.075 0.000 1.342 69 I HN 0.608 nan 8.210 nan 0.000 0.457 70 T N 2.428 117.111 114.554 0.215 0.000 2.802 70 T HA 0.139 4.488 4.350 -0.001 0.000 0.305 70 T C 0.376 175.227 174.700 0.251 0.000 1.053 70 T CA -0.821 61.477 62.100 0.330 0.000 1.058 70 T CB 0.635 69.657 68.868 0.257 0.000 0.988 70 T HN 0.695 nan 8.240 nan 0.000 0.539 71 E N 0.810 121.225 120.200 0.358 0.000 2.492 71 E HA 0.123 4.472 4.350 -0.001 0.000 0.266 71 E C 0.670 177.302 176.600 0.054 0.000 1.047 71 E CA -0.421 56.089 56.400 0.182 0.000 0.968 71 E CB -0.172 29.694 29.700 0.276 0.000 0.960 71 E HN 0.888 nan 8.360 nan 0.000 0.452 72 G N 0.721 109.378 108.800 -0.239 0.000 2.432 72 G HA2 0.384 4.343 3.960 -0.001 0.000 0.239 72 G HA3 0.384 4.343 3.960 -0.001 0.000 0.239 72 G C -0.680 174.310 174.900 0.149 0.000 1.291 72 G CA -0.005 44.943 45.100 -0.254 0.000 0.863 72 G HN 0.696 nan 8.290 nan 0.000 0.560 73 A N 1.970 124.933 122.820 0.239 0.000 2.343 73 A HA 0.706 5.025 4.320 -0.001 0.000 0.316 73 A C -0.669 177.133 177.584 0.363 0.000 1.104 73 A CA -0.728 51.454 52.037 0.242 0.000 0.768 73 A CB 0.887 19.981 19.000 0.157 0.000 1.213 73 A HN 0.501 nan 8.150 nan 0.000 0.456 74 F N 2.359 122.564 119.950 0.425 0.000 2.538 74 F HA 0.156 4.682 4.527 -0.001 0.000 0.371 74 F C 1.827 177.831 175.800 0.341 0.000 1.087 74 F CA -0.585 57.609 58.000 0.324 0.000 1.250 74 F CB 0.372 39.582 39.000 0.351 0.000 1.110 74 F HN 0.615 nan 8.300 nan 0.000 0.570 75 I N -0.374 120.405 120.570 0.347 0.000 2.928 75 I HA 0.068 4.238 4.170 -0.001 0.000 0.266 75 I C 0.454 176.705 176.117 0.223 0.000 1.234 75 I CA 0.594 62.020 61.300 0.209 0.000 1.483 75 I CB -0.257 37.692 38.000 -0.085 0.000 1.097 75 I HN 0.443 nan 8.210 nan 0.000 0.455 76 S N -1.062 114.668 115.700 0.050 0.000 2.615 76 S HA 0.435 4.904 4.470 -0.001 0.000 0.268 76 S C -2.551 171.434 174.600 -1.025 0.000 1.146 76 S CA -0.876 57.009 58.200 -0.524 0.000 0.818 76 S CB 1.305 64.291 63.200 -0.357 0.000 1.111 76 S HN -0.208 nan 8.310 nan 0.000 0.465 77 P HA -0.075 nan 4.420 nan 0.000 0.215 77 P C 1.493 178.484 177.300 -0.515 0.000 1.153 77 P CA 1.464 64.011 63.100 -0.923 0.000 0.853 77 P CB 0.054 31.357 31.700 -0.662 0.000 0.788 78 Q N 0.031 119.578 119.800 -0.422 0.000 2.297 78 Q HA -0.001 4.339 4.340 -0.001 0.000 0.204 78 Q C 1.858 177.748 176.000 -0.183 0.000 0.962 78 Q CA 1.472 57.110 55.803 -0.276 0.000 0.879 78 Q CB -1.267 27.289 28.738 -0.303 0.000 0.947 78 Q HN 0.120 nan 8.270 nan 0.000 0.462 79 A N -0.662 122.040 122.820 -0.197 0.000 2.167 79 A HA 0.312 4.631 4.320 -0.001 0.000 0.214 79 A C 1.274 178.450 177.584 -0.679 0.000 1.151 79 A CA 0.766 52.688 52.037 -0.191 0.000 0.735 79 A CB -0.559 18.387 19.000 -0.090 0.000 0.802 79 A HN 0.439 nan 8.150 nan 0.000 0.467 80 G N -2.493 105.729 108.800 -0.962 0.000 2.695 80 G HA2 0.469 4.429 3.960 -0.001 0.000 0.213 80 G HA3 0.469 4.429 3.960 -0.001 0.000 0.213 80 G C 0.766 174.977 174.900 -1.147 0.000 1.406 80 G CA -0.072 43.901 45.100 -1.879 0.000 1.049 80 G HN 1.261 nan 8.290 nan 0.000 0.573 81 G N -3.154 105.133 108.800 -0.855 0.000 2.559 81 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.202 81 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.202 81 G C -0.612 174.113 174.900 -0.290 0.000 0.992 81 G CA -0.233 44.582 45.100 -0.475 0.000 0.764 81 G HN 0.511 nan 8.290 nan 0.000 0.525 82 Y N 1.487 121.796 120.300 0.015 0.000 2.350 82 Y HA 0.497 5.047 4.550 -0.001 0.000 0.338 82 Y C 0.695 176.752 175.900 0.263 0.000 0.961 82 Y CA -1.969 56.210 58.100 0.132 0.000 1.100 82 Y CB 1.650 40.188 38.460 0.131 0.000 1.179 82 Y HN -0.047 nan 8.280 nan 0.000 0.454 83 D N 0.687 121.288 120.400 0.334 0.000 2.218 83 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 83 D C 0.449 176.926 176.300 0.296 0.000 0.976 83 D CA 1.331 55.493 54.000 0.271 0.000 0.853 83 D CB 0.237 41.019 40.800 -0.030 0.000 0.939 83 D HN 0.501 nan 8.370 nan 0.000 0.481 84 N N 0.151 118.995 118.700 0.240 0.000 2.273 84 N HA 0.235 4.975 4.740 -0.001 0.000 0.231 84 N C -0.325 175.270 175.510 0.142 0.000 1.134 84 N CA -0.055 53.095 53.050 0.167 0.000 0.856 84 N CB 1.239 39.788 38.487 0.102 0.000 1.068 84 N HN -0.007 nan 8.380 nan 0.000 0.510 85 A N 1.806 124.749 122.820 0.206 0.000 2.312 85 A HA 0.634 4.954 4.320 -0.001 0.000 0.328 85 A C -2.392 175.211 177.584 0.032 0.000 1.158 85 A CA -1.451 50.640 52.037 0.091 0.000 0.821 85 A CB 1.237 20.239 19.000 0.004 0.000 1.170 85 A HN -0.077 nan 8.150 nan 0.000 0.490 86 P HA 0.439 nan 4.420 nan 0.000 0.279 86 P C 0.060 177.476 177.300 0.193 0.000 1.252 86 P CA 0.052 63.224 63.100 0.121 0.000 0.811 86 P CB 1.606 33.404 31.700 0.163 0.000 1.035 87 G N -0.717 108.195 108.800 0.188 0.000 2.735 87 G HA2 0.488 4.448 3.960 -0.001 0.000 0.301 87 G HA3 0.488 4.448 3.960 -0.001 0.000 0.301 87 G C -0.942 174.111 174.900 0.254 0.000 1.279 87 G CA -0.684 44.570 45.100 0.256 0.000 1.019 87 G HN 0.384 nan 8.290 nan 0.000 0.497 88 V N 0.413 120.491 119.914 0.274 0.000 3.047 88 V HA 0.238 4.357 4.120 -0.001 0.000 0.374 88 V C 0.275 176.501 176.094 0.221 0.000 1.399 88 V CA -0.322 62.080 62.300 0.170 0.000 1.251 88 V CB -0.511 31.331 31.823 0.031 0.000 1.228 88 V HN 0.837 nan 8.190 nan 0.000 0.589 89 W N 0.605 121.990 121.300 0.141 0.000 2.842 89 W HA 0.474 5.134 4.660 -0.001 0.000 0.267 89 W C 0.723 177.294 176.519 0.088 0.000 1.219 89 W CA 0.573 57.976 57.345 0.096 0.000 1.458 89 W CB -0.541 28.967 29.460 0.081 0.000 1.006 89 W HN 0.322 nan 8.180 nan 0.000 0.603 90 S N 0.414 115.962 115.700 -0.253 0.000 2.664 90 S HA 0.349 4.819 4.470 -0.001 0.000 0.304 90 S C 0.685 175.250 174.600 -0.058 0.000 1.099 90 S CA -0.436 57.697 58.200 -0.112 0.000 1.003 90 S CB 2.262 65.320 63.200 -0.238 0.000 1.092 90 S HN 0.241 nan 8.310 nan 0.000 0.525 91 E N 0.787 120.982 120.200 -0.009 0.000 2.085 91 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 91 E C 1.750 178.330 176.600 -0.033 0.000 0.994 91 E CA 1.516 57.914 56.400 -0.003 0.000 0.801 91 E CB -0.142 29.561 29.700 0.005 0.000 0.743 91 E HN 0.878 nan 8.360 nan 0.000 0.453 92 E N 0.697 120.858 120.200 -0.064 0.000 2.110 92 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 92 E C 2.021 178.548 176.600 -0.121 0.000 0.988 92 E CA 1.180 57.526 56.400 -0.089 0.000 0.804 92 E CB 0.132 29.774 29.700 -0.096 0.000 0.745 92 E HN 0.281 nan 8.360 nan 0.000 0.458 93 Q N -0.743 118.972 119.800 -0.141 0.000 2.083 93 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 93 Q C 2.101 178.112 176.000 0.018 0.000 0.969 93 Q CA 1.220 56.950 55.803 -0.120 0.000 0.838 93 Q CB 0.027 28.696 28.738 -0.114 0.000 0.900 93 Q HN 0.279 nan 8.270 nan 0.000 0.436 94 M N -0.071 119.575 119.600 0.077 0.000 2.296 94 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 94 M C 2.117 178.432 176.300 0.026 0.000 1.064 94 M CA 0.953 56.329 55.300 0.126 0.000 1.109 94 M CB -0.728 31.930 32.600 0.097 0.000 1.396 94 M HN 0.062 nan 8.290 nan 0.000 0.430 95 V N 0.441 120.339 119.914 -0.028 0.000 2.407 95 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 95 V C 2.405 178.435 176.094 -0.107 0.000 1.055 95 V CA 1.527 63.794 62.300 -0.054 0.000 1.049 95 V CB -0.460 31.330 31.823 -0.055 0.000 0.662 95 V HN 0.388 nan 8.190 nan 0.000 0.455 96 E N -1.439 118.659 120.200 -0.170 0.000 2.112 96 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 96 E C 1.992 178.377 176.600 -0.358 0.000 0.979 96 E CA 0.964 57.205 56.400 -0.266 0.000 0.814 96 E CB -0.300 29.186 29.700 -0.356 0.000 0.762 96 E HN 0.760 nan 8.360 nan 0.000 0.460 97 W N 1.766 122.842 121.300 -0.373 0.000 2.358 97 W HA -0.168 4.491 4.660 -0.001 0.000 0.303 97 W C 2.478 178.329 176.519 -1.114 0.000 1.208 97 W CA 1.565 58.451 57.345 -0.765 0.000 1.274 97 W CB -0.479 28.595 29.460 -0.643 0.000 1.138 97 W HN 0.025 nan 8.180 nan 0.000 0.515 98 T N 0.529 114.858 114.554 -0.376 0.000 2.699 98 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 98 T C 1.481 176.091 174.700 -0.150 0.000 1.036 98 T CA 1.862 63.848 62.100 -0.189 0.000 1.147 98 T CB -0.307 68.546 68.868 -0.025 0.000 0.862 98 T HN 0.204 nan 8.240 nan 0.000 0.446 99 K N 0.427 120.732 120.400 -0.158 0.000 2.057 99 K HA 0.081 4.400 4.320 -0.001 0.000 0.206 99 K C 2.277 178.818 176.600 -0.099 0.000 1.050 99 K CA 1.008 57.238 56.287 -0.095 0.000 0.935 99 K CB -0.293 32.153 32.500 -0.090 0.000 0.715 99 K HN 0.331 nan 8.250 nan 0.000 0.439 100 I N 0.533 120.988 120.570 -0.191 0.000 2.179 100 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 100 I C 1.975 178.068 176.117 -0.040 0.000 1.088 100 I CA 1.244 62.465 61.300 -0.133 0.000 1.357 100 I CB -0.324 37.542 38.000 -0.225 0.000 1.051 100 I HN 0.011 nan 8.210 nan 0.000 0.409 101 F N 1.253 121.157 119.950 -0.078 0.000 2.134 101 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 101 F C 2.272 177.929 175.800 -0.238 0.000 1.097 101 F CA 1.149 59.008 58.000 -0.235 0.000 1.264 101 F CB -1.788 37.117 39.000 -0.160 0.000 1.001 101 F HN 0.181 nan 8.300 nan 0.000 0.479 102 N N 0.136 118.902 118.700 0.110 0.000 2.069 102 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 102 N C 2.032 177.592 175.510 0.082 0.000 1.031 102 N CA 1.066 54.185 53.050 0.115 0.000 0.852 102 N CB -0.314 38.224 38.487 0.085 0.000 1.018 102 N HN 0.246 nan 8.380 nan 0.000 0.423 103 A N 1.293 124.142 122.820 0.049 0.000 1.902 103 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 103 A C 2.133 179.745 177.584 0.046 0.000 1.181 103 A CA 1.061 53.128 52.037 0.050 0.000 0.623 103 A CB -0.608 18.425 19.000 0.055 0.000 0.818 103 A HN 0.198 nan 8.150 nan 0.000 0.443 104 I N -1.336 119.243 120.570 0.016 0.000 2.252 104 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 104 I C 2.367 178.493 176.117 0.014 0.000 1.102 104 I CA 1.187 62.483 61.300 -0.008 0.000 1.385 104 I CB -0.489 37.474 38.000 -0.062 0.000 1.064 104 I HN 0.348 nan 8.210 nan 0.000 0.414 105 H N 0.845 119.912 119.070 -0.006 0.000 2.423 105 H HA -0.139 4.417 4.556 -0.001 0.000 0.297 105 H C 2.074 177.374 175.328 -0.046 0.000 1.075 105 H CA 1.350 57.366 56.048 -0.053 0.000 1.342 105 H CB -0.320 29.439 29.762 -0.006 0.000 1.395 105 H HN 0.494 nan 8.280 nan 0.000 0.530 106 E N 1.218 121.483 120.200 0.108 0.000 2.204 106 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 106 E C 0.878 177.495 176.600 0.029 0.000 0.989 106 E CA 0.823 57.257 56.400 0.057 0.000 0.824 106 E CB 0.102 29.835 29.700 0.054 0.000 0.756 106 E HN 0.164 nan 8.360 nan 0.000 0.477 107 K N 0.954 121.366 120.400 0.021 0.000 2.458 107 K HA 0.070 4.389 4.320 -0.001 0.000 0.194 107 K C 0.046 176.623 176.600 -0.038 0.000 1.024 107 K CA 0.049 56.338 56.287 0.004 0.000 1.108 107 K CB 0.197 32.705 32.500 0.014 0.000 0.846 107 K HN 0.119 nan 8.250 nan 0.000 0.518 108 K N 0.381 120.736 120.400 -0.076 0.000 3.069 108 K HA -0.137 4.182 4.320 -0.001 0.000 0.267 108 K C -0.287 176.073 176.600 -0.400 0.000 1.082 108 K CA 0.451 56.627 56.287 -0.185 0.000 0.782 108 K CB -1.434 31.012 32.500 -0.090 0.000 1.230 108 K HN 0.053 nan 8.250 nan 0.000 0.488 109 S N -0.801 114.663 115.700 -0.394 0.000 2.786 109 S HA 0.833 5.303 4.470 -0.001 0.000 0.307 109 S C -0.315 173.881 174.600 -0.674 0.000 1.121 109 S CA -0.809 57.054 58.200 -0.560 0.000 0.975 109 S CB 0.836 63.951 63.200 -0.142 0.000 1.220 109 S HN 0.203 nan 8.310 nan 0.000 0.550 110 F N 0.138 120.187 119.950 0.166 0.000 2.579 110 F HA 0.766 5.292 4.527 -0.001 0.000 0.324 110 F C -0.203 175.690 175.800 0.154 0.000 1.058 110 F CA -0.911 57.217 58.000 0.213 0.000 0.944 110 F CB 1.513 40.657 39.000 0.240 0.000 1.245 110 F HN 0.251 nan 8.300 nan 0.000 0.477 111 V N 1.716 121.788 119.914 0.262 0.000 2.668 111 V HA 0.517 4.636 4.120 -0.001 0.000 0.304 111 V C -2.193 173.880 176.094 -0.034 0.000 1.071 111 V CA -0.599 61.755 62.300 0.091 0.000 0.894 111 V CB 1.327 33.073 31.823 -0.129 0.000 1.008 111 V HN 0.715 nan 8.190 nan 0.000 0.425 112 W N 4.733 125.987 121.300 -0.077 0.000 2.532 112 W HA 0.696 5.355 4.660 -0.001 0.000 0.321 112 W C -0.309 176.158 176.519 -0.087 0.000 1.037 112 W CA -0.668 56.639 57.345 -0.063 0.000 1.220 112 W CB 2.081 31.572 29.460 0.051 0.000 1.361 112 W HN 0.424 nan 8.180 nan 0.000 0.468 113 V N 3.583 123.487 119.914 -0.017 0.000 2.432 113 V HA 0.164 4.284 4.120 -0.001 0.000 0.275 113 V C 0.209 176.330 176.094 0.045 0.000 1.043 113 V CA -0.886 61.367 62.300 -0.078 0.000 0.925 113 V CB 1.164 32.839 31.823 -0.247 0.000 0.985 113 V HN 0.488 nan 8.190 nan 0.000 0.466 114 Q N 4.683 124.517 119.800 0.057 0.000 2.295 114 Q HA 0.412 4.751 4.340 -0.001 0.000 0.259 114 Q C -1.044 175.029 176.000 0.122 0.000 0.976 114 Q CA -0.473 55.381 55.803 0.086 0.000 0.923 114 Q CB 0.763 29.504 28.738 0.004 0.000 1.185 114 Q HN 0.684 nan 8.270 nan 0.000 0.410 115 L N 4.677 126.019 121.223 0.200 0.000 2.281 115 L HA 0.327 4.667 4.340 -0.001 0.000 0.285 115 L C -0.581 176.541 176.870 0.418 0.000 1.074 115 L CA -0.535 54.475 54.840 0.283 0.000 0.817 115 L CB 0.323 42.579 42.059 0.329 0.000 1.168 115 L HN 0.620 nan 8.230 nan 0.000 0.434 116 W N 4.801 126.211 121.300 0.183 0.000 2.587 116 W HA 0.626 5.286 4.660 -0.001 0.000 0.324 116 W C -1.339 175.264 176.519 0.141 0.000 1.040 116 W CA -0.958 56.492 57.345 0.176 0.000 1.222 116 W CB 1.632 31.192 29.460 0.167 0.000 1.381 116 W HN 0.011 nan 8.180 nan 0.000 0.483 117 V N 7.843 127.839 119.914 0.136 0.000 2.569 117 V HA 0.182 4.302 4.120 -0.001 0.000 0.301 117 V C 0.787 176.733 176.094 -0.245 0.000 1.044 117 V CA -0.555 61.653 62.300 -0.154 0.000 0.874 117 V CB 1.583 33.261 31.823 -0.241 0.000 1.002 117 V HN 0.626 nan 8.190 nan 0.000 0.424 118 L N 3.318 124.299 121.223 -0.404 0.000 2.179 118 L HA 0.210 4.549 4.340 -0.001 0.000 0.208 118 L C 1.869 178.738 176.870 -0.000 0.000 1.096 118 L CA 1.436 56.118 54.840 -0.264 0.000 0.779 118 L CB -0.598 41.144 42.059 -0.529 0.000 0.922 118 L HN 1.009 nan 8.230 nan 0.000 0.443 119 G N 1.021 109.783 108.800 -0.063 0.000 2.596 119 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.295 119 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.295 119 G C 0.192 175.151 174.900 0.099 0.000 1.240 119 G CA 0.564 45.651 45.100 -0.021 0.000 0.985 119 G HN 0.522 nan 8.290 nan 0.000 0.555 120 W N 0.919 122.160 121.300 -0.099 0.000 2.961 120 W HA 0.585 5.244 4.660 -0.001 0.000 0.240 120 W C 1.976 178.591 176.519 0.159 0.000 1.305 120 W CA 1.262 58.553 57.345 -0.090 0.000 1.465 120 W CB -1.511 27.878 29.460 -0.119 0.000 1.135 120 W HN 1.084 nan 8.180 nan 0.000 0.688 121 A N 0.783 123.900 122.820 0.495 0.000 2.218 121 A HA 0.538 4.858 4.320 -0.001 0.000 0.209 121 A C 1.520 179.204 177.584 0.168 0.000 1.168 121 A CA 0.421 52.651 52.037 0.322 0.000 0.804 121 A CB -0.870 18.336 19.000 0.344 0.000 0.834 121 A HN 0.219 nan 8.150 nan 0.000 0.482 122 A N -0.434 122.434 122.820 0.079 0.000 2.366 122 A HA 0.528 4.848 4.320 -0.001 0.000 0.249 122 A C -0.503 177.047 177.584 -0.057 0.000 1.084 122 A CA -0.298 51.601 52.037 -0.230 0.000 0.794 122 A CB -0.208 18.684 19.000 -0.179 0.000 1.034 122 A HN 0.241 nan 8.150 nan 0.000 0.491 123 F N 1.611 121.570 119.950 0.015 0.000 2.466 123 F HA 0.311 4.838 4.527 -0.001 0.000 0.363 123 F C -1.550 174.121 175.800 -0.216 0.000 1.109 123 F CA -1.749 56.218 58.000 -0.056 0.000 1.161 123 F CB 0.535 39.555 39.000 0.033 0.000 1.117 123 F HN 0.388 nan 8.300 nan 0.000 0.539 124 P HA -0.172 nan 4.420 nan 0.000 0.218 124 P C 1.304 178.495 177.300 -0.181 0.000 1.148 124 P CA 1.459 64.280 63.100 -0.466 0.000 0.822 124 P CB 0.142 31.381 31.700 -0.768 0.000 0.784 125 D N -1.291 119.041 120.400 -0.114 0.000 2.178 125 D HA -0.151 4.488 4.640 -0.001 0.000 0.202 125 D C 1.370 177.657 176.300 -0.022 0.000 0.974 125 D CA 1.081 55.039 54.000 -0.069 0.000 0.841 125 D CB -1.070 39.682 40.800 -0.081 0.000 0.953 125 D HN 0.063 nan 8.370 nan 0.000 0.478 126 N N 0.588 119.307 118.700 0.031 0.000 2.142 126 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 126 N C 2.198 177.715 175.510 0.012 0.000 1.023 126 N CA 0.506 53.585 53.050 0.047 0.000 0.852 126 N CB -0.357 38.200 38.487 0.118 0.000 0.998 126 N HN 0.277 nan 8.380 nan 0.000 0.424 127 L N 0.476 121.690 121.223 -0.015 0.000 2.056 127 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 127 L C 2.364 179.216 176.870 -0.029 0.000 1.078 127 L CA 1.153 55.972 54.840 -0.035 0.000 0.749 127 L CB -0.471 41.568 42.059 -0.033 0.000 0.901 127 L HN 0.097 nan 8.230 nan 0.000 0.433 128 A N 0.085 122.885 122.820 -0.033 0.000 1.902 128 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 128 A C 2.437 180.008 177.584 -0.021 0.000 1.181 128 A CA 1.639 53.658 52.037 -0.031 0.000 0.623 128 A CB -0.621 18.354 19.000 -0.041 0.000 0.818 128 A HN 0.361 nan 8.150 nan 0.000 0.443 129 R N -0.235 120.257 120.500 -0.013 0.000 2.119 129 R HA -0.210 4.130 4.340 -0.001 0.000 0.246 129 R C 0.386 176.691 176.300 0.008 0.000 1.146 129 R CA 2.082 58.183 56.100 0.002 0.000 0.962 129 R CB -0.323 29.986 30.300 0.016 0.000 0.863 129 R HN 0.398 nan 8.270 nan 0.000 0.442 130 D N -1.330 119.073 120.400 0.005 0.000 2.328 130 D HA 0.133 4.772 4.640 -0.001 0.000 0.221 130 D C 0.605 176.892 176.300 -0.022 0.000 1.072 130 D CA 0.917 54.919 54.000 0.003 0.000 0.850 130 D CB 0.726 41.533 40.800 0.012 0.000 0.922 130 D HN 0.536 nan 8.370 nan 0.000 0.516 131 G N 1.018 109.801 108.800 -0.028 0.000 2.182 131 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.248 131 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.248 131 G C 0.048 174.913 174.900 -0.059 0.000 1.042 131 G CA -0.007 45.068 45.100 -0.041 0.000 0.775 131 G HN 0.312 nan 8.290 nan 0.000 0.501 132 L N -0.961 120.228 121.223 -0.058 0.000 2.322 132 L HA 0.685 5.024 4.340 -0.001 0.000 0.269 132 L C 1.136 177.978 176.870 -0.047 0.000 1.012 132 L CA -1.392 53.403 54.840 -0.075 0.000 0.815 132 L CB 1.314 43.317 42.059 -0.093 0.000 1.295 132 L HN 0.118 nan 8.230 nan 0.000 0.438 133 R N 0.031 120.501 120.500 -0.051 0.000 2.615 133 R HA 0.193 4.532 4.340 -0.001 0.000 0.270 133 R C -1.121 175.253 176.300 0.122 0.000 1.081 133 R CA -0.525 55.571 56.100 -0.006 0.000 1.154 133 R CB 0.516 30.768 30.300 -0.080 0.000 1.063 133 R HN 0.356 nan 8.270 nan 0.000 0.519 134 Y N 2.168 122.479 120.300 0.018 0.000 2.595 134 Y HA 0.194 4.744 4.550 -0.001 0.000 0.336 134 Y C -1.008 174.972 175.900 0.132 0.000 0.996 134 Y CA -1.375 56.758 58.100 0.054 0.000 1.260 134 Y CB -0.016 38.473 38.460 0.049 0.000 1.108 134 Y HN 0.506 nan 8.280 nan 0.000 0.509 135 D N 2.706 123.132 120.400 0.044 0.000 2.253 135 D HA 0.457 5.097 4.640 -0.001 0.000 0.249 135 D C -0.453 175.781 176.300 -0.111 0.000 1.049 135 D CA 0.072 54.099 54.000 0.045 0.000 0.929 135 D CB 2.034 42.962 40.800 0.214 0.000 1.176 135 D HN 0.497 nan 8.370 nan 0.000 0.437 136 S N -0.883 114.760 115.700 -0.095 0.000 2.727 136 S HA 0.549 5.019 4.470 -0.001 0.000 0.278 136 S C 0.386 174.818 174.600 -0.281 0.000 1.186 136 S CA 0.082 58.168 58.200 -0.190 0.000 0.836 136 S CB 0.884 63.963 63.200 -0.201 0.000 1.186 136 S HN 0.292 nan 8.310 nan 0.000 0.499 137 A N 0.747 123.198 122.820 -0.616 0.000 1.930 137 A HA 0.373 4.693 4.320 -0.001 0.000 0.217 137 A C 0.862 178.099 177.584 -0.577 0.000 1.175 137 A CA 1.372 52.757 52.037 -1.087 0.000 0.627 137 A CB -0.573 17.558 19.000 -1.449 0.000 0.815 137 A HN 0.678 nan 8.150 nan 0.000 0.443 138 S N -1.338 114.119 115.700 -0.405 0.000 2.697 138 S HA 0.464 4.933 4.470 -0.001 0.000 0.289 138 S C -0.584 173.921 174.600 -0.158 0.000 1.149 138 S CA -0.023 58.016 58.200 -0.268 0.000 0.850 138 S CB 1.501 64.537 63.200 -0.274 0.000 1.151 138 S HN 0.526 nan 8.310 nan 0.000 0.491 139 D N -0.695 119.637 120.400 -0.113 0.000 2.527 139 D HA 0.018 4.658 4.640 -0.001 0.000 0.224 139 D C 0.168 176.436 176.300 -0.053 0.000 1.217 139 D CA -0.149 53.855 54.000 0.007 0.000 0.819 139 D CB -0.336 40.484 40.800 0.035 0.000 1.061 139 D HN 0.581 nan 8.370 nan 0.000 0.515 140 N N 0.475 119.035 118.700 -0.234 0.000 2.177 140 N HA 0.100 4.840 4.740 -0.001 0.000 0.218 140 N C -0.555 174.581 175.510 -0.623 0.000 1.182 140 N CA -0.162 52.676 53.050 -0.353 0.000 0.882 140 N CB 1.519 39.896 38.487 -0.184 0.000 1.052 140 N HN -0.105 nan 8.380 nan 0.000 0.519 141 V N 1.516 121.016 119.914 -0.690 0.000 2.638 141 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 141 V C -1.139 174.615 176.094 -0.566 0.000 1.052 141 V CA -0.728 61.231 62.300 -0.568 0.000 0.885 141 V CB 1.275 32.926 31.823 -0.286 0.000 0.999 141 V HN -0.056 nan 8.190 nan 0.000 0.424 142 F N 2.201 122.146 119.950 -0.009 0.000 2.594 142 F HA 0.566 5.093 4.527 -0.001 0.000 0.335 142 F C 1.100 176.515 175.800 -0.641 0.000 1.058 142 F CA -1.336 56.569 58.000 -0.159 0.000 0.981 142 F CB 1.787 40.742 39.000 -0.075 0.000 1.289 142 F HN 0.466 nan 8.300 nan 0.000 0.490 143 M N 0.321 119.411 119.600 -0.849 0.000 2.123 143 M HA -0.029 4.451 4.480 -0.001 0.000 0.263 143 M C -0.777 175.240 176.300 -0.472 0.000 1.069 143 M CA 1.919 56.446 55.300 -1.288 0.000 1.133 143 M CB 0.064 31.859 32.600 -1.341 0.000 1.356 143 M HN 0.818 nan 8.290 nan 0.000 0.415 144 D N -2.836 117.435 120.400 -0.216 0.000 2.738 144 D HA 0.308 4.948 4.640 -0.001 0.000 0.308 144 D C 0.168 176.453 176.300 -0.025 0.000 1.311 144 D CA -0.015 53.934 54.000 -0.084 0.000 0.799 144 D CB 0.185 40.941 40.800 -0.074 0.000 1.332 144 D HN 0.023 nan 8.370 nan 0.000 0.441 145 A N 0.381 123.198 122.820 -0.005 0.000 1.859 145 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 145 A C 1.724 179.297 177.584 -0.018 0.000 1.198 145 A CA 2.543 54.580 52.037 -0.000 0.000 0.629 145 A CB -1.248 17.754 19.000 0.004 0.000 0.830 145 A HN 0.737 nan 8.150 nan 0.000 0.446 146 E N -1.238 118.951 120.200 -0.018 0.000 2.338 146 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 146 E C 1.729 178.309 176.600 -0.033 0.000 1.007 146 E CA 0.909 57.292 56.400 -0.028 0.000 0.849 146 E CB -0.237 29.451 29.700 -0.019 0.000 0.774 146 E HN 0.580 nan 8.360 nan 0.000 0.506 147 Q N 1.057 120.844 119.800 -0.023 0.000 2.187 147 Q HA -0.131 4.208 4.340 -0.001 0.000 0.199 147 Q C 2.016 177.977 176.000 -0.065 0.000 0.957 147 Q CA 1.714 57.507 55.803 -0.015 0.000 0.857 147 Q CB 0.124 28.869 28.738 0.012 0.000 0.929 147 Q HN 0.727 nan 8.270 nan 0.000 0.453 148 E N -0.363 119.788 120.200 -0.082 0.000 2.230 148 E HA 0.043 4.393 4.350 -0.001 0.000 0.192 148 E C 1.848 178.362 176.600 -0.142 0.000 0.987 148 E CA 0.744 57.041 56.400 -0.171 0.000 0.841 148 E CB -0.106 29.477 29.700 -0.195 0.000 0.783 148 E HN 0.142 nan 8.360 nan 0.000 0.481 149 A N 2.209 124.972 122.820 -0.094 0.000 1.877 149 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 149 A C 2.147 179.670 177.584 -0.103 0.000 1.186 149 A CA 1.687 53.673 52.037 -0.084 0.000 0.620 149 A CB -0.396 18.566 19.000 -0.064 0.000 0.822 149 A HN 0.141 nan 8.150 nan 0.000 0.443 150 K N -0.444 119.888 120.400 -0.114 0.000 2.032 150 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 150 K C 2.302 178.801 176.600 -0.167 0.000 1.048 150 K CA 1.232 57.436 56.287 -0.137 0.000 0.927 150 K CB -0.343 32.072 32.500 -0.141 0.000 0.712 150 K HN 0.447 nan 8.250 nan 0.000 0.441 151 A N 1.287 123.985 122.820 -0.204 0.000 1.972 151 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 151 A C 2.017 179.516 177.584 -0.142 0.000 1.169 151 A CA 1.593 53.499 52.037 -0.219 0.000 0.635 151 A CB -0.167 18.716 19.000 -0.194 0.000 0.810 151 A HN 0.053 nan 8.150 nan 0.000 0.446 152 K N -0.265 120.057 120.400 -0.131 0.000 2.262 152 K HA 0.095 4.415 4.320 -0.001 0.000 0.200 152 K C 1.825 178.379 176.600 -0.077 0.000 1.049 152 K CA 1.062 57.291 56.287 -0.096 0.000 0.979 152 K CB -0.110 32.335 32.500 -0.092 0.000 0.773 152 K HN 0.262 nan 8.250 nan 0.000 0.474 153 K N 0.510 120.861 120.400 -0.082 0.000 2.009 153 K HA -0.018 4.302 4.320 -0.001 0.000 0.210 153 K C 1.674 178.234 176.600 -0.068 0.000 1.049 153 K CA 1.772 58.017 56.287 -0.070 0.000 0.929 153 K CB -0.612 31.842 32.500 -0.076 0.000 0.714 153 K HN 0.137 nan 8.250 nan 0.000 0.440 154 A N 0.372 123.142 122.820 -0.084 0.000 2.172 154 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 154 A C 0.637 178.184 177.584 -0.061 0.000 1.154 154 A CA 1.118 53.109 52.037 -0.077 0.000 0.701 154 A CB -0.825 18.114 19.000 -0.102 0.000 0.789 154 A HN 0.691 nan 8.150 nan 0.000 0.465 155 N N -0.665 118.000 118.700 -0.059 0.000 2.705 155 N HA -0.226 4.513 4.740 -0.001 0.000 0.255 155 N C -0.414 175.078 175.510 -0.029 0.000 1.008 155 N CA 1.125 54.150 53.050 -0.041 0.000 0.742 155 N CB -1.847 36.622 38.487 -0.031 0.000 0.906 155 N HN 0.705 nan 8.380 nan 0.000 0.541 156 N N 0.136 118.815 118.700 -0.035 0.000 2.790 156 N HA 0.236 4.976 4.740 -0.001 0.000 0.256 156 N C -2.842 172.712 175.510 0.073 0.000 1.409 156 N CA -1.582 51.469 53.050 0.001 0.000 0.799 156 N CB 0.987 39.452 38.487 -0.037 0.000 1.170 156 N HN 0.135 nan 8.380 nan 0.000 0.507 157 P HA -0.008 nan 4.420 nan 0.000 0.271 157 P C -0.731 176.720 177.300 0.252 0.000 1.218 157 P CA -0.106 63.068 63.100 0.123 0.000 0.780 157 P CB 1.149 32.891 31.700 0.069 0.000 0.901 158 Q N 1.677 121.640 119.800 0.272 0.000 2.300 158 Q HA -0.040 4.300 4.340 -0.001 0.000 0.280 158 Q C -0.584 175.520 176.000 0.173 0.000 1.033 158 Q CA 0.287 56.185 55.803 0.159 0.000 0.903 158 Q CB 0.025 28.878 28.738 0.192 0.000 1.195 158 Q HN 0.540 nan 8.270 nan 0.000 0.386 159 H N 1.452 120.526 119.070 0.005 0.000 2.505 159 H HA 0.367 4.923 4.556 -0.001 0.000 0.338 159 H C -1.152 174.169 175.328 -0.012 0.000 1.057 159 H CA -0.563 55.495 56.048 0.016 0.000 1.202 159 H CB 1.235 31.013 29.762 0.027 0.000 1.466 159 H HN 0.545 nan 8.280 nan 0.000 0.499 160 S N 5.645 121.061 115.700 -0.473 0.000 2.505 160 S HA 0.188 4.658 4.470 -0.001 0.000 0.276 160 S C 0.236 174.421 174.600 -0.691 0.000 1.274 160 S CA -0.745 57.195 58.200 -0.434 0.000 1.053 160 S CB 0.150 63.183 63.200 -0.278 0.000 0.919 160 S HN 0.513 nan 8.310 nan 0.000 0.490 161 L N 3.079 124.108 121.223 -0.325 0.000 2.483 161 L HA 0.164 4.504 4.340 -0.001 0.000 0.275 161 L C 1.383 178.179 176.870 -0.123 0.000 1.220 161 L CA -0.213 54.554 54.840 -0.121 0.000 0.833 161 L CB 0.091 42.210 42.059 0.100 0.000 1.102 161 L HN 0.701 nan 8.230 nan 0.000 0.490 162 T N -1.867 112.656 114.554 -0.052 0.000 2.936 162 T HA 0.284 4.634 4.350 -0.001 0.000 0.282 162 T C 0.798 175.421 174.700 -0.127 0.000 1.003 162 T CA -0.924 61.141 62.100 -0.058 0.000 1.005 162 T CB 1.372 70.240 68.868 -0.000 0.000 1.097 162 T HN 0.505 nan 8.240 nan 0.000 0.532 163 K N 0.172 120.504 120.400 -0.113 0.000 2.147 163 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 163 K C 1.725 178.236 176.600 -0.148 0.000 1.049 163 K CA 1.512 57.702 56.287 -0.162 0.000 0.936 163 K CB -0.109 32.395 32.500 0.007 0.000 0.722 163 K HN 0.587 nan 8.250 nan 0.000 0.446 164 D N 0.981 121.330 120.400 -0.085 0.000 2.117 164 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 164 D C 1.610 177.852 176.300 -0.096 0.000 0.982 164 D CA 1.182 55.138 54.000 -0.073 0.000 0.828 164 D CB 0.123 40.895 40.800 -0.046 0.000 0.967 164 D HN 0.334 nan 8.370 nan 0.000 0.464 165 E N 0.405 120.551 120.200 -0.091 0.000 2.152 165 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 165 E C 2.271 178.809 176.600 -0.103 0.000 0.983 165 E CA 0.219 56.561 56.400 -0.097 0.000 0.818 165 E CB 0.127 29.819 29.700 -0.013 0.000 0.758 165 E HN 0.289 nan 8.360 nan 0.000 0.467 166 I N 1.288 121.717 120.570 -0.236 0.000 2.179 166 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 166 I C 2.238 178.189 176.117 -0.276 0.000 1.088 166 I CA 1.213 62.205 61.300 -0.513 0.000 1.357 166 I CB -0.115 37.207 38.000 -1.130 0.000 1.051 166 I HN 0.014 nan 8.210 nan 0.000 0.409 167 K N 0.091 120.378 120.400 -0.188 0.000 2.063 167 K HA -0.290 4.029 4.320 -0.001 0.000 0.208 167 K C 2.147 178.743 176.600 -0.006 0.000 1.048 167 K CA 1.616 57.864 56.287 -0.065 0.000 0.928 167 K CB -0.189 32.281 32.500 -0.051 0.000 0.713 167 K HN 0.155 nan 8.250 nan 0.000 0.442 168 Q N 0.194 119.965 119.800 -0.049 0.000 2.084 168 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 168 Q C 1.599 177.589 176.000 -0.018 0.000 0.978 168 Q CA 1.675 57.434 55.803 -0.073 0.000 0.844 168 Q CB -0.321 28.314 28.738 -0.171 0.000 0.898 168 Q HN 0.342 nan 8.270 nan 0.000 0.426 169 Y N -0.218 120.101 120.300 0.032 0.000 2.293 169 Y HA -0.083 4.467 4.550 -0.001 0.000 0.291 169 Y C 1.965 178.044 175.900 0.298 0.000 1.137 169 Y CA 1.101 59.278 58.100 0.128 0.000 1.202 169 Y CB -0.099 38.529 38.460 0.280 0.000 0.990 169 Y HN 0.141 nan 8.280 nan 0.000 0.537 170 I N -0.749 120.091 120.570 0.450 0.000 2.252 170 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 170 I C 2.144 178.424 176.117 0.272 0.000 1.102 170 I CA 0.987 62.529 61.300 0.402 0.000 1.385 170 I CB -0.248 37.893 38.000 0.235 0.000 1.064 170 I HN -0.016 nan 8.210 nan 0.000 0.414 171 K N 1.265 121.762 120.400 0.161 0.000 2.020 171 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 171 K C 1.915 178.584 176.600 0.115 0.000 1.050 171 K CA 1.683 58.032 56.287 0.104 0.000 0.929 171 K CB -0.429 32.097 32.500 0.044 0.000 0.714 171 K HN 0.356 nan 8.250 nan 0.000 0.443 172 E N -1.217 119.044 120.200 0.102 0.000 2.110 172 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 172 E C 1.968 178.631 176.600 0.105 0.000 0.988 172 E CA 1.081 57.521 56.400 0.066 0.000 0.804 172 E CB -0.239 29.456 29.700 -0.009 0.000 0.745 172 E HN 0.298 nan 8.360 nan 0.000 0.458 173 Y N 0.502 120.884 120.300 0.137 0.000 2.128 173 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 173 Y C 2.369 178.321 175.900 0.087 0.000 1.154 173 Y CA 1.075 59.246 58.100 0.119 0.000 1.149 173 Y CB -0.550 37.975 38.460 0.110 0.000 0.976 173 Y HN -0.103 nan 8.280 nan 0.000 0.505 174 V N -0.359 119.705 119.914 0.250 0.000 2.343 174 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 174 V C 2.282 178.444 176.094 0.114 0.000 1.051 174 V CA 2.132 64.521 62.300 0.149 0.000 1.036 174 V CB -0.668 31.222 31.823 0.112 0.000 0.654 174 V HN 0.314 nan 8.190 nan 0.000 0.451 175 Q N 0.489 120.356 119.800 0.111 0.000 2.079 175 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 175 Q C 2.160 178.221 176.000 0.103 0.000 0.974 175 Q CA 2.120 57.980 55.803 0.095 0.000 0.840 175 Q CB -0.654 28.139 28.738 0.092 0.000 0.898 175 Q HN 0.576 nan 8.270 nan 0.000 0.430 176 A N 0.222 123.115 122.820 0.122 0.000 1.933 176 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 176 A C 2.261 179.896 177.584 0.084 0.000 1.175 176 A CA 1.906 54.016 52.037 0.122 0.000 0.628 176 A CB -1.109 17.973 19.000 0.137 0.000 0.814 176 A HN 0.498 nan 8.150 nan 0.000 0.444 177 A N -0.249 122.626 122.820 0.091 0.000 1.898 177 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 177 A C 2.107 179.700 177.584 0.015 0.000 1.181 177 A CA 1.756 53.821 52.037 0.047 0.000 0.620 177 A CB -0.434 18.602 19.000 0.061 0.000 0.819 177 A HN 0.524 nan 8.150 nan 0.000 0.442 178 K N -0.090 120.331 120.400 0.035 0.000 2.063 178 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 178 K C 1.859 178.476 176.600 0.027 0.000 1.048 178 K CA 1.781 58.082 56.287 0.024 0.000 0.928 178 K CB -0.348 32.174 32.500 0.037 0.000 0.713 178 K HN 0.637 nan 8.250 nan 0.000 0.442 179 N N 0.033 118.762 118.700 0.048 0.000 2.084 179 N HA -0.129 4.610 4.740 -0.001 0.000 0.190 179 N C 1.820 177.365 175.510 0.058 0.000 1.030 179 N CA 1.262 54.349 53.050 0.062 0.000 0.849 179 N CB -0.035 38.502 38.487 0.083 0.000 1.012 179 N HN 0.041 nan 8.380 nan 0.000 0.423 180 S N 0.937 116.647 115.700 0.017 0.000 2.356 180 S HA -0.053 4.417 4.470 -0.001 0.000 0.223 180 S C 1.947 176.504 174.600 -0.071 0.000 1.032 180 S CA 0.743 58.932 58.200 -0.019 0.000 1.005 180 S CB -0.136 62.986 63.200 -0.131 0.000 0.867 180 S HN 0.242 nan 8.310 nan 0.000 0.449 181 I N 2.069 122.585 120.570 -0.091 0.000 2.252 181 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 181 I C 2.754 178.848 176.117 -0.038 0.000 1.102 181 I CA 1.147 62.379 61.300 -0.113 0.000 1.385 181 I CB -1.816 36.120 38.000 -0.106 0.000 1.064 181 I HN 0.231 nan 8.210 nan 0.000 0.414 182 A N 0.958 123.782 122.820 0.006 0.000 1.908 182 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 182 A C 2.400 180.032 177.584 0.081 0.000 1.181 182 A CA 1.920 53.978 52.037 0.036 0.000 0.627 182 A CB -0.728 18.297 19.000 0.042 0.000 0.818 182 A HN 0.418 nan 8.150 nan 0.000 0.445 183 A N -2.175 120.728 122.820 0.138 0.000 2.235 183 A HA 0.396 4.715 4.320 -0.001 0.000 0.208 183 A C 1.700 179.493 177.584 0.348 0.000 1.172 183 A CA 1.373 53.553 52.037 0.239 0.000 0.786 183 A CB -0.747 18.451 19.000 0.329 0.000 0.804 183 A HN 1.879 nan 8.150 nan 0.000 0.479 184 G N -2.667 106.242 108.800 0.181 0.000 2.175 184 G HA2 0.203 4.163 3.960 -0.001 0.000 0.182 184 G HA3 0.203 4.163 3.960 -0.001 0.000 0.182 184 G C 0.342 175.154 174.900 -0.147 0.000 1.003 184 G CA 0.038 45.224 45.100 0.143 0.000 0.666 184 G HN 1.410 nan 8.290 nan 0.000 0.506 185 A N 0.254 122.710 122.820 -0.606 0.000 2.386 185 A HA 0.568 4.888 4.320 -0.001 0.000 0.248 185 A C 1.111 178.397 177.584 -0.497 0.000 1.082 185 A CA 0.648 52.129 52.037 -0.927 0.000 0.789 185 A CB 0.352 18.732 19.000 -1.033 0.000 1.025 185 A HN 0.165 nan 8.150 nan 0.000 0.490 186 D N 0.494 120.589 120.400 -0.508 0.000 2.323 186 D HA 0.228 4.867 4.640 -0.001 0.000 0.209 186 D C 0.860 176.554 176.300 -1.009 0.000 0.973 186 D CA 1.667 55.342 54.000 -0.540 0.000 0.874 186 D CB 0.398 40.983 40.800 -0.358 0.000 0.930 186 D HN 0.782 nan 8.370 nan 0.000 0.521 187 G N -0.217 107.853 108.800 -1.217 0.000 2.349 187 G HA2 0.401 4.360 3.960 -0.001 0.000 0.294 187 G HA3 0.401 4.360 3.960 -0.001 0.000 0.294 187 G C -1.556 173.033 174.900 -0.519 0.000 1.380 187 G CA -0.277 44.068 45.100 -1.259 0.000 0.811 187 G HN 0.081 nan 8.290 nan 0.000 0.519 188 V N -2.646 117.229 119.914 -0.065 0.000 2.962 188 V HA 0.909 5.029 4.120 -0.001 0.000 0.313 188 V C -0.608 175.678 176.094 0.320 0.000 1.099 188 V CA -0.924 61.453 62.300 0.127 0.000 0.971 188 V CB 1.932 33.779 31.823 0.040 0.000 1.028 188 V HN 1.025 nan 8.190 nan 0.000 0.430 189 E N 2.565 122.930 120.200 0.275 0.000 2.176 189 E HA 0.565 4.914 4.350 -0.001 0.000 0.267 189 E C -1.139 175.539 176.600 0.131 0.000 0.893 189 E CA -0.919 55.605 56.400 0.206 0.000 0.761 189 E CB 1.814 31.692 29.700 0.296 0.000 1.133 189 E HN 0.799 nan 8.360 nan 0.000 0.409 190 I N 4.266 124.870 120.570 0.056 0.000 2.379 190 I HA 0.058 4.228 4.170 -0.001 0.000 0.290 190 I C 0.395 176.592 176.117 0.132 0.000 1.063 190 I CA -0.162 61.184 61.300 0.077 0.000 1.351 190 I CB 0.416 38.379 38.000 -0.062 0.000 1.410 190 I HN 0.528 nan 8.210 nan 0.000 0.505 191 H N 5.585 124.725 119.070 0.118 0.000 3.089 191 H HA 0.099 4.655 4.556 -0.001 0.000 0.262 191 H C 0.428 175.834 175.328 0.129 0.000 1.160 191 H CA -0.187 55.932 56.048 0.118 0.000 1.482 191 H CB 0.729 30.574 29.762 0.139 0.000 1.511 191 H HN 0.593 nan 8.280 nan 0.000 0.483 192 S N 3.748 119.633 115.700 0.309 0.000 2.661 192 S HA 0.480 4.950 4.470 -0.001 0.000 0.245 192 S C -0.454 174.288 174.600 0.237 0.000 1.117 192 S CA -0.077 58.224 58.200 0.168 0.000 1.091 192 S CB -0.194 63.035 63.200 0.049 0.000 0.887 192 S HN 0.745 nan 8.310 nan 0.000 0.491 193 A N 1.127 124.188 122.820 0.401 0.000 2.470 193 A HA 0.750 5.070 4.320 -0.001 0.000 0.271 193 A C 0.137 177.958 177.584 0.395 0.000 1.269 193 A CA -0.621 51.631 52.037 0.359 0.000 0.828 193 A CB 0.311 19.505 19.000 0.324 0.000 1.374 193 A HN 0.326 nan 8.150 nan 0.000 0.454 194 N N -0.878 118.037 118.700 0.359 0.000 2.693 194 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 194 N C 0.842 176.389 175.510 0.060 0.000 1.119 194 N CA 2.703 55.983 53.050 0.383 0.000 0.717 194 N CB -1.510 37.399 38.487 0.703 0.000 1.071 194 N HN 2.243 nan 8.380 nan 0.000 0.555 195 G N -2.813 105.998 108.800 0.018 0.000 2.143 195 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.248 195 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.248 195 G C 0.150 174.891 174.900 -0.265 0.000 0.991 195 G CA 0.708 45.744 45.100 -0.107 0.000 0.689 195 G HN 0.495 nan 8.290 nan 0.000 0.522 196 Y N -1.558 118.769 120.300 0.044 0.000 2.486 196 Y HA 0.615 5.165 4.550 -0.001 0.000 0.356 196 Y C 1.775 177.611 175.900 -0.107 0.000 1.330 196 Y CA -0.401 57.696 58.100 -0.005 0.000 1.557 196 Y CB -0.224 38.255 38.460 0.031 0.000 1.647 196 Y HN 0.019 nan 8.280 nan 0.000 0.585 197 L N 0.260 121.513 121.223 0.050 0.000 2.012 197 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 197 L C 1.810 178.667 176.870 -0.021 0.000 1.073 197 L CA 1.759 56.570 54.840 -0.048 0.000 0.748 197 L CB -0.882 41.104 42.059 -0.121 0.000 0.891 197 L HN 0.659 nan 8.230 nan 0.000 0.431 198 L N -0.784 120.366 121.223 -0.121 0.000 2.131 198 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 198 L C 2.311 179.169 176.870 -0.020 0.000 1.092 198 L CA 1.750 56.471 54.840 -0.199 0.000 0.759 198 L CB -0.709 41.176 42.059 -0.290 0.000 0.903 198 L HN 0.501 nan 8.230 nan 0.000 0.435 199 N N -0.363 118.342 118.700 0.008 0.000 2.244 199 N HA -0.202 4.537 4.740 -0.001 0.000 0.183 199 N C 1.875 177.354 175.510 -0.052 0.000 1.016 199 N CA 0.581 53.650 53.050 0.032 0.000 0.866 199 N CB 0.161 38.693 38.487 0.076 0.000 0.980 199 N HN 0.372 nan 8.380 nan 0.000 0.430 200 Q N -0.687 119.010 119.800 -0.172 0.000 2.170 200 Q HA -0.108 4.232 4.340 -0.001 0.000 0.203 200 Q C 1.221 177.036 176.000 -0.309 0.000 0.976 200 Q CA 1.228 56.785 55.803 -0.411 0.000 0.858 200 Q CB 0.020 28.328 28.738 -0.718 0.000 0.907 200 Q HN 0.410 nan 8.270 nan 0.000 0.433 201 F N -0.107 119.739 119.950 -0.174 0.000 2.187 201 F HA -0.084 4.442 4.527 -0.001 0.000 0.295 201 F C 1.812 177.569 175.800 -0.073 0.000 1.091 201 F CA 0.798 58.755 58.000 -0.071 0.000 1.308 201 F CB -0.090 38.953 39.000 0.072 0.000 1.030 201 F HN -0.001 nan 8.300 nan 0.000 0.487 202 L N -0.786 120.486 121.223 0.082 0.000 2.131 202 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 202 L C 0.835 177.664 176.870 -0.068 0.000 1.092 202 L CA 0.982 55.804 54.840 -0.031 0.000 0.759 202 L CB -0.446 41.556 42.059 -0.095 0.000 0.903 202 L HN 0.043 nan 8.230 nan 0.000 0.435 203 D N 0.338 120.708 120.400 -0.051 0.000 2.312 203 D HA 0.063 4.703 4.640 -0.001 0.000 0.252 203 D C -1.523 174.747 176.300 -0.051 0.000 1.150 203 D CA -1.756 52.227 54.000 -0.028 0.000 0.870 203 D CB 1.868 42.671 40.800 0.005 0.000 1.153 203 D HN -0.068 nan 8.370 nan 0.000 0.457 204 P HA -0.210 nan 4.420 nan 0.000 0.217 204 P C 1.142 178.447 177.300 0.009 0.000 1.148 204 P CA 1.282 64.370 63.100 -0.020 0.000 0.828 204 P CB 0.239 31.937 31.700 -0.004 0.000 0.783 205 H N 1.149 120.199 119.070 -0.034 0.000 2.395 205 H HA -0.024 4.532 4.556 -0.001 0.000 0.299 205 H C 1.814 177.127 175.328 -0.025 0.000 1.070 205 H CA 2.210 58.253 56.048 -0.009 0.000 1.356 205 H CB -0.398 29.389 29.762 0.041 0.000 1.401 205 H HN 0.088 nan 8.280 nan 0.000 0.524 206 S N -1.390 114.158 115.700 -0.253 0.000 2.524 206 S HA 0.013 4.482 4.470 -0.001 0.000 0.216 206 S C 0.763 175.107 174.600 -0.428 0.000 0.987 206 S CA -0.072 57.855 58.200 -0.456 0.000 0.909 206 S CB 0.090 62.864 63.200 -0.711 0.000 0.781 206 S HN 0.342 nan 8.310 nan 0.000 0.521 207 N N 2.441 120.954 118.700 -0.311 0.000 2.564 207 N HA 0.233 4.972 4.740 -0.001 0.000 0.248 207 N C -0.379 175.012 175.510 -0.199 0.000 0.986 207 N CA -0.090 52.776 53.050 -0.305 0.000 0.921 207 N CB 1.580 39.906 38.487 -0.268 0.000 1.136 207 N HN 0.278 nan 8.380 nan 0.000 0.509 208 T N -0.035 114.397 114.554 -0.202 0.000 3.269 208 T HA 0.379 4.729 4.350 -0.001 0.000 0.269 208 T C 0.567 175.195 174.700 -0.119 0.000 0.993 208 T CA -0.496 61.520 62.100 -0.140 0.000 0.909 208 T CB -0.076 68.709 68.868 -0.138 0.000 1.115 208 T HN 0.228 nan 8.240 nan 0.000 0.543 209 R N 0.861 121.290 120.500 -0.117 0.000 2.615 209 R HA 0.449 4.788 4.340 -0.001 0.000 0.270 209 R C 1.342 177.620 176.300 -0.037 0.000 1.081 209 R CA 0.098 56.154 56.100 -0.073 0.000 1.154 209 R CB 0.508 30.784 30.300 -0.041 0.000 1.063 209 R HN 0.419 nan 8.270 nan 0.000 0.519 210 T N -3.691 110.850 114.554 -0.022 0.000 3.044 210 T HA 0.014 4.364 4.350 -0.001 0.000 0.260 210 T C 0.408 175.107 174.700 -0.002 0.000 1.019 210 T CA -0.408 61.682 62.100 -0.017 0.000 0.921 210 T CB -0.090 68.765 68.868 -0.022 0.000 1.053 210 T HN 0.637 nan 8.240 nan 0.000 0.533 211 D N 1.524 121.940 120.400 0.027 0.000 2.453 211 D HA 0.074 4.713 4.640 -0.001 0.000 0.282 211 D C 1.204 177.521 176.300 0.028 0.000 1.222 211 D CA -0.794 53.232 54.000 0.042 0.000 1.079 211 D CB 0.250 41.106 40.800 0.093 0.000 1.128 211 D HN 0.139 nan 8.370 nan 0.000 0.568 212 E N -1.361 118.842 120.200 0.005 0.000 2.396 212 E HA -0.207 4.142 4.350 -0.001 0.000 0.200 212 E C 0.486 176.920 176.600 -0.278 0.000 1.023 212 E CA 0.733 57.045 56.400 -0.146 0.000 0.857 212 E CB -0.123 29.471 29.700 -0.177 0.000 0.775 212 E HN 0.487 nan 8.360 nan 0.000 0.525 213 Y N -1.195 119.125 120.300 0.033 0.000 2.467 213 Y HA 0.348 4.898 4.550 -0.001 0.000 0.250 213 Y C 0.833 176.800 175.900 0.112 0.000 1.155 213 Y CA 0.104 58.269 58.100 0.107 0.000 1.249 213 Y CB 1.543 40.122 38.460 0.198 0.000 1.146 213 Y HN 0.009 nan 8.280 nan 0.000 0.524 214 G N -2.299 106.573 108.800 0.119 0.000 2.766 214 G HA2 0.472 4.432 3.960 -0.001 0.000 0.288 214 G HA3 0.472 4.432 3.960 -0.001 0.000 0.288 214 G C 0.452 175.342 174.900 -0.017 0.000 1.408 214 G CA -0.394 44.730 45.100 0.040 0.000 0.852 214 G HN 0.244 nan 8.290 nan 0.000 0.487 215 G N -1.400 107.375 108.800 -0.041 0.000 2.217 215 G HA2 0.129 4.089 3.960 -0.001 0.000 0.246 215 G HA3 0.129 4.089 3.960 -0.001 0.000 0.246 215 G C 0.547 175.406 174.900 -0.067 0.000 0.990 215 G CA 1.171 46.240 45.100 -0.051 0.000 0.627 215 G HN 2.346 nan 8.290 nan 0.000 0.522 216 S N -1.592 114.055 115.700 -0.087 0.000 2.643 216 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 216 S C 0.947 175.449 174.600 -0.164 0.000 1.166 216 S CA -0.204 57.925 58.200 -0.118 0.000 0.815 216 S CB 0.975 64.099 63.200 -0.127 0.000 1.139 216 S HN 0.351 nan 8.310 nan 0.000 0.472 217 I N 1.211 121.649 120.570 -0.220 0.000 2.163 217 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 217 I C 2.431 178.261 176.117 -0.479 0.000 1.085 217 I CA 1.771 62.883 61.300 -0.313 0.000 1.347 217 I CB -0.440 37.359 38.000 -0.336 0.000 1.044 217 I HN 0.718 nan 8.210 nan 0.000 0.408 218 E N 0.760 120.616 120.200 -0.572 0.000 2.077 218 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 218 E C 1.901 178.360 176.600 -0.234 0.000 0.989 218 E CA 1.171 57.230 56.400 -0.569 0.000 0.800 218 E CB -0.249 29.230 29.700 -0.369 0.000 0.746 218 E HN 0.399 nan 8.360 nan 0.000 0.452 219 N N 0.161 118.753 118.700 -0.179 0.000 2.216 219 N HA -0.043 4.696 4.740 -0.001 0.000 0.183 219 N C 1.500 176.997 175.510 -0.022 0.000 1.017 219 N CA 0.739 53.719 53.050 -0.117 0.000 0.861 219 N CB -0.067 38.363 38.487 -0.095 0.000 0.986 219 N HN 0.071 nan 8.380 nan 0.000 0.428 220 R N 0.273 120.758 120.500 -0.026 0.000 2.148 220 R HA 0.123 4.463 4.340 -0.001 0.000 0.227 220 R C 1.583 177.928 176.300 0.075 0.000 1.103 220 R CA 0.974 57.104 56.100 0.049 0.000 0.983 220 R CB -0.060 30.223 30.300 -0.030 0.000 0.874 220 R HN 0.148 nan 8.270 nan 0.000 0.451 221 A N 0.571 123.408 122.820 0.028 0.000 2.218 221 A HA -0.024 4.295 4.320 -0.001 0.000 0.209 221 A C 1.921 179.570 177.584 0.109 0.000 1.168 221 A CA 0.170 52.258 52.037 0.084 0.000 0.804 221 A CB -0.227 18.910 19.000 0.229 0.000 0.834 221 A HN 0.169 nan 8.150 nan 0.000 0.482 222 R N -1.072 119.484 120.500 0.094 0.000 2.073 222 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 222 R C 1.875 178.289 176.300 0.191 0.000 1.134 222 R CA 1.901 58.036 56.100 0.059 0.000 0.952 222 R CB -0.422 29.773 30.300 -0.175 0.000 0.850 222 R HN 0.430 nan 8.270 nan 0.000 0.433 223 F N 1.555 121.550 119.950 0.074 0.000 2.113 223 F HA -0.119 4.408 4.527 -0.001 0.000 0.297 223 F C 1.984 177.720 175.800 -0.107 0.000 1.103 223 F CA 1.826 59.806 58.000 -0.034 0.000 1.248 223 F CB -0.949 37.829 39.000 -0.371 0.000 0.999 223 F HN 0.005 nan 8.300 nan 0.000 0.475 224 T N 1.622 116.135 114.554 -0.068 0.000 2.684 224 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 224 T C 2.275 176.916 174.700 -0.098 0.000 1.036 224 T CA 1.851 63.849 62.100 -0.169 0.000 1.148 224 T CB -0.568 68.231 68.868 -0.116 0.000 0.863 224 T HN 0.229 nan 8.240 nan 0.000 0.436 225 L N 0.376 121.585 121.223 -0.023 0.000 2.217 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.211 225 L C 2.665 179.528 176.870 -0.010 0.000 1.107 225 L CA 1.055 55.877 54.840 -0.029 0.000 0.783 225 L CB -0.442 41.613 42.059 -0.007 0.000 0.919 225 L HN 0.305 nan 8.230 nan 0.000 0.442 226 E N -0.361 119.864 120.200 0.042 0.000 2.110 226 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 226 E C 2.273 178.882 176.600 0.015 0.000 0.988 226 E CA 1.208 57.643 56.400 0.057 0.000 0.804 226 E CB -0.005 29.775 29.700 0.134 0.000 0.745 226 E HN 0.259 nan 8.360 nan 0.000 0.458 227 V N 0.776 120.659 119.914 -0.053 0.000 2.295 227 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 227 V C 2.340 178.334 176.094 -0.166 0.000 1.049 227 V CA 1.370 63.541 62.300 -0.214 0.000 1.024 227 V CB -0.441 31.046 31.823 -0.560 0.000 0.648 227 V HN 0.142 nan 8.190 nan 0.000 0.447 228 V N 0.319 120.149 119.914 -0.140 0.000 2.252 228 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 228 V C 2.323 178.386 176.094 -0.051 0.000 1.056 228 V CA 2.446 64.686 62.300 -0.101 0.000 1.022 228 V CB -0.702 31.062 31.823 -0.098 0.000 0.641 228 V HN 0.582 nan 8.190 nan 0.000 0.445 229 D N -0.037 120.343 120.400 -0.032 0.000 2.144 229 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 229 D C 2.179 178.482 176.300 0.005 0.000 0.984 229 D CA 1.565 55.561 54.000 -0.007 0.000 0.834 229 D CB -0.299 40.500 40.800 -0.001 0.000 0.955 229 D HN 0.460 nan 8.370 nan 0.000 0.465 230 A N 0.684 123.507 122.820 0.006 0.000 1.898 230 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 230 A C 2.378 179.976 177.584 0.023 0.000 1.181 230 A CA 0.811 52.863 52.037 0.024 0.000 0.620 230 A CB -0.671 18.354 19.000 0.042 0.000 0.819 230 A HN 0.189 nan 8.150 nan 0.000 0.442 231 L N -0.607 120.620 121.223 0.006 0.000 2.109 231 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 231 L C 2.488 179.365 176.870 0.012 0.000 1.086 231 L CA 0.740 55.588 54.840 0.013 0.000 0.760 231 L CB -0.577 41.481 42.059 -0.002 0.000 0.910 231 L HN 0.227 nan 8.230 nan 0.000 0.437 232 V N 0.987 120.911 119.914 0.017 0.000 2.343 232 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 232 V C 2.558 178.677 176.094 0.042 0.000 1.051 232 V CA 2.180 64.507 62.300 0.044 0.000 1.036 232 V CB -0.570 31.291 31.823 0.064 0.000 0.654 232 V HN 0.611 nan 8.190 nan 0.000 0.451 233 E N 1.742 121.962 120.200 0.033 0.000 2.072 233 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 233 E C 2.016 178.630 176.600 0.023 0.000 0.985 233 E CA 1.735 58.153 56.400 0.030 0.000 0.801 233 E CB -0.869 28.847 29.700 0.026 0.000 0.750 233 E HN 0.439 nan 8.360 nan 0.000 0.452 234 A N 1.505 124.338 122.820 0.022 0.000 1.855 234 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 234 A C 2.324 179.909 177.584 0.001 0.000 1.191 234 A CA 1.899 53.947 52.037 0.017 0.000 0.613 234 A CB -0.624 18.393 19.000 0.029 0.000 0.829 234 A HN 0.564 nan 8.150 nan 0.000 0.442 235 I N -5.345 115.218 120.570 -0.011 0.000 4.240 235 I HA 0.561 4.731 4.170 -0.001 0.000 0.331 235 I C 0.606 176.682 176.117 -0.068 0.000 1.381 235 I CA 0.134 61.410 61.300 -0.040 0.000 1.136 235 I CB 0.213 38.180 38.000 -0.055 0.000 1.137 235 I HN 0.532 nan 8.210 nan 0.000 0.411 236 G N 2.996 111.763 108.800 -0.055 0.000 2.907 236 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 236 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 236 G C 0.405 175.226 174.900 -0.131 0.000 1.115 236 G CA -0.004 45.024 45.100 -0.120 0.000 0.760 236 G HN 0.599 nan 8.290 nan 0.000 0.620 237 H N 0.884 119.959 119.070 0.009 0.000 2.491 237 H HA -0.058 4.497 4.556 -0.001 0.000 0.290 237 H C 1.858 177.217 175.328 0.052 0.000 1.050 237 H CA 1.584 57.646 56.048 0.023 0.000 1.309 237 H CB 0.102 29.880 29.762 0.028 0.000 1.392 237 H HN 0.686 nan 8.280 nan 0.000 0.554 238 E N 2.380 122.364 120.200 -0.360 0.000 2.502 238 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 238 E C 0.778 177.414 176.600 0.060 0.000 1.062 238 E CA 0.254 56.613 56.400 -0.069 0.000 0.867 238 E CB -0.095 29.506 29.700 -0.164 0.000 0.888 238 E HN 0.470 nan 8.360 nan 0.000 0.510 239 K N 0.642 121.022 120.400 -0.033 0.000 2.455 239 K HA 0.276 4.596 4.320 -0.001 0.000 0.206 239 K C -0.626 175.996 176.600 0.037 0.000 1.027 239 K CA -0.108 56.107 56.287 -0.121 0.000 1.113 239 K CB 1.541 33.905 32.500 -0.228 0.000 0.850 239 K HN -0.100 nan 8.250 nan 0.000 0.503 240 V N 0.579 120.587 119.914 0.157 0.000 2.531 240 V HA 0.519 4.639 4.120 -0.001 0.000 0.301 240 V C 0.178 176.209 176.094 -0.105 0.000 1.034 240 V CA -1.050 61.297 62.300 0.079 0.000 0.865 240 V CB 1.737 33.559 31.823 -0.002 0.000 0.995 240 V HN 0.271 nan 8.190 nan 0.000 0.424 241 G N 2.805 111.398 108.800 -0.345 0.000 2.511 241 G HA2 0.750 4.710 3.960 -0.001 0.000 0.318 241 G HA3 0.750 4.710 3.960 -0.001 0.000 0.318 241 G C -1.803 172.751 174.900 -0.577 0.000 1.210 241 G CA -0.688 43.711 45.100 -1.167 0.000 0.969 241 G HN 0.599 nan 8.290 nan 0.000 0.484 242 L N 0.119 121.024 121.223 -0.531 0.000 2.409 242 L HA 0.677 5.017 4.340 -0.001 0.000 0.272 242 L C -0.085 176.722 176.870 -0.106 0.000 0.980 242 L CA -0.811 53.883 54.840 -0.243 0.000 0.826 242 L CB 1.947 43.848 42.059 -0.264 0.000 1.268 242 L HN 0.572 nan 8.230 nan 0.000 0.407 243 R N 4.378 124.871 120.500 -0.011 0.000 2.460 243 R HA 0.782 5.121 4.340 -0.001 0.000 0.303 243 R C -1.762 174.555 176.300 0.029 0.000 0.968 243 R CA -0.627 55.472 56.100 -0.001 0.000 0.889 243 R CB 1.033 31.282 30.300 -0.086 0.000 1.123 243 R HN 0.571 nan 8.270 nan 0.000 0.455 244 L N 2.303 123.531 121.223 0.008 0.000 2.409 244 L HA 0.420 4.760 4.340 -0.001 0.000 0.262 244 L C -0.705 176.144 176.870 -0.036 0.000 0.992 244 L CA -0.414 54.455 54.840 0.050 0.000 0.817 244 L CB 2.206 44.306 42.059 0.069 0.000 1.350 244 L HN 0.801 nan 8.230 nan 0.000 0.411 245 S N 0.527 116.186 115.700 -0.067 0.000 2.259 245 S HA 0.452 4.921 4.470 -0.001 0.000 0.181 245 S C -2.304 172.094 174.600 -0.336 0.000 1.589 245 S CA -1.028 57.108 58.200 -0.106 0.000 1.234 245 S CB 1.139 64.357 63.200 0.031 0.000 1.119 245 S HN 0.411 nan 8.310 nan 0.000 0.458 246 P HA -0.126 nan 4.420 nan 0.000 0.216 246 P C 0.197 177.067 177.300 -0.716 0.000 1.153 246 P CA 1.355 63.740 63.100 -1.192 0.000 0.858 246 P CB -0.117 31.063 31.700 -0.868 0.000 0.789 247 Y N -1.593 118.615 120.300 -0.152 0.000 2.485 247 Y HA 0.372 4.921 4.550 -0.001 0.000 0.260 247 Y C 1.632 177.484 175.900 -0.080 0.000 1.173 247 Y CA -0.550 57.481 58.100 -0.114 0.000 1.252 247 Y CB -0.480 37.953 38.460 -0.045 0.000 1.123 247 Y HN -0.175 nan 8.280 nan 0.000 0.524 248 G N 0.406 109.247 108.800 0.068 0.000 2.483 248 G HA2 0.353 4.313 3.960 -0.001 0.000 0.248 248 G HA3 0.353 4.313 3.960 -0.001 0.000 0.248 248 G C 0.819 175.792 174.900 0.122 0.000 1.248 248 G CA 0.103 45.271 45.100 0.114 0.000 0.838 248 G HN 0.246 nan 8.290 nan 0.000 0.566 249 V N 0.031 120.042 119.914 0.160 0.000 3.556 249 V HA 0.379 4.499 4.120 -0.001 0.000 0.287 249 V C 0.774 177.024 176.094 0.259 0.000 1.422 249 V CA -0.488 61.909 62.300 0.161 0.000 1.038 249 V CB -0.911 30.981 31.823 0.114 0.000 0.850 249 V HN 0.472 nan 8.190 nan 0.000 0.437 250 F N 3.780 123.800 119.950 0.117 0.000 2.629 250 F HA 0.258 4.784 4.527 -0.001 0.000 0.377 250 F C 1.196 177.076 175.800 0.134 0.000 1.101 250 F CA 0.595 58.681 58.000 0.144 0.000 1.301 250 F CB -0.271 38.834 39.000 0.174 0.000 1.062 250 F HN 0.433 nan 8.300 nan 0.000 0.583 251 N N 2.549 121.062 118.700 -0.312 0.000 2.747 251 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 251 N C 0.083 175.680 175.510 0.146 0.000 1.107 251 N CA 1.227 54.127 53.050 -0.250 0.000 0.707 251 N CB -1.594 36.660 38.487 -0.387 0.000 1.054 251 N HN 0.655 nan 8.380 nan 0.000 0.555 252 S N -2.566 113.222 115.700 0.147 0.000 3.867 252 S HA -0.207 4.263 4.470 -0.001 0.000 0.334 252 S C 0.409 175.228 174.600 0.365 0.000 1.069 252 S CA 0.797 59.143 58.200 0.243 0.000 0.977 252 S CB -0.745 62.589 63.200 0.222 0.000 0.889 252 S HN 0.375 nan 8.310 nan 0.000 0.484 253 M N 0.443 120.187 119.600 0.240 0.000 2.368 253 M HA 0.416 4.896 4.480 -0.001 0.000 0.311 253 M C 1.777 178.154 176.300 0.127 0.000 1.168 253 M CA -0.217 55.202 55.300 0.199 0.000 1.044 253 M CB 0.621 33.313 32.600 0.154 0.000 1.506 253 M HN 0.139 nan 8.290 nan 0.000 0.475 254 S N 0.605 116.365 115.700 0.100 0.000 2.368 254 S HA 0.111 4.581 4.470 -0.001 0.000 0.224 254 S C 1.136 175.736 174.600 -0.001 0.000 1.029 254 S CA 0.804 59.025 58.200 0.035 0.000 0.988 254 S CB -0.372 62.857 63.200 0.047 0.000 0.838 254 S HN 1.027 nan 8.310 nan 0.000 0.462 255 G N 0.649 109.446 108.800 -0.004 0.000 2.601 255 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.252 255 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.252 255 G C 0.735 175.564 174.900 -0.118 0.000 1.294 255 G CA -0.163 44.893 45.100 -0.073 0.000 0.912 255 G HN 0.696 nan 8.290 nan 0.000 0.574 256 G N -0.353 108.271 108.800 -0.293 0.000 2.498 256 G HA2 0.303 4.262 3.960 -0.001 0.000 0.219 256 G HA3 0.303 4.262 3.960 -0.001 0.000 0.219 256 G C 1.969 176.848 174.900 -0.036 0.000 1.119 256 G CA 2.363 47.327 45.100 -0.227 0.000 0.766 256 G HN 1.887 nan 8.290 nan 0.000 0.552 257 A N 0.298 123.084 122.820 -0.056 0.000 2.015 257 A HA 0.091 4.411 4.320 -0.001 0.000 0.219 257 A C 1.414 179.009 177.584 0.017 0.000 1.163 257 A CA 1.145 53.189 52.037 0.010 0.000 0.646 257 A CB -0.127 18.869 19.000 -0.006 0.000 0.806 257 A HN 0.351 nan 8.150 nan 0.000 0.448 258 E N 0.823 121.027 120.200 0.007 0.000 2.217 258 E HA 0.224 4.574 4.350 -0.001 0.000 0.279 258 E C 1.164 177.779 176.600 0.024 0.000 1.068 258 E CA 0.553 56.962 56.400 0.015 0.000 0.882 258 E CB 0.604 30.314 29.700 0.017 0.000 1.039 258 E HN 0.377 nan 8.360 nan 0.000 0.418 259 T N 0.637 115.207 114.554 0.026 0.000 2.915 259 T HA -0.048 4.301 4.350 -0.001 0.000 0.269 259 T C 1.504 176.212 174.700 0.013 0.000 1.071 259 T CA 0.724 62.842 62.100 0.030 0.000 1.132 259 T CB -0.083 68.800 68.868 0.026 0.000 0.878 259 T HN 0.410 nan 8.240 nan 0.000 0.479 260 G N 0.206 109.007 108.800 0.001 0.000 3.181 260 G HA2 0.264 4.224 3.960 -0.001 0.000 0.219 260 G HA3 0.264 4.224 3.960 -0.001 0.000 0.219 260 G C 1.063 175.952 174.900 -0.018 0.000 1.182 260 G CA -0.204 44.887 45.100 -0.015 0.000 0.791 260 G HN 0.474 nan 8.290 nan 0.000 0.537 261 I N 0.034 120.601 120.570 -0.005 0.000 2.500 261 I HA 0.002 4.172 4.170 -0.001 0.000 0.252 261 I C 2.549 178.678 176.117 0.020 0.000 1.142 261 I CA 0.766 62.083 61.300 0.029 0.000 1.451 261 I CB 0.291 38.294 38.000 0.004 0.000 1.093 261 I HN 0.037 nan 8.210 nan 0.000 0.430 262 V N 0.783 120.628 119.914 -0.115 0.000 2.427 262 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 262 V C 2.646 178.611 176.094 -0.216 0.000 1.051 262 V CA 1.687 63.788 62.300 -0.332 0.000 1.048 262 V CB -1.244 30.317 31.823 -0.437 0.000 0.666 262 V HN 0.511 nan 8.190 nan 0.000 0.456 263 A N -0.509 122.250 122.820 -0.102 0.000 1.969 263 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 263 A C 2.158 179.741 177.584 -0.002 0.000 1.169 263 A CA 1.964 53.977 52.037 -0.041 0.000 0.635 263 A CB -0.454 18.526 19.000 -0.033 0.000 0.810 263 A HN 0.531 nan 8.150 nan 0.000 0.445 264 Q N -1.038 118.734 119.800 -0.046 0.000 2.079 264 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 264 Q C 1.580 177.480 176.000 -0.168 0.000 0.974 264 Q CA 2.092 57.811 55.803 -0.141 0.000 0.840 264 Q CB -0.535 28.049 28.738 -0.257 0.000 0.898 264 Q HN 0.724 nan 8.270 nan 0.000 0.430 265 Y N -0.665 119.674 120.300 0.065 0.000 2.337 265 Y HA 0.158 4.707 4.550 -0.001 0.000 0.293 265 Y C 2.166 178.218 175.900 0.253 0.000 1.123 265 Y CA 0.762 58.956 58.100 0.157 0.000 1.201 265 Y CB -0.468 38.121 38.460 0.215 0.000 1.011 265 Y HN 0.236 nan 8.280 nan 0.000 0.545 266 A N -0.574 122.459 122.820 0.355 0.000 1.972 266 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 266 A C 1.999 179.704 177.584 0.201 0.000 1.169 266 A CA 1.621 53.856 52.037 0.330 0.000 0.635 266 A CB -1.218 17.884 19.000 0.171 0.000 0.810 266 A HN 0.602 nan 8.150 nan 0.000 0.446 267 Y N 0.533 120.867 120.300 0.057 0.000 2.145 267 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 267 Y C 2.300 178.208 175.900 0.013 0.000 1.145 267 Y CA 1.929 60.039 58.100 0.017 0.000 1.148 267 Y CB -0.401 38.041 38.460 -0.031 0.000 0.981 267 Y HN 0.061 nan 8.280 nan 0.000 0.507 268 V N 0.625 120.492 119.914 -0.079 0.000 2.261 268 V HA -0.338 3.781 4.120 -0.001 0.000 0.246 268 V C 2.729 178.735 176.094 -0.147 0.000 1.047 268 V CA 1.982 64.193 62.300 -0.148 0.000 1.015 268 V CB -1.642 30.162 31.823 -0.033 0.000 0.642 268 V HN 0.573 nan 8.190 nan 0.000 0.446 269 A N 0.416 123.217 122.820 -0.031 0.000 1.940 269 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 269 A C 2.382 179.973 177.584 0.012 0.000 1.176 269 A CA 2.117 54.143 52.037 -0.018 0.000 0.631 269 A CB -1.209 17.837 19.000 0.077 0.000 0.814 269 A HN 0.565 nan 8.150 nan 0.000 0.446 270 G N -0.980 107.801 108.800 -0.031 0.000 2.422 270 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 270 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 270 G C 1.398 176.232 174.900 -0.110 0.000 1.140 270 G CA 0.829 45.906 45.100 -0.039 0.000 0.775 270 G HN 0.468 nan 8.290 nan 0.000 0.545 271 E N 0.041 120.087 120.200 -0.257 0.000 2.152 271 E HA -0.019 4.331 4.350 -0.001 0.000 0.192 271 E C 2.545 179.083 176.600 -0.102 0.000 0.983 271 E CA 0.320 56.575 56.400 -0.242 0.000 0.818 271 E CB -0.171 29.289 29.700 -0.400 0.000 0.758 271 E HN 0.276 nan 8.360 nan 0.000 0.467 272 L N 1.101 122.284 121.223 -0.067 0.000 2.056 272 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 272 L C 2.340 179.342 176.870 0.220 0.000 1.078 272 L CA 1.549 56.410 54.840 0.036 0.000 0.749 272 L CB -0.709 41.285 42.059 -0.107 0.000 0.901 272 L HN 0.036 nan 8.230 nan 0.000 0.433 273 E N -0.265 120.082 120.200 0.245 0.000 2.153 273 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 273 E C 2.223 178.848 176.600 0.042 0.000 0.988 273 E CA 1.155 57.650 56.400 0.160 0.000 0.811 273 E CB -0.066 29.705 29.700 0.118 0.000 0.746 273 E HN 0.309 nan 8.360 nan 0.000 0.466 274 K N 0.016 120.426 120.400 0.016 0.000 2.009 274 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 274 K C 2.181 178.770 176.600 -0.018 0.000 1.049 274 K CA 1.639 57.918 56.287 -0.013 0.000 0.929 274 K CB -0.049 32.431 32.500 -0.034 0.000 0.714 274 K HN 0.004 nan 8.250 nan 0.000 0.440 275 R N -0.149 120.345 120.500 -0.010 0.000 2.120 275 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 275 R C 2.329 178.605 176.300 -0.041 0.000 1.123 275 R CA 1.120 57.206 56.100 -0.023 0.000 0.975 275 R CB -0.294 29.999 30.300 -0.012 0.000 0.866 275 R HN 0.264 nan 8.270 nan 0.000 0.446 276 A N 1.417 124.230 122.820 -0.012 0.000 1.902 276 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 276 A C 1.866 179.392 177.584 -0.097 0.000 1.181 276 A CA 1.480 53.477 52.037 -0.066 0.000 0.623 276 A CB -0.252 18.692 19.000 -0.094 0.000 0.818 276 A HN 0.200 nan 8.150 nan 0.000 0.443 277 K N -0.338 120.019 120.400 -0.071 0.000 2.026 277 K HA -0.003 4.316 4.320 -0.001 0.000 0.208 277 K C 1.834 178.396 176.600 -0.063 0.000 1.048 277 K CA 1.097 57.345 56.287 -0.065 0.000 0.929 277 K CB -0.322 32.150 32.500 -0.046 0.000 0.713 277 K HN 0.389 nan 8.250 nan 0.000 0.439 278 A N 0.369 123.154 122.820 -0.058 0.000 2.247 278 A HA 0.115 4.434 4.320 -0.001 0.000 0.205 278 A C 1.339 178.874 177.584 -0.081 0.000 1.261 278 A CA 1.084 53.087 52.037 -0.056 0.000 0.853 278 A CB -1.020 17.953 19.000 -0.044 0.000 0.793 278 A HN 0.535 nan 8.150 nan 0.000 0.487 279 G N -0.968 107.764 108.800 -0.113 0.000 2.299 279 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.237 279 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.237 279 G C 0.455 175.144 174.900 -0.353 0.000 1.027 279 G CA 0.460 45.462 45.100 -0.162 0.000 0.619 279 G HN 0.474 nan 8.290 nan 0.000 0.513 280 K N 1.324 121.513 120.400 -0.352 0.000 2.758 280 K HA 0.424 4.743 4.320 -0.001 0.000 0.250 280 K C 0.614 177.022 176.600 -0.319 0.000 1.268 280 K CA -0.303 55.639 56.287 -0.575 0.000 1.228 280 K CB 0.424 32.794 32.500 -0.216 0.000 1.715 280 K HN 0.445 nan 8.250 nan 0.000 0.334 281 R N 2.345 122.667 120.500 -0.297 0.000 2.316 281 R HA 0.167 4.507 4.340 -0.001 0.000 0.314 281 R C -0.277 176.161 176.300 0.230 0.000 1.069 281 R CA -0.330 55.781 56.100 0.018 0.000 0.959 281 R CB 0.317 30.583 30.300 -0.057 0.000 0.987 281 R HN 0.344 nan 8.270 nan 0.000 0.446 282 L N 3.686 125.103 121.223 0.322 0.000 2.492 282 L HA -0.053 4.286 4.340 -0.001 0.000 0.280 282 L C 1.737 178.777 176.870 0.282 0.000 1.240 282 L CA 0.277 55.261 54.840 0.240 0.000 0.831 282 L CB 0.382 42.458 42.059 0.027 0.000 1.100 282 L HN 0.870 nan 8.230 nan 0.000 0.505 283 A N 2.825 125.734 122.820 0.148 0.000 1.933 283 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 283 A C 0.451 178.197 177.584 0.269 0.000 1.175 283 A CA 1.589 53.750 52.037 0.207 0.000 0.628 283 A CB -0.345 18.834 19.000 0.298 0.000 0.814 283 A HN 0.706 nan 8.150 nan 0.000 0.444 284 F N -5.888 114.105 119.950 0.071 0.000 2.842 284 F HA 0.615 5.142 4.527 -0.001 0.000 0.319 284 F C -1.339 174.369 175.800 -0.152 0.000 1.159 284 F CA -1.484 56.535 58.000 0.032 0.000 0.902 284 F CB 0.887 39.781 39.000 -0.176 0.000 1.311 284 F HN -0.174 nan 8.300 nan 0.000 0.453 285 V N 1.208 121.116 119.914 -0.009 0.000 2.604 285 V HA 0.504 4.624 4.120 -0.001 0.000 0.305 285 V C -1.389 174.772 176.094 0.112 0.000 1.043 285 V CA -0.427 61.717 62.300 -0.261 0.000 0.888 285 V CB 1.666 33.051 31.823 -0.730 0.000 0.995 285 V HN 0.948 nan 8.190 nan 0.000 0.429 286 H N 5.179 124.273 119.070 0.040 0.000 2.589 286 H HA 0.670 5.226 4.556 -0.001 0.000 0.335 286 H C -1.328 173.992 175.328 -0.014 0.000 1.019 286 H CA -0.812 55.275 56.048 0.065 0.000 1.213 286 H CB 1.267 31.125 29.762 0.160 0.000 1.472 286 H HN 0.491 nan 8.280 nan 0.000 0.508 287 L N 5.156 126.502 121.223 0.206 0.000 2.346 287 L HA 0.426 4.765 4.340 -0.001 0.000 0.276 287 L C -0.225 176.676 176.870 0.052 0.000 1.006 287 L CA -1.248 53.622 54.840 0.051 0.000 0.817 287 L CB 2.197 44.269 42.059 0.022 0.000 1.272 287 L HN 0.269 nan 8.230 nan 0.000 0.421 288 V N 2.404 122.305 119.914 -0.022 0.000 2.498 288 V HA 0.199 4.319 4.120 -0.001 0.000 0.279 288 V C 0.379 176.499 176.094 0.044 0.000 1.048 288 V CA -0.712 61.581 62.300 -0.010 0.000 0.967 288 V CB 1.247 33.052 31.823 -0.029 0.000 0.988 288 V HN 0.625 nan 8.190 nan 0.000 0.473 289 E N 6.923 127.143 120.200 0.034 0.000 2.373 289 E HA 0.183 4.532 4.350 -0.001 0.000 0.263 289 E C -1.531 175.099 176.600 0.050 0.000 1.073 289 E CA -1.960 54.466 56.400 0.044 0.000 0.894 289 E CB 0.850 30.517 29.700 -0.056 0.000 1.008 289 E HN 0.402 nan 8.360 nan 0.000 0.420 290 P HA -0.075 nan 4.420 nan 0.000 0.228 290 P C 0.729 178.032 177.300 0.004 0.000 1.151 290 P CA 0.859 64.001 63.100 0.070 0.000 0.770 290 P CB 0.265 31.928 31.700 -0.060 0.000 0.786 291 R N -0.359 120.095 120.500 -0.077 0.000 2.159 291 R HA 0.013 4.353 4.340 -0.001 0.000 0.237 291 R C 0.436 176.678 176.300 -0.097 0.000 1.131 291 R CA 0.730 56.750 56.100 -0.135 0.000 0.982 291 R CB -0.208 29.925 30.300 -0.279 0.000 0.868 291 R HN 0.102 nan 8.270 nan 0.000 0.453 292 V N 1.063 120.933 119.914 -0.073 0.000 2.398 292 V HA 0.055 4.175 4.120 -0.001 0.000 0.282 292 V C 0.719 176.806 176.094 -0.011 0.000 1.014 292 V CA -0.358 61.906 62.300 -0.059 0.000 0.838 292 V CB 1.510 33.269 31.823 -0.107 0.000 1.018 292 V HN 0.287 nan 8.190 nan 0.000 0.432 293 T N -0.316 114.255 114.554 0.028 0.000 3.057 293 T HA 0.125 4.474 4.350 -0.001 0.000 0.254 293 T C 0.688 175.431 174.700 0.072 0.000 1.094 293 T CA 0.301 62.444 62.100 0.072 0.000 1.088 293 T CB 0.129 69.057 68.868 0.100 0.000 0.934 293 T HN 0.450 nan 8.240 nan 0.000 0.497 294 N N 1.472 120.174 118.700 0.004 0.000 2.500 294 N HA 0.289 5.029 4.740 -0.001 0.000 0.291 294 N C -2.650 172.720 175.510 -0.234 0.000 1.092 294 N CA -2.018 50.985 53.050 -0.077 0.000 0.890 294 N CB 2.579 41.104 38.487 0.064 0.000 1.466 294 N HN -0.107 nan 8.380 nan 0.000 0.507 295 P HA 0.063 nan 4.420 nan 0.000 0.237 295 P C 0.484 177.251 177.300 -0.888 0.000 1.178 295 P CA 0.531 63.249 63.100 -0.636 0.000 0.766 295 P CB -0.024 31.249 31.700 -0.712 0.000 0.876 296 F N -0.352 119.484 119.950 -0.190 0.000 2.732 296 F HA 0.239 4.766 4.527 -0.001 0.000 0.303 296 F C 1.267 177.071 175.800 0.006 0.000 1.110 296 F CA -0.019 57.952 58.000 -0.049 0.000 1.355 296 F CB -0.171 38.823 39.000 -0.010 0.000 1.081 296 F HN -0.229 nan 8.300 nan 0.000 0.565 297 L N 0.035 121.276 121.223 0.031 0.000 2.322 297 L HA 0.356 4.695 4.340 -0.001 0.000 0.279 297 L C 0.553 177.452 176.870 0.048 0.000 1.036 297 L CA -0.755 54.122 54.840 0.062 0.000 0.807 297 L CB 1.332 43.422 42.059 0.052 0.000 1.226 297 L HN -0.117 nan 8.230 nan 0.000 0.433 298 T N 1.205 115.808 114.554 0.082 0.000 2.937 298 T HA -0.012 4.338 4.350 -0.001 0.000 0.316 298 T C 0.118 174.876 174.700 0.096 0.000 1.079 298 T CA -0.318 61.848 62.100 0.110 0.000 1.131 298 T CB 0.184 69.109 68.868 0.096 0.000 1.000 298 T HN 0.426 nan 8.240 nan 0.000 0.549 299 E N 1.154 121.436 120.200 0.137 0.000 2.694 299 E HA 0.288 4.638 4.350 -0.001 0.000 0.250 299 E C 1.317 177.978 176.600 0.101 0.000 0.963 299 E CA 1.505 57.981 56.400 0.126 0.000 0.949 299 E CB -0.357 29.463 29.700 0.200 0.000 0.911 299 E HN 0.923 nan 8.360 nan 0.000 0.500 300 G N 3.187 112.025 108.800 0.063 0.000 2.278 300 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.210 300 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.210 300 G C 0.082 175.001 174.900 0.032 0.000 1.000 300 G CA -0.255 44.873 45.100 0.048 0.000 0.635 300 G HN 0.491 nan 8.290 nan 0.000 0.495 301 E N 0.003 120.227 120.200 0.039 0.000 2.242 301 E HA 0.484 4.833 4.350 -0.001 0.000 0.275 301 E C 1.025 177.647 176.600 0.036 0.000 1.002 301 E CA -0.077 56.347 56.400 0.040 0.000 0.841 301 E CB 1.148 30.879 29.700 0.050 0.000 1.109 301 E HN 1.357 nan 8.360 nan 0.000 0.394 302 G N 2.508 111.336 108.800 0.047 0.000 2.246 302 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.273 302 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.273 302 G C -0.088 174.847 174.900 0.059 0.000 1.055 302 G CA 0.424 45.561 45.100 0.061 0.000 0.851 302 G HN 0.528 nan 8.290 nan 0.000 0.500 303 E N -0.604 119.619 120.200 0.038 0.000 2.229 303 E HA 0.512 4.861 4.350 -0.001 0.000 0.283 303 E C -0.346 176.288 176.600 0.056 0.000 1.030 303 E CA -0.969 55.440 56.400 0.015 0.000 0.836 303 E CB 0.383 30.064 29.700 -0.030 0.000 1.068 303 E HN 0.326 nan 8.360 nan 0.000 0.401 304 Y N 3.374 123.634 120.300 -0.067 0.000 2.353 304 Y HA 0.214 4.763 4.550 -0.001 0.000 0.340 304 Y C 0.301 176.119 175.900 -0.137 0.000 0.972 304 Y CA -0.424 57.627 58.100 -0.083 0.000 1.157 304 Y CB 1.249 39.661 38.460 -0.079 0.000 1.157 304 Y HN 0.621 nan 8.280 nan 0.000 0.495 305 E N 2.426 122.256 120.200 -0.617 0.000 2.472 305 E HA 0.188 4.538 4.350 -0.001 0.000 0.196 305 E C 1.663 177.862 176.600 -0.668 0.000 1.033 305 E CA 0.566 56.664 56.400 -0.503 0.000 0.886 305 E CB 0.354 29.883 29.700 -0.284 0.000 0.944 305 E HN 0.925 nan 8.360 nan 0.000 0.492 306 G N -0.364 107.712 108.800 -1.206 0.000 3.181 306 G HA2 0.354 4.313 3.960 -0.001 0.000 0.219 306 G HA3 0.354 4.313 3.960 -0.001 0.000 0.219 306 G C 0.379 175.082 174.900 -0.328 0.000 1.182 306 G CA 0.314 45.026 45.100 -0.648 0.000 0.791 306 G HN 0.231 nan 8.290 nan 0.000 0.537 307 G N -1.324 107.226 108.800 -0.417 0.000 2.673 307 G HA2 0.503 4.463 3.960 -0.001 0.000 0.292 307 G HA3 0.503 4.463 3.960 -0.001 0.000 0.292 307 G C -1.523 173.176 174.900 -0.336 0.000 1.450 307 G CA -0.010 44.973 45.100 -0.194 0.000 0.837 307 G HN 0.494 nan 8.290 nan 0.000 0.505 308 S N -0.734 114.965 115.700 -0.001 0.000 2.569 308 S HA 0.496 4.966 4.470 -0.001 0.000 0.280 308 S C -0.009 174.885 174.600 0.489 0.000 1.111 308 S CA -0.772 57.515 58.200 0.144 0.000 0.887 308 S CB 1.822 65.102 63.200 0.133 0.000 1.095 308 S HN 0.370 nan 8.310 nan 0.000 0.476 309 N N 1.891 120.795 118.700 0.341 0.000 2.398 309 N HA 0.096 4.835 4.740 -0.001 0.000 0.188 309 N C 0.193 175.729 175.510 0.043 0.000 1.122 309 N CA 0.276 53.450 53.050 0.206 0.000 0.866 309 N CB -0.015 38.554 38.487 0.138 0.000 0.970 309 N HN 0.574 nan 8.380 nan 0.000 0.462 310 D N 0.017 120.532 120.400 0.192 0.000 2.264 310 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 310 D C 1.627 178.063 176.300 0.227 0.000 0.966 310 D CA 0.368 54.480 54.000 0.186 0.000 0.864 310 D CB -0.303 40.554 40.800 0.096 0.000 0.933 310 D HN 0.458 nan 8.370 nan 0.000 0.499 311 F N -0.009 120.074 119.950 0.223 0.000 2.236 311 F HA -0.166 4.361 4.527 -0.001 0.000 0.302 311 F C 1.889 177.815 175.800 0.211 0.000 1.073 311 F CA 0.522 58.639 58.000 0.195 0.000 1.336 311 F CB -1.116 37.986 39.000 0.170 0.000 1.040 311 F HN -0.160 nan 8.300 nan 0.000 0.507 312 V N -0.122 119.502 119.914 -0.483 0.000 2.515 312 V HA -0.295 3.825 4.120 -0.001 0.000 0.250 312 V C 2.074 178.170 176.094 0.003 0.000 1.058 312 V CA 1.651 63.769 62.300 -0.304 0.000 1.064 312 V CB -1.173 30.365 31.823 -0.475 0.000 0.675 312 V HN 0.393 nan 8.190 nan 0.000 0.461 313 Y N 0.145 120.444 120.300 -0.003 0.000 2.439 313 Y HA -0.105 4.445 4.550 -0.001 0.000 0.292 313 Y C 2.713 178.653 175.900 0.067 0.000 1.130 313 Y CA 1.256 59.388 58.100 0.053 0.000 1.254 313 Y CB -0.393 38.085 38.460 0.031 0.000 1.000 313 Y HN 0.165 nan 8.280 nan 0.000 0.554 314 S N -0.344 115.496 115.700 0.234 0.000 2.453 314 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 314 S C 1.682 176.369 174.600 0.145 0.000 1.005 314 S CA 1.167 59.471 58.200 0.173 0.000 0.949 314 S CB -0.168 63.141 63.200 0.182 0.000 0.774 314 S HN 0.390 nan 8.310 nan 0.000 0.510 315 I N -1.446 119.222 120.570 0.162 0.000 3.132 315 I HA 0.162 4.331 4.170 -0.001 0.000 0.255 315 I C 0.751 176.966 176.117 0.163 0.000 1.118 315 I CA -0.041 61.351 61.300 0.152 0.000 1.463 315 I CB 0.003 38.115 38.000 0.186 0.000 1.356 315 I HN 0.313 nan 8.210 nan 0.000 0.463 316 W N 3.661 124.933 121.300 -0.047 0.000 2.315 316 W HA 0.225 4.885 4.660 -0.001 0.000 0.316 316 W C -0.145 176.320 176.519 -0.090 0.000 1.211 316 W CA -0.330 56.964 57.345 -0.085 0.000 1.201 316 W CB 1.060 30.442 29.460 -0.130 0.000 1.184 316 W HN -0.020 nan 8.180 nan 0.000 0.544 317 K N 4.369 124.397 120.400 -0.619 0.000 2.537 317 K HA 0.250 4.570 4.320 -0.001 0.000 0.206 317 K C 0.595 176.727 176.600 -0.779 0.000 1.041 317 K CA -0.128 55.836 56.287 -0.538 0.000 1.090 317 K CB 0.999 33.307 32.500 -0.320 0.000 0.833 317 K HN 0.565 nan 8.250 nan 0.000 0.493 318 G N 1.551 109.448 108.800 -1.505 0.000 2.938 318 G HA2 0.468 4.428 3.960 -0.001 0.000 0.258 318 G HA3 0.468 4.428 3.960 -0.001 0.000 0.258 318 G C -2.852 171.935 174.900 -0.189 0.000 1.356 318 G CA -1.543 43.025 45.100 -0.886 0.000 1.052 318 G HN -0.163 nan 8.290 nan 0.000 0.550 319 P HA 0.266 nan 4.420 nan 0.000 0.268 319 P C -0.436 176.999 177.300 0.226 0.000 1.204 319 P CA -0.067 63.102 63.100 0.116 0.000 0.768 319 P CB 1.318 33.066 31.700 0.080 0.000 0.842 320 V N 4.588 124.541 119.914 0.065 0.000 2.588 320 V HA 0.528 4.647 4.120 -0.001 0.000 0.304 320 V C -0.881 175.180 176.094 -0.054 0.000 1.042 320 V CA -0.917 61.386 62.300 0.005 0.000 0.877 320 V CB 1.217 32.928 31.823 -0.187 0.000 0.996 320 V HN 0.286 nan 8.190 nan 0.000 0.425 321 I N 6.471 126.974 120.570 -0.110 0.000 2.353 321 I HA 0.578 4.747 4.170 -0.001 0.000 0.293 321 I C 0.324 176.427 176.117 -0.025 0.000 0.992 321 I CA -0.496 60.662 61.300 -0.236 0.000 1.268 321 I CB 1.337 38.932 38.000 -0.675 0.000 1.387 321 I HN 0.572 nan 8.210 nan 0.000 0.478 322 R N 4.768 125.274 120.500 0.011 0.000 2.494 322 R HA 0.804 5.144 4.340 -0.001 0.000 0.305 322 R C -0.993 175.478 176.300 0.285 0.000 0.959 322 R CA -0.641 55.570 56.100 0.185 0.000 0.864 322 R CB 2.210 32.629 30.300 0.199 0.000 1.159 322 R HN 0.748 nan 8.270 nan 0.000 0.446 323 A N 1.187 124.195 122.820 0.314 0.000 2.401 323 A HA 0.878 5.197 4.320 -0.001 0.000 0.310 323 A C -0.552 177.053 177.584 0.035 0.000 1.075 323 A CA -0.727 51.457 52.037 0.245 0.000 0.746 323 A CB 2.033 21.153 19.000 0.200 0.000 1.277 323 A HN 0.796 nan 8.150 nan 0.000 0.425 324 G N 1.395 110.097 108.800 -0.164 0.000 2.308 324 G HA2 0.395 4.354 3.960 -0.001 0.000 0.182 324 G HA3 0.395 4.354 3.960 -0.001 0.000 0.182 324 G C -0.258 174.284 174.900 -0.596 0.000 1.488 324 G CA 0.035 44.935 45.100 -0.334 0.000 1.144 324 G HN 2.071 nan 8.290 nan 0.000 0.608 325 N N -0.322 118.221 118.700 -0.261 0.000 2.727 325 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 325 N C 0.563 176.023 175.510 -0.084 0.000 1.048 325 N CA 1.408 54.391 53.050 -0.112 0.000 0.714 325 N CB -1.160 37.266 38.487 -0.102 0.000 0.959 325 N HN 0.523 nan 8.380 nan 0.000 0.544 326 F N -0.802 119.228 119.950 0.133 0.000 2.698 326 F HA 0.410 4.937 4.527 -0.001 0.000 0.295 326 F C 2.193 178.159 175.800 0.275 0.000 1.124 326 F CA 0.697 58.783 58.000 0.143 0.000 1.426 326 F CB -0.484 38.465 39.000 -0.085 0.000 1.120 326 F HN 0.332 nan 8.300 nan 0.000 0.583 327 A N -0.032 123.043 122.820 0.424 0.000 1.929 327 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 327 A C 1.949 179.335 177.584 -0.332 0.000 1.176 327 A CA 1.128 53.218 52.037 0.088 0.000 0.628 327 A CB -0.881 18.012 19.000 -0.178 0.000 0.816 327 A HN 0.345 nan 8.150 nan 0.000 0.444 328 L N -0.863 120.123 121.223 -0.396 0.000 2.612 328 L HA 0.088 4.428 4.340 -0.001 0.000 0.230 328 L C 0.029 176.563 176.870 -0.560 0.000 1.140 328 L CA 0.178 54.601 54.840 -0.694 0.000 0.896 328 L CB -0.245 41.440 42.059 -0.623 0.000 1.065 328 L HN 0.438 nan 8.230 nan 0.000 0.447 329 H N -1.139 118.014 119.070 0.138 0.000 2.379 329 H HA 0.154 4.709 4.556 -0.001 0.000 0.229 329 H C -1.679 173.777 175.328 0.215 0.000 1.423 329 H CA -1.245 54.918 56.048 0.191 0.000 1.375 329 H CB 0.515 30.382 29.762 0.175 0.000 1.592 329 H HN -0.073 nan 8.280 nan 0.000 0.507 330 P HA -0.199 nan 4.420 nan 0.000 0.220 330 P C 1.372 178.757 177.300 0.141 0.000 1.148 330 P CA 1.112 64.321 63.100 0.182 0.000 0.803 330 P CB 0.642 32.422 31.700 0.134 0.000 0.782 331 E N 0.621 120.905 120.200 0.141 0.000 2.150 331 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 331 E C 1.919 178.587 176.600 0.114 0.000 0.985 331 E CA 0.999 57.462 56.400 0.105 0.000 0.814 331 E CB -1.589 28.167 29.700 0.094 0.000 0.752 331 E HN 0.109 nan 8.360 nan 0.000 0.466 332 V N 1.523 121.545 119.914 0.179 0.000 2.379 332 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 332 V C 2.764 178.917 176.094 0.097 0.000 1.044 332 V CA 1.382 63.782 62.300 0.167 0.000 1.036 332 V CB -0.370 31.612 31.823 0.265 0.000 0.664 332 V HN 0.093 nan 8.190 nan 0.000 0.453 333 V N 0.354 120.316 119.914 0.081 0.000 2.332 333 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 333 V C 2.597 178.661 176.094 -0.050 0.000 1.055 333 V CA 2.557 64.808 62.300 -0.081 0.000 1.038 333 V CB -0.834 30.987 31.823 -0.003 0.000 0.651 333 V HN 0.545 nan 8.190 nan 0.000 0.450 334 R N -0.009 120.499 120.500 0.013 0.000 2.103 334 R HA -0.207 4.133 4.340 -0.001 0.000 0.242 334 R C 2.266 178.561 176.300 -0.009 0.000 1.142 334 R CA 1.912 58.018 56.100 0.011 0.000 0.960 334 R CB -0.178 30.140 30.300 0.029 0.000 0.858 334 R HN 0.496 nan 8.270 nan 0.000 0.439 335 E N 0.361 120.556 120.200 -0.008 0.000 2.072 335 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 335 E C 1.946 178.515 176.600 -0.051 0.000 0.982 335 E CA 0.887 57.275 56.400 -0.022 0.000 0.803 335 E CB -0.080 29.615 29.700 -0.009 0.000 0.755 335 E HN 0.421 nan 8.360 nan 0.000 0.453 336 E N 0.666 120.822 120.200 -0.074 0.000 2.106 336 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 336 E C 2.193 178.722 176.600 -0.119 0.000 0.984 336 E CA 1.134 57.463 56.400 -0.118 0.000 0.806 336 E CB -0.178 29.405 29.700 -0.195 0.000 0.750 336 E HN 0.259 nan 8.360 nan 0.000 0.458 337 V N -1.374 118.476 119.914 -0.107 0.000 3.573 337 V HA 0.058 4.177 4.120 -0.001 0.000 0.270 337 V C 1.782 177.845 176.094 -0.051 0.000 1.221 337 V CA 0.555 62.805 62.300 -0.083 0.000 1.163 337 V CB -0.470 31.307 31.823 -0.077 0.000 0.847 337 V HN -0.010 nan 8.190 nan 0.000 0.468 338 K N 1.140 121.511 120.400 -0.048 0.000 2.211 338 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 338 K C 0.884 177.461 176.600 -0.038 0.000 1.047 338 K CA 1.459 57.725 56.287 -0.036 0.000 0.935 338 K CB -0.242 32.236 32.500 -0.036 0.000 0.728 338 K HN 0.711 nan 8.250 nan 0.000 0.452 339 D N 1.109 121.478 120.400 -0.052 0.000 2.425 339 D HA -0.054 4.585 4.640 -0.001 0.000 0.247 339 D C 0.943 177.239 176.300 -0.008 0.000 1.147 339 D CA -0.005 53.973 54.000 -0.037 0.000 0.879 339 D CB 0.806 41.567 40.800 -0.065 0.000 1.179 339 D HN 0.030 nan 8.370 nan 0.000 0.456 340 K N 3.819 124.220 120.400 0.002 0.000 2.487 340 K HA -0.064 4.256 4.320 -0.001 0.000 0.192 340 K C 0.591 177.191 176.600 0.000 0.000 1.027 340 K CA 0.335 56.620 56.287 -0.004 0.000 1.054 340 K CB 0.084 32.579 32.500 -0.008 0.000 0.824 340 K HN 0.534 nan 8.250 nan 0.000 0.510 341 R N 0.051 120.570 120.500 0.031 0.000 2.629 341 R HA 0.228 4.568 4.340 -0.001 0.000 0.408 341 R C -0.781 175.545 176.300 0.043 0.000 1.057 341 R CA -0.468 55.646 56.100 0.022 0.000 1.119 341 R CB 0.332 30.643 30.300 0.018 0.000 1.403 341 R HN -0.189 nan 8.270 nan 0.000 0.576 342 T N 1.811 116.392 114.554 0.045 0.000 2.767 342 T HA 0.480 4.829 4.350 -0.001 0.000 0.284 342 T C -0.704 173.951 174.700 -0.075 0.000 0.973 342 T CA -0.379 61.742 62.100 0.036 0.000 0.996 342 T CB 1.448 70.360 68.868 0.074 0.000 0.927 342 T HN 0.022 nan 8.240 nan 0.000 0.456 343 L N 3.666 124.812 121.223 -0.128 0.000 2.330 343 L HA 0.614 4.954 4.340 -0.001 0.000 0.271 343 L C -0.463 176.263 176.870 -0.240 0.000 1.013 343 L CA -0.849 53.871 54.840 -0.200 0.000 0.816 343 L CB 1.350 43.250 42.059 -0.265 0.000 1.287 343 L HN 0.444 nan 8.230 nan 0.000 0.435 344 I N 1.251 121.656 120.570 -0.275 0.000 2.406 344 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 344 I C 0.470 176.375 176.117 -0.353 0.000 0.999 344 I CA -0.430 60.628 61.300 -0.403 0.000 1.124 344 I CB 1.360 38.994 38.000 -0.609 0.000 1.289 344 I HN 0.613 nan 8.210 nan 0.000 0.441 345 G N 5.943 114.600 108.800 -0.239 0.000 2.332 345 G HA2 0.487 4.446 3.960 -0.001 0.000 0.310 345 G HA3 0.487 4.446 3.960 -0.001 0.000 0.310 345 G C -1.502 173.343 174.900 -0.093 0.000 1.123 345 G CA -0.159 44.889 45.100 -0.087 0.000 0.873 345 G HN 0.409 nan 8.290 nan 0.000 0.460 346 Y N 2.028 122.480 120.300 0.254 0.000 2.388 346 Y HA 0.441 4.991 4.550 -0.001 0.000 0.328 346 Y C 1.169 177.232 175.900 0.272 0.000 0.963 346 Y CA -0.162 58.104 58.100 0.276 0.000 1.240 346 Y CB 2.123 40.735 38.460 0.254 0.000 1.118 346 Y HN 0.630 nan 8.280 nan 0.000 0.484 347 G N 2.418 111.370 108.800 0.254 0.000 2.648 347 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 347 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 347 G C 1.412 176.304 174.900 -0.014 0.000 1.386 347 G CA -0.056 45.096 45.100 0.086 0.000 0.920 347 G HN 0.589 nan 8.290 nan 0.000 0.540 348 R N -0.624 119.754 120.500 -0.203 0.000 2.154 348 R HA -0.082 4.258 4.340 -0.001 0.000 0.248 348 R C 2.292 178.333 176.300 -0.432 0.000 1.155 348 R CA 1.393 57.187 56.100 -0.510 0.000 0.979 348 R CB -0.402 29.443 30.300 -0.758 0.000 0.869 348 R HN 0.381 nan 8.270 nan 0.000 0.452 349 F N -1.730 118.230 119.950 0.017 0.000 2.710 349 F HA 0.018 4.544 4.527 -0.001 0.000 0.298 349 F C 1.555 177.306 175.800 -0.083 0.000 1.137 349 F CA 0.377 58.375 58.000 -0.004 0.000 1.444 349 F CB 0.070 39.040 39.000 -0.049 0.000 1.111 349 F HN -0.091 nan 8.300 nan 0.000 0.580 350 F N 0.014 119.990 119.950 0.045 0.000 2.367 350 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 350 F C 2.107 177.834 175.800 -0.123 0.000 1.094 350 F CA 0.573 58.560 58.000 -0.022 0.000 1.409 350 F CB -0.467 38.537 39.000 0.007 0.000 1.064 350 F HN -0.119 nan 8.300 nan 0.000 0.528 351 I N -0.477 120.107 120.570 0.023 0.000 2.127 351 I HA -0.361 3.809 4.170 -0.001 0.000 0.241 351 I C 2.358 178.226 176.117 -0.415 0.000 1.075 351 I CA 1.989 63.237 61.300 -0.088 0.000 1.334 351 I CB -0.700 37.197 38.000 -0.173 0.000 1.040 351 I HN 0.123 nan 8.210 nan 0.000 0.405 352 S N -0.597 114.728 115.700 -0.625 0.000 2.527 352 S HA 0.042 4.511 4.470 -0.001 0.000 0.222 352 S C 0.443 174.827 174.600 -0.360 0.000 0.985 352 S CA -0.012 57.502 58.200 -1.143 0.000 0.921 352 S CB -0.411 62.436 63.200 -0.588 0.000 0.772 352 S HN 0.403 nan 8.310 nan 0.000 0.529 353 N N 2.227 120.852 118.700 -0.126 0.000 2.664 353 N HA 0.346 5.086 4.740 -0.001 0.000 0.257 353 N C -2.383 173.124 175.510 -0.006 0.000 1.108 353 N CA -1.643 51.397 53.050 -0.016 0.000 0.822 353 N CB 2.105 40.564 38.487 -0.047 0.000 1.199 353 N HN 0.034 nan 8.380 nan 0.000 0.529 354 P HA -0.161 nan 4.420 nan 0.000 0.218 354 P C -0.028 177.342 177.300 0.116 0.000 1.148 354 P CA 1.457 64.622 63.100 0.107 0.000 0.822 354 P CB 0.173 31.919 31.700 0.077 0.000 0.784 355 D N -0.685 119.743 120.400 0.047 0.000 2.722 355 D HA 0.024 4.663 4.640 -0.001 0.000 0.239 355 D C 1.451 177.688 176.300 -0.104 0.000 1.249 355 D CA -0.607 53.402 54.000 0.015 0.000 0.830 355 D CB -0.597 40.222 40.800 0.033 0.000 1.025 355 D HN -0.027 nan 8.370 nan 0.000 0.486 356 L N 0.399 121.446 121.223 -0.294 0.000 2.081 356 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 356 L C 2.011 178.658 176.870 -0.372 0.000 1.080 356 L CA 1.453 55.986 54.840 -0.512 0.000 0.754 356 L CB -0.323 41.027 42.059 -1.183 0.000 0.893 356 L HN 0.039 nan 8.230 nan 0.000 0.433 357 V N -0.332 119.447 119.914 -0.226 0.000 2.295 357 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 357 V C 2.247 178.316 176.094 -0.041 0.000 1.049 357 V CA 2.004 64.241 62.300 -0.104 0.000 1.024 357 V CB -0.884 30.858 31.823 -0.137 0.000 0.648 357 V HN 0.455 nan 8.190 nan 0.000 0.447 358 D N 0.008 120.360 120.400 -0.079 0.000 2.144 358 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 358 D C 2.376 178.571 176.300 -0.176 0.000 0.984 358 D CA 1.157 55.089 54.000 -0.115 0.000 0.834 358 D CB -0.251 40.497 40.800 -0.086 0.000 0.955 358 D HN 0.445 nan 8.370 nan 0.000 0.465 359 R N -0.125 120.260 120.500 -0.193 0.000 2.115 359 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 359 R C 2.046 178.216 176.300 -0.216 0.000 1.100 359 R CA 0.287 56.236 56.100 -0.252 0.000 0.980 359 R CB -0.094 30.055 30.300 -0.251 0.000 0.875 359 R HN 0.110 nan 8.270 nan 0.000 0.445 360 L N 1.175 122.298 121.223 -0.167 0.000 2.044 360 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 360 L C 2.358 179.192 176.870 -0.059 0.000 1.075 360 L CA 1.691 56.481 54.840 -0.083 0.000 0.747 360 L CB -0.844 41.191 42.059 -0.040 0.000 0.903 360 L HN 0.183 nan 8.230 nan 0.000 0.435 361 E N -0.277 119.814 120.200 -0.180 0.000 2.077 361 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 361 E C 1.717 178.081 176.600 -0.393 0.000 0.989 361 E CA 1.368 57.388 56.400 -0.633 0.000 0.800 361 E CB 0.107 29.243 29.700 -0.939 0.000 0.746 361 E HN 0.383 nan 8.360 nan 0.000 0.452 362 K N -1.072 119.151 120.400 -0.295 0.000 2.393 362 K HA 0.118 4.437 4.320 -0.001 0.000 0.193 362 K C 0.651 177.116 176.600 -0.226 0.000 1.026 362 K CA 0.443 56.581 56.287 -0.248 0.000 1.064 362 K CB 0.771 33.125 32.500 -0.243 0.000 0.833 362 K HN 0.289 nan 8.250 nan 0.000 0.521 363 G N 2.056 110.730 108.800 -0.210 0.000 2.225 363 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.264 363 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.264 363 G C -0.166 174.581 174.900 -0.256 0.000 1.060 363 G CA -0.092 44.888 45.100 -0.201 0.000 0.833 363 G HN 0.126 nan 8.290 nan 0.000 0.498 364 L N 0.619 121.647 121.223 -0.325 0.000 2.399 364 L HA 0.516 4.856 4.340 -0.001 0.000 0.265 364 L C -1.218 175.420 176.870 -0.387 0.000 1.089 364 L CA -2.425 52.125 54.840 -0.484 0.000 0.802 364 L CB 0.992 42.565 42.059 -0.810 0.000 1.180 364 L HN -0.023 nan 8.230 nan 0.000 0.454 365 P HA 0.086 nan 4.420 nan 0.000 0.270 365 P C -1.016 176.081 177.300 -0.338 0.000 1.223 365 P CA -0.349 62.536 63.100 -0.358 0.000 0.785 365 P CB 0.785 32.144 31.700 -0.568 0.000 0.923 366 L N 2.622 123.790 121.223 -0.092 0.000 2.317 366 L HA 0.357 4.696 4.340 -0.001 0.000 0.281 366 L C 0.466 177.519 176.870 0.306 0.000 1.024 366 L CA -0.515 54.346 54.840 0.036 0.000 0.810 366 L CB 0.432 42.398 42.059 -0.154 0.000 1.240 366 L HN 0.233 nan 8.230 nan 0.000 0.427 367 N N 2.637 121.613 118.700 0.460 0.000 2.520 367 N HA 0.162 4.902 4.740 -0.001 0.000 0.273 367 N C -0.275 175.487 175.510 0.420 0.000 1.155 367 N CA -0.232 53.189 53.050 0.619 0.000 0.967 367 N CB 0.819 39.700 38.487 0.656 0.000 1.092 367 N HN 0.388 nan 8.380 nan 0.000 0.457 368 K N 1.570 122.130 120.400 0.266 0.000 2.414 368 K HA 0.017 4.336 4.320 -0.001 0.000 0.272 368 K C -0.125 176.524 176.600 0.083 0.000 0.993 368 K CA -0.002 56.327 56.287 0.071 0.000 0.964 368 K CB 0.232 32.687 32.500 -0.076 0.000 0.925 368 K HN 0.505 nan 8.250 nan 0.000 0.487 369 Y N -0.930 119.343 120.300 -0.044 0.000 2.354 369 Y HA 0.348 4.898 4.550 -0.001 0.000 0.322 369 Y C -0.344 175.597 175.900 0.069 0.000 1.253 369 Y CA -1.749 56.362 58.100 0.018 0.000 1.272 369 Y CB 0.689 39.087 38.460 -0.104 0.000 1.255 369 Y HN 0.482 nan 8.280 nan 0.000 0.500 370 D N 1.730 122.366 120.400 0.393 0.000 2.453 370 D HA 0.213 4.853 4.640 -0.001 0.000 0.238 370 D C 0.834 177.061 176.300 -0.122 0.000 1.088 370 D CA -0.887 53.172 54.000 0.099 0.000 0.854 370 D CB 0.900 41.728 40.800 0.047 0.000 1.076 370 D HN 0.602 nan 8.370 nan 0.000 0.533 371 R N 2.941 123.239 120.500 -0.337 0.000 2.159 371 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 371 R C 0.319 176.263 176.300 -0.593 0.000 1.131 371 R CA 1.028 56.563 56.100 -0.942 0.000 0.982 371 R CB -0.691 29.334 30.300 -0.458 0.000 0.868 371 R HN 0.399 nan 8.270 nan 0.000 0.453 372 D N 1.143 121.394 120.400 -0.249 0.000 2.269 372 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 372 D C 0.861 177.133 176.300 -0.047 0.000 0.963 372 D CA 1.811 55.742 54.000 -0.114 0.000 0.864 372 D CB 0.035 40.805 40.800 -0.050 0.000 0.936 372 D HN 0.524 nan 8.370 nan 0.000 0.505 373 T N -1.962 112.575 114.554 -0.028 0.000 3.186 373 T HA 0.103 4.453 4.350 -0.001 0.000 0.257 373 T C 1.434 176.264 174.700 0.217 0.000 1.029 373 T CA -0.439 61.699 62.100 0.064 0.000 0.916 373 T CB -0.282 68.571 68.868 -0.025 0.000 1.041 373 T HN -0.184 nan 8.240 nan 0.000 0.562 374 F N 1.690 121.651 119.950 0.018 0.000 2.102 374 F HA 0.120 4.646 4.527 -0.001 0.000 0.298 374 F C 0.454 176.323 175.800 0.114 0.000 1.105 374 F CA -0.009 57.969 58.000 -0.035 0.000 1.239 374 F CB -0.522 38.311 39.000 -0.278 0.000 0.991 374 F HN 0.266 nan 8.300 nan 0.000 0.474 375 Y N 0.887 121.349 120.300 0.269 0.000 2.712 375 Y HA 0.525 5.074 4.550 -0.001 0.000 0.328 375 Y C 0.025 175.973 175.900 0.081 0.000 0.995 375 Y CA -1.396 56.789 58.100 0.142 0.000 1.283 375 Y CB 0.198 38.739 38.460 0.135 0.000 1.092 375 Y HN -0.041 nan 8.280 nan 0.000 0.519 376 Q N 1.961 121.871 119.800 0.183 0.000 2.377 376 Q HA 0.321 4.660 4.340 -0.001 0.000 0.279 376 Q C -1.091 174.945 176.000 0.060 0.000 1.049 376 Q CA -0.993 54.875 55.803 0.107 0.000 0.825 376 Q CB 2.967 31.752 28.738 0.078 0.000 1.401 376 Q HN 0.651 nan 8.270 nan 0.000 0.404 377 M N 2.613 122.267 119.600 0.091 0.000 3.176 377 M HA 0.256 4.735 4.480 -0.001 0.000 0.284 377 M C -1.261 175.144 176.300 0.174 0.000 1.392 377 M CA 0.036 55.430 55.300 0.155 0.000 1.520 377 M CB -0.642 32.048 32.600 0.151 0.000 1.100 377 M HN 0.478 nan 8.290 nan 0.000 0.555 378 S N 1.115 116.798 115.700 -0.028 0.000 2.550 378 S HA 0.843 5.313 4.470 -0.001 0.000 0.270 378 S C 0.410 174.491 174.600 -0.865 0.000 1.145 378 S CA -0.519 57.487 58.200 -0.322 0.000 0.852 378 S CB 1.164 64.305 63.200 -0.099 0.000 1.119 378 S HN 0.491 nan 8.310 nan 0.000 0.465 379 A N 0.477 122.545 122.820 -1.253 0.000 1.970 379 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 379 A C 1.045 178.453 177.584 -0.293 0.000 1.170 379 A CA 0.709 52.135 52.037 -1.018 0.000 0.645 379 A CB -0.953 17.420 19.000 -1.044 0.000 0.816 379 A HN 0.945 nan 8.150 nan 0.000 0.447 380 H N -0.283 118.608 119.070 -0.299 0.000 2.964 380 H HA 0.279 4.834 4.556 -0.001 0.000 0.328 380 H C 1.324 176.586 175.328 -0.109 0.000 1.030 380 H CA 0.775 56.720 56.048 -0.171 0.000 1.445 380 H CB 0.219 29.901 29.762 -0.135 0.000 1.449 380 H HN 0.543 nan 8.280 nan 0.000 0.581 381 G N 3.876 112.342 108.800 -0.557 0.000 2.153 381 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.252 381 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.252 381 G C -0.078 174.927 174.900 0.174 0.000 0.994 381 G CA 0.880 45.743 45.100 -0.395 0.000 0.698 381 G HN 0.711 nan 8.290 nan 0.000 0.521 382 Y N -0.375 119.913 120.300 -0.021 0.000 3.116 382 Y HA 0.394 4.944 4.550 -0.001 0.000 0.220 382 Y C 2.054 178.091 175.900 0.229 0.000 0.965 382 Y CA 0.999 59.162 58.100 0.106 0.000 1.476 382 Y CB 0.070 38.474 38.460 -0.093 0.000 1.493 382 Y HN 0.376 nan 8.280 nan 0.000 0.423 383 I N -0.940 119.686 120.570 0.094 0.000 4.025 383 I HA 0.323 4.492 4.170 -0.001 0.000 0.336 383 I C 0.136 176.288 176.117 0.060 0.000 1.390 383 I CA 0.430 61.755 61.300 0.042 0.000 1.099 383 I CB 0.229 38.239 38.000 0.016 0.000 1.049 383 I HN 0.159 nan 8.210 nan 0.000 0.394 384 D N -0.198 120.221 120.400 0.032 0.000 2.462 384 D HA 0.039 4.678 4.640 -0.001 0.000 0.221 384 D C -0.153 176.159 176.300 0.019 0.000 1.173 384 D CA -0.378 53.629 54.000 0.010 0.000 0.831 384 D CB -0.443 40.352 40.800 -0.009 0.000 1.001 384 D HN 0.287 nan 8.370 nan 0.000 0.499 385 Y N 2.206 122.558 120.300 0.086 0.000 2.442 385 Y HA 0.267 4.817 4.550 -0.001 0.000 0.330 385 Y C -1.641 174.291 175.900 0.054 0.000 1.129 385 Y CA -1.551 56.625 58.100 0.127 0.000 1.365 385 Y CB 0.635 39.192 38.460 0.162 0.000 1.233 385 Y HN -0.021 nan 8.280 nan 0.000 0.529 386 P HA 0.100 nan 4.420 nan 0.000 0.282 386 P C -0.352 176.969 177.300 0.034 0.000 1.249 386 P CA -0.500 62.569 63.100 -0.052 0.000 0.806 386 P CB 1.251 32.728 31.700 -0.372 0.000 0.984 387 T N -0.275 114.295 114.554 0.025 0.000 2.726 387 T HA -0.021 4.328 4.350 -0.001 0.000 0.294 387 T C 1.118 175.882 174.700 0.106 0.000 1.013 387 T CA -0.082 62.065 62.100 0.078 0.000 0.996 387 T CB -0.057 68.846 68.868 0.059 0.000 1.016 387 T HN 0.364 nan 8.240 nan 0.000 0.529 388 Y N 1.154 121.478 120.300 0.041 0.000 2.165 388 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 388 Y C 2.506 178.438 175.900 0.054 0.000 1.155 388 Y CA 2.147 60.296 58.100 0.083 0.000 1.164 388 Y CB -0.447 38.029 38.460 0.025 0.000 0.978 388 Y HN 0.712 nan 8.280 nan 0.000 0.513 389 E N 0.463 120.650 120.200 -0.021 0.000 2.038 389 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 389 E C 2.065 178.568 176.600 -0.161 0.000 1.000 389 E CA 1.931 58.270 56.400 -0.101 0.000 0.803 389 E CB -0.373 29.316 29.700 -0.018 0.000 0.750 389 E HN 0.689 nan 8.360 nan 0.000 0.448 390 E N 0.653 120.767 120.200 -0.144 0.000 2.077 390 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 390 E C 2.030 178.419 176.600 -0.352 0.000 0.989 390 E CA 0.965 57.245 56.400 -0.200 0.000 0.800 390 E CB -0.118 29.480 29.700 -0.170 0.000 0.746 390 E HN 0.218 nan 8.360 nan 0.000 0.452 391 A N 1.061 123.624 122.820 -0.429 0.000 1.972 391 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 391 A C 2.150 179.459 177.584 -0.458 0.000 1.169 391 A CA 0.931 52.538 52.037 -0.716 0.000 0.635 391 A CB -0.469 18.310 19.000 -0.368 0.000 0.810 391 A HN 0.126 nan 8.150 nan 0.000 0.446 392 L N -0.929 120.103 121.223 -0.320 0.000 2.072 392 L HA -0.156 4.183 4.340 -0.001 0.000 0.205 392 L C 2.529 179.293 176.870 -0.177 0.000 1.079 392 L CA 1.511 56.213 54.840 -0.230 0.000 0.752 392 L CB -0.467 41.426 42.059 -0.277 0.000 0.906 392 L HN 0.352 nan 8.230 nan 0.000 0.436 393 K N 0.291 120.580 120.400 -0.185 0.000 2.103 393 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 393 K C 1.924 178.440 176.600 -0.140 0.000 1.048 393 K CA 1.134 57.339 56.287 -0.137 0.000 0.930 393 K CB -0.137 32.286 32.500 -0.128 0.000 0.716 393 K HN 0.285 nan 8.250 nan 0.000 0.444 394 L N -0.173 120.914 121.223 -0.227 0.000 2.552 394 L HA 0.022 4.362 4.340 -0.001 0.000 0.227 394 L C 1.012 177.838 176.870 -0.073 0.000 1.146 394 L CA 0.536 55.255 54.840 -0.202 0.000 0.858 394 L CB -0.391 41.412 42.059 -0.426 0.000 0.969 394 L HN 0.481 nan 8.230 nan 0.000 0.451 395 G N -1.323 107.435 108.800 -0.070 0.000 2.149 395 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.235 395 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.235 395 G C -0.217 174.754 174.900 0.118 0.000 1.018 395 G CA -0.457 44.656 45.100 0.022 0.000 0.728 395 G HN 0.318 nan 8.290 nan 0.000 0.508 396 W N 2.190 123.327 121.300 -0.272 0.000 1.435 396 W HA 0.393 5.052 4.660 -0.001 0.000 0.471 396 W C 0.533 176.821 176.519 -0.386 0.000 0.590 396 W CA -0.922 56.144 57.345 -0.465 0.000 2.419 396 W CB -1.001 27.913 29.460 -0.910 0.000 1.251 396 W HN 0.310 nan 8.180 nan 0.000 0.338 397 D N 2.587 123.008 120.400 0.034 0.000 4.755 397 D HA -0.234 4.406 4.640 -0.001 0.000 0.197 397 D C 0.345 176.738 176.300 0.155 0.000 1.031 397 D CA 1.250 55.296 54.000 0.077 0.000 1.058 397 D CB 0.118 40.957 40.800 0.064 0.000 0.992 397 D HN 0.142 nan 8.370 nan 0.000 0.549 398 K N 0.915 121.373 120.400 0.096 0.000 5.375 398 K HA -0.021 4.298 4.320 -0.001 0.000 0.773 398 K C -0.730 175.886 176.600 0.027 0.000 1.137 398 K CA -0.272 56.062 56.287 0.078 0.000 0.925 398 K CB 0.420 32.998 32.500 0.131 0.000 1.570 398 K HN 0.566 nan 8.250 nan 0.000 0.412 399 K N 0.000 120.403 120.400 0.004 0.000 2.780 399 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 399 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 399 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543