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 1ooa_1_B DATA FIRST_RESID 38 DATA SEQUENCE GGPYLQILEQ PKQRGFRFRY VCEGPSHGGL PGASSEKNKK SYPQVKICNY DATA SEQUENCE VGPAKVIVQL VTNGKNIHLH AHSLVGKHCE DGVCTVTAGP KDMVVGFANL DATA SEQUENCE GILHVTKKKV FETLEARMTE ACIRGYNPGL LVHSDLAYLQ AEGGGDRQLT DATA SEQUENCE DREKEIIRQA AVQQTKEMDL SVVRLMFTAF LPDSTGSFTR RLEPVVSDAI DATA SEQUENCE YDSKAPNASN LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEEEE DATA SEQUENCE NGGVWEGFGD FSPTDVHRQF AIVFKTPKYK DVNITKPASV FVQLRRKSDL DATA SEQUENCE ETSEPKPFLY YPE 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 38 G C 0.000 174.927 174.900 0.045 0.000 0.946 38 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 39 G N 0.720 109.558 108.800 0.064 0.000 2.641 39 G HA2 0.614 4.574 3.960 -0.001 0.000 0.239 39 G HA3 0.614 4.574 3.960 -0.001 0.000 0.239 39 G C -2.581 172.425 174.900 0.177 0.000 1.402 39 G CA -0.953 44.206 45.100 0.099 0.000 1.046 39 G HN 0.325 nan 8.290 nan 0.000 0.565 40 P HA 0.275 nan 4.420 nan 0.000 0.266 40 P C -1.268 176.142 177.300 0.183 0.000 1.195 40 P CA 0.468 63.647 63.100 0.132 0.000 0.768 40 P CB 0.300 32.022 31.700 0.037 0.000 0.838 41 Y N 0.435 120.727 120.300 -0.013 0.000 2.655 41 Y HA 0.658 5.208 4.550 -0.001 0.000 0.336 41 Y C -1.758 174.120 175.900 -0.037 0.000 1.154 41 Y CA -1.702 56.378 58.100 -0.033 0.000 1.055 41 Y CB 0.780 39.226 38.460 -0.024 0.000 1.295 41 Y HN 0.186 nan 8.280 nan 0.000 0.465 42 L N 2.678 123.932 121.223 0.052 0.000 2.334 42 L HA 0.605 4.945 4.340 -0.001 0.000 0.275 42 L C -1.153 175.732 176.870 0.024 0.000 1.036 42 L CA -0.417 54.389 54.840 -0.057 0.000 0.807 42 L CB 1.731 43.764 42.059 -0.045 0.000 1.231 42 L HN 1.047 nan 8.230 nan 0.000 0.438 43 Q N 3.643 123.399 119.800 -0.072 0.000 2.305 43 Q HA 0.462 4.801 4.340 -0.001 0.000 0.271 43 Q C -1.456 174.478 176.000 -0.110 0.000 1.046 43 Q CA -0.571 55.221 55.803 -0.017 0.000 0.798 43 Q CB 2.188 30.948 28.738 0.038 0.000 1.286 43 Q HN 0.681 nan 8.270 nan 0.000 0.435 44 I N 5.150 125.658 120.570 -0.104 0.000 2.379 44 I HA -0.020 4.149 4.170 -0.001 0.000 0.290 44 I C 0.447 176.514 176.117 -0.084 0.000 1.063 44 I CA -0.254 60.948 61.300 -0.163 0.000 1.351 44 I CB 0.778 38.712 38.000 -0.110 0.000 1.410 44 I HN 0.723 nan 8.210 nan 0.000 0.505 45 L N 5.351 126.519 121.223 -0.091 0.000 2.162 45 L HA 0.148 4.487 4.340 -0.001 0.000 0.205 45 L C 0.848 177.704 176.870 -0.024 0.000 1.086 45 L CA 1.371 56.183 54.840 -0.046 0.000 0.778 45 L CB -0.375 41.656 42.059 -0.047 0.000 0.928 45 L HN 0.600 nan 8.230 nan 0.000 0.446 46 E N -0.323 119.864 120.200 -0.021 0.000 2.274 46 E HA 0.222 4.571 4.350 -0.001 0.000 0.269 46 E C -0.833 175.783 176.600 0.027 0.000 0.891 46 E CA -0.601 55.803 56.400 0.007 0.000 0.784 46 E CB 0.969 30.679 29.700 0.016 0.000 1.225 46 E HN 0.011 nan 8.360 nan 0.000 0.412 47 Q N 3.825 123.647 119.800 0.036 0.000 2.417 47 Q HA 0.281 4.621 4.340 -0.001 0.000 0.241 47 Q C -2.088 173.952 176.000 0.067 0.000 1.008 47 Q CA -1.624 54.216 55.803 0.061 0.000 0.901 47 Q CB 0.689 29.459 28.738 0.054 0.000 1.259 47 Q HN 0.502 nan 8.270 nan 0.000 0.489 48 P HA 0.063 nan 4.420 nan 0.000 0.274 48 P C -0.516 176.811 177.300 0.046 0.000 1.237 48 P CA -0.392 62.736 63.100 0.047 0.000 0.793 48 P CB 0.663 32.371 31.700 0.013 0.000 0.977 49 K N 1.638 122.062 120.400 0.040 0.000 2.401 49 K HA 0.013 4.333 4.320 -0.001 0.000 0.278 49 K C 1.380 178.041 176.600 0.103 0.000 1.018 49 K CA 0.561 56.889 56.287 0.068 0.000 0.981 49 K CB 0.155 32.698 32.500 0.070 0.000 0.933 49 K HN 0.320 nan 8.250 nan 0.000 0.477 50 Q N 2.525 122.407 119.800 0.137 0.000 2.187 50 Q HA 0.004 4.344 4.340 -0.001 0.000 0.199 50 Q C 0.021 176.193 176.000 0.286 0.000 0.957 50 Q CA 1.202 57.135 55.803 0.217 0.000 0.857 50 Q CB 0.262 29.152 28.738 0.253 0.000 0.929 50 Q HN 0.430 nan 8.270 nan 0.000 0.453 51 R N -1.905 118.720 120.500 0.208 0.000 2.807 51 R HA 0.466 4.806 4.340 -0.001 0.000 0.276 51 R C -0.009 176.399 176.300 0.180 0.000 0.979 51 R CA 0.155 56.370 56.100 0.193 0.000 0.928 51 R CB 1.954 32.324 30.300 0.117 0.000 1.191 51 R HN 0.202 nan 8.270 nan 0.000 0.471 52 G N 0.887 109.794 108.800 0.178 0.000 2.201 52 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.212 52 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.212 52 G C -0.527 174.522 174.900 0.250 0.000 0.994 52 G CA -0.345 44.860 45.100 0.175 0.000 0.644 52 G HN 0.416 nan 8.290 nan 0.000 0.508 53 F N 2.309 122.327 119.950 0.114 0.000 2.399 53 F HA 0.769 5.295 4.527 -0.001 0.000 0.334 53 F C 0.571 176.461 175.800 0.149 0.000 1.097 53 F CA -1.567 56.523 58.000 0.150 0.000 1.076 53 F CB 1.099 40.220 39.000 0.202 0.000 1.162 53 F HN 0.153 nan 8.300 nan 0.000 0.495 54 R N 5.693 125.857 120.500 -0.560 0.000 2.294 54 R HA 0.359 4.699 4.340 -0.001 0.000 0.319 54 R C -1.437 174.640 176.300 -0.373 0.000 0.984 54 R CA -0.562 55.310 56.100 -0.379 0.000 0.861 54 R CB 0.351 30.493 30.300 -0.263 0.000 1.104 54 R HN 0.433 nan 8.270 nan 0.000 0.451 55 F N 3.174 122.956 119.950 -0.280 0.000 2.429 55 F HA 0.356 4.884 4.527 0.000 0.000 0.348 55 F C 0.762 176.434 175.800 -0.213 0.000 1.109 55 F CA -0.474 57.409 58.000 -0.194 0.000 1.232 55 F CB 0.695 39.664 39.000 -0.052 0.000 1.157 55 F HN 0.320 nan 8.300 nan 0.000 0.564 56 R N 2.767 123.239 120.500 -0.048 0.000 2.494 56 R HA 0.313 4.653 4.340 -0.001 0.000 0.305 56 R C -1.046 175.190 176.300 -0.106 0.000 0.959 56 R CA -0.885 55.173 56.100 -0.070 0.000 0.864 56 R CB 1.359 31.640 30.300 -0.032 0.000 1.159 56 R HN 0.479 nan 8.270 nan 0.000 0.446 57 Y N 0.216 120.493 120.300 -0.038 0.000 2.300 57 Y HA -0.005 4.545 4.550 -0.001 0.000 0.328 57 Y C 2.054 177.951 175.900 -0.005 0.000 1.270 57 Y CA -0.305 57.773 58.100 -0.037 0.000 1.352 57 Y CB 0.564 38.974 38.460 -0.083 0.000 1.286 57 Y HN 0.244 nan 8.280 nan 0.000 0.536 58 V N 0.156 120.168 119.914 0.163 0.000 2.287 58 V HA -0.374 3.746 4.120 -0.001 0.000 0.248 58 V C 2.193 178.349 176.094 0.103 0.000 1.053 58 V CA 2.064 64.428 62.300 0.106 0.000 1.027 58 V CB -1.228 30.646 31.823 0.085 0.000 0.646 58 V HN 1.108 nan 8.190 nan 0.000 0.447 59 C N 0.313 119.673 119.300 0.100 0.000 2.466 59 C HA -0.019 4.440 4.460 -0.001 0.000 0.283 59 C C 2.017 177.051 174.990 0.073 0.000 1.472 59 C CA 0.387 59.443 59.018 0.064 0.000 1.765 59 C CB -1.614 26.141 27.740 0.025 0.000 1.724 59 C HN 0.648 nan 8.230 nan 0.000 0.560 60 E N 1.052 121.315 120.200 0.106 0.000 2.489 60 E HA 0.367 4.717 4.350 -0.001 0.000 0.193 60 E C 1.358 178.134 176.600 0.294 0.000 1.057 60 E CA 0.465 56.934 56.400 0.115 0.000 0.866 60 E CB -0.031 29.670 29.700 0.001 0.000 0.916 60 E HN 0.891 nan 8.360 nan 0.000 0.500 61 G N 2.147 111.081 108.800 0.224 0.000 2.756 61 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.678 61 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.678 61 G C -2.891 172.086 174.900 0.128 0.000 1.349 61 G CA -1.013 44.190 45.100 0.172 0.000 0.847 61 G HN -0.029 nan 8.290 nan 0.000 0.548 62 P HA 0.569 nan 4.420 nan 0.000 0.284 62 P C 0.062 177.159 177.300 -0.338 0.000 1.292 62 P CA 0.319 63.350 63.100 -0.115 0.000 0.800 62 P CB 0.510 32.171 31.700 -0.065 0.000 1.188 63 S N -0.022 115.574 115.700 -0.173 0.000 3.231 63 S HA -0.176 4.293 4.470 -0.001 0.000 0.334 63 S C 0.468 174.934 174.600 -0.224 0.000 0.910 63 S CA 0.461 58.576 58.200 -0.142 0.000 1.342 63 S CB -1.831 61.306 63.200 -0.104 0.000 0.950 63 S HN 0.491 nan 8.310 nan 0.000 0.526 64 H N 0.232 119.335 119.070 0.054 0.000 2.549 64 H HA 0.403 4.959 4.556 -0.000 0.000 0.279 64 H C 1.413 176.796 175.328 0.092 0.000 1.018 64 H CA 0.846 56.925 56.048 0.051 0.000 1.175 64 H CB 0.585 30.358 29.762 0.020 0.000 1.485 64 H HN 0.942 nan 8.280 nan 0.000 0.543 65 G N -0.262 108.662 108.800 0.207 0.000 2.528 65 G HA2 0.063 4.023 3.960 -0.001 0.000 0.681 65 G HA3 0.063 4.023 3.960 -0.001 0.000 0.681 65 G C -0.155 174.954 174.900 0.348 0.000 1.340 65 G CA -0.586 44.667 45.100 0.254 0.000 0.855 65 G HN 0.429 nan 8.290 nan 0.000 0.649 66 G N -0.680 108.270 108.800 0.249 0.000 2.425 66 G HA2 0.711 4.670 3.960 -0.001 0.000 0.302 66 G HA3 0.711 4.670 3.960 -0.001 0.000 0.302 66 G C 0.133 175.031 174.900 -0.003 0.000 1.159 66 G CA -0.486 44.694 45.100 0.134 0.000 0.865 66 G HN 1.600 nan 8.290 nan 0.000 0.515 67 L N 2.424 123.436 121.223 -0.351 0.000 2.534 67 L HA 0.307 4.647 4.340 -0.001 0.000 0.271 67 L C -1.922 174.854 176.870 -0.156 0.000 1.178 67 L CA -1.140 53.254 54.840 -0.744 0.000 0.907 67 L CB 0.432 42.141 42.059 -0.583 0.000 1.164 67 L HN 0.201 nan 8.230 nan 0.000 0.482 68 P HA 0.321 nan 4.420 nan 0.000 0.282 68 P C -0.304 177.023 177.300 0.045 0.000 1.249 68 P CA -0.456 62.686 63.100 0.069 0.000 0.806 68 P CB 0.966 32.700 31.700 0.057 0.000 0.984 69 G N 0.851 109.671 108.800 0.033 0.000 2.599 69 G HA2 0.334 4.294 3.960 -0.001 0.000 0.264 69 G HA3 0.334 4.294 3.960 -0.001 0.000 0.264 69 G C 1.035 175.942 174.900 0.011 0.000 1.200 69 G CA -0.118 44.999 45.100 0.028 0.000 0.896 69 G HN 0.477 nan 8.290 nan 0.000 0.536 70 A N -0.116 122.718 122.820 0.023 0.000 2.121 70 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 70 A C 2.228 179.821 177.584 0.014 0.000 1.154 70 A CA 1.866 53.920 52.037 0.028 0.000 0.679 70 A CB -0.058 18.964 19.000 0.037 0.000 0.795 70 A HN 0.469 nan 8.150 nan 0.000 0.458 71 S N -0.821 114.876 115.700 -0.006 0.000 2.523 71 S HA 0.155 4.625 4.470 -0.001 0.000 0.217 71 S C 0.882 175.460 174.600 -0.037 0.000 0.996 71 S CA 0.135 58.327 58.200 -0.015 0.000 0.921 71 S CB -0.026 63.162 63.200 -0.019 0.000 0.829 71 S HN 0.513 nan 8.310 nan 0.000 0.495 72 S N 2.228 117.893 115.700 -0.060 0.000 2.558 72 S HA 0.088 4.558 4.470 -0.001 0.000 0.287 72 S C -0.176 174.396 174.600 -0.046 0.000 1.321 72 S CA 0.370 58.512 58.200 -0.097 0.000 1.048 72 S CB 0.241 63.361 63.200 -0.133 0.000 0.844 72 S HN 0.226 nan 8.310 nan 0.000 0.512 73 E N 1.869 122.038 120.200 -0.051 0.000 2.433 73 E HA 0.268 4.617 4.350 -0.001 0.000 0.273 73 E C 0.236 176.830 176.600 -0.010 0.000 0.950 73 E CA -0.777 55.613 56.400 -0.017 0.000 0.796 73 E CB 1.159 30.851 29.700 -0.014 0.000 1.330 73 E HN 0.699 nan 8.360 nan 0.000 0.455 74 K N 0.537 120.942 120.400 0.009 0.000 2.209 74 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 74 K C 1.160 177.767 176.600 0.011 0.000 1.048 74 K CA 1.568 57.866 56.287 0.019 0.000 0.940 74 K CB 0.158 32.673 32.500 0.026 0.000 0.729 74 K HN 0.216 nan 8.250 nan 0.000 0.451 75 N N 0.004 118.705 118.700 0.002 0.000 2.333 75 N HA 0.027 4.766 4.740 -0.001 0.000 0.183 75 N C -0.451 175.052 175.510 -0.012 0.000 1.030 75 N CA 0.775 53.825 53.050 -0.000 0.000 0.867 75 N CB 0.533 39.020 38.487 -0.000 0.000 1.027 75 N HN -0.072 nan 8.380 nan 0.000 0.435 76 K N 1.338 121.722 120.400 -0.026 0.000 2.356 76 K HA 0.217 4.536 4.320 -0.001 0.000 0.243 76 K C -0.955 175.591 176.600 -0.091 0.000 1.072 76 K CA -0.236 56.024 56.287 -0.046 0.000 1.014 76 K CB 1.160 33.636 32.500 -0.040 0.000 1.523 76 K HN 0.050 nan 8.250 nan 0.000 0.455 77 K N 1.445 121.775 120.400 -0.117 0.000 2.383 77 K HA 0.097 4.417 4.320 -0.001 0.000 0.286 77 K C 0.018 176.318 176.600 -0.499 0.000 1.051 77 K CA 0.127 56.264 56.287 -0.251 0.000 0.974 77 K CB 1.131 33.528 32.500 -0.172 0.000 0.968 77 K HN 0.251 nan 8.250 nan 0.000 0.475 78 S N 2.408 117.758 115.700 -0.583 0.000 2.689 78 S HA 0.681 5.150 4.470 -0.001 0.000 0.306 78 S C -1.466 172.642 174.600 -0.821 0.000 1.104 78 S CA -0.662 57.181 58.200 -0.594 0.000 0.973 78 S CB 0.544 63.604 63.200 -0.233 0.000 1.121 78 S HN 0.402 nan 8.310 nan 0.000 0.523 79 Y N -0.194 120.125 120.300 0.032 0.000 2.677 79 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 79 Y C -2.493 173.456 175.900 0.082 0.000 1.154 79 Y CA -2.244 55.887 58.100 0.051 0.000 1.070 79 Y CB 0.140 38.640 38.460 0.066 0.000 1.294 79 Y HN 0.440 nan 8.280 nan 0.000 0.475 80 P HA 0.034 nan 4.420 nan 0.000 0.265 80 P C -1.138 176.352 177.300 0.317 0.000 1.187 80 P CA 0.197 63.454 63.100 0.262 0.000 0.766 80 P CB 0.386 32.255 31.700 0.282 0.000 0.820 81 Q N 1.696 121.585 119.800 0.149 0.000 2.281 81 Q HA 0.511 4.850 4.340 -0.001 0.000 0.263 81 Q C -1.542 174.407 176.000 -0.086 0.000 0.989 81 Q CA -0.775 55.082 55.803 0.089 0.000 0.852 81 Q CB 1.781 30.548 28.738 0.049 0.000 1.337 81 Q HN 0.302 nan 8.270 nan 0.000 0.418 82 V N 0.172 120.013 119.914 -0.122 0.000 3.113 82 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 82 V C -1.347 174.662 176.094 -0.142 0.000 1.125 82 V CA -0.757 61.396 62.300 -0.246 0.000 1.026 82 V CB 2.123 33.650 31.823 -0.493 0.000 1.080 82 V HN 0.808 nan 8.190 nan 0.000 0.444 83 K N 1.780 122.091 120.400 -0.148 0.000 2.468 83 K HA 0.612 4.931 4.320 -0.001 0.000 0.252 83 K C -1.659 174.846 176.600 -0.160 0.000 0.932 83 K CA -0.845 55.366 56.287 -0.127 0.000 0.794 83 K CB 2.336 34.768 32.500 -0.114 0.000 1.241 83 K HN 0.857 nan 8.250 nan 0.000 0.428 84 I N 4.130 124.621 120.570 -0.132 0.000 2.325 84 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 84 I C -0.237 175.768 176.117 -0.188 0.000 1.019 84 I CA -0.815 60.399 61.300 -0.143 0.000 1.302 84 I CB 1.003 38.988 38.000 -0.025 0.000 1.401 84 I HN 0.542 nan 8.210 nan 0.000 0.485 85 C N 4.264 123.323 119.300 -0.400 0.000 2.399 85 C HA 0.299 4.759 4.460 -0.001 0.000 0.348 85 C C 1.112 175.954 174.990 -0.246 0.000 1.183 85 C CA -0.550 58.206 59.018 -0.437 0.000 2.023 85 C CB 0.671 27.867 27.740 -0.906 0.000 2.361 85 C HN 0.971 nan 8.230 nan 0.000 0.521 86 N N 0.018 118.670 118.700 -0.080 0.000 2.725 86 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 86 N C -1.052 174.534 175.510 0.126 0.000 1.103 86 N CA 0.943 54.020 53.050 0.045 0.000 0.707 86 N CB -0.919 37.643 38.487 0.124 0.000 1.043 86 N HN 0.801 nan 8.380 nan 0.000 0.553 87 Y N -1.115 119.152 120.300 -0.054 0.000 2.465 87 Y HA 0.476 5.026 4.550 -0.001 0.000 0.323 87 Y C -1.871 174.008 175.900 -0.036 0.000 1.191 87 Y CA -0.733 57.348 58.100 -0.031 0.000 1.082 87 Y CB 1.314 39.757 38.460 -0.029 0.000 1.334 87 Y HN -0.197 nan 8.280 nan 0.000 0.449 88 V N 5.701 125.059 119.914 -0.927 0.000 2.524 88 V HA 0.947 5.066 4.120 -0.001 0.000 0.297 88 V C -0.032 175.559 176.094 -0.837 0.000 1.035 88 V CA 0.190 62.106 62.300 -0.640 0.000 0.867 88 V CB 1.032 32.670 31.823 -0.309 0.000 1.004 88 V HN 1.330 nan 8.190 nan 0.000 0.426 89 G N 5.977 114.459 108.800 -0.530 0.000 2.352 89 G HA2 0.328 4.287 3.960 -0.001 0.000 0.283 89 G HA3 0.328 4.287 3.960 -0.001 0.000 0.283 89 G C -3.572 171.405 174.900 0.128 0.000 1.308 89 G CA -0.761 44.219 45.100 -0.201 0.000 0.892 89 G HN 0.482 nan 8.290 nan 0.000 0.504 90 P HA 0.526 nan 4.420 nan 0.000 0.272 90 P C -0.177 177.332 177.300 0.348 0.000 1.223 90 P CA 0.834 64.117 63.100 0.304 0.000 0.784 90 P CB 1.412 33.367 31.700 0.425 0.000 0.923 91 A N 1.150 123.941 122.820 -0.049 0.000 2.599 91 A HA 0.560 4.880 4.320 -0.001 0.000 0.294 91 A C -1.497 175.699 177.584 -0.646 0.000 1.055 91 A CA -0.627 51.221 52.037 -0.315 0.000 0.683 91 A CB 1.129 20.099 19.000 -0.049 0.000 1.278 91 A HN 0.420 nan 8.150 nan 0.000 0.412 92 K N 0.900 120.904 120.400 -0.660 0.000 2.221 92 K HA 0.734 5.053 4.320 -0.001 0.000 0.258 92 K C -1.601 174.973 176.600 -0.044 0.000 0.944 92 K CA -0.500 55.547 56.287 -0.400 0.000 0.823 92 K CB 1.868 34.140 32.500 -0.380 0.000 1.113 92 K HN 0.527 nan 8.250 nan 0.000 0.431 93 V N 6.102 126.021 119.914 0.008 0.000 2.483 93 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 93 V C -0.218 175.974 176.094 0.164 0.000 1.027 93 V CA -0.867 61.492 62.300 0.098 0.000 0.855 93 V CB 1.342 33.242 31.823 0.128 0.000 0.995 93 V HN 0.701 nan 8.190 nan 0.000 0.424 94 I N 2.877 123.545 120.570 0.164 0.000 2.648 94 I HA 0.913 5.083 4.170 -0.001 0.000 0.304 94 I C -0.930 175.195 176.117 0.013 0.000 1.009 94 I CA -0.956 60.410 61.300 0.110 0.000 1.114 94 I CB 2.276 40.344 38.000 0.114 0.000 1.293 94 I HN 0.276 nan 8.210 nan 0.000 0.449 95 V N 4.202 124.062 119.914 -0.090 0.000 2.483 95 V HA 0.472 4.592 4.120 -0.001 0.000 0.297 95 V C -0.354 175.578 176.094 -0.270 0.000 1.027 95 V CA -0.434 61.671 62.300 -0.325 0.000 0.855 95 V CB 1.213 32.712 31.823 -0.541 0.000 0.995 95 V HN 0.844 nan 8.190 nan 0.000 0.424 96 Q N 3.298 122.921 119.800 -0.295 0.000 2.351 96 Q HA 0.703 5.043 4.340 -0.001 0.000 0.273 96 Q C -1.218 174.633 176.000 -0.249 0.000 1.077 96 Q CA -0.847 54.828 55.803 -0.212 0.000 0.843 96 Q CB 3.082 31.730 28.738 -0.150 0.000 1.367 96 Q HN 0.605 nan 8.270 nan 0.000 0.449 97 L N 2.160 123.273 121.223 -0.183 0.000 2.292 97 L HA 0.561 4.901 4.340 -0.001 0.000 0.284 97 L C -0.313 176.486 176.870 -0.117 0.000 1.065 97 L CA -0.726 53.995 54.840 -0.199 0.000 0.806 97 L CB 1.050 42.992 42.059 -0.194 0.000 1.175 97 L HN 0.447 nan 8.230 nan 0.000 0.431 98 V N -0.582 119.249 119.914 -0.139 0.000 3.141 98 V HA 0.680 4.799 4.120 -0.001 0.000 0.312 98 V C 0.132 176.208 176.094 -0.031 0.000 1.157 98 V CA -0.794 61.472 62.300 -0.057 0.000 1.041 98 V CB 1.666 33.438 31.823 -0.086 0.000 1.071 98 V HN 0.777 nan 8.190 nan 0.000 0.441 99 T N -1.109 113.465 114.554 0.032 0.000 2.828 99 T HA 0.249 4.599 4.350 -0.001 0.000 0.290 99 T C 0.447 175.124 174.700 -0.039 0.000 1.019 99 T CA 0.099 62.230 62.100 0.052 0.000 1.031 99 T CB 0.527 69.423 68.868 0.046 0.000 1.001 99 T HN 0.931 nan 8.240 nan 0.000 0.531 100 N N 0.195 118.873 118.700 -0.036 0.000 2.321 100 N HA 0.207 4.947 4.740 -0.001 0.000 0.242 100 N C 0.715 176.203 175.510 -0.037 0.000 1.141 100 N CA -0.507 52.508 53.050 -0.058 0.000 0.864 100 N CB -0.115 38.322 38.487 -0.083 0.000 1.100 100 N HN 0.808 nan 8.380 nan 0.000 0.510 101 G N 0.570 109.343 108.800 -0.046 0.000 2.543 101 G HA2 0.103 4.063 3.960 -0.001 0.000 0.267 101 G HA3 0.103 4.063 3.960 -0.001 0.000 0.267 101 G C 0.974 175.834 174.900 -0.066 0.000 1.406 101 G CA -0.189 44.885 45.100 -0.043 0.000 1.048 101 G HN 0.148 nan 8.290 nan 0.000 0.548 102 K N -0.307 120.054 120.400 -0.066 0.000 2.116 102 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 102 K C 0.432 176.960 176.600 -0.120 0.000 1.052 102 K CA 0.619 56.864 56.287 -0.070 0.000 0.952 102 K CB -0.346 32.125 32.500 -0.048 0.000 0.729 102 K HN 0.431 nan 8.250 nan 0.000 0.446 103 N N 2.063 120.651 118.700 -0.187 0.000 2.546 103 N HA 0.192 4.931 4.740 -0.001 0.000 0.238 103 N C -0.692 174.465 175.510 -0.587 0.000 0.984 103 N CA -0.427 52.418 53.050 -0.342 0.000 0.935 103 N CB 1.069 39.356 38.487 -0.334 0.000 1.122 103 N HN -0.088 nan 8.380 nan 0.000 0.510 104 I N 2.707 123.039 120.570 -0.397 0.000 2.821 104 I HA -0.111 4.059 4.170 -0.001 0.000 0.294 104 I C 0.420 176.278 176.117 -0.433 0.000 1.210 104 I CA 1.194 62.303 61.300 -0.317 0.000 1.430 104 I CB -0.555 37.344 38.000 -0.168 0.000 1.356 104 I HN 0.600 nan 8.210 nan 0.000 0.563 105 H N 4.595 123.632 119.070 -0.054 0.000 2.985 105 H HA 0.460 5.016 4.556 -0.001 0.000 0.360 105 H C -0.571 174.725 175.328 -0.053 0.000 1.221 105 H CA -1.175 54.838 56.048 -0.059 0.000 1.121 105 H CB 1.719 31.439 29.762 -0.071 0.000 1.854 105 H HN 0.347 nan 8.280 nan 0.000 0.551 106 L N 1.564 122.843 121.223 0.093 0.000 2.485 106 L HA 0.059 4.399 4.340 -0.001 0.000 0.275 106 L C 0.279 177.155 176.870 0.010 0.000 1.207 106 L CA 0.383 55.238 54.840 0.024 0.000 0.855 106 L CB 0.034 42.089 42.059 -0.006 0.000 1.114 106 L HN 0.503 nan 8.230 nan 0.000 0.485 107 H N 1.167 120.187 119.070 -0.083 0.000 2.496 107 H HA 0.359 4.915 4.556 -0.001 0.000 0.342 107 H C 0.574 175.849 175.328 -0.088 0.000 1.170 107 H CA 0.199 56.175 56.048 -0.120 0.000 1.274 107 H CB 1.794 31.442 29.762 -0.191 0.000 1.538 107 H HN 0.662 nan 8.280 nan 0.000 0.542 108 A N 2.818 125.451 122.820 -0.312 0.000 2.016 108 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 108 A C 0.574 178.280 177.584 0.203 0.000 1.162 108 A CA 0.455 52.461 52.037 -0.052 0.000 0.662 108 A CB -0.734 18.212 19.000 -0.090 0.000 0.812 108 A HN 0.845 nan 8.150 nan 0.000 0.450 109 H N -0.395 118.839 119.070 0.273 0.000 2.745 109 H HA 0.345 4.901 4.556 -0.001 0.000 0.373 109 H C -0.253 175.066 175.328 -0.016 0.000 1.226 109 H CA 0.011 56.110 56.048 0.086 0.000 1.435 109 H CB 0.521 30.240 29.762 -0.072 0.000 1.461 109 H HN 0.304 nan 8.280 nan 0.000 0.616 110 S N 1.217 116.947 115.700 0.050 0.000 2.513 110 S HA 0.241 4.711 4.470 -0.001 0.000 0.299 110 S C -0.953 173.612 174.600 -0.058 0.000 1.087 110 S CA -0.749 57.445 58.200 -0.010 0.000 1.012 110 S CB 1.805 65.004 63.200 -0.002 0.000 1.044 110 S HN 0.226 nan 8.310 nan 0.000 0.485 111 L N 3.043 124.229 121.223 -0.063 0.000 2.305 111 L HA 0.681 5.021 4.340 -0.001 0.000 0.281 111 L C -0.370 176.483 176.870 -0.028 0.000 1.085 111 L CA 0.069 54.867 54.840 -0.070 0.000 0.813 111 L CB 1.194 43.196 42.059 -0.096 0.000 1.157 111 L HN 0.520 nan 8.230 nan 0.000 0.436 112 V N 4.225 124.134 119.914 -0.009 0.000 3.078 112 V HA 1.001 5.121 4.120 -0.001 0.000 0.311 112 V C 0.151 176.258 176.094 0.023 0.000 1.138 112 V CA 0.543 62.849 62.300 0.010 0.000 1.007 112 V CB 1.706 33.536 31.823 0.012 0.000 1.045 112 V HN 1.030 nan 8.190 nan 0.000 0.432 113 G N 3.201 112.011 108.800 0.017 0.000 2.341 113 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.196 113 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.196 113 G C -0.351 174.546 174.900 -0.006 0.000 1.231 113 G CA -0.096 45.009 45.100 0.007 0.000 1.155 113 G HN 1.029 nan 8.290 nan 0.000 0.529 114 K N 0.960 121.346 120.400 -0.024 0.000 2.440 114 K HA 0.184 4.504 4.320 -0.001 0.000 0.275 114 K C 0.782 177.402 176.600 0.033 0.000 1.082 114 K CA 1.305 57.545 56.287 -0.079 0.000 1.135 114 K CB -0.667 31.793 32.500 -0.065 0.000 0.864 114 K HN 0.911 nan 8.250 nan 0.000 0.479 115 H N -0.004 119.071 119.070 0.009 0.000 3.080 115 H HA -0.201 4.354 4.556 -0.001 0.000 0.254 115 H C -0.562 174.784 175.328 0.032 0.000 1.179 115 H CA 0.763 56.824 56.048 0.020 0.000 1.144 115 H CB -1.872 27.905 29.762 0.026 0.000 1.261 115 H HN 0.514 nan 8.280 nan 0.000 0.333 116 C N 0.695 120.056 119.300 0.103 0.000 2.366 116 C HA 0.649 5.109 4.460 -0.001 0.000 0.345 116 C C 0.644 175.658 174.990 0.040 0.000 1.209 116 C CA -0.321 58.738 59.018 0.067 0.000 2.050 116 C CB 1.566 29.332 27.740 0.043 0.000 2.359 116 C HN 0.576 nan 8.230 nan 0.000 0.527 117 E N 0.819 121.037 120.200 0.031 0.000 2.388 117 E HA 0.180 4.530 4.350 -0.001 0.000 0.289 117 E C -1.239 175.369 176.600 0.013 0.000 0.944 117 E CA -0.329 56.084 56.400 0.022 0.000 0.792 117 E CB 0.935 30.651 29.700 0.027 0.000 1.239 117 E HN 0.789 nan 8.360 nan 0.000 0.412 118 D N 3.091 123.499 120.400 0.013 0.000 2.772 118 D HA -0.208 4.431 4.640 -0.001 0.000 0.233 118 D C 0.692 176.993 176.300 0.002 0.000 1.143 118 D CA 1.739 55.745 54.000 0.011 0.000 0.700 118 D CB -1.234 39.574 40.800 0.013 0.000 1.076 118 D HN 1.015 nan 8.370 nan 0.000 0.430 119 G N -1.977 106.822 108.800 -0.002 0.000 2.189 119 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.267 119 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.267 119 G C 0.332 175.212 174.900 -0.033 0.000 0.975 119 G CA 0.522 45.613 45.100 -0.014 0.000 0.644 119 G HN 0.615 nan 8.290 nan 0.000 0.537 120 V N 0.041 119.939 119.914 -0.027 0.000 2.604 120 V HA 0.621 4.741 4.120 -0.001 0.000 0.305 120 V C 0.450 176.540 176.094 -0.008 0.000 1.043 120 V CA -0.563 61.713 62.300 -0.041 0.000 0.888 120 V CB 1.895 33.686 31.823 -0.053 0.000 0.995 120 V HN 0.584 nan 8.190 nan 0.000 0.429 121 C N 4.090 123.386 119.300 -0.006 0.000 2.295 121 C HA 0.757 5.217 4.460 -0.001 0.000 0.331 121 C C 0.462 175.514 174.990 0.102 0.000 1.280 121 C CA 0.098 59.161 59.018 0.075 0.000 1.746 121 C CB -0.096 27.708 27.740 0.107 0.000 2.328 121 C HN 0.975 nan 8.230 nan 0.000 0.521 122 T N 5.037 119.657 114.554 0.109 0.000 2.812 122 T HA 0.616 4.966 4.350 -0.001 0.000 0.282 122 T C -0.901 173.804 174.700 0.007 0.000 0.990 122 T CA -0.359 61.784 62.100 0.072 0.000 0.960 122 T CB 1.471 70.364 68.868 0.041 0.000 0.948 122 T HN 0.762 nan 8.240 nan 0.000 0.438 123 V N 2.711 122.605 119.914 -0.033 0.000 2.932 123 V HA 0.702 4.822 4.120 -0.001 0.000 0.307 123 V C -0.460 175.533 176.094 -0.169 0.000 1.147 123 V CA -0.532 61.643 62.300 -0.208 0.000 0.951 123 V CB 2.500 34.132 31.823 -0.318 0.000 1.031 123 V HN 0.916 nan 8.190 nan 0.000 0.426 124 T N 5.286 119.721 114.554 -0.198 0.000 2.771 124 T HA 0.668 5.017 4.350 -0.001 0.000 0.291 124 T C 0.081 174.684 174.700 -0.162 0.000 0.954 124 T CA 0.262 62.249 62.100 -0.189 0.000 1.045 124 T CB 0.741 69.531 68.868 -0.129 0.000 0.917 124 T HN 1.377 nan 8.240 nan 0.000 0.484 125 A N 4.723 127.452 122.820 -0.151 0.000 2.410 125 A HA 0.587 4.906 4.320 -0.001 0.000 0.292 125 A C 1.170 178.718 177.584 -0.060 0.000 1.232 125 A CA -0.186 51.790 52.037 -0.102 0.000 0.893 125 A CB -0.601 18.357 19.000 -0.071 0.000 1.131 125 A HN 1.238 nan 8.150 nan 0.000 0.530 126 G N 4.173 112.937 108.800 -0.060 0.000 2.281 126 G HA2 0.113 4.072 3.960 -0.001 0.000 0.236 126 G HA3 0.113 4.072 3.960 -0.001 0.000 0.236 126 G C -0.633 174.261 174.900 -0.010 0.000 1.053 126 G CA -0.026 45.056 45.100 -0.031 0.000 0.874 126 G HN 0.607 nan 8.290 nan 0.000 0.450 127 P HA -0.098 nan 4.420 nan 0.000 0.221 127 P C 1.013 178.297 177.300 -0.027 0.000 1.145 127 P CA 1.410 64.519 63.100 0.015 0.000 0.795 127 P CB 0.306 32.024 31.700 0.030 0.000 0.775 128 K N -1.326 119.056 120.400 -0.030 0.000 2.325 128 K HA 0.079 4.399 4.320 -0.001 0.000 0.203 128 K C 0.841 177.413 176.600 -0.047 0.000 1.128 128 K CA -0.171 56.090 56.287 -0.043 0.000 0.931 128 K CB -0.015 32.465 32.500 -0.033 0.000 1.125 128 K HN -0.066 nan 8.250 nan 0.000 0.487 129 D N 1.592 121.967 120.400 -0.041 0.000 2.338 129 D HA 0.035 4.674 4.640 -0.001 0.000 0.255 129 D C 0.236 176.506 176.300 -0.050 0.000 1.237 129 D CA 0.197 54.169 54.000 -0.046 0.000 0.883 129 D CB 0.868 41.640 40.800 -0.046 0.000 1.087 129 D HN -0.008 nan 8.370 nan 0.000 0.485 130 M N 3.315 122.883 119.600 -0.053 0.000 2.493 130 M HA 0.143 4.622 4.480 -0.001 0.000 0.244 130 M C -0.375 175.888 176.300 -0.062 0.000 1.182 130 M CA -0.248 55.023 55.300 -0.048 0.000 0.981 130 M CB -0.124 32.447 32.600 -0.048 0.000 1.551 130 M HN 0.018 nan 8.290 nan 0.000 0.476 131 V N 1.019 120.891 119.914 -0.070 0.000 2.604 131 V HA 0.687 4.806 4.120 -0.001 0.000 0.305 131 V C -0.271 175.758 176.094 -0.108 0.000 1.043 131 V CA -1.041 61.211 62.300 -0.081 0.000 0.888 131 V CB 2.497 34.279 31.823 -0.068 0.000 0.995 131 V HN 0.162 nan 8.190 nan 0.000 0.429 132 V N 1.391 121.226 119.914 -0.131 0.000 2.709 132 V HA 1.057 5.177 4.120 -0.001 0.000 0.308 132 V C 0.063 175.984 176.094 -0.288 0.000 1.062 132 V CA -0.316 61.835 62.300 -0.248 0.000 0.901 132 V CB 1.475 33.112 31.823 -0.310 0.000 1.003 132 V HN 0.952 nan 8.190 nan 0.000 0.425 133 G N 2.027 110.586 108.800 -0.402 0.000 2.568 133 G HA2 0.801 4.760 3.960 -0.001 0.000 0.313 133 G HA3 0.801 4.760 3.960 -0.001 0.000 0.313 133 G C -1.686 172.862 174.900 -0.586 0.000 1.227 133 G CA -0.808 44.150 45.100 -0.237 0.000 0.979 133 G HN 0.665 nan 8.290 nan 0.000 0.486 134 F N 0.550 120.539 119.950 0.065 0.000 2.771 134 F HA 0.626 5.153 4.527 -0.001 0.000 0.365 134 F C 0.494 176.226 175.800 -0.115 0.000 1.169 134 F CA -0.625 57.385 58.000 0.016 0.000 1.093 134 F CB 1.961 41.004 39.000 0.072 0.000 1.363 134 F HN 0.663 nan 8.300 nan 0.000 0.496 135 A N 2.179 124.870 122.820 -0.214 0.000 2.322 135 A HA 0.597 4.917 4.320 -0.001 0.000 0.327 135 A C 0.552 177.909 177.584 -0.379 0.000 1.134 135 A CA -0.854 50.730 52.037 -0.755 0.000 0.831 135 A CB 0.775 19.075 19.000 -1.168 0.000 1.288 135 A HN 0.907 nan 8.150 nan 0.000 0.472 136 N N -1.513 116.954 118.700 -0.388 0.000 2.738 136 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 136 N C -1.294 174.182 175.510 -0.056 0.000 1.047 136 N CA 0.074 53.037 53.050 -0.146 0.000 0.707 136 N CB -0.882 37.533 38.487 -0.119 0.000 0.937 136 N HN 0.473 nan 8.380 nan 0.000 0.545 137 L N 1.093 122.289 121.223 -0.044 0.000 2.322 137 L HA 0.741 5.080 4.340 -0.001 0.000 0.281 137 L C 0.571 177.481 176.870 0.068 0.000 1.014 137 L CA -0.169 54.675 54.840 0.007 0.000 0.815 137 L CB 1.616 43.675 42.059 -0.001 0.000 1.247 137 L HN 0.178 nan 8.230 nan 0.000 0.421 138 G N 4.499 113.371 108.800 0.120 0.000 2.482 138 G HA2 0.618 4.578 3.960 -0.001 0.000 0.317 138 G HA3 0.618 4.578 3.960 -0.001 0.000 0.317 138 G C -1.074 173.907 174.900 0.135 0.000 1.241 138 G CA -0.515 44.745 45.100 0.266 0.000 0.967 138 G HN 0.484 nan 8.290 nan 0.000 0.482 139 I N 1.716 122.391 120.570 0.176 0.000 2.291 139 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 139 I C -0.407 175.578 176.117 -0.221 0.000 1.050 139 I CA -0.550 60.661 61.300 -0.148 0.000 1.245 139 I CB 1.511 39.216 38.000 -0.492 0.000 1.405 139 I HN 0.145 nan 8.210 nan 0.000 0.478 140 L N 7.659 128.768 121.223 -0.190 0.000 2.342 140 L HA 0.177 4.516 4.340 -0.001 0.000 0.285 140 L C 0.299 176.935 176.870 -0.391 0.000 1.095 140 L CA 0.017 54.743 54.840 -0.190 0.000 0.843 140 L CB -0.196 41.811 42.059 -0.087 0.000 1.201 140 L HN 0.421 nan 8.230 nan 0.000 0.445 141 H N 4.930 123.593 119.070 -0.678 0.000 3.015 141 H HA 0.209 4.765 4.556 -0.001 0.000 0.268 141 H C -0.288 174.587 175.328 -0.755 0.000 1.113 141 H CA -0.253 55.121 56.048 -1.125 0.000 1.479 141 H CB 0.420 29.487 29.762 -1.159 0.000 1.493 141 H HN 0.490 nan 8.280 nan 0.000 0.486 142 V N 3.213 123.011 119.914 -0.193 0.000 3.319 142 V HA 0.298 4.418 4.120 -0.001 0.000 0.303 142 V C 0.806 177.092 176.094 0.320 0.000 1.094 142 V CA -0.405 61.968 62.300 0.122 0.000 1.106 142 V CB 0.602 32.529 31.823 0.173 0.000 1.099 142 V HN 0.810 nan 8.190 nan 0.000 0.476 143 T N -0.727 113.996 114.554 0.282 0.000 2.882 143 T HA 0.285 4.634 4.350 -0.001 0.000 0.287 143 T C 0.714 175.553 174.700 0.233 0.000 1.014 143 T CA -0.141 62.126 62.100 0.279 0.000 1.049 143 T CB 1.057 70.025 68.868 0.167 0.000 1.001 143 T HN 0.886 nan 8.240 nan 0.000 0.525 144 K N 0.460 120.984 120.400 0.207 0.000 2.442 144 K HA -0.056 4.263 4.320 -0.001 0.000 0.198 144 K C 1.810 178.488 176.600 0.129 0.000 1.044 144 K CA 0.926 57.315 56.287 0.171 0.000 0.948 144 K CB -0.033 32.552 32.500 0.141 0.000 0.762 144 K HN 0.587 nan 8.250 nan 0.000 0.472 145 K N -0.105 120.363 120.400 0.113 0.000 2.186 145 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 145 K C 1.251 177.913 176.600 0.104 0.000 1.052 145 K CA 0.850 57.190 56.287 0.089 0.000 0.965 145 K CB 0.215 32.753 32.500 0.064 0.000 0.746 145 K HN -0.020 nan 8.250 nan 0.000 0.457 146 K N 0.946 121.418 120.400 0.119 0.000 2.410 146 K HA 0.105 4.425 4.320 -0.001 0.000 0.200 146 K C 1.324 178.004 176.600 0.133 0.000 1.023 146 K CA -0.157 56.203 56.287 0.122 0.000 1.149 146 K CB 0.667 33.231 32.500 0.106 0.000 0.859 146 K HN -0.105 nan 8.250 nan 0.000 0.514 147 V N 0.785 120.783 119.914 0.140 0.000 2.261 147 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 147 V C 1.838 177.985 176.094 0.089 0.000 1.047 147 V CA 1.782 64.144 62.300 0.103 0.000 1.015 147 V CB -0.468 31.408 31.823 0.089 0.000 0.642 147 V HN 0.319 nan 8.190 nan 0.000 0.446 148 F N 1.858 121.816 119.950 0.012 0.000 2.043 148 F HA -0.271 4.255 4.527 -0.001 0.000 0.297 148 F C 2.699 178.501 175.800 0.004 0.000 1.121 148 F CA 2.444 60.445 58.000 0.002 0.000 1.199 148 F CB -0.573 38.430 39.000 0.006 0.000 0.968 148 F HN 0.428 nan 8.300 nan 0.000 0.478 149 E N -1.337 119.098 120.200 0.391 0.000 2.085 149 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 149 E C 1.957 178.610 176.600 0.088 0.000 0.994 149 E CA 1.889 58.442 56.400 0.255 0.000 0.801 149 E CB -1.059 28.755 29.700 0.190 0.000 0.743 149 E HN 0.376 nan 8.360 nan 0.000 0.453 150 T N 1.851 116.444 114.554 0.064 0.000 2.777 150 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 150 T C 1.866 176.550 174.700 -0.026 0.000 1.040 150 T CA 1.011 63.128 62.100 0.028 0.000 1.141 150 T CB -0.244 68.652 68.868 0.046 0.000 0.868 150 T HN 0.164 nan 8.240 nan 0.000 0.444 151 L N 0.791 121.964 121.223 -0.083 0.000 1.976 151 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 151 L C 2.693 179.459 176.870 -0.173 0.000 1.071 151 L CA 1.796 56.546 54.840 -0.149 0.000 0.746 151 L CB -0.304 41.619 42.059 -0.227 0.000 0.890 151 L HN 0.267 nan 8.230 nan 0.000 0.432 152 E N -0.449 119.594 120.200 -0.262 0.000 2.338 152 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 152 E C 1.918 178.468 176.600 -0.083 0.000 1.007 152 E CA 0.723 56.993 56.400 -0.218 0.000 0.849 152 E CB 0.096 29.612 29.700 -0.306 0.000 0.774 152 E HN 0.634 nan 8.360 nan 0.000 0.506 153 A N 1.575 124.368 122.820 -0.045 0.000 1.835 153 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 153 A C 2.151 179.733 177.584 -0.004 0.000 1.199 153 A CA 1.565 53.601 52.037 -0.002 0.000 0.615 153 A CB -0.402 18.607 19.000 0.016 0.000 0.838 153 A HN 0.184 nan 8.150 nan 0.000 0.444 154 R N -1.372 119.122 120.500 -0.011 0.000 2.061 154 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 154 R C 2.427 178.727 176.300 0.001 0.000 1.140 154 R CA 1.462 57.564 56.100 0.005 0.000 0.940 154 R CB -0.562 29.737 30.300 -0.003 0.000 0.839 154 R HN 0.632 nan 8.270 nan 0.000 0.429 155 M N 0.730 120.308 119.600 -0.036 0.000 2.124 155 M HA -0.270 4.210 4.480 -0.001 0.000 0.253 155 M C 1.563 177.846 176.300 -0.030 0.000 1.077 155 M CA 2.128 57.399 55.300 -0.048 0.000 1.085 155 M CB -0.239 32.297 32.600 -0.106 0.000 1.320 155 M HN 0.141 nan 8.290 nan 0.000 0.404 156 T N -0.387 114.149 114.554 -0.029 0.000 2.942 156 T HA -0.137 4.213 4.350 -0.001 0.000 0.265 156 T C 1.527 176.222 174.700 -0.007 0.000 1.062 156 T CA 1.430 63.517 62.100 -0.020 0.000 1.139 156 T CB -0.233 68.626 68.868 -0.014 0.000 0.883 156 T HN 0.571 nan 8.240 nan 0.000 0.468 157 E N 1.193 121.403 120.200 0.016 0.000 2.118 157 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 157 E C 2.291 178.922 176.600 0.053 0.000 0.992 157 E CA 1.133 57.557 56.400 0.040 0.000 0.804 157 E CB -0.172 29.573 29.700 0.075 0.000 0.741 157 E HN 0.467 nan 8.360 nan 0.000 0.458 158 A N 1.045 123.924 122.820 0.098 0.000 1.835 158 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 158 A C 2.607 180.168 177.584 -0.039 0.000 1.199 158 A CA 1.515 53.643 52.037 0.152 0.000 0.615 158 A CB -1.275 17.821 19.000 0.160 0.000 0.838 158 A HN 0.566 nan 8.150 nan 0.000 0.444 159 C N -0.447 118.829 119.300 -0.041 0.000 2.369 159 C HA -0.245 4.215 4.460 -0.001 0.000 0.273 159 C C 2.571 177.490 174.990 -0.118 0.000 1.172 159 C CA 1.401 60.366 59.018 -0.087 0.000 1.791 159 C CB -1.566 26.128 27.740 -0.078 0.000 2.086 159 C HN 0.616 nan 8.230 nan 0.000 0.459 160 I N -0.312 120.191 120.570 -0.112 0.000 2.315 160 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 160 I C 2.264 178.263 176.117 -0.196 0.000 1.117 160 I CA 1.473 62.702 61.300 -0.119 0.000 1.404 160 I CB -0.476 37.473 38.000 -0.084 0.000 1.071 160 I HN 0.394 nan 8.210 nan 0.000 0.419 161 R N 0.848 121.137 120.500 -0.351 0.000 2.356 161 R HA 0.178 4.518 4.340 -0.001 0.000 0.234 161 R C 1.275 177.223 176.300 -0.588 0.000 0.929 161 R CA 0.470 56.205 56.100 -0.608 0.000 1.084 161 R CB 0.153 29.736 30.300 -1.194 0.000 1.105 161 R HN 0.404 nan 8.270 nan 0.000 0.515 162 G N 1.283 109.897 108.800 -0.311 0.000 2.309 162 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.286 162 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.286 162 G C 0.384 175.246 174.900 -0.064 0.000 1.002 162 G CA 0.781 45.787 45.100 -0.156 0.000 0.786 162 G HN 0.315 nan 8.290 nan 0.000 0.511 163 Y N -0.412 119.895 120.300 0.012 0.000 2.006 163 Y HA -0.058 4.492 4.550 -0.001 0.000 0.266 163 Y C 1.965 177.894 175.900 0.048 0.000 1.133 163 Y CA 1.667 59.794 58.100 0.044 0.000 1.098 163 Y CB -0.179 38.305 38.460 0.041 0.000 0.969 163 Y HN 0.478 nan 8.280 nan 0.000 0.482 164 N N -1.162 117.661 118.700 0.205 0.000 2.884 164 N HA 0.136 4.876 4.740 -0.001 0.000 0.211 164 N C -2.655 172.892 175.510 0.061 0.000 1.442 164 N CA -0.573 52.543 53.050 0.109 0.000 0.757 164 N CB 0.864 39.413 38.487 0.104 0.000 1.461 164 N HN -0.118 nan 8.380 nan 0.000 0.557 165 P HA -0.057 nan 4.420 nan 0.000 0.214 165 P C 1.427 178.730 177.300 0.004 0.000 1.163 165 P CA 1.193 64.281 63.100 -0.020 0.000 0.883 165 P CB 0.165 31.801 31.700 -0.107 0.000 0.788 166 G N -1.287 107.514 108.800 0.002 0.000 2.598 166 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.215 166 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.215 166 G C 1.333 176.253 174.900 0.034 0.000 1.131 166 G CA 0.139 45.255 45.100 0.026 0.000 0.785 166 G HN 0.219 nan 8.290 nan 0.000 0.539 167 L N -0.807 120.439 121.223 0.037 0.000 2.276 167 L HA 0.401 4.741 4.340 -0.001 0.000 0.194 167 L C 1.805 178.717 176.870 0.070 0.000 1.099 167 L CA 0.392 55.251 54.840 0.031 0.000 0.800 167 L CB 0.181 42.251 42.059 0.019 0.000 0.994 167 L HN 0.087 nan 8.230 nan 0.000 0.475 168 L N -0.440 120.832 121.223 0.081 0.000 2.728 168 L HA 0.138 4.478 4.340 -0.001 0.000 0.235 168 L C 0.551 177.490 176.870 0.114 0.000 1.197 168 L CA -0.387 54.526 54.840 0.122 0.000 0.992 168 L CB 0.710 42.804 42.059 0.059 0.000 1.263 168 L HN 0.130 nan 8.230 nan 0.000 0.484 169 V N -2.724 117.243 119.914 0.089 0.000 4.763 169 V HA 0.308 4.427 4.120 -0.001 0.000 0.146 169 V C -0.404 175.673 176.094 -0.028 0.000 1.198 169 V CA -0.292 61.996 62.300 -0.021 0.000 1.220 169 V CB 0.971 32.792 31.823 -0.003 0.000 1.571 169 V HN 0.232 nan 8.190 nan 0.000 0.595 170 H N -0.902 118.147 119.070 -0.035 0.000 3.037 170 H HA 0.450 5.005 4.556 -0.000 0.000 0.355 170 H C 0.450 175.783 175.328 0.008 0.000 1.263 170 H CA 0.348 56.387 56.048 -0.015 0.000 1.129 170 H CB 2.358 32.092 29.762 -0.047 0.000 1.861 170 H HN 0.152 nan 8.280 nan 0.000 0.546 171 S N 0.934 116.726 115.700 0.154 0.000 2.380 171 S HA -0.192 4.278 4.470 -0.001 0.000 0.213 171 S C 0.622 175.360 174.600 0.231 0.000 1.037 171 S CA 1.685 59.990 58.200 0.175 0.000 1.034 171 S CB -0.477 62.789 63.200 0.111 0.000 1.022 171 S HN 0.778 nan 8.310 nan 0.000 0.418 172 D N 0.986 121.568 120.400 0.302 0.000 2.801 172 D HA 0.111 4.750 4.640 -0.001 0.000 0.249 172 D C 0.228 176.618 176.300 0.150 0.000 1.273 172 D CA 0.164 54.275 54.000 0.186 0.000 0.953 172 D CB -0.212 40.662 40.800 0.124 0.000 1.134 172 D HN 0.212 nan 8.370 nan 0.000 0.449 173 L N -1.431 119.826 121.223 0.058 0.000 3.635 173 L HA 0.424 4.764 4.340 -0.001 0.000 0.338 173 L C 1.036 177.704 176.870 -0.336 0.000 1.275 173 L CA 0.029 54.746 54.840 -0.205 0.000 1.092 173 L CB 0.293 42.287 42.059 -0.108 0.000 1.465 173 L HN 0.106 nan 8.230 nan 0.000 0.625 174 A N -0.462 122.286 122.820 -0.121 0.000 2.476 174 A HA 0.154 4.474 4.320 -0.001 0.000 0.263 174 A C 0.701 178.266 177.584 -0.032 0.000 1.342 174 A CA 0.245 52.237 52.037 -0.074 0.000 0.926 174 A CB -1.050 17.960 19.000 0.017 0.000 1.019 174 A HN 0.569 nan 8.150 nan 0.000 0.515 175 Y N -2.846 117.469 120.300 0.026 0.000 2.468 175 Y HA 0.611 5.161 4.550 -0.001 0.000 0.268 175 Y C -0.326 175.581 175.900 0.013 0.000 1.177 175 Y CA -1.299 56.811 58.100 0.018 0.000 1.265 175 Y CB -0.472 37.995 38.460 0.013 0.000 1.103 175 Y HN 0.055 nan 8.280 nan 0.000 0.522 176 L N 2.129 123.271 121.223 -0.134 0.000 2.435 176 L HA 0.360 4.700 4.340 -0.001 0.000 0.253 176 L C -0.107 176.741 176.870 -0.037 0.000 1.087 176 L CA -0.635 54.166 54.840 -0.064 0.000 0.950 176 L CB 0.532 42.491 42.059 -0.167 0.000 1.304 176 L HN 0.068 nan 8.230 nan 0.000 0.453 177 Q N 1.400 121.208 119.800 0.013 0.000 2.584 177 Q HA 0.529 4.869 4.340 -0.001 0.000 0.218 177 Q C 0.221 176.232 176.000 0.019 0.000 1.079 177 Q CA -0.026 55.793 55.803 0.027 0.000 1.008 177 Q CB 1.047 29.812 28.738 0.044 0.000 1.267 177 Q HN 0.617 nan 8.270 nan 0.000 0.586 178 A N 0.732 123.584 122.820 0.053 0.000 2.310 178 A HA 0.394 4.713 4.320 -0.001 0.000 0.299 178 A C -0.438 177.177 177.584 0.052 0.000 1.147 178 A CA -0.283 51.789 52.037 0.058 0.000 0.818 178 A CB 0.404 19.501 19.000 0.161 0.000 1.096 178 A HN 0.706 nan 8.150 nan 0.000 0.495 179 E N 1.304 121.516 120.200 0.019 0.000 4.139 179 E HA 0.386 4.736 4.350 -0.001 0.000 0.227 179 E C 0.537 177.139 176.600 0.003 0.000 1.187 179 E CA 0.203 56.613 56.400 0.017 0.000 1.324 179 E CB 0.582 30.284 29.700 0.003 0.000 1.207 179 E HN 1.411 nan 8.360 nan 0.000 0.422 180 G N 0.593 109.403 108.800 0.018 0.000 2.184 180 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.264 180 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.264 180 G C 0.844 175.738 174.900 -0.010 0.000 0.975 180 G CA 0.247 45.346 45.100 -0.002 0.000 0.642 180 G HN 1.043 nan 8.290 nan 0.000 0.536 181 G N -1.059 107.707 108.800 -0.057 0.000 3.298 181 G HA2 0.377 4.336 3.960 -0.001 0.000 0.260 181 G HA3 0.377 4.336 3.960 -0.001 0.000 0.260 181 G C 1.293 176.103 174.900 -0.151 0.000 1.681 181 G CA 1.993 46.984 45.100 -0.181 0.000 1.094 181 G HN 2.685 nan 8.290 nan 0.000 0.575 182 G N 0.040 108.783 108.800 -0.095 0.000 2.779 182 G HA2 0.168 4.128 3.960 -0.001 0.000 0.284 182 G HA3 0.168 4.128 3.960 -0.001 0.000 0.284 182 G C -0.003 174.849 174.900 -0.079 0.000 1.326 182 G CA 1.577 46.636 45.100 -0.069 0.000 0.983 182 G HN 2.014 nan 8.290 nan 0.000 0.555 183 D N -2.877 117.475 120.400 -0.080 0.000 2.879 183 D HA 0.723 5.362 4.640 -0.001 0.000 0.346 183 D C 0.692 176.956 176.300 -0.061 0.000 1.390 183 D CA 0.073 54.031 54.000 -0.070 0.000 0.838 183 D CB 0.874 41.649 40.800 -0.042 0.000 1.416 183 D HN 0.574 nan 8.370 nan 0.000 0.493 184 R N -0.163 120.310 120.500 -0.044 0.000 2.535 184 R HA 0.100 4.440 4.340 -0.001 0.000 0.050 184 R C -1.262 175.029 176.300 -0.014 0.000 0.816 184 R CA 0.540 56.623 56.100 -0.028 0.000 2.949 184 R CB 0.186 30.465 30.300 -0.035 0.000 1.256 184 R HN 0.493 nan 8.270 nan 0.000 0.520 185 Q N 1.858 121.648 119.800 -0.016 0.000 2.698 185 Q HA -0.118 4.221 4.340 -0.001 0.000 0.196 185 Q C -1.722 174.280 176.000 0.003 0.000 1.408 185 Q CA 0.083 55.882 55.803 -0.006 0.000 0.519 185 Q CB -0.192 28.544 28.738 -0.002 0.000 0.672 185 Q HN 0.119 nan 8.270 nan 0.000 0.319 186 L N 3.510 124.735 121.223 0.002 0.000 2.453 186 L HA 0.508 4.848 4.340 -0.001 0.000 0.261 186 L C 1.434 178.315 176.870 0.019 0.000 1.179 186 L CA 0.911 55.758 54.840 0.012 0.000 0.813 186 L CB 0.865 42.925 42.059 0.002 0.000 1.110 186 L HN 0.811 nan 8.230 nan 0.000 0.466 187 T N -3.023 111.550 114.554 0.032 0.000 2.810 187 T HA 0.229 4.578 4.350 -0.001 0.000 0.277 187 T C 0.693 175.406 174.700 0.021 0.000 0.973 187 T CA -0.634 61.483 62.100 0.027 0.000 0.949 187 T CB 0.697 69.586 68.868 0.035 0.000 1.075 187 T HN 0.494 nan 8.240 nan 0.000 0.537 188 D N -0.537 119.872 120.400 0.016 0.000 2.224 188 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 188 D C 2.062 178.369 176.300 0.012 0.000 0.965 188 D CA 0.779 54.786 54.000 0.012 0.000 0.852 188 D CB -0.160 40.645 40.800 0.008 0.000 0.947 188 D HN 0.607 nan 8.370 nan 0.000 0.494 189 R N 1.050 121.559 120.500 0.016 0.000 2.115 189 R HA -0.067 4.273 4.340 -0.001 0.000 0.226 189 R C 1.743 178.053 176.300 0.017 0.000 1.100 189 R CA 0.946 57.054 56.100 0.014 0.000 0.980 189 R CB 0.220 30.531 30.300 0.019 0.000 0.875 189 R HN 0.137 nan 8.270 nan 0.000 0.445 190 E N 0.332 120.552 120.200 0.034 0.000 2.076 190 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 190 E C 1.854 178.450 176.600 -0.006 0.000 0.979 190 E CA 1.050 57.464 56.400 0.023 0.000 0.807 190 E CB 0.080 29.806 29.700 0.043 0.000 0.761 190 E HN 0.288 nan 8.360 nan 0.000 0.454 191 K N 0.773 121.175 120.400 0.002 0.000 2.152 191 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 191 K C 2.125 178.725 176.600 0.001 0.000 1.048 191 K CA 1.282 57.570 56.287 0.002 0.000 0.933 191 K CB 0.005 32.512 32.500 0.010 0.000 0.721 191 K HN -0.034 nan 8.250 nan 0.000 0.447 192 E N 1.405 121.604 120.200 -0.002 0.000 2.072 192 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 192 E C 1.688 178.272 176.600 -0.027 0.000 0.982 192 E CA 1.011 57.408 56.400 -0.004 0.000 0.803 192 E CB -0.069 29.627 29.700 -0.005 0.000 0.755 192 E HN 0.230 nan 8.360 nan 0.000 0.453 193 I N 0.244 120.779 120.570 -0.057 0.000 2.315 193 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 193 I C 2.167 178.229 176.117 -0.093 0.000 1.117 193 I CA 0.892 62.117 61.300 -0.125 0.000 1.404 193 I CB -0.247 37.647 38.000 -0.177 0.000 1.071 193 I HN 0.149 nan 8.210 nan 0.000 0.419 194 I N 0.418 120.952 120.570 -0.059 0.000 2.226 194 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 194 I C 2.788 178.872 176.117 -0.054 0.000 1.100 194 I CA 1.231 62.499 61.300 -0.054 0.000 1.374 194 I CB -0.429 37.545 38.000 -0.043 0.000 1.057 194 I HN 0.211 nan 8.210 nan 0.000 0.413 195 R N 1.160 121.652 120.500 -0.014 0.000 2.061 195 R HA -0.203 4.137 4.340 -0.001 0.000 0.230 195 R C 2.303 178.628 176.300 0.043 0.000 1.140 195 R CA 1.735 57.859 56.100 0.041 0.000 0.940 195 R CB -0.291 30.056 30.300 0.079 0.000 0.839 195 R HN 0.355 nan 8.270 nan 0.000 0.429 196 Q N -0.293 119.523 119.800 0.026 0.000 2.181 196 Q HA -0.158 4.182 4.340 -0.001 0.000 0.205 196 Q C 2.059 178.071 176.000 0.020 0.000 0.980 196 Q CA 1.722 57.545 55.803 0.033 0.000 0.862 196 Q CB -0.095 28.649 28.738 0.010 0.000 0.905 196 Q HN 0.506 nan 8.270 nan 0.000 0.429 197 A N 0.794 123.611 122.820 -0.005 0.000 1.897 197 A HA 0.018 4.338 4.320 -0.001 0.000 0.215 197 A C 2.267 179.776 177.584 -0.126 0.000 1.181 197 A CA 1.230 53.257 52.037 -0.016 0.000 0.620 197 A CB -0.594 18.425 19.000 0.031 0.000 0.821 197 A HN 0.373 nan 8.150 nan 0.000 0.443 198 A N -0.487 122.218 122.820 -0.193 0.000 1.969 198 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 198 A C 2.183 179.546 177.584 -0.369 0.000 1.169 198 A CA 1.657 53.460 52.037 -0.391 0.000 0.635 198 A CB -0.714 17.908 19.000 -0.631 0.000 0.810 198 A HN 0.316 nan 8.150 nan 0.000 0.445 199 V N -0.300 119.558 119.914 -0.093 0.000 2.229 199 V HA -0.298 3.822 4.120 -0.001 0.000 0.243 199 V C 2.689 178.824 176.094 0.069 0.000 1.042 199 V CA 2.227 64.627 62.300 0.166 0.000 1.000 199 V CB -0.850 31.110 31.823 0.228 0.000 0.637 199 V HN 0.744 nan 8.190 nan 0.000 0.446 200 Q N -0.573 119.245 119.800 0.029 0.000 2.135 200 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 200 Q C 2.279 178.272 176.000 -0.012 0.000 0.981 200 Q CA 1.875 57.689 55.803 0.019 0.000 0.856 200 Q CB -0.076 28.674 28.738 0.021 0.000 0.902 200 Q HN 0.670 nan 8.270 nan 0.000 0.425 201 Q N -1.158 118.601 119.800 -0.069 0.000 2.297 201 Q HA -0.075 4.265 4.340 -0.001 0.000 0.204 201 Q C 1.628 177.581 176.000 -0.079 0.000 0.962 201 Q CA 1.429 57.175 55.803 -0.095 0.000 0.879 201 Q CB 0.391 29.013 28.738 -0.193 0.000 0.947 201 Q HN 0.369 nan 8.270 nan 0.000 0.462 202 T N 1.111 115.632 114.554 -0.056 0.000 2.937 202 T HA -0.077 4.273 4.350 -0.001 0.000 0.260 202 T C 1.236 175.953 174.700 0.029 0.000 1.051 202 T CA 1.045 63.138 62.100 -0.012 0.000 1.141 202 T CB 0.012 68.922 68.868 0.071 0.000 0.879 202 T HN 0.341 nan 8.240 nan 0.000 0.459 203 K N 1.506 121.933 120.400 0.045 0.000 2.551 203 K HA 0.247 4.567 4.320 -0.001 0.000 0.204 203 K C 1.223 177.843 176.600 0.032 0.000 1.033 203 K CA 0.369 56.685 56.287 0.047 0.000 1.187 203 K CB 0.218 32.751 32.500 0.055 0.000 0.900 203 K HN 0.339 nan 8.250 nan 0.000 0.499 204 E N 0.375 120.585 120.200 0.018 0.000 2.653 204 E HA 0.120 4.470 4.350 -0.001 0.000 0.218 204 E C -0.247 176.357 176.600 0.007 0.000 0.911 204 E CA -0.288 56.123 56.400 0.017 0.000 1.355 204 E CB 0.417 30.129 29.700 0.019 0.000 1.314 204 E HN 0.366 nan 8.360 nan 0.000 0.686 205 M N 2.236 121.825 119.600 -0.019 0.000 2.200 205 M HA 0.104 4.584 4.480 -0.001 0.000 0.355 205 M C -0.768 175.523 176.300 -0.015 0.000 1.283 205 M CA -0.010 55.255 55.300 -0.057 0.000 1.124 205 M CB 0.951 33.450 32.600 -0.169 0.000 1.625 205 M HN -0.127 nan 8.290 nan 0.000 0.463 206 D N 5.351 125.761 120.400 0.016 0.000 2.359 206 D HA 0.116 4.755 4.640 -0.001 0.000 0.230 206 D C 0.577 176.936 176.300 0.098 0.000 1.118 206 D CA -0.387 53.651 54.000 0.064 0.000 0.844 206 D CB 0.920 41.761 40.800 0.068 0.000 1.059 206 D HN 0.587 nan 8.370 nan 0.000 0.493 207 L N 2.888 124.178 121.223 0.112 0.000 2.551 207 L HA -0.009 4.330 4.340 -0.001 0.000 0.228 207 L C 1.810 178.766 176.870 0.143 0.000 1.153 207 L CA 0.697 55.618 54.840 0.135 0.000 0.851 207 L CB -1.090 41.169 42.059 0.332 0.000 0.959 207 L HN 0.305 nan 8.230 nan 0.000 0.451 208 S N -1.374 114.404 115.700 0.129 0.000 2.556 208 S HA 0.187 4.657 4.470 -0.001 0.000 0.216 208 S C 0.592 175.194 174.600 0.002 0.000 0.970 208 S CA -0.092 58.136 58.200 0.047 0.000 0.912 208 S CB 0.661 63.894 63.200 0.055 0.000 0.790 208 S HN 0.084 nan 8.310 nan 0.000 0.504 209 V N 1.029 120.966 119.914 0.038 0.000 2.709 209 V HA 0.692 4.812 4.120 -0.001 0.000 0.308 209 V C -0.518 175.477 176.094 -0.165 0.000 1.062 209 V CA -0.649 61.592 62.300 -0.098 0.000 0.901 209 V CB 1.915 33.635 31.823 -0.171 0.000 1.003 209 V HN -0.009 nan 8.190 nan 0.000 0.425 210 V N 4.391 124.174 119.914 -0.219 0.000 3.188 210 V HA 0.718 4.838 4.120 -0.001 0.000 0.305 210 V C -1.033 174.895 176.094 -0.277 0.000 1.232 210 V CA -0.661 61.411 62.300 -0.380 0.000 1.043 210 V CB 2.895 34.375 31.823 -0.573 0.000 1.068 210 V HN 0.959 nan 8.190 nan 0.000 0.439 211 R N 2.898 123.239 120.500 -0.265 0.000 2.795 211 R HA 0.680 5.020 4.340 -0.001 0.000 0.275 211 R C -1.650 174.493 176.300 -0.263 0.000 0.981 211 R CA -0.843 55.127 56.100 -0.217 0.000 0.917 211 R CB 2.236 32.438 30.300 -0.164 0.000 1.202 211 R HN 0.516 nan 8.270 nan 0.000 0.469 212 L N 2.385 123.429 121.223 -0.298 0.000 2.307 212 L HA 0.539 4.879 4.340 -0.001 0.000 0.282 212 L C -0.178 176.361 176.870 -0.552 0.000 1.051 212 L CA -0.389 54.148 54.840 -0.505 0.000 0.804 212 L CB 1.428 43.088 42.059 -0.665 0.000 1.197 212 L HN 0.456 nan 8.230 nan 0.000 0.431 213 M N 3.679 122.922 119.600 -0.596 0.000 2.190 213 M HA 0.488 4.967 4.480 -0.001 0.000 0.312 213 M C -1.638 174.366 176.300 -0.493 0.000 0.990 213 M CA -0.370 54.686 55.300 -0.408 0.000 0.927 213 M CB 1.200 33.669 32.600 -0.219 0.000 1.571 213 M HN 0.285 nan 8.290 nan 0.000 0.427 214 F N 2.458 122.323 119.950 -0.142 0.000 2.420 214 F HA 0.522 5.048 4.527 -0.001 0.000 0.342 214 F C 0.188 175.905 175.800 -0.139 0.000 1.113 214 F CA -0.456 57.456 58.000 -0.146 0.000 1.059 214 F CB 1.852 40.773 39.000 -0.133 0.000 1.128 214 F HN 0.376 nan 8.300 nan 0.000 0.475 215 T N 2.702 117.260 114.554 0.007 0.000 2.840 215 T HA 0.698 5.047 4.350 -0.001 0.000 0.287 215 T C -0.537 173.980 174.700 -0.304 0.000 0.991 215 T CA -0.664 61.323 62.100 -0.189 0.000 0.964 215 T CB 1.403 70.125 68.868 -0.243 0.000 0.954 215 T HN 0.707 nan 8.240 nan 0.000 0.438 216 A N 3.074 125.657 122.820 -0.396 0.000 2.312 216 A HA 0.903 5.223 4.320 -0.001 0.000 0.328 216 A C -1.148 176.075 177.584 -0.603 0.000 1.158 216 A CA -0.558 51.274 52.037 -0.342 0.000 0.821 216 A CB 0.479 19.362 19.000 -0.195 0.000 1.170 216 A HN 0.714 nan 8.150 nan 0.000 0.490 217 F N 0.969 120.870 119.950 -0.082 0.000 2.529 217 F HA 0.548 5.074 4.527 -0.001 0.000 0.320 217 F C -0.142 175.637 175.800 -0.036 0.000 1.118 217 F CA -0.403 57.580 58.000 -0.028 0.000 0.915 217 F CB 1.923 40.950 39.000 0.045 0.000 1.161 217 F HN 0.355 nan 8.300 nan 0.000 0.445 218 L N 4.959 126.268 121.223 0.144 0.000 2.325 218 L HA 0.538 4.878 4.340 -0.001 0.000 0.278 218 L C -2.264 174.763 176.870 0.261 0.000 1.023 218 L CA -2.263 52.610 54.840 0.055 0.000 0.811 218 L CB 1.778 43.672 42.059 -0.274 0.000 1.249 218 L HN 0.320 nan 8.230 nan 0.000 0.431 219 P HA -0.022 nan 4.420 nan 0.000 0.265 219 P C -1.288 176.049 177.300 0.062 0.000 1.193 219 P CA -0.020 63.152 63.100 0.119 0.000 0.765 219 P CB 0.746 32.500 31.700 0.089 0.000 0.823 220 D N 1.411 121.814 120.400 0.005 0.000 2.539 220 D HA 0.090 4.730 4.640 -0.001 0.000 0.280 220 D C 1.103 177.403 176.300 -0.001 0.000 1.208 220 D CA -0.482 53.528 54.000 0.016 0.000 1.088 220 D CB -0.061 40.749 40.800 0.016 0.000 1.149 220 D HN 0.181 nan 8.370 nan 0.000 0.596 221 S N -0.950 114.753 115.700 0.004 0.000 2.374 221 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 221 S C 1.955 176.546 174.600 -0.016 0.000 1.037 221 S CA 2.352 60.553 58.200 0.001 0.000 1.024 221 S CB -0.743 62.460 63.200 0.004 0.000 0.861 221 S HN 0.799 nan 8.310 nan 0.000 0.456 222 T N -2.018 112.518 114.554 -0.030 0.000 3.043 222 T HA 0.352 4.702 4.350 -0.001 0.000 0.263 222 T C 1.481 176.135 174.700 -0.076 0.000 1.094 222 T CA 1.296 63.369 62.100 -0.044 0.000 1.127 222 T CB 0.132 68.974 68.868 -0.044 0.000 0.905 222 T HN 0.621 nan 8.240 nan 0.000 0.490 223 G N 0.456 109.193 108.800 -0.105 0.000 2.192 223 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.193 223 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.193 223 G C 0.137 174.821 174.900 -0.360 0.000 0.999 223 G CA -0.040 44.946 45.100 -0.190 0.000 0.659 223 G HN 0.707 nan 8.290 nan 0.000 0.503 224 S N 1.039 116.587 115.700 -0.253 0.000 2.528 224 S HA 0.543 5.013 4.470 -0.001 0.000 0.277 224 S C 0.079 174.543 174.600 -0.228 0.000 1.297 224 S CA -0.331 57.705 58.200 -0.273 0.000 1.052 224 S CB 0.383 63.511 63.200 -0.121 0.000 0.917 224 S HN 0.263 nan 8.310 nan 0.000 0.492 225 F N 3.091 123.042 119.950 0.002 0.000 2.650 225 F HA 0.133 4.659 4.527 -0.000 0.000 0.338 225 F C 1.918 177.716 175.800 -0.003 0.000 1.311 225 F CA -0.419 57.598 58.000 0.029 0.000 1.106 225 F CB -0.951 38.072 39.000 0.037 0.000 1.500 225 F HN 0.725 nan 8.300 nan 0.000 0.670 226 T N -1.852 112.817 114.554 0.191 0.000 2.959 226 T HA 0.174 4.524 4.350 -0.001 0.000 0.254 226 T C 0.940 175.806 174.700 0.277 0.000 1.003 226 T CA -0.370 61.829 62.100 0.164 0.000 0.950 226 T CB 0.091 69.004 68.868 0.074 0.000 1.090 226 T HN 0.243 nan 8.240 nan 0.000 0.503 227 R N 2.312 122.954 120.500 0.238 0.000 2.343 227 R HA 0.331 4.670 4.340 -0.001 0.000 0.326 227 R C 0.066 176.473 176.300 0.178 0.000 1.055 227 R CA -0.202 55.997 56.100 0.165 0.000 0.961 227 R CB 0.492 30.840 30.300 0.078 0.000 0.978 227 R HN 0.296 nan 8.270 nan 0.000 0.443 228 R N 3.929 124.514 120.500 0.143 0.000 2.404 228 R HA 0.340 4.680 4.340 -0.001 0.000 0.291 228 R C -0.464 175.763 176.300 -0.122 0.000 1.025 228 R CA -0.439 55.624 56.100 -0.063 0.000 0.991 228 R CB 0.721 31.033 30.300 0.019 0.000 1.053 228 R HN 0.442 nan 8.270 nan 0.000 0.479 229 L N 2.198 123.283 121.223 -0.229 0.000 2.334 229 L HA 0.338 4.678 4.340 -0.001 0.000 0.270 229 L C 0.295 177.094 176.870 -0.118 0.000 1.018 229 L CA -1.055 53.704 54.840 -0.134 0.000 0.811 229 L CB 1.602 43.582 42.059 -0.132 0.000 1.271 229 L HN 0.531 nan 8.230 nan 0.000 0.443 230 E N 3.528 123.698 120.200 -0.049 0.000 2.606 230 E HA 0.030 4.380 4.350 -0.001 0.000 0.248 230 E C -2.123 174.452 176.600 -0.041 0.000 1.005 230 E CA -1.022 55.356 56.400 -0.035 0.000 0.946 230 E CB 0.369 30.064 29.700 -0.010 0.000 0.928 230 E HN 0.245 nan 8.360 nan 0.000 0.494 231 P HA 0.064 nan 4.420 nan 0.000 0.272 231 P C -0.475 176.827 177.300 0.003 0.000 1.223 231 P CA -0.232 62.843 63.100 -0.041 0.000 0.784 231 P CB 1.108 32.773 31.700 -0.059 0.000 0.923 232 V N 3.582 123.528 119.914 0.053 0.000 2.531 232 V HA 0.307 4.427 4.120 -0.001 0.000 0.301 232 V C -0.374 175.792 176.094 0.119 0.000 1.034 232 V CA -0.975 61.373 62.300 0.079 0.000 0.865 232 V CB 2.023 33.903 31.823 0.094 0.000 0.995 232 V HN 0.424 nan 8.190 nan 0.000 0.424 233 V N 6.690 126.634 119.914 0.050 0.000 2.743 233 V HA 0.776 4.896 4.120 -0.001 0.000 0.301 233 V C 0.505 176.635 176.094 0.061 0.000 1.057 233 V CA 0.751 63.055 62.300 0.007 0.000 1.006 233 V CB 2.165 33.963 31.823 -0.041 0.000 1.024 233 V HN 1.245 nan 8.190 nan 0.000 0.473 234 S N 3.824 119.548 115.700 0.039 0.000 2.745 234 S HA 0.514 4.984 4.470 -0.001 0.000 0.292 234 S C -0.304 174.306 174.600 0.017 0.000 1.127 234 S CA -0.778 57.472 58.200 0.083 0.000 1.007 234 S CB 1.181 64.462 63.200 0.135 0.000 1.165 234 S HN 0.770 nan 8.310 nan 0.000 0.544 235 D N 1.100 121.518 120.400 0.031 0.000 2.362 235 D HA 0.496 5.136 4.640 -0.001 0.000 0.238 235 D C 0.279 176.563 176.300 -0.026 0.000 1.212 235 D CA 0.363 54.375 54.000 0.021 0.000 0.902 235 D CB 0.337 41.168 40.800 0.052 0.000 1.180 235 D HN 0.844 nan 8.370 nan 0.000 0.445 236 A N 0.974 123.768 122.820 -0.044 0.000 2.388 236 A HA 0.443 4.763 4.320 -0.001 0.000 0.257 236 A C 0.042 177.483 177.584 -0.238 0.000 1.095 236 A CA -0.269 51.646 52.037 -0.204 0.000 0.791 236 A CB 0.047 18.860 19.000 -0.312 0.000 1.029 236 A HN 0.486 nan 8.150 nan 0.000 0.489 237 I N 2.079 122.474 120.570 -0.292 0.000 2.355 237 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 237 I C -1.269 174.755 176.117 -0.156 0.000 0.999 237 I CA -0.294 60.957 61.300 -0.081 0.000 1.163 237 I CB 1.073 39.118 38.000 0.075 0.000 1.316 237 I HN 0.592 nan 8.210 nan 0.000 0.454 238 Y N 3.409 123.775 120.300 0.110 0.000 2.328 238 Y HA 0.237 4.788 4.550 0.001 0.000 0.337 238 Y C 0.384 176.166 175.900 -0.197 0.000 1.008 238 Y CA -0.762 57.325 58.100 -0.022 0.000 1.129 238 Y CB 0.786 39.234 38.460 -0.020 0.000 1.185 238 Y HN 0.479 nan 8.280 nan 0.000 0.476 239 D N 1.293 121.372 120.400 -0.535 0.000 2.401 239 D HA -0.016 4.624 4.640 -0.001 0.000 0.254 239 D C 1.043 177.159 176.300 -0.306 0.000 1.192 239 D CA 0.273 53.705 54.000 -0.947 0.000 0.885 239 D CB 1.064 41.005 40.800 -1.431 0.000 1.147 239 D HN 0.579 nan 8.370 nan 0.000 0.478 240 S N 3.518 119.110 115.700 -0.180 0.000 2.515 240 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 240 S C 1.082 175.648 174.600 -0.058 0.000 0.987 240 S CA 0.487 58.651 58.200 -0.060 0.000 0.936 240 S CB 0.058 63.251 63.200 -0.011 0.000 0.766 240 S HN 0.340 nan 8.310 nan 0.000 0.528 241 K N 1.780 122.129 120.400 -0.086 0.000 2.576 241 K HA 0.524 4.843 4.320 -0.001 0.000 0.209 241 K C 0.351 176.957 176.600 0.011 0.000 1.049 241 K CA -0.016 56.258 56.287 -0.021 0.000 1.140 241 K CB 0.235 32.741 32.500 0.010 0.000 0.871 241 K HN 0.467 nan 8.250 nan 0.000 0.479 242 A N 2.398 125.207 122.820 -0.018 0.000 2.346 242 A HA 0.427 4.747 4.320 -0.001 0.000 0.252 242 A C -2.036 175.573 177.584 0.042 0.000 1.089 242 A CA -0.750 51.303 52.037 0.026 0.000 0.797 242 A CB -0.356 18.645 19.000 0.002 0.000 1.047 242 A HN 0.036 nan 8.150 nan 0.000 0.494 243 P HA 0.232 nan 4.420 nan 0.000 0.276 243 P C -0.446 176.874 177.300 0.033 0.000 1.244 243 P CA -0.668 62.462 63.100 0.049 0.000 0.801 243 P CB 0.326 32.064 31.700 0.064 0.000 1.006 244 N N 0.425 119.141 118.700 0.026 0.000 2.454 244 N HA 0.189 4.928 4.740 -0.001 0.000 0.254 244 N C 0.284 175.805 175.510 0.019 0.000 1.228 244 N CA 0.219 53.279 53.050 0.017 0.000 0.900 244 N CB 0.266 38.764 38.487 0.017 0.000 1.089 244 N HN 0.385 nan 8.380 nan 0.000 0.449 245 A N 1.669 124.495 122.820 0.010 0.000 2.469 245 A HA 0.235 4.555 4.320 -0.001 0.000 0.245 245 A C 0.078 177.664 177.584 0.003 0.000 1.221 245 A CA -0.079 51.964 52.037 0.011 0.000 0.946 245 A CB -0.402 18.604 19.000 0.010 0.000 1.049 245 A HN 0.681 nan 8.150 nan 0.000 0.529 246 S N -0.710 114.990 115.700 -0.001 0.000 2.621 246 S HA 0.405 4.875 4.470 -0.001 0.000 0.302 246 S C 0.391 174.991 174.600 0.000 0.000 1.093 246 S CA -0.711 57.486 58.200 -0.005 0.000 1.017 246 S CB 1.080 64.272 63.200 -0.014 0.000 1.077 246 S HN 0.190 nan 8.310 nan 0.000 0.517 247 N N 0.761 119.459 118.700 -0.003 0.000 2.135 247 N HA 0.082 4.821 4.740 -0.001 0.000 0.186 247 N C 0.469 175.977 175.510 -0.003 0.000 1.027 247 N CA 0.734 53.783 53.050 -0.001 0.000 0.849 247 N CB -0.773 37.710 38.487 -0.007 0.000 1.002 247 N HN 0.575 nan 8.380 nan 0.000 0.425 248 L N 0.975 122.191 121.223 -0.012 0.000 2.461 248 L HA 0.186 4.526 4.340 -0.001 0.000 0.272 248 L C 0.528 177.395 176.870 -0.005 0.000 1.197 248 L CA 0.204 55.035 54.840 -0.016 0.000 0.836 248 L CB 0.362 42.407 42.059 -0.023 0.000 1.105 248 L HN 0.114 nan 8.230 nan 0.000 0.477 249 K N 3.099 123.500 120.400 0.000 0.000 2.575 249 K HA 0.410 4.729 4.320 -0.001 0.000 0.255 249 K C -1.541 175.071 176.600 0.019 0.000 0.953 249 K CA -0.531 55.763 56.287 0.012 0.000 0.840 249 K CB 1.506 34.021 32.500 0.025 0.000 1.303 249 K HN 0.467 nan 8.250 nan 0.000 0.438 250 I N 5.403 125.982 120.570 0.015 0.000 2.312 250 I HA 0.088 4.258 4.170 -0.001 0.000 0.291 250 I C 1.094 177.235 176.117 0.040 0.000 1.031 250 I CA -0.469 60.845 61.300 0.024 0.000 1.293 250 I CB 1.563 39.570 38.000 0.011 0.000 1.403 250 I HN 0.484 nan 8.210 nan 0.000 0.484 251 V N 6.306 126.254 119.914 0.055 0.000 2.599 251 V HA 0.110 4.229 4.120 -0.001 0.000 0.245 251 V C 0.877 177.005 176.094 0.057 0.000 1.046 251 V CA 1.117 63.450 62.300 0.055 0.000 1.065 251 V CB -0.318 31.544 31.823 0.064 0.000 0.703 251 V HN 0.721 nan 8.190 nan 0.000 0.464 252 R N -1.373 119.169 120.500 0.071 0.000 2.664 252 R HA 0.622 4.962 4.340 -0.001 0.000 0.266 252 R C -1.511 174.851 176.300 0.103 0.000 1.046 252 R CA -0.390 55.756 56.100 0.076 0.000 0.885 252 R CB 2.061 32.403 30.300 0.070 0.000 1.254 252 R HN 0.111 nan 8.270 nan 0.000 0.465 253 M N 1.772 121.438 119.600 0.110 0.000 2.327 253 M HA 0.177 4.656 4.480 -0.001 0.000 0.298 253 M C -0.128 176.243 176.300 0.119 0.000 1.065 253 M CA -0.681 54.707 55.300 0.147 0.000 0.916 253 M CB 2.148 34.857 32.600 0.180 0.000 1.630 253 M HN 0.705 nan 8.290 nan 0.000 0.442 254 D N 1.608 122.078 120.400 0.116 0.000 2.310 254 D HA -0.059 4.581 4.640 -0.001 0.000 0.212 254 D C -0.018 176.318 176.300 0.060 0.000 0.965 254 D CA 1.108 55.144 54.000 0.061 0.000 0.879 254 D CB 0.275 41.084 40.800 0.014 0.000 0.921 254 D HN 0.415 nan 8.370 nan 0.000 0.510 255 R N -0.967 119.597 120.500 0.107 0.000 2.564 255 R HA 0.374 4.714 4.340 -0.001 0.000 0.284 255 R C -0.309 176.112 176.300 0.202 0.000 1.031 255 R CA -0.133 56.038 56.100 0.120 0.000 0.904 255 R CB 1.809 32.181 30.300 0.120 0.000 1.199 255 R HN 0.097 nan 8.270 nan 0.000 0.443 256 T N -2.022 112.597 114.554 0.107 0.000 3.132 256 T HA 0.523 4.873 4.350 -0.001 0.000 0.274 256 T C 0.172 174.650 174.700 -0.369 0.000 1.011 256 T CA -0.215 61.937 62.100 0.087 0.000 0.899 256 T CB 0.599 69.493 68.868 0.042 0.000 1.089 256 T HN 0.579 nan 8.240 nan 0.000 0.543 257 A N -0.429 122.101 122.820 -0.484 0.000 2.606 257 A HA 0.968 5.288 4.320 -0.001 0.000 0.293 257 A C -0.258 177.011 177.584 -0.525 0.000 1.082 257 A CA -0.463 51.071 52.037 -0.839 0.000 0.685 257 A CB 1.360 20.200 19.000 -0.267 0.000 1.284 257 A HN 0.939 nan 8.150 nan 0.000 0.408 258 G N -1.316 107.065 108.800 -0.697 0.000 2.523 258 G HA2 0.523 4.482 3.960 -0.001 0.000 0.291 258 G HA3 0.523 4.482 3.960 -0.001 0.000 0.291 258 G C -0.974 173.253 174.900 -1.122 0.000 1.450 258 G CA 0.099 44.882 45.100 -0.530 0.000 0.790 258 G HN 1.641 nan 8.290 nan 0.000 0.496 259 C N 1.041 119.866 119.300 -0.791 0.000 2.601 259 C HA 0.412 4.871 4.460 -0.001 0.000 0.409 259 C C 2.452 177.417 174.990 -0.043 0.000 1.293 259 C CA 0.143 58.845 59.018 -0.526 0.000 2.101 259 C CB 0.030 27.731 27.740 -0.065 0.000 2.639 259 C HN 1.240 nan 8.230 nan 0.000 0.592 260 V N 3.700 123.583 119.914 -0.051 0.000 2.688 260 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 260 V C 2.001 178.051 176.094 -0.074 0.000 1.084 260 V CA 2.559 64.781 62.300 -0.129 0.000 1.103 260 V CB -1.981 29.772 31.823 -0.117 0.000 0.688 260 V HN 1.038 nan 8.190 nan 0.000 0.480 261 T N -2.227 112.322 114.554 -0.008 0.000 2.915 261 T HA 0.308 4.658 4.350 -0.001 0.000 0.269 261 T C 1.444 176.163 174.700 0.031 0.000 1.071 261 T CA 1.185 63.289 62.100 0.007 0.000 1.132 261 T CB -0.780 68.104 68.868 0.027 0.000 0.878 261 T HN 1.852 nan 8.240 nan 0.000 0.479 262 G N 0.565 109.411 108.800 0.077 0.000 2.642 262 G HA2 0.266 4.225 3.960 -0.001 0.000 0.231 262 G HA3 0.266 4.225 3.960 -0.001 0.000 0.231 262 G C 0.792 175.736 174.900 0.075 0.000 1.338 262 G CA 0.234 45.395 45.100 0.102 0.000 0.883 262 G HN 1.697 nan 8.290 nan 0.000 0.570 263 G N -1.221 107.622 108.800 0.071 0.000 2.168 263 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.263 263 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.263 263 G C 0.211 175.144 174.900 0.055 0.000 0.977 263 G CA 1.652 46.791 45.100 0.063 0.000 0.659 263 G HN 1.279 nan 8.290 nan 0.000 0.533 264 E N 0.545 120.778 120.200 0.054 0.000 2.200 264 E HA 0.409 4.758 4.350 -0.001 0.000 0.283 264 E C 0.307 176.899 176.600 -0.012 0.000 1.015 264 E CA -0.483 55.941 56.400 0.040 0.000 0.819 264 E CB 1.145 30.884 29.700 0.065 0.000 1.081 264 E HN 0.488 nan 8.360 nan 0.000 0.397 265 E N 3.781 123.971 120.200 -0.016 0.000 2.384 265 E HA 0.161 4.511 4.350 -0.001 0.000 0.266 265 E C -0.784 175.745 176.600 -0.118 0.000 1.012 265 E CA 0.068 56.430 56.400 -0.063 0.000 0.901 265 E CB 0.564 30.282 29.700 0.030 0.000 0.967 265 E HN 0.408 nan 8.360 nan 0.000 0.435 266 I N 3.777 124.145 120.570 -0.336 0.000 2.686 266 I HA 0.207 4.377 4.170 -0.001 0.000 0.295 266 I C -1.373 174.652 176.117 -0.153 0.000 1.114 266 I CA -1.015 60.101 61.300 -0.308 0.000 1.038 266 I CB 1.555 39.195 38.000 -0.599 0.000 1.238 266 I HN 0.542 nan 8.210 nan 0.000 0.420 267 Y N 5.472 125.685 120.300 -0.144 0.000 2.342 267 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 267 Y C -0.349 175.590 175.900 0.065 0.000 0.965 267 Y CA -0.629 57.451 58.100 -0.034 0.000 1.159 267 Y CB 1.636 40.081 38.460 -0.025 0.000 1.157 267 Y HN 0.312 nan 8.280 nan 0.000 0.486 268 L N 5.426 126.783 121.223 0.223 0.000 2.333 268 L HA 0.623 4.962 4.340 -0.001 0.000 0.280 268 L C -1.624 175.323 176.870 0.128 0.000 1.004 268 L CA -0.646 54.322 54.840 0.213 0.000 0.820 268 L CB 0.926 43.162 42.059 0.296 0.000 1.247 268 L HN 0.522 nan 8.230 nan 0.000 0.416 269 L N 5.784 127.081 121.223 0.124 0.000 2.282 269 L HA 0.534 4.873 4.340 -0.001 0.000 0.288 269 L C -0.174 176.759 176.870 0.105 0.000 1.033 269 L CA -0.643 54.269 54.840 0.120 0.000 0.807 269 L CB 1.233 43.362 42.059 0.117 0.000 1.209 269 L HN 0.806 nan 8.230 nan 0.000 0.423 270 C N -0.433 118.937 119.300 0.117 0.000 3.259 270 C HA 0.639 5.099 4.460 -0.001 0.000 0.328 270 C C -0.185 174.908 174.990 0.171 0.000 1.425 270 C CA -0.986 58.087 59.018 0.092 0.000 1.465 270 C CB 1.976 29.726 27.740 0.017 0.000 1.890 270 C HN 0.639 nan 8.230 nan 0.000 0.450 271 D N 0.549 121.020 120.400 0.118 0.000 2.411 271 D HA 0.227 4.866 4.640 -0.001 0.000 0.251 271 D C -0.128 176.119 176.300 -0.088 0.000 1.201 271 D CA -0.059 54.044 54.000 0.172 0.000 0.996 271 D CB 0.519 41.389 40.800 0.117 0.000 1.101 271 D HN 0.456 nan 8.370 nan 0.000 0.504 272 K N 0.485 120.742 120.400 -0.239 0.000 2.513 272 K HA 0.008 4.327 4.320 -0.001 0.000 0.275 272 K C -0.352 176.059 176.600 -0.316 0.000 1.025 272 K CA 0.500 56.453 56.287 -0.557 0.000 1.125 272 K CB -0.292 32.042 32.500 -0.275 0.000 0.843 272 K HN 0.316 nan 8.250 nan 0.000 0.486 273 V N 0.723 120.431 119.914 -0.344 0.000 3.114 273 V HA 0.383 4.503 4.120 -0.001 0.000 0.308 273 V C -0.884 175.112 176.094 -0.164 0.000 1.168 273 V CA -1.132 61.053 62.300 -0.191 0.000 1.015 273 V CB 2.103 33.839 31.823 -0.145 0.000 1.050 273 V HN 0.644 nan 8.190 nan 0.000 0.433 274 Q N 2.049 121.790 119.800 -0.098 0.000 2.368 274 Q HA 0.329 4.668 4.340 -0.001 0.000 0.256 274 Q C 1.006 176.985 176.000 -0.034 0.000 0.980 274 Q CA -0.403 55.358 55.803 -0.070 0.000 0.887 274 Q CB 1.925 30.631 28.738 -0.053 0.000 1.221 274 Q HN 0.917 nan 8.270 nan 0.000 0.458 275 K N 1.941 122.325 120.400 -0.026 0.000 2.144 275 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 275 K C 0.139 176.771 176.600 0.052 0.000 1.047 275 K CA 1.791 58.094 56.287 0.027 0.000 0.927 275 K CB 0.156 32.669 32.500 0.022 0.000 0.716 275 K HN 0.459 nan 8.250 nan 0.000 0.454 276 D N 0.418 120.824 120.400 0.010 0.000 2.349 276 D HA -0.020 4.620 4.640 -0.001 0.000 0.215 276 D C -0.033 176.254 176.300 -0.022 0.000 1.016 276 D CA 0.634 54.630 54.000 -0.006 0.000 0.870 276 D CB 0.241 41.031 40.800 -0.018 0.000 0.917 276 D HN 0.234 nan 8.370 nan 0.000 0.524 277 D N 0.476 120.867 120.400 -0.016 0.000 2.963 277 D HA 0.253 4.893 4.640 -0.001 0.000 0.361 277 D C -1.067 175.223 176.300 -0.017 0.000 1.317 277 D CA -0.345 53.637 54.000 -0.030 0.000 0.832 277 D CB 0.066 40.845 40.800 -0.036 0.000 1.135 277 D HN -0.060 nan 8.370 nan 0.000 0.476 278 I N 0.872 121.451 120.570 0.015 0.000 2.908 278 I HA 0.373 4.542 4.170 -0.001 0.000 0.300 278 I C -1.875 174.324 176.117 0.136 0.000 1.385 278 I CA -0.388 60.945 61.300 0.055 0.000 1.004 278 I CB 1.787 39.823 38.000 0.060 0.000 1.309 278 I HN 0.095 nan 8.210 nan 0.000 0.449 279 Q N 5.732 125.607 119.800 0.125 0.000 2.482 279 Q HA 0.675 5.015 4.340 -0.001 0.000 0.286 279 Q C -1.846 174.259 176.000 0.174 0.000 1.007 279 Q CA -0.939 54.963 55.803 0.164 0.000 0.801 279 Q CB 2.268 30.943 28.738 -0.105 0.000 1.455 279 Q HN 0.542 nan 8.270 nan 0.000 0.398 280 I N 1.464 122.181 120.570 0.243 0.000 2.355 280 I HA 0.457 4.626 4.170 -0.001 0.000 0.288 280 I C -0.458 175.826 176.117 0.280 0.000 0.999 280 I CA -0.614 60.727 61.300 0.068 0.000 1.163 280 I CB 1.512 39.332 38.000 -0.301 0.000 1.316 280 I HN 0.526 nan 8.210 nan 0.000 0.454 281 R N 6.178 126.796 120.500 0.197 0.000 2.294 281 R HA 0.522 4.862 4.340 -0.001 0.000 0.319 281 R C -1.624 174.689 176.300 0.023 0.000 0.984 281 R CA -0.420 55.780 56.100 0.168 0.000 0.861 281 R CB 0.933 31.372 30.300 0.232 0.000 1.104 281 R HN 0.312 nan 8.270 nan 0.000 0.451 282 F N 5.422 125.276 119.950 -0.160 0.000 2.436 282 F HA 0.374 4.899 4.527 -0.003 0.000 0.340 282 F C -0.485 175.278 175.800 -0.062 0.000 1.113 282 F CA -0.287 57.683 58.000 -0.050 0.000 1.022 282 F CB 1.286 40.309 39.000 0.039 0.000 1.128 282 F HN 0.453 nan 8.300 nan 0.000 0.466 283 Y N 0.011 120.393 120.300 0.136 0.000 2.571 283 Y HA 0.696 5.244 4.550 -0.004 0.000 0.341 283 Y C -1.461 174.641 175.900 0.338 0.000 1.076 283 Y CA -1.364 56.775 58.100 0.066 0.000 1.029 283 Y CB 1.608 40.062 38.460 -0.011 0.000 1.308 283 Y HN 0.579 nan 8.280 nan 0.000 0.461 284 E N 2.268 122.791 120.200 0.537 0.000 2.263 284 E HA 0.207 4.557 4.350 -0.001 0.000 0.268 284 E C -1.475 175.381 176.600 0.427 0.000 0.884 284 E CA -0.783 55.903 56.400 0.475 0.000 0.766 284 E CB 1.539 31.580 29.700 0.568 0.000 1.196 284 E HN 0.844 nan 8.360 nan 0.000 0.416 285 E N 4.458 124.888 120.200 0.383 0.000 2.029 285 E HA 0.090 4.440 4.350 -0.001 0.000 0.276 285 E C -0.261 176.468 176.600 0.216 0.000 1.163 285 E CA 0.070 56.642 56.400 0.288 0.000 0.909 285 E CB 0.663 30.531 29.700 0.279 0.000 1.046 285 E HN 0.428 nan 8.360 nan 0.000 0.406 286 E N 2.502 122.818 120.200 0.193 0.000 2.435 286 E HA -0.051 4.298 4.350 -0.001 0.000 0.254 286 E C 0.818 177.483 176.600 0.108 0.000 1.289 286 E CA -0.213 56.276 56.400 0.147 0.000 0.983 286 E CB 0.598 30.378 29.700 0.133 0.000 1.010 286 E HN 0.496 nan 8.360 nan 0.000 0.509 287 E N 0.404 120.653 120.200 0.083 0.000 2.097 287 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 287 E C 0.755 177.391 176.600 0.059 0.000 1.000 287 E CA 1.232 57.670 56.400 0.064 0.000 0.804 287 E CB -0.078 29.651 29.700 0.048 0.000 0.740 287 E HN 0.406 nan 8.360 nan 0.000 0.454 288 N N -1.324 117.412 118.700 0.059 0.000 2.725 288 N HA 0.072 4.812 4.740 -0.001 0.000 0.312 288 N C 0.997 176.542 175.510 0.058 0.000 1.295 288 N CA 0.068 53.149 53.050 0.051 0.000 0.914 288 N CB -0.125 38.386 38.487 0.041 0.000 1.177 288 N HN -0.062 nan 8.380 nan 0.000 0.601 289 G N -1.505 107.324 108.800 0.047 0.000 2.740 289 G HA2 0.110 4.069 3.960 -0.001 0.000 0.208 289 G HA3 0.110 4.069 3.960 -0.001 0.000 0.208 289 G C 0.654 175.585 174.900 0.052 0.000 1.148 289 G CA 0.378 45.506 45.100 0.046 0.000 0.795 289 G HN 0.754 nan 8.290 nan 0.000 0.526 290 G N -1.201 107.637 108.800 0.063 0.000 2.507 290 G HA2 0.466 4.426 3.960 -0.001 0.000 0.271 290 G HA3 0.466 4.426 3.960 -0.001 0.000 0.271 290 G C -1.195 173.767 174.900 0.103 0.000 1.189 290 G CA -0.324 44.820 45.100 0.073 0.000 0.859 290 G HN 0.257 nan 8.290 nan 0.000 0.542 291 V N 1.861 121.839 119.914 0.107 0.000 2.612 291 V HA 0.301 4.420 4.120 -0.001 0.000 0.301 291 V C -0.544 175.643 176.094 0.155 0.000 1.059 291 V CA -1.008 61.377 62.300 0.142 0.000 0.886 291 V CB 1.739 33.611 31.823 0.081 0.000 1.007 291 V HN 0.875 nan 8.190 nan 0.000 0.426 292 W N 5.289 126.633 121.300 0.073 0.000 2.238 292 W HA 0.641 5.301 4.660 0.001 0.000 0.321 292 W C -0.704 175.851 176.519 0.059 0.000 1.293 292 W CA -0.195 57.166 57.345 0.026 0.000 1.204 292 W CB 1.224 30.679 29.460 -0.009 0.000 1.167 292 W HN 0.752 nan 8.180 nan 0.000 0.553 293 E N 3.299 122.745 120.200 -1.255 0.000 2.272 293 E HA 0.591 4.941 4.350 -0.001 0.000 0.269 293 E C -0.941 174.524 176.600 -1.892 0.000 0.877 293 E CA -0.643 54.980 56.400 -1.295 0.000 0.755 293 E CB 2.020 31.327 29.700 -0.656 0.000 1.192 293 E HN 0.651 nan 8.360 nan 0.000 0.422 294 G N 2.432 110.412 108.800 -1.368 0.000 2.706 294 G HA2 0.604 4.563 3.960 -0.001 0.000 0.297 294 G HA3 0.604 4.563 3.960 -0.001 0.000 0.297 294 G C -1.733 172.767 174.900 -0.666 0.000 1.403 294 G CA -0.547 44.067 45.100 -0.811 0.000 0.954 294 G HN 0.294 nan 8.290 nan 0.000 0.500 295 F N 0.550 120.514 119.950 0.023 0.000 2.520 295 F HA 0.614 5.128 4.527 -0.022 0.000 0.322 295 F C 0.963 176.835 175.800 0.119 0.000 1.103 295 F CA -0.794 57.258 58.000 0.088 0.000 0.926 295 F CB 2.292 41.293 39.000 0.001 0.000 1.154 295 F HN 0.657 nan 8.300 nan 0.000 0.453 296 G N 1.061 110.114 108.800 0.422 0.000 2.380 296 G HA2 0.234 4.194 3.960 -0.001 0.000 0.242 296 G HA3 0.234 4.194 3.960 -0.001 0.000 0.242 296 G C -0.980 174.164 174.900 0.407 0.000 1.298 296 G CA -0.258 45.096 45.100 0.424 0.000 0.878 296 G HN 0.635 nan 8.290 nan 0.000 0.542 297 D N 1.233 121.885 120.400 0.421 0.000 2.280 297 D HA 0.575 5.215 4.640 -0.001 0.000 0.243 297 D C -0.182 176.371 176.300 0.422 0.000 1.129 297 D CA -0.319 53.845 54.000 0.273 0.000 0.848 297 D CB 0.254 41.165 40.800 0.186 0.000 1.107 297 D HN 0.331 nan 8.370 nan 0.000 0.471 298 F N 0.254 120.283 119.950 0.131 0.000 2.807 298 F HA 0.620 5.157 4.527 0.016 0.000 0.316 298 F C -1.498 174.335 175.800 0.055 0.000 1.162 298 F CA -1.021 57.046 58.000 0.110 0.000 0.910 298 F CB 0.604 39.696 39.000 0.154 0.000 1.314 298 F HN 0.119 nan 8.300 nan 0.000 0.454 299 S N 1.041 116.925 115.700 0.306 0.000 2.648 299 S HA 0.517 4.987 4.470 -0.001 0.000 0.305 299 S C -2.270 172.497 174.600 0.279 0.000 1.094 299 S CA -1.330 56.954 58.200 0.140 0.000 0.983 299 S CB 2.291 65.546 63.200 0.093 0.000 1.101 299 S HN 0.629 nan 8.310 nan 0.000 0.514 300 P HA -0.137 nan 4.420 nan 0.000 0.219 300 P C 1.304 178.678 177.300 0.123 0.000 1.146 300 P CA 1.470 64.661 63.100 0.151 0.000 0.808 300 P CB -0.722 31.017 31.700 0.066 0.000 0.779 301 T N -3.648 110.968 114.554 0.102 0.000 3.051 301 T HA -0.066 4.284 4.350 -0.001 0.000 0.269 301 T C 1.289 176.040 174.700 0.085 0.000 1.127 301 T CA 0.859 63.005 62.100 0.078 0.000 1.107 301 T CB -0.679 68.227 68.868 0.063 0.000 0.898 301 T HN 0.089 nan 8.240 nan 0.000 0.517 302 D N 1.113 121.584 120.400 0.118 0.000 2.347 302 D HA 0.094 4.734 4.640 -0.001 0.000 0.213 302 D C 0.217 176.515 176.300 -0.004 0.000 0.985 302 D CA 0.206 54.247 54.000 0.067 0.000 0.879 302 D CB 0.242 41.116 40.800 0.123 0.000 0.919 302 D HN 0.304 nan 8.370 nan 0.000 0.526 303 V N 1.919 121.845 119.914 0.022 0.000 2.405 303 V HA -0.016 4.104 4.120 -0.001 0.000 0.264 303 V C 0.023 176.134 176.094 0.028 0.000 1.048 303 V CA -0.377 61.906 62.300 -0.028 0.000 0.966 303 V CB 0.316 32.130 31.823 -0.015 0.000 1.015 303 V HN 0.112 nan 8.190 nan 0.000 0.477 304 H N 7.419 126.457 119.070 -0.054 0.000 2.911 304 H HA 0.320 4.875 4.556 -0.002 0.000 0.273 304 H C 0.832 176.183 175.328 0.037 0.000 1.157 304 H CA -0.451 55.591 56.048 -0.009 0.000 1.402 304 H CB -0.052 29.700 29.762 -0.016 0.000 1.463 304 H HN 0.539 nan 8.280 nan 0.000 0.475 305 R N 4.132 124.447 120.500 -0.308 0.000 3.516 305 R HA -0.308 4.032 4.340 -0.001 0.000 0.271 305 R C 0.267 176.525 176.300 -0.070 0.000 1.098 305 R CA 1.110 57.088 56.100 -0.203 0.000 0.732 305 R CB -2.829 27.292 30.300 -0.298 0.000 1.152 305 R HN 1.068 nan 8.270 nan 0.000 0.455 306 Q N -3.153 116.556 119.800 -0.151 0.000 2.284 306 Q HA -0.256 4.084 4.340 -0.001 0.000 0.205 306 Q C -0.005 175.664 176.000 -0.552 0.000 0.682 306 Q CA 1.915 57.517 55.803 -0.335 0.000 1.401 306 Q CB -1.373 27.096 28.738 -0.448 0.000 1.643 306 Q HN 0.477 nan 8.270 nan 0.000 0.717 307 F N -0.901 119.040 119.950 -0.015 0.000 2.735 307 F HA 0.606 5.134 4.527 0.001 0.000 0.308 307 F C 0.594 176.419 175.800 0.042 0.000 1.112 307 F CA 0.370 58.379 58.000 0.015 0.000 1.235 307 F CB 1.448 40.463 39.000 0.024 0.000 1.027 307 F HN 0.153 nan 8.300 nan 0.000 0.528 308 A N 0.266 123.169 122.820 0.139 0.000 2.583 308 A HA 0.783 5.103 4.320 -0.001 0.000 0.292 308 A C -1.635 175.938 177.584 -0.018 0.000 1.045 308 A CA -0.500 51.591 52.037 0.090 0.000 0.672 308 A CB 1.051 20.136 19.000 0.141 0.000 1.283 308 A HN 0.072 nan 8.150 nan 0.000 0.419 309 I N 0.652 121.174 120.570 -0.080 0.000 2.607 309 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 309 I C -1.023 175.011 176.117 -0.140 0.000 1.129 309 I CA -1.005 60.176 61.300 -0.199 0.000 1.042 309 I CB 2.293 40.044 38.000 -0.414 0.000 1.242 309 I HN 0.350 nan 8.210 nan 0.000 0.421 310 V N 6.611 126.387 119.914 -0.230 0.000 2.347 310 V HA 0.530 4.649 4.120 -0.001 0.000 0.280 310 V C -0.568 175.521 176.094 -0.008 0.000 1.021 310 V CA -0.354 61.768 62.300 -0.297 0.000 0.847 310 V CB 0.959 32.473 31.823 -0.515 0.000 0.990 310 V HN 0.583 nan 8.190 nan 0.000 0.444 311 F N 2.962 122.882 119.950 -0.051 0.000 2.692 311 F HA 0.794 5.320 4.527 -0.001 0.000 0.320 311 F C -0.775 175.108 175.800 0.138 0.000 1.123 311 F CA -1.591 56.472 58.000 0.105 0.000 0.961 311 F CB 1.679 40.781 39.000 0.170 0.000 1.383 311 F HN 0.157 nan 8.300 nan 0.000 0.483 312 K N 1.129 121.667 120.400 0.229 0.000 2.221 312 K HA 0.468 4.788 4.320 -0.001 0.000 0.258 312 K C -0.655 176.091 176.600 0.245 0.000 0.944 312 K CA -0.879 55.469 56.287 0.101 0.000 0.823 312 K CB 2.019 34.587 32.500 0.113 0.000 1.113 312 K HN 0.880 nan 8.250 nan 0.000 0.431 313 T N 0.602 115.217 114.554 0.102 0.000 2.932 313 T HA 0.184 4.534 4.350 -0.001 0.000 0.312 313 T C -2.308 172.384 174.700 -0.014 0.000 1.071 313 T CA -1.331 60.769 62.100 0.000 0.000 1.128 313 T CB 0.389 69.222 68.868 -0.058 0.000 0.984 313 T HN 0.212 nan 8.240 nan 0.000 0.549 314 P HA 0.335 nan 4.420 nan 0.000 0.278 314 P C -0.412 176.934 177.300 0.076 0.000 1.258 314 P CA -0.947 62.155 63.100 0.003 0.000 0.811 314 P CB 0.545 32.235 31.700 -0.016 0.000 1.063 315 K N 1.444 121.890 120.400 0.077 0.000 2.326 315 K HA 0.077 4.397 4.320 -0.001 0.000 0.275 315 K C -0.323 176.220 176.600 -0.095 0.000 1.018 315 K CA -0.244 56.043 56.287 0.000 0.000 0.962 315 K CB 0.007 32.502 32.500 -0.008 0.000 0.953 315 K HN 0.355 nan 8.250 nan 0.000 0.475 316 Y N 3.215 123.182 120.300 -0.555 0.000 2.296 316 Y HA -0.016 4.536 4.550 0.003 0.000 0.343 316 Y C 1.445 176.789 175.900 -0.927 0.000 1.292 316 Y CA 0.150 57.682 58.100 -0.948 0.000 1.490 316 Y CB 0.924 38.592 38.460 -1.320 0.000 1.359 316 Y HN 0.765 nan 8.280 nan 0.000 0.599 317 K N 0.612 119.471 120.400 -2.568 0.000 2.020 317 K HA -0.199 4.121 4.320 -0.001 0.000 0.212 317 K C -0.319 175.650 176.600 -1.053 0.000 1.050 317 K CA 2.087 57.144 56.287 -2.049 0.000 0.929 317 K CB -0.202 30.972 32.500 -2.210 0.000 0.714 317 K HN 0.697 nan 8.250 nan 0.000 0.443 318 D N 0.392 120.255 120.400 -0.895 0.000 2.454 318 D HA 0.025 4.665 4.640 -0.001 0.000 0.247 318 D C -0.236 176.010 176.300 -0.089 0.000 1.129 318 D CA -0.264 53.547 54.000 -0.316 0.000 0.877 318 D CB 1.895 42.589 40.800 -0.176 0.000 1.082 318 D HN -0.034 nan 8.370 nan 0.000 0.537 319 V N 4.012 123.857 119.914 -0.115 0.000 3.592 319 V HA 0.062 4.181 4.120 -0.001 0.000 0.272 319 V C 0.367 176.445 176.094 -0.026 0.000 1.228 319 V CA 1.045 63.311 62.300 -0.057 0.000 1.173 319 V CB -0.956 30.826 31.823 -0.069 0.000 0.873 319 V HN 0.458 nan 8.190 nan 0.000 0.476 320 N N 0.219 118.904 118.700 -0.025 0.000 2.235 320 N HA 0.311 5.051 4.740 -0.001 0.000 0.231 320 N C 0.355 175.864 175.510 -0.001 0.000 1.177 320 N CA -0.213 52.830 53.050 -0.013 0.000 0.874 320 N CB 0.416 38.889 38.487 -0.023 0.000 1.097 320 N HN 0.613 nan 8.380 nan 0.000 0.518 321 I N -2.143 118.434 120.570 0.012 0.000 2.836 321 I HA 0.085 4.254 4.170 -0.001 0.000 0.285 321 I C 1.329 177.452 176.117 0.009 0.000 1.174 321 I CA 0.085 61.394 61.300 0.016 0.000 1.405 321 I CB 1.029 39.044 38.000 0.023 0.000 1.385 321 I HN -0.136 nan 8.210 nan 0.000 0.594 322 T N 2.798 117.356 114.554 0.007 0.000 2.990 322 T HA 0.238 4.588 4.350 -0.001 0.000 0.249 322 T C 0.602 175.304 174.700 0.005 0.000 1.039 322 T CA 0.202 62.306 62.100 0.006 0.000 1.036 322 T CB 0.058 68.927 68.868 0.002 0.000 0.994 322 T HN 0.697 nan 8.240 nan 0.000 0.489 323 K N 1.741 122.142 120.400 0.001 0.000 2.267 323 K HA 0.563 4.883 4.320 -0.001 0.000 0.246 323 K C -2.936 173.657 176.600 -0.012 0.000 0.954 323 K CA -2.393 53.892 56.287 -0.004 0.000 0.824 323 K CB 1.626 34.123 32.500 -0.006 0.000 1.167 323 K HN -0.023 nan 8.250 nan 0.000 0.431 324 P HA 0.002 nan 4.420 nan 0.000 0.268 324 P C -1.371 175.888 177.300 -0.068 0.000 1.208 324 P CA -0.136 62.950 63.100 -0.023 0.000 0.777 324 P CB 0.601 32.295 31.700 -0.010 0.000 0.875 325 A N 1.849 124.591 122.820 -0.131 0.000 2.319 325 A HA 0.544 4.864 4.320 -0.001 0.000 0.310 325 A C -0.330 177.172 177.584 -0.136 0.000 1.152 325 A CA -0.401 51.544 52.037 -0.154 0.000 0.783 325 A CB 0.718 19.533 19.000 -0.309 0.000 1.184 325 A HN 0.393 nan 8.150 nan 0.000 0.474 326 S N 1.254 116.885 115.700 -0.114 0.000 2.489 326 S HA 0.554 5.024 4.470 -0.001 0.000 0.277 326 S C 0.598 175.075 174.600 -0.205 0.000 1.230 326 S CA -0.185 57.916 58.200 -0.165 0.000 1.053 326 S CB 0.903 63.992 63.200 -0.185 0.000 0.955 326 S HN 1.410 nan 8.310 nan 0.000 0.488 327 V N 0.099 119.892 119.914 -0.203 0.000 3.271 327 V HA 0.834 4.953 4.120 -0.001 0.000 0.305 327 V C -1.364 174.373 176.094 -0.596 0.000 1.303 327 V CA -0.968 61.192 62.300 -0.234 0.000 1.038 327 V CB 0.746 32.738 31.823 0.281 0.000 1.197 327 V HN 0.580 nan 8.190 nan 0.000 0.478 328 F N -1.021 118.789 119.950 -0.234 0.000 2.588 328 F HA 0.869 5.394 4.527 -0.004 0.000 0.314 328 F C -0.303 175.189 175.800 -0.513 0.000 1.069 328 F CA -0.903 56.812 58.000 -0.475 0.000 0.931 328 F CB 2.278 40.675 39.000 -1.006 0.000 1.260 328 F HN 0.379 nan 8.300 nan 0.000 0.465 329 V N 1.900 121.690 119.914 -0.206 0.000 2.656 329 V HA 0.694 4.813 4.120 -0.001 0.000 0.307 329 V C -1.079 174.906 176.094 -0.181 0.000 1.051 329 V CA -0.701 61.311 62.300 -0.481 0.000 0.893 329 V CB 1.906 33.293 31.823 -0.727 0.000 0.999 329 V HN 0.796 nan 8.190 nan 0.000 0.426 330 Q N 3.712 123.430 119.800 -0.136 0.000 2.435 330 Q HA 0.729 5.069 4.340 -0.001 0.000 0.282 330 Q C -1.964 174.010 176.000 -0.044 0.000 1.020 330 Q CA -0.977 54.811 55.803 -0.026 0.000 0.820 330 Q CB 2.347 31.147 28.738 0.104 0.000 1.436 330 Q HN 0.538 nan 8.270 nan 0.000 0.395 331 L N 1.464 122.664 121.223 -0.038 0.000 2.375 331 L HA 0.650 4.989 4.340 -0.001 0.000 0.271 331 L C -0.031 176.838 176.870 -0.002 0.000 1.107 331 L CA -0.500 54.321 54.840 -0.031 0.000 0.806 331 L CB 1.172 43.206 42.059 -0.041 0.000 1.146 331 L HN 0.699 nan 8.230 nan 0.000 0.447 332 R N 1.929 122.436 120.500 0.012 0.000 2.584 332 R HA 0.359 4.698 4.340 -0.001 0.000 0.276 332 R C -1.094 175.199 176.300 -0.012 0.000 1.046 332 R CA -0.832 55.271 56.100 0.005 0.000 0.906 332 R CB 1.652 31.971 30.300 0.031 0.000 1.215 332 R HN 0.576 nan 8.270 nan 0.000 0.449 333 R N 3.381 123.866 120.500 -0.026 0.000 2.265 333 R HA 0.155 4.495 4.340 -0.001 0.000 0.314 333 R C 0.352 176.623 176.300 -0.049 0.000 1.053 333 R CA -0.082 55.996 56.100 -0.035 0.000 0.931 333 R CB 0.863 31.142 30.300 -0.035 0.000 1.024 333 R HN 0.678 nan 8.270 nan 0.000 0.457 334 K N 1.282 121.643 120.400 -0.065 0.000 2.097 334 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 334 K C 1.929 178.488 176.600 -0.069 0.000 1.049 334 K CA 1.657 57.892 56.287 -0.087 0.000 0.933 334 K CB -0.079 32.358 32.500 -0.105 0.000 0.717 334 K HN 0.572 nan 8.250 nan 0.000 0.442 335 S N 2.187 117.854 115.700 -0.055 0.000 2.398 335 S HA -0.181 4.289 4.470 -0.001 0.000 0.220 335 S C 1.450 176.024 174.600 -0.042 0.000 1.038 335 S CA 2.140 60.313 58.200 -0.046 0.000 1.080 335 S CB -0.299 62.877 63.200 -0.040 0.000 1.039 335 S HN 0.447 nan 8.310 nan 0.000 0.419 336 D N 0.649 121.026 120.400 -0.038 0.000 2.402 336 D HA 0.135 4.775 4.640 -0.001 0.000 0.216 336 D C 0.832 177.111 176.300 -0.036 0.000 1.128 336 D CA 0.003 53.982 54.000 -0.034 0.000 0.833 336 D CB -0.671 40.111 40.800 -0.030 0.000 0.971 336 D HN 0.583 nan 8.370 nan 0.000 0.503 337 L N -0.314 120.885 121.223 -0.040 0.000 4.179 337 L HA -0.248 4.091 4.340 -0.001 0.000 0.418 337 L C 0.369 177.216 176.870 -0.037 0.000 1.168 337 L CA 0.524 55.340 54.840 -0.039 0.000 0.972 337 L CB -2.071 39.964 42.059 -0.040 0.000 2.005 337 L HN 0.186 nan 8.230 nan 0.000 0.935 338 E N 0.795 120.975 120.200 -0.035 0.000 2.383 338 E HA 0.362 4.712 4.350 -0.001 0.000 0.264 338 E C 0.615 177.195 176.600 -0.032 0.000 1.050 338 E CA 0.578 56.958 56.400 -0.033 0.000 0.896 338 E CB 0.790 30.472 29.700 -0.029 0.000 0.982 338 E HN 0.260 nan 8.360 nan 0.000 0.424 339 T N -0.160 114.373 114.554 -0.035 0.000 2.901 339 T HA 0.523 4.873 4.350 -0.001 0.000 0.293 339 T C -0.166 174.517 174.700 -0.029 0.000 1.084 339 T CA -0.873 61.208 62.100 -0.031 0.000 1.008 339 T CB 1.472 70.313 68.868 -0.045 0.000 1.170 339 T HN 0.402 nan 8.240 nan 0.000 0.509 340 S N 0.046 115.733 115.700 -0.021 0.000 2.713 340 S HA 0.484 4.954 4.470 -0.001 0.000 0.283 340 S C -0.172 174.415 174.600 -0.021 0.000 1.161 340 S CA -0.878 57.311 58.200 -0.019 0.000 0.999 340 S CB 0.388 63.578 63.200 -0.016 0.000 1.039 340 S HN 0.808 nan 8.310 nan 0.000 0.548 341 E N 2.400 122.585 120.200 -0.024 0.000 2.413 341 E HA 0.189 4.539 4.350 -0.001 0.000 0.263 341 E C -1.944 174.638 176.600 -0.030 0.000 1.015 341 E CA -1.311 55.066 56.400 -0.038 0.000 0.916 341 E CB 0.165 29.843 29.700 -0.036 0.000 0.947 341 E HN 0.531 nan 8.360 nan 0.000 0.440 342 P HA 0.099 nan 4.420 nan 0.000 0.274 342 P C -0.823 176.471 177.300 -0.010 0.000 1.246 342 P CA -0.139 62.934 63.100 -0.045 0.000 0.795 342 P CB 0.830 32.401 31.700 -0.215 0.000 1.006 343 K N 1.278 121.722 120.400 0.072 0.000 2.371 343 K HA 0.468 4.788 4.320 -0.001 0.000 0.251 343 K C -2.517 174.230 176.600 0.245 0.000 0.934 343 K CA -2.328 54.033 56.287 0.123 0.000 0.798 343 K CB 2.082 34.619 32.500 0.061 0.000 1.204 343 K HN 0.355 nan 8.250 nan 0.000 0.427 344 P HA 0.248 nan 4.420 nan 0.000 0.275 344 P C -0.901 176.468 177.300 0.116 0.000 1.227 344 P CA -0.236 62.945 63.100 0.136 0.000 0.781 344 P CB 0.516 32.266 31.700 0.084 0.000 0.906 345 F N 3.579 123.444 119.950 -0.143 0.000 2.569 345 F HA 0.464 4.993 4.527 0.004 0.000 0.312 345 F C -1.641 174.057 175.800 -0.169 0.000 1.109 345 F CA -1.267 56.657 58.000 -0.126 0.000 0.919 345 F CB 1.762 40.701 39.000 -0.102 0.000 1.211 345 F HN 0.085 nan 8.300 nan 0.000 0.446 346 L N 6.971 127.717 121.223 -0.796 0.000 2.298 346 L HA 0.487 4.826 4.340 -0.001 0.000 0.284 346 L C -1.837 174.633 176.870 -0.668 0.000 1.013 346 L CA -0.523 53.999 54.840 -0.530 0.000 0.824 346 L CB 0.403 42.277 42.059 -0.308 0.000 1.221 346 L HN 0.518 nan 8.230 nan 0.000 0.418 347 Y N 5.383 125.454 120.300 -0.381 0.000 2.313 347 Y HA 0.479 5.028 4.550 -0.002 0.000 0.332 347 Y C -0.343 175.363 175.900 -0.322 0.000 1.071 347 Y CA -0.036 57.818 58.100 -0.410 0.000 1.169 347 Y CB 0.903 39.061 38.460 -0.503 0.000 1.192 347 Y HN 0.591 nan 8.280 nan 0.000 0.487 348 Y N 3.576 123.877 120.300 0.000 0.000 2.562 348 Y HA 0.795 5.347 4.550 0.003 0.000 0.343 348 Y C -3.044 172.845 175.900 -0.017 0.000 1.025 348 Y CA -4.069 54.004 58.100 -0.045 0.000 1.082 348 Y CB 0.518 38.941 38.460 -0.062 0.000 1.264 348 Y HN 0.307 nan 8.280 nan 0.000 0.478 349 P HA 0.151 nan 4.420 nan 0.000 0.277 349 P C -1.026 176.396 177.300 0.204 0.000 1.271 349 P CA -0.301 62.883 63.100 0.141 0.000 0.795 349 P CB 1.645 33.388 31.700 0.072 0.000 1.101 350 E N 0.000 120.271 120.200 0.118 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.464 56.400 0.106 0.000 0.976 350 E CB 0.000 29.747 29.700 0.078 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440