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 3l9s_1_A DATA FIRST_RESID 3 DATA SEQUENCE ISDGKQYITL DKPVAGEPQV LEFFSFYCPH CYQFEEVLHV SDNVKKKLPE DATA SEQUENCE GTKMTKYHVE FLGPLGKELT QAWAVAMALG VEDKVTVPLF EAVQKTQTVQ DATA SEQUENCE SAADIRKVFV DAGVKGEDYD AAWNSFVVKS LVAQQEKAAA DLQLQGVPAM DATA SEQUENCE FVNGKYQINP QGMDTSSMDV FVQQYADTVK YLVDK 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.948 176.117 -0.281 0.000 1.063 3 I CA 0.000 61.093 61.300 -0.344 0.000 1.566 3 I CB 0.000 37.604 38.000 -0.660 0.000 1.214 4 S N 3.569 119.182 115.700 -0.146 0.000 2.500 4 S HA 0.352 4.747 4.470 -0.124 0.000 0.301 4 S C -0.543 173.829 174.600 -0.380 0.000 1.092 4 S CA -0.590 57.517 58.200 -0.155 0.000 1.030 4 S CB 2.490 65.611 63.200 -0.132 0.000 1.031 4 S HN 0.608 nan 8.310 nan 0.000 0.483 5 D N 1.345 121.495 120.400 -0.417 0.000 2.434 5 D HA 0.268 4.834 4.640 -0.124 0.000 0.252 5 D C 1.238 177.275 176.300 -0.438 0.000 1.185 5 D CA 1.787 55.353 54.000 -0.723 0.000 0.886 5 D CB 0.509 41.182 40.800 -0.212 0.000 1.148 5 D HN 0.912 nan 8.370 nan 0.000 0.483 6 G N 3.703 112.218 108.800 -0.475 0.000 2.213 6 G HA2 -0.308 3.578 3.960 -0.124 0.000 0.236 6 G HA3 -0.308 3.578 3.960 -0.124 0.000 0.236 6 G C 1.037 175.824 174.900 -0.189 0.000 0.991 6 G CA 0.825 45.787 45.100 -0.231 0.000 0.629 6 G HN 0.608 nan 8.290 nan 0.000 0.517 7 K N -0.104 120.150 120.400 -0.242 0.000 2.467 7 K HA 0.410 4.656 4.320 -0.124 0.000 0.231 7 K C 2.217 178.749 176.600 -0.113 0.000 1.065 7 K CA 1.312 57.513 56.287 -0.144 0.000 1.004 7 K CB -0.407 32.017 32.500 -0.127 0.000 1.309 7 K HN 0.149 nan 8.250 nan 0.000 0.462 8 Q N -0.757 118.981 119.800 -0.103 0.000 2.435 8 Q HA 0.099 4.364 4.340 -0.124 0.000 0.207 8 Q C -0.616 175.409 176.000 0.042 0.000 0.956 8 Q CA 0.783 56.568 55.803 -0.030 0.000 0.917 8 Q CB 0.116 28.843 28.738 -0.017 0.000 0.997 8 Q HN 0.445 nan 8.270 nan 0.000 0.497 9 Y N -2.134 118.124 120.300 -0.071 0.000 2.638 9 Y HA 0.603 5.077 4.550 -0.127 0.000 0.335 9 Y C -1.096 174.817 175.900 0.022 0.000 1.155 9 Y CA -2.526 55.550 58.100 -0.039 0.000 1.046 9 Y CB 0.884 39.320 38.460 -0.041 0.000 1.303 9 Y HN -0.096 nan 8.280 nan 0.000 0.460 10 I N -0.341 120.332 120.570 0.172 0.000 2.569 10 I HA 0.731 4.827 4.170 -0.124 0.000 0.296 10 I C -0.961 175.366 176.117 0.350 0.000 1.028 10 I CA -0.915 60.456 61.300 0.119 0.000 1.082 10 I CB 2.525 40.569 38.000 0.072 0.000 1.264 10 I HN 0.672 nan 8.210 nan 0.000 0.429 11 T N 6.991 121.730 114.554 0.309 0.000 2.728 11 T HA 0.440 4.715 4.350 -0.124 0.000 0.296 11 T C 0.230 175.027 174.700 0.163 0.000 0.940 11 T CA -0.367 61.937 62.100 0.341 0.000 1.013 11 T CB 0.298 69.374 68.868 0.346 0.000 0.912 11 T HN 0.372 nan 8.240 nan 0.000 0.484 12 L N 3.438 124.734 121.223 0.121 0.000 2.490 12 L HA 0.074 4.340 4.340 -0.124 0.000 0.274 12 L C 1.382 178.283 176.870 0.051 0.000 1.201 12 L CA -0.445 54.452 54.840 0.093 0.000 0.869 12 L CB 0.363 42.480 42.059 0.098 0.000 1.123 12 L HN 0.609 nan 8.230 nan 0.000 0.484 13 D N 1.401 121.831 120.400 0.051 0.000 2.178 13 D HA -0.095 4.471 4.640 -0.124 0.000 0.202 13 D C 0.858 177.170 176.300 0.020 0.000 0.974 13 D CA 1.534 55.554 54.000 0.033 0.000 0.841 13 D CB 0.223 41.041 40.800 0.031 0.000 0.953 13 D HN 0.367 nan 8.370 nan 0.000 0.478 14 K N 1.193 121.606 120.400 0.021 0.000 2.624 14 K HA 0.211 4.457 4.320 -0.124 0.000 0.200 14 K C -2.699 173.901 176.600 0.001 0.000 1.036 14 K CA -1.621 54.671 56.287 0.008 0.000 1.029 14 K CB 1.760 34.264 32.500 0.007 0.000 1.317 14 K HN -0.127 nan 8.250 nan 0.000 0.555 15 P HA -0.009 nan 4.420 nan 0.000 0.273 15 P C -0.636 176.647 177.300 -0.028 0.000 1.250 15 P CA -0.529 62.553 63.100 -0.030 0.000 0.793 15 P CB 1.114 32.777 31.700 -0.063 0.000 1.011 16 V N -0.251 119.643 119.914 -0.034 0.000 2.628 16 V HA 0.654 4.700 4.120 -0.124 0.000 0.306 16 V C -0.235 175.847 176.094 -0.019 0.000 1.045 16 V CA -0.883 61.401 62.300 -0.027 0.000 0.905 16 V CB 1.306 33.106 31.823 -0.038 0.000 0.997 16 V HN 0.827 nan 8.190 nan 0.000 0.436 17 A N 4.279 127.093 122.820 -0.010 0.000 2.332 17 A HA 0.939 5.185 4.320 -0.124 0.000 0.258 17 A C 0.554 178.140 177.584 0.004 0.000 1.087 17 A CA 0.455 52.489 52.037 -0.004 0.000 0.802 17 A CB 0.562 19.561 19.000 -0.001 0.000 1.042 17 A HN 2.477 nan 8.150 nan 0.000 0.489 18 G N 0.146 108.949 108.800 0.006 0.000 2.347 18 G HA2 0.429 4.315 3.960 -0.124 0.000 0.321 18 G HA3 0.429 4.315 3.960 -0.124 0.000 0.321 18 G C -0.767 174.139 174.900 0.010 0.000 1.412 18 G CA -0.331 44.776 45.100 0.012 0.000 0.990 18 G HN 1.274 nan 8.290 nan 0.000 0.637 19 E N 0.516 120.724 120.200 0.013 0.000 2.408 19 E HA 0.463 4.738 4.350 -0.124 0.000 0.259 19 E C -2.080 174.527 176.600 0.011 0.000 1.110 19 E CA -1.193 55.214 56.400 0.011 0.000 0.929 19 E CB 0.410 30.117 29.700 0.012 0.000 0.971 19 E HN 0.299 nan 8.360 nan 0.000 0.438 20 P HA -0.074 nan 4.420 nan 0.000 0.265 20 P C -1.019 176.289 177.300 0.013 0.000 1.193 20 P CA 0.487 63.596 63.100 0.015 0.000 0.765 20 P CB 0.424 32.131 31.700 0.012 0.000 0.823 21 Q N 0.342 120.155 119.800 0.020 0.000 2.721 21 Q HA 0.469 4.735 4.340 -0.124 0.000 0.282 21 Q C -1.936 174.082 176.000 0.030 0.000 0.932 21 Q CA -1.086 54.724 55.803 0.011 0.000 0.816 21 Q CB 0.547 29.279 28.738 -0.011 0.000 1.506 21 Q HN 0.061 nan 8.270 nan 0.000 0.399 22 V N 2.027 121.954 119.914 0.021 0.000 2.407 22 V HA 0.504 4.550 4.120 -0.124 0.000 0.278 22 V C -0.786 175.313 176.094 0.008 0.000 1.037 22 V CA -0.563 61.763 62.300 0.043 0.000 0.900 22 V CB 1.076 32.923 31.823 0.040 0.000 0.983 22 V HN 0.670 nan 8.190 nan 0.000 0.459 23 L N 5.186 126.438 121.223 0.049 0.000 2.349 23 L HA 0.627 4.892 4.340 -0.124 0.000 0.278 23 L C -0.416 176.460 176.870 0.011 0.000 0.996 23 L CA 0.005 54.803 54.840 -0.070 0.000 0.825 23 L CB 1.664 43.662 42.059 -0.101 0.000 1.243 23 L HN 0.804 nan 8.230 nan 0.000 0.412 24 E N 4.005 124.120 120.200 -0.142 0.000 2.195 24 E HA 0.509 4.784 4.350 -0.124 0.000 0.271 24 E C -1.722 174.786 176.600 -0.153 0.000 0.923 24 E CA -0.604 55.796 56.400 0.000 0.000 0.790 24 E CB 1.176 30.898 29.700 0.036 0.000 1.155 24 E HN 0.523 nan 8.360 nan 0.000 0.402 25 F N 4.020 124.114 119.950 0.239 0.000 2.508 25 F HA 0.559 5.026 4.527 -0.099 0.000 0.325 25 F C -0.328 175.585 175.800 0.188 0.000 1.090 25 F CA -0.691 57.428 58.000 0.199 0.000 0.945 25 F CB 1.306 40.401 39.000 0.159 0.000 1.156 25 F HN 0.452 nan 8.300 nan 0.000 0.463 26 F N -0.174 119.755 119.950 -0.034 0.000 2.745 26 F HA 0.810 5.265 4.527 -0.119 0.000 0.316 26 F C -1.202 174.334 175.800 -0.441 0.000 1.155 26 F CA -1.438 56.453 58.000 -0.181 0.000 0.937 26 F CB 1.486 40.358 39.000 -0.213 0.000 1.361 26 F HN 0.341 nan 8.300 nan 0.000 0.472 27 S N 0.407 115.773 115.700 -0.558 0.000 2.541 27 S HA 0.535 4.931 4.470 -0.124 0.000 0.280 27 S C -0.291 174.157 174.600 -0.253 0.000 1.112 27 S CA -0.547 57.178 58.200 -0.792 0.000 0.925 27 S CB 0.728 63.727 63.200 -0.335 0.000 1.067 27 S HN 0.585 nan 8.310 nan 0.000 0.479 28 F N 2.371 122.290 119.950 -0.051 0.000 2.546 28 F HA 0.118 4.572 4.527 -0.121 0.000 0.298 28 F C 1.092 176.855 175.800 -0.061 0.000 1.120 28 F CA 0.800 58.645 58.000 -0.259 0.000 1.456 28 F CB -0.331 38.409 39.000 -0.433 0.000 1.088 28 F HN 0.670 nan 8.300 nan 0.000 0.572 29 Y N -1.753 118.687 120.300 0.233 0.000 2.523 29 Y HA 0.091 4.570 4.550 -0.119 0.000 0.279 29 Y C 1.354 177.362 175.900 0.179 0.000 1.139 29 Y CA -0.513 57.702 58.100 0.192 0.000 1.296 29 Y CB -0.302 38.231 38.460 0.122 0.000 1.045 29 Y HN -0.073 nan 8.280 nan 0.000 0.538 30 C N 3.231 122.725 119.300 0.324 0.000 2.394 30 C HA 0.227 4.612 4.460 -0.124 0.000 0.362 30 C C -1.078 174.042 174.990 0.217 0.000 1.268 30 C CA -2.099 57.042 59.018 0.205 0.000 1.828 30 C CB 0.426 28.247 27.740 0.135 0.000 2.442 30 C HN 0.228 nan 8.230 nan 0.000 0.549 31 P HA -0.093 nan 4.420 nan 0.000 0.217 31 P C 1.191 178.513 177.300 0.037 0.000 1.151 31 P CA 1.499 64.637 63.100 0.063 0.000 0.828 31 P CB -0.078 31.581 31.700 -0.069 0.000 0.788 32 H N -1.410 117.635 119.070 -0.041 0.000 2.423 32 H HA -0.025 4.454 4.556 -0.128 0.000 0.297 32 H C 2.097 177.244 175.328 -0.301 0.000 1.075 32 H CA 0.409 56.346 56.048 -0.184 0.000 1.342 32 H CB -1.258 28.324 29.762 -0.299 0.000 1.395 32 H HN 0.149 nan 8.280 nan 0.000 0.530 33 C N 0.474 119.743 119.300 -0.052 0.000 2.429 33 C HA -0.157 4.229 4.460 -0.124 0.000 0.277 33 C C 2.645 177.583 174.990 -0.087 0.000 1.262 33 C CA 0.579 59.596 59.018 -0.001 0.000 1.733 33 C CB -1.071 26.828 27.740 0.265 0.000 2.010 33 C HN 0.523 nan 8.230 nan 0.000 0.483 34 Y N 1.853 121.906 120.300 -0.412 0.000 2.181 34 Y HA -0.169 4.304 4.550 -0.128 0.000 0.288 34 Y C 2.487 178.113 175.900 -0.456 0.000 1.146 34 Y CA 1.581 59.104 58.100 -0.962 0.000 1.164 34 Y CB -1.015 37.106 38.460 -0.566 0.000 0.982 34 Y HN 0.470 nan 8.280 nan 0.000 0.515 35 Q N -1.449 118.322 119.800 -0.049 0.000 2.079 35 Q HA -0.182 4.083 4.340 -0.124 0.000 0.200 35 Q C 2.161 178.214 176.000 0.087 0.000 0.974 35 Q CA 1.466 57.253 55.803 -0.026 0.000 0.840 35 Q CB -0.402 28.373 28.738 0.062 0.000 0.898 35 Q HN 0.351 nan 8.270 nan 0.000 0.430 36 F N 1.275 121.158 119.950 -0.110 0.000 2.161 36 F HA -0.210 4.251 4.527 -0.110 0.000 0.300 36 F C 2.353 178.038 175.800 -0.192 0.000 1.089 36 F CA 1.499 59.424 58.000 -0.126 0.000 1.282 36 F CB -0.455 38.489 39.000 -0.094 0.000 1.010 36 F HN 0.112 nan 8.300 nan 0.000 0.485 37 E N -0.106 120.081 120.200 -0.021 0.000 2.033 37 E HA -0.116 4.159 4.350 -0.124 0.000 0.189 37 E C 1.932 178.379 176.600 -0.254 0.000 0.979 37 E CA 1.336 57.670 56.400 -0.109 0.000 0.802 37 E CB -0.026 29.604 29.700 -0.117 0.000 0.763 37 E HN 0.091 nan 8.360 nan 0.000 0.449 38 E N -0.951 119.103 120.200 -0.245 0.000 2.431 38 E HA 0.101 4.376 4.350 -0.124 0.000 0.200 38 E C 1.653 178.006 176.600 -0.412 0.000 0.995 38 E CA 0.216 56.450 56.400 -0.277 0.000 0.915 38 E CB 0.986 30.696 29.700 0.018 0.000 0.930 38 E HN 0.153 nan 8.360 nan 0.000 0.496 39 V N 0.322 120.024 119.914 -0.353 0.000 2.690 39 V HA 0.044 4.089 4.120 -0.124 0.000 0.240 39 V C 2.106 178.070 176.094 -0.218 0.000 1.078 39 V CA 0.624 62.787 62.300 -0.229 0.000 1.102 39 V CB -0.007 31.739 31.823 -0.129 0.000 0.800 39 V HN 0.108 nan 8.190 nan 0.000 0.479 40 L N -1.195 119.894 121.223 -0.223 0.000 2.354 40 L HA 0.241 4.506 4.340 -0.124 0.000 0.212 40 L C 0.669 177.492 176.870 -0.078 0.000 1.091 40 L CA 0.310 55.075 54.840 -0.124 0.000 0.828 40 L CB -0.329 41.637 42.059 -0.155 0.000 0.973 40 L HN 0.446 nan 8.230 nan 0.000 0.461 41 H N -1.109 117.914 119.070 -0.079 0.000 2.692 41 H HA -0.132 4.350 4.556 -0.122 0.000 0.316 41 H C 1.453 176.695 175.328 -0.143 0.000 1.176 41 H CA 0.372 56.372 56.048 -0.080 0.000 1.142 41 H CB -1.665 28.065 29.762 -0.053 0.000 1.475 41 H HN 0.124 nan 8.280 nan 0.000 0.423 42 V N 0.680 120.483 119.914 -0.184 0.000 2.255 42 V HA -0.315 3.730 4.120 -0.124 0.000 0.247 42 V C 2.426 178.393 176.094 -0.213 0.000 1.051 42 V CA 2.446 64.534 62.300 -0.353 0.000 1.018 42 V CB -0.512 30.864 31.823 -0.745 0.000 0.641 42 V HN 0.752 nan 8.190 nan 0.000 0.445 43 S N -0.246 115.380 115.700 -0.122 0.000 2.382 43 S HA -0.251 4.144 4.470 -0.124 0.000 0.228 43 S C 1.696 176.284 174.600 -0.020 0.000 1.027 43 S CA 1.628 59.797 58.200 -0.052 0.000 0.991 43 S CB -0.595 62.590 63.200 -0.026 0.000 0.823 43 S HN 0.577 nan 8.310 nan 0.000 0.469 44 D N 1.970 122.371 120.400 0.002 0.000 2.117 44 D HA -0.045 4.521 4.640 -0.124 0.000 0.197 44 D C 1.971 178.264 176.300 -0.013 0.000 0.987 44 D CA 0.918 54.922 54.000 0.008 0.000 0.829 44 D CB -0.566 40.248 40.800 0.025 0.000 0.961 44 D HN 0.471 nan 8.370 nan 0.000 0.460 45 N N 0.257 118.940 118.700 -0.028 0.000 2.188 45 N HA -0.089 4.577 4.740 -0.124 0.000 0.184 45 N C 2.006 177.498 175.510 -0.031 0.000 1.018 45 N CA 0.436 53.462 53.050 -0.039 0.000 0.858 45 N CB 0.181 38.631 38.487 -0.063 0.000 0.989 45 N HN 0.052 nan 8.380 nan 0.000 0.426 46 V N 2.205 122.103 119.914 -0.027 0.000 2.255 46 V HA -0.245 3.800 4.120 -0.124 0.000 0.247 46 V C 2.218 178.314 176.094 0.004 0.000 1.051 46 V CA 1.634 63.937 62.300 0.006 0.000 1.018 46 V CB -0.404 31.442 31.823 0.037 0.000 0.641 46 V HN 0.286 nan 8.190 nan 0.000 0.445 47 K N 0.129 120.530 120.400 0.001 0.000 2.074 47 K HA -0.273 3.973 4.320 -0.124 0.000 0.209 47 K C 2.246 178.844 176.600 -0.003 0.000 1.048 47 K CA 1.860 58.148 56.287 0.002 0.000 0.926 47 K CB -0.290 32.213 32.500 0.004 0.000 0.713 47 K HN 0.378 nan 8.250 nan 0.000 0.444 48 K N 1.546 121.941 120.400 -0.008 0.000 2.209 48 K HA -0.139 4.107 4.320 -0.124 0.000 0.204 48 K C 1.251 177.844 176.600 -0.010 0.000 1.048 48 K CA 1.340 57.620 56.287 -0.011 0.000 0.940 48 K CB 0.195 32.684 32.500 -0.018 0.000 0.729 48 K HN 0.033 nan 8.250 nan 0.000 0.451 49 K N 0.275 120.669 120.400 -0.009 0.000 2.374 49 K HA 0.167 4.413 4.320 -0.124 0.000 0.196 49 K C 0.081 176.677 176.600 -0.006 0.000 1.023 49 K CA -0.116 56.166 56.287 -0.008 0.000 1.103 49 K CB 0.441 32.936 32.500 -0.009 0.000 0.848 49 K HN 0.120 nan 8.250 nan 0.000 0.528 50 L N 2.354 123.575 121.223 -0.005 0.000 2.375 50 L HA 0.269 4.534 4.340 -0.124 0.000 0.271 50 L C -2.186 174.680 176.870 -0.007 0.000 1.107 50 L CA -2.300 52.537 54.840 -0.005 0.000 0.806 50 L CB 0.263 42.321 42.059 -0.001 0.000 1.146 50 L HN -0.205 nan 8.230 nan 0.000 0.447 51 P HA -0.046 nan 4.420 nan 0.000 0.266 51 P C -0.386 176.910 177.300 -0.006 0.000 1.195 51 P CA -0.172 62.922 63.100 -0.009 0.000 0.768 51 P CB 0.361 32.054 31.700 -0.012 0.000 0.838 52 E N 2.084 122.281 120.200 -0.005 0.000 2.529 52 E HA 0.015 4.291 4.350 -0.124 0.000 0.259 52 E C 1.189 177.787 176.600 -0.003 0.000 0.966 52 E CA 1.513 57.911 56.400 -0.003 0.000 0.937 52 E CB -0.260 29.438 29.700 -0.003 0.000 0.923 52 E HN 0.794 nan 8.360 nan 0.000 0.468 53 G N 3.536 112.335 108.800 -0.001 0.000 2.175 53 G HA2 -0.243 3.642 3.960 -0.124 0.000 0.244 53 G HA3 -0.243 3.642 3.960 -0.124 0.000 0.244 53 G C 0.397 175.297 174.900 0.000 0.000 0.982 53 G CA 0.317 45.417 45.100 -0.000 0.000 0.641 53 G HN 0.608 nan 8.290 nan 0.000 0.527 54 T N 1.463 116.016 114.554 -0.001 0.000 2.888 54 T HA 0.358 4.633 4.350 -0.124 0.000 0.301 54 T C 0.534 175.234 174.700 0.001 0.000 1.001 54 T CA 0.586 62.686 62.100 -0.000 0.000 1.147 54 T CB 1.371 70.239 68.868 -0.001 0.000 0.931 54 T HN 0.480 nan 8.240 nan 0.000 0.541 55 K N 3.474 123.874 120.400 0.001 0.000 2.339 55 K HA 0.403 4.648 4.320 -0.124 0.000 0.286 55 K C -0.438 176.158 176.600 -0.007 0.000 1.050 55 K CA -0.299 55.986 56.287 -0.002 0.000 0.956 55 K CB 0.425 32.923 32.500 -0.003 0.000 0.990 55 K HN 0.557 nan 8.250 nan 0.000 0.475 56 M N 3.443 123.037 119.600 -0.009 0.000 2.259 56 M HA 0.288 4.694 4.480 -0.124 0.000 0.304 56 M C -1.467 174.811 176.300 -0.036 0.000 1.019 56 M CA -0.128 55.162 55.300 -0.016 0.000 0.922 56 M CB 2.203 34.804 32.600 0.001 0.000 1.600 56 M HN 0.543 nan 8.290 nan 0.000 0.433 57 T N 3.794 118.292 114.554 -0.093 0.000 2.876 57 T HA 0.494 4.769 4.350 -0.124 0.000 0.289 57 T C -1.383 173.190 174.700 -0.212 0.000 1.014 57 T CA -0.800 61.197 62.100 -0.173 0.000 0.986 57 T CB 1.708 70.374 68.868 -0.336 0.000 1.021 57 T HN 0.626 nan 8.240 nan 0.000 0.458 58 K N 2.385 122.745 120.400 -0.067 0.000 2.463 58 K HA 0.551 4.797 4.320 -0.124 0.000 0.255 58 K C -1.708 175.132 176.600 0.401 0.000 0.942 58 K CA -0.659 55.668 56.287 0.066 0.000 0.814 58 K CB 0.911 33.507 32.500 0.160 0.000 1.122 58 K HN 0.424 nan 8.250 nan 0.000 0.425 59 Y N 1.538 121.902 120.300 0.108 0.000 2.509 59 Y HA 0.309 4.782 4.550 -0.130 0.000 0.341 59 Y C 0.247 176.168 175.900 0.035 0.000 1.038 59 Y CA -1.228 56.971 58.100 0.165 0.000 1.089 59 Y CB 1.244 39.668 38.460 -0.060 0.000 1.241 59 Y HN 0.557 nan 8.280 nan 0.000 0.468 60 H N 1.761 120.806 119.070 -0.042 0.000 2.483 60 H HA 0.636 5.125 4.556 -0.112 0.000 0.338 60 H C -1.019 174.159 175.328 -0.251 0.000 1.152 60 H CA -0.533 55.167 56.048 -0.580 0.000 1.264 60 H CB 1.877 31.260 29.762 -0.632 0.000 1.510 60 H HN 0.536 nan 8.280 nan 0.000 0.530 61 V N 1.850 121.312 119.914 -0.753 0.000 2.715 61 V HA 0.269 4.314 4.120 -0.124 0.000 0.310 61 V C 0.600 176.410 176.094 -0.473 0.000 1.054 61 V CA -0.686 61.231 62.300 -0.638 0.000 0.928 61 V CB 1.733 32.976 31.823 -0.966 0.000 1.007 61 V HN 0.927 nan 8.190 nan 0.000 0.437 62 E N 2.617 122.627 120.200 -0.317 0.000 2.489 62 E HA 0.101 4.376 4.350 -0.124 0.000 0.193 62 E C 1.078 177.730 176.600 0.087 0.000 1.057 62 E CA 0.616 57.005 56.400 -0.017 0.000 0.866 62 E CB -0.441 29.292 29.700 0.055 0.000 0.916 62 E HN 0.695 nan 8.360 nan 0.000 0.500 63 F N 1.142 121.065 119.950 -0.044 0.000 2.091 63 F HA -0.102 4.411 4.527 -0.024 0.000 0.299 63 F C 1.095 176.855 175.800 -0.066 0.000 1.103 63 F CA 0.128 58.095 58.000 -0.055 0.000 1.228 63 F CB -0.143 38.816 39.000 -0.069 0.000 0.984 63 F HN -0.008 nan 8.300 nan 0.000 0.477 64 L N -0.247 121.045 121.223 0.115 0.000 2.357 64 L HA 0.570 4.835 4.340 -0.124 0.000 0.273 64 L C 0.425 177.138 176.870 -0.262 0.000 1.080 64 L CA -0.355 54.470 54.840 -0.026 0.000 0.803 64 L CB 1.004 43.082 42.059 0.031 0.000 1.174 64 L HN 0.303 nan 8.230 nan 0.000 0.443 65 G N 2.613 111.081 108.800 -0.552 0.000 2.733 65 G HA2 -0.137 3.748 3.960 -0.124 0.000 0.686 65 G HA3 -0.137 3.748 3.960 -0.124 0.000 0.686 65 G C -2.108 172.492 174.900 -0.501 0.000 1.373 65 G CA -0.532 43.847 45.100 -1.201 0.000 0.838 65 G HN 0.525 nan 8.290 nan 0.000 0.588 66 P HA 0.010 nan 4.420 nan 0.000 0.221 66 P C 1.362 178.706 177.300 0.072 0.000 1.150 66 P CA 1.081 64.153 63.100 -0.048 0.000 0.800 66 P CB 0.146 31.854 31.700 0.013 0.000 0.787 67 L N -0.971 120.382 121.223 0.216 0.000 3.062 67 L HA 0.349 4.615 4.340 -0.124 0.000 0.255 67 L C 2.163 179.244 176.870 0.351 0.000 1.274 67 L CA -0.231 54.775 54.840 0.278 0.000 1.047 67 L CB -0.340 41.888 42.059 0.281 0.000 1.402 67 L HN -0.074 nan 8.230 nan 0.000 0.550 68 G N 0.329 109.307 108.800 0.296 0.000 2.469 68 G HA2 -0.240 3.646 3.960 -0.124 0.000 0.219 68 G HA3 -0.240 3.646 3.960 -0.124 0.000 0.219 68 G C 1.733 176.774 174.900 0.236 0.000 1.150 68 G CA 0.587 45.871 45.100 0.307 0.000 0.763 68 G HN 0.165 nan 8.290 nan 0.000 0.561 69 K N 0.489 120.987 120.400 0.163 0.000 2.025 69 K HA -0.043 4.202 4.320 -0.124 0.000 0.207 69 K C 2.508 179.184 176.600 0.126 0.000 1.049 69 K CA 1.352 57.709 56.287 0.116 0.000 0.933 69 K CB -0.374 32.179 32.500 0.088 0.000 0.714 69 K HN 0.294 nan 8.250 nan 0.000 0.438 70 E N 0.951 121.265 120.200 0.190 0.000 2.110 70 E HA -0.099 4.177 4.350 -0.124 0.000 0.193 70 E C 2.055 178.813 176.600 0.263 0.000 0.988 70 E CA 0.761 57.337 56.400 0.293 0.000 0.804 70 E CB -0.183 29.703 29.700 0.310 0.000 0.745 70 E HN 0.163 nan 8.360 nan 0.000 0.458 71 L N 0.167 121.497 121.223 0.178 0.000 2.217 71 L HA -0.103 4.162 4.340 -0.124 0.000 0.211 71 L C 2.096 178.880 176.870 -0.143 0.000 1.107 71 L CA 1.072 55.935 54.840 0.039 0.000 0.783 71 L CB -0.267 41.797 42.059 0.008 0.000 0.919 71 L HN 0.169 nan 8.230 nan 0.000 0.442 72 T N -1.331 113.223 114.554 -0.001 0.000 2.821 72 T HA -0.245 4.031 4.350 -0.124 0.000 0.267 72 T C 1.815 176.531 174.700 0.026 0.000 1.046 72 T CA 1.200 63.351 62.100 0.084 0.000 1.139 72 T CB -0.052 68.908 68.868 0.153 0.000 0.871 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 Q N 0.556 120.308 119.800 -0.081 0.000 2.119 73 Q HA -0.009 4.257 4.340 -0.124 0.000 0.201 73 Q C 2.448 178.317 176.000 -0.219 0.000 0.972 73 Q CA 1.259 56.870 55.803 -0.320 0.000 0.847 73 Q CB -0.257 28.038 28.738 -0.739 0.000 0.903 73 Q HN 0.531 nan 8.270 nan 0.000 0.433 74 A N 0.640 123.513 122.820 0.087 0.000 1.933 74 A HA -0.199 4.046 4.320 -0.124 0.000 0.218 74 A C 1.830 179.614 177.584 0.333 0.000 1.175 74 A CA 1.118 53.302 52.037 0.244 0.000 0.628 74 A CB -1.314 17.919 19.000 0.390 0.000 0.814 74 A HN 0.813 nan 8.150 nan 0.000 0.444 75 W N 0.703 122.084 121.300 0.136 0.000 2.363 75 W HA -0.160 4.431 4.660 -0.115 0.000 0.296 75 W C 2.254 178.858 176.519 0.142 0.000 1.212 75 W CA 1.549 59.024 57.345 0.217 0.000 1.260 75 W CB -0.119 29.440 29.460 0.165 0.000 1.131 75 W HN 0.439 nan 8.180 nan 0.000 0.530 76 A N 0.359 123.184 122.820 0.008 0.000 1.908 76 A HA -0.200 4.045 4.320 -0.124 0.000 0.218 76 A C 2.037 179.510 177.584 -0.186 0.000 1.181 76 A CA 2.195 54.142 52.037 -0.149 0.000 0.627 76 A CB -1.167 17.724 19.000 -0.182 0.000 0.818 76 A HN 0.131 nan 8.150 nan 0.000 0.445 77 V N -0.151 119.669 119.914 -0.158 0.000 2.343 77 V HA -0.274 3.772 4.120 -0.124 0.000 0.247 77 V C 3.065 179.139 176.094 -0.033 0.000 1.051 77 V CA 1.984 64.191 62.300 -0.154 0.000 1.036 77 V CB -1.268 30.367 31.823 -0.312 0.000 0.654 77 V HN 0.635 nan 8.190 nan 0.000 0.451 78 A N -0.584 122.266 122.820 0.050 0.000 1.883 78 A HA -0.266 3.979 4.320 -0.124 0.000 0.217 78 A C 2.250 179.677 177.584 -0.261 0.000 1.186 78 A CA 2.396 54.418 52.037 -0.024 0.000 0.624 78 A CB -0.484 18.416 19.000 -0.166 0.000 0.822 78 A HN 0.502 nan 8.150 nan 0.000 0.444 79 M N -0.717 118.621 119.600 -0.436 0.000 2.099 79 M HA -0.128 4.278 4.480 -0.124 0.000 0.262 79 M C 2.584 178.794 176.300 -0.150 0.000 1.067 79 M CA 1.382 56.493 55.300 -0.315 0.000 1.124 79 M CB -0.478 31.943 32.600 -0.298 0.000 1.353 79 M HN 0.482 nan 8.290 nan 0.000 0.410 80 A N 0.455 123.197 122.820 -0.131 0.000 1.917 80 A HA -0.149 4.097 4.320 -0.124 0.000 0.219 80 A C 1.995 179.552 177.584 -0.046 0.000 1.182 80 A CA 1.578 53.567 52.037 -0.080 0.000 0.633 80 A CB -0.872 18.072 19.000 -0.092 0.000 0.819 80 A HN 0.509 nan 8.150 nan 0.000 0.448 81 L N -1.501 119.702 121.223 -0.034 0.000 2.567 81 L HA 0.229 4.495 4.340 -0.124 0.000 0.225 81 L C 1.481 178.351 176.870 -0.000 0.000 1.119 81 L CA 0.389 55.231 54.840 0.003 0.000 0.871 81 L CB -0.208 41.881 42.059 0.049 0.000 1.036 81 L HN 0.577 nan 8.230 nan 0.000 0.459 82 G N 1.269 110.050 108.800 -0.031 0.000 2.272 82 G HA2 -0.244 3.642 3.960 -0.124 0.000 0.280 82 G HA3 -0.244 3.642 3.960 -0.124 0.000 0.280 82 G C 0.480 175.370 174.900 -0.018 0.000 1.067 82 G CA 0.404 45.485 45.100 -0.032 0.000 0.902 82 G HN 0.348 nan 8.290 nan 0.000 0.500 83 V N -3.487 116.414 119.914 -0.021 0.000 3.085 83 V HA 0.495 4.541 4.120 -0.124 0.000 0.345 83 V C 1.553 177.628 176.094 -0.031 0.000 1.397 83 V CA 0.797 63.095 62.300 -0.004 0.000 1.165 83 V CB 0.368 32.217 31.823 0.042 0.000 1.153 83 V HN 0.243 nan 8.190 nan 0.000 0.495 84 E N 1.072 121.237 120.200 -0.057 0.000 2.097 84 E HA -0.204 4.071 4.350 -0.124 0.000 0.196 84 E C 1.545 178.212 176.600 0.113 0.000 1.000 84 E CA 2.111 58.510 56.400 -0.000 0.000 0.804 84 E CB -0.176 29.528 29.700 0.007 0.000 0.740 84 E HN 0.606 nan 8.360 nan 0.000 0.454 85 D N 0.013 120.456 120.400 0.071 0.000 2.264 85 D HA -0.080 4.485 4.640 -0.124 0.000 0.208 85 D C 1.435 177.764 176.300 0.049 0.000 0.966 85 D CA 0.825 54.871 54.000 0.076 0.000 0.864 85 D CB -0.003 40.831 40.800 0.055 0.000 0.933 85 D HN 0.150 nan 8.370 nan 0.000 0.499 86 K N 0.009 120.415 120.400 0.010 0.000 2.167 86 K HA -0.021 4.225 4.320 -0.124 0.000 0.203 86 K C 1.867 178.421 176.600 -0.077 0.000 1.052 86 K CA 0.787 57.057 56.287 -0.027 0.000 0.956 86 K CB 0.498 32.973 32.500 -0.041 0.000 0.735 86 K HN 0.145 nan 8.250 nan 0.000 0.451 87 V N -3.306 116.541 119.914 -0.112 0.000 3.645 87 V HA 0.095 4.141 4.120 -0.124 0.000 0.275 87 V C 1.603 177.638 176.094 -0.097 0.000 1.356 87 V CA 0.231 62.375 62.300 -0.260 0.000 1.051 87 V CB 0.379 31.774 31.823 -0.713 0.000 0.828 87 V HN -0.014 nan 8.190 nan 0.000 0.441 88 T N 1.745 116.381 114.554 0.137 0.000 2.674 88 T HA -0.129 4.146 4.350 -0.124 0.000 0.265 88 T C 1.956 176.823 174.700 0.278 0.000 1.039 88 T CA 2.281 64.580 62.100 0.332 0.000 1.150 88 T CB -0.236 68.859 68.868 0.379 0.000 0.864 88 T HN 0.359 nan 8.240 nan 0.000 0.427 89 V N 2.271 122.313 119.914 0.214 0.000 2.307 89 V HA -0.083 3.962 4.120 -0.124 0.000 0.245 89 V C -0.554 175.585 176.094 0.075 0.000 1.045 89 V CA 1.584 64.004 62.300 0.201 0.000 1.024 89 V CB -1.558 30.364 31.823 0.166 0.000 0.651 89 V HN 0.350 nan 8.190 nan 0.000 0.449 90 P HA -0.150 nan 4.420 nan 0.000 0.216 90 P C 1.899 179.100 177.300 -0.165 0.000 1.150 90 P CA 1.483 64.538 63.100 -0.075 0.000 0.843 90 P CB -0.034 31.598 31.700 -0.115 0.000 0.787 91 L N -3.037 117.997 121.223 -0.314 0.000 2.072 91 L HA -0.128 4.138 4.340 -0.124 0.000 0.205 91 L C 2.319 178.906 176.870 -0.472 0.000 1.079 91 L CA 1.193 55.670 54.840 -0.606 0.000 0.752 91 L CB -0.814 40.433 42.059 -1.354 0.000 0.906 91 L HN -0.104 nan 8.230 nan 0.000 0.436 92 F N 0.686 120.480 119.950 -0.260 0.000 2.126 92 F HA -0.238 4.210 4.527 -0.131 0.000 0.299 92 F C 2.576 178.153 175.800 -0.371 0.000 1.096 92 F CA 1.526 59.299 58.000 -0.378 0.000 1.255 92 F CB -0.429 38.003 39.000 -0.947 0.000 0.997 92 F HN 0.102 nan 8.300 nan 0.000 0.479 93 E N -0.356 119.823 120.200 -0.035 0.000 2.072 93 E HA -0.183 4.092 4.350 -0.124 0.000 0.191 93 E C 2.398 179.025 176.600 0.044 0.000 0.985 93 E CA 1.030 57.483 56.400 0.088 0.000 0.801 93 E CB -0.364 29.396 29.700 0.101 0.000 0.750 93 E HN 0.367 nan 8.360 nan 0.000 0.452 94 A N 0.866 123.663 122.820 -0.038 0.000 1.930 94 A HA -0.104 4.141 4.320 -0.124 0.000 0.217 94 A C 2.450 180.004 177.584 -0.049 0.000 1.175 94 A CA 0.965 52.972 52.037 -0.051 0.000 0.627 94 A CB -0.391 18.549 19.000 -0.100 0.000 0.815 94 A HN 0.097 nan 8.150 nan 0.000 0.443 95 V N -0.478 119.380 119.914 -0.093 0.000 2.346 95 V HA -0.210 3.835 4.120 -0.124 0.000 0.244 95 V C 2.432 178.540 176.094 0.024 0.000 1.037 95 V CA 2.120 64.352 62.300 -0.112 0.000 1.029 95 V CB -0.613 31.036 31.823 -0.289 0.000 0.663 95 V HN 0.639 nan 8.190 nan 0.000 0.454 96 Q N -1.416 118.452 119.800 0.112 0.000 2.392 96 Q HA 0.073 4.338 4.340 -0.124 0.000 0.219 96 Q C 1.947 178.064 176.000 0.195 0.000 0.895 96 Q CA 0.293 56.221 55.803 0.209 0.000 0.929 96 Q CB 0.378 29.333 28.738 0.362 0.000 1.077 96 Q HN 0.432 nan 8.270 nan 0.000 0.532 97 K N 0.138 120.649 120.400 0.185 0.000 2.218 97 K HA 0.050 4.295 4.320 -0.124 0.000 0.214 97 K C 2.212 178.868 176.600 0.092 0.000 1.033 97 K CA 1.707 58.083 56.287 0.149 0.000 0.949 97 K CB -0.703 31.903 32.500 0.176 0.000 0.993 97 K HN 0.172 nan 8.250 nan 0.000 0.464 98 T N -0.267 114.331 114.554 0.074 0.000 3.055 98 T HA -0.043 4.232 4.350 -0.124 0.000 0.265 98 T C 0.536 175.261 174.700 0.041 0.000 1.111 98 T CA 0.309 62.437 62.100 0.047 0.000 1.118 98 T CB -0.161 68.725 68.868 0.031 0.000 0.909 98 T HN 0.285 nan 8.240 nan 0.000 0.501 99 Q N 0.994 120.823 119.800 0.047 0.000 2.468 99 Q HA -0.156 4.110 4.340 -0.124 0.000 0.289 99 Q C 0.373 176.391 176.000 0.029 0.000 1.299 99 Q CA 0.881 56.712 55.803 0.048 0.000 0.838 99 Q CB -2.433 26.342 28.738 0.061 0.000 1.195 99 Q HN 0.892 nan 8.270 nan 0.000 0.456 100 T N -4.609 109.951 114.554 0.009 0.000 3.122 100 T HA 0.324 4.600 4.350 -0.124 0.000 0.250 100 T C 0.476 175.168 174.700 -0.014 0.000 1.067 100 T CA -0.108 61.990 62.100 -0.003 0.000 0.966 100 T CB 0.532 69.392 68.868 -0.012 0.000 1.002 100 T HN 0.109 nan 8.240 nan 0.000 0.542 101 V N 2.882 122.789 119.914 -0.012 0.000 2.259 101 V HA 0.346 4.391 4.120 -0.124 0.000 0.267 101 V C 0.289 176.402 176.094 0.032 0.000 1.051 101 V CA -0.409 61.882 62.300 -0.016 0.000 0.830 101 V CB 0.905 32.690 31.823 -0.063 0.000 1.080 101 V HN 0.340 nan 8.190 nan 0.000 0.467 102 Q N 1.833 121.650 119.800 0.028 0.000 2.185 102 Q HA 0.264 4.530 4.340 -0.124 0.000 0.234 102 Q C 0.626 176.649 176.000 0.039 0.000 0.819 102 Q CA 0.202 56.033 55.803 0.047 0.000 0.961 102 Q CB 1.665 30.424 28.738 0.034 0.000 1.140 102 Q HN 0.803 nan 8.270 nan 0.000 0.492 103 S N -1.998 113.712 115.700 0.017 0.000 2.625 103 S HA 0.695 5.090 4.470 -0.124 0.000 0.271 103 S C 0.616 175.203 174.600 -0.022 0.000 1.161 103 S CA -0.220 57.982 58.200 0.004 0.000 0.820 103 S CB 1.281 64.471 63.200 -0.017 0.000 1.137 103 S HN -0.015 nan 8.310 nan 0.000 0.470 104 A N 1.008 123.803 122.820 -0.041 0.000 1.940 104 A HA 0.222 4.468 4.320 -0.124 0.000 0.219 104 A C 2.298 179.761 177.584 -0.202 0.000 1.176 104 A CA 2.078 54.041 52.037 -0.123 0.000 0.631 104 A CB -1.630 17.262 19.000 -0.180 0.000 0.814 104 A HN 1.588 nan 8.150 nan 0.000 0.446 105 A N 0.024 122.746 122.820 -0.164 0.000 1.933 105 A HA -0.196 4.050 4.320 -0.124 0.000 0.218 105 A C 1.728 179.218 177.584 -0.156 0.000 1.175 105 A CA 1.846 53.779 52.037 -0.172 0.000 0.628 105 A CB -0.516 18.411 19.000 -0.121 0.000 0.814 105 A HN 0.484 nan 8.150 nan 0.000 0.444 106 D N 0.014 120.349 120.400 -0.108 0.000 2.178 106 D HA -0.090 4.476 4.640 -0.124 0.000 0.202 106 D C 1.848 178.088 176.300 -0.100 0.000 0.974 106 D CA 1.050 54.998 54.000 -0.088 0.000 0.841 106 D CB -0.297 40.472 40.800 -0.052 0.000 0.953 106 D HN 0.560 nan 8.370 nan 0.000 0.478 107 I N 0.657 121.165 120.570 -0.103 0.000 2.179 107 I HA -0.221 3.874 4.170 -0.124 0.000 0.242 107 I C 2.655 178.681 176.117 -0.151 0.000 1.088 107 I CA 0.767 62.031 61.300 -0.061 0.000 1.357 107 I CB -0.215 37.786 38.000 0.002 0.000 1.051 107 I HN -0.092 nan 8.210 nan 0.000 0.409 108 R N 1.669 121.926 120.500 -0.405 0.000 2.103 108 R HA -0.261 4.005 4.340 -0.124 0.000 0.242 108 R C 2.349 178.400 176.300 -0.415 0.000 1.142 108 R CA 2.003 57.620 56.100 -0.805 0.000 0.960 108 R CB -0.214 29.681 30.300 -0.675 0.000 0.858 108 R HN 0.246 nan 8.270 nan 0.000 0.439 109 K N 0.041 120.301 120.400 -0.232 0.000 2.103 109 K HA -0.114 4.132 4.320 -0.124 0.000 0.207 109 K C 1.833 178.379 176.600 -0.089 0.000 1.048 109 K CA 1.589 57.793 56.287 -0.139 0.000 0.930 109 K CB 0.057 32.496 32.500 -0.103 0.000 0.716 109 K HN 0.093 nan 8.250 nan 0.000 0.444 110 V N 0.883 120.759 119.914 -0.063 0.000 2.295 110 V HA -0.224 3.821 4.120 -0.124 0.000 0.246 110 V C 2.059 178.124 176.094 -0.048 0.000 1.049 110 V CA 1.730 63.996 62.300 -0.057 0.000 1.024 110 V CB -0.614 31.161 31.823 -0.080 0.000 0.648 110 V HN 0.226 nan 8.190 nan 0.000 0.447 111 F N 0.011 119.836 119.950 -0.209 0.000 2.102 111 F HA -0.156 4.295 4.527 -0.127 0.000 0.298 111 F C 2.358 178.083 175.800 -0.125 0.000 1.105 111 F CA 1.605 59.515 58.000 -0.151 0.000 1.239 111 F CB -0.932 37.945 39.000 -0.206 0.000 0.991 111 F HN -0.078 nan 8.300 nan 0.000 0.474 112 V N -0.122 119.800 119.914 0.012 0.000 2.343 112 V HA -0.276 3.770 4.120 -0.124 0.000 0.247 112 V C 1.886 177.970 176.094 -0.017 0.000 1.051 112 V CA 2.056 64.347 62.300 -0.016 0.000 1.036 112 V CB -0.548 31.236 31.823 -0.065 0.000 0.654 112 V HN 0.231 nan 8.190 nan 0.000 0.451 113 D N 0.403 120.783 120.400 -0.034 0.000 2.219 113 D HA -0.054 4.512 4.640 -0.124 0.000 0.205 113 D C 1.952 178.233 176.300 -0.032 0.000 0.970 113 D CA 1.386 55.366 54.000 -0.033 0.000 0.851 113 D CB -0.127 40.650 40.800 -0.039 0.000 0.943 113 D HN 0.473 nan 8.370 nan 0.000 0.488 114 A N -0.514 122.278 122.820 -0.046 0.000 2.238 114 A HA 0.426 4.672 4.320 -0.124 0.000 0.208 114 A C 1.723 179.292 177.584 -0.024 0.000 1.177 114 A CA 1.009 53.014 52.037 -0.054 0.000 0.804 114 A CB -0.054 18.875 19.000 -0.119 0.000 0.823 114 A HN 0.237 nan 8.150 nan 0.000 0.482 115 G N -1.820 106.978 108.800 -0.003 0.000 2.179 115 G HA2 -0.178 3.707 3.960 -0.124 0.000 0.220 115 G HA3 -0.178 3.707 3.960 -0.124 0.000 0.220 115 G C 0.107 175.030 174.900 0.039 0.000 0.990 115 G CA -0.026 45.082 45.100 0.014 0.000 0.646 115 G HN 0.736 nan 8.290 nan 0.000 0.517 116 V N 2.476 122.431 119.914 0.070 0.000 2.488 116 V HA 0.353 4.399 4.120 -0.124 0.000 0.277 116 V C 0.739 176.900 176.094 0.112 0.000 1.046 116 V CA -0.798 61.580 62.300 0.131 0.000 0.986 116 V CB 1.407 33.395 31.823 0.276 0.000 0.989 116 V HN 0.210 nan 8.190 nan 0.000 0.475 117 K N 3.941 124.399 120.400 0.097 0.000 2.451 117 K HA 0.112 4.358 4.320 -0.124 0.000 0.280 117 K C 1.498 178.153 176.600 0.093 0.000 1.020 117 K CA 0.584 56.915 56.287 0.073 0.000 1.008 117 K CB 0.713 33.249 32.500 0.059 0.000 0.917 117 K HN 0.860 nan 8.250 nan 0.000 0.478 118 G N 3.304 112.136 108.800 0.054 0.000 2.469 118 G HA2 -0.295 3.591 3.960 -0.124 0.000 0.219 118 G HA3 -0.295 3.591 3.960 -0.124 0.000 0.219 118 G C 1.208 176.161 174.900 0.088 0.000 1.150 118 G CA 0.658 45.786 45.100 0.048 0.000 0.763 118 G HN 0.709 nan 8.290 nan 0.000 0.561 119 E N 0.266 120.504 120.200 0.064 0.000 2.150 119 E HA -0.080 4.195 4.350 -0.124 0.000 0.193 119 E C 2.031 178.674 176.600 0.072 0.000 0.985 119 E CA 0.880 57.315 56.400 0.058 0.000 0.814 119 E CB 0.010 29.733 29.700 0.037 0.000 0.752 119 E HN 0.334 nan 8.360 nan 0.000 0.466 120 D N 0.026 120.478 120.400 0.086 0.000 2.149 120 D HA -0.152 4.413 4.640 -0.124 0.000 0.201 120 D C 1.674 178.032 176.300 0.096 0.000 0.972 120 D CA 0.791 54.840 54.000 0.081 0.000 0.835 120 D CB -0.321 40.529 40.800 0.084 0.000 0.966 120 D HN 0.194 nan 8.370 nan 0.000 0.476 121 Y N 2.081 122.388 120.300 0.011 0.000 2.128 121 Y HA -0.230 4.244 4.550 -0.126 0.000 0.284 121 Y C 1.752 177.651 175.900 -0.002 0.000 1.154 121 Y CA 1.798 59.882 58.100 -0.027 0.000 1.149 121 Y CB -0.015 38.393 38.460 -0.086 0.000 0.976 121 Y HN -0.160 nan 8.280 nan 0.000 0.505 122 D N 0.047 120.537 120.400 0.150 0.000 2.097 122 D HA -0.181 4.385 4.640 -0.124 0.000 0.195 122 D C 2.299 178.632 176.300 0.054 0.000 0.989 122 D CA 1.510 55.561 54.000 0.085 0.000 0.827 122 D CB -0.731 40.113 40.800 0.073 0.000 0.966 122 D HN 0.481 nan 8.370 nan 0.000 0.456 123 A N 1.064 123.906 122.820 0.037 0.000 1.902 123 A HA -0.071 4.175 4.320 -0.124 0.000 0.217 123 A C 2.312 179.895 177.584 -0.002 0.000 1.181 123 A CA 2.365 54.416 52.037 0.025 0.000 0.623 123 A CB -0.739 18.275 19.000 0.023 0.000 0.818 123 A HN 0.245 nan 8.150 nan 0.000 0.443 124 A N -1.398 121.396 122.820 -0.043 0.000 1.898 124 A HA -0.165 4.081 4.320 -0.124 0.000 0.216 124 A C 2.092 179.596 177.584 -0.134 0.000 1.181 124 A CA 1.291 53.270 52.037 -0.097 0.000 0.620 124 A CB -0.919 18.000 19.000 -0.134 0.000 0.819 124 A HN 0.852 nan 8.150 nan 0.000 0.442 125 W N 1.267 122.343 121.300 -0.373 0.000 2.325 125 W HA -0.147 4.437 4.660 -0.126 0.000 0.299 125 W C 0.446 176.844 176.519 -0.201 0.000 1.215 125 W CA 1.837 58.959 57.345 -0.371 0.000 1.244 125 W CB -0.210 29.006 29.460 -0.408 0.000 1.140 125 W HN 0.363 nan 8.180 nan 0.000 0.523 126 N N 0.953 119.679 118.700 0.044 0.000 2.276 126 N HA -0.037 4.629 4.740 -0.124 0.000 0.212 126 N C 0.163 175.655 175.510 -0.030 0.000 1.127 126 N CA 0.556 53.616 53.050 0.016 0.000 0.834 126 N CB 0.349 38.896 38.487 0.100 0.000 1.014 126 N HN -0.033 nan 8.380 nan 0.000 0.491 127 S N -0.602 115.056 115.700 -0.071 0.000 2.646 127 S HA 0.237 4.632 4.470 -0.124 0.000 0.276 127 S C 1.061 175.647 174.600 -0.023 0.000 1.222 127 S CA -0.779 57.408 58.200 -0.022 0.000 1.014 127 S CB 1.138 64.323 63.200 -0.026 0.000 0.991 127 S HN 0.146 nan 8.310 nan 0.000 0.533 128 F N 2.183 122.089 119.950 -0.073 0.000 2.134 128 F HA -0.066 4.388 4.527 -0.121 0.000 0.299 128 F C 1.971 177.722 175.800 -0.081 0.000 1.097 128 F CA 1.697 59.654 58.000 -0.071 0.000 1.264 128 F CB -0.599 38.371 39.000 -0.050 0.000 1.001 128 F HN 0.435 nan 8.300 nan 0.000 0.479 129 V N -0.259 119.659 119.914 0.007 0.000 2.287 129 V HA -0.330 3.716 4.120 -0.124 0.000 0.248 129 V C 2.393 178.351 176.094 -0.228 0.000 1.053 129 V CA 1.831 64.078 62.300 -0.089 0.000 1.027 129 V CB -0.849 30.976 31.823 0.003 0.000 0.646 129 V HN 0.306 nan 8.190 nan 0.000 0.447 130 V N -0.388 119.391 119.914 -0.225 0.000 2.358 130 V HA -0.260 3.786 4.120 -0.124 0.000 0.246 130 V C 2.425 178.316 176.094 -0.338 0.000 1.047 130 V CA 2.255 64.388 62.300 -0.280 0.000 1.035 130 V CB -0.604 31.030 31.823 -0.315 0.000 0.658 130 V HN 0.552 nan 8.190 nan 0.000 0.452 131 K N -0.133 120.046 120.400 -0.369 0.000 2.063 131 K HA -0.221 4.024 4.320 -0.124 0.000 0.208 131 K C 2.494 178.855 176.600 -0.399 0.000 1.048 131 K CA 1.862 57.926 56.287 -0.372 0.000 0.928 131 K CB -0.315 31.976 32.500 -0.349 0.000 0.713 131 K HN 0.408 nan 8.250 nan 0.000 0.442 132 S N 0.596 115.967 115.700 -0.547 0.000 2.368 132 S HA -0.085 4.311 4.470 -0.124 0.000 0.225 132 S C 1.941 176.368 174.600 -0.288 0.000 1.030 132 S CA 0.970 58.892 58.200 -0.463 0.000 0.999 132 S CB -0.189 62.668 63.200 -0.572 0.000 0.844 132 S HN 0.350 nan 8.310 nan 0.000 0.459 133 L N 0.903 121.965 121.223 -0.268 0.000 2.093 133 L HA -0.049 4.216 4.340 -0.124 0.000 0.208 133 L C 2.440 179.160 176.870 -0.250 0.000 1.085 133 L CA 0.799 55.502 54.840 -0.228 0.000 0.755 133 L CB -0.423 41.522 42.059 -0.190 0.000 0.904 133 L HN 0.236 nan 8.230 nan 0.000 0.435 134 V N -0.038 119.732 119.914 -0.240 0.000 2.295 134 V HA -0.314 3.731 4.120 -0.124 0.000 0.246 134 V C 2.738 178.723 176.094 -0.181 0.000 1.049 134 V CA 1.862 64.040 62.300 -0.204 0.000 1.024 134 V CB -0.850 30.845 31.823 -0.215 0.000 0.648 134 V HN 0.501 nan 8.190 nan 0.000 0.447 135 A N -0.523 122.189 122.820 -0.181 0.000 1.908 135 A HA -0.321 3.925 4.320 -0.124 0.000 0.218 135 A C 2.172 179.681 177.584 -0.125 0.000 1.181 135 A CA 2.319 54.275 52.037 -0.136 0.000 0.627 135 A CB -0.576 18.344 19.000 -0.134 0.000 0.818 135 A HN 0.548 nan 8.150 nan 0.000 0.445 136 Q N -0.126 119.575 119.800 -0.165 0.000 2.084 136 Q HA -0.184 4.082 4.340 -0.124 0.000 0.202 136 Q C 2.123 177.980 176.000 -0.238 0.000 0.978 136 Q CA 2.260 57.970 55.803 -0.155 0.000 0.844 136 Q CB -0.479 28.165 28.738 -0.156 0.000 0.898 136 Q HN 0.759 nan 8.270 nan 0.000 0.426 137 Q N -0.187 119.357 119.800 -0.428 0.000 2.084 137 Q HA -0.194 4.072 4.340 -0.124 0.000 0.202 137 Q C 2.044 178.005 176.000 -0.066 0.000 0.978 137 Q CA 1.694 57.227 55.803 -0.449 0.000 0.844 137 Q CB -0.079 28.441 28.738 -0.364 0.000 0.898 137 Q HN 0.550 nan 8.270 nan 0.000 0.426 138 E N 0.725 120.881 120.200 -0.074 0.000 2.072 138 E HA -0.183 4.093 4.350 -0.124 0.000 0.191 138 E C 1.926 178.538 176.600 0.020 0.000 0.985 138 E CA 0.860 57.249 56.400 -0.018 0.000 0.801 138 E CB -0.024 29.661 29.700 -0.026 0.000 0.750 138 E HN 0.177 nan 8.360 nan 0.000 0.452 139 K N 0.924 121.331 120.400 0.010 0.000 2.057 139 K HA -0.123 4.123 4.320 -0.124 0.000 0.207 139 K C 2.149 178.791 176.600 0.071 0.000 1.049 139 K CA 1.142 57.447 56.287 0.029 0.000 0.931 139 K CB -0.089 32.420 32.500 0.015 0.000 0.714 139 K HN 0.082 nan 8.250 nan 0.000 0.440 140 A N 1.083 123.992 122.820 0.149 0.000 1.902 140 A HA -0.099 4.146 4.320 -0.124 0.000 0.217 140 A C 2.334 180.037 177.584 0.199 0.000 1.181 140 A CA 1.858 54.055 52.037 0.265 0.000 0.623 140 A CB -0.815 18.507 19.000 0.536 0.000 0.818 140 A HN 0.492 nan 8.150 nan 0.000 0.443 141 A N -0.187 122.706 122.820 0.121 0.000 1.902 141 A HA 0.181 4.426 4.320 -0.124 0.000 0.217 141 A C 2.511 180.049 177.584 -0.076 0.000 1.181 141 A CA 2.073 53.981 52.037 -0.215 0.000 0.623 141 A CB -1.010 17.845 19.000 -0.242 0.000 0.818 141 A HN 1.031 nan 8.150 nan 0.000 0.443 142 A N 0.074 122.899 122.820 0.009 0.000 1.877 142 A HA -0.176 4.069 4.320 -0.124 0.000 0.216 142 A C 1.758 179.334 177.584 -0.014 0.000 1.186 142 A CA 1.880 53.925 52.037 0.013 0.000 0.620 142 A CB -0.630 18.385 19.000 0.024 0.000 0.822 142 A HN 0.438 nan 8.150 nan 0.000 0.443 143 D N -0.122 120.271 120.400 -0.013 0.000 2.178 143 D HA -0.088 4.477 4.640 -0.124 0.000 0.201 143 D C 1.538 177.803 176.300 -0.058 0.000 0.980 143 D CA 0.958 54.944 54.000 -0.023 0.000 0.842 143 D CB -0.221 40.575 40.800 -0.008 0.000 0.948 143 D HN 0.445 nan 8.370 nan 0.000 0.472 144 L N -0.041 121.114 121.223 -0.114 0.000 2.592 144 L HA 0.090 4.355 4.340 -0.124 0.000 0.227 144 L C 0.154 176.973 176.870 -0.086 0.000 1.127 144 L CA 0.094 54.821 54.840 -0.189 0.000 0.884 144 L CB -0.143 41.604 42.059 -0.520 0.000 1.065 144 L HN -0.057 nan 8.230 nan 0.000 0.457 145 Q N 0.277 120.046 119.800 -0.051 0.000 2.453 145 Q HA -0.222 4.043 4.340 -0.124 0.000 0.294 145 Q C -0.078 175.925 176.000 0.005 0.000 1.295 145 Q CA 0.199 55.993 55.803 -0.016 0.000 0.853 145 Q CB -1.572 27.166 28.738 0.000 0.000 1.193 145 Q HN 0.265 nan 8.270 nan 0.000 0.461 146 L N 0.941 122.159 121.223 -0.009 0.000 2.462 146 L HA -0.048 4.218 4.340 -0.124 0.000 0.272 146 L C 1.034 177.951 176.870 0.079 0.000 1.166 146 L CA 1.126 55.994 54.840 0.047 0.000 0.880 146 L CB 0.709 42.698 42.059 -0.116 0.000 1.142 146 L HN 0.139 nan 8.230 nan 0.000 0.473 147 Q N 4.310 124.155 119.800 0.074 0.000 2.217 147 Q HA 0.454 4.720 4.340 -0.124 0.000 0.217 147 Q C 0.309 176.335 176.000 0.043 0.000 0.844 147 Q CA 0.512 56.305 55.803 -0.016 0.000 0.957 147 Q CB 1.307 30.033 28.738 -0.020 0.000 1.127 147 Q HN 0.865 nan 8.270 nan 0.000 0.503 148 G N -0.000 108.894 108.800 0.157 0.000 2.368 148 G HA2 0.456 4.342 3.960 -0.124 0.000 0.293 148 G HA3 0.456 4.342 3.960 -0.124 0.000 0.293 148 G C -1.503 173.492 174.900 0.158 0.000 1.467 148 G CA -0.149 45.049 45.100 0.163 0.000 0.804 148 G HN 0.059 nan 8.290 nan 0.000 0.535 149 V N -2.561 117.427 119.914 0.124 0.000 3.102 149 V HA 0.938 4.984 4.120 -0.124 0.000 0.312 149 V C -2.679 173.448 176.094 0.056 0.000 1.135 149 V CA -2.512 59.852 62.300 0.106 0.000 1.022 149 V CB 1.677 33.545 31.823 0.075 0.000 1.056 149 V HN 0.665 nan 8.190 nan 0.000 0.436 150 P HA 0.599 nan 4.420 nan 0.000 0.271 150 P C -0.655 176.742 177.300 0.162 0.000 1.218 150 P CA 0.197 63.325 63.100 0.046 0.000 0.780 150 P CB 0.863 32.444 31.700 -0.200 0.000 0.901 151 A N 2.403 125.379 122.820 0.261 0.000 2.515 151 A HA 0.811 5.057 4.320 -0.124 0.000 0.298 151 A C -1.215 176.536 177.584 0.278 0.000 1.059 151 A CA -0.607 51.574 52.037 0.241 0.000 0.698 151 A CB 1.468 20.650 19.000 0.303 0.000 1.289 151 A HN 0.571 nan 8.150 nan 0.000 0.404 152 M N 1.544 121.169 119.600 0.042 0.000 2.433 152 M HA 0.782 5.187 4.480 -0.124 0.000 0.290 152 M C -2.230 173.924 176.300 -0.243 0.000 1.173 152 M CA -0.404 54.948 55.300 0.087 0.000 0.905 152 M CB 1.614 34.345 32.600 0.219 0.000 1.692 152 M HN 0.648 nan 8.290 nan 0.000 0.462 153 F N 2.411 122.472 119.950 0.185 0.000 2.563 153 F HA 0.722 5.166 4.527 -0.139 0.000 0.316 153 F C -0.674 175.198 175.800 0.120 0.000 1.076 153 F CA -0.827 57.272 58.000 0.166 0.000 0.921 153 F CB 2.177 41.290 39.000 0.189 0.000 1.209 153 F HN 0.163 nan 8.300 nan 0.000 0.462 154 V N 2.616 122.715 119.914 0.309 0.000 2.448 154 V HA 0.295 4.341 4.120 -0.124 0.000 0.295 154 V C -0.300 175.924 176.094 0.215 0.000 1.025 154 V CA -1.137 61.298 62.300 0.224 0.000 0.859 154 V CB 1.357 33.288 31.823 0.180 0.000 0.988 154 V HN 0.853 nan 8.190 nan 0.000 0.431 155 N N 3.704 122.483 118.700 0.132 0.000 2.693 155 N HA -0.228 4.438 4.740 -0.124 0.000 0.249 155 N C 1.267 176.797 175.510 0.033 0.000 1.119 155 N CA 1.628 54.721 53.050 0.072 0.000 0.717 155 N CB -1.164 37.366 38.487 0.071 0.000 1.071 155 N HN 1.552 nan 8.380 nan 0.000 0.555 156 G N -1.138 107.703 108.800 0.068 0.000 2.166 156 G HA2 -0.407 3.479 3.960 -0.124 0.000 0.260 156 G HA3 -0.407 3.479 3.960 -0.124 0.000 0.260 156 G C 0.888 175.780 174.900 -0.014 0.000 0.986 156 G CA 1.265 46.380 45.100 0.025 0.000 0.683 156 G HN 0.583 nan 8.290 nan 0.000 0.527 157 K N -1.838 118.514 120.400 -0.082 0.000 2.474 157 K HA 0.307 4.552 4.320 -0.124 0.000 0.202 157 K C -0.155 176.203 176.600 -0.404 0.000 1.248 157 K CA 0.256 56.334 56.287 -0.348 0.000 0.946 157 K CB 0.844 32.926 32.500 -0.696 0.000 1.102 157 K HN 0.363 nan 8.250 nan 0.000 0.541 158 Y N 1.053 121.467 120.300 0.191 0.000 2.425 158 Y HA 0.362 4.836 4.550 -0.126 0.000 0.344 158 Y C -0.563 175.459 175.900 0.204 0.000 0.969 158 Y CA -1.173 57.041 58.100 0.191 0.000 1.052 158 Y CB 1.775 40.272 38.460 0.061 0.000 1.215 158 Y HN -0.163 nan 8.280 nan 0.000 0.451 159 Q N 3.328 123.300 119.800 0.286 0.000 2.322 159 Q HA 0.488 4.753 4.340 -0.124 0.000 0.265 159 Q C -0.978 175.004 176.000 -0.031 0.000 0.985 159 Q CA -0.852 54.908 55.803 -0.072 0.000 0.849 159 Q CB 0.994 29.657 28.738 -0.124 0.000 1.274 159 Q HN 0.577 nan 8.270 nan 0.000 0.449 160 I N 3.330 123.807 120.570 -0.154 0.000 2.692 160 I HA -0.015 4.081 4.170 -0.124 0.000 0.284 160 I C 0.157 176.211 176.117 -0.105 0.000 1.159 160 I CA 0.366 61.576 61.300 -0.149 0.000 1.423 160 I CB 0.157 37.959 38.000 -0.329 0.000 1.380 160 I HN 0.682 nan 8.210 nan 0.000 0.580 161 N N 8.117 126.777 118.700 -0.068 0.000 2.804 161 N HA 0.327 4.992 4.740 -0.124 0.000 0.251 161 N C -1.827 173.700 175.510 0.027 0.000 1.250 161 N CA -1.695 51.351 53.050 -0.006 0.000 0.820 161 N CB 1.165 39.651 38.487 -0.001 0.000 1.156 161 N HN 0.221 nan 8.380 nan 0.000 0.512 162 P HA -0.157 nan 4.420 nan 0.000 0.222 162 P C 0.685 178.131 177.300 0.244 0.000 1.147 162 P CA 1.068 64.347 63.100 0.298 0.000 0.790 162 P CB 0.451 32.520 31.700 0.615 0.000 0.780 163 Q N -0.538 119.342 119.800 0.134 0.000 2.364 163 Q HA -0.026 4.240 4.340 -0.124 0.000 0.209 163 Q C 2.018 178.050 176.000 0.054 0.000 0.977 163 Q CA 1.306 57.154 55.803 0.074 0.000 0.885 163 Q CB -0.561 28.206 28.738 0.047 0.000 0.941 163 Q HN 0.308 nan 8.270 nan 0.000 0.464 164 G N -0.724 108.107 108.800 0.052 0.000 3.126 164 G HA2 0.218 4.103 3.960 -0.124 0.000 0.224 164 G HA3 0.218 4.103 3.960 -0.124 0.000 0.224 164 G C 0.243 175.162 174.900 0.032 0.000 1.142 164 G CA -0.324 44.788 45.100 0.020 0.000 0.759 164 G HN 0.075 nan 8.290 nan 0.000 0.550 165 M N 0.712 120.368 119.600 0.092 0.000 2.342 165 M HA 0.249 4.654 4.480 -0.124 0.000 0.332 165 M C -0.447 175.930 176.300 0.129 0.000 1.166 165 M CA -0.829 54.539 55.300 0.114 0.000 1.086 165 M CB 1.273 33.992 32.600 0.198 0.000 1.541 165 M HN -0.134 nan 8.290 nan 0.000 0.462 166 D N 1.775 122.230 120.400 0.093 0.000 2.472 166 D HA -0.002 4.563 4.640 -0.124 0.000 0.248 166 D C 0.258 176.651 176.300 0.155 0.000 1.174 166 D CA 0.518 54.568 54.000 0.084 0.000 0.883 166 D CB 0.682 41.510 40.800 0.047 0.000 1.149 166 D HN 0.688 nan 8.370 nan 0.000 0.488 167 T N -0.402 114.214 114.554 0.103 0.000 3.331 167 T HA 0.092 4.368 4.350 -0.124 0.000 0.282 167 T C 1.509 176.228 174.700 0.032 0.000 1.010 167 T CA 0.062 62.210 62.100 0.079 0.000 0.928 167 T CB -0.250 68.588 68.868 -0.049 0.000 1.154 167 T HN 0.216 nan 8.240 nan 0.000 0.516 168 S N 1.271 116.995 115.700 0.040 0.000 2.400 168 S HA -0.017 4.378 4.470 -0.124 0.000 0.232 168 S C 1.059 175.669 174.600 0.016 0.000 1.025 168 S CA 0.646 58.858 58.200 0.019 0.000 0.993 168 S CB -0.508 62.703 63.200 0.017 0.000 0.808 168 S HN 0.978 nan 8.310 nan 0.000 0.478 169 S N -1.267 114.452 115.700 0.032 0.000 2.638 169 S HA 0.586 4.982 4.470 -0.124 0.000 0.274 169 S C 0.531 175.163 174.600 0.053 0.000 1.157 169 S CA -0.819 57.397 58.200 0.026 0.000 0.826 169 S CB 0.766 63.979 63.200 0.022 0.000 1.139 169 S HN 0.092 nan 8.310 nan 0.000 0.474 170 M N 0.832 120.455 119.600 0.039 0.000 2.108 170 M HA -0.094 4.311 4.480 -0.124 0.000 0.261 170 M C 1.615 177.973 176.300 0.098 0.000 1.066 170 M CA 2.255 57.596 55.300 0.068 0.000 1.107 170 M CB -0.698 31.920 32.600 0.031 0.000 1.356 170 M HN 0.923 nan 8.290 nan 0.000 0.406 171 D N -0.215 120.217 120.400 0.055 0.000 2.149 171 D HA -0.105 4.460 4.640 -0.124 0.000 0.201 171 D C 1.775 178.096 176.300 0.035 0.000 0.972 171 D CA 0.861 54.882 54.000 0.035 0.000 0.835 171 D CB 0.236 41.045 40.800 0.016 0.000 0.966 171 D HN 0.040 nan 8.370 nan 0.000 0.476 172 V N 0.348 120.294 119.914 0.054 0.000 2.343 172 V HA -0.196 3.849 4.120 -0.124 0.000 0.247 172 V C 2.091 178.232 176.094 0.078 0.000 1.051 172 V CA 1.565 63.895 62.300 0.051 0.000 1.036 172 V CB -0.686 31.168 31.823 0.052 0.000 0.654 172 V HN 0.273 nan 8.190 nan 0.000 0.451 173 F N 0.759 120.694 119.950 -0.025 0.000 2.102 173 F HA -0.170 4.281 4.527 -0.127 0.000 0.298 173 F C 2.230 178.019 175.800 -0.019 0.000 1.105 173 F CA 1.890 59.877 58.000 -0.021 0.000 1.239 173 F CB -0.531 38.446 39.000 -0.039 0.000 0.991 173 F HN -0.031 nan 8.300 nan 0.000 0.474 174 V N 0.675 120.482 119.914 -0.180 0.000 2.343 174 V HA -0.303 3.743 4.120 -0.124 0.000 0.247 174 V C 2.476 178.441 176.094 -0.214 0.000 1.051 174 V CA 2.009 64.126 62.300 -0.305 0.000 1.036 174 V CB -0.781 30.956 31.823 -0.144 0.000 0.654 174 V HN 0.368 nan 8.190 nan 0.000 0.451 175 Q N -0.567 119.162 119.800 -0.118 0.000 2.119 175 Q HA -0.165 4.100 4.340 -0.124 0.000 0.201 175 Q C 2.293 178.238 176.000 -0.091 0.000 0.972 175 Q CA 1.245 57.000 55.803 -0.081 0.000 0.847 175 Q CB -0.466 28.245 28.738 -0.045 0.000 0.903 175 Q HN 0.621 nan 8.270 nan 0.000 0.433 176 Q N -0.483 119.248 119.800 -0.114 0.000 2.084 176 Q HA -0.167 4.098 4.340 -0.124 0.000 0.202 176 Q C 1.953 177.862 176.000 -0.153 0.000 0.978 176 Q CA 1.182 56.914 55.803 -0.118 0.000 0.844 176 Q CB -0.315 28.365 28.738 -0.097 0.000 0.898 176 Q HN 0.422 nan 8.270 nan 0.000 0.426 177 Y N 0.791 120.852 120.300 -0.399 0.000 2.145 177 Y HA -0.214 4.258 4.550 -0.129 0.000 0.286 177 Y C 2.291 178.059 175.900 -0.221 0.000 1.145 177 Y CA 1.557 59.426 58.100 -0.384 0.000 1.148 177 Y CB -0.407 37.672 38.460 -0.635 0.000 0.981 177 Y HN 0.119 nan 8.280 nan 0.000 0.507 178 A N -0.204 122.638 122.820 0.036 0.000 1.902 178 A HA -0.180 4.066 4.320 -0.124 0.000 0.217 178 A C 1.907 179.484 177.584 -0.012 0.000 1.181 178 A CA 1.967 54.015 52.037 0.019 0.000 0.623 178 A CB -0.764 18.224 19.000 -0.020 0.000 0.818 178 A HN 0.487 nan 8.150 nan 0.000 0.443 179 D N -0.595 119.784 120.400 -0.036 0.000 2.178 179 D HA -0.076 4.489 4.640 -0.124 0.000 0.202 179 D C 1.963 178.247 176.300 -0.027 0.000 0.974 179 D CA 1.715 55.697 54.000 -0.031 0.000 0.841 179 D CB -0.550 40.223 40.800 -0.046 0.000 0.953 179 D HN 0.405 nan 8.370 nan 0.000 0.478 180 T N 0.384 114.897 114.554 -0.069 0.000 2.737 180 T HA -0.076 4.199 4.350 -0.124 0.000 0.265 180 T C 2.280 176.941 174.700 -0.064 0.000 1.038 180 T CA 0.747 62.800 62.100 -0.077 0.000 1.144 180 T CB -0.283 68.499 68.868 -0.144 0.000 0.866 180 T HN -0.030 nan 8.240 nan 0.000 0.434 181 V N 2.840 122.712 119.914 -0.071 0.000 2.295 181 V HA -0.247 3.798 4.120 -0.124 0.000 0.246 181 V C 2.502 178.573 176.094 -0.039 0.000 1.049 181 V CA 2.140 64.410 62.300 -0.049 0.000 1.024 181 V CB -0.714 31.114 31.823 0.009 0.000 0.648 181 V HN 0.658 nan 8.190 nan 0.000 0.447 182 K N -0.111 120.281 120.400 -0.013 0.000 2.148 182 K HA -0.242 4.004 4.320 -0.124 0.000 0.204 182 K C 2.232 178.817 176.600 -0.025 0.000 1.050 182 K CA 2.016 58.294 56.287 -0.016 0.000 0.942 182 K CB -0.748 31.750 32.500 -0.003 0.000 0.724 182 K HN 0.487 nan 8.250 nan 0.000 0.446 183 Y N 2.097 122.318 120.300 -0.131 0.000 2.165 183 Y HA -0.133 4.342 4.550 -0.126 0.000 0.286 183 Y C 1.747 177.507 175.900 -0.232 0.000 1.155 183 Y CA 1.483 59.487 58.100 -0.160 0.000 1.164 183 Y CB -0.094 38.266 38.460 -0.167 0.000 0.978 183 Y HN -0.037 nan 8.280 nan 0.000 0.513 184 L N -1.260 119.762 121.223 -0.334 0.000 2.109 184 L HA -0.159 4.107 4.340 -0.124 0.000 0.207 184 L C 2.343 179.039 176.870 -0.289 0.000 1.086 184 L CA 0.793 55.320 54.840 -0.521 0.000 0.760 184 L CB -0.641 41.108 42.059 -0.516 0.000 0.910 184 L HN 0.096 nan 8.230 nan 0.000 0.437 185 V N 0.118 119.934 119.914 -0.163 0.000 2.407 185 V HA -0.314 3.731 4.120 -0.124 0.000 0.248 185 V C 2.106 178.134 176.094 -0.111 0.000 1.055 185 V CA 2.184 64.432 62.300 -0.087 0.000 1.049 185 V CB -0.466 31.328 31.823 -0.047 0.000 0.662 185 V HN 0.498 nan 8.190 nan 0.000 0.455 186 D N -0.245 120.057 120.400 -0.162 0.000 2.178 186 D HA -0.113 4.452 4.640 -0.124 0.000 0.202 186 D C 1.526 177.707 176.300 -0.197 0.000 0.974 186 D CA 0.811 54.718 54.000 -0.156 0.000 0.841 186 D CB 0.078 40.786 40.800 -0.154 0.000 0.953 186 D HN 0.453 nan 8.370 nan 0.000 0.478 187 K N 0.000 120.212 120.400 -0.313 0.000 2.780 187 K HA 0.000 4.246 4.320 -0.124 0.000 0.191 187 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 187 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543