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 3k50_1_A DATA FIRST_RESID 27 DATA SEQUENCE RWPEYYPXXX XDIWIDSVXR QEYLWYRDXP SPAAPDYFQK PEAFLKKAVA DATA SEQUENCE SXDNGFSKID SLLDEPIPSY GFDYTLYKVL DNDTAYNALI SYVVPGSPAE DATA SEQUENCE EAGLQRGHWI XXXNGDYITK KVESELLQGS TRQLQIGVYK EVVXXXXXVT DATA SEQUENCE GGVVPIGETT XPASRSLVDK PVHRFEIIPW NGKKVGYLXY NEFKAGPTTD DATA SEQUENCE SQAYNDDLRR AFRDFQTGGV NEFVLDLRYN TGGSLDCAQL LCTXLAPADK DATA SEQUENCE XNQLLALLRY SDKRVEANQD LTFNPELIQS GANLNLSTVY VLTTNATRGA DATA SEQUENCE AEXVINCLNP YXKVVLIGTK TAGEYVATKP FVHPTDRFIL NLVVCNVYNA DATA SEQUENCE EEKSDYATGF KPTYEYNEDS YLSTYLPFGN TNETLLNAAL KIXSGITD 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.057 176.300 -0.406 0.000 0.893 27 R CA 0.000 55.973 56.100 -0.211 0.000 0.921 27 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 28 W N 1.324 122.615 121.300 -0.015 0.000 2.864 28 W HA 0.757 5.420 4.660 0.005 0.000 0.343 28 W C -2.062 174.409 176.519 -0.079 0.000 1.109 28 W CA -1.599 55.707 57.345 -0.066 0.000 1.192 28 W CB 1.543 30.964 29.460 -0.065 0.000 1.426 28 W HN 0.554 nan 8.180 nan 0.000 0.529 29 P HA 0.230 nan 4.420 nan 0.000 0.276 29 P C -1.199 175.965 177.300 -0.227 0.000 1.261 29 P CA -0.563 62.478 63.100 -0.099 0.000 0.800 29 P CB 0.727 32.128 31.700 -0.499 0.000 1.066 30 E N 0.140 120.273 120.200 -0.112 0.000 1.993 30 E HA 0.169 4.522 4.350 0.005 0.000 0.271 30 E C -0.736 175.762 176.600 -0.170 0.000 1.008 30 E CA -0.328 56.021 56.400 -0.085 0.000 0.814 30 E CB 0.020 29.745 29.700 0.041 0.000 1.098 30 E HN 0.354 nan 8.360 nan 0.000 0.407 31 Y N 1.684 121.985 120.300 0.001 0.000 2.442 31 Y HA -0.008 4.545 4.550 0.005 0.000 0.330 31 Y C 0.518 176.462 175.900 0.074 0.000 1.129 31 Y CA -0.190 57.905 58.100 -0.009 0.000 1.365 31 Y CB 0.128 38.619 38.460 0.052 0.000 1.233 31 Y HN 0.411 nan 8.280 nan 0.000 0.529 32 Y N 3.164 123.593 120.300 0.216 0.000 2.459 32 Y HA 0.158 4.711 4.550 0.005 0.000 0.349 32 Y C -1.145 174.837 175.900 0.137 0.000 1.266 32 Y CA -2.476 55.708 58.100 0.140 0.000 1.483 32 Y CB -0.685 37.841 38.460 0.109 0.000 1.362 32 Y HN 0.503 nan 8.280 nan 0.000 0.628 39 I N 1.244 121.833 120.570 0.031 0.000 2.517 39 I HA 0.195 4.368 4.170 0.005 0.000 0.285 39 I C 1.504 177.631 176.117 0.017 0.000 1.106 39 I CA -0.380 60.929 61.300 0.016 0.000 1.402 39 I CB 1.025 38.928 38.000 -0.161 0.000 1.399 39 I HN 0.532 nan 8.210 nan 0.000 0.535 40 W N 7.022 128.277 121.300 -0.074 0.000 2.318 40 W HA -0.265 4.397 4.660 0.005 0.000 0.313 40 W C 2.050 178.480 176.519 -0.147 0.000 1.221 40 W CA 1.625 58.896 57.345 -0.123 0.000 1.266 40 W CB -0.010 29.329 29.460 -0.202 0.000 1.150 40 W HN 0.553 nan 8.180 nan 0.000 0.496 41 I N 0.376 120.934 120.570 -0.021 0.000 2.286 41 I HA -0.298 3.875 4.170 0.005 0.000 0.248 41 I C 2.132 177.969 176.117 -0.466 0.000 1.115 41 I CA 2.530 63.655 61.300 -0.291 0.000 1.392 41 I CB -0.523 37.423 38.000 -0.090 0.000 1.065 41 I HN 0.046 nan 8.210 nan 0.000 0.418 42 D N -0.494 119.608 120.400 -0.498 0.000 2.084 42 D HA -0.237 4.406 4.640 0.005 0.000 0.196 42 D C 2.301 178.494 176.300 -0.179 0.000 0.985 42 D CA 1.632 55.516 54.000 -0.192 0.000 0.826 42 D CB -0.030 40.715 40.800 -0.091 0.000 0.978 42 D HN 0.269 nan 8.370 nan 0.000 0.456 43 S N -0.935 114.624 115.700 -0.236 0.000 2.368 43 S HA -0.068 4.405 4.470 0.005 0.000 0.225 43 S C 1.007 175.412 174.600 -0.325 0.000 1.030 43 S CA 0.543 58.609 58.200 -0.222 0.000 0.999 43 S CB -0.275 62.817 63.200 -0.180 0.000 0.844 43 S HN 0.101 nan 8.310 nan 0.000 0.459 47 Q N 1.305 120.977 119.800 -0.215 0.000 2.165 47 Q HA 0.077 4.420 4.340 0.005 0.000 0.197 47 Q C 1.241 177.111 176.000 -0.216 0.000 0.952 47 Q CA 1.553 57.206 55.803 -0.250 0.000 0.848 47 Q CB 0.510 29.113 28.738 -0.224 0.000 0.931 47 Q HN 0.143 nan 8.270 nan 0.000 0.470 48 E N -1.059 119.022 120.200 -0.199 0.000 2.447 48 E HA 0.023 4.376 4.350 0.005 0.000 0.204 48 E C -0.451 176.181 176.600 0.052 0.000 0.977 48 E CA -0.176 56.150 56.400 -0.124 0.000 0.950 48 E CB 0.113 29.574 29.700 -0.399 0.000 0.975 48 E HN 0.224 nan 8.360 nan 0.000 0.496 49 Y N 2.095 122.352 120.300 -0.070 0.000 2.526 49 Y HA -0.060 4.493 4.550 0.005 0.000 0.330 49 Y C 1.451 177.390 175.900 0.065 0.000 1.156 49 Y CA -0.869 57.236 58.100 0.008 0.000 1.419 49 Y CB 0.576 39.081 38.460 0.074 0.000 1.250 49 Y HN -0.085 nan 8.280 nan 0.000 0.540 50 L N 6.168 127.255 121.223 -0.227 0.000 2.013 50 L HA -0.192 4.150 4.340 0.005 0.000 0.212 50 L C 1.023 177.604 176.870 -0.481 0.000 1.073 50 L CA 1.867 56.418 54.840 -0.482 0.000 0.753 50 L CB -0.440 41.028 42.059 -0.985 0.000 0.890 50 L HN 0.718 nan 8.230 nan 0.000 0.432 51 W N -0.369 120.454 121.300 -0.796 0.000 2.987 51 W HA 0.164 4.826 4.660 0.003 0.000 0.441 51 W C 1.537 177.809 176.519 -0.412 0.000 0.853 51 W CA -0.680 56.263 57.345 -0.669 0.000 2.222 51 W CB -1.201 27.808 29.460 -0.751 0.000 1.139 51 W HN 0.443 nan 8.180 nan 0.000 0.819 52 Y N 0.217 120.533 120.300 0.027 0.000 2.256 52 Y HA -0.143 4.410 4.550 0.005 0.000 0.288 52 Y C 2.032 178.015 175.900 0.137 0.000 1.155 52 Y CA 1.321 59.548 58.100 0.212 0.000 1.203 52 Y CB -0.747 37.801 38.460 0.148 0.000 0.980 52 Y HN -0.166 nan 8.280 nan 0.000 0.530 53 R N 0.875 120.952 120.500 -0.706 0.000 2.237 53 R HA -0.036 4.307 4.340 0.005 0.000 0.219 53 R C -0.060 176.145 176.300 -0.157 0.000 1.080 53 R CA 0.960 56.780 56.100 -0.467 0.000 0.995 53 R CB -0.213 29.766 30.300 -0.535 0.000 0.875 53 R HN 0.486 nan 8.270 nan 0.000 0.462 57 S N 1.632 117.318 115.700 -0.024 0.000 2.568 57 S HA 0.325 4.798 4.470 0.005 0.000 0.282 57 S C -2.171 172.419 174.600 -0.016 0.000 1.338 57 S CA -0.384 57.810 58.200 -0.011 0.000 1.045 57 S CB -0.357 62.837 63.200 -0.011 0.000 0.873 57 S HN 0.274 nan 8.310 nan 0.000 0.516 58 P HA 0.103 nan 4.420 nan 0.000 0.255 58 P C -0.472 176.817 177.300 -0.018 0.000 1.173 58 P CA 0.187 63.287 63.100 0.000 0.000 0.780 58 P CB 0.011 31.720 31.700 0.014 0.000 0.758 59 A N 3.824 126.620 122.820 -0.039 0.000 2.388 59 A HA 0.716 5.039 4.320 0.005 0.000 0.280 59 A C 0.185 177.728 177.584 -0.068 0.000 1.377 59 A CA -0.152 51.852 52.037 -0.054 0.000 0.863 59 A CB -0.005 18.947 19.000 -0.079 0.000 1.416 59 A HN 0.511 nan 8.150 nan 0.000 0.517 60 A N 0.965 123.731 122.820 -0.090 0.000 2.366 60 A HA 0.579 4.902 4.320 0.005 0.000 0.272 60 A C -2.022 175.368 177.584 -0.324 0.000 1.135 60 A CA -1.231 50.708 52.037 -0.164 0.000 0.804 60 A CB -0.715 18.235 19.000 -0.084 0.000 1.064 60 A HN 0.606 nan 8.150 nan 0.000 0.499 61 P HA 0.204 nan 4.420 nan 0.000 0.269 61 P C -1.117 175.737 177.300 -0.742 0.000 1.209 61 P CA 0.048 62.787 63.100 -0.601 0.000 0.776 61 P CB 0.770 32.049 31.700 -0.701 0.000 0.876 62 D N 1.385 121.444 120.400 -0.570 0.000 2.375 62 D HA 0.135 4.778 4.640 0.005 0.000 0.259 62 D C 0.100 176.195 176.300 -0.341 0.000 1.235 62 D CA -0.534 53.252 54.000 -0.357 0.000 0.924 62 D CB 0.217 40.936 40.800 -0.135 0.000 1.143 62 D HN 0.169 nan 8.370 nan 0.000 0.529 63 Y N 1.491 121.616 120.300 -0.293 0.000 2.509 63 Y HA -0.006 4.547 4.550 0.005 0.000 0.293 63 Y C 1.401 177.234 175.900 -0.111 0.000 1.133 63 Y CA 0.523 58.467 58.100 -0.260 0.000 1.283 63 Y CB 0.009 38.242 38.460 -0.378 0.000 1.001 63 Y HN 0.348 nan 8.280 nan 0.000 0.555 64 F N -0.748 119.296 119.950 0.156 0.000 2.678 64 F HA 0.126 4.656 4.527 0.005 0.000 0.291 64 F C 1.319 177.149 175.800 0.052 0.000 1.123 64 F CA -0.824 57.236 58.000 0.099 0.000 1.395 64 F CB -0.850 38.207 39.000 0.096 0.000 1.121 64 F HN -0.106 nan 8.300 nan 0.000 0.592 65 Q N 2.357 122.272 119.800 0.192 0.000 2.310 65 Q HA -0.044 4.299 4.340 0.005 0.000 0.315 65 Q C -0.061 175.983 176.000 0.073 0.000 1.081 65 Q CA 0.317 56.187 55.803 0.111 0.000 0.981 65 Q CB 0.580 29.369 28.738 0.085 0.000 1.184 65 Q HN 0.205 nan 8.270 nan 0.000 0.389 66 K N 5.117 125.536 120.400 0.032 0.000 2.355 66 K HA 0.030 4.353 4.320 0.005 0.000 0.270 66 K C -1.616 174.948 176.600 -0.061 0.000 1.003 66 K CA -1.214 55.051 56.287 -0.037 0.000 0.957 66 K CB 0.458 32.927 32.500 -0.051 0.000 0.939 66 K HN 0.522 nan 8.250 nan 0.000 0.482 67 P HA -0.197 nan 4.420 nan 0.000 0.216 67 P C 0.389 177.637 177.300 -0.087 0.000 1.150 67 P CA 1.451 64.403 63.100 -0.247 0.000 0.843 67 P CB 0.271 31.417 31.700 -0.923 0.000 0.787 68 E N 0.204 120.332 120.200 -0.120 0.000 2.097 68 E HA -0.162 4.190 4.350 0.005 0.000 0.196 68 E C 2.246 178.839 176.600 -0.011 0.000 1.000 68 E CA 1.895 58.265 56.400 -0.050 0.000 0.804 68 E CB -1.129 28.538 29.700 -0.055 0.000 0.740 68 E HN 0.242 nan 8.360 nan 0.000 0.454 69 A N -0.109 122.710 122.820 -0.001 0.000 1.930 69 A HA -0.073 4.250 4.320 0.005 0.000 0.215 69 A C 2.054 179.639 177.584 0.001 0.000 1.176 69 A CA 0.864 52.900 52.037 -0.003 0.000 0.632 69 A CB -0.693 18.309 19.000 0.005 0.000 0.819 69 A HN 0.327 nan 8.150 nan 0.000 0.445 70 F N 0.334 120.242 119.950 -0.070 0.000 2.069 70 F HA -0.189 4.341 4.527 0.005 0.000 0.298 70 F C 1.872 177.631 175.800 -0.068 0.000 1.113 70 F CA 1.909 59.868 58.000 -0.069 0.000 1.214 70 F CB -0.281 38.682 39.000 -0.060 0.000 0.978 70 F HN 0.207 nan 8.300 nan 0.000 0.474 71 L N 1.222 122.529 121.223 0.140 0.000 2.012 71 L HA -0.238 4.105 4.340 0.005 0.000 0.210 71 L C 2.470 179.286 176.870 -0.091 0.000 1.073 71 L CA 2.148 57.016 54.840 0.046 0.000 0.748 71 L CB -1.049 41.055 42.059 0.075 0.000 0.891 71 L HN 0.237 nan 8.230 nan 0.000 0.431 72 K N -1.118 119.232 120.400 -0.083 0.000 2.147 72 K HA -0.171 4.152 4.320 0.005 0.000 0.205 72 K C 2.104 178.622 176.600 -0.136 0.000 1.049 72 K CA 1.460 57.693 56.287 -0.091 0.000 0.936 72 K CB 0.087 32.545 32.500 -0.069 0.000 0.722 72 K HN 0.168 nan 8.250 nan 0.000 0.446 73 K N -0.839 119.435 120.400 -0.209 0.000 2.243 73 K HA 0.136 4.459 4.320 0.005 0.000 0.201 73 K C 1.809 178.226 176.600 -0.305 0.000 1.051 73 K CA 0.805 56.943 56.287 -0.247 0.000 0.970 73 K CB 0.345 32.674 32.500 -0.286 0.000 0.755 73 K HN 0.424 nan 8.250 nan 0.000 0.465 74 A N 1.065 123.637 122.820 -0.414 0.000 2.095 74 A HA 0.179 4.502 4.320 0.005 0.000 0.212 74 A C 1.331 178.830 177.584 -0.142 0.000 1.162 74 A CA 0.415 52.230 52.037 -0.371 0.000 0.753 74 A CB -0.411 18.232 19.000 -0.595 0.000 0.840 74 A HN 0.305 nan 8.150 nan 0.000 0.468 75 V N -2.077 117.777 119.914 -0.099 0.000 3.139 75 V HA 0.551 4.674 4.120 0.005 0.000 0.307 75 V C 0.644 176.812 176.094 0.123 0.000 1.095 75 V CA -1.118 61.217 62.300 0.059 0.000 1.160 75 V CB 0.018 31.882 31.823 0.068 0.000 1.003 75 V HN 0.633 nan 8.190 nan 0.000 0.489 76 A N 3.330 126.322 122.820 0.286 0.000 2.386 76 A HA 0.531 4.854 4.320 0.005 0.000 0.248 76 A C 0.874 178.393 177.584 -0.108 0.000 1.082 76 A CA 0.064 52.127 52.037 0.044 0.000 0.789 76 A CB -0.271 18.687 19.000 -0.071 0.000 1.025 76 A HN 1.153 nan 8.150 nan 0.000 0.490 80 N N 1.012 119.128 118.700 -0.974 0.000 3.245 80 N HA 0.362 5.105 4.740 0.005 0.000 0.296 80 N C 1.255 176.378 175.510 -0.645 0.000 1.254 80 N CA 0.697 53.347 53.050 -0.666 0.000 1.190 80 N CB 0.577 38.794 38.487 -0.449 0.000 1.460 80 N HN 0.671 nan 8.380 nan 0.000 0.538 81 G N 0.257 108.824 108.800 -0.387 0.000 2.143 81 G HA2 -0.316 3.646 3.960 0.005 0.000 0.248 81 G HA3 -0.316 3.646 3.960 0.005 0.000 0.248 81 G C 0.602 175.511 174.900 0.015 0.000 0.991 81 G CA -0.077 44.938 45.100 -0.142 0.000 0.689 81 G HN 0.373 nan 8.290 nan 0.000 0.522 82 F N 1.746 121.738 119.950 0.069 0.000 2.094 82 F HA 0.228 4.758 4.527 0.005 0.000 0.291 82 F C 2.004 177.846 175.800 0.070 0.000 1.109 82 F CA 0.643 58.676 58.000 0.055 0.000 1.221 82 F CB -1.084 37.940 39.000 0.039 0.000 1.014 82 F HN 0.143 nan 8.300 nan 0.000 0.473 83 S N 1.681 117.546 115.700 0.274 0.000 2.564 83 S HA 0.417 4.889 4.470 0.005 0.000 0.278 83 S C -0.016 174.661 174.600 0.129 0.000 1.333 83 S CA -0.559 57.754 58.200 0.187 0.000 1.048 83 S CB 0.449 63.744 63.200 0.158 0.000 0.900 83 S HN 0.316 nan 8.310 nan 0.000 0.505 84 K N 0.527 121.005 120.400 0.129 0.000 2.607 84 K HA 0.465 4.788 4.320 0.005 0.000 0.287 84 K C -1.822 174.857 176.600 0.132 0.000 0.996 84 K CA -0.954 55.397 56.287 0.105 0.000 0.876 84 K CB 0.733 33.288 32.500 0.092 0.000 1.496 84 K HN 0.285 nan 8.250 nan 0.000 0.415 85 I N 1.758 122.391 120.570 0.103 0.000 2.353 85 I HA 0.357 4.530 4.170 0.005 0.000 0.293 85 I C -0.640 175.544 176.117 0.110 0.000 0.992 85 I CA -0.106 61.270 61.300 0.126 0.000 1.268 85 I CB 1.161 39.163 38.000 0.004 0.000 1.387 85 I HN 0.631 nan 8.210 nan 0.000 0.478 86 D N 3.807 124.304 120.400 0.162 0.000 2.619 86 D HA 0.310 4.953 4.640 0.005 0.000 0.241 86 D C -0.488 175.903 176.300 0.151 0.000 1.087 86 D CA -0.321 53.752 54.000 0.123 0.000 0.851 86 D CB 2.268 43.133 40.800 0.108 0.000 1.474 86 D HN 0.302 nan 8.370 nan 0.000 0.478 87 S N 0.730 116.491 115.700 0.102 0.000 2.585 87 S HA 0.188 4.660 4.470 0.005 0.000 0.273 87 S C 0.043 174.695 174.600 0.087 0.000 1.339 87 S CA -0.500 57.761 58.200 0.102 0.000 1.028 87 S CB 0.578 63.813 63.200 0.058 0.000 0.906 87 S HN 0.275 nan 8.310 nan 0.000 0.528 88 L N 4.206 125.477 121.223 0.080 0.000 2.259 88 L HA 0.484 4.827 4.340 0.005 0.000 0.288 88 L C -1.113 175.774 176.870 0.029 0.000 1.051 88 L CA 0.165 55.032 54.840 0.045 0.000 0.824 88 L CB -0.164 41.907 42.059 0.021 0.000 1.206 88 L HN 0.522 nan 8.230 nan 0.000 0.429 89 L N 4.184 125.421 121.223 0.024 0.000 2.331 89 L HA 0.423 4.766 4.340 0.005 0.000 0.275 89 L C 0.874 177.751 176.870 0.011 0.000 1.022 89 L CA -0.657 54.192 54.840 0.016 0.000 0.812 89 L CB 1.335 43.404 42.059 0.016 0.000 1.257 89 L HN 0.492 nan 8.230 nan 0.000 0.435 90 D N 0.900 121.304 120.400 0.007 0.000 2.144 90 D HA -0.086 4.557 4.640 0.005 0.000 0.200 90 D C 0.343 176.648 176.300 0.008 0.000 0.978 90 D CA 1.215 55.218 54.000 0.005 0.000 0.833 90 D CB 0.368 41.170 40.800 0.002 0.000 0.961 90 D HN 0.701 nan 8.370 nan 0.000 0.470 91 E N -0.607 119.598 120.200 0.009 0.000 2.433 91 E HA 0.521 4.874 4.350 0.005 0.000 0.278 91 E C -2.968 173.640 176.600 0.012 0.000 0.976 91 E CA -2.023 54.385 56.400 0.013 0.000 0.793 91 E CB 1.595 31.302 29.700 0.011 0.000 1.311 91 E HN -0.301 nan 8.360 nan 0.000 0.460 92 P HA 0.086 nan 4.420 nan 0.000 0.266 92 P C -0.369 176.931 177.300 0.001 0.000 1.195 92 P CA 0.026 63.133 63.100 0.012 0.000 0.768 92 P CB 0.320 32.032 31.700 0.020 0.000 0.838 93 I N 4.767 125.333 120.570 -0.006 0.000 2.826 93 I HA -0.035 4.138 4.170 0.005 0.000 0.295 93 I C -1.658 174.441 176.117 -0.030 0.000 1.213 93 I CA -1.168 60.121 61.300 -0.018 0.000 1.436 93 I CB -0.276 37.711 38.000 -0.022 0.000 1.348 93 I HN 0.264 nan 8.210 nan 0.000 0.570 94 P HA 0.087 nan 4.420 nan 0.000 0.267 94 P C -0.801 176.436 177.300 -0.106 0.000 1.200 94 P CA -0.068 62.993 63.100 -0.065 0.000 0.772 94 P CB 0.721 32.375 31.700 -0.077 0.000 0.855 95 S N 0.595 116.225 115.700 -0.116 0.000 2.611 95 S HA 0.355 4.827 4.470 0.005 0.000 0.268 95 S C -0.182 174.358 174.600 -0.099 0.000 1.156 95 S CA -0.517 57.595 58.200 -0.147 0.000 0.817 95 S CB 0.345 63.508 63.200 -0.061 0.000 1.122 95 S HN 0.200 nan 8.310 nan 0.000 0.466 96 Y N 1.004 121.333 120.300 0.048 0.000 2.519 96 Y HA 0.384 4.937 4.550 0.005 0.000 0.287 96 Y C 2.153 178.184 175.900 0.218 0.000 1.128 96 Y CA 0.912 59.105 58.100 0.156 0.000 1.282 96 Y CB -0.259 38.371 38.460 0.282 0.000 1.027 96 Y HN 1.333 nan 8.280 nan 0.000 0.551 97 G N -0.008 108.964 108.800 0.287 0.000 2.131 97 G HA2 -0.232 3.731 3.960 0.005 0.000 0.201 97 G HA3 -0.232 3.731 3.960 0.005 0.000 0.201 97 G C -0.238 174.892 174.900 0.384 0.000 1.000 97 G CA 0.010 45.276 45.100 0.276 0.000 0.680 97 G HN 0.361 nan 8.290 nan 0.000 0.514 98 F N -0.619 119.475 119.950 0.240 0.000 2.599 98 F HA 0.859 5.389 4.527 0.004 0.000 0.311 98 F C -0.771 175.187 175.800 0.263 0.000 1.076 98 F CA -2.077 56.074 58.000 0.251 0.000 0.937 98 F CB 1.362 40.490 39.000 0.213 0.000 1.282 98 F HN -0.091 nan 8.300 nan 0.000 0.460 99 D N 1.235 121.837 120.400 0.337 0.000 2.272 99 D HA 0.482 5.125 4.640 0.005 0.000 0.247 99 D C -1.034 175.482 176.300 0.360 0.000 0.990 99 D CA 0.130 54.220 54.000 0.149 0.000 0.931 99 D CB 2.100 42.878 40.800 -0.037 0.000 1.195 99 D HN 0.742 nan 8.370 nan 0.000 0.477 100 Y N -2.635 117.731 120.300 0.111 0.000 2.705 100 Y HA 0.702 5.255 4.550 0.005 0.000 0.332 100 Y C -1.283 174.651 175.900 0.056 0.000 1.221 100 Y CA -0.935 57.251 58.100 0.142 0.000 1.059 100 Y CB 1.127 39.745 38.460 0.264 0.000 1.298 100 Y HN 0.119 nan 8.280 nan 0.000 0.459 101 T N 2.643 117.329 114.554 0.220 0.000 2.952 101 T HA 0.501 4.854 4.350 0.005 0.000 0.305 101 T C -0.988 173.898 174.700 0.311 0.000 1.064 101 T CA -0.691 61.482 62.100 0.122 0.000 1.008 101 T CB 1.302 70.213 68.868 0.072 0.000 1.078 101 T HN 0.679 nan 8.240 nan 0.000 0.459 102 L N 3.072 124.431 121.223 0.227 0.000 2.326 102 L HA 0.525 4.867 4.340 0.005 0.000 0.278 102 L C -1.023 175.959 176.870 0.187 0.000 1.092 102 L CA -0.595 54.415 54.840 0.283 0.000 0.810 102 L CB 0.440 42.551 42.059 0.088 0.000 1.153 102 L HN 0.646 nan 8.230 nan 0.000 0.439 103 Y N 1.303 121.871 120.300 0.447 0.000 2.442 103 Y HA 0.302 4.855 4.550 0.004 0.000 0.344 103 Y C 0.050 176.154 175.900 0.341 0.000 0.976 103 Y CA -1.147 57.194 58.100 0.402 0.000 1.040 103 Y CB 1.834 40.562 38.460 0.446 0.000 1.228 103 Y HN 0.396 nan 8.280 nan 0.000 0.451 104 K N 1.487 122.038 120.400 0.251 0.000 2.448 104 K HA 0.294 4.617 4.320 0.005 0.000 0.278 104 K C -0.834 175.728 176.600 -0.064 0.000 1.009 104 K CA 0.067 56.249 56.287 -0.175 0.000 0.995 104 K CB 0.330 32.731 32.500 -0.163 0.000 0.917 104 K HN 0.493 nan 8.250 nan 0.000 0.481 105 V N 3.881 123.695 119.914 -0.165 0.000 2.732 105 V HA 0.201 4.324 4.120 0.005 0.000 0.297 105 V C 0.529 176.558 176.094 -0.108 0.000 1.060 105 V CA -0.285 61.960 62.300 -0.091 0.000 1.038 105 V CB 0.887 32.655 31.823 -0.091 0.000 1.003 105 V HN 0.769 nan 8.190 nan 0.000 0.481 106 L N 3.083 124.259 121.223 -0.078 0.000 2.791 106 L HA 0.414 4.757 4.340 0.005 0.000 0.276 106 L C 1.261 178.080 176.870 -0.085 0.000 1.136 106 L CA 1.044 55.842 54.840 -0.071 0.000 1.008 106 L CB -2.300 39.721 42.059 -0.063 0.000 1.348 106 L HN 1.443 nan 8.230 nan 0.000 0.476 107 D N -0.376 119.974 120.400 -0.084 0.000 3.077 107 D HA -0.013 4.630 4.640 0.005 0.000 0.217 107 D C 0.494 176.723 176.300 -0.117 0.000 1.162 107 D CA 1.886 55.836 54.000 -0.085 0.000 0.943 107 D CB -2.243 38.519 40.800 -0.063 0.000 1.122 107 D HN 2.463 nan 8.370 nan 0.000 0.413 108 N N -1.245 117.355 118.700 -0.167 0.000 2.455 108 N HA 0.623 5.366 4.740 0.005 0.000 0.280 108 N C 1.212 176.598 175.510 -0.206 0.000 1.055 108 N CA 1.226 54.137 53.050 -0.231 0.000 0.961 108 N CB 0.718 38.973 38.487 -0.386 0.000 1.121 108 N HN 1.049 nan 8.380 nan 0.000 0.476 109 D N -0.122 120.181 120.400 -0.162 0.000 2.097 109 D HA 0.003 4.646 4.640 0.005 0.000 0.197 109 D C 1.957 178.188 176.300 -0.116 0.000 0.984 109 D CA 2.458 56.388 54.000 -0.116 0.000 0.826 109 D CB -0.889 39.869 40.800 -0.071 0.000 0.973 109 D HN 0.896 nan 8.370 nan 0.000 0.460 110 T N -1.698 112.792 114.554 -0.106 0.000 3.040 110 T HA 0.632 4.985 4.350 0.005 0.000 0.250 110 T C 1.130 175.829 174.700 -0.001 0.000 1.058 110 T CA 0.955 63.044 62.100 -0.018 0.000 0.988 110 T CB 0.029 68.912 68.868 0.026 0.000 0.993 110 T HN 0.687 nan 8.240 nan 0.000 0.519 111 A N 0.321 123.037 122.820 -0.175 0.000 2.293 111 A HA 0.766 5.089 4.320 0.005 0.000 0.302 111 A C -1.225 176.227 177.584 -0.221 0.000 1.119 111 A CA -0.408 51.571 52.037 -0.096 0.000 0.823 111 A CB 0.529 19.361 19.000 -0.280 0.000 1.097 111 A HN 0.352 nan 8.150 nan 0.000 0.491 112 Y N 0.196 120.562 120.300 0.110 0.000 2.562 112 Y HA 0.381 4.933 4.550 0.005 0.000 0.345 112 Y C -0.115 175.911 175.900 0.210 0.000 1.045 112 Y CA -1.022 57.174 58.100 0.160 0.000 1.028 112 Y CB 2.043 40.598 38.460 0.158 0.000 1.297 112 Y HN 0.647 nan 8.280 nan 0.000 0.463 113 N N 1.131 120.100 118.700 0.449 0.000 2.399 113 N HA 0.636 5.379 4.740 0.005 0.000 0.295 113 N C -1.090 174.756 175.510 0.560 0.000 1.048 113 N CA -0.571 52.759 53.050 0.466 0.000 0.886 113 N CB 2.013 40.774 38.487 0.458 0.000 1.185 113 N HN 0.721 nan 8.380 nan 0.000 0.487 114 A N 2.165 125.226 122.820 0.402 0.000 2.253 114 A HA 0.345 4.667 4.320 0.005 0.000 0.316 114 A C -0.321 177.350 177.584 0.146 0.000 1.327 114 A CA -0.580 51.633 52.037 0.292 0.000 0.917 114 A CB -0.023 19.030 19.000 0.088 0.000 1.162 114 A HN 0.569 nan 8.150 nan 0.000 0.535 115 L N 4.564 125.713 121.223 -0.123 0.000 2.313 115 L HA 0.412 4.754 4.340 0.005 0.000 0.282 115 L C -0.185 176.546 176.870 -0.232 0.000 1.092 115 L CA -0.074 54.305 54.840 -0.768 0.000 0.831 115 L CB 0.046 41.217 42.059 -1.480 0.000 1.159 115 L HN 0.588 nan 8.230 nan 0.000 0.442 116 I N 4.755 125.242 120.570 -0.139 0.000 2.471 116 I HA 0.084 4.257 4.170 0.005 0.000 0.286 116 I C 1.115 177.348 176.117 0.195 0.000 1.079 116 I CA 0.329 61.703 61.300 0.125 0.000 1.398 116 I CB 1.019 39.075 38.000 0.094 0.000 1.403 116 I HN 0.891 nan 8.210 nan 0.000 0.530 117 S N 5.567 121.448 115.700 0.301 0.000 2.505 117 S HA 0.131 4.604 4.470 0.005 0.000 0.216 117 S C -0.074 174.798 174.600 0.453 0.000 1.018 117 S CA -0.127 58.304 58.200 0.385 0.000 0.911 117 S CB 0.254 63.636 63.200 0.304 0.000 0.818 117 S HN 0.627 nan 8.310 nan 0.000 0.497 118 Y N 0.225 120.689 120.300 0.272 0.000 2.474 118 Y HA 0.525 5.077 4.550 0.004 0.000 0.326 118 Y C -2.023 174.061 175.900 0.307 0.000 1.160 118 Y CA -0.937 57.363 58.100 0.334 0.000 1.056 118 Y CB 1.577 40.177 38.460 0.233 0.000 1.330 118 Y HN -0.034 nan 8.280 nan 0.000 0.447 119 V N 6.256 126.235 119.914 0.108 0.000 2.487 119 V HA 0.422 4.544 4.120 0.005 0.000 0.298 119 V C -0.713 175.444 176.094 0.106 0.000 1.028 119 V CA -1.008 61.407 62.300 0.191 0.000 0.860 119 V CB 1.680 33.598 31.823 0.159 0.000 0.991 119 V HN 0.606 nan 8.190 nan 0.000 0.427 120 V N 7.828 127.880 119.914 0.229 0.000 2.508 120 V HA 0.200 4.323 4.120 0.005 0.000 0.281 120 V C -2.049 174.142 176.094 0.162 0.000 1.041 120 V CA -1.453 60.983 62.300 0.227 0.000 1.016 120 V CB 1.220 33.189 31.823 0.244 0.000 0.984 120 V HN 0.744 nan 8.190 nan 0.000 0.478 121 P HA 0.167 nan 4.420 nan 0.000 0.264 121 P C 0.900 178.253 177.300 0.089 0.000 1.193 121 P CA 1.175 64.324 63.100 0.082 0.000 0.763 121 P CB 0.511 32.245 31.700 0.057 0.000 0.810 122 G N 1.776 110.621 108.800 0.076 0.000 2.148 122 G HA2 -0.231 3.732 3.960 0.005 0.000 0.254 122 G HA3 -0.231 3.732 3.960 0.005 0.000 0.254 122 G C 0.339 175.295 174.900 0.092 0.000 0.981 122 G CA 0.354 45.499 45.100 0.076 0.000 0.670 122 G HN 0.789 nan 8.290 nan 0.000 0.528 123 S N -0.528 115.241 115.700 0.115 0.000 2.693 123 S HA 0.707 5.179 4.470 0.005 0.000 0.276 123 S C -0.811 173.877 174.600 0.147 0.000 1.192 123 S CA -0.775 57.510 58.200 0.142 0.000 0.994 123 S CB 2.313 65.625 63.200 0.187 0.000 1.012 123 S HN -0.063 nan 8.310 nan 0.000 0.550 124 P HA -0.128 nan 4.420 nan 0.000 0.216 124 P C 1.578 178.977 177.300 0.166 0.000 1.154 124 P CA 2.140 65.356 63.100 0.192 0.000 0.865 124 P CB -0.303 31.588 31.700 0.317 0.000 0.789 125 A N -0.236 122.715 122.820 0.218 0.000 1.883 125 A HA -0.265 4.058 4.320 0.005 0.000 0.217 125 A C 2.347 179.983 177.584 0.087 0.000 1.186 125 A CA 1.971 54.099 52.037 0.151 0.000 0.624 125 A CB -1.361 17.814 19.000 0.292 0.000 0.822 125 A HN 0.211 nan 8.150 nan 0.000 0.444 126 E N -0.283 119.984 120.200 0.111 0.000 2.106 126 E HA -0.204 4.149 4.350 0.005 0.000 0.192 126 E C 1.868 178.502 176.600 0.056 0.000 0.984 126 E CA 1.258 57.706 56.400 0.080 0.000 0.806 126 E CB -0.104 29.644 29.700 0.080 0.000 0.750 126 E HN 0.754 nan 8.360 nan 0.000 0.458 127 E N -0.072 120.165 120.200 0.061 0.000 2.150 127 E HA -0.132 4.220 4.350 0.005 0.000 0.193 127 E C 1.805 178.421 176.600 0.026 0.000 0.985 127 E CA 0.758 57.185 56.400 0.045 0.000 0.814 127 E CB -0.031 29.702 29.700 0.054 0.000 0.752 127 E HN 0.290 nan 8.360 nan 0.000 0.466 128 A N 0.403 123.233 122.820 0.017 0.000 2.209 128 A HA 0.144 4.466 4.320 0.005 0.000 0.212 128 A C 1.772 179.336 177.584 -0.033 0.000 1.158 128 A CA 0.930 52.955 52.037 -0.021 0.000 0.742 128 A CB -0.437 18.529 19.000 -0.055 0.000 0.790 128 A HN 0.343 nan 8.150 nan 0.000 0.472 129 G N -1.537 107.262 108.800 -0.001 0.000 2.132 129 G HA2 -0.188 3.775 3.960 0.005 0.000 0.228 129 G HA3 -0.188 3.775 3.960 0.005 0.000 0.228 129 G C -0.012 174.920 174.900 0.054 0.000 1.000 129 G CA 0.209 45.319 45.100 0.017 0.000 0.693 129 G HN 0.425 nan 8.290 nan 0.000 0.515 130 L N -0.254 120.999 121.223 0.049 0.000 2.399 130 L HA 0.675 5.017 4.340 0.005 0.000 0.266 130 L C 0.713 177.704 176.870 0.202 0.000 1.114 130 L CA -0.436 54.486 54.840 0.136 0.000 0.804 130 L CB 1.250 43.291 42.059 -0.029 0.000 1.146 130 L HN 0.280 nan 8.230 nan 0.000 0.451 131 Q N 1.247 121.229 119.800 0.303 0.000 2.456 131 Q HA 0.355 4.698 4.340 0.005 0.000 0.284 131 Q C -1.057 174.919 176.000 -0.041 0.000 1.061 131 Q CA -1.078 54.740 55.803 0.025 0.000 0.799 131 Q CB 2.855 31.492 28.738 -0.168 0.000 1.445 131 Q HN 0.433 nan 8.270 nan 0.000 0.411 132 R N -0.007 120.463 120.500 -0.049 0.000 2.537 132 R HA 0.126 4.469 4.340 0.005 0.000 0.281 132 R C 0.657 176.900 176.300 -0.094 0.000 0.988 132 R CA 1.999 58.066 56.100 -0.055 0.000 1.077 132 R CB -0.315 29.862 30.300 -0.206 0.000 0.932 132 R HN 0.925 nan 8.270 nan 0.000 0.409 133 G N 2.457 111.260 108.800 0.006 0.000 2.232 133 G HA2 -0.261 3.702 3.960 0.005 0.000 0.226 133 G HA3 -0.261 3.702 3.960 0.005 0.000 0.226 133 G C -0.082 174.813 174.900 -0.007 0.000 0.996 133 G CA 0.113 45.221 45.100 0.014 0.000 0.626 133 G HN 0.786 nan 8.290 nan 0.000 0.509 134 H N -1.016 118.064 119.070 0.016 0.000 2.690 134 H HA 0.456 5.015 4.556 0.005 0.000 0.365 134 H C -0.470 174.860 175.328 0.002 0.000 1.142 134 H CA -0.006 56.087 56.048 0.075 0.000 1.417 134 H CB 0.526 30.299 29.762 0.017 0.000 1.446 134 H HN 0.304 nan 8.280 nan 0.000 0.599 135 W N 2.869 124.249 121.300 0.133 0.000 2.532 135 W HA 0.402 5.065 4.660 0.005 0.000 0.321 135 W C -0.558 175.964 176.519 0.004 0.000 1.037 135 W CA -0.454 56.927 57.345 0.060 0.000 1.220 135 W CB 0.624 30.114 29.460 0.051 0.000 1.361 135 W HN 0.341 nan 8.180 nan 0.000 0.468 141 G N -0.205 108.539 108.800 -0.092 0.000 2.189 141 G HA2 -0.280 3.683 3.960 0.005 0.000 0.267 141 G HA3 -0.280 3.683 3.960 0.005 0.000 0.267 141 G C -0.444 174.347 174.900 -0.182 0.000 0.975 141 G CA 0.616 45.639 45.100 -0.127 0.000 0.644 141 G HN 0.413 nan 8.290 nan 0.000 0.537 142 D N -0.809 119.501 120.400 -0.150 0.000 2.252 142 D HA 0.594 5.236 4.640 0.005 0.000 0.245 142 D C 0.313 176.523 176.300 -0.149 0.000 1.009 142 D CA -0.617 53.298 54.000 -0.140 0.000 0.870 142 D CB 0.637 41.425 40.800 -0.020 0.000 1.251 142 D HN 0.109 nan 8.370 nan 0.000 0.460 143 Y N 0.200 120.520 120.300 0.033 0.000 2.426 143 Y HA 0.197 4.750 4.550 0.005 0.000 0.344 143 Y C 0.915 176.856 175.900 0.069 0.000 1.256 143 Y CA 0.019 58.149 58.100 0.050 0.000 1.451 143 Y CB 0.381 38.871 38.460 0.051 0.000 1.342 143 Y HN 0.133 nan 8.280 nan 0.000 0.600 144 I N 2.248 122.990 120.570 0.286 0.000 2.325 144 I HA 0.260 4.433 4.170 0.005 0.000 0.291 144 I C 0.122 176.408 176.117 0.281 0.000 1.019 144 I CA -0.299 61.129 61.300 0.213 0.000 1.302 144 I CB 0.654 38.759 38.000 0.174 0.000 1.401 144 I HN 0.648 nan 8.210 nan 0.000 0.485 145 T N 1.979 116.661 114.554 0.214 0.000 2.907 145 T HA 0.387 4.739 4.350 0.005 0.000 0.290 145 T C 0.830 175.599 174.700 0.114 0.000 1.066 145 T CA -0.966 61.274 62.100 0.234 0.000 1.012 145 T CB 2.158 71.130 68.868 0.173 0.000 1.184 145 T HN 0.351 nan 8.240 nan 0.000 0.522 146 K N 0.452 120.898 120.400 0.077 0.000 2.152 146 K HA -0.114 4.208 4.320 0.005 0.000 0.206 146 K C 2.386 178.998 176.600 0.020 0.000 1.048 146 K CA 1.192 57.468 56.287 -0.019 0.000 0.933 146 K CB -0.425 32.062 32.500 -0.022 0.000 0.721 146 K HN 0.592 nan 8.250 nan 0.000 0.447 147 K N 1.172 121.602 120.400 0.049 0.000 2.057 147 K HA -0.082 4.241 4.320 0.005 0.000 0.207 147 K C 1.965 178.592 176.600 0.044 0.000 1.049 147 K CA 1.491 57.805 56.287 0.045 0.000 0.931 147 K CB -0.651 31.880 32.500 0.053 0.000 0.714 147 K HN 0.236 nan 8.250 nan 0.000 0.440 148 V N -1.587 118.360 119.914 0.054 0.000 3.596 148 V HA 0.316 4.439 4.120 0.005 0.000 0.289 148 V C 2.072 178.194 176.094 0.047 0.000 1.336 148 V CA 1.149 63.481 62.300 0.054 0.000 1.137 148 V CB -0.130 31.732 31.823 0.065 0.000 0.966 148 V HN 0.549 nan 8.190 nan 0.000 0.428 149 E N 2.515 122.736 120.200 0.034 0.000 2.130 149 E HA -0.280 4.073 4.350 0.005 0.000 0.196 149 E C 2.175 178.802 176.600 0.046 0.000 0.998 149 E CA 2.003 58.417 56.400 0.023 0.000 0.806 149 E CB -0.077 29.638 29.700 0.025 0.000 0.738 149 E HN 0.894 nan 8.360 nan 0.000 0.459 150 S N -0.183 115.549 115.700 0.054 0.000 2.481 150 S HA -0.091 4.382 4.470 0.005 0.000 0.231 150 S C 1.443 176.087 174.600 0.073 0.000 0.996 150 S CA 0.763 59.000 58.200 0.061 0.000 0.942 150 S CB -0.117 63.108 63.200 0.041 0.000 0.768 150 S HN 0.307 nan 8.310 nan 0.000 0.520 151 E N 1.003 121.250 120.200 0.079 0.000 2.409 151 E HA 0.056 4.409 4.350 0.005 0.000 0.198 151 E C 1.535 178.255 176.600 0.200 0.000 1.024 151 E CA 0.605 57.081 56.400 0.127 0.000 0.861 151 E CB -0.352 29.410 29.700 0.104 0.000 0.788 151 E HN 0.570 nan 8.360 nan 0.000 0.521 152 L N 0.377 121.669 121.223 0.115 0.000 2.376 152 L HA -0.099 4.243 4.340 0.005 0.000 0.219 152 L C 2.074 179.043 176.870 0.166 0.000 1.133 152 L CA 0.518 55.426 54.840 0.113 0.000 0.816 152 L CB -0.065 41.870 42.059 -0.206 0.000 0.933 152 L HN 0.182 nan 8.230 nan 0.000 0.449 153 L N -1.080 120.225 121.223 0.137 0.000 2.202 153 L HA 0.015 4.358 4.340 0.005 0.000 0.205 153 L C 0.612 177.452 176.870 -0.051 0.000 1.083 153 L CA 0.536 55.399 54.840 0.038 0.000 0.790 153 L CB 0.067 42.136 42.059 0.017 0.000 0.942 153 L HN 0.369 nan 8.230 nan 0.000 0.452 154 Q N -2.049 117.682 119.800 -0.114 0.000 2.687 154 Q HA 0.665 5.008 4.340 0.005 0.000 0.295 154 Q C -0.731 175.075 176.000 -0.323 0.000 0.920 154 Q CA -0.561 54.907 55.803 -0.558 0.000 0.766 154 Q CB 2.053 30.613 28.738 -0.297 0.000 1.467 154 Q HN -0.011 nan 8.270 nan 0.000 0.415 155 G N 0.382 108.939 108.800 -0.404 0.000 2.339 155 G HA2 0.303 4.265 3.960 0.005 0.000 0.275 155 G HA3 0.303 4.265 3.960 0.005 0.000 0.275 155 G C -0.870 174.074 174.900 0.073 0.000 1.323 155 G CA -0.296 44.796 45.100 -0.013 0.000 0.927 155 G HN 1.222 nan 8.290 nan 0.000 0.486 156 S N -1.050 114.747 115.700 0.161 0.000 2.652 156 S HA 0.667 5.140 4.470 0.005 0.000 0.267 156 S C 0.630 175.369 174.600 0.232 0.000 1.201 156 S CA 0.520 58.809 58.200 0.149 0.000 0.996 156 S CB 0.814 64.069 63.200 0.092 0.000 1.054 156 S HN 1.135 nan 8.310 nan 0.000 0.561 157 T N 2.560 117.204 114.554 0.150 0.000 2.946 157 T HA 0.287 4.640 4.350 0.005 0.000 0.311 157 T C -0.007 174.736 174.700 0.072 0.000 1.063 157 T CA 0.039 62.208 62.100 0.116 0.000 1.139 157 T CB -0.205 68.704 68.868 0.069 0.000 0.994 157 T HN 0.441 nan 8.240 nan 0.000 0.547 158 R N 1.935 122.442 120.500 0.011 0.000 2.837 158 R HA 0.430 4.773 4.340 0.005 0.000 0.271 158 R C -0.822 175.445 176.300 -0.056 0.000 0.993 158 R CA -0.996 55.084 56.100 -0.033 0.000 0.931 158 R CB 1.206 31.447 30.300 -0.098 0.000 1.206 158 R HN 0.489 nan 8.270 nan 0.000 0.474 159 Q N 1.812 121.580 119.800 -0.054 0.000 2.307 159 Q HA 0.520 4.863 4.340 0.005 0.000 0.262 159 Q C -0.504 175.448 176.000 -0.081 0.000 0.961 159 Q CA -0.405 55.361 55.803 -0.061 0.000 0.882 159 Q CB 1.908 30.618 28.738 -0.047 0.000 1.264 159 Q HN 0.434 nan 8.270 nan 0.000 0.446 160 L N 1.479 122.645 121.223 -0.096 0.000 2.346 160 L HA 0.466 4.809 4.340 0.005 0.000 0.276 160 L C 0.066 176.879 176.870 -0.096 0.000 1.006 160 L CA -0.789 53.986 54.840 -0.107 0.000 0.817 160 L CB 2.046 44.016 42.059 -0.147 0.000 1.272 160 L HN 0.441 nan 8.230 nan 0.000 0.421 161 Q N 2.994 122.744 119.800 -0.083 0.000 2.256 161 Q HA 0.482 4.825 4.340 0.005 0.000 0.254 161 Q C -1.189 174.775 176.000 -0.060 0.000 0.916 161 Q CA -0.579 55.182 55.803 -0.071 0.000 0.932 161 Q CB 1.391 30.091 28.738 -0.065 0.000 1.207 161 Q HN 0.415 nan 8.270 nan 0.000 0.426 162 I N 2.661 123.189 120.570 -0.069 0.000 2.603 162 I HA 0.638 4.810 4.170 0.005 0.000 0.300 162 I C 0.457 176.571 176.117 -0.006 0.000 1.017 162 I CA -0.400 60.862 61.300 -0.063 0.000 1.098 162 I CB 1.442 39.322 38.000 -0.200 0.000 1.279 162 I HN 0.805 nan 8.210 nan 0.000 0.437 163 G N 3.659 112.513 108.800 0.090 0.000 3.015 163 G HA2 0.798 4.761 3.960 0.005 0.000 0.281 163 G HA3 0.798 4.761 3.960 0.005 0.000 0.281 163 G C -1.198 173.841 174.900 0.232 0.000 1.386 163 G CA -0.540 44.612 45.100 0.086 0.000 0.959 163 G HN 0.569 nan 8.290 nan 0.000 0.522 164 V N -2.868 117.119 119.914 0.122 0.000 3.049 164 V HA 0.688 4.811 4.120 0.005 0.000 0.309 164 V C -1.186 174.916 176.094 0.014 0.000 1.148 164 V CA -1.399 61.040 62.300 0.232 0.000 0.990 164 V CB 1.498 33.447 31.823 0.210 0.000 1.039 164 V HN 0.845 nan 8.190 nan 0.000 0.430 165 Y N 2.145 122.456 120.300 0.018 0.000 2.402 165 Y HA 0.605 5.158 4.550 0.005 0.000 0.333 165 Y C 0.240 176.124 175.900 -0.027 0.000 1.076 165 Y CA 0.286 58.326 58.100 -0.101 0.000 1.299 165 Y CB 0.842 39.350 38.460 0.079 0.000 1.197 165 Y HN 0.773 nan 8.280 nan 0.000 0.517 166 K N 4.881 124.970 120.400 -0.519 0.000 2.371 166 K HA 0.444 4.767 4.320 0.005 0.000 0.251 166 K C -1.214 175.076 176.600 -0.516 0.000 0.934 166 K CA -0.999 55.073 56.287 -0.358 0.000 0.798 166 K CB 2.032 34.405 32.500 -0.212 0.000 1.204 166 K HN 0.789 nan 8.250 nan 0.000 0.427 167 E N 0.515 120.553 120.200 -0.270 0.000 2.191 167 E HA 0.626 4.979 4.350 0.005 0.000 0.274 167 E C -1.024 175.510 176.600 -0.109 0.000 0.948 167 E CA -0.956 55.334 56.400 -0.183 0.000 0.802 167 E CB 2.149 31.819 29.700 -0.050 0.000 1.137 167 E HN 0.197 nan 8.360 nan 0.000 0.397 168 V N 2.810 122.668 119.914 -0.093 0.000 2.709 168 V HA 0.339 4.462 4.120 0.005 0.000 0.308 168 V C -0.153 175.918 176.094 -0.039 0.000 1.062 168 V CA -0.750 61.513 62.300 -0.062 0.000 0.901 168 V CB 1.864 33.645 31.823 -0.071 0.000 1.003 168 V HN 0.445 nan 8.190 nan 0.000 0.425 176 T N 0.893 115.431 114.554 -0.028 0.000 2.841 176 T HA 0.892 5.245 4.350 0.005 0.000 0.283 176 T C 0.036 174.676 174.700 -0.101 0.000 1.000 176 T CA -0.177 61.898 62.100 -0.043 0.000 0.977 176 T CB 2.123 70.961 68.868 -0.050 0.000 0.979 176 T HN 1.204 nan 8.240 nan 0.000 0.446 177 G N -0.036 108.697 108.800 -0.110 0.000 2.481 177 G HA2 0.835 4.798 3.960 0.005 0.000 0.315 177 G HA3 0.835 4.798 3.960 0.005 0.000 0.315 177 G C -0.453 174.242 174.900 -0.342 0.000 1.231 177 G CA -0.736 44.153 45.100 -0.352 0.000 0.968 177 G HN 1.197 nan 8.290 nan 0.000 0.482 178 G N -1.444 106.979 108.800 -0.627 0.000 2.506 178 G HA2 0.516 4.479 3.960 0.005 0.000 0.292 178 G HA3 0.516 4.479 3.960 0.005 0.000 0.292 178 G C -1.598 173.015 174.900 -0.480 0.000 1.425 178 G CA -0.497 44.378 45.100 -0.375 0.000 0.788 178 G HN 0.951 nan 8.290 nan 0.000 0.490 179 V N 0.952 120.604 119.914 -0.437 0.000 2.408 179 V HA 0.498 4.621 4.120 0.005 0.000 0.267 179 V C 0.639 176.543 176.094 -0.316 0.000 1.047 179 V CA -0.441 61.528 62.300 -0.552 0.000 0.937 179 V CB 0.699 32.009 31.823 -0.856 0.000 0.999 179 V HN 1.061 nan 8.190 nan 0.000 0.472 180 V N 4.307 124.076 119.914 -0.241 0.000 2.513 180 V HA 0.706 4.829 4.120 0.005 0.000 0.299 180 V C -2.630 173.410 176.094 -0.089 0.000 1.035 180 V CA -2.832 59.381 62.300 -0.144 0.000 0.889 180 V CB 1.559 33.304 31.823 -0.130 0.000 0.988 180 V HN 0.652 nan 8.190 nan 0.000 0.440 181 P HA 0.377 nan 4.420 nan 0.000 0.271 181 P C 0.501 177.783 177.300 -0.029 0.000 1.216 181 P CA -0.052 63.025 63.100 -0.038 0.000 0.776 181 P CB 0.662 32.341 31.700 -0.035 0.000 0.881 182 I N -0.601 119.958 120.570 -0.018 0.000 4.403 182 I HA 0.569 4.742 4.170 0.005 0.000 0.331 182 I C 0.634 176.736 176.117 -0.025 0.000 1.327 182 I CA -0.078 61.215 61.300 -0.011 0.000 1.175 182 I CB 0.591 38.602 38.000 0.019 0.000 1.165 182 I HN 0.439 nan 8.210 nan 0.000 0.413 183 G N 0.857 109.632 108.800 -0.042 0.000 2.336 183 G HA2 0.388 4.350 3.960 0.005 0.000 0.286 183 G HA3 0.388 4.350 3.960 0.005 0.000 0.286 183 G C -1.968 172.891 174.900 -0.068 0.000 1.269 183 G CA -0.642 44.427 45.100 -0.052 0.000 0.873 183 G HN 0.218 nan 8.290 nan 0.000 0.494 184 E N -1.249 118.908 120.200 -0.071 0.000 2.393 184 E HA 0.696 5.049 4.350 0.005 0.000 0.273 184 E C -1.191 175.359 176.600 -0.083 0.000 0.918 184 E CA -0.758 55.595 56.400 -0.078 0.000 0.773 184 E CB 2.759 32.422 29.700 -0.062 0.000 1.275 184 E HN 0.547 nan 8.360 nan 0.000 0.451 185 T N 0.011 114.510 114.554 -0.092 0.000 2.821 185 T HA 0.449 4.802 4.350 0.005 0.000 0.306 185 T C -0.981 173.673 174.700 -0.077 0.000 1.313 185 T CA -0.338 61.712 62.100 -0.083 0.000 1.012 185 T CB 1.850 70.655 68.868 -0.104 0.000 1.298 185 T HN 0.369 nan 8.240 nan 0.000 0.502 189 A N 0.762 123.706 122.820 0.206 0.000 2.483 189 A HA 0.521 4.844 4.320 0.005 0.000 0.238 189 A C 0.809 178.477 177.584 0.139 0.000 1.070 189 A CA 0.497 52.664 52.037 0.216 0.000 0.770 189 A CB -0.482 18.578 19.000 0.100 0.000 1.008 189 A HN 0.704 nan 8.150 nan 0.000 0.497 190 S N 1.519 117.151 115.700 -0.114 0.000 2.576 190 S HA 0.494 4.967 4.470 0.005 0.000 0.272 190 S C 0.146 174.687 174.600 -0.098 0.000 1.352 190 S CA 0.183 58.216 58.200 -0.278 0.000 1.021 190 S CB 0.325 63.118 63.200 -0.679 0.000 0.887 190 S HN 1.110 nan 8.310 nan 0.000 0.542 191 R N -0.749 119.716 120.500 -0.058 0.000 2.733 191 R HA 0.566 4.909 4.340 0.005 0.000 0.272 191 R C -1.222 175.073 176.300 -0.010 0.000 1.029 191 R CA -0.812 55.277 56.100 -0.019 0.000 0.888 191 R CB 1.007 31.317 30.300 0.017 0.000 1.251 191 R HN 0.557 nan 8.270 nan 0.000 0.464 192 S N 1.090 116.790 115.700 0.001 0.000 2.488 192 S HA 0.357 4.830 4.470 0.005 0.000 0.278 192 S C -0.172 174.445 174.600 0.029 0.000 1.259 192 S CA -0.488 57.717 58.200 0.009 0.000 1.061 192 S CB -0.162 63.044 63.200 0.010 0.000 0.910 192 S HN 0.381 nan 8.310 nan 0.000 0.491 193 L N 4.653 125.899 121.223 0.038 0.000 2.333 193 L HA 0.694 5.036 4.340 0.005 0.000 0.269 193 L C -0.799 176.110 176.870 0.065 0.000 1.010 193 L CA -1.111 53.764 54.840 0.060 0.000 0.818 193 L CB 2.112 44.217 42.059 0.076 0.000 1.306 193 L HN 0.294 nan 8.230 nan 0.000 0.430 194 V N 0.684 120.646 119.914 0.081 0.000 2.409 194 V HA 0.262 4.385 4.120 0.005 0.000 0.291 194 V C -0.938 175.211 176.094 0.091 0.000 1.020 194 V CA -0.446 61.910 62.300 0.093 0.000 0.848 194 V CB 1.781 33.675 31.823 0.118 0.000 0.990 194 V HN 0.650 nan 8.190 nan 0.000 0.430 195 D N 4.262 124.703 120.400 0.069 0.000 2.232 195 D HA 0.332 4.974 4.640 0.005 0.000 0.242 195 D C -0.107 176.154 176.300 -0.064 0.000 1.093 195 D CA -0.327 53.709 54.000 0.060 0.000 0.845 195 D CB 1.043 41.901 40.800 0.097 0.000 1.124 195 D HN 0.393 nan 8.370 nan 0.000 0.467 196 K N 4.750 125.089 120.400 -0.101 0.000 2.276 196 K HA 0.199 4.522 4.320 0.005 0.000 0.283 196 K C -1.627 174.789 176.600 -0.308 0.000 1.044 196 K CA -1.440 54.619 56.287 -0.380 0.000 0.944 196 K CB 1.188 33.568 32.500 -0.200 0.000 1.012 196 K HN 0.301 nan 8.250 nan 0.000 0.472 197 P HA -0.122 nan 4.420 nan 0.000 0.217 197 P C 0.117 177.332 177.300 -0.142 0.000 1.150 197 P CA 0.761 63.630 63.100 -0.385 0.000 0.832 197 P CB 0.220 31.595 31.700 -0.542 0.000 0.787 198 V N 1.130 121.051 119.914 0.012 0.000 2.302 198 V HA -0.033 4.090 4.120 0.005 0.000 0.244 198 V C 1.610 177.809 176.094 0.176 0.000 1.160 198 V CA 0.471 62.876 62.300 0.174 0.000 1.127 198 V CB -0.812 31.114 31.823 0.171 0.000 1.253 198 V HN 0.144 nan 8.190 nan 0.000 0.496 199 H N 3.985 123.089 119.070 0.057 0.000 2.415 199 H HA 0.269 4.827 4.556 0.004 0.000 0.297 199 H C 1.074 176.425 175.328 0.038 0.000 1.048 199 H CA 0.983 57.045 56.048 0.023 0.000 1.365 199 H CB 0.363 30.121 29.762 -0.006 0.000 1.421 199 H HN 0.491 nan 8.280 nan 0.000 0.533 200 R N -0.437 120.083 120.500 0.033 0.000 2.604 200 R HA 0.331 4.674 4.340 0.005 0.000 0.270 200 R C -1.982 174.428 176.300 0.184 0.000 1.052 200 R CA -0.580 55.525 56.100 0.009 0.000 0.902 200 R CB 0.977 31.309 30.300 0.053 0.000 1.233 200 R HN 0.193 nan 8.270 nan 0.000 0.455 201 F N -0.426 119.539 119.950 0.025 0.000 2.596 201 F HA 0.760 5.289 4.527 0.004 0.000 0.311 201 F C -0.961 174.903 175.800 0.106 0.000 1.116 201 F CA -0.613 57.427 58.000 0.066 0.000 0.957 201 F CB 2.193 41.188 39.000 -0.009 0.000 1.250 201 F HN 0.330 nan 8.300 nan 0.000 0.444 202 E N 3.234 123.637 120.200 0.338 0.000 2.390 202 E HA 0.562 4.915 4.350 0.005 0.000 0.277 202 E C -1.598 175.171 176.600 0.282 0.000 0.939 202 E CA -0.988 55.533 56.400 0.202 0.000 0.769 202 E CB 3.425 33.206 29.700 0.135 0.000 1.251 202 E HN 0.717 nan 8.360 nan 0.000 0.450 203 I N 3.222 123.901 120.570 0.181 0.000 2.362 203 I HA 0.377 4.550 4.170 0.005 0.000 0.289 203 I C -0.517 175.638 176.117 0.063 0.000 0.994 203 I CA -0.483 60.903 61.300 0.143 0.000 1.158 203 I CB 1.043 39.142 38.000 0.166 0.000 1.315 203 I HN 0.277 nan 8.210 nan 0.000 0.451 204 I N 8.578 129.165 120.570 0.028 0.000 2.355 204 I HA 0.340 4.513 4.170 0.005 0.000 0.288 204 I C -2.270 173.894 176.117 0.078 0.000 0.999 204 I CA -2.003 59.316 61.300 0.032 0.000 1.163 204 I CB 1.583 39.561 38.000 -0.036 0.000 1.316 204 I HN 0.276 nan 8.210 nan 0.000 0.454 205 P HA 0.050 nan 4.420 nan 0.000 0.281 205 P C -1.244 176.182 177.300 0.209 0.000 1.252 205 P CA -0.179 62.986 63.100 0.108 0.000 0.778 205 P CB 0.887 32.621 31.700 0.057 0.000 0.895 206 W N 4.957 126.226 121.300 -0.053 0.000 3.089 206 W HA 0.100 4.762 4.660 0.002 0.000 0.333 206 W C -0.652 175.835 176.519 -0.055 0.000 1.053 206 W CA -0.367 56.940 57.345 -0.064 0.000 1.257 206 W CB 0.990 30.395 29.460 -0.091 0.000 1.281 206 W HN 0.461 nan 8.180 nan 0.000 0.427 207 N N 3.516 121.998 118.700 -0.363 0.000 2.707 207 N HA -0.217 4.526 4.740 0.005 0.000 0.253 207 N C 0.955 176.429 175.510 -0.061 0.000 0.998 207 N CA 2.342 55.247 53.050 -0.242 0.000 0.751 207 N CB -1.297 37.020 38.487 -0.284 0.000 0.920 207 N HN 1.033 nan 8.380 nan 0.000 0.539 208 G N -1.686 107.093 108.800 -0.036 0.000 2.176 208 G HA2 -0.339 3.624 3.960 0.005 0.000 0.253 208 G HA3 -0.339 3.624 3.960 0.005 0.000 0.253 208 G C 0.049 174.967 174.900 0.031 0.000 0.979 208 G CA 0.823 45.922 45.100 -0.002 0.000 0.641 208 G HN 0.550 nan 8.290 nan 0.000 0.530 209 K N -0.031 120.408 120.400 0.064 0.000 2.221 209 K HA 0.649 4.971 4.320 0.005 0.000 0.243 209 K C -0.213 176.433 176.600 0.076 0.000 0.968 209 K CA -0.789 55.544 56.287 0.077 0.000 0.846 209 K CB 1.416 33.978 32.500 0.104 0.000 1.141 209 K HN 0.081 nan 8.250 nan 0.000 0.434 210 K N 1.683 122.116 120.400 0.055 0.000 2.449 210 K HA 0.299 4.622 4.320 0.005 0.000 0.257 210 K C -1.136 175.471 176.600 0.011 0.000 0.989 210 K CA -0.634 55.680 56.287 0.045 0.000 0.916 210 K CB 1.562 34.090 32.500 0.046 0.000 1.136 210 K HN 0.192 nan 8.250 nan 0.000 0.439 211 V N 2.134 122.038 119.914 -0.016 0.000 2.350 211 V HA 0.319 4.442 4.120 0.005 0.000 0.276 211 V C 0.677 176.647 176.094 -0.207 0.000 1.028 211 V CA -0.935 61.301 62.300 -0.107 0.000 0.860 211 V CB 1.333 33.077 31.823 -0.131 0.000 0.990 211 V HN 0.867 nan 8.190 nan 0.000 0.453 212 G N 3.516 112.047 108.800 -0.449 0.000 2.370 212 G HA2 0.408 4.371 3.960 0.005 0.000 0.272 212 G HA3 0.408 4.371 3.960 0.005 0.000 0.272 212 G C -1.187 173.074 174.900 -1.065 0.000 1.208 212 G CA -0.126 44.392 45.100 -0.971 0.000 0.856 212 G HN 0.681 nan 8.290 nan 0.000 0.500 213 Y N 3.371 123.264 120.300 -0.679 0.000 2.350 213 Y HA 0.673 5.225 4.550 0.004 0.000 0.338 213 Y C -0.918 174.863 175.900 -0.198 0.000 0.961 213 Y CA -1.210 56.604 58.100 -0.476 0.000 1.100 213 Y CB 1.709 40.031 38.460 -0.230 0.000 1.179 213 Y HN 0.575 nan 8.280 nan 0.000 0.454 217 N N 2.868 121.320 118.700 -0.413 0.000 2.254 217 N HA 0.155 4.898 4.740 0.005 0.000 0.190 217 N C -0.902 174.387 175.510 -0.368 0.000 1.107 217 N CA 0.643 53.509 53.050 -0.307 0.000 0.869 217 N CB 0.570 38.947 38.487 -0.182 0.000 0.983 217 N HN 0.706 nan 8.380 nan 0.000 0.487 218 E N -0.646 119.151 120.200 -0.673 0.000 2.388 218 E HA 0.094 4.447 4.350 0.005 0.000 0.289 218 E C -1.389 174.861 176.600 -0.583 0.000 0.944 218 E CA -0.475 55.682 56.400 -0.406 0.000 0.792 218 E CB 0.409 29.969 29.700 -0.235 0.000 1.239 218 E HN -0.078 nan 8.360 nan 0.000 0.412 219 F N 3.683 123.532 119.950 -0.168 0.000 2.619 219 F HA 0.305 4.835 4.527 0.004 0.000 0.350 219 F C 0.532 176.364 175.800 0.053 0.000 1.259 219 F CA 0.091 58.112 58.000 0.035 0.000 1.204 219 F CB 0.319 39.387 39.000 0.113 0.000 1.556 219 F HN 0.089 nan 8.300 nan 0.000 0.650 220 K N 0.960 121.453 120.400 0.155 0.000 2.482 220 K HA 0.657 4.980 4.320 0.005 0.000 0.251 220 K C 0.308 177.086 176.600 0.296 0.000 0.936 220 K CA -0.461 55.951 56.287 0.207 0.000 0.791 220 K CB 1.753 34.372 32.500 0.197 0.000 1.213 220 K HN 0.386 nan 8.250 nan 0.000 0.428 221 A N 2.816 125.752 122.820 0.193 0.000 1.970 221 A HA 0.291 4.614 4.320 0.005 0.000 0.216 221 A C 0.739 178.322 177.584 -0.002 0.000 1.170 221 A CA 1.436 53.548 52.037 0.126 0.000 0.645 221 A CB -0.087 18.947 19.000 0.056 0.000 0.816 221 A HN 0.772 nan 8.150 nan 0.000 0.447 222 G N -2.894 105.792 108.800 -0.190 0.000 2.506 222 G HA2 0.443 4.406 3.960 0.005 0.000 0.292 222 G HA3 0.443 4.406 3.960 0.005 0.000 0.292 222 G C -2.596 171.921 174.900 -0.639 0.000 1.425 222 G CA 0.060 44.699 45.100 -0.768 0.000 0.788 222 G HN -0.156 nan 8.290 nan 0.000 0.490 223 P HA 0.043 nan 4.420 nan 0.000 0.219 223 P C 1.096 178.345 177.300 -0.086 0.000 1.150 223 P CA 1.423 64.408 63.100 -0.192 0.000 0.814 223 P CB 0.045 31.682 31.700 -0.106 0.000 0.787 224 T N -6.240 108.246 114.554 -0.114 0.000 2.949 224 T HA 0.593 4.946 4.350 0.005 0.000 0.287 224 T C 1.675 176.340 174.700 -0.059 0.000 1.034 224 T CA 0.154 62.216 62.100 -0.063 0.000 1.018 224 T CB 0.115 68.951 68.868 -0.055 0.000 1.135 224 T HN -0.007 nan 8.240 nan 0.000 0.532 225 T N -0.680 113.851 114.554 -0.038 0.000 2.680 225 T HA -0.030 4.322 4.350 0.005 0.000 0.268 225 T C 1.479 176.157 174.700 -0.037 0.000 1.033 225 T CA 2.622 64.703 62.100 -0.032 0.000 1.152 225 T CB -1.568 67.283 68.868 -0.028 0.000 0.859 225 T HN 1.005 nan 8.240 nan 0.000 0.452 226 D N 0.156 120.531 120.400 -0.042 0.000 2.623 226 D HA 0.550 5.192 4.640 0.005 0.000 0.252 226 D C 0.604 176.872 176.300 -0.052 0.000 1.294 226 D CA 0.541 54.517 54.000 -0.040 0.000 0.824 226 D CB -0.083 40.697 40.800 -0.033 0.000 1.070 226 D HN 0.587 nan 8.370 nan 0.000 0.487 227 S N -0.335 115.319 115.700 -0.078 0.000 2.554 227 S HA 0.311 4.784 4.470 0.005 0.000 0.278 227 S C 0.552 175.088 174.600 -0.108 0.000 1.242 227 S CA -0.236 57.900 58.200 -0.106 0.000 1.051 227 S CB 1.545 64.648 63.200 -0.162 0.000 0.986 227 S HN 0.261 nan 8.310 nan 0.000 0.502 228 Q N 2.654 122.402 119.800 -0.086 0.000 2.219 228 Q HA 0.247 4.590 4.340 0.005 0.000 0.209 228 Q C 1.788 177.753 176.000 -0.058 0.000 0.854 228 Q CA 0.252 56.022 55.803 -0.055 0.000 0.960 228 Q CB 0.408 29.130 28.738 -0.028 0.000 1.116 228 Q HN 0.842 nan 8.270 nan 0.000 0.500 229 A N 0.274 123.015 122.820 -0.131 0.000 1.927 229 A HA -0.235 4.088 4.320 0.005 0.000 0.220 229 A C 1.383 178.993 177.584 0.043 0.000 1.185 229 A CA 1.590 53.568 52.037 -0.098 0.000 0.639 229 A CB -0.556 18.327 19.000 -0.195 0.000 0.820 229 A HN 0.310 nan 8.150 nan 0.000 0.451 230 Y N -0.157 120.167 120.300 0.040 0.000 2.337 230 Y HA -0.030 4.523 4.550 0.005 0.000 0.293 230 Y C 2.321 178.259 175.900 0.064 0.000 1.123 230 Y CA 0.556 58.691 58.100 0.060 0.000 1.201 230 Y CB -0.832 37.668 38.460 0.066 0.000 1.011 230 Y HN 0.287 nan 8.280 nan 0.000 0.545 231 N N 0.445 119.260 118.700 0.192 0.000 2.166 231 N HA -0.151 4.592 4.740 0.005 0.000 0.186 231 N C 1.211 176.753 175.510 0.053 0.000 1.019 231 N CA 1.468 54.579 53.050 0.101 0.000 0.856 231 N CB -0.329 38.190 38.487 0.054 0.000 0.993 231 N HN 0.350 nan 8.380 nan 0.000 0.426 232 D N 0.751 121.183 120.400 0.053 0.000 2.178 232 D HA -0.087 4.556 4.640 0.005 0.000 0.202 232 D C 1.142 177.465 176.300 0.039 0.000 0.974 232 D CA 0.719 54.738 54.000 0.031 0.000 0.841 232 D CB -0.193 40.620 40.800 0.022 0.000 0.953 232 D HN 0.213 nan 8.370 nan 0.000 0.478 233 D N 0.407 120.858 120.400 0.084 0.000 2.117 233 D HA -0.132 4.511 4.640 0.005 0.000 0.197 233 D C 2.179 178.478 176.300 -0.002 0.000 0.987 233 D CA 0.358 54.400 54.000 0.070 0.000 0.829 233 D CB -0.297 40.590 40.800 0.144 0.000 0.961 233 D HN 0.145 nan 8.370 nan 0.000 0.460 234 L N 1.164 122.408 121.223 0.036 0.000 2.046 234 L HA -0.129 4.214 4.340 0.005 0.000 0.208 234 L C 2.248 179.124 176.870 0.010 0.000 1.077 234 L CA 1.615 56.455 54.840 0.001 0.000 0.747 234 L CB -0.228 41.803 42.059 -0.047 0.000 0.896 234 L HN -0.131 nan 8.230 nan 0.000 0.432 235 R N -0.942 119.545 120.500 -0.022 0.000 2.091 235 R HA -0.199 4.144 4.340 0.005 0.000 0.238 235 R C 2.453 178.752 176.300 -0.002 0.000 1.136 235 R CA 1.709 57.801 56.100 -0.013 0.000 0.959 235 R CB -0.417 29.868 30.300 -0.025 0.000 0.856 235 R HN 0.351 nan 8.270 nan 0.000 0.437 236 R N 0.581 121.050 120.500 -0.052 0.000 2.081 236 R HA -0.100 4.243 4.340 0.005 0.000 0.235 236 R C 2.180 178.338 176.300 -0.236 0.000 1.131 236 R CA 1.445 57.490 56.100 -0.091 0.000 0.960 236 R CB -0.214 30.052 30.300 -0.058 0.000 0.856 236 R HN 0.226 nan 8.270 nan 0.000 0.436 237 A N 0.151 122.695 122.820 -0.459 0.000 1.877 237 A HA -0.159 4.164 4.320 0.005 0.000 0.216 237 A C 1.950 179.090 177.584 -0.739 0.000 1.186 237 A CA 1.318 52.744 52.037 -1.018 0.000 0.620 237 A CB -0.746 17.559 19.000 -1.158 0.000 0.822 237 A HN 0.385 nan 8.150 nan 0.000 0.443 238 F N -0.348 119.424 119.950 -0.296 0.000 2.186 238 F HA -0.072 4.457 4.527 0.003 0.000 0.299 238 F C 2.441 178.240 175.800 -0.001 0.000 1.090 238 F CA 1.589 59.602 58.000 0.020 0.000 1.307 238 F CB -0.286 38.739 39.000 0.042 0.000 1.019 238 F HN 0.183 nan 8.300 nan 0.000 0.489 239 R N 0.569 121.114 120.500 0.076 0.000 2.091 239 R HA -0.184 4.159 4.340 0.005 0.000 0.238 239 R C 1.705 178.006 176.300 0.002 0.000 1.136 239 R CA 2.133 58.258 56.100 0.041 0.000 0.959 239 R CB -0.458 29.849 30.300 0.012 0.000 0.856 239 R HN 0.161 nan 8.270 nan 0.000 0.437 240 D N -0.213 120.125 120.400 -0.103 0.000 2.144 240 D HA -0.149 4.494 4.640 0.005 0.000 0.199 240 D C 1.731 178.010 176.300 -0.034 0.000 0.984 240 D CA 1.062 55.005 54.000 -0.095 0.000 0.834 240 D CB -0.290 40.429 40.800 -0.136 0.000 0.955 240 D HN 0.177 nan 8.370 nan 0.000 0.465 241 F N 1.170 121.108 119.950 -0.021 0.000 2.134 241 F HA -0.104 4.428 4.527 0.007 0.000 0.299 241 F C 2.584 178.389 175.800 0.010 0.000 1.097 241 F CA 0.788 58.769 58.000 -0.031 0.000 1.264 241 F CB -0.886 38.039 39.000 -0.126 0.000 1.001 241 F HN 0.003 nan 8.300 nan 0.000 0.479 242 Q N -0.095 119.831 119.800 0.210 0.000 2.079 242 Q HA -0.172 4.171 4.340 0.005 0.000 0.200 242 Q C 2.034 178.094 176.000 0.101 0.000 0.974 242 Q CA 2.165 58.053 55.803 0.141 0.000 0.840 242 Q CB -0.249 28.561 28.738 0.120 0.000 0.898 242 Q HN 0.329 nan 8.270 nan 0.000 0.430 243 T N -0.218 114.386 114.554 0.084 0.000 2.699 243 T HA -0.153 4.199 4.350 0.005 0.000 0.268 243 T C 1.488 176.230 174.700 0.070 0.000 1.036 243 T CA 1.352 63.490 62.100 0.063 0.000 1.147 243 T CB -0.519 68.378 68.868 0.047 0.000 0.862 243 T HN 0.572 nan 8.240 nan 0.000 0.446 244 G N -0.115 108.742 108.800 0.095 0.000 2.744 244 G HA2 0.329 4.292 3.960 0.005 0.000 0.211 244 G HA3 0.329 4.292 3.960 0.005 0.000 0.211 244 G C 1.111 176.064 174.900 0.089 0.000 1.143 244 G CA 0.423 45.581 45.100 0.096 0.000 0.788 244 G HN 0.833 nan 8.290 nan 0.000 0.534 245 G N -0.709 108.145 108.800 0.089 0.000 2.176 245 G HA2 -0.240 3.723 3.960 0.005 0.000 0.252 245 G HA3 -0.240 3.723 3.960 0.005 0.000 0.252 245 G C 0.346 175.287 174.900 0.069 0.000 1.024 245 G CA 0.038 45.180 45.100 0.071 0.000 0.755 245 G HN 0.682 nan 8.290 nan 0.000 0.507 246 V N 0.693 120.658 119.914 0.085 0.000 2.644 246 V HA 0.157 4.279 4.120 0.005 0.000 0.305 246 V C 1.281 177.404 176.094 0.048 0.000 1.053 246 V CA 1.504 63.834 62.300 0.050 0.000 1.186 246 V CB 0.771 32.601 31.823 0.012 0.000 0.895 246 V HN 0.801 nan 8.190 nan 0.000 0.490 247 N N 2.189 120.915 118.700 0.042 0.000 2.143 247 N HA 0.184 4.927 4.740 0.005 0.000 0.222 247 N C -0.109 175.440 175.510 0.065 0.000 1.264 247 N CA -0.312 52.768 53.050 0.050 0.000 0.897 247 N CB 0.750 39.264 38.487 0.046 0.000 1.092 247 N HN 0.570 nan 8.380 nan 0.000 0.516 248 E N -0.150 120.088 120.200 0.064 0.000 2.416 248 E HA 0.453 4.806 4.350 0.005 0.000 0.273 248 E C -1.686 174.979 176.600 0.108 0.000 0.935 248 E CA -0.625 55.838 56.400 0.105 0.000 0.784 248 E CB 2.316 32.066 29.700 0.083 0.000 1.301 248 E HN 0.061 nan 8.360 nan 0.000 0.454 249 F N 0.370 120.315 119.950 -0.008 0.000 2.604 249 F HA 0.322 4.851 4.527 0.003 0.000 0.316 249 F C -1.415 174.399 175.800 0.023 0.000 1.136 249 F CA -0.608 57.335 58.000 -0.096 0.000 0.989 249 F CB 1.469 40.371 39.000 -0.164 0.000 1.258 249 F HN 0.124 nan 8.300 nan 0.000 0.451 250 V N 6.741 126.552 119.914 -0.173 0.000 2.326 250 V HA 0.367 4.490 4.120 0.005 0.000 0.281 250 V C -0.837 175.222 176.094 -0.059 0.000 1.015 250 V CA -0.657 61.653 62.300 0.017 0.000 0.823 250 V CB 1.299 33.130 31.823 0.014 0.000 1.009 250 V HN 0.572 nan 8.190 nan 0.000 0.436 251 L N 4.475 125.820 121.223 0.202 0.000 2.255 251 L HA 0.562 4.905 4.340 0.005 0.000 0.289 251 L C -0.091 176.812 176.870 0.054 0.000 1.046 251 L CA 0.231 55.184 54.840 0.189 0.000 0.816 251 L CB 1.024 43.258 42.059 0.292 0.000 1.197 251 L HN 0.569 nan 8.230 nan 0.000 0.427 252 D N 5.276 125.627 120.400 -0.081 0.000 2.411 252 D HA 0.179 4.822 4.640 0.005 0.000 0.225 252 D C 0.234 176.500 176.300 -0.056 0.000 1.156 252 D CA 0.059 54.016 54.000 -0.071 0.000 0.874 252 D CB 0.592 41.310 40.800 -0.136 0.000 1.034 252 D HN 0.637 nan 8.370 nan 0.000 0.502 253 L N 4.354 125.581 121.223 0.007 0.000 2.872 253 L HA 0.198 4.541 4.340 0.005 0.000 0.245 253 L C 2.283 179.155 176.870 0.003 0.000 1.211 253 L CA -0.302 54.565 54.840 0.046 0.000 1.013 253 L CB 0.068 42.210 42.059 0.139 0.000 1.326 253 L HN 0.311 nan 8.230 nan 0.000 0.525 254 R N -0.244 120.193 120.500 -0.106 0.000 2.127 254 R HA -0.190 4.153 4.340 0.005 0.000 0.238 254 R C 0.559 176.814 176.300 -0.075 0.000 1.134 254 R CA 1.718 57.722 56.100 -0.161 0.000 0.975 254 R CB -0.333 29.755 30.300 -0.353 0.000 0.865 254 R HN 0.254 nan 8.270 nan 0.000 0.447 255 Y N 0.189 120.498 120.300 0.014 0.000 2.660 255 Y HA 0.331 4.885 4.550 0.006 0.000 0.254 255 Y C -0.188 175.675 175.900 -0.062 0.000 1.176 255 Y CA -1.819 56.262 58.100 -0.033 0.000 1.195 255 Y CB -0.088 38.309 38.460 -0.104 0.000 1.190 255 Y HN 0.063 nan 8.280 nan 0.000 0.535 256 N N 1.480 120.243 118.700 0.105 0.000 2.415 256 N HA -0.006 4.737 4.740 0.005 0.000 0.246 256 N C 1.023 176.611 175.510 0.130 0.000 1.078 256 N CA 0.471 53.575 53.050 0.090 0.000 0.942 256 N CB 1.069 39.632 38.487 0.128 0.000 1.140 256 N HN 0.327 nan 8.380 nan 0.000 0.501 257 T N 0.482 115.091 114.554 0.092 0.000 3.129 257 T HA 0.354 4.707 4.350 0.005 0.000 0.251 257 T C 0.985 175.741 174.700 0.094 0.000 1.117 257 T CA 0.397 62.548 62.100 0.085 0.000 1.034 257 T CB -0.071 68.826 68.868 0.049 0.000 0.968 257 T HN 0.610 nan 8.240 nan 0.000 0.526 258 G N -0.464 108.427 108.800 0.152 0.000 2.341 258 G HA2 0.425 4.388 3.960 0.005 0.000 0.196 258 G HA3 0.425 4.388 3.960 0.005 0.000 0.196 258 G C 0.092 175.108 174.900 0.192 0.000 1.231 258 G CA -0.266 44.913 45.100 0.131 0.000 1.155 258 G HN 1.640 nan 8.290 nan 0.000 0.529 259 G N -1.389 107.457 108.800 0.078 0.000 2.217 259 G HA2 0.495 4.458 3.960 0.005 0.000 0.126 259 G HA3 0.495 4.458 3.960 0.005 0.000 0.126 259 G C 0.321 175.257 174.900 0.060 0.000 1.293 259 G CA 1.118 46.285 45.100 0.112 0.000 1.219 259 G HN 2.396 nan 8.290 nan 0.000 0.477 260 S N 0.279 116.058 115.700 0.133 0.000 2.513 260 S HA 0.537 5.010 4.470 0.005 0.000 0.276 260 S C 1.635 176.268 174.600 0.055 0.000 1.254 260 S CA -0.148 58.102 58.200 0.083 0.000 1.053 260 S CB 0.795 64.061 63.200 0.110 0.000 0.958 260 S HN 0.691 nan 8.310 nan 0.000 0.491 261 L N 3.186 124.401 121.223 -0.014 0.000 2.291 261 L HA -0.006 4.337 4.340 0.005 0.000 0.214 261 L C 1.742 178.612 176.870 -0.000 0.000 1.120 261 L CA 0.717 55.529 54.840 -0.047 0.000 0.799 261 L CB -0.343 41.673 42.059 -0.071 0.000 0.925 261 L HN 0.661 nan 8.230 nan 0.000 0.446 262 D N -0.353 120.064 120.400 0.027 0.000 2.144 262 D HA -0.138 4.504 4.640 0.005 0.000 0.200 262 D C 2.237 178.575 176.300 0.064 0.000 0.978 262 D CA 1.160 55.176 54.000 0.027 0.000 0.833 262 D CB -0.065 40.747 40.800 0.020 0.000 0.961 262 D HN 0.384 nan 8.370 nan 0.000 0.470 263 C N 1.333 120.720 119.300 0.146 0.000 2.429 263 C HA -0.040 4.422 4.460 0.005 0.000 0.277 263 C C 2.972 178.132 174.990 0.283 0.000 1.262 263 C CA 0.756 59.916 59.018 0.237 0.000 1.733 263 C CB -0.942 27.042 27.740 0.407 0.000 2.010 263 C HN 0.358 nan 8.230 nan 0.000 0.483 264 A N -0.170 122.841 122.820 0.318 0.000 1.902 264 A HA -0.272 4.051 4.320 0.005 0.000 0.217 264 A C 2.179 179.790 177.584 0.046 0.000 1.181 264 A CA 1.932 54.101 52.037 0.220 0.000 0.623 264 A CB -0.780 18.162 19.000 -0.098 0.000 0.818 264 A HN 0.738 nan 8.150 nan 0.000 0.443 265 Q N -0.868 118.923 119.800 -0.015 0.000 2.050 265 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 265 Q C 2.024 177.978 176.000 -0.078 0.000 0.980 265 Q CA 1.732 57.488 55.803 -0.079 0.000 0.840 265 Q CB -0.258 28.433 28.738 -0.079 0.000 0.898 265 Q HN 0.547 nan 8.270 nan 0.000 0.424 266 L N 0.720 121.906 121.223 -0.061 0.000 1.989 266 L HA -0.197 4.146 4.340 0.005 0.000 0.211 266 L C 2.216 178.957 176.870 -0.215 0.000 1.071 266 L CA 1.667 56.438 54.840 -0.116 0.000 0.749 266 L CB -0.982 41.018 42.059 -0.099 0.000 0.890 266 L HN 0.400 nan 8.230 nan 0.000 0.431 267 L N -0.521 120.574 121.223 -0.212 0.000 1.989 267 L HA -0.261 4.082 4.340 0.005 0.000 0.211 267 L C 2.569 179.296 176.870 -0.238 0.000 1.071 267 L CA 2.211 56.857 54.840 -0.323 0.000 0.749 267 L CB -1.111 40.824 42.059 -0.207 0.000 0.890 267 L HN 0.465 nan 8.230 nan 0.000 0.431 268 C N -1.005 118.238 119.300 -0.095 0.000 2.413 268 C HA -0.106 4.356 4.460 0.005 0.000 0.276 268 C C 1.747 176.786 174.990 0.082 0.000 1.248 268 C CA 0.789 59.808 59.018 0.001 0.000 1.742 268 C CB -1.374 26.357 27.740 -0.015 0.000 2.017 268 C HN 0.575 nan 8.230 nan 0.000 0.481 272 A N 1.460 124.197 122.820 -0.138 0.000 2.406 272 A HA 0.521 4.844 4.320 0.005 0.000 0.243 272 A C -2.362 175.079 177.584 -0.238 0.000 1.082 272 A CA -0.646 51.239 52.037 -0.254 0.000 0.786 272 A CB -0.573 18.067 19.000 -0.599 0.000 1.029 272 A HN -0.092 nan 8.150 nan 0.000 0.495 273 P HA 0.167 nan 4.420 nan 0.000 0.268 273 P C 0.609 177.781 177.300 -0.214 0.000 1.205 273 P CA 0.722 63.717 63.100 -0.175 0.000 0.771 273 P CB 0.752 32.368 31.700 -0.140 0.000 0.858 274 A N 3.795 126.534 122.820 -0.135 0.000 1.978 274 A HA -0.208 4.115 4.320 0.005 0.000 0.220 274 A C 1.521 179.033 177.584 -0.120 0.000 1.170 274 A CA 1.968 53.936 52.037 -0.116 0.000 0.636 274 A CB -1.201 17.761 19.000 -0.064 0.000 0.810 274 A HN 0.629 nan 8.150 nan 0.000 0.448 275 D N -0.597 119.739 120.400 -0.108 0.000 2.378 275 D HA -0.023 4.620 4.640 0.005 0.000 0.227 275 D C 0.520 176.748 176.300 -0.120 0.000 1.012 275 D CA 0.477 54.426 54.000 -0.086 0.000 0.905 275 D CB -0.037 40.733 40.800 -0.050 0.000 0.895 275 D HN 0.140 nan 8.370 nan 0.000 0.532 279 Q N 1.173 121.043 119.800 0.118 0.000 2.368 279 Q HA 0.336 4.679 4.340 0.005 0.000 0.237 279 Q C -0.174 175.909 176.000 0.137 0.000 0.987 279 Q CA -0.131 55.763 55.803 0.153 0.000 0.896 279 Q CB 1.522 30.359 28.738 0.165 0.000 1.241 279 Q HN 0.184 nan 8.270 nan 0.000 0.485 280 L N 2.187 123.497 121.223 0.145 0.000 2.499 280 L HA -0.097 4.245 4.340 0.005 0.000 0.273 280 L C 0.820 177.693 176.870 0.005 0.000 1.195 280 L CA 0.059 54.944 54.840 0.075 0.000 0.882 280 L CB 0.236 42.363 42.059 0.114 0.000 1.133 280 L HN 0.641 nan 8.230 nan 0.000 0.483 281 L N 3.895 124.995 121.223 -0.205 0.000 2.515 281 L HA 0.541 4.884 4.340 0.005 0.000 0.202 281 L C 0.407 177.199 176.870 -0.131 0.000 1.056 281 L CA 0.771 55.376 54.840 -0.391 0.000 0.847 281 L CB 0.391 41.990 42.059 -0.767 0.000 1.131 281 L HN 0.626 nan 8.230 nan 0.000 0.484 282 A N -0.270 122.495 122.820 -0.092 0.000 2.549 282 A HA 0.673 4.996 4.320 0.005 0.000 0.297 282 A C -1.745 175.843 177.584 0.007 0.000 1.061 282 A CA -0.402 51.620 52.037 -0.025 0.000 0.690 282 A CB 1.087 20.050 19.000 -0.062 0.000 1.287 282 A HN 0.072 nan 8.150 nan 0.000 0.402 283 L N 2.472 123.726 121.223 0.053 0.000 2.353 283 L HA 0.374 4.717 4.340 0.005 0.000 0.270 283 L C -1.308 175.575 176.870 0.021 0.000 1.003 283 L CA -0.681 54.210 54.840 0.085 0.000 0.862 283 L CB 1.191 43.363 42.059 0.188 0.000 1.221 283 L HN 0.509 nan 8.230 nan 0.000 0.430 284 L N 4.998 126.220 121.223 -0.002 0.000 2.278 284 L HA 0.369 4.712 4.340 0.005 0.000 0.287 284 L C 0.158 177.029 176.870 0.002 0.000 1.072 284 L CA 0.166 54.965 54.840 -0.069 0.000 0.819 284 L CB 0.280 42.345 42.059 0.011 0.000 1.176 284 L HN 0.392 nan 8.230 nan 0.000 0.435 285 R N 3.901 124.321 120.500 -0.134 0.000 2.388 285 R HA 0.388 4.731 4.340 0.005 0.000 0.314 285 R C -0.728 175.495 176.300 -0.129 0.000 0.959 285 R CA -0.684 55.412 56.100 -0.006 0.000 0.851 285 R CB 1.068 31.424 30.300 0.093 0.000 1.168 285 R HN 0.335 nan 8.270 nan 0.000 0.472 286 Y N 0.245 120.515 120.300 -0.050 0.000 2.378 286 Y HA 0.175 4.728 4.550 0.005 0.000 0.351 286 Y C 1.715 177.601 175.900 -0.024 0.000 1.351 286 Y CA -0.010 58.056 58.100 -0.057 0.000 1.616 286 Y CB 0.441 38.883 38.460 -0.030 0.000 1.622 286 Y HN 0.534 nan 8.280 nan 0.000 0.568 287 S N -0.290 115.515 115.700 0.174 0.000 2.634 287 S HA 0.018 4.491 4.470 0.005 0.000 0.261 287 S C 0.609 175.317 174.600 0.179 0.000 1.271 287 S CA -0.162 58.139 58.200 0.168 0.000 0.985 287 S CB 0.496 63.869 63.200 0.288 0.000 0.968 287 S HN 0.674 nan 8.310 nan 0.000 0.568 288 D N -0.460 120.062 120.400 0.204 0.000 2.378 288 D HA -0.085 4.557 4.640 0.005 0.000 0.222 288 D C 1.049 177.416 176.300 0.111 0.000 0.980 288 D CA 0.986 55.076 54.000 0.151 0.000 0.907 288 D CB -0.308 40.578 40.800 0.143 0.000 0.899 288 D HN 0.645 nan 8.370 nan 0.000 0.527 289 K N -0.592 119.862 120.400 0.090 0.000 2.404 289 K HA 0.200 4.523 4.320 0.005 0.000 0.194 289 K C 0.514 177.097 176.600 -0.029 0.000 1.023 289 K CA -0.037 56.232 56.287 -0.030 0.000 1.094 289 K CB 0.631 33.008 32.500 -0.205 0.000 0.841 289 K HN -0.056 nan 8.250 nan 0.000 0.523 290 R N 0.668 121.177 120.500 0.015 0.000 2.688 290 R HA 0.135 4.478 4.340 0.005 0.000 0.396 290 R C 0.687 176.965 176.300 -0.036 0.000 1.081 290 R CA 0.020 56.099 56.100 -0.035 0.000 1.093 290 R CB 0.414 30.693 30.300 -0.035 0.000 1.338 290 R HN -0.078 nan 8.270 nan 0.000 0.613 291 V N 1.443 121.357 119.914 0.001 0.000 2.720 291 V HA -0.261 3.862 4.120 0.005 0.000 0.256 291 V C 2.510 178.582 176.094 -0.037 0.000 1.082 291 V CA 2.267 64.575 62.300 0.012 0.000 1.101 291 V CB -0.344 31.494 31.823 0.025 0.000 0.693 291 V HN 0.501 nan 8.190 nan 0.000 0.479 292 E N 1.622 121.776 120.200 -0.076 0.000 2.153 292 E HA -0.214 4.139 4.350 0.005 0.000 0.194 292 E C 2.008 178.513 176.600 -0.158 0.000 0.988 292 E CA 1.652 57.995 56.400 -0.095 0.000 0.811 292 E CB -0.307 29.338 29.700 -0.091 0.000 0.746 292 E HN 0.553 nan 8.360 nan 0.000 0.466 293 A N 1.119 123.753 122.820 -0.309 0.000 2.169 293 A HA -0.002 4.321 4.320 0.005 0.000 0.212 293 A C 0.648 178.032 177.584 -0.332 0.000 1.153 293 A CA -0.127 51.585 52.037 -0.543 0.000 0.756 293 A CB -0.351 17.880 19.000 -1.281 0.000 0.813 293 A HN 0.114 nan 8.150 nan 0.000 0.471 294 N N 1.353 120.008 118.700 -0.075 0.000 2.353 294 N HA 0.178 4.921 4.740 0.005 0.000 0.248 294 N C -0.217 175.343 175.510 0.085 0.000 1.240 294 N CA 0.765 53.901 53.050 0.144 0.000 0.862 294 N CB 0.191 38.750 38.487 0.119 0.000 1.086 294 N HN 0.518 nan 8.380 nan 0.000 0.453 295 Q N 0.467 120.337 119.800 0.116 0.000 2.340 295 Q HA 0.298 4.641 4.340 0.005 0.000 0.276 295 Q C -1.681 174.348 176.000 0.049 0.000 1.048 295 Q CA -0.744 55.097 55.803 0.064 0.000 0.832 295 Q CB 2.100 30.875 28.738 0.061 0.000 1.373 295 Q HN 0.422 nan 8.270 nan 0.000 0.409 296 D N 2.882 123.299 120.400 0.028 0.000 2.441 296 D HA 0.339 4.982 4.640 0.005 0.000 0.231 296 D C -0.672 175.624 176.300 -0.007 0.000 1.073 296 D CA -0.147 53.864 54.000 0.019 0.000 0.850 296 D CB 0.945 41.760 40.800 0.024 0.000 1.062 296 D HN 0.303 nan 8.370 nan 0.000 0.524 297 L N 1.936 123.141 121.223 -0.030 0.000 2.326 297 L HA 0.389 4.732 4.340 0.005 0.000 0.278 297 L C 1.223 178.027 176.870 -0.110 0.000 1.092 297 L CA -0.401 54.397 54.840 -0.069 0.000 0.810 297 L CB 1.083 43.088 42.059 -0.089 0.000 1.153 297 L HN 0.307 nan 8.230 nan 0.000 0.439 298 T N -1.424 113.064 114.554 -0.110 0.000 2.949 298 T HA 0.511 4.864 4.350 0.005 0.000 0.287 298 T C -0.210 174.375 174.700 -0.191 0.000 1.034 298 T CA -0.681 61.340 62.100 -0.132 0.000 1.018 298 T CB 0.976 69.827 68.868 -0.029 0.000 1.135 298 T HN 0.120 nan 8.240 nan 0.000 0.532 299 F N 2.604 122.479 119.950 -0.125 0.000 2.490 299 F HA 0.308 4.837 4.527 0.004 0.000 0.357 299 F C 1.038 176.776 175.800 -0.105 0.000 1.166 299 F CA -0.451 57.461 58.000 -0.147 0.000 1.116 299 F CB -0.183 38.688 39.000 -0.213 0.000 1.171 299 F HN 0.517 nan 8.300 nan 0.000 0.576 300 N N 6.342 125.068 118.700 0.043 0.000 2.558 300 N HA 0.259 5.002 4.740 0.005 0.000 0.242 300 N C -1.834 173.675 175.510 -0.002 0.000 0.979 300 N CA -2.549 50.506 53.050 0.009 0.000 0.931 300 N CB 1.432 39.908 38.487 -0.017 0.000 1.122 300 N HN 0.091 nan 8.380 nan 0.000 0.508 301 P HA -0.047 nan 4.420 nan 0.000 0.226 301 P C 0.332 177.621 177.300 -0.018 0.000 1.153 301 P CA 0.861 63.953 63.100 -0.014 0.000 0.777 301 P CB 0.658 32.349 31.700 -0.014 0.000 0.794 302 E N -0.232 119.958 120.200 -0.015 0.000 2.347 302 E HA -0.016 4.337 4.350 0.005 0.000 0.196 302 E C 1.921 178.508 176.600 -0.022 0.000 1.008 302 E CA 0.504 56.894 56.400 -0.016 0.000 0.852 302 E CB -0.863 28.829 29.700 -0.013 0.000 0.783 302 E HN 0.285 nan 8.360 nan 0.000 0.505 303 L N 0.000 121.206 121.223 -0.029 0.000 2.395 303 L HA -0.015 4.328 4.340 0.005 0.000 0.218 303 L C 1.826 178.666 176.870 -0.050 0.000 1.130 303 L CA 0.363 55.180 54.840 -0.039 0.000 0.826 303 L CB -0.184 41.847 42.059 -0.047 0.000 0.941 303 L HN 0.203 nan 8.230 nan 0.000 0.451 304 I N -1.428 119.113 120.570 -0.049 0.000 2.202 304 I HA -0.244 3.929 4.170 0.005 0.000 0.242 304 I C 1.637 177.729 176.117 -0.041 0.000 1.091 304 I CA 0.464 61.729 61.300 -0.058 0.000 1.368 304 I CB -0.150 37.823 38.000 -0.045 0.000 1.058 304 I HN 0.352 nan 8.210 nan 0.000 0.410 305 Q N 0.246 120.030 119.800 -0.027 0.000 2.049 305 Q HA -0.353 3.990 4.340 0.005 0.000 0.409 305 Q C 1.614 177.607 176.000 -0.012 0.000 0.726 305 Q CA 2.344 58.136 55.803 -0.018 0.000 0.896 305 Q CB -1.579 27.147 28.738 -0.019 0.000 3.134 305 Q HN 0.544 nan 8.270 nan 0.000 0.836 306 S N 0.742 116.436 115.700 -0.010 0.000 2.603 306 S HA 0.193 4.666 4.470 0.005 0.000 0.229 306 S C 1.006 175.608 174.600 0.003 0.000 0.972 306 S CA 0.710 58.908 58.200 -0.002 0.000 0.935 306 S CB -0.247 62.952 63.200 -0.001 0.000 0.769 306 S HN 0.720 nan 8.310 nan 0.000 0.536 307 G N 0.854 109.653 108.800 -0.002 0.000 2.504 307 G HA2 0.682 4.644 3.960 0.005 0.000 0.257 307 G HA3 0.682 4.644 3.960 0.005 0.000 0.257 307 G C -0.464 174.462 174.900 0.043 0.000 1.451 307 G CA -0.465 44.647 45.100 0.020 0.000 1.059 307 G HN 0.904 nan 8.290 nan 0.000 0.550 308 A N -0.801 122.071 122.820 0.086 0.000 2.566 308 A HA 0.556 4.879 4.320 0.005 0.000 0.297 308 A C -0.674 176.980 177.584 0.117 0.000 1.059 308 A CA -0.666 51.431 52.037 0.099 0.000 0.691 308 A CB 1.327 20.407 19.000 0.133 0.000 1.282 308 A HN 0.717 nan 8.150 nan 0.000 0.401 309 N N 2.083 120.818 118.700 0.058 0.000 2.499 309 N HA 0.329 5.072 4.740 0.005 0.000 0.281 309 N C -0.035 175.522 175.510 0.079 0.000 1.098 309 N CA -0.365 52.708 53.050 0.038 0.000 0.979 309 N CB 0.993 39.468 38.487 -0.019 0.000 1.121 309 N HN 0.623 nan 8.380 nan 0.000 0.466 310 L N 2.230 123.508 121.223 0.093 0.000 2.607 310 L HA 0.087 4.430 4.340 0.005 0.000 0.228 310 L C 0.572 177.458 176.870 0.026 0.000 1.123 310 L CA -0.127 54.763 54.840 0.083 0.000 0.890 310 L CB -0.594 41.525 42.059 0.101 0.000 1.103 310 L HN 0.679 nan 8.230 nan 0.000 0.468 311 N N 1.422 120.115 118.700 -0.011 0.000 2.705 311 N HA -0.208 4.535 4.740 0.005 0.000 0.255 311 N C -0.587 174.907 175.510 -0.027 0.000 1.008 311 N CA 0.514 53.544 53.050 -0.033 0.000 0.742 311 N CB -1.242 37.234 38.487 -0.018 0.000 0.906 311 N HN 0.280 nan 8.380 nan 0.000 0.541 312 L N -0.276 120.924 121.223 -0.038 0.000 2.399 312 L HA 0.365 4.707 4.340 0.005 0.000 0.265 312 L C 1.679 178.527 176.870 -0.036 0.000 1.089 312 L CA 0.110 54.935 54.840 -0.024 0.000 0.802 312 L CB 1.318 43.359 42.059 -0.028 0.000 1.180 312 L HN 0.367 nan 8.230 nan 0.000 0.454 313 S N -2.036 113.653 115.700 -0.017 0.000 2.506 313 S HA 0.193 4.666 4.470 0.005 0.000 0.219 313 S C 0.511 175.093 174.600 -0.030 0.000 1.031 313 S CA -0.192 57.995 58.200 -0.021 0.000 0.911 313 S CB 0.454 63.650 63.200 -0.006 0.000 0.812 313 S HN 0.644 nan 8.310 nan 0.000 0.497 314 T N 1.445 115.980 114.554 -0.032 0.000 2.912 314 T HA 0.693 5.046 4.350 0.005 0.000 0.299 314 T C -1.697 172.954 174.700 -0.083 0.000 1.052 314 T CA -0.533 61.513 62.100 -0.090 0.000 0.996 314 T CB 2.156 70.970 68.868 -0.089 0.000 1.070 314 T HN 0.165 nan 8.240 nan 0.000 0.465 315 V N 3.268 123.078 119.914 -0.172 0.000 2.760 315 V HA 0.635 4.758 4.120 0.005 0.000 0.309 315 V C -1.974 173.987 176.094 -0.221 0.000 1.077 315 V CA -0.774 61.486 62.300 -0.066 0.000 0.910 315 V CB 1.503 33.310 31.823 -0.027 0.000 1.008 315 V HN 0.875 nan 8.190 nan 0.000 0.424 316 Y N 4.776 125.115 120.300 0.064 0.000 2.328 316 Y HA 0.657 5.211 4.550 0.007 0.000 0.337 316 Y C 0.171 176.103 175.900 0.052 0.000 1.008 316 Y CA -0.695 57.428 58.100 0.037 0.000 1.129 316 Y CB 1.914 40.371 38.460 -0.004 0.000 1.185 316 Y HN 0.401 nan 8.280 nan 0.000 0.476 317 V N 5.660 125.653 119.914 0.131 0.000 2.378 317 V HA 0.335 4.458 4.120 0.005 0.000 0.288 317 V C -0.276 175.873 176.094 0.092 0.000 1.016 317 V CA -0.985 61.372 62.300 0.094 0.000 0.840 317 V CB 1.303 33.146 31.823 0.033 0.000 0.994 317 V HN 0.591 nan 8.190 nan 0.000 0.431 318 L N 5.561 126.832 121.223 0.081 0.000 2.290 318 L HA 0.655 4.998 4.340 0.005 0.000 0.284 318 L C 0.502 177.402 176.870 0.050 0.000 1.078 318 L CA -0.003 54.873 54.840 0.061 0.000 0.815 318 L CB 1.260 43.345 42.059 0.043 0.000 1.162 318 L HN 0.807 nan 8.230 nan 0.000 0.435 319 T N -0.784 113.811 114.554 0.069 0.000 2.906 319 T HA 0.811 5.164 4.350 0.005 0.000 0.295 319 T C -0.204 174.557 174.700 0.101 0.000 1.061 319 T CA -0.601 61.550 62.100 0.084 0.000 1.000 319 T CB 2.375 71.306 68.868 0.106 0.000 1.103 319 T HN 0.668 nan 8.240 nan 0.000 0.486 320 T N -1.523 113.102 114.554 0.119 0.000 2.696 320 T HA 0.435 4.788 4.350 0.005 0.000 0.291 320 T C 0.711 175.504 174.700 0.154 0.000 1.095 320 T CA -0.980 61.209 62.100 0.149 0.000 1.026 320 T CB 0.781 69.761 68.868 0.186 0.000 1.390 320 T HN 0.559 nan 8.240 nan 0.000 0.513 321 N N 0.012 118.804 118.700 0.153 0.000 2.348 321 N HA -0.079 4.664 4.740 0.005 0.000 0.185 321 N C 1.968 177.561 175.510 0.140 0.000 1.019 321 N CA 0.839 53.973 53.050 0.140 0.000 0.880 321 N CB -0.197 38.362 38.487 0.121 0.000 0.965 321 N HN 0.707 nan 8.380 nan 0.000 0.437 322 A N 0.637 123.551 122.820 0.156 0.000 2.066 322 A HA -0.013 4.310 4.320 0.005 0.000 0.218 322 A C 1.036 178.705 177.584 0.142 0.000 1.157 322 A CA 0.636 52.760 52.037 0.146 0.000 0.670 322 A CB -0.248 18.863 19.000 0.184 0.000 0.804 322 A HN 0.096 nan 8.150 nan 0.000 0.453 323 T N 1.221 115.864 114.554 0.148 0.000 2.784 323 T HA 0.379 4.732 4.350 0.005 0.000 0.291 323 T C 0.038 174.824 174.700 0.143 0.000 0.942 323 T CA 0.248 62.435 62.100 0.144 0.000 1.161 323 T CB 0.038 68.990 68.868 0.139 0.000 0.885 323 T HN 0.520 nan 8.240 nan 0.000 0.534 324 R N 1.855 122.432 120.500 0.127 0.000 2.707 324 R HA 0.574 4.917 4.340 0.005 0.000 0.272 324 R C 0.816 177.148 176.300 0.054 0.000 1.011 324 R CA 0.215 56.378 56.100 0.105 0.000 0.893 324 R CB 1.241 31.600 30.300 0.099 0.000 1.233 324 R HN 0.747 nan 8.270 nan 0.000 0.464 325 G N 1.669 110.488 108.800 0.031 0.000 2.574 325 G HA2 -0.470 3.493 3.960 0.005 0.000 0.301 325 G HA3 -0.470 3.493 3.960 0.005 0.000 0.301 325 G C 0.920 175.752 174.900 -0.114 0.000 1.166 325 G CA 0.927 45.999 45.100 -0.047 0.000 0.971 325 G HN 1.006 nan 8.290 nan 0.000 0.542 326 A N 0.100 122.776 122.820 -0.241 0.000 1.948 326 A HA 0.198 4.520 4.320 0.005 0.000 0.220 326 A C 3.030 180.222 177.584 -0.653 0.000 1.177 326 A CA 3.778 55.503 52.037 -0.521 0.000 0.636 326 A CB -1.070 17.460 19.000 -0.783 0.000 0.815 326 A HN 2.255 nan 8.150 nan 0.000 0.449 327 A N -0.347 122.241 122.820 -0.387 0.000 1.933 327 A HA -0.056 4.267 4.320 0.005 0.000 0.218 327 A C 1.278 178.857 177.584 -0.008 0.000 1.175 327 A CA 1.182 53.204 52.037 -0.024 0.000 0.628 327 A CB -0.298 18.833 19.000 0.220 0.000 0.814 327 A HN 0.684 nan 8.150 nan 0.000 0.444 331 I N 1.473 121.957 120.570 -0.144 0.000 2.142 331 I HA -0.226 3.947 4.170 0.005 0.000 0.240 331 I C 2.300 178.225 176.117 -0.320 0.000 1.078 331 I CA 2.602 63.711 61.300 -0.318 0.000 1.343 331 I CB -0.350 37.270 38.000 -0.634 0.000 1.046 331 I HN 0.503 nan 8.210 nan 0.000 0.405 332 N N 0.597 119.168 118.700 -0.216 0.000 2.104 332 N HA -0.179 4.564 4.740 0.005 0.000 0.190 332 N C 1.812 177.358 175.510 0.060 0.000 1.024 332 N CA 1.845 54.903 53.050 0.014 0.000 0.853 332 N CB -0.223 38.368 38.487 0.173 0.000 1.008 332 N HN 0.331 nan 8.380 nan 0.000 0.424 333 C N -0.416 118.914 119.300 0.050 0.000 2.467 333 C HA 0.173 4.636 4.460 0.005 0.000 0.279 333 C C 2.538 177.635 174.990 0.178 0.000 1.347 333 C CA -0.038 59.033 59.018 0.089 0.000 1.748 333 C CB -1.168 26.576 27.740 0.005 0.000 1.977 333 C HN 0.478 nan 8.230 nan 0.000 0.501 334 L N 0.906 122.204 121.223 0.124 0.000 2.240 334 L HA -0.051 4.292 4.340 0.005 0.000 0.211 334 L C 2.310 179.271 176.870 0.151 0.000 1.106 334 L CA 0.749 55.711 54.840 0.203 0.000 0.793 334 L CB -0.762 41.355 42.059 0.097 0.000 0.927 334 L HN 0.364 nan 8.230 nan 0.000 0.446 335 N N 0.712 119.432 118.700 0.034 0.000 2.049 335 N HA -0.191 4.551 4.740 0.005 0.000 0.198 335 N C -0.589 174.913 175.510 -0.012 0.000 1.030 335 N CA 1.827 54.866 53.050 -0.018 0.000 0.870 335 N CB -1.395 37.065 38.487 -0.044 0.000 1.045 335 N HN 0.264 nan 8.380 nan 0.000 0.434 336 P HA -0.006 nan 4.420 nan 0.000 0.226 336 P C -0.155 176.957 177.300 -0.314 0.000 1.153 336 P CA 0.977 63.951 63.100 -0.210 0.000 0.777 336 P CB 0.070 31.552 31.700 -0.362 0.000 0.794 340 V N 4.297 124.129 119.914 -0.137 0.000 2.384 340 V HA 0.454 4.577 4.120 0.005 0.000 0.287 340 V C -0.420 175.569 176.094 -0.176 0.000 1.020 340 V CA -0.784 61.416 62.300 -0.168 0.000 0.850 340 V CB 1.602 33.333 31.823 -0.153 0.000 0.987 340 V HN 0.473 nan 8.190 nan 0.000 0.436 341 V N 6.693 126.469 119.914 -0.230 0.000 2.384 341 V HA 0.472 4.595 4.120 0.005 0.000 0.287 341 V C -0.185 175.921 176.094 0.020 0.000 1.020 341 V CA -0.500 61.740 62.300 -0.100 0.000 0.850 341 V CB 1.739 33.449 31.823 -0.187 0.000 0.987 341 V HN 0.636 nan 8.190 nan 0.000 0.436 342 L N 6.414 127.679 121.223 0.069 0.000 2.282 342 L HA 0.622 4.965 4.340 0.005 0.000 0.288 342 L C -0.614 176.376 176.870 0.201 0.000 1.033 342 L CA -0.257 54.636 54.840 0.090 0.000 0.807 342 L CB 1.377 43.452 42.059 0.027 0.000 1.209 342 L HN 0.478 nan 8.230 nan 0.000 0.423 343 I N 2.751 123.438 120.570 0.196 0.000 2.466 343 I HA 0.737 4.910 4.170 0.005 0.000 0.289 343 I C 0.511 176.736 176.117 0.180 0.000 1.026 343 I CA -0.174 61.265 61.300 0.230 0.000 1.078 343 I CB 1.847 39.932 38.000 0.142 0.000 1.249 343 I HN 0.843 nan 8.210 nan 0.000 0.429 344 G N 4.423 113.368 108.800 0.242 0.000 2.217 344 G HA2 0.037 4.000 3.960 0.005 0.000 0.126 344 G HA3 0.037 4.000 3.960 0.005 0.000 0.126 344 G C -0.545 174.476 174.900 0.201 0.000 1.293 344 G CA -0.037 45.184 45.100 0.203 0.000 1.219 344 G HN 0.667 nan 8.290 nan 0.000 0.477 345 T N -1.408 113.247 114.554 0.167 0.000 2.907 345 T HA 0.713 5.066 4.350 0.005 0.000 0.290 345 T C -0.066 174.723 174.700 0.148 0.000 1.066 345 T CA -0.015 62.177 62.100 0.154 0.000 1.012 345 T CB 2.350 71.309 68.868 0.152 0.000 1.184 345 T HN 0.743 nan 8.240 nan 0.000 0.522 346 K N 1.446 121.929 120.400 0.139 0.000 2.485 346 K HA 0.238 4.560 4.320 0.005 0.000 0.277 346 K C 0.818 177.515 176.600 0.161 0.000 0.990 346 K CA -0.119 56.257 56.287 0.149 0.000 0.994 346 K CB 0.144 32.721 32.500 0.128 0.000 0.906 346 K HN 0.875 nan 8.250 nan 0.000 0.488 347 T N 0.913 115.582 114.554 0.192 0.000 2.726 347 T HA 0.232 4.585 4.350 0.005 0.000 0.294 347 T C 1.284 176.094 174.700 0.184 0.000 1.013 347 T CA -0.125 62.094 62.100 0.199 0.000 0.996 347 T CB 1.180 70.201 68.868 0.255 0.000 1.016 347 T HN 0.587 nan 8.240 nan 0.000 0.529 348 A N -0.161 122.768 122.820 0.183 0.000 2.014 348 A HA 0.432 4.755 4.320 0.005 0.000 0.218 348 A C 2.054 179.762 177.584 0.207 0.000 1.163 348 A CA 1.059 53.203 52.037 0.178 0.000 0.652 348 A CB -1.400 17.700 19.000 0.167 0.000 0.808 348 A HN 2.271 nan 8.150 nan 0.000 0.449 349 G N -0.942 107.992 108.800 0.223 0.000 2.131 349 G HA2 -0.232 3.731 3.960 0.005 0.000 0.223 349 G HA3 -0.232 3.731 3.960 0.005 0.000 0.223 349 G C -0.017 174.975 174.900 0.153 0.000 0.990 349 G CA 0.356 45.599 45.100 0.239 0.000 0.671 349 G HN 0.681 nan 8.290 nan 0.000 0.521 350 E N 0.646 120.852 120.200 0.010 0.000 1.814 350 E HA 0.420 4.772 4.350 0.005 0.000 0.264 350 E C 1.146 177.472 176.600 -0.456 0.000 1.179 350 E CA -0.841 55.254 56.400 -0.509 0.000 0.972 350 E CB -0.249 29.279 29.700 -0.285 0.000 1.077 350 E HN 0.656 nan 8.360 nan 0.000 0.417 351 Y N 2.249 122.157 120.300 -0.653 0.000 2.461 351 Y HA 0.243 4.796 4.550 0.006 0.000 0.277 351 Y C -0.024 175.598 175.900 -0.464 0.000 1.182 351 Y CA -0.649 57.041 58.100 -0.684 0.000 1.276 351 Y CB -0.199 37.644 38.460 -1.029 0.000 1.087 351 Y HN 0.058 nan 8.280 nan 0.000 0.519 352 V N -1.768 117.700 119.914 -0.744 0.000 3.074 352 V HA 1.004 5.127 4.120 0.005 0.000 0.314 352 V C -0.213 175.613 176.094 -0.448 0.000 1.117 352 V CA -1.443 60.505 62.300 -0.587 0.000 1.014 352 V CB 1.214 32.610 31.823 -0.713 0.000 1.057 352 V HN 0.256 nan 8.190 nan 0.000 0.438 353 A N 1.529 124.126 122.820 -0.372 0.000 2.325 353 A HA 0.900 5.223 4.320 0.005 0.000 0.333 353 A C 0.265 177.732 177.584 -0.195 0.000 1.155 353 A CA -0.005 51.878 52.037 -0.256 0.000 0.814 353 A CB 1.169 20.028 19.000 -0.234 0.000 1.206 353 A HN 1.564 nan 8.150 nan 0.000 0.482 354 T N -0.602 113.894 114.554 -0.097 0.000 2.943 354 T HA 0.686 5.039 4.350 0.005 0.000 0.284 354 T C -0.419 174.287 174.700 0.010 0.000 1.015 354 T CA -0.760 61.337 62.100 -0.005 0.000 1.042 354 T CB 1.349 70.246 68.868 0.048 0.000 1.055 354 T HN 0.778 nan 8.240 nan 0.000 0.500 355 K N 1.638 122.078 120.400 0.067 0.000 2.427 355 K HA 0.534 4.857 4.320 0.005 0.000 0.252 355 K C -2.988 173.547 176.600 -0.109 0.000 0.931 355 K CA -2.337 53.923 56.287 -0.045 0.000 0.793 355 K CB 2.127 34.576 32.500 -0.085 0.000 1.211 355 K HN 0.375 nan 8.250 nan 0.000 0.426 356 P HA 0.195 nan 4.420 nan 0.000 0.280 356 P C -1.224 175.845 177.300 -0.386 0.000 1.244 356 P CA -0.089 62.938 63.100 -0.121 0.000 0.784 356 P CB 0.279 31.941 31.700 -0.064 0.000 0.913 357 F N 1.259 121.302 119.950 0.155 0.000 2.507 357 F HA 0.267 4.797 4.527 0.004 0.000 0.328 357 F C 0.100 176.065 175.800 0.274 0.000 1.136 357 F CA -0.998 57.139 58.000 0.229 0.000 0.930 357 F CB 1.849 40.987 39.000 0.231 0.000 1.166 357 F HN -0.023 nan 8.300 nan 0.000 0.436 358 V N 3.167 123.223 119.914 0.237 0.000 2.465 358 V HA 0.163 4.285 4.120 0.005 0.000 0.279 358 V C 0.401 176.231 176.094 -0.440 0.000 1.045 358 V CA -0.764 61.500 62.300 -0.059 0.000 0.938 358 V CB 0.828 32.603 31.823 -0.080 0.000 0.986 358 V HN 0.674 nan 8.190 nan 0.000 0.467 359 H N 7.160 125.566 119.070 -1.107 0.000 2.897 359 H HA 0.082 4.641 4.556 0.005 0.000 0.347 359 H C -1.693 173.049 175.328 -0.977 0.000 1.068 359 H CA -1.095 53.870 56.048 -1.805 0.000 1.426 359 H CB 1.863 30.558 29.762 -1.779 0.000 1.410 359 H HN 0.403 nan 8.280 nan 0.000 0.597 360 P HA -0.119 nan 4.420 nan 0.000 0.216 360 P C 1.073 178.251 177.300 -0.202 0.000 1.150 360 P CA 2.327 65.135 63.100 -0.488 0.000 0.837 360 P CB 0.335 31.750 31.700 -0.475 0.000 0.786 361 T N -7.330 107.233 114.554 0.016 0.000 2.980 361 T HA 0.125 4.478 4.350 0.005 0.000 0.252 361 T C 0.977 175.670 174.700 -0.012 0.000 0.962 361 T CA -0.123 61.995 62.100 0.029 0.000 0.932 361 T CB -0.530 68.364 68.868 0.043 0.000 1.188 361 T HN -0.177 nan 8.240 nan 0.000 0.500 362 D N 2.011 122.340 120.400 -0.119 0.000 2.319 362 D HA 0.211 4.854 4.640 0.005 0.000 0.230 362 D C 0.304 176.550 176.300 -0.091 0.000 1.094 362 D CA -0.091 53.768 54.000 -0.235 0.000 0.856 362 D CB -0.207 40.295 40.800 -0.497 0.000 0.915 362 D HN 0.421 nan 8.370 nan 0.000 0.517 363 R N -0.030 120.403 120.500 -0.111 0.000 3.333 363 R HA -0.215 4.128 4.340 0.005 0.000 0.256 363 R C -0.499 175.844 176.300 0.073 0.000 1.010 363 R CA 0.425 56.500 56.100 -0.042 0.000 0.680 363 R CB -2.471 27.826 30.300 -0.004 0.000 1.102 363 R HN 0.303 nan 8.270 nan 0.000 0.440 364 F N -1.897 118.020 119.950 -0.056 0.000 2.629 364 F HA 0.815 5.344 4.527 0.004 0.000 0.316 364 F C -0.336 175.493 175.800 0.048 0.000 1.081 364 F CA -1.772 56.227 58.000 -0.002 0.000 0.954 364 F CB 1.318 40.319 39.000 0.002 0.000 1.337 364 F HN -0.157 nan 8.300 nan 0.000 0.474 365 I N 2.777 123.538 120.570 0.319 0.000 2.406 365 I HA 0.345 4.518 4.170 0.005 0.000 0.290 365 I C -1.331 175.052 176.117 0.443 0.000 0.999 365 I CA -1.007 60.444 61.300 0.251 0.000 1.124 365 I CB 1.934 40.035 38.000 0.167 0.000 1.289 365 I HN 0.570 nan 8.210 nan 0.000 0.441 366 L N 6.881 128.400 121.223 0.494 0.000 2.259 366 L HA 0.386 4.728 4.340 0.005 0.000 0.288 366 L C -0.591 176.508 176.870 0.380 0.000 1.051 366 L CA 0.013 55.143 54.840 0.483 0.000 0.824 366 L CB 0.111 42.489 42.059 0.533 0.000 1.206 366 L HN 0.447 nan 8.230 nan 0.000 0.429 367 N N 4.963 123.826 118.700 0.271 0.000 2.482 367 N HA 0.370 5.112 4.740 0.005 0.000 0.242 367 N C -1.031 174.610 175.510 0.218 0.000 1.100 367 N CA -0.305 52.873 53.050 0.214 0.000 0.946 367 N CB 0.666 39.243 38.487 0.150 0.000 1.227 367 N HN 0.485 nan 8.380 nan 0.000 0.508 368 L N 3.172 124.565 121.223 0.283 0.000 2.317 368 L HA 0.447 4.790 4.340 0.005 0.000 0.281 368 L C -0.517 176.488 176.870 0.225 0.000 1.024 368 L CA -0.800 54.183 54.840 0.239 0.000 0.810 368 L CB 1.421 43.607 42.059 0.213 0.000 1.240 368 L HN 0.156 nan 8.230 nan 0.000 0.427 369 V N 6.191 126.238 119.914 0.221 0.000 2.493 369 V HA 0.017 4.140 4.120 0.005 0.000 0.292 369 V C 1.042 177.137 176.094 0.003 0.000 1.016 369 V CA 0.818 63.140 62.300 0.037 0.000 1.097 369 V CB 0.748 32.511 31.823 -0.099 0.000 0.947 369 V HN 0.783 nan 8.190 nan 0.000 0.479 370 V N 2.212 122.061 119.914 -0.109 0.000 3.359 370 V HA 0.313 4.436 4.120 0.005 0.000 0.245 370 V C 0.618 176.434 176.094 -0.463 0.000 1.247 370 V CA 0.519 62.767 62.300 -0.086 0.000 1.145 370 V CB 0.318 32.255 31.823 0.189 0.000 0.906 370 V HN 0.871 nan 8.190 nan 0.000 0.464 371 C N -0.292 118.613 119.300 -0.658 0.000 3.086 371 C HA 0.614 5.077 4.460 0.005 0.000 0.311 371 C C -0.547 174.061 174.990 -0.636 0.000 1.260 371 C CA -0.910 57.612 59.018 -0.828 0.000 1.426 371 C CB 0.850 27.770 27.740 -1.366 0.000 1.826 371 C HN 0.377 nan 8.230 nan 0.000 0.474 372 N N 0.381 118.727 118.700 -0.590 0.000 2.508 372 N HA 0.440 5.182 4.740 0.005 0.000 0.264 372 N C -0.785 174.335 175.510 -0.650 0.000 1.216 372 N CA 0.086 52.754 53.050 -0.637 0.000 0.943 372 N CB 1.475 39.472 38.487 -0.817 0.000 1.113 372 N HN 0.695 nan 8.380 nan 0.000 0.447 373 V N 3.561 123.131 119.914 -0.572 0.000 2.320 373 V HA 0.214 4.337 4.120 0.005 0.000 0.268 373 V C -0.938 175.028 176.094 -0.213 0.000 1.021 373 V CA -0.691 61.405 62.300 -0.341 0.000 0.813 373 V CB -0.574 31.135 31.823 -0.191 0.000 1.054 373 V HN 0.439 nan 8.190 nan 0.000 0.444 374 Y N 2.696 123.004 120.300 0.013 0.000 2.301 374 Y HA 0.426 4.978 4.550 0.004 0.000 0.328 374 Y C 1.077 177.007 175.900 0.050 0.000 1.242 374 Y CA -1.053 57.072 58.100 0.043 0.000 1.323 374 Y CB 0.689 39.164 38.460 0.027 0.000 1.266 374 Y HN 0.721 nan 8.280 nan 0.000 0.527 375 N N 0.440 119.288 118.700 0.247 0.000 2.374 375 N HA 0.262 5.005 4.740 0.005 0.000 0.284 375 N C 0.776 176.372 175.510 0.144 0.000 1.280 375 N CA 0.012 53.161 53.050 0.166 0.000 0.963 375 N CB 0.010 38.589 38.487 0.154 0.000 1.141 375 N HN 0.629 nan 8.380 nan 0.000 0.565 376 A N -1.071 121.830 122.820 0.134 0.000 2.067 376 A HA -0.104 4.219 4.320 0.005 0.000 0.219 376 A C 1.295 178.905 177.584 0.043 0.000 1.158 376 A CA 1.020 53.127 52.037 0.116 0.000 0.661 376 A CB -0.743 18.375 19.000 0.197 0.000 0.801 376 A HN 0.783 nan 8.150 nan 0.000 0.452 377 E N -0.223 119.987 120.200 0.018 0.000 2.403 377 E HA 0.116 4.469 4.350 0.005 0.000 0.188 377 E C -0.636 175.950 176.600 -0.022 0.000 1.056 377 E CA 0.015 56.408 56.400 -0.013 0.000 0.892 377 E CB -0.118 29.567 29.700 -0.025 0.000 1.049 377 E HN 0.656 nan 8.360 nan 0.000 0.465 378 E N 0.306 120.498 120.200 -0.012 0.000 2.637 378 E HA -0.232 4.121 4.350 0.005 0.000 0.265 378 E C -0.608 175.885 176.600 -0.178 0.000 1.073 378 E CA 0.647 56.969 56.400 -0.130 0.000 0.778 378 E CB -1.196 28.381 29.700 -0.206 0.000 1.362 378 E HN 0.178 nan 8.360 nan 0.000 0.413 379 K N -0.086 120.345 120.400 0.051 0.000 2.435 379 K HA 0.559 4.882 4.320 0.005 0.000 0.251 379 K C -0.153 176.628 176.600 0.302 0.000 0.954 379 K CA -0.345 56.016 56.287 0.123 0.000 0.820 379 K CB 1.865 34.409 32.500 0.073 0.000 1.292 379 K HN 0.080 nan 8.250 nan 0.000 0.436 380 S N -0.016 115.847 115.700 0.272 0.000 2.686 380 S HA 0.138 4.611 4.470 0.005 0.000 0.223 380 S C -1.007 173.521 174.600 -0.121 0.000 0.885 380 S CA -0.765 57.568 58.200 0.221 0.000 1.115 380 S CB -0.066 63.221 63.200 0.145 0.000 1.459 380 S HN 0.488 nan 8.310 nan 0.000 0.444 381 D N 2.867 123.276 120.400 0.016 0.000 2.741 381 D HA 0.196 4.839 4.640 0.005 0.000 0.233 381 D C -0.253 175.980 176.300 -0.111 0.000 1.160 381 D CA -0.089 53.836 54.000 -0.125 0.000 1.003 381 D CB -0.145 40.630 40.800 -0.043 0.000 1.064 381 D HN 0.805 nan 8.370 nan 0.000 0.503 382 Y N -1.721 118.356 120.300 -0.373 0.000 2.685 382 Y HA 0.532 5.085 4.550 0.005 0.000 0.257 382 Y C 0.290 175.995 175.900 -0.325 0.000 1.053 382 Y CA -1.532 56.252 58.100 -0.526 0.000 1.106 382 Y CB -0.500 37.226 38.460 -1.224 0.000 1.193 382 Y HN 0.021 nan 8.280 nan 0.000 0.602 383 A N 1.355 123.943 122.820 -0.386 0.000 2.561 383 A HA 0.346 4.668 4.320 0.005 0.000 0.234 383 A C 1.564 179.133 177.584 -0.025 0.000 1.055 383 A CA 1.471 53.391 52.037 -0.195 0.000 0.756 383 A CB -0.499 18.331 19.000 -0.283 0.000 0.986 383 A HN 1.524 nan 8.150 nan 0.000 0.505 384 T N -1.094 113.515 114.554 0.093 0.000 7.013 384 T HA 0.125 4.478 4.350 0.005 0.000 0.288 384 T C 1.700 176.458 174.700 0.096 0.000 2.146 384 T CA 1.697 63.852 62.100 0.092 0.000 3.498 384 T CB -2.225 66.673 68.868 0.050 0.000 1.517 384 T HN 3.351 nan 8.240 nan 0.000 1.113 385 G N 0.395 109.247 108.800 0.087 0.000 2.570 385 G HA2 0.288 4.251 3.960 0.005 0.000 0.686 385 G HA3 0.288 4.251 3.960 0.005 0.000 0.686 385 G C -0.869 174.055 174.900 0.040 0.000 1.257 385 G CA -0.500 44.664 45.100 0.107 0.000 0.846 385 G HN 0.831 nan 8.290 nan 0.000 0.627 386 F N 1.374 121.398 119.950 0.123 0.000 2.424 386 F HA 0.495 5.024 4.527 0.004 0.000 0.356 386 F C 1.147 176.983 175.800 0.060 0.000 1.110 386 F CA -0.099 57.937 58.000 0.061 0.000 1.161 386 F CB 1.649 40.639 39.000 -0.017 0.000 1.115 386 F HN 0.531 nan 8.300 nan 0.000 0.507 387 K N 6.043 126.588 120.400 0.241 0.000 2.350 387 K HA 0.221 4.543 4.320 0.005 0.000 0.279 387 K C -2.334 174.349 176.600 0.138 0.000 1.027 387 K CA -1.548 54.831 56.287 0.155 0.000 0.969 387 K CB 0.513 33.076 32.500 0.105 0.000 0.954 387 K HN 0.254 nan 8.250 nan 0.000 0.474 388 P HA 0.035 nan 4.420 nan 0.000 0.274 388 P C -0.004 177.324 177.300 0.046 0.000 1.231 388 P CA -0.273 62.892 63.100 0.109 0.000 0.790 388 P CB 0.954 32.744 31.700 0.150 0.000 0.951 389 T N -0.042 114.524 114.554 0.020 0.000 2.777 389 T HA -0.076 4.277 4.350 0.005 0.000 0.266 389 T C 0.134 174.599 174.700 -0.391 0.000 1.040 389 T CA 1.745 63.738 62.100 -0.179 0.000 1.141 389 T CB -0.522 68.271 68.868 -0.124 0.000 0.868 389 T HN 0.432 nan 8.240 nan 0.000 0.444 390 Y N 0.798 121.184 120.300 0.143 0.000 2.329 390 Y HA 0.466 5.017 4.550 0.002 0.000 0.328 390 Y C -0.118 175.905 175.900 0.205 0.000 0.992 390 Y CA -1.422 56.786 58.100 0.180 0.000 1.151 390 Y CB 1.221 39.855 38.460 0.289 0.000 1.150 390 Y HN 0.001 nan 8.280 nan 0.000 0.450 391 E N 3.360 123.665 120.200 0.175 0.000 2.152 391 E HA 0.284 4.637 4.350 0.005 0.000 0.285 391 E C -1.783 174.804 176.600 -0.021 0.000 1.043 391 E CA -0.334 56.137 56.400 0.119 0.000 0.839 391 E CB 0.524 30.261 29.700 0.062 0.000 1.069 391 E HN 0.607 nan 8.360 nan 0.000 0.399 392 Y N 3.559 123.947 120.300 0.146 0.000 2.322 392 Y HA 0.197 4.748 4.550 0.002 0.000 0.324 392 Y C -0.132 175.868 175.900 0.168 0.000 1.027 392 Y CA -1.119 57.068 58.100 0.144 0.000 1.179 392 Y CB 1.396 39.858 38.460 0.004 0.000 1.136 392 Y HN 0.469 nan 8.280 nan 0.000 0.449 393 N N 3.226 122.140 118.700 0.356 0.000 2.420 393 N HA 0.038 4.781 4.740 0.005 0.000 0.249 393 N C 0.958 176.706 175.510 0.396 0.000 1.033 393 N CA -0.164 53.071 53.050 0.308 0.000 0.944 393 N CB 0.851 39.481 38.487 0.239 0.000 1.113 393 N HN 0.868 nan 8.380 nan 0.000 0.502 394 E N 2.071 122.463 120.200 0.320 0.000 2.160 394 E HA -0.211 4.142 4.350 0.005 0.000 0.195 394 E C -0.062 176.809 176.600 0.452 0.000 0.991 394 E CA 1.140 57.736 56.400 0.326 0.000 0.810 394 E CB -0.023 29.793 29.700 0.194 0.000 0.742 394 E HN 0.485 nan 8.360 nan 0.000 0.466 395 D N 0.799 121.437 120.400 0.397 0.000 2.350 395 D HA -0.079 4.563 4.640 0.005 0.000 0.216 395 D C 1.627 178.082 176.300 0.258 0.000 0.968 395 D CA 0.831 55.038 54.000 0.345 0.000 0.894 395 D CB 0.034 41.012 40.800 0.297 0.000 0.909 395 D HN 0.166 nan 8.370 nan 0.000 0.520 396 S N -0.949 114.898 115.700 0.245 0.000 2.558 396 S HA -0.031 4.442 4.470 0.005 0.000 0.217 396 S C -0.011 174.513 174.600 -0.127 0.000 0.975 396 S CA -0.206 58.014 58.200 0.033 0.000 0.912 396 S CB -0.035 63.122 63.200 -0.072 0.000 0.776 396 S HN 0.123 nan 8.310 nan 0.000 0.526 397 Y N 1.385 121.754 120.300 0.116 0.000 2.747 397 Y HA 0.436 4.989 4.550 0.005 0.000 0.362 397 Y C 0.761 176.697 175.900 0.060 0.000 1.026 397 Y CA -0.545 57.611 58.100 0.094 0.000 1.135 397 Y CB 0.239 38.779 38.460 0.133 0.000 1.175 397 Y HN 0.068 nan 8.280 nan 0.000 0.643 398 L N -0.077 121.134 121.223 -0.020 0.000 2.131 398 L HA -0.200 4.143 4.340 0.005 0.000 0.210 398 L C 2.384 179.200 176.870 -0.089 0.000 1.092 398 L CA 1.742 56.437 54.840 -0.242 0.000 0.759 398 L CB -0.294 41.218 42.059 -0.912 0.000 0.903 398 L HN 0.572 nan 8.230 nan 0.000 0.435 399 S N -1.176 114.560 115.700 0.060 0.000 2.447 399 S HA -0.127 4.346 4.470 0.005 0.000 0.233 399 S C 1.596 176.324 174.600 0.214 0.000 1.006 399 S CA 1.256 59.632 58.200 0.293 0.000 0.957 399 S CB -0.613 62.782 63.200 0.325 0.000 0.773 399 S HN 0.547 nan 8.310 nan 0.000 0.507 400 T N -2.621 112.047 114.554 0.191 0.000 3.215 400 T HA 0.285 4.638 4.350 0.005 0.000 0.271 400 T C -0.175 174.581 174.700 0.092 0.000 1.012 400 T CA -0.657 61.514 62.100 0.119 0.000 0.899 400 T CB -0.717 68.195 68.868 0.072 0.000 1.089 400 T HN 0.327 nan 8.240 nan 0.000 0.552 401 Y N 2.283 122.594 120.300 0.018 0.000 2.640 401 Y HA 0.580 5.133 4.550 0.005 0.000 0.355 401 Y C -0.429 175.426 175.900 -0.075 0.000 1.088 401 Y CA -1.095 56.986 58.100 -0.031 0.000 1.443 401 Y CB -0.336 38.103 38.460 -0.035 0.000 1.224 401 Y HN 0.285 nan 8.280 nan 0.000 0.516 402 L N 6.812 127.941 121.223 -0.157 0.000 2.303 402 L HA 0.563 4.905 4.340 0.005 0.000 0.256 402 L C -2.341 174.352 176.870 -0.295 0.000 1.034 402 L CA -2.715 52.035 54.840 -0.150 0.000 0.832 402 L CB 2.309 44.302 42.059 -0.111 0.000 1.403 402 L HN 0.343 nan 8.230 nan 0.000 0.419 403 P HA -0.036 nan 4.420 nan 0.000 0.266 403 P C -0.837 176.318 177.300 -0.241 0.000 1.193 403 P CA 0.103 63.041 63.100 -0.269 0.000 0.770 403 P CB 0.163 31.776 31.700 -0.145 0.000 0.836 404 F N 1.352 121.278 119.950 -0.040 0.000 2.572 404 F HA 0.267 4.797 4.527 0.004 0.000 0.370 404 F C 2.012 177.733 175.800 -0.131 0.000 1.103 404 F CA 1.703 59.690 58.000 -0.023 0.000 1.286 404 F CB -0.794 38.316 39.000 0.183 0.000 1.105 404 F HN 0.658 nan 8.300 nan 0.000 0.583 405 G N 1.672 110.305 108.800 -0.278 0.000 2.225 405 G HA2 -0.321 3.642 3.960 0.005 0.000 0.254 405 G HA3 -0.321 3.642 3.960 0.005 0.000 0.254 405 G C 0.340 175.040 174.900 -0.334 0.000 0.988 405 G CA -0.019 44.763 45.100 -0.530 0.000 0.625 405 G HN 0.764 nan 8.290 nan 0.000 0.527 406 N N 1.525 120.085 118.700 -0.234 0.000 2.475 406 N HA 0.236 4.979 4.740 0.005 0.000 0.267 406 N C 1.843 177.217 175.510 -0.227 0.000 1.169 406 N CA 1.026 53.968 53.050 -0.179 0.000 0.947 406 N CB 0.989 39.393 38.487 -0.137 0.000 1.061 406 N HN 0.463 nan 8.380 nan 0.000 0.466 407 T N 0.741 115.182 114.554 -0.188 0.000 3.051 407 T HA -0.054 4.299 4.350 0.005 0.000 0.269 407 T C 0.931 175.509 174.700 -0.203 0.000 1.127 407 T CA 1.036 62.993 62.100 -0.238 0.000 1.107 407 T CB -0.308 68.482 68.868 -0.131 0.000 0.898 407 T HN 0.589 nan 8.240 nan 0.000 0.517 408 N N 0.914 119.538 118.700 -0.126 0.000 2.336 408 N HA 0.063 4.806 4.740 0.005 0.000 0.189 408 N C 0.405 175.836 175.510 -0.132 0.000 1.113 408 N CA -0.154 52.839 53.050 -0.094 0.000 0.858 408 N CB 0.170 38.638 38.487 -0.032 0.000 0.970 408 N HN 0.406 nan 8.380 nan 0.000 0.471 409 E N 1.372 121.462 120.200 -0.185 0.000 2.415 409 E HA -0.033 4.320 4.350 0.005 0.000 0.263 409 E C 0.489 176.948 176.600 -0.236 0.000 0.995 409 E CA 0.319 56.597 56.400 -0.203 0.000 0.915 409 E CB 0.796 30.355 29.700 -0.237 0.000 0.951 409 E HN 0.161 nan 8.360 nan 0.000 0.449 410 T N 5.660 120.081 114.554 -0.222 0.000 2.565 410 T HA -0.240 4.113 4.350 0.005 0.000 0.265 410 T C 1.852 176.307 174.700 -0.408 0.000 1.082 410 T CA 2.067 63.980 62.100 -0.311 0.000 1.173 410 T CB -0.203 68.495 68.868 -0.283 0.000 0.864 410 T HN 0.538 nan 8.240 nan 0.000 0.425 411 L N 0.112 121.148 121.223 -0.313 0.000 2.109 411 L HA 0.042 4.385 4.340 0.005 0.000 0.207 411 L C 2.541 179.221 176.870 -0.317 0.000 1.086 411 L CA 0.601 55.253 54.840 -0.314 0.000 0.760 411 L CB -0.628 41.346 42.059 -0.142 0.000 0.910 411 L HN 0.192 nan 8.230 nan 0.000 0.437 412 L N 0.258 121.309 121.223 -0.286 0.000 2.056 412 L HA -0.170 4.173 4.340 0.005 0.000 0.207 412 L C 2.256 178.850 176.870 -0.461 0.000 1.078 412 L CA 1.690 56.323 54.840 -0.344 0.000 0.749 412 L CB -0.988 40.814 42.059 -0.428 0.000 0.901 412 L HN 0.258 nan 8.230 nan 0.000 0.433 413 N N -0.058 118.379 118.700 -0.439 0.000 2.104 413 N HA -0.238 4.505 4.740 0.005 0.000 0.190 413 N C 1.763 176.993 175.510 -0.467 0.000 1.024 413 N CA 1.569 54.351 53.050 -0.446 0.000 0.853 413 N CB 0.034 38.337 38.487 -0.308 0.000 1.008 413 N HN 0.543 nan 8.380 nan 0.000 0.424 414 A N 0.997 123.496 122.820 -0.535 0.000 1.883 414 A HA -0.032 4.291 4.320 0.005 0.000 0.217 414 A C 2.458 179.741 177.584 -0.501 0.000 1.186 414 A CA 2.030 53.703 52.037 -0.606 0.000 0.624 414 A CB -1.050 17.303 19.000 -1.078 0.000 0.822 414 A HN 0.473 nan 8.150 nan 0.000 0.444 415 A N -0.239 122.284 122.820 -0.495 0.000 1.883 415 A HA -0.089 4.234 4.320 0.005 0.000 0.217 415 A C 2.186 179.347 177.584 -0.706 0.000 1.186 415 A CA 1.615 53.308 52.037 -0.573 0.000 0.624 415 A CB -0.707 18.002 19.000 -0.485 0.000 0.822 415 A HN 0.487 nan 8.150 nan 0.000 0.444 416 L N -0.851 119.945 121.223 -0.713 0.000 2.083 416 L HA -0.217 4.126 4.340 0.005 0.000 0.209 416 L C 2.611 179.205 176.870 -0.459 0.000 1.083 416 L CA 1.754 56.048 54.840 -0.909 0.000 0.752 416 L CB -0.432 40.639 42.059 -1.647 0.000 0.899 416 L HN 0.371 nan 8.230 nan 0.000 0.433 417 K N 0.037 120.258 120.400 -0.298 0.000 2.062 417 K HA -0.011 4.311 4.320 0.005 0.000 0.205 417 K C 1.103 177.640 176.600 -0.104 0.000 1.051 417 K CA 0.673 56.925 56.287 -0.060 0.000 0.941 417 K CB -0.082 32.382 32.500 -0.059 0.000 0.719 417 K HN 0.124 nan 8.250 nan 0.000 0.440 421 G N 1.879 110.709 108.800 0.050 0.000 2.148 421 G HA2 -0.299 3.663 3.960 0.005 0.000 0.254 421 G HA3 -0.299 3.663 3.960 0.005 0.000 0.254 421 G C 0.644 175.569 174.900 0.042 0.000 0.981 421 G CA 0.610 45.738 45.100 0.046 0.000 0.670 421 G HN 0.544 nan 8.290 nan 0.000 0.528 422 I N 0.377 120.974 120.570 0.044 0.000 2.286 422 I HA 0.022 4.195 4.170 0.005 0.000 0.245 422 I C 1.499 177.641 176.117 0.041 0.000 1.104 422 I CA 1.467 62.795 61.300 0.047 0.000 1.397 422 I CB -0.099 37.945 38.000 0.074 0.000 1.072 422 I HN 0.186 nan 8.210 nan 0.000 0.417 423 T N 1.285 115.851 114.554 0.020 0.000 2.799 423 T HA 0.318 4.671 4.350 0.005 0.000 0.286 423 T C 0.082 174.804 174.700 0.036 0.000 0.973 423 T CA -0.125 61.990 62.100 0.026 0.000 1.035 423 T CB 0.923 69.787 68.868 -0.007 0.000 0.932 423 T HN 0.367 nan 8.240 nan 0.000 0.469 424 D N 0.000 120.449 120.400 0.081 0.000 6.856 424 D HA 0.000 4.643 4.640 0.005 0.000 0.175 424 D CA 0.000 54.066 54.000 0.110 0.000 0.868 424 D CB 0.000 40.868 40.800 0.113 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683