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 2jf7_1_A DATA FIRST_RESID 37 DATA SEQUENCE VVHRRDFPQD FIFGAGGSAY QCEGAYNEGN RGPSIWDTFT QRSPAKISDG DATA SEQUENCE SNGNQAINCY HMYKEDIKIM KQTGLESYRF SISWSRVLPG GRLAAGVNKD DATA SEQUENCE GVKFYHDFID ELLANGIKPS VTLFHWDLPQ ALEDEYGGFL SHRIVDDFCE DATA SEQUENCE YAEFCFWEFG DKIKYWTTFN EPHTFAVNGY ALGEFAPGRG GKGDEGDPAI DATA SEQUENCE EPYVVTHNIL LAHKAAVEEY RNKFQKCQEG EIGIVLNSMW MEPLSDVQAD DATA SEQUENCE IDAQKRALDF MLGWFLEPLT TGDYPKSMRE LVKGRLPKFS ADDSEKLKGC DATA SEQUENCE YDFIGMNYYT ATYVTNAVXX XXXKLSYETD DQVTKTFERN QKPIGHALYG DATA SEQUENCE GWQHVVPWGL YKLLVYTKET YHVPVLYVTE SGMVEENKTK ILLSEARRDA DATA SEQUENCE ERTDYHQKHL ASVRDAIDDG VNVKGYFVWS FFDNFEWNLG YICRYGIIHV DATA SEQUENCE DYKSFERYPK ESAIWYKNFI AGK 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 176.051 176.094 -0.072 0.000 1.182 37 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 37 V CB 0.000 31.825 31.823 0.003 0.000 1.184 38 V N 1.182 121.000 119.914 -0.159 0.000 2.891 38 V HA 0.833 4.953 4.120 0.000 0.000 0.304 38 V C -1.015 175.068 176.094 -0.017 0.000 1.171 38 V CA 0.038 62.338 62.300 -0.000 0.000 0.943 38 V CB 2.691 34.599 31.823 0.142 0.000 1.037 38 V HN 0.882 nan 8.190 nan 0.000 0.427 39 H N 3.477 122.754 119.070 0.344 0.000 2.908 39 H HA 0.572 5.128 4.556 0.000 0.000 0.350 39 H C 0.697 176.064 175.328 0.064 0.000 1.217 39 H CA -0.782 55.389 56.048 0.204 0.000 1.168 39 H CB 1.462 31.257 29.762 0.055 0.000 1.891 39 H HN 0.446 nan 8.280 nan 0.000 0.566 40 R N 1.144 121.470 120.500 -0.290 0.000 2.092 40 R HA -0.088 4.253 4.340 0.000 0.000 0.231 40 R C 1.742 178.079 176.300 0.061 0.000 1.119 40 R CA 1.394 57.256 56.100 -0.398 0.000 0.970 40 R CB -0.023 29.913 30.300 -0.606 0.000 0.864 40 R HN 0.708 nan 8.270 nan 0.000 0.440 41 R N -0.080 120.439 120.500 0.032 0.000 2.293 41 R HA -0.064 4.276 4.340 0.000 0.000 0.219 41 R C 0.440 176.769 176.300 0.048 0.000 1.091 41 R CA 1.413 57.537 56.100 0.040 0.000 1.004 41 R CB -0.206 30.090 30.300 -0.006 0.000 0.865 41 R HN 0.026 nan 8.270 nan 0.000 0.469 42 D N 0.178 120.614 120.400 0.060 0.000 2.363 42 D HA 0.030 4.670 4.640 0.000 0.000 0.220 42 D C -0.284 175.808 176.300 -0.347 0.000 0.994 42 D CA 0.741 54.660 54.000 -0.135 0.000 0.890 42 D CB 0.012 40.693 40.800 -0.198 0.000 0.906 42 D HN 0.144 nan 8.370 nan 0.000 0.530 43 F N 0.101 120.042 119.950 -0.016 0.000 2.507 43 F HA 0.377 4.904 4.527 0.000 0.000 0.327 43 F C -1.808 173.976 175.800 -0.026 0.000 1.068 43 F CA -2.669 55.267 58.000 -0.107 0.000 0.965 43 F CB 1.099 39.956 39.000 -0.238 0.000 1.192 43 F HN -0.349 nan 8.300 nan 0.000 0.476 44 P HA -0.001 nan 4.420 nan 0.000 0.269 44 P C 0.258 177.669 177.300 0.186 0.000 1.217 44 P CA -0.014 63.184 63.100 0.163 0.000 0.783 44 P CB 0.666 32.477 31.700 0.185 0.000 0.898 45 Q N 1.712 121.589 119.800 0.129 0.000 2.077 45 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 45 Q C 1.296 177.371 176.000 0.124 0.000 0.989 45 Q CA 2.433 58.303 55.803 0.112 0.000 0.853 45 Q CB -0.499 28.283 28.738 0.074 0.000 0.907 45 Q HN 0.575 nan 8.270 nan 0.000 0.418 46 D N -1.531 118.944 120.400 0.125 0.000 2.354 46 D HA -0.097 4.543 4.640 0.000 0.000 0.209 46 D C -0.060 176.288 176.300 0.080 0.000 1.015 46 D CA -0.346 53.712 54.000 0.096 0.000 0.867 46 D CB -0.658 40.190 40.800 0.080 0.000 0.933 46 D HN 0.193 nan 8.370 nan 0.000 0.520 47 F N 1.385 121.300 119.950 -0.059 0.000 2.517 47 F HA -0.066 4.461 4.527 0.000 0.000 0.398 47 F C 0.554 176.129 175.800 -0.375 0.000 1.005 47 F CA 0.417 58.288 58.000 -0.214 0.000 1.221 47 F CB 0.251 39.099 39.000 -0.254 0.000 0.936 47 F HN -0.137 nan 8.300 nan 0.000 0.557 48 I N 6.718 126.849 120.570 -0.732 0.000 2.353 48 I HA 0.176 4.346 4.170 0.000 0.000 0.293 48 I C -0.812 174.813 176.117 -0.821 0.000 0.992 48 I CA -0.491 60.460 61.300 -0.582 0.000 1.268 48 I CB 0.759 38.494 38.000 -0.442 0.000 1.387 48 I HN 0.288 nan 8.210 nan 0.000 0.478 49 F N 4.317 124.131 119.950 -0.227 0.000 2.402 49 F HA 0.694 5.221 4.527 0.000 0.000 0.355 49 F C 0.705 176.341 175.800 -0.272 0.000 1.123 49 F CA -0.448 57.446 58.000 -0.176 0.000 1.021 49 F CB 1.636 40.601 39.000 -0.058 0.000 1.160 49 F HN 0.450 nan 8.300 nan 0.000 0.451 50 G N 0.700 109.397 108.800 -0.172 0.000 2.975 50 G HA2 0.873 4.833 3.960 0.000 0.000 0.291 50 G HA3 0.873 4.833 3.960 0.000 0.000 0.291 50 G C -1.835 173.249 174.900 0.308 0.000 1.334 50 G CA -0.484 44.595 45.100 -0.034 0.000 0.843 50 G HN 0.853 nan 8.290 nan 0.000 0.548 51 A N -2.356 120.685 122.820 0.369 0.000 2.567 51 A HA 1.020 5.340 4.320 0.000 0.000 0.289 51 A C -0.174 177.452 177.584 0.070 0.000 1.177 51 A CA 0.085 52.311 52.037 0.314 0.000 0.694 51 A CB 1.444 20.635 19.000 0.319 0.000 1.292 51 A HN 2.252 nan 8.150 nan 0.000 0.425 52 G N -2.162 106.578 108.800 -0.100 0.000 2.645 52 G HA2 0.805 4.765 3.960 0.000 0.000 0.292 52 G HA3 0.805 4.765 3.960 0.000 0.000 0.292 52 G C -0.466 173.998 174.900 -0.726 0.000 1.415 52 G CA 0.144 44.930 45.100 -0.523 0.000 0.785 52 G HN 1.932 nan 8.290 nan 0.000 0.483 53 G N -1.272 107.188 108.800 -0.567 0.000 2.600 53 G HA2 0.782 4.742 3.960 0.000 0.000 0.293 53 G HA3 0.782 4.742 3.960 0.000 0.000 0.293 53 G C -0.753 174.195 174.900 0.080 0.000 1.408 53 G CA 0.545 45.399 45.100 -0.410 0.000 0.782 53 G HN 1.745 nan 8.290 nan 0.000 0.482 54 S N -1.329 114.403 115.700 0.054 0.000 2.599 54 S HA 0.732 5.202 4.470 0.000 0.000 0.287 54 S C 1.344 175.959 174.600 0.024 0.000 1.105 54 S CA 0.578 58.773 58.200 -0.009 0.000 0.899 54 S CB 1.654 64.517 63.200 -0.562 0.000 1.100 54 S HN 1.972 nan 8.310 nan 0.000 0.482 55 A N 1.171 124.055 122.820 0.106 0.000 1.859 55 A HA -0.083 4.237 4.320 0.000 0.000 0.217 55 A C 1.883 179.516 177.584 0.082 0.000 1.198 55 A CA 2.015 54.156 52.037 0.173 0.000 0.629 55 A CB -1.665 17.507 19.000 0.286 0.000 0.830 55 A HN 1.094 nan 8.150 nan 0.000 0.446 56 Y N 0.551 120.835 120.300 -0.026 0.000 2.352 56 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 56 Y C 2.469 178.213 175.900 -0.259 0.000 1.136 56 Y CA 1.954 60.002 58.100 -0.086 0.000 1.227 56 Y CB -0.157 38.318 38.460 0.025 0.000 0.991 56 Y HN 0.467 nan 8.280 nan 0.000 0.545 57 Q N -2.268 117.337 119.800 -0.325 0.000 2.378 57 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 57 Q C 1.755 177.619 176.000 -0.227 0.000 0.954 57 Q CA 1.211 56.777 55.803 -0.394 0.000 0.901 57 Q CB 0.121 28.569 28.738 -0.483 0.000 0.981 57 Q HN 0.493 nan 8.270 nan 0.000 0.483 58 C N -1.017 118.182 119.300 -0.168 0.000 2.683 58 C HA 0.112 4.572 4.460 0.000 0.000 0.491 58 C C 2.111 177.018 174.990 -0.138 0.000 1.342 58 C CA -0.328 58.634 59.018 -0.094 0.000 2.476 58 C CB 0.073 27.824 27.740 0.019 0.000 3.150 58 C HN 0.451 nan 8.230 nan 0.000 0.551 59 E N 1.341 121.461 120.200 -0.134 0.000 2.051 59 E HA 0.151 4.501 4.350 0.000 0.000 0.192 59 E C 1.567 178.033 176.600 -0.223 0.000 0.991 59 E CA 1.315 57.627 56.400 -0.147 0.000 0.799 59 E CB -0.292 29.344 29.700 -0.106 0.000 0.748 59 E HN 0.648 nan 8.360 nan 0.000 0.449 60 G N 0.429 109.070 108.800 -0.266 0.000 2.569 60 G HA2 -0.272 3.688 3.960 0.000 0.000 0.259 60 G HA3 -0.272 3.688 3.960 0.000 0.000 0.259 60 G C 0.459 175.204 174.900 -0.258 0.000 1.263 60 G CA 0.337 45.290 45.100 -0.246 0.000 0.928 60 G HN 1.039 nan 8.290 nan 0.000 0.572 61 A N -2.417 120.280 122.820 -0.205 0.000 2.704 61 A HA -0.080 4.240 4.320 0.000 0.000 0.299 61 A C 1.251 178.635 177.584 -0.334 0.000 1.507 61 A CA 2.395 54.236 52.037 -0.327 0.000 0.776 61 A CB -2.147 16.372 19.000 -0.801 0.000 1.027 61 A HN 2.559 nan 8.150 nan 0.000 0.475 62 Y N -0.039 120.122 120.300 -0.232 0.000 2.315 62 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 62 Y C 1.221 177.056 175.900 -0.108 0.000 1.154 62 Y CA 1.673 59.691 58.100 -0.137 0.000 1.229 62 Y CB -0.459 37.972 38.460 -0.047 0.000 0.980 62 Y HN 0.722 nan 8.280 nan 0.000 0.540 63 N N -0.537 117.588 118.700 -0.959 0.000 2.338 63 N HA 0.221 4.961 4.740 0.000 0.000 0.251 63 N C -0.857 174.403 175.510 -0.415 0.000 1.199 63 N CA -0.445 52.130 53.050 -0.792 0.000 0.879 63 N CB 0.407 38.228 38.487 -1.110 0.000 1.159 63 N HN 0.418 nan 8.380 nan 0.000 0.514 64 E N -0.574 119.406 120.200 -0.366 0.000 2.339 64 E HA 0.414 4.764 4.350 0.000 0.000 0.262 64 E C 0.300 176.736 176.600 -0.272 0.000 0.934 64 E CA -1.090 55.150 56.400 -0.266 0.000 0.802 64 E CB 1.508 31.072 29.700 -0.226 0.000 1.275 64 E HN 0.184 nan 8.360 nan 0.000 0.427 65 G N 1.662 110.384 108.800 -0.130 0.000 2.337 65 G HA2 -0.412 3.548 3.960 0.000 0.000 0.290 65 G HA3 -0.412 3.548 3.960 0.000 0.000 0.290 65 G C 0.071 174.952 174.900 -0.032 0.000 1.003 65 G CA 1.130 46.210 45.100 -0.034 0.000 0.825 65 G HN 0.863 nan 8.290 nan 0.000 0.509 66 N N -2.329 116.335 118.700 -0.060 0.000 2.741 66 N HA -0.206 4.534 4.740 0.000 0.000 0.250 66 N C 0.671 176.165 175.510 -0.026 0.000 1.115 66 N CA 1.174 54.203 53.050 -0.035 0.000 0.724 66 N CB -0.636 37.854 38.487 0.005 0.000 1.090 66 N HN 0.937 nan 8.380 nan 0.000 0.558 67 R N 1.050 121.510 120.500 -0.066 0.000 2.570 67 R HA 0.287 4.627 4.340 0.000 0.000 0.277 67 R C 0.773 177.067 176.300 -0.011 0.000 1.039 67 R CA 0.538 56.623 56.100 -0.025 0.000 1.065 67 R CB 0.253 30.508 30.300 -0.074 0.000 0.964 67 R HN 0.240 nan 8.270 nan 0.000 0.428 68 G N 4.631 113.447 108.800 0.027 0.000 2.476 68 G HA2 0.328 4.288 3.960 0.000 0.000 0.286 68 G HA3 0.328 4.288 3.960 0.000 0.000 0.286 68 G C -2.376 172.558 174.900 0.056 0.000 1.177 68 G CA -1.236 43.876 45.100 0.021 0.000 0.870 68 G HN 0.531 nan 8.290 nan 0.000 0.528 69 P HA 0.170 nan 4.420 nan 0.000 0.275 69 P C 0.011 177.360 177.300 0.081 0.000 1.228 69 P CA -0.161 63.008 63.100 0.115 0.000 0.786 69 P CB 1.494 33.255 31.700 0.102 0.000 0.927 70 S N 1.344 117.118 115.700 0.122 0.000 2.747 70 S HA 0.367 4.837 4.470 0.000 0.000 0.300 70 S C 1.497 176.140 174.600 0.071 0.000 1.121 70 S CA -0.778 57.481 58.200 0.098 0.000 0.995 70 S CB 0.509 63.804 63.200 0.159 0.000 1.113 70 S HN 0.487 nan 8.310 nan 0.000 0.547 71 I N -2.903 117.709 120.570 0.070 0.000 2.614 71 I HA 0.106 4.276 4.170 0.000 0.000 0.258 71 I C 1.616 177.678 176.117 -0.093 0.000 1.189 71 I CA 0.701 61.997 61.300 -0.007 0.000 1.462 71 I CB -0.351 37.645 38.000 -0.007 0.000 1.092 71 I HN 0.635 nan 8.210 nan 0.000 0.442 72 W N 2.259 123.488 121.300 -0.120 0.000 2.476 72 W HA -0.029 4.631 4.660 0.000 0.000 0.281 72 W C 1.960 178.330 176.519 -0.248 0.000 1.230 72 W CA 1.305 58.488 57.345 -0.270 0.000 1.287 72 W CB -0.143 28.917 29.460 -0.667 0.000 1.108 72 W HN 0.182 nan 8.180 nan 0.000 0.567 73 D N -0.810 119.604 120.400 0.023 0.000 2.084 73 D HA -0.203 4.437 4.640 0.000 0.000 0.194 73 D C 2.072 178.419 176.300 0.079 0.000 0.990 73 D CA 2.476 56.556 54.000 0.135 0.000 0.826 73 D CB -0.751 40.161 40.800 0.188 0.000 0.971 73 D HN -0.077 nan 8.370 nan 0.000 0.453 74 T N 0.387 114.977 114.554 0.060 0.000 2.607 74 T HA -0.245 4.105 4.350 0.000 0.000 0.267 74 T C 1.659 176.376 174.700 0.027 0.000 1.049 74 T CA 1.127 63.247 62.100 0.033 0.000 1.162 74 T CB -0.681 68.197 68.868 0.018 0.000 0.863 74 T HN 0.107 nan 8.240 nan 0.000 0.424 75 F N 1.403 121.258 119.950 -0.160 0.000 2.091 75 F HA -0.174 4.353 4.527 0.000 0.000 0.299 75 F C 2.769 178.511 175.800 -0.096 0.000 1.103 75 F CA 1.876 59.744 58.000 -0.221 0.000 1.228 75 F CB -0.877 37.817 39.000 -0.510 0.000 0.984 75 F HN 0.123 nan 8.300 nan 0.000 0.477 76 T N -1.122 113.448 114.554 0.028 0.000 2.985 76 T HA -0.106 4.244 4.350 0.000 0.000 0.266 76 T C 1.794 176.469 174.700 -0.043 0.000 1.076 76 T CA 1.526 63.649 62.100 0.038 0.000 1.135 76 T CB -0.041 69.016 68.868 0.315 0.000 0.890 76 T HN 0.454 nan 8.240 nan 0.000 0.480 77 Q N -0.301 119.473 119.800 -0.044 0.000 2.165 77 Q HA 0.210 4.550 4.340 0.000 0.000 0.197 77 Q C 2.636 178.593 176.000 -0.070 0.000 0.952 77 Q CA 0.623 56.392 55.803 -0.055 0.000 0.848 77 Q CB 0.115 28.825 28.738 -0.046 0.000 0.931 77 Q HN 0.320 nan 8.270 nan 0.000 0.470 78 R N 0.119 120.568 120.500 -0.085 0.000 2.115 78 R HA 0.067 4.407 4.340 0.000 0.000 0.226 78 R C 0.379 176.594 176.300 -0.141 0.000 1.100 78 R CA 0.885 56.930 56.100 -0.091 0.000 0.980 78 R CB 0.350 30.607 30.300 -0.072 0.000 0.875 78 R HN -0.007 nan 8.270 nan 0.000 0.445 79 S N 0.900 116.453 115.700 -0.244 0.000 2.139 79 S HA 0.191 4.661 4.470 0.000 0.000 0.183 79 S C -2.051 172.363 174.600 -0.310 0.000 1.473 79 S CA -0.968 57.045 58.200 -0.312 0.000 1.263 79 S CB 1.443 64.334 63.200 -0.515 0.000 1.170 79 S HN 0.103 nan 8.310 nan 0.000 0.430 80 P HA -0.086 nan 4.420 nan 0.000 0.220 80 P C 1.469 178.727 177.300 -0.070 0.000 1.148 80 P CA 0.875 63.918 63.100 -0.096 0.000 0.803 80 P CB 0.093 31.768 31.700 -0.042 0.000 0.782 81 A N 0.975 123.746 122.820 -0.081 0.000 1.978 81 A HA -0.182 4.138 4.320 0.000 0.000 0.220 81 A C 2.194 179.753 177.584 -0.042 0.000 1.170 81 A CA 1.463 53.472 52.037 -0.047 0.000 0.636 81 A CB -1.022 17.951 19.000 -0.045 0.000 0.810 81 A HN 0.060 nan 8.150 nan 0.000 0.448 82 K N -0.574 119.758 120.400 -0.114 0.000 2.360 82 K HA -0.019 4.301 4.320 0.000 0.000 0.201 82 K C 0.109 176.751 176.600 0.071 0.000 1.046 82 K CA 0.466 56.713 56.287 -0.068 0.000 0.945 82 K CB -0.208 32.104 32.500 -0.314 0.000 0.750 82 K HN 0.392 nan 8.250 nan 0.000 0.464 83 I N 0.250 120.860 120.570 0.067 0.000 2.392 83 I HA 0.053 4.223 4.170 0.000 0.000 0.295 83 I C 1.738 177.928 176.117 0.122 0.000 0.985 83 I CA -0.175 61.224 61.300 0.166 0.000 1.221 83 I CB 1.401 39.532 38.000 0.220 0.000 1.366 83 I HN -0.133 nan 8.210 nan 0.000 0.467 84 S N 3.055 118.831 115.700 0.126 0.000 2.392 84 S HA -0.192 4.278 4.470 0.000 0.000 0.232 84 S C 0.923 175.581 174.600 0.097 0.000 1.041 84 S CA 2.199 60.459 58.200 0.101 0.000 1.026 84 S CB -0.148 63.112 63.200 0.100 0.000 0.845 84 S HN 0.839 nan 8.310 nan 0.000 0.465 85 D N -2.291 118.177 120.400 0.114 0.000 2.563 85 D HA 0.322 4.962 4.640 0.000 0.000 0.237 85 D C 0.880 177.246 176.300 0.110 0.000 1.282 85 D CA 0.560 54.625 54.000 0.109 0.000 0.816 85 D CB -0.410 40.465 40.800 0.125 0.000 1.066 85 D HN 0.310 nan 8.370 nan 0.000 0.501 86 G N 0.638 109.502 108.800 0.107 0.000 2.189 86 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 86 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 86 G C 0.574 175.545 174.900 0.118 0.000 0.975 86 G CA 0.730 45.881 45.100 0.085 0.000 0.644 86 G HN 0.883 nan 8.290 nan 0.000 0.537 87 S N -0.112 115.708 115.700 0.200 0.000 2.641 87 S HA 0.706 5.176 4.470 0.000 0.000 0.261 87 S C 0.173 174.930 174.600 0.261 0.000 1.257 87 S CA 0.550 58.907 58.200 0.262 0.000 0.983 87 S CB 1.504 64.992 63.200 0.480 0.000 0.990 87 S HN 1.617 nan 8.310 nan 0.000 0.572 88 N N -2.158 116.620 118.700 0.130 0.000 3.039 88 N HA 0.511 5.251 4.740 0.000 0.000 0.257 88 N C 0.015 175.105 175.510 -0.700 0.000 1.497 88 N CA -0.594 52.339 53.050 -0.194 0.000 0.861 88 N CB 0.310 38.735 38.487 -0.103 0.000 1.479 88 N HN 0.667 nan 8.380 nan 0.000 0.547 89 G N -1.044 107.209 108.800 -0.911 0.000 3.314 89 G HA2 -0.003 3.957 3.960 0.000 0.000 0.238 89 G HA3 -0.003 3.957 3.960 0.000 0.000 0.238 89 G C 0.201 174.690 174.900 -0.685 0.000 1.184 89 G CA -0.239 44.128 45.100 -1.222 0.000 0.806 89 G HN 0.486 nan 8.290 nan 0.000 0.536 90 N N 1.181 119.619 118.700 -0.437 0.000 2.018 90 N HA -0.132 4.608 4.740 0.000 0.000 0.196 90 N C 2.101 177.580 175.510 -0.052 0.000 1.043 90 N CA 1.360 54.226 53.050 -0.307 0.000 0.856 90 N CB -0.074 38.233 38.487 -0.301 0.000 1.042 90 N HN 0.302 nan 8.380 nan 0.000 0.423 91 Q N -0.413 119.343 119.800 -0.073 0.000 2.391 91 Q HA 0.472 4.812 4.340 0.000 0.000 0.211 91 Q C 0.989 176.899 176.000 -0.150 0.000 0.908 91 Q CA 0.513 56.278 55.803 -0.064 0.000 0.920 91 Q CB 0.231 29.040 28.738 0.118 0.000 1.056 91 Q HN 0.344 nan 8.270 nan 0.000 0.523 92 A N 1.299 124.034 122.820 -0.142 0.000 5.318 92 A HA -0.313 4.007 4.320 0.000 0.000 0.329 92 A C 0.946 178.584 177.584 0.090 0.000 1.789 92 A CA 2.117 54.106 52.037 -0.080 0.000 0.711 92 A CB -1.689 17.141 19.000 -0.283 0.000 1.398 92 A HN 0.705 nan 8.150 nan 0.000 0.392 93 I N -2.771 117.789 120.570 -0.018 0.000 3.936 93 I HA 0.464 4.634 4.170 0.000 0.000 0.330 93 I C 0.460 176.344 176.117 -0.387 0.000 1.509 93 I CA 0.886 62.178 61.300 -0.013 0.000 1.126 93 I CB 0.013 38.059 38.000 0.076 0.000 1.115 93 I HN 0.762 nan 8.210 nan 0.000 0.424 94 N N 0.119 118.517 118.700 -0.502 0.000 2.776 94 N HA -0.212 4.528 4.740 0.000 0.000 0.250 94 N C 1.054 176.400 175.510 -0.275 0.000 1.112 94 N CA 0.529 53.252 53.050 -0.545 0.000 0.733 94 N CB -0.962 36.833 38.487 -1.152 0.000 1.097 94 N HN 0.644 nan 8.380 nan 0.000 0.558 95 C N -0.525 118.648 119.300 -0.211 0.000 2.411 95 C HA -0.175 4.285 4.460 0.000 0.000 0.279 95 C C 2.222 177.205 174.990 -0.011 0.000 1.288 95 C CA 1.264 60.215 59.018 -0.112 0.000 1.764 95 C CB -1.491 26.200 27.740 -0.081 0.000 1.974 95 C HN 0.712 nan 8.230 nan 0.000 0.498 96 Y N 0.320 120.430 120.300 -0.316 0.000 2.256 96 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 96 Y C 2.606 178.283 175.900 -0.372 0.000 1.155 96 Y CA 1.886 59.609 58.100 -0.629 0.000 1.203 96 Y CB -0.371 37.523 38.460 -0.943 0.000 0.980 96 Y HN 0.514 nan 8.280 nan 0.000 0.530 97 H N -1.579 117.504 119.070 0.021 0.000 2.582 97 H HA 0.205 4.761 4.556 0.000 0.000 0.269 97 H C 1.139 176.440 175.328 -0.046 0.000 0.962 97 H CA 0.940 56.988 56.048 -0.001 0.000 1.230 97 H CB 0.211 29.960 29.762 -0.022 0.000 1.445 97 H HN 0.435 nan 8.280 nan 0.000 0.528 98 M N 0.862 120.494 119.600 0.055 0.000 2.475 98 M HA 0.074 4.554 4.480 0.000 0.000 0.283 98 M C 1.306 177.592 176.300 -0.023 0.000 1.165 98 M CA -0.301 54.980 55.300 -0.033 0.000 0.976 98 M CB 0.114 32.675 32.600 -0.065 0.000 1.428 98 M HN 0.153 nan 8.290 nan 0.000 0.495 99 Y N 0.404 120.739 120.300 0.060 0.000 2.207 99 Y HA -0.087 4.463 4.550 0.000 0.000 0.287 99 Y C 1.876 177.834 175.900 0.096 0.000 1.156 99 Y CA 1.284 59.478 58.100 0.156 0.000 1.182 99 Y CB -0.690 37.958 38.460 0.312 0.000 0.979 99 Y HN 0.044 nan 8.280 nan 0.000 0.521 100 K N 0.489 120.530 120.400 -0.599 0.000 2.032 100 K HA -0.237 4.083 4.320 0.000 0.000 0.209 100 K C 2.206 178.733 176.600 -0.121 0.000 1.048 100 K CA 1.844 57.927 56.287 -0.341 0.000 0.927 100 K CB -0.266 31.989 32.500 -0.408 0.000 0.712 100 K HN 0.587 nan 8.250 nan 0.000 0.441 101 E N 0.995 121.139 120.200 -0.093 0.000 2.106 101 E HA -0.202 4.148 4.350 0.000 0.000 0.192 101 E C 1.197 177.846 176.600 0.083 0.000 0.984 101 E CA 1.230 57.625 56.400 -0.009 0.000 0.806 101 E CB 0.141 29.835 29.700 -0.009 0.000 0.750 101 E HN 0.189 nan 8.360 nan 0.000 0.458 102 D N 0.679 121.158 120.400 0.132 0.000 2.097 102 D HA -0.160 4.481 4.640 0.000 0.000 0.195 102 D C 2.015 178.468 176.300 0.254 0.000 0.989 102 D CA 1.055 55.265 54.000 0.351 0.000 0.827 102 D CB -0.205 40.826 40.800 0.385 0.000 0.966 102 D HN 0.322 nan 8.370 nan 0.000 0.456 103 I N 0.738 121.357 120.570 0.082 0.000 2.315 103 I HA -0.196 3.974 4.170 0.000 0.000 0.248 103 I C 2.416 178.511 176.117 -0.036 0.000 1.117 103 I CA 0.748 62.009 61.300 -0.066 0.000 1.404 103 I CB -0.133 37.782 38.000 -0.142 0.000 1.071 103 I HN -0.037 nan 8.210 nan 0.000 0.419 104 K N 1.800 122.202 120.400 0.003 0.000 2.063 104 K HA -0.203 4.117 4.320 0.000 0.000 0.208 104 K C 2.066 178.693 176.600 0.045 0.000 1.048 104 K CA 1.728 58.019 56.287 0.007 0.000 0.928 104 K CB -0.151 32.352 32.500 0.004 0.000 0.713 104 K HN 0.303 nan 8.250 nan 0.000 0.442 105 I N 0.771 121.414 120.570 0.122 0.000 2.394 105 I HA -0.256 3.914 4.170 0.000 0.000 0.251 105 I C 2.439 178.708 176.117 0.254 0.000 1.136 105 I CA 0.891 62.310 61.300 0.197 0.000 1.425 105 I CB -0.137 38.045 38.000 0.303 0.000 1.079 105 I HN 0.217 nan 8.210 nan 0.000 0.425 106 M N 0.373 120.034 119.600 0.102 0.000 2.086 106 M HA -0.228 4.252 4.480 0.000 0.000 0.261 106 M C 2.418 178.667 176.300 -0.085 0.000 1.067 106 M CA 1.799 56.990 55.300 -0.180 0.000 1.116 106 M CB -0.402 31.941 32.600 -0.428 0.000 1.348 106 M HN 0.072 nan 8.290 nan 0.000 0.407 107 K N 0.412 120.775 120.400 -0.061 0.000 2.097 107 K HA -0.186 4.134 4.320 0.000 0.000 0.205 107 K C 1.896 178.479 176.600 -0.027 0.000 1.050 107 K CA 1.412 57.667 56.287 -0.054 0.000 0.938 107 K CB 0.026 32.493 32.500 -0.054 0.000 0.718 107 K HN 0.371 nan 8.250 nan 0.000 0.442 108 Q N -0.438 119.365 119.800 0.005 0.000 2.170 108 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 108 Q C 1.634 177.645 176.000 0.018 0.000 0.976 108 Q CA 1.937 57.745 55.803 0.009 0.000 0.858 108 Q CB 0.146 28.895 28.738 0.018 0.000 0.907 108 Q HN 0.329 nan 8.270 nan 0.000 0.433 109 T N -1.297 113.294 114.554 0.062 0.000 3.023 109 T HA 0.048 4.398 4.350 0.000 0.000 0.266 109 T C 1.198 175.871 174.700 -0.045 0.000 1.093 109 T CA 0.880 63.027 62.100 0.078 0.000 1.129 109 T CB 0.071 69.104 68.868 0.276 0.000 0.899 109 T HN 0.584 nan 8.240 nan 0.000 0.491 110 G N 1.037 109.794 108.800 -0.072 0.000 2.141 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 110 G C -0.039 174.773 174.900 -0.147 0.000 0.982 110 G CA -0.425 44.602 45.100 -0.123 0.000 0.662 110 G HN 0.411 nan 8.290 nan 0.000 0.527 111 L N 0.782 121.928 121.223 -0.129 0.000 2.615 111 L HA 0.169 4.509 4.340 0.000 0.000 0.284 111 L C 1.614 178.434 176.870 -0.084 0.000 1.237 111 L CA 1.388 56.158 54.840 -0.117 0.000 0.905 111 L CB 0.392 42.357 42.059 -0.156 0.000 1.149 111 L HN 0.443 nan 8.230 nan 0.000 0.499 112 E N 0.397 120.560 120.200 -0.061 0.000 2.250 112 E HA 0.064 4.414 4.350 0.000 0.000 0.192 112 E C 0.158 176.749 176.600 -0.016 0.000 0.986 112 E CA 0.380 56.755 56.400 -0.042 0.000 0.849 112 E CB 0.488 30.166 29.700 -0.037 0.000 0.797 112 E HN 0.549 nan 8.360 nan 0.000 0.482 113 S N -0.835 114.877 115.700 0.020 0.000 2.537 113 S HA 0.364 4.834 4.470 0.000 0.000 0.270 113 S C -2.104 172.631 174.600 0.225 0.000 1.142 113 S CA -0.741 57.523 58.200 0.106 0.000 0.870 113 S CB 0.965 64.237 63.200 0.120 0.000 1.112 113 S HN 0.156 nan 8.310 nan 0.000 0.466 114 Y N 2.910 123.257 120.300 0.079 0.000 2.376 114 Y HA 0.619 5.169 4.550 0.000 0.000 0.340 114 Y C -0.253 175.753 175.900 0.178 0.000 0.965 114 Y CA -0.666 57.500 58.100 0.110 0.000 1.078 114 Y CB 1.290 39.771 38.460 0.036 0.000 1.193 114 Y HN 0.700 nan 8.280 nan 0.000 0.452 115 R N 6.888 127.170 120.500 -0.363 0.000 2.229 115 R HA 0.438 4.778 4.340 0.000 0.000 0.328 115 R C -1.387 174.751 176.300 -0.270 0.000 1.009 115 R CA -0.460 55.447 56.100 -0.322 0.000 0.864 115 R CB 0.708 30.762 30.300 -0.411 0.000 1.085 115 R HN 0.632 nan 8.270 nan 0.000 0.453 116 F N -0.596 119.289 119.950 -0.109 0.000 2.664 116 F HA 0.716 5.243 4.527 0.000 0.000 0.329 116 F C -0.588 175.241 175.800 0.048 0.000 1.090 116 F CA -1.174 56.859 58.000 0.054 0.000 0.978 116 F CB 1.508 40.718 39.000 0.349 0.000 1.378 116 F HN 0.340 nan 8.300 nan 0.000 0.495 117 S N 1.036 116.804 115.700 0.114 0.000 2.568 117 S HA 0.726 5.196 4.470 0.000 0.000 0.293 117 S C -1.093 173.579 174.600 0.120 0.000 1.089 117 S CA -0.761 57.432 58.200 -0.012 0.000 0.945 117 S CB 1.413 64.668 63.200 0.092 0.000 1.077 117 S HN 0.750 nan 8.310 nan 0.000 0.485 118 I N 2.796 123.347 120.570 -0.032 0.000 2.342 118 I HA 0.250 4.420 4.170 0.000 0.000 0.291 118 I C 0.628 176.874 176.117 0.214 0.000 1.010 118 I CA -0.391 60.819 61.300 -0.150 0.000 1.308 118 I CB 1.727 39.537 38.000 -0.317 0.000 1.400 118 I HN 0.800 nan 8.210 nan 0.000 0.488 119 S N 7.037 122.964 115.700 0.378 0.000 2.414 119 S HA -0.028 4.442 4.470 0.000 0.000 0.290 119 S C 0.937 175.800 174.600 0.438 0.000 1.160 119 S CA -0.420 58.032 58.200 0.420 0.000 1.069 119 S CB 0.128 63.578 63.200 0.417 0.000 1.012 119 S HN 0.714 nan 8.310 nan 0.000 0.510 120 W N 5.049 126.427 121.300 0.130 0.000 2.305 120 W HA -0.206 4.454 4.660 0.000 0.000 0.308 120 W C 2.168 178.620 176.519 -0.111 0.000 1.226 120 W CA 2.184 59.381 57.345 -0.247 0.000 1.253 120 W CB -1.243 27.963 29.460 -0.422 0.000 1.146 120 W HN 0.858 nan 8.180 nan 0.000 0.507 121 S N -0.371 115.470 115.700 0.234 0.000 2.562 121 S HA -0.012 4.458 4.470 0.000 0.000 0.221 121 S C 1.879 176.588 174.600 0.182 0.000 0.975 121 S CA 0.666 58.935 58.200 0.114 0.000 0.918 121 S CB -0.268 62.951 63.200 0.031 0.000 0.772 121 S HN 0.404 nan 8.310 nan 0.000 0.531 122 R N 1.138 121.808 120.500 0.284 0.000 2.161 122 R HA 0.060 4.400 4.340 0.000 0.000 0.213 122 R C 2.101 178.612 176.300 0.350 0.000 1.055 122 R CA 1.342 57.617 56.100 0.292 0.000 0.996 122 R CB -0.105 30.409 30.300 0.356 0.000 0.901 122 R HN 0.489 nan 8.270 nan 0.000 0.456 123 V N -1.784 118.384 119.914 0.423 0.000 2.949 123 V HA 0.262 4.382 4.120 0.000 0.000 0.245 123 V C 0.641 176.871 176.094 0.225 0.000 1.086 123 V CA 0.495 63.048 62.300 0.422 0.000 1.097 123 V CB 0.210 32.413 31.823 0.633 0.000 0.762 123 V HN 0.017 nan 8.190 nan 0.000 0.470 124 L N 1.259 122.607 121.223 0.208 0.000 2.417 124 L HA 0.472 4.812 4.340 0.000 0.000 0.259 124 L C -2.069 174.842 176.870 0.068 0.000 1.023 124 L CA -1.467 53.439 54.840 0.111 0.000 0.901 124 L CB 1.899 44.056 42.059 0.163 0.000 1.227 124 L HN 0.042 nan 8.230 nan 0.000 0.454 125 P HA -0.105 nan 4.420 nan 0.000 0.222 125 P C 1.282 178.562 177.300 -0.034 0.000 1.147 125 P CA 0.802 63.911 63.100 0.015 0.000 0.790 125 P CB 0.370 32.081 31.700 0.017 0.000 0.780 126 G N -2.210 106.564 108.800 -0.043 0.000 3.502 126 G HA2 0.373 4.333 3.960 0.000 0.000 0.267 126 G HA3 0.373 4.333 3.960 0.000 0.000 0.267 126 G C 1.174 175.999 174.900 -0.125 0.000 1.090 126 G CA 0.286 45.340 45.100 -0.078 0.000 0.795 126 G HN 0.339 nan 8.290 nan 0.000 0.535 127 G N 0.805 109.507 108.800 -0.164 0.000 3.163 127 G HA2 -0.361 3.599 3.960 0.000 0.000 0.227 127 G HA3 -0.361 3.599 3.960 0.000 0.000 0.227 127 G C 0.872 175.822 174.900 0.084 0.000 1.300 127 G CA 0.542 45.489 45.100 -0.253 0.000 0.867 127 G HN 0.675 nan 8.290 nan 0.000 0.533 128 R N -0.051 120.471 120.500 0.037 0.000 2.615 128 R HA 0.536 4.876 4.340 0.000 0.000 0.270 128 R C 1.487 177.822 176.300 0.058 0.000 1.081 128 R CA -0.359 55.794 56.100 0.087 0.000 1.154 128 R CB 0.543 30.877 30.300 0.057 0.000 1.063 128 R HN 0.231 nan 8.270 nan 0.000 0.519 129 L N 2.305 123.557 121.223 0.048 0.000 2.093 129 L HA -0.100 4.240 4.340 0.000 0.000 0.208 129 L C 2.055 178.919 176.870 -0.010 0.000 1.085 129 L CA 2.033 56.872 54.840 -0.001 0.000 0.755 129 L CB -0.711 41.346 42.059 -0.004 0.000 0.904 129 L HN 0.868 nan 8.230 nan 0.000 0.435 130 A N -0.768 122.056 122.820 0.005 0.000 2.019 130 A HA -0.091 4.229 4.320 0.000 0.000 0.219 130 A C 2.342 179.924 177.584 -0.003 0.000 1.164 130 A CA 1.477 53.515 52.037 0.002 0.000 0.644 130 A CB -0.914 18.092 19.000 0.009 0.000 0.805 130 A HN 0.494 nan 8.150 nan 0.000 0.449 131 A N -1.375 121.443 122.820 -0.005 0.000 2.168 131 A HA 0.436 4.756 4.320 0.000 0.000 0.215 131 A C 1.397 178.975 177.584 -0.010 0.000 1.152 131 A CA 1.327 53.359 52.037 -0.009 0.000 0.716 131 A CB -0.990 18.000 19.000 -0.016 0.000 0.794 131 A HN 2.134 nan 8.150 nan 0.000 0.465 132 G N -1.860 106.929 108.800 -0.019 0.000 2.650 132 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 132 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 132 G C -0.340 174.535 174.900 -0.042 0.000 1.205 132 G CA -0.253 44.832 45.100 -0.025 0.000 0.781 132 G HN 1.667 nan 8.290 nan 0.000 0.648 133 V N -0.120 119.756 119.914 -0.064 0.000 2.465 133 V HA 0.774 4.894 4.120 0.000 0.000 0.279 133 V C 0.430 176.536 176.094 0.020 0.000 1.045 133 V CA -0.490 61.755 62.300 -0.091 0.000 0.938 133 V CB 1.563 33.231 31.823 -0.257 0.000 0.986 133 V HN 1.343 nan 8.190 nan 0.000 0.467 134 N N 4.990 123.733 118.700 0.072 0.000 2.439 134 N HA 0.282 5.022 4.740 0.000 0.000 0.243 134 N C 0.826 176.445 175.510 0.182 0.000 1.088 134 N CA -0.028 53.093 53.050 0.118 0.000 0.940 134 N CB 0.944 39.504 38.487 0.121 0.000 1.180 134 N HN 0.792 nan 8.380 nan 0.000 0.505 135 K N 1.767 122.265 120.400 0.162 0.000 2.103 135 K HA -0.150 4.170 4.320 0.000 0.000 0.207 135 K C 0.407 177.136 176.600 0.216 0.000 1.048 135 K CA 1.396 57.803 56.287 0.198 0.000 0.930 135 K CB 0.139 32.732 32.500 0.156 0.000 0.716 135 K HN 0.582 nan 8.250 nan 0.000 0.444 136 D N 0.072 120.580 120.400 0.180 0.000 2.144 136 D HA -0.100 4.540 4.640 0.000 0.000 0.199 136 D C 1.962 178.405 176.300 0.238 0.000 0.984 136 D CA 1.232 55.343 54.000 0.185 0.000 0.834 136 D CB -0.457 40.430 40.800 0.146 0.000 0.955 136 D HN 0.349 nan 8.370 nan 0.000 0.465 137 G N 1.142 110.099 108.800 0.261 0.000 2.433 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 137 G C 1.821 176.993 174.900 0.453 0.000 1.186 137 G CA 1.477 46.780 45.100 0.337 0.000 0.779 137 G HN 0.346 nan 8.290 nan 0.000 0.543 138 V N 0.242 120.474 119.914 0.528 0.000 2.490 138 V HA -0.060 4.060 4.120 0.000 0.000 0.250 138 V C 2.397 178.822 176.094 0.552 0.000 1.061 138 V CA 2.794 65.498 62.300 0.674 0.000 1.064 138 V CB -0.462 31.756 31.823 0.659 0.000 0.670 138 V HN 0.396 nan 8.190 nan 0.000 0.461 139 K N -0.587 120.049 120.400 0.394 0.000 2.026 139 K HA -0.190 4.130 4.320 0.000 0.000 0.208 139 K C 2.100 178.804 176.600 0.172 0.000 1.048 139 K CA 1.967 58.432 56.287 0.297 0.000 0.929 139 K CB -0.482 32.143 32.500 0.209 0.000 0.713 139 K HN 0.617 nan 8.250 nan 0.000 0.439 140 F N 0.704 120.608 119.950 -0.076 0.000 2.043 140 F HA -0.342 4.185 4.527 0.000 0.000 0.297 140 F C 1.801 177.369 175.800 -0.387 0.000 1.121 140 F CA 1.750 59.514 58.000 -0.393 0.000 1.199 140 F CB -0.366 38.273 39.000 -0.602 0.000 0.968 140 F HN 0.058 nan 8.300 nan 0.000 0.478 141 Y N -0.003 120.120 120.300 -0.295 0.000 2.165 141 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 141 Y C 2.800 178.441 175.900 -0.432 0.000 1.155 141 Y CA 1.816 59.587 58.100 -0.549 0.000 1.164 141 Y CB -1.391 36.713 38.460 -0.594 0.000 0.978 141 Y HN 0.210 nan 8.280 nan 0.000 0.513 142 H N -0.012 119.094 119.070 0.060 0.000 2.353 142 H HA -0.164 4.392 4.556 0.000 0.000 0.298 142 H C 1.578 176.856 175.328 -0.083 0.000 1.103 142 H CA 1.838 57.940 56.048 0.090 0.000 1.293 142 H CB -0.302 29.575 29.762 0.192 0.000 1.372 142 H HN 0.372 nan 8.280 nan 0.000 0.501 143 D N -0.298 120.059 120.400 -0.072 0.000 2.178 143 D HA -0.112 4.528 4.640 0.000 0.000 0.202 143 D C 2.153 178.231 176.300 -0.370 0.000 0.974 143 D CA 0.387 54.280 54.000 -0.179 0.000 0.841 143 D CB -0.611 40.069 40.800 -0.200 0.000 0.953 143 D HN 0.267 nan 8.370 nan 0.000 0.478 144 F N 0.961 120.399 119.950 -0.853 0.000 2.084 144 F HA -0.097 4.430 4.527 0.000 0.000 0.296 144 F C 2.196 177.708 175.800 -0.480 0.000 1.111 144 F CA 0.985 58.451 58.000 -0.891 0.000 1.224 144 F CB -0.003 38.224 39.000 -1.289 0.000 0.991 144 F HN -0.162 nan 8.300 nan 0.000 0.471 145 I N 0.430 120.793 120.570 -0.345 0.000 2.127 145 I HA -0.355 3.815 4.170 0.000 0.000 0.241 145 I C 1.959 177.968 176.117 -0.180 0.000 1.075 145 I CA 1.703 62.870 61.300 -0.222 0.000 1.334 145 I CB -0.613 37.358 38.000 -0.048 0.000 1.040 145 I HN 0.120 nan 8.210 nan 0.000 0.405 146 D N 0.306 120.648 120.400 -0.096 0.000 2.149 146 D HA -0.231 4.409 4.640 0.000 0.000 0.198 146 D C 2.038 178.277 176.300 -0.101 0.000 0.990 146 D CA 1.205 55.170 54.000 -0.058 0.000 0.839 146 D CB -0.268 40.527 40.800 -0.007 0.000 0.948 146 D HN 0.306 nan 8.370 nan 0.000 0.460 147 E N 0.407 120.516 120.200 -0.152 0.000 2.107 147 E HA -0.039 4.311 4.350 0.000 0.000 0.191 147 E C 2.216 178.686 176.600 -0.216 0.000 0.982 147 E CA 0.404 56.724 56.400 -0.133 0.000 0.809 147 E CB -0.278 29.402 29.700 -0.034 0.000 0.756 147 E HN 0.230 nan 8.360 nan 0.000 0.459 148 L N -0.076 120.930 121.223 -0.361 0.000 1.989 148 L HA -0.215 4.125 4.340 0.000 0.000 0.211 148 L C 2.521 179.286 176.870 -0.175 0.000 1.071 148 L CA 1.264 55.908 54.840 -0.326 0.000 0.749 148 L CB -0.555 41.265 42.059 -0.398 0.000 0.890 148 L HN 0.210 nan 8.230 nan 0.000 0.431 149 L N -0.428 120.714 121.223 -0.136 0.000 2.083 149 L HA -0.177 4.163 4.340 0.000 0.000 0.209 149 L C 2.769 179.599 176.870 -0.067 0.000 1.083 149 L CA 1.074 55.867 54.840 -0.078 0.000 0.752 149 L CB -0.688 41.340 42.059 -0.052 0.000 0.899 149 L HN 0.244 nan 8.230 nan 0.000 0.433 150 A N -0.155 122.622 122.820 -0.072 0.000 2.121 150 A HA -0.156 4.164 4.320 0.000 0.000 0.218 150 A C 1.604 179.153 177.584 -0.059 0.000 1.154 150 A CA 1.615 53.618 52.037 -0.055 0.000 0.679 150 A CB -0.575 18.395 19.000 -0.049 0.000 0.795 150 A HN 0.491 nan 8.150 nan 0.000 0.458 151 N N -1.177 117.476 118.700 -0.078 0.000 2.235 151 N HA 0.350 5.090 4.740 0.000 0.000 0.209 151 N C 0.836 176.305 175.510 -0.069 0.000 1.122 151 N CA 0.742 53.748 53.050 -0.075 0.000 0.845 151 N CB 0.587 39.019 38.487 -0.092 0.000 1.004 151 N HN 0.475 nan 8.380 nan 0.000 0.499 152 G N 0.712 109.476 108.800 -0.060 0.000 2.153 152 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 152 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 152 G C -0.095 174.776 174.900 -0.049 0.000 0.994 152 G CA -0.023 45.048 45.100 -0.047 0.000 0.698 152 G HN 0.316 nan 8.290 nan 0.000 0.521 153 I N 0.547 121.077 120.570 -0.066 0.000 2.354 153 I HA 0.322 4.492 4.170 0.000 0.000 0.292 153 I C 0.154 176.251 176.117 -0.034 0.000 0.989 153 I CA -1.041 60.225 61.300 -0.057 0.000 1.188 153 I CB 1.410 39.354 38.000 -0.094 0.000 1.342 153 I HN -0.207 nan 8.210 nan 0.000 0.457 154 K N 7.501 127.904 120.400 0.005 0.000 2.316 154 K HA 0.296 4.616 4.320 0.000 0.000 0.289 154 K C -2.372 174.261 176.600 0.054 0.000 1.070 154 K CA -1.801 54.504 56.287 0.029 0.000 0.928 154 K CB 0.585 33.118 32.500 0.054 0.000 1.039 154 K HN 0.269 nan 8.250 nan 0.000 0.480 155 P HA 0.040 nan 4.420 nan 0.000 0.276 155 P C -0.474 176.824 177.300 -0.003 0.000 1.235 155 P CA -0.181 62.988 63.100 0.114 0.000 0.772 155 P CB 0.955 32.717 31.700 0.103 0.000 0.871 156 S N 2.675 118.335 115.700 -0.066 0.000 2.571 156 S HA 0.549 5.019 4.470 0.000 0.000 0.284 156 S C -1.160 173.136 174.600 -0.506 0.000 1.128 156 S CA -0.586 57.449 58.200 -0.275 0.000 0.970 156 S CB 0.880 63.903 63.200 -0.295 0.000 1.039 156 S HN 0.128 nan 8.310 nan 0.000 0.485 157 V N 3.975 123.504 119.914 -0.642 0.000 2.588 157 V HA 0.552 4.672 4.120 0.000 0.000 0.304 157 V C -0.072 175.785 176.094 -0.395 0.000 1.042 157 V CA -0.620 61.181 62.300 -0.831 0.000 0.877 157 V CB 2.086 33.265 31.823 -1.074 0.000 0.996 157 V HN 0.952 nan 8.190 nan 0.000 0.425 158 T N 5.489 119.853 114.554 -0.317 0.000 2.767 158 T HA 0.467 4.817 4.350 0.000 0.000 0.284 158 T C 1.141 175.835 174.700 -0.011 0.000 0.973 158 T CA -0.319 61.733 62.100 -0.080 0.000 0.996 158 T CB 1.362 70.201 68.868 -0.048 0.000 0.927 158 T HN 0.439 nan 8.240 nan 0.000 0.456 159 L N 1.927 123.187 121.223 0.061 0.000 2.109 159 L HA 0.247 4.587 4.340 0.000 0.000 0.207 159 L C 0.472 177.534 176.870 0.320 0.000 1.086 159 L CA 1.022 55.884 54.840 0.036 0.000 0.760 159 L CB 0.033 41.931 42.059 -0.269 0.000 0.910 159 L HN 0.512 nan 8.230 nan 0.000 0.437 160 F N -0.589 119.404 119.950 0.070 0.000 2.610 160 F HA 0.299 4.826 4.527 0.000 0.000 0.355 160 F C -0.132 175.705 175.800 0.062 0.000 1.140 160 F CA -0.801 57.264 58.000 0.109 0.000 1.037 160 F CB 0.586 39.500 39.000 -0.144 0.000 1.287 160 F HN -0.100 nan 8.300 nan 0.000 0.457 161 H N 6.602 125.400 119.070 -0.454 0.000 2.351 161 H HA 0.229 4.785 4.556 0.000 0.000 0.232 161 H C -0.507 174.399 175.328 -0.703 0.000 1.452 161 H CA -0.115 55.553 56.048 -0.635 0.000 1.236 161 H CB 0.079 29.599 29.762 -0.404 0.000 1.579 161 H HN 0.768 nan 8.280 nan 0.000 0.535 162 W N -0.115 120.467 121.300 -1.198 0.000 1.000 162 W HA -0.255 4.405 4.660 0.000 0.000 0.227 162 W C 0.006 176.456 176.519 -0.115 0.000 0.947 162 W CA 0.843 57.810 57.345 -0.630 0.000 0.364 162 W CB -1.935 27.483 29.460 -0.070 0.000 1.946 162 W HN 0.604 nan 8.180 nan 0.000 1.229 163 D N 1.963 122.413 120.400 0.084 0.000 2.688 163 D HA 0.362 5.002 4.640 0.000 0.000 0.228 163 D C 0.321 176.817 176.300 0.328 0.000 1.116 163 D CA -0.096 54.078 54.000 0.290 0.000 1.023 163 D CB -0.550 40.420 40.800 0.282 0.000 1.100 163 D HN 0.168 nan 8.370 nan 0.000 0.487 164 L N 1.036 122.535 121.223 0.461 0.000 2.416 164 L HA 0.308 4.648 4.340 0.000 0.000 0.272 164 L C -2.442 174.445 176.870 0.028 0.000 1.161 164 L CA -1.471 53.614 54.840 0.408 0.000 0.845 164 L CB 0.387 42.791 42.059 0.575 0.000 1.119 164 L HN -0.061 nan 8.230 nan 0.000 0.464 165 P HA -0.040 nan 4.420 nan 0.000 0.261 165 P C -0.255 176.920 177.300 -0.209 0.000 1.183 165 P CA 0.248 63.165 63.100 -0.306 0.000 0.761 165 P CB 0.585 31.921 31.700 -0.607 0.000 0.785 166 Q N 5.133 124.870 119.800 -0.106 0.000 2.181 166 Q HA -0.214 4.126 4.340 0.000 0.000 0.205 166 Q C 1.923 177.839 176.000 -0.140 0.000 0.980 166 Q CA 2.264 58.016 55.803 -0.085 0.000 0.862 166 Q CB -1.017 27.701 28.738 -0.034 0.000 0.905 166 Q HN 0.505 nan 8.270 nan 0.000 0.429 167 A N 0.117 122.836 122.820 -0.168 0.000 1.917 167 A HA -0.177 4.143 4.320 0.000 0.000 0.219 167 A C 2.034 179.447 177.584 -0.285 0.000 1.182 167 A CA 1.665 53.591 52.037 -0.186 0.000 0.633 167 A CB -0.706 18.193 19.000 -0.168 0.000 0.819 167 A HN 0.469 nan 8.150 nan 0.000 0.448 168 L N -1.515 119.477 121.223 -0.386 0.000 2.095 168 L HA -0.107 4.233 4.340 0.000 0.000 0.204 168 L C 2.600 179.099 176.870 -0.618 0.000 1.080 168 L CA 1.433 55.901 54.840 -0.620 0.000 0.759 168 L CB -0.642 41.063 42.059 -0.591 0.000 0.914 168 L HN 0.427 nan 8.230 nan 0.000 0.439 169 E N 0.898 120.908 120.200 -0.317 0.000 2.086 169 E HA -0.268 4.082 4.350 0.000 0.000 0.200 169 E C 1.737 178.235 176.600 -0.171 0.000 1.012 169 E CA 1.872 58.173 56.400 -0.165 0.000 0.812 169 E CB -0.025 29.637 29.700 -0.065 0.000 0.743 169 E HN 0.344 nan 8.360 nan 0.000 0.453 170 D N -0.546 119.744 120.400 -0.185 0.000 2.137 170 D HA -0.107 4.533 4.640 0.000 0.000 0.202 170 D C 1.819 178.033 176.300 -0.143 0.000 0.970 170 D CA 0.948 54.871 54.000 -0.128 0.000 0.837 170 D CB -0.246 40.495 40.800 -0.098 0.000 0.981 170 D HN 0.373 nan 8.370 nan 0.000 0.475 171 E N -0.176 119.880 120.200 -0.240 0.000 2.085 171 E HA -0.205 4.145 4.350 0.000 0.000 0.194 171 E C 0.549 177.107 176.600 -0.070 0.000 0.994 171 E CA 1.148 57.440 56.400 -0.180 0.000 0.801 171 E CB 0.107 29.675 29.700 -0.219 0.000 0.743 171 E HN 0.436 nan 8.360 nan 0.000 0.453 172 Y N -3.810 116.479 120.300 -0.019 0.000 2.863 172 Y HA 0.505 5.055 4.550 0.000 0.000 0.254 172 Y C 0.501 176.403 175.900 0.003 0.000 1.124 172 Y CA -0.376 57.719 58.100 -0.008 0.000 1.203 172 Y CB 0.174 38.627 38.460 -0.012 0.000 1.269 172 Y HN 0.075 nan 8.280 nan 0.000 0.586 173 G N 0.274 109.115 108.800 0.069 0.000 2.143 173 G HA2 0.052 4.012 3.960 0.000 0.000 0.249 173 G HA3 0.052 4.012 3.960 0.000 0.000 0.249 173 G C 1.365 176.365 174.900 0.167 0.000 0.981 173 G CA 0.608 45.780 45.100 0.120 0.000 0.665 173 G HN 1.660 nan 8.290 nan 0.000 0.528 174 G N -0.228 108.618 108.800 0.076 0.000 2.629 174 G HA2 -0.277 3.683 3.960 0.000 0.000 0.313 174 G HA3 -0.277 3.683 3.960 0.000 0.000 0.313 174 G C 0.855 175.834 174.900 0.131 0.000 1.217 174 G CA 0.992 46.139 45.100 0.078 0.000 0.994 174 G HN 1.020 nan 8.290 nan 0.000 0.549 175 F N 1.442 121.523 119.950 0.218 0.000 2.771 175 F HA 0.310 4.837 4.527 0.000 0.000 0.299 175 F C 2.558 178.366 175.800 0.012 0.000 1.177 175 F CA 0.689 58.754 58.000 0.108 0.000 1.450 175 F CB -0.030 39.035 39.000 0.108 0.000 1.114 175 F HN 0.173 nan 8.300 nan 0.000 0.587 176 L N -1.539 119.777 121.223 0.155 0.000 2.478 176 L HA -0.014 4.326 4.340 0.000 0.000 0.223 176 L C 1.060 177.987 176.870 0.094 0.000 1.140 176 L CA 0.451 55.337 54.840 0.077 0.000 0.842 176 L CB -0.226 41.892 42.059 0.097 0.000 0.953 176 L HN -0.008 nan 8.230 nan 0.000 0.452 177 S N -2.072 113.692 115.700 0.108 0.000 2.503 177 S HA 0.169 4.639 4.470 0.000 0.000 0.301 177 S C 0.678 175.261 174.600 -0.028 0.000 1.087 177 S CA -0.652 57.568 58.200 0.033 0.000 1.042 177 S CB 1.309 64.495 63.200 -0.024 0.000 1.043 177 S HN 0.298 nan 8.310 nan 0.000 0.489 178 H N 3.854 122.880 119.070 -0.072 0.000 2.518 178 H HA 0.143 4.699 4.556 0.000 0.000 0.289 178 H C 1.945 177.183 175.328 -0.149 0.000 1.051 178 H CA 1.593 57.608 56.048 -0.056 0.000 1.280 178 H CB 0.198 29.954 29.762 -0.011 0.000 1.380 178 H HN 0.514 nan 8.280 nan 0.000 0.566 179 R N -0.057 120.226 120.500 -0.362 0.000 2.170 179 R HA -0.129 4.211 4.340 0.000 0.000 0.242 179 R C 1.873 177.846 176.300 -0.544 0.000 1.145 179 R CA 0.975 56.718 56.100 -0.594 0.000 0.984 179 R CB -0.304 29.316 30.300 -1.134 0.000 0.869 179 R HN 0.409 nan 8.270 nan 0.000 0.455 180 I N 0.961 121.271 120.570 -0.432 0.000 2.335 180 I HA -0.219 3.951 4.170 0.000 0.000 0.251 180 I C 2.053 178.128 176.117 -0.070 0.000 1.129 180 I CA 1.170 62.358 61.300 -0.188 0.000 1.402 180 I CB -0.469 37.271 38.000 -0.432 0.000 1.069 180 I HN -0.099 nan 8.210 nan 0.000 0.424 181 V N 1.078 120.882 119.914 -0.184 0.000 2.233 181 V HA -0.323 3.797 4.120 0.000 0.000 0.247 181 V C 2.390 178.509 176.094 0.043 0.000 1.050 181 V CA 2.373 64.631 62.300 -0.070 0.000 1.010 181 V CB -0.939 30.723 31.823 -0.269 0.000 0.637 181 V HN 0.392 nan 8.190 nan 0.000 0.444 182 D N 0.065 120.445 120.400 -0.034 0.000 2.123 182 D HA -0.219 4.421 4.640 0.000 0.000 0.196 182 D C 1.724 178.080 176.300 0.093 0.000 0.992 182 D CA 1.678 55.695 54.000 0.027 0.000 0.833 182 D CB -0.187 40.615 40.800 0.003 0.000 0.954 182 D HN 0.444 nan 8.370 nan 0.000 0.455 183 D N -0.725 119.768 120.400 0.156 0.000 2.117 183 D HA -0.145 4.495 4.640 0.000 0.000 0.198 183 D C 1.754 178.283 176.300 0.380 0.000 0.982 183 D CA 0.504 54.676 54.000 0.287 0.000 0.828 183 D CB -0.590 40.434 40.800 0.373 0.000 0.967 183 D HN 0.286 nan 8.370 nan 0.000 0.464 184 F N 1.238 121.317 119.950 0.215 0.000 2.161 184 F HA -0.224 4.303 4.527 0.000 0.000 0.300 184 F C 2.407 178.144 175.800 -0.106 0.000 1.089 184 F CA 0.856 58.851 58.000 -0.007 0.000 1.282 184 F CB -0.391 38.644 39.000 0.058 0.000 1.010 184 F HN 0.020 nan 8.300 nan 0.000 0.485 185 C N 0.633 119.921 119.300 -0.022 0.000 2.446 185 C HA -0.127 4.333 4.460 0.000 0.000 0.277 185 C C 2.874 177.746 174.990 -0.197 0.000 1.275 185 C CA 1.243 60.180 59.018 -0.135 0.000 1.727 185 C CB -1.180 26.563 27.740 0.006 0.000 2.010 185 C HN 0.470 nan 8.230 nan 0.000 0.486 186 E N -0.532 119.621 120.200 -0.077 0.000 2.058 186 E HA -0.235 4.115 4.350 0.000 0.000 0.194 186 E C 1.759 178.299 176.600 -0.100 0.000 0.997 186 E CA 1.740 58.112 56.400 -0.047 0.000 0.801 186 E CB -0.833 28.889 29.700 0.037 0.000 0.746 186 E HN 0.923 nan 8.360 nan 0.000 0.450 187 Y N 1.038 121.139 120.300 -0.331 0.000 2.128 187 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 187 Y C 2.333 177.828 175.900 -0.676 0.000 1.154 187 Y CA 1.724 59.527 58.100 -0.495 0.000 1.149 187 Y CB -0.110 37.755 38.460 -0.991 0.000 0.976 187 Y HN 0.038 nan 8.280 nan 0.000 0.505 188 A N 0.453 122.561 122.820 -1.188 0.000 1.877 188 A HA -0.276 4.044 4.320 0.000 0.000 0.216 188 A C 2.192 178.761 177.584 -1.692 0.000 1.186 188 A CA 1.943 52.995 52.037 -1.642 0.000 0.620 188 A CB -1.034 17.118 19.000 -1.414 0.000 0.822 188 A HN 0.690 nan 8.150 nan 0.000 0.443 189 E N -1.464 118.220 120.200 -0.860 0.000 2.110 189 E HA -0.215 4.135 4.350 0.000 0.000 0.193 189 E C 1.755 178.116 176.600 -0.398 0.000 0.988 189 E CA 1.359 57.488 56.400 -0.452 0.000 0.804 189 E CB -0.243 29.430 29.700 -0.044 0.000 0.745 189 E HN 0.603 nan 8.360 nan 0.000 0.458 190 F N 0.913 120.608 119.950 -0.425 0.000 2.113 190 F HA -0.205 4.322 4.527 0.000 0.000 0.297 190 F C 2.244 177.862 175.800 -0.304 0.000 1.103 190 F CA 1.420 59.276 58.000 -0.239 0.000 1.248 190 F CB -0.623 38.300 39.000 -0.128 0.000 0.999 190 F HN 0.140 nan 8.300 nan 0.000 0.475 191 C N 0.430 119.349 119.300 -0.634 0.000 2.429 191 C HA -0.185 4.275 4.460 0.000 0.000 0.277 191 C C 2.687 177.364 174.990 -0.521 0.000 1.262 191 C CA 0.740 59.424 59.018 -0.555 0.000 1.733 191 C CB -1.724 25.718 27.740 -0.496 0.000 2.010 191 C HN 0.473 nan 8.230 nan 0.000 0.483 192 F N 0.023 119.452 119.950 -0.869 0.000 2.095 192 F HA -0.155 4.372 4.527 0.000 0.000 0.298 192 F C 2.330 177.701 175.800 -0.716 0.000 1.104 192 F CA 0.799 58.199 58.000 -1.000 0.000 1.232 192 F CB -1.533 36.434 39.000 -1.722 0.000 0.987 192 F HN 0.491 nan 8.300 nan 0.000 0.475 193 W N 1.595 122.499 121.300 -0.659 0.000 2.354 193 W HA -0.242 4.418 4.660 0.000 0.000 0.315 193 W C 2.166 178.488 176.519 -0.328 0.000 1.206 193 W CA 2.075 59.262 57.345 -0.264 0.000 1.290 193 W CB -0.577 28.796 29.460 -0.145 0.000 1.152 193 W HN 0.117 nan 8.180 nan 0.000 0.489 194 E N -0.150 119.685 120.200 -0.609 0.000 2.106 194 E HA -0.149 4.201 4.350 0.000 0.000 0.192 194 E C 1.734 177.872 176.600 -0.770 0.000 0.984 194 E CA 1.918 57.773 56.400 -0.908 0.000 0.806 194 E CB -0.730 27.969 29.700 -1.668 0.000 0.750 194 E HN 0.226 nan 8.360 nan 0.000 0.458 195 F N -2.111 117.779 119.950 -0.100 0.000 2.740 195 F HA 0.397 4.924 4.527 0.000 0.000 0.304 195 F C 2.022 177.909 175.800 0.145 0.000 1.098 195 F CA 0.310 58.315 58.000 0.008 0.000 1.258 195 F CB -0.451 38.569 39.000 0.033 0.000 1.061 195 F HN 0.070 nan 8.300 nan 0.000 0.598 196 G N 0.052 109.095 108.800 0.406 0.000 2.498 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 196 G C 1.073 176.136 174.900 0.272 0.000 1.119 196 G CA 0.939 46.351 45.100 0.520 0.000 0.766 196 G HN 0.162 nan 8.290 nan 0.000 0.552 197 D N 0.011 120.490 120.400 0.132 0.000 2.378 197 D HA 0.027 4.667 4.640 0.000 0.000 0.222 197 D C 1.904 178.247 176.300 0.072 0.000 0.980 197 D CA 0.808 54.849 54.000 0.069 0.000 0.907 197 D CB 0.153 40.948 40.800 -0.009 0.000 0.899 197 D HN 0.353 nan 8.370 nan 0.000 0.527 198 K N -0.395 120.062 120.400 0.096 0.000 2.520 198 K HA 0.187 4.507 4.320 0.000 0.000 0.206 198 K C -0.035 176.573 176.600 0.013 0.000 1.122 198 K CA -0.217 56.104 56.287 0.056 0.000 1.045 198 K CB 1.529 34.070 32.500 0.069 0.000 0.932 198 K HN 0.077 nan 8.250 nan 0.000 0.571 199 I N -1.761 118.806 120.570 -0.005 0.000 2.465 199 I HA 0.333 4.503 4.170 0.000 0.000 0.291 199 I C 0.274 176.295 176.117 -0.160 0.000 1.014 199 I CA -0.333 60.866 61.300 -0.168 0.000 1.093 199 I CB 1.584 39.296 38.000 -0.479 0.000 1.267 199 I HN -0.237 nan 8.210 nan 0.000 0.431 200 K N 4.558 124.846 120.400 -0.186 0.000 2.353 200 K HA 0.233 4.553 4.320 0.000 0.000 0.195 200 K C -0.906 175.351 176.600 -0.571 0.000 1.031 200 K CA 0.518 56.630 56.287 -0.291 0.000 1.079 200 K CB -0.060 32.245 32.500 -0.326 0.000 0.857 200 K HN 0.681 nan 8.250 nan 0.000 0.535 201 Y N -0.356 119.773 120.300 -0.284 0.000 2.322 201 Y HA 0.279 4.829 4.550 0.000 0.000 0.324 201 Y C -0.931 174.741 175.900 -0.380 0.000 1.027 201 Y CA -1.060 56.885 58.100 -0.258 0.000 1.179 201 Y CB 0.990 39.242 38.460 -0.346 0.000 1.136 201 Y HN -0.105 nan 8.280 nan 0.000 0.449 202 W N 2.058 123.353 121.300 -0.008 0.000 2.573 202 W HA 0.659 5.319 4.660 0.000 0.000 0.326 202 W C -0.436 176.105 176.519 0.036 0.000 1.049 202 W CA -0.597 56.696 57.345 -0.086 0.000 1.220 202 W CB 2.185 31.475 29.460 -0.282 0.000 1.373 202 W HN 0.236 nan 8.180 nan 0.000 0.507 203 T N 1.173 115.884 114.554 0.261 0.000 2.823 203 T HA 0.186 4.536 4.350 0.000 0.000 0.279 203 T C 1.141 175.951 174.700 0.184 0.000 0.998 203 T CA -0.405 61.810 62.100 0.191 0.000 0.994 203 T CB 1.610 70.545 68.868 0.111 0.000 0.960 203 T HN 0.557 nan 8.240 nan 0.000 0.448 204 T N 0.685 115.374 114.554 0.225 0.000 2.684 204 T HA 0.183 4.533 4.350 0.000 0.000 0.253 204 T C 0.279 175.036 174.700 0.095 0.000 1.057 204 T CA 0.675 62.945 62.100 0.283 0.000 1.162 204 T CB -0.305 68.933 68.868 0.617 0.000 0.868 204 T HN 0.384 nan 8.240 nan 0.000 0.409 205 F N 1.732 121.785 119.950 0.171 0.000 2.532 205 F HA 0.578 5.105 4.527 0.000 0.000 0.321 205 F C -0.019 175.765 175.800 -0.026 0.000 1.089 205 F CA -1.447 56.614 58.000 0.102 0.000 0.926 205 F CB 1.713 40.678 39.000 -0.057 0.000 1.168 205 F HN 0.178 nan 8.300 nan 0.000 0.459 206 N N 1.408 120.151 118.700 0.071 0.000 2.421 206 N HA 0.214 4.954 4.740 0.000 0.000 0.285 206 N C -0.992 174.523 175.510 0.009 0.000 1.027 206 N CA -0.185 52.770 53.050 -0.158 0.000 0.918 206 N CB 0.603 38.716 38.487 -0.624 0.000 1.152 206 N HN 0.650 nan 8.380 nan 0.000 0.485 207 E N 1.621 121.803 120.200 -0.030 0.000 2.197 207 E HA -0.169 4.181 4.350 0.000 0.000 0.184 207 E C -1.745 174.879 176.600 0.039 0.000 1.439 207 E CA -0.017 56.411 56.400 0.047 0.000 0.688 207 E CB -0.492 29.361 29.700 0.254 0.000 1.090 207 E HN 0.674 nan 8.360 nan 0.000 0.341 208 P HA -0.235 nan 4.420 nan 0.000 0.219 208 P C 1.265 178.404 177.300 -0.269 0.000 1.146 208 P CA 1.386 64.274 63.100 -0.355 0.000 0.808 208 P CB -0.057 31.174 31.700 -0.782 0.000 0.779 209 H N 0.397 119.207 119.070 -0.434 0.000 2.321 209 H HA -0.074 4.482 4.556 0.000 0.000 0.300 209 H C 1.326 176.630 175.328 -0.040 0.000 1.087 209 H CA 2.236 58.292 56.048 0.014 0.000 1.319 209 H CB -0.511 29.368 29.762 0.195 0.000 1.379 209 H HN 0.003 nan 8.280 nan 0.000 0.501 210 T N 0.973 115.481 114.554 -0.077 0.000 2.777 210 T HA -0.138 4.212 4.350 0.000 0.000 0.266 210 T C 1.762 176.157 174.700 -0.509 0.000 1.040 210 T CA 1.229 63.158 62.100 -0.284 0.000 1.141 210 T CB -0.622 68.161 68.868 -0.141 0.000 0.868 210 T HN 0.261 nan 8.240 nan 0.000 0.444 211 F N 2.245 121.828 119.950 -0.611 0.000 2.069 211 F HA -0.047 4.480 4.527 0.000 0.000 0.298 211 F C 2.471 178.084 175.800 -0.312 0.000 1.113 211 F CA 1.275 58.913 58.000 -0.603 0.000 1.214 211 F CB -0.642 38.106 39.000 -0.419 0.000 0.978 211 F HN 0.138 nan 8.300 nan 0.000 0.474 212 A N -0.658 122.028 122.820 -0.224 0.000 1.969 212 A HA -0.044 4.276 4.320 0.000 0.000 0.218 212 A C 2.224 179.641 177.584 -0.277 0.000 1.169 212 A CA 1.758 53.662 52.037 -0.222 0.000 0.635 212 A CB -1.154 17.684 19.000 -0.269 0.000 0.810 212 A HN 0.292 nan 8.150 nan 0.000 0.445 213 V N 0.396 120.048 119.914 -0.435 0.000 2.331 213 V HA -0.196 3.924 4.120 0.000 0.000 0.242 213 V C 2.081 177.914 176.094 -0.436 0.000 1.034 213 V CA 1.958 63.973 62.300 -0.475 0.000 1.027 213 V CB -1.002 30.443 31.823 -0.630 0.000 0.667 213 V HN 0.607 nan 8.190 nan 0.000 0.457 214 N N 0.373 118.730 118.700 -0.571 0.000 2.244 214 N HA -0.112 4.628 4.740 0.000 0.000 0.183 214 N C 1.796 176.963 175.510 -0.572 0.000 1.016 214 N CA 1.147 53.789 53.050 -0.680 0.000 0.866 214 N CB -0.183 37.566 38.487 -1.230 0.000 0.980 214 N HN 0.531 nan 8.380 nan 0.000 0.430 215 G N -0.864 107.563 108.800 -0.623 0.000 2.492 215 G HA2 -0.101 3.860 3.960 0.000 0.000 0.214 215 G HA3 -0.101 3.860 3.960 0.000 0.000 0.214 215 G C 0.647 175.008 174.900 -0.898 0.000 1.147 215 G CA 0.387 44.991 45.100 -0.827 0.000 0.809 215 G HN 0.338 nan 8.290 nan 0.000 0.533 216 Y N -1.063 118.997 120.300 -0.400 0.000 2.563 216 Y HA 0.536 5.086 4.550 0.000 0.000 0.250 216 Y C 2.090 177.858 175.900 -0.221 0.000 1.126 216 Y CA 0.125 58.060 58.100 -0.276 0.000 1.231 216 Y CB 0.819 39.132 38.460 -0.244 0.000 1.288 216 Y HN 0.227 nan 8.280 nan 0.000 0.537 217 A N -0.484 122.255 122.820 -0.135 0.000 1.988 217 A HA 0.253 4.573 4.320 0.000 0.000 0.201 217 A C 1.454 178.969 177.584 -0.115 0.000 1.410 217 A CA 0.415 52.389 52.037 -0.104 0.000 0.832 217 A CB -0.287 18.656 19.000 -0.095 0.000 0.981 217 A HN 0.290 nan 8.150 nan 0.000 0.492 218 L N -0.862 120.255 121.223 -0.176 0.000 2.463 218 L HA 0.279 4.619 4.340 0.000 0.000 0.219 218 L C 1.605 178.384 176.870 -0.151 0.000 1.088 218 L CA 0.617 55.362 54.840 -0.158 0.000 0.849 218 L CB -0.038 41.904 42.059 -0.195 0.000 1.012 218 L HN 0.546 nan 8.230 nan 0.000 0.468 219 G N 0.868 109.544 108.800 -0.205 0.000 2.198 219 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 219 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 219 G C 0.645 175.483 174.900 -0.104 0.000 1.025 219 G CA 0.702 45.694 45.100 -0.181 0.000 0.769 219 G HN 0.477 nan 8.290 nan 0.000 0.507 220 E N -1.602 118.502 120.200 -0.159 0.000 2.276 220 E HA 0.264 4.614 4.350 0.000 0.000 0.193 220 E C 0.336 177.049 176.600 0.189 0.000 0.983 220 E CA 0.201 56.596 56.400 -0.008 0.000 0.861 220 E CB 0.253 29.855 29.700 -0.164 0.000 0.817 220 E HN 0.390 nan 8.360 nan 0.000 0.485 221 F N 0.073 119.720 119.950 -0.506 0.000 2.598 221 F HA 0.527 5.054 4.527 0.000 0.000 0.327 221 F C 0.265 175.130 175.800 -1.558 0.000 1.057 221 F CA -2.367 55.142 58.000 -0.818 0.000 0.957 221 F CB 0.653 39.361 39.000 -0.488 0.000 1.278 221 F HN -0.233 nan 8.300 nan 0.000 0.484 222 A N 2.922 124.507 122.820 -2.058 0.000 2.561 222 A HA 0.288 4.608 4.320 0.000 0.000 0.234 222 A C -1.829 175.143 177.584 -1.020 0.000 1.055 222 A CA -0.618 50.387 52.037 -1.720 0.000 0.756 222 A CB -0.622 17.400 19.000 -1.630 0.000 0.986 222 A HN 0.494 nan 8.150 nan 0.000 0.505 223 P HA 0.142 nan 4.420 nan 0.000 0.255 223 P C 0.676 177.682 177.300 -0.491 0.000 1.357 223 P CA 0.891 63.636 63.100 -0.592 0.000 0.839 223 P CB -0.108 31.370 31.700 -0.370 0.000 1.356 224 G N 0.628 109.035 108.800 -0.655 0.000 2.225 224 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 224 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 224 G C -0.093 174.681 174.900 -0.210 0.000 1.060 224 G CA -0.455 44.486 45.100 -0.265 0.000 0.833 224 G HN 0.369 nan 8.290 nan 0.000 0.498 225 R N -1.115 119.166 120.500 -0.364 0.000 2.598 225 R HA 0.651 4.991 4.340 0.000 0.000 0.279 225 R C 1.338 177.527 176.300 -0.185 0.000 0.984 225 R CA 0.067 56.020 56.100 -0.244 0.000 0.999 225 R CB 1.574 31.720 30.300 -0.257 0.000 1.114 225 R HN 1.131 nan 8.270 nan 0.000 0.493 226 G N 0.629 109.373 108.800 -0.093 0.000 2.254 226 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 226 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 226 G C 0.438 175.305 174.900 -0.055 0.000 1.003 226 G CA -0.260 44.804 45.100 -0.060 0.000 0.622 226 G HN 0.868 nan 8.290 nan 0.000 0.507 227 G N -0.157 108.604 108.800 -0.065 0.000 2.543 227 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 227 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 227 G C -0.008 174.872 174.900 -0.033 0.000 1.310 227 G CA -0.239 44.831 45.100 -0.049 0.000 1.025 227 G HN 0.325 nan 8.290 nan 0.000 0.502 228 K N -0.064 120.320 120.400 -0.027 0.000 2.447 228 K HA 0.282 4.603 4.320 0.000 0.000 0.281 228 K C 1.228 177.817 176.600 -0.018 0.000 1.031 228 K CA 1.268 57.543 56.287 -0.020 0.000 1.019 228 K CB 0.447 32.937 32.500 -0.017 0.000 0.918 228 K HN 1.024 nan 8.250 nan 0.000 0.476 229 G N 3.361 112.151 108.800 -0.017 0.000 2.199 229 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 229 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 229 G C -0.001 174.888 174.900 -0.018 0.000 0.982 229 G CA 0.243 45.334 45.100 -0.016 0.000 0.632 229 G HN 0.664 nan 8.290 nan 0.000 0.529 230 D N -0.170 120.217 120.400 -0.023 0.000 2.466 230 D HA 0.438 5.078 4.640 0.000 0.000 0.262 230 D C 1.188 177.473 176.300 -0.025 0.000 1.177 230 D CA -0.549 53.434 54.000 -0.028 0.000 1.035 230 D CB 0.579 41.354 40.800 -0.043 0.000 1.105 230 D HN 0.116 nan 8.370 nan 0.000 0.551 231 E N -0.215 119.968 120.200 -0.030 0.000 2.250 231 E HA 0.057 4.407 4.350 0.000 0.000 0.192 231 E C 1.150 177.747 176.600 -0.005 0.000 0.986 231 E CA 0.149 56.538 56.400 -0.018 0.000 0.849 231 E CB 0.388 30.077 29.700 -0.019 0.000 0.797 231 E HN 0.489 nan 8.360 nan 0.000 0.482 232 G N 0.514 109.311 108.800 -0.006 0.000 2.928 232 G HA2 0.054 4.014 3.960 0.000 0.000 0.163 232 G HA3 0.054 4.014 3.960 0.000 0.000 0.163 232 G C -0.534 174.379 174.900 0.022 0.000 1.573 232 G CA -0.119 44.996 45.100 0.024 0.000 1.084 232 G HN 0.016 nan 8.290 nan 0.000 0.569 233 D N -0.769 119.653 120.400 0.035 0.000 2.616 233 D HA 0.273 4.913 4.640 0.000 0.000 0.238 233 D C -1.990 174.330 176.300 0.033 0.000 1.354 233 D CA -1.448 52.570 54.000 0.029 0.000 0.970 233 D CB 2.294 43.114 40.800 0.033 0.000 1.369 233 D HN 0.006 nan 8.370 nan 0.000 0.585 234 P HA 0.039 nan 4.420 nan 0.000 0.233 234 P C 0.862 178.184 177.300 0.036 0.000 1.167 234 P CA 0.278 63.386 63.100 0.012 0.000 0.770 234 P CB 0.447 32.147 31.700 0.000 0.000 0.837 235 A N -0.708 122.152 122.820 0.066 0.000 2.081 235 A HA 0.066 4.386 4.320 0.000 0.000 0.214 235 A C 2.068 179.778 177.584 0.208 0.000 1.158 235 A CA 0.747 52.864 52.037 0.134 0.000 0.724 235 A CB -0.542 18.514 19.000 0.092 0.000 0.826 235 A HN 0.047 nan 8.150 nan 0.000 0.463 236 I N -1.174 119.474 120.570 0.131 0.000 3.366 236 I HA 0.023 4.193 4.170 0.000 0.000 0.267 236 I C 1.979 178.156 176.117 0.100 0.000 1.149 236 I CA 0.655 62.038 61.300 0.138 0.000 1.436 236 I CB -1.170 36.871 38.000 0.070 0.000 1.379 236 I HN 0.340 nan 8.210 nan 0.000 0.460 237 E N 1.371 121.592 120.200 0.034 0.000 2.106 237 E HA -0.134 4.216 4.350 0.000 0.000 0.192 237 E C -0.743 175.764 176.600 -0.155 0.000 0.984 237 E CA 1.015 57.395 56.400 -0.034 0.000 0.806 237 E CB -0.985 28.749 29.700 0.056 0.000 0.750 237 E HN 0.382 nan 8.360 nan 0.000 0.458 238 P HA -0.176 nan 4.420 nan 0.000 0.215 238 P C 0.843 178.062 177.300 -0.136 0.000 1.153 238 P CA 1.304 64.256 63.100 -0.247 0.000 0.853 238 P CB -0.118 31.331 31.700 -0.418 0.000 0.788 239 Y N -1.423 118.958 120.300 0.136 0.000 2.263 239 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 239 Y C 2.410 178.319 175.900 0.016 0.000 1.130 239 Y CA 0.527 58.723 58.100 0.160 0.000 1.179 239 Y CB -1.568 36.914 38.460 0.037 0.000 0.998 239 Y HN -0.251 nan 8.280 nan 0.000 0.532 240 V N -0.942 119.030 119.914 0.096 0.000 2.343 240 V HA -0.245 3.875 4.120 0.000 0.000 0.247 240 V C 2.252 178.351 176.094 0.008 0.000 1.051 240 V CA 1.480 63.799 62.300 0.032 0.000 1.036 240 V CB -0.735 31.087 31.823 -0.003 0.000 0.654 240 V HN 0.235 nan 8.190 nan 0.000 0.451 241 V N 0.437 120.268 119.914 -0.139 0.000 2.261 241 V HA -0.280 3.840 4.120 0.000 0.000 0.246 241 V C 2.833 178.826 176.094 -0.168 0.000 1.047 241 V CA 2.765 64.939 62.300 -0.210 0.000 1.015 241 V CB -0.925 30.559 31.823 -0.565 0.000 0.642 241 V HN 0.801 nan 8.190 nan 0.000 0.446 242 T N -2.087 112.306 114.554 -0.269 0.000 2.951 242 T HA -0.246 4.104 4.350 0.000 0.000 0.268 242 T C 1.809 176.404 174.700 -0.176 0.000 1.073 242 T CA 1.719 63.576 62.100 -0.406 0.000 1.134 242 T CB -0.462 67.741 68.868 -1.108 0.000 0.884 242 T HN 0.631 nan 8.240 nan 0.000 0.479 243 H N 1.698 120.721 119.070 -0.078 0.000 2.352 243 H HA 0.015 4.571 4.556 0.000 0.000 0.299 243 H C 2.232 177.618 175.328 0.097 0.000 1.097 243 H CA 2.165 58.251 56.048 0.063 0.000 1.311 243 H CB -0.195 29.585 29.762 0.030 0.000 1.377 243 H HN 0.330 nan 8.280 nan 0.000 0.504 244 N N -0.099 118.698 118.700 0.163 0.000 2.270 244 N HA -0.078 4.662 4.740 0.000 0.000 0.181 244 N C 2.043 177.619 175.510 0.110 0.000 1.016 244 N CA 0.994 54.150 53.050 0.177 0.000 0.870 244 N CB -0.006 38.630 38.487 0.248 0.000 0.979 244 N HN 0.427 nan 8.380 nan 0.000 0.431 245 I N 1.033 121.539 120.570 -0.106 0.000 2.179 245 I HA -0.240 3.930 4.170 0.000 0.000 0.242 245 I C 2.049 177.921 176.117 -0.408 0.000 1.088 245 I CA 0.887 61.842 61.300 -0.575 0.000 1.357 245 I CB -0.174 37.211 38.000 -1.025 0.000 1.051 245 I HN 0.047 nan 8.210 nan 0.000 0.409 246 L N -0.369 120.734 121.223 -0.200 0.000 2.046 246 L HA -0.238 4.102 4.340 0.000 0.000 0.208 246 L C 2.424 179.314 176.870 0.033 0.000 1.077 246 L CA 0.917 55.718 54.840 -0.066 0.000 0.747 246 L CB -0.432 41.610 42.059 -0.028 0.000 0.896 246 L HN 0.258 nan 8.230 nan 0.000 0.432 247 L N -0.452 120.799 121.223 0.046 0.000 2.156 247 L HA -0.074 4.266 4.340 0.000 0.000 0.208 247 L C 2.636 179.584 176.870 0.130 0.000 1.095 247 L CA 1.846 56.744 54.840 0.097 0.000 0.770 247 L CB -1.262 40.892 42.059 0.158 0.000 0.914 247 L HN 0.154 nan 8.230 nan 0.000 0.439 248 A N -1.448 121.462 122.820 0.150 0.000 1.897 248 A HA -0.245 4.075 4.320 0.000 0.000 0.215 248 A C 2.259 180.090 177.584 0.412 0.000 1.181 248 A CA 1.428 53.626 52.037 0.267 0.000 0.620 248 A CB -0.814 18.317 19.000 0.217 0.000 0.821 248 A HN 0.562 nan 8.150 nan 0.000 0.443 249 H N 0.215 119.455 119.070 0.284 0.000 2.319 249 H HA -0.165 4.391 4.556 0.000 0.000 0.297 249 H C 2.059 177.531 175.328 0.239 0.000 1.097 249 H CA 2.366 58.627 56.048 0.355 0.000 1.285 249 H CB -0.066 29.788 29.762 0.153 0.000 1.368 249 H HN 0.368 nan 8.280 nan 0.000 0.495 250 K N 0.092 120.513 120.400 0.035 0.000 2.032 250 K HA -0.142 4.178 4.320 0.000 0.000 0.209 250 K C 2.332 178.925 176.600 -0.012 0.000 1.048 250 K CA 1.175 57.438 56.287 -0.039 0.000 0.927 250 K CB -0.451 32.059 32.500 0.016 0.000 0.712 250 K HN 0.417 nan 8.250 nan 0.000 0.441 251 A N 1.020 123.884 122.820 0.072 0.000 1.908 251 A HA -0.126 4.194 4.320 0.000 0.000 0.218 251 A C 2.312 179.944 177.584 0.079 0.000 1.181 251 A CA 2.046 54.134 52.037 0.084 0.000 0.627 251 A CB -0.638 18.431 19.000 0.115 0.000 0.818 251 A HN 0.472 nan 8.150 nan 0.000 0.445 252 A N -0.799 122.083 122.820 0.105 0.000 1.930 252 A HA 0.057 4.377 4.320 0.000 0.000 0.217 252 A C 2.222 179.866 177.584 0.101 0.000 1.175 252 A CA 1.651 53.737 52.037 0.083 0.000 0.627 252 A CB -0.763 18.283 19.000 0.076 0.000 0.815 252 A HN 0.355 nan 8.150 nan 0.000 0.443 253 V N 0.122 120.011 119.914 -0.041 0.000 2.358 253 V HA -0.246 3.874 4.120 0.000 0.000 0.246 253 V C 2.410 178.513 176.094 0.016 0.000 1.047 253 V CA 2.240 64.502 62.300 -0.064 0.000 1.035 253 V CB -0.769 30.924 31.823 -0.216 0.000 0.658 253 V HN 0.645 nan 8.190 nan 0.000 0.452 254 E N -0.490 119.716 120.200 0.011 0.000 2.051 254 E HA -0.244 4.106 4.350 0.000 0.000 0.192 254 E C 2.325 178.954 176.600 0.047 0.000 0.991 254 E CA 1.168 57.579 56.400 0.020 0.000 0.799 254 E CB -0.175 29.534 29.700 0.014 0.000 0.748 254 E HN 0.421 nan 8.360 nan 0.000 0.449 255 E N 0.506 120.768 120.200 0.104 0.000 2.065 255 E HA -0.224 4.126 4.350 0.000 0.000 0.201 255 E C 1.823 178.552 176.600 0.215 0.000 1.016 255 E CA 1.238 57.752 56.400 0.191 0.000 0.818 255 E CB -0.485 29.390 29.700 0.291 0.000 0.749 255 E HN 0.329 nan 8.360 nan 0.000 0.453 256 Y N 1.495 121.773 120.300 -0.036 0.000 2.089 256 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 256 Y C 2.460 178.279 175.900 -0.136 0.000 1.139 256 Y CA 2.148 60.045 58.100 -0.339 0.000 1.123 256 Y CB -0.176 37.833 38.460 -0.752 0.000 0.980 256 Y HN -0.025 nan 8.280 nan 0.000 0.493 257 R N -0.017 120.456 120.500 -0.044 0.000 2.096 257 R HA -0.207 4.133 4.340 0.000 0.000 0.240 257 R C 1.729 177.945 176.300 -0.140 0.000 1.139 257 R CA 1.709 57.758 56.100 -0.085 0.000 0.952 257 R CB -0.776 29.515 30.300 -0.015 0.000 0.854 257 R HN 0.432 nan 8.270 nan 0.000 0.436 258 N N 0.397 119.034 118.700 -0.104 0.000 2.300 258 N HA -0.070 4.670 4.740 0.000 0.000 0.179 258 N C 1.150 176.546 175.510 -0.191 0.000 1.016 258 N CA 1.176 54.157 53.050 -0.116 0.000 0.876 258 N CB 0.121 38.565 38.487 -0.073 0.000 0.979 258 N HN 0.296 nan 8.380 nan 0.000 0.432 259 K N -1.810 118.432 120.400 -0.264 0.000 2.450 259 K HA 0.267 4.587 4.320 0.000 0.000 0.206 259 K C 0.272 176.346 176.600 -0.877 0.000 1.148 259 K CA 0.061 56.040 56.287 -0.514 0.000 1.014 259 K CB 0.835 33.008 32.500 -0.544 0.000 0.966 259 K HN 0.027 nan 8.250 nan 0.000 0.566 260 F N -0.050 119.640 119.950 -0.433 0.000 2.671 260 F HA 0.128 4.655 4.527 0.000 0.000 0.303 260 F C 2.274 177.611 175.800 -0.772 0.000 0.935 260 F CA -0.324 57.327 58.000 -0.583 0.000 1.136 260 F CB 0.189 38.786 39.000 -0.671 0.000 0.929 260 F HN -0.162 nan 8.300 nan 0.000 0.659 261 Q N 1.898 121.157 119.800 -0.902 0.000 2.077 261 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 261 Q C 2.305 178.171 176.000 -0.225 0.000 0.989 261 Q CA 2.474 57.922 55.803 -0.592 0.000 0.853 261 Q CB -0.111 28.419 28.738 -0.345 0.000 0.907 261 Q HN 0.327 nan 8.270 nan 0.000 0.418 262 K N -0.487 119.796 120.400 -0.195 0.000 2.057 262 K HA -0.176 4.144 4.320 0.000 0.000 0.207 262 K C 1.979 178.525 176.600 -0.090 0.000 1.049 262 K CA 1.620 57.837 56.287 -0.116 0.000 0.931 262 K CB -0.270 32.163 32.500 -0.111 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.440 263 C N 1.043 120.279 119.300 -0.107 0.000 2.462 263 C HA -0.030 4.430 4.460 0.000 0.000 0.278 263 C C 2.577 177.553 174.990 -0.023 0.000 1.253 263 C CA 0.729 59.710 59.018 -0.062 0.000 1.713 263 C CB -0.689 27.014 27.740 -0.062 0.000 2.049 263 C HN 0.577 nan 8.230 nan 0.000 0.477 264 Q N -0.329 119.466 119.800 -0.008 0.000 2.402 264 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 264 Q C 0.134 176.174 176.000 0.067 0.000 0.919 264 Q CA 0.188 56.029 55.803 0.064 0.000 0.923 264 Q CB 0.081 28.918 28.738 0.165 0.000 1.048 264 Q HN 0.630 nan 8.270 nan 0.000 0.515 265 E N -0.458 119.762 120.200 0.034 0.000 2.513 265 E HA -0.192 4.158 4.350 0.000 0.000 0.257 265 E C 0.058 176.680 176.600 0.036 0.000 1.098 265 E CA 0.181 56.596 56.400 0.025 0.000 0.752 265 E CB -1.469 28.233 29.700 0.004 0.000 1.324 265 E HN 0.500 nan 8.360 nan 0.000 0.403 266 G N -0.027 108.861 108.800 0.146 0.000 2.938 266 G HA2 0.654 4.614 3.960 0.000 0.000 0.258 266 G HA3 0.654 4.614 3.960 0.000 0.000 0.258 266 G C -0.679 174.322 174.900 0.168 0.000 1.356 266 G CA -0.476 44.677 45.100 0.089 0.000 1.052 266 G HN 0.036 nan 8.290 nan 0.000 0.550 267 E N -1.552 118.669 120.200 0.036 0.000 2.356 267 E HA 0.485 4.835 4.350 0.000 0.000 0.275 267 E C -1.170 175.496 176.600 0.111 0.000 0.904 267 E CA -0.513 55.977 56.400 0.150 0.000 0.757 267 E CB 2.546 32.399 29.700 0.256 0.000 1.232 267 E HN 0.456 nan 8.360 nan 0.000 0.442 268 I N 0.500 121.071 120.570 0.001 0.000 2.441 268 I HA 0.836 5.006 4.170 0.000 0.000 0.295 268 I C 0.547 176.505 176.117 -0.266 0.000 0.994 268 I CA -0.437 60.814 61.300 -0.081 0.000 1.144 268 I CB 1.883 39.757 38.000 -0.211 0.000 1.314 268 I HN 0.486 nan 8.210 nan 0.000 0.445 269 G N 4.303 112.708 108.800 -0.657 0.000 3.135 269 G HA2 0.827 4.787 3.960 0.000 0.000 0.278 269 G HA3 0.827 4.787 3.960 0.000 0.000 0.278 269 G C -1.608 173.115 174.900 -0.296 0.000 1.302 269 G CA -0.704 43.830 45.100 -0.944 0.000 0.880 269 G HN 0.686 nan 8.290 nan 0.000 0.574 270 I N -0.636 119.765 120.570 -0.282 0.000 2.934 270 I HA 0.695 4.865 4.170 0.000 0.000 0.306 270 I C -1.040 175.014 176.117 -0.103 0.000 1.110 270 I CA -1.304 59.915 61.300 -0.134 0.000 1.019 270 I CB 2.458 40.254 38.000 -0.340 0.000 1.227 270 I HN 0.543 nan 8.210 nan 0.000 0.434 271 V N 6.535 126.409 119.914 -0.066 0.000 2.448 271 V HA 0.633 4.753 4.120 0.000 0.000 0.295 271 V C -1.227 174.795 176.094 -0.119 0.000 1.025 271 V CA -0.351 61.917 62.300 -0.053 0.000 0.859 271 V CB 1.412 33.214 31.823 -0.036 0.000 0.988 271 V HN 0.653 nan 8.190 nan 0.000 0.431 272 L N 5.774 126.941 121.223 -0.092 0.000 2.334 272 L HA 0.689 5.029 4.340 0.000 0.000 0.270 272 L C -0.196 176.669 176.870 -0.007 0.000 1.018 272 L CA -0.810 53.959 54.840 -0.119 0.000 0.811 272 L CB 2.077 44.068 42.059 -0.113 0.000 1.271 272 L HN 0.929 nan 8.230 nan 0.000 0.443 273 N N 0.261 118.973 118.700 0.019 0.000 2.292 273 N HA 0.552 5.292 4.740 0.000 0.000 0.303 273 N C -1.352 174.237 175.510 0.130 0.000 1.140 273 N CA -0.461 52.662 53.050 0.121 0.000 0.788 273 N CB 2.363 40.951 38.487 0.169 0.000 1.361 273 N HN 0.508 nan 8.380 nan 0.000 0.489 274 S N 0.344 116.170 115.700 0.211 0.000 2.550 274 S HA 0.481 4.951 4.470 0.000 0.000 0.270 274 S C -0.857 173.910 174.600 0.278 0.000 1.145 274 S CA -0.719 57.602 58.200 0.202 0.000 0.852 274 S CB 1.121 64.448 63.200 0.212 0.000 1.119 274 S HN 0.565 nan 8.310 nan 0.000 0.465 275 M N 3.007 122.738 119.600 0.219 0.000 2.228 275 M HA 0.272 4.752 4.480 0.000 0.000 0.326 275 M C -0.056 176.416 176.300 0.286 0.000 1.122 275 M CA -0.202 55.217 55.300 0.199 0.000 1.161 275 M CB 0.568 33.238 32.600 0.117 0.000 1.437 275 M HN 0.679 nan 8.290 nan 0.000 0.465 276 W N 3.988 125.436 121.300 0.247 0.000 2.218 276 W HA 0.256 4.916 4.660 0.000 0.000 0.326 276 W C -1.638 174.905 176.519 0.039 0.000 1.276 276 W CA -0.630 56.804 57.345 0.149 0.000 1.210 276 W CB 0.853 30.405 29.460 0.155 0.000 1.143 276 W HN 0.457 nan 8.180 nan 0.000 0.563 277 M N 5.625 124.422 119.600 -1.339 0.000 2.072 277 M HA 0.178 4.658 4.480 0.000 0.000 0.331 277 M C -0.404 175.283 176.300 -1.022 0.000 1.004 277 M CA -0.453 54.288 55.300 -0.932 0.000 0.952 277 M CB 1.053 33.268 32.600 -0.641 0.000 1.511 277 M HN 0.326 nan 8.290 nan 0.000 0.422 278 E N 4.714 124.723 120.200 -0.318 0.000 2.174 278 E HA 0.458 4.808 4.350 0.000 0.000 0.282 278 E C -2.378 174.334 176.600 0.186 0.000 0.992 278 E CA -1.822 54.694 56.400 0.195 0.000 0.803 278 E CB 1.564 31.580 29.700 0.526 0.000 1.090 278 E HN 0.266 nan 8.360 nan 0.000 0.396 279 P HA -0.022 nan 4.420 nan 0.000 0.267 279 P C 0.757 178.151 177.300 0.156 0.000 1.205 279 P CA -0.066 63.102 63.100 0.113 0.000 0.765 279 P CB 0.615 32.369 31.700 0.090 0.000 0.828 280 L N 3.981 125.252 121.223 0.081 0.000 2.005 280 L HA -0.067 4.273 4.340 0.000 0.000 0.207 280 L C 1.011 177.824 176.870 -0.095 0.000 1.072 280 L CA 2.010 56.824 54.840 -0.044 0.000 0.744 280 L CB -0.632 41.390 42.059 -0.061 0.000 0.895 280 L HN 0.467 nan 8.230 nan 0.000 0.433 281 S N -2.118 113.555 115.700 -0.044 0.000 2.748 281 S HA 0.294 4.764 4.470 0.000 0.000 0.299 281 S C 0.263 174.866 174.600 0.004 0.000 1.119 281 S CA -0.101 58.080 58.200 -0.031 0.000 0.997 281 S CB 0.960 64.139 63.200 -0.035 0.000 1.223 281 S HN 0.243 nan 8.310 nan 0.000 0.541 282 D N -0.193 120.210 120.400 0.006 0.000 2.363 282 D HA 0.297 4.937 4.640 0.000 0.000 0.214 282 D C -0.126 176.184 176.300 0.016 0.000 1.093 282 D CA -0.010 54.002 54.000 0.020 0.000 0.837 282 D CB 0.244 41.056 40.800 0.021 0.000 0.948 282 D HN 0.301 nan 8.370 nan 0.000 0.507 283 V N 1.399 121.316 119.914 0.006 0.000 2.999 283 V HA -0.097 4.023 4.120 0.000 0.000 0.307 283 V C 1.641 177.740 176.094 0.007 0.000 1.084 283 V CA 0.049 62.351 62.300 0.003 0.000 1.155 283 V CB 1.196 33.016 31.823 -0.006 0.000 0.975 283 V HN 0.047 nan 8.190 nan 0.000 0.490 284 Q N 3.242 123.046 119.800 0.007 0.000 2.062 284 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 284 Q C 2.215 178.218 176.000 0.004 0.000 0.996 284 Q CA 2.494 58.303 55.803 0.010 0.000 0.859 284 Q CB -0.961 27.782 28.738 0.008 0.000 0.920 284 Q HN 0.946 nan 8.270 nan 0.000 0.415 285 A N 0.508 123.325 122.820 -0.004 0.000 1.940 285 A HA -0.276 4.044 4.320 0.000 0.000 0.221 285 A C 1.788 179.362 177.584 -0.017 0.000 1.190 285 A CA 2.310 54.339 52.037 -0.013 0.000 0.647 285 A CB -0.861 18.127 19.000 -0.019 0.000 0.821 285 A HN 0.467 nan 8.150 nan 0.000 0.457 286 D N -1.018 119.376 120.400 -0.011 0.000 2.194 286 D HA 0.036 4.676 4.640 0.000 0.000 0.204 286 D C 1.692 177.989 176.300 -0.004 0.000 0.964 286 D CA 0.670 54.663 54.000 -0.011 0.000 0.846 286 D CB -0.227 40.572 40.800 -0.003 0.000 0.962 286 D HN 0.470 nan 8.370 nan 0.000 0.490 287 I N 1.148 121.725 120.570 0.011 0.000 2.286 287 I HA -0.188 3.982 4.170 0.000 0.000 0.245 287 I C 1.619 177.745 176.117 0.015 0.000 1.104 287 I CA 1.031 62.345 61.300 0.024 0.000 1.397 287 I CB -0.001 38.025 38.000 0.043 0.000 1.072 287 I HN -0.156 nan 8.210 nan 0.000 0.417 288 D N 0.849 121.254 120.400 0.010 0.000 2.117 288 D HA -0.174 4.466 4.640 0.000 0.000 0.197 288 D C 2.289 178.581 176.300 -0.013 0.000 0.987 288 D CA 1.540 55.544 54.000 0.007 0.000 0.829 288 D CB -0.392 40.410 40.800 0.003 0.000 0.961 288 D HN 0.365 nan 8.370 nan 0.000 0.460 289 A N 0.975 123.774 122.820 -0.035 0.000 1.902 289 A HA -0.243 4.077 4.320 0.000 0.000 0.217 289 A C 2.147 179.681 177.584 -0.084 0.000 1.181 289 A CA 1.822 53.819 52.037 -0.066 0.000 0.623 289 A CB -0.703 18.254 19.000 -0.072 0.000 0.818 289 A HN 0.279 nan 8.150 nan 0.000 0.443 290 Q N -0.061 119.688 119.800 -0.086 0.000 2.119 290 Q HA -0.247 4.093 4.340 0.000 0.000 0.201 290 Q C 2.053 177.973 176.000 -0.135 0.000 0.972 290 Q CA 2.059 57.769 55.803 -0.156 0.000 0.847 290 Q CB -0.182 28.453 28.738 -0.171 0.000 0.903 290 Q HN 0.611 nan 8.270 nan 0.000 0.433 291 K N 0.492 120.871 120.400 -0.036 0.000 2.032 291 K HA -0.150 4.170 4.320 0.000 0.000 0.209 291 K C 2.119 178.765 176.600 0.077 0.000 1.048 291 K CA 1.587 57.902 56.287 0.048 0.000 0.927 291 K CB -0.061 32.491 32.500 0.087 0.000 0.712 291 K HN 0.175 nan 8.250 nan 0.000 0.441 292 R N 0.028 120.558 120.500 0.049 0.000 2.073 292 R HA -0.082 4.258 4.340 0.000 0.000 0.234 292 R C 2.486 178.841 176.300 0.092 0.000 1.134 292 R CA 1.327 57.483 56.100 0.093 0.000 0.952 292 R CB -0.643 29.638 30.300 -0.032 0.000 0.850 292 R HN 0.336 nan 8.270 nan 0.000 0.433 293 A N 1.490 124.286 122.820 -0.040 0.000 1.883 293 A HA -0.150 4.170 4.320 0.000 0.000 0.217 293 A C 2.128 179.717 177.584 0.009 0.000 1.186 293 A CA 1.156 53.154 52.037 -0.064 0.000 0.624 293 A CB -0.413 18.502 19.000 -0.142 0.000 0.822 293 A HN 0.085 nan 8.150 nan 0.000 0.444 294 L N 0.126 121.325 121.223 -0.040 0.000 2.046 294 L HA -0.147 4.193 4.340 0.000 0.000 0.208 294 L C 1.970 178.962 176.870 0.204 0.000 1.077 294 L CA 1.936 56.776 54.840 -0.001 0.000 0.747 294 L CB -1.581 40.352 42.059 -0.209 0.000 0.896 294 L HN 0.361 nan 8.230 nan 0.000 0.432 295 D N -0.808 119.743 120.400 0.250 0.000 2.104 295 D HA -0.206 4.434 4.640 0.000 0.000 0.194 295 D C 2.192 178.643 176.300 0.252 0.000 0.994 295 D CA 1.313 55.486 54.000 0.288 0.000 0.830 295 D CB -0.116 40.842 40.800 0.263 0.000 0.959 295 D HN 0.224 nan 8.370 nan 0.000 0.452 296 F N -0.134 119.858 119.950 0.070 0.000 2.293 296 F HA 0.093 4.620 4.527 0.000 0.000 0.297 296 F C 2.402 178.346 175.800 0.240 0.000 1.089 296 F CA 0.496 58.512 58.000 0.027 0.000 1.377 296 F CB -0.150 38.766 39.000 -0.141 0.000 1.051 296 F HN -0.107 nan 8.300 nan 0.000 0.511 297 M N -1.375 118.436 119.600 0.351 0.000 2.325 297 M HA 0.004 4.484 4.480 0.000 0.000 0.265 297 M C 1.578 178.048 176.300 0.284 0.000 1.094 297 M CA 1.409 56.807 55.300 0.163 0.000 1.161 297 M CB 0.170 32.731 32.600 -0.065 0.000 1.358 297 M HN 0.203 nan 8.290 nan 0.000 0.446 298 L N -1.214 120.192 121.223 0.304 0.000 2.515 298 L HA 0.483 4.823 4.340 0.000 0.000 0.202 298 L C 2.042 179.083 176.870 0.285 0.000 1.056 298 L CA 1.286 56.301 54.840 0.292 0.000 0.847 298 L CB -0.903 41.304 42.059 0.246 0.000 1.131 298 L HN 0.224 nan 8.230 nan 0.000 0.484 299 G N -0.751 108.236 108.800 0.312 0.000 2.432 299 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 299 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 299 G C 1.289 176.361 174.900 0.288 0.000 1.135 299 G CA 0.667 45.938 45.100 0.285 0.000 0.767 299 G HN 0.495 nan 8.290 nan 0.000 0.550 300 W N 1.151 122.497 121.300 0.077 0.000 2.290 300 W HA -0.136 4.524 4.660 0.000 0.000 0.311 300 W C 1.890 178.245 176.519 -0.273 0.000 1.238 300 W CA 1.322 58.614 57.345 -0.088 0.000 1.255 300 W CB -0.646 28.695 29.460 -0.197 0.000 1.145 300 W HN 0.281 nan 8.180 nan 0.000 0.506 301 F N -2.349 117.716 119.950 0.192 0.000 2.453 301 F HA 0.019 4.546 4.527 0.000 0.000 0.284 301 F C 2.010 177.725 175.800 -0.141 0.000 1.065 301 F CA 0.156 58.123 58.000 -0.054 0.000 1.411 301 F CB -1.316 37.589 39.000 -0.158 0.000 1.131 301 F HN -0.336 nan 8.300 nan 0.000 0.582 302 L N 0.644 121.831 121.223 -0.060 0.000 2.109 302 L HA -0.084 4.256 4.340 0.000 0.000 0.207 302 L C 2.276 178.981 176.870 -0.274 0.000 1.086 302 L CA 1.680 56.291 54.840 -0.382 0.000 0.760 302 L CB -0.941 40.560 42.059 -0.930 0.000 0.910 302 L HN 0.054 nan 8.230 nan 0.000 0.437 303 E N -0.174 119.975 120.200 -0.086 0.000 2.051 303 E HA -0.147 4.203 4.350 0.000 0.000 0.192 303 E C -0.570 176.066 176.600 0.060 0.000 0.991 303 E CA 1.406 57.899 56.400 0.155 0.000 0.799 303 E CB -1.151 28.716 29.700 0.278 0.000 0.748 303 E HN 0.239 nan 8.360 nan 0.000 0.449 304 P HA -0.158 nan 4.420 nan 0.000 0.216 304 P C 0.956 178.175 177.300 -0.134 0.000 1.150 304 P CA 1.270 64.263 63.100 -0.178 0.000 0.843 304 P CB -0.050 31.485 31.700 -0.276 0.000 0.787 305 L N -2.305 118.885 121.223 -0.055 0.000 2.552 305 L HA -0.026 4.314 4.340 0.000 0.000 0.227 305 L C 1.693 178.659 176.870 0.160 0.000 1.146 305 L CA 1.055 55.924 54.840 0.048 0.000 0.858 305 L CB -0.751 41.321 42.059 0.021 0.000 0.969 305 L HN 0.076 nan 8.230 nan 0.000 0.451 306 T N -2.255 112.378 114.554 0.131 0.000 3.151 306 T HA -0.027 4.323 4.350 0.000 0.000 0.239 306 T C 1.648 176.427 174.700 0.130 0.000 0.979 306 T CA 1.222 63.442 62.100 0.199 0.000 1.194 306 T CB 0.247 69.301 68.868 0.311 0.000 0.982 306 T HN 0.337 nan 8.240 nan 0.000 0.428 307 T N -1.124 113.489 114.554 0.099 0.000 3.040 307 T HA 0.461 4.811 4.350 0.000 0.000 0.266 307 T C 1.468 176.174 174.700 0.011 0.000 1.005 307 T CA 0.549 62.687 62.100 0.064 0.000 0.906 307 T CB 0.273 69.192 68.868 0.086 0.000 1.082 307 T HN 0.570 nan 8.240 nan 0.000 0.531 308 G N 1.147 109.919 108.800 -0.048 0.000 2.246 308 G HA2 -0.121 3.839 3.960 0.000 0.000 0.273 308 G HA3 -0.121 3.839 3.960 0.000 0.000 0.273 308 G C -0.454 174.384 174.900 -0.103 0.000 1.055 308 G CA 0.221 45.227 45.100 -0.158 0.000 0.851 308 G HN 0.789 nan 8.290 nan 0.000 0.500 309 D N -1.964 118.411 120.400 -0.042 0.000 2.648 309 D HA 0.469 5.109 4.640 0.000 0.000 0.244 309 D C -0.445 175.883 176.300 0.047 0.000 1.244 309 D CA -0.628 53.407 54.000 0.058 0.000 0.772 309 D CB 0.680 41.541 40.800 0.103 0.000 1.379 309 D HN -0.057 nan 8.370 nan 0.000 0.428 310 Y N 0.697 121.120 120.300 0.204 0.000 2.314 310 Y HA 0.328 4.878 4.550 0.000 0.000 0.334 310 Y C -1.310 174.642 175.900 0.086 0.000 1.266 310 Y CA -1.358 56.826 58.100 0.141 0.000 1.391 310 Y CB -0.019 38.493 38.460 0.086 0.000 1.306 310 Y HN 0.108 nan 8.280 nan 0.000 0.558 311 P HA -0.072 nan 4.420 nan 0.000 0.267 311 P C 0.135 177.491 177.300 0.093 0.000 1.195 311 P CA 0.076 63.272 63.100 0.159 0.000 0.773 311 P CB 0.816 32.588 31.700 0.120 0.000 0.837 312 K N 1.222 121.677 120.400 0.091 0.000 2.228 312 K HA -0.058 4.262 4.320 0.000 0.000 0.202 312 K C 1.985 178.615 176.600 0.050 0.000 1.051 312 K CA 1.460 57.788 56.287 0.067 0.000 0.960 312 K CB -0.921 31.620 32.500 0.067 0.000 0.743 312 K HN 0.558 nan 8.250 nan 0.000 0.458 313 S N 0.032 115.775 115.700 0.072 0.000 2.368 313 S HA -0.138 4.332 4.470 0.000 0.000 0.224 313 S C 2.089 176.747 174.600 0.097 0.000 1.029 313 S CA 1.022 59.292 58.200 0.117 0.000 0.988 313 S CB -0.267 63.054 63.200 0.202 0.000 0.838 313 S HN 0.149 nan 8.310 nan 0.000 0.462 314 M N 1.034 120.561 119.600 -0.121 0.000 2.067 314 M HA -0.037 4.443 4.480 0.000 0.000 0.260 314 M C 2.820 178.990 176.300 -0.217 0.000 1.069 314 M CA 1.458 56.502 55.300 -0.426 0.000 1.117 314 M CB -0.451 31.697 32.600 -0.754 0.000 1.334 314 M HN 0.245 nan 8.290 nan 0.000 0.407 315 R N 0.257 120.687 120.500 -0.116 0.000 2.103 315 R HA -0.157 4.183 4.340 0.000 0.000 0.242 315 R C 1.960 178.226 176.300 -0.058 0.000 1.142 315 R CA 1.361 57.418 56.100 -0.071 0.000 0.960 315 R CB -0.514 29.789 30.300 0.006 0.000 0.858 315 R HN 0.394 nan 8.270 nan 0.000 0.439 316 E N 0.328 120.515 120.200 -0.022 0.000 2.112 316 E HA -0.021 4.329 4.350 0.000 0.000 0.190 316 E C 2.147 178.740 176.600 -0.012 0.000 0.979 316 E CA 0.698 57.092 56.400 -0.009 0.000 0.814 316 E CB -0.064 29.643 29.700 0.012 0.000 0.762 316 E HN 0.304 nan 8.360 nan 0.000 0.460 317 L N -0.223 121.008 121.223 0.013 0.000 2.162 317 L HA -0.018 4.322 4.340 0.000 0.000 0.205 317 L C 2.132 178.988 176.870 -0.024 0.000 1.086 317 L CA 0.448 55.301 54.840 0.022 0.000 0.778 317 L CB 0.036 42.159 42.059 0.106 0.000 0.928 317 L HN -0.046 nan 8.230 nan 0.000 0.446 318 V N -1.128 118.734 119.914 -0.086 0.000 3.174 318 V HA -0.016 4.104 4.120 0.000 0.000 0.254 318 V C 1.232 177.200 176.094 -0.210 0.000 1.120 318 V CA 0.350 62.525 62.300 -0.209 0.000 1.114 318 V CB -0.285 31.246 31.823 -0.488 0.000 0.756 318 V HN 0.389 nan 8.190 nan 0.000 0.467 319 K N 0.178 120.482 120.400 -0.160 0.000 1.824 319 K HA -0.332 3.988 4.320 0.000 0.000 0.120 319 K C 1.539 178.050 176.600 -0.149 0.000 1.268 319 K CA 1.587 57.800 56.287 -0.123 0.000 0.420 319 K CB -1.918 30.532 32.500 -0.083 0.000 0.586 319 K HN 0.397 nan 8.250 nan 0.000 0.907 320 G N 0.438 109.169 108.800 -0.115 0.000 2.527 320 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 320 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 320 G C 1.027 175.843 174.900 -0.141 0.000 1.117 320 G CA 1.228 46.261 45.100 -0.111 0.000 0.759 320 G HN 0.351 nan 8.290 nan 0.000 0.556 321 R N -1.313 119.078 120.500 -0.182 0.000 2.276 321 R HA 0.194 4.534 4.340 0.000 0.000 0.196 321 R C -0.057 176.027 176.300 -0.359 0.000 0.961 321 R CA -0.326 55.653 56.100 -0.202 0.000 1.024 321 R CB 0.082 30.289 30.300 -0.155 0.000 0.940 321 R HN 0.252 nan 8.270 nan 0.000 0.480 322 L N 3.002 123.963 121.223 -0.436 0.000 2.257 322 L HA 0.323 4.663 4.340 0.000 0.000 0.290 322 L C -2.301 174.377 176.870 -0.320 0.000 1.044 322 L CA -2.659 51.883 54.840 -0.498 0.000 0.810 322 L CB 0.863 42.581 42.059 -0.568 0.000 1.193 322 L HN -0.153 nan 8.230 nan 0.000 0.425 323 P HA 0.141 nan 4.420 nan 0.000 0.269 323 P C -1.275 175.800 177.300 -0.374 0.000 1.215 323 P CA -0.235 62.577 63.100 -0.479 0.000 0.780 323 P CB 0.339 31.469 31.700 -0.949 0.000 0.898 324 K N 1.476 121.713 120.400 -0.271 0.000 2.095 324 K HA 0.474 4.794 4.320 0.000 0.000 0.252 324 K C -0.351 176.198 176.600 -0.086 0.000 0.977 324 K CA -0.627 55.593 56.287 -0.111 0.000 0.900 324 K CB 0.780 33.267 32.500 -0.022 0.000 1.060 324 K HN 0.266 nan 8.250 nan 0.000 0.449 325 F N 1.045 121.105 119.950 0.183 0.000 2.399 325 F HA 0.101 4.628 4.527 0.000 0.000 0.334 325 F C 1.303 177.141 175.800 0.062 0.000 1.097 325 F CA -0.563 57.510 58.000 0.122 0.000 1.076 325 F CB 1.666 40.672 39.000 0.011 0.000 1.162 325 F HN 0.633 nan 8.300 nan 0.000 0.495 326 S N 2.103 117.957 115.700 0.257 0.000 2.576 326 S HA 0.229 4.699 4.470 0.000 0.000 0.272 326 S C 1.145 175.816 174.600 0.118 0.000 1.352 326 S CA -0.361 57.921 58.200 0.138 0.000 1.021 326 S CB 1.253 64.511 63.200 0.097 0.000 0.887 326 S HN 0.860 nan 8.310 nan 0.000 0.542 327 A N 1.553 124.417 122.820 0.074 0.000 1.927 327 A HA -0.200 4.120 4.320 0.000 0.000 0.220 327 A C 1.854 179.458 177.584 0.033 0.000 1.185 327 A CA 2.350 54.418 52.037 0.051 0.000 0.639 327 A CB -1.483 17.538 19.000 0.035 0.000 0.820 327 A HN 1.015 nan 8.150 nan 0.000 0.451 328 D N -0.826 119.593 120.400 0.032 0.000 2.149 328 D HA -0.110 4.530 4.640 0.000 0.000 0.201 328 D C 1.348 177.648 176.300 0.000 0.000 0.972 328 D CA 1.325 55.335 54.000 0.016 0.000 0.835 328 D CB -0.121 40.691 40.800 0.020 0.000 0.966 328 D HN 0.377 nan 8.370 nan 0.000 0.476 329 D N -0.611 119.799 120.400 0.017 0.000 2.117 329 D HA -0.117 4.523 4.640 0.000 0.000 0.198 329 D C 1.963 178.160 176.300 -0.172 0.000 0.982 329 D CA 0.601 54.578 54.000 -0.039 0.000 0.828 329 D CB -0.503 40.334 40.800 0.061 0.000 0.967 329 D HN 0.080 nan 8.370 nan 0.000 0.464 330 S N 0.359 115.992 115.700 -0.112 0.000 2.369 330 S HA -0.264 4.206 4.470 0.000 0.000 0.225 330 S C 1.856 176.378 174.600 -0.130 0.000 1.043 330 S CA 1.880 59.990 58.200 -0.151 0.000 1.074 330 S CB -0.142 63.058 63.200 -0.001 0.000 0.962 330 S HN 0.130 nan 8.310 nan 0.000 0.433 331 E N 0.632 120.793 120.200 -0.064 0.000 2.077 331 E HA -0.081 4.269 4.350 0.000 0.000 0.193 331 E C 1.908 178.474 176.600 -0.056 0.000 0.989 331 E CA 1.449 57.822 56.400 -0.045 0.000 0.800 331 E CB -0.089 29.599 29.700 -0.021 0.000 0.746 331 E HN 0.475 nan 8.360 nan 0.000 0.452 332 K N -0.463 119.896 120.400 -0.067 0.000 2.366 332 K HA 0.060 4.380 4.320 0.000 0.000 0.198 332 K C 1.846 178.403 176.600 -0.072 0.000 1.044 332 K CA 0.409 56.662 56.287 -0.057 0.000 0.973 332 K CB 0.084 32.559 32.500 -0.042 0.000 0.767 332 K HN 0.168 nan 8.250 nan 0.000 0.475 333 L N 0.902 122.046 121.223 -0.133 0.000 2.313 333 L HA -0.049 4.291 4.340 0.000 0.000 0.214 333 L C 0.393 177.233 176.870 -0.051 0.000 1.119 333 L CA 0.543 55.297 54.840 -0.144 0.000 0.809 333 L CB -0.019 41.827 42.059 -0.355 0.000 0.933 333 L HN 0.034 nan 8.230 nan 0.000 0.449 334 K N 0.952 121.325 120.400 -0.046 0.000 2.419 334 K HA 0.107 4.427 4.320 0.000 0.000 0.282 334 K C 0.956 177.568 176.600 0.020 0.000 1.056 334 K CA 0.677 56.967 56.287 0.006 0.000 1.035 334 K CB 0.157 32.654 32.500 -0.003 0.000 0.921 334 K HN 0.270 nan 8.250 nan 0.000 0.472 335 G N 2.740 111.583 108.800 0.073 0.000 2.198 335 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 335 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 335 G C 0.322 175.140 174.900 -0.136 0.000 1.025 335 G CA 0.106 45.166 45.100 -0.067 0.000 0.769 335 G HN 0.716 nan 8.290 nan 0.000 0.507 336 C N 1.786 121.139 119.300 0.087 0.000 3.057 336 C HA 0.736 5.196 4.460 0.000 0.000 0.563 336 C C 0.282 175.450 174.990 0.298 0.000 1.129 336 C CA -0.157 58.923 59.018 0.105 0.000 1.284 336 C CB -2.570 25.224 27.740 0.089 0.000 1.532 336 C HN 0.954 nan 8.230 nan 0.000 0.631 337 Y N -0.593 119.749 120.300 0.069 0.000 2.638 337 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 337 Y C -0.123 175.788 175.900 0.019 0.000 1.182 337 Y CA -0.996 57.127 58.100 0.039 0.000 1.102 337 Y CB 0.261 38.734 38.460 0.021 0.000 1.343 337 Y HN 0.026 nan 8.280 nan 0.000 0.463 338 D N 1.423 121.858 120.400 0.059 0.000 2.355 338 D HA 0.145 4.785 4.640 0.000 0.000 0.206 338 D C -0.360 176.173 176.300 0.389 0.000 1.010 338 D CA 1.307 55.385 54.000 0.130 0.000 0.875 338 D CB 0.606 41.535 40.800 0.215 0.000 0.966 338 D HN 0.443 nan 8.370 nan 0.000 0.512 339 F N -0.929 119.306 119.950 0.476 0.000 2.693 339 F HA 0.482 5.009 4.527 0.000 0.000 0.309 339 F C -1.621 174.418 175.800 0.399 0.000 1.129 339 F CA -1.391 56.900 58.000 0.484 0.000 0.948 339 F CB 1.057 40.363 39.000 0.510 0.000 1.315 339 F HN -0.422 nan 8.300 nan 0.000 0.447 340 I N 2.401 123.230 120.570 0.432 0.000 2.355 340 I HA 0.449 4.619 4.170 0.000 0.000 0.288 340 I C 0.521 176.883 176.117 0.408 0.000 0.999 340 I CA -0.722 60.672 61.300 0.158 0.000 1.163 340 I CB 0.917 38.869 38.000 -0.079 0.000 1.316 340 I HN 0.918 nan 8.210 nan 0.000 0.454 341 G N 6.086 115.126 108.800 0.401 0.000 2.390 341 G HA2 0.478 4.438 3.960 0.000 0.000 0.270 341 G HA3 0.478 4.438 3.960 0.000 0.000 0.270 341 G C -0.598 174.399 174.900 0.162 0.000 1.211 341 G CA -0.384 44.904 45.100 0.314 0.000 0.842 341 G HN 0.507 nan 8.290 nan 0.000 0.519 342 M N 2.010 121.712 119.600 0.170 0.000 2.253 342 M HA 0.368 4.848 4.480 0.000 0.000 0.314 342 M C -1.086 175.293 176.300 0.133 0.000 1.019 342 M CA -0.684 54.706 55.300 0.150 0.000 0.932 342 M CB 1.848 34.561 32.600 0.187 0.000 1.606 342 M HN 0.372 nan 8.290 nan 0.000 0.430 343 N N 3.529 122.304 118.700 0.124 0.000 2.417 343 N HA 0.405 5.145 4.740 0.000 0.000 0.274 343 N C -2.011 173.626 175.510 0.213 0.000 0.987 343 N CA -0.234 52.878 53.050 0.103 0.000 0.912 343 N CB 1.254 39.784 38.487 0.071 0.000 1.177 343 N HN 0.602 nan 8.380 nan 0.000 0.490 344 Y N 1.657 121.939 120.300 -0.031 0.000 2.442 344 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 344 Y C -0.756 175.037 175.900 -0.178 0.000 0.976 344 Y CA -0.535 57.600 58.100 0.058 0.000 1.040 344 Y CB 1.082 39.621 38.460 0.131 0.000 1.228 344 Y HN 0.568 nan 8.280 nan 0.000 0.451 345 Y N 1.666 121.673 120.300 -0.488 0.000 2.640 345 Y HA 0.337 4.887 4.550 0.000 0.000 0.274 345 Y C 0.739 176.317 175.900 -0.537 0.000 1.164 345 Y CA 0.467 58.421 58.100 -0.243 0.000 1.189 345 Y CB 1.457 40.004 38.460 0.144 0.000 1.333 345 Y HN 0.627 nan 8.280 nan 0.000 0.494 346 T N -0.614 113.438 114.554 -0.838 0.000 2.718 346 T HA 0.778 5.128 4.350 0.000 0.000 0.306 346 T C -1.909 172.612 174.700 -0.299 0.000 1.485 346 T CA -0.122 61.679 62.100 -0.498 0.000 0.997 346 T CB 1.119 69.687 68.868 -0.500 0.000 1.504 346 T HN 0.118 nan 8.240 nan 0.000 0.497 347 A N 0.735 123.499 122.820 -0.094 0.000 2.423 347 A HA 0.897 5.217 4.320 0.000 0.000 0.304 347 A C -0.490 177.051 177.584 -0.073 0.000 1.104 347 A CA -0.594 51.447 52.037 0.007 0.000 0.757 347 A CB 2.019 21.039 19.000 0.035 0.000 1.313 347 A HN 0.850 nan 8.150 nan 0.000 0.423 348 T N -0.226 114.236 114.554 -0.153 0.000 2.933 348 T HA 0.600 4.950 4.350 0.000 0.000 0.305 348 T C -1.063 173.461 174.700 -0.293 0.000 1.092 348 T CA -0.293 61.623 62.100 -0.306 0.000 1.008 348 T CB 0.365 68.966 68.868 -0.445 0.000 1.102 348 T HN 0.406 nan 8.240 nan 0.000 0.469 349 Y N 1.689 121.933 120.300 -0.095 0.000 2.335 349 Y HA 0.547 5.097 4.550 0.000 0.000 0.348 349 Y C 0.657 176.475 175.900 -0.138 0.000 1.280 349 Y CA -0.268 57.796 58.100 -0.061 0.000 1.504 349 Y CB 0.659 39.106 38.460 -0.021 0.000 1.366 349 Y HN 0.345 nan 8.280 nan 0.000 0.621 350 V N 0.539 120.500 119.914 0.078 0.000 2.891 350 V HA 0.450 4.570 4.120 0.000 0.000 0.304 350 V C -0.552 175.525 176.094 -0.028 0.000 1.171 350 V CA -0.439 61.838 62.300 -0.039 0.000 0.943 350 V CB 2.442 34.200 31.823 -0.107 0.000 1.037 350 V HN 0.900 nan 8.190 nan 0.000 0.427 351 T N 2.929 117.450 114.554 -0.056 0.000 2.787 351 T HA 0.419 4.769 4.350 0.000 0.000 0.297 351 T C -1.043 173.615 174.700 -0.069 0.000 1.221 351 T CA -0.566 61.503 62.100 -0.052 0.000 1.006 351 T CB 1.735 70.576 68.868 -0.044 0.000 1.328 351 T HN 0.710 nan 8.240 nan 0.000 0.509 352 N N 1.190 119.853 118.700 -0.061 0.000 2.483 352 N HA 0.483 5.223 4.740 0.000 0.000 0.264 352 N C -0.078 175.388 175.510 -0.073 0.000 1.197 352 N CA 0.254 53.263 53.050 -0.068 0.000 0.927 352 N CB 0.904 39.360 38.487 -0.053 0.000 1.065 352 N HN 0.803 nan 8.380 nan 0.000 0.461 353 A N 2.488 125.255 122.820 -0.089 0.000 2.332 353 A HA 0.451 4.771 4.320 0.000 0.000 0.258 353 A C 0.339 177.880 177.584 -0.070 0.000 1.087 353 A CA -0.528 51.456 52.037 -0.088 0.000 0.802 353 A CB 0.124 19.056 19.000 -0.112 0.000 1.042 353 A HN 0.576 nan 8.150 nan 0.000 0.489 361 L N 2.473 123.689 121.223 -0.012 0.000 2.737 361 L HA -0.048 4.292 4.340 0.000 0.000 0.279 361 L C 0.386 177.263 176.870 0.011 0.000 1.200 361 L CA 1.244 56.083 54.840 -0.002 0.000 0.952 361 L CB 0.231 42.296 42.059 0.010 0.000 1.240 361 L HN 0.593 nan 8.230 nan 0.000 0.486 362 S N 2.454 118.158 115.700 0.007 0.000 2.537 362 S HA 0.179 4.649 4.470 0.000 0.000 0.270 362 S C 0.359 174.976 174.600 0.027 0.000 1.142 362 S CA -0.725 57.490 58.200 0.025 0.000 0.870 362 S CB 1.001 64.200 63.200 -0.001 0.000 1.112 362 S HN 0.522 nan 8.310 nan 0.000 0.466 363 Y N 2.902 123.165 120.300 -0.062 0.000 2.151 363 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 363 Y C 1.949 177.786 175.900 -0.104 0.000 1.166 363 Y CA 2.513 60.547 58.100 -0.111 0.000 1.163 363 Y CB -0.053 38.180 38.460 -0.378 0.000 0.974 363 Y HN 0.803 nan 8.280 nan 0.000 0.511 364 E N -0.614 119.539 120.200 -0.079 0.000 2.209 364 E HA -0.179 4.171 4.350 0.000 0.000 0.196 364 E C 1.693 178.131 176.600 -0.271 0.000 0.993 364 E CA 1.864 58.173 56.400 -0.153 0.000 0.819 364 E CB -0.260 29.426 29.700 -0.023 0.000 0.745 364 E HN 0.699 nan 8.360 nan 0.000 0.477 365 T N -2.626 111.784 114.554 -0.241 0.000 3.085 365 T HA 0.111 4.461 4.350 0.000 0.000 0.264 365 T C 0.899 175.422 174.700 -0.294 0.000 1.019 365 T CA -0.341 61.617 62.100 -0.236 0.000 0.910 365 T CB 0.387 69.170 68.868 -0.142 0.000 1.059 365 T HN -0.184 nan 8.240 nan 0.000 0.542 366 D N 2.892 123.063 120.400 -0.381 0.000 2.120 366 D HA -0.022 4.618 4.640 0.000 0.000 0.202 366 D C 0.705 176.584 176.300 -0.701 0.000 0.972 366 D CA 0.970 54.760 54.000 -0.350 0.000 0.837 366 D CB -0.371 40.385 40.800 -0.075 0.000 0.989 366 D HN 0.666 nan 8.370 nan 0.000 0.469 367 D N 1.647 121.197 120.400 -1.417 0.000 2.450 367 D HA -0.095 4.545 4.640 0.000 0.000 0.247 367 D C -0.035 175.887 176.300 -0.630 0.000 1.162 367 D CA 0.046 53.203 54.000 -1.406 0.000 0.879 367 D CB 0.331 40.205 40.800 -1.543 0.000 1.163 367 D HN 0.066 nan 8.370 nan 0.000 0.472 368 Q N 2.159 121.716 119.800 -0.405 0.000 3.247 368 Q HA 0.249 4.589 4.340 0.000 0.000 0.326 368 Q C -0.509 175.364 176.000 -0.212 0.000 1.402 368 Q CA -0.411 55.237 55.803 -0.258 0.000 0.994 368 Q CB 0.070 28.704 28.738 -0.173 0.000 1.647 368 Q HN 0.276 nan 8.270 nan 0.000 0.523 369 V N 1.153 120.923 119.914 -0.240 0.000 2.444 369 V HA 0.244 4.364 4.120 0.000 0.000 0.294 369 V C 0.142 176.140 176.094 -0.160 0.000 1.022 369 V CA -0.589 61.597 62.300 -0.190 0.000 0.850 369 V CB 1.948 33.644 31.823 -0.212 0.000 0.992 369 V HN 0.348 nan 8.190 nan 0.000 0.426 370 T N 5.663 120.142 114.554 -0.125 0.000 2.817 370 T HA 0.377 4.727 4.350 0.000 0.000 0.293 370 T C -0.102 174.528 174.700 -0.116 0.000 0.964 370 T CA -0.372 61.663 62.100 -0.109 0.000 1.085 370 T CB 0.504 69.321 68.868 -0.085 0.000 0.921 370 T HN 0.546 nan 8.240 nan 0.000 0.502 371 K N 2.079 122.397 120.400 -0.137 0.000 2.182 371 K HA 0.659 4.979 4.320 0.000 0.000 0.262 371 K C -0.103 176.356 176.600 -0.235 0.000 0.957 371 K CA -0.732 55.439 56.287 -0.194 0.000 0.842 371 K CB 1.817 34.185 32.500 -0.221 0.000 1.099 371 K HN 0.527 nan 8.250 nan 0.000 0.438 372 T N 1.023 115.421 114.554 -0.261 0.000 2.894 372 T HA 0.408 4.758 4.350 0.000 0.000 0.309 372 T C -0.682 173.860 174.700 -0.264 0.000 1.208 372 T CA -0.643 61.312 62.100 -0.242 0.000 1.016 372 T CB 0.546 69.383 68.868 -0.051 0.000 1.192 372 T HN 0.471 nan 8.240 nan 0.000 0.491 373 F N 1.041 120.976 119.950 -0.024 0.000 2.693 373 F HA 0.445 4.972 4.527 0.000 0.000 0.303 373 F C 1.015 176.868 175.800 0.088 0.000 1.097 373 F CA -0.457 57.438 58.000 -0.174 0.000 1.330 373 F CB 0.650 39.319 39.000 -0.552 0.000 1.067 373 F HN 0.373 nan 8.300 nan 0.000 0.565 374 E N -0.714 119.699 120.200 0.354 0.000 2.212 374 E HA 0.409 4.759 4.350 0.000 0.000 0.268 374 E C 0.578 177.242 176.600 0.108 0.000 0.902 374 E CA -0.431 56.135 56.400 0.276 0.000 0.779 374 E CB 1.951 31.744 29.700 0.156 0.000 1.172 374 E HN -0.093 nan 8.360 nan 0.000 0.409 375 R N 1.865 122.346 120.500 -0.031 0.000 2.038 375 R HA 0.246 4.586 4.340 0.000 0.000 0.214 375 R C 0.041 176.268 176.300 -0.120 0.000 1.249 375 R CA 0.688 56.612 56.100 -0.293 0.000 1.025 375 R CB 0.269 30.359 30.300 -0.350 0.000 0.911 375 R HN 0.321 nan 8.270 nan 0.000 0.456 376 N N 0.685 119.359 118.700 -0.043 0.000 2.733 376 N HA 0.116 4.856 4.740 0.000 0.000 0.271 376 N C -1.189 174.333 175.510 0.019 0.000 1.720 376 N CA -0.004 53.036 53.050 -0.016 0.000 0.803 376 N CB 0.649 39.124 38.487 -0.020 0.000 1.208 376 N HN 0.326 nan 8.380 nan 0.000 0.498 377 Q N -1.427 118.394 119.800 0.035 0.000 2.305 377 Q HA -0.241 4.099 4.340 0.000 0.000 0.203 377 Q C -0.423 175.628 176.000 0.085 0.000 0.663 377 Q CA 1.040 56.879 55.803 0.059 0.000 1.389 377 Q CB -1.335 27.431 28.738 0.047 0.000 1.566 377 Q HN 0.471 nan 8.270 nan 0.000 0.755 378 K N 1.942 122.399 120.400 0.095 0.000 2.263 378 K HA 0.347 4.667 4.320 0.000 0.000 0.272 378 K C -2.413 174.310 176.600 0.204 0.000 1.033 378 K CA -1.861 54.504 56.287 0.130 0.000 0.884 378 K CB 1.433 33.999 32.500 0.110 0.000 1.107 378 K HN -0.118 nan 8.250 nan 0.000 0.460 379 P HA 0.056 nan 4.420 nan 0.000 0.272 379 P C 0.942 178.406 177.300 0.273 0.000 1.223 379 P CA -0.177 63.069 63.100 0.244 0.000 0.784 379 P CB 0.783 32.625 31.700 0.235 0.000 0.923 380 I N -0.258 120.436 120.570 0.207 0.000 2.567 380 I HA -0.006 4.164 4.170 0.000 0.000 0.257 380 I C 0.795 177.013 176.117 0.168 0.000 1.184 380 I CA 1.317 62.693 61.300 0.127 0.000 1.451 380 I CB -0.286 37.519 38.000 -0.324 0.000 1.089 380 I HN 0.576 nan 8.210 nan 0.000 0.441 381 G N -1.382 107.523 108.800 0.174 0.000 2.356 381 G HA2 0.105 4.065 3.960 0.000 0.000 0.294 381 G HA3 0.105 4.065 3.960 0.000 0.000 0.294 381 G C -1.440 173.593 174.900 0.221 0.000 1.423 381 G CA -0.665 44.550 45.100 0.192 0.000 0.806 381 G HN 0.139 nan 8.290 nan 0.000 0.527 382 H N 0.615 119.740 119.070 0.092 0.000 3.107 382 H HA 0.362 4.918 4.556 0.000 0.000 0.301 382 H C 0.686 175.964 175.328 -0.082 0.000 0.981 382 H CA 0.654 56.723 56.048 0.034 0.000 1.443 382 H CB 0.744 30.526 29.762 0.033 0.000 1.479 382 H HN 0.730 nan 8.280 nan 0.000 0.564 383 A N 6.761 129.197 122.820 -0.641 0.000 2.409 383 A HA 0.323 4.643 4.320 0.000 0.000 0.262 383 A C 0.039 177.175 177.584 -0.746 0.000 1.113 383 A CA -0.493 51.023 52.037 -0.867 0.000 0.790 383 A CB 0.309 18.886 19.000 -0.705 0.000 1.046 383 A HN 0.748 nan 8.150 nan 0.000 0.496 384 L N 1.098 122.004 121.223 -0.527 0.000 2.635 384 L HA 0.259 4.599 4.340 0.000 0.000 0.250 384 L C 1.621 178.392 176.870 -0.165 0.000 1.117 384 L CA -0.544 54.142 54.840 -0.258 0.000 0.834 384 L CB 0.184 42.150 42.059 -0.155 0.000 1.544 384 L HN 0.956 nan 8.230 nan 0.000 0.511 385 Y N 0.922 121.135 120.300 -0.144 0.000 2.014 385 Y HA -0.268 4.282 4.550 0.000 0.000 0.272 385 Y C 1.877 177.744 175.900 -0.055 0.000 1.164 385 Y CA 2.009 60.057 58.100 -0.087 0.000 1.114 385 Y CB -0.390 38.033 38.460 -0.062 0.000 0.961 385 Y HN 0.601 nan 8.280 nan 0.000 0.489 386 G N -1.387 107.147 108.800 -0.443 0.000 2.776 386 G HA2 0.213 4.173 3.960 0.000 0.000 0.209 386 G HA3 0.213 4.173 3.960 0.000 0.000 0.209 386 G C 1.290 176.056 174.900 -0.223 0.000 1.145 386 G CA 0.498 45.311 45.100 -0.479 0.000 0.791 386 G HN 1.088 nan 8.290 nan 0.000 0.530 387 G N -1.478 107.199 108.800 -0.206 0.000 2.205 387 G HA2 -0.360 3.600 3.960 0.000 0.000 0.261 387 G HA3 -0.360 3.600 3.960 0.000 0.000 0.261 387 G C 0.906 175.761 174.900 -0.075 0.000 0.980 387 G CA 0.807 45.818 45.100 -0.148 0.000 0.632 387 G HN 0.505 nan 8.290 nan 0.000 0.533 388 W N 0.593 121.776 121.300 -0.195 0.000 2.783 388 W HA 0.418 5.078 4.660 0.000 0.000 0.287 388 W C 1.372 177.765 176.519 -0.210 0.000 1.085 388 W CA 1.102 58.388 57.345 -0.099 0.000 1.646 388 W CB -0.006 29.482 29.460 0.047 0.000 1.135 388 W HN 0.256 nan 8.180 nan 0.000 0.548 389 Q N 1.880 121.609 119.800 -0.118 0.000 2.262 389 Q HA 0.042 4.382 4.340 0.000 0.000 0.272 389 Q C -1.445 174.298 176.000 -0.428 0.000 1.076 389 Q CA 0.310 55.923 55.803 -0.316 0.000 0.905 389 Q CB 0.113 28.874 28.738 0.038 0.000 1.182 389 Q HN 0.186 nan 8.270 nan 0.000 0.390 390 H N 1.238 120.007 119.070 -0.503 0.000 2.472 390 H HA 0.284 4.840 4.556 0.000 0.000 0.338 390 H C -0.781 174.490 175.328 -0.094 0.000 1.133 390 H CA -0.676 55.177 56.048 -0.325 0.000 1.216 390 H CB 1.814 31.321 29.762 -0.424 0.000 1.497 390 H HN 0.468 nan 8.280 nan 0.000 0.500 391 V N 4.026 124.022 119.914 0.137 0.000 2.387 391 V HA 0.333 4.453 4.120 0.000 0.000 0.260 391 V C -0.804 175.346 176.094 0.094 0.000 1.054 391 V CA -0.230 62.218 62.300 0.247 0.000 0.967 391 V CB -0.503 31.550 31.823 0.383 0.000 1.036 391 V HN 0.549 nan 8.190 nan 0.000 0.481 392 V N 7.456 127.379 119.914 0.014 0.000 2.467 392 V HA 0.345 4.465 4.120 0.000 0.000 0.260 392 V C -1.728 174.121 176.094 -0.409 0.000 0.963 392 V CA -0.959 61.147 62.300 -0.323 0.000 0.856 392 V CB 0.800 32.318 31.823 -0.508 0.000 1.087 392 V HN 0.661 nan 8.190 nan 0.000 0.467 393 P HA -0.141 nan 4.420 nan 0.000 0.215 393 P C 1.760 178.806 177.300 -0.423 0.000 1.157 393 P CA 1.626 64.245 63.100 -0.802 0.000 0.868 393 P CB 0.028 31.360 31.700 -0.614 0.000 0.788 394 W N -0.484 120.686 121.300 -0.217 0.000 2.424 394 W HA 0.016 4.676 4.660 0.000 0.000 0.264 394 W C 1.486 177.885 176.519 -0.201 0.000 1.229 394 W CA 0.694 57.934 57.345 -0.176 0.000 1.208 394 W CB -2.147 27.224 29.460 -0.147 0.000 1.127 394 W HN -0.095 nan 8.180 nan 0.000 0.588 395 G N 2.154 110.670 108.800 -0.474 0.000 2.422 395 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 395 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 395 G C 1.638 176.207 174.900 -0.552 0.000 1.140 395 G CA 0.843 45.693 45.100 -0.418 0.000 0.775 395 G HN 0.303 nan 8.290 nan 0.000 0.545 396 L N -0.860 119.872 121.223 -0.819 0.000 2.056 396 L HA -0.041 4.299 4.340 0.000 0.000 0.207 396 L C 2.556 179.259 176.870 -0.278 0.000 1.078 396 L CA 1.525 55.896 54.840 -0.781 0.000 0.749 396 L CB -0.323 41.438 42.059 -0.497 0.000 0.901 396 L HN 0.377 nan 8.230 nan 0.000 0.433 397 Y N 1.050 121.192 120.300 -0.263 0.000 2.070 397 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 397 Y C 2.609 178.380 175.900 -0.215 0.000 1.148 397 Y CA 1.981 59.987 58.100 -0.157 0.000 1.125 397 Y CB -0.162 38.237 38.460 -0.103 0.000 0.975 397 Y HN 0.028 nan 8.280 nan 0.000 0.492 398 K N -0.262 119.930 120.400 -0.348 0.000 2.057 398 K HA -0.199 4.121 4.320 0.000 0.000 0.207 398 K C 2.027 178.237 176.600 -0.649 0.000 1.049 398 K CA 1.646 57.474 56.287 -0.766 0.000 0.931 398 K CB -0.583 31.010 32.500 -1.511 0.000 0.714 398 K HN 0.367 nan 8.250 nan 0.000 0.440 399 L N 1.417 122.440 121.223 -0.335 0.000 2.083 399 L HA -0.127 4.213 4.340 0.000 0.000 0.209 399 L C 1.947 178.927 176.870 0.183 0.000 1.083 399 L CA 1.376 56.356 54.840 0.234 0.000 0.752 399 L CB -0.213 42.047 42.059 0.335 0.000 0.899 399 L HN 0.095 nan 8.230 nan 0.000 0.433 400 L N -1.778 119.446 121.223 0.001 0.000 2.056 400 L HA -0.159 4.181 4.340 0.000 0.000 0.207 400 L C 2.393 179.253 176.870 -0.017 0.000 1.078 400 L CA 0.863 55.715 54.840 0.019 0.000 0.749 400 L CB -0.455 41.594 42.059 -0.017 0.000 0.901 400 L HN 0.105 nan 8.230 nan 0.000 0.433 401 V N -1.028 118.786 119.914 -0.165 0.000 2.358 401 V HA -0.337 3.783 4.120 0.000 0.000 0.246 401 V C 2.183 178.279 176.094 0.003 0.000 1.047 401 V CA 1.845 64.044 62.300 -0.167 0.000 1.035 401 V CB -0.659 30.939 31.823 -0.374 0.000 0.658 401 V HN 0.416 nan 8.190 nan 0.000 0.452 402 Y N 1.525 121.828 120.300 0.004 0.000 2.181 402 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 402 Y C 2.638 178.613 175.900 0.124 0.000 1.146 402 Y CA 2.306 60.489 58.100 0.138 0.000 1.164 402 Y CB -0.472 38.227 38.460 0.398 0.000 0.982 402 Y HN 0.258 nan 8.280 nan 0.000 0.515 403 T N 0.822 115.543 114.554 0.279 0.000 2.708 403 T HA -0.212 4.138 4.350 0.000 0.000 0.266 403 T C 1.896 176.649 174.700 0.089 0.000 1.037 403 T CA 1.691 63.949 62.100 0.264 0.000 1.146 403 T CB -0.277 68.761 68.868 0.284 0.000 0.865 403 T HN 0.266 nan 8.240 nan 0.000 0.435 404 K N 1.093 121.513 120.400 0.032 0.000 1.985 404 K HA -0.154 4.166 4.320 0.000 0.000 0.210 404 K C 2.302 178.802 176.600 -0.167 0.000 1.047 404 K CA 1.618 57.901 56.287 -0.008 0.000 0.932 404 K CB -0.192 32.318 32.500 0.018 0.000 0.716 404 K HN 0.391 nan 8.250 nan 0.000 0.439 405 E N -0.584 119.499 120.200 -0.194 0.000 2.130 405 E HA -0.160 4.190 4.350 0.000 0.000 0.196 405 E C 1.810 178.077 176.600 -0.555 0.000 0.998 405 E CA 1.936 58.176 56.400 -0.267 0.000 0.806 405 E CB 0.040 29.632 29.700 -0.180 0.000 0.738 405 E HN 0.410 nan 8.360 nan 0.000 0.459 406 T N -0.885 113.252 114.554 -0.695 0.000 2.976 406 T HA -0.023 4.327 4.350 0.000 0.000 0.257 406 T C 0.823 174.891 174.700 -1.053 0.000 1.051 406 T CA 0.768 62.292 62.100 -0.960 0.000 1.141 406 T CB 0.022 68.068 68.868 -1.369 0.000 0.881 406 T HN 0.196 nan 8.240 nan 0.000 0.461 407 Y N -0.140 119.926 120.300 -0.390 0.000 2.527 407 Y HA 0.282 4.832 4.550 0.000 0.000 0.247 407 Y C 0.315 176.186 175.900 -0.049 0.000 1.138 407 Y CA -1.046 56.959 58.100 -0.158 0.000 1.228 407 Y CB -0.124 38.325 38.460 -0.019 0.000 1.252 407 Y HN 0.245 nan 8.280 nan 0.000 0.531 408 H N -0.360 118.791 119.070 0.136 0.000 2.506 408 H HA -0.135 4.421 4.556 0.000 0.000 0.323 408 H C 0.203 175.642 175.328 0.185 0.000 1.076 408 H CA 0.707 56.828 56.048 0.121 0.000 1.108 408 H CB -1.533 28.276 29.762 0.080 0.000 1.569 408 H HN 0.249 nan 8.280 nan 0.000 0.399 409 V N 1.108 121.188 119.914 0.275 0.000 2.427 409 V HA 0.128 4.248 4.120 0.000 0.000 0.268 409 V C -1.078 175.177 176.094 0.268 0.000 1.046 409 V CA -1.088 61.412 62.300 0.335 0.000 0.970 409 V CB 1.493 33.496 31.823 0.301 0.000 1.001 409 V HN 0.041 nan 8.190 nan 0.000 0.476 410 P HA -0.063 nan 4.420 nan 0.000 0.215 410 P C -0.068 177.337 177.300 0.176 0.000 1.157 410 P CA 1.140 64.346 63.100 0.176 0.000 0.874 410 P CB 0.062 31.837 31.700 0.126 0.000 0.790 411 V N 0.121 120.181 119.914 0.242 0.000 2.525 411 V HA 0.273 4.393 4.120 0.000 0.000 0.299 411 V C -0.539 175.690 176.094 0.225 0.000 1.034 411 V CA -0.724 61.693 62.300 0.194 0.000 0.863 411 V CB 2.112 34.084 31.823 0.250 0.000 0.999 411 V HN -0.156 nan 8.190 nan 0.000 0.423 412 L N 4.688 125.945 121.223 0.056 0.000 2.330 412 L HA 0.708 5.048 4.340 0.000 0.000 0.271 412 L C -0.824 175.946 176.870 -0.167 0.000 1.013 412 L CA -0.799 54.095 54.840 0.089 0.000 0.816 412 L CB 1.689 43.812 42.059 0.108 0.000 1.287 412 L HN 0.570 nan 8.230 nan 0.000 0.435 413 Y N 0.087 120.469 120.300 0.137 0.000 2.545 413 Y HA 0.495 5.045 4.550 0.000 0.000 0.348 413 Y C -0.017 175.967 175.900 0.139 0.000 1.002 413 Y CA -0.918 57.228 58.100 0.078 0.000 1.039 413 Y CB 2.089 40.537 38.460 -0.020 0.000 1.271 413 Y HN 0.108 nan 8.280 nan 0.000 0.467 414 V N 2.369 122.488 119.914 0.343 0.000 2.299 414 V HA 0.075 4.195 4.120 0.000 0.000 0.255 414 V C 0.583 176.819 176.094 0.236 0.000 1.100 414 V CA 0.133 62.594 62.300 0.268 0.000 0.938 414 V CB 0.051 32.067 31.823 0.322 0.000 1.139 414 V HN 1.071 nan 8.190 nan 0.000 0.490 415 T N 0.798 115.444 114.554 0.153 0.000 3.054 415 T HA 0.197 4.547 4.350 0.000 0.000 0.259 415 T C 0.475 175.182 174.700 0.012 0.000 1.092 415 T CA 0.266 62.380 62.100 0.022 0.000 1.121 415 T CB 0.330 69.121 68.868 -0.129 0.000 0.912 415 T HN 0.605 nan 8.240 nan 0.000 0.489 416 E N 0.780 120.973 120.200 -0.012 0.000 2.274 416 E HA 0.529 4.879 4.350 0.000 0.000 0.269 416 E C -1.596 174.942 176.600 -0.104 0.000 0.891 416 E CA -0.440 55.949 56.400 -0.020 0.000 0.784 416 E CB 2.150 31.728 29.700 -0.204 0.000 1.225 416 E HN 0.161 nan 8.360 nan 0.000 0.412 417 S N 2.120 117.797 115.700 -0.038 0.000 2.619 417 S HA 0.874 5.344 4.470 0.000 0.000 0.280 417 S C -0.684 174.075 174.600 0.265 0.000 1.150 417 S CA -0.099 58.078 58.200 -0.038 0.000 0.978 417 S CB 1.535 64.749 63.200 0.022 0.000 1.041 417 S HN 0.708 nan 8.310 nan 0.000 0.485 418 G N 2.621 111.521 108.800 0.167 0.000 2.430 418 G HA2 0.564 4.524 3.960 0.000 0.000 0.300 418 G HA3 0.564 4.524 3.960 0.000 0.000 0.300 418 G C -1.456 173.358 174.900 -0.142 0.000 1.330 418 G CA -0.408 44.829 45.100 0.229 0.000 0.813 418 G HN 1.255 nan 8.290 nan 0.000 0.487 419 M N -0.485 118.915 119.600 -0.333 0.000 2.446 419 M HA 0.819 5.299 4.480 0.000 0.000 0.294 419 M C -1.278 174.726 176.300 -0.494 0.000 1.158 419 M CA -1.073 53.868 55.300 -0.598 0.000 0.899 419 M CB 2.362 34.245 32.600 -1.194 0.000 1.687 419 M HN 0.679 nan 8.290 nan 0.000 0.455 420 V N 2.516 122.110 119.914 -0.533 0.000 2.461 420 V HA 0.438 4.558 4.120 0.000 0.000 0.275 420 V C -0.696 175.222 176.094 -0.294 0.000 1.047 420 V CA 0.166 62.062 62.300 -0.673 0.000 0.955 420 V CB 1.165 32.738 31.823 -0.417 0.000 0.988 420 V HN 0.991 nan 8.190 nan 0.000 0.471 421 E N 5.017 125.063 120.200 -0.256 0.000 2.248 421 E HA 0.323 4.673 4.350 0.000 0.000 0.267 421 E C -0.527 175.973 176.600 -0.166 0.000 0.877 421 E CA -0.715 55.602 56.400 -0.138 0.000 0.759 421 E CB 1.687 31.322 29.700 -0.109 0.000 1.182 421 E HN 0.868 nan 8.360 nan 0.000 0.418 422 E N 3.343 123.343 120.200 -0.333 0.000 2.452 422 E HA -0.098 4.252 4.350 0.000 0.000 0.261 422 E C -0.305 176.102 176.600 -0.321 0.000 0.987 422 E CA -0.156 55.796 56.400 -0.746 0.000 0.926 422 E CB 0.464 29.587 29.700 -0.961 0.000 0.934 422 E HN 0.350 nan 8.360 nan 0.000 0.452 423 N N 4.441 123.014 118.700 -0.212 0.000 2.549 423 N HA -0.002 4.738 4.740 0.000 0.000 0.267 423 N C -1.251 174.227 175.510 -0.053 0.000 1.182 423 N CA 0.006 53.042 53.050 -0.024 0.000 1.019 423 N CB 0.160 38.744 38.487 0.161 0.000 1.380 423 N HN 0.313 nan 8.380 nan 0.000 0.505 424 K N 1.888 122.249 120.400 -0.064 0.000 2.338 424 K HA 0.079 4.399 4.320 0.000 0.000 0.290 424 K C 0.449 177.046 176.600 -0.005 0.000 1.069 424 K CA -0.261 55.998 56.287 -0.047 0.000 0.941 424 K CB 0.200 32.668 32.500 -0.054 0.000 1.023 424 K HN 0.549 nan 8.250 nan 0.000 0.477 425 T N -0.082 114.475 114.554 0.006 0.000 2.849 425 T HA 0.214 4.564 4.350 0.000 0.000 0.284 425 T C 0.462 175.160 174.700 -0.003 0.000 1.004 425 T CA -0.620 61.488 62.100 0.012 0.000 1.021 425 T CB 0.983 69.864 68.868 0.021 0.000 1.013 425 T HN 0.754 nan 8.240 nan 0.000 0.527 426 K N -0.957 119.438 120.400 -0.009 0.000 3.548 426 K HA -0.140 4.180 4.320 0.000 0.000 0.296 426 K C 0.261 176.848 176.600 -0.021 0.000 1.324 426 K CA 1.146 57.424 56.287 -0.014 0.000 0.976 426 K CB -1.912 30.583 32.500 -0.008 0.000 1.294 426 K HN 0.875 nan 8.250 nan 0.000 0.464 427 I N -1.327 119.226 120.570 -0.027 0.000 2.750 427 I HA 0.505 4.675 4.170 0.000 0.000 0.308 427 I C 0.287 176.370 176.117 -0.056 0.000 1.016 427 I CA -1.394 59.883 61.300 -0.038 0.000 1.098 427 I CB 1.243 39.221 38.000 -0.036 0.000 1.279 427 I HN -0.132 nan 8.210 nan 0.000 0.454 428 L N 3.491 124.673 121.223 -0.069 0.000 2.453 428 L HA 0.214 4.554 4.340 0.000 0.000 0.261 428 L C 1.392 178.175 176.870 -0.145 0.000 1.179 428 L CA -0.358 54.423 54.840 -0.099 0.000 0.813 428 L CB 0.712 42.716 42.059 -0.092 0.000 1.110 428 L HN 0.741 nan 8.230 nan 0.000 0.466 429 L N 0.604 121.701 121.223 -0.211 0.000 2.012 429 L HA -0.251 4.089 4.340 0.000 0.000 0.210 429 L C 2.563 179.281 176.870 -0.253 0.000 1.073 429 L CA 1.553 56.194 54.840 -0.331 0.000 0.748 429 L CB -0.038 41.764 42.059 -0.429 0.000 0.891 429 L HN 0.830 nan 8.230 nan 0.000 0.431 430 S N -0.490 115.089 115.700 -0.201 0.000 2.408 430 S HA -0.367 4.103 4.470 0.000 0.000 0.241 430 S C 1.767 176.315 174.600 -0.088 0.000 1.080 430 S CA 2.323 60.445 58.200 -0.129 0.000 1.109 430 S CB -0.319 62.822 63.200 -0.097 0.000 0.966 430 S HN 0.521 nan 8.310 nan 0.000 0.449 431 E N 0.232 120.381 120.200 -0.086 0.000 2.060 431 E HA 0.043 4.393 4.350 0.000 0.000 0.189 431 E C 2.232 178.799 176.600 -0.055 0.000 0.974 431 E CA 0.673 57.038 56.400 -0.057 0.000 0.808 431 E CB -0.244 29.427 29.700 -0.048 0.000 0.768 431 E HN 0.461 nan 8.360 nan 0.000 0.453 432 A N 1.365 124.136 122.820 -0.081 0.000 2.019 432 A HA -0.167 4.154 4.320 0.000 0.000 0.219 432 A C 2.103 179.667 177.584 -0.034 0.000 1.164 432 A CA 1.087 53.090 52.037 -0.058 0.000 0.644 432 A CB -0.476 18.481 19.000 -0.071 0.000 0.805 432 A HN 0.152 nan 8.150 nan 0.000 0.449 433 R N -0.349 120.111 120.500 -0.067 0.000 2.105 433 R HA -0.062 4.278 4.340 0.000 0.000 0.239 433 R C 0.421 176.743 176.300 0.036 0.000 1.135 433 R CA 0.946 57.045 56.100 -0.002 0.000 0.967 433 R CB -0.171 30.130 30.300 0.002 0.000 0.861 433 R HN 0.419 nan 8.270 nan 0.000 0.442 434 R N 2.578 123.088 120.500 0.016 0.000 3.710 434 R HA -0.001 4.339 4.340 0.000 0.000 0.201 434 R C -0.476 175.838 176.300 0.023 0.000 1.641 434 R CA -0.045 56.070 56.100 0.026 0.000 1.390 434 R CB -0.048 30.260 30.300 0.013 0.000 1.341 434 R HN 0.207 nan 8.270 nan 0.000 0.728 435 D N 1.060 121.482 120.400 0.037 0.000 3.057 435 D HA 0.048 4.688 4.640 0.000 0.000 0.246 435 D C 1.027 177.337 176.300 0.018 0.000 1.238 435 D CA -0.289 53.728 54.000 0.027 0.000 0.949 435 D CB 0.618 41.441 40.800 0.038 0.000 1.086 435 D HN 0.240 nan 8.370 nan 0.000 0.487 436 A N 1.126 123.951 122.820 0.008 0.000 1.927 436 A HA -0.292 4.028 4.320 0.000 0.000 0.220 436 A C 2.072 179.638 177.584 -0.029 0.000 1.185 436 A CA 1.398 53.429 52.037 -0.011 0.000 0.639 436 A CB -0.541 18.453 19.000 -0.010 0.000 0.820 436 A HN 0.447 nan 8.150 nan 0.000 0.451 437 E N -1.009 119.181 120.200 -0.017 0.000 2.097 437 E HA -0.247 4.103 4.350 0.000 0.000 0.196 437 E C 2.332 178.933 176.600 0.002 0.000 1.000 437 E CA 1.378 57.773 56.400 -0.008 0.000 0.804 437 E CB -0.132 29.570 29.700 0.003 0.000 0.740 437 E HN 0.640 nan 8.360 nan 0.000 0.454 438 R N -0.076 120.417 120.500 -0.011 0.000 2.090 438 R HA -0.089 4.251 4.340 0.000 0.000 0.228 438 R C 2.234 178.531 176.300 -0.005 0.000 1.110 438 R CA 1.604 57.699 56.100 -0.008 0.000 0.973 438 R CB -0.118 30.194 30.300 0.020 0.000 0.869 438 R HN 0.062 nan 8.270 nan 0.000 0.440 439 T N 0.702 115.205 114.554 -0.084 0.000 2.622 439 T HA -0.195 4.155 4.350 0.000 0.000 0.266 439 T C 1.203 175.634 174.700 -0.449 0.000 1.047 439 T CA 1.871 63.759 62.100 -0.353 0.000 1.159 439 T CB -0.548 68.146 68.868 -0.290 0.000 0.863 439 T HN 0.395 nan 8.240 nan 0.000 0.422 440 D N -0.424 119.829 120.400 -0.244 0.000 2.192 440 D HA -0.213 4.427 4.640 0.000 0.000 0.189 440 D C 1.787 178.032 176.300 -0.091 0.000 1.007 440 D CA 1.570 55.474 54.000 -0.160 0.000 0.859 440 D CB -0.298 40.459 40.800 -0.072 0.000 0.936 440 D HN 0.463 nan 8.370 nan 0.000 0.447 441 Y N 0.221 120.436 120.300 -0.142 0.000 2.069 441 Y HA -0.316 4.234 4.550 0.000 0.000 0.278 441 Y C 2.499 178.354 175.900 -0.076 0.000 1.175 441 Y CA 2.307 60.352 58.100 -0.092 0.000 1.134 441 Y CB -0.343 37.989 38.460 -0.213 0.000 0.965 441 Y HN 0.262 nan 8.280 nan 0.000 0.498 442 H N -0.364 118.730 119.070 0.040 0.000 2.395 442 H HA -0.110 4.446 4.556 0.000 0.000 0.299 442 H C 2.194 177.428 175.328 -0.158 0.000 1.070 442 H CA 1.690 57.731 56.048 -0.012 0.000 1.356 442 H CB -0.223 29.518 29.762 -0.034 0.000 1.401 442 H HN 0.560 nan 8.280 nan 0.000 0.524 443 Q N 0.821 120.458 119.800 -0.272 0.000 2.061 443 Q HA -0.145 4.196 4.340 0.000 0.000 0.204 443 Q C 2.220 178.178 176.000 -0.070 0.000 0.984 443 Q CA 1.406 57.098 55.803 -0.185 0.000 0.846 443 Q CB 0.074 28.649 28.738 -0.271 0.000 0.902 443 Q HN 0.372 nan 8.270 nan 0.000 0.421 444 K N -0.667 119.684 120.400 -0.081 0.000 2.097 444 K HA -0.144 4.176 4.320 0.000 0.000 0.205 444 K C 1.846 178.359 176.600 -0.145 0.000 1.050 444 K CA 1.207 57.429 56.287 -0.109 0.000 0.938 444 K CB -0.039 32.374 32.500 -0.146 0.000 0.718 444 K HN 0.275 nan 8.250 nan 0.000 0.442 445 H N 0.370 119.355 119.070 -0.142 0.000 2.428 445 H HA 0.021 4.577 4.556 0.000 0.000 0.296 445 H C 1.832 177.192 175.328 0.053 0.000 1.062 445 H CA 0.931 56.951 56.048 -0.047 0.000 1.350 445 H CB 0.026 29.774 29.762 -0.023 0.000 1.403 445 H HN 0.015 nan 8.280 nan 0.000 0.533 446 L N -0.313 120.966 121.223 0.094 0.000 2.056 446 L HA -0.146 4.194 4.340 0.000 0.000 0.207 446 L C 2.652 179.663 176.870 0.235 0.000 1.078 446 L CA 0.883 55.768 54.840 0.074 0.000 0.749 446 L CB -0.476 41.537 42.059 -0.078 0.000 0.901 446 L HN 0.335 nan 8.230 nan 0.000 0.433 447 A N -0.844 122.038 122.820 0.103 0.000 1.917 447 A HA -0.252 4.068 4.320 0.000 0.000 0.219 447 A C 2.512 180.103 177.584 0.012 0.000 1.182 447 A CA 2.308 54.362 52.037 0.030 0.000 0.633 447 A CB -0.724 18.262 19.000 -0.022 0.000 0.819 447 A HN 0.361 nan 8.150 nan 0.000 0.448 448 S N -0.862 114.850 115.700 0.019 0.000 2.382 448 S HA -0.112 4.358 4.470 0.000 0.000 0.228 448 S C 1.898 176.602 174.600 0.174 0.000 1.027 448 S CA 1.387 59.619 58.200 0.054 0.000 0.991 448 S CB -0.359 62.833 63.200 -0.015 0.000 0.823 448 S HN 0.358 nan 8.310 nan 0.000 0.469 449 V N 2.021 122.064 119.914 0.216 0.000 2.358 449 V HA -0.122 3.998 4.120 0.000 0.000 0.246 449 V C 2.545 178.775 176.094 0.227 0.000 1.047 449 V CA 1.715 64.197 62.300 0.304 0.000 1.035 449 V CB -0.632 31.469 31.823 0.462 0.000 0.658 449 V HN 0.417 nan 8.190 nan 0.000 0.452 450 R N 0.312 120.858 120.500 0.076 0.000 2.080 450 R HA -0.217 4.123 4.340 0.000 0.000 0.236 450 R C 2.024 178.263 176.300 -0.101 0.000 1.137 450 R CA 2.304 58.226 56.100 -0.297 0.000 0.943 450 R CB -0.647 29.257 30.300 -0.659 0.000 0.846 450 R HN 0.461 nan 8.270 nan 0.000 0.431 451 D N 0.487 120.879 120.400 -0.013 0.000 2.157 451 D HA -0.208 4.432 4.640 0.000 0.000 0.191 451 D C 1.740 178.195 176.300 0.258 0.000 1.004 451 D CA 1.979 56.017 54.000 0.065 0.000 0.854 451 D CB -0.361 40.413 40.800 -0.042 0.000 0.936 451 D HN 0.453 nan 8.370 nan 0.000 0.446 452 A N 0.108 123.116 122.820 0.314 0.000 1.930 452 A HA -0.112 4.208 4.320 0.000 0.000 0.217 452 A C 2.404 180.049 177.584 0.100 0.000 1.175 452 A CA 0.902 53.039 52.037 0.167 0.000 0.627 452 A CB -0.608 18.434 19.000 0.071 0.000 0.815 452 A HN 0.219 nan 8.150 nan 0.000 0.443 453 I N 0.090 120.718 120.570 0.096 0.000 2.202 453 I HA -0.223 3.947 4.170 0.000 0.000 0.242 453 I C 1.675 177.817 176.117 0.043 0.000 1.091 453 I CA 1.448 62.794 61.300 0.075 0.000 1.368 453 I CB -0.435 37.605 38.000 0.068 0.000 1.058 453 I HN 0.199 nan 8.210 nan 0.000 0.410 454 D N 0.635 121.044 120.400 0.015 0.000 2.221 454 D HA -0.178 4.462 4.640 0.000 0.000 0.204 454 D C 1.339 177.663 176.300 0.040 0.000 0.982 454 D CA 1.210 55.216 54.000 0.010 0.000 0.857 454 D CB -0.370 40.420 40.800 -0.017 0.000 0.934 454 D HN 0.313 nan 8.370 nan 0.000 0.475 455 D N -1.349 119.095 120.400 0.073 0.000 2.328 455 D HA 0.219 4.859 4.640 0.000 0.000 0.221 455 D C 1.494 177.823 176.300 0.049 0.000 1.072 455 D CA 0.538 54.585 54.000 0.078 0.000 0.850 455 D CB 0.560 41.443 40.800 0.138 0.000 0.922 455 D HN 0.269 nan 8.370 nan 0.000 0.516 456 G N 0.093 108.921 108.800 0.046 0.000 2.201 456 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 456 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 456 G C 0.325 175.255 174.900 0.050 0.000 0.994 456 G CA 0.105 45.232 45.100 0.045 0.000 0.644 456 G HN 0.388 nan 8.290 nan 0.000 0.508 457 V N 1.125 121.066 119.914 0.045 0.000 2.455 457 V HA 0.659 4.779 4.120 0.000 0.000 0.273 457 V C 0.620 176.763 176.094 0.082 0.000 1.045 457 V CA -0.192 62.142 62.300 0.056 0.000 0.976 457 V CB 1.169 33.011 31.823 0.032 0.000 0.993 457 V HN 0.279 nan 8.190 nan 0.000 0.475 458 N N 5.764 124.513 118.700 0.081 0.000 2.971 458 N HA 0.134 4.874 4.740 0.000 0.000 0.294 458 N C -0.494 175.046 175.510 0.050 0.000 1.210 458 N CA -0.022 53.073 53.050 0.074 0.000 1.157 458 N CB -0.364 38.162 38.487 0.065 0.000 1.450 458 N HN 0.621 nan 8.380 nan 0.000 0.527 459 V N 2.394 122.375 119.914 0.111 0.000 2.488 459 V HA 0.195 4.315 4.120 0.000 0.000 0.277 459 V C 1.228 177.373 176.094 0.084 0.000 1.046 459 V CA -0.205 62.163 62.300 0.114 0.000 0.986 459 V CB 1.435 33.452 31.823 0.323 0.000 0.989 459 V HN 0.352 nan 8.190 nan 0.000 0.475 460 K N 2.656 122.808 120.400 -0.414 0.000 2.413 460 K HA 0.419 4.739 4.320 0.000 0.000 0.204 460 K C 0.399 176.365 176.600 -1.057 0.000 1.041 460 K CA 0.327 56.256 56.287 -0.598 0.000 1.082 460 K CB 1.486 33.587 32.500 -0.664 0.000 0.871 460 K HN 0.970 nan 8.250 nan 0.000 0.535 461 G N 0.411 108.391 108.800 -1.366 0.000 2.387 461 G HA2 0.279 4.239 3.960 0.000 0.000 0.294 461 G HA3 0.279 4.239 3.960 0.000 0.000 0.294 461 G C -2.459 172.134 174.900 -0.511 0.000 1.509 461 G CA -0.718 43.554 45.100 -1.381 0.000 0.806 461 G HN 0.030 nan 8.290 nan 0.000 0.546 462 Y N 0.239 120.204 120.300 -0.558 0.000 2.361 462 Y HA 0.711 5.261 4.550 0.000 0.000 0.328 462 Y C -1.767 174.058 175.900 -0.124 0.000 1.044 462 Y CA -1.299 56.816 58.100 0.024 0.000 1.085 462 Y CB 1.569 40.255 38.460 0.377 0.000 1.194 462 Y HN 0.453 nan 8.280 nan 0.000 0.438 463 F N 5.773 125.625 119.950 -0.163 0.000 2.427 463 F HA 0.468 4.995 4.527 0.000 0.000 0.348 463 F C -0.314 175.423 175.800 -0.105 0.000 1.125 463 F CA -1.210 56.774 58.000 -0.027 0.000 0.989 463 F CB 1.307 40.304 39.000 -0.006 0.000 1.165 463 F HN 0.168 nan 8.300 nan 0.000 0.442 464 V N 3.864 123.848 119.914 0.117 0.000 2.599 464 V HA -0.118 4.002 4.120 0.000 0.000 0.300 464 V C -0.298 175.986 176.094 0.317 0.000 1.034 464 V CA -0.025 62.325 62.300 0.083 0.000 1.115 464 V CB 0.372 32.070 31.823 -0.209 0.000 0.934 464 V HN 0.747 nan 8.190 nan 0.000 0.485 465 W N 5.111 126.532 121.300 0.202 0.000 2.683 465 W HA 0.538 5.198 4.660 0.000 0.000 0.329 465 W C -0.008 176.715 176.519 0.339 0.000 1.037 465 W CA -0.738 56.752 57.345 0.241 0.000 1.232 465 W CB 2.289 31.889 29.460 0.234 0.000 1.390 465 W HN 0.695 nan 8.180 nan 0.000 0.465 466 S N 3.651 119.314 115.700 -0.063 0.000 2.687 466 S HA 0.327 4.797 4.470 0.000 0.000 0.283 466 S C 0.463 175.007 174.600 -0.093 0.000 1.170 466 S CA -0.614 57.236 58.200 -0.583 0.000 1.008 466 S CB 1.732 64.490 63.200 -0.736 0.000 1.026 466 S HN 0.466 nan 8.310 nan 0.000 0.541 467 F N 0.924 120.734 119.950 -0.233 0.000 2.075 467 F HA 0.229 4.756 4.527 0.000 0.000 0.297 467 F C 0.084 175.736 175.800 -0.246 0.000 1.113 467 F CA 0.434 58.316 58.000 -0.196 0.000 1.218 467 F CB -0.285 38.603 39.000 -0.186 0.000 0.984 467 F HN 0.487 nan 8.300 nan 0.000 0.472 468 F N 1.096 121.038 119.950 -0.014 0.000 2.425 468 F HA 0.263 4.790 4.527 0.000 0.000 0.331 468 F C 0.230 176.008 175.800 -0.036 0.000 1.085 468 F CA -1.504 56.441 58.000 -0.092 0.000 1.028 468 F CB 0.149 39.156 39.000 0.012 0.000 1.177 468 F HN -0.267 nan 8.300 nan 0.000 0.487 469 D N 2.831 123.340 120.400 0.182 0.000 2.531 469 D HA 0.026 4.666 4.640 0.000 0.000 0.239 469 D C -0.078 176.415 176.300 0.322 0.000 1.144 469 D CA 0.645 54.757 54.000 0.187 0.000 0.869 469 D CB 0.061 40.822 40.800 -0.065 0.000 1.160 469 D HN 0.684 nan 8.370 nan 0.000 0.484 470 N N 0.529 119.417 118.700 0.314 0.000 3.278 470 N HA 0.298 5.038 4.740 0.000 0.000 0.307 470 N C -0.659 174.847 175.510 -0.006 0.000 1.551 470 N CA -0.841 52.341 53.050 0.220 0.000 0.794 470 N CB 0.728 39.242 38.487 0.044 0.000 1.770 470 N HN 0.190 nan 8.380 nan 0.000 0.612 471 F N 1.012 120.730 119.950 -0.387 0.000 2.563 471 F HA 0.119 4.646 4.527 0.000 0.000 0.363 471 F C 0.386 175.703 175.800 -0.806 0.000 1.123 471 F CA 0.230 57.700 58.000 -0.883 0.000 1.307 471 F CB 0.488 38.995 39.000 -0.822 0.000 1.115 471 F HN 0.371 nan 8.300 nan 0.000 0.592 472 E N 6.621 125.952 120.200 -1.449 0.000 3.388 472 E HA 0.088 4.438 4.350 0.000 0.000 0.214 472 E C -0.274 175.755 176.600 -0.952 0.000 1.040 472 E CA -0.149 55.654 56.400 -0.994 0.000 1.327 472 E CB -0.314 29.171 29.700 -0.359 0.000 1.243 472 E HN 0.910 nan 8.360 nan 0.000 0.444 473 W N 0.946 121.350 121.300 -1.493 0.000 2.431 473 W HA -0.447 4.213 4.660 0.000 0.000 0.291 473 W C 1.667 177.965 176.519 -0.367 0.000 1.569 473 W CA 1.364 58.104 57.345 -1.009 0.000 1.575 473 W CB -1.674 27.270 29.460 -0.860 0.000 0.909 473 W HN 0.447 nan 8.180 nan 0.000 0.488 474 N N 0.281 119.205 118.700 0.374 0.000 2.520 474 N HA -0.059 4.681 4.740 0.000 0.000 0.185 474 N C 1.011 176.635 175.510 0.189 0.000 1.068 474 N CA 1.432 54.735 53.050 0.421 0.000 0.911 474 N CB -0.231 38.602 38.487 0.577 0.000 0.961 474 N HN 0.173 nan 8.380 nan 0.000 0.446 475 L N -0.123 121.126 121.223 0.044 0.000 2.585 475 L HA 0.361 4.701 4.340 0.000 0.000 0.226 475 L C 1.738 178.543 176.870 -0.108 0.000 1.113 475 L CA 0.768 55.614 54.840 0.011 0.000 0.876 475 L CB -1.032 41.060 42.059 0.055 0.000 1.072 475 L HN 0.440 nan 8.230 nan 0.000 0.468 476 G N 0.399 108.992 108.800 -0.346 0.000 2.602 476 G HA2 -0.403 3.557 3.960 0.000 0.000 0.310 476 G HA3 -0.403 3.557 3.960 0.000 0.000 0.310 476 G C 0.386 174.895 174.900 -0.651 0.000 1.183 476 G CA 0.708 45.567 45.100 -0.403 0.000 0.979 476 G HN 0.289 nan 8.290 nan 0.000 0.545 477 Y N 1.017 121.219 120.300 -0.163 0.000 2.713 477 Y HA 0.481 5.031 4.550 0.000 0.000 0.269 477 Y C 1.984 177.817 175.900 -0.111 0.000 1.106 477 Y CA 0.256 58.125 58.100 -0.385 0.000 1.174 477 Y CB 0.068 38.174 38.460 -0.590 0.000 1.186 477 Y HN 0.603 nan 8.280 nan 0.000 0.555 478 I N -2.169 118.452 120.570 0.085 0.000 3.793 478 I HA 0.209 4.379 4.170 0.000 0.000 0.315 478 I C 0.635 176.837 176.117 0.142 0.000 1.275 478 I CA -0.228 61.159 61.300 0.144 0.000 1.214 478 I CB -0.344 37.762 38.000 0.177 0.000 1.018 478 I HN 0.139 nan 8.210 nan 0.000 0.439 479 C N -0.309 119.090 119.300 0.164 0.000 3.285 479 C HA 0.772 5.232 4.460 0.000 0.000 0.320 479 C C -0.455 174.673 174.990 0.230 0.000 1.411 479 C CA -1.088 58.020 59.018 0.150 0.000 1.429 479 C CB 1.582 29.456 27.740 0.223 0.000 1.812 479 C HN 0.366 nan 8.230 nan 0.000 0.454 480 R N -0.379 120.201 120.500 0.134 0.000 2.628 480 R HA 0.498 4.838 4.340 0.000 0.000 0.288 480 R C -1.441 174.888 176.300 0.049 0.000 0.980 480 R CA -0.416 55.788 56.100 0.172 0.000 0.891 480 R CB 1.653 31.999 30.300 0.076 0.000 1.188 480 R HN 0.865 nan 8.270 nan 0.000 0.450 481 Y N -0.433 119.927 120.300 0.099 0.000 2.527 481 Y HA 0.271 4.821 4.550 0.000 0.000 0.247 481 Y C 1.212 177.160 175.900 0.080 0.000 1.138 481 Y CA -0.299 57.866 58.100 0.108 0.000 1.228 481 Y CB 1.435 39.994 38.460 0.165 0.000 1.252 481 Y HN 0.764 nan 8.280 nan 0.000 0.531 482 G N 0.748 109.653 108.800 0.175 0.000 2.572 482 G HA2 0.345 4.305 3.960 0.000 0.000 0.261 482 G HA3 0.345 4.305 3.960 0.000 0.000 0.261 482 G C 0.967 175.898 174.900 0.051 0.000 1.197 482 G CA -0.254 44.893 45.100 0.079 0.000 0.870 482 G HN 0.389 nan 8.290 nan 0.000 0.548 483 I N -1.827 118.725 120.570 -0.031 0.000 3.783 483 I HA 0.395 4.565 4.170 0.000 0.000 0.310 483 I C -0.246 175.801 176.117 -0.118 0.000 1.274 483 I CA -0.072 61.217 61.300 -0.018 0.000 1.294 483 I CB 0.193 38.222 38.000 0.048 0.000 1.051 483 I HN 0.005 nan 8.210 nan 0.000 0.435 484 I N 3.034 123.436 120.570 -0.281 0.000 2.339 484 I HA 0.274 4.444 4.170 0.000 0.000 0.290 484 I C 0.099 176.236 176.117 0.034 0.000 0.994 484 I CA -0.317 60.872 61.300 -0.185 0.000 1.191 484 I CB 0.449 38.192 38.000 -0.429 0.000 1.343 484 I HN 0.176 nan 8.210 nan 0.000 0.458 485 H N 6.418 125.501 119.070 0.022 0.000 2.886 485 H HA 0.275 4.831 4.556 0.000 0.000 0.329 485 H C -1.271 174.075 175.328 0.029 0.000 1.044 485 H CA 0.265 56.325 56.048 0.021 0.000 1.456 485 H CB 1.174 30.959 29.762 0.038 0.000 1.464 485 H HN 0.280 nan 8.280 nan 0.000 0.573 486 V N 6.207 125.869 119.914 -0.419 0.000 2.487 486 V HA 0.013 4.133 4.120 0.000 0.000 0.298 486 V C 0.220 175.964 176.094 -0.584 0.000 1.028 486 V CA -1.031 61.095 62.300 -0.290 0.000 0.860 486 V CB 1.722 33.459 31.823 -0.142 0.000 0.991 486 V HN 0.774 nan 8.190 nan 0.000 0.427 487 D N 3.134 123.399 120.400 -0.224 0.000 2.358 487 D HA 0.072 4.712 4.640 0.000 0.000 0.258 487 D C 0.623 176.800 176.300 -0.205 0.000 1.223 487 D CA 0.250 54.126 54.000 -0.207 0.000 0.886 487 D CB 0.774 41.532 40.800 -0.070 0.000 1.120 487 D HN 0.616 nan 8.370 nan 0.000 0.482 488 Y N 2.632 122.847 120.300 -0.143 0.000 2.574 488 Y HA -0.109 4.441 4.550 0.000 0.000 0.294 488 Y C 2.311 177.972 175.900 -0.398 0.000 1.142 488 Y CA 0.295 58.267 58.100 -0.212 0.000 1.314 488 Y CB 0.497 38.824 38.460 -0.222 0.000 0.991 488 Y HN 0.335 nan 8.280 nan 0.000 0.555 489 K N -0.439 119.780 120.400 -0.300 0.000 2.161 489 K HA -0.054 4.266 4.320 0.000 0.000 0.205 489 K C 2.301 178.349 176.600 -0.920 0.000 1.035 489 K CA 1.003 56.987 56.287 -0.506 0.000 0.970 489 K CB -0.017 32.309 32.500 -0.290 0.000 0.866 489 K HN 0.108 nan 8.250 nan 0.000 0.461 490 S N 0.008 115.354 115.700 -0.590 0.000 2.461 490 S HA -0.059 4.411 4.470 0.000 0.000 0.228 490 S C 0.797 175.138 174.600 -0.432 0.000 1.005 490 S CA 0.578 58.498 58.200 -0.467 0.000 0.942 490 S CB -0.543 62.539 63.200 -0.197 0.000 0.776 490 S HN 0.418 nan 8.310 nan 0.000 0.514 491 F N 0.138 120.061 119.950 -0.044 0.000 2.794 491 F HA -0.170 4.357 4.527 0.000 0.000 0.335 491 F C 0.358 176.130 175.800 -0.047 0.000 0.653 491 F CA 0.519 58.486 58.000 -0.055 0.000 1.266 491 F CB -2.270 36.696 39.000 -0.057 0.000 1.666 491 F HN 0.239 nan 8.300 nan 0.000 0.314 492 E N 1.956 122.207 120.200 0.084 0.000 2.414 492 E HA 0.236 4.586 4.350 0.000 0.000 0.263 492 E C 0.370 177.041 176.600 0.119 0.000 1.000 492 E CA 0.142 56.596 56.400 0.090 0.000 0.914 492 E CB 0.610 30.348 29.700 0.063 0.000 0.948 492 E HN 0.202 nan 8.360 nan 0.000 0.444 493 R N 1.927 122.509 120.500 0.137 0.000 2.474 493 R HA 0.400 4.740 4.340 0.000 0.000 0.295 493 R C -1.228 175.221 176.300 0.248 0.000 0.980 493 R CA -0.410 55.792 56.100 0.171 0.000 0.934 493 R CB 0.897 31.285 30.300 0.147 0.000 1.101 493 R HN 0.455 nan 8.270 nan 0.000 0.469 494 Y N 3.383 123.751 120.300 0.115 0.000 2.479 494 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 494 Y C -2.473 173.468 175.900 0.068 0.000 1.055 494 Y CA -2.325 55.819 58.100 0.074 0.000 1.023 494 Y CB 2.302 40.779 38.460 0.029 0.000 1.287 494 Y HN 0.511 nan 8.280 nan 0.000 0.447 495 P HA 0.155 nan 4.420 nan 0.000 0.276 495 P C -1.153 176.190 177.300 0.071 0.000 1.230 495 P CA -0.089 62.955 63.100 -0.092 0.000 0.776 495 P CB 1.339 32.934 31.700 -0.175 0.000 0.888 496 K N 1.889 122.344 120.400 0.092 0.000 2.090 496 K HA 0.116 4.436 4.320 0.000 0.000 0.250 496 K C 1.589 178.260 176.600 0.117 0.000 1.004 496 K CA -0.610 55.750 56.287 0.121 0.000 0.919 496 K CB 0.537 33.105 32.500 0.113 0.000 1.045 496 K HN 0.345 nan 8.250 nan 0.000 0.471 497 E N 0.731 121.002 120.200 0.119 0.000 2.130 497 E HA -0.212 4.138 4.350 0.000 0.000 0.196 497 E C 1.946 178.661 176.600 0.191 0.000 0.998 497 E CA 1.882 58.363 56.400 0.134 0.000 0.806 497 E CB -0.357 29.409 29.700 0.109 0.000 0.738 497 E HN 0.707 nan 8.360 nan 0.000 0.459 498 S N 0.770 116.582 115.700 0.187 0.000 2.370 498 S HA -0.130 4.340 4.470 0.000 0.000 0.226 498 S C 2.234 177.050 174.600 0.360 0.000 1.033 498 S CA 1.391 59.756 58.200 0.276 0.000 1.011 498 S CB -0.294 63.032 63.200 0.210 0.000 0.852 498 S HN 0.268 nan 8.310 nan 0.000 0.457 499 A N 1.403 124.361 122.820 0.230 0.000 1.972 499 A HA 0.103 4.423 4.320 0.000 0.000 0.219 499 A C 2.180 179.890 177.584 0.209 0.000 1.169 499 A CA 1.433 53.598 52.037 0.213 0.000 0.635 499 A CB -0.736 18.316 19.000 0.087 0.000 0.810 499 A HN 0.595 nan 8.150 nan 0.000 0.446 500 I N -2.520 118.162 120.570 0.188 0.000 2.406 500 I HA -0.173 3.997 4.170 0.000 0.000 0.249 500 I C 2.224 178.454 176.117 0.188 0.000 1.122 500 I CA 1.080 62.469 61.300 0.148 0.000 1.431 500 I CB -0.203 37.868 38.000 0.118 0.000 1.087 500 I HN 0.736 nan 8.210 nan 0.000 0.424 501 W N 0.652 122.026 121.300 0.122 0.000 2.355 501 W HA -0.318 4.342 4.660 0.000 0.000 0.309 501 W C 2.460 179.108 176.519 0.215 0.000 1.206 501 W CA 1.446 58.876 57.345 0.143 0.000 1.284 501 W CB -0.679 28.855 29.460 0.124 0.000 1.145 501 W HN 0.137 nan 8.180 nan 0.000 0.502 502 Y N 2.058 122.202 120.300 -0.260 0.000 2.165 502 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 502 Y C 2.725 178.399 175.900 -0.376 0.000 1.155 502 Y CA 2.513 60.237 58.100 -0.626 0.000 1.164 502 Y CB -1.099 37.279 38.460 -0.136 0.000 0.978 502 Y HN 0.112 nan 8.280 nan 0.000 0.513 503 K N 0.032 120.362 120.400 -0.116 0.000 2.044 503 K HA -0.273 4.047 4.320 0.000 0.000 0.210 503 K C 1.776 178.250 176.600 -0.209 0.000 1.049 503 K CA 2.167 58.362 56.287 -0.153 0.000 0.927 503 K CB -0.329 32.142 32.500 -0.047 0.000 0.713 503 K HN 0.384 nan 8.250 nan 0.000 0.443 504 N N -0.241 118.350 118.700 -0.182 0.000 2.106 504 N HA -0.130 4.610 4.740 0.000 0.000 0.188 504 N C 1.548 176.907 175.510 -0.252 0.000 1.029 504 N CA 1.392 54.343 53.050 -0.165 0.000 0.848 504 N CB -0.263 38.183 38.487 -0.068 0.000 1.007 504 N HN 0.182 nan 8.380 nan 0.000 0.423 505 F N 1.523 121.121 119.950 -0.587 0.000 2.069 505 F HA -0.127 4.400 4.527 0.000 0.000 0.298 505 F C 1.818 177.285 175.800 -0.555 0.000 1.113 505 F CA 1.367 58.998 58.000 -0.616 0.000 1.214 505 F CB -0.301 38.086 39.000 -1.021 0.000 0.978 505 F HN -0.013 nan 8.300 nan 0.000 0.474 506 I N 0.366 120.598 120.570 -0.562 0.000 2.361 506 I HA -0.297 3.873 4.170 0.000 0.000 0.251 506 I C 2.523 178.401 176.117 -0.398 0.000 1.133 506 I CA 1.180 62.139 61.300 -0.568 0.000 1.413 506 I CB -0.780 36.919 38.000 -0.503 0.000 1.073 506 I HN 0.286 nan 8.210 nan 0.000 0.424 507 A N 0.649 123.276 122.820 -0.322 0.000 2.119 507 A HA 0.023 4.343 4.320 0.000 0.000 0.217 507 A C 2.331 179.793 177.584 -0.203 0.000 1.153 507 A CA 1.083 52.991 52.037 -0.214 0.000 0.692 507 A CB -1.086 17.817 19.000 -0.160 0.000 0.799 507 A HN 0.451 nan 8.150 nan 0.000 0.458 508 G N -1.295 107.338 108.800 -0.278 0.000 2.564 508 G HA2 0.264 4.224 3.960 0.000 0.000 0.217 508 G HA3 0.264 4.224 3.960 0.000 0.000 0.217 508 G C 0.634 175.433 174.900 -0.168 0.000 1.120 508 G CA 1.810 46.775 45.100 -0.225 0.000 0.752 508 G HN 1.097 nan 8.290 nan 0.000 0.558 509 K N 0.000 120.312 120.400 -0.147 0.000 2.780 509 K HA 0.000 4.320 4.320 0.000 0.000 0.191 509 K CA 0.000 nan 56.287 nan 0.000 0.838 509 K CB 0.000 nan 32.500 nan 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543