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 1y42_1_X DATA FIRST_RESID 39 DATA SEQUENCE PKYTAKINEA EENWQARAEA IKKGKKQNTW DLFEERGYVK DTAGTKEHIA DATA SEQUENCE ELMRTRRIGA YVGIDPTAPS LHVGHLLPLM PLFWMYLEGY KAFTLIGGST DATA SEQUENCE AKIGDPTGXX XXXXXXXXXD ATMNMTKIHY QLKKLWENVD TQMRARGYEA DATA SEQUENCE DWARKRGIVN NNHWWNKQPM LEVLRRVGHA LRIGPMLSRD TVKNKMTQGD DATA SEQUENCE GVSFAEFTYP IMQGWDWFEL FYQQGVQMQI GGSDQYGNII SGLEVVKAAR DATA SEQUENCE ESEPDPQERK YVTPKTALDE CVGFTVPLLT DSSGAKFGKS AGNAIWLDPY DATA SEQUENCE QTSVFDFYGY FVRRSDQEVE NLLKLFTFMP ISEITKTMEE HIKDPSKRVA DATA SEQUENCE QHTLAREVVT LVHGKQEASA AEDQHRMMYT G 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.302 177.300 0.004 0.000 1.155 39 P CA 0.000 63.107 63.100 0.011 0.000 0.800 39 P CB 0.000 31.703 31.700 0.005 0.000 0.726 40 K N -0.894 119.517 120.400 0.017 0.000 2.202 40 K HA 0.075 4.388 4.320 -0.011 0.000 0.201 40 K C 2.192 178.769 176.600 -0.037 0.000 1.051 40 K CA 0.674 56.948 56.287 -0.022 0.000 0.977 40 K CB -0.551 31.938 32.500 -0.019 0.000 0.792 40 K HN 0.105 nan 8.250 nan 0.000 0.469 41 Y N 3.232 123.493 120.300 -0.065 0.000 2.207 41 Y HA -0.198 4.346 4.550 -0.011 0.000 0.287 41 Y C 1.996 177.849 175.900 -0.077 0.000 1.156 41 Y CA 2.013 60.093 58.100 -0.033 0.000 1.182 41 Y CB -0.303 38.200 38.460 0.072 0.000 0.979 41 Y HN 0.070 nan 8.280 nan 0.000 0.521 42 T N 0.236 114.818 114.554 0.046 0.000 2.777 42 T HA -0.160 4.183 4.350 -0.011 0.000 0.266 42 T C 2.139 176.761 174.700 -0.130 0.000 1.040 42 T CA 1.333 63.424 62.100 -0.016 0.000 1.141 42 T CB -0.726 68.164 68.868 0.036 0.000 0.868 42 T HN 0.471 nan 8.240 nan 0.000 0.444 43 A N 1.889 124.621 122.820 -0.148 0.000 1.877 43 A HA -0.149 4.164 4.320 -0.011 0.000 0.216 43 A C 2.255 179.664 177.584 -0.291 0.000 1.186 43 A CA 1.696 53.628 52.037 -0.174 0.000 0.620 43 A CB -0.469 18.440 19.000 -0.153 0.000 0.822 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 K N -0.452 119.650 120.400 -0.496 0.000 2.057 44 K HA -0.068 4.245 4.320 -0.011 0.000 0.207 44 K C 1.817 177.995 176.600 -0.705 0.000 1.049 44 K CA 1.351 57.118 56.287 -0.866 0.000 0.931 44 K CB -0.294 31.179 32.500 -1.711 0.000 0.714 44 K HN 0.399 nan 8.250 nan 0.000 0.440 45 I N 2.110 122.366 120.570 -0.523 0.000 2.226 45 I HA -0.276 3.887 4.170 -0.011 0.000 0.245 45 I C 1.733 177.800 176.117 -0.084 0.000 1.100 45 I CA 1.416 62.620 61.300 -0.161 0.000 1.374 45 I CB -1.026 36.887 38.000 -0.144 0.000 1.057 45 I HN 0.247 nan 8.210 nan 0.000 0.413 46 N N 0.734 119.368 118.700 -0.110 0.000 2.120 46 N HA -0.221 4.513 4.740 -0.011 0.000 0.188 46 N C 1.814 177.296 175.510 -0.046 0.000 1.024 46 N CA 1.143 54.159 53.050 -0.056 0.000 0.852 46 N CB -0.340 38.114 38.487 -0.055 0.000 1.003 46 N HN 0.474 nan 8.380 nan 0.000 0.424 47 E N 0.905 121.050 120.200 -0.092 0.000 2.077 47 E HA -0.109 4.235 4.350 -0.011 0.000 0.193 47 E C 1.788 178.391 176.600 0.005 0.000 0.989 47 E CA 0.937 57.301 56.400 -0.061 0.000 0.800 47 E CB 0.012 29.644 29.700 -0.113 0.000 0.746 47 E HN 0.280 nan 8.360 nan 0.000 0.452 48 A N 1.018 123.853 122.820 0.024 0.000 1.883 48 A HA -0.271 4.042 4.320 -0.011 0.000 0.217 48 A C 2.263 179.929 177.584 0.137 0.000 1.186 48 A CA 2.655 54.763 52.037 0.119 0.000 0.624 48 A CB -1.185 17.925 19.000 0.185 0.000 0.822 48 A HN 0.497 nan 8.150 nan 0.000 0.444 49 E N -0.565 119.692 120.200 0.095 0.000 2.106 49 E HA -0.103 4.240 4.350 -0.011 0.000 0.192 49 E C 1.811 178.498 176.600 0.145 0.000 0.984 49 E CA 1.562 58.038 56.400 0.128 0.000 0.806 49 E CB -0.861 28.885 29.700 0.077 0.000 0.750 49 E HN 0.711 nan 8.360 nan 0.000 0.458 50 E N 0.483 120.736 120.200 0.087 0.000 2.072 50 E HA -0.153 4.191 4.350 -0.011 0.000 0.191 50 E C 2.090 178.733 176.600 0.071 0.000 0.985 50 E CA 0.912 57.350 56.400 0.063 0.000 0.801 50 E CB -0.637 29.079 29.700 0.027 0.000 0.750 50 E HN 0.828 nan 8.360 nan 0.000 0.452 51 N N -0.594 118.159 118.700 0.089 0.000 2.104 51 N HA -0.147 4.586 4.740 -0.011 0.000 0.190 51 N C 1.751 177.326 175.510 0.109 0.000 1.024 51 N CA 1.277 54.379 53.050 0.086 0.000 0.853 51 N CB -0.175 38.378 38.487 0.110 0.000 1.008 51 N HN 0.400 nan 8.380 nan 0.000 0.424 52 W N 1.859 123.148 121.300 -0.018 0.000 2.363 52 W HA -0.136 4.518 4.660 -0.010 0.000 0.296 52 W C 1.671 178.184 176.519 -0.010 0.000 1.212 52 W CA 1.052 58.380 57.345 -0.027 0.000 1.260 52 W CB 0.118 29.561 29.460 -0.027 0.000 1.131 52 W HN 0.196 nan 8.180 nan 0.000 0.530 53 Q N 0.035 119.900 119.800 0.108 0.000 2.123 53 Q HA -0.095 4.238 4.340 -0.011 0.000 0.199 53 Q C 2.360 178.333 176.000 -0.045 0.000 0.966 53 Q CA 1.645 57.467 55.803 0.031 0.000 0.845 53 Q CB -1.069 27.712 28.738 0.072 0.000 0.907 53 Q HN 0.299 nan 8.270 nan 0.000 0.439 54 A N 1.281 124.074 122.820 -0.044 0.000 1.902 54 A HA -0.214 4.099 4.320 -0.011 0.000 0.217 54 A C 2.204 179.713 177.584 -0.126 0.000 1.181 54 A CA 1.621 53.619 52.037 -0.065 0.000 0.623 54 A CB -0.559 18.414 19.000 -0.045 0.000 0.818 54 A HN 0.290 nan 8.150 nan 0.000 0.443 55 R N -0.308 120.067 120.500 -0.209 0.000 2.096 55 R HA -0.187 4.147 4.340 -0.011 0.000 0.240 55 R C 2.301 178.406 176.300 -0.325 0.000 1.139 55 R CA 1.712 57.611 56.100 -0.335 0.000 0.952 55 R CB -0.479 29.453 30.300 -0.614 0.000 0.854 55 R HN 0.446 nan 8.270 nan 0.000 0.436 56 A N 0.556 123.175 122.820 -0.334 0.000 1.908 56 A HA -0.228 4.085 4.320 -0.011 0.000 0.218 56 A C 2.003 179.523 177.584 -0.107 0.000 1.181 56 A CA 1.883 53.799 52.037 -0.202 0.000 0.627 56 A CB -0.536 18.399 19.000 -0.108 0.000 0.818 56 A HN 0.479 nan 8.150 nan 0.000 0.445 57 E N 0.027 120.174 120.200 -0.088 0.000 2.072 57 E HA 0.022 4.365 4.350 -0.011 0.000 0.190 57 E C 2.072 178.637 176.600 -0.058 0.000 0.982 57 E CA 1.374 57.741 56.400 -0.054 0.000 0.803 57 E CB -0.523 29.153 29.700 -0.040 0.000 0.755 57 E HN 0.451 nan 8.360 nan 0.000 0.453 58 A N 0.644 123.417 122.820 -0.078 0.000 1.917 58 A HA -0.202 4.111 4.320 -0.011 0.000 0.219 58 A C 2.346 179.890 177.584 -0.067 0.000 1.182 58 A CA 1.711 53.704 52.037 -0.073 0.000 0.633 58 A CB -0.795 18.151 19.000 -0.091 0.000 0.819 58 A HN 0.359 nan 8.150 nan 0.000 0.448 59 I N -0.720 119.801 120.570 -0.082 0.000 2.142 59 I HA -0.270 3.893 4.170 -0.011 0.000 0.240 59 I C 2.538 178.635 176.117 -0.034 0.000 1.078 59 I CA 1.896 63.161 61.300 -0.059 0.000 1.343 59 I CB -0.285 37.673 38.000 -0.069 0.000 1.046 59 I HN 0.392 nan 8.210 nan 0.000 0.405 60 K N 1.560 121.941 120.400 -0.031 0.000 2.074 60 K HA -0.224 4.090 4.320 -0.011 0.000 0.209 60 K C 1.864 178.454 176.600 -0.016 0.000 1.048 60 K CA 1.694 57.971 56.287 -0.016 0.000 0.926 60 K CB 0.001 32.493 32.500 -0.014 0.000 0.713 60 K HN 0.217 nan 8.250 nan 0.000 0.444 61 K N -1.097 119.289 120.400 -0.023 0.000 2.487 61 K HA 0.043 4.356 4.320 -0.011 0.000 0.192 61 K C 0.792 177.380 176.600 -0.020 0.000 1.027 61 K CA 0.543 56.818 56.287 -0.020 0.000 1.054 61 K CB 0.406 32.892 32.500 -0.023 0.000 0.824 61 K HN 0.505 nan 8.250 nan 0.000 0.510 62 G N 1.861 110.648 108.800 -0.023 0.000 2.143 62 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.249 62 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.249 62 G C 0.677 175.561 174.900 -0.026 0.000 0.981 62 G CA 0.487 45.574 45.100 -0.022 0.000 0.665 62 G HN 0.304 nan 8.290 nan 0.000 0.528 63 K N -0.523 119.858 120.400 -0.032 0.000 2.296 63 K HA 0.081 4.394 4.320 -0.011 0.000 0.200 63 K C 1.032 177.609 176.600 -0.039 0.000 1.048 63 K CA 1.191 57.458 56.287 -0.034 0.000 0.966 63 K CB 0.176 32.653 32.500 -0.037 0.000 0.754 63 K HN 0.306 nan 8.250 nan 0.000 0.466 64 K N 1.294 121.667 120.400 -0.045 0.000 2.482 64 K HA 0.107 4.420 4.320 -0.011 0.000 0.251 64 K C -1.440 175.134 176.600 -0.043 0.000 0.936 64 K CA -0.579 55.678 56.287 -0.050 0.000 0.791 64 K CB 1.823 34.278 32.500 -0.076 0.000 1.213 64 K HN -0.164 nan 8.250 nan 0.000 0.428 65 Q N 3.169 122.948 119.800 -0.035 0.000 2.296 65 Q HA 0.096 4.429 4.340 -0.011 0.000 0.262 65 Q C -0.572 175.410 176.000 -0.030 0.000 0.981 65 Q CA -0.003 55.779 55.803 -0.035 0.000 0.905 65 Q CB 0.468 29.178 28.738 -0.046 0.000 1.186 65 Q HN 0.760 nan 8.270 nan 0.000 0.399 66 N N 2.273 120.964 118.700 -0.015 0.000 2.359 66 N HA -0.083 4.650 4.740 -0.011 0.000 0.261 66 N C 0.556 176.049 175.510 -0.027 0.000 1.267 66 N CA 0.079 53.140 53.050 0.018 0.000 0.864 66 N CB 0.680 39.211 38.487 0.073 0.000 1.063 66 N HN 0.623 nan 8.380 nan 0.000 0.474 67 T N 3.678 118.225 114.554 -0.011 0.000 2.721 67 T HA -0.246 4.097 4.350 -0.011 0.000 0.268 67 T C 1.452 175.800 174.700 -0.586 0.000 1.038 67 T CA 1.039 63.013 62.100 -0.211 0.000 1.145 67 T CB -0.300 68.547 68.868 -0.035 0.000 0.858 67 T HN 0.703 nan 8.240 nan 0.000 0.459 68 W N 2.412 123.432 121.300 -0.466 0.000 2.318 68 W HA -0.189 4.465 4.660 -0.011 0.000 0.313 68 W C 1.358 177.739 176.519 -0.231 0.000 1.221 68 W CA 1.556 58.674 57.345 -0.379 0.000 1.266 68 W CB -0.236 29.139 29.460 -0.142 0.000 1.150 68 W HN 0.288 nan 8.180 nan 0.000 0.496 69 D N 0.795 121.080 120.400 -0.191 0.000 2.178 69 D HA -0.182 4.451 4.640 -0.011 0.000 0.202 69 D C 2.212 178.334 176.300 -0.296 0.000 0.974 69 D CA 1.274 55.139 54.000 -0.225 0.000 0.841 69 D CB -0.643 40.120 40.800 -0.062 0.000 0.953 69 D HN 0.287 nan 8.370 nan 0.000 0.478 70 L N 0.055 121.094 121.223 -0.307 0.000 2.012 70 L HA -0.199 4.134 4.340 -0.011 0.000 0.210 70 L C 2.363 179.060 176.870 -0.288 0.000 1.073 70 L CA 1.328 55.971 54.840 -0.328 0.000 0.748 70 L CB -0.408 41.437 42.059 -0.358 0.000 0.891 70 L HN -0.048 nan 8.230 nan 0.000 0.431 71 F N 0.154 119.853 119.950 -0.418 0.000 2.091 71 F HA -0.278 4.242 4.527 -0.013 0.000 0.299 71 F C 2.636 178.107 175.800 -0.549 0.000 1.103 71 F CA 1.267 59.012 58.000 -0.425 0.000 1.228 71 F CB -0.261 38.279 39.000 -0.766 0.000 0.984 71 F HN 0.210 nan 8.300 nan 0.000 0.477 72 E N 0.243 120.146 120.200 -0.495 0.000 2.051 72 E HA -0.254 4.089 4.350 -0.011 0.000 0.192 72 E C 1.971 178.392 176.600 -0.299 0.000 0.991 72 E CA 1.200 57.350 56.400 -0.415 0.000 0.799 72 E CB -0.363 29.097 29.700 -0.399 0.000 0.748 72 E HN 0.511 nan 8.360 nan 0.000 0.449 73 E N 0.899 120.932 120.200 -0.279 0.000 2.110 73 E HA -0.171 4.173 4.350 -0.011 0.000 0.193 73 E C 2.019 178.447 176.600 -0.288 0.000 0.988 73 E CA 0.869 57.125 56.400 -0.240 0.000 0.804 73 E CB 0.153 29.725 29.700 -0.213 0.000 0.745 73 E HN 0.084 nan 8.360 nan 0.000 0.458 74 R N -1.389 118.876 120.500 -0.391 0.000 2.240 74 R HA 0.062 4.395 4.340 -0.011 0.000 0.203 74 R C 1.134 177.053 176.300 -0.636 0.000 1.011 74 R CA 0.642 56.424 56.100 -0.531 0.000 1.007 74 R CB 0.563 30.430 30.300 -0.721 0.000 0.911 74 R HN 0.309 nan 8.270 nan 0.000 0.468 75 G N 0.003 108.484 108.800 -0.531 0.000 2.138 75 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.193 75 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.193 75 G C 0.179 174.860 174.900 -0.365 0.000 0.998 75 G CA -0.325 44.534 45.100 -0.403 0.000 0.668 75 G HN 0.268 nan 8.290 nan 0.000 0.516 76 Y N -0.004 120.150 120.300 -0.243 0.000 2.516 76 Y HA 0.292 4.838 4.550 -0.007 0.000 0.291 76 Y C 1.762 177.577 175.900 -0.141 0.000 1.131 76 Y CA 0.358 58.326 58.100 -0.220 0.000 1.281 76 Y CB 0.295 38.584 38.460 -0.285 0.000 1.013 76 Y HN 0.199 nan 8.280 nan 0.000 0.554 77 V N 1.517 121.373 119.914 -0.097 0.000 2.364 77 V HA 0.146 4.259 4.120 -0.011 0.000 0.272 77 V C 0.791 176.878 176.094 -0.013 0.000 1.036 77 V CA -0.691 61.555 62.300 -0.090 0.000 0.880 77 V CB 1.436 33.081 31.823 -0.296 0.000 0.991 77 V HN 0.148 nan 8.190 nan 0.000 0.460 78 K N 3.119 123.553 120.400 0.057 0.000 2.183 78 K HA 0.204 4.517 4.320 -0.011 0.000 0.218 78 K C 0.004 176.580 176.600 -0.040 0.000 1.025 78 K CA 0.071 56.353 56.287 -0.010 0.000 0.944 78 K CB 0.474 32.958 32.500 -0.027 0.000 0.936 78 K HN 0.666 nan 8.250 nan 0.000 0.460 79 D N 1.016 121.364 120.400 -0.086 0.000 2.252 79 D HA 0.181 4.814 4.640 -0.011 0.000 0.245 79 D C -0.910 175.394 176.300 0.007 0.000 1.009 79 D CA -0.161 53.679 54.000 -0.266 0.000 0.870 79 D CB 2.111 42.342 40.800 -0.948 0.000 1.251 79 D HN 0.399 nan 8.370 nan 0.000 0.460 80 T N -2.233 112.377 114.554 0.094 0.000 2.841 80 T HA 0.700 5.043 4.350 -0.011 0.000 0.283 80 T C -0.585 174.334 174.700 0.366 0.000 1.000 80 T CA -0.969 61.298 62.100 0.277 0.000 0.977 80 T CB 1.681 70.678 68.868 0.216 0.000 0.979 80 T HN 0.279 nan 8.240 nan 0.000 0.446 81 A N 2.310 125.354 122.820 0.374 0.000 2.341 81 A HA 0.858 5.172 4.320 -0.011 0.000 0.326 81 A C 0.835 178.512 177.584 0.155 0.000 1.402 81 A CA -0.077 52.128 52.037 0.280 0.000 0.957 81 A CB -0.742 18.414 19.000 0.260 0.000 1.151 81 A HN 2.193 nan 8.150 nan 0.000 0.533 82 G N 1.508 110.377 108.800 0.116 0.000 2.640 82 G HA2 0.360 4.314 3.960 -0.011 0.000 0.686 82 G HA3 0.360 4.314 3.960 -0.011 0.000 0.686 82 G C -0.195 174.733 174.900 0.047 0.000 1.229 82 G CA -0.363 44.773 45.100 0.061 0.000 0.796 82 G HN 1.882 nan 8.290 nan 0.000 0.654 83 T N -0.585 114.020 114.554 0.085 0.000 2.856 83 T HA 0.413 4.756 4.350 -0.011 0.000 0.306 83 T C 1.553 176.202 174.700 -0.086 0.000 1.062 83 T CA 0.621 62.743 62.100 0.037 0.000 1.083 83 T CB 1.364 70.266 68.868 0.056 0.000 0.984 83 T HN 0.728 nan 8.240 nan 0.000 0.542 84 K N 0.798 121.137 120.400 -0.102 0.000 2.147 84 K HA -0.116 4.197 4.320 -0.011 0.000 0.205 84 K C 2.202 178.583 176.600 -0.364 0.000 1.049 84 K CA 1.521 57.631 56.287 -0.295 0.000 0.936 84 K CB -0.077 32.458 32.500 0.059 0.000 0.722 84 K HN 0.646 nan 8.250 nan 0.000 0.446 85 E N -0.172 119.948 120.200 -0.133 0.000 2.072 85 E HA -0.180 4.164 4.350 -0.011 0.000 0.191 85 E C 1.853 178.422 176.600 -0.052 0.000 0.985 85 E CA 1.022 57.374 56.400 -0.080 0.000 0.801 85 E CB -0.250 29.439 29.700 -0.018 0.000 0.750 85 E HN 0.272 nan 8.360 nan 0.000 0.452 86 H N 0.943 119.925 119.070 -0.148 0.000 2.265 86 H HA -0.115 4.434 4.556 -0.012 0.000 0.295 86 H C 1.917 177.139 175.328 -0.176 0.000 1.084 86 H CA 1.879 57.855 56.048 -0.121 0.000 1.261 86 H CB -0.525 29.184 29.762 -0.088 0.000 1.360 86 H HN 0.151 nan 8.280 nan 0.000 0.487 87 I N 0.230 120.616 120.570 -0.307 0.000 2.226 87 I HA -0.246 3.917 4.170 -0.011 0.000 0.245 87 I C 2.883 178.763 176.117 -0.395 0.000 1.100 87 I CA 0.995 62.004 61.300 -0.485 0.000 1.374 87 I CB -0.658 36.832 38.000 -0.850 0.000 1.057 87 I HN 0.311 nan 8.210 nan 0.000 0.413 88 A N 0.703 123.189 122.820 -0.556 0.000 1.883 88 A HA -0.279 4.034 4.320 -0.011 0.000 0.217 88 A C 2.239 179.823 177.584 0.000 0.000 1.186 88 A CA 2.222 54.119 52.037 -0.234 0.000 0.624 88 A CB -0.561 18.323 19.000 -0.194 0.000 0.822 88 A HN 0.395 nan 8.150 nan 0.000 0.444 89 E N -0.550 119.655 120.200 0.008 0.000 2.107 89 E HA -0.104 4.239 4.350 -0.011 0.000 0.191 89 E C 1.773 178.456 176.600 0.139 0.000 0.982 89 E CA 0.928 57.374 56.400 0.076 0.000 0.809 89 E CB -0.353 29.382 29.700 0.060 0.000 0.756 89 E HN 0.409 nan 8.360 nan 0.000 0.459 90 L N 0.053 121.371 121.223 0.158 0.000 2.012 90 L HA -0.109 4.224 4.340 -0.011 0.000 0.210 90 L C 2.154 179.187 176.870 0.271 0.000 1.073 90 L CA 1.894 56.856 54.840 0.204 0.000 0.748 90 L CB -0.408 41.757 42.059 0.175 0.000 0.891 90 L HN 0.245 nan 8.230 nan 0.000 0.431 91 M N -1.330 118.426 119.600 0.259 0.000 2.229 91 M HA -0.166 4.307 4.480 -0.011 0.000 0.264 91 M C 2.439 179.056 176.300 0.528 0.000 1.063 91 M CA 1.455 57.010 55.300 0.426 0.000 1.114 91 M CB -0.365 32.422 32.600 0.311 0.000 1.387 91 M HN 0.254 nan 8.290 nan 0.000 0.420 92 R N 0.418 121.104 120.500 0.309 0.000 2.066 92 R HA -0.136 4.197 4.340 -0.011 0.000 0.232 92 R C 2.116 178.566 176.300 0.250 0.000 1.131 92 R CA 2.121 58.339 56.100 0.197 0.000 0.955 92 R CB -0.209 30.151 30.300 0.100 0.000 0.851 92 R HN 0.453 nan 8.270 nan 0.000 0.432 93 T N -2.686 112.052 114.554 0.307 0.000 3.057 93 T HA 0.158 4.501 4.350 -0.011 0.000 0.254 93 T C 0.873 175.844 174.700 0.451 0.000 1.094 93 T CA -0.124 62.158 62.100 0.303 0.000 1.088 93 T CB 0.174 69.158 68.868 0.193 0.000 0.934 93 T HN 0.056 nan 8.240 nan 0.000 0.497 94 R N 0.744 121.557 120.500 0.521 0.000 2.574 94 R HA 0.420 4.754 4.340 -0.011 0.000 0.288 94 R C -0.749 175.538 176.300 -0.022 0.000 1.004 94 R CA -0.816 55.435 56.100 0.252 0.000 0.895 94 R CB 1.340 31.764 30.300 0.206 0.000 1.191 94 R HN 0.035 nan 8.270 nan 0.000 0.444 95 R N 6.303 126.329 120.500 -0.790 0.000 3.688 95 R HA 0.094 4.427 4.340 -0.011 0.000 0.194 95 R C 0.413 176.570 176.300 -0.239 0.000 1.677 95 R CA -0.089 55.320 56.100 -1.152 0.000 1.351 95 R CB -0.795 28.613 30.300 -1.488 0.000 1.338 95 R HN 0.517 nan 8.270 nan 0.000 0.731 96 I N -1.265 119.415 120.570 0.183 0.000 3.194 96 I HA 0.337 4.500 4.170 -0.011 0.000 0.283 96 I C 0.596 176.872 176.117 0.266 0.000 1.199 96 I CA -0.381 61.057 61.300 0.230 0.000 1.328 96 I CB 0.647 38.803 38.000 0.262 0.000 1.404 96 I HN 0.224 nan 8.210 nan 0.000 0.618 97 G N 1.999 110.949 108.800 0.249 0.000 2.389 97 G HA2 0.695 4.648 3.960 -0.011 0.000 0.317 97 G HA3 0.695 4.648 3.960 -0.011 0.000 0.317 97 G C -0.986 174.112 174.900 0.330 0.000 1.137 97 G CA -0.386 44.906 45.100 0.321 0.000 0.870 97 G HN 1.079 nan 8.290 nan 0.000 0.496 98 A N 0.659 123.695 122.820 0.360 0.000 2.515 98 A HA 0.901 5.214 4.320 -0.011 0.000 0.296 98 A C -1.321 176.502 177.584 0.398 0.000 1.094 98 A CA -0.803 51.410 52.037 0.293 0.000 0.718 98 A CB 1.584 20.694 19.000 0.184 0.000 1.307 98 A HN 1.707 nan 8.150 nan 0.000 0.408 99 Y N -0.978 119.353 120.300 0.052 0.000 2.571 99 Y HA 0.752 5.296 4.550 -0.010 0.000 0.341 99 Y C -1.645 174.193 175.900 -0.105 0.000 1.076 99 Y CA -1.262 56.865 58.100 0.045 0.000 1.029 99 Y CB 1.340 39.830 38.460 0.050 0.000 1.308 99 Y HN 0.510 nan 8.280 nan 0.000 0.461 100 V N 2.769 122.605 119.914 -0.130 0.000 2.540 100 V HA 0.774 4.887 4.120 -0.011 0.000 0.302 100 V C 0.208 176.298 176.094 -0.007 0.000 1.035 100 V CA -0.351 61.782 62.300 -0.279 0.000 0.873 100 V CB 1.561 33.248 31.823 -0.226 0.000 0.992 100 V HN 1.109 nan 8.190 nan 0.000 0.428 101 G N 4.068 112.833 108.800 -0.058 0.000 2.356 101 G HA2 0.752 4.705 3.960 -0.011 0.000 0.322 101 G HA3 0.752 4.705 3.960 -0.011 0.000 0.322 101 G C -0.971 173.984 174.900 0.092 0.000 1.125 101 G CA -0.443 44.752 45.100 0.159 0.000 0.885 101 G HN 0.601 nan 8.290 nan 0.000 0.467 102 I N 1.561 122.198 120.570 0.112 0.000 2.447 102 I HA 0.195 4.358 4.170 -0.011 0.000 0.287 102 I C -1.127 175.054 176.117 0.106 0.000 1.023 102 I CA -0.868 60.481 61.300 0.081 0.000 1.083 102 I CB 2.387 40.383 38.000 -0.008 0.000 1.245 102 I HN 0.251 nan 8.210 nan 0.000 0.434 103 D N 8.410 128.892 120.400 0.137 0.000 2.317 103 D HA 0.197 4.830 4.640 -0.011 0.000 0.252 103 D C -2.067 174.296 176.300 0.105 0.000 1.174 103 D CA -1.377 52.711 54.000 0.146 0.000 0.866 103 D CB 1.115 42.027 40.800 0.186 0.000 1.127 103 D HN 0.223 nan 8.370 nan 0.000 0.467 104 P HA 0.048 nan 4.420 nan 0.000 0.249 104 P C 0.503 177.849 177.300 0.076 0.000 1.737 104 P CA -0.151 62.987 63.100 0.063 0.000 1.128 104 P CB -0.411 31.323 31.700 0.056 0.000 1.942 105 T N -1.186 113.430 114.554 0.102 0.000 3.129 105 T HA 0.455 4.798 4.350 -0.011 0.000 0.251 105 T C 0.695 175.459 174.700 0.106 0.000 1.117 105 T CA -0.047 62.116 62.100 0.105 0.000 1.034 105 T CB 0.187 69.132 68.868 0.127 0.000 0.968 105 T HN 0.370 nan 8.240 nan 0.000 0.526 106 A N 1.642 124.523 122.820 0.101 0.000 2.610 106 A HA 0.692 5.005 4.320 -0.011 0.000 0.291 106 A C -2.442 175.145 177.584 0.005 0.000 1.086 106 A CA -1.415 50.657 52.037 0.057 0.000 0.677 106 A CB 0.778 19.857 19.000 0.131 0.000 1.278 106 A HN -0.052 nan 8.150 nan 0.000 0.414 107 P HA 0.062 nan 4.420 nan 0.000 0.233 107 P C 0.493 177.757 177.300 -0.060 0.000 1.167 107 P CA 0.995 64.050 63.100 -0.076 0.000 0.770 107 P CB 0.452 32.078 31.700 -0.123 0.000 0.837 108 S N -0.743 114.916 115.700 -0.069 0.000 2.526 108 S HA 0.508 4.971 4.470 -0.011 0.000 0.293 108 S C -0.272 174.496 174.600 0.280 0.000 1.092 108 S CA -0.826 57.423 58.200 0.082 0.000 0.980 108 S CB 0.505 63.750 63.200 0.074 0.000 1.048 108 S HN -0.151 nan 8.310 nan 0.000 0.483 109 L N 3.938 125.266 121.223 0.174 0.000 2.472 109 L HA 0.418 4.751 4.340 -0.011 0.000 0.260 109 L C 0.336 177.482 176.870 0.459 0.000 1.209 109 L CA -0.398 54.502 54.840 0.100 0.000 0.817 109 L CB 0.199 42.176 42.059 -0.137 0.000 1.106 109 L HN 0.848 nan 8.230 nan 0.000 0.479 110 H N -1.932 117.487 119.070 0.582 0.000 2.869 110 H HA 0.373 4.922 4.556 -0.012 0.000 0.342 110 H C 0.544 175.947 175.328 0.126 0.000 1.250 110 H CA -0.647 55.503 56.048 0.171 0.000 1.217 110 H CB 0.662 30.212 29.762 -0.353 0.000 1.917 110 H HN 0.207 nan 8.280 nan 0.000 0.586 111 V N -2.223 117.770 119.914 0.131 0.000 2.759 111 V HA 0.028 4.141 4.120 -0.011 0.000 0.256 111 V C 1.996 178.240 176.094 0.250 0.000 1.080 111 V CA 1.731 64.100 62.300 0.115 0.000 1.101 111 V CB -1.322 30.405 31.823 -0.159 0.000 0.698 111 V HN 0.928 nan 8.190 nan 0.000 0.477 112 G N -0.330 108.617 108.800 0.245 0.000 2.448 112 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.219 112 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.219 112 G C 1.209 176.164 174.900 0.092 0.000 1.127 112 G CA 1.138 46.399 45.100 0.269 0.000 0.766 112 G HN 0.698 nan 8.290 nan 0.000 0.552 113 H N -0.190 118.891 119.070 0.019 0.000 2.491 113 H HA 0.138 4.688 4.556 -0.011 0.000 0.290 113 H C 2.465 177.802 175.328 0.014 0.000 1.050 113 H CA 0.542 56.556 56.048 -0.057 0.000 1.309 113 H CB 0.026 29.688 29.762 -0.165 0.000 1.392 113 H HN 0.270 nan 8.280 nan 0.000 0.554 114 L N -0.308 121.072 121.223 0.261 0.000 2.201 114 L HA -0.150 4.183 4.340 -0.011 0.000 0.212 114 L C 2.115 179.083 176.870 0.164 0.000 1.105 114 L CA 0.243 55.234 54.840 0.252 0.000 0.775 114 L CB -0.224 42.102 42.059 0.444 0.000 0.913 114 L HN 0.273 nan 8.230 nan 0.000 0.440 115 L N 1.275 122.640 121.223 0.236 0.000 1.970 115 L HA -0.113 4.220 4.340 -0.011 0.000 0.212 115 L C -0.381 176.355 176.870 -0.224 0.000 1.071 115 L CA 2.257 57.080 54.840 -0.029 0.000 0.751 115 L CB -1.577 40.494 42.059 0.020 0.000 0.889 115 L HN 0.108 nan 8.230 nan 0.000 0.432 116 P HA -0.136 nan 4.420 nan 0.000 0.223 116 P C 2.110 179.128 177.300 -0.469 0.000 1.151 116 P CA 1.363 64.254 63.100 -0.349 0.000 0.787 116 P CB -0.042 31.488 31.700 -0.283 0.000 0.788 117 L N -1.779 119.148 121.223 -0.494 0.000 2.217 117 L HA -0.090 4.243 4.340 -0.011 0.000 0.211 117 L C 2.710 178.935 176.870 -1.075 0.000 1.107 117 L CA 0.945 55.260 54.840 -0.876 0.000 0.783 117 L CB -0.799 40.680 42.059 -0.967 0.000 0.919 117 L HN -0.080 nan 8.230 nan 0.000 0.442 118 M N 0.074 119.288 119.600 -0.643 0.000 2.067 118 M HA -0.099 4.375 4.480 -0.011 0.000 0.260 118 M C -0.188 175.930 176.300 -0.303 0.000 1.069 118 M CA 2.013 57.067 55.300 -0.410 0.000 1.117 118 M CB -2.115 30.327 32.600 -0.264 0.000 1.334 118 M HN 0.055 nan 8.290 nan 0.000 0.407 119 P HA -0.144 nan 4.420 nan 0.000 0.216 119 P C 1.909 179.222 177.300 0.021 0.000 1.150 119 P CA 1.131 63.955 63.100 -0.459 0.000 0.837 119 P CB -0.307 30.707 31.700 -1.143 0.000 0.786 120 L N -0.793 120.316 121.223 -0.191 0.000 2.012 120 L HA -0.109 4.225 4.340 -0.011 0.000 0.210 120 L C 2.628 179.649 176.870 0.253 0.000 1.073 120 L CA 1.825 56.653 54.840 -0.020 0.000 0.748 120 L CB -1.309 40.615 42.059 -0.225 0.000 0.891 120 L HN -0.185 nan 8.230 nan 0.000 0.431 121 F N -2.395 117.618 119.950 0.106 0.000 2.186 121 F HA -0.258 4.262 4.527 -0.012 0.000 0.299 121 F C 2.096 178.052 175.800 0.261 0.000 1.090 121 F CA 0.685 58.781 58.000 0.159 0.000 1.307 121 F CB -0.546 38.513 39.000 0.098 0.000 1.019 121 F HN 0.177 nan 8.300 nan 0.000 0.489 122 W N 0.492 122.100 121.300 0.512 0.000 2.335 122 W HA -0.245 4.411 4.660 -0.006 0.000 0.311 122 W C 2.525 179.267 176.519 0.371 0.000 1.213 122 W CA 1.127 58.737 57.345 0.441 0.000 1.274 122 W CB -0.499 29.260 29.460 0.497 0.000 1.148 122 W HN -0.047 nan 8.180 nan 0.000 0.498 123 M N -1.655 118.337 119.600 0.654 0.000 2.117 123 M HA -0.254 4.220 4.480 -0.011 0.000 0.262 123 M C 2.087 178.740 176.300 0.589 0.000 1.065 123 M CA 1.703 57.359 55.300 0.594 0.000 1.114 123 M CB -0.971 31.845 32.600 0.359 0.000 1.361 123 M HN 0.075 nan 8.290 nan 0.000 0.408 124 Y N 1.576 122.094 120.300 0.365 0.000 2.097 124 Y HA -0.239 4.304 4.550 -0.011 0.000 0.282 124 Y C 1.938 177.889 175.900 0.084 0.000 1.152 124 Y CA 1.721 59.959 58.100 0.229 0.000 1.136 124 Y CB -0.519 38.123 38.460 0.304 0.000 0.975 124 Y HN 0.079 nan 8.280 nan 0.000 0.498 125 L N 0.041 121.192 121.223 -0.121 0.000 2.081 125 L HA -0.236 4.097 4.340 -0.011 0.000 0.212 125 L C 2.220 178.907 176.870 -0.304 0.000 1.080 125 L CA 1.675 56.178 54.840 -0.560 0.000 0.754 125 L CB -0.658 40.842 42.059 -0.931 0.000 0.893 125 L HN 0.259 nan 8.230 nan 0.000 0.433 126 E N -0.030 120.225 120.200 0.091 0.000 2.478 126 E HA -0.044 4.300 4.350 -0.011 0.000 0.198 126 E C 1.499 178.223 176.600 0.206 0.000 1.046 126 E CA 0.852 57.413 56.400 0.268 0.000 0.870 126 E CB 0.170 30.149 29.700 0.465 0.000 0.818 126 E HN 0.589 nan 8.360 nan 0.000 0.527 127 G N 0.451 109.304 108.800 0.088 0.000 2.148 127 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.203 127 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.203 127 G C 0.003 174.828 174.900 -0.124 0.000 0.993 127 G CA -0.084 45.012 45.100 -0.005 0.000 0.661 127 G HN 0.189 nan 8.290 nan 0.000 0.518 128 Y N 0.355 120.690 120.300 0.058 0.000 2.220 128 Y HA 0.528 5.070 4.550 -0.012 0.000 0.347 128 Y C 1.219 177.109 175.900 -0.016 0.000 1.311 128 Y CA 0.141 58.228 58.100 -0.022 0.000 1.593 128 Y CB 0.497 39.032 38.460 0.125 0.000 1.419 128 Y HN 0.048 nan 8.280 nan 0.000 0.614 129 K N 0.869 121.380 120.400 0.185 0.000 2.213 129 K HA 0.696 5.009 4.320 -0.011 0.000 0.270 129 K C -1.148 175.491 176.600 0.064 0.000 1.002 129 K CA -0.439 55.880 56.287 0.053 0.000 0.868 129 K CB 1.344 33.913 32.500 0.116 0.000 1.093 129 K HN 0.601 nan 8.250 nan 0.000 0.454 130 A N 3.532 126.203 122.820 -0.247 0.000 2.359 130 A HA 0.745 5.058 4.320 -0.011 0.000 0.303 130 A C -1.477 175.856 177.584 -0.419 0.000 1.066 130 A CA -0.678 51.331 52.037 -0.046 0.000 0.730 130 A CB 0.424 19.613 19.000 0.316 0.000 1.211 130 A HN 0.567 nan 8.150 nan 0.000 0.439 131 F N 0.830 120.921 119.950 0.235 0.000 2.551 131 F HA 0.594 5.115 4.527 -0.011 0.000 0.316 131 F C 0.668 176.663 175.800 0.325 0.000 1.089 131 F CA -0.377 57.753 58.000 0.216 0.000 0.915 131 F CB 2.751 41.828 39.000 0.128 0.000 1.186 131 F HN 0.510 nan 8.300 nan 0.000 0.456 132 T N 1.267 116.136 114.554 0.525 0.000 2.756 132 T HA 0.585 4.928 4.350 -0.011 0.000 0.290 132 T C -0.902 173.990 174.700 0.321 0.000 0.985 132 T CA -0.640 61.688 62.100 0.379 0.000 0.955 132 T CB 1.056 70.126 68.868 0.337 0.000 0.930 132 T HN 0.460 nan 8.240 nan 0.000 0.451 133 L N 4.687 126.102 121.223 0.320 0.000 2.265 133 L HA 0.568 4.901 4.340 -0.011 0.000 0.288 133 L C -0.569 176.416 176.870 0.192 0.000 1.058 133 L CA -0.809 54.186 54.840 0.257 0.000 0.809 133 L CB 0.285 42.532 42.059 0.313 0.000 1.179 133 L HN 0.703 nan 8.230 nan 0.000 0.429 134 I N 4.808 125.461 120.570 0.138 0.000 2.342 134 I HA 0.272 4.436 4.170 -0.011 0.000 0.291 134 I C 1.088 177.264 176.117 0.100 0.000 1.010 134 I CA -0.220 61.147 61.300 0.112 0.000 1.308 134 I CB 1.340 39.404 38.000 0.107 0.000 1.400 134 I HN 0.815 nan 8.210 nan 0.000 0.488 135 G N 4.680 113.551 108.800 0.119 0.000 3.458 135 G HA2 0.199 4.152 3.960 -0.011 0.000 0.256 135 G HA3 0.199 4.152 3.960 -0.011 0.000 0.256 135 G C 1.092 176.049 174.900 0.094 0.000 0.938 135 G CA -0.026 45.151 45.100 0.128 0.000 1.890 135 G HN 0.940 nan 8.290 nan 0.000 0.639 136 G N 0.868 109.705 108.800 0.061 0.000 2.440 136 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.218 136 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.218 136 G C 1.868 176.794 174.900 0.044 0.000 1.154 136 G CA 1.331 46.458 45.100 0.045 0.000 0.767 136 G HN 0.498 nan 8.290 nan 0.000 0.552 137 S N -1.038 114.691 115.700 0.048 0.000 2.458 137 S HA 0.014 4.477 4.470 -0.011 0.000 0.223 137 S C 2.239 176.814 174.600 -0.042 0.000 1.019 137 S CA 1.142 59.351 58.200 0.015 0.000 0.937 137 S CB 0.035 63.273 63.200 0.063 0.000 0.788 137 S HN 0.409 nan 8.310 nan 0.000 0.511 138 T N 1.531 116.077 114.554 -0.013 0.000 3.054 138 T HA 0.255 4.598 4.350 -0.011 0.000 0.259 138 T C 1.856 176.674 174.700 0.197 0.000 1.092 138 T CA 0.828 62.922 62.100 -0.012 0.000 1.121 138 T CB -0.251 68.558 68.868 -0.098 0.000 0.912 138 T HN 0.330 nan 8.240 nan 0.000 0.489 139 A N 1.529 124.440 122.820 0.152 0.000 1.978 139 A HA -0.106 4.208 4.320 -0.011 0.000 0.220 139 A C 2.185 179.827 177.584 0.096 0.000 1.170 139 A CA 1.709 53.829 52.037 0.137 0.000 0.636 139 A CB -0.404 18.655 19.000 0.099 0.000 0.810 139 A HN 0.571 nan 8.150 nan 0.000 0.448 140 K N -0.626 119.814 120.400 0.067 0.000 2.211 140 K HA -0.033 4.280 4.320 -0.011 0.000 0.203 140 K C 1.524 178.154 176.600 0.049 0.000 1.050 140 K CA 1.107 57.420 56.287 0.044 0.000 0.945 140 K CB -0.132 32.381 32.500 0.021 0.000 0.732 140 K HN 0.399 nan 8.250 nan 0.000 0.451 141 I N 0.183 120.798 120.570 0.076 0.000 2.339 141 I HA 0.047 4.210 4.170 -0.011 0.000 0.245 141 I C 1.031 177.200 176.117 0.086 0.000 1.096 141 I CA 0.960 62.318 61.300 0.097 0.000 1.408 141 I CB -1.531 36.558 38.000 0.148 0.000 1.092 141 I HN 0.287 nan 8.210 nan 0.000 0.423 142 G N 2.459 111.330 108.800 0.119 0.000 2.999 142 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.686 142 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.686 142 G C -0.354 174.244 174.900 -0.503 0.000 1.057 142 G CA -0.371 44.685 45.100 -0.074 0.000 0.784 142 G HN 0.332 nan 8.290 nan 0.000 0.575 143 D N 3.078 122.942 120.400 -0.893 0.000 2.382 143 D HA 0.324 4.958 4.640 -0.011 0.000 0.259 143 D C 0.125 176.136 176.300 -0.483 0.000 1.224 143 D CA -1.441 51.820 54.000 -1.232 0.000 0.894 143 D CB 1.175 41.511 40.800 -0.772 0.000 1.127 143 D HN 0.198 nan 8.370 nan 0.000 0.487 144 P HA -0.018 nan 4.420 nan 0.000 0.241 144 P C 0.488 177.736 177.300 -0.088 0.000 1.191 144 P CA -0.032 62.980 63.100 -0.146 0.000 0.771 144 P CB -0.084 31.570 31.700 -0.076 0.000 0.929 145 T N 0.104 114.601 114.554 -0.094 0.000 2.849 145 T HA 0.346 4.690 4.350 -0.011 0.000 0.289 145 T C 0.492 175.180 174.700 -0.019 0.000 1.010 145 T CA 1.196 63.277 62.100 -0.032 0.000 1.161 145 T CB -0.626 68.236 68.868 -0.010 0.000 0.989 145 T HN 0.455 nan 8.240 nan 0.000 0.523 159 A N 0.357 123.182 122.820 0.009 0.000 2.014 159 A HA -0.014 4.300 4.320 -0.011 0.000 0.218 159 A C 1.984 179.578 177.584 0.017 0.000 1.163 159 A CA 2.242 54.290 52.037 0.017 0.000 0.652 159 A CB -0.570 18.443 19.000 0.022 0.000 0.808 159 A HN 0.283 nan 8.150 nan 0.000 0.449 160 T N -0.839 113.721 114.554 0.011 0.000 2.852 160 T HA -0.005 4.339 4.350 -0.011 0.000 0.256 160 T C 2.461 177.166 174.700 0.008 0.000 1.038 160 T CA 2.214 64.320 62.100 0.009 0.000 1.141 160 T CB -0.375 68.496 68.868 0.004 0.000 0.869 160 T HN 0.580 nan 8.240 nan 0.000 0.439 161 M N 2.139 121.740 119.600 0.001 0.000 2.149 161 M HA -0.080 4.393 4.480 -0.011 0.000 0.261 161 M C 2.135 178.435 176.300 -0.000 0.000 1.064 161 M CA 2.017 57.314 55.300 -0.005 0.000 1.102 161 M CB -1.684 30.907 32.600 -0.016 0.000 1.369 161 M HN 0.210 nan 8.290 nan 0.000 0.408 162 N N -0.133 118.570 118.700 0.004 0.000 2.120 162 N HA -0.071 4.662 4.740 -0.011 0.000 0.188 162 N C 1.720 177.250 175.510 0.032 0.000 1.024 162 N CA 1.911 54.967 53.050 0.011 0.000 0.852 162 N CB -0.433 38.064 38.487 0.016 0.000 1.003 162 N HN 0.755 nan 8.380 nan 0.000 0.424 163 M N 0.212 119.835 119.600 0.038 0.000 2.117 163 M HA -0.120 4.353 4.480 -0.011 0.000 0.262 163 M C 1.577 177.926 176.300 0.081 0.000 1.065 163 M CA 1.249 56.583 55.300 0.057 0.000 1.114 163 M CB -0.115 32.510 32.600 0.042 0.000 1.361 163 M HN 0.090 nan 8.290 nan 0.000 0.408 164 T N 0.715 115.303 114.554 0.056 0.000 2.746 164 T HA -0.135 4.208 4.350 -0.011 0.000 0.267 164 T C 2.132 176.907 174.700 0.125 0.000 1.039 164 T CA 2.064 64.206 62.100 0.069 0.000 1.142 164 T CB -0.451 68.432 68.868 0.025 0.000 0.866 164 T HN 0.538 nan 8.240 nan 0.000 0.444 165 K N 1.257 121.701 120.400 0.073 0.000 2.057 165 K HA 0.098 4.411 4.320 -0.011 0.000 0.206 165 K C 2.160 178.849 176.600 0.148 0.000 1.050 165 K CA 1.315 57.642 56.287 0.065 0.000 0.935 165 K CB -1.176 31.321 32.500 -0.005 0.000 0.715 165 K HN 0.493 nan 8.250 nan 0.000 0.439 166 I N 0.063 120.701 120.570 0.114 0.000 2.226 166 I HA -0.233 3.930 4.170 -0.011 0.000 0.245 166 I C 2.711 178.912 176.117 0.140 0.000 1.100 166 I CA 1.766 63.125 61.300 0.099 0.000 1.374 166 I CB -0.305 37.721 38.000 0.044 0.000 1.057 166 I HN 0.589 nan 8.210 nan 0.000 0.413 167 H N 0.325 119.450 119.070 0.093 0.000 2.290 167 H HA -0.324 4.225 4.556 -0.011 0.000 0.298 167 H C 2.269 177.670 175.328 0.123 0.000 1.087 167 H CA 2.461 58.569 56.048 0.099 0.000 1.291 167 H CB -0.350 29.461 29.762 0.081 0.000 1.369 167 H HN 0.335 nan 8.280 nan 0.000 0.492 168 Y N 1.226 121.649 120.300 0.207 0.000 2.102 168 Y HA -0.329 4.214 4.550 -0.011 0.000 0.280 168 Y C 2.468 178.392 175.900 0.041 0.000 1.178 168 Y CA 2.332 60.504 58.100 0.120 0.000 1.146 168 Y CB -0.404 38.110 38.460 0.090 0.000 0.968 168 Y HN 0.383 nan 8.280 nan 0.000 0.504 169 Q N -0.284 119.683 119.800 0.279 0.000 2.119 169 Q HA -0.141 4.193 4.340 -0.011 0.000 0.201 169 Q C 2.381 178.363 176.000 -0.030 0.000 0.972 169 Q CA 1.626 57.508 55.803 0.130 0.000 0.847 169 Q CB -0.155 28.671 28.738 0.146 0.000 0.903 169 Q HN 0.541 nan 8.270 nan 0.000 0.433 170 L N 0.453 121.659 121.223 -0.028 0.000 2.093 170 L HA -0.181 4.152 4.340 -0.011 0.000 0.208 170 L C 2.491 179.363 176.870 0.004 0.000 1.085 170 L CA 1.076 55.889 54.840 -0.045 0.000 0.755 170 L CB -0.276 41.779 42.059 -0.006 0.000 0.904 170 L HN 0.133 nan 8.230 nan 0.000 0.435 171 K N 0.449 120.806 120.400 -0.070 0.000 2.057 171 K HA -0.238 4.075 4.320 -0.011 0.000 0.207 171 K C 2.225 178.769 176.600 -0.094 0.000 1.049 171 K CA 1.414 57.663 56.287 -0.063 0.000 0.931 171 K CB 0.045 32.464 32.500 -0.134 0.000 0.714 171 K HN 0.087 nan 8.250 nan 0.000 0.440 172 K N 0.576 120.846 120.400 -0.217 0.000 2.032 172 K HA -0.187 4.126 4.320 -0.011 0.000 0.209 172 K C 2.124 178.631 176.600 -0.156 0.000 1.048 172 K CA 1.299 57.447 56.287 -0.232 0.000 0.927 172 K CB -0.154 32.147 32.500 -0.331 0.000 0.712 172 K HN 0.045 nan 8.250 nan 0.000 0.441 173 L N 0.339 121.467 121.223 -0.158 0.000 2.017 173 L HA -0.105 4.228 4.340 -0.011 0.000 0.208 173 L C 1.844 178.541 176.870 -0.288 0.000 1.073 173 L CA 1.775 56.487 54.840 -0.214 0.000 0.745 173 L CB -0.668 41.265 42.059 -0.209 0.000 0.894 173 L HN 0.357 nan 8.230 nan 0.000 0.432 174 W N 0.369 121.497 121.300 -0.287 0.000 2.321 174 W HA -0.248 4.406 4.660 -0.011 0.000 0.306 174 W C 2.480 178.802 176.519 -0.329 0.000 1.217 174 W CA 1.376 58.494 57.345 -0.379 0.000 1.257 174 W CB -0.063 29.209 29.460 -0.314 0.000 1.145 174 W HN 0.232 nan 8.180 nan 0.000 0.509 175 E N -0.264 119.931 120.200 -0.007 0.000 2.110 175 E HA -0.217 4.126 4.350 -0.011 0.000 0.193 175 E C 1.551 178.104 176.600 -0.079 0.000 0.988 175 E CA 1.504 57.874 56.400 -0.050 0.000 0.804 175 E CB -0.498 29.163 29.700 -0.066 0.000 0.745 175 E HN 0.469 nan 8.360 nan 0.000 0.458 176 N N -0.008 118.622 118.700 -0.118 0.000 2.188 176 N HA -0.128 4.605 4.740 -0.011 0.000 0.184 176 N C 1.776 177.188 175.510 -0.164 0.000 1.018 176 N CA 0.825 53.801 53.050 -0.123 0.000 0.858 176 N CB 0.105 38.516 38.487 -0.126 0.000 0.989 176 N HN -0.074 nan 8.380 nan 0.000 0.426 177 V N 1.546 121.295 119.914 -0.275 0.000 2.282 177 V HA -0.271 3.843 4.120 -0.011 0.000 0.249 177 V C 1.612 177.601 176.094 -0.174 0.000 1.057 177 V CA 1.773 63.865 62.300 -0.347 0.000 1.032 177 V CB -0.510 30.923 31.823 -0.651 0.000 0.645 177 V HN 0.305 nan 8.190 nan 0.000 0.447 178 D N -0.119 120.251 120.400 -0.050 0.000 2.116 178 D HA -0.155 4.479 4.640 -0.011 0.000 0.193 178 D C 2.312 178.583 176.300 -0.049 0.000 0.998 178 D CA 1.974 55.978 54.000 0.006 0.000 0.836 178 D CB -0.489 40.324 40.800 0.023 0.000 0.951 178 D HN 0.421 nan 8.370 nan 0.000 0.449 179 T N 1.109 115.628 114.554 -0.059 0.000 2.684 179 T HA -0.162 4.182 4.350 -0.011 0.000 0.267 179 T C 1.830 176.495 174.700 -0.058 0.000 1.036 179 T CA 1.083 63.156 62.100 -0.046 0.000 1.148 179 T CB -0.097 68.748 68.868 -0.039 0.000 0.863 179 T HN 0.114 nan 8.240 nan 0.000 0.436 180 Q N 0.384 120.120 119.800 -0.106 0.000 2.119 180 Q HA 0.070 4.403 4.340 -0.011 0.000 0.201 180 Q C 2.247 178.137 176.000 -0.184 0.000 0.972 180 Q CA 0.970 56.690 55.803 -0.138 0.000 0.847 180 Q CB -0.611 28.015 28.738 -0.187 0.000 0.903 180 Q HN 0.541 nan 8.270 nan 0.000 0.433 181 M N 0.453 119.908 119.600 -0.241 0.000 2.082 181 M HA -0.231 4.242 4.480 -0.011 0.000 0.258 181 M C 2.036 178.362 176.300 0.044 0.000 1.069 181 M CA 1.652 56.843 55.300 -0.182 0.000 1.102 181 M CB -0.002 32.462 32.600 -0.227 0.000 1.336 181 M HN 0.062 nan 8.290 nan 0.000 0.404 182 R N -0.187 120.314 120.500 0.001 0.000 2.081 182 R HA -0.106 4.227 4.340 -0.011 0.000 0.235 182 R C 2.184 178.502 176.300 0.030 0.000 1.131 182 R CA 1.517 57.630 56.100 0.023 0.000 0.960 182 R CB -0.573 29.729 30.300 0.003 0.000 0.856 182 R HN 0.508 nan 8.270 nan 0.000 0.436 183 A N 1.029 123.862 122.820 0.021 0.000 2.014 183 A HA -0.052 4.261 4.320 -0.011 0.000 0.218 183 A C 1.564 179.174 177.584 0.043 0.000 1.163 183 A CA 0.797 52.851 52.037 0.027 0.000 0.652 183 A CB 0.041 19.056 19.000 0.025 0.000 0.808 183 A HN 0.089 nan 8.150 nan 0.000 0.449 184 R N -0.867 119.680 120.500 0.078 0.000 2.388 184 R HA 0.213 4.546 4.340 -0.011 0.000 0.247 184 R C 1.029 177.294 176.300 -0.059 0.000 0.931 184 R CA 0.588 56.740 56.100 0.087 0.000 1.082 184 R CB -0.627 29.817 30.300 0.240 0.000 1.135 184 R HN 0.776 nan 8.270 nan 0.000 0.525 185 G N 0.894 109.672 108.800 -0.036 0.000 2.132 185 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.234 185 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.234 185 G C -0.403 174.379 174.900 -0.197 0.000 0.989 185 G CA -0.182 44.844 45.100 -0.122 0.000 0.676 185 G HN 0.312 nan 8.290 nan 0.000 0.522 186 Y N 1.167 121.446 120.300 -0.035 0.000 2.299 186 Y HA 0.523 5.066 4.550 -0.012 0.000 0.326 186 Y C 1.090 176.963 175.900 -0.045 0.000 1.164 186 Y CA -0.507 57.569 58.100 -0.039 0.000 1.234 186 Y CB 0.727 39.145 38.460 -0.071 0.000 1.219 186 Y HN 0.193 nan 8.280 nan 0.000 0.497 187 E N 1.302 121.565 120.200 0.104 0.000 2.283 187 E HA 0.524 4.868 4.350 -0.011 0.000 0.267 187 E C -0.488 176.136 176.600 0.040 0.000 1.045 187 E CA -0.863 55.567 56.400 0.049 0.000 0.884 187 E CB 1.256 30.973 29.700 0.028 0.000 1.106 187 E HN 0.743 nan 8.360 nan 0.000 0.408 188 A N 1.928 124.762 122.820 0.023 0.000 2.498 188 A HA 0.057 4.371 4.320 -0.011 0.000 0.239 188 A C -0.128 177.475 177.584 0.030 0.000 1.068 188 A CA 0.257 52.302 52.037 0.014 0.000 0.766 188 A CB 0.249 19.262 19.000 0.023 0.000 1.003 188 A HN 0.522 nan 8.150 nan 0.000 0.497 189 D N 1.128 121.540 120.400 0.019 0.000 2.616 189 D HA 0.120 4.754 4.640 -0.011 0.000 0.238 189 D C 0.383 176.724 176.300 0.068 0.000 1.354 189 D CA -0.612 53.421 54.000 0.055 0.000 0.970 189 D CB 0.437 41.253 40.800 0.027 0.000 1.369 189 D HN 0.572 nan 8.370 nan 0.000 0.585 190 W N 4.588 125.861 121.300 -0.045 0.000 2.308 190 W HA -0.213 4.440 4.660 -0.011 0.000 0.301 190 W C 1.441 177.921 176.519 -0.065 0.000 1.220 190 W CA 2.414 59.727 57.345 -0.052 0.000 1.240 190 W CB 0.083 29.506 29.460 -0.061 0.000 1.142 190 W HN 0.538 nan 8.180 nan 0.000 0.521 191 A N 0.213 123.020 122.820 -0.021 0.000 2.178 191 A HA 0.105 4.419 4.320 -0.011 0.000 0.211 191 A C 1.322 178.746 177.584 -0.266 0.000 1.157 191 A CA -0.085 51.799 52.037 -0.254 0.000 0.780 191 A CB -0.626 18.376 19.000 0.004 0.000 0.828 191 A HN 0.216 nan 8.150 nan 0.000 0.476 192 R N 0.982 121.363 120.500 -0.198 0.000 2.522 192 R HA 0.240 4.573 4.340 -0.011 0.000 0.284 192 R C -0.381 175.810 176.300 -0.182 0.000 1.032 192 R CA 0.412 56.394 56.100 -0.196 0.000 1.049 192 R CB 0.209 30.351 30.300 -0.263 0.000 0.956 192 R HN 0.265 nan 8.270 nan 0.000 0.422 193 K N 3.876 124.219 120.400 -0.095 0.000 2.498 193 K HA 0.335 4.648 4.320 -0.011 0.000 0.254 193 K C -1.486 174.963 176.600 -0.253 0.000 0.933 193 K CA -0.951 55.237 56.287 -0.165 0.000 0.806 193 K CB 1.430 33.786 32.500 -0.240 0.000 1.301 193 K HN 0.810 nan 8.250 nan 0.000 0.432 194 R N 1.002 121.177 120.500 -0.541 0.000 2.744 194 R HA 0.807 5.141 4.340 -0.011 0.000 0.279 194 R C -0.731 174.950 176.300 -1.032 0.000 0.977 194 R CA -1.075 54.338 56.100 -1.146 0.000 0.906 194 R CB 2.075 31.170 30.300 -2.008 0.000 1.197 194 R HN 0.615 nan 8.270 nan 0.000 0.463 195 G N 1.644 109.805 108.800 -1.065 0.000 2.677 195 G HA2 0.557 4.510 3.960 -0.011 0.000 0.291 195 G HA3 0.557 4.510 3.960 -0.011 0.000 0.291 195 G C -1.403 173.418 174.900 -0.132 0.000 1.435 195 G CA -1.038 43.782 45.100 -0.468 0.000 0.826 195 G HN 0.478 nan 8.290 nan 0.000 0.491 196 I N 0.627 121.188 120.570 -0.015 0.000 2.436 196 I HA 0.527 4.690 4.170 -0.011 0.000 0.289 196 I C -0.562 175.636 176.117 0.135 0.000 1.010 196 I CA -1.036 60.316 61.300 0.086 0.000 1.098 196 I CB 2.069 40.021 38.000 -0.081 0.000 1.266 196 I HN 0.135 nan 8.210 nan 0.000 0.434 197 V N 5.186 125.197 119.914 0.162 0.000 2.735 197 V HA 0.452 4.565 4.120 -0.011 0.000 0.310 197 V C -0.471 175.658 176.094 0.060 0.000 1.061 197 V CA -0.743 61.617 62.300 0.099 0.000 0.913 197 V CB 2.306 34.197 31.823 0.113 0.000 1.005 197 V HN 0.696 nan 8.190 nan 0.000 0.428 198 N N 2.811 121.493 118.700 -0.031 0.000 2.392 198 N HA 0.198 4.931 4.740 -0.011 0.000 0.283 198 N C 0.700 175.998 175.510 -0.353 0.000 1.003 198 N CA -0.477 52.523 53.050 -0.082 0.000 0.892 198 N CB 1.689 40.160 38.487 -0.026 0.000 1.193 198 N HN 0.768 nan 8.380 nan 0.000 0.487 199 N N 3.234 121.694 118.700 -0.400 0.000 2.573 199 N HA -0.169 4.564 4.740 -0.011 0.000 0.187 199 N C 0.730 175.761 175.510 -0.798 0.000 1.107 199 N CA 0.715 53.186 53.050 -0.965 0.000 0.918 199 N CB -0.426 37.941 38.487 -0.200 0.000 0.966 199 N HN 0.611 nan 8.380 nan 0.000 0.448 200 N N 0.426 118.943 118.700 -0.306 0.000 2.443 200 N HA -0.253 4.480 4.740 -0.011 0.000 0.184 200 N C 1.502 176.900 175.510 -0.186 0.000 1.037 200 N CA 1.273 54.238 53.050 -0.142 0.000 0.896 200 N CB -0.954 37.512 38.487 -0.034 0.000 0.959 200 N HN 0.507 nan 8.380 nan 0.000 0.442 201 H N -0.228 118.587 119.070 -0.426 0.000 2.387 201 H HA -0.126 4.424 4.556 -0.011 0.000 0.299 201 H C 1.343 176.618 175.328 -0.088 0.000 1.099 201 H CA 2.506 58.415 56.048 -0.232 0.000 1.315 201 H CB -0.362 29.290 29.762 -0.184 0.000 1.380 201 H HN 0.574 nan 8.280 nan 0.000 0.513 202 W N -2.601 118.583 121.300 -0.194 0.000 2.735 202 W HA 0.219 4.872 4.660 -0.012 0.000 0.264 202 W C 1.720 178.112 176.519 -0.213 0.000 1.233 202 W CA -0.495 56.656 57.345 -0.323 0.000 1.408 202 W CB -1.039 28.176 29.460 -0.410 0.000 1.038 202 W HN -0.009 nan 8.180 nan 0.000 0.603 203 W N 2.062 123.332 121.300 -0.050 0.000 2.425 203 W HA -0.125 4.528 4.660 -0.012 0.000 0.277 203 W C 1.851 178.369 176.519 -0.002 0.000 1.231 203 W CA 0.556 57.915 57.345 0.024 0.000 1.248 203 W CB -0.502 28.933 29.460 -0.041 0.000 1.117 203 W HN -0.160 nan 8.180 nan 0.000 0.568 204 N N 0.566 119.369 118.700 0.172 0.000 2.149 204 N HA -0.151 4.583 4.740 -0.011 0.000 0.188 204 N C 1.164 176.735 175.510 0.102 0.000 1.019 204 N CA 1.531 54.647 53.050 0.110 0.000 0.857 204 N CB -0.305 38.215 38.487 0.055 0.000 0.997 204 N HN 0.268 nan 8.380 nan 0.000 0.426 205 K N -0.441 120.013 120.400 0.091 0.000 2.440 205 K HA 0.103 4.417 4.320 -0.011 0.000 0.207 205 K C 0.006 176.652 176.600 0.077 0.000 1.112 205 K CA -0.239 56.089 56.287 0.069 0.000 1.036 205 K CB 0.622 33.143 32.500 0.034 0.000 0.935 205 K HN -0.035 nan 8.250 nan 0.000 0.564 206 Q N 3.061 122.928 119.800 0.111 0.000 2.242 206 Q HA 0.027 4.360 4.340 -0.011 0.000 0.284 206 Q C -2.487 173.549 176.000 0.060 0.000 1.130 206 Q CA -1.250 54.589 55.803 0.061 0.000 0.940 206 Q CB 0.265 29.000 28.738 -0.005 0.000 1.146 206 Q HN -0.123 nan 8.270 nan 0.000 0.388 207 P HA -0.060 nan 4.420 nan 0.000 0.264 207 P C 0.236 177.506 177.300 -0.049 0.000 1.193 207 P CA 0.148 63.241 63.100 -0.012 0.000 0.763 207 P CB 0.538 32.224 31.700 -0.024 0.000 0.810 208 M N 3.809 123.400 119.600 -0.014 0.000 2.106 208 M HA -0.175 4.299 4.480 -0.011 0.000 0.259 208 M C 1.606 177.866 176.300 -0.067 0.000 1.068 208 M CA 1.795 57.078 55.300 -0.029 0.000 1.100 208 M CB -0.356 32.245 32.600 0.003 0.000 1.351 208 M HN 0.363 nan 8.290 nan 0.000 0.404 209 L N -0.057 121.136 121.223 -0.050 0.000 1.994 209 L HA -0.271 4.062 4.340 -0.011 0.000 0.208 209 L C 2.286 179.112 176.870 -0.074 0.000 1.071 209 L CA 2.207 57.019 54.840 -0.047 0.000 0.745 209 L CB -0.665 41.380 42.059 -0.024 0.000 0.892 209 L HN 0.476 nan 8.230 nan 0.000 0.431 210 E N -0.657 119.488 120.200 -0.091 0.000 2.085 210 E HA -0.219 4.124 4.350 -0.011 0.000 0.194 210 E C 2.083 178.551 176.600 -0.219 0.000 0.994 210 E CA 1.770 58.104 56.400 -0.110 0.000 0.801 210 E CB 0.084 29.728 29.700 -0.093 0.000 0.743 210 E HN 0.403 nan 8.360 nan 0.000 0.453 211 V N 1.241 120.931 119.914 -0.373 0.000 2.343 211 V HA -0.259 3.854 4.120 -0.011 0.000 0.247 211 V C 2.447 178.402 176.094 -0.232 0.000 1.051 211 V CA 1.475 63.458 62.300 -0.529 0.000 1.036 211 V CB -0.425 31.070 31.823 -0.548 0.000 0.654 211 V HN 0.352 nan 8.190 nan 0.000 0.451 212 L N -0.683 120.442 121.223 -0.162 0.000 2.093 212 L HA -0.139 4.194 4.340 -0.011 0.000 0.208 212 L C 2.784 179.552 176.870 -0.170 0.000 1.085 212 L CA 1.541 56.293 54.840 -0.147 0.000 0.755 212 L CB -0.508 41.479 42.059 -0.121 0.000 0.904 212 L HN 0.237 nan 8.230 nan 0.000 0.435 213 R N -0.668 119.777 120.500 -0.092 0.000 2.090 213 R HA -0.054 4.280 4.340 -0.011 0.000 0.228 213 R C 2.384 178.707 176.300 0.038 0.000 1.110 213 R CA 0.762 56.864 56.100 0.003 0.000 0.973 213 R CB -0.065 30.255 30.300 0.033 0.000 0.869 213 R HN 0.242 nan 8.270 nan 0.000 0.440 214 R N 0.105 120.609 120.500 0.006 0.000 2.127 214 R HA -0.019 4.315 4.340 -0.011 0.000 0.217 214 R C 2.030 178.344 176.300 0.022 0.000 1.074 214 R CA 1.344 57.465 56.100 0.035 0.000 0.991 214 R CB 0.151 30.517 30.300 0.111 0.000 0.895 214 R HN 0.298 nan 8.270 nan 0.000 0.450 215 V N -5.210 114.713 119.914 0.015 0.000 3.497 215 V HA 0.387 4.501 4.120 -0.011 0.000 0.272 215 V C 1.710 177.792 176.094 -0.021 0.000 1.474 215 V CA 0.785 63.091 62.300 0.010 0.000 1.025 215 V CB 0.259 32.121 31.823 0.065 0.000 0.820 215 V HN 0.099 nan 8.190 nan 0.000 0.437 216 G N -0.248 108.498 108.800 -0.091 0.000 2.443 216 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.219 216 G HA3 -0.127 3.826 3.960 -0.011 0.000 0.219 216 G C 1.325 176.133 174.900 -0.154 0.000 1.131 216 G CA 1.117 46.130 45.100 -0.146 0.000 0.775 216 G HN 0.627 nan 8.290 nan 0.000 0.547 217 H N 0.120 119.197 119.070 0.012 0.000 2.535 217 H HA 0.262 4.811 4.556 -0.011 0.000 0.273 217 H C 2.515 177.846 175.328 0.006 0.000 0.983 217 H CA 0.735 56.790 56.048 0.011 0.000 1.238 217 H CB 0.272 30.037 29.762 0.005 0.000 1.412 217 H HN 0.420 nan 8.280 nan 0.000 0.562 218 A N 0.495 123.372 122.820 0.095 0.000 2.115 218 A HA 0.157 4.471 4.320 -0.011 0.000 0.211 218 A C 0.914 178.514 177.584 0.027 0.000 1.169 218 A CA -0.002 52.064 52.037 0.049 0.000 0.787 218 A CB 0.371 19.382 19.000 0.017 0.000 0.858 218 A HN 0.062 nan 8.150 nan 0.000 0.474 219 L N 1.899 123.134 121.223 0.021 0.000 2.264 219 L HA 0.368 4.701 4.340 -0.011 0.000 0.289 219 L C -0.204 176.686 176.870 0.033 0.000 1.044 219 L CA -0.057 54.788 54.840 0.010 0.000 0.807 219 L CB 0.756 42.807 42.059 -0.014 0.000 1.192 219 L HN 0.272 nan 8.230 nan 0.000 0.425 220 R N 3.526 124.049 120.500 0.037 0.000 2.404 220 R HA 0.264 4.598 4.340 -0.011 0.000 0.291 220 R C 1.194 177.545 176.300 0.085 0.000 1.025 220 R CA -0.379 55.757 56.100 0.061 0.000 0.991 220 R CB 1.728 32.057 30.300 0.050 0.000 1.053 220 R HN 0.688 nan 8.270 nan 0.000 0.479 221 I N -0.380 120.272 120.570 0.136 0.000 2.830 221 I HA 0.053 4.216 4.170 -0.011 0.000 0.263 221 I C 1.544 177.782 176.117 0.201 0.000 1.230 221 I CA 1.162 62.608 61.300 0.243 0.000 1.480 221 I CB -0.199 37.991 38.000 0.318 0.000 1.095 221 I HN 0.569 nan 8.210 nan 0.000 0.455 222 G N 2.473 111.344 108.800 0.118 0.000 2.434 222 G HA2 -0.094 3.860 3.960 -0.011 0.000 0.214 222 G HA3 -0.094 3.860 3.960 -0.011 0.000 0.214 222 G C -0.386 174.564 174.900 0.083 0.000 1.202 222 G CA 0.945 46.099 45.100 0.089 0.000 0.788 222 G HN 0.365 nan 8.290 nan 0.000 0.539 223 P HA -0.124 nan 4.420 nan 0.000 0.216 223 P C 2.112 179.441 177.300 0.049 0.000 1.150 223 P CA 1.345 64.471 63.100 0.043 0.000 0.843 223 P CB -0.131 31.582 31.700 0.022 0.000 0.787 224 M N -2.009 117.630 119.600 0.065 0.000 2.132 224 M HA -0.111 4.363 4.480 -0.011 0.000 0.263 224 M C 2.117 178.518 176.300 0.169 0.000 1.065 224 M CA 1.696 57.026 55.300 0.049 0.000 1.122 224 M CB -0.857 31.702 32.600 -0.067 0.000 1.365 224 M HN -0.079 nan 8.290 nan 0.000 0.411 225 L N -0.269 121.092 121.223 0.229 0.000 2.068 225 L HA -0.060 4.273 4.340 -0.011 0.000 0.204 225 L C 1.556 178.493 176.870 0.112 0.000 1.076 225 L CA 0.595 55.555 54.840 0.199 0.000 0.753 225 L CB -0.404 41.740 42.059 0.142 0.000 0.910 225 L HN 0.254 nan 8.230 nan 0.000 0.439 226 S N 0.858 116.608 115.700 0.084 0.000 4.120 226 S HA 0.325 4.789 4.470 -0.011 0.000 0.215 226 S C 0.071 174.703 174.600 0.054 0.000 1.347 226 S CA -0.405 57.831 58.200 0.059 0.000 0.889 226 S CB -0.306 62.922 63.200 0.048 0.000 1.585 226 S HN 0.230 nan 8.310 nan 0.000 0.447 227 R N 0.618 121.153 120.500 0.059 0.000 2.566 227 R HA 0.248 4.581 4.340 -0.011 0.000 0.271 227 R C -0.411 175.921 176.300 0.054 0.000 1.071 227 R CA -0.724 55.406 56.100 0.051 0.000 0.915 227 R CB 1.357 31.683 30.300 0.043 0.000 1.228 227 R HN 0.264 nan 8.270 nan 0.000 0.449 228 D N 0.545 120.975 120.400 0.051 0.000 2.123 228 D HA -0.153 4.481 4.640 -0.011 0.000 0.196 228 D C 1.157 177.483 176.300 0.044 0.000 0.992 228 D CA 1.831 55.859 54.000 0.047 0.000 0.833 228 D CB 0.285 41.113 40.800 0.047 0.000 0.954 228 D HN 0.479 nan 8.370 nan 0.000 0.455 229 T N 0.744 115.325 114.554 0.045 0.000 2.684 229 T HA -0.108 4.235 4.350 -0.011 0.000 0.267 229 T C 2.190 176.919 174.700 0.048 0.000 1.036 229 T CA 0.804 62.928 62.100 0.039 0.000 1.148 229 T CB -0.181 68.707 68.868 0.033 0.000 0.863 229 T HN -0.029 nan 8.240 nan 0.000 0.436 230 V N 0.736 120.691 119.914 0.068 0.000 2.809 230 V HA -0.061 4.052 4.120 -0.011 0.000 0.256 230 V C 2.248 178.384 176.094 0.069 0.000 1.080 230 V CA 1.458 63.816 62.300 0.096 0.000 1.102 230 V CB -0.387 31.534 31.823 0.162 0.000 0.705 230 V HN 0.394 nan 8.190 nan 0.000 0.475 231 K N -0.075 120.358 120.400 0.055 0.000 2.166 231 K HA 0.016 4.329 4.320 -0.011 0.000 0.201 231 K C 1.895 178.513 176.600 0.031 0.000 1.052 231 K CA 0.896 57.207 56.287 0.040 0.000 0.969 231 K CB -0.136 32.387 32.500 0.038 0.000 0.761 231 K HN 0.498 nan 8.250 nan 0.000 0.459 232 N N 1.065 119.783 118.700 0.031 0.000 2.006 232 N HA -0.218 4.515 4.740 -0.011 0.000 0.196 232 N C 1.437 176.959 175.510 0.020 0.000 1.070 232 N CA 1.881 54.945 53.050 0.023 0.000 0.859 232 N CB -0.030 38.470 38.487 0.022 0.000 1.060 232 N HN 0.136 nan 8.380 nan 0.000 0.424 233 K N 0.521 120.934 120.400 0.020 0.000 2.515 233 K HA -0.077 4.236 4.320 -0.011 0.000 0.196 233 K C 1.651 178.260 176.600 0.016 0.000 1.038 233 K CA 1.041 57.338 56.287 0.016 0.000 0.967 233 K CB -0.020 32.489 32.500 0.014 0.000 0.780 233 K HN 0.320 nan 8.250 nan 0.000 0.483 234 M N 0.851 120.462 119.600 0.019 0.000 2.466 234 M HA -0.027 4.446 4.480 -0.011 0.000 0.265 234 M C 1.149 177.455 176.300 0.009 0.000 1.122 234 M CA 0.967 56.275 55.300 0.013 0.000 1.157 234 M CB 0.302 32.909 32.600 0.013 0.000 1.352 234 M HN 0.203 nan 8.290 nan 0.000 0.464 235 T N 0.432 114.993 114.554 0.012 0.000 2.849 235 T HA 0.006 4.349 4.350 -0.011 0.000 0.230 235 T C 0.469 175.174 174.700 0.009 0.000 1.071 235 T CA 0.275 62.381 62.100 0.010 0.000 1.559 235 T CB -0.227 68.648 68.868 0.012 0.000 1.141 235 T HN 0.237 nan 8.240 nan 0.000 0.417 236 Q N 1.437 121.243 119.800 0.009 0.000 2.352 236 Q HA 0.479 4.812 4.340 -0.011 0.000 0.260 236 Q C 0.705 176.709 176.000 0.008 0.000 0.976 236 Q CA 0.283 56.090 55.803 0.008 0.000 0.881 236 Q CB 0.301 29.043 28.738 0.008 0.000 1.235 236 Q HN 0.854 nan 8.270 nan 0.000 0.419 237 G N 2.773 111.576 108.800 0.006 0.000 2.795 237 G HA2 -0.192 3.762 3.960 -0.011 0.000 0.664 237 G HA3 -0.192 3.762 3.960 -0.011 0.000 0.664 237 G C -0.330 174.574 174.900 0.007 0.000 1.381 237 G CA -0.274 44.829 45.100 0.006 0.000 0.853 237 G HN 0.566 nan 8.290 nan 0.000 0.545 238 D N -0.038 120.366 120.400 0.007 0.000 1.681 238 D HA 0.430 5.064 4.640 -0.011 0.000 0.287 238 D C 1.603 177.908 176.300 0.009 0.000 1.072 238 D CA 1.385 55.390 54.000 0.008 0.000 0.940 238 D CB -0.694 40.111 40.800 0.008 0.000 1.361 238 D HN 0.914 nan 8.370 nan 0.000 0.455 239 G N -1.340 107.467 108.800 0.011 0.000 2.887 239 G HA2 0.473 4.427 3.960 -0.011 0.000 0.277 239 G HA3 0.473 4.427 3.960 -0.011 0.000 0.277 239 G C -1.223 173.689 174.900 0.020 0.000 1.346 239 G CA -0.347 44.760 45.100 0.012 0.000 1.058 239 G HN 0.323 nan 8.290 nan 0.000 0.535 240 V N 0.694 120.622 119.914 0.023 0.000 2.357 240 V HA 0.607 4.720 4.120 -0.011 0.000 0.284 240 V C 0.492 176.619 176.094 0.054 0.000 1.018 240 V CA -0.241 62.086 62.300 0.044 0.000 0.841 240 V CB 0.722 32.590 31.823 0.074 0.000 0.991 240 V HN 1.158 nan 8.190 nan 0.000 0.437 241 S N 5.496 121.239 115.700 0.071 0.000 2.573 241 S HA 0.135 4.598 4.470 -0.011 0.000 0.277 241 S C 0.805 175.501 174.600 0.160 0.000 1.346 241 S CA 0.225 58.488 58.200 0.104 0.000 1.034 241 S CB 0.520 63.773 63.200 0.088 0.000 0.879 241 S HN 0.962 nan 8.310 nan 0.000 0.528 242 F N 2.694 122.677 119.950 0.056 0.000 2.120 242 F HA -0.100 4.421 4.527 -0.011 0.000 0.300 242 F C 2.426 178.308 175.800 0.136 0.000 1.095 242 F CA 1.850 59.909 58.000 0.098 0.000 1.249 242 F CB -1.049 37.983 39.000 0.054 0.000 0.995 242 F HN 0.809 nan 8.300 nan 0.000 0.480 243 A N 0.017 122.926 122.820 0.149 0.000 1.883 243 A HA -0.243 4.070 4.320 -0.011 0.000 0.217 243 A C 2.130 179.727 177.584 0.021 0.000 1.186 243 A CA 1.980 54.047 52.037 0.051 0.000 0.624 243 A CB -1.000 18.051 19.000 0.084 0.000 0.822 243 A HN 0.548 nan 8.150 nan 0.000 0.444 244 E N -1.431 118.805 120.200 0.060 0.000 2.058 244 E HA -0.218 4.125 4.350 -0.011 0.000 0.194 244 E C 1.784 178.437 176.600 0.087 0.000 0.997 244 E CA 1.440 57.880 56.400 0.066 0.000 0.801 244 E CB -0.310 29.422 29.700 0.053 0.000 0.746 244 E HN 0.725 nan 8.360 nan 0.000 0.450 245 F N 0.999 120.888 119.950 -0.102 0.000 2.216 245 F HA -0.179 4.341 4.527 -0.011 0.000 0.300 245 F C 2.106 177.794 175.800 -0.187 0.000 1.085 245 F CA 1.255 59.173 58.000 -0.137 0.000 1.326 245 F CB 0.195 39.083 39.000 -0.187 0.000 1.027 245 F HN -0.087 nan 8.300 nan 0.000 0.497 246 T N -0.858 113.531 114.554 -0.274 0.000 3.067 246 T HA -0.117 4.226 4.350 -0.011 0.000 0.257 246 T C 1.334 175.924 174.700 -0.183 0.000 1.105 246 T CA 0.567 62.460 62.100 -0.346 0.000 1.104 246 T CB -0.496 68.109 68.868 -0.437 0.000 0.925 246 T HN 0.426 nan 8.240 nan 0.000 0.498 247 Y N 3.644 123.832 120.300 -0.186 0.000 2.062 247 Y HA -0.203 4.340 4.550 -0.011 0.000 0.276 247 Y C -0.707 175.161 175.900 -0.053 0.000 1.189 247 Y CA 1.974 60.009 58.100 -0.108 0.000 1.130 247 Y CB -1.060 37.361 38.460 -0.064 0.000 0.959 247 Y HN 0.188 nan 8.280 nan 0.000 0.499 248 P HA -0.195 nan 4.420 nan 0.000 0.219 248 P C 1.575 178.883 177.300 0.012 0.000 1.146 248 P CA 1.671 64.802 63.100 0.052 0.000 0.808 248 P CB -0.174 31.538 31.700 0.020 0.000 0.779 249 I N -0.819 119.722 120.570 -0.047 0.000 2.286 249 I HA -0.114 4.050 4.170 -0.011 0.000 0.245 249 I C 2.590 178.802 176.117 0.159 0.000 1.104 249 I CA 1.354 62.667 61.300 0.022 0.000 1.397 249 I CB -1.229 36.736 38.000 -0.059 0.000 1.072 249 I HN -0.016 nan 8.210 nan 0.000 0.417 250 M N -0.124 119.506 119.600 0.051 0.000 2.175 250 M HA -0.232 4.242 4.480 -0.011 0.000 0.264 250 M C 2.298 178.853 176.300 0.426 0.000 1.063 250 M CA 1.605 57.036 55.300 0.220 0.000 1.119 250 M CB -0.514 31.860 32.600 -0.377 0.000 1.377 250 M HN 0.250 nan 8.290 nan 0.000 0.415 251 Q N 0.338 120.217 119.800 0.131 0.000 2.172 251 Q HA -0.088 4.245 4.340 -0.011 0.000 0.200 251 Q C 1.980 178.212 176.000 0.388 0.000 0.964 251 Q CA 1.501 57.434 55.803 0.218 0.000 0.855 251 Q CB -0.088 28.686 28.738 0.061 0.000 0.918 251 Q HN 0.547 nan 8.270 nan 0.000 0.444 252 G N 0.384 109.396 108.800 0.353 0.000 2.394 252 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.215 252 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.215 252 G C 1.085 176.216 174.900 0.385 0.000 1.165 252 G CA 0.366 45.689 45.100 0.371 0.000 0.784 252 G HN 0.535 nan 8.290 nan 0.000 0.535 253 W N 1.727 123.185 121.300 0.263 0.000 2.363 253 W HA -0.090 4.564 4.660 -0.011 0.000 0.296 253 W C 1.636 178.201 176.519 0.076 0.000 1.212 253 W CA 1.544 59.009 57.345 0.200 0.000 1.260 253 W CB -0.054 29.553 29.460 0.246 0.000 1.131 253 W HN 0.208 nan 8.180 nan 0.000 0.530 254 D N -0.090 120.551 120.400 0.401 0.000 2.106 254 D HA -0.260 4.373 4.640 -0.011 0.000 0.191 254 D C 1.718 177.986 176.300 -0.052 0.000 0.997 254 D CA 1.781 55.950 54.000 0.281 0.000 0.834 254 D CB -1.300 39.826 40.800 0.542 0.000 0.956 254 D HN 0.171 nan 8.370 nan 0.000 0.448 255 W N 0.997 122.256 121.300 -0.068 0.000 2.335 255 W HA -0.219 4.434 4.660 -0.012 0.000 0.311 255 W C 2.174 178.587 176.519 -0.175 0.000 1.213 255 W CA 0.610 57.895 57.345 -0.101 0.000 1.274 255 W CB -1.240 28.322 29.460 0.171 0.000 1.148 255 W HN -0.013 nan 8.180 nan 0.000 0.498 256 F N 2.066 121.921 119.950 -0.159 0.000 2.120 256 F HA -0.258 4.262 4.527 -0.011 0.000 0.300 256 F C 2.275 177.789 175.800 -0.477 0.000 1.095 256 F CA 2.492 60.250 58.000 -0.403 0.000 1.249 256 F CB -0.631 37.923 39.000 -0.743 0.000 0.995 256 F HN -0.193 nan 8.300 nan 0.000 0.480 257 E N 0.473 120.060 120.200 -1.021 0.000 2.077 257 E HA -0.183 4.160 4.350 -0.011 0.000 0.193 257 E C 2.506 178.629 176.600 -0.796 0.000 0.989 257 E CA 1.386 57.054 56.400 -1.221 0.000 0.800 257 E CB -0.643 27.831 29.700 -2.043 0.000 0.746 257 E HN 0.464 nan 8.360 nan 0.000 0.452 258 L N -0.060 120.797 121.223 -0.611 0.000 2.141 258 L HA -0.122 4.211 4.340 -0.011 0.000 0.209 258 L C 2.451 179.150 176.870 -0.284 0.000 1.094 258 L CA 0.736 55.308 54.840 -0.448 0.000 0.763 258 L CB -0.394 41.367 42.059 -0.496 0.000 0.908 258 L HN 0.076 nan 8.230 nan 0.000 0.437 259 F N -0.058 119.742 119.950 -0.251 0.000 2.075 259 F HA -0.333 4.188 4.527 -0.011 0.000 0.297 259 F C 2.621 178.244 175.800 -0.295 0.000 1.113 259 F CA 1.644 59.537 58.000 -0.178 0.000 1.218 259 F CB -0.453 38.474 39.000 -0.123 0.000 0.984 259 F HN -0.052 nan 8.300 nan 0.000 0.472 260 Y N 1.236 121.097 120.300 -0.731 0.000 2.097 260 Y HA -0.298 4.245 4.550 -0.011 0.000 0.282 260 Y C 2.549 178.089 175.900 -0.599 0.000 1.152 260 Y CA 2.478 60.119 58.100 -0.766 0.000 1.136 260 Y CB -0.591 37.309 38.460 -0.932 0.000 0.975 260 Y HN 0.236 nan 8.280 nan 0.000 0.498 261 Q N -1.419 118.137 119.800 -0.407 0.000 2.163 261 Q HA -0.093 4.241 4.340 -0.011 0.000 0.198 261 Q C 1.415 177.195 176.000 -0.366 0.000 0.954 261 Q CA 1.137 56.747 55.803 -0.321 0.000 0.851 261 Q CB 0.269 28.877 28.738 -0.217 0.000 0.928 261 Q HN 0.458 nan 8.270 nan 0.000 0.459 262 Q N -1.710 117.843 119.800 -0.411 0.000 2.140 262 Q HA 0.181 4.514 4.340 -0.011 0.000 0.227 262 Q C 0.462 176.320 176.000 -0.237 0.000 0.798 262 Q CA 0.621 56.227 55.803 -0.329 0.000 0.987 262 Q CB 1.946 30.350 28.738 -0.557 0.000 1.161 262 Q HN 0.445 nan 8.270 nan 0.000 0.480 263 G N 1.167 109.752 108.800 -0.358 0.000 2.147 263 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.244 263 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.244 263 G C 0.113 175.027 174.900 0.024 0.000 1.005 263 G CA 0.288 45.228 45.100 -0.267 0.000 0.713 263 G HN 0.185 nan 8.290 nan 0.000 0.515 264 V N 0.660 120.623 119.914 0.081 0.000 2.439 264 V HA 0.241 4.354 4.120 -0.011 0.000 0.271 264 V C 1.266 177.691 176.094 0.553 0.000 1.040 264 V CA 0.819 63.290 62.300 0.285 0.000 1.002 264 V CB 1.381 33.309 31.823 0.175 0.000 1.000 264 V HN 0.545 nan 8.190 nan 0.000 0.477 265 Q N 3.730 123.836 119.800 0.510 0.000 2.281 265 Q HA 0.355 4.688 4.340 -0.011 0.000 0.215 265 Q C 0.362 176.721 176.000 0.597 0.000 0.867 265 Q CA 0.142 56.258 55.803 0.522 0.000 0.940 265 Q CB 0.949 29.897 28.738 0.351 0.000 1.111 265 Q HN 0.761 nan 8.270 nan 0.000 0.513 266 M N 0.904 120.806 119.600 0.502 0.000 2.326 266 M HA 0.302 4.776 4.480 -0.011 0.000 0.306 266 M C -1.755 174.551 176.300 0.010 0.000 1.054 266 M CA -0.408 55.100 55.300 0.347 0.000 0.922 266 M CB 2.240 34.993 32.600 0.256 0.000 1.632 266 M HN -0.171 nan 8.290 nan 0.000 0.436 267 Q N 4.701 124.287 119.800 -0.357 0.000 2.322 267 Q HA 0.587 4.920 4.340 -0.011 0.000 0.265 267 Q C -1.792 173.840 176.000 -0.614 0.000 0.985 267 Q CA -0.600 54.661 55.803 -0.903 0.000 0.849 267 Q CB 1.697 29.438 28.738 -1.661 0.000 1.274 267 Q HN 0.812 nan 8.270 nan 0.000 0.449 268 I N 2.684 122.844 120.570 -0.683 0.000 2.359 268 I HA 0.531 4.695 4.170 -0.011 0.000 0.294 268 I C 0.381 176.127 176.117 -0.619 0.000 0.987 268 I CA -0.651 60.183 61.300 -0.777 0.000 1.225 268 I CB 1.849 39.361 38.000 -0.812 0.000 1.366 268 I HN 0.644 nan 8.210 nan 0.000 0.466 269 G N 3.454 111.942 108.800 -0.519 0.000 2.481 269 G HA2 0.601 4.554 3.960 -0.011 0.000 0.315 269 G HA3 0.601 4.554 3.960 -0.011 0.000 0.315 269 G C -0.097 174.664 174.900 -0.232 0.000 1.231 269 G CA -0.766 44.147 45.100 -0.312 0.000 0.968 269 G HN 0.771 nan 8.290 nan 0.000 0.482 270 G N -0.330 108.384 108.800 -0.144 0.000 2.720 270 G HA2 0.323 4.277 3.960 -0.011 0.000 0.237 270 G HA3 0.323 4.277 3.960 -0.011 0.000 0.237 270 G C 1.487 176.358 174.900 -0.048 0.000 1.239 270 G CA 0.668 45.718 45.100 -0.083 0.000 0.847 270 G HN 1.367 nan 8.290 nan 0.000 0.593 271 S N -0.394 115.289 115.700 -0.029 0.000 2.419 271 S HA -0.188 4.275 4.470 -0.011 0.000 0.235 271 S C 1.443 176.051 174.600 0.014 0.000 1.019 271 S CA 1.745 59.937 58.200 -0.012 0.000 0.982 271 S CB -0.140 63.056 63.200 -0.006 0.000 0.789 271 S HN 0.718 nan 8.310 nan 0.000 0.490 272 D N -0.154 120.259 120.400 0.022 0.000 2.342 272 D HA 0.076 4.709 4.640 -0.011 0.000 0.221 272 D C 1.214 177.555 176.300 0.068 0.000 1.101 272 D CA -0.026 54.001 54.000 0.044 0.000 0.837 272 D CB -0.317 40.499 40.800 0.028 0.000 0.938 272 D HN 0.286 nan 8.370 nan 0.000 0.508 273 Q N -0.573 119.269 119.800 0.069 0.000 2.280 273 Q HA 0.028 4.361 4.340 -0.011 0.000 0.201 273 Q C 0.670 176.753 176.000 0.138 0.000 0.890 273 Q CA -0.242 55.607 55.803 0.077 0.000 0.947 273 Q CB -0.147 28.601 28.738 0.016 0.000 1.081 273 Q HN 0.362 nan 8.270 nan 0.000 0.502 274 Y N 1.337 121.651 120.300 0.023 0.000 2.097 274 Y HA -0.173 4.371 4.550 -0.009 0.000 0.282 274 Y C 2.193 178.130 175.900 0.062 0.000 1.152 274 Y CA 1.917 60.043 58.100 0.044 0.000 1.136 274 Y CB -0.594 37.895 38.460 0.048 0.000 0.975 274 Y HN 0.177 nan 8.280 nan 0.000 0.498 275 G N -0.354 108.443 108.800 -0.005 0.000 2.440 275 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.218 275 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.218 275 G C 1.544 176.427 174.900 -0.028 0.000 1.154 275 G CA 1.168 46.222 45.100 -0.077 0.000 0.767 275 G HN 0.559 nan 8.290 nan 0.000 0.552 276 N N 0.030 118.757 118.700 0.045 0.000 2.166 276 N HA -0.031 4.702 4.740 -0.011 0.000 0.186 276 N C 2.179 177.757 175.510 0.113 0.000 1.019 276 N CA 0.736 53.843 53.050 0.094 0.000 0.856 276 N CB -0.135 38.439 38.487 0.144 0.000 0.993 276 N HN 0.309 nan 8.380 nan 0.000 0.426 277 I N 0.962 121.591 120.570 0.098 0.000 2.252 277 I HA -0.217 3.946 4.170 -0.011 0.000 0.245 277 I C 1.823 178.036 176.117 0.160 0.000 1.102 277 I CA 0.643 62.053 61.300 0.183 0.000 1.385 277 I CB -0.191 37.903 38.000 0.157 0.000 1.064 277 I HN 0.157 nan 8.210 nan 0.000 0.414 278 I N 0.487 121.033 120.570 -0.039 0.000 2.163 278 I HA -0.263 3.900 4.170 -0.011 0.000 0.243 278 I C 2.692 178.797 176.117 -0.020 0.000 1.085 278 I CA 1.574 62.821 61.300 -0.087 0.000 1.347 278 I CB -1.375 36.486 38.000 -0.233 0.000 1.044 278 I HN 0.154 nan 8.210 nan 0.000 0.408 279 S N 0.846 116.544 115.700 -0.003 0.000 2.368 279 S HA -0.099 4.365 4.470 -0.011 0.000 0.225 279 S C 2.141 176.773 174.600 0.054 0.000 1.030 279 S CA 1.290 59.495 58.200 0.008 0.000 0.999 279 S CB -0.683 62.517 63.200 -0.001 0.000 0.844 279 S HN 0.623 nan 8.310 nan 0.000 0.459 280 G N 1.533 110.425 108.800 0.154 0.000 2.418 280 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.217 280 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.217 280 G C 1.331 176.246 174.900 0.024 0.000 1.158 280 G CA 0.548 45.805 45.100 0.261 0.000 0.771 280 G HN 0.431 nan 8.290 nan 0.000 0.545 281 L N -0.038 121.150 121.223 -0.058 0.000 2.083 281 L HA -0.062 4.271 4.340 -0.011 0.000 0.209 281 L C 2.892 179.632 176.870 -0.216 0.000 1.083 281 L CA 1.210 55.867 54.840 -0.304 0.000 0.752 281 L CB -0.365 41.586 42.059 -0.180 0.000 0.899 281 L HN 0.297 nan 8.230 nan 0.000 0.433 282 E N -0.521 119.614 120.200 -0.108 0.000 2.077 282 E HA -0.195 4.148 4.350 -0.011 0.000 0.193 282 E C 2.261 178.805 176.600 -0.094 0.000 0.989 282 E CA 1.302 57.649 56.400 -0.088 0.000 0.800 282 E CB -0.034 29.636 29.700 -0.050 0.000 0.746 282 E HN 0.258 nan 8.360 nan 0.000 0.452 283 V N 0.728 120.604 119.914 -0.064 0.000 2.295 283 V HA -0.233 3.880 4.120 -0.011 0.000 0.246 283 V C 2.319 178.333 176.094 -0.133 0.000 1.049 283 V CA 1.368 63.648 62.300 -0.033 0.000 1.024 283 V CB -0.346 31.527 31.823 0.083 0.000 0.648 283 V HN 0.140 nan 8.190 nan 0.000 0.447 284 V N 0.081 119.866 119.914 -0.214 0.000 2.343 284 V HA -0.258 3.855 4.120 -0.011 0.000 0.247 284 V C 2.474 178.372 176.094 -0.326 0.000 1.051 284 V CA 2.253 64.365 62.300 -0.314 0.000 1.036 284 V CB -0.707 30.774 31.823 -0.570 0.000 0.654 284 V HN 0.518 nan 8.190 nan 0.000 0.451 285 K N 1.195 121.423 120.400 -0.287 0.000 2.057 285 K HA -0.080 4.233 4.320 -0.011 0.000 0.207 285 K C 2.061 178.551 176.600 -0.184 0.000 1.049 285 K CA 1.784 57.935 56.287 -0.225 0.000 0.931 285 K CB -0.767 31.628 32.500 -0.175 0.000 0.714 285 K HN 0.370 nan 8.250 nan 0.000 0.440 286 A N 0.598 123.320 122.820 -0.164 0.000 1.877 286 A HA -0.063 4.250 4.320 -0.011 0.000 0.216 286 A C 2.410 179.884 177.584 -0.183 0.000 1.186 286 A CA 2.197 54.158 52.037 -0.127 0.000 0.620 286 A CB -1.197 17.755 19.000 -0.079 0.000 0.822 286 A HN 0.431 nan 8.150 nan 0.000 0.443 287 A N -0.330 122.294 122.820 -0.327 0.000 1.902 287 A HA -0.159 4.155 4.320 -0.011 0.000 0.217 287 A C 2.252 179.526 177.584 -0.516 0.000 1.181 287 A CA 1.586 53.260 52.037 -0.605 0.000 0.623 287 A CB -0.433 17.739 19.000 -1.380 0.000 0.818 287 A HN 0.562 nan 8.150 nan 0.000 0.443 288 R N -0.583 119.721 120.500 -0.328 0.000 2.090 288 R HA -0.039 4.295 4.340 -0.011 0.000 0.228 288 R C 1.831 178.098 176.300 -0.055 0.000 1.110 288 R CA 1.156 57.208 56.100 -0.079 0.000 0.973 288 R CB -0.152 30.096 30.300 -0.086 0.000 0.869 288 R HN 0.457 nan 8.270 nan 0.000 0.440 289 E N 0.359 120.504 120.200 -0.091 0.000 2.208 289 E HA -0.079 4.264 4.350 -0.011 0.000 0.193 289 E C 1.738 178.314 176.600 -0.039 0.000 0.988 289 E CA 1.297 57.664 56.400 -0.054 0.000 0.828 289 E CB 0.129 29.794 29.700 -0.058 0.000 0.763 289 E HN 0.295 nan 8.360 nan 0.000 0.478 290 S N 0.539 116.205 115.700 -0.057 0.000 2.575 290 S HA -0.016 4.447 4.470 -0.011 0.000 0.215 290 S C 0.807 175.401 174.600 -0.010 0.000 0.966 290 S CA -0.269 57.914 58.200 -0.029 0.000 0.911 290 S CB 0.062 63.245 63.200 -0.028 0.000 0.780 290 S HN -0.062 nan 8.310 nan 0.000 0.514 291 E N 4.068 124.267 120.200 -0.002 0.000 2.614 291 E HA 0.071 4.414 4.350 -0.011 0.000 0.245 291 E C -1.309 175.316 176.600 0.041 0.000 1.039 291 E CA -1.572 54.855 56.400 0.045 0.000 0.948 291 E CB 0.683 30.444 29.700 0.102 0.000 0.937 291 E HN 0.244 nan 8.360 nan 0.000 0.498 292 P HA -0.061 nan 4.420 nan 0.000 0.217 292 P C -0.060 177.259 177.300 0.032 0.000 1.154 292 P CA 0.448 63.567 63.100 0.031 0.000 0.841 292 P CB 0.042 31.760 31.700 0.030 0.000 0.788 293 D N 1.263 121.690 120.400 0.045 0.000 2.434 293 D HA -0.009 4.624 4.640 -0.011 0.000 0.252 293 D C -1.129 175.190 176.300 0.033 0.000 1.185 293 D CA -1.810 52.217 54.000 0.044 0.000 0.886 293 D CB 0.805 41.644 40.800 0.065 0.000 1.148 293 D HN 0.051 nan 8.370 nan 0.000 0.483 294 P HA -0.200 nan 4.420 nan 0.000 0.216 294 P C 1.296 178.578 177.300 -0.030 0.000 1.150 294 P CA 1.793 64.889 63.100 -0.006 0.000 0.837 294 P CB 0.100 31.794 31.700 -0.009 0.000 0.786 295 Q N 0.764 120.553 119.800 -0.019 0.000 2.119 295 Q HA -0.169 4.165 4.340 -0.011 0.000 0.201 295 Q C 2.144 178.103 176.000 -0.068 0.000 0.972 295 Q CA 1.350 57.120 55.803 -0.054 0.000 0.847 295 Q CB -1.324 27.421 28.738 0.012 0.000 0.903 295 Q HN 0.274 nan 8.270 nan 0.000 0.433 296 E N 0.341 120.577 120.200 0.060 0.000 2.106 296 E HA -0.101 4.243 4.350 -0.011 0.000 0.192 296 E C 2.109 178.777 176.600 0.113 0.000 0.984 296 E CA 0.969 57.472 56.400 0.171 0.000 0.806 296 E CB -0.151 29.687 29.700 0.231 0.000 0.750 296 E HN 0.689 nan 8.360 nan 0.000 0.458 297 R N 0.797 121.324 120.500 0.044 0.000 2.127 297 R HA -0.138 4.195 4.340 -0.011 0.000 0.238 297 R C 2.627 178.910 176.300 -0.029 0.000 1.134 297 R CA 1.915 58.035 56.100 0.033 0.000 0.975 297 R CB -0.539 29.768 30.300 0.012 0.000 0.865 297 R HN 0.109 nan 8.270 nan 0.000 0.447 298 K N 0.783 121.076 120.400 -0.178 0.000 2.113 298 K HA -0.205 4.108 4.320 -0.011 0.000 0.208 298 K C 1.774 178.235 176.600 -0.231 0.000 1.047 298 K CA 1.951 58.050 56.287 -0.314 0.000 0.928 298 K CB -0.996 31.105 32.500 -0.664 0.000 0.716 298 K HN 0.466 nan 8.250 nan 0.000 0.446 299 Y N -0.791 119.532 120.300 0.039 0.000 2.441 299 Y HA 0.046 4.589 4.550 -0.011 0.000 0.288 299 Y C 2.561 178.509 175.900 0.079 0.000 1.118 299 Y CA 0.548 58.655 58.100 0.012 0.000 1.215 299 Y CB 0.542 38.965 38.460 -0.063 0.000 1.118 299 Y HN 0.120 nan 8.280 nan 0.000 0.547 300 V N -2.837 117.252 119.914 0.293 0.000 3.263 300 V HA 0.151 4.265 4.120 -0.011 0.000 0.248 300 V C 0.605 176.879 176.094 0.301 0.000 1.145 300 V CA 0.347 62.891 62.300 0.406 0.000 1.107 300 V CB -0.331 31.781 31.823 0.481 0.000 0.797 300 V HN 0.065 nan 8.190 nan 0.000 0.467 301 T N 4.482 119.137 114.554 0.168 0.000 2.832 301 T HA 0.432 4.776 4.350 -0.011 0.000 0.296 301 T C -2.471 172.267 174.700 0.062 0.000 0.968 301 T CA -0.506 61.643 62.100 0.082 0.000 1.107 301 T CB 1.028 69.922 68.868 0.044 0.000 0.916 301 T HN 0.411 nan 8.240 nan 0.000 0.517 302 P HA 0.235 nan 4.420 nan 0.000 0.268 302 P C 0.410 177.721 177.300 0.017 0.000 1.205 302 P CA -0.248 62.862 63.100 0.016 0.000 0.771 302 P CB 0.890 32.574 31.700 -0.028 0.000 0.858 303 K N -0.223 120.194 120.400 0.028 0.000 2.399 303 K HA 0.138 4.451 4.320 -0.011 0.000 0.196 303 K C 0.770 177.378 176.600 0.012 0.000 1.117 303 K CA 0.553 56.851 56.287 0.018 0.000 0.965 303 K CB 0.625 33.141 32.500 0.026 0.000 0.983 303 K HN 0.423 nan 8.250 nan 0.000 0.531 304 T N -1.620 112.945 114.554 0.018 0.000 2.887 304 T HA 0.473 4.817 4.350 -0.011 0.000 0.292 304 T C 0.344 175.044 174.700 -0.001 0.000 1.087 304 T CA -0.187 61.919 62.100 0.011 0.000 1.009 304 T CB 1.819 70.703 68.868 0.026 0.000 1.203 304 T HN 0.042 nan 8.240 nan 0.000 0.518 305 A N 1.237 124.043 122.820 -0.024 0.000 1.933 305 A HA 0.125 4.438 4.320 -0.011 0.000 0.218 305 A C 2.027 179.583 177.584 -0.047 0.000 1.175 305 A CA 1.336 53.332 52.037 -0.069 0.000 0.628 305 A CB -0.802 18.128 19.000 -0.117 0.000 0.814 305 A HN 0.730 nan 8.150 nan 0.000 0.444 306 L N -0.324 120.906 121.223 0.012 0.000 2.610 306 L HA -0.044 4.290 4.340 -0.011 0.000 0.232 306 L C 1.061 178.016 176.870 0.142 0.000 1.149 306 L CA 0.237 55.141 54.840 0.107 0.000 0.872 306 L CB -0.264 41.861 42.059 0.110 0.000 0.992 306 L HN 0.230 nan 8.230 nan 0.000 0.447 307 D N -0.204 120.253 120.400 0.095 0.000 2.312 307 D HA -0.054 4.580 4.640 -0.011 0.000 0.211 307 D C 0.945 177.274 176.300 0.048 0.000 0.964 307 D CA 0.616 54.674 54.000 0.096 0.000 0.877 307 D CB 0.150 40.994 40.800 0.072 0.000 0.924 307 D HN 0.243 nan 8.370 nan 0.000 0.515 308 E N 0.045 120.283 120.200 0.063 0.000 2.392 308 E HA 0.070 4.413 4.350 -0.011 0.000 0.256 308 E C 0.136 176.738 176.600 0.004 0.000 1.145 308 E CA -0.156 56.250 56.400 0.010 0.000 0.929 308 E CB 0.998 30.748 29.700 0.083 0.000 0.998 308 E HN 0.032 nan 8.360 nan 0.000 0.442 309 C N 1.110 120.333 119.300 -0.128 0.000 2.443 309 C HA 0.547 5.000 4.460 -0.011 0.000 0.369 309 C C 0.415 175.395 174.990 -0.018 0.000 1.241 309 C CA -0.582 58.377 59.018 -0.097 0.000 2.413 309 C CB 0.317 27.786 27.740 -0.452 0.000 2.451 309 C HN 0.500 nan 8.230 nan 0.000 0.595 310 V N 0.328 120.337 119.914 0.157 0.000 3.130 310 V HA 1.089 5.202 4.120 -0.011 0.000 0.310 310 V C -0.284 176.052 176.094 0.403 0.000 1.158 310 V CA -0.094 62.292 62.300 0.142 0.000 1.029 310 V CB 1.505 33.263 31.823 -0.109 0.000 1.057 310 V HN 1.209 nan 8.190 nan 0.000 0.436 311 G N 0.635 109.636 108.800 0.335 0.000 2.660 311 G HA2 0.877 4.831 3.960 -0.011 0.000 0.290 311 G HA3 0.877 4.831 3.960 -0.011 0.000 0.290 311 G C -1.633 173.492 174.900 0.375 0.000 1.432 311 G CA -0.230 45.054 45.100 0.306 0.000 0.807 311 G HN 2.012 nan 8.290 nan 0.000 0.485 312 F N -1.015 119.004 119.950 0.115 0.000 2.668 312 F HA 0.846 5.368 4.527 -0.009 0.000 0.309 312 F C -0.224 175.589 175.800 0.022 0.000 1.117 312 F CA -0.797 57.275 58.000 0.120 0.000 0.951 312 F CB 1.620 40.742 39.000 0.204 0.000 1.323 312 F HN 0.739 nan 8.300 nan 0.000 0.451 313 T N 0.191 114.805 114.554 0.100 0.000 2.950 313 T HA 0.748 5.091 4.350 -0.011 0.000 0.288 313 T C -0.298 174.429 174.700 0.046 0.000 1.035 313 T CA -0.377 61.690 62.100 -0.055 0.000 1.028 313 T CB 1.553 70.420 68.868 -0.003 0.000 1.109 313 T HN 1.313 nan 8.240 nan 0.000 0.514 314 V N -1.580 118.298 119.914 -0.060 0.000 2.837 314 V HA 0.730 4.844 4.120 -0.011 0.000 0.310 314 V C -2.689 173.393 176.094 -0.020 0.000 1.059 314 V CA -2.872 59.419 62.300 -0.014 0.000 1.004 314 V CB 0.453 32.226 31.823 -0.084 0.000 1.045 314 V HN 0.807 nan 8.190 nan 0.000 0.465 315 P HA 0.206 nan 4.420 nan 0.000 0.270 315 P C -0.649 176.634 177.300 -0.028 0.000 1.223 315 P CA -0.309 62.769 63.100 -0.037 0.000 0.785 315 P CB 0.488 32.152 31.700 -0.059 0.000 0.923 316 L N 2.856 124.068 121.223 -0.018 0.000 2.313 316 L HA 0.235 4.569 4.340 -0.011 0.000 0.282 316 L C -0.821 176.052 176.870 0.005 0.000 1.092 316 L CA -0.149 54.692 54.840 0.002 0.000 0.831 316 L CB -0.445 41.615 42.059 0.003 0.000 1.159 316 L HN 0.102 nan 8.230 nan 0.000 0.442 317 L N 5.570 126.814 121.223 0.034 0.000 2.265 317 L HA 0.609 4.942 4.340 -0.011 0.000 0.289 317 L C 0.301 177.232 176.870 0.101 0.000 1.033 317 L CA 0.029 54.895 54.840 0.044 0.000 0.814 317 L CB 1.076 43.136 42.059 0.003 0.000 1.203 317 L HN 0.843 nan 8.230 nan 0.000 0.423 318 T N -1.192 113.399 114.554 0.063 0.000 2.901 318 T HA 0.754 5.097 4.350 -0.011 0.000 0.293 318 T C -0.468 174.259 174.700 0.045 0.000 1.084 318 T CA -0.978 61.159 62.100 0.061 0.000 1.008 318 T CB 2.141 71.024 68.868 0.026 0.000 1.170 318 T HN 0.410 nan 8.240 nan 0.000 0.509 319 D N -0.263 120.155 120.400 0.030 0.000 2.506 319 D HA 0.306 4.939 4.640 -0.011 0.000 0.272 319 D C 1.440 177.735 176.300 -0.007 0.000 1.214 319 D CA -0.360 53.643 54.000 0.005 0.000 1.067 319 D CB 0.189 40.980 40.800 -0.016 0.000 1.117 319 D HN 0.536 nan 8.370 nan 0.000 0.578 320 S N -1.500 114.191 115.700 -0.015 0.000 2.515 320 S HA -0.049 4.415 4.470 -0.011 0.000 0.231 320 S C 1.424 176.014 174.600 -0.016 0.000 0.987 320 S CA 0.215 58.406 58.200 -0.015 0.000 0.936 320 S CB -0.385 62.805 63.200 -0.017 0.000 0.766 320 S HN 0.348 nan 8.310 nan 0.000 0.528 321 S N 0.363 116.052 115.700 -0.020 0.000 2.575 321 S HA 0.468 4.932 4.470 -0.011 0.000 0.215 321 S C 1.478 176.067 174.600 -0.018 0.000 0.966 321 S CA 0.362 58.550 58.200 -0.020 0.000 0.911 321 S CB 0.218 63.403 63.200 -0.026 0.000 0.780 321 S HN 0.941 nan 8.310 nan 0.000 0.514 322 G N 1.224 110.015 108.800 -0.015 0.000 2.176 322 G HA2 -0.181 3.773 3.960 -0.011 0.000 0.232 322 G HA3 -0.181 3.773 3.960 -0.011 0.000 0.232 322 G C 0.203 175.093 174.900 -0.016 0.000 0.986 322 G CA -0.179 44.913 45.100 -0.013 0.000 0.643 322 G HN 0.803 nan 8.290 nan 0.000 0.522 323 A N 0.934 123.742 122.820 -0.021 0.000 2.477 323 A HA 0.539 4.853 4.320 -0.011 0.000 0.246 323 A C 0.750 178.324 177.584 -0.018 0.000 1.078 323 A CA 0.186 52.203 52.037 -0.033 0.000 0.770 323 A CB 0.354 19.328 19.000 -0.043 0.000 1.011 323 A HN 0.285 nan 8.150 nan 0.000 0.494 324 K N 2.123 122.498 120.400 -0.043 0.000 2.368 324 K HA 0.070 4.384 4.320 -0.011 0.000 0.282 324 K C -0.274 176.308 176.600 -0.029 0.000 1.035 324 K CA -0.004 56.267 56.287 -0.027 0.000 0.973 324 K CB 0.259 32.711 32.500 -0.079 0.000 0.957 324 K HN 0.595 nan 8.250 nan 0.000 0.474 325 F N 1.344 121.254 119.950 -0.067 0.000 2.612 325 F HA 0.107 4.628 4.527 -0.009 0.000 0.389 325 F C 1.358 177.049 175.800 -0.181 0.000 1.055 325 F CA 1.841 59.807 58.000 -0.057 0.000 1.232 325 F CB 0.180 39.184 39.000 0.007 0.000 1.044 325 F HN 0.887 nan 8.300 nan 0.000 0.560 326 G N 3.715 111.798 108.800 -1.195 0.000 2.175 326 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.244 326 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.244 326 G C -0.170 174.115 174.900 -1.026 0.000 0.982 326 G CA -0.224 44.094 45.100 -1.303 0.000 0.641 326 G HN 0.551 nan 8.290 nan 0.000 0.527 327 K N 0.763 120.734 120.400 -0.716 0.000 2.307 327 K HA 0.606 4.919 4.320 -0.011 0.000 0.263 327 K C -0.820 175.558 176.600 -0.371 0.000 0.973 327 K CA -0.401 55.569 56.287 -0.528 0.000 0.846 327 K CB 1.809 34.095 32.500 -0.356 0.000 1.100 327 K HN 0.144 nan 8.250 nan 0.000 0.438 328 S N 2.170 117.659 115.700 -0.351 0.000 2.622 328 S HA 0.570 5.033 4.470 -0.011 0.000 0.283 328 S C -0.054 174.469 174.600 -0.127 0.000 1.197 328 S CA 0.545 58.648 58.200 -0.161 0.000 1.146 328 S CB -0.176 62.947 63.200 -0.129 0.000 1.007 328 S HN 0.856 nan 8.310 nan 0.000 0.478 329 A N 3.588 126.352 122.820 -0.094 0.000 5.676 329 A HA -0.081 4.232 4.320 -0.011 0.000 0.262 329 A C 0.929 178.459 177.584 -0.091 0.000 2.193 329 A CA 0.324 52.319 52.037 -0.071 0.000 0.712 329 A CB -1.751 17.223 19.000 -0.044 0.000 1.068 329 A HN 1.701 nan 8.150 nan 0.000 0.349 330 G N 0.408 109.170 108.800 -0.064 0.000 3.709 330 G HA2 0.473 4.427 3.960 -0.011 0.000 0.272 330 G HA3 0.473 4.427 3.960 -0.011 0.000 0.272 330 G C -0.123 174.740 174.900 -0.061 0.000 1.259 330 G CA 1.252 46.316 45.100 -0.059 0.000 1.512 330 G HN 1.329 nan 8.290 nan 0.000 0.625 331 N N -1.158 117.466 118.700 -0.126 0.000 2.935 331 N HA 0.528 5.262 4.740 -0.011 0.000 0.248 331 N C -0.371 174.909 175.510 -0.382 0.000 1.276 331 N CA -0.286 52.678 53.050 -0.144 0.000 0.906 331 N CB 1.035 39.524 38.487 0.003 0.000 1.564 331 N HN 0.168 nan 8.380 nan 0.000 0.500 332 A N 1.177 123.612 122.820 -0.641 0.000 2.346 332 A HA 0.544 4.857 4.320 -0.011 0.000 0.252 332 A C -0.234 176.744 177.584 -1.011 0.000 1.089 332 A CA -0.124 51.252 52.037 -1.101 0.000 0.797 332 A CB -0.096 17.761 19.000 -1.905 0.000 1.047 332 A HN 0.592 nan 8.150 nan 0.000 0.494 333 I N 1.180 121.202 120.570 -0.913 0.000 2.282 333 I HA 0.155 4.318 4.170 -0.011 0.000 0.290 333 I C -0.647 175.288 176.117 -0.304 0.000 1.090 333 I CA 0.313 61.254 61.300 -0.597 0.000 1.231 333 I CB 0.185 37.643 38.000 -0.903 0.000 1.434 333 I HN 0.595 nan 8.210 nan 0.000 0.487 334 W N 5.775 127.154 121.300 0.132 0.000 2.184 334 W HA 0.266 4.920 4.660 -0.010 0.000 0.338 334 W C 1.135 177.851 176.519 0.329 0.000 1.257 334 W CA -0.757 56.720 57.345 0.219 0.000 1.243 334 W CB 0.407 29.963 29.460 0.161 0.000 1.122 334 W HN 0.373 nan 8.180 nan 0.000 0.585 335 L N 0.915 122.440 121.223 0.504 0.000 2.313 335 L HA -0.047 4.286 4.340 -0.011 0.000 0.214 335 L C 0.754 177.747 176.870 0.204 0.000 1.119 335 L CA 0.609 55.620 54.840 0.283 0.000 0.809 335 L CB -0.643 41.513 42.059 0.162 0.000 0.933 335 L HN 0.405 nan 8.230 nan 0.000 0.449 336 D N 1.496 122.046 120.400 0.249 0.000 2.339 336 D HA 0.071 4.704 4.640 -0.011 0.000 0.256 336 D C -1.495 174.865 176.300 0.101 0.000 1.214 336 D CA -2.241 51.822 54.000 0.105 0.000 0.877 336 D CB 1.480 42.307 40.800 0.044 0.000 1.111 336 D HN -0.089 nan 8.370 nan 0.000 0.478 337 P HA -0.152 nan 4.420 nan 0.000 0.225 337 P C 0.709 178.039 177.300 0.051 0.000 1.148 337 P CA 0.871 63.928 63.100 -0.072 0.000 0.779 337 P CB 0.019 31.578 31.700 -0.235 0.000 0.780 338 Y N 0.018 120.363 120.300 0.075 0.000 2.516 338 Y HA 0.030 4.573 4.550 -0.011 0.000 0.291 338 Y C 2.516 178.437 175.900 0.035 0.000 1.131 338 Y CA 0.274 58.395 58.100 0.035 0.000 1.281 338 Y CB -0.983 37.474 38.460 -0.005 0.000 1.013 338 Y HN 0.136 nan 8.280 nan 0.000 0.554 339 Q N -1.216 118.697 119.800 0.187 0.000 2.387 339 Q HA 0.142 4.476 4.340 -0.011 0.000 0.212 339 Q C -0.045 176.129 176.000 0.290 0.000 0.925 339 Q CA 0.786 56.674 55.803 0.143 0.000 0.901 339 Q CB 0.646 29.326 28.738 -0.097 0.000 1.020 339 Q HN 0.096 nan 8.270 nan 0.000 0.545 340 T N 1.455 116.210 114.554 0.335 0.000 2.847 340 T HA 0.237 4.580 4.350 -0.011 0.000 0.291 340 T C -0.373 174.485 174.700 0.264 0.000 0.998 340 T CA -0.536 61.763 62.100 0.332 0.000 0.967 340 T CB 1.592 70.699 68.868 0.398 0.000 0.954 340 T HN 0.226 nan 8.240 nan 0.000 0.441 341 S N 2.279 118.117 115.700 0.231 0.000 2.576 341 S HA 0.134 4.598 4.470 -0.011 0.000 0.272 341 S C 1.650 176.352 174.600 0.169 0.000 1.352 341 S CA -0.672 57.638 58.200 0.183 0.000 1.021 341 S CB 0.447 63.774 63.200 0.212 0.000 0.887 341 S HN 0.380 nan 8.310 nan 0.000 0.542 342 V N 1.580 121.505 119.914 0.018 0.000 2.407 342 V HA -0.124 3.989 4.120 -0.011 0.000 0.248 342 V C 1.901 178.150 176.094 0.258 0.000 1.055 342 V CA 2.230 64.488 62.300 -0.070 0.000 1.049 342 V CB -1.363 30.317 31.823 -0.237 0.000 0.662 342 V HN 0.899 nan 8.190 nan 0.000 0.455 343 F N 1.477 121.523 119.950 0.159 0.000 2.126 343 F HA -0.221 4.300 4.527 -0.010 0.000 0.299 343 F C 2.149 178.183 175.800 0.390 0.000 1.096 343 F CA 2.149 60.298 58.000 0.247 0.000 1.255 343 F CB -0.225 38.836 39.000 0.102 0.000 0.997 343 F HN 0.199 nan 8.300 nan 0.000 0.479 344 D N -0.429 120.194 120.400 0.372 0.000 2.194 344 D HA -0.149 4.485 4.640 -0.011 0.000 0.204 344 D C 2.037 178.477 176.300 0.233 0.000 0.964 344 D CA 0.935 55.087 54.000 0.253 0.000 0.846 344 D CB -0.529 40.435 40.800 0.274 0.000 0.962 344 D HN 0.389 nan 8.370 nan 0.000 0.490 345 F N 0.233 120.285 119.950 0.170 0.000 2.113 345 F HA -0.238 4.282 4.527 -0.011 0.000 0.297 345 F C 2.330 178.308 175.800 0.296 0.000 1.103 345 F CA 1.188 59.323 58.000 0.225 0.000 1.248 345 F CB -0.275 38.917 39.000 0.320 0.000 0.999 345 F HN -0.082 nan 8.300 nan 0.000 0.475 346 Y N 0.689 121.238 120.300 0.414 0.000 2.165 346 Y HA -0.152 4.392 4.550 -0.010 0.000 0.286 346 Y C 2.466 178.234 175.900 -0.220 0.000 1.155 346 Y CA 1.687 59.881 58.100 0.157 0.000 1.164 346 Y CB -0.929 37.568 38.460 0.061 0.000 0.978 346 Y HN 0.117 nan 8.280 nan 0.000 0.513 347 G N -0.990 107.729 108.800 -0.136 0.000 2.440 347 G HA2 -0.387 3.567 3.960 -0.011 0.000 0.218 347 G HA3 -0.387 3.567 3.960 -0.011 0.000 0.218 347 G C 1.522 176.260 174.900 -0.269 0.000 1.154 347 G CA 1.044 45.926 45.100 -0.363 0.000 0.767 347 G HN 0.619 nan 8.290 nan 0.000 0.552 348 Y N 0.672 120.769 120.300 -0.340 0.000 2.069 348 Y HA -0.237 4.307 4.550 -0.011 0.000 0.278 348 Y C 2.469 177.983 175.900 -0.643 0.000 1.175 348 Y CA 2.194 59.970 58.100 -0.540 0.000 1.134 348 Y CB -0.318 37.671 38.460 -0.785 0.000 0.965 348 Y HN 0.194 nan 8.280 nan 0.000 0.498 349 F N -1.658 118.004 119.950 -0.480 0.000 2.186 349 F HA -0.180 4.339 4.527 -0.012 0.000 0.299 349 F C 2.511 178.005 175.800 -0.509 0.000 1.090 349 F CA 1.332 59.023 58.000 -0.514 0.000 1.307 349 F CB -0.860 37.893 39.000 -0.411 0.000 1.019 349 F HN -0.040 nan 8.300 nan 0.000 0.489 350 V N 0.706 120.384 119.914 -0.392 0.000 2.626 350 V HA -0.201 3.912 4.120 -0.011 0.000 0.252 350 V C 2.053 177.942 176.094 -0.342 0.000 1.067 350 V CA 1.648 63.687 62.300 -0.436 0.000 1.081 350 V CB -0.374 31.116 31.823 -0.555 0.000 0.686 350 V HN 0.253 nan 8.190 nan 0.000 0.468 351 R N -0.336 119.951 120.500 -0.356 0.000 2.313 351 R HA 0.090 4.423 4.340 -0.011 0.000 0.199 351 R C 0.596 176.708 176.300 -0.314 0.000 0.958 351 R CA -0.203 55.718 56.100 -0.300 0.000 1.047 351 R CB -0.031 30.093 30.300 -0.293 0.000 0.955 351 R HN 0.351 nan 8.270 nan 0.000 0.481 352 R N 1.448 121.738 120.500 -0.349 0.000 2.694 352 R HA 0.022 4.355 4.340 -0.011 0.000 0.268 352 R C 0.647 176.850 176.300 -0.163 0.000 1.061 352 R CA 0.103 56.037 56.100 -0.277 0.000 1.133 352 R CB 0.408 30.580 30.300 -0.213 0.000 1.020 352 R HN 0.104 nan 8.270 nan 0.000 0.475 353 S N 0.280 115.908 115.700 -0.119 0.000 2.592 353 S HA 0.068 4.531 4.470 -0.011 0.000 0.271 353 S C 0.531 175.108 174.600 -0.039 0.000 1.326 353 S CA -0.711 57.449 58.200 -0.067 0.000 1.024 353 S CB 0.992 64.159 63.200 -0.054 0.000 0.921 353 S HN 0.416 nan 8.310 nan 0.000 0.527 354 D N 1.250 121.657 120.400 0.010 0.000 2.182 354 D HA -0.163 4.470 4.640 -0.011 0.000 0.201 354 D C 1.889 178.202 176.300 0.023 0.000 0.986 354 D CA 1.788 55.826 54.000 0.063 0.000 0.847 354 D CB -0.330 40.553 40.800 0.139 0.000 0.942 354 D HN 0.857 nan 8.370 nan 0.000 0.467 355 Q N 1.334 121.136 119.800 0.004 0.000 2.167 355 Q HA -0.169 4.164 4.340 -0.011 0.000 0.202 355 Q C 1.559 177.547 176.000 -0.021 0.000 0.970 355 Q CA 1.696 57.495 55.803 -0.007 0.000 0.855 355 Q CB -0.151 28.581 28.738 -0.010 0.000 0.911 355 Q HN 0.521 nan 8.270 nan 0.000 0.438 356 E N -1.154 119.029 120.200 -0.029 0.000 2.473 356 E HA 0.041 4.385 4.350 -0.011 0.000 0.204 356 E C 1.746 178.322 176.600 -0.040 0.000 0.994 356 E CA 0.490 56.871 56.400 -0.032 0.000 0.945 356 E CB -0.112 29.574 29.700 -0.022 0.000 0.990 356 E HN 0.171 nan 8.360 nan 0.000 0.493 357 V N 1.909 121.788 119.914 -0.058 0.000 2.407 357 V HA -0.271 3.843 4.120 -0.011 0.000 0.248 357 V C 2.263 178.313 176.094 -0.075 0.000 1.055 357 V CA 2.562 64.813 62.300 -0.082 0.000 1.049 357 V CB -0.045 31.683 31.823 -0.158 0.000 0.662 357 V HN 0.403 nan 8.190 nan 0.000 0.455 358 E N -0.314 119.841 120.200 -0.075 0.000 2.077 358 E HA -0.247 4.097 4.350 -0.011 0.000 0.193 358 E C 2.007 178.568 176.600 -0.066 0.000 0.989 358 E CA 1.572 57.933 56.400 -0.065 0.000 0.800 358 E CB -0.118 29.550 29.700 -0.053 0.000 0.746 358 E HN 0.640 nan 8.360 nan 0.000 0.452 359 N N 0.488 119.147 118.700 -0.068 0.000 2.120 359 N HA -0.146 4.588 4.740 -0.011 0.000 0.188 359 N C 1.949 177.410 175.510 -0.081 0.000 1.024 359 N CA 0.978 53.972 53.050 -0.094 0.000 0.852 359 N CB -0.202 38.233 38.487 -0.087 0.000 1.003 359 N HN 0.263 nan 8.380 nan 0.000 0.424 360 L N 0.458 121.674 121.223 -0.012 0.000 2.156 360 L HA -0.020 4.313 4.340 -0.011 0.000 0.208 360 L C 2.192 179.134 176.870 0.121 0.000 1.095 360 L CA 0.425 55.334 54.840 0.114 0.000 0.770 360 L CB -0.374 41.779 42.059 0.157 0.000 0.914 360 L HN 0.097 nan 8.230 nan 0.000 0.439 361 L N -0.094 121.146 121.223 0.029 0.000 2.042 361 L HA -0.244 4.090 4.340 -0.011 0.000 0.210 361 L C 2.663 179.535 176.870 0.004 0.000 1.076 361 L CA 1.500 56.350 54.840 0.016 0.000 0.749 361 L CB -0.456 41.595 42.059 -0.013 0.000 0.893 361 L HN 0.217 nan 8.230 nan 0.000 0.432 362 K N 0.010 120.374 120.400 -0.060 0.000 2.026 362 K HA -0.164 4.150 4.320 -0.011 0.000 0.208 362 K C 2.080 178.554 176.600 -0.210 0.000 1.048 362 K CA 1.279 57.486 56.287 -0.134 0.000 0.929 362 K CB -0.227 32.143 32.500 -0.216 0.000 0.713 362 K HN 0.244 nan 8.250 nan 0.000 0.439 363 L N -0.823 120.223 121.223 -0.295 0.000 2.072 363 L HA -0.082 4.251 4.340 -0.011 0.000 0.205 363 L C 1.555 178.201 176.870 -0.373 0.000 1.079 363 L CA 1.166 55.714 54.840 -0.487 0.000 0.752 363 L CB -0.075 41.539 42.059 -0.742 0.000 0.906 363 L HN 0.104 nan 8.230 nan 0.000 0.436 364 F N -0.925 119.014 119.950 -0.017 0.000 2.654 364 F HA 0.132 4.653 4.527 -0.011 0.000 0.303 364 F C 0.964 176.657 175.800 -0.180 0.000 1.099 364 F CA -0.388 57.570 58.000 -0.071 0.000 1.270 364 F CB 0.547 39.514 39.000 -0.055 0.000 1.024 364 F HN -0.021 nan 8.300 nan 0.000 0.548 365 T N -4.132 110.393 114.554 -0.048 0.000 2.901 365 T HA 0.394 4.738 4.350 -0.011 0.000 0.293 365 T C -0.192 174.404 174.700 -0.173 0.000 1.084 365 T CA -0.484 61.530 62.100 -0.143 0.000 1.008 365 T CB 1.224 70.103 68.868 0.018 0.000 1.170 365 T HN -0.088 nan 8.240 nan 0.000 0.509 366 F N 0.473 120.486 119.950 0.105 0.000 2.639 366 F HA 0.455 4.975 4.527 -0.012 0.000 0.300 366 F C 0.992 176.961 175.800 0.282 0.000 1.109 366 F CA -0.844 57.188 58.000 0.053 0.000 1.335 366 F CB -0.348 38.475 39.000 -0.295 0.000 1.014 366 F HN 0.288 nan 8.300 nan 0.000 0.537 367 M N 2.548 122.364 119.600 0.361 0.000 2.269 367 M HA 0.112 4.585 4.480 -0.011 0.000 0.350 367 M C -2.044 174.440 176.300 0.307 0.000 1.429 367 M CA -1.471 53.990 55.300 0.268 0.000 1.063 367 M CB -0.047 32.649 32.600 0.160 0.000 1.841 367 M HN -0.188 nan 8.290 nan 0.000 0.455 368 P HA -0.053 nan 4.420 nan 0.000 0.267 368 P C 0.746 178.107 177.300 0.103 0.000 1.201 368 P CA -0.158 63.051 63.100 0.182 0.000 0.775 368 P CB 0.432 32.208 31.700 0.126 0.000 0.854 369 I N 1.273 121.872 120.570 0.049 0.000 2.264 369 I HA -0.231 3.932 4.170 -0.011 0.000 0.248 369 I C 2.175 178.300 176.117 0.013 0.000 1.111 369 I CA 2.210 63.514 61.300 0.007 0.000 1.382 369 I CB -1.749 36.231 38.000 -0.033 0.000 1.060 369 I HN 0.403 nan 8.210 nan 0.000 0.418 370 S N 0.175 115.887 115.700 0.020 0.000 2.383 370 S HA -0.254 4.209 4.470 -0.011 0.000 0.229 370 S C 1.910 176.527 174.600 0.028 0.000 1.030 370 S CA 1.482 59.694 58.200 0.019 0.000 1.002 370 S CB -0.589 62.621 63.200 0.017 0.000 0.829 370 S HN 0.552 nan 8.310 nan 0.000 0.467 371 E N 1.107 121.333 120.200 0.043 0.000 2.047 371 E HA -0.082 4.262 4.350 -0.011 0.000 0.191 371 E C 2.047 178.671 176.600 0.040 0.000 0.987 371 E CA 1.316 57.745 56.400 0.048 0.000 0.799 371 E CB -0.256 29.486 29.700 0.069 0.000 0.752 371 E HN 0.659 nan 8.360 nan 0.000 0.449 372 I N 0.757 121.349 120.570 0.038 0.000 2.208 372 I HA -0.269 3.894 4.170 -0.011 0.000 0.245 372 I C 2.438 178.562 176.117 0.012 0.000 1.097 372 I CA 1.362 62.674 61.300 0.021 0.000 1.363 372 I CB -0.445 37.561 38.000 0.010 0.000 1.051 372 I HN 0.153 nan 8.210 nan 0.000 0.413 373 T N 0.340 114.900 114.554 0.010 0.000 2.720 373 T HA -0.234 4.109 4.350 -0.011 0.000 0.268 373 T C 1.910 176.621 174.700 0.019 0.000 1.037 373 T CA 1.649 63.754 62.100 0.009 0.000 1.144 373 T CB -0.184 68.686 68.868 0.003 0.000 0.864 373 T HN 0.155 nan 8.240 nan 0.000 0.444 374 K N 0.934 121.348 120.400 0.024 0.000 2.057 374 K HA -0.025 4.288 4.320 -0.011 0.000 0.206 374 K C 2.367 178.990 176.600 0.039 0.000 1.050 374 K CA 1.440 57.745 56.287 0.029 0.000 0.935 374 K CB -0.862 31.655 32.500 0.029 0.000 0.715 374 K HN 0.174 nan 8.250 nan 0.000 0.439 375 T N 1.242 115.819 114.554 0.039 0.000 2.665 375 T HA -0.165 4.178 4.350 -0.011 0.000 0.268 375 T C 1.630 176.369 174.700 0.065 0.000 1.035 375 T CA 1.779 63.907 62.100 0.046 0.000 1.151 375 T CB -0.142 68.743 68.868 0.027 0.000 0.862 375 T HN 0.141 nan 8.240 nan 0.000 0.438 376 M N 1.024 120.653 119.600 0.048 0.000 2.175 376 M HA -0.015 4.458 4.480 -0.011 0.000 0.264 376 M C 2.309 178.666 176.300 0.095 0.000 1.063 376 M CA 1.202 56.547 55.300 0.075 0.000 1.119 376 M CB -1.160 31.461 32.600 0.036 0.000 1.377 376 M HN 0.463 nan 8.290 nan 0.000 0.415 377 E N 0.554 120.790 120.200 0.060 0.000 2.077 377 E HA -0.216 4.128 4.350 -0.011 0.000 0.193 377 E C 1.595 178.229 176.600 0.055 0.000 0.989 377 E CA 1.250 57.679 56.400 0.048 0.000 0.800 377 E CB 0.143 29.861 29.700 0.031 0.000 0.746 377 E HN 0.372 nan 8.360 nan 0.000 0.452 378 E N 0.194 120.435 120.200 0.068 0.000 2.072 378 E HA -0.207 4.136 4.350 -0.011 0.000 0.191 378 E C 2.014 178.668 176.600 0.089 0.000 0.985 378 E CA 1.406 57.847 56.400 0.068 0.000 0.801 378 E CB -0.683 29.060 29.700 0.072 0.000 0.750 378 E HN 0.501 nan 8.360 nan 0.000 0.452 379 H N 1.411 120.493 119.070 0.020 0.000 2.319 379 H HA -0.096 4.453 4.556 -0.013 0.000 0.299 379 H C 2.169 177.505 175.328 0.015 0.000 1.092 379 H CA 2.067 58.127 56.048 0.021 0.000 1.302 379 H CB -0.341 29.431 29.762 0.018 0.000 1.373 379 H HN 0.264 nan 8.280 nan 0.000 0.497 380 I N -1.323 119.251 120.570 0.005 0.000 3.001 380 I HA -0.082 4.081 4.170 -0.011 0.000 0.268 380 I C 1.762 177.831 176.117 -0.080 0.000 1.267 380 I CA 0.974 62.227 61.300 -0.079 0.000 1.472 380 I CB -0.205 37.795 38.000 0.001 0.000 1.089 380 I HN 0.070 nan 8.210 nan 0.000 0.468 381 K N 0.853 121.223 120.400 -0.050 0.000 2.103 381 K HA -0.149 4.164 4.320 -0.011 0.000 0.207 381 K C 0.181 176.743 176.600 -0.063 0.000 1.048 381 K CA 1.543 57.806 56.287 -0.039 0.000 0.930 381 K CB -0.190 32.301 32.500 -0.015 0.000 0.716 381 K HN 0.391 nan 8.250 nan 0.000 0.444 382 D N -1.702 118.634 120.400 -0.106 0.000 2.474 382 D HA 0.144 4.777 4.640 -0.011 0.000 0.234 382 D C -2.455 173.725 176.300 -0.200 0.000 1.323 382 D CA -1.589 52.344 54.000 -0.111 0.000 0.915 382 D CB 1.216 41.984 40.800 -0.053 0.000 1.487 382 D HN -0.269 nan 8.370 nan 0.000 0.524 383 P HA -0.170 nan 4.420 nan 0.000 0.217 383 P C 1.529 178.738 177.300 -0.152 0.000 1.148 383 P CA 1.378 64.192 63.100 -0.477 0.000 0.828 383 P CB 0.236 31.746 31.700 -0.317 0.000 0.783 384 S N -0.703 114.954 115.700 -0.071 0.000 2.440 384 S HA -0.179 4.285 4.470 -0.011 0.000 0.240 384 S C 1.734 176.359 174.600 0.041 0.000 1.014 384 S CA 1.091 59.289 58.200 -0.002 0.000 0.980 384 S CB -0.879 62.321 63.200 -0.001 0.000 0.775 384 S HN 0.074 nan 8.310 nan 0.000 0.499 385 K N 0.999 121.422 120.400 0.039 0.000 2.432 385 K HA 0.127 4.440 4.320 -0.011 0.000 0.196 385 K C 0.555 177.275 176.600 0.201 0.000 1.038 385 K CA 0.278 56.624 56.287 0.098 0.000 0.986 385 K CB -0.361 32.180 32.500 0.068 0.000 0.782 385 K HN 0.536 nan 8.250 nan 0.000 0.485 386 R N -0.147 120.486 120.500 0.222 0.000 3.525 386 R HA -0.151 4.183 4.340 -0.011 0.000 0.276 386 R C 1.033 177.538 176.300 0.341 0.000 1.116 386 R CA 0.316 56.586 56.100 0.283 0.000 0.745 386 R CB -2.675 27.712 30.300 0.145 0.000 1.185 386 R HN -0.041 nan 8.270 nan 0.000 0.454 387 V N 0.103 120.241 119.914 0.373 0.000 2.282 387 V HA -0.359 3.754 4.120 -0.011 0.000 0.249 387 V C 2.652 178.840 176.094 0.155 0.000 1.057 387 V CA 2.561 65.025 62.300 0.273 0.000 1.032 387 V CB -0.532 31.437 31.823 0.244 0.000 0.645 387 V HN 0.707 nan 8.190 nan 0.000 0.447 388 A N -0.995 121.813 122.820 -0.021 0.000 1.898 388 A HA -0.249 4.065 4.320 -0.011 0.000 0.216 388 A C 2.101 179.588 177.584 -0.163 0.000 1.181 388 A CA 1.842 53.729 52.037 -0.250 0.000 0.620 388 A CB -0.452 18.114 19.000 -0.724 0.000 0.819 388 A HN 0.579 nan 8.150 nan 0.000 0.442 389 Q N -0.800 118.907 119.800 -0.155 0.000 2.119 389 Q HA -0.108 4.225 4.340 -0.011 0.000 0.201 389 Q C 1.995 177.887 176.000 -0.180 0.000 0.972 389 Q CA 1.549 57.251 55.803 -0.168 0.000 0.847 389 Q CB -0.359 28.263 28.738 -0.193 0.000 0.903 389 Q HN 0.765 nan 8.270 nan 0.000 0.433 390 H N -0.536 118.503 119.070 -0.052 0.000 2.387 390 H HA -0.041 4.508 4.556 -0.012 0.000 0.299 390 H C 1.831 177.129 175.328 -0.050 0.000 1.090 390 H CA 1.757 57.795 56.048 -0.017 0.000 1.332 390 H CB 0.079 29.909 29.762 0.114 0.000 1.386 390 H HN 0.278 nan 8.280 nan 0.000 0.516 391 T N 1.740 116.345 114.554 0.083 0.000 2.708 391 T HA -0.133 4.210 4.350 -0.011 0.000 0.266 391 T C 2.225 176.899 174.700 -0.043 0.000 1.037 391 T CA 1.051 63.170 62.100 0.032 0.000 1.146 391 T CB -0.504 68.379 68.868 0.025 0.000 0.865 391 T HN 0.099 nan 8.240 nan 0.000 0.435 392 L N 1.622 122.791 121.223 -0.089 0.000 1.989 392 L HA -0.041 4.292 4.340 -0.011 0.000 0.211 392 L C 2.641 179.345 176.870 -0.276 0.000 1.071 392 L CA 2.148 56.906 54.840 -0.137 0.000 0.749 392 L CB -1.143 40.863 42.059 -0.090 0.000 0.890 392 L HN 0.238 nan 8.230 nan 0.000 0.431 393 A N -0.321 122.290 122.820 -0.350 0.000 1.892 393 A HA -0.307 4.006 4.320 -0.011 0.000 0.218 393 A C 2.559 179.885 177.584 -0.430 0.000 1.188 393 A CA 2.155 53.821 52.037 -0.618 0.000 0.631 393 A CB -0.786 17.396 19.000 -1.363 0.000 0.822 393 A HN 0.563 nan 8.150 nan 0.000 0.447 394 R N -0.561 119.820 120.500 -0.197 0.000 2.083 394 R HA -0.165 4.168 4.340 -0.011 0.000 0.237 394 R C 2.016 178.334 176.300 0.030 0.000 1.137 394 R CA 1.753 57.897 56.100 0.074 0.000 0.951 394 R CB -0.243 30.142 30.300 0.142 0.000 0.851 394 R HN 0.535 nan 8.270 nan 0.000 0.434 395 E N -0.010 120.171 120.200 -0.031 0.000 2.072 395 E HA -0.127 4.217 4.350 -0.011 0.000 0.191 395 E C 2.097 178.665 176.600 -0.052 0.000 0.985 395 E CA 1.333 57.723 56.400 -0.016 0.000 0.801 395 E CB -0.062 29.627 29.700 -0.019 0.000 0.750 395 E HN 0.253 nan 8.360 nan 0.000 0.452 396 V N 1.064 120.870 119.914 -0.179 0.000 2.379 396 V HA -0.161 3.952 4.120 -0.011 0.000 0.245 396 V C 2.600 178.709 176.094 0.025 0.000 1.044 396 V CA 0.983 63.165 62.300 -0.197 0.000 1.036 396 V CB -0.509 30.868 31.823 -0.744 0.000 0.664 396 V HN 0.031 nan 8.190 nan 0.000 0.453 397 V N 0.219 120.202 119.914 0.114 0.000 2.392 397 V HA -0.297 3.816 4.120 -0.011 0.000 0.249 397 V C 2.589 178.738 176.094 0.092 0.000 1.059 397 V CA 2.665 65.081 62.300 0.194 0.000 1.051 397 V CB -1.075 30.960 31.823 0.354 0.000 0.658 397 V HN 0.606 nan 8.190 nan 0.000 0.455 398 T N 0.288 114.889 114.554 0.078 0.000 2.708 398 T HA -0.168 4.175 4.350 -0.011 0.000 0.266 398 T C 1.892 176.605 174.700 0.021 0.000 1.037 398 T CA 1.822 63.960 62.100 0.063 0.000 1.146 398 T CB -0.323 68.588 68.868 0.071 0.000 0.865 398 T HN 0.335 nan 8.240 nan 0.000 0.435 399 L N 1.113 122.344 121.223 0.014 0.000 2.042 399 L HA -0.032 4.302 4.340 -0.011 0.000 0.210 399 L C 2.302 179.117 176.870 -0.091 0.000 1.076 399 L CA 1.687 56.523 54.840 -0.007 0.000 0.749 399 L CB -0.577 41.504 42.059 0.038 0.000 0.893 399 L HN 0.084 nan 8.230 nan 0.000 0.432 400 V N -1.224 118.587 119.914 -0.173 0.000 2.500 400 V HA -0.107 4.007 4.120 -0.011 0.000 0.243 400 V C 2.040 177.820 176.094 -0.524 0.000 1.039 400 V CA 1.439 63.497 62.300 -0.403 0.000 1.053 400 V CB -0.593 30.848 31.823 -0.638 0.000 0.695 400 V HN 0.534 nan 8.190 nan 0.000 0.463 401 H N -0.590 118.379 119.070 -0.169 0.000 2.874 401 H HA 0.463 5.012 4.556 -0.011 0.000 0.264 401 H C 1.085 176.380 175.328 -0.056 0.000 1.007 401 H CA 0.893 56.864 56.048 -0.130 0.000 1.207 401 H CB 1.028 30.692 29.762 -0.162 0.000 1.487 401 H HN 0.465 nan 8.280 nan 0.000 0.505 402 G N 1.854 110.687 108.800 0.056 0.000 2.662 402 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.686 402 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.686 402 G C 0.914 175.855 174.900 0.069 0.000 1.271 402 G CA -0.064 45.063 45.100 0.046 0.000 0.816 402 G HN 0.335 nan 8.290 nan 0.000 0.608 403 K N -0.166 120.269 120.400 0.057 0.000 2.097 403 K HA -0.117 4.196 4.320 -0.011 0.000 0.206 403 K C 2.134 178.777 176.600 0.071 0.000 1.049 403 K CA 1.968 58.295 56.287 0.067 0.000 0.933 403 K CB -0.135 32.397 32.500 0.054 0.000 0.717 403 K HN 0.607 nan 8.250 nan 0.000 0.442 404 Q N 0.604 120.439 119.800 0.059 0.000 2.050 404 Q HA -0.118 4.215 4.340 -0.011 0.000 0.202 404 Q C 2.158 178.196 176.000 0.063 0.000 0.980 404 Q CA 1.363 57.199 55.803 0.055 0.000 0.840 404 Q CB 0.007 28.772 28.738 0.044 0.000 0.898 404 Q HN 0.381 nan 8.270 nan 0.000 0.424 405 E N 0.536 120.777 120.200 0.069 0.000 2.118 405 E HA -0.180 4.163 4.350 -0.011 0.000 0.195 405 E C 1.932 178.594 176.600 0.103 0.000 0.992 405 E CA 1.134 57.575 56.400 0.070 0.000 0.804 405 E CB -0.188 29.548 29.700 0.060 0.000 0.741 405 E HN 0.347 nan 8.360 nan 0.000 0.458 406 A N 0.909 123.812 122.820 0.137 0.000 1.902 406 A HA -0.183 4.131 4.320 -0.011 0.000 0.217 406 A C 2.435 180.116 177.584 0.162 0.000 1.181 406 A CA 1.978 54.138 52.037 0.205 0.000 0.623 406 A CB -0.654 18.464 19.000 0.197 0.000 0.818 406 A HN 0.258 nan 8.150 nan 0.000 0.443 407 S N -0.486 115.279 115.700 0.109 0.000 2.356 407 S HA -0.053 4.411 4.470 -0.011 0.000 0.223 407 S C 2.219 176.845 174.600 0.043 0.000 1.032 407 S CA 1.614 59.861 58.200 0.078 0.000 1.005 407 S CB -0.515 62.722 63.200 0.062 0.000 0.867 407 S HN 0.831 nan 8.310 nan 0.000 0.449 408 A N 1.222 124.068 122.820 0.042 0.000 1.908 408 A HA 0.120 4.433 4.320 -0.011 0.000 0.218 408 A C 2.417 180.009 177.584 0.013 0.000 1.181 408 A CA 1.990 54.045 52.037 0.030 0.000 0.627 408 A CB -1.287 17.737 19.000 0.039 0.000 0.818 408 A HN 0.748 nan 8.150 nan 0.000 0.445 409 A N -0.582 122.232 122.820 -0.011 0.000 1.929 409 A HA -0.096 4.218 4.320 -0.011 0.000 0.216 409 A C 1.997 179.323 177.584 -0.430 0.000 1.176 409 A CA 1.667 53.643 52.037 -0.101 0.000 0.628 409 A CB -0.450 18.529 19.000 -0.034 0.000 0.816 409 A HN 0.679 nan 8.150 nan 0.000 0.444 410 E N 0.005 119.937 120.200 -0.448 0.000 2.077 410 E HA -0.229 4.115 4.350 -0.011 0.000 0.193 410 E C 1.246 177.805 176.600 -0.067 0.000 0.989 410 E CA 1.386 57.603 56.400 -0.305 0.000 0.800 410 E CB -0.115 29.620 29.700 0.058 0.000 0.746 410 E HN 0.499 nan 8.360 nan 0.000 0.452 411 D N 0.391 120.773 120.400 -0.029 0.000 2.104 411 D HA -0.181 4.452 4.640 -0.011 0.000 0.194 411 D C 2.041 178.356 176.300 0.025 0.000 0.994 411 D CA 1.140 55.144 54.000 0.006 0.000 0.830 411 D CB -0.272 40.535 40.800 0.011 0.000 0.959 411 D HN 0.309 nan 8.370 nan 0.000 0.452 412 Q N -0.497 119.323 119.800 0.034 0.000 2.084 412 Q HA -0.132 4.201 4.340 -0.011 0.000 0.202 412 Q C 1.950 178.002 176.000 0.087 0.000 0.978 412 Q CA 0.956 56.800 55.803 0.067 0.000 0.844 412 Q CB -0.068 28.752 28.738 0.137 0.000 0.898 412 Q HN 0.490 nan 8.270 nan 0.000 0.426 413 H N -0.429 118.694 119.070 0.089 0.000 2.555 413 H HA 0.090 4.640 4.556 -0.010 0.000 0.269 413 H C 1.000 176.425 175.328 0.162 0.000 0.988 413 H CA 0.732 56.849 56.048 0.115 0.000 1.178 413 H CB 0.423 30.197 29.762 0.021 0.000 1.373 413 H HN 0.136 nan 8.280 nan 0.000 0.588 414 R N -0.196 120.403 120.500 0.165 0.000 2.393 414 R HA 0.191 4.524 4.340 -0.011 0.000 0.244 414 R C 0.322 176.665 176.300 0.072 0.000 0.920 414 R CA -0.219 55.940 56.100 0.098 0.000 1.076 414 R CB 0.556 30.864 30.300 0.015 0.000 1.119 414 R HN 0.119 nan 8.270 nan 0.000 0.524 415 M N 0.585 120.227 119.600 0.070 0.000 2.226 415 M HA 0.042 4.515 4.480 -0.011 0.000 0.324 415 M C 1.245 177.592 176.300 0.078 0.000 1.112 415 M CA 0.036 55.373 55.300 0.062 0.000 1.176 415 M CB 0.613 33.244 32.600 0.050 0.000 1.430 415 M HN -0.079 nan 8.290 nan 0.000 0.462 416 M N 0.608 120.260 119.600 0.087 0.000 2.460 416 M HA -0.060 4.413 4.480 -0.011 0.000 0.263 416 M C -0.027 176.369 176.300 0.160 0.000 1.071 416 M CA 1.242 56.604 55.300 0.104 0.000 1.096 416 M CB -1.254 31.401 32.600 0.091 0.000 1.408 416 M HN 0.505 nan 8.290 nan 0.000 0.463 417 Y N 0.132 120.454 120.300 0.037 0.000 2.373 417 Y HA 0.420 4.964 4.550 -0.011 0.000 0.336 417 Y C 0.491 176.422 175.900 0.051 0.000 0.979 417 Y CA -0.715 57.409 58.100 0.039 0.000 1.080 417 Y CB 1.368 39.839 38.460 0.018 0.000 1.190 417 Y HN 0.133 nan 8.280 nan 0.000 0.446 418 T N 1.401 115.564 114.554 -0.651 0.000 3.144 418 T HA 0.652 4.995 4.350 -0.011 0.000 0.290 418 T C 0.429 174.883 174.700 -0.411 0.000 0.966 418 T CA 0.125 61.989 62.100 -0.393 0.000 0.907 418 T CB -0.268 68.548 68.868 -0.088 0.000 1.152 418 T HN 1.606 nan 8.240 nan 0.000 0.532 419 G N 0.000 108.234 108.800 -0.943 0.000 5.446 419 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 419 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 419 G CA 0.000 44.881 45.100 -0.365 0.000 0.502 419 G HN 0.000 nan 8.290 nan 0.000 0.925