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 1mmx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.228 58.200 0.046 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 I N 1.352 121.950 120.570 0.046 0.000 2.465 3 I HA 0.613 4.778 4.170 -0.009 0.000 0.291 3 I C -0.709 175.430 176.117 0.038 0.000 1.014 3 I CA -0.602 60.726 61.300 0.047 0.000 1.093 3 I CB 2.003 40.036 38.000 0.055 0.000 1.267 3 I HN 0.448 nan 8.210 nan 0.000 0.431 4 K N 7.081 127.498 120.400 0.029 0.000 2.507 4 K HA 0.616 4.931 4.320 -0.009 0.000 0.251 4 K C -1.186 175.430 176.600 0.026 0.000 0.943 4 K CA -0.475 55.828 56.287 0.026 0.000 0.794 4 K CB 2.721 35.231 32.500 0.017 0.000 1.188 4 K HN 0.493 nan 8.250 nan 0.000 0.428 5 I N 3.627 124.225 120.570 0.046 0.000 2.378 5 I HA 0.461 4.626 4.170 -0.009 0.000 0.291 5 I C 0.212 176.369 176.117 0.066 0.000 0.992 5 I CA -0.720 60.617 61.300 0.062 0.000 1.154 5 I CB 1.497 39.565 38.000 0.113 0.000 1.315 5 I HN 0.491 nan 8.210 nan 0.000 0.448 6 R N 3.198 123.738 120.500 0.066 0.000 2.799 6 R HA 0.482 4.817 4.340 -0.009 0.000 0.270 6 R C -1.347 175.030 176.300 0.129 0.000 1.010 6 R CA -0.935 55.217 56.100 0.087 0.000 0.916 6 R CB 1.414 31.759 30.300 0.076 0.000 1.228 6 R HN 0.359 nan 8.270 nan 0.000 0.469 7 D N 0.822 121.304 120.400 0.138 0.000 2.383 7 D HA 0.013 4.648 4.640 -0.009 0.000 0.252 7 D C -0.551 175.899 176.300 0.251 0.000 1.166 7 D CA -0.111 53.988 54.000 0.166 0.000 0.879 7 D CB 0.584 41.453 40.800 0.115 0.000 1.164 7 D HN 0.501 nan 8.370 nan 0.000 0.462 8 F N 2.623 122.608 119.950 0.059 0.000 2.678 8 F HA 0.344 4.866 4.527 -0.009 0.000 0.305 8 F C 0.674 176.510 175.800 0.061 0.000 1.090 8 F CA 0.688 58.724 58.000 0.060 0.000 1.272 8 F CB 0.056 39.091 39.000 0.058 0.000 1.060 8 F HN 0.565 nan 8.300 nan 0.000 0.576 9 G N 0.426 109.245 108.800 0.032 0.000 2.674 9 G HA2 -0.058 3.897 3.960 -0.009 0.000 0.686 9 G HA3 -0.058 3.897 3.960 -0.009 0.000 0.686 9 G C 0.204 175.099 174.900 -0.008 0.000 1.195 9 G CA -0.597 44.471 45.100 -0.054 0.000 0.776 9 G HN 0.475 nan 8.290 nan 0.000 0.654 10 L N -0.190 121.029 121.223 -0.007 0.000 4.429 10 L HA -0.231 4.104 4.340 -0.009 0.000 0.422 10 L C 2.137 179.033 176.870 0.044 0.000 1.149 10 L CA 1.720 56.566 54.840 0.010 0.000 0.972 10 L CB -1.397 40.661 42.059 -0.001 0.000 2.059 10 L HN 3.000 nan 8.230 nan 0.000 0.870 11 G N -1.037 107.801 108.800 0.063 0.000 2.175 11 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.244 11 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.244 11 G C 0.306 175.285 174.900 0.131 0.000 0.982 11 G CA 0.583 45.735 45.100 0.087 0.000 0.641 11 G HN 0.989 nan 8.290 nan 0.000 0.527 12 S N 0.120 115.911 115.700 0.150 0.000 2.617 12 S HA 0.661 5.126 4.470 -0.009 0.000 0.269 12 S C -0.482 174.271 174.600 0.255 0.000 1.292 12 S CA -0.251 58.077 58.200 0.213 0.000 1.010 12 S CB 2.169 65.513 63.200 0.240 0.000 0.944 12 S HN 0.161 nan 8.310 nan 0.000 0.536 13 D N 0.295 120.842 120.400 0.246 0.000 2.299 13 D HA 0.556 5.190 4.640 -0.009 0.000 0.243 13 D C -1.029 175.308 176.300 0.062 0.000 0.982 13 D CA -0.458 53.660 54.000 0.196 0.000 0.924 13 D CB 1.587 42.520 40.800 0.221 0.000 1.238 13 D HN 0.459 nan 8.370 nan 0.000 0.484 14 L N 1.689 122.902 121.223 -0.017 0.000 2.325 14 L HA 0.485 4.820 4.340 -0.009 0.000 0.281 14 L C -1.386 175.396 176.870 -0.146 0.000 1.004 14 L CA -0.430 54.259 54.840 -0.251 0.000 0.823 14 L CB 1.027 42.858 42.059 -0.379 0.000 1.236 14 L HN 0.246 nan 8.230 nan 0.000 0.415 15 I N 4.155 124.628 120.570 -0.161 0.000 2.328 15 I HA 0.427 4.592 4.170 -0.009 0.000 0.287 15 I C -0.137 175.916 176.117 -0.107 0.000 1.012 15 I CA 0.225 61.473 61.300 -0.087 0.000 1.195 15 I CB 1.468 39.415 38.000 -0.088 0.000 1.350 15 I HN 0.522 nan 8.210 nan 0.000 0.464 16 S N 7.140 122.785 115.700 -0.093 0.000 2.454 16 S HA 0.748 5.213 4.470 -0.009 0.000 0.306 16 S C -0.406 174.164 174.600 -0.050 0.000 1.100 16 S CA -0.712 57.410 58.200 -0.130 0.000 1.087 16 S CB 1.094 64.226 63.200 -0.113 0.000 1.019 16 S HN 0.347 nan 8.310 nan 0.000 0.480 17 L N 2.387 123.574 121.223 -0.061 0.000 2.362 17 L HA 0.614 4.948 4.340 -0.009 0.000 0.275 17 L C -0.367 176.567 176.870 0.106 0.000 0.998 17 L CA -0.642 54.235 54.840 0.061 0.000 0.820 17 L CB 1.874 44.036 42.059 0.172 0.000 1.270 17 L HN 0.457 nan 8.230 nan 0.000 0.415 18 T N 1.805 116.442 114.554 0.138 0.000 2.812 18 T HA 0.344 4.689 4.350 -0.009 0.000 0.282 18 T C -0.167 174.636 174.700 0.171 0.000 0.990 18 T CA -0.733 61.465 62.100 0.164 0.000 0.960 18 T CB 1.349 70.270 68.868 0.089 0.000 0.948 18 T HN 0.706 nan 8.240 nan 0.000 0.438 19 N N 2.254 121.078 118.700 0.207 0.000 2.476 19 N HA 0.316 5.050 4.740 -0.009 0.000 0.287 19 N C 0.986 176.522 175.510 0.043 0.000 1.262 19 N CA -0.845 52.246 53.050 0.069 0.000 0.980 19 N CB 0.578 38.995 38.487 -0.117 0.000 1.163 19 N HN 0.250 nan 8.380 nan 0.000 0.592 20 K N -1.004 119.397 120.400 0.001 0.000 2.152 20 K HA 0.000 4.315 4.320 -0.009 0.000 0.206 20 K C 1.498 178.109 176.600 0.018 0.000 1.048 20 K CA 1.607 57.897 56.287 0.006 0.000 0.933 20 K CB -0.464 32.029 32.500 -0.011 0.000 0.721 20 K HN 0.649 nan 8.250 nan 0.000 0.447 21 A N -0.551 122.282 122.820 0.022 0.000 2.235 21 A HA 0.187 4.502 4.320 -0.009 0.000 0.208 21 A C 1.379 178.999 177.584 0.060 0.000 1.172 21 A CA 0.890 52.949 52.037 0.037 0.000 0.786 21 A CB -0.379 18.643 19.000 0.037 0.000 0.804 21 A HN 0.422 nan 8.150 nan 0.000 0.479 22 G N -1.725 107.121 108.800 0.076 0.000 2.157 22 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.248 22 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.248 22 G C 0.172 175.140 174.900 0.113 0.000 0.979 22 G CA 0.142 45.287 45.100 0.076 0.000 0.650 22 G HN 0.779 nan 8.290 nan 0.000 0.529 23 V N 1.285 121.316 119.914 0.195 0.000 2.546 23 V HA 0.603 4.718 4.120 -0.009 0.000 0.284 23 V C 0.716 176.995 176.094 0.309 0.000 1.050 23 V CA 0.357 62.824 62.300 0.280 0.000 0.981 23 V CB 1.594 33.694 31.823 0.461 0.000 0.990 23 V HN 0.284 nan 8.190 nan 0.000 0.474 24 T N 6.186 120.842 114.554 0.170 0.000 2.797 24 T HA 0.640 4.985 4.350 -0.009 0.000 0.279 24 T C -0.500 174.132 174.700 -0.112 0.000 0.991 24 T CA -0.146 61.979 62.100 0.042 0.000 0.979 24 T CB 1.229 70.099 68.868 0.002 0.000 0.943 24 T HN 0.543 nan 8.240 nan 0.000 0.444 25 I N 2.363 122.675 120.570 -0.430 0.000 2.545 25 I HA 0.593 4.758 4.170 -0.009 0.000 0.292 25 I C -0.816 174.763 176.117 -0.897 0.000 1.040 25 I CA -0.299 60.476 61.300 -0.874 0.000 1.068 25 I CB 1.528 38.548 38.000 -1.633 0.000 1.251 25 I HN 0.609 nan 8.210 nan 0.000 0.424 26 S N 6.056 121.140 115.700 -1.025 0.000 2.548 26 S HA 0.738 5.203 4.470 -0.009 0.000 0.286 26 S C -1.088 172.793 174.600 -1.199 0.000 1.098 26 S CA -0.529 57.129 58.200 -0.905 0.000 0.930 26 S CB 1.687 64.590 63.200 -0.495 0.000 1.070 26 S HN 0.429 nan 8.310 nan 0.000 0.480 27 F N 0.158 119.860 119.950 -0.413 0.000 2.620 27 F HA 0.771 5.293 4.527 -0.009 0.000 0.320 27 F C 0.428 176.000 175.800 -0.380 0.000 1.069 27 F CA -0.804 56.942 58.000 -0.423 0.000 0.953 27 F CB 2.198 41.011 39.000 -0.312 0.000 1.322 27 F HN 0.521 nan 8.300 nan 0.000 0.479 28 T N -0.035 114.409 114.554 -0.183 0.000 2.906 28 T HA 0.235 4.580 4.350 -0.009 0.000 0.295 28 T C 0.363 174.961 174.700 -0.170 0.000 1.061 28 T CA -0.776 61.217 62.100 -0.178 0.000 1.000 28 T CB 0.975 69.734 68.868 -0.181 0.000 1.103 28 T HN 0.709 nan 8.240 nan 0.000 0.486 29 N N 3.089 121.816 118.700 0.044 0.000 2.515 29 N HA -0.004 4.731 4.740 -0.009 0.000 0.185 29 N C 0.608 176.164 175.510 0.077 0.000 1.109 29 N CA -0.002 53.147 53.050 0.164 0.000 0.903 29 N CB -0.454 38.339 38.487 0.511 0.000 0.969 29 N HN 0.450 nan 8.380 nan 0.000 0.450 30 L N 1.264 122.509 121.223 0.037 0.000 2.454 30 L HA 0.382 4.717 4.340 -0.009 0.000 0.284 30 L C 1.009 177.829 176.870 -0.084 0.000 1.139 30 L CA 0.750 55.621 54.840 0.051 0.000 0.911 30 L CB -0.464 41.634 42.059 0.064 0.000 1.262 30 L HN 0.453 nan 8.230 nan 0.000 0.453 31 G N 3.623 112.418 108.800 -0.008 0.000 2.136 31 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.242 31 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.242 31 G C 0.715 175.240 174.900 -0.626 0.000 0.989 31 G CA 0.012 45.050 45.100 -0.104 0.000 0.682 31 G HN 2.021 nan 8.290 nan 0.000 0.522 32 A N -0.998 121.134 122.820 -1.147 0.000 2.261 32 A HA -0.016 4.299 4.320 -0.009 0.000 0.282 32 A C 0.758 177.825 177.584 -0.862 0.000 1.403 32 A CA 2.614 53.641 52.037 -1.682 0.000 0.753 32 A CB -1.208 16.523 19.000 -2.116 0.000 1.125 32 A HN 2.120 nan 8.150 nan 0.000 0.358 33 R N 0.490 120.604 120.500 -0.644 0.000 2.807 33 R HA 0.786 5.121 4.340 -0.009 0.000 0.276 33 R C -0.323 175.813 176.300 -0.272 0.000 0.979 33 R CA -0.917 54.980 56.100 -0.338 0.000 0.928 33 R CB 1.123 31.230 30.300 -0.320 0.000 1.191 33 R HN 0.773 nan 8.270 nan 0.000 0.471 34 I N 4.312 124.760 120.570 -0.203 0.000 2.416 34 I HA 0.074 4.239 4.170 -0.009 0.000 0.288 34 I C 0.068 175.988 176.117 -0.327 0.000 1.051 34 I CA -0.223 60.867 61.300 -0.350 0.000 1.375 34 I CB 1.481 39.140 38.000 -0.569 0.000 1.407 34 I HN 0.589 nan 8.210 nan 0.000 0.516 35 V N 5.708 125.369 119.914 -0.421 0.000 2.788 35 V HA 0.198 4.313 4.120 -0.009 0.000 0.241 35 V C 0.198 176.184 176.094 -0.180 0.000 1.083 35 V CA 0.740 62.913 62.300 -0.213 0.000 1.103 35 V CB -0.198 31.457 31.823 -0.279 0.000 0.800 35 V HN 0.800 nan 8.190 nan 0.000 0.476 36 D N -2.641 117.563 120.400 -0.326 0.000 2.599 36 D HA 0.376 5.011 4.640 -0.009 0.000 0.252 36 D C -2.353 173.819 176.300 -0.214 0.000 1.232 36 D CA -0.408 53.487 54.000 -0.175 0.000 0.819 36 D CB 2.267 43.029 40.800 -0.064 0.000 1.401 36 D HN -0.061 nan 8.370 nan 0.000 0.429 37 W N 3.526 124.677 121.300 -0.247 0.000 3.268 37 W HA 0.358 5.013 4.660 -0.008 0.000 0.330 37 W C -1.690 174.773 176.519 -0.094 0.000 1.074 37 W CA -0.582 56.591 57.345 -0.287 0.000 1.263 37 W CB 0.563 29.830 29.460 -0.321 0.000 1.250 37 W HN 0.486 nan 8.180 nan 0.000 0.425 38 Q N 3.478 123.349 119.800 0.119 0.000 2.389 38 Q HA 0.719 5.054 4.340 -0.009 0.000 0.277 38 Q C -1.708 174.262 176.000 -0.050 0.000 1.082 38 Q CA -1.164 54.623 55.803 -0.027 0.000 0.810 38 Q CB 3.677 32.377 28.738 -0.064 0.000 1.374 38 Q HN 0.355 nan 8.270 nan 0.000 0.422 39 K N 1.186 121.524 120.400 -0.103 0.000 2.443 39 K HA 0.224 4.539 4.320 -0.009 0.000 0.252 39 K C -1.069 175.485 176.600 -0.076 0.000 0.933 39 K CA -0.464 55.779 56.287 -0.073 0.000 0.792 39 K CB 1.110 33.554 32.500 -0.093 0.000 1.185 39 K HN 0.757 nan 8.250 nan 0.000 0.425 40 D N 3.102 123.472 120.400 -0.049 0.000 2.692 40 D HA -0.201 4.434 4.640 -0.009 0.000 0.233 40 D C 0.609 176.863 176.300 -0.077 0.000 1.172 40 D CA 1.866 55.835 54.000 -0.051 0.000 0.636 40 D CB -1.158 39.615 40.800 -0.044 0.000 1.028 40 D HN 1.070 nan 8.370 nan 0.000 0.419 41 G N -0.443 108.298 108.800 -0.098 0.000 2.155 41 G HA2 -0.388 3.567 3.960 -0.009 0.000 0.257 41 G HA3 -0.388 3.567 3.960 -0.009 0.000 0.257 41 G C 0.303 175.065 174.900 -0.230 0.000 0.983 41 G CA 0.917 45.927 45.100 -0.150 0.000 0.676 41 G HN 0.631 nan 8.290 nan 0.000 0.528 42 K N 0.588 120.865 120.400 -0.205 0.000 2.244 42 K HA 0.544 4.859 4.320 -0.009 0.000 0.260 42 K C 0.171 176.639 176.600 -0.221 0.000 0.951 42 K CA -0.949 55.210 56.287 -0.214 0.000 0.826 42 K CB 0.566 32.998 32.500 -0.113 0.000 1.108 42 K HN 0.200 nan 8.250 nan 0.000 0.433 43 H N 4.911 123.961 119.070 -0.035 0.000 2.722 43 H HA 0.076 4.627 4.556 -0.008 0.000 0.328 43 H C 0.689 176.017 175.328 -0.001 0.000 1.067 43 H CA 0.227 56.266 56.048 -0.014 0.000 1.447 43 H CB 0.969 30.746 29.762 0.025 0.000 1.469 43 H HN 0.586 nan 8.280 nan 0.000 0.544 44 L N 3.624 124.920 121.223 0.121 0.000 2.416 44 L HA 0.171 4.505 4.340 -0.009 0.000 0.216 44 L C 1.056 178.057 176.870 0.218 0.000 1.098 44 L CA 0.552 55.451 54.840 0.098 0.000 0.840 44 L CB 0.215 42.209 42.059 -0.108 0.000 0.981 44 L HN 0.487 nan 8.230 nan 0.000 0.462 45 I N -3.530 117.131 120.570 0.152 0.000 3.206 45 I HA 0.419 4.584 4.170 -0.009 0.000 0.313 45 I C -0.775 175.330 176.117 -0.020 0.000 1.103 45 I CA -1.039 60.282 61.300 0.035 0.000 0.985 45 I CB 1.728 39.677 38.000 -0.085 0.000 1.240 45 I HN -0.271 nan 8.210 nan 0.000 0.464 46 L N 1.869 123.032 121.223 -0.099 0.000 2.334 46 L HA 0.854 5.189 4.340 -0.009 0.000 0.277 46 L C 0.332 177.109 176.870 -0.155 0.000 1.075 46 L CA -0.306 54.382 54.840 -0.254 0.000 0.804 46 L CB 1.113 42.830 42.059 -0.570 0.000 1.174 46 L HN 0.971 nan 8.230 nan 0.000 0.438 47 G N 1.546 110.233 108.800 -0.188 0.000 2.547 47 G HA2 0.510 4.465 3.960 -0.009 0.000 0.291 47 G HA3 0.510 4.465 3.960 -0.009 0.000 0.291 47 G C -1.574 173.035 174.900 -0.484 0.000 1.471 47 G CA -0.606 44.364 45.100 -0.218 0.000 0.798 47 G HN 0.303 nan 8.290 nan 0.000 0.504 48 F N -0.671 119.164 119.950 -0.191 0.000 2.525 48 F HA 0.439 4.961 4.527 -0.009 0.000 0.346 48 F C 0.984 176.830 175.800 0.076 0.000 1.072 48 F CA -0.888 56.899 58.000 -0.355 0.000 1.033 48 F CB 1.736 40.269 39.000 -0.779 0.000 1.324 48 F HN 0.335 nan 8.300 nan 0.000 0.491 49 D N -0.538 120.025 120.400 0.271 0.000 2.379 49 D HA 0.073 4.708 4.640 -0.009 0.000 0.208 49 D C -0.057 176.307 176.300 0.107 0.000 1.065 49 D CA 0.590 54.764 54.000 0.291 0.000 0.848 49 D CB 0.552 41.487 40.800 0.226 0.000 0.949 49 D HN 0.389 nan 8.370 nan 0.000 0.509 50 S N -1.258 114.301 115.700 -0.233 0.000 2.615 50 S HA 0.584 5.048 4.470 -0.009 0.000 0.269 50 S C 0.756 174.884 174.600 -0.786 0.000 1.161 50 S CA -0.312 57.359 58.200 -0.881 0.000 0.817 50 S CB 1.843 64.779 63.200 -0.440 0.000 1.131 50 S HN -0.104 nan 8.310 nan 0.000 0.467 51 A N 1.324 123.606 122.820 -0.897 0.000 1.902 51 A HA -0.025 4.290 4.320 -0.009 0.000 0.217 51 A C 2.013 179.544 177.584 -0.089 0.000 1.181 51 A CA 1.903 53.790 52.037 -0.250 0.000 0.623 51 A CB -1.034 17.880 19.000 -0.143 0.000 0.818 51 A HN 0.870 nan 8.150 nan 0.000 0.443 52 K N -0.367 119.922 120.400 -0.185 0.000 2.074 52 K HA -0.215 4.100 4.320 -0.009 0.000 0.209 52 K C 1.991 178.456 176.600 -0.225 0.000 1.048 52 K CA 1.847 58.035 56.287 -0.165 0.000 0.926 52 K CB -0.166 32.230 32.500 -0.173 0.000 0.713 52 K HN 0.663 nan 8.250 nan 0.000 0.444 53 E N -0.807 119.188 120.200 -0.342 0.000 2.077 53 E HA -0.214 4.130 4.350 -0.009 0.000 0.193 53 E C 1.908 178.061 176.600 -0.744 0.000 0.989 53 E CA 1.457 57.449 56.400 -0.680 0.000 0.800 53 E CB -0.126 29.005 29.700 -0.949 0.000 0.746 53 E HN 0.401 nan 8.360 nan 0.000 0.452 54 Y N 0.740 120.876 120.300 -0.273 0.000 2.181 54 Y HA -0.192 4.352 4.550 -0.009 0.000 0.288 54 Y C 2.228 178.070 175.900 -0.097 0.000 1.146 54 Y CA 0.938 59.030 58.100 -0.013 0.000 1.164 54 Y CB -0.088 38.466 38.460 0.157 0.000 0.982 54 Y HN 0.016 nan 8.280 nan 0.000 0.515 55 L N -0.522 120.719 121.223 0.030 0.000 2.093 55 L HA -0.175 4.159 4.340 -0.009 0.000 0.208 55 L C 1.923 178.733 176.870 -0.100 0.000 1.085 55 L CA 1.444 56.264 54.840 -0.033 0.000 0.755 55 L CB -0.379 41.656 42.059 -0.040 0.000 0.904 55 L HN 0.300 nan 8.230 nan 0.000 0.435 56 E N -0.296 119.800 120.200 -0.173 0.000 2.250 56 E HA -0.076 4.269 4.350 -0.009 0.000 0.192 56 E C 1.912 178.376 176.600 -0.226 0.000 0.986 56 E CA 0.488 56.775 56.400 -0.188 0.000 0.849 56 E CB 0.331 29.906 29.700 -0.207 0.000 0.797 56 E HN 0.456 nan 8.360 nan 0.000 0.482 57 K N -0.057 120.136 120.400 -0.344 0.000 2.161 57 K HA 0.059 4.374 4.320 -0.009 0.000 0.205 57 K C 0.201 176.700 176.600 -0.169 0.000 1.035 57 K CA 0.562 56.638 56.287 -0.352 0.000 0.970 57 K CB 0.506 32.588 32.500 -0.696 0.000 0.866 57 K HN -0.111 nan 8.250 nan 0.000 0.461 58 D N -1.344 119.020 120.400 -0.060 0.000 2.726 58 D HA 0.218 4.853 4.640 -0.009 0.000 0.203 58 D C -1.012 175.436 176.300 0.247 0.000 1.297 58 D CA -0.291 53.772 54.000 0.104 0.000 0.863 58 D CB 1.682 42.583 40.800 0.167 0.000 1.669 58 D HN 0.083 nan 8.370 nan 0.000 0.561 59 A N 3.150 126.019 122.820 0.081 0.000 2.251 59 A HA 0.108 4.423 4.320 -0.009 0.000 0.209 59 A C 0.960 178.619 177.584 0.124 0.000 1.187 59 A CA 0.420 52.539 52.037 0.136 0.000 0.823 59 A CB -0.380 18.635 19.000 0.025 0.000 0.846 59 A HN 0.640 nan 8.150 nan 0.000 0.486 60 Y N 0.322 120.761 120.300 0.232 0.000 2.347 60 Y HA 0.059 4.604 4.550 -0.009 0.000 0.294 60 Y C -1.362 174.622 175.900 0.141 0.000 1.117 60 Y CA -0.594 57.502 58.100 -0.007 0.000 1.184 60 Y CB -0.917 37.362 38.460 -0.303 0.000 1.047 60 Y HN 0.151 nan 8.280 nan 0.000 0.546 61 P HA -0.046 nan 4.420 nan 0.000 0.258 61 P C 0.778 178.307 177.300 0.383 0.000 1.172 61 P CA 2.229 65.693 63.100 0.606 0.000 0.762 61 P CB 0.166 32.172 31.700 0.511 0.000 0.764 62 G N 2.244 111.211 108.800 0.278 0.000 2.245 62 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.264 62 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.264 62 G C 0.518 175.475 174.900 0.095 0.000 0.985 62 G CA 0.138 45.314 45.100 0.125 0.000 0.625 62 G HN 0.862 nan 8.290 nan 0.000 0.536 63 A N -0.123 122.770 122.820 0.123 0.000 2.332 63 A HA 0.668 4.983 4.320 -0.009 0.000 0.258 63 A C 0.684 178.331 177.584 0.105 0.000 1.087 63 A CA 1.043 53.124 52.037 0.074 0.000 0.802 63 A CB 0.397 19.479 19.000 0.136 0.000 1.042 63 A HN 0.708 nan 8.150 nan 0.000 0.489 64 T N 1.423 116.002 114.554 0.041 0.000 2.749 64 T HA 0.467 4.812 4.350 -0.009 0.000 0.295 64 T C 0.048 174.829 174.700 0.136 0.000 0.936 64 T CA -0.020 62.130 62.100 0.083 0.000 1.060 64 T CB 0.082 68.910 68.868 -0.067 0.000 0.904 64 T HN 1.035 nan 8.240 nan 0.000 0.500 65 V N 1.381 121.339 119.914 0.075 0.000 2.628 65 V HA 1.093 5.207 4.120 -0.009 0.000 0.306 65 V C 0.246 176.333 176.094 -0.011 0.000 1.045 65 V CA -0.406 61.904 62.300 0.016 0.000 0.905 65 V CB 1.322 33.003 31.823 -0.237 0.000 0.997 65 V HN 1.059 nan 8.190 nan 0.000 0.436 66 G N 3.169 111.984 108.800 0.025 0.000 2.323 66 G HA2 0.428 4.383 3.960 -0.009 0.000 0.291 66 G HA3 0.428 4.383 3.960 -0.009 0.000 0.291 66 G C -2.927 171.916 174.900 -0.096 0.000 1.278 66 G CA 0.094 45.129 45.100 -0.108 0.000 0.860 66 G HN 0.447 nan 8.290 nan 0.000 0.504 67 P HA 0.071 nan 4.420 nan 0.000 0.219 67 P C 0.876 177.893 177.300 -0.471 0.000 1.146 67 P CA 1.816 64.650 63.100 -0.443 0.000 0.808 67 P CB -0.029 31.376 31.700 -0.492 0.000 0.779 68 T N -2.978 111.463 114.554 -0.189 0.000 2.812 68 T HA 0.748 5.093 4.350 -0.009 0.000 0.282 68 T C -0.305 174.383 174.700 -0.019 0.000 0.990 68 T CA -1.083 60.963 62.100 -0.090 0.000 0.960 68 T CB 1.932 70.852 68.868 0.087 0.000 0.948 68 T HN 0.015 nan 8.240 nan 0.000 0.438 69 A N 2.522 125.315 122.820 -0.045 0.000 2.331 69 A HA 0.921 5.236 4.320 -0.009 0.000 0.283 69 A C 1.065 178.710 177.584 0.101 0.000 1.142 69 A CA 0.285 52.372 52.037 0.084 0.000 0.812 69 A CB -0.345 18.656 19.000 0.001 0.000 1.074 69 A HN 2.257 nan 8.150 nan 0.000 0.497 70 G N 1.303 110.198 108.800 0.158 0.000 2.549 70 G HA2 -0.041 3.914 3.960 -0.009 0.000 0.404 70 G HA3 -0.041 3.914 3.960 -0.009 0.000 0.404 70 G C -0.560 174.212 174.900 -0.215 0.000 1.292 70 G CA -0.589 44.444 45.100 -0.111 0.000 0.935 70 G HN 0.947 nan 8.290 nan 0.000 0.512 71 R N -0.736 119.653 120.500 -0.184 0.000 2.346 71 R HA 0.636 4.971 4.340 -0.009 0.000 0.311 71 R C -0.192 176.057 176.300 -0.085 0.000 0.983 71 R CA -0.571 55.439 56.100 -0.150 0.000 0.880 71 R CB 1.268 31.478 30.300 -0.150 0.000 1.100 71 R HN 0.419 nan 8.270 nan 0.000 0.453 72 I N 2.921 123.455 120.570 -0.060 0.000 2.354 72 I HA 0.167 4.332 4.170 -0.009 0.000 0.286 72 I C 0.216 176.310 176.117 -0.039 0.000 1.007 72 I CA -0.715 60.562 61.300 -0.038 0.000 1.167 72 I CB 1.553 39.540 38.000 -0.021 0.000 1.320 72 I HN 0.404 nan 8.210 nan 0.000 0.458 73 K N 6.800 127.177 120.400 -0.037 0.000 2.504 73 K HA -0.117 4.198 4.320 -0.009 0.000 0.278 73 K C 0.086 176.670 176.600 -0.026 0.000 1.025 73 K CA 0.629 56.896 56.287 -0.033 0.000 1.093 73 K CB 0.244 32.726 32.500 -0.031 0.000 0.873 73 K HN 0.631 nan 8.250 nan 0.000 0.483 74 D N 2.994 123.380 120.400 -0.025 0.000 3.070 74 D HA -0.209 4.426 4.640 -0.009 0.000 0.220 74 D C 0.684 176.971 176.300 -0.022 0.000 1.176 74 D CA 1.546 55.534 54.000 -0.020 0.000 0.924 74 D CB -1.337 39.453 40.800 -0.018 0.000 1.124 74 D HN 1.043 nan 8.370 nan 0.000 0.411 75 G N -0.035 108.749 108.800 -0.026 0.000 2.187 75 G HA2 -0.333 3.621 3.960 -0.009 0.000 0.261 75 G HA3 -0.333 3.621 3.960 -0.009 0.000 0.261 75 G C 0.235 175.112 174.900 -0.039 0.000 1.000 75 G CA 0.618 45.697 45.100 -0.035 0.000 0.718 75 G HN 0.530 nan 8.290 nan 0.000 0.519 76 L N 0.894 122.102 121.223 -0.025 0.000 2.264 76 L HA 0.676 5.011 4.340 -0.009 0.000 0.289 76 L C 0.547 177.416 176.870 -0.001 0.000 1.044 76 L CA -1.029 53.804 54.840 -0.011 0.000 0.807 76 L CB 1.407 43.461 42.059 -0.008 0.000 1.192 76 L HN 0.265 nan 8.230 nan 0.000 0.425 77 V N 1.576 121.502 119.914 0.021 0.000 2.914 77 V HA 0.593 4.708 4.120 -0.009 0.000 0.314 77 V C -0.788 175.362 176.094 0.093 0.000 1.084 77 V CA -1.058 61.263 62.300 0.035 0.000 0.963 77 V CB 1.947 33.773 31.823 0.005 0.000 1.025 77 V HN 0.704 nan 8.190 nan 0.000 0.432 78 K N 2.634 123.083 120.400 0.081 0.000 2.307 78 K HA 0.755 5.070 4.320 -0.009 0.000 0.263 78 K C -1.372 175.298 176.600 0.118 0.000 0.973 78 K CA -0.545 55.809 56.287 0.113 0.000 0.846 78 K CB 1.474 34.013 32.500 0.065 0.000 1.100 78 K HN 0.810 nan 8.250 nan 0.000 0.438 79 I N 2.918 123.608 120.570 0.200 0.000 2.418 79 I HA 0.120 4.285 4.170 -0.009 0.000 0.287 79 I C -0.138 176.073 176.117 0.156 0.000 1.008 79 I CA -0.608 60.759 61.300 0.112 0.000 1.104 79 I CB 2.020 39.969 38.000 -0.085 0.000 1.264 79 I HN 0.692 nan 8.210 nan 0.000 0.438 80 S N 4.799 120.552 115.700 0.088 0.000 3.477 80 S HA -0.218 4.247 4.470 -0.009 0.000 0.371 80 S C 1.245 175.893 174.600 0.081 0.000 0.965 80 S CA 0.932 59.179 58.200 0.078 0.000 1.239 80 S CB -1.041 62.200 63.200 0.069 0.000 0.918 80 S HN 1.330 nan 8.310 nan 0.000 0.498 81 G N 0.033 108.876 108.800 0.071 0.000 2.168 81 G HA2 -0.347 3.608 3.960 -0.009 0.000 0.263 81 G HA3 -0.347 3.608 3.960 -0.009 0.000 0.263 81 G C -0.127 174.804 174.900 0.052 0.000 0.977 81 G CA 1.021 46.153 45.100 0.052 0.000 0.659 81 G HN 0.807 nan 8.290 nan 0.000 0.533 82 K N 0.518 120.976 120.400 0.096 0.000 2.207 82 K HA 0.462 4.777 4.320 -0.009 0.000 0.255 82 K C -1.053 175.582 176.600 0.057 0.000 0.941 82 K CA -0.897 55.412 56.287 0.037 0.000 0.825 82 K CB 0.864 33.369 32.500 0.009 0.000 1.119 82 K HN -0.010 nan 8.250 nan 0.000 0.430 83 D N 2.428 122.784 120.400 -0.074 0.000 2.308 83 D HA 0.176 4.811 4.640 -0.009 0.000 0.251 83 D C -1.031 175.159 176.300 -0.184 0.000 1.127 83 D CA 0.443 54.417 54.000 -0.044 0.000 0.876 83 D CB 0.492 41.255 40.800 -0.061 0.000 1.176 83 D HN 0.312 nan 8.370 nan 0.000 0.446 84 Y N 1.186 121.460 120.300 -0.043 0.000 2.406 84 Y HA 0.321 4.870 4.550 -0.002 0.000 0.340 84 Y C -0.039 175.811 175.900 -0.083 0.000 0.975 84 Y CA -1.031 57.032 58.100 -0.061 0.000 1.056 84 Y CB 1.481 39.897 38.460 -0.073 0.000 1.210 84 Y HN 0.141 nan 8.280 nan 0.000 0.448 85 I N 5.286 125.882 120.570 0.043 0.000 2.315 85 I HA 0.294 4.459 4.170 -0.009 0.000 0.291 85 I C -0.100 175.994 176.117 -0.038 0.000 1.006 85 I CA -0.637 60.658 61.300 -0.009 0.000 1.265 85 I CB 0.379 38.368 38.000 -0.019 0.000 1.387 85 I HN 0.509 nan 8.210 nan 0.000 0.475 86 L N 4.988 126.151 121.223 -0.100 0.000 2.431 86 L HA 0.391 4.726 4.340 -0.009 0.000 0.260 86 L C 1.085 177.915 176.870 -0.067 0.000 1.098 86 L CA -0.744 53.988 54.840 -0.180 0.000 0.800 86 L CB 0.571 42.417 42.059 -0.355 0.000 1.210 86 L HN 0.582 nan 8.230 nan 0.000 0.465 87 N N 1.350 120.038 118.700 -0.020 0.000 2.412 87 N HA -0.051 4.684 4.740 -0.009 0.000 0.258 87 N C -1.020 174.510 175.510 0.034 0.000 1.236 87 N CA 0.221 53.291 53.050 0.034 0.000 0.882 87 N CB 0.568 39.107 38.487 0.087 0.000 1.066 87 N HN 0.529 nan 8.380 nan 0.000 0.465 88 Q N 2.056 121.873 119.800 0.027 0.000 2.347 88 Q HA 0.199 4.534 4.340 -0.009 0.000 0.262 88 Q C 0.067 176.088 176.000 0.037 0.000 0.980 88 Q CA -0.675 55.142 55.803 0.023 0.000 0.867 88 Q CB 1.002 29.745 28.738 0.009 0.000 1.242 88 Q HN 0.652 nan 8.270 nan 0.000 0.453 89 N N 1.612 120.340 118.700 0.046 0.000 2.197 89 N HA 0.012 4.746 4.740 -0.009 0.000 0.228 89 N C -0.598 174.942 175.510 0.049 0.000 1.212 89 N CA -0.085 53.000 53.050 0.060 0.000 0.883 89 N CB 0.908 39.454 38.487 0.098 0.000 1.107 89 N HN 0.535 nan 8.380 nan 0.000 0.519 90 E N 0.715 120.930 120.200 0.025 0.000 2.908 90 E HA 0.395 4.740 4.350 -0.009 0.000 0.291 90 E C 0.083 176.685 176.600 0.003 0.000 1.154 90 E CA -0.092 56.317 56.400 0.014 0.000 0.784 90 E CB 0.145 29.838 29.700 -0.011 0.000 1.500 90 E HN 0.306 nan 8.360 nan 0.000 0.382 91 G N 4.347 113.153 108.800 0.010 0.000 2.547 91 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.271 91 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.271 91 G C -1.766 173.134 174.900 0.001 0.000 1.209 91 G CA 0.055 45.158 45.100 0.004 0.000 0.959 91 G HN 0.485 nan 8.290 nan 0.000 0.563 92 P HA 0.206 nan 4.420 nan 0.000 0.249 92 P C 0.479 177.771 177.300 -0.013 0.000 1.229 92 P CA 0.642 63.737 63.100 -0.008 0.000 0.788 92 P CB 0.383 32.076 31.700 -0.010 0.000 1.072 93 Q N -0.205 119.584 119.800 -0.017 0.000 2.221 93 Q HA 0.399 4.734 4.340 -0.009 0.000 0.242 93 Q C -0.101 175.888 176.000 -0.018 0.000 0.940 93 Q CA 0.195 55.982 55.803 -0.027 0.000 0.896 93 Q CB 0.514 29.224 28.738 -0.047 0.000 1.226 93 Q HN -0.187 nan 8.270 nan 0.000 0.463 94 T N 2.113 116.655 114.554 -0.021 0.000 2.753 94 T HA 0.475 4.820 4.350 -0.009 0.000 0.297 94 T C -1.037 173.650 174.700 -0.023 0.000 0.981 94 T CA -0.455 61.648 62.100 0.004 0.000 0.956 94 T CB 0.063 68.937 68.868 0.011 0.000 0.936 94 T HN 0.312 nan 8.240 nan 0.000 0.463 95 L N 5.466 126.667 121.223 -0.035 0.000 2.296 95 L HA 0.464 4.799 4.340 -0.009 0.000 0.286 95 L C 0.116 176.933 176.870 -0.089 0.000 1.023 95 L CA -0.012 54.721 54.840 -0.179 0.000 0.812 95 L CB 0.154 42.081 42.059 -0.220 0.000 1.223 95 L HN 0.697 nan 8.230 nan 0.000 0.421 96 H N 4.191 123.237 119.070 -0.040 0.000 2.713 96 H HA -0.169 4.383 4.556 -0.008 0.000 0.311 96 H C 1.242 176.621 175.328 0.085 0.000 1.175 96 H CA 0.973 56.998 56.048 -0.038 0.000 1.143 96 H CB -1.474 28.176 29.762 -0.187 0.000 1.434 96 H HN 1.145 nan 8.280 nan 0.000 0.418 97 G N -1.921 107.015 108.800 0.227 0.000 2.179 97 G HA2 0.086 4.041 3.960 -0.009 0.000 0.260 97 G HA3 0.086 4.041 3.960 -0.009 0.000 0.260 97 G C 0.979 176.074 174.900 0.324 0.000 0.977 97 G CA 1.013 46.281 45.100 0.280 0.000 0.641 97 G HN 1.820 nan 8.290 nan 0.000 0.533 98 G N -0.715 108.237 108.800 0.254 0.000 2.655 98 G HA2 0.383 4.338 3.960 -0.009 0.000 0.680 98 G HA3 0.383 4.338 3.960 -0.009 0.000 0.680 98 G C -0.107 174.928 174.900 0.225 0.000 1.302 98 G CA 0.524 45.753 45.100 0.215 0.000 0.872 98 G HN 1.957 nan 8.290 nan 0.000 0.540 99 E N 0.361 120.661 120.200 0.167 0.000 2.404 99 E HA 0.434 4.779 4.350 -0.009 0.000 0.261 99 E C 0.100 176.776 176.600 0.126 0.000 1.074 99 E CA 0.337 56.826 56.400 0.148 0.000 0.917 99 E CB 0.471 30.228 29.700 0.094 0.000 0.965 99 E HN 0.624 nan 8.360 nan 0.000 0.433 100 E N -0.194 120.053 120.200 0.078 0.000 2.238 100 E HA -0.219 4.126 4.350 -0.009 0.000 0.219 100 E C -0.388 176.211 176.600 -0.002 0.000 1.275 100 E CA 0.963 57.356 56.400 -0.011 0.000 0.714 100 E CB -1.675 28.026 29.700 0.001 0.000 1.154 100 E HN 0.543 nan 8.360 nan 0.000 0.363 101 S N -0.441 115.301 115.700 0.069 0.000 2.596 101 S HA 0.357 4.822 4.470 -0.009 0.000 0.262 101 S C 1.932 176.580 174.600 0.081 0.000 1.218 101 S CA 0.028 58.317 58.200 0.148 0.000 0.998 101 S CB 0.519 63.909 63.200 0.317 0.000 1.060 101 S HN 0.432 nan 8.310 nan 0.000 0.552 102 I N 0.895 121.585 120.570 0.200 0.000 2.657 102 I HA -0.134 4.031 4.170 -0.009 0.000 0.261 102 I C 1.885 178.239 176.117 0.394 0.000 1.212 102 I CA 1.689 63.138 61.300 0.248 0.000 1.453 102 I CB -0.761 37.418 38.000 0.298 0.000 1.092 102 I HN 0.710 nan 8.210 nan 0.000 0.452 103 H N 1.297 120.498 119.070 0.219 0.000 2.529 103 H HA 0.008 4.559 4.556 -0.009 0.000 0.277 103 H C 1.753 177.143 175.328 0.105 0.000 0.999 103 H CA 1.361 57.502 56.048 0.156 0.000 1.256 103 H CB -0.932 28.892 29.762 0.104 0.000 1.402 103 H HN 0.546 nan 8.280 nan 0.000 0.566 104 T N -1.743 112.573 114.554 -0.398 0.000 3.105 104 T HA 0.194 4.539 4.350 -0.009 0.000 0.253 104 T C 0.496 175.163 174.700 -0.056 0.000 1.047 104 T CA -0.654 61.289 62.100 -0.262 0.000 0.944 104 T CB 0.451 69.104 68.868 -0.359 0.000 1.016 104 T HN 0.011 nan 8.240 nan 0.000 0.544 105 K N 1.237 121.671 120.400 0.056 0.000 2.123 105 K HA 0.526 4.841 4.320 -0.009 0.000 0.248 105 K C -0.511 176.233 176.600 0.239 0.000 0.969 105 K CA -0.823 55.514 56.287 0.085 0.000 0.882 105 K CB 1.867 34.357 32.500 -0.017 0.000 1.080 105 K HN 0.224 nan 8.250 nan 0.000 0.441 106 L N 2.086 123.419 121.223 0.182 0.000 2.260 106 L HA 0.259 4.593 4.340 -0.009 0.000 0.289 106 L C -0.537 176.531 176.870 0.329 0.000 1.057 106 L CA -0.731 54.272 54.840 0.273 0.000 0.811 106 L CB 0.332 42.502 42.059 0.185 0.000 1.184 106 L HN 0.364 nan 8.230 nan 0.000 0.429 107 W N 2.111 123.509 121.300 0.163 0.000 2.375 107 W HA 0.375 5.030 4.660 -0.008 0.000 0.336 107 W C 0.771 177.470 176.519 0.299 0.000 1.160 107 W CA -0.508 56.969 57.345 0.220 0.000 1.266 107 W CB 1.061 30.694 29.460 0.287 0.000 1.195 107 W HN 0.412 nan 8.180 nan 0.000 0.599 108 T N -0.020 114.784 114.554 0.417 0.000 2.849 108 T HA 0.648 4.993 4.350 -0.009 0.000 0.284 108 T C -0.927 173.998 174.700 0.375 0.000 1.004 108 T CA -0.333 61.942 62.100 0.291 0.000 1.021 108 T CB 1.046 69.981 68.868 0.112 0.000 1.013 108 T HN 0.445 nan 8.240 nan 0.000 0.527 109 Y N -2.191 118.152 120.300 0.072 0.000 2.638 109 Y HA 0.789 5.334 4.550 -0.009 0.000 0.335 109 Y C -1.243 174.589 175.900 -0.113 0.000 1.155 109 Y CA -1.292 56.740 58.100 -0.113 0.000 1.046 109 Y CB 1.462 39.629 38.460 -0.488 0.000 1.303 109 Y HN 0.735 nan 8.280 nan 0.000 0.460 110 E N 1.451 121.597 120.200 -0.091 0.000 2.290 110 E HA 0.571 4.916 4.350 -0.009 0.000 0.274 110 E C -1.747 174.856 176.600 0.005 0.000 0.889 110 E CA -1.111 55.231 56.400 -0.096 0.000 0.760 110 E CB 3.240 32.896 29.700 -0.074 0.000 1.206 110 E HN 0.562 nan 8.360 nan 0.000 0.419 111 V N 2.289 122.224 119.914 0.035 0.000 2.472 111 V HA 0.396 4.511 4.120 -0.009 0.000 0.290 111 V C -0.226 175.878 176.094 0.017 0.000 1.037 111 V CA -0.261 62.066 62.300 0.045 0.000 0.908 111 V CB 1.824 33.702 31.823 0.092 0.000 0.985 111 V HN 0.686 nan 8.190 nan 0.000 0.454 112 T N 3.217 117.780 114.554 0.014 0.000 2.864 112 T HA 0.249 4.594 4.350 -0.009 0.000 0.299 112 T C -0.768 173.945 174.700 0.022 0.000 1.011 112 T CA -0.402 61.705 62.100 0.012 0.000 0.975 112 T CB 0.982 69.853 68.868 0.005 0.000 0.962 112 T HN 0.718 nan 8.240 nan 0.000 0.448 113 D N 3.251 123.664 120.400 0.022 0.000 2.347 113 D HA 0.241 4.875 4.640 -0.009 0.000 0.235 113 D C 0.512 176.822 176.300 0.017 0.000 1.149 113 D CA -0.532 53.483 54.000 0.026 0.000 0.850 113 D CB 0.836 41.652 40.800 0.027 0.000 1.061 113 D HN 0.437 nan 8.370 nan 0.000 0.487 114 L N 3.134 124.367 121.223 0.016 0.000 2.667 114 L HA 0.314 4.649 4.340 -0.009 0.000 0.232 114 L C 1.759 178.631 176.870 0.003 0.000 1.138 114 L CA 0.096 54.940 54.840 0.007 0.000 0.921 114 L CB -0.021 42.039 42.059 0.003 0.000 1.180 114 L HN 0.729 nan 8.230 nan 0.000 0.487 115 G N 0.956 109.761 108.800 0.008 0.000 4.951 115 G HA2 -0.426 3.528 3.960 -0.009 0.000 0.295 115 G HA3 -0.426 3.528 3.960 -0.009 0.000 0.295 115 G C 1.053 175.951 174.900 -0.004 0.000 1.540 115 G CA 0.452 45.554 45.100 0.003 0.000 1.044 115 G HN 0.289 nan 8.290 nan 0.000 0.731 116 A N 1.047 123.859 122.820 -0.014 0.000 2.067 116 A HA 0.439 4.754 4.320 -0.009 0.000 0.219 116 A C 1.075 178.633 177.584 -0.043 0.000 1.158 116 A CA 2.377 54.395 52.037 -0.031 0.000 0.661 116 A CB -0.156 18.824 19.000 -0.034 0.000 0.801 116 A HN 0.888 nan 8.150 nan 0.000 0.452 117 E N -0.753 119.436 120.200 -0.019 0.000 2.293 117 E HA 0.554 4.899 4.350 -0.009 0.000 0.270 117 E C -1.921 174.698 176.600 0.031 0.000 0.879 117 E CA -0.594 55.806 56.400 -0.001 0.000 0.756 117 E CB 2.224 31.924 29.700 -0.001 0.000 1.208 117 E HN -0.027 nan 8.360 nan 0.000 0.428 118 V N 3.438 123.395 119.914 0.071 0.000 2.588 118 V HA 0.355 4.469 4.120 -0.009 0.000 0.304 118 V C -0.705 175.447 176.094 0.097 0.000 1.042 118 V CA -0.779 61.571 62.300 0.083 0.000 0.877 118 V CB 1.774 33.659 31.823 0.103 0.000 0.996 118 V HN 0.708 nan 8.190 nan 0.000 0.425 119 Q N 2.511 122.344 119.800 0.056 0.000 2.342 119 Q HA 0.759 5.093 4.340 -0.009 0.000 0.267 119 Q C -1.396 174.597 176.000 -0.012 0.000 1.038 119 Q CA -0.788 55.035 55.803 0.032 0.000 0.832 119 Q CB 2.995 31.742 28.738 0.016 0.000 1.323 119 Q HN 0.571 nan 8.270 nan 0.000 0.448 120 V N 2.351 122.218 119.914 -0.078 0.000 2.376 120 V HA 0.310 4.425 4.120 -0.009 0.000 0.287 120 V C -0.508 175.402 176.094 -0.307 0.000 1.015 120 V CA -0.745 61.415 62.300 -0.232 0.000 0.834 120 V CB 1.378 32.987 31.823 -0.357 0.000 1.001 120 V HN 0.592 nan 8.190 nan 0.000 0.428 121 K N 4.821 125.075 120.400 -0.242 0.000 2.264 121 K HA 0.543 4.858 4.320 -0.009 0.000 0.277 121 K C -1.329 175.197 176.600 -0.123 0.000 1.067 121 K CA -0.395 55.822 56.287 -0.117 0.000 0.900 121 K CB 0.561 33.051 32.500 -0.016 0.000 1.124 121 K HN 0.468 nan 8.250 nan 0.000 0.469 122 F N 1.318 121.345 119.950 0.128 0.000 2.399 122 F HA 0.314 4.836 4.527 -0.008 0.000 0.334 122 F C 0.418 176.499 175.800 0.469 0.000 1.097 122 F CA -0.353 57.819 58.000 0.286 0.000 1.076 122 F CB 1.910 40.961 39.000 0.084 0.000 1.162 122 F HN 0.304 nan 8.300 nan 0.000 0.495 123 S N 3.258 119.363 115.700 0.674 0.000 2.548 123 S HA 0.840 5.305 4.470 -0.009 0.000 0.286 123 S C -1.607 173.070 174.600 0.129 0.000 1.098 123 S CA -0.669 57.776 58.200 0.407 0.000 0.930 123 S CB 2.287 65.598 63.200 0.186 0.000 1.070 123 S HN 0.508 nan 8.310 nan 0.000 0.480 124 L N 1.751 122.834 121.223 -0.234 0.000 2.556 124 L HA 0.679 5.014 4.340 -0.009 0.000 0.257 124 L C -1.852 174.816 176.870 -0.337 0.000 0.955 124 L CA -0.427 54.099 54.840 -0.522 0.000 0.850 124 L CB 1.904 43.119 42.059 -1.406 0.000 1.398 124 L HN 0.511 nan 8.230 nan 0.000 0.412 125 V N 2.468 122.230 119.914 -0.252 0.000 2.417 125 V HA 0.573 4.688 4.120 -0.009 0.000 0.291 125 V C -0.063 175.930 176.094 -0.169 0.000 1.024 125 V CA -0.465 61.733 62.300 -0.170 0.000 0.861 125 V CB 1.639 33.397 31.823 -0.107 0.000 0.985 125 V HN 0.777 nan 8.190 nan 0.000 0.436 126 S N 4.723 120.337 115.700 -0.143 0.000 2.410 126 S HA 0.382 4.847 4.470 -0.009 0.000 0.304 126 S C 0.102 174.662 174.600 -0.065 0.000 1.095 126 S CA -0.730 57.407 58.200 -0.105 0.000 1.089 126 S CB -0.152 62.988 63.200 -0.099 0.000 0.968 126 S HN 0.816 nan 8.310 nan 0.000 0.480 127 N N 3.417 122.091 118.700 -0.043 0.000 2.416 127 N HA 0.085 4.820 4.740 -0.009 0.000 0.246 127 N C -0.425 175.086 175.510 0.001 0.000 1.260 127 N CA -0.101 52.936 53.050 -0.022 0.000 0.897 127 N CB 0.307 38.786 38.487 -0.013 0.000 1.110 127 N HN 0.659 nan 8.380 nan 0.000 0.439 128 D N -0.031 120.371 120.400 0.003 0.000 2.493 128 D HA 0.224 4.859 4.640 -0.009 0.000 0.240 128 D C 1.185 177.510 176.300 0.042 0.000 1.142 128 D CA 1.486 55.498 54.000 0.020 0.000 0.872 128 D CB 0.056 40.865 40.800 0.014 0.000 1.173 128 D HN 0.681 nan 8.370 nan 0.000 0.467 129 G N 2.554 111.395 108.800 0.069 0.000 2.217 129 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.246 129 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.246 129 G C 0.560 175.521 174.900 0.103 0.000 0.990 129 G CA 0.278 45.428 45.100 0.083 0.000 0.627 129 G HN 0.715 nan 8.290 nan 0.000 0.522 130 T N 1.947 116.566 114.554 0.108 0.000 2.778 130 T HA 0.319 4.664 4.350 -0.009 0.000 0.282 130 T C 1.042 175.878 174.700 0.227 0.000 0.983 130 T CA 1.019 63.192 62.100 0.121 0.000 1.193 130 T CB 0.218 69.132 68.868 0.077 0.000 0.938 130 T HN 0.607 nan 8.240 nan 0.000 0.523 131 N N 1.896 120.702 118.700 0.177 0.000 2.708 131 N HA -0.235 4.500 4.740 -0.009 0.000 0.251 131 N C 1.144 176.730 175.510 0.127 0.000 1.123 131 N CA 1.898 55.070 53.050 0.204 0.000 0.739 131 N CB -1.350 37.328 38.487 0.318 0.000 1.113 131 N HN 1.171 nan 8.380 nan 0.000 0.561 132 G N -2.880 105.974 108.800 0.089 0.000 2.194 132 G HA2 -0.340 3.614 3.960 -0.009 0.000 0.236 132 G HA3 -0.340 3.614 3.960 -0.009 0.000 0.236 132 G C -0.137 174.731 174.900 -0.054 0.000 0.987 132 G CA 0.219 45.316 45.100 -0.006 0.000 0.635 132 G HN 0.409 nan 8.290 nan 0.000 0.520 133 Y N 1.753 122.066 120.300 0.022 0.000 2.316 133 Y HA 0.500 5.046 4.550 -0.006 0.000 0.331 133 Y C -1.775 174.094 175.900 -0.052 0.000 1.083 133 Y CA -2.215 55.869 58.100 -0.027 0.000 1.206 133 Y CB 1.024 39.485 38.460 0.001 0.000 1.195 133 Y HN -0.024 nan 8.280 nan 0.000 0.497 134 P HA 0.269 nan 4.420 nan 0.000 0.271 134 P C 0.113 177.419 177.300 0.009 0.000 1.218 134 P CA 0.151 63.233 63.100 -0.029 0.000 0.780 134 P CB 1.235 32.840 31.700 -0.158 0.000 0.901 135 G N 1.244 110.044 108.800 -0.000 0.000 2.694 135 G HA2 0.406 4.361 3.960 -0.009 0.000 0.246 135 G HA3 0.406 4.361 3.960 -0.009 0.000 0.246 135 G C -1.217 173.670 174.900 -0.023 0.000 1.205 135 G CA -0.767 44.321 45.100 -0.021 0.000 0.891 135 G HN 0.563 nan 8.290 nan 0.000 0.515 136 K N -0.382 120.000 120.400 -0.031 0.000 2.219 136 K HA 0.551 4.866 4.320 -0.009 0.000 0.258 136 K C -0.681 175.872 176.600 -0.079 0.000 1.008 136 K CA -0.186 56.073 56.287 -0.046 0.000 0.928 136 K CB 1.295 33.767 32.500 -0.046 0.000 0.983 136 K HN 0.318 nan 8.250 nan 0.000 0.484 137 I N 2.198 122.704 120.570 -0.107 0.000 2.355 137 I HA 0.142 4.307 4.170 -0.009 0.000 0.288 137 I C -0.327 175.691 176.117 -0.166 0.000 0.999 137 I CA -0.722 60.472 61.300 -0.176 0.000 1.163 137 I CB 1.586 39.437 38.000 -0.248 0.000 1.316 137 I HN 0.606 nan 8.210 nan 0.000 0.454 138 E N 7.725 127.836 120.200 -0.149 0.000 2.130 138 E HA 0.472 4.817 4.350 -0.009 0.000 0.284 138 E C -0.806 175.728 176.600 -0.109 0.000 1.018 138 E CA -0.314 56.020 56.400 -0.109 0.000 0.817 138 E CB 1.487 31.146 29.700 -0.069 0.000 1.078 138 E HN 0.501 nan 8.360 nan 0.000 0.396 139 M N 1.390 120.947 119.600 -0.070 0.000 2.598 139 M HA 0.394 4.869 4.480 -0.009 0.000 0.317 139 M C -0.317 176.103 176.300 0.200 0.000 1.179 139 M CA -0.575 54.759 55.300 0.057 0.000 0.936 139 M CB 2.272 34.963 32.600 0.153 0.000 1.713 139 M HN 0.227 nan 8.290 nan 0.000 0.460 140 S N 1.010 116.882 115.700 0.286 0.000 2.548 140 S HA 0.729 5.194 4.470 -0.009 0.000 0.276 140 S C -1.370 173.387 174.600 0.261 0.000 1.129 140 S CA -0.714 57.676 58.200 0.316 0.000 0.931 140 S CB 2.144 65.451 63.200 0.178 0.000 1.068 140 S HN 0.454 nan 8.310 nan 0.000 0.480 141 V N 3.125 123.159 119.914 0.200 0.000 2.443 141 V HA 0.486 4.601 4.120 -0.009 0.000 0.293 141 V C -0.428 175.585 176.094 -0.135 0.000 1.021 141 V CA -0.569 61.637 62.300 -0.156 0.000 0.848 141 V CB 1.913 33.487 31.823 -0.414 0.000 0.998 141 V HN 0.894 nan 8.190 nan 0.000 0.424 142 T N 4.590 119.016 114.554 -0.214 0.000 2.756 142 T HA 0.453 4.798 4.350 -0.009 0.000 0.290 142 T C -0.450 174.118 174.700 -0.221 0.000 0.985 142 T CA -0.335 61.696 62.100 -0.116 0.000 0.955 142 T CB 0.190 69.060 68.868 0.004 0.000 0.930 142 T HN 0.545 nan 8.240 nan 0.000 0.451 143 H N 2.284 121.287 119.070 -0.112 0.000 2.488 143 H HA 0.559 5.110 4.556 -0.009 0.000 0.322 143 H C 0.218 175.492 175.328 -0.089 0.000 1.078 143 H CA -0.320 55.623 56.048 -0.177 0.000 1.260 143 H CB 1.445 30.721 29.762 -0.810 0.000 1.425 143 H HN 0.712 nan 8.280 nan 0.000 0.471 144 S N 3.154 119.011 115.700 0.262 0.000 2.599 144 S HA 0.640 5.105 4.470 -0.009 0.000 0.287 144 S C -1.175 173.703 174.600 0.463 0.000 1.105 144 S CA -0.846 57.508 58.200 0.257 0.000 0.899 144 S CB 2.407 65.695 63.200 0.146 0.000 1.100 144 S HN 0.333 nan 8.310 nan 0.000 0.482 145 F N 2.101 122.158 119.950 0.179 0.000 2.569 145 F HA 0.659 5.181 4.527 -0.008 0.000 0.312 145 F C -1.347 174.521 175.800 0.112 0.000 1.109 145 F CA -0.870 57.227 58.000 0.161 0.000 0.919 145 F CB 1.921 40.988 39.000 0.111 0.000 1.211 145 F HN 0.950 nan 8.300 nan 0.000 0.446 146 D N 2.100 122.241 120.400 -0.431 0.000 2.585 146 D HA 0.257 4.891 4.640 -0.009 0.000 0.254 146 D C -0.071 175.926 176.300 -0.505 0.000 1.067 146 D CA -0.531 53.261 54.000 -0.347 0.000 1.090 146 D CB 0.719 41.435 40.800 -0.140 0.000 1.408 146 D HN 0.345 nan 8.370 nan 0.000 0.554 147 D N -0.708 119.537 120.400 -0.259 0.000 2.350 147 D HA -0.059 4.576 4.640 -0.009 0.000 0.216 147 D C 0.126 176.328 176.300 -0.163 0.000 0.968 147 D CA 0.720 54.600 54.000 -0.199 0.000 0.894 147 D CB 0.034 40.773 40.800 -0.101 0.000 0.909 147 D HN 0.369 nan 8.370 nan 0.000 0.520 148 D N 0.482 120.788 120.400 -0.156 0.000 2.342 148 D HA 0.003 4.638 4.640 -0.009 0.000 0.221 148 D C 0.183 176.442 176.300 -0.069 0.000 1.101 148 D CA -0.092 53.859 54.000 -0.083 0.000 0.837 148 D CB 0.169 40.940 40.800 -0.048 0.000 0.938 148 D HN -0.007 nan 8.370 nan 0.000 0.508 149 N N 0.686 119.291 118.700 -0.158 0.000 2.782 149 N HA -0.179 4.556 4.740 -0.009 0.000 0.251 149 N C -0.449 175.265 175.510 0.339 0.000 1.101 149 N CA 0.666 53.763 53.050 0.078 0.000 0.764 149 N CB -1.256 37.351 38.487 0.201 0.000 1.122 149 N HN 0.373 nan 8.380 nan 0.000 0.561 150 K N 0.083 120.580 120.400 0.162 0.000 2.234 150 K HA 0.234 4.549 4.320 -0.009 0.000 0.277 150 K C -0.139 176.770 176.600 0.515 0.000 1.038 150 K CA -0.589 55.883 56.287 0.308 0.000 0.888 150 K CB 0.935 33.508 32.500 0.122 0.000 1.091 150 K HN 0.143 nan 8.250 nan 0.000 0.467 151 W N 5.846 127.367 121.300 0.368 0.000 2.291 151 W HA 0.292 4.946 4.660 -0.009 0.000 0.312 151 W C -0.882 175.781 176.519 0.239 0.000 1.061 151 W CA -1.054 56.445 57.345 0.256 0.000 1.296 151 W CB 0.515 29.879 29.460 -0.160 0.000 1.223 151 W HN 0.323 nan 8.180 nan 0.000 0.421 152 K N 6.971 127.500 120.400 0.214 0.000 2.207 152 K HA 0.573 4.888 4.320 -0.009 0.000 0.255 152 K C -1.084 175.478 176.600 -0.064 0.000 0.941 152 K CA -0.729 55.537 56.287 -0.036 0.000 0.825 152 K CB 1.211 33.734 32.500 0.038 0.000 1.119 152 K HN 0.569 nan 8.250 nan 0.000 0.430 153 I N 3.057 123.517 120.570 -0.183 0.000 2.447 153 I HA 0.229 4.394 4.170 -0.009 0.000 0.287 153 I C -0.918 175.086 176.117 -0.188 0.000 1.023 153 I CA -0.944 60.193 61.300 -0.273 0.000 1.083 153 I CB 1.543 39.339 38.000 -0.339 0.000 1.245 153 I HN 0.586 nan 8.210 nan 0.000 0.434 154 H N 6.075 124.933 119.070 -0.353 0.000 2.589 154 H HA 0.538 5.089 4.556 -0.008 0.000 0.335 154 H C -1.754 173.442 175.328 -0.219 0.000 1.019 154 H CA -0.509 55.436 56.048 -0.171 0.000 1.213 154 H CB 0.986 30.703 29.762 -0.075 0.000 1.472 154 H HN 0.341 nan 8.280 nan 0.000 0.508 155 Y N 2.441 122.474 120.300 -0.445 0.000 2.420 155 Y HA 0.457 5.002 4.550 -0.008 0.000 0.334 155 Y C 0.105 175.840 175.900 -0.276 0.000 1.094 155 Y CA -0.697 57.287 58.100 -0.192 0.000 1.126 155 Y CB 1.549 40.102 38.460 0.154 0.000 1.217 155 Y HN 0.575 nan 8.280 nan 0.000 0.462 156 E N 1.226 121.516 120.200 0.149 0.000 2.356 156 E HA 0.855 5.200 4.350 -0.009 0.000 0.275 156 E C -1.521 175.192 176.600 0.189 0.000 0.904 156 E CA -1.272 55.223 56.400 0.158 0.000 0.757 156 E CB 2.604 32.345 29.700 0.068 0.000 1.232 156 E HN 0.649 nan 8.360 nan 0.000 0.442 157 A N 2.483 125.373 122.820 0.115 0.000 2.589 157 A HA 0.715 5.030 4.320 -0.009 0.000 0.296 157 A C -1.575 175.929 177.584 -0.133 0.000 1.062 157 A CA -0.607 51.336 52.037 -0.155 0.000 0.686 157 A CB 1.305 19.860 19.000 -0.742 0.000 1.282 157 A HN 0.473 nan 8.150 nan 0.000 0.404 158 I N 1.221 121.690 120.570 -0.169 0.000 2.569 158 I HA 0.484 4.649 4.170 -0.009 0.000 0.290 158 I C -0.127 175.900 176.117 -0.151 0.000 1.088 158 I CA -0.342 60.889 61.300 -0.116 0.000 1.047 158 I CB 1.956 39.922 38.000 -0.056 0.000 1.237 158 I HN 0.624 nan 8.210 nan 0.000 0.421 159 S N 3.091 118.714 115.700 -0.129 0.000 2.503 159 S HA 0.362 4.827 4.470 -0.009 0.000 0.301 159 S C 0.290 174.851 174.600 -0.065 0.000 1.087 159 S CA -0.443 57.688 58.200 -0.115 0.000 1.042 159 S CB 1.549 64.674 63.200 -0.125 0.000 1.043 159 S HN 0.548 nan 8.310 nan 0.000 0.489 160 D N 2.300 122.668 120.400 -0.053 0.000 2.317 160 D HA 0.207 4.842 4.640 -0.009 0.000 0.211 160 D C 0.031 176.317 176.300 -0.023 0.000 0.966 160 D CA 1.124 55.105 54.000 -0.032 0.000 0.876 160 D CB 0.276 41.060 40.800 -0.025 0.000 0.927 160 D HN 0.444 nan 8.370 nan 0.000 0.519 161 K N 0.244 120.626 120.400 -0.029 0.000 2.482 161 K HA 0.227 4.542 4.320 -0.009 0.000 0.257 161 K C -1.207 175.374 176.600 -0.032 0.000 0.969 161 K CA -0.890 55.384 56.287 -0.022 0.000 0.842 161 K CB 2.007 34.495 32.500 -0.020 0.000 1.359 161 K HN -0.239 nan 8.250 nan 0.000 0.441 162 D N 1.386 121.770 120.400 -0.026 0.000 2.455 162 D HA 0.087 4.722 4.640 -0.009 0.000 0.241 162 D C 0.122 176.384 176.300 -0.065 0.000 1.138 162 D CA 0.910 54.893 54.000 -0.028 0.000 0.877 162 D CB 1.245 42.037 40.800 -0.013 0.000 1.187 162 D HN 0.422 nan 8.370 nan 0.000 0.451 163 T N -0.274 114.255 114.554 -0.042 0.000 2.606 163 T HA 0.561 4.906 4.350 -0.009 0.000 0.289 163 T C -1.537 173.178 174.700 0.024 0.000 1.113 163 T CA -0.471 61.602 62.100 -0.044 0.000 1.106 163 T CB 0.594 69.453 68.868 -0.014 0.000 1.611 163 T HN 0.150 nan 8.240 nan 0.000 0.471 164 V N 0.288 120.264 119.914 0.103 0.000 2.823 164 V HA 0.977 5.092 4.120 -0.009 0.000 0.312 164 V C -1.413 174.821 176.094 0.233 0.000 1.072 164 V CA -0.844 61.543 62.300 0.145 0.000 0.937 164 V CB 1.568 33.467 31.823 0.127 0.000 1.013 164 V HN 0.781 nan 8.190 nan 0.000 0.430 165 F N 3.129 123.035 119.950 -0.074 0.000 2.651 165 F HA 0.715 5.237 4.527 -0.009 0.000 0.329 165 F C -0.670 174.968 175.800 -0.270 0.000 1.186 165 F CA -0.415 57.446 58.000 -0.232 0.000 1.046 165 F CB 2.111 40.880 39.000 -0.384 0.000 1.296 165 F HN 0.793 nan 8.300 nan 0.000 0.497 166 N N 6.190 124.456 118.700 -0.723 0.000 2.926 166 N HA 0.265 5.000 4.740 -0.009 0.000 0.201 166 N C -3.283 171.921 175.510 -0.511 0.000 1.419 166 N CA -1.027 51.751 53.050 -0.453 0.000 0.838 166 N CB 1.511 39.902 38.487 -0.159 0.000 1.534 166 N HN 0.138 nan 8.380 nan 0.000 0.569 167 P HA 0.366 nan 4.420 nan 0.000 0.277 167 P C -0.396 176.648 177.300 -0.426 0.000 1.271 167 P CA -0.107 62.651 63.100 -0.569 0.000 0.795 167 P CB 1.601 32.921 31.700 -0.634 0.000 1.101 168 T N -1.804 112.610 114.554 -0.232 0.000 2.792 168 T HA 0.629 4.974 4.350 -0.009 0.000 0.303 168 T C -0.985 173.772 174.700 0.094 0.000 1.310 168 T CA -0.660 61.377 62.100 -0.105 0.000 1.007 168 T CB 0.879 69.716 68.868 -0.053 0.000 1.335 168 T HN 0.462 nan 8.240 nan 0.000 0.504 169 G N 0.806 109.730 108.800 0.206 0.000 2.335 169 G HA2 0.443 4.398 3.960 -0.009 0.000 0.316 169 G HA3 0.443 4.398 3.960 -0.009 0.000 0.316 169 G C -0.313 174.693 174.900 0.176 0.000 1.129 169 G CA -0.149 45.113 45.100 0.270 0.000 0.899 169 G HN 0.759 nan 8.290 nan 0.000 0.448 170 H N 3.240 122.334 119.070 0.040 0.000 2.539 170 H HA 0.219 4.770 4.556 -0.009 0.000 0.293 170 H C 0.458 175.718 175.328 -0.113 0.000 1.156 170 H CA -0.290 55.714 56.048 -0.075 0.000 1.012 170 H CB 0.638 30.326 29.762 -0.124 0.000 1.600 170 H HN 0.309 nan 8.280 nan 0.000 0.538 171 V N 1.657 121.564 119.914 -0.012 0.000 2.843 171 V HA 0.000 4.115 4.120 -0.009 0.000 0.305 171 V C -0.790 175.123 176.094 -0.301 0.000 1.065 171 V CA 0.241 62.474 62.300 -0.111 0.000 1.116 171 V CB 0.469 32.179 31.823 -0.188 0.000 0.968 171 V HN 0.317 nan 8.190 nan 0.000 0.487 172 Y N 5.760 125.947 120.300 -0.188 0.000 2.341 172 Y HA 0.538 5.082 4.550 -0.009 0.000 0.338 172 Y C -0.103 175.651 175.900 -0.244 0.000 0.965 172 Y CA -0.321 57.697 58.100 -0.137 0.000 1.108 172 Y CB 1.595 40.026 38.460 -0.048 0.000 1.180 172 Y HN 0.582 nan 8.280 nan 0.000 0.458 173 F N 2.435 122.497 119.950 0.186 0.000 2.399 173 F HA 0.410 4.932 4.527 -0.009 0.000 0.328 173 F C 0.321 176.181 175.800 0.100 0.000 1.084 173 F CA -0.506 57.594 58.000 0.166 0.000 1.053 173 F CB 1.182 40.322 39.000 0.233 0.000 1.209 173 F HN 0.435 nan 8.300 nan 0.000 0.502 174 N N 2.936 121.839 118.700 0.339 0.000 2.932 174 N HA 0.133 4.868 4.740 -0.009 0.000 0.242 174 N C -0.127 175.574 175.510 0.317 0.000 1.351 174 N CA -0.084 53.117 53.050 0.251 0.000 0.785 174 N CB 0.556 39.096 38.487 0.089 0.000 1.501 174 N HN 0.612 nan 8.380 nan 0.000 0.584 175 L N 0.858 122.383 121.223 0.504 0.000 2.450 175 L HA -0.024 4.311 4.340 -0.009 0.000 0.224 175 L C 1.535 178.458 176.870 0.088 0.000 1.149 175 L CA 0.510 55.463 54.840 0.188 0.000 0.816 175 L CB -0.186 41.849 42.059 -0.041 0.000 0.932 175 L HN 0.369 nan 8.230 nan 0.000 0.449 176 N N 0.893 119.701 118.700 0.180 0.000 2.396 176 N HA -0.079 4.656 4.740 -0.009 0.000 0.180 176 N C 1.598 177.161 175.510 0.088 0.000 1.028 176 N CA 1.175 54.292 53.050 0.112 0.000 0.893 176 N CB 0.078 38.658 38.487 0.155 0.000 0.967 176 N HN 0.442 nan 8.380 nan 0.000 0.440 177 G N 1.012 109.880 108.800 0.114 0.000 2.153 177 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.252 177 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.252 177 G C -0.427 174.560 174.900 0.146 0.000 0.994 177 G CA 0.539 45.715 45.100 0.127 0.000 0.698 177 G HN 0.503 nan 8.290 nan 0.000 0.521 178 D N -1.426 119.043 120.400 0.114 0.000 2.931 178 D HA 0.598 5.232 4.640 -0.009 0.000 0.215 178 D C 0.899 177.232 176.300 0.055 0.000 1.297 178 D CA 0.369 54.432 54.000 0.106 0.000 0.892 178 D CB 0.943 41.798 40.800 0.090 0.000 1.642 178 D HN 0.501 nan 8.370 nan 0.000 0.560 179 A N 2.343 125.173 122.820 0.018 0.000 2.067 179 A HA -0.069 4.246 4.320 -0.009 0.000 0.219 179 A C 1.724 179.308 177.584 0.000 0.000 1.158 179 A CA 1.667 53.667 52.037 -0.063 0.000 0.661 179 A CB -0.327 18.581 19.000 -0.153 0.000 0.801 179 A HN 0.580 nan 8.150 nan 0.000 0.452 180 S N -0.623 115.102 115.700 0.042 0.000 2.607 180 S HA 0.088 4.553 4.470 -0.009 0.000 0.224 180 S C 0.229 174.857 174.600 0.046 0.000 0.969 180 S CA 0.006 58.235 58.200 0.048 0.000 0.927 180 S CB -0.146 63.087 63.200 0.055 0.000 0.772 180 S HN 0.585 nan 8.310 nan 0.000 0.533 181 E N 1.959 122.188 120.200 0.049 0.000 2.165 181 E HA 0.374 4.719 4.350 -0.009 0.000 0.266 181 E C -0.734 175.909 176.600 0.070 0.000 0.889 181 E CA -0.430 56.009 56.400 0.065 0.000 0.756 181 E CB 1.729 31.477 29.700 0.080 0.000 1.131 181 E HN 0.277 nan 8.360 nan 0.000 0.411 182 S N 1.593 117.340 115.700 0.078 0.000 2.563 182 S HA -0.042 4.423 4.470 -0.009 0.000 0.284 182 S C 1.140 175.807 174.600 0.110 0.000 1.331 182 S CA -0.362 57.894 58.200 0.093 0.000 1.047 182 S CB 0.698 63.972 63.200 0.123 0.000 0.859 182 S HN 0.466 nan 8.310 nan 0.000 0.514 183 V N 2.555 122.496 119.914 0.046 0.000 3.646 183 V HA 0.164 4.278 4.120 -0.009 0.000 0.277 183 V C 1.721 177.837 176.094 0.036 0.000 1.274 183 V CA 1.038 63.230 62.300 -0.179 0.000 1.164 183 V CB -1.287 30.206 31.823 -0.551 0.000 0.926 183 V HN 0.983 nan 8.190 nan 0.000 0.442 184 E N 2.962 123.300 120.200 0.230 0.000 2.267 184 E HA -0.300 4.045 4.350 -0.009 0.000 0.197 184 E C 1.602 178.300 176.600 0.163 0.000 0.998 184 E CA 1.814 58.364 56.400 0.250 0.000 0.830 184 E CB -0.594 29.326 29.700 0.366 0.000 0.751 184 E HN 0.777 nan 8.360 nan 0.000 0.491 185 N N 0.538 119.372 118.700 0.223 0.000 2.463 185 N HA -0.076 4.659 4.740 -0.009 0.000 0.181 185 N C -0.130 175.505 175.510 0.208 0.000 1.078 185 N CA 0.426 53.588 53.050 0.186 0.000 0.902 185 N CB -0.396 38.181 38.487 0.149 0.000 0.970 185 N HN 0.203 nan 8.380 nan 0.000 0.451 186 H N -0.100 118.973 119.070 0.006 0.000 2.607 186 H HA 0.616 5.167 4.556 -0.008 0.000 0.367 186 H C 0.770 176.078 175.328 -0.034 0.000 1.181 186 H CA -0.365 55.675 56.048 -0.014 0.000 1.402 186 H CB 0.569 30.321 29.762 -0.017 0.000 1.474 186 H HN 0.235 nan 8.280 nan 0.000 0.596 187 G N 0.368 109.228 108.800 0.100 0.000 2.388 187 G HA2 0.487 4.442 3.960 -0.009 0.000 0.330 187 G HA3 0.487 4.442 3.960 -0.009 0.000 0.330 187 G C -1.297 173.613 174.900 0.017 0.000 1.142 187 G CA -0.500 44.629 45.100 0.048 0.000 0.908 187 G HN 0.506 nan 8.290 nan 0.000 0.473 188 L N 1.188 122.407 121.223 -0.007 0.000 2.386 188 L HA 0.779 5.114 4.340 -0.009 0.000 0.271 188 L C -0.315 176.544 176.870 -0.019 0.000 0.993 188 L CA -0.957 53.813 54.840 -0.117 0.000 0.819 188 L CB 2.099 43.880 42.059 -0.463 0.000 1.294 188 L HN 0.537 nan 8.230 nan 0.000 0.414 189 R N 4.058 124.522 120.500 -0.060 0.000 2.599 189 R HA 0.811 5.146 4.340 -0.009 0.000 0.295 189 R C -2.081 174.177 176.300 -0.070 0.000 0.963 189 R CA -0.860 55.233 56.100 -0.012 0.000 0.883 189 R CB 1.743 32.019 30.300 -0.040 0.000 1.171 189 R HN 0.716 nan 8.270 nan 0.000 0.450 190 L N 2.910 124.123 121.223 -0.016 0.000 2.562 190 L HA 0.437 4.772 4.340 -0.009 0.000 0.266 190 L C -1.045 175.820 176.870 -0.009 0.000 0.949 190 L CA -0.006 54.797 54.840 -0.062 0.000 0.879 190 L CB 1.985 43.954 42.059 -0.151 0.000 1.278 190 L HN 0.742 nan 8.230 nan 0.000 0.404 191 A N 4.442 127.246 122.820 -0.026 0.000 3.029 191 A HA 0.732 5.047 4.320 -0.009 0.000 0.251 191 A C 0.312 177.922 177.584 0.043 0.000 1.749 191 A CA 0.502 52.539 52.037 0.000 0.000 1.386 191 A CB -1.073 17.911 19.000 -0.026 0.000 1.043 191 A HN 1.127 nan 8.150 nan 0.000 0.638 192 A N -0.450 122.420 122.820 0.084 0.000 2.398 192 A HA 0.645 4.960 4.320 -0.009 0.000 0.301 192 A C 0.572 178.252 177.584 0.160 0.000 1.041 192 A CA -0.256 51.872 52.037 0.152 0.000 0.711 192 A CB 1.104 20.266 19.000 0.270 0.000 1.240 192 A HN 0.336 nan 8.150 nan 0.000 0.420 193 S N 0.650 116.429 115.700 0.131 0.000 2.523 193 S HA 0.212 4.677 4.470 -0.009 0.000 0.217 193 S C 0.637 175.307 174.600 0.116 0.000 0.996 193 S CA 0.267 58.527 58.200 0.100 0.000 0.921 193 S CB 0.103 63.341 63.200 0.064 0.000 0.829 193 S HN 0.723 nan 8.310 nan 0.000 0.495 194 R N 0.247 120.844 120.500 0.161 0.000 2.836 194 R HA 0.707 5.042 4.340 -0.009 0.000 0.269 194 R C -0.987 175.454 176.300 0.234 0.000 1.010 194 R CA -0.803 55.401 56.100 0.174 0.000 0.930 194 R CB 1.638 32.014 30.300 0.126 0.000 1.218 194 R HN 0.298 nan 8.270 nan 0.000 0.473 195 F N -1.977 117.900 119.950 -0.120 0.000 2.664 195 F HA 0.772 5.295 4.527 -0.008 0.000 0.317 195 F C -1.418 174.278 175.800 -0.174 0.000 1.108 195 F CA -1.442 56.378 58.000 -0.299 0.000 0.957 195 F CB 1.439 39.976 39.000 -0.771 0.000 1.365 195 F HN 0.123 nan 8.300 nan 0.000 0.475 196 V N 3.381 122.947 119.914 -0.581 0.000 2.313 196 V HA 0.369 4.483 4.120 -0.009 0.000 0.278 196 V C -2.198 173.454 176.094 -0.736 0.000 1.017 196 V CA -1.817 60.170 62.300 -0.521 0.000 0.823 196 V CB 0.849 32.525 31.823 -0.244 0.000 1.010 196 V HN 0.523 nan 8.190 nan 0.000 0.443 197 P HA 0.284 nan 4.420 nan 0.000 0.274 197 P C -0.636 176.533 177.300 -0.218 0.000 1.231 197 P CA -0.189 62.600 63.100 -0.518 0.000 0.790 197 P CB 1.099 32.595 31.700 -0.340 0.000 0.951 198 L N 1.983 123.149 121.223 -0.096 0.000 2.360 198 L HA 0.328 4.663 4.340 -0.009 0.000 0.271 198 L C 2.043 178.883 176.870 -0.049 0.000 1.057 198 L CA -0.670 54.111 54.840 -0.098 0.000 0.803 198 L CB 0.968 42.946 42.059 -0.135 0.000 1.207 198 L HN 0.449 nan 8.230 nan 0.000 0.445 199 K N 0.499 120.868 120.400 -0.051 0.000 2.025 199 K HA -0.096 4.219 4.320 -0.009 0.000 0.207 199 K C -0.187 176.407 176.600 -0.010 0.000 1.049 199 K CA 1.737 58.006 56.287 -0.029 0.000 0.933 199 K CB 0.295 32.776 32.500 -0.033 0.000 0.714 199 K HN 0.929 nan 8.250 nan 0.000 0.438 200 D N -2.907 117.486 120.400 -0.012 0.000 3.182 200 D HA -0.114 4.521 4.640 -0.009 0.000 0.352 200 D C 0.292 176.593 176.300 0.000 0.000 1.421 200 D CA -0.559 53.443 54.000 0.003 0.000 0.912 200 D CB -0.174 40.627 40.800 0.003 0.000 1.461 200 D HN -0.109 nan 8.370 nan 0.000 0.548 201 Q N 0.151 119.957 119.800 0.010 0.000 2.508 201 Q HA -0.082 4.252 4.340 -0.009 0.000 0.214 201 Q C 1.204 177.202 176.000 -0.002 0.000 0.979 201 Q CA 2.279 58.090 55.803 0.013 0.000 0.911 201 Q CB -1.482 27.273 28.738 0.028 0.000 0.969 201 Q HN 0.686 nan 8.270 nan 0.000 0.504 202 T N -2.446 112.099 114.554 -0.014 0.000 3.088 202 T HA 0.074 4.419 4.350 -0.009 0.000 0.259 202 T C 0.227 174.897 174.700 -0.049 0.000 1.122 202 T CA 0.578 62.663 62.100 -0.025 0.000 1.095 202 T CB -0.153 68.701 68.868 -0.024 0.000 0.930 202 T HN 0.531 nan 8.240 nan 0.000 0.508 203 E N 0.375 120.540 120.200 -0.058 0.000 3.628 203 E HA -0.172 4.173 4.350 -0.009 0.000 0.309 203 E C 0.177 176.713 176.600 -0.106 0.000 0.839 203 E CA 0.583 56.926 56.400 -0.095 0.000 1.123 203 E CB -2.327 27.303 29.700 -0.117 0.000 1.568 203 E HN 0.907 nan 8.360 nan 0.000 0.440 204 I N -1.680 118.842 120.570 -0.081 0.000 2.764 204 I HA 0.340 4.505 4.170 -0.009 0.000 0.294 204 I C 1.211 177.278 176.117 -0.084 0.000 1.045 204 I CA -1.183 60.070 61.300 -0.078 0.000 1.340 204 I CB 0.638 38.604 38.000 -0.058 0.000 1.436 204 I HN -0.107 nan 8.210 nan 0.000 0.567 205 V N 2.496 122.359 119.914 -0.085 0.000 2.843 205 V HA 0.190 4.305 4.120 -0.009 0.000 0.305 205 V C 1.441 177.489 176.094 -0.076 0.000 1.065 205 V CA -0.182 62.062 62.300 -0.094 0.000 1.116 205 V CB 0.877 32.642 31.823 -0.096 0.000 0.968 205 V HN 1.020 nan 8.190 nan 0.000 0.487 206 R N 2.375 122.824 120.500 -0.084 0.000 2.090 206 R HA 0.192 4.527 4.340 -0.009 0.000 0.228 206 R C 1.621 177.889 176.300 -0.053 0.000 1.110 206 R CA 1.657 57.719 56.100 -0.063 0.000 0.973 206 R CB -0.203 30.057 30.300 -0.067 0.000 0.869 206 R HN 1.362 nan 8.270 nan 0.000 0.440 207 G N -0.015 108.747 108.800 -0.063 0.000 2.624 207 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.190 207 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.190 207 G C -0.633 174.240 174.900 -0.046 0.000 1.008 207 G CA 0.057 45.130 45.100 -0.046 0.000 0.731 207 G HN 0.529 nan 8.290 nan 0.000 0.478 208 D N 0.264 120.629 120.400 -0.059 0.000 2.414 208 D HA 0.668 5.303 4.640 -0.009 0.000 0.241 208 D C -0.272 175.982 176.300 -0.076 0.000 1.008 208 D CA -0.909 53.060 54.000 -0.051 0.000 1.001 208 D CB 1.746 42.525 40.800 -0.034 0.000 1.277 208 D HN 0.257 nan 8.370 nan 0.000 0.538 209 I N 0.349 120.892 120.570 -0.045 0.000 2.406 209 I HA 0.284 4.449 4.170 -0.009 0.000 0.290 209 I C -0.606 175.516 176.117 0.009 0.000 0.999 209 I CA -1.065 60.214 61.300 -0.036 0.000 1.124 209 I CB 2.023 40.016 38.000 -0.011 0.000 1.289 209 I HN 0.071 nan 8.210 nan 0.000 0.441 210 V N 4.773 124.720 119.914 0.054 0.000 2.555 210 V HA 0.271 4.386 4.120 -0.009 0.000 0.302 210 V C -0.101 176.112 176.094 0.199 0.000 1.038 210 V CA -0.759 61.632 62.300 0.152 0.000 0.887 210 V CB 2.010 33.980 31.823 0.245 0.000 0.991 210 V HN 0.658 nan 8.190 nan 0.000 0.434 211 D N 3.461 123.929 120.400 0.114 0.000 2.351 211 D HA 0.225 4.860 4.640 -0.009 0.000 0.251 211 D C 0.754 177.081 176.300 0.044 0.000 1.137 211 D CA -0.106 53.940 54.000 0.077 0.000 0.879 211 D CB 1.490 42.316 40.800 0.045 0.000 1.181 211 D HN 0.642 nan 8.370 nan 0.000 0.448 212 I N -0.002 120.571 120.570 0.004 0.000 4.018 212 I HA 0.219 4.384 4.170 -0.009 0.000 0.337 212 I C 0.503 176.577 176.117 -0.072 0.000 1.327 212 I CA -0.649 60.595 61.300 -0.094 0.000 1.100 212 I CB 0.103 37.976 38.000 -0.211 0.000 1.025 212 I HN -0.064 nan 8.210 nan 0.000 0.396 213 K N 3.487 123.869 120.400 -0.030 0.000 2.530 213 K HA -0.022 4.293 4.320 -0.009 0.000 0.280 213 K C 0.037 176.604 176.600 -0.055 0.000 1.004 213 K CA 0.577 56.843 56.287 -0.035 0.000 1.071 213 K CB -0.079 32.411 32.500 -0.015 0.000 0.876 213 K HN 0.357 nan 8.250 nan 0.000 0.487 214 N N 0.766 119.422 118.700 -0.073 0.000 2.758 214 N HA -0.167 4.568 4.740 -0.009 0.000 0.248 214 N C -0.390 175.064 175.510 -0.093 0.000 1.076 214 N CA 1.600 54.602 53.050 -0.080 0.000 0.696 214 N CB -1.514 36.940 38.487 -0.056 0.000 0.979 214 N HN 0.862 nan 8.380 nan 0.000 0.550 215 T N -4.703 109.775 114.554 -0.128 0.000 2.831 215 T HA 0.423 4.768 4.350 -0.009 0.000 0.287 215 T C 0.627 175.211 174.700 -0.193 0.000 1.070 215 T CA -0.668 61.349 62.100 -0.138 0.000 1.010 215 T CB 1.680 70.460 68.868 -0.147 0.000 1.264 215 T HN -0.213 nan 8.240 nan 0.000 0.532 216 D N 0.065 120.359 120.400 -0.177 0.000 2.350 216 D HA 0.046 4.681 4.640 -0.009 0.000 0.216 216 D C 1.385 177.493 176.300 -0.320 0.000 0.968 216 D CA 0.701 54.571 54.000 -0.218 0.000 0.894 216 D CB -0.099 40.627 40.800 -0.123 0.000 0.909 216 D HN 0.435 nan 8.370 nan 0.000 0.520 217 L N 0.194 121.258 121.223 -0.264 0.000 2.700 217 L HA 0.133 4.468 4.340 -0.009 0.000 0.234 217 L C 0.473 177.241 176.870 -0.169 0.000 1.156 217 L CA -0.256 54.494 54.840 -0.150 0.000 0.946 217 L CB 0.324 42.305 42.059 -0.130 0.000 1.216 217 L HN -0.238 nan 8.230 nan 0.000 0.493 218 D N 0.030 120.220 120.400 -0.351 0.000 2.339 218 D HA 0.116 4.750 4.640 -0.009 0.000 0.241 218 D C -0.027 176.020 176.300 -0.422 0.000 1.183 218 D CA -0.089 53.769 54.000 -0.236 0.000 0.859 218 D CB 0.698 41.389 40.800 -0.182 0.000 1.067 218 D HN -0.004 nan 8.370 nan 0.000 0.484 219 F N 2.241 122.133 119.950 -0.097 0.000 2.735 219 F HA 0.304 4.826 4.527 -0.009 0.000 0.304 219 F C 1.990 177.734 175.800 -0.092 0.000 1.119 219 F CA -0.475 57.456 58.000 -0.116 0.000 1.280 219 F CB 0.358 39.257 39.000 -0.169 0.000 0.994 219 F HN 0.240 nan 8.300 nan 0.000 0.520 220 R N 0.100 120.626 120.500 0.043 0.000 2.200 220 R HA -0.110 4.225 4.340 -0.009 0.000 0.234 220 R C 0.753 177.055 176.300 0.004 0.000 1.127 220 R CA 1.006 57.119 56.100 0.021 0.000 0.989 220 R CB 0.003 30.305 30.300 0.004 0.000 0.869 220 R HN 0.323 nan 8.270 nan 0.000 0.459 221 Q N 0.694 120.489 119.800 -0.008 0.000 2.331 221 Q HA 0.096 4.431 4.340 -0.009 0.000 0.267 221 Q C -1.086 174.918 176.000 0.007 0.000 1.006 221 Q CA -0.397 55.396 55.803 -0.017 0.000 0.818 221 Q CB 1.870 30.583 28.738 -0.042 0.000 1.276 221 Q HN 0.092 nan 8.270 nan 0.000 0.450 222 E N 3.385 123.593 120.200 0.014 0.000 2.653 222 E HA -0.132 4.212 4.350 -0.009 0.000 0.264 222 E C -0.906 175.722 176.600 0.046 0.000 0.949 222 E CA 0.921 57.346 56.400 0.041 0.000 0.953 222 E CB 0.521 30.226 29.700 0.008 0.000 0.925 222 E HN 0.478 nan 8.360 nan 0.000 0.475 223 K N 3.124 123.596 120.400 0.121 0.000 2.556 223 K HA 0.211 4.526 4.320 -0.009 0.000 0.274 223 K C -1.301 175.386 176.600 0.146 0.000 0.966 223 K CA -0.923 55.416 56.287 0.087 0.000 0.865 223 K CB 1.228 33.692 32.500 -0.060 0.000 1.444 223 K HN 0.443 nan 8.250 nan 0.000 0.433 224 Q N 1.631 121.474 119.800 0.072 0.000 2.293 224 Q HA 0.228 4.563 4.340 -0.009 0.000 0.251 224 Q C 0.785 176.813 176.000 0.048 0.000 0.930 224 Q CA -0.213 55.624 55.803 0.057 0.000 0.893 224 Q CB 1.190 29.947 28.738 0.032 0.000 1.215 224 Q HN 0.716 nan 8.270 nan 0.000 0.425 225 L N 1.694 122.889 121.223 -0.047 0.000 2.127 225 L HA -0.230 4.105 4.340 -0.009 0.000 0.211 225 L C 2.154 178.797 176.870 -0.377 0.000 1.089 225 L CA 1.384 56.037 54.840 -0.311 0.000 0.757 225 L CB -0.491 41.245 42.059 -0.537 0.000 0.899 225 L HN 0.782 nan 8.230 nan 0.000 0.434 226 S N -0.783 114.865 115.700 -0.088 0.000 2.419 226 S HA -0.218 4.247 4.470 -0.009 0.000 0.235 226 S C 1.534 176.159 174.600 0.041 0.000 1.019 226 S CA 1.462 59.703 58.200 0.068 0.000 0.982 226 S CB -0.741 62.524 63.200 0.108 0.000 0.789 226 S HN 0.528 nan 8.310 nan 0.000 0.490 227 N N 2.244 120.931 118.700 -0.021 0.000 2.013 227 N HA -0.120 4.614 4.740 -0.009 0.000 0.195 227 N C 2.166 177.663 175.510 -0.022 0.000 1.051 227 N CA 1.314 54.346 53.050 -0.031 0.000 0.851 227 N CB -0.493 37.936 38.487 -0.096 0.000 1.044 227 N HN 0.562 nan 8.380 nan 0.000 0.422 228 A N 1.195 123.978 122.820 -0.060 0.000 1.908 228 A HA -0.148 4.166 4.320 -0.009 0.000 0.218 228 A C 1.953 179.611 177.584 0.123 0.000 1.181 228 A CA 1.307 53.339 52.037 -0.008 0.000 0.627 228 A CB -1.136 17.880 19.000 0.026 0.000 0.818 228 A HN 0.340 nan 8.150 nan 0.000 0.445 229 F N 0.029 120.010 119.950 0.051 0.000 2.216 229 F HA -0.157 4.365 4.527 -0.009 0.000 0.300 229 F C 1.675 177.535 175.800 0.100 0.000 1.085 229 F CA 0.691 58.733 58.000 0.071 0.000 1.326 229 F CB -0.065 38.981 39.000 0.077 0.000 1.027 229 F HN 0.268 nan 8.300 nan 0.000 0.497 230 N N 0.028 118.878 118.700 0.250 0.000 2.270 230 N HA -0.012 4.723 4.740 -0.009 0.000 0.198 230 N C 0.390 175.966 175.510 0.110 0.000 1.117 230 N CA 0.109 53.257 53.050 0.163 0.000 0.845 230 N CB 0.321 38.880 38.487 0.119 0.000 0.980 230 N HN -0.016 nan 8.380 nan 0.000 0.486 231 S N 1.578 117.344 115.700 0.110 0.000 2.585 231 S HA 0.068 4.533 4.470 -0.009 0.000 0.273 231 S C 1.050 175.696 174.600 0.077 0.000 1.339 231 S CA -0.408 57.832 58.200 0.068 0.000 1.028 231 S CB 0.509 63.736 63.200 0.044 0.000 0.906 231 S HN 0.416 nan 8.310 nan 0.000 0.528 232 N N 3.283 122.013 118.700 0.051 0.000 2.203 232 N HA 0.149 4.884 4.740 -0.009 0.000 0.207 232 N C -0.061 175.478 175.510 0.049 0.000 1.130 232 N CA -0.102 52.979 53.050 0.051 0.000 0.861 232 N CB -0.350 38.160 38.487 0.039 0.000 1.005 232 N HN 0.523 nan 8.380 nan 0.000 0.507 233 M N 1.096 120.723 119.600 0.044 0.000 2.260 233 M HA -0.043 4.432 4.480 -0.009 0.000 0.348 233 M C 1.667 178.011 176.300 0.073 0.000 1.342 233 M CA 0.234 55.559 55.300 0.042 0.000 1.040 233 M CB 0.805 33.416 32.600 0.019 0.000 1.810 233 M HN 0.264 nan 8.290 nan 0.000 0.453 234 E N 2.625 122.870 120.200 0.074 0.000 2.097 234 E HA -0.264 4.080 4.350 -0.009 0.000 0.196 234 E C 1.276 177.951 176.600 0.125 0.000 1.000 234 E CA 1.695 58.148 56.400 0.088 0.000 0.804 234 E CB 0.153 29.899 29.700 0.075 0.000 0.740 234 E HN 0.692 nan 8.360 nan 0.000 0.454 235 Q N 0.125 120.017 119.800 0.153 0.000 2.170 235 Q HA -0.086 4.249 4.340 -0.009 0.000 0.203 235 Q C 2.370 178.521 176.000 0.253 0.000 0.976 235 Q CA 1.006 56.947 55.803 0.230 0.000 0.858 235 Q CB -0.125 28.787 28.738 0.290 0.000 0.907 235 Q HN 0.266 nan 8.270 nan 0.000 0.433 236 V N 0.710 120.732 119.914 0.180 0.000 2.407 236 V HA -0.213 3.902 4.120 -0.009 0.000 0.245 236 V C 2.228 178.444 176.094 0.204 0.000 1.041 236 V CA 1.438 63.863 62.300 0.208 0.000 1.040 236 V CB -0.399 31.527 31.823 0.172 0.000 0.671 236 V HN 0.345 nan 8.190 nan 0.000 0.455 237 Q N -0.654 119.240 119.800 0.157 0.000 2.224 237 Q HA -0.184 4.151 4.340 -0.009 0.000 0.203 237 Q C 2.219 178.298 176.000 0.131 0.000 0.970 237 Q CA 1.371 57.252 55.803 0.131 0.000 0.865 237 Q CB -0.211 28.585 28.738 0.096 0.000 0.922 237 Q HN 0.546 nan 8.270 nan 0.000 0.445 238 L N 0.237 121.548 121.223 0.148 0.000 2.017 238 L HA -0.142 4.193 4.340 -0.009 0.000 0.208 238 L C 1.975 178.929 176.870 0.140 0.000 1.073 238 L CA 1.601 56.521 54.840 0.133 0.000 0.745 238 L CB -0.190 41.953 42.059 0.141 0.000 0.894 238 L HN 0.179 nan 8.230 nan 0.000 0.432 239 V N -4.829 115.200 119.914 0.192 0.000 3.660 239 V HA 0.249 4.364 4.120 -0.009 0.000 0.276 239 V C 0.908 177.133 176.094 0.219 0.000 1.317 239 V CA 0.161 62.577 62.300 0.194 0.000 1.097 239 V CB -0.742 31.204 31.823 0.206 0.000 0.863 239 V HN 0.527 nan 8.190 nan 0.000 0.438 240 K N 0.739 121.273 120.400 0.223 0.000 3.181 240 K HA -0.059 4.256 4.320 -0.009 0.000 0.269 240 K C 0.480 177.296 176.600 0.359 0.000 1.097 240 K CA 0.404 56.844 56.287 0.256 0.000 0.783 240 K CB -1.863 30.767 32.500 0.216 0.000 1.267 240 K HN 1.250 nan 8.250 nan 0.000 0.484 241 G N -0.435 108.551 108.800 0.311 0.000 2.439 241 G HA2 0.262 4.217 3.960 -0.009 0.000 0.186 241 G HA3 0.262 4.217 3.960 -0.009 0.000 0.186 241 G C -1.494 173.611 174.900 0.343 0.000 1.260 241 G CA -0.651 44.608 45.100 0.264 0.000 1.020 241 G HN 0.088 nan 8.290 nan 0.000 0.470 242 I N 0.795 121.556 120.570 0.318 0.000 2.569 242 I HA 0.639 4.804 4.170 -0.009 0.000 0.296 242 I C -1.254 175.125 176.117 0.437 0.000 1.028 242 I CA -0.482 61.077 61.300 0.432 0.000 1.082 242 I CB 2.359 40.558 38.000 0.332 0.000 1.264 242 I HN 0.412 nan 8.210 nan 0.000 0.429 243 D N 3.996 124.731 120.400 0.558 0.000 3.250 243 D HA 0.299 4.933 4.640 -0.009 0.000 0.252 243 D C -1.226 174.987 176.300 -0.146 0.000 1.342 243 D CA -0.357 53.799 54.000 0.260 0.000 0.807 243 D CB 0.251 41.182 40.800 0.218 0.000 1.449 243 D HN 0.550 nan 8.370 nan 0.000 0.610 244 H N -0.576 118.623 119.070 0.214 0.000 3.046 244 H HA 0.521 5.072 4.556 -0.008 0.000 0.361 244 H C -2.542 172.852 175.328 0.110 0.000 1.235 244 H CA -1.403 54.700 56.048 0.092 0.000 1.146 244 H CB 2.107 31.920 29.762 0.085 0.000 1.859 244 H HN -0.058 nan 8.280 nan 0.000 0.548 245 P HA 0.195 nan 4.420 nan 0.000 0.287 245 P C -1.044 176.264 177.300 0.013 0.000 1.281 245 P CA -0.171 62.987 63.100 0.096 0.000 0.781 245 P CB 0.397 32.104 31.700 0.012 0.000 0.903 246 F N 2.305 122.358 119.950 0.173 0.000 2.458 246 F HA 0.384 4.906 4.527 -0.008 0.000 0.336 246 F C 0.459 176.334 175.800 0.126 0.000 1.114 246 F CA -0.726 57.387 58.000 0.188 0.000 0.987 246 F CB 1.128 40.224 39.000 0.159 0.000 1.130 246 F HN -0.003 nan 8.300 nan 0.000 0.458 247 L N 4.967 126.337 121.223 0.245 0.000 2.265 247 L HA 0.364 4.699 4.340 -0.009 0.000 0.288 247 L C -0.350 176.613 176.870 0.155 0.000 1.058 247 L CA -0.596 54.340 54.840 0.160 0.000 0.809 247 L CB 0.507 42.628 42.059 0.103 0.000 1.179 247 L HN 0.443 nan 8.230 nan 0.000 0.429 248 L N 3.257 124.552 121.223 0.120 0.000 2.453 248 L HA 0.039 4.374 4.340 -0.009 0.000 0.272 248 L C 1.037 177.948 176.870 0.068 0.000 1.182 248 L CA -0.262 54.631 54.840 0.088 0.000 0.858 248 L CB 0.515 42.609 42.059 0.059 0.000 1.120 248 L HN 0.614 nan 8.230 nan 0.000 0.474 249 D N 1.216 121.651 120.400 0.058 0.000 2.144 249 D HA -0.074 4.561 4.640 -0.009 0.000 0.200 249 D C 0.367 176.687 176.300 0.032 0.000 0.978 249 D CA 1.446 55.473 54.000 0.045 0.000 0.833 249 D CB 0.230 41.053 40.800 0.038 0.000 0.961 249 D HN 0.568 nan 8.370 nan 0.000 0.470 250 Q N 0.149 119.965 119.800 0.026 0.000 2.321 250 Q HA 0.472 4.807 4.340 -0.009 0.000 0.270 250 Q C -0.647 175.366 176.000 0.022 0.000 1.032 250 Q CA -0.395 55.421 55.803 0.022 0.000 0.784 250 Q CB 2.907 31.655 28.738 0.017 0.000 1.264 250 Q HN 0.003 nan 8.270 nan 0.000 0.448 251 L N 1.323 122.559 121.223 0.023 0.000 2.379 251 L HA 0.892 5.227 4.340 -0.009 0.000 0.269 251 L C 0.448 177.333 176.870 0.025 0.000 1.084 251 L CA -0.537 54.317 54.840 0.024 0.000 0.802 251 L CB 1.364 43.436 42.059 0.022 0.000 1.175 251 L HN 0.883 nan 8.230 nan 0.000 0.448 252 G N 1.052 109.869 108.800 0.029 0.000 2.435 252 G HA2 -0.018 3.936 3.960 -0.009 0.000 0.603 252 G HA3 -0.018 3.936 3.960 -0.009 0.000 0.603 252 G C -0.483 174.451 174.900 0.058 0.000 1.496 252 G CA -0.807 44.313 45.100 0.034 0.000 0.896 252 G HN 0.435 nan 8.290 nan 0.000 0.657 253 L N 0.980 122.237 121.223 0.056 0.000 2.291 253 L HA 0.129 4.464 4.340 -0.009 0.000 0.214 253 L C 2.448 179.398 176.870 0.135 0.000 1.120 253 L CA 2.681 57.572 54.840 0.084 0.000 0.799 253 L CB -0.272 41.802 42.059 0.026 0.000 0.925 253 L HN 0.744 nan 8.230 nan 0.000 0.446 254 D N -1.432 119.026 120.400 0.096 0.000 2.317 254 D HA -0.121 4.514 4.640 -0.009 0.000 0.211 254 D C 1.035 177.479 176.300 0.240 0.000 0.966 254 D CA 0.416 54.474 54.000 0.096 0.000 0.876 254 D CB -0.312 40.512 40.800 0.039 0.000 0.927 254 D HN 0.152 nan 8.370 nan 0.000 0.519 255 K N 1.331 121.866 120.400 0.225 0.000 2.234 255 K HA 0.052 4.367 4.320 -0.009 0.000 0.282 255 K C -0.306 176.328 176.600 0.057 0.000 1.039 255 K CA -0.378 56.003 56.287 0.156 0.000 0.928 255 K CB 1.057 33.590 32.500 0.055 0.000 1.039 255 K HN 0.072 nan 8.250 nan 0.000 0.470 256 E N 4.265 124.391 120.200 -0.124 0.000 2.217 256 E HA -0.036 4.309 4.350 -0.009 0.000 0.279 256 E C 0.222 176.578 176.600 -0.408 0.000 1.068 256 E CA -0.096 55.895 56.400 -0.681 0.000 0.882 256 E CB 0.784 30.174 29.700 -0.517 0.000 1.039 256 E HN 0.497 nan 8.360 nan 0.000 0.418 257 Q N 2.412 121.941 119.800 -0.453 0.000 2.302 257 Q HA 0.187 4.522 4.340 -0.009 0.000 0.202 257 Q C 0.042 175.902 176.000 -0.234 0.000 0.936 257 Q CA 0.647 56.300 55.803 -0.250 0.000 0.886 257 Q CB 0.979 29.614 28.738 -0.171 0.000 0.986 257 Q HN 0.543 nan 8.270 nan 0.000 0.487 258 A N 0.551 123.165 122.820 -0.343 0.000 2.612 258 A HA 0.733 5.048 4.320 -0.009 0.000 0.293 258 A C -1.357 175.993 177.584 -0.389 0.000 1.075 258 A CA -0.682 51.163 52.037 -0.320 0.000 0.680 258 A CB 1.859 20.651 19.000 -0.346 0.000 1.279 258 A HN 0.073 nan 8.150 nan 0.000 0.411 259 R N 0.789 121.103 120.500 -0.310 0.000 2.515 259 R HA 0.560 4.895 4.340 -0.009 0.000 0.278 259 R C -2.446 173.736 176.300 -0.196 0.000 1.107 259 R CA -0.615 55.327 56.100 -0.264 0.000 0.945 259 R CB 1.445 31.636 30.300 -0.182 0.000 1.219 259 R HN 0.754 nan 8.270 nan 0.000 0.434 260 L N 3.243 124.345 121.223 -0.201 0.000 2.305 260 L HA 0.577 4.912 4.340 -0.009 0.000 0.284 260 L C -1.211 175.626 176.870 -0.055 0.000 1.013 260 L CA 0.218 55.017 54.840 -0.068 0.000 0.819 260 L CB 2.128 44.166 42.059 -0.036 0.000 1.227 260 L HN 0.651 nan 8.230 nan 0.000 0.417 261 T N 5.542 120.085 114.554 -0.019 0.000 2.893 261 T HA 0.686 5.031 4.350 -0.009 0.000 0.293 261 T C -1.560 173.068 174.700 -0.119 0.000 1.027 261 T CA -0.379 61.684 62.100 -0.062 0.000 0.988 261 T CB 1.657 70.492 68.868 -0.055 0.000 1.043 261 T HN 0.437 nan 8.240 nan 0.000 0.461 262 L N 3.801 124.914 121.223 -0.184 0.000 2.555 262 L HA 0.425 4.760 4.340 -0.009 0.000 0.264 262 L C -0.264 176.513 176.870 -0.156 0.000 0.972 262 L CA 0.179 54.859 54.840 -0.266 0.000 0.876 262 L CB 0.479 42.230 42.059 -0.514 0.000 1.216 262 L HN 0.710 nan 8.230 nan 0.000 0.415 263 D N 1.742 122.077 120.400 -0.108 0.000 3.845 263 D HA -0.294 4.341 4.640 -0.009 0.000 0.144 263 D C 0.317 176.581 176.300 -0.059 0.000 0.889 263 D CA 1.684 55.641 54.000 -0.072 0.000 1.096 263 D CB -0.185 40.574 40.800 -0.068 0.000 0.515 263 D HN 0.650 nan 8.370 nan 0.000 0.525 264 D N 0.673 121.041 120.400 -0.052 0.000 2.347 264 D HA 0.027 4.662 4.640 -0.009 0.000 0.213 264 D C 0.135 176.414 176.300 -0.035 0.000 0.985 264 D CA 0.834 54.811 54.000 -0.037 0.000 0.879 264 D CB 0.156 40.937 40.800 -0.032 0.000 0.919 264 D HN 0.148 nan 8.370 nan 0.000 0.526 265 T N 0.280 114.801 114.554 -0.056 0.000 2.749 265 T HA 0.350 4.695 4.350 -0.009 0.000 0.287 265 T C 0.065 174.729 174.700 -0.060 0.000 0.970 265 T CA -0.542 61.522 62.100 -0.059 0.000 0.980 265 T CB 1.734 70.550 68.868 -0.086 0.000 0.924 265 T HN -0.077 nan 8.240 nan 0.000 0.456 266 S N 3.535 119.224 115.700 -0.018 0.000 2.548 266 S HA 0.765 5.230 4.470 -0.009 0.000 0.286 266 S C -1.108 173.508 174.600 0.026 0.000 1.098 266 S CA -0.945 57.249 58.200 -0.011 0.000 0.930 266 S CB 1.099 64.293 63.200 -0.011 0.000 1.070 266 S HN 0.425 nan 8.310 nan 0.000 0.480 267 I N 2.875 123.411 120.570 -0.058 0.000 2.418 267 I HA 0.416 4.581 4.170 -0.009 0.000 0.287 267 I C -0.044 176.013 176.117 -0.101 0.000 1.008 267 I CA -0.394 60.857 61.300 -0.082 0.000 1.104 267 I CB 1.287 39.074 38.000 -0.356 0.000 1.264 267 I HN 0.696 nan 8.210 nan 0.000 0.438 268 S N 5.011 120.747 115.700 0.059 0.000 2.525 268 S HA 0.658 5.123 4.470 -0.009 0.000 0.290 268 S C -0.078 174.418 174.600 -0.174 0.000 1.152 268 S CA -0.560 57.589 58.200 -0.085 0.000 1.072 268 S CB 2.229 65.487 63.200 0.097 0.000 1.027 268 S HN 0.317 nan 8.310 nan 0.000 0.500 269 V N 3.963 123.586 119.914 -0.485 0.000 2.417 269 V HA 0.551 4.666 4.120 -0.009 0.000 0.291 269 V C -1.106 174.599 176.094 -0.649 0.000 1.024 269 V CA -0.499 61.505 62.300 -0.494 0.000 0.861 269 V CB 0.636 32.142 31.823 -0.528 0.000 0.985 269 V HN 0.754 nan 8.190 nan 0.000 0.436 270 F N 2.308 122.106 119.950 -0.253 0.000 2.532 270 F HA 0.794 5.316 4.527 -0.009 0.000 0.321 270 F C 0.286 175.975 175.800 -0.184 0.000 1.089 270 F CA -0.427 57.474 58.000 -0.166 0.000 0.926 270 F CB 2.455 41.388 39.000 -0.112 0.000 1.168 270 F HN 0.474 nan 8.300 nan 0.000 0.459 271 T N 0.063 114.650 114.554 0.055 0.000 2.840 271 T HA 0.263 4.608 4.350 -0.009 0.000 0.317 271 T C -0.815 173.904 174.700 0.031 0.000 1.401 271 T CA -0.671 61.436 62.100 0.012 0.000 1.028 271 T CB 1.259 70.109 68.868 -0.031 0.000 1.317 271 T HN 0.670 nan 8.240 nan 0.000 0.495 272 D N 1.099 121.514 120.400 0.025 0.000 2.363 272 D HA 0.154 4.789 4.640 -0.009 0.000 0.214 272 D C 0.385 176.690 176.300 0.009 0.000 1.093 272 D CA -0.047 53.964 54.000 0.018 0.000 0.837 272 D CB 0.291 41.099 40.800 0.013 0.000 0.948 272 D HN 0.292 nan 8.370 nan 0.000 0.507 273 Q N 0.827 120.634 119.800 0.011 0.000 2.260 273 Q HA 0.246 4.581 4.340 -0.009 0.000 0.238 273 Q C -1.659 174.356 176.000 0.025 0.000 0.948 273 Q CA -1.640 54.171 55.803 0.013 0.000 0.895 273 Q CB 1.281 30.026 28.738 0.011 0.000 1.218 273 Q HN 0.057 nan 8.270 nan 0.000 0.470 274 P HA -0.014 nan 4.420 nan 0.000 0.239 274 P C 0.075 177.410 177.300 0.059 0.000 1.188 274 P CA 0.611 63.735 63.100 0.040 0.000 0.794 274 P CB 0.642 32.364 31.700 0.037 0.000 0.937 275 S N -0.699 115.039 115.700 0.064 0.000 2.618 275 S HA 0.678 5.143 4.470 -0.009 0.000 0.277 275 S C -1.170 173.499 174.600 0.114 0.000 1.138 275 S CA -0.840 57.418 58.200 0.098 0.000 0.844 275 S CB 1.463 64.718 63.200 0.091 0.000 1.127 275 S HN -0.123 nan 8.310 nan 0.000 0.474 276 I N 1.935 122.610 120.570 0.174 0.000 2.468 276 I HA 0.371 4.536 4.170 -0.009 0.000 0.285 276 I C -1.040 175.227 176.117 0.249 0.000 1.039 276 I CA -1.006 60.410 61.300 0.193 0.000 1.074 276 I CB 2.146 40.272 38.000 0.210 0.000 1.228 276 I HN 0.449 nan 8.210 nan 0.000 0.436 277 V N 7.265 127.284 119.914 0.174 0.000 2.461 277 V HA 0.372 4.487 4.120 -0.009 0.000 0.275 277 V C 0.196 176.374 176.094 0.140 0.000 1.047 277 V CA -0.118 62.288 62.300 0.176 0.000 0.955 277 V CB 1.492 33.366 31.823 0.086 0.000 0.988 277 V HN 0.457 nan 8.190 nan 0.000 0.471 278 I N 5.898 126.598 120.570 0.217 0.000 2.389 278 I HA 0.422 4.587 4.170 -0.009 0.000 0.288 278 I C -0.983 175.229 176.117 0.157 0.000 0.999 278 I CA -0.389 60.931 61.300 0.034 0.000 1.129 278 I CB 1.533 39.486 38.000 -0.079 0.000 1.288 278 I HN 0.538 nan 8.210 nan 0.000 0.444 279 F N 5.665 125.541 119.950 -0.123 0.000 2.507 279 F HA 0.364 4.886 4.527 -0.008 0.000 0.328 279 F C 0.600 176.365 175.800 -0.059 0.000 1.136 279 F CA -0.914 57.054 58.000 -0.053 0.000 0.930 279 F CB 1.712 40.684 39.000 -0.048 0.000 1.166 279 F HN 0.418 nan 8.300 nan 0.000 0.436 280 T N 3.332 117.550 114.554 -0.560 0.000 3.268 280 T HA 0.487 4.832 4.350 -0.009 0.000 0.244 280 T C 0.723 174.947 174.700 -0.793 0.000 0.915 280 T CA -0.006 61.782 62.100 -0.521 0.000 0.935 280 T CB -0.614 68.147 68.868 -0.179 0.000 1.110 280 T HN 1.634 nan 8.240 nan 0.000 0.573 281 A N 1.711 123.686 122.820 -1.409 0.000 2.511 281 A HA -0.182 4.133 4.320 -0.009 0.000 0.297 281 A C 0.720 177.641 177.584 -1.105 0.000 1.476 281 A CA 0.297 51.555 52.037 -1.298 0.000 0.757 281 A CB -2.282 16.437 19.000 -0.468 0.000 1.072 281 A HN 0.718 nan 8.150 nan 0.000 0.413 282 N N 0.285 118.372 118.700 -1.022 0.000 3.115 282 N HA 0.223 4.958 4.740 -0.009 0.000 0.305 282 N C 0.236 175.669 175.510 -0.128 0.000 1.305 282 N CA 0.276 53.038 53.050 -0.481 0.000 1.154 282 N CB -0.587 37.870 38.487 -0.050 0.000 1.454 282 N HN 0.682 nan 8.380 nan 0.000 0.551 283 F N -0.069 119.974 119.950 0.155 0.000 2.804 283 F HA 0.153 4.675 4.527 -0.009 0.000 0.303 283 F C 2.034 177.947 175.800 0.188 0.000 1.154 283 F CA -0.175 57.944 58.000 0.199 0.000 1.401 283 F CB -0.134 38.950 39.000 0.140 0.000 1.106 283 F HN 0.259 nan 8.300 nan 0.000 0.568 284 G N 1.003 110.062 108.800 0.433 0.000 2.583 284 G HA2 -0.368 3.587 3.960 -0.009 0.000 0.292 284 G HA3 -0.368 3.587 3.960 -0.009 0.000 0.292 284 G C 0.397 175.354 174.900 0.094 0.000 1.203 284 G CA 0.556 45.703 45.100 0.078 0.000 0.987 284 G HN 0.269 nan 8.290 nan 0.000 0.554 285 D N 0.743 121.173 120.400 0.050 0.000 2.325 285 D HA 0.233 4.868 4.640 -0.009 0.000 0.225 285 D C 2.278 178.613 176.300 0.059 0.000 1.096 285 D CA 0.341 54.365 54.000 0.040 0.000 0.844 285 D CB 0.271 41.078 40.800 0.011 0.000 0.925 285 D HN 0.391 nan 8.370 nan 0.000 0.513 286 L N 1.063 122.346 121.223 0.099 0.000 2.021 286 L HA -0.142 4.193 4.340 -0.009 0.000 0.215 286 L C 1.529 178.416 176.870 0.028 0.000 1.074 286 L CA 2.382 57.259 54.840 0.063 0.000 0.760 286 L CB -0.653 41.449 42.059 0.072 0.000 0.889 286 L HN 0.239 nan 8.230 nan 0.000 0.433 287 G N -0.785 108.046 108.800 0.052 0.000 2.221 287 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.265 287 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.265 287 G C 0.460 175.375 174.900 0.024 0.000 1.041 287 G CA 0.456 45.581 45.100 0.041 0.000 0.807 287 G HN 0.630 nan 8.290 nan 0.000 0.502 288 T N 0.402 114.963 114.554 0.011 0.000 2.946 288 T HA 0.267 4.612 4.350 -0.009 0.000 0.312 288 T C 1.032 175.759 174.700 0.046 0.000 1.066 288 T CA 0.268 62.356 62.100 -0.020 0.000 1.138 288 T CB 0.774 69.629 68.868 -0.022 0.000 1.014 288 T HN 0.340 nan 8.240 nan 0.000 0.544 289 L N 3.707 124.884 121.223 -0.077 0.000 2.265 289 L HA 0.354 4.689 4.340 -0.009 0.000 0.288 289 L C -0.830 175.973 176.870 -0.112 0.000 1.058 289 L CA -0.535 54.282 54.840 -0.040 0.000 0.809 289 L CB 0.347 42.353 42.059 -0.088 0.000 1.179 289 L HN 0.680 nan 8.230 nan 0.000 0.429 290 Y N 2.941 123.234 120.300 -0.011 0.000 2.376 290 Y HA 0.312 4.856 4.550 -0.009 0.000 0.326 290 Y C 0.122 175.941 175.900 -0.135 0.000 0.970 290 Y CA -0.758 57.247 58.100 -0.158 0.000 1.248 290 Y CB 0.533 38.824 38.460 -0.281 0.000 1.117 290 Y HN 0.511 nan 8.280 nan 0.000 0.476 291 H N 2.541 121.705 119.070 0.156 0.000 2.826 291 H HA -0.178 4.373 4.556 -0.008 0.000 0.306 291 H C 0.421 175.801 175.328 0.088 0.000 1.235 291 H CA 0.877 56.990 56.048 0.108 0.000 1.150 291 H CB -1.193 28.639 29.762 0.117 0.000 1.409 291 H HN 0.832 nan 8.280 nan 0.000 0.420 292 E N -2.305 117.973 120.200 0.129 0.000 3.916 292 E HA -0.199 4.146 4.350 -0.009 0.000 0.331 292 E C 0.142 176.796 176.600 0.089 0.000 0.729 292 E CA 1.446 57.896 56.400 0.084 0.000 1.222 292 E CB -0.931 28.817 29.700 0.079 0.000 1.633 292 E HN 0.683 nan 8.360 nan 0.000 0.437 293 K N 1.194 121.672 120.400 0.128 0.000 2.234 293 K HA 0.305 4.620 4.320 -0.009 0.000 0.277 293 K C 0.238 176.908 176.600 0.117 0.000 1.038 293 K CA -0.433 55.924 56.287 0.117 0.000 0.888 293 K CB 1.338 33.917 32.500 0.133 0.000 1.091 293 K HN -0.083 nan 8.250 nan 0.000 0.467 294 K N 3.008 123.457 120.400 0.082 0.000 2.412 294 K HA -0.062 4.253 4.320 -0.009 0.000 0.284 294 K C -0.190 176.465 176.600 0.092 0.000 1.046 294 K CA -0.008 56.325 56.287 0.077 0.000 0.999 294 K CB 0.511 33.040 32.500 0.048 0.000 0.941 294 K HN 0.465 nan 8.250 nan 0.000 0.474 295 Q N 3.411 123.287 119.800 0.127 0.000 2.337 295 Q HA 0.133 4.468 4.340 -0.009 0.000 0.270 295 Q C -0.504 175.547 176.000 0.085 0.000 1.002 295 Q CA -0.637 55.228 55.803 0.103 0.000 0.888 295 Q CB 0.891 29.713 28.738 0.141 0.000 1.222 295 Q HN 0.517 nan 8.270 nan 0.000 0.400 296 V N 1.500 121.449 119.914 0.059 0.000 2.713 296 V HA 0.325 4.440 4.120 -0.009 0.000 0.307 296 V C -0.259 175.870 176.094 0.060 0.000 1.052 296 V CA -0.900 61.436 62.300 0.060 0.000 0.967 296 V CB 1.292 33.138 31.823 0.038 0.000 1.019 296 V HN 0.951 nan 8.190 nan 0.000 0.459 297 H N 2.944 121.968 119.070 -0.077 0.000 3.094 297 H HA 0.131 4.682 4.556 -0.009 0.000 0.320 297 H C 0.768 175.939 175.328 -0.262 0.000 1.000 297 H CA 1.909 57.829 56.048 -0.213 0.000 1.413 297 H CB -0.501 29.046 29.762 -0.359 0.000 1.405 297 H HN 1.045 nan 8.280 nan 0.000 0.586 298 H N 0.410 119.093 119.070 -0.645 0.000 3.237 298 H HA -0.157 4.394 4.556 -0.009 0.000 0.231 298 H C 1.387 176.565 175.328 -0.249 0.000 1.148 298 H CA 0.164 55.888 56.048 -0.540 0.000 1.155 298 H CB -1.365 27.988 29.762 -0.682 0.000 1.210 298 H HN 0.818 nan 8.280 nan 0.000 0.317 299 G N 0.702 109.454 108.800 -0.079 0.000 3.234 299 G HA2 0.422 4.377 3.960 -0.009 0.000 0.221 299 G HA3 0.422 4.377 3.960 -0.009 0.000 0.221 299 G C 0.694 175.521 174.900 -0.122 0.000 1.229 299 G CA 0.635 45.693 45.100 -0.071 0.000 0.909 299 G HN 0.661 nan 8.290 nan 0.000 0.510 300 G N -0.955 107.774 108.800 -0.118 0.000 2.466 300 G HA2 0.470 4.424 3.960 -0.009 0.000 0.291 300 G HA3 0.470 4.424 3.960 -0.009 0.000 0.291 300 G C -1.936 172.956 174.900 -0.013 0.000 1.460 300 G CA -0.693 44.379 45.100 -0.048 0.000 0.791 300 G HN 0.522 nan 8.290 nan 0.000 0.505 301 I N 0.569 121.187 120.570 0.079 0.000 2.722 301 I HA 0.688 4.853 4.170 -0.009 0.000 0.292 301 I C 0.059 176.103 176.117 -0.121 0.000 1.267 301 I CA -0.524 60.718 61.300 -0.096 0.000 1.036 301 I CB 2.395 40.254 38.000 -0.236 0.000 1.281 301 I HN 0.921 nan 8.210 nan 0.000 0.423 302 T N 2.559 116.917 114.554 -0.328 0.000 2.948 302 T HA 0.638 4.983 4.350 -0.009 0.000 0.285 302 T C -0.725 173.650 174.700 -0.543 0.000 1.019 302 T CA -0.397 61.479 62.100 -0.373 0.000 1.013 302 T CB 1.427 69.976 68.868 -0.532 0.000 1.117 302 T HN 0.338 nan 8.240 nan 0.000 0.533 303 F N 0.267 120.273 119.950 0.093 0.000 2.769 303 F HA 0.334 4.856 4.527 -0.008 0.000 0.358 303 F C 0.108 175.994 175.800 0.142 0.000 1.285 303 F CA -0.812 57.283 58.000 0.160 0.000 1.199 303 F CB 1.073 40.261 39.000 0.315 0.000 1.558 303 F HN 0.602 nan 8.300 nan 0.000 0.583 304 E N 1.830 122.106 120.200 0.125 0.000 1.941 304 E HA 0.231 4.575 4.350 -0.009 0.000 0.275 304 E C -0.628 176.035 176.600 0.105 0.000 1.113 304 E CA -0.360 56.082 56.400 0.071 0.000 0.878 304 E CB 0.482 30.155 29.700 -0.046 0.000 1.070 304 E HN 0.379 nan 8.360 nan 0.000 0.399 305 C N 4.135 123.507 119.300 0.120 0.000 2.499 305 C HA 0.284 4.739 4.460 -0.009 0.000 0.386 305 C C 0.404 175.406 174.990 0.019 0.000 1.293 305 C CA -0.294 58.768 59.018 0.073 0.000 1.884 305 C CB -1.171 26.598 27.740 0.047 0.000 2.509 305 C HN 0.835 nan 8.230 nan 0.000 0.566 306 Q N 1.245 121.056 119.800 0.018 0.000 2.944 306 Q HA 0.456 4.791 4.340 -0.009 0.000 0.328 306 Q C -1.895 174.114 176.000 0.015 0.000 0.810 306 Q CA -0.876 54.920 55.803 -0.011 0.000 0.847 306 Q CB 0.620 29.337 28.738 -0.035 0.000 1.408 306 Q HN 0.259 nan 8.270 nan 0.000 0.484 307 V N 1.928 121.850 119.914 0.013 0.000 2.530 307 V HA 0.241 4.356 4.120 -0.009 0.000 0.282 307 V C 0.398 176.502 176.094 0.016 0.000 1.048 307 V CA 0.155 62.469 62.300 0.024 0.000 0.997 307 V CB 1.306 33.149 31.823 0.033 0.000 0.987 307 V HN 0.718 nan 8.190 nan 0.000 0.477 308 S N 7.177 122.890 115.700 0.021 0.000 2.558 308 S HA 0.100 4.565 4.470 -0.009 0.000 0.291 308 S C -2.020 172.576 174.600 -0.005 0.000 1.306 308 S CA -0.706 57.501 58.200 0.012 0.000 1.056 308 S CB 0.434 63.639 63.200 0.009 0.000 0.836 308 S HN 0.627 nan 8.310 nan 0.000 0.504 309 P HA 0.322 nan 4.420 nan 0.000 0.272 309 P C 0.833 178.109 177.300 -0.040 0.000 1.240 309 P CA 0.543 63.624 63.100 -0.032 0.000 0.791 309 P CB 0.199 31.868 31.700 -0.052 0.000 0.978 310 G N 0.344 109.121 108.800 -0.039 0.000 2.175 310 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.244 310 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.244 310 G C 1.075 175.959 174.900 -0.027 0.000 0.982 310 G CA 0.490 45.565 45.100 -0.041 0.000 0.641 310 G HN 0.630 nan 8.290 nan 0.000 0.527 311 S N -0.063 115.628 115.700 -0.015 0.000 2.500 311 S HA 0.004 4.469 4.470 -0.009 0.000 0.239 311 S C 1.664 176.263 174.600 -0.002 0.000 0.989 311 S CA 1.764 59.962 58.200 -0.005 0.000 0.951 311 S CB -0.058 63.146 63.200 0.006 0.000 0.759 311 S HN 0.494 nan 8.310 nan 0.000 0.523 312 E N 0.982 121.179 120.200 -0.005 0.000 2.204 312 E HA -0.017 4.328 4.350 -0.009 0.000 0.194 312 E C 1.934 178.530 176.600 -0.006 0.000 0.989 312 E CA 1.022 57.421 56.400 -0.002 0.000 0.824 312 E CB -0.129 29.568 29.700 -0.005 0.000 0.756 312 E HN 0.547 nan 8.360 nan 0.000 0.477 313 Q N -0.912 118.879 119.800 -0.014 0.000 2.353 313 Q HA 0.326 4.661 4.340 -0.009 0.000 0.240 313 Q C -0.057 175.934 176.000 -0.016 0.000 0.868 313 Q CA 0.366 56.159 55.803 -0.016 0.000 0.944 313 Q CB 1.148 29.872 28.738 -0.024 0.000 1.104 313 Q HN 0.164 nan 8.270 nan 0.000 0.531 314 I N 1.491 122.052 120.570 -0.016 0.000 2.698 314 I HA 0.224 4.388 4.170 -0.009 0.000 0.276 314 I C -1.956 174.157 176.117 -0.007 0.000 1.166 314 I CA -1.769 59.522 61.300 -0.015 0.000 1.101 314 I CB 1.710 39.696 38.000 -0.025 0.000 1.305 314 I HN -0.115 nan 8.210 nan 0.000 0.526 315 P HA -0.195 nan 4.420 nan 0.000 0.217 315 P C 1.043 178.348 177.300 0.008 0.000 1.148 315 P CA 1.475 64.579 63.100 0.006 0.000 0.834 315 P CB 0.300 32.005 31.700 0.007 0.000 0.783 316 E N -0.163 120.040 120.200 0.005 0.000 2.160 316 E HA -0.137 4.208 4.350 -0.009 0.000 0.195 316 E C 2.003 178.610 176.600 0.011 0.000 0.991 316 E CA 0.794 57.199 56.400 0.008 0.000 0.810 316 E CB -1.123 28.581 29.700 0.007 0.000 0.742 316 E HN 0.277 nan 8.360 nan 0.000 0.466 317 L N -0.421 120.806 121.223 0.007 0.000 2.265 317 L HA -0.022 4.313 4.340 -0.009 0.000 0.215 317 L C 1.211 178.091 176.870 0.017 0.000 1.117 317 L CA 0.821 55.666 54.840 0.010 0.000 0.782 317 L CB -0.643 41.417 42.059 0.001 0.000 0.914 317 L HN 0.312 nan 8.230 nan 0.000 0.441 318 G N -0.629 108.182 108.800 0.019 0.000 2.346 318 G HA2 0.038 3.993 3.960 -0.009 0.000 0.294 318 G HA3 0.038 3.993 3.960 -0.009 0.000 0.294 318 G C -2.112 172.805 174.900 0.029 0.000 1.294 318 G CA -0.417 44.699 45.100 0.026 0.000 0.962 318 G HN 0.049 nan 8.290 nan 0.000 0.508 319 D N -0.852 119.571 120.400 0.039 0.000 2.855 319 D HA 0.520 5.155 4.640 -0.009 0.000 0.241 319 D C 1.095 177.432 176.300 0.063 0.000 1.277 319 D CA -0.357 53.669 54.000 0.044 0.000 0.918 319 D CB 1.081 41.906 40.800 0.042 0.000 1.462 319 D HN 0.960 nan 8.370 nan 0.000 0.559 320 I N 1.270 121.877 120.570 0.062 0.000 3.855 320 I HA 0.259 4.424 4.170 -0.009 0.000 0.327 320 I C 0.427 176.604 176.117 0.099 0.000 1.359 320 I CA -0.567 60.782 61.300 0.083 0.000 1.142 320 I CB -0.224 37.810 38.000 0.057 0.000 1.041 320 I HN 0.227 nan 8.210 nan 0.000 0.403 321 S N 1.922 117.672 115.700 0.083 0.000 2.579 321 S HA 0.429 4.894 4.470 -0.009 0.000 0.275 321 S C -0.554 174.106 174.600 0.100 0.000 1.345 321 S CA -0.562 57.684 58.200 0.077 0.000 1.031 321 S CB 1.795 65.026 63.200 0.052 0.000 0.892 321 S HN 0.392 nan 8.310 nan 0.000 0.529 322 L N 2.472 123.743 121.223 0.081 0.000 2.372 322 L HA 0.526 4.861 4.340 -0.009 0.000 0.273 322 L C -0.721 176.169 176.870 0.034 0.000 0.989 322 L CA -0.455 54.431 54.840 0.078 0.000 0.841 322 L CB 1.430 43.528 42.059 0.065 0.000 1.225 322 L HN 0.676 nan 8.230 nan 0.000 0.414 323 K N 3.604 124.025 120.400 0.035 0.000 2.237 323 K HA 0.535 4.850 4.320 -0.009 0.000 0.270 323 K C 0.040 176.643 176.600 0.005 0.000 1.015 323 K CA -0.233 56.065 56.287 0.018 0.000 0.949 323 K CB 1.089 33.603 32.500 0.023 0.000 0.976 323 K HN 0.769 nan 8.250 nan 0.000 0.472 324 A N 0.942 123.761 122.820 -0.002 0.000 2.584 324 A HA 0.304 4.618 4.320 -0.009 0.000 0.239 324 A C 1.352 178.932 177.584 -0.005 0.000 1.043 324 A CA 1.144 53.175 52.037 -0.010 0.000 0.756 324 A CB -0.824 18.172 19.000 -0.007 0.000 0.963 324 A HN 0.942 nan 8.150 nan 0.000 0.511 325 G N 1.275 110.068 108.800 -0.012 0.000 2.234 325 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.260 325 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.260 325 G C 0.173 175.074 174.900 0.002 0.000 0.987 325 G CA 0.515 45.611 45.100 -0.006 0.000 0.625 325 G HN 0.865 nan 8.290 nan 0.000 0.532 326 E N 0.670 120.875 120.200 0.008 0.000 2.331 326 E HA 0.330 4.675 4.350 -0.009 0.000 0.272 326 E C 0.185 176.803 176.600 0.031 0.000 1.036 326 E CA -0.368 56.046 56.400 0.023 0.000 0.864 326 E CB 1.154 30.876 29.700 0.036 0.000 1.035 326 E HN 0.355 nan 8.360 nan 0.000 0.408 327 K N 3.550 123.974 120.400 0.040 0.000 2.248 327 K HA 0.082 4.397 4.320 -0.009 0.000 0.281 327 K C -1.053 175.607 176.600 0.099 0.000 1.054 327 K CA -0.367 55.953 56.287 0.055 0.000 0.903 327 K CB 0.431 32.958 32.500 0.045 0.000 1.077 327 K HN 0.424 nan 8.250 nan 0.000 0.474 328 Y N 3.547 123.840 120.300 -0.011 0.000 2.299 328 Y HA 0.177 4.722 4.550 -0.008 0.000 0.326 328 Y C -0.662 175.272 175.900 0.057 0.000 1.164 328 Y CA 0.148 58.271 58.100 0.037 0.000 1.234 328 Y CB 1.001 39.496 38.460 0.059 0.000 1.219 328 Y HN 0.588 nan 8.280 nan 0.000 0.497 329 Q N 3.940 123.439 119.800 -0.501 0.000 2.345 329 Q HA 0.803 5.137 4.340 -0.009 0.000 0.275 329 Q C -1.784 173.935 176.000 -0.468 0.000 1.063 329 Q CA -1.217 54.411 55.803 -0.292 0.000 0.819 329 Q CB 2.417 31.150 28.738 -0.008 0.000 1.356 329 Q HN 0.848 nan 8.270 nan 0.000 0.418 330 A N 1.210 123.925 122.820 -0.175 0.000 2.574 330 A HA 0.869 5.184 4.320 -0.009 0.000 0.297 330 A C -1.245 176.493 177.584 0.256 0.000 1.062 330 A CA -0.484 51.543 52.037 -0.016 0.000 0.686 330 A CB 2.220 21.187 19.000 -0.055 0.000 1.285 330 A HN 0.493 nan 8.150 nan 0.000 0.403 331 T N 1.329 116.013 114.554 0.216 0.000 2.952 331 T HA 0.723 5.068 4.350 -0.009 0.000 0.305 331 T C -0.883 173.881 174.700 0.106 0.000 1.064 331 T CA -0.292 61.944 62.100 0.226 0.000 1.008 331 T CB 1.859 70.832 68.868 0.175 0.000 1.078 331 T HN 0.701 nan 8.240 nan 0.000 0.459 332 T N 2.979 117.563 114.554 0.050 0.000 2.921 332 T HA 0.655 4.999 4.350 -0.009 0.000 0.297 332 T C -0.765 173.784 174.700 -0.253 0.000 1.013 332 T CA -0.489 61.549 62.100 -0.103 0.000 0.990 332 T CB 0.830 69.646 68.868 -0.088 0.000 1.023 332 T HN 0.449 nan 8.240 nan 0.000 0.447 333 I N 2.754 123.152 120.570 -0.288 0.000 2.465 333 I HA 0.451 4.616 4.170 -0.009 0.000 0.291 333 I C -1.296 174.643 176.117 -0.297 0.000 1.014 333 I CA -0.979 60.187 61.300 -0.223 0.000 1.093 333 I CB 1.849 39.836 38.000 -0.022 0.000 1.267 333 I HN 0.617 nan 8.210 nan 0.000 0.431 334 Y N 3.955 124.289 120.300 0.056 0.000 2.345 334 Y HA 0.397 4.942 4.550 -0.009 0.000 0.331 334 Y C 0.332 176.527 175.900 0.492 0.000 0.959 334 Y CA -0.482 57.784 58.100 0.277 0.000 1.204 334 Y CB 1.980 40.703 38.460 0.439 0.000 1.135 334 Y HN 0.442 nan 8.280 nan 0.000 0.477 335 S N 4.618 120.640 115.700 0.536 0.000 2.437 335 S HA 0.502 4.967 4.470 -0.009 0.000 0.305 335 S C -1.129 173.589 174.600 0.195 0.000 1.109 335 S CA -0.673 57.767 58.200 0.400 0.000 1.099 335 S CB 0.394 63.816 63.200 0.369 0.000 1.004 335 S HN 0.599 nan 8.310 nan 0.000 0.475 336 L N 7.134 128.439 121.223 0.136 0.000 2.276 336 L HA 0.574 4.909 4.340 -0.009 0.000 0.286 336 L C -0.796 175.847 176.870 -0.379 0.000 1.061 336 L CA 0.270 55.062 54.840 -0.078 0.000 0.807 336 L CB 0.524 42.555 42.059 -0.047 0.000 1.177 336 L HN 0.716 nan 8.230 nan 0.000 0.429 337 H N 2.923 122.016 119.070 0.039 0.000 2.717 337 H HA 0.440 4.991 4.556 -0.009 0.000 0.366 337 H C -0.939 174.382 175.328 -0.012 0.000 1.132 337 H CA -0.830 55.234 56.048 0.027 0.000 1.180 337 H CB 1.993 31.772 29.762 0.028 0.000 1.678 337 H HN 0.497 nan 8.280 nan 0.000 0.537 338 T N 2.929 117.552 114.554 0.115 0.000 2.815 338 T HA 0.105 4.450 4.350 -0.009 0.000 0.289 338 T C 0.174 174.900 174.700 0.043 0.000 1.000 338 T CA -0.822 61.306 62.100 0.047 0.000 0.958 338 T CB 1.489 70.364 68.868 0.012 0.000 0.944 338 T HN 0.372 nan 8.240 nan 0.000 0.442 339 K N 5.340 125.753 120.400 0.022 0.000 2.416 339 K HA 0.318 4.633 4.320 -0.009 0.000 0.283 339 K C -0.618 175.985 176.600 0.005 0.000 1.037 339 K CA -0.100 56.193 56.287 0.010 0.000 0.995 339 K CB 0.379 32.876 32.500 -0.005 0.000 0.938 339 K HN 0.529 nan 8.250 nan 0.000 0.475 340 L N 0.000 121.227 121.223 0.007 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 340 L CA 0.000 54.842 54.840 0.004 0.000 0.813 340 L CB 0.000 42.064 42.059 0.008 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502