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 3od6_1_X DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPT DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.066 0.000 1.382 4 E CA 0.000 56.426 56.400 0.044 0.000 0.976 4 E CB 0.000 29.727 29.700 0.045 0.000 0.812 5 R N 3.642 124.197 120.500 0.092 0.000 2.196 5 R HA 0.300 4.664 4.340 0.041 0.000 0.340 5 R C -2.131 174.261 176.300 0.154 0.000 1.043 5 R CA -1.244 54.950 56.100 0.158 0.000 0.883 5 R CB 0.565 30.973 30.300 0.179 0.000 1.078 5 R HN -0.160 nan 8.270 nan 0.000 0.462 6 P HA -0.010 nan 4.420 nan 0.000 0.268 6 P C -0.684 176.648 177.300 0.053 0.000 1.208 6 P CA -0.085 62.994 63.100 -0.035 0.000 0.777 6 P CB 0.442 31.991 31.700 -0.252 0.000 0.875 7 T N 0.404 114.969 114.554 0.018 0.000 2.928 7 T HA 0.252 4.627 4.350 0.041 0.000 0.305 7 T C 0.338 175.069 174.700 0.051 0.000 1.035 7 T CA -0.122 62.042 62.100 0.107 0.000 1.145 7 T CB -0.170 68.735 68.868 0.061 0.000 0.963 7 T HN 0.171 nan 8.240 nan 0.000 0.545 8 F N 1.426 121.410 119.950 0.057 0.000 2.377 8 F HA 0.632 5.183 4.527 0.041 0.000 0.335 8 F C -0.091 175.845 175.800 0.227 0.000 1.099 8 F CA -0.888 57.159 58.000 0.078 0.000 1.072 8 F CB 1.207 40.216 39.000 0.016 0.000 1.417 8 F HN 0.789 nan 8.300 nan 0.000 0.495 9 Y N -1.085 119.336 120.300 0.202 0.000 2.424 9 Y HA 0.542 5.116 4.550 0.041 0.000 0.323 9 Y C -1.567 174.438 175.900 0.174 0.000 1.174 9 Y CA -2.044 56.145 58.100 0.149 0.000 1.060 9 Y CB 0.469 38.978 38.460 0.082 0.000 1.314 9 Y HN 0.559 nan 8.280 nan 0.000 0.439 10 R N 3.498 124.081 120.500 0.138 0.000 2.500 10 R HA 0.741 5.106 4.340 0.041 0.000 0.277 10 R C -1.106 175.269 176.300 0.126 0.000 1.026 10 R CA -0.863 55.292 56.100 0.092 0.000 1.058 10 R CB 1.463 31.839 30.300 0.127 0.000 1.078 10 R HN 0.883 nan 8.270 nan 0.000 0.509 11 Q N -0.349 119.524 119.800 0.122 0.000 2.479 11 Q HA 0.243 4.608 4.340 0.041 0.000 0.276 11 Q C -1.641 174.454 176.000 0.159 0.000 0.989 11 Q CA -1.058 54.829 55.803 0.141 0.000 0.864 11 Q CB 1.825 30.648 28.738 0.142 0.000 1.444 11 Q HN 0.695 nan 8.270 nan 0.000 0.388 12 E N 2.316 122.594 120.200 0.130 0.000 2.167 12 E HA 0.406 4.781 4.350 0.041 0.000 0.284 12 E C -1.396 175.258 176.600 0.089 0.000 1.016 12 E CA -0.663 55.823 56.400 0.143 0.000 0.817 12 E CB 0.732 30.497 29.700 0.109 0.000 1.080 12 E HN 0.553 nan 8.360 nan 0.000 0.397 13 L N 5.343 126.625 121.223 0.097 0.000 2.295 13 L HA 0.281 4.646 4.340 0.041 0.000 0.281 13 L C -0.235 176.674 176.870 0.066 0.000 1.018 13 L CA -0.651 54.167 54.840 -0.037 0.000 0.841 13 L CB 1.092 42.926 42.059 -0.374 0.000 1.218 13 L HN 0.659 nan 8.230 nan 0.000 0.424 14 N N 3.231 121.958 118.700 0.044 0.000 2.610 14 N HA -0.256 4.509 4.740 0.041 0.000 0.271 14 N C 0.556 176.118 175.510 0.086 0.000 1.146 14 N CA 0.899 53.982 53.050 0.056 0.000 0.711 14 N CB -0.418 38.095 38.487 0.043 0.000 0.883 14 N HN 0.677 nan 8.380 nan 0.000 0.548 15 K N -2.077 118.369 120.400 0.075 0.000 3.426 15 K HA -0.212 4.133 4.320 0.041 0.000 0.315 15 K C -0.798 175.856 176.600 0.090 0.000 1.293 15 K CA 2.058 58.387 56.287 0.069 0.000 0.955 15 K CB -1.432 31.096 32.500 0.047 0.000 1.238 15 K HN 0.723 nan 8.250 nan 0.000 0.441 16 T N -0.420 114.226 114.554 0.154 0.000 2.893 16 T HA 0.602 4.976 4.350 0.041 0.000 0.291 16 T C -0.343 174.521 174.700 0.274 0.000 1.028 16 T CA -0.861 61.347 62.100 0.180 0.000 0.995 16 T CB 1.998 70.995 68.868 0.214 0.000 1.051 16 T HN 0.097 nan 8.240 nan 0.000 0.470 17 I N 1.355 122.027 120.570 0.170 0.000 2.662 17 I HA 0.504 4.699 4.170 0.041 0.000 0.291 17 I C -1.325 174.950 176.117 0.263 0.000 1.046 17 I CA -0.729 60.700 61.300 0.215 0.000 1.361 17 I CB 0.681 38.751 38.000 0.118 0.000 1.429 17 I HN 0.665 nan 8.210 nan 0.000 0.558 18 W N 5.717 127.083 121.300 0.110 0.000 2.740 18 W HA 0.376 5.060 4.660 0.040 0.000 0.316 18 W C -0.683 175.866 176.519 0.050 0.000 1.020 18 W CA -0.546 56.902 57.345 0.172 0.000 1.278 18 W CB 0.914 30.443 29.460 0.115 0.000 1.224 18 W HN 0.334 nan 8.180 nan 0.000 0.393 19 E N 2.921 123.267 120.200 0.243 0.000 2.115 19 E HA 0.514 4.889 4.350 0.041 0.000 0.282 19 E C -0.459 176.188 176.600 0.078 0.000 0.987 19 E CA -0.473 56.004 56.400 0.129 0.000 0.797 19 E CB 0.967 30.764 29.700 0.162 0.000 1.086 19 E HN 0.287 nan 8.360 nan 0.000 0.397 20 V N 1.633 121.504 119.914 -0.072 0.000 3.074 20 V HA 0.756 4.901 4.120 0.041 0.000 0.314 20 V C -2.751 173.056 176.094 -0.479 0.000 1.117 20 V CA -2.856 59.290 62.300 -0.256 0.000 1.014 20 V CB 1.709 33.474 31.823 -0.095 0.000 1.057 20 V HN 0.516 nan 8.190 nan 0.000 0.438 21 P HA 0.316 nan 4.420 nan 0.000 0.274 21 P C -0.060 177.090 177.300 -0.250 0.000 1.246 21 P CA -0.151 62.400 63.100 -0.915 0.000 0.795 21 P CB 0.447 31.558 31.700 -0.982 0.000 1.006 22 E N 1.110 121.218 120.200 -0.154 0.000 2.511 22 E HA -0.129 4.246 4.350 0.041 0.000 0.196 22 E C 1.339 177.852 176.600 -0.145 0.000 1.066 22 E CA 0.336 56.718 56.400 -0.029 0.000 0.871 22 E CB -0.574 29.054 29.700 -0.121 0.000 0.863 22 E HN 0.354 nan 8.360 nan 0.000 0.520 23 R N 0.321 120.624 120.500 -0.328 0.000 2.280 23 R HA -0.047 4.318 4.340 0.041 0.000 0.207 23 R C -0.314 175.681 176.300 -0.509 0.000 1.043 23 R CA 0.449 56.275 56.100 -0.458 0.000 1.006 23 R CB -0.333 29.592 30.300 -0.626 0.000 0.885 23 R HN 0.157 nan 8.270 nan 0.000 0.467 24 Y N 2.397 122.671 120.300 -0.045 0.000 2.434 24 Y HA 0.328 4.903 4.550 0.042 0.000 0.341 24 Y C 0.081 176.058 175.900 0.128 0.000 0.965 24 Y CA -0.925 57.185 58.100 0.016 0.000 1.205 24 Y CB 0.927 39.398 38.460 0.017 0.000 1.121 24 Y HN -0.058 nan 8.280 nan 0.000 0.507 25 Q N 1.737 121.677 119.800 0.234 0.000 2.226 25 Q HA 0.319 4.684 4.340 0.041 0.000 0.256 25 Q C -0.058 176.077 176.000 0.225 0.000 0.962 25 Q CA -0.808 55.133 55.803 0.231 0.000 0.887 25 Q CB 1.476 30.329 28.738 0.191 0.000 1.282 25 Q HN 0.816 nan 8.270 nan 0.000 0.449 26 N N 0.099 118.902 118.700 0.172 0.000 2.780 26 N HA -0.170 4.594 4.740 0.041 0.000 0.247 26 N C -0.654 174.893 175.510 0.062 0.000 1.076 26 N CA -0.191 52.923 53.050 0.105 0.000 0.688 26 N CB -1.278 37.267 38.487 0.097 0.000 0.957 26 N HN 0.431 nan 8.380 nan 0.000 0.551 27 L N 0.358 121.601 121.223 0.033 0.000 2.525 27 L HA 0.122 4.486 4.340 0.041 0.000 0.278 27 L C 0.446 177.230 176.870 -0.144 0.000 1.218 27 L CA 0.790 55.571 54.840 -0.098 0.000 0.878 27 L CB 0.621 42.544 42.059 -0.227 0.000 1.127 27 L HN 0.205 nan 8.230 nan 0.000 0.492 28 S N 3.179 118.779 115.700 -0.166 0.000 2.609 28 S HA 0.337 4.832 4.470 0.041 0.000 0.250 28 S C -2.460 172.065 174.600 -0.124 0.000 1.112 28 S CA -0.860 57.268 58.200 -0.119 0.000 1.102 28 S CB 1.940 65.109 63.200 -0.053 0.000 1.124 28 S HN 0.352 nan 8.310 nan 0.000 0.460 29 P HA 0.242 nan 4.420 nan 0.000 0.271 29 P C 0.235 177.509 177.300 -0.042 0.000 1.218 29 P CA -0.328 62.712 63.100 -0.100 0.000 0.780 29 P CB 0.842 32.491 31.700 -0.086 0.000 0.901 30 V N 0.860 120.764 119.914 -0.016 0.000 3.219 30 V HA 0.489 4.634 4.120 0.041 0.000 0.240 30 V C 0.917 177.017 176.094 0.011 0.000 1.222 30 V CA 1.089 63.389 62.300 -0.001 0.000 1.181 30 V CB -0.067 31.760 31.823 0.006 0.000 0.941 30 V HN 0.858 nan 8.190 nan 0.000 0.471 38 V N 1.085 121.119 119.914 0.201 0.000 2.513 38 V HA 0.679 4.824 4.120 0.041 0.000 0.299 38 V C 0.208 176.371 176.094 0.115 0.000 1.035 38 V CA -0.624 61.797 62.300 0.201 0.000 0.889 38 V CB 1.104 32.984 31.823 0.096 0.000 0.988 38 V HN 1.192 nan 8.190 nan 0.000 0.440 39 C N 2.781 122.113 119.300 0.053 0.000 2.470 39 C HA 0.921 5.406 4.460 0.041 0.000 0.341 39 C C 0.686 175.650 174.990 -0.043 0.000 1.190 39 C CA -0.625 58.306 59.018 -0.144 0.000 1.904 39 C CB 1.410 28.861 27.740 -0.481 0.000 2.354 39 C HN 1.046 nan 8.230 nan 0.000 0.509 40 A N 1.051 123.841 122.820 -0.049 0.000 2.324 40 A HA 0.936 5.280 4.320 0.041 0.000 0.330 40 A C -0.294 177.301 177.584 0.018 0.000 1.165 40 A CA -0.055 51.980 52.037 -0.003 0.000 0.813 40 A CB 0.787 19.787 19.000 0.000 0.000 1.197 40 A HN 1.528 nan 8.150 nan 0.000 0.484 41 A N 0.663 123.527 122.820 0.072 0.000 2.583 41 A HA 0.756 5.101 4.320 0.041 0.000 0.289 41 A C -1.590 176.133 177.584 0.231 0.000 1.151 41 A CA -0.447 51.676 52.037 0.143 0.000 0.695 41 A CB 0.883 19.977 19.000 0.157 0.000 1.290 41 A HN 1.639 nan 8.150 nan 0.000 0.419 42 F N 1.330 121.341 119.950 0.101 0.000 2.427 42 F HA 0.551 5.102 4.527 0.040 0.000 0.348 42 F C -0.511 175.360 175.800 0.119 0.000 1.125 42 F CA -0.816 57.240 58.000 0.092 0.000 0.989 42 F CB 1.317 40.347 39.000 0.051 0.000 1.165 42 F HN 0.547 nan 8.300 nan 0.000 0.442 43 D N 4.097 124.165 120.400 -0.554 0.000 2.365 43 D HA 0.104 4.769 4.640 0.041 0.000 0.237 43 D C 1.290 177.120 176.300 -0.783 0.000 1.190 43 D CA 0.263 53.984 54.000 -0.464 0.000 0.867 43 D CB 1.326 42.050 40.800 -0.128 0.000 1.050 43 D HN 0.683 nan 8.370 nan 0.000 0.491 44 T N 1.733 115.940 114.554 -0.578 0.000 2.788 44 T HA -0.205 4.170 4.350 0.041 0.000 0.268 44 T C 1.804 176.352 174.700 -0.253 0.000 1.044 44 T CA 1.065 62.940 62.100 -0.376 0.000 1.139 44 T CB -0.152 68.613 68.868 -0.171 0.000 0.867 44 T HN 0.310 nan 8.240 nan 0.000 0.454 45 K N 0.911 121.156 120.400 -0.258 0.000 2.113 45 K HA -0.091 4.253 4.320 0.041 0.000 0.208 45 K C 1.815 178.339 176.600 -0.126 0.000 1.047 45 K CA 2.063 58.245 56.287 -0.176 0.000 0.928 45 K CB -0.150 32.236 32.500 -0.190 0.000 0.716 45 K HN 0.553 nan 8.250 nan 0.000 0.446 46 T N -2.903 111.562 114.554 -0.148 0.000 2.966 46 T HA 0.206 4.581 4.350 0.041 0.000 0.254 46 T C 0.663 175.321 174.700 -0.070 0.000 0.961 46 T CA 0.136 62.188 62.100 -0.081 0.000 0.915 46 T CB 1.169 70.010 68.868 -0.044 0.000 1.186 46 T HN 0.292 nan 8.240 nan 0.000 0.505 47 G N 2.162 110.843 108.800 -0.198 0.000 2.198 47 G HA2 -0.211 3.774 3.960 0.041 0.000 0.257 47 G HA3 -0.211 3.774 3.960 0.041 0.000 0.257 47 G C -0.179 174.777 174.900 0.094 0.000 1.042 47 G CA -0.004 45.032 45.100 -0.106 0.000 0.791 47 G HN 0.515 nan 8.290 nan 0.000 0.502 48 L N -0.629 120.587 121.223 -0.012 0.000 2.334 48 L HA 0.624 4.989 4.340 0.041 0.000 0.273 48 L C 1.036 177.996 176.870 0.150 0.000 1.013 48 L CA -1.304 53.637 54.840 0.168 0.000 0.816 48 L CB 1.382 43.589 42.059 0.247 0.000 1.278 48 L HN 0.082 nan 8.230 nan 0.000 0.431 49 R N 1.507 122.125 120.500 0.197 0.000 2.442 49 R HA 0.419 4.783 4.340 0.041 0.000 0.291 49 R C -0.514 175.789 176.300 0.005 0.000 1.069 49 R CA -0.327 55.852 56.100 0.131 0.000 1.022 49 R CB 0.809 31.159 30.300 0.082 0.000 0.976 49 R HN 0.490 nan 8.270 nan 0.000 0.443 50 V N -1.315 118.630 119.914 0.053 0.000 3.126 50 V HA 0.922 5.067 4.120 0.041 0.000 0.314 50 V C -0.631 175.476 176.094 0.023 0.000 1.138 50 V CA -1.288 61.038 62.300 0.042 0.000 1.034 50 V CB 2.066 33.955 31.823 0.110 0.000 1.075 50 V HN 0.795 nan 8.190 nan 0.000 0.442 51 A N 1.259 124.092 122.820 0.021 0.000 2.332 51 A HA 0.806 5.151 4.320 0.041 0.000 0.300 51 A C -0.708 176.899 177.584 0.038 0.000 1.153 51 A CA -0.606 51.448 52.037 0.028 0.000 0.764 51 A CB 1.271 20.288 19.000 0.027 0.000 1.174 51 A HN 1.290 nan 8.150 nan 0.000 0.467 52 V N 2.755 122.711 119.914 0.070 0.000 2.407 52 V HA 0.384 4.529 4.120 0.041 0.000 0.278 52 V C 0.345 176.588 176.094 0.248 0.000 1.037 52 V CA -0.484 61.903 62.300 0.144 0.000 0.900 52 V CB 1.197 33.166 31.823 0.244 0.000 0.983 52 V HN 0.844 nan 8.190 nan 0.000 0.459 53 K N 4.657 125.132 120.400 0.124 0.000 2.339 53 K HA 0.404 4.748 4.320 0.041 0.000 0.264 53 K C -0.396 176.113 176.600 -0.152 0.000 0.986 53 K CA -0.682 55.638 56.287 0.055 0.000 0.866 53 K CB 1.090 33.585 32.500 -0.009 0.000 1.103 53 K HN 0.683 nan 8.250 nan 0.000 0.441 54 K N 6.180 126.364 120.400 -0.361 0.000 2.258 54 K HA 0.215 4.560 4.320 0.041 0.000 0.284 54 K C -0.314 175.950 176.600 -0.560 0.000 1.051 54 K CA -0.540 55.230 56.287 -0.862 0.000 0.923 54 K CB 0.608 32.245 32.500 -1.440 0.000 1.046 54 K HN 0.598 nan 8.250 nan 0.000 0.474 55 L N 3.119 124.020 121.223 -0.537 0.000 2.453 55 L HA 0.063 4.428 4.340 0.041 0.000 0.272 55 L C 0.195 176.831 176.870 -0.390 0.000 1.182 55 L CA -0.118 54.492 54.840 -0.383 0.000 0.858 55 L CB 1.134 42.982 42.059 -0.352 0.000 1.120 55 L HN 0.676 nan 8.230 nan 0.000 0.474 56 S N 3.508 119.045 115.700 -0.271 0.000 2.422 56 S HA 0.212 4.707 4.470 0.041 0.000 0.283 56 S C 0.335 174.799 174.600 -0.226 0.000 1.163 56 S CA -0.530 57.534 58.200 -0.227 0.000 1.054 56 S CB 0.394 63.513 63.200 -0.136 0.000 0.967 56 S HN 0.544 nan 8.310 nan 0.000 0.499 57 R N 1.406 121.739 120.500 -0.280 0.000 3.022 57 R HA -0.146 4.219 4.340 0.041 0.000 0.248 57 R C -2.537 173.530 176.300 -0.388 0.000 0.874 57 R CA 0.077 55.992 56.100 -0.309 0.000 0.626 57 R CB -1.199 28.947 30.300 -0.258 0.000 1.255 57 R HN 0.425 nan 8.270 nan 0.000 0.496 58 P HA 0.077 nan 4.420 nan 0.000 0.276 58 P C -0.065 176.639 177.300 -0.993 0.000 1.252 58 P CA -0.288 62.245 63.100 -0.945 0.000 0.802 58 P CB 0.217 30.945 31.700 -1.619 0.000 1.035 59 F N -2.503 117.423 119.950 -0.040 0.000 3.074 59 F HA -0.201 4.352 4.527 0.042 0.000 0.289 59 F C 1.476 177.223 175.800 -0.089 0.000 0.863 59 F CA 0.636 58.613 58.000 -0.038 0.000 1.121 59 F CB -2.961 36.002 39.000 -0.062 0.000 1.169 59 F HN 0.374 nan 8.300 nan 0.000 0.570 60 Q N 0.557 120.285 119.800 -0.121 0.000 2.204 60 Q HA 0.042 4.407 4.340 0.041 0.000 0.198 60 Q C 0.999 176.917 176.000 -0.135 0.000 0.946 60 Q CA 1.315 56.988 55.803 -0.217 0.000 0.859 60 Q CB 0.500 28.947 28.738 -0.486 0.000 0.946 60 Q HN 0.621 nan 8.270 nan 0.000 0.474 61 S N -1.910 113.747 115.700 -0.071 0.000 2.627 61 S HA 0.294 4.789 4.470 0.041 0.000 0.283 61 S C 0.756 175.433 174.600 0.129 0.000 1.127 61 S CA -0.656 57.576 58.200 0.052 0.000 0.863 61 S CB 0.546 63.797 63.200 0.085 0.000 1.121 61 S HN 0.100 nan 8.310 nan 0.000 0.479 62 I N 1.048 121.697 120.570 0.131 0.000 2.290 62 I HA -0.198 3.996 4.170 0.041 0.000 0.253 62 I C 1.913 178.056 176.117 0.043 0.000 1.112 62 I CA 1.649 63.048 61.300 0.165 0.000 1.377 62 I CB -0.722 37.382 38.000 0.174 0.000 1.060 62 I HN 0.635 nan 8.210 nan 0.000 0.428 63 I N -1.296 119.299 120.570 0.043 0.000 2.703 63 I HA -0.140 4.054 4.170 0.041 0.000 0.259 63 I C 2.374 178.427 176.117 -0.107 0.000 1.151 63 I CA 0.727 61.995 61.300 -0.054 0.000 1.470 63 I CB -0.521 37.460 38.000 -0.031 0.000 1.112 63 I HN 0.204 nan 8.210 nan 0.000 0.437 64 H N 1.309 120.319 119.070 -0.101 0.000 2.299 64 H HA -0.033 4.548 4.556 0.041 0.000 0.302 64 H C 2.419 177.680 175.328 -0.111 0.000 1.078 64 H CA 1.720 57.698 56.048 -0.118 0.000 1.323 64 H CB -0.371 29.319 29.762 -0.121 0.000 1.381 64 H HN 0.259 nan 8.280 nan 0.000 0.498 65 A N 1.142 124.033 122.820 0.118 0.000 1.881 65 A HA -0.392 3.953 4.320 0.041 0.000 0.219 65 A C 2.200 179.690 177.584 -0.157 0.000 1.215 65 A CA 2.568 54.712 52.037 0.178 0.000 0.648 65 A CB -0.809 18.358 19.000 0.279 0.000 0.832 65 A HN 0.452 nan 8.150 nan 0.000 0.455 66 K N -0.937 119.070 120.400 -0.654 0.000 2.009 66 K HA -0.178 4.166 4.320 0.041 0.000 0.210 66 K C 2.361 178.722 176.600 -0.399 0.000 1.049 66 K CA 1.547 57.218 56.287 -1.027 0.000 0.929 66 K CB -0.230 31.686 32.500 -0.973 0.000 0.714 66 K HN 0.395 nan 8.250 nan 0.000 0.440 67 R N -0.175 120.173 120.500 -0.253 0.000 2.113 67 R HA -0.161 4.204 4.340 0.041 0.000 0.244 67 R C 2.273 178.517 176.300 -0.094 0.000 1.142 67 R CA 2.192 58.198 56.100 -0.158 0.000 0.953 67 R CB -0.682 29.493 30.300 -0.207 0.000 0.860 67 R HN 0.374 nan 8.270 nan 0.000 0.438 68 T N -0.049 114.474 114.554 -0.052 0.000 2.770 68 T HA -0.162 4.212 4.350 0.041 0.000 0.263 68 T C 1.461 176.209 174.700 0.081 0.000 1.039 68 T CA 1.269 63.378 62.100 0.014 0.000 1.142 68 T CB -0.454 68.451 68.868 0.062 0.000 0.868 68 T HN 0.301 nan 8.240 nan 0.000 0.435 69 Y N 2.236 122.525 120.300 -0.018 0.000 2.114 69 Y HA -0.213 4.362 4.550 0.042 0.000 0.282 69 Y C 2.656 178.459 175.900 -0.161 0.000 1.165 69 Y CA 1.769 59.836 58.100 -0.055 0.000 1.148 69 Y CB -0.252 38.175 38.460 -0.055 0.000 0.972 69 Y HN 0.003 nan 8.280 nan 0.000 0.504 70 R N 0.270 120.679 120.500 -0.150 0.000 2.070 70 R HA -0.214 4.151 4.340 0.041 0.000 0.233 70 R C 2.400 178.653 176.300 -0.080 0.000 1.137 70 R CA 1.911 57.937 56.100 -0.123 0.000 0.945 70 R CB -0.468 29.897 30.300 0.109 0.000 0.845 70 R HN 0.545 nan 8.270 nan 0.000 0.430 71 E N 0.107 120.278 120.200 -0.048 0.000 2.033 71 E HA -0.253 4.122 4.350 0.041 0.000 0.199 71 E C 1.940 178.503 176.600 -0.062 0.000 1.011 71 E CA 1.596 57.983 56.400 -0.021 0.000 0.815 71 E CB -0.214 29.473 29.700 -0.023 0.000 0.755 71 E HN 0.250 nan 8.360 nan 0.000 0.451 72 L N 1.713 122.881 121.223 -0.092 0.000 2.013 72 L HA -0.226 4.138 4.340 0.041 0.000 0.212 72 L C 2.207 178.999 176.870 -0.131 0.000 1.073 72 L CA 1.876 56.654 54.840 -0.102 0.000 0.753 72 L CB -0.887 41.123 42.059 -0.081 0.000 0.890 72 L HN 0.140 nan 8.230 nan 0.000 0.432 73 R N -0.939 119.411 120.500 -0.250 0.000 2.096 73 R HA -0.208 4.157 4.340 0.041 0.000 0.240 73 R C 2.191 178.462 176.300 -0.048 0.000 1.139 73 R CA 1.670 57.636 56.100 -0.222 0.000 0.952 73 R CB -0.844 29.221 30.300 -0.391 0.000 0.854 73 R HN 0.320 nan 8.270 nan 0.000 0.436 74 L N 0.826 122.030 121.223 -0.031 0.000 2.017 74 L HA -0.146 4.219 4.340 0.041 0.000 0.208 74 L C 2.405 179.234 176.870 -0.067 0.000 1.073 74 L CA 1.548 56.397 54.840 0.014 0.000 0.745 74 L CB -0.712 41.348 42.059 0.001 0.000 0.894 74 L HN 0.147 nan 8.230 nan 0.000 0.432 75 L N -1.177 119.969 121.223 -0.130 0.000 2.083 75 L HA -0.242 4.122 4.340 0.041 0.000 0.209 75 L C 2.513 179.361 176.870 -0.037 0.000 1.083 75 L CA 1.174 55.919 54.840 -0.157 0.000 0.752 75 L CB -0.564 41.423 42.059 -0.120 0.000 0.899 75 L HN 0.252 nan 8.230 nan 0.000 0.433 76 K N -0.846 119.572 120.400 0.030 0.000 2.097 76 K HA -0.242 4.103 4.320 0.041 0.000 0.206 76 K C 2.128 178.793 176.600 0.109 0.000 1.049 76 K CA 1.638 57.994 56.287 0.115 0.000 0.933 76 K CB -0.185 32.387 32.500 0.120 0.000 0.717 76 K HN 0.325 nan 8.250 nan 0.000 0.442 77 H N 0.293 119.365 119.070 0.003 0.000 2.372 77 H HA 0.080 4.661 4.556 0.042 0.000 0.301 77 H C 0.277 175.646 175.328 0.068 0.000 1.065 77 H CA 0.511 56.578 56.048 0.032 0.000 1.364 77 H CB 0.102 29.881 29.762 0.028 0.000 1.406 77 H HN -0.107 nan 8.280 nan 0.000 0.521 78 M N 2.432 121.910 119.600 -0.204 0.000 2.409 78 M HA -0.010 4.495 4.480 0.041 0.000 0.376 78 M C -0.565 175.639 176.300 -0.161 0.000 1.631 78 M CA 1.091 56.284 55.300 -0.177 0.000 0.987 78 M CB -0.124 32.348 32.600 -0.213 0.000 2.090 78 M HN 0.319 nan 8.290 nan 0.000 0.474 79 K N 3.769 124.060 120.400 -0.182 0.000 2.895 79 K HA 0.314 4.659 4.320 0.041 0.000 0.191 79 K C -0.877 175.525 176.600 -0.329 0.000 1.117 79 K CA -0.361 55.817 56.287 -0.182 0.000 0.988 79 K CB 1.507 33.952 32.500 -0.091 0.000 1.181 79 K HN 0.642 nan 8.250 nan 0.000 0.598 80 H N 1.051 119.808 119.070 -0.522 0.000 2.954 80 H HA 0.155 4.735 4.556 0.040 0.000 0.361 80 H C 0.035 175.164 175.328 -0.332 0.000 1.122 80 H CA -0.257 55.419 56.048 -0.620 0.000 1.217 80 H CB 1.702 30.725 29.762 -1.232 0.000 1.776 80 H HN 0.391 nan 8.280 nan 0.000 0.533 81 E N 2.134 122.073 120.200 -0.434 0.000 2.331 81 E HA -0.155 4.220 4.350 0.041 0.000 0.199 81 E C 0.369 176.948 176.600 -0.036 0.000 1.008 81 E CA 1.256 57.533 56.400 -0.205 0.000 0.843 81 E CB 0.220 29.772 29.700 -0.246 0.000 0.761 81 E HN 0.510 nan 8.360 nan 0.000 0.507 82 N N -0.777 118.026 118.700 0.171 0.000 2.177 82 N HA 0.084 4.849 4.740 0.041 0.000 0.218 82 N C -1.254 174.281 175.510 0.042 0.000 1.182 82 N CA -0.207 52.895 53.050 0.085 0.000 0.882 82 N CB 1.453 39.982 38.487 0.069 0.000 1.052 82 N HN -0.165 nan 8.380 nan 0.000 0.519 83 V N 1.180 121.124 119.914 0.050 0.000 2.680 83 V HA 0.360 4.504 4.120 0.041 0.000 0.309 83 V C -0.061 176.055 176.094 0.037 0.000 1.052 83 V CA -1.147 61.181 62.300 0.047 0.000 0.908 83 V CB 2.175 33.987 31.823 -0.018 0.000 1.001 83 V HN 0.014 nan 8.190 nan 0.000 0.431 84 I N 3.020 123.649 120.570 0.099 0.000 2.813 84 I HA 0.500 4.695 4.170 0.041 0.000 0.287 84 I C 0.812 176.933 176.117 0.005 0.000 1.196 84 I CA 1.006 62.353 61.300 0.078 0.000 1.421 84 I CB 0.801 38.888 38.000 0.145 0.000 1.365 84 I HN 0.763 nan 8.210 nan 0.000 0.591 85 G N 6.739 115.550 108.800 0.019 0.000 2.420 85 G HA2 0.486 4.470 3.960 0.041 0.000 0.331 85 G HA3 0.486 4.470 3.960 0.041 0.000 0.331 85 G C -1.277 173.652 174.900 0.050 0.000 1.168 85 G CA -0.843 44.262 45.100 0.009 0.000 0.936 85 G HN 0.643 nan 8.290 nan 0.000 0.479 86 L N 2.234 123.491 121.223 0.056 0.000 2.530 86 L HA 0.198 4.563 4.340 0.041 0.000 0.273 86 L C 1.289 178.269 176.870 0.184 0.000 1.141 86 L CA 0.014 54.901 54.840 0.079 0.000 0.905 86 L CB 0.654 42.749 42.059 0.060 0.000 1.202 86 L HN 0.576 nan 8.230 nan 0.000 0.473 87 L N 3.172 124.484 121.223 0.149 0.000 2.068 87 L HA 0.161 4.526 4.340 0.041 0.000 0.204 87 L C 0.225 177.266 176.870 0.284 0.000 1.076 87 L CA 1.054 56.023 54.840 0.214 0.000 0.753 87 L CB 0.202 42.369 42.059 0.181 0.000 0.910 87 L HN 0.780 nan 8.230 nan 0.000 0.439 88 D N -2.114 118.340 120.400 0.090 0.000 2.602 88 D HA 0.425 5.089 4.640 0.041 0.000 0.236 88 D C -1.665 174.450 176.300 -0.309 0.000 1.209 88 D CA -0.215 53.758 54.000 -0.046 0.000 0.831 88 D CB 2.477 43.435 40.800 0.263 0.000 1.478 88 D HN -0.183 nan 8.370 nan 0.000 0.438 89 V N 3.147 122.776 119.914 -0.474 0.000 2.733 89 V HA 0.882 5.027 4.120 0.041 0.000 0.306 89 V C -1.679 174.418 176.094 0.005 0.000 1.084 89 V CA -0.471 61.641 62.300 -0.313 0.000 0.905 89 V CB 1.159 32.698 31.823 -0.475 0.000 1.010 89 V HN 0.541 nan 8.190 nan 0.000 0.424 90 F N 2.707 122.699 119.950 0.069 0.000 2.711 90 F HA 0.914 5.466 4.527 0.041 0.000 0.313 90 F C -0.844 175.141 175.800 0.308 0.000 1.141 90 F CA -0.591 57.519 58.000 0.183 0.000 0.941 90 F CB 1.767 40.899 39.000 0.219 0.000 1.349 90 F HN 0.567 nan 8.300 nan 0.000 0.464 91 T N 1.516 116.455 114.554 0.641 0.000 2.933 91 T HA 0.457 4.831 4.350 0.041 0.000 0.305 91 T C -2.207 172.697 174.700 0.340 0.000 1.092 91 T CA -1.778 60.658 62.100 0.561 0.000 1.008 91 T CB 1.843 71.064 68.868 0.588 0.000 1.102 91 T HN 0.523 nan 8.240 nan 0.000 0.469 92 P HA 0.010 nan 4.420 nan 0.000 0.216 92 P C 0.557 177.696 177.300 -0.268 0.000 1.150 92 P CA 0.587 63.443 63.100 -0.407 0.000 0.843 92 P CB -0.309 31.326 31.700 -0.109 0.000 0.787 93 A N 0.450 123.296 122.820 0.044 0.000 2.531 93 A HA 0.005 4.350 4.320 0.041 0.000 0.236 93 A C 1.272 178.910 177.584 0.089 0.000 1.062 93 A CA 0.186 52.287 52.037 0.107 0.000 0.760 93 A CB -0.315 18.855 19.000 0.284 0.000 0.995 93 A HN 0.062 nan 8.150 nan 0.000 0.501 94 R N -0.026 120.507 120.500 0.055 0.000 2.393 94 R HA 0.189 4.554 4.340 0.041 0.000 0.244 94 R C -0.235 176.113 176.300 0.079 0.000 0.920 94 R CA 0.777 56.911 56.100 0.057 0.000 1.076 94 R CB 0.054 30.366 30.300 0.021 0.000 1.119 94 R HN 0.962 nan 8.270 nan 0.000 0.524 95 S N -2.395 113.344 115.700 0.065 0.000 2.656 95 S HA 0.054 4.549 4.470 0.041 0.000 0.265 95 S C -0.029 174.365 174.600 -0.343 0.000 1.132 95 S CA -0.921 57.252 58.200 -0.044 0.000 0.819 95 S CB 0.493 63.664 63.200 -0.049 0.000 1.119 95 S HN 0.001 nan 8.310 nan 0.000 0.476 96 L N 1.346 122.190 121.223 -0.632 0.000 2.291 96 L HA 0.120 4.485 4.340 0.041 0.000 0.214 96 L C 2.355 179.037 176.870 -0.313 0.000 1.120 96 L CA 1.942 56.249 54.840 -0.887 0.000 0.799 96 L CB -0.675 40.950 42.059 -0.724 0.000 0.925 96 L HN 0.798 nan 8.230 nan 0.000 0.446 97 E N -0.323 119.770 120.200 -0.180 0.000 2.122 97 E HA -0.169 4.206 4.350 0.041 0.000 0.190 97 E C 1.592 178.168 176.600 -0.039 0.000 0.977 97 E CA 1.199 57.546 56.400 -0.089 0.000 0.820 97 E CB -0.387 29.271 29.700 -0.070 0.000 0.770 97 E HN 0.684 nan 8.360 nan 0.000 0.462 98 E N 0.564 120.754 120.200 -0.018 0.000 2.385 98 E HA 0.039 4.414 4.350 0.041 0.000 0.194 98 E C 0.093 176.731 176.600 0.064 0.000 1.013 98 E CA -0.474 55.935 56.400 0.015 0.000 0.866 98 E CB -0.284 29.426 29.700 0.018 0.000 0.832 98 E HN 0.046 nan 8.360 nan 0.000 0.500 99 F N 2.405 122.292 119.950 -0.106 0.000 2.514 99 F HA -0.087 4.465 4.527 0.041 0.000 0.399 99 F C 0.469 176.280 175.800 0.018 0.000 1.011 99 F CA 0.461 58.428 58.000 -0.055 0.000 1.109 99 F CB 0.075 38.942 39.000 -0.223 0.000 0.980 99 F HN -0.161 nan 8.300 nan 0.000 0.538 100 N N 2.194 120.686 118.700 -0.346 0.000 1.938 100 N HA 0.090 4.854 4.740 0.041 0.000 0.225 100 N C -1.724 173.701 175.510 -0.142 0.000 1.400 100 N CA -0.199 52.729 53.050 -0.203 0.000 0.772 100 N CB 0.475 38.923 38.487 -0.065 0.000 1.124 100 N HN 0.496 nan 8.380 nan 0.000 0.513 101 D N 0.327 120.621 120.400 -0.176 0.000 2.819 101 D HA 0.413 5.077 4.640 0.041 0.000 0.232 101 D C -1.074 175.160 176.300 -0.110 0.000 1.160 101 D CA -0.330 53.554 54.000 -0.193 0.000 0.858 101 D CB 3.090 43.826 40.800 -0.106 0.000 1.610 101 D HN -0.262 nan 8.370 nan 0.000 0.481 102 V N 2.257 121.969 119.914 -0.337 0.000 2.623 102 V HA 0.348 4.493 4.120 0.041 0.000 0.304 102 V C -1.414 174.383 176.094 -0.495 0.000 1.054 102 V CA -0.723 61.460 62.300 -0.196 0.000 0.882 102 V CB 1.494 33.302 31.823 -0.025 0.000 1.002 102 V HN 0.413 nan 8.190 nan 0.000 0.424 103 Y N 4.554 124.519 120.300 -0.559 0.000 2.364 103 Y HA 0.740 5.314 4.550 0.041 0.000 0.340 103 Y C -0.144 175.377 175.900 -0.631 0.000 0.975 103 Y CA -1.023 56.628 58.100 -0.748 0.000 1.089 103 Y CB 1.692 39.341 38.460 -1.352 0.000 1.192 103 Y HN 0.410 nan 8.280 nan 0.000 0.454 104 L N 3.894 124.977 121.223 -0.233 0.000 2.329 104 L HA 0.790 5.155 4.340 0.041 0.000 0.279 104 L C -0.876 175.942 176.870 -0.086 0.000 1.014 104 L CA -1.135 53.607 54.840 -0.162 0.000 0.814 104 L CB 1.669 43.656 42.059 -0.119 0.000 1.257 104 L HN 0.318 nan 8.230 nan 0.000 0.424 105 V N 1.086 120.962 119.914 -0.063 0.000 2.555 105 V HA 0.740 4.884 4.120 0.041 0.000 0.302 105 V C 0.087 176.200 176.094 0.032 0.000 1.038 105 V CA -0.409 61.879 62.300 -0.019 0.000 0.887 105 V CB 1.913 33.724 31.823 -0.021 0.000 0.991 105 V HN 0.942 nan 8.190 nan 0.000 0.434 106 T N -0.524 114.064 114.554 0.057 0.000 2.864 106 T HA 0.439 4.814 4.350 0.041 0.000 0.299 106 T C -0.654 174.125 174.700 0.133 0.000 1.166 106 T CA -0.670 61.489 62.100 0.098 0.000 1.007 106 T CB 1.688 70.606 68.868 0.084 0.000 1.219 106 T HN 0.736 nan 8.240 nan 0.000 0.506 107 H N 0.848 119.954 119.070 0.059 0.000 2.764 107 H HA 0.350 4.930 4.556 0.040 0.000 0.341 107 H C -0.970 174.393 175.328 0.058 0.000 1.072 107 H CA -0.419 55.665 56.048 0.060 0.000 1.444 107 H CB 0.941 30.734 29.762 0.053 0.000 1.458 107 H HN 0.458 nan 8.280 nan 0.000 0.572 108 L N 6.136 127.086 121.223 -0.456 0.000 2.265 108 L HA 0.043 4.407 4.340 0.041 0.000 0.288 108 L C 0.902 177.503 176.870 -0.448 0.000 1.058 108 L CA -0.085 54.567 54.840 -0.313 0.000 0.809 108 L CB 0.928 42.886 42.059 -0.167 0.000 1.179 108 L HN 0.767 nan 8.230 nan 0.000 0.429 109 M N 2.759 122.263 119.600 -0.159 0.000 2.216 109 M HA 0.186 4.691 4.480 0.041 0.000 0.264 109 M C 1.320 177.623 176.300 0.005 0.000 1.080 109 M CA 1.432 56.720 55.300 -0.021 0.000 1.153 109 M CB -0.317 32.313 32.600 0.050 0.000 1.356 109 M HN 0.902 nan 8.290 nan 0.000 0.432 110 G N -1.085 107.710 108.800 -0.008 0.000 3.876 110 G HA2 0.105 4.090 3.960 0.041 0.000 0.203 110 G HA3 0.105 4.090 3.960 0.041 0.000 0.203 110 G C -0.025 174.879 174.900 0.007 0.000 1.162 110 G CA 0.085 45.189 45.100 0.006 0.000 0.903 110 G HN 0.734 nan 8.290 nan 0.000 0.390 111 A N -0.206 122.621 122.820 0.010 0.000 2.524 111 A HA 0.848 5.192 4.320 0.041 0.000 0.289 111 A C -1.635 175.952 177.584 0.005 0.000 1.248 111 A CA 0.592 52.634 52.037 0.007 0.000 0.712 111 A CB 1.577 20.582 19.000 0.008 0.000 1.312 111 A HN 1.245 nan 8.150 nan 0.000 0.441 112 D N -2.099 118.302 120.400 0.001 0.000 2.599 112 D HA 0.400 5.064 4.640 0.041 0.000 0.252 112 D C 0.138 176.433 176.300 -0.009 0.000 1.232 112 D CA -0.659 53.338 54.000 -0.006 0.000 0.819 112 D CB 0.223 41.018 40.800 -0.008 0.000 1.401 112 D HN 0.192 nan 8.370 nan 0.000 0.429 113 L N 0.859 122.069 121.223 -0.021 0.000 2.051 113 L HA -0.159 4.206 4.340 0.041 0.000 0.214 113 L C 1.960 178.828 176.870 -0.004 0.000 1.076 113 L CA 1.864 56.692 54.840 -0.020 0.000 0.758 113 L CB -1.580 40.454 42.059 -0.042 0.000 0.890 113 L HN 0.703 nan 8.230 nan 0.000 0.433 114 N N 0.572 119.269 118.700 -0.004 0.000 2.027 114 N HA -0.267 4.497 4.740 0.041 0.000 0.200 114 N C 1.440 176.969 175.510 0.032 0.000 1.042 114 N CA 2.353 55.417 53.050 0.022 0.000 0.871 114 N CB -0.411 38.087 38.487 0.019 0.000 1.063 114 N HN 0.665 nan 8.380 nan 0.000 0.438 115 N N 0.134 118.846 118.700 0.021 0.000 2.415 115 N HA -0.078 4.686 4.740 0.041 0.000 0.176 115 N C 2.014 177.533 175.510 0.014 0.000 1.042 115 N CA 1.077 54.140 53.050 0.021 0.000 0.902 115 N CB -0.287 38.211 38.487 0.018 0.000 0.986 115 N HN 0.573 nan 8.380 nan 0.000 0.447 116 I N -0.943 119.630 120.570 0.006 0.000 2.614 116 I HA -0.067 4.128 4.170 0.041 0.000 0.258 116 I C 1.989 178.106 176.117 0.000 0.000 1.189 116 I CA 0.670 61.967 61.300 -0.004 0.000 1.462 116 I CB -0.150 37.840 38.000 -0.018 0.000 1.092 116 I HN -0.069 nan 8.210 nan 0.000 0.442 117 V N 0.932 120.854 119.914 0.013 0.000 2.878 117 V HA -0.098 4.046 4.120 0.041 0.000 0.250 117 V C 2.574 178.685 176.094 0.028 0.000 1.075 117 V CA 1.653 63.966 62.300 0.023 0.000 1.096 117 V CB -0.354 31.489 31.823 0.034 0.000 0.724 117 V HN 0.574 nan 8.190 nan 0.000 0.467 118 K N 0.907 121.326 120.400 0.032 0.000 2.281 118 K HA -0.150 4.194 4.320 0.041 0.000 0.203 118 K C 1.679 178.293 176.600 0.023 0.000 1.046 118 K CA 2.388 58.694 56.287 0.033 0.000 0.938 118 K CB -0.699 31.824 32.500 0.038 0.000 0.737 118 K HN 0.761 nan 8.250 nan 0.000 0.458 119 C N -2.500 116.810 119.300 0.017 0.000 3.730 119 C HA 0.420 4.905 4.460 0.041 0.000 0.397 119 C C 0.178 175.174 174.990 0.010 0.000 1.468 119 C CA -0.838 58.188 59.018 0.013 0.000 1.931 119 C CB -0.295 27.451 27.740 0.011 0.000 2.773 119 C HN 0.244 nan 8.230 nan 0.000 0.692 120 Q N 1.653 121.457 119.800 0.006 0.000 2.342 120 Q HA 0.484 4.849 4.340 0.041 0.000 0.267 120 Q C -1.054 174.957 176.000 0.018 0.000 1.038 120 Q CA -0.223 55.582 55.803 0.003 0.000 0.832 120 Q CB 2.152 30.874 28.738 -0.027 0.000 1.323 120 Q HN 0.280 nan 8.270 nan 0.000 0.448 121 K N 2.401 122.824 120.400 0.038 0.000 2.312 121 K HA 0.272 4.617 4.320 0.041 0.000 0.287 121 K C -1.283 175.385 176.600 0.114 0.000 1.062 121 K CA -0.081 56.244 56.287 0.064 0.000 0.934 121 K CB 0.267 32.805 32.500 0.063 0.000 1.027 121 K HN 0.466 nan 8.250 nan 0.000 0.478 122 L N 4.892 126.198 121.223 0.139 0.000 2.265 122 L HA 0.274 4.638 4.340 0.041 0.000 0.288 122 L C 0.706 177.766 176.870 0.316 0.000 1.058 122 L CA -0.622 54.402 54.840 0.307 0.000 0.809 122 L CB 1.173 43.347 42.059 0.192 0.000 1.179 122 L HN 0.822 nan 8.230 nan 0.000 0.429 123 T N -2.249 112.540 114.554 0.391 0.000 2.788 123 T HA 0.045 4.420 4.350 0.041 0.000 0.287 123 T C 0.791 175.478 174.700 -0.022 0.000 1.007 123 T CA -0.401 61.699 62.100 0.001 0.000 1.005 123 T CB 1.099 69.823 68.868 -0.240 0.000 1.012 123 T HN 0.684 nan 8.240 nan 0.000 0.530 124 D N -0.338 120.055 120.400 -0.013 0.000 2.178 124 D HA -0.122 4.542 4.640 0.041 0.000 0.202 124 D C 1.501 177.839 176.300 0.062 0.000 0.974 124 D CA 1.243 55.285 54.000 0.070 0.000 0.841 124 D CB -0.082 40.771 40.800 0.088 0.000 0.953 124 D HN 0.608 nan 8.370 nan 0.000 0.478 125 D N -0.740 119.632 120.400 -0.047 0.000 2.149 125 D HA -0.140 4.525 4.640 0.041 0.000 0.201 125 D C 1.740 178.112 176.300 0.118 0.000 0.972 125 D CA 0.666 54.676 54.000 0.015 0.000 0.835 125 D CB -0.252 40.520 40.800 -0.046 0.000 0.966 125 D HN 0.446 nan 8.370 nan 0.000 0.476 126 H N 1.546 120.691 119.070 0.125 0.000 2.257 126 H HA -0.120 4.461 4.556 0.041 0.000 0.292 126 H C 2.676 178.092 175.328 0.147 0.000 1.075 126 H CA 0.816 56.947 56.048 0.138 0.000 1.212 126 H CB -0.874 28.949 29.762 0.102 0.000 1.354 126 H HN -0.018 nan 8.280 nan 0.000 0.497 127 V N 1.350 121.438 119.914 0.291 0.000 2.250 127 V HA -0.357 3.787 4.120 0.041 0.000 0.253 127 V C 2.616 178.831 176.094 0.203 0.000 1.065 127 V CA 2.325 64.755 62.300 0.218 0.000 1.039 127 V CB -0.839 31.113 31.823 0.217 0.000 0.647 127 V HN 0.415 nan 8.190 nan 0.000 0.446 128 Q N -1.214 118.669 119.800 0.139 0.000 1.998 128 Q HA -0.278 4.086 4.340 0.041 0.000 0.209 128 Q C 2.169 178.232 176.000 0.104 0.000 1.002 128 Q CA 2.519 58.335 55.803 0.022 0.000 0.858 128 Q CB -0.428 28.295 28.738 -0.025 0.000 0.932 128 Q HN 0.626 nan 8.270 nan 0.000 0.416 129 F N 1.065 120.853 119.950 -0.270 0.000 2.091 129 F HA -0.255 4.294 4.527 0.036 0.000 0.299 129 F C 1.837 177.536 175.800 -0.168 0.000 1.103 129 F CA 1.504 59.166 58.000 -0.564 0.000 1.228 129 F CB -0.330 38.408 39.000 -0.437 0.000 0.984 129 F HN 0.016 nan 8.300 nan 0.000 0.477 130 L N -0.608 120.549 121.223 -0.109 0.000 2.027 130 L HA -0.237 4.128 4.340 0.041 0.000 0.206 130 L C 2.477 179.262 176.870 -0.140 0.000 1.074 130 L CA 0.743 55.478 54.840 -0.174 0.000 0.745 130 L CB -0.691 41.353 42.059 -0.025 0.000 0.898 130 L HN 0.116 nan 8.230 nan 0.000 0.433 131 I N -0.792 119.784 120.570 0.009 0.000 2.315 131 I HA -0.309 3.885 4.170 0.041 0.000 0.248 131 I C 2.502 178.542 176.117 -0.128 0.000 1.117 131 I CA 1.560 62.884 61.300 0.040 0.000 1.404 131 I CB -1.093 37.064 38.000 0.262 0.000 1.071 131 I HN 0.280 nan 8.210 nan 0.000 0.419 132 Y N 2.139 122.259 120.300 -0.300 0.000 2.181 132 Y HA -0.255 4.317 4.550 0.036 0.000 0.288 132 Y C 2.695 178.343 175.900 -0.419 0.000 1.146 132 Y CA 1.789 59.525 58.100 -0.607 0.000 1.164 132 Y CB -0.316 37.884 38.460 -0.433 0.000 0.982 132 Y HN 0.209 nan 8.280 nan 0.000 0.515 133 Q N 0.087 119.625 119.800 -0.436 0.000 2.124 133 Q HA -0.179 4.185 4.340 0.041 0.000 0.202 133 Q C 2.340 178.120 176.000 -0.367 0.000 0.977 133 Q CA 2.044 57.577 55.803 -0.450 0.000 0.850 133 Q CB -0.183 28.270 28.738 -0.475 0.000 0.901 133 Q HN 0.592 nan 8.270 nan 0.000 0.429 134 I N 0.510 120.893 120.570 -0.311 0.000 2.179 134 I HA -0.295 3.899 4.170 0.041 0.000 0.242 134 I C 2.202 178.143 176.117 -0.294 0.000 1.088 134 I CA 1.094 62.240 61.300 -0.256 0.000 1.357 134 I CB -0.223 37.659 38.000 -0.196 0.000 1.051 134 I HN 0.220 nan 8.210 nan 0.000 0.409 135 L N 0.227 121.239 121.223 -0.353 0.000 2.201 135 L HA -0.171 4.193 4.340 0.041 0.000 0.212 135 L C 2.742 179.387 176.870 -0.376 0.000 1.105 135 L CA 1.046 55.674 54.840 -0.353 0.000 0.775 135 L CB -0.382 41.418 42.059 -0.433 0.000 0.913 135 L HN 0.230 nan 8.230 nan 0.000 0.440 136 R N -0.203 120.015 120.500 -0.470 0.000 2.119 136 R HA -0.070 4.295 4.340 0.041 0.000 0.222 136 R C 2.110 178.255 176.300 -0.258 0.000 1.088 136 R CA 1.098 56.963 56.100 -0.392 0.000 0.984 136 R CB -0.202 29.766 30.300 -0.553 0.000 0.884 136 R HN 0.323 nan 8.270 nan 0.000 0.447 137 G N 0.619 109.222 108.800 -0.328 0.000 2.511 137 G HA2 -0.151 3.833 3.960 0.041 0.000 0.217 137 G HA3 -0.151 3.833 3.960 0.041 0.000 0.217 137 G C 1.160 175.853 174.900 -0.344 0.000 1.133 137 G CA -0.012 44.776 45.100 -0.521 0.000 0.792 137 G HN 0.165 nan 8.290 nan 0.000 0.539 138 L N 0.640 121.660 121.223 -0.339 0.000 2.109 138 L HA 0.141 4.506 4.340 0.041 0.000 0.207 138 L C 2.620 179.220 176.870 -0.450 0.000 1.086 138 L CA 1.464 56.017 54.840 -0.478 0.000 0.760 138 L CB -0.381 41.407 42.059 -0.451 0.000 0.910 138 L HN 0.148 nan 8.230 nan 0.000 0.437 139 K N -1.703 118.550 120.400 -0.245 0.000 2.147 139 K HA -0.250 4.094 4.320 0.041 0.000 0.205 139 K C 2.266 178.825 176.600 -0.069 0.000 1.049 139 K CA 1.521 57.745 56.287 -0.105 0.000 0.936 139 K CB -0.212 32.256 32.500 -0.054 0.000 0.722 139 K HN 0.333 nan 8.250 nan 0.000 0.446 140 Y N 1.213 121.358 120.300 -0.258 0.000 2.184 140 Y HA -0.138 4.437 4.550 0.040 0.000 0.290 140 Y C 1.909 177.736 175.900 -0.122 0.000 1.129 140 Y CA 1.536 59.502 58.100 -0.222 0.000 1.144 140 Y CB -0.104 38.032 38.460 -0.539 0.000 0.995 140 Y HN -0.052 nan 8.280 nan 0.000 0.513 141 I N -0.285 120.272 120.570 -0.021 0.000 2.208 141 I HA -0.386 3.808 4.170 0.041 0.000 0.245 141 I C 2.170 178.335 176.117 0.080 0.000 1.097 141 I CA 1.961 63.287 61.300 0.043 0.000 1.363 141 I CB -0.645 37.427 38.000 0.120 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.413 142 H N 0.037 119.089 119.070 -0.030 0.000 2.423 142 H HA -0.120 4.461 4.556 0.041 0.000 0.297 142 H C 2.553 177.836 175.328 -0.075 0.000 1.075 142 H CA 1.105 57.130 56.048 -0.038 0.000 1.342 142 H CB 0.033 29.783 29.762 -0.021 0.000 1.395 142 H HN 0.409 nan 8.280 nan 0.000 0.530 143 S N 1.075 116.779 115.700 0.007 0.000 2.383 143 S HA -0.157 4.338 4.470 0.041 0.000 0.229 143 S C 2.164 176.714 174.600 -0.084 0.000 1.030 143 S CA 0.821 58.983 58.200 -0.063 0.000 1.002 143 S CB -0.276 62.855 63.200 -0.115 0.000 0.829 143 S HN 0.424 nan 8.310 nan 0.000 0.467 144 A N 0.992 123.751 122.820 -0.101 0.000 2.261 144 A HA 0.184 4.529 4.320 0.041 0.000 0.208 144 A C 0.547 178.080 177.584 -0.084 0.000 1.223 144 A CA 0.429 52.435 52.037 -0.052 0.000 0.833 144 A CB -0.739 18.283 19.000 0.036 0.000 0.830 144 A HN 0.409 nan 8.150 nan 0.000 0.483 145 D N -1.207 119.126 120.400 -0.112 0.000 2.870 145 D HA -0.148 4.516 4.640 0.041 0.000 0.228 145 D C -0.380 175.774 176.300 -0.243 0.000 1.147 145 D CA 1.081 54.931 54.000 -0.251 0.000 0.757 145 D CB -1.210 39.287 40.800 -0.504 0.000 1.091 145 D HN 0.573 nan 8.370 nan 0.000 0.429 146 I N 0.891 121.448 120.570 -0.021 0.000 2.406 146 I HA 0.329 4.523 4.170 0.041 0.000 0.290 146 I C 0.712 176.941 176.117 0.185 0.000 0.999 146 I CA -0.790 60.562 61.300 0.086 0.000 1.124 146 I CB 1.638 39.746 38.000 0.180 0.000 1.289 146 I HN -0.158 nan 8.210 nan 0.000 0.441 147 I N 5.537 126.188 120.570 0.136 0.000 2.307 147 I HA 0.148 4.343 4.170 0.041 0.000 0.287 147 I C 0.218 176.454 176.117 0.197 0.000 1.054 147 I CA -0.568 60.837 61.300 0.174 0.000 1.218 147 I CB 0.349 38.428 38.000 0.130 0.000 1.398 147 I HN 0.547 nan 8.210 nan 0.000 0.475 148 H N 7.620 126.757 119.070 0.112 0.000 3.160 148 H HA 0.155 4.737 4.556 0.043 0.000 0.257 148 H C 0.221 175.521 175.328 -0.048 0.000 1.140 148 H CA 0.136 56.151 56.048 -0.055 0.000 1.492 148 H CB 0.493 30.145 29.762 -0.183 0.000 1.529 148 H HN 0.498 nan 8.280 nan 0.000 0.490 149 R N 3.254 123.750 120.500 -0.007 0.000 2.555 149 R HA 0.066 4.431 4.340 0.041 0.000 0.272 149 R C -0.103 176.319 176.300 0.203 0.000 1.089 149 R CA 0.118 56.286 56.100 0.114 0.000 1.126 149 R CB 0.342 30.643 30.300 0.002 0.000 1.250 149 R HN 0.406 nan 8.270 nan 0.000 0.551 150 D N -0.145 120.425 120.400 0.283 0.000 3.007 150 D HA 0.100 4.764 4.640 0.041 0.000 0.363 150 D C -0.729 175.756 176.300 0.308 0.000 1.474 150 D CA -0.184 53.955 54.000 0.231 0.000 0.767 150 D CB 0.350 41.169 40.800 0.032 0.000 1.227 150 D HN 0.016 nan 8.370 nan 0.000 0.471 151 L N 1.927 123.253 121.223 0.172 0.000 2.455 151 L HA 0.264 4.628 4.340 0.041 0.000 0.272 151 L C 0.420 177.242 176.870 -0.080 0.000 1.174 151 L CA 0.577 55.379 54.840 -0.064 0.000 0.869 151 L CB 0.410 42.408 42.059 -0.102 0.000 1.130 151 L HN 0.214 nan 8.230 nan 0.000 0.474 152 K N 2.362 122.620 120.400 -0.237 0.000 2.818 152 K HA 0.224 4.568 4.320 0.041 0.000 0.287 152 K C -2.974 173.403 176.600 -0.373 0.000 1.061 152 K CA -1.170 54.797 56.287 -0.532 0.000 0.858 152 K CB 0.987 33.271 32.500 -0.360 0.000 1.456 152 K HN -0.040 nan 8.250 nan 0.000 0.364 153 P HA -0.243 nan 4.420 nan 0.000 0.215 153 P C 1.403 178.644 177.300 -0.098 0.000 1.157 153 P CA 2.253 65.239 63.100 -0.189 0.000 0.874 153 P CB 0.064 31.700 31.700 -0.108 0.000 0.790 154 S N -1.732 113.926 115.700 -0.071 0.000 2.474 154 S HA -0.088 4.407 4.470 0.041 0.000 0.235 154 S C 1.569 176.150 174.600 -0.031 0.000 0.997 154 S CA 0.988 59.169 58.200 -0.032 0.000 0.949 154 S CB -1.146 62.049 63.200 -0.009 0.000 0.766 154 S HN 0.035 nan 8.310 nan 0.000 0.517 155 N N 1.139 119.809 118.700 -0.051 0.000 2.313 155 N HA 0.330 5.094 4.740 0.041 0.000 0.207 155 N C -0.907 174.577 175.510 -0.043 0.000 1.141 155 N CA 0.177 53.211 53.050 -0.028 0.000 0.830 155 N CB 0.098 38.579 38.487 -0.010 0.000 1.008 155 N HN 0.492 nan 8.380 nan 0.000 0.481 156 L N 0.648 121.837 121.223 -0.056 0.000 2.388 156 L HA 0.532 4.896 4.340 0.041 0.000 0.267 156 L C -0.231 176.618 176.870 -0.035 0.000 0.995 156 L CA -0.725 54.078 54.840 -0.062 0.000 0.864 156 L CB 1.552 43.555 42.059 -0.093 0.000 1.216 156 L HN -0.128 nan 8.230 nan 0.000 0.430 157 A N 2.995 125.807 122.820 -0.013 0.000 2.327 157 A HA 0.737 5.082 4.320 0.041 0.000 0.283 157 A C -0.508 177.076 177.584 -0.000 0.000 1.127 157 A CA -0.351 51.688 52.037 0.003 0.000 0.810 157 A CB 1.612 20.626 19.000 0.025 0.000 1.066 157 A HN 0.440 nan 8.150 nan 0.000 0.492 158 V N 2.496 122.414 119.914 0.007 0.000 3.074 158 V HA 0.738 4.882 4.120 0.041 0.000 0.314 158 V C -0.991 175.124 176.094 0.036 0.000 1.117 158 V CA -0.584 61.725 62.300 0.015 0.000 1.014 158 V CB 2.259 34.084 31.823 0.004 0.000 1.057 158 V HN 1.264 nan 8.190 nan 0.000 0.438 159 N N 1.934 120.665 118.700 0.052 0.000 2.966 159 N HA 0.414 5.179 4.740 0.041 0.000 0.314 159 N C 0.365 175.912 175.510 0.062 0.000 1.397 159 N CA -0.280 52.808 53.050 0.064 0.000 0.776 159 N CB 0.980 39.523 38.487 0.092 0.000 1.576 159 N HN 0.524 nan 8.380 nan 0.000 0.592 160 E N -0.300 119.936 120.200 0.061 0.000 2.086 160 E HA -0.172 4.203 4.350 0.041 0.000 0.200 160 E C 0.219 176.855 176.600 0.060 0.000 1.012 160 E CA 1.970 58.402 56.400 0.053 0.000 0.812 160 E CB -0.202 29.528 29.700 0.049 0.000 0.743 160 E HN 0.569 nan 8.360 nan 0.000 0.453 161 D N -1.030 119.412 120.400 0.070 0.000 2.352 161 D HA 0.010 4.675 4.640 0.041 0.000 0.232 161 D C 0.139 176.517 176.300 0.130 0.000 1.055 161 D CA 0.567 54.615 54.000 0.080 0.000 0.891 161 D CB 0.008 40.852 40.800 0.072 0.000 0.897 161 D HN 0.221 nan 8.370 nan 0.000 0.529 162 C N 0.146 119.526 119.300 0.134 0.000 4.617 162 C HA -0.174 4.311 4.460 0.041 0.000 0.260 162 C C 0.604 175.728 174.990 0.223 0.000 1.288 162 C CA -0.642 58.493 59.018 0.194 0.000 1.668 162 C CB -2.700 25.202 27.740 0.270 0.000 1.518 162 C HN 0.384 nan 8.230 nan 0.000 0.708 163 E N 0.276 120.565 120.200 0.149 0.000 2.415 163 E HA 0.469 4.843 4.350 0.041 0.000 0.262 163 E C -0.124 176.473 176.600 -0.005 0.000 1.038 163 E CA 0.070 56.511 56.400 0.069 0.000 0.921 163 E CB 0.682 30.421 29.700 0.064 0.000 0.950 163 E HN 0.582 nan 8.360 nan 0.000 0.438 164 L N 1.689 122.866 121.223 -0.076 0.000 2.365 164 L HA 0.515 4.879 4.340 0.041 0.000 0.273 164 L C -1.263 175.574 176.870 -0.055 0.000 1.000 164 L CA -0.703 54.088 54.840 -0.082 0.000 0.819 164 L CB 1.270 43.236 42.059 -0.156 0.000 1.284 164 L HN 0.349 nan 8.230 nan 0.000 0.418 165 K N 4.551 124.937 120.400 -0.024 0.000 2.397 165 K HA 0.571 4.916 4.320 0.041 0.000 0.253 165 K C -1.152 175.449 176.600 0.003 0.000 0.932 165 K CA -0.276 56.013 56.287 0.004 0.000 0.795 165 K CB 2.007 34.534 32.500 0.045 0.000 1.159 165 K HN 0.480 nan 8.250 nan 0.000 0.424 166 I N 4.790 125.366 120.570 0.009 0.000 2.474 166 I HA 0.067 4.262 4.170 0.041 0.000 0.287 166 I C 0.841 177.048 176.117 0.151 0.000 1.048 166 I CA -0.036 61.266 61.300 0.004 0.000 1.383 166 I CB 0.679 38.634 38.000 -0.075 0.000 1.412 166 I HN 0.549 nan 8.210 nan 0.000 0.531 167 L N 3.247 124.540 121.223 0.117 0.000 2.467 167 L HA 0.235 4.600 4.340 0.041 0.000 0.213 167 L C 0.237 177.245 176.870 0.230 0.000 1.053 167 L CA 0.525 55.474 54.840 0.182 0.000 0.847 167 L CB 0.238 42.352 42.059 0.091 0.000 1.075 167 L HN 0.594 nan 8.230 nan 0.000 0.479 168 D N -0.335 120.100 120.400 0.059 0.000 2.471 168 D HA 0.326 4.990 4.640 0.041 0.000 0.245 168 D C -0.815 175.222 176.300 -0.438 0.000 1.116 168 D CA -0.331 53.641 54.000 -0.046 0.000 0.853 168 D CB 1.114 41.884 40.800 -0.050 0.000 1.123 168 D HN -0.253 nan 8.370 nan 0.000 0.540 169 F N 0.997 120.889 119.950 -0.098 0.000 2.461 169 F HA 0.671 5.225 4.527 0.044 0.000 0.337 169 F C 1.950 177.662 175.800 -0.146 0.000 1.079 169 F CA 0.073 57.980 58.000 -0.156 0.000 1.032 169 F CB 1.282 40.243 39.000 -0.064 0.000 1.327 169 F HN 0.486 nan 8.300 nan 0.000 0.491 170 G N -0.349 108.467 108.800 0.028 0.000 2.659 170 G HA2 -0.221 3.764 3.960 0.041 0.000 0.202 170 G HA3 -0.221 3.764 3.960 0.041 0.000 0.202 170 G C 0.690 175.511 174.900 -0.133 0.000 1.186 170 G CA -0.003 45.061 45.100 -0.059 0.000 0.783 170 G HN 0.487 nan 8.290 nan 0.000 0.521 171 L N 2.190 123.282 121.223 -0.219 0.000 2.591 171 L HA 0.575 4.940 4.340 0.041 0.000 0.228 171 L C 1.643 178.347 176.870 -0.278 0.000 1.133 171 L CA 0.447 55.104 54.840 -0.306 0.000 0.880 171 L CB -0.045 41.784 42.059 -0.383 0.000 1.033 171 L HN 0.546 nan 8.230 nan 0.000 0.450 172 A N 0.718 123.434 122.820 -0.174 0.000 2.354 172 A HA 0.606 4.951 4.320 0.041 0.000 0.269 172 A C 0.088 177.676 177.584 0.008 0.000 1.109 172 A CA -0.254 51.746 52.037 -0.061 0.000 0.800 172 A CB 0.435 19.498 19.000 0.105 0.000 1.045 172 A HN 0.134 nan 8.150 nan 0.000 0.489 173 R N 0.425 120.947 120.500 0.037 0.000 2.888 173 R HA 0.363 4.728 4.340 0.041 0.000 0.266 173 R C -0.655 175.715 176.300 0.116 0.000 1.020 173 R CA -0.787 55.349 56.100 0.059 0.000 0.963 173 R CB 0.995 31.297 30.300 0.005 0.000 1.197 173 R HN 0.927 nan 8.270 nan 0.000 0.481 174 H N 0.316 119.394 119.070 0.013 0.000 2.562 174 H HA 0.166 4.747 4.556 0.042 0.000 0.352 174 H C 0.263 175.585 175.328 -0.009 0.000 1.125 174 H CA 0.492 56.543 56.048 0.005 0.000 1.379 174 H CB 1.204 30.945 29.762 -0.034 0.000 1.464 174 H HN 0.438 nan 8.280 nan 0.000 0.563 175 T N 2.438 117.043 114.554 0.086 0.000 2.652 175 T HA -0.205 4.169 4.350 0.041 0.000 0.267 175 T C 0.342 175.163 174.700 0.201 0.000 1.039 175 T CA 1.748 63.909 62.100 0.101 0.000 1.153 175 T CB -0.277 68.573 68.868 -0.030 0.000 0.863 175 T HN 0.571 nan 8.240 nan 0.000 0.428 176 D N 1.952 122.539 120.400 0.312 0.000 2.517 176 D HA 0.253 4.918 4.640 0.041 0.000 0.220 176 D C -1.129 175.249 176.300 0.129 0.000 1.158 176 D CA -0.122 53.999 54.000 0.202 0.000 0.992 176 D CB 0.041 40.909 40.800 0.115 0.000 1.058 176 D HN 0.068 nan 8.370 nan 0.000 0.516 177 D N 1.531 121.986 120.400 0.091 0.000 2.936 177 D HA 0.154 4.819 4.640 0.041 0.000 0.238 177 D C -0.930 175.242 176.300 -0.213 0.000 1.248 177 D CA -0.721 53.257 54.000 -0.038 0.000 0.903 177 D CB 1.102 41.878 40.800 -0.041 0.000 1.544 177 D HN 0.031 nan 8.370 nan 0.000 0.543 178 E N 2.987 123.032 120.200 -0.260 0.000 2.383 178 E HA 0.112 4.486 4.350 0.041 0.000 0.257 178 E C 0.217 176.606 176.600 -0.351 0.000 1.079 178 E CA 0.057 56.164 56.400 -0.487 0.000 0.934 178 E CB 0.128 29.676 29.700 -0.254 0.000 0.978 178 E HN 0.301 nan 8.360 nan 0.000 0.462 179 M N 2.136 121.465 119.600 -0.452 0.000 2.233 179 M HA 0.080 4.585 4.480 0.041 0.000 0.350 179 M C 1.105 177.343 176.300 -0.102 0.000 1.176 179 M CA 0.328 55.428 55.300 -0.334 0.000 1.150 179 M CB 1.146 33.292 32.600 -0.756 0.000 1.530 179 M HN 0.487 nan 8.290 nan 0.000 0.459 180 T N 0.509 115.071 114.554 0.013 0.000 2.969 180 T HA 0.352 4.726 4.350 0.041 0.000 0.250 180 T C 0.354 175.125 174.700 0.118 0.000 1.021 180 T CA 0.805 62.929 62.100 0.041 0.000 1.003 180 T CB 0.263 69.130 68.868 -0.002 0.000 1.040 180 T HN 1.011 nan 8.240 nan 0.000 0.492 181 G N 1.349 110.300 108.800 0.251 0.000 3.209 181 G HA2 0.103 4.088 3.960 0.041 0.000 0.686 181 G HA3 0.103 4.088 3.960 0.041 0.000 0.686 181 G C -0.903 174.160 174.900 0.271 0.000 1.065 181 G CA -0.409 44.821 45.100 0.216 0.000 0.812 181 G HN 0.734 nan 8.290 nan 0.000 0.573 182 Y N -1.451 118.873 120.300 0.040 0.000 2.689 182 Y HA 0.722 5.295 4.550 0.039 0.000 0.333 182 Y C -0.381 175.524 175.900 0.008 0.000 1.208 182 Y CA -1.688 56.419 58.100 0.013 0.000 1.055 182 Y CB 0.878 39.344 38.460 0.010 0.000 1.304 182 Y HN 0.737 nan 8.280 nan 0.000 0.455 183 V N 2.446 122.425 119.914 0.109 0.000 2.432 183 V HA 0.797 4.941 4.120 0.041 0.000 0.271 183 V C 0.170 176.297 176.094 0.055 0.000 1.046 183 V CA 0.671 62.978 62.300 0.013 0.000 0.945 183 V CB -0.062 31.771 31.823 0.016 0.000 0.992 183 V HN 1.195 nan 8.190 nan 0.000 0.471 184 A N 3.613 126.412 122.820 -0.037 0.000 2.489 184 A HA 0.571 4.915 4.320 0.041 0.000 0.293 184 A C -0.264 177.292 177.584 -0.047 0.000 1.004 184 A CA -0.748 51.292 52.037 0.005 0.000 0.626 184 A CB 0.470 19.550 19.000 0.134 0.000 1.345 184 A HN 0.593 nan 8.150 nan 0.000 0.447 185 T N 1.927 116.459 114.554 -0.036 0.000 2.822 185 T HA 0.152 4.527 4.350 0.041 0.000 0.288 185 T C 1.662 176.360 174.700 -0.004 0.000 0.991 185 T CA 0.922 62.964 62.100 -0.097 0.000 1.176 185 T CB 0.033 68.900 68.868 -0.002 0.000 0.951 185 T HN 0.738 nan 8.240 nan 0.000 0.526 186 R N 2.080 122.537 120.500 -0.072 0.000 2.240 186 R HA -0.007 4.358 4.340 0.041 0.000 0.203 186 R C 1.155 177.572 176.300 0.196 0.000 1.011 186 R CA 0.333 56.475 56.100 0.070 0.000 1.007 186 R CB -0.093 30.293 30.300 0.143 0.000 0.911 186 R HN 0.525 nan 8.270 nan 0.000 0.468 187 W N 1.121 122.421 121.300 -0.001 0.000 2.325 187 W HA -0.133 4.544 4.660 0.028 0.000 0.299 187 W C 0.832 177.156 176.519 -0.326 0.000 1.215 187 W CA 0.673 57.882 57.345 -0.228 0.000 1.244 187 W CB -0.772 28.395 29.460 -0.488 0.000 1.140 187 W HN 0.150 nan 8.180 nan 0.000 0.523 188 Y N -0.807 119.735 120.300 0.404 0.000 2.607 188 Y HA 0.250 4.810 4.550 0.017 0.000 0.266 188 Y C 1.182 177.316 175.900 0.390 0.000 1.178 188 Y CA -0.318 57.997 58.100 0.358 0.000 1.226 188 Y CB -0.250 38.358 38.460 0.247 0.000 1.144 188 Y HN -0.311 nan 8.280 nan 0.000 0.528 189 R N 1.574 122.301 120.500 0.379 0.000 2.393 189 R HA 0.682 5.047 4.340 0.041 0.000 0.310 189 R C -0.209 176.030 176.300 -0.101 0.000 0.968 189 R CA -0.556 55.651 56.100 0.178 0.000 0.867 189 R CB 0.941 31.283 30.300 0.071 0.000 1.124 189 R HN 0.180 nan 8.270 nan 0.000 0.450 190 A N 6.303 128.941 122.820 -0.304 0.000 2.561 190 A HA 0.157 4.502 4.320 0.041 0.000 0.234 190 A C -1.488 175.661 177.584 -0.724 0.000 1.055 190 A CA -1.070 50.445 52.037 -0.869 0.000 0.756 190 A CB 0.053 18.737 19.000 -0.526 0.000 0.986 190 A HN 0.729 nan 8.150 nan 0.000 0.505 191 P HA -0.255 nan 4.420 nan 0.000 0.216 191 P C 1.154 178.241 177.300 -0.355 0.000 1.153 191 P CA 1.868 64.633 63.100 -0.558 0.000 0.858 191 P CB -0.028 31.325 31.700 -0.578 0.000 0.789 192 E N 0.724 120.667 120.200 -0.428 0.000 2.077 192 E HA -0.158 4.217 4.350 0.041 0.000 0.193 192 E C 2.247 178.809 176.600 -0.063 0.000 0.989 192 E CA 1.100 57.314 56.400 -0.310 0.000 0.800 192 E CB -1.410 27.879 29.700 -0.686 0.000 0.746 192 E HN 0.288 nan 8.360 nan 0.000 0.452 193 I N 1.279 121.666 120.570 -0.305 0.000 2.069 193 I HA -0.319 3.875 4.170 0.041 0.000 0.237 193 I C 2.977 179.055 176.117 -0.066 0.000 1.053 193 I CA 1.758 62.938 61.300 -0.200 0.000 1.311 193 I CB -0.560 37.267 38.000 -0.289 0.000 1.030 193 I HN 0.009 nan 8.210 nan 0.000 0.398 194 M N 0.209 119.693 119.600 -0.193 0.000 2.521 194 M HA -0.176 4.328 4.480 0.041 0.000 0.260 194 M C 1.501 177.763 176.300 -0.062 0.000 1.068 194 M CA 1.391 56.542 55.300 -0.248 0.000 1.060 194 M CB -0.234 32.075 32.600 -0.485 0.000 1.398 194 M HN 0.325 nan 8.290 nan 0.000 0.473 195 L N -0.750 120.512 121.223 0.065 0.000 2.728 195 L HA 0.181 4.546 4.340 0.041 0.000 0.238 195 L C -0.261 176.706 176.870 0.161 0.000 1.143 195 L CA -0.222 54.707 54.840 0.149 0.000 0.937 195 L CB -0.467 41.774 42.059 0.303 0.000 1.225 195 L HN 0.356 nan 8.230 nan 0.000 0.507 196 N N -0.627 118.184 118.700 0.185 0.000 2.705 196 N HA -0.224 4.540 4.740 0.041 0.000 0.255 196 N C -0.386 175.252 175.510 0.215 0.000 1.008 196 N CA 0.384 53.551 53.050 0.195 0.000 0.742 196 N CB -0.892 37.654 38.487 0.100 0.000 0.906 196 N HN 0.399 nan 8.380 nan 0.000 0.541 197 W N 0.533 121.919 121.300 0.143 0.000 2.295 197 W HA 0.003 4.689 4.660 0.043 0.000 0.335 197 W C 1.396 177.976 176.519 0.102 0.000 1.351 197 W CA -0.084 57.356 57.345 0.157 0.000 1.273 197 W CB 0.285 29.886 29.460 0.235 0.000 1.214 197 W HN 0.354 nan 8.180 nan 0.000 0.563 198 M N 2.339 122.013 119.600 0.124 0.000 2.319 198 M HA -0.100 4.405 4.480 0.041 0.000 0.265 198 M C 0.061 176.162 176.300 -0.331 0.000 1.068 198 M CA 1.615 56.866 55.300 -0.082 0.000 1.118 198 M CB -0.503 32.043 32.600 -0.090 0.000 1.395 198 M HN 0.185 nan 8.290 nan 0.000 0.435 199 H N -1.574 117.549 119.070 0.090 0.000 2.572 199 H HA 0.552 5.133 4.556 0.041 0.000 0.359 199 H C -1.073 174.338 175.328 0.137 0.000 1.134 199 H CA -0.793 55.255 56.048 0.000 0.000 1.187 199 H CB 1.080 30.876 29.762 0.057 0.000 1.597 199 H HN 0.073 nan 8.280 nan 0.000 0.524 200 Y N -0.820 119.593 120.300 0.190 0.000 2.914 200 Y HA 0.467 5.043 4.550 0.044 0.000 0.327 200 Y C -1.329 174.582 175.900 0.020 0.000 1.440 200 Y CA -1.454 56.682 58.100 0.060 0.000 1.086 200 Y CB 0.472 38.932 38.460 -0.000 0.000 1.544 200 Y HN 0.438 nan 8.280 nan 0.000 0.442 201 N N -0.382 118.493 118.700 0.292 0.000 2.483 201 N HA 0.364 5.129 4.740 0.041 0.000 0.285 201 N C 0.131 175.668 175.510 0.045 0.000 1.210 201 N CA -0.658 52.451 53.050 0.098 0.000 0.931 201 N CB 1.730 40.223 38.487 0.010 0.000 1.220 201 N HN 0.757 nan 8.380 nan 0.000 0.542 202 Q N -0.933 118.809 119.800 -0.097 0.000 2.369 202 Q HA -0.052 4.313 4.340 0.041 0.000 0.206 202 Q C 1.069 176.954 176.000 -0.192 0.000 0.963 202 Q CA 1.128 56.734 55.803 -0.329 0.000 0.894 202 Q CB -0.010 28.319 28.738 -0.682 0.000 0.965 202 Q HN 0.796 nan 8.270 nan 0.000 0.475 203 T N -1.943 112.575 114.554 -0.060 0.000 3.051 203 T HA -0.069 4.306 4.350 0.041 0.000 0.269 203 T C 1.917 176.664 174.700 0.078 0.000 1.127 203 T CA 0.849 62.968 62.100 0.032 0.000 1.107 203 T CB -0.525 68.363 68.868 0.034 0.000 0.898 203 T HN 0.238 nan 8.240 nan 0.000 0.517 204 V N 0.252 120.183 119.914 0.028 0.000 2.407 204 V HA -0.149 3.995 4.120 0.041 0.000 0.248 204 V C 2.062 178.247 176.094 0.151 0.000 1.055 204 V CA 1.955 64.268 62.300 0.023 0.000 1.049 204 V CB -0.828 30.919 31.823 -0.126 0.000 0.662 204 V HN 0.243 nan 8.190 nan 0.000 0.455 205 D N 0.635 121.132 120.400 0.162 0.000 2.219 205 D HA -0.034 4.631 4.640 0.041 0.000 0.205 205 D C 2.126 178.531 176.300 0.176 0.000 0.970 205 D CA 1.233 55.349 54.000 0.193 0.000 0.851 205 D CB -0.100 40.863 40.800 0.273 0.000 0.943 205 D HN 0.440 nan 8.370 nan 0.000 0.488 206 I N 0.104 120.785 120.570 0.186 0.000 2.439 206 I HA -0.182 4.013 4.170 0.041 0.000 0.251 206 I C 2.314 178.519 176.117 0.146 0.000 1.139 206 I CA 0.522 61.907 61.300 0.141 0.000 1.438 206 I CB -1.067 37.013 38.000 0.132 0.000 1.085 206 I HN 0.262 nan 8.210 nan 0.000 0.427 207 W N 2.201 123.534 121.300 0.055 0.000 2.363 207 W HA -0.204 4.485 4.660 0.048 0.000 0.296 207 W C 2.384 178.972 176.519 0.115 0.000 1.212 207 W CA 1.696 59.086 57.345 0.075 0.000 1.260 207 W CB -0.079 29.409 29.460 0.047 0.000 1.131 207 W HN 0.113 nan 8.180 nan 0.000 0.530 208 S N 0.768 116.641 115.700 0.288 0.000 2.335 208 S HA -0.176 4.319 4.470 0.041 0.000 0.217 208 S C 1.912 176.580 174.600 0.114 0.000 1.032 208 S CA 1.696 60.052 58.200 0.261 0.000 0.985 208 S CB -0.963 62.370 63.200 0.222 0.000 0.896 208 S HN 0.075 nan 8.310 nan 0.000 0.445 209 V N 2.347 122.287 119.914 0.045 0.000 2.277 209 V HA -0.288 3.857 4.120 0.041 0.000 0.253 209 V C 2.680 178.752 176.094 -0.036 0.000 1.067 209 V CA 2.119 64.415 62.300 -0.007 0.000 1.047 209 V CB -1.872 29.941 31.823 -0.018 0.000 0.649 209 V HN 0.607 nan 8.190 nan 0.000 0.447 210 G N -1.261 107.482 108.800 -0.094 0.000 2.556 210 G HA2 -0.353 3.632 3.960 0.041 0.000 0.220 210 G HA3 -0.353 3.632 3.960 0.041 0.000 0.220 210 G C 1.677 176.447 174.900 -0.217 0.000 1.156 210 G CA 1.633 46.609 45.100 -0.206 0.000 0.766 210 G HN 0.570 nan 8.290 nan 0.000 0.583 211 C N -0.107 119.102 119.300 -0.151 0.000 2.475 211 C HA 0.226 4.711 4.460 0.041 0.000 0.279 211 C C 2.841 177.890 174.990 0.098 0.000 1.322 211 C CA 0.235 59.222 59.018 -0.052 0.000 1.734 211 C CB -0.864 26.962 27.740 0.143 0.000 2.005 211 C HN 0.471 nan 8.230 nan 0.000 0.495 212 I N 0.825 121.486 120.570 0.152 0.000 2.315 212 I HA -0.236 3.959 4.170 0.041 0.000 0.248 212 I C 2.614 178.751 176.117 0.033 0.000 1.117 212 I CA 1.534 62.900 61.300 0.111 0.000 1.404 212 I CB -0.369 37.622 38.000 -0.014 0.000 1.071 212 I HN 0.411 nan 8.210 nan 0.000 0.419 213 M N 0.568 120.159 119.600 -0.016 0.000 2.288 213 M HA -0.079 4.426 4.480 0.041 0.000 0.266 213 M C 2.249 178.494 176.300 -0.091 0.000 1.072 213 M CA 1.720 57.000 55.300 -0.033 0.000 1.132 213 M CB -0.030 32.552 32.600 -0.030 0.000 1.386 213 M HN 0.167 nan 8.290 nan 0.000 0.432 214 A N 0.157 122.881 122.820 -0.160 0.000 2.014 214 A HA -0.165 4.180 4.320 0.041 0.000 0.218 214 A C 1.919 179.473 177.584 -0.051 0.000 1.163 214 A CA 1.703 53.615 52.037 -0.208 0.000 0.652 214 A CB -0.698 18.128 19.000 -0.290 0.000 0.808 214 A HN 0.729 nan 8.150 nan 0.000 0.449 215 E N 0.255 120.443 120.200 -0.020 0.000 2.072 215 E HA -0.130 4.245 4.350 0.041 0.000 0.190 215 E C 1.838 178.457 176.600 0.031 0.000 0.982 215 E CA 0.984 57.396 56.400 0.020 0.000 0.803 215 E CB -0.260 29.494 29.700 0.090 0.000 0.755 215 E HN 0.629 nan 8.360 nan 0.000 0.453 216 L N 0.636 121.879 121.223 0.032 0.000 2.042 216 L HA -0.231 4.133 4.340 0.041 0.000 0.210 216 L C 2.643 179.545 176.870 0.052 0.000 1.076 216 L CA 1.032 55.900 54.840 0.045 0.000 0.749 216 L CB -0.644 41.449 42.059 0.056 0.000 0.893 216 L HN 0.262 nan 8.230 nan 0.000 0.432 217 L N -0.278 120.965 121.223 0.033 0.000 2.005 217 L HA -0.158 4.206 4.340 0.041 0.000 0.207 217 L C 2.802 179.709 176.870 0.063 0.000 1.072 217 L CA 2.097 56.963 54.840 0.042 0.000 0.744 217 L CB -0.723 41.331 42.059 -0.009 0.000 0.895 217 L HN 0.482 nan 8.230 nan 0.000 0.433 218 T N -4.376 110.219 114.554 0.068 0.000 3.057 218 T HA 0.190 4.565 4.350 0.041 0.000 0.254 218 T C 1.487 176.199 174.700 0.020 0.000 1.094 218 T CA 0.656 62.790 62.100 0.056 0.000 1.088 218 T CB 0.722 69.624 68.868 0.056 0.000 0.934 218 T HN 0.509 nan 8.240 nan 0.000 0.497 219 G N 1.272 110.086 108.800 0.024 0.000 2.253 219 G HA2 -0.211 3.774 3.960 0.041 0.000 0.251 219 G HA3 -0.211 3.774 3.960 0.041 0.000 0.251 219 G C 0.293 175.194 174.900 0.001 0.000 0.998 219 G CA 0.034 45.144 45.100 0.017 0.000 0.621 219 G HN 0.660 nan 8.290 nan 0.000 0.524 220 R N 0.306 120.793 120.500 -0.023 0.000 2.828 220 R HA 0.597 4.962 4.340 0.041 0.000 0.264 220 R C -0.282 175.963 176.300 -0.093 0.000 1.022 220 R CA -0.257 55.804 56.100 -0.064 0.000 1.021 220 R CB 0.754 30.997 30.300 -0.094 0.000 1.163 220 R HN 0.145 nan 8.270 nan 0.000 0.494 221 T N 2.488 116.942 114.554 -0.166 0.000 2.814 221 T HA 0.023 4.397 4.350 0.041 0.000 0.297 221 T C 1.495 175.997 174.700 -0.330 0.000 0.956 221 T CA -0.275 61.666 62.100 -0.267 0.000 1.123 221 T CB 0.617 69.165 68.868 -0.533 0.000 0.902 221 T HN 0.316 nan 8.240 nan 0.000 0.528 222 L N 3.384 124.391 121.223 -0.361 0.000 1.994 222 L HA 0.151 4.516 4.340 0.041 0.000 0.208 222 L C 0.163 176.656 176.870 -0.628 0.000 1.071 222 L CA 1.909 56.415 54.840 -0.557 0.000 0.745 222 L CB -0.280 41.340 42.059 -0.733 0.000 0.892 222 L HN 0.592 nan 8.230 nan 0.000 0.431 223 F N 0.838 120.630 119.950 -0.263 0.000 2.686 223 F HA 0.404 4.965 4.527 0.056 0.000 0.365 223 F C -2.113 173.421 175.800 -0.443 0.000 1.196 223 F CA -2.863 54.999 58.000 -0.230 0.000 1.198 223 F CB 0.452 39.411 39.000 -0.068 0.000 1.454 223 F HN 0.040 nan 8.300 nan 0.000 0.539 224 P HA 0.198 nan 4.420 nan 0.000 0.209 224 P C 0.782 177.944 177.300 -0.231 0.000 1.843 224 P CA 0.109 62.671 63.100 -0.896 0.000 0.985 224 P CB 0.393 31.660 31.700 -0.721 0.000 1.904 225 G N 1.087 109.928 108.800 0.068 0.000 2.661 225 G HA2 0.203 4.188 3.960 0.041 0.000 0.272 225 G HA3 0.203 4.188 3.960 0.041 0.000 0.272 225 G C 0.730 175.844 174.900 0.356 0.000 1.296 225 G CA 0.509 45.750 45.100 0.235 0.000 0.998 225 G HN 0.344 nan 8.290 nan 0.000 0.553 226 T N -3.854 110.842 114.554 0.237 0.000 3.092 226 T HA 0.269 4.643 4.350 0.041 0.000 0.273 226 T C -0.139 174.636 174.700 0.125 0.000 0.898 226 T CA 0.686 62.901 62.100 0.191 0.000 0.868 226 T CB 0.433 69.381 68.868 0.134 0.000 1.228 226 T HN 0.743 nan 8.240 nan 0.000 0.555 227 D N -0.615 119.865 120.400 0.133 0.000 2.725 227 D HA 0.182 4.846 4.640 0.041 0.000 0.292 227 D C 0.170 176.579 176.300 0.182 0.000 1.288 227 D CA -0.706 53.355 54.000 0.102 0.000 0.784 227 D CB 0.307 41.134 40.800 0.044 0.000 1.308 227 D HN 0.056 nan 8.370 nan 0.000 0.429 228 H N -0.502 118.571 119.070 0.006 0.000 2.387 228 H HA -0.074 4.507 4.556 0.040 0.000 0.299 228 H C 1.834 177.172 175.328 0.017 0.000 1.090 228 H CA 1.489 57.537 56.048 -0.001 0.000 1.332 228 H CB 0.368 30.114 29.762 -0.028 0.000 1.386 228 H HN 0.376 nan 8.280 nan 0.000 0.516 229 I N 0.197 120.853 120.570 0.144 0.000 2.617 229 I HA -0.127 4.068 4.170 0.041 0.000 0.256 229 I C 1.745 177.930 176.117 0.112 0.000 1.167 229 I CA 1.443 62.826 61.300 0.138 0.000 1.469 229 I CB -0.763 37.331 38.000 0.156 0.000 1.098 229 I HN 0.098 nan 8.210 nan 0.000 0.436 230 D N 1.081 121.540 120.400 0.099 0.000 2.149 230 D HA -0.260 4.405 4.640 0.041 0.000 0.201 230 D C 2.170 178.509 176.300 0.064 0.000 0.972 230 D CA 1.365 55.413 54.000 0.081 0.000 0.835 230 D CB -0.019 40.834 40.800 0.088 0.000 0.966 230 D HN 0.314 nan 8.370 nan 0.000 0.476 231 Q N 0.004 119.852 119.800 0.079 0.000 2.084 231 Q HA -0.028 4.337 4.340 0.041 0.000 0.202 231 Q C 2.205 178.163 176.000 -0.070 0.000 0.978 231 Q CA 1.248 57.074 55.803 0.039 0.000 0.844 231 Q CB -0.467 28.309 28.738 0.064 0.000 0.898 231 Q HN 0.414 nan 8.270 nan 0.000 0.426 232 L N -0.379 120.814 121.223 -0.049 0.000 2.109 232 L HA -0.142 4.223 4.340 0.041 0.000 0.207 232 L C 2.113 178.938 176.870 -0.075 0.000 1.086 232 L CA 1.107 55.896 54.840 -0.084 0.000 0.760 232 L CB -0.150 41.888 42.059 -0.034 0.000 0.910 232 L HN 0.170 nan 8.230 nan 0.000 0.437 233 K N -0.027 120.359 120.400 -0.023 0.000 2.026 233 K HA -0.163 4.182 4.320 0.041 0.000 0.208 233 K C 1.997 178.572 176.600 -0.042 0.000 1.048 233 K CA 1.202 57.475 56.287 -0.022 0.000 0.929 233 K CB -0.251 32.257 32.500 0.012 0.000 0.713 233 K HN 0.193 nan 8.250 nan 0.000 0.439 234 L N 0.850 122.048 121.223 -0.042 0.000 2.129 234 L HA -0.227 4.138 4.340 0.041 0.000 0.212 234 L C 2.350 179.135 176.870 -0.141 0.000 1.087 234 L CA 1.157 55.993 54.840 -0.006 0.000 0.757 234 L CB -0.440 41.659 42.059 0.067 0.000 0.896 234 L HN 0.222 nan 8.230 nan 0.000 0.434 235 I N -0.551 119.761 120.570 -0.430 0.000 2.233 235 I HA -0.289 3.905 4.170 0.041 0.000 0.243 235 I C 2.392 178.406 176.117 -0.171 0.000 1.093 235 I CA 1.151 62.038 61.300 -0.689 0.000 1.380 235 I CB -0.117 37.530 38.000 -0.589 0.000 1.067 235 I HN 0.185 nan 8.210 nan 0.000 0.413 236 L N 0.102 121.269 121.223 -0.092 0.000 2.083 236 L HA -0.206 4.158 4.340 0.041 0.000 0.209 236 L C 2.519 179.412 176.870 0.039 0.000 1.083 236 L CA 1.266 56.102 54.840 -0.007 0.000 0.752 236 L CB -0.708 41.337 42.059 -0.024 0.000 0.899 236 L HN 0.206 nan 8.230 nan 0.000 0.433 237 R N -0.398 120.124 120.500 0.037 0.000 2.316 237 R HA -0.176 4.189 4.340 0.041 0.000 0.232 237 R C 1.783 178.151 176.300 0.113 0.000 1.137 237 R CA 1.018 57.156 56.100 0.064 0.000 1.012 237 R CB -0.048 30.286 30.300 0.057 0.000 0.859 237 R HN 0.287 nan 8.270 nan 0.000 0.474 238 L N -1.242 120.090 121.223 0.181 0.000 2.586 238 L HA 0.005 4.370 4.340 0.041 0.000 0.204 238 L C 1.729 178.790 176.870 0.318 0.000 1.053 238 L CA 0.486 55.482 54.840 0.259 0.000 0.856 238 L CB 0.526 42.824 42.059 0.398 0.000 1.192 238 L HN -0.085 nan 8.230 nan 0.000 0.484 239 V N -1.981 118.110 119.914 0.294 0.000 3.506 239 V HA 0.592 4.737 4.120 0.041 0.000 0.263 239 V C 0.959 177.145 176.094 0.154 0.000 1.203 239 V CA 0.240 62.704 62.300 0.273 0.000 1.133 239 V CB -1.171 30.836 31.823 0.307 0.000 0.802 239 V HN 0.561 nan 8.190 nan 0.000 0.459 240 G N 0.776 109.646 108.800 0.117 0.000 2.722 240 G HA2 -0.102 3.883 3.960 0.041 0.000 0.686 240 G HA3 -0.102 3.883 3.960 0.041 0.000 0.686 240 G C -0.190 174.738 174.900 0.047 0.000 1.282 240 G CA -0.072 45.070 45.100 0.070 0.000 0.817 240 G HN 1.353 nan 8.290 nan 0.000 0.605 241 T N 2.735 117.304 114.554 0.025 0.000 2.946 241 T HA 0.472 4.846 4.350 0.041 0.000 0.312 241 T C -0.765 173.946 174.700 0.018 0.000 1.066 241 T CA 0.307 62.414 62.100 0.011 0.000 1.138 241 T CB 0.489 69.355 68.868 -0.003 0.000 1.014 241 T HN 0.724 nan 8.240 nan 0.000 0.544 242 P HA 0.423 nan 4.420 nan 0.000 0.278 242 P C 0.495 177.806 177.300 0.018 0.000 1.258 242 P CA -0.496 62.617 63.100 0.021 0.000 0.811 242 P CB 0.588 32.302 31.700 0.024 0.000 1.063 243 G N -0.421 108.391 108.800 0.020 0.000 2.516 243 G HA2 0.342 4.327 3.960 0.041 0.000 0.276 243 G HA3 0.342 4.327 3.960 0.041 0.000 0.276 243 G C 1.054 175.968 174.900 0.023 0.000 1.390 243 G CA 0.075 45.186 45.100 0.018 0.000 1.050 243 G HN 0.489 nan 8.290 nan 0.000 0.519 244 A N -1.239 121.593 122.820 0.021 0.000 2.014 244 A HA 0.022 4.367 4.320 0.041 0.000 0.218 244 A C 2.065 179.668 177.584 0.032 0.000 1.163 244 A CA 1.765 53.816 52.037 0.023 0.000 0.652 244 A CB -0.559 18.452 19.000 0.017 0.000 0.808 244 A HN 0.794 nan 8.150 nan 0.000 0.449 245 E N 0.667 120.888 120.200 0.035 0.000 2.335 245 E HA -0.356 4.019 4.350 0.041 0.000 0.236 245 E C 1.666 178.305 176.600 0.065 0.000 1.103 245 E CA 2.006 58.434 56.400 0.047 0.000 1.010 245 E CB -0.881 28.847 29.700 0.046 0.000 0.859 245 E HN 0.438 nan 8.360 nan 0.000 0.473 246 L N 0.696 121.961 121.223 0.071 0.000 2.510 246 L HA -0.304 4.060 4.340 0.041 0.000 0.219 246 L C 2.430 179.347 176.870 0.078 0.000 1.109 246 L CA 2.549 57.439 54.840 0.084 0.000 0.852 246 L CB -1.242 40.850 42.059 0.055 0.000 0.911 246 L HN 0.414 nan 8.230 nan 0.000 0.454 247 L N -0.855 120.400 121.223 0.053 0.000 2.211 247 L HA -0.320 4.045 4.340 0.041 0.000 0.216 247 L C 2.439 179.334 176.870 0.042 0.000 1.092 247 L CA 1.749 56.610 54.840 0.035 0.000 0.767 247 L CB -0.718 41.358 42.059 0.028 0.000 0.894 247 L HN 0.319 nan 8.230 nan 0.000 0.437 248 K N 0.708 121.167 120.400 0.099 0.000 2.173 248 K HA -0.220 4.125 4.320 0.041 0.000 0.207 248 K C 1.609 178.247 176.600 0.063 0.000 1.046 248 K CA 1.302 57.689 56.287 0.166 0.000 0.929 248 K CB -0.112 32.579 32.500 0.317 0.000 0.720 248 K HN 0.167 nan 8.250 nan 0.000 0.453 249 K N 2.176 122.568 120.400 -0.013 0.000 3.165 249 K HA 0.032 4.376 4.320 0.041 0.000 0.270 249 K C 1.061 177.460 176.600 -0.334 0.000 1.111 249 K CA -0.031 56.038 56.287 -0.363 0.000 1.216 249 K CB -0.291 32.150 32.500 -0.098 0.000 1.229 249 K HN 0.205 nan 8.250 nan 0.000 0.435 250 I N -2.603 117.804 120.570 -0.271 0.000 2.361 250 I HA -0.210 3.984 4.170 0.041 0.000 0.251 250 I C 1.653 177.618 176.117 -0.253 0.000 1.133 250 I CA 0.622 61.807 61.300 -0.192 0.000 1.413 250 I CB -0.562 37.364 38.000 -0.123 0.000 1.073 250 I HN 0.104 nan 8.210 nan 0.000 0.424 251 S N 0.115 115.562 115.700 -0.422 0.000 2.432 251 S HA -0.243 4.252 4.470 0.041 0.000 0.243 251 S C 1.227 175.671 174.600 -0.261 0.000 1.069 251 S CA 1.984 59.935 58.200 -0.415 0.000 1.047 251 S CB -0.411 62.338 63.200 -0.752 0.000 0.854 251 S HN 0.628 nan 8.310 nan 0.000 0.474 252 S N -0.435 115.117 115.700 -0.246 0.000 2.461 252 S HA 0.312 4.807 4.470 0.041 0.000 0.216 252 S C -0.155 174.388 174.600 -0.096 0.000 1.201 252 S CA -0.644 57.476 58.200 -0.134 0.000 1.171 252 S CB 0.775 63.915 63.200 -0.101 0.000 1.169 252 S HN 0.261 nan 8.310 nan 0.000 0.456 253 E N 1.209 121.364 120.200 -0.074 0.000 2.502 253 E HA 0.000 4.375 4.350 0.041 0.000 0.194 253 E C 1.558 178.146 176.600 -0.019 0.000 1.062 253 E CA 0.534 56.906 56.400 -0.046 0.000 0.867 253 E CB 0.289 29.963 29.700 -0.043 0.000 0.888 253 E HN 0.636 nan 8.360 nan 0.000 0.510 254 S N -0.851 114.839 115.700 -0.017 0.000 2.497 254 S HA 0.222 4.717 4.470 0.041 0.000 0.218 254 S C 1.968 176.585 174.600 0.028 0.000 1.023 254 S CA 0.179 58.379 58.200 0.001 0.000 0.913 254 S CB 0.507 63.697 63.200 -0.017 0.000 0.800 254 S HN 0.203 nan 8.310 nan 0.000 0.505 255 A N 2.284 125.117 122.820 0.022 0.000 1.984 255 A HA 0.257 4.602 4.320 0.041 0.000 0.214 255 A C 2.181 179.817 177.584 0.086 0.000 1.173 255 A CA 0.872 52.948 52.037 0.066 0.000 0.673 255 A CB -0.552 18.470 19.000 0.036 0.000 0.830 255 A HN 0.537 nan 8.150 nan 0.000 0.453 256 R N 0.693 121.215 120.500 0.036 0.000 2.080 256 R HA -0.180 4.184 4.340 0.041 0.000 0.236 256 R C 1.442 177.767 176.300 0.043 0.000 1.137 256 R CA 2.360 58.477 56.100 0.029 0.000 0.943 256 R CB -0.509 29.790 30.300 -0.002 0.000 0.846 256 R HN 0.537 nan 8.270 nan 0.000 0.431 257 N N -0.932 117.797 118.700 0.050 0.000 2.459 257 N HA -0.140 4.625 4.740 0.041 0.000 0.181 257 N C 0.952 176.507 175.510 0.075 0.000 1.046 257 N CA 0.868 53.947 53.050 0.048 0.000 0.904 257 N CB -0.152 38.361 38.487 0.044 0.000 0.964 257 N HN 0.307 nan 8.380 nan 0.000 0.444 258 Y N 0.913 121.211 120.300 -0.005 0.000 2.519 258 Y HA 0.092 4.666 4.550 0.040 0.000 0.287 258 Y C 1.638 177.538 175.900 -0.000 0.000 1.128 258 Y CA 0.292 58.391 58.100 -0.002 0.000 1.282 258 Y CB 0.056 38.515 38.460 -0.001 0.000 1.027 258 Y HN 0.129 nan 8.280 nan 0.000 0.551 259 I N -1.751 118.796 120.570 -0.039 0.000 2.867 259 I HA -0.024 4.171 4.170 0.041 0.000 0.265 259 I C 1.676 177.732 176.117 -0.101 0.000 1.162 259 I CA 1.128 62.373 61.300 -0.092 0.000 1.471 259 I CB -0.557 37.440 38.000 -0.006 0.000 1.123 259 I HN -0.012 nan 8.210 nan 0.000 0.440 260 Q N 1.225 120.989 119.800 -0.060 0.000 2.378 260 Q HA -0.032 4.333 4.340 0.041 0.000 0.205 260 Q C 2.161 178.118 176.000 -0.072 0.000 0.954 260 Q CA 1.292 57.067 55.803 -0.047 0.000 0.901 260 Q CB -0.133 28.594 28.738 -0.018 0.000 0.981 260 Q HN 0.781 nan 8.270 nan 0.000 0.483 261 S N -0.474 115.154 115.700 -0.120 0.000 2.478 261 S HA 0.032 4.527 4.470 0.041 0.000 0.222 261 S C 0.697 175.181 174.600 -0.193 0.000 1.008 261 S CA -0.269 57.849 58.200 -0.138 0.000 0.928 261 S CB 0.079 63.202 63.200 -0.128 0.000 0.781 261 S HN 0.081 nan 8.310 nan 0.000 0.518 262 L N 3.596 124.663 121.223 -0.260 0.000 2.453 262 L HA 0.280 4.645 4.340 0.041 0.000 0.272 262 L C 1.171 177.967 176.870 -0.123 0.000 1.182 262 L CA 0.417 55.117 54.840 -0.233 0.000 0.858 262 L CB 0.264 42.175 42.059 -0.248 0.000 1.120 262 L HN 0.395 nan 8.230 nan 0.000 0.474 263 T N 3.680 118.177 114.554 -0.096 0.000 2.939 263 T HA -0.025 4.350 4.350 0.041 0.000 0.312 263 T C 0.235 174.908 174.700 -0.044 0.000 1.064 263 T CA -0.419 61.647 62.100 -0.057 0.000 1.136 263 T CB 0.167 69.009 68.868 -0.042 0.000 1.035 263 T HN 0.483 nan 8.240 nan 0.000 0.538 264 Q N 3.695 123.477 119.800 -0.030 0.000 2.293 264 Q HA 0.242 4.607 4.340 0.041 0.000 0.263 264 Q C -0.252 175.742 176.000 -0.009 0.000 1.002 264 Q CA -0.011 55.780 55.803 -0.019 0.000 0.910 264 Q CB 0.991 29.721 28.738 -0.014 0.000 1.185 264 Q HN 0.632 nan 8.270 nan 0.000 0.401 265 M N 4.914 124.512 119.600 -0.003 0.000 2.125 265 M HA 0.370 4.875 4.480 0.041 0.000 0.321 265 M C -2.322 173.990 176.300 0.019 0.000 0.983 265 M CA -2.449 52.856 55.300 0.008 0.000 0.934 265 M CB 1.363 33.970 32.600 0.010 0.000 1.542 265 M HN 0.184 nan 8.290 nan 0.000 0.424 266 P HA 0.139 nan 4.420 nan 0.000 0.271 266 P C -0.584 176.745 177.300 0.048 0.000 1.218 266 P CA -0.347 62.771 63.100 0.029 0.000 0.780 266 P CB 0.677 32.391 31.700 0.024 0.000 0.901 267 K N 3.653 124.084 120.400 0.051 0.000 2.339 267 K HA 0.204 4.548 4.320 0.041 0.000 0.286 267 K C 0.170 176.824 176.600 0.091 0.000 1.050 267 K CA 0.063 56.397 56.287 0.077 0.000 0.956 267 K CB -0.080 32.450 32.500 0.049 0.000 0.990 267 K HN 0.301 nan 8.250 nan 0.000 0.475 268 M N 3.302 122.991 119.600 0.148 0.000 2.242 268 M HA 0.091 4.596 4.480 0.041 0.000 0.344 268 M C 0.411 176.839 176.300 0.213 0.000 1.140 268 M CA -0.056 55.339 55.300 0.158 0.000 1.160 268 M CB 0.695 33.387 32.600 0.152 0.000 1.491 268 M HN 0.699 nan 8.290 nan 0.000 0.459 269 N N 1.737 120.530 118.700 0.155 0.000 2.442 269 N HA 0.029 4.794 4.740 0.041 0.000 0.265 269 N C 0.158 175.855 175.510 0.310 0.000 1.138 269 N CA -0.133 53.016 53.050 0.165 0.000 0.956 269 N CB 0.616 39.155 38.487 0.087 0.000 1.067 269 N HN 0.336 nan 8.380 nan 0.000 0.474 270 F N 2.750 122.747 119.950 0.077 0.000 2.269 270 F HA -0.061 4.495 4.527 0.049 0.000 0.301 270 F C 2.342 178.250 175.800 0.181 0.000 1.082 270 F CA 0.616 58.718 58.000 0.170 0.000 1.360 270 F CB -0.916 38.186 39.000 0.170 0.000 1.041 270 F HN 0.664 nan 8.300 nan 0.000 0.512 271 A N -0.618 122.367 122.820 0.275 0.000 2.209 271 A HA -0.086 4.258 4.320 0.041 0.000 0.212 271 A C 1.650 179.292 177.584 0.096 0.000 1.158 271 A CA 1.121 53.255 52.037 0.162 0.000 0.742 271 A CB -0.569 18.493 19.000 0.103 0.000 0.790 271 A HN 0.276 nan 8.150 nan 0.000 0.472 272 N N -1.359 117.387 118.700 0.076 0.000 2.205 272 N HA 0.140 4.905 4.740 0.041 0.000 0.201 272 N C 1.002 176.476 175.510 -0.060 0.000 1.128 272 N CA 0.600 53.657 53.050 0.013 0.000 0.867 272 N CB 0.859 39.356 38.487 0.018 0.000 0.996 272 N HN 0.234 nan 8.380 nan 0.000 0.503 273 V N -0.832 119.013 119.914 -0.114 0.000 3.013 273 V HA 0.242 4.386 4.120 0.041 0.000 0.238 273 V C -0.111 175.659 176.094 -0.539 0.000 1.161 273 V CA 0.487 62.555 62.300 -0.386 0.000 1.170 273 V CB 0.066 31.515 31.823 -0.623 0.000 0.917 273 V HN -0.031 nan 8.190 nan 0.000 0.478 274 F N 2.205 122.094 119.950 -0.101 0.000 2.509 274 F HA 0.434 4.978 4.527 0.027 0.000 0.344 274 F C 0.249 176.014 175.800 -0.059 0.000 1.197 274 F CA -0.652 57.287 58.000 -0.100 0.000 1.294 274 F CB -0.129 38.794 39.000 -0.128 0.000 1.643 274 F HN -0.053 nan 8.300 nan 0.000 0.596 275 I N 2.021 122.610 120.570 0.032 0.000 2.581 275 I HA 0.158 4.353 4.170 0.041 0.000 0.285 275 I C 1.330 177.470 176.117 0.038 0.000 1.129 275 I CA 0.340 61.654 61.300 0.024 0.000 1.397 275 I CB -0.267 37.725 38.000 -0.013 0.000 1.399 275 I HN 0.789 nan 8.210 nan 0.000 0.537 276 G N 4.835 113.659 108.800 0.039 0.000 2.213 276 G HA2 -0.177 3.808 3.960 0.041 0.000 0.236 276 G HA3 -0.177 3.808 3.960 0.041 0.000 0.236 276 G C 0.565 175.487 174.900 0.037 0.000 0.991 276 G CA 0.002 45.121 45.100 0.032 0.000 0.629 276 G HN 0.988 nan 8.290 nan 0.000 0.517 277 A N 0.377 123.229 122.820 0.052 0.000 2.531 277 A HA 0.461 4.806 4.320 0.041 0.000 0.236 277 A C 0.831 178.419 177.584 0.007 0.000 1.062 277 A CA 0.528 52.581 52.037 0.026 0.000 0.760 277 A CB 0.099 19.106 19.000 0.012 0.000 0.995 277 A HN 0.772 nan 8.150 nan 0.000 0.501 278 N N 2.217 120.917 118.700 0.000 0.000 2.223 278 N HA -0.050 4.715 4.740 0.041 0.000 0.271 278 N C -1.566 173.913 175.510 -0.050 0.000 1.315 278 N CA -0.837 52.210 53.050 -0.004 0.000 0.835 278 N CB 0.701 39.212 38.487 0.040 0.000 1.066 278 N HN 0.267 nan 8.380 nan 0.000 0.486 279 P HA -0.144 nan 4.420 nan 0.000 0.217 279 P C 1.596 178.862 177.300 -0.058 0.000 1.148 279 P CA 0.999 64.083 63.100 -0.027 0.000 0.828 279 P CB 0.253 31.951 31.700 -0.003 0.000 0.783 280 L N -1.423 119.767 121.223 -0.055 0.000 2.131 280 L HA -0.145 4.220 4.340 0.041 0.000 0.210 280 L C 2.368 179.043 176.870 -0.325 0.000 1.092 280 L CA 1.602 56.414 54.840 -0.046 0.000 0.759 280 L CB -1.005 41.111 42.059 0.095 0.000 0.903 280 L HN 0.008 nan 8.230 nan 0.000 0.435 281 A N -0.572 121.873 122.820 -0.626 0.000 1.898 281 A HA -0.090 4.254 4.320 0.041 0.000 0.214 281 A C 2.310 179.557 177.584 -0.561 0.000 1.183 281 A CA 1.049 52.457 52.037 -1.048 0.000 0.622 281 A CB -0.613 17.871 19.000 -0.860 0.000 0.824 281 A HN 0.143 nan 8.150 nan 0.000 0.444 282 V N 0.518 120.233 119.914 -0.331 0.000 2.343 282 V HA -0.263 3.882 4.120 0.041 0.000 0.247 282 V C 2.281 178.321 176.094 -0.090 0.000 1.051 282 V CA 2.541 64.734 62.300 -0.179 0.000 1.036 282 V CB -0.749 31.049 31.823 -0.041 0.000 0.654 282 V HN 0.657 nan 8.190 nan 0.000 0.451 283 D N -0.512 119.831 120.400 -0.094 0.000 2.158 283 D HA -0.203 4.462 4.640 0.041 0.000 0.197 283 D C 1.910 178.146 176.300 -0.106 0.000 0.995 283 D CA 1.344 55.317 54.000 -0.044 0.000 0.846 283 D CB -0.079 40.751 40.800 0.050 0.000 0.941 283 D HN 0.343 nan 8.370 nan 0.000 0.456 284 L N -0.126 120.912 121.223 -0.309 0.000 2.072 284 L HA 0.025 4.390 4.340 0.041 0.000 0.205 284 L C 2.022 178.734 176.870 -0.263 0.000 1.079 284 L CA 1.196 55.734 54.840 -0.503 0.000 0.752 284 L CB -0.316 41.229 42.059 -0.856 0.000 0.906 284 L HN 0.129 nan 8.230 nan 0.000 0.436 285 L N -0.501 120.585 121.223 -0.228 0.000 2.079 285 L HA -0.256 4.109 4.340 0.041 0.000 0.210 285 L C 2.494 179.391 176.870 0.045 0.000 1.081 285 L CA 1.594 56.366 54.840 -0.114 0.000 0.752 285 L CB -0.464 41.482 42.059 -0.189 0.000 0.896 285 L HN 0.402 nan 8.230 nan 0.000 0.433 286 E N 0.065 120.256 120.200 -0.016 0.000 2.204 286 E HA -0.186 4.189 4.350 0.041 0.000 0.194 286 E C 1.796 178.306 176.600 -0.150 0.000 0.989 286 E CA 0.888 57.139 56.400 -0.249 0.000 0.824 286 E CB 0.246 29.734 29.700 -0.353 0.000 0.756 286 E HN 0.372 nan 8.360 nan 0.000 0.477 287 K N -0.741 119.609 120.400 -0.084 0.000 2.426 287 K HA 0.082 4.426 4.320 0.041 0.000 0.193 287 K C 1.460 178.051 176.600 -0.016 0.000 1.028 287 K CA 0.349 56.614 56.287 -0.038 0.000 1.047 287 K CB 0.308 32.805 32.500 -0.006 0.000 0.821 287 K HN 0.210 nan 8.250 nan 0.000 0.513 288 M N 0.020 119.597 119.600 -0.039 0.000 2.567 288 M HA 0.115 4.620 4.480 0.041 0.000 0.261 288 M C 0.733 176.982 176.300 -0.084 0.000 1.180 288 M CA 0.570 55.844 55.300 -0.043 0.000 1.143 288 M CB 0.651 33.194 32.600 -0.094 0.000 1.319 288 M HN -0.044 nan 8.290 nan 0.000 0.490 289 L N 1.932 123.101 121.223 -0.089 0.000 3.084 289 L HA 0.287 4.651 4.340 0.041 0.000 0.238 289 L C -0.249 176.717 176.870 0.159 0.000 1.327 289 L CA -0.701 54.019 54.840 -0.199 0.000 1.094 289 L CB -0.158 41.821 42.059 -0.132 0.000 1.477 289 L HN -0.004 nan 8.230 nan 0.000 0.514 290 V N -1.949 118.108 119.914 0.239 0.000 2.472 290 V HA 0.321 4.466 4.120 0.041 0.000 0.290 290 V C 1.152 177.463 176.094 0.361 0.000 1.037 290 V CA -0.617 61.826 62.300 0.238 0.000 0.908 290 V CB 1.721 33.602 31.823 0.097 0.000 0.985 290 V HN 0.392 nan 8.190 nan 0.000 0.454 291 L N 1.500 122.866 121.223 0.239 0.000 2.141 291 L HA 0.112 4.476 4.340 0.041 0.000 0.209 291 L C 1.282 178.127 176.870 -0.042 0.000 1.094 291 L CA 1.077 55.945 54.840 0.046 0.000 0.763 291 L CB -0.506 41.546 42.059 -0.013 0.000 0.908 291 L HN 0.781 nan 8.230 nan 0.000 0.437 292 D N 0.428 120.827 120.400 -0.000 0.000 2.338 292 D HA 0.011 4.675 4.640 0.041 0.000 0.255 292 D C 1.317 177.600 176.300 -0.027 0.000 1.237 292 D CA 0.288 54.266 54.000 -0.036 0.000 0.883 292 D CB 1.144 41.938 40.800 -0.010 0.000 1.087 292 D HN 0.148 nan 8.370 nan 0.000 0.485 293 S N 2.509 118.156 115.700 -0.088 0.000 2.515 293 S HA -0.132 4.363 4.470 0.041 0.000 0.231 293 S C 1.050 175.633 174.600 -0.028 0.000 0.987 293 S CA 0.341 58.504 58.200 -0.062 0.000 0.936 293 S CB 0.074 63.191 63.200 -0.138 0.000 0.766 293 S HN 0.443 nan 8.310 nan 0.000 0.528 294 D N 2.660 123.044 120.400 -0.028 0.000 2.117 294 D HA -0.043 4.621 4.640 0.041 0.000 0.198 294 D C 1.536 177.841 176.300 0.009 0.000 0.982 294 D CA 1.136 55.132 54.000 -0.006 0.000 0.828 294 D CB -0.237 40.562 40.800 -0.002 0.000 0.967 294 D HN 0.579 nan 8.370 nan 0.000 0.464 295 K N 0.310 120.718 120.400 0.013 0.000 2.444 295 K HA 0.113 4.457 4.320 0.041 0.000 0.193 295 K C 0.902 177.522 176.600 0.033 0.000 1.024 295 K CA -0.240 56.060 56.287 0.021 0.000 1.077 295 K CB 0.663 33.174 32.500 0.018 0.000 0.833 295 K HN -0.052 nan 8.250 nan 0.000 0.517 296 R N 2.020 122.545 120.500 0.042 0.000 2.438 296 R HA 0.194 4.559 4.340 0.041 0.000 0.287 296 R C -0.102 176.231 176.300 0.055 0.000 1.077 296 R CA -0.237 55.901 56.100 0.063 0.000 1.034 296 R CB 0.475 30.833 30.300 0.096 0.000 0.993 296 R HN 0.109 nan 8.270 nan 0.000 0.459 297 I N 3.449 124.052 120.570 0.056 0.000 2.752 297 I HA -0.071 4.124 4.170 0.041 0.000 0.287 297 I C 0.654 176.811 176.117 0.067 0.000 1.188 297 I CA 0.518 61.854 61.300 0.060 0.000 1.427 297 I CB 0.875 38.913 38.000 0.062 0.000 1.365 297 I HN 0.758 nan 8.210 nan 0.000 0.585 298 T N 3.962 118.557 114.554 0.068 0.000 2.849 298 T HA 0.401 4.775 4.350 0.041 0.000 0.284 298 T C 1.153 175.902 174.700 0.082 0.000 1.004 298 T CA -0.150 61.997 62.100 0.077 0.000 1.021 298 T CB 1.621 70.530 68.868 0.068 0.000 1.013 298 T HN 0.742 nan 8.240 nan 0.000 0.527 299 A N 2.156 125.037 122.820 0.101 0.000 1.859 299 A HA 0.037 4.381 4.320 0.041 0.000 0.217 299 A C 2.734 180.331 177.584 0.023 0.000 1.198 299 A CA 2.593 54.656 52.037 0.043 0.000 0.629 299 A CB -1.726 17.283 19.000 0.015 0.000 0.830 299 A HN 1.425 nan 8.150 nan 0.000 0.446 300 A N -0.676 122.172 122.820 0.047 0.000 1.884 300 A HA -0.309 4.035 4.320 0.041 0.000 0.219 300 A C 2.135 179.752 177.584 0.056 0.000 1.197 300 A CA 2.087 54.155 52.037 0.051 0.000 0.637 300 A CB -0.862 18.177 19.000 0.064 0.000 0.827 300 A HN 0.711 nan 8.150 nan 0.000 0.450 301 Q N -0.699 119.141 119.800 0.066 0.000 2.124 301 Q HA -0.065 4.300 4.340 0.041 0.000 0.202 301 Q C 2.390 178.456 176.000 0.109 0.000 0.977 301 Q CA 1.354 57.204 55.803 0.078 0.000 0.850 301 Q CB -0.452 28.333 28.738 0.080 0.000 0.901 301 Q HN 0.689 nan 8.270 nan 0.000 0.429 302 A N 1.205 124.094 122.820 0.115 0.000 1.908 302 A HA -0.163 4.182 4.320 0.041 0.000 0.218 302 A C 2.098 179.820 177.584 0.230 0.000 1.181 302 A CA 1.133 53.283 52.037 0.188 0.000 0.627 302 A CB -0.727 18.352 19.000 0.131 0.000 0.818 302 A HN 0.308 nan 8.150 nan 0.000 0.445 303 L N -0.903 120.342 121.223 0.036 0.000 2.187 303 L HA -0.213 4.152 4.340 0.041 0.000 0.213 303 L C 2.849 179.571 176.870 -0.247 0.000 1.100 303 L CA 0.964 55.769 54.840 -0.059 0.000 0.765 303 L CB -0.326 41.709 42.059 -0.041 0.000 0.904 303 L HN 0.453 nan 8.230 nan 0.000 0.437 304 A N -2.195 120.524 122.820 -0.169 0.000 2.123 304 A HA -0.098 4.247 4.320 0.041 0.000 0.214 304 A C 1.144 178.742 177.584 0.024 0.000 1.152 304 A CA 0.057 51.968 52.037 -0.209 0.000 0.728 304 A CB -0.556 18.427 19.000 -0.029 0.000 0.814 304 A HN 0.340 nan 8.150 nan 0.000 0.464 305 H N 0.176 119.311 119.070 0.108 0.000 3.001 305 H HA 0.229 4.812 4.556 0.045 0.000 0.334 305 H C 1.399 176.801 175.328 0.124 0.000 1.034 305 H CA 0.499 56.630 56.048 0.139 0.000 1.420 305 H CB 1.023 30.902 29.762 0.195 0.000 1.405 305 H HN 0.168 nan 8.280 nan 0.000 0.593 306 A N 5.409 128.076 122.820 -0.255 0.000 2.067 306 A HA -0.222 4.123 4.320 0.041 0.000 0.219 306 A C 1.972 179.603 177.584 0.078 0.000 1.158 306 A CA 0.874 52.876 52.037 -0.059 0.000 0.661 306 A CB -0.780 18.143 19.000 -0.129 0.000 0.801 306 A HN 0.856 nan 8.150 nan 0.000 0.452 307 Y N -0.053 120.249 120.300 0.004 0.000 2.173 307 Y HA -0.266 4.302 4.550 0.031 0.000 0.282 307 Y C 1.051 176.770 175.900 -0.302 0.000 1.192 307 Y CA 1.577 59.542 58.100 -0.225 0.000 1.176 307 Y CB -0.509 37.646 38.460 -0.507 0.000 0.969 307 Y HN 0.350 nan 8.280 nan 0.000 0.519 308 F N -1.084 118.974 119.950 0.180 0.000 2.660 308 F HA 0.376 4.922 4.527 0.032 0.000 0.302 308 F C 1.997 177.834 175.800 0.062 0.000 1.103 308 F CA 0.060 58.118 58.000 0.097 0.000 1.340 308 F CB -1.026 38.115 39.000 0.234 0.000 1.048 308 F HN 0.057 nan 8.300 nan 0.000 0.551 309 A N 0.316 123.213 122.820 0.128 0.000 1.881 309 A HA -0.357 3.988 4.320 0.041 0.000 0.219 309 A C 2.271 179.839 177.584 -0.027 0.000 1.215 309 A CA 2.336 54.415 52.037 0.070 0.000 0.648 309 A CB -1.004 18.003 19.000 0.012 0.000 0.832 309 A HN 0.445 nan 8.150 nan 0.000 0.455 310 Q N -2.275 117.419 119.800 -0.176 0.000 2.217 310 Q HA -0.250 4.115 4.340 0.041 0.000 0.209 310 Q C 1.358 176.994 176.000 -0.606 0.000 0.988 310 Q CA 2.362 57.893 55.803 -0.453 0.000 0.878 310 Q CB -0.163 28.157 28.738 -0.697 0.000 0.909 310 Q HN 0.871 nan 8.270 nan 0.000 0.424 311 Y N -2.919 117.292 120.300 -0.149 0.000 2.444 311 Y HA 0.156 4.734 4.550 0.046 0.000 0.252 311 Y C 0.282 175.986 175.900 -0.326 0.000 1.091 311 Y CA -0.353 57.532 58.100 -0.359 0.000 1.276 311 Y CB 0.176 38.175 38.460 -0.768 0.000 1.170 311 Y HN 0.096 nan 8.280 nan 0.000 0.517 312 H N 2.017 121.045 119.070 -0.071 0.000 3.026 312 H HA 0.218 4.799 4.556 0.041 0.000 0.289 312 H C -0.981 174.415 175.328 0.113 0.000 1.022 312 H CA -0.033 56.086 56.048 0.118 0.000 1.477 312 H CB 0.173 30.061 29.762 0.210 0.000 1.510 312 H HN 0.052 nan 8.280 nan 0.000 0.535 313 D N 6.575 126.858 120.400 -0.194 0.000 2.336 313 D HA 0.182 4.847 4.640 0.041 0.000 0.248 313 D C -2.097 174.090 176.300 -0.189 0.000 1.326 313 D CA -2.076 51.785 54.000 -0.231 0.000 0.973 313 D CB 1.490 42.264 40.800 -0.044 0.000 1.255 313 D HN 0.308 nan 8.370 nan 0.000 0.558 314 P HA -0.144 nan 4.420 nan 0.000 0.218 314 P C 0.602 177.907 177.300 0.009 0.000 1.154 314 P CA 1.124 64.182 63.100 -0.071 0.000 0.872 314 P CB 0.364 32.043 31.700 -0.036 0.000 0.790 315 D N -1.650 118.744 120.400 -0.010 0.000 2.348 315 D HA -0.088 4.577 4.640 0.041 0.000 0.216 315 D C 0.723 177.038 176.300 0.025 0.000 0.970 315 D CA 1.019 55.027 54.000 0.014 0.000 0.889 315 D CB -0.436 40.367 40.800 0.005 0.000 0.912 315 D HN 0.181 nan 8.370 nan 0.000 0.524 316 D N 0.357 120.778 120.400 0.034 0.000 2.670 316 D HA 0.081 4.746 4.640 0.041 0.000 0.255 316 D C -0.501 175.842 176.300 0.073 0.000 1.286 316 D CA -0.069 53.957 54.000 0.042 0.000 0.830 316 D CB 0.135 40.962 40.800 0.044 0.000 1.065 316 D HN 0.082 nan 8.370 nan 0.000 0.486 317 E N 1.617 121.872 120.200 0.092 0.000 3.406 317 E HA 0.194 4.569 4.350 0.041 0.000 0.210 317 E C -2.305 174.385 176.600 0.149 0.000 1.167 317 E CA -1.511 54.967 56.400 0.129 0.000 1.132 317 E CB 1.518 31.306 29.700 0.147 0.000 1.309 317 E HN 0.209 nan 8.360 nan 0.000 0.424 318 P HA 0.098 nan 4.420 nan 0.000 0.274 318 P C -0.090 177.379 177.300 0.283 0.000 1.246 318 P CA -0.314 62.904 63.100 0.197 0.000 0.795 318 P CB 1.438 33.240 31.700 0.171 0.000 1.006 319 V N 0.239 120.270 119.914 0.195 0.000 2.975 319 V HA 0.610 4.755 4.120 0.041 0.000 0.318 319 V C 0.401 176.516 176.094 0.034 0.000 1.077 319 V CA -0.696 61.654 62.300 0.082 0.000 1.000 319 V CB 1.593 33.440 31.823 0.040 0.000 1.066 319 V HN 0.859 nan 8.190 nan 0.000 0.452 320 A N 2.000 124.653 122.820 -0.279 0.000 2.252 320 A HA 0.583 4.928 4.320 0.041 0.000 0.305 320 A C -0.335 177.232 177.584 -0.027 0.000 1.097 320 A CA -0.540 51.283 52.037 -0.357 0.000 0.849 320 A CB 0.427 18.915 19.000 -0.853 0.000 1.142 320 A HN 0.803 nan 8.150 nan 0.000 0.499 321 D N -0.041 120.439 120.400 0.133 0.000 2.383 321 D HA 0.437 5.102 4.640 0.041 0.000 0.248 321 D C -2.318 174.041 176.300 0.099 0.000 1.170 321 D CA -0.909 53.185 54.000 0.156 0.000 0.977 321 D CB 0.193 41.125 40.800 0.220 0.000 1.120 321 D HN 0.173 nan 8.370 nan 0.000 0.481 322 P HA 0.104 nan 4.420 nan 0.000 0.265 322 P C -0.538 176.755 177.300 -0.012 0.000 1.222 322 P CA 0.110 63.223 63.100 0.021 0.000 0.767 322 P CB 0.205 31.923 31.700 0.029 0.000 0.801 323 T N -0.759 113.762 114.554 -0.056 0.000 2.907 323 T HA 0.448 4.823 4.350 0.041 0.000 0.290 323 T C -0.873 173.817 174.700 -0.018 0.000 1.066 323 T CA -0.880 61.158 62.100 -0.103 0.000 1.012 323 T CB 1.669 70.372 68.868 -0.274 0.000 1.184 323 T HN 0.054 nan 8.240 nan 0.000 0.522 324 D N 1.210 121.623 120.400 0.021 0.000 2.427 324 D HA 0.271 4.936 4.640 0.041 0.000 0.226 324 D C 0.504 176.895 176.300 0.151 0.000 1.076 324 D CA -0.348 53.702 54.000 0.082 0.000 0.849 324 D CB 1.653 42.518 40.800 0.108 0.000 1.052 324 D HN 0.429 nan 8.370 nan 0.000 0.515 325 Q N 1.104 120.955 119.800 0.086 0.000 2.392 325 Q HA -0.033 4.332 4.340 0.041 0.000 0.203 325 Q C 1.860 177.748 176.000 -0.186 0.000 0.917 325 Q CA 0.080 55.876 55.803 -0.012 0.000 0.939 325 Q CB 0.177 28.920 28.738 0.008 0.000 1.063 325 Q HN 0.567 nan 8.270 nan 0.000 0.516 326 S N 1.791 117.481 115.700 -0.017 0.000 2.457 326 S HA -0.336 4.159 4.470 0.041 0.000 0.269 326 S C 1.760 176.362 174.600 0.003 0.000 1.139 326 S CA 2.131 60.333 58.200 0.003 0.000 1.176 326 S CB -1.595 61.657 63.200 0.087 0.000 1.088 326 S HN 0.597 nan 8.310 nan 0.000 0.443 327 F N 2.348 122.383 119.950 0.143 0.000 2.236 327 F HA -0.009 4.542 4.527 0.040 0.000 0.302 327 F C 2.226 178.180 175.800 0.257 0.000 1.073 327 F CA 1.393 59.531 58.000 0.229 0.000 1.336 327 F CB -0.656 38.589 39.000 0.407 0.000 1.040 327 F HN 0.059 nan 8.300 nan 0.000 0.507 328 E N 1.145 120.756 120.200 -0.982 0.000 2.130 328 E HA -0.201 4.173 4.350 0.041 0.000 0.196 328 E C 2.162 178.652 176.600 -0.183 0.000 0.998 328 E CA 1.773 57.707 56.400 -0.778 0.000 0.806 328 E CB -0.478 28.748 29.700 -0.789 0.000 0.738 328 E HN 0.641 nan 8.360 nan 0.000 0.459 329 S N -0.112 115.514 115.700 -0.123 0.000 2.634 329 S HA 0.204 4.698 4.470 0.041 0.000 0.221 329 S C 0.674 175.306 174.600 0.054 0.000 0.952 329 S CA -0.315 57.867 58.200 -0.031 0.000 0.930 329 S CB 0.225 63.386 63.200 -0.064 0.000 0.780 329 S HN -0.004 nan 8.310 nan 0.000 0.498 330 R N 1.828 122.416 120.500 0.147 0.000 2.404 330 R HA 0.419 4.784 4.340 0.041 0.000 0.291 330 R C -1.009 175.427 176.300 0.226 0.000 1.025 330 R CA -0.416 55.772 56.100 0.145 0.000 0.991 330 R CB 0.596 30.956 30.300 0.100 0.000 1.053 330 R HN 0.234 nan 8.270 nan 0.000 0.479 331 D N 4.194 124.661 120.400 0.112 0.000 2.441 331 D HA 0.277 4.942 4.640 0.041 0.000 0.231 331 D C -0.981 175.319 176.300 0.001 0.000 1.073 331 D CA -0.408 53.670 54.000 0.131 0.000 0.850 331 D CB 0.442 41.297 40.800 0.090 0.000 1.062 331 D HN 0.298 nan 8.370 nan 0.000 0.524 332 L N 1.744 122.929 121.223 -0.064 0.000 2.323 332 L HA 0.561 4.925 4.340 0.041 0.000 0.265 332 L C -0.053 176.759 176.870 -0.096 0.000 1.012 332 L CA -1.673 52.988 54.840 -0.297 0.000 0.820 332 L CB 1.128 42.676 42.059 -0.852 0.000 1.334 332 L HN 0.285 nan 8.230 nan 0.000 0.427 333 L N 0.966 122.133 121.223 -0.092 0.000 2.472 333 L HA 0.220 4.584 4.340 0.041 0.000 0.260 333 L C 1.169 178.099 176.870 0.099 0.000 1.209 333 L CA 0.448 55.304 54.840 0.027 0.000 0.817 333 L CB 0.271 42.328 42.059 -0.004 0.000 1.106 333 L HN 0.562 nan 8.230 nan 0.000 0.479 334 I N 0.744 121.424 120.570 0.183 0.000 2.181 334 I HA -0.342 3.853 4.170 0.041 0.000 0.247 334 I C 1.353 177.548 176.117 0.131 0.000 1.081 334 I CA 1.741 63.179 61.300 0.231 0.000 1.340 334 I CB -0.193 37.901 38.000 0.157 0.000 1.036 334 I HN 0.753 nan 8.210 nan 0.000 0.417 335 D N 0.226 120.644 120.400 0.030 0.000 2.224 335 D HA -0.128 4.536 4.640 0.041 0.000 0.205 335 D C 2.022 178.279 176.300 -0.070 0.000 0.965 335 D CA 0.886 54.871 54.000 -0.025 0.000 0.852 335 D CB -0.076 40.700 40.800 -0.039 0.000 0.947 335 D HN 0.469 nan 8.370 nan 0.000 0.494 336 E N -0.001 120.119 120.200 -0.133 0.000 2.006 336 E HA -0.152 4.223 4.350 0.041 0.000 0.192 336 E C 2.146 178.581 176.600 -0.274 0.000 0.993 336 E CA 0.821 57.060 56.400 -0.268 0.000 0.808 336 E CB -0.320 29.126 29.700 -0.423 0.000 0.764 336 E HN 0.352 nan 8.360 nan 0.000 0.449 337 W N 1.516 122.750 121.300 -0.110 0.000 2.290 337 W HA -0.285 4.400 4.660 0.043 0.000 0.311 337 W C 2.514 178.977 176.519 -0.094 0.000 1.238 337 W CA 1.128 58.394 57.345 -0.132 0.000 1.255 337 W CB -0.201 29.251 29.460 -0.014 0.000 1.145 337 W HN 0.061 nan 8.180 nan 0.000 0.506 338 K N 0.473 120.936 120.400 0.105 0.000 1.991 338 K HA -0.233 4.112 4.320 0.041 0.000 0.212 338 K C 2.403 179.013 176.600 0.017 0.000 1.049 338 K CA 2.056 58.290 56.287 -0.088 0.000 0.932 338 K CB -0.755 31.639 32.500 -0.178 0.000 0.717 338 K HN -0.011 nan 8.250 nan 0.000 0.441 339 S N 0.147 115.831 115.700 -0.026 0.000 2.348 339 S HA -0.133 4.361 4.470 0.041 0.000 0.221 339 S C 1.939 176.556 174.600 0.029 0.000 1.033 339 S CA 1.467 59.658 58.200 -0.015 0.000 1.010 339 S CB -0.493 62.671 63.200 -0.060 0.000 0.891 339 S HN 0.367 nan 8.310 nan 0.000 0.442 340 L N 0.715 121.910 121.223 -0.048 0.000 2.034 340 L HA -0.189 4.175 4.340 0.041 0.000 0.217 340 L C 2.838 179.829 176.870 0.202 0.000 1.077 340 L CA 2.078 56.882 54.840 -0.061 0.000 0.769 340 L CB -1.514 40.247 42.059 -0.497 0.000 0.890 340 L HN 0.417 nan 8.230 nan 0.000 0.435 341 T N -1.561 113.159 114.554 0.276 0.000 2.737 341 T HA -0.239 4.136 4.350 0.041 0.000 0.265 341 T C 1.680 176.511 174.700 0.217 0.000 1.038 341 T CA 1.354 63.719 62.100 0.443 0.000 1.144 341 T CB -0.404 68.779 68.868 0.526 0.000 0.866 341 T HN 0.292 nan 8.240 nan 0.000 0.434 342 Y N 2.635 122.864 120.300 -0.118 0.000 2.114 342 Y HA -0.238 4.337 4.550 0.041 0.000 0.282 342 Y C 2.059 177.819 175.900 -0.234 0.000 1.165 342 Y CA 1.610 59.392 58.100 -0.531 0.000 1.148 342 Y CB -0.592 37.424 38.460 -0.739 0.000 0.972 342 Y HN 0.173 nan 8.280 nan 0.000 0.504 343 D N 0.038 120.385 120.400 -0.089 0.000 2.133 343 D HA -0.187 4.477 4.640 0.041 0.000 0.195 343 D C 1.979 178.231 176.300 -0.080 0.000 0.997 343 D CA 1.657 55.598 54.000 -0.098 0.000 0.840 343 D CB -0.265 40.548 40.800 0.022 0.000 0.947 343 D HN 0.505 nan 8.370 nan 0.000 0.452 344 E N 0.450 120.657 120.200 0.012 0.000 2.153 344 E HA -0.090 4.284 4.350 0.041 0.000 0.194 344 E C 2.438 179.051 176.600 0.022 0.000 0.988 344 E CA 0.293 56.717 56.400 0.040 0.000 0.811 344 E CB -0.230 29.509 29.700 0.066 0.000 0.746 344 E HN 0.217 nan 8.360 nan 0.000 0.466 345 V N 1.136 121.010 119.914 -0.066 0.000 2.379 345 V HA -0.204 3.941 4.120 0.041 0.000 0.245 345 V C 2.314 178.367 176.094 -0.068 0.000 1.044 345 V CA 1.025 63.288 62.300 -0.061 0.000 1.036 345 V CB -0.356 31.412 31.823 -0.093 0.000 0.664 345 V HN 0.102 nan 8.190 nan 0.000 0.453 346 I N 1.235 121.656 120.570 -0.248 0.000 2.179 346 I HA -0.215 3.979 4.170 0.041 0.000 0.242 346 I C 2.561 178.660 176.117 -0.031 0.000 1.088 346 I CA 2.132 63.322 61.300 -0.184 0.000 1.357 346 I CB -0.511 37.307 38.000 -0.304 0.000 1.051 346 I HN 0.436 nan 8.210 nan 0.000 0.409 347 S N -0.168 115.524 115.700 -0.012 0.000 2.607 347 S HA -0.051 4.443 4.470 0.041 0.000 0.224 347 S C 0.911 175.547 174.600 0.060 0.000 0.969 347 S CA -0.389 57.822 58.200 0.018 0.000 0.927 347 S CB -1.031 62.178 63.200 0.014 0.000 0.772 347 S HN 0.212 nan 8.310 nan 0.000 0.533 348 F N 2.835 122.771 119.950 -0.024 0.000 2.590 348 F HA 0.313 4.865 4.527 0.041 0.000 0.389 348 F C -0.183 175.622 175.800 0.009 0.000 1.049 348 F CA -0.416 57.584 58.000 0.001 0.000 1.199 348 F CB 0.455 39.467 39.000 0.020 0.000 1.058 348 F HN -0.075 nan 8.300 nan 0.000 0.556 349 V N 9.385 128.844 119.914 -0.757 0.000 2.328 349 V HA 0.299 4.444 4.120 0.041 0.000 0.278 349 V C -1.878 173.571 176.094 -1.077 0.000 1.021 349 V CA -1.631 60.256 62.300 -0.689 0.000 0.838 349 V CB 1.190 32.821 31.823 -0.321 0.000 0.999 349 V HN 0.658 nan 8.190 nan 0.000 0.447 350 P HA 0.288 nan 4.420 nan 0.000 0.276 350 P C -2.438 174.768 177.300 -0.157 0.000 1.243 350 P CA -1.179 61.716 63.100 -0.342 0.000 0.768 350 P CB 0.275 31.995 31.700 0.034 0.000 0.856 351 P HA 0.254 nan 4.420 nan 0.000 0.269 351 P C -2.194 175.093 177.300 -0.023 0.000 1.215 351 P CA -0.564 62.511 63.100 -0.041 0.000 0.780 351 P CB -0.618 31.080 31.700 -0.003 0.000 0.898 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 352 P CB 0.000 31.683 31.700 -0.029 0.000 0.726