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 3ofo_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.330 176.300 0.050 0.000 1.140 8 M CA 0.000 55.315 55.300 0.025 0.000 0.988 8 M CB 0.000 32.607 32.600 0.011 0.000 1.302 9 L N 4.978 126.230 121.223 0.047 0.000 2.312 9 L HA 0.222 4.562 4.340 -0.000 0.000 0.287 9 L C 0.857 177.762 176.870 0.057 0.000 1.091 9 L CA 0.147 55.029 54.840 0.070 0.000 0.846 9 L CB 0.472 42.570 42.059 0.065 0.000 1.219 9 L HN 0.324 nan 8.230 nan 0.000 0.439 10 K N 3.211 123.644 120.400 0.055 0.000 2.487 10 K HA 0.248 4.568 4.320 -0.000 0.000 0.192 10 K C 0.581 177.190 176.600 0.015 0.000 1.027 10 K CA 0.066 56.364 56.287 0.019 0.000 1.054 10 K CB 0.105 32.598 32.500 -0.012 0.000 0.824 10 K HN 0.501 nan 8.250 nan 0.000 0.510 11 A N 1.458 124.309 122.820 0.052 0.000 2.409 11 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 11 A C 1.104 178.741 177.584 0.088 0.000 1.127 11 A CA -0.107 51.969 52.037 0.065 0.000 0.795 11 A CB 0.535 19.634 19.000 0.165 0.000 1.061 11 A HN 0.346 nan 8.150 nan 0.000 0.502 12 G N 1.042 109.880 108.800 0.062 0.000 2.658 12 G HA2 0.336 4.296 3.960 -0.000 0.000 0.217 12 G HA3 0.336 4.296 3.960 -0.000 0.000 0.217 12 G C 0.276 175.216 174.900 0.067 0.000 1.319 12 G CA 1.074 46.204 45.100 0.050 0.000 0.885 12 G HN 1.587 nan 8.290 nan 0.000 0.553 13 V N -1.442 118.498 119.914 0.043 0.000 2.462 13 V HA 0.637 4.757 4.120 -0.000 0.000 0.288 13 V C -0.444 175.609 176.094 -0.068 0.000 1.020 13 V CA -0.516 61.761 62.300 -0.037 0.000 0.857 13 V CB 1.113 32.877 31.823 -0.099 0.000 1.013 13 V HN 0.809 nan 8.190 nan 0.000 0.431 14 H N 4.801 123.721 119.070 -0.250 0.000 3.377 14 H HA 0.095 4.651 4.556 -0.000 0.000 0.243 14 H C 0.689 175.902 175.328 -0.191 0.000 1.264 14 H CA 0.036 55.921 56.048 -0.271 0.000 1.021 14 H CB -0.651 29.052 29.762 -0.098 0.000 2.781 14 H HN 0.565 nan 8.280 nan 0.000 0.643 15 F N 2.045 121.815 119.950 -0.300 0.000 2.135 15 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 15 F C 1.161 176.820 175.800 -0.235 0.000 1.074 15 F CA 1.352 59.186 58.000 -0.277 0.000 1.262 15 F CB -1.295 37.651 39.000 -0.091 0.000 1.013 15 F HN 0.509 nan 8.300 nan 0.000 0.489 16 G N 0.805 109.824 108.800 0.365 0.000 3.152 16 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.666 16 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.666 16 G C -0.279 174.755 174.900 0.223 0.000 1.205 16 G CA -0.471 44.718 45.100 0.148 0.000 1.178 16 G HN 0.694 nan 8.290 nan 0.000 0.510 17 H N 0.893 120.166 119.070 0.339 0.000 1.870 17 H HA 0.386 4.942 4.556 -0.000 0.000 0.330 17 H C 1.211 176.669 175.328 0.217 0.000 2.045 17 H CA 1.059 57.269 56.048 0.270 0.000 1.345 17 H CB -0.035 29.863 29.762 0.226 0.000 1.645 17 H HN 0.871 nan 8.280 nan 0.000 0.487 18 Q N -1.646 118.376 119.800 0.371 0.000 3.232 18 Q HA -0.189 4.151 4.340 -0.000 0.000 0.025 18 Q C 0.532 176.638 176.000 0.177 0.000 1.708 18 Q CA 1.122 57.130 55.803 0.343 0.000 0.241 18 Q CB -0.475 28.513 28.738 0.417 0.000 0.584 18 Q HN 0.866 nan 8.270 nan 0.000 0.322 19 T N 0.132 114.681 114.554 -0.008 0.000 3.397 19 T HA 0.233 4.583 4.350 -0.000 0.000 0.233 19 T C 1.056 175.469 174.700 -0.478 0.000 0.969 19 T CA 0.619 62.532 62.100 -0.310 0.000 1.316 19 T CB 0.289 68.986 68.868 -0.286 0.000 1.175 19 T HN 0.342 nan 8.240 nan 0.000 0.381 20 R N 0.210 120.363 120.500 -0.578 0.000 2.088 20 R HA 0.254 4.594 4.340 -0.000 0.000 0.195 20 R C 1.856 178.144 176.300 -0.020 0.000 1.137 20 R CA 1.566 57.426 56.100 -0.400 0.000 1.057 20 R CB -1.629 28.413 30.300 -0.430 0.000 0.748 20 R HN 0.711 nan 8.270 nan 0.000 0.511 21 Y N 0.362 120.818 120.300 0.261 0.000 1.810 21 Y HA -0.451 4.099 4.550 -0.000 0.000 0.241 21 Y C 0.812 176.970 175.900 0.430 0.000 0.788 21 Y CA 1.829 60.091 58.100 0.271 0.000 1.597 21 Y CB -1.568 37.007 38.460 0.190 0.000 0.618 21 Y HN 0.658 nan 8.280 nan 0.000 0.728 22 W N 2.170 123.669 121.300 0.332 0.000 3.371 22 W HA -0.257 4.403 4.660 -0.000 0.000 0.440 22 W C -0.732 175.864 176.519 0.129 0.000 1.827 22 W CA 0.244 57.721 57.345 0.219 0.000 0.515 22 W CB -1.515 28.091 29.460 0.244 0.000 2.865 22 W HN 0.575 nan 8.180 nan 0.000 0.524 23 N N 5.857 124.462 118.700 -0.157 0.000 2.411 23 N HA 0.017 4.757 4.740 -0.000 0.000 0.282 23 N C -1.066 174.045 175.510 -0.665 0.000 1.322 23 N CA -0.083 52.763 53.050 -0.340 0.000 0.943 23 N CB 0.609 39.004 38.487 -0.154 0.000 1.266 23 N HN 0.204 nan 8.380 nan 0.000 0.486 24 P HA -0.135 nan 4.420 nan 0.000 0.224 24 P C 0.666 177.601 177.300 -0.607 0.000 1.142 24 P CA 1.207 63.418 63.100 -1.482 0.000 0.778 24 P CB 0.262 31.424 31.700 -0.896 0.000 0.764 25 K N -1.610 118.583 120.400 -0.346 0.000 2.362 25 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 25 K C 1.308 177.901 176.600 -0.012 0.000 1.046 25 K CA 0.729 56.937 56.287 -0.132 0.000 0.952 25 K CB -0.290 32.154 32.500 -0.094 0.000 0.753 25 K HN 0.135 nan 8.250 nan 0.000 0.466 26 M N 0.802 120.382 119.600 -0.032 0.000 2.853 26 M HA 0.059 4.539 4.480 -0.000 0.000 0.274 26 M C 0.992 177.469 176.300 0.295 0.000 1.289 26 M CA 0.200 55.608 55.300 0.179 0.000 1.031 26 M CB 0.188 32.851 32.600 0.104 0.000 1.352 26 M HN -0.144 nan 8.290 nan 0.000 0.485 27 K N 0.299 120.846 120.400 0.245 0.000 2.067 27 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 27 K C -1.118 175.565 176.600 0.137 0.000 1.048 27 K CA 0.780 57.246 56.287 0.299 0.000 0.954 27 K CB -0.528 32.144 32.500 0.287 0.000 0.737 27 K HN 0.211 nan 8.250 nan 0.000 0.444 28 P HA -0.114 nan 4.420 nan 0.000 0.229 28 P C -0.192 176.813 177.300 -0.492 0.000 1.150 28 P CA 1.052 63.970 63.100 -0.303 0.000 0.765 28 P CB -0.004 31.388 31.700 -0.514 0.000 0.783 29 F N -1.704 118.296 119.950 0.084 0.000 2.791 29 F HA 0.338 4.865 4.527 -0.000 0.000 0.308 29 F C 0.748 176.610 175.800 0.104 0.000 1.138 29 F CA -0.360 57.694 58.000 0.090 0.000 1.294 29 F CB 0.162 39.212 39.000 0.084 0.000 0.975 29 F HN -0.218 nan 8.300 nan 0.000 0.512 30 I N 0.024 120.714 120.570 0.199 0.000 2.465 30 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 30 I C -0.190 176.032 176.117 0.175 0.000 1.014 30 I CA -0.613 60.781 61.300 0.158 0.000 1.093 30 I CB 2.196 40.229 38.000 0.055 0.000 1.267 30 I HN 0.125 nan 8.210 nan 0.000 0.431 31 F N 4.969 124.938 119.950 0.031 0.000 2.819 31 F HA 0.500 5.027 4.527 -0.000 0.000 0.325 31 F C 0.924 176.729 175.800 0.009 0.000 1.041 31 F CA -0.177 57.833 58.000 0.018 0.000 1.184 31 F CB 0.485 39.502 39.000 0.029 0.000 1.019 31 F HN 0.337 nan 8.300 nan 0.000 0.590 32 G N 0.683 109.458 108.800 -0.041 0.000 2.580 32 G HA2 0.487 4.447 3.960 -0.000 0.000 0.278 32 G HA3 0.487 4.447 3.960 -0.000 0.000 0.278 32 G C -0.411 174.401 174.900 -0.145 0.000 1.212 32 G CA -0.149 44.870 45.100 -0.133 0.000 0.939 32 G HN 0.986 nan 8.290 nan 0.000 0.513 33 A N 0.044 122.769 122.820 -0.159 0.000 2.056 33 A HA 0.414 4.734 4.320 -0.000 0.000 0.230 33 A C -0.119 177.364 177.584 -0.169 0.000 2.771 33 A CA -0.353 51.589 52.037 -0.159 0.000 1.995 33 A CB -0.583 18.307 19.000 -0.183 0.000 0.355 33 A HN 0.787 nan 8.150 nan 0.000 0.878 34 R N 0.647 121.048 120.500 -0.164 0.000 2.604 34 R HA 0.561 4.901 4.340 -0.000 0.000 0.281 34 R C -0.097 176.107 176.300 -0.160 0.000 1.020 34 R CA -0.122 55.889 56.100 -0.148 0.000 0.899 34 R CB 0.827 31.051 30.300 -0.127 0.000 1.205 34 R HN 0.419 nan 8.270 nan 0.000 0.450 35 N N 2.665 121.284 118.700 -0.136 0.000 2.862 35 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 35 N C -1.337 174.086 175.510 -0.144 0.000 1.116 35 N CA 1.090 54.063 53.050 -0.127 0.000 0.727 35 N CB -0.434 37.971 38.487 -0.137 0.000 1.083 35 N HN 0.793 nan 8.380 nan 0.000 0.555 36 K N -1.899 118.405 120.400 -0.159 0.000 3.653 36 K HA -0.148 4.172 4.320 -0.000 0.000 0.275 36 K C -0.634 175.819 176.600 -0.244 0.000 0.962 36 K CA 1.170 57.343 56.287 -0.189 0.000 0.773 36 K CB -1.801 30.611 32.500 -0.147 0.000 1.463 36 K HN 0.760 nan 8.250 nan 0.000 0.450 37 V N 1.537 121.268 119.914 -0.306 0.000 2.769 37 V HA 0.121 4.241 4.120 -0.000 0.000 0.247 37 V C -1.014 174.894 176.094 -0.311 0.000 1.794 37 V CA -0.870 61.207 62.300 -0.372 0.000 0.860 37 V CB 1.274 32.962 31.823 -0.226 0.000 1.327 37 V HN 0.561 nan 8.190 nan 0.000 0.476 38 H N 6.657 125.654 119.070 -0.122 0.000 2.473 38 H HA 0.636 5.192 4.556 -0.000 0.000 0.327 38 H C -0.263 175.039 175.328 -0.044 0.000 1.105 38 H CA -1.032 54.949 56.048 -0.111 0.000 1.280 38 H CB 1.490 31.174 29.762 -0.130 0.000 1.450 38 H HN 0.539 nan 8.280 nan 0.000 0.492 39 I N 3.891 124.529 120.570 0.113 0.000 2.720 39 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 39 I C 2.001 178.242 176.117 0.207 0.000 1.090 39 I CA -0.377 61.011 61.300 0.146 0.000 1.384 39 I CB 0.410 38.531 38.000 0.202 0.000 1.420 39 I HN 0.759 nan 8.210 nan 0.000 0.575 40 I N 1.929 122.610 120.570 0.186 0.000 2.209 40 I HA 0.075 4.245 4.170 -0.000 0.000 0.220 40 I C 0.635 176.888 176.117 0.226 0.000 1.056 40 I CA 0.601 62.014 61.300 0.190 0.000 1.354 40 I CB -0.158 37.933 38.000 0.150 0.000 1.145 40 I HN 0.788 nan 8.210 nan 0.000 0.396 41 N N -1.115 117.681 118.700 0.161 0.000 5.360 41 N HA 0.051 4.791 4.740 -0.000 0.000 0.154 41 N C -0.223 175.312 175.510 0.042 0.000 1.009 41 N CA -0.301 52.802 53.050 0.087 0.000 1.167 41 N CB 1.074 39.648 38.487 0.144 0.000 1.517 41 N HN 0.438 nan 8.380 nan 0.000 0.911 42 L N 3.727 124.904 121.223 -0.076 0.000 1.925 42 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 42 L C 0.547 177.432 176.870 0.026 0.000 1.082 42 L CA 1.957 56.788 54.840 -0.015 0.000 0.764 42 L CB -0.685 41.319 42.059 -0.092 0.000 0.887 42 L HN 0.652 nan 8.230 nan 0.000 0.432 43 E N -0.070 120.112 120.200 -0.030 0.000 2.222 43 E HA 0.055 4.405 4.350 -0.000 0.000 0.312 43 E C 0.171 176.783 176.600 0.021 0.000 1.263 43 E CA 0.107 56.503 56.400 -0.007 0.000 1.356 43 E CB 0.057 29.736 29.700 -0.035 0.000 1.180 43 E HN 0.301 nan 8.360 nan 0.000 0.494 44 K N -1.046 119.399 120.400 0.075 0.000 2.195 44 K HA 0.042 4.362 4.320 -0.000 0.000 0.153 44 K C 1.114 177.841 176.600 0.212 0.000 1.989 44 K CA 0.441 56.802 56.287 0.124 0.000 1.067 44 K CB 0.170 32.748 32.500 0.130 0.000 1.964 44 K HN 0.119 nan 8.250 nan 0.000 0.482 45 T N -0.110 114.572 114.554 0.214 0.000 3.010 45 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 45 T C 1.531 176.415 174.700 0.305 0.000 1.047 45 T CA 1.131 63.401 62.100 0.283 0.000 1.140 45 T CB 0.164 69.227 68.868 0.326 0.000 0.885 45 T HN -0.086 nan 8.240 nan 0.000 0.464 46 V N 2.567 122.598 119.914 0.196 0.000 2.216 46 V HA -0.084 4.036 4.120 -0.000 0.000 0.243 46 V C -0.616 175.223 176.094 -0.425 0.000 1.044 46 V CA 1.676 64.024 62.300 0.080 0.000 0.995 46 V CB -1.634 30.230 31.823 0.069 0.000 0.633 46 V HN 0.303 nan 8.190 nan 0.000 0.446 47 P HA -0.147 nan 4.420 nan 0.000 0.220 47 P C 1.779 178.915 177.300 -0.274 0.000 1.148 47 P CA 1.321 64.256 63.100 -0.276 0.000 0.803 47 P CB -0.110 31.523 31.700 -0.112 0.000 0.782 48 M N 0.101 119.624 119.600 -0.128 0.000 2.065 48 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 48 M C 1.584 177.905 176.300 0.035 0.000 1.071 48 M CA 1.995 57.316 55.300 0.035 0.000 1.109 48 M CB -1.250 31.466 32.600 0.194 0.000 1.313 48 M HN -0.031 nan 8.290 nan 0.000 0.408 49 F N -0.367 119.679 119.950 0.160 0.000 2.722 49 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 49 F C 1.636 177.493 175.800 0.095 0.000 1.175 49 F CA 0.627 58.729 58.000 0.169 0.000 1.462 49 F CB -2.034 37.139 39.000 0.290 0.000 1.111 49 F HN 0.323 nan 8.300 nan 0.000 0.592 50 N N 2.097 120.632 118.700 -0.275 0.000 2.061 50 N HA -0.306 4.434 4.740 -0.000 0.000 0.193 50 N C 1.871 177.370 175.510 -0.018 0.000 1.030 50 N CA 2.004 54.966 53.050 -0.147 0.000 0.856 50 N CB -0.417 37.951 38.487 -0.199 0.000 1.023 50 N HN 0.707 nan 8.380 nan 0.000 0.424 51 E N -0.411 119.767 120.200 -0.038 0.000 2.268 51 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 51 E C 1.617 178.046 176.600 -0.285 0.000 0.995 51 E CA 0.694 57.023 56.400 -0.119 0.000 0.836 51 E CB -0.006 29.659 29.700 -0.059 0.000 0.763 51 E HN 0.461 nan 8.360 nan 0.000 0.491 52 A N 1.209 123.995 122.820 -0.057 0.000 1.824 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 52 A C 1.923 179.569 177.584 0.104 0.000 1.244 52 A CA 0.646 52.736 52.037 0.089 0.000 0.604 52 A CB -0.730 18.523 19.000 0.422 0.000 0.900 52 A HN 0.289 nan 8.150 nan 0.000 0.455 53 L N -0.287 121.025 121.223 0.149 0.000 2.556 53 L HA -0.190 4.150 4.340 -0.000 0.000 0.230 53 L C 2.557 179.405 176.870 -0.036 0.000 1.163 53 L CA 1.596 56.438 54.840 0.003 0.000 0.819 53 L CB -1.752 40.327 42.059 0.033 0.000 0.939 53 L HN 0.568 nan 8.230 nan 0.000 0.452 54 A N -0.604 122.204 122.820 -0.020 0.000 1.881 54 A HA -0.027 4.293 4.320 -0.000 0.000 0.210 54 A C 2.059 179.625 177.584 -0.032 0.000 1.239 54 A CA 0.249 52.267 52.037 -0.031 0.000 0.629 54 A CB -0.122 18.863 19.000 -0.025 0.000 0.906 54 A HN 0.240 nan 8.150 nan 0.000 0.460 55 E N 0.361 120.536 120.200 -0.042 0.000 2.268 55 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 55 E C 1.857 178.532 176.600 0.126 0.000 0.995 55 E CA 0.363 56.788 56.400 0.041 0.000 0.836 55 E CB -0.261 29.446 29.700 0.012 0.000 0.763 55 E HN 0.502 nan 8.360 nan 0.000 0.491 56 L N 1.021 122.253 121.223 0.015 0.000 2.044 56 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 56 L C 0.931 177.676 176.870 -0.208 0.000 1.075 56 L CA 1.461 56.110 54.840 -0.318 0.000 0.747 56 L CB -0.591 41.085 42.059 -0.638 0.000 0.903 56 L HN 0.014 nan 8.230 nan 0.000 0.435 57 N N 0.126 118.748 118.700 -0.131 0.000 3.250 57 N HA -0.043 4.697 4.740 -0.000 0.000 0.307 57 N C 1.014 176.496 175.510 -0.048 0.000 1.355 57 N CA -0.089 52.905 53.050 -0.094 0.000 1.192 57 N CB 0.102 38.539 38.487 -0.083 0.000 1.478 57 N HN 0.181 nan 8.380 nan 0.000 0.543 58 K N 1.301 121.683 120.400 -0.030 0.000 2.645 58 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 58 K C 1.421 178.024 176.600 0.005 0.000 1.653 58 K CA 0.215 56.500 56.287 -0.003 0.000 1.138 58 K CB -0.067 32.444 32.500 0.019 0.000 1.515 58 K HN 0.333 nan 8.250 nan 0.000 0.592 59 I N 0.369 120.942 120.570 0.006 0.000 2.286 59 I HA 0.033 4.202 4.170 -0.000 0.000 0.248 59 I C 2.098 178.210 176.117 -0.009 0.000 1.115 59 I CA 1.819 63.126 61.300 0.012 0.000 1.392 59 I CB -0.845 37.167 38.000 0.020 0.000 1.065 59 I HN 0.021 nan 8.210 nan 0.000 0.418 60 A N 0.762 123.564 122.820 -0.031 0.000 1.902 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 60 A C 2.416 179.988 177.584 -0.020 0.000 1.181 60 A CA 2.246 54.263 52.037 -0.034 0.000 0.623 60 A CB -1.244 17.726 19.000 -0.050 0.000 0.818 60 A HN 0.558 nan 8.150 nan 0.000 0.443 61 S N -0.210 115.480 115.700 -0.017 0.000 2.351 61 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 61 S C 1.654 176.252 174.600 -0.003 0.000 1.035 61 S CA 1.321 59.515 58.200 -0.010 0.000 1.031 61 S CB -0.321 62.874 63.200 -0.007 0.000 0.928 61 S HN 0.577 nan 8.310 nan 0.000 0.433 62 R N 1.598 122.100 120.500 0.003 0.000 2.823 62 R HA 0.103 4.443 4.340 -0.000 0.000 0.250 62 R C -0.312 175.993 176.300 0.008 0.000 1.332 62 R CA -0.071 56.034 56.100 0.007 0.000 1.259 62 R CB -0.184 30.124 30.300 0.013 0.000 1.225 62 R HN 0.114 nan 8.270 nan 0.000 0.545 63 K N 0.863 121.265 120.400 0.004 0.000 5.760 63 K HA -0.164 4.156 4.320 -0.000 0.000 0.466 63 K C -1.232 175.376 176.600 0.014 0.000 1.122 63 K CA 1.053 57.344 56.287 0.007 0.000 1.299 63 K CB -1.140 31.366 32.500 0.010 0.000 1.874 63 K HN 0.559 nan 8.250 nan 0.000 0.355 64 G N 2.963 111.771 108.800 0.013 0.000 2.706 64 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 64 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 64 G C -1.012 173.906 174.900 0.030 0.000 1.403 64 G CA -0.919 44.195 45.100 0.023 0.000 0.954 64 G HN 0.304 nan 8.290 nan 0.000 0.500 65 K N 0.115 120.555 120.400 0.067 0.000 2.118 65 K HA 0.554 4.874 4.320 -0.000 0.000 0.240 65 K C 0.598 177.226 176.600 0.048 0.000 1.035 65 K CA -0.567 55.790 56.287 0.116 0.000 0.899 65 K CB 1.052 33.711 32.500 0.266 0.000 1.085 65 K HN 0.231 nan 8.250 nan 0.000 0.498 66 I N -0.286 120.300 120.570 0.026 0.000 3.650 66 I HA 0.171 4.341 4.170 -0.000 0.000 0.261 66 I C 0.269 176.341 176.117 -0.075 0.000 1.154 66 I CA 0.159 61.381 61.300 -0.130 0.000 1.418 66 I CB -0.289 37.457 38.000 -0.422 0.000 1.539 66 I HN 0.545 nan 8.210 nan 0.000 0.449 67 L N 2.639 123.879 121.223 0.028 0.000 3.386 67 L HA -0.235 4.105 4.340 -0.000 0.000 0.686 67 L C -1.272 175.688 176.870 0.150 0.000 1.220 67 L CA -0.288 54.668 54.840 0.193 0.000 1.165 67 L CB -0.954 41.231 42.059 0.210 0.000 1.730 67 L HN -0.001 nan 8.230 nan 0.000 0.889 68 F N 1.980 122.123 119.950 0.321 0.000 2.519 68 F HA 0.236 4.763 4.527 -0.000 0.000 0.375 68 F C 0.926 176.866 175.800 0.234 0.000 1.084 68 F CA 0.029 58.219 58.000 0.316 0.000 1.147 68 F CB 0.402 39.597 39.000 0.326 0.000 1.088 68 F HN -0.038 nan 8.300 nan 0.000 0.555 69 V N 2.501 122.582 119.914 0.278 0.000 2.644 69 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 69 V C 0.475 176.643 176.094 0.125 0.000 1.053 69 V CA -0.655 61.774 62.300 0.215 0.000 0.987 69 V CB 1.441 33.385 31.823 0.202 0.000 1.006 69 V HN 0.898 nan 8.190 nan 0.000 0.472 70 G N 2.159 111.024 108.800 0.109 0.000 3.391 70 G HA2 0.308 4.268 3.960 -0.000 0.000 0.257 70 G HA3 0.308 4.268 3.960 -0.000 0.000 0.257 70 G C -0.390 174.514 174.900 0.007 0.000 3.853 70 G CA -0.087 45.035 45.100 0.037 0.000 0.453 70 G HN 0.637 nan 8.290 nan 0.000 0.287 71 T N 1.280 115.847 114.554 0.022 0.000 5.323 71 T HA 0.453 4.803 4.350 -0.000 0.000 0.341 71 T C 0.575 175.233 174.700 -0.070 0.000 0.998 71 T CA 0.408 62.519 62.100 0.018 0.000 1.043 71 T CB -0.136 68.833 68.868 0.168 0.000 1.660 71 T HN 1.422 nan 8.240 nan 0.000 0.395 72 K N 0.248 120.634 120.400 -0.024 0.000 6.999 72 K HA -0.220 4.100 4.320 -0.000 0.000 0.712 72 K C -0.402 176.167 176.600 -0.052 0.000 2.465 72 K CA 0.253 56.509 56.287 -0.053 0.000 1.780 72 K CB -0.382 31.983 32.500 -0.225 0.000 1.897 72 K HN 0.356 nan 8.250 nan 0.000 0.299 73 R N 2.203 122.704 120.500 0.001 0.000 2.514 73 R HA 0.044 4.384 4.340 -0.000 0.000 0.216 73 R C 0.309 176.602 176.300 -0.011 0.000 1.295 73 R CA 1.154 57.253 56.100 -0.002 0.000 1.246 73 R CB -0.276 30.061 30.300 0.062 0.000 1.057 73 R HN 0.596 nan 8.270 nan 0.000 0.490 74 A N -0.502 122.298 122.820 -0.033 0.000 3.248 74 A HA 0.659 4.979 4.320 -0.000 0.000 0.315 74 A C 0.252 177.816 177.584 -0.033 0.000 0.974 74 A CA 0.056 52.079 52.037 -0.024 0.000 0.939 74 A CB 0.271 19.260 19.000 -0.019 0.000 1.061 74 A HN 0.299 nan 8.150 nan 0.000 0.481 75 A N -0.427 122.373 122.820 -0.034 0.000 2.979 75 A HA -0.011 4.309 4.320 -0.000 0.000 0.208 75 A C 1.704 179.268 177.584 -0.033 0.000 2.698 75 A CA 0.929 52.950 52.037 -0.026 0.000 1.571 75 A CB -2.010 16.976 19.000 -0.022 0.000 0.221 75 A HN 1.785 nan 8.150 nan 0.000 0.563 76 S N 1.520 117.179 115.700 -0.069 0.000 2.351 76 S HA -0.252 4.218 4.470 -0.000 0.000 0.220 76 S C 1.505 176.095 174.600 -0.016 0.000 1.035 76 S CA 1.701 59.835 58.200 -0.110 0.000 1.031 76 S CB -0.681 62.338 63.200 -0.302 0.000 0.928 76 S HN 1.215 nan 8.310 nan 0.000 0.433 77 E N 1.122 121.328 120.200 0.010 0.000 2.476 77 E HA 0.401 4.751 4.350 -0.000 0.000 0.191 77 E C 1.298 177.920 176.600 0.038 0.000 1.064 77 E CA 0.374 56.812 56.400 0.065 0.000 0.866 77 E CB -0.103 29.639 29.700 0.071 0.000 0.952 77 E HN 0.650 nan 8.360 nan 0.000 0.492 78 A N 0.594 123.424 122.820 0.017 0.000 2.345 78 A HA 0.241 4.561 4.320 -0.000 0.000 0.225 78 A C 1.600 179.182 177.584 -0.004 0.000 1.243 78 A CA -0.082 51.954 52.037 -0.001 0.000 0.875 78 A CB 0.361 19.358 19.000 -0.005 0.000 0.929 78 A HN 0.210 nan 8.150 nan 0.000 0.502 79 V N -0.714 119.219 119.914 0.033 0.000 3.455 79 V HA 0.117 4.237 4.120 -0.000 0.000 0.250 79 V C 1.062 177.229 176.094 0.123 0.000 1.230 79 V CA 0.508 62.841 62.300 0.055 0.000 1.105 79 V CB 0.053 31.937 31.823 0.101 0.000 0.850 79 V HN 0.499 nan 8.190 nan 0.000 0.461 80 K N 2.116 122.637 120.400 0.202 0.000 2.127 80 K HA 0.161 4.481 4.320 -0.000 0.000 0.261 80 K C -0.285 176.281 176.600 -0.056 0.000 1.129 80 K CA 0.398 56.766 56.287 0.135 0.000 0.993 80 K CB -0.011 32.703 32.500 0.356 0.000 1.410 80 K HN 0.680 nan 8.250 nan 0.000 0.380 81 D N 2.472 122.781 120.400 -0.152 0.000 3.208 81 D HA 0.092 4.732 4.640 -0.000 0.000 0.138 81 D C 0.549 176.740 176.300 -0.181 0.000 1.289 81 D CA -0.370 53.543 54.000 -0.146 0.000 1.530 81 D CB -0.135 40.582 40.800 -0.138 0.000 1.601 81 D HN 0.121 nan 8.370 nan 0.000 0.238 82 A N -0.256 122.445 122.820 -0.199 0.000 2.278 82 A HA 0.648 4.968 4.320 -0.000 0.000 0.212 82 A C 1.667 179.101 177.584 -0.250 0.000 1.213 82 A CA 0.859 52.781 52.037 -0.192 0.000 0.840 82 A CB -0.818 18.084 19.000 -0.163 0.000 0.866 82 A HN 0.460 nan 8.150 nan 0.000 0.489 83 A N -0.593 122.013 122.820 -0.357 0.000 1.943 83 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 83 A C 1.192 178.660 177.584 -0.194 0.000 1.181 83 A CA 0.644 52.442 52.037 -0.397 0.000 0.653 83 A CB -0.276 18.358 19.000 -0.610 0.000 0.833 83 A HN 0.730 nan 8.150 nan 0.000 0.451 84 L N 1.439 122.450 121.223 -0.353 0.000 2.583 84 L HA 0.303 4.643 4.340 -0.000 0.000 0.239 84 L C 0.835 177.544 176.870 -0.268 0.000 1.347 84 L CA 0.909 55.477 54.840 -0.453 0.000 1.246 84 L CB -0.324 41.365 42.059 -0.616 0.000 1.496 84 L HN 0.368 nan 8.230 nan 0.000 0.413 85 S N -1.152 114.423 115.700 -0.208 0.000 3.770 85 S HA 0.199 4.669 4.470 -0.000 0.000 0.238 85 S C 0.944 175.454 174.600 -0.150 0.000 1.143 85 S CA 0.311 58.418 58.200 -0.155 0.000 0.869 85 S CB -0.327 62.796 63.200 -0.127 0.000 1.057 85 S HN 0.475 nan 8.310 nan 0.000 0.507 86 C N 3.416 122.630 119.300 -0.143 0.000 2.062 86 C HA 0.531 4.991 4.460 -0.000 0.000 0.333 86 C C 1.905 176.747 174.990 -0.247 0.000 2.881 86 C CA 0.399 59.331 59.018 -0.142 0.000 1.825 86 C CB -0.086 27.602 27.740 -0.086 0.000 2.184 86 C HN 0.769 nan 8.230 nan 0.000 0.359 87 D N 0.249 120.519 120.400 -0.217 0.000 2.355 87 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 87 D C 0.087 176.125 176.300 -0.437 0.000 1.004 87 D CA 0.390 54.212 54.000 -0.298 0.000 0.880 87 D CB -0.397 40.343 40.800 -0.101 0.000 0.911 87 D HN 0.724 nan 8.370 nan 0.000 0.528 88 Q N 0.203 119.830 119.800 -0.288 0.000 2.286 88 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 88 Q C -0.763 175.119 176.000 -0.198 0.000 0.941 88 Q CA -0.213 55.497 55.803 -0.156 0.000 0.912 88 Q CB 0.487 29.210 28.738 -0.026 0.000 1.192 88 Q HN 0.045 nan 8.270 nan 0.000 0.410 89 F N 1.666 121.723 119.950 0.178 0.000 2.535 89 F HA 0.713 5.240 4.527 -0.000 0.000 0.367 89 F C -0.030 176.072 175.800 0.502 0.000 1.096 89 F CA -1.001 57.177 58.000 0.297 0.000 1.088 89 F CB 1.041 40.188 39.000 0.245 0.000 1.387 89 F HN 0.626 nan 8.300 nan 0.000 0.494 90 F N -1.606 118.598 119.950 0.423 0.000 2.631 90 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 90 F C -2.086 173.854 175.800 0.234 0.000 1.097 90 F CA -1.345 56.857 58.000 0.337 0.000 0.952 90 F CB 1.599 40.767 39.000 0.279 0.000 1.307 90 F HN 0.099 nan 8.300 nan 0.000 0.450 91 V N 3.450 123.356 119.914 -0.012 0.000 2.398 91 V HA 0.186 4.306 4.120 -0.000 0.000 0.282 91 V C -0.089 175.910 176.094 -0.157 0.000 1.014 91 V CA -0.647 61.541 62.300 -0.187 0.000 0.838 91 V CB 0.892 32.723 31.823 0.012 0.000 1.018 91 V HN 0.911 nan 8.190 nan 0.000 0.432 92 N N 2.762 121.261 118.700 -0.335 0.000 2.405 92 N HA 0.027 4.767 4.740 -0.000 0.000 0.175 92 N C 0.378 175.706 175.510 -0.304 0.000 1.051 92 N CA 0.528 53.432 53.050 -0.243 0.000 0.899 92 N CB 0.285 38.625 38.487 -0.246 0.000 1.000 92 N HN 0.710 nan 8.380 nan 0.000 0.451 93 H N -0.478 118.548 119.070 -0.075 0.000 2.771 93 H HA 0.505 5.061 4.556 -0.000 0.000 0.344 93 H C -0.326 175.017 175.328 0.024 0.000 1.260 93 H CA -0.935 55.103 56.048 -0.016 0.000 1.276 93 H CB 0.764 30.506 29.762 -0.033 0.000 1.881 93 H HN -0.209 nan 8.280 nan 0.000 0.615 94 R N 0.370 120.998 120.500 0.214 0.000 2.478 94 R HA -0.157 4.183 4.340 -0.000 0.000 0.281 94 R C -0.967 175.433 176.300 0.167 0.000 0.939 94 R CA 0.163 56.372 56.100 0.181 0.000 1.120 94 R CB -0.270 30.111 30.300 0.136 0.000 0.885 94 R HN 0.586 nan 8.270 nan 0.000 0.415 95 W N 6.761 128.094 121.300 0.056 0.000 2.081 95 W HA 0.210 4.870 4.660 -0.000 0.000 0.433 95 W C -0.153 176.386 176.519 0.032 0.000 0.876 95 W CA -0.617 56.753 57.345 0.042 0.000 1.631 95 W CB 0.152 29.640 29.460 0.047 0.000 1.757 95 W HN 0.434 nan 8.180 nan 0.000 0.298 96 L N 6.130 127.340 121.223 -0.021 0.000 2.865 96 L HA -0.039 4.301 4.340 -0.000 0.000 0.283 96 L C 1.526 178.459 176.870 0.105 0.000 1.101 96 L CA 0.141 54.979 54.840 -0.004 0.000 1.061 96 L CB -1.001 40.984 42.059 -0.123 0.000 1.437 96 L HN 0.469 nan 8.230 nan 0.000 0.460 97 G N 2.231 111.239 108.800 0.347 0.000 2.178 97 G HA2 0.287 4.247 3.960 -0.000 0.000 0.244 97 G HA3 0.287 4.247 3.960 -0.000 0.000 0.244 97 G C 1.055 176.145 174.900 0.316 0.000 1.213 97 G CA 0.337 45.724 45.100 0.478 0.000 0.912 97 G HN 1.064 nan 8.290 nan 0.000 0.474 98 G N 2.300 111.371 108.800 0.452 0.000 2.213 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 98 G C 1.273 176.267 174.900 0.157 0.000 0.992 98 G CA 0.807 46.053 45.100 0.243 0.000 0.632 98 G HN 1.589 nan 8.290 nan 0.000 0.511 99 M N -0.313 119.266 119.600 -0.035 0.000 2.776 99 M HA 0.536 5.016 4.480 -0.000 0.000 0.233 99 M C 1.434 177.763 176.300 0.049 0.000 1.078 99 M CA 1.178 56.371 55.300 -0.178 0.000 1.058 99 M CB -0.021 32.255 32.600 -0.540 0.000 1.611 99 M HN 0.225 nan 8.290 nan 0.000 0.541 100 L N -0.817 120.590 121.223 0.307 0.000 2.775 100 L HA 0.219 4.559 4.340 -0.000 0.000 0.175 100 L C 1.930 178.968 176.870 0.280 0.000 1.110 100 L CA 1.412 56.481 54.840 0.381 0.000 0.862 100 L CB -0.229 42.198 42.059 0.613 0.000 1.381 100 L HN 0.340 nan 8.230 nan 0.000 0.499 101 T N -0.430 114.280 114.554 0.260 0.000 3.148 101 T HA -0.001 4.349 4.350 -0.000 0.000 0.253 101 T C 0.901 175.693 174.700 0.154 0.000 1.134 101 T CA 0.708 62.909 62.100 0.169 0.000 1.051 101 T CB -0.555 68.389 68.868 0.128 0.000 0.959 101 T HN 0.364 nan 8.240 nan 0.000 0.525 102 N N -0.715 118.091 118.700 0.177 0.000 2.466 102 N HA 0.135 4.875 4.740 -0.000 0.000 0.272 102 N C 0.408 176.001 175.510 0.138 0.000 1.455 102 N CA -0.393 52.733 53.050 0.127 0.000 0.875 102 N CB 0.097 38.633 38.487 0.082 0.000 1.372 102 N HN 0.344 nan 8.380 nan 0.000 0.492 103 W N 1.572 122.877 121.300 0.009 0.000 2.331 103 W HA -0.134 4.526 4.660 -0.000 0.000 0.291 103 W C 2.093 178.600 176.519 -0.020 0.000 1.214 103 W CA 1.398 58.734 57.345 -0.015 0.000 1.228 103 W CB 0.188 29.642 29.460 -0.010 0.000 1.135 103 W HN 0.125 nan 8.180 nan 0.000 0.537 104 K N -1.018 119.453 120.400 0.118 0.000 2.103 104 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 104 K C 1.038 177.563 176.600 -0.126 0.000 1.048 104 K CA 1.803 58.082 56.287 -0.012 0.000 0.930 104 K CB -0.298 32.234 32.500 0.055 0.000 0.716 104 K HN -0.024 nan 8.250 nan 0.000 0.444 105 T N -0.019 114.480 114.554 -0.092 0.000 3.264 105 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 105 T C 0.312 174.920 174.700 -0.154 0.000 0.976 105 T CA -0.205 61.831 62.100 -0.107 0.000 0.908 105 T CB 0.721 69.559 68.868 -0.051 0.000 1.082 105 T HN -0.022 nan 8.240 nan 0.000 0.567 106 V N -0.375 119.376 119.914 -0.271 0.000 3.400 106 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 106 V C 2.077 177.863 176.094 -0.514 0.000 1.617 106 V CA -0.318 61.792 62.300 -0.316 0.000 1.044 106 V CB 0.277 31.950 31.823 -0.250 0.000 0.858 106 V HN 0.274 nan 8.190 nan 0.000 0.425 107 R N 1.848 121.908 120.500 -0.734 0.000 2.073 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 107 R C 2.163 178.195 176.300 -0.447 0.000 1.120 107 R CA 1.921 57.490 56.100 -0.884 0.000 0.967 107 R CB -0.009 29.635 30.300 -1.094 0.000 0.862 107 R HN 0.611 nan 8.270 nan 0.000 0.436 108 Q N -0.030 119.581 119.800 -0.315 0.000 2.444 108 Q HA 0.040 4.380 4.340 -0.000 0.000 0.206 108 Q C 0.929 176.832 176.000 -0.162 0.000 0.948 108 Q CA 0.989 56.674 55.803 -0.195 0.000 0.946 108 Q CB 0.492 29.144 28.738 -0.144 0.000 1.027 108 Q HN 0.222 nan 8.270 nan 0.000 0.513 109 S N 0.343 115.928 115.700 -0.190 0.000 2.489 109 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 109 S C 1.580 176.097 174.600 -0.139 0.000 0.995 109 S CA 0.387 58.498 58.200 -0.149 0.000 0.934 109 S CB 0.039 63.145 63.200 -0.157 0.000 0.771 109 S HN 0.208 nan 8.310 nan 0.000 0.522 110 I N 1.700 122.166 120.570 -0.174 0.000 2.429 110 I HA 0.081 4.251 4.170 -0.000 0.000 0.247 110 I C 2.193 178.252 176.117 -0.098 0.000 1.099 110 I CA 0.855 62.074 61.300 -0.134 0.000 1.422 110 I CB -0.469 37.432 38.000 -0.165 0.000 1.112 110 I HN 0.080 nan 8.210 nan 0.000 0.430 111 K N 0.521 120.853 120.400 -0.114 0.000 2.173 111 K HA -0.286 4.034 4.320 -0.000 0.000 0.207 111 K C 2.341 178.907 176.600 -0.057 0.000 1.046 111 K CA 1.689 57.929 56.287 -0.079 0.000 0.929 111 K CB -0.003 32.446 32.500 -0.086 0.000 0.720 111 K HN 0.094 nan 8.250 nan 0.000 0.453 112 R N 0.216 120.679 120.500 -0.063 0.000 2.073 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 112 R C 2.183 178.462 176.300 -0.034 0.000 1.120 112 R CA 0.939 57.012 56.100 -0.045 0.000 0.967 112 R CB -0.281 29.989 30.300 -0.049 0.000 0.862 112 R HN 0.165 nan 8.270 nan 0.000 0.436 113 L N 1.238 122.439 121.223 -0.037 0.000 2.353 113 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 113 L C 1.395 178.258 176.870 -0.012 0.000 1.133 113 L CA 1.718 56.545 54.840 -0.021 0.000 0.798 113 L CB -0.204 41.843 42.059 -0.020 0.000 0.922 113 L HN 0.126 nan 8.230 nan 0.000 0.445 114 K N -0.615 119.775 120.400 -0.018 0.000 2.021 114 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 114 K C 1.503 178.095 176.600 -0.013 0.000 1.047 114 K CA 1.594 57.875 56.287 -0.011 0.000 0.943 114 K CB -0.166 32.325 32.500 -0.014 0.000 0.725 114 K HN 0.249 nan 8.250 nan 0.000 0.439 115 D N 0.612 121.002 120.400 -0.016 0.000 2.384 115 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 115 D C 1.331 177.626 176.300 -0.009 0.000 0.976 115 D CA 0.468 54.460 54.000 -0.013 0.000 0.915 115 D CB 0.248 41.040 40.800 -0.014 0.000 0.896 115 D HN -0.001 nan 8.370 nan 0.000 0.523 116 L N 0.099 121.317 121.223 -0.009 0.000 2.221 116 L HA 0.048 4.388 4.340 -0.000 0.000 0.202 116 L C 1.947 178.814 176.870 -0.006 0.000 1.074 116 L CA 1.314 56.153 54.840 -0.002 0.000 0.795 116 L CB -0.638 41.420 42.059 -0.000 0.000 0.960 116 L HN 0.099 nan 8.230 nan 0.000 0.458 117 E N -1.883 118.312 120.200 -0.009 0.000 2.276 117 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 117 E C 0.804 177.386 176.600 -0.030 0.000 0.983 117 E CA 0.346 56.737 56.400 -0.014 0.000 0.861 117 E CB -0.571 29.129 29.700 0.000 0.000 0.817 117 E HN 0.015 nan 8.360 nan 0.000 0.485 118 T N 1.887 116.426 114.554 -0.025 0.000 4.309 118 T HA 0.110 4.460 4.350 -0.000 0.000 0.242 118 T C 0.261 174.933 174.700 -0.046 0.000 1.142 118 T CA 0.284 62.364 62.100 -0.033 0.000 1.042 118 T CB -0.297 68.559 68.868 -0.020 0.000 1.366 118 T HN 0.298 nan 8.240 nan 0.000 0.942 119 Q N -0.339 119.416 119.800 -0.075 0.000 5.799 119 Q HA -0.117 4.223 4.340 -0.000 0.000 0.279 119 Q C 1.355 177.279 176.000 -0.126 0.000 0.917 119 Q CA 0.606 56.353 55.803 -0.093 0.000 0.622 119 Q CB -1.202 27.517 28.738 -0.032 0.000 0.671 119 Q HN 0.420 nan 8.270 nan 0.000 0.746 120 S N 0.915 116.557 115.700 -0.097 0.000 2.368 120 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 120 S C 1.313 175.817 174.600 -0.160 0.000 1.044 120 S CA 2.295 60.452 58.200 -0.073 0.000 1.062 120 S CB 0.068 63.240 63.200 -0.047 0.000 0.931 120 S HN 0.631 nan 8.310 nan 0.000 0.440 121 Q N 0.119 119.736 119.800 -0.305 0.000 2.135 121 Q HA 0.369 4.708 4.340 -0.000 0.000 0.231 121 Q C -1.213 174.246 176.000 -0.901 0.000 0.817 121 Q CA -0.268 55.195 55.803 -0.566 0.000 1.073 121 Q CB -0.054 28.535 28.738 -0.250 0.000 1.176 121 Q HN 0.347 nan 8.270 nan 0.000 0.478 122 D N 0.061 120.009 120.400 -0.753 0.000 2.497 122 D HA 0.621 5.261 4.640 -0.000 0.000 0.243 122 D C 0.693 176.782 176.300 -0.352 0.000 1.039 122 D CA 0.527 54.230 54.000 -0.495 0.000 1.052 122 D CB 0.978 41.641 40.800 -0.228 0.000 1.344 122 D HN 0.143 nan 8.370 nan 0.000 0.553 123 G N 0.221 108.957 108.800 -0.107 0.000 2.632 123 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.322 123 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.322 123 G C 0.072 175.121 174.900 0.248 0.000 1.326 123 G CA 0.750 45.882 45.100 0.052 0.000 0.986 123 G HN 0.868 nan 8.290 nan 0.000 0.541 124 T N -1.218 113.454 114.554 0.197 0.000 2.853 124 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 124 T C 0.507 175.427 174.700 0.366 0.000 0.978 124 T CA 1.079 63.317 62.100 0.230 0.000 1.152 124 T CB 0.458 69.390 68.868 0.107 0.000 0.914 124 T HN 1.890 nan 8.240 nan 0.000 0.539 125 F N -0.977 118.971 119.950 -0.003 0.000 3.267 125 F HA 0.301 4.828 4.527 -0.000 0.000 0.401 125 F C 0.161 175.960 175.800 -0.002 0.000 1.112 125 F CA -0.610 57.388 58.000 -0.002 0.000 0.798 125 F CB 0.142 39.141 39.000 -0.001 0.000 1.721 125 F HN 0.488 nan 8.300 nan 0.000 0.489 126 D N 0.799 120.810 120.400 -0.649 0.000 2.448 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.256 126 D C 0.864 176.997 176.300 -0.278 0.000 1.108 126 D CA 0.368 53.999 54.000 -0.615 0.000 0.848 126 D CB 0.829 41.088 40.800 -0.901 0.000 1.281 126 D HN 0.120 nan 8.370 nan 0.000 0.509 127 K N 0.375 120.667 120.400 -0.180 0.000 2.842 127 K HA 0.250 4.570 4.320 -0.000 0.000 0.310 127 K C 1.102 177.664 176.600 -0.062 0.000 0.992 127 K CA -0.499 55.730 56.287 -0.096 0.000 1.207 127 K CB 0.411 32.876 32.500 -0.057 0.000 1.478 127 K HN -0.152 nan 8.250 nan 0.000 0.601 128 L N -1.363 119.838 121.223 -0.038 0.000 3.639 128 L HA -0.323 4.017 4.340 -0.000 0.000 0.053 128 L C -0.229 176.624 176.870 -0.029 0.000 4.336 128 L CA 2.926 57.751 54.840 -0.026 0.000 0.628 128 L CB -2.475 39.573 42.059 -0.018 0.000 3.503 128 L HN 1.030 nan 8.230 nan 0.000 0.874 129 T N -3.865 110.668 114.554 -0.035 0.000 2.802 129 T HA 0.461 4.811 4.350 -0.000 0.000 0.311 129 T C 0.284 174.960 174.700 -0.041 0.000 1.405 129 T CA -0.383 61.697 62.100 -0.033 0.000 1.016 129 T CB 1.945 70.799 68.868 -0.023 0.000 1.352 129 T HN 0.213 nan 8.240 nan 0.000 0.498 130 K N 0.238 120.616 120.400 -0.038 0.000 2.459 130 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 130 K C 1.625 178.209 176.600 -0.028 0.000 1.030 130 K CA 0.297 56.560 56.287 -0.040 0.000 1.026 130 K CB 0.084 32.562 32.500 -0.037 0.000 0.809 130 K HN 0.610 nan 8.250 nan 0.000 0.504 131 K N 1.327 121.713 120.400 -0.023 0.000 2.166 131 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 131 K C 1.645 178.237 176.600 -0.014 0.000 1.052 131 K CA 0.775 57.052 56.287 -0.016 0.000 0.969 131 K CB 0.282 32.773 32.500 -0.014 0.000 0.761 131 K HN -0.064 nan 8.250 nan 0.000 0.459 132 E N 0.795 120.986 120.200 -0.016 0.000 2.472 132 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 132 E C 1.020 177.614 176.600 -0.010 0.000 1.046 132 E CA 0.815 57.208 56.400 -0.012 0.000 0.871 132 E CB 0.063 29.756 29.700 -0.013 0.000 0.806 132 E HN 0.376 nan 8.360 nan 0.000 0.533 133 A N 0.701 123.511 122.820 -0.017 0.000 1.935 133 A HA -0.042 4.278 4.320 -0.000 0.000 0.211 133 A C 1.893 179.478 177.584 0.001 0.000 1.388 133 A CA 1.008 53.036 52.037 -0.015 0.000 0.600 133 A CB -1.128 17.852 19.000 -0.032 0.000 1.011 133 A HN 0.380 nan 8.150 nan 0.000 0.481 134 L N -1.544 119.678 121.223 -0.001 0.000 2.450 134 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 134 L C 1.711 178.583 176.870 0.002 0.000 1.149 134 L CA 1.614 56.456 54.840 0.005 0.000 0.816 134 L CB -0.492 41.568 42.059 0.002 0.000 0.932 134 L HN 0.398 nan 8.230 nan 0.000 0.449 135 M N -1.551 118.048 119.600 -0.001 0.000 2.453 135 M HA 0.177 4.657 4.480 -0.000 0.000 0.239 135 M C 1.405 177.704 176.300 -0.001 0.000 1.151 135 M CA 0.436 55.734 55.300 -0.003 0.000 0.989 135 M CB -0.070 32.526 32.600 -0.006 0.000 1.548 135 M HN 0.019 nan 8.290 nan 0.000 0.479 136 R N -1.535 118.968 120.500 0.004 0.000 2.521 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.289 136 R C 1.484 177.792 176.300 0.013 0.000 0.936 136 R CA 1.023 57.127 56.100 0.007 0.000 1.089 136 R CB 0.430 30.737 30.300 0.011 0.000 1.348 136 R HN 0.411 nan 8.270 nan 0.000 0.536 137 T N -1.639 112.924 114.554 0.015 0.000 3.035 137 T HA -0.060 4.290 4.350 -0.000 0.000 0.259 137 T C 1.818 176.523 174.700 0.007 0.000 1.078 137 T CA 0.480 62.591 62.100 0.019 0.000 1.132 137 T CB -0.070 68.814 68.868 0.026 0.000 0.900 137 T HN 0.314 nan 8.240 nan 0.000 0.480 138 R N 1.371 121.871 120.500 0.001 0.000 2.159 138 R HA -0.002 4.338 4.340 -0.000 0.000 0.237 138 R C 2.326 178.619 176.300 -0.012 0.000 1.131 138 R CA 1.668 57.765 56.100 -0.006 0.000 0.982 138 R CB -0.543 29.753 30.300 -0.008 0.000 0.868 138 R HN 0.536 nan 8.270 nan 0.000 0.453 139 E N 0.643 120.837 120.200 -0.010 0.000 2.072 139 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 139 E C 1.644 178.234 176.600 -0.017 0.000 0.985 139 E CA 1.042 57.432 56.400 -0.016 0.000 0.801 139 E CB 0.049 29.741 29.700 -0.013 0.000 0.750 139 E HN 0.330 nan 8.360 nan 0.000 0.452 140 L N 1.687 122.905 121.223 -0.008 0.000 1.937 140 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 140 L C 2.477 179.341 176.870 -0.010 0.000 1.077 140 L CA 2.243 57.080 54.840 -0.005 0.000 0.758 140 L CB -0.977 41.086 42.059 0.007 0.000 0.888 140 L HN 0.224 nan 8.230 nan 0.000 0.433 141 E N -0.317 119.879 120.200 -0.007 0.000 2.301 141 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 141 E C 1.888 178.466 176.600 -0.036 0.000 1.017 141 E CA 1.164 57.557 56.400 -0.012 0.000 0.831 141 E CB -0.335 29.360 29.700 -0.008 0.000 0.742 141 E HN 0.379 nan 8.360 nan 0.000 0.491 142 K N 1.454 121.830 120.400 -0.040 0.000 1.979 142 K HA -0.077 4.243 4.320 -0.000 0.000 0.213 142 K C 2.486 179.046 176.600 -0.067 0.000 1.036 142 K CA 1.440 57.691 56.287 -0.060 0.000 0.954 142 K CB -0.522 31.949 32.500 -0.048 0.000 0.743 142 K HN 0.362 nan 8.250 nan 0.000 0.443 143 L N 0.019 121.210 121.223 -0.052 0.000 2.549 143 L HA 0.018 4.358 4.340 -0.000 0.000 0.230 143 L C 1.712 178.559 176.870 -0.038 0.000 1.162 143 L CA 1.033 55.840 54.840 -0.054 0.000 0.834 143 L CB -0.326 41.701 42.059 -0.053 0.000 0.947 143 L HN 0.032 nan 8.230 nan 0.000 0.452 144 E N 1.949 122.135 120.200 -0.024 0.000 2.208 144 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 144 E C 0.995 177.603 176.600 0.012 0.000 0.988 144 E CA 0.965 57.369 56.400 0.006 0.000 0.828 144 E CB -0.154 29.555 29.700 0.016 0.000 0.763 144 E HN 0.782 nan 8.360 nan 0.000 0.478 145 N N -0.296 118.380 118.700 -0.039 0.000 2.328 145 N HA -0.005 4.735 4.740 -0.000 0.000 0.247 145 N C 0.493 175.954 175.510 -0.081 0.000 1.165 145 N CA 0.311 53.327 53.050 -0.058 0.000 0.873 145 N CB 0.470 38.839 38.487 -0.197 0.000 1.125 145 N HN -0.042 nan 8.380 nan 0.000 0.513 146 S N -1.073 114.586 115.700 -0.068 0.000 2.612 146 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 146 S C -0.042 174.488 174.600 -0.116 0.000 1.082 146 S CA -0.462 57.687 58.200 -0.085 0.000 1.185 146 S CB 0.188 63.331 63.200 -0.096 0.000 1.077 146 S HN 0.101 nan 8.310 nan 0.000 0.585 147 L N 1.766 122.942 121.223 -0.078 0.000 2.345 147 L HA 0.809 5.149 4.340 -0.000 0.000 0.274 147 L C 0.677 177.564 176.870 0.028 0.000 0.999 147 L CA -0.215 54.590 54.840 -0.059 0.000 0.849 147 L CB 1.496 43.518 42.059 -0.061 0.000 1.220 147 L HN 0.410 nan 8.230 nan 0.000 0.422 148 G N 1.326 110.174 108.800 0.079 0.000 3.163 148 G HA2 0.013 3.973 3.960 -0.000 0.000 0.152 148 G HA3 0.013 3.973 3.960 -0.000 0.000 0.152 148 G C 0.736 175.998 174.900 0.604 0.000 1.379 148 G CA 0.362 45.688 45.100 0.378 0.000 0.789 148 G HN 0.649 nan 8.290 nan 0.000 0.960 149 G N 0.749 109.744 108.800 0.325 0.000 3.639 149 G HA2 0.485 4.445 3.960 -0.000 0.000 0.279 149 G HA3 0.485 4.445 3.960 -0.000 0.000 0.279 149 G C 0.479 175.403 174.900 0.040 0.000 1.312 149 G CA 0.556 45.918 45.100 0.438 0.000 1.355 149 G HN 0.745 nan 8.290 nan 0.000 0.595 150 I N -1.841 118.647 120.570 -0.136 0.000 4.787 150 I HA -0.048 4.122 4.170 -0.000 0.000 0.388 150 I C 2.114 178.138 176.117 -0.155 0.000 0.754 150 I CA 0.492 61.632 61.300 -0.266 0.000 1.523 150 I CB -0.551 37.436 38.000 -0.021 0.000 3.085 150 I HN 0.231 nan 8.210 nan 0.000 0.934 151 K N 0.636 121.042 120.400 0.009 0.000 2.117 151 K HA -0.237 4.083 4.320 -0.000 0.000 0.215 151 K C 0.025 176.662 176.600 0.063 0.000 1.053 151 K CA 2.490 58.824 56.287 0.078 0.000 0.935 151 K CB -0.355 32.256 32.500 0.184 0.000 0.719 151 K HN 0.336 nan 8.250 nan 0.000 0.460 152 D N -0.361 120.083 120.400 0.074 0.000 2.908 152 D HA 0.129 4.769 4.640 -0.000 0.000 0.361 152 D C -0.676 175.646 176.300 0.037 0.000 1.416 152 D CA -0.031 54.033 54.000 0.107 0.000 0.796 152 D CB 0.704 41.623 40.800 0.199 0.000 1.185 152 D HN 0.198 nan 8.370 nan 0.000 0.451 153 M N 1.172 120.618 119.600 -0.257 0.000 3.106 153 M HA 0.288 4.768 4.480 -0.000 0.000 0.213 153 M C 0.198 176.464 176.300 -0.055 0.000 1.117 153 M CA -0.345 54.719 55.300 -0.393 0.000 0.900 153 M CB 0.371 32.166 32.600 -1.341 0.000 1.339 153 M HN 0.010 nan 8.290 nan 0.000 0.542 154 G N 1.436 110.308 108.800 0.120 0.000 2.819 154 G HA2 0.390 4.350 3.960 -0.000 0.000 0.272 154 G HA3 0.390 4.350 3.960 -0.000 0.000 0.272 154 G C 0.327 175.189 174.900 -0.062 0.000 0.701 154 G CA 0.378 45.654 45.100 0.294 0.000 2.095 154 G HN 0.746 nan 8.290 nan 0.000 0.577 155 G N -0.016 108.489 108.800 -0.493 0.000 2.650 155 G HA2 0.574 4.534 3.960 -0.000 0.000 0.310 155 G HA3 0.574 4.534 3.960 -0.000 0.000 0.310 155 G C -1.231 173.155 174.900 -0.856 0.000 1.270 155 G CA -0.887 43.873 45.100 -0.568 0.000 0.810 155 G HN 0.882 nan 8.290 nan 0.000 0.493 156 L N -1.871 119.058 121.223 -0.489 0.000 2.388 156 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 156 L C -2.729 174.032 176.870 -0.181 0.000 0.995 156 L CA -2.050 52.552 54.840 -0.395 0.000 0.864 156 L CB 1.661 43.542 42.059 -0.297 0.000 1.216 156 L HN 0.063 nan 8.230 nan 0.000 0.430 157 P HA -0.106 nan 4.420 nan 0.000 0.245 157 P C 0.047 177.356 177.300 0.014 0.000 1.123 157 P CA 0.476 63.572 63.100 -0.007 0.000 0.853 157 P CB 0.275 32.002 31.700 0.045 0.000 0.786 158 D N 2.469 122.881 120.400 0.021 0.000 2.371 158 D HA 0.129 4.769 4.640 -0.000 0.000 0.234 158 D C 0.307 176.656 176.300 0.083 0.000 1.049 158 D CA 0.143 54.164 54.000 0.036 0.000 0.907 158 D CB 0.178 40.995 40.800 0.028 0.000 0.891 158 D HN 0.315 nan 8.370 nan 0.000 0.531 159 A N 0.228 123.111 122.820 0.105 0.000 2.562 159 A HA 0.439 4.759 4.320 -0.000 0.000 0.305 159 A C -2.053 175.643 177.584 0.186 0.000 1.059 159 A CA -0.902 51.251 52.037 0.192 0.000 0.835 159 A CB 0.802 19.950 19.000 0.247 0.000 1.299 159 A HN 0.120 nan 8.150 nan 0.000 0.392 160 L N 2.635 124.009 121.223 0.252 0.000 2.333 160 L HA 0.904 5.244 4.340 -0.000 0.000 0.280 160 L C -1.373 175.699 176.870 0.336 0.000 1.004 160 L CA -0.565 54.404 54.840 0.215 0.000 0.820 160 L CB 1.216 43.365 42.059 0.149 0.000 1.247 160 L HN 0.752 nan 8.230 nan 0.000 0.416 161 F N 6.719 126.718 119.950 0.080 0.000 2.467 161 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 161 F C -0.699 175.180 175.800 0.132 0.000 1.123 161 F CA -0.541 57.531 58.000 0.119 0.000 0.964 161 F CB 1.438 40.422 39.000 -0.027 0.000 1.136 161 F HN 0.432 nan 8.300 nan 0.000 0.447 162 V N 5.452 124.960 119.914 -0.677 0.000 3.158 162 V HA 0.555 4.675 4.120 -0.000 0.000 0.315 162 V C 0.185 175.882 176.094 -0.662 0.000 1.148 162 V CA -0.614 61.400 62.300 -0.478 0.000 1.042 162 V CB 1.495 33.189 31.823 -0.215 0.000 1.101 162 V HN 1.029 nan 8.190 nan 0.000 0.448 163 I N -0.473 119.910 120.570 -0.313 0.000 3.284 163 I HA 0.275 4.445 4.170 -0.000 0.000 0.231 163 I C 0.534 176.554 176.117 -0.162 0.000 1.041 163 I CA 0.713 61.882 61.300 -0.218 0.000 1.478 163 I CB 0.460 38.399 38.000 -0.101 0.000 1.340 163 I HN 0.926 nan 8.210 nan 0.000 0.449 164 D N 0.500 120.834 120.400 -0.110 0.000 2.317 164 D HA 0.353 4.993 4.640 -0.000 0.000 0.234 164 D C 0.701 176.954 176.300 -0.078 0.000 1.112 164 D CA 0.335 54.290 54.000 -0.074 0.000 0.840 164 D CB 1.841 42.612 40.800 -0.048 0.000 1.078 164 D HN 0.427 nan 8.370 nan 0.000 0.486 165 A N 4.243 127.001 122.820 -0.102 0.000 1.842 165 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 165 A C 1.677 179.149 177.584 -0.187 0.000 1.206 165 A CA 2.322 54.276 52.037 -0.140 0.000 0.630 165 A CB -0.859 18.060 19.000 -0.135 0.000 0.839 165 A HN 0.752 nan 8.150 nan 0.000 0.447 166 D N -1.675 118.606 120.400 -0.198 0.000 2.123 166 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 166 D C 1.624 177.633 176.300 -0.484 0.000 0.992 166 D CA 1.818 55.592 54.000 -0.377 0.000 0.833 166 D CB -0.865 39.790 40.800 -0.242 0.000 0.954 166 D HN 0.717 nan 8.370 nan 0.000 0.455 167 H N 0.445 119.365 119.070 -0.250 0.000 2.426 167 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 167 H C 0.464 175.730 175.328 -0.104 0.000 1.107 167 H CA 1.565 57.541 56.048 -0.121 0.000 1.298 167 H CB 0.173 29.904 29.762 -0.053 0.000 1.377 167 H HN 0.033 nan 8.280 nan 0.000 0.519 168 E N 0.420 120.585 120.200 -0.059 0.000 2.354 168 E HA 0.003 4.353 4.350 -0.000 0.000 0.252 168 E C 0.798 177.274 176.600 -0.206 0.000 1.330 168 E CA -0.155 56.182 56.400 -0.105 0.000 1.658 168 E CB -0.347 29.279 29.700 -0.123 0.000 1.460 168 E HN 0.637 nan 8.360 nan 0.000 0.435 169 H N 1.729 120.705 119.070 -0.156 0.000 2.517 169 H HA -0.241 4.315 4.556 -0.000 0.000 0.292 169 H C 2.158 177.350 175.328 -0.228 0.000 1.062 169 H CA 2.302 58.253 56.048 -0.162 0.000 1.117 169 H CB -0.328 29.355 29.762 -0.133 0.000 1.415 169 H HN 0.306 nan 8.280 nan 0.000 0.631 170 I N 0.267 120.791 120.570 -0.076 0.000 2.091 170 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 170 I C 2.925 178.672 176.117 -0.616 0.000 1.046 170 I CA 1.677 62.829 61.300 -0.247 0.000 1.306 170 I CB -1.258 36.662 38.000 -0.135 0.000 1.018 170 I HN 0.202 nan 8.210 nan 0.000 0.404 171 A N 2.046 124.266 122.820 -1.000 0.000 1.859 171 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 171 A C 2.401 179.566 177.584 -0.700 0.000 1.209 171 A CA 2.492 53.611 52.037 -1.530 0.000 0.639 171 A CB -1.134 17.070 19.000 -1.327 0.000 0.835 171 A HN 0.513 nan 8.150 nan 0.000 0.450 172 I N -0.537 119.781 120.570 -0.420 0.000 2.099 172 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 172 I C 2.583 178.576 176.117 -0.207 0.000 1.066 172 I CA 2.037 63.187 61.300 -0.250 0.000 1.324 172 I CB -0.445 37.434 38.000 -0.201 0.000 1.037 172 I HN 0.501 nan 8.210 nan 0.000 0.401 173 K N 1.268 121.550 120.400 -0.198 0.000 2.049 173 K HA -0.352 3.968 4.320 -0.000 0.000 0.219 173 K C 2.023 178.546 176.600 -0.128 0.000 1.056 173 K CA 2.601 58.804 56.287 -0.141 0.000 0.946 173 K CB -0.330 32.098 32.500 -0.121 0.000 0.723 173 K HN 0.264 nan 8.250 nan 0.000 0.453 174 E N -0.528 119.566 120.200 -0.176 0.000 2.130 174 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 174 E C 1.780 178.350 176.600 -0.050 0.000 0.998 174 E CA 1.310 57.651 56.400 -0.098 0.000 0.806 174 E CB -0.150 29.474 29.700 -0.127 0.000 0.738 174 E HN 0.517 nan 8.360 nan 0.000 0.459 175 A N 0.932 123.701 122.820 -0.085 0.000 1.858 175 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 175 A C 1.860 179.414 177.584 -0.049 0.000 1.190 175 A CA 1.766 53.777 52.037 -0.043 0.000 0.617 175 A CB -0.659 18.308 19.000 -0.054 0.000 0.827 175 A HN 0.228 nan 8.150 nan 0.000 0.443 176 N N 0.812 119.467 118.700 -0.074 0.000 2.004 176 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 176 N C 1.685 177.166 175.510 -0.049 0.000 1.064 176 N CA 1.564 54.571 53.050 -0.072 0.000 0.855 176 N CB -0.814 37.623 38.487 -0.083 0.000 1.056 176 N HN 0.654 nan 8.380 nan 0.000 0.423 177 N N 0.666 119.340 118.700 -0.043 0.000 2.247 177 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 177 N C 1.080 176.583 175.510 -0.012 0.000 1.009 177 N CA 0.809 53.843 53.050 -0.026 0.000 0.872 177 N CB -0.144 38.331 38.487 -0.021 0.000 0.980 177 N HN 0.166 nan 8.380 nan 0.000 0.436 178 L N 0.473 121.691 121.223 -0.007 0.000 2.607 178 L HA 0.330 4.670 4.340 -0.000 0.000 0.228 178 L C 0.462 177.330 176.870 -0.002 0.000 1.123 178 L CA 0.743 55.587 54.840 0.007 0.000 0.890 178 L CB -0.565 41.510 42.059 0.027 0.000 1.103 178 L HN 0.267 nan 8.230 nan 0.000 0.468 179 G N 1.657 110.448 108.800 -0.014 0.000 2.540 179 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 179 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 179 G C -0.404 174.490 174.900 -0.010 0.000 0.993 179 G CA 0.256 45.345 45.100 -0.018 0.000 1.327 179 G HN 0.118 nan 8.290 nan 0.000 0.485 180 I N 2.686 123.247 120.570 -0.015 0.000 2.608 180 I HA 0.194 4.364 4.170 -0.000 0.000 0.280 180 I C -2.270 173.846 176.117 -0.003 0.000 1.186 180 I CA -2.072 59.234 61.300 0.009 0.000 1.081 180 I CB 1.912 39.928 38.000 0.027 0.000 1.272 180 I HN 0.051 nan 8.210 nan 0.000 0.460 181 P HA -0.032 nan 4.420 nan 0.000 0.265 181 P C -0.427 176.849 177.300 -0.040 0.000 1.167 181 P CA 0.291 63.351 63.100 -0.066 0.000 0.760 181 P CB 0.628 32.366 31.700 0.064 0.000 0.783 182 V N 5.019 124.793 119.914 -0.234 0.000 2.380 182 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 182 V C -0.355 175.639 176.094 -0.166 0.000 1.015 182 V CA -0.301 61.933 62.300 -0.111 0.000 0.834 182 V CB 0.366 32.109 31.823 -0.133 0.000 1.009 182 V HN 0.329 nan 8.190 nan 0.000 0.428 183 F N 3.493 123.559 119.950 0.193 0.000 2.405 183 F HA 0.791 5.318 4.527 -0.000 0.000 0.355 183 F C 0.578 176.469 175.800 0.151 0.000 1.121 183 F CA -0.306 57.896 58.000 0.336 0.000 1.112 183 F CB 1.543 40.897 39.000 0.589 0.000 1.126 183 F HN 0.552 nan 8.300 nan 0.000 0.481 184 A N 4.262 127.179 122.820 0.162 0.000 2.520 184 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 184 A C -0.824 176.720 177.584 -0.066 0.000 1.051 184 A CA -0.795 51.185 52.037 -0.095 0.000 0.690 184 A CB 1.177 20.100 19.000 -0.129 0.000 1.281 184 A HN 0.838 nan 8.150 nan 0.000 0.402 185 I N 1.083 121.570 120.570 -0.138 0.000 2.301 185 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 185 I C -0.312 175.750 176.117 -0.091 0.000 1.046 185 I CA -0.687 60.554 61.300 -0.098 0.000 1.282 185 I CB 0.928 38.872 38.000 -0.093 0.000 1.409 185 I HN 0.446 nan 8.210 nan 0.000 0.484 186 V N 3.533 123.390 119.914 -0.095 0.000 2.398 186 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 186 V C -0.180 175.887 176.094 -0.044 0.000 1.026 186 V CA -0.481 61.765 62.300 -0.091 0.000 0.868 186 V CB 1.460 33.195 31.823 -0.146 0.000 0.982 186 V HN 0.834 nan 8.190 nan 0.000 0.443 187 D N 3.177 123.582 120.400 0.009 0.000 2.451 187 D HA 0.179 4.819 4.640 -0.000 0.000 0.259 187 D C 0.986 177.346 176.300 0.099 0.000 1.201 187 D CA 0.353 54.397 54.000 0.074 0.000 1.028 187 D CB 2.129 42.997 40.800 0.114 0.000 1.095 187 D HN 0.904 nan 8.370 nan 0.000 0.539 188 T N -0.720 113.935 114.554 0.168 0.000 3.802 188 T HA 0.023 4.373 4.350 -0.000 0.000 0.243 188 T C 0.558 175.430 174.700 0.285 0.000 0.934 188 T CA 0.140 62.365 62.100 0.208 0.000 0.931 188 T CB -0.878 68.124 68.868 0.224 0.000 1.167 188 T HN 0.532 nan 8.240 nan 0.000 0.655 189 N N -2.095 116.724 118.700 0.199 0.000 1.862 189 N HA 0.056 4.796 4.740 -0.000 0.000 0.235 189 N C -0.278 175.277 175.510 0.075 0.000 1.398 189 N CA -0.432 52.741 53.050 0.205 0.000 0.779 189 N CB 0.392 39.047 38.487 0.279 0.000 1.086 189 N HN 0.191 nan 8.380 nan 0.000 0.490 190 S N 0.117 115.834 115.700 0.028 0.000 2.645 190 S HA 0.222 4.692 4.470 -0.000 0.000 0.266 190 S C -0.824 173.738 174.600 -0.065 0.000 1.258 190 S CA -0.480 57.697 58.200 -0.038 0.000 0.990 190 S CB 0.950 64.115 63.200 -0.059 0.000 0.967 190 S HN 0.245 nan 8.310 nan 0.000 0.556 191 D N 1.728 122.072 120.400 -0.093 0.000 2.396 191 D HA 0.274 4.914 4.640 -0.000 0.000 0.225 191 D C -1.618 174.618 176.300 -0.106 0.000 1.121 191 D CA -2.062 51.881 54.000 -0.094 0.000 0.853 191 D CB 1.172 41.920 40.800 -0.087 0.000 1.043 191 D HN 0.148 nan 8.370 nan 0.000 0.500 192 P HA -0.012 nan 4.420 nan 0.000 0.249 192 P C 0.732 177.971 177.300 -0.101 0.000 1.241 192 P CA 0.100 63.127 63.100 -0.123 0.000 0.781 192 P CB 0.539 32.153 31.700 -0.143 0.000 1.088 193 D N 1.725 122.073 120.400 -0.087 0.000 2.116 193 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 193 D C 1.783 178.027 176.300 -0.094 0.000 0.998 193 D CA 1.827 55.781 54.000 -0.077 0.000 0.836 193 D CB -0.843 39.916 40.800 -0.068 0.000 0.951 193 D HN 0.134 nan 8.370 nan 0.000 0.449 194 G N -0.665 108.069 108.800 -0.110 0.000 3.609 194 G HA2 0.364 4.324 3.960 -0.000 0.000 0.280 194 G HA3 0.364 4.324 3.960 -0.000 0.000 0.280 194 G C -0.538 174.272 174.900 -0.150 0.000 1.155 194 G CA -0.280 44.745 45.100 -0.124 0.000 0.876 194 G HN 0.166 nan 8.290 nan 0.000 0.535 195 V N 1.036 120.854 119.914 -0.160 0.000 2.304 195 V HA 0.174 4.294 4.120 -0.000 0.000 0.278 195 V C 0.534 176.477 176.094 -0.252 0.000 1.018 195 V CA -0.922 61.266 62.300 -0.186 0.000 0.814 195 V CB 1.236 32.970 31.823 -0.148 0.000 1.021 195 V HN 0.190 nan 8.190 nan 0.000 0.440 196 D N 3.471 123.629 120.400 -0.403 0.000 2.127 196 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 196 D C 0.409 176.305 176.300 -0.674 0.000 1.000 196 D CA 2.114 55.716 54.000 -0.663 0.000 0.839 196 D CB 0.087 40.247 40.800 -1.067 0.000 0.955 196 D HN 0.502 nan 8.370 nan 0.000 0.446 197 F N 0.916 120.719 119.950 -0.245 0.000 2.291 197 F HA 0.292 4.819 4.527 -0.000 0.000 0.368 197 F C 0.373 176.140 175.800 -0.055 0.000 1.085 197 F CA -0.858 57.063 58.000 -0.132 0.000 1.165 197 F CB 0.868 39.771 39.000 -0.162 0.000 1.429 197 F HN -0.327 nan 8.300 nan 0.000 0.503 198 V N 5.298 125.250 119.914 0.063 0.000 2.740 198 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 198 V C 0.037 176.127 176.094 -0.007 0.000 1.054 198 V CA -0.091 62.176 62.300 -0.055 0.000 1.106 198 V CB 0.751 32.430 31.823 -0.241 0.000 0.957 198 V HN 0.559 nan 8.190 nan 0.000 0.486 199 I N 9.016 129.557 120.570 -0.049 0.000 2.466 199 I HA 0.384 4.554 4.170 -0.000 0.000 0.279 199 I C -2.095 173.978 176.117 -0.074 0.000 1.033 199 I CA -1.830 59.458 61.300 -0.020 0.000 1.123 199 I CB 1.707 39.684 38.000 -0.039 0.000 1.237 199 I HN 0.539 nan 8.210 nan 0.000 0.460 200 P HA 0.201 nan 4.420 nan 0.000 0.281 200 P C 0.331 177.688 177.300 0.094 0.000 1.274 200 P CA 0.443 63.537 63.100 -0.010 0.000 0.794 200 P CB 0.539 32.303 31.700 0.105 0.000 1.201 201 G N -1.091 107.797 108.800 0.148 0.000 2.663 201 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 201 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 201 G C -0.479 174.526 174.900 0.175 0.000 1.288 201 G CA -0.607 44.631 45.100 0.230 0.000 0.836 201 G HN 0.787 nan 8.290 nan 0.000 0.584 202 N N 1.020 119.840 118.700 0.200 0.000 2.357 202 N HA 0.064 4.804 4.740 -0.000 0.000 0.257 202 N C 1.331 176.897 175.510 0.093 0.000 1.250 202 N CA 0.759 53.863 53.050 0.089 0.000 0.862 202 N CB 0.586 39.050 38.487 -0.039 0.000 1.066 202 N HN 0.667 nan 8.380 nan 0.000 0.468 203 D N 1.083 121.538 120.400 0.092 0.000 2.379 203 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 203 D C -0.136 176.195 176.300 0.052 0.000 1.065 203 D CA 0.166 54.200 54.000 0.057 0.000 0.848 203 D CB 0.110 40.935 40.800 0.042 0.000 0.949 203 D HN 0.694 nan 8.370 nan 0.000 0.509 204 D N -0.607 119.858 120.400 0.108 0.000 2.530 204 D HA 0.266 4.906 4.640 -0.000 0.000 0.253 204 D C 0.223 176.602 176.300 0.131 0.000 1.338 204 D CA -0.475 53.578 54.000 0.090 0.000 0.806 204 D CB -0.040 40.801 40.800 0.069 0.000 1.160 204 D HN 0.202 nan 8.370 nan 0.000 0.514 205 A N 1.255 124.178 122.820 0.173 0.000 2.304 205 A HA 0.516 4.836 4.320 -0.000 0.000 0.271 205 A C 1.547 179.181 177.584 0.084 0.000 1.091 205 A CA -0.568 51.576 52.037 0.179 0.000 0.812 205 A CB 0.269 19.392 19.000 0.206 0.000 1.056 205 A HN 0.293 nan 8.150 nan 0.000 0.489 206 I N -1.054 119.555 120.570 0.065 0.000 2.614 206 I HA -0.094 4.076 4.170 -0.000 0.000 0.258 206 I C 1.429 177.558 176.117 0.020 0.000 1.189 206 I CA 1.569 62.889 61.300 0.033 0.000 1.462 206 I CB -1.006 37.009 38.000 0.025 0.000 1.092 206 I HN 0.726 nan 8.210 nan 0.000 0.442 207 R N 0.818 121.329 120.500 0.018 0.000 2.221 207 R HA 0.343 4.683 4.340 -0.000 0.000 0.195 207 R C 2.351 178.650 176.300 -0.002 0.000 0.956 207 R CA 0.880 56.982 56.100 0.002 0.000 1.064 207 R CB -0.070 30.226 30.300 -0.007 0.000 1.049 207 R HN 0.420 nan 8.270 nan 0.000 0.534 208 A N 1.715 124.543 122.820 0.013 0.000 1.997 208 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 208 A C 2.142 179.741 177.584 0.025 0.000 1.172 208 A CA 2.123 54.161 52.037 0.001 0.000 0.645 208 A CB -0.700 18.341 19.000 0.068 0.000 0.813 208 A HN 0.185 nan 8.150 nan 0.000 0.454 209 V N -2.274 117.664 119.914 0.040 0.000 2.337 209 V HA -0.107 4.013 4.120 -0.000 0.000 0.210 209 V C 2.341 178.468 176.094 0.055 0.000 1.053 209 V CA 2.121 64.459 62.300 0.062 0.000 1.093 209 V CB -2.126 29.723 31.823 0.043 0.000 0.690 209 V HN 0.650 nan 8.190 nan 0.000 0.475 210 T N 0.039 114.605 114.554 0.021 0.000 2.777 210 T HA -0.380 3.970 4.350 -0.000 0.000 0.259 210 T C 1.740 176.426 174.700 -0.023 0.000 1.034 210 T CA 2.573 64.668 62.100 -0.009 0.000 1.161 210 T CB -1.148 67.709 68.868 -0.019 0.000 0.843 210 T HN 0.333 nan 8.240 nan 0.000 0.477 211 L N 0.027 121.238 121.223 -0.020 0.000 1.932 211 L HA 0.027 4.367 4.340 -0.000 0.000 0.217 211 L C 2.483 179.315 176.870 -0.065 0.000 1.077 211 L CA 1.946 56.753 54.840 -0.054 0.000 0.765 211 L CB -1.271 40.750 42.059 -0.064 0.000 0.888 211 L HN 0.313 nan 8.230 nan 0.000 0.433 212 Y N -1.215 119.019 120.300 -0.110 0.000 2.145 212 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 212 Y C 2.459 178.307 175.900 -0.086 0.000 1.145 212 Y CA 1.542 59.568 58.100 -0.123 0.000 1.148 212 Y CB -0.102 38.309 38.460 -0.082 0.000 0.981 212 Y HN 0.202 nan 8.280 nan 0.000 0.507 213 L N -0.059 121.289 121.223 0.207 0.000 1.956 213 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 213 L C 2.525 179.358 176.870 -0.061 0.000 1.073 213 L CA 2.484 57.401 54.840 0.129 0.000 0.762 213 L CB -1.276 40.835 42.059 0.086 0.000 0.889 213 L HN 0.263 nan 8.230 nan 0.000 0.433 214 G N -1.489 107.259 108.800 -0.088 0.000 2.462 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 214 G C 1.258 176.069 174.900 -0.148 0.000 1.121 214 G CA 0.651 45.672 45.100 -0.131 0.000 0.758 214 G HN 0.659 nan 8.290 nan 0.000 0.559 215 A N -0.478 122.239 122.820 -0.172 0.000 2.415 215 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 215 A C 1.662 179.074 177.584 -0.287 0.000 1.299 215 A CA 0.312 52.198 52.037 -0.251 0.000 0.899 215 A CB 0.340 19.128 19.000 -0.354 0.000 0.997 215 A HN 0.193 nan 8.150 nan 0.000 0.506 216 V N -1.678 118.123 119.914 -0.189 0.000 3.359 216 V HA 0.097 4.217 4.120 -0.000 0.000 0.245 216 V C 2.466 178.534 176.094 -0.045 0.000 1.247 216 V CA 1.091 63.290 62.300 -0.169 0.000 1.145 216 V CB 0.155 31.843 31.823 -0.225 0.000 0.906 216 V HN 0.473 nan 8.190 nan 0.000 0.464 217 A N 0.373 123.169 122.820 -0.039 0.000 2.168 217 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 217 A C 1.484 179.032 177.584 -0.060 0.000 1.152 217 A CA 1.112 53.145 52.037 -0.007 0.000 0.716 217 A CB -0.275 18.607 19.000 -0.197 0.000 0.794 217 A HN 0.556 nan 8.150 nan 0.000 0.465 218 A N -0.695 122.064 122.820 -0.101 0.000 3.173 218 A HA 0.551 4.871 4.320 -0.000 0.000 0.304 218 A C 0.577 178.093 177.584 -0.113 0.000 1.318 218 A CA 0.583 52.557 52.037 -0.105 0.000 1.069 218 A CB -0.412 18.517 19.000 -0.119 0.000 1.147 218 A HN 0.620 nan 8.150 nan 0.000 0.547 219 T N -1.922 112.574 114.554 -0.096 0.000 3.704 219 T HA -0.102 4.248 4.350 -0.000 0.000 0.314 219 T C 0.900 175.546 174.700 -0.090 0.000 0.871 219 T CA 1.213 63.252 62.100 -0.101 0.000 1.055 219 T CB -0.719 68.068 68.868 -0.135 0.000 1.091 219 T HN 0.278 nan 8.240 nan 0.000 0.619 220 V N 3.000 122.860 119.914 -0.090 0.000 3.406 220 V HA 0.329 4.449 4.120 -0.000 0.000 0.263 220 V C 2.437 178.494 176.094 -0.061 0.000 1.172 220 V CA 1.372 63.619 62.300 -0.088 0.000 1.140 220 V CB -0.382 31.370 31.823 -0.118 0.000 0.784 220 V HN 0.507 nan 8.190 nan 0.000 0.467 221 R N 1.045 121.514 120.500 -0.051 0.000 2.280 221 R HA -0.059 4.281 4.340 -0.000 0.000 0.207 221 R C 0.266 176.538 176.300 -0.048 0.000 1.043 221 R CA 0.987 57.058 56.100 -0.048 0.000 1.006 221 R CB 0.252 30.523 30.300 -0.049 0.000 0.885 221 R HN 0.324 nan 8.270 nan 0.000 0.467 222 E N -0.016 120.154 120.200 -0.049 0.000 3.303 222 E HA 0.184 4.534 4.350 -0.000 0.000 0.215 222 E C -0.263 176.313 176.600 -0.040 0.000 1.181 222 E CA -0.190 56.184 56.400 -0.042 0.000 0.998 222 E CB 1.325 31.000 29.700 -0.042 0.000 1.312 222 E HN 0.440 nan 8.360 nan 0.000 0.412 223 G N 1.293 110.071 108.800 -0.037 0.000 2.763 223 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.205 223 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.205 223 G C 1.183 176.069 174.900 -0.023 0.000 1.137 223 G CA -0.189 44.891 45.100 -0.032 0.000 0.839 223 G HN 0.277 nan 8.290 nan 0.000 0.596 224 R N 0.793 121.281 120.500 -0.020 0.000 2.391 224 R HA 0.440 4.780 4.340 -0.000 0.000 0.249 224 R C 0.444 176.735 176.300 -0.015 0.000 0.957 224 R CA 0.413 56.504 56.100 -0.014 0.000 1.093 224 R CB -0.329 29.965 30.300 -0.011 0.000 1.156 224 R HN 0.087 nan 8.270 nan 0.000 0.526 225 S N 0.000 115.689 115.700 -0.019 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517