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 2qal_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 0.000 176.354 176.300 0.091 0.000 1.140 8 M CA 0.000 55.358 55.300 0.096 0.000 0.988 8 M CB 0.000 32.626 32.600 0.044 0.000 1.302 9 L N 1.886 123.158 121.223 0.082 0.000 1.925 9 L HA -0.118 4.221 4.340 -0.000 0.000 0.232 9 L C 1.618 178.534 176.870 0.077 0.000 1.089 9 L CA 2.517 57.397 54.840 0.066 0.000 0.806 9 L CB -0.709 41.384 42.059 0.056 0.000 0.899 9 L HN 0.404 nan 8.230 nan 0.000 0.435 10 K N -0.293 120.154 120.400 0.078 0.000 2.360 10 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 10 K C 1.924 178.592 176.600 0.112 0.000 1.046 10 K CA 0.901 57.236 56.287 0.079 0.000 0.940 10 K CB -0.432 32.103 32.500 0.059 0.000 0.748 10 K HN 0.582 nan 8.250 nan 0.000 0.465 11 A N 1.347 124.253 122.820 0.142 0.000 2.084 11 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 11 A C 1.896 179.637 177.584 0.260 0.000 1.161 11 A CA 1.594 53.757 52.037 0.211 0.000 0.653 11 A CB -0.751 18.383 19.000 0.223 0.000 0.802 11 A HN 0.376 nan 8.150 nan 0.000 0.457 12 G N -0.635 108.264 108.800 0.165 0.000 3.392 12 G HA2 0.380 4.339 3.960 -0.000 0.000 0.247 12 G HA3 0.380 4.339 3.960 -0.000 0.000 0.247 12 G C -0.034 174.968 174.900 0.169 0.000 1.161 12 G CA 0.474 45.660 45.100 0.144 0.000 1.739 12 G HN 0.438 nan 8.290 nan 0.000 0.619 13 V N 1.268 121.317 119.914 0.224 0.000 2.965 13 V HA 0.259 4.379 4.120 -0.000 0.000 0.403 13 V C 0.416 176.618 176.094 0.180 0.000 1.393 13 V CA -0.167 62.240 62.300 0.180 0.000 1.554 13 V CB -0.711 31.183 31.823 0.118 0.000 1.360 13 V HN 0.748 nan 8.190 nan 0.000 0.657 14 H N -0.609 118.423 119.070 -0.063 0.000 1.947 14 H HA -0.024 4.532 4.556 -0.000 0.000 0.128 14 H C 0.915 175.793 175.328 -0.751 0.000 0.904 14 H CA 0.664 56.491 56.048 -0.368 0.000 0.522 14 H CB -0.265 29.379 29.762 -0.197 0.000 0.446 14 H HN 0.446 nan 8.280 nan 0.000 0.300 15 F N 2.422 121.858 119.950 -0.856 0.000 1.378 15 F HA -0.204 4.322 4.527 -0.000 0.000 0.066 15 F C 1.132 176.701 175.800 -0.386 0.000 0.132 15 F CA 0.871 58.513 58.000 -0.595 0.000 0.283 15 F CB -1.654 37.216 39.000 -0.216 0.000 0.715 15 F HN 0.395 nan 8.300 nan 0.000 0.665 16 G N -0.834 108.210 108.800 0.407 0.000 2.529 16 G HA2 0.408 4.367 3.960 -0.000 0.000 0.277 16 G HA3 0.408 4.367 3.960 -0.000 0.000 0.277 16 G C -1.229 173.855 174.900 0.307 0.000 1.383 16 G CA 0.560 45.851 45.100 0.318 0.000 1.050 16 G HN 1.263 nan 8.290 nan 0.000 0.526 17 H N -3.440 115.729 119.070 0.165 0.000 2.904 17 H HA 0.396 4.952 4.556 -0.000 0.000 0.290 17 H C -1.104 174.296 175.328 0.119 0.000 1.437 17 H CA -0.140 55.973 56.048 0.109 0.000 1.147 17 H CB 0.857 30.646 29.762 0.045 0.000 1.824 17 H HN 0.611 nan 8.280 nan 0.000 0.505 18 Q N -0.212 119.477 119.800 -0.185 0.000 3.185 18 Q HA -0.155 4.185 4.340 -0.000 0.000 0.034 18 Q C 0.624 176.534 176.000 -0.150 0.000 1.683 18 Q CA 1.225 56.962 55.803 -0.109 0.000 0.263 18 Q CB -0.867 27.912 28.738 0.067 0.000 0.583 18 Q HN 0.878 nan 8.270 nan 0.000 0.322 19 T N 1.731 116.107 114.554 -0.296 0.000 2.456 19 T HA -0.093 4.256 4.350 -0.000 0.000 0.235 19 T C 0.531 175.017 174.700 -0.357 0.000 1.299 19 T CA 1.657 63.556 62.100 -0.334 0.000 1.429 19 T CB 0.168 68.772 68.868 -0.440 0.000 0.916 19 T HN 0.446 nan 8.240 nan 0.000 0.387 20 R N 0.300 120.447 120.500 -0.589 0.000 2.782 20 R HA 0.227 4.566 4.340 -0.000 0.000 0.293 20 R C -0.595 175.616 176.300 -0.149 0.000 1.333 20 R CA -0.133 55.753 56.100 -0.358 0.000 1.479 20 R CB 0.357 30.535 30.300 -0.205 0.000 1.306 20 R HN 0.567 nan 8.270 nan 0.000 0.654 21 Y N -0.791 119.557 120.300 0.080 0.000 2.589 21 Y HA 0.023 4.572 4.550 -0.000 0.000 0.271 21 Y C 1.457 177.524 175.900 0.278 0.000 1.107 21 Y CA -1.174 57.018 58.100 0.153 0.000 1.273 21 Y CB -0.412 38.088 38.460 0.067 0.000 1.266 21 Y HN 0.275 nan 8.280 nan 0.000 0.504 22 W N 2.515 123.790 121.300 -0.040 0.000 2.332 22 W HA -0.372 4.287 4.660 -0.000 0.000 0.217 22 W C -0.312 176.223 176.519 0.027 0.000 0.827 22 W CA 0.780 58.087 57.345 -0.065 0.000 1.632 22 W CB -1.328 27.954 29.460 -0.297 0.000 1.395 22 W HN 0.405 nan 8.180 nan 0.000 0.636 23 N N 0.563 118.937 118.700 -0.544 0.000 2.999 23 N HA 0.172 4.912 4.740 -0.000 0.000 0.244 23 N C -2.453 172.485 175.510 -0.954 0.000 1.106 23 N CA -0.634 51.957 53.050 -0.765 0.000 1.018 23 N CB 1.403 39.739 38.487 -0.252 0.000 1.600 23 N HN -0.129 nan 8.380 nan 0.000 0.621 24 P HA -0.151 nan 4.420 nan 0.000 0.225 24 P C 0.384 177.545 177.300 -0.232 0.000 1.141 24 P CA 1.198 63.841 63.100 -0.762 0.000 0.774 24 P CB 0.188 31.610 31.700 -0.464 0.000 0.760 25 K N -1.760 118.532 120.400 -0.179 0.000 2.314 25 K HA 0.129 4.448 4.320 -0.000 0.000 0.198 25 K C 1.482 178.146 176.600 0.105 0.000 1.045 25 K CA 0.764 57.035 56.287 -0.026 0.000 0.988 25 K CB -0.049 32.443 32.500 -0.014 0.000 0.783 25 K HN 0.109 nan 8.250 nan 0.000 0.484 26 M N 0.933 120.636 119.600 0.172 0.000 2.502 26 M HA 0.018 4.498 4.480 -0.000 0.000 0.243 26 M C 1.652 178.159 176.300 0.345 0.000 1.130 26 M CA 0.658 56.193 55.300 0.393 0.000 1.055 26 M CB -0.164 32.666 32.600 0.384 0.000 1.457 26 M HN -0.019 nan 8.290 nan 0.000 0.488 27 K N 1.916 122.490 120.400 0.290 0.000 2.034 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 27 K C -1.166 175.444 176.600 0.016 0.000 1.051 27 K CA 1.768 58.225 56.287 0.284 0.000 0.931 27 K CB -1.455 31.237 32.500 0.320 0.000 0.715 27 K HN 0.151 nan 8.250 nan 0.000 0.446 28 P HA -0.066 nan 4.420 nan 0.000 0.242 28 P C 0.062 176.984 177.300 -0.630 0.000 1.198 28 P CA 0.904 63.705 63.100 -0.499 0.000 0.756 28 P CB -0.155 31.113 31.700 -0.719 0.000 0.911 29 F N -2.923 117.086 119.950 0.099 0.000 2.817 29 F HA 0.281 4.808 4.527 -0.000 0.000 0.333 29 F C 0.943 176.811 175.800 0.114 0.000 1.085 29 F CA -0.766 57.289 58.000 0.092 0.000 1.170 29 F CB -0.210 38.846 39.000 0.092 0.000 1.066 29 F HN -0.269 nan 8.300 nan 0.000 0.564 30 I N 0.067 120.780 120.570 0.239 0.000 2.472 30 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 30 I C 0.881 177.062 176.117 0.107 0.000 1.016 30 I CA -0.326 61.068 61.300 0.158 0.000 1.348 30 I CB 1.013 39.045 38.000 0.055 0.000 1.417 30 I HN -0.004 nan 8.210 nan 0.000 0.521 31 F N 3.652 123.566 119.950 -0.060 0.000 2.202 31 F HA 0.470 4.997 4.527 -0.000 0.000 0.279 31 F C 1.223 176.940 175.800 -0.139 0.000 1.077 31 F CA 1.059 59.015 58.000 -0.074 0.000 1.193 31 F CB -0.203 38.772 39.000 -0.042 0.000 1.090 31 F HN 0.413 nan 8.300 nan 0.000 0.516 32 G N -1.443 107.244 108.800 -0.187 0.000 3.085 32 G HA2 0.525 4.485 3.960 -0.000 0.000 0.264 32 G HA3 0.525 4.485 3.960 -0.000 0.000 0.264 32 G C -1.398 173.342 174.900 -0.266 0.000 1.206 32 G CA -0.261 44.637 45.100 -0.337 0.000 0.809 32 G HN 0.625 nan 8.290 nan 0.000 0.592 33 A N -0.067 122.649 122.820 -0.173 0.000 2.816 33 A HA 0.470 4.790 4.320 -0.000 0.000 0.208 33 A C 0.539 178.093 177.584 -0.049 0.000 0.896 33 A CA 0.009 51.998 52.037 -0.080 0.000 1.183 33 A CB -0.379 18.593 19.000 -0.047 0.000 1.249 33 A HN 0.976 nan 8.150 nan 0.000 0.484 34 R N 0.880 121.349 120.500 -0.051 0.000 2.678 34 R HA 0.066 4.406 4.340 -0.000 0.000 0.264 34 R C 0.072 176.342 176.300 -0.049 0.000 0.995 34 R CA 0.990 57.057 56.100 -0.054 0.000 1.098 34 R CB -0.322 29.944 30.300 -0.057 0.000 0.949 34 R HN 0.421 nan 8.270 nan 0.000 0.422 35 N N 1.761 120.431 118.700 -0.050 0.000 2.696 35 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 35 N C -0.887 174.600 175.510 -0.038 0.000 1.031 35 N CA 1.144 54.168 53.050 -0.044 0.000 0.730 35 N CB -0.408 38.050 38.487 -0.049 0.000 0.894 35 N HN 0.792 nan 8.380 nan 0.000 0.544 36 K N -3.085 117.291 120.400 -0.040 0.000 2.971 36 K HA -0.221 4.099 4.320 -0.000 0.000 0.265 36 K C -0.500 176.073 176.600 -0.045 0.000 1.052 36 K CA 1.135 57.395 56.287 -0.045 0.000 0.780 36 K CB -1.153 31.318 32.500 -0.048 0.000 1.214 36 K HN 0.276 nan 8.250 nan 0.000 0.478 37 V N 0.937 120.842 119.914 -0.015 0.000 2.623 37 V HA 0.279 4.398 4.120 -0.000 0.000 0.304 37 V C -0.614 175.544 176.094 0.107 0.000 1.054 37 V CA -1.040 61.270 62.300 0.017 0.000 0.882 37 V CB 1.309 33.139 31.823 0.011 0.000 1.002 37 V HN 0.300 nan 8.190 nan 0.000 0.424 38 H N 6.223 125.276 119.070 -0.029 0.000 3.001 38 H HA 0.314 4.870 4.556 -0.000 0.000 0.334 38 H C -0.057 175.331 175.328 0.101 0.000 1.034 38 H CA 0.448 56.504 56.048 0.013 0.000 1.420 38 H CB 0.404 30.192 29.762 0.044 0.000 1.405 38 H HN 0.422 nan 8.280 nan 0.000 0.593 39 I N 6.019 126.658 120.570 0.114 0.000 2.382 39 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 39 I C 0.488 176.724 176.117 0.200 0.000 1.002 39 I CA -0.601 60.813 61.300 0.191 0.000 1.135 39 I CB 0.559 38.667 38.000 0.181 0.000 1.288 39 I HN 0.483 nan 8.210 nan 0.000 0.448 40 I N 4.823 125.513 120.570 0.201 0.000 2.932 40 I HA -0.164 4.006 4.170 -0.000 0.000 0.295 40 I C 1.090 177.301 176.117 0.156 0.000 1.227 40 I CA 0.380 61.790 61.300 0.184 0.000 1.429 40 I CB 0.072 38.164 38.000 0.154 0.000 1.339 40 I HN 0.567 nan 8.210 nan 0.000 0.589 41 N N 5.612 124.424 118.700 0.187 0.000 3.124 41 N HA 0.166 4.906 4.740 -0.000 0.000 0.284 41 N C 0.948 176.468 175.510 0.017 0.000 1.209 41 N CA -0.173 52.963 53.050 0.144 0.000 1.149 41 N CB 0.071 38.699 38.487 0.234 0.000 1.434 41 N HN 0.529 nan 8.380 nan 0.000 0.529 42 L N 0.687 121.870 121.223 -0.066 0.000 2.263 42 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 42 L C 1.748 178.554 176.870 -0.107 0.000 1.111 42 L CA 0.843 55.645 54.840 -0.063 0.000 0.773 42 L CB -0.523 41.507 42.059 -0.048 0.000 0.906 42 L HN 0.527 nan 8.230 nan 0.000 0.439 43 E N 1.177 121.297 120.200 -0.133 0.000 2.463 43 E HA -0.226 4.123 4.350 -0.000 0.000 0.201 43 E C 1.514 178.083 176.600 -0.053 0.000 1.045 43 E CA 0.987 57.327 56.400 -0.101 0.000 0.872 43 E CB -0.130 29.508 29.700 -0.104 0.000 0.797 43 E HN 0.551 nan 8.360 nan 0.000 0.538 44 K N -0.056 120.319 120.400 -0.043 0.000 2.553 44 K HA 0.139 4.458 4.320 -0.000 0.000 0.205 44 K C 1.110 177.657 176.600 -0.089 0.000 1.168 44 K CA 0.098 56.371 56.287 -0.024 0.000 1.043 44 K CB 0.710 33.245 32.500 0.058 0.000 0.967 44 K HN -0.130 nan 8.250 nan 0.000 0.585 45 T N 0.194 114.637 114.554 -0.185 0.000 2.809 45 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 45 T C 1.757 175.899 174.700 -0.930 0.000 1.039 45 T CA 1.416 63.284 62.100 -0.386 0.000 1.141 45 T CB -0.025 68.682 68.868 -0.268 0.000 0.869 45 T HN 0.165 nan 8.240 nan 0.000 0.437 46 V N 2.754 122.157 119.914 -0.853 0.000 2.332 46 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 46 V C -0.963 174.843 176.094 -0.480 0.000 1.055 46 V CA 1.627 63.363 62.300 -0.940 0.000 1.038 46 V CB -1.467 30.196 31.823 -0.267 0.000 0.651 46 V HN 0.311 nan 8.190 nan 0.000 0.450 47 P HA -0.109 nan 4.420 nan 0.000 0.219 47 P C 2.153 179.433 177.300 -0.035 0.000 1.146 47 P CA 1.767 64.819 63.100 -0.079 0.000 0.808 47 P CB -0.174 31.499 31.700 -0.046 0.000 0.779 48 M N -2.391 117.132 119.600 -0.127 0.000 2.117 48 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 48 M C 1.806 178.246 176.300 0.232 0.000 1.065 48 M CA 1.646 56.953 55.300 0.011 0.000 1.114 48 M CB -1.511 31.046 32.600 -0.071 0.000 1.361 48 M HN -0.059 nan 8.290 nan 0.000 0.408 49 F N 1.665 121.686 119.950 0.119 0.000 2.147 49 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 49 F C 2.058 178.005 175.800 0.245 0.000 1.084 49 F CA 1.079 59.223 58.000 0.239 0.000 1.268 49 F CB -2.067 37.052 39.000 0.199 0.000 1.009 49 F HN 0.258 nan 8.300 nan 0.000 0.486 50 N N 0.547 119.459 118.700 0.354 0.000 1.997 50 N HA -0.185 4.555 4.740 -0.000 0.000 0.198 50 N C 1.792 177.465 175.510 0.271 0.000 1.063 50 N CA 1.660 54.860 53.050 0.250 0.000 0.860 50 N CB -0.670 37.918 38.487 0.170 0.000 1.063 50 N HN 0.145 nan 8.380 nan 0.000 0.424 51 E N 0.354 120.724 120.200 0.284 0.000 2.169 51 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 51 E C 1.777 178.736 176.600 0.598 0.000 1.016 51 E CA 1.355 57.982 56.400 0.379 0.000 0.817 51 E CB -0.360 29.517 29.700 0.294 0.000 0.736 51 E HN 0.436 nan 8.360 nan 0.000 0.462 52 A N 0.904 124.084 122.820 0.601 0.000 1.826 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 52 A C 2.187 179.895 177.584 0.207 0.000 1.212 52 A CA 0.866 53.263 52.037 0.598 0.000 0.605 52 A CB -0.695 18.719 19.000 0.691 0.000 0.861 52 A HN 0.159 nan 8.150 nan 0.000 0.447 53 L N -0.062 121.260 121.223 0.166 0.000 2.189 53 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 53 L C 2.817 179.670 176.870 -0.029 0.000 1.097 53 L CA 1.721 56.546 54.840 -0.026 0.000 0.764 53 L CB -1.204 40.868 42.059 0.022 0.000 0.900 53 L HN 0.463 nan 8.230 nan 0.000 0.436 54 A N -0.799 122.066 122.820 0.075 0.000 1.821 54 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 54 A C 2.075 179.679 177.584 0.033 0.000 1.214 54 A CA 1.173 53.250 52.037 0.068 0.000 0.608 54 A CB -0.520 18.558 19.000 0.130 0.000 0.862 54 A HN 0.357 nan 8.150 nan 0.000 0.448 55 E N -0.259 119.998 120.200 0.096 0.000 2.273 55 E HA -0.181 4.168 4.350 -0.000 0.000 0.198 55 E C 1.812 178.355 176.600 -0.096 0.000 1.002 55 E CA 0.781 57.221 56.400 0.067 0.000 0.828 55 E CB -0.552 29.255 29.700 0.178 0.000 0.747 55 E HN 0.442 nan 8.360 nan 0.000 0.491 56 L N 2.643 123.702 121.223 -0.274 0.000 1.961 56 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 56 L C 2.100 178.803 176.870 -0.280 0.000 1.075 56 L CA 2.037 56.572 54.840 -0.509 0.000 0.749 56 L CB -1.008 40.640 42.059 -0.685 0.000 0.890 56 L HN 0.175 nan 8.230 nan 0.000 0.433 57 N N -0.125 118.450 118.700 -0.209 0.000 2.192 57 N HA -0.296 4.444 4.740 -0.000 0.000 0.188 57 N C 1.804 177.260 175.510 -0.090 0.000 1.013 57 N CA 1.613 54.580 53.050 -0.138 0.000 0.863 57 N CB -0.414 38.010 38.487 -0.106 0.000 0.990 57 N HN 0.380 nan 8.380 nan 0.000 0.430 58 K N 1.332 121.690 120.400 -0.070 0.000 1.975 58 K HA -0.195 4.125 4.320 -0.000 0.000 0.225 58 K C 2.130 178.712 176.600 -0.030 0.000 1.050 58 K CA 2.261 58.530 56.287 -0.030 0.000 0.992 58 K CB -0.497 32.003 32.500 -0.000 0.000 0.738 58 K HN 0.356 nan 8.250 nan 0.000 0.446 59 I N 0.441 120.992 120.570 -0.032 0.000 2.756 59 I HA -0.038 4.132 4.170 -0.000 0.000 0.262 59 I C 2.297 178.395 176.117 -0.032 0.000 1.225 59 I CA 1.329 62.618 61.300 -0.019 0.000 1.472 59 I CB -0.855 37.144 38.000 -0.002 0.000 1.094 59 I HN 0.129 nan 8.210 nan 0.000 0.454 60 A N 1.197 123.978 122.820 -0.065 0.000 2.178 60 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 60 A C 2.494 180.050 177.584 -0.047 0.000 1.157 60 A CA 1.605 53.603 52.037 -0.065 0.000 0.689 60 A CB -0.944 17.992 19.000 -0.108 0.000 0.787 60 A HN 0.614 nan 8.150 nan 0.000 0.465 61 S N 0.731 116.408 115.700 -0.039 0.000 2.348 61 S HA -0.163 4.306 4.470 -0.000 0.000 0.221 61 S C 1.099 175.687 174.600 -0.020 0.000 1.033 61 S CA 0.994 59.176 58.200 -0.030 0.000 1.010 61 S CB -0.444 62.742 63.200 -0.022 0.000 0.891 61 S HN 0.525 nan 8.310 nan 0.000 0.442 62 R N 2.541 123.034 120.500 -0.011 0.000 3.710 62 R HA 0.390 4.730 4.340 -0.000 0.000 0.201 62 R C -0.022 176.281 176.300 0.005 0.000 1.641 62 R CA -0.105 55.994 56.100 -0.002 0.000 1.390 62 R CB -1.140 29.162 30.300 0.003 0.000 1.341 62 R HN 0.370 nan 8.270 nan 0.000 0.728 63 K N 0.264 120.663 120.400 -0.003 0.000 3.003 63 K HA -0.195 4.125 4.320 -0.000 0.000 0.257 63 K C 0.329 176.947 176.600 0.030 0.000 0.958 63 K CA 0.960 57.250 56.287 0.004 0.000 0.707 63 K CB -1.573 30.940 32.500 0.021 0.000 1.279 63 K HN 0.894 nan 8.250 nan 0.000 0.479 64 G N 1.972 110.780 108.800 0.014 0.000 2.118 64 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.268 64 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.268 64 G C 0.105 175.063 174.900 0.097 0.000 1.006 64 G CA -0.042 45.077 45.100 0.032 0.000 1.066 64 G HN 0.230 nan 8.290 nan 0.000 0.388 65 K N 2.972 123.482 120.400 0.184 0.000 2.165 65 K HA 0.052 4.372 4.320 -0.000 0.000 0.270 65 K C 0.349 177.164 176.600 0.358 0.000 1.091 65 K CA -0.038 56.510 56.287 0.436 0.000 1.019 65 K CB 0.309 32.992 32.500 0.305 0.000 1.101 65 K HN 0.311 nan 8.250 nan 0.000 0.397 66 I N 3.586 124.375 120.570 0.366 0.000 2.385 66 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 66 I C 0.212 176.655 176.117 0.542 0.000 0.988 66 I CA -0.763 60.725 61.300 0.313 0.000 1.265 66 I CB 0.958 39.102 38.000 0.240 0.000 1.388 66 I HN 0.417 nan 8.210 nan 0.000 0.480 67 L N 6.275 127.741 121.223 0.405 0.000 2.324 67 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 67 L C -0.958 176.192 176.870 0.465 0.000 1.012 67 L CA -0.545 54.585 54.840 0.482 0.000 0.859 67 L CB 0.712 42.974 42.059 0.339 0.000 1.224 67 L HN 0.298 nan 8.230 nan 0.000 0.429 68 F N 3.535 123.684 119.950 0.332 0.000 2.438 68 F HA 0.310 4.837 4.527 -0.000 0.000 0.356 68 F C 0.367 176.383 175.800 0.360 0.000 1.099 68 F CA -0.455 57.755 58.000 0.349 0.000 1.185 68 F CB 1.056 40.241 39.000 0.308 0.000 1.115 68 F HN -0.024 nan 8.300 nan 0.000 0.526 69 V N 2.076 122.242 119.914 0.421 0.000 2.495 69 V HA 0.796 4.916 4.120 -0.000 0.000 0.298 69 V C 0.286 176.556 176.094 0.293 0.000 1.031 69 V CA -0.770 61.755 62.300 0.375 0.000 0.871 69 V CB 1.585 33.571 31.823 0.272 0.000 0.988 69 V HN 0.891 nan 8.190 nan 0.000 0.432 70 G N 1.591 110.583 108.800 0.320 0.000 4.677 70 G HA2 0.184 4.143 3.960 -0.000 0.000 0.225 70 G HA3 0.184 4.143 3.960 -0.000 0.000 0.225 70 G C 0.511 175.564 174.900 0.255 0.000 0.876 70 G CA 0.250 45.500 45.100 0.250 0.000 0.652 70 G HN 0.600 nan 8.290 nan 0.000 0.481 71 T N 0.888 115.622 114.554 0.300 0.000 2.760 71 T HA -0.135 4.214 4.350 -0.000 0.000 0.269 71 T C 1.611 176.446 174.700 0.225 0.000 1.047 71 T CA 1.474 63.750 62.100 0.293 0.000 1.139 71 T CB -0.208 68.858 68.868 0.331 0.000 0.855 71 T HN 0.764 nan 8.240 nan 0.000 0.471 72 K N 1.664 122.188 120.400 0.206 0.000 2.542 72 K HA 0.075 4.394 4.320 -0.000 0.000 0.276 72 K C 1.274 177.876 176.600 0.004 0.000 0.963 72 K CA -0.326 55.955 56.287 -0.010 0.000 0.975 72 K CB 0.624 33.074 32.500 -0.082 0.000 0.901 72 K HN -0.119 nan 8.250 nan 0.000 0.506 73 R N 2.510 122.987 120.500 -0.038 0.000 2.088 73 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 73 R C 2.132 178.431 176.300 -0.001 0.000 1.136 73 R CA 2.486 58.573 56.100 -0.021 0.000 0.926 73 R CB -1.321 28.964 30.300 -0.025 0.000 0.837 73 R HN 0.877 nan 8.270 nan 0.000 0.429 74 A N 0.435 123.253 122.820 -0.003 0.000 1.852 74 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 74 A C 2.463 180.057 177.584 0.016 0.000 1.215 74 A CA 2.880 54.921 52.037 0.006 0.000 0.641 74 A CB -1.577 17.425 19.000 0.003 0.000 0.838 74 A HN 0.603 nan 8.150 nan 0.000 0.450 75 A N -1.387 121.450 122.820 0.028 0.000 2.019 75 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 75 A C 2.337 179.955 177.584 0.057 0.000 1.164 75 A CA 2.058 54.124 52.037 0.048 0.000 0.644 75 A CB -1.044 18.001 19.000 0.075 0.000 0.805 75 A HN 0.638 nan 8.150 nan 0.000 0.449 76 S N -0.350 115.390 115.700 0.067 0.000 2.434 76 S HA -0.334 4.135 4.470 -0.000 0.000 0.240 76 S C 1.957 176.594 174.600 0.063 0.000 1.052 76 S CA 2.132 60.388 58.200 0.093 0.000 1.198 76 S CB -0.507 62.730 63.200 0.061 0.000 1.124 76 S HN 0.703 nan 8.310 nan 0.000 0.426 77 E N -0.062 120.162 120.200 0.041 0.000 2.273 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 77 E C 1.807 178.375 176.600 -0.053 0.000 1.002 77 E CA 0.986 57.391 56.400 0.008 0.000 0.828 77 E CB -0.250 29.456 29.700 0.011 0.000 0.747 77 E HN 0.578 nan 8.360 nan 0.000 0.491 78 A N -0.227 122.565 122.820 -0.045 0.000 1.887 78 A HA -0.002 4.317 4.320 -0.000 0.000 0.210 78 A C 2.269 179.775 177.584 -0.129 0.000 1.221 78 A CA 0.528 52.520 52.037 -0.075 0.000 0.635 78 A CB -0.400 18.583 19.000 -0.029 0.000 0.881 78 A HN 0.154 nan 8.150 nan 0.000 0.456 79 V N 2.273 122.149 119.914 -0.063 0.000 2.363 79 V HA -0.429 3.690 4.120 -0.000 0.000 0.254 79 V C 2.565 178.427 176.094 -0.387 0.000 1.074 79 V CA 2.725 64.997 62.300 -0.046 0.000 1.069 79 V CB -1.231 30.678 31.823 0.142 0.000 0.659 79 V HN 0.844 nan 8.190 nan 0.000 0.455 80 K N 0.680 120.647 120.400 -0.723 0.000 1.991 80 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 80 K C 1.729 177.764 176.600 -0.942 0.000 1.049 80 K CA 2.099 57.385 56.287 -1.669 0.000 0.932 80 K CB -0.832 30.983 32.500 -1.141 0.000 0.717 80 K HN 0.445 nan 8.250 nan 0.000 0.441 81 D N 1.834 121.930 120.400 -0.506 0.000 2.106 81 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 81 D C 2.172 178.265 176.300 -0.345 0.000 0.997 81 D CA 1.778 55.581 54.000 -0.329 0.000 0.834 81 D CB -0.627 40.043 40.800 -0.218 0.000 0.956 81 D HN 0.436 nan 8.370 nan 0.000 0.448 82 A N 1.756 124.358 122.820 -0.365 0.000 1.852 82 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 82 A C 2.450 179.617 177.584 -0.696 0.000 1.215 82 A CA 3.269 55.049 52.037 -0.429 0.000 0.641 82 A CB -1.189 17.611 19.000 -0.333 0.000 0.838 82 A HN 0.308 nan 8.150 nan 0.000 0.450 83 A N -1.343 120.867 122.820 -1.017 0.000 2.019 83 A HA 0.052 4.371 4.320 -0.000 0.000 0.219 83 A C 1.996 179.334 177.584 -0.410 0.000 1.164 83 A CA 1.472 52.903 52.037 -1.012 0.000 0.644 83 A CB -0.481 18.125 19.000 -0.657 0.000 0.805 83 A HN 0.713 nan 8.150 nan 0.000 0.449 84 L N -0.462 120.594 121.223 -0.279 0.000 2.645 84 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 84 L C 0.888 177.651 176.870 -0.179 0.000 1.150 84 L CA 0.370 55.124 54.840 -0.144 0.000 0.911 84 L CB 0.108 42.120 42.059 -0.079 0.000 1.077 84 L HN 0.174 nan 8.230 nan 0.000 0.438 85 S N -0.982 114.576 115.700 -0.237 0.000 2.583 85 S HA 0.232 4.702 4.470 -0.000 0.000 0.239 85 S C -0.170 174.324 174.600 -0.176 0.000 0.966 85 S CA -0.072 58.014 58.200 -0.190 0.000 0.973 85 S CB -0.209 62.873 63.200 -0.197 0.000 0.794 85 S HN 0.589 nan 8.310 nan 0.000 0.463 86 C N -0.415 118.769 119.300 -0.192 0.000 3.127 86 C HA 0.104 4.563 4.460 -0.000 0.000 0.306 86 C C -1.023 173.827 174.990 -0.233 0.000 1.339 86 C CA -0.704 58.208 59.018 -0.176 0.000 1.171 86 C CB -0.127 27.521 27.740 -0.154 0.000 1.443 86 C HN 0.327 nan 8.230 nan 0.000 0.416 87 D N 1.383 121.652 120.400 -0.218 0.000 2.911 87 D HA 0.299 4.938 4.640 -0.000 0.000 0.233 87 D C -0.100 175.914 176.300 -0.477 0.000 1.134 87 D CA 0.857 54.672 54.000 -0.310 0.000 1.011 87 D CB -0.189 40.511 40.800 -0.167 0.000 1.174 87 D HN 0.430 nan 8.370 nan 0.000 0.440 88 Q N -0.041 119.441 119.800 -0.529 0.000 2.377 88 Q HA 0.596 4.936 4.340 -0.000 0.000 0.271 88 Q C -0.895 174.747 176.000 -0.597 0.000 1.077 88 Q CA -0.736 54.811 55.803 -0.426 0.000 0.820 88 Q CB 1.740 30.361 28.738 -0.196 0.000 1.347 88 Q HN 0.096 nan 8.270 nan 0.000 0.444 89 F N 1.119 121.169 119.950 0.166 0.000 2.556 89 F HA 0.759 5.285 4.527 -0.000 0.000 0.327 89 F C -0.366 175.605 175.800 0.285 0.000 1.059 89 F CA -1.118 56.959 58.000 0.130 0.000 0.953 89 F CB 1.112 40.147 39.000 0.060 0.000 1.227 89 F HN 0.537 nan 8.300 nan 0.000 0.478 90 F N -1.223 118.896 119.950 0.282 0.000 2.643 90 F HA 0.922 5.449 4.527 -0.000 0.000 0.314 90 F C -1.839 174.099 175.800 0.230 0.000 1.096 90 F CA -1.629 56.533 58.000 0.269 0.000 0.953 90 F CB 1.604 40.681 39.000 0.129 0.000 1.345 90 F HN 0.205 nan 8.300 nan 0.000 0.468 91 V N 2.764 122.940 119.914 0.438 0.000 2.577 91 V HA 0.287 4.407 4.120 -0.000 0.000 0.294 91 V C -0.926 175.447 176.094 0.466 0.000 1.052 91 V CA -0.691 61.787 62.300 0.295 0.000 0.891 91 V CB 1.432 33.386 31.823 0.217 0.000 1.017 91 V HN 0.931 nan 8.190 nan 0.000 0.436 92 N N 1.712 120.720 118.700 0.513 0.000 2.241 92 N HA 0.159 4.899 4.740 -0.000 0.000 0.238 92 N C -0.377 175.416 175.510 0.472 0.000 1.244 92 N CA -0.331 53.010 53.050 0.485 0.000 0.880 92 N CB 0.383 39.153 38.487 0.471 0.000 1.179 92 N HN 0.664 nan 8.380 nan 0.000 0.513 93 H N 1.958 121.141 119.070 0.187 0.000 2.970 93 H HA 0.335 4.891 4.556 -0.000 0.000 0.315 93 H C -0.299 175.098 175.328 0.115 0.000 0.992 93 H CA -0.661 55.468 56.048 0.136 0.000 1.363 93 H CB 1.150 30.969 29.762 0.096 0.000 1.532 93 H HN 0.094 nan 8.280 nan 0.000 0.514 94 R N 1.354 121.968 120.500 0.191 0.000 2.193 94 R HA -0.234 4.106 4.340 -0.000 0.000 0.295 94 R C -1.016 175.390 176.300 0.177 0.000 1.096 94 R CA 0.171 56.371 56.100 0.167 0.000 1.042 94 R CB -1.582 28.789 30.300 0.118 0.000 2.840 94 R HN 0.703 nan 8.270 nan 0.000 0.515 95 W N 4.966 126.291 121.300 0.042 0.000 2.715 95 W HA 0.055 4.714 4.660 -0.000 0.000 0.351 95 W C 0.684 177.206 176.519 0.003 0.000 1.406 95 W CA 0.057 57.417 57.345 0.025 0.000 1.354 95 W CB 0.273 29.730 29.460 -0.006 0.000 1.453 95 W HN 0.464 nan 8.180 nan 0.000 0.572 96 L N 5.011 126.146 121.223 -0.147 0.000 2.543 96 L HA -0.026 4.313 4.340 -0.000 0.000 0.285 96 L C 1.363 178.250 176.870 0.029 0.000 1.236 96 L CA 0.753 55.534 54.840 -0.099 0.000 0.871 96 L CB -0.536 41.397 42.059 -0.210 0.000 1.121 96 L HN 0.617 nan 8.230 nan 0.000 0.501 97 G N 1.636 110.479 108.800 0.072 0.000 2.588 97 G HA2 0.392 4.352 3.960 -0.000 0.000 0.297 97 G HA3 0.392 4.352 3.960 -0.000 0.000 0.297 97 G C 0.890 175.854 174.900 0.108 0.000 0.874 97 G CA 0.387 45.563 45.100 0.126 0.000 1.607 97 G HN 1.182 nan 8.290 nan 0.000 0.486 98 G N 2.740 111.665 108.800 0.209 0.000 2.144 98 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 98 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 98 G C 1.227 176.175 174.900 0.080 0.000 0.988 98 G CA 0.481 45.681 45.100 0.167 0.000 0.659 98 G HN 1.106 nan 8.290 nan 0.000 0.522 99 M N -1.522 118.010 119.600 -0.113 0.000 2.530 99 M HA 0.348 4.828 4.480 -0.000 0.000 0.261 99 M C 1.982 178.290 176.300 0.013 0.000 1.067 99 M CA 1.559 56.737 55.300 -0.203 0.000 1.071 99 M CB -0.229 32.035 32.600 -0.560 0.000 1.405 99 M HN 0.197 nan 8.290 nan 0.000 0.478 100 L N -0.364 120.949 121.223 0.150 0.000 2.347 100 L HA 0.132 4.472 4.340 -0.000 0.000 0.196 100 L C 2.666 179.658 176.870 0.203 0.000 1.072 100 L CA 1.559 56.542 54.840 0.239 0.000 0.817 100 L CB -0.462 41.861 42.059 0.440 0.000 1.029 100 L HN 0.387 nan 8.230 nan 0.000 0.478 101 T N -1.026 113.648 114.554 0.200 0.000 2.732 101 T HA -0.137 4.212 4.350 -0.000 0.000 0.261 101 T C 1.371 176.160 174.700 0.149 0.000 1.040 101 T CA 1.184 63.370 62.100 0.144 0.000 1.145 101 T CB -0.245 68.693 68.868 0.115 0.000 0.866 101 T HN 0.172 nan 8.240 nan 0.000 0.427 102 N N 0.359 119.138 118.700 0.132 0.000 2.509 102 N HA 0.047 4.787 4.740 -0.000 0.000 0.239 102 N C 0.675 176.247 175.510 0.103 0.000 1.215 102 N CA -0.224 52.882 53.050 0.093 0.000 0.882 102 N CB -0.873 37.643 38.487 0.048 0.000 1.189 102 N HN 0.576 nan 8.380 nan 0.000 0.490 103 W N 1.992 123.274 121.300 -0.029 0.000 2.317 103 W HA -0.298 4.362 4.660 -0.000 0.000 0.318 103 W C 1.993 178.481 176.519 -0.051 0.000 1.227 103 W CA 2.660 59.972 57.345 -0.054 0.000 1.269 103 W CB -0.152 29.278 29.460 -0.050 0.000 1.155 103 W HN 0.283 nan 8.180 nan 0.000 0.484 104 K N -1.732 118.700 120.400 0.053 0.000 2.127 104 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 104 K C 1.707 178.171 176.600 -0.227 0.000 1.050 104 K CA 2.470 58.688 56.287 -0.115 0.000 0.929 104 K CB -1.340 31.171 32.500 0.018 0.000 0.715 104 K HN 0.146 nan 8.250 nan 0.000 0.457 105 T N 0.728 115.190 114.554 -0.152 0.000 2.976 105 T HA 0.029 4.379 4.350 -0.000 0.000 0.257 105 T C 2.077 176.656 174.700 -0.201 0.000 1.051 105 T CA 0.849 62.861 62.100 -0.147 0.000 1.141 105 T CB -0.012 68.808 68.868 -0.080 0.000 0.881 105 T HN 0.064 nan 8.240 nan 0.000 0.461 106 V N 3.327 123.108 119.914 -0.222 0.000 2.343 106 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 106 V C 2.669 178.554 176.094 -0.348 0.000 1.051 106 V CA 1.929 64.085 62.300 -0.240 0.000 1.036 106 V CB -0.782 30.925 31.823 -0.192 0.000 0.654 106 V HN 0.547 nan 8.190 nan 0.000 0.451 107 R N 0.445 120.578 120.500 -0.612 0.000 2.139 107 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 107 R C 2.054 178.117 176.300 -0.395 0.000 1.145 107 R CA 1.585 57.279 56.100 -0.676 0.000 0.976 107 R CB -0.724 28.830 30.300 -1.244 0.000 0.866 107 R HN 0.403 nan 8.270 nan 0.000 0.449 108 Q N 1.281 120.887 119.800 -0.325 0.000 2.152 108 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 108 Q C 2.215 178.117 176.000 -0.164 0.000 0.985 108 Q CA 2.037 57.713 55.803 -0.211 0.000 0.863 108 Q CB -0.402 28.236 28.738 -0.167 0.000 0.904 108 Q HN 0.425 nan 8.270 nan 0.000 0.422 109 S N 0.575 116.177 115.700 -0.165 0.000 2.383 109 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 109 S C 2.055 176.582 174.600 -0.121 0.000 1.026 109 S CA 0.650 58.775 58.200 -0.125 0.000 0.981 109 S CB -0.176 62.952 63.200 -0.120 0.000 0.818 109 S HN 0.317 nan 8.310 nan 0.000 0.472 110 I N 1.666 122.145 120.570 -0.152 0.000 2.142 110 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 110 I C 2.704 178.760 176.117 -0.101 0.000 1.078 110 I CA 1.152 62.376 61.300 -0.127 0.000 1.343 110 I CB -0.411 37.503 38.000 -0.144 0.000 1.046 110 I HN 0.203 nan 8.210 nan 0.000 0.405 111 K N 1.641 121.972 120.400 -0.115 0.000 2.020 111 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 111 K C 2.294 178.854 176.600 -0.066 0.000 1.050 111 K CA 2.021 58.256 56.287 -0.086 0.000 0.929 111 K CB -0.317 32.125 32.500 -0.097 0.000 0.714 111 K HN 0.070 nan 8.250 nan 0.000 0.443 112 R N 1.517 121.975 120.500 -0.071 0.000 2.103 112 R HA -0.133 4.206 4.340 -0.000 0.000 0.242 112 R C 2.511 178.783 176.300 -0.045 0.000 1.142 112 R CA 1.815 57.883 56.100 -0.054 0.000 0.960 112 R CB -0.948 29.319 30.300 -0.056 0.000 0.858 112 R HN 0.412 nan 8.270 nan 0.000 0.439 113 L N 0.130 121.321 121.223 -0.053 0.000 2.017 113 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 113 L C 1.946 178.794 176.870 -0.036 0.000 1.073 113 L CA 1.719 56.532 54.840 -0.045 0.000 0.745 113 L CB -0.422 41.603 42.059 -0.057 0.000 0.894 113 L HN 0.084 nan 8.230 nan 0.000 0.432 114 K N 0.853 121.230 120.400 -0.039 0.000 1.988 114 K HA -0.265 4.055 4.320 -0.000 0.000 0.221 114 K C 1.828 178.414 176.600 -0.022 0.000 1.053 114 K CA 2.354 58.623 56.287 -0.029 0.000 0.959 114 K CB -1.052 31.430 32.500 -0.029 0.000 0.728 114 K HN 0.743 nan 8.250 nan 0.000 0.447 115 D N 0.557 120.943 120.400 -0.023 0.000 2.190 115 D HA -0.185 4.454 4.640 -0.000 0.000 0.200 115 D C 2.067 178.363 176.300 -0.008 0.000 0.992 115 D CA 1.051 55.042 54.000 -0.015 0.000 0.854 115 D CB -0.551 40.239 40.800 -0.017 0.000 0.936 115 D HN 0.153 nan 8.370 nan 0.000 0.462 116 L N -0.040 121.177 121.223 -0.012 0.000 2.131 116 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 116 L C 2.548 179.419 176.870 0.001 0.000 1.092 116 L CA 1.410 56.248 54.840 -0.003 0.000 0.759 116 L CB -0.367 41.686 42.059 -0.010 0.000 0.903 116 L HN 0.130 nan 8.230 nan 0.000 0.435 117 E N -0.520 119.675 120.200 -0.009 0.000 2.031 117 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 117 E C 2.099 178.692 176.600 -0.012 0.000 0.994 117 E CA 1.920 58.312 56.400 -0.013 0.000 0.800 117 E CB -0.198 29.491 29.700 -0.019 0.000 0.752 117 E HN 0.569 nan 8.360 nan 0.000 0.447 118 T N 0.211 114.760 114.554 -0.008 0.000 2.721 118 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 118 T C 1.838 176.546 174.700 0.013 0.000 1.038 118 T CA 1.248 63.345 62.100 -0.004 0.000 1.145 118 T CB -0.228 68.641 68.868 0.001 0.000 0.858 118 T HN 0.025 nan 8.240 nan 0.000 0.459 119 Q N 1.750 121.569 119.800 0.032 0.000 1.985 119 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 119 Q C 2.959 179.027 176.000 0.114 0.000 0.996 119 Q CA 2.365 58.216 55.803 0.079 0.000 0.851 119 Q CB -1.058 27.723 28.738 0.071 0.000 0.921 119 Q HN 0.862 nan 8.270 nan 0.000 0.418 120 S N 0.711 116.442 115.700 0.052 0.000 2.402 120 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 120 S C 1.938 176.414 174.600 -0.206 0.000 1.021 120 S CA 1.184 59.357 58.200 -0.045 0.000 0.974 120 S CB -0.324 62.853 63.200 -0.039 0.000 0.800 120 S HN 0.396 nan 8.310 nan 0.000 0.484 121 Q N 1.798 121.532 119.800 -0.109 0.000 1.906 121 Q HA -0.217 4.122 4.340 -0.000 0.000 0.221 121 Q C 0.159 176.060 176.000 -0.164 0.000 1.021 121 Q CA 2.179 57.913 55.803 -0.116 0.000 0.880 121 Q CB -0.368 28.337 28.738 -0.055 0.000 0.966 121 Q HN 0.542 nan 8.270 nan 0.000 0.418 122 D N -2.371 117.976 120.400 -0.087 0.000 2.560 122 D HA 0.277 4.917 4.640 -0.000 0.000 0.277 122 D C 0.794 177.129 176.300 0.058 0.000 1.194 122 D CA 0.330 54.298 54.000 -0.052 0.000 1.092 122 D CB 0.093 40.895 40.800 0.003 0.000 1.169 122 D HN 0.392 nan 8.370 nan 0.000 0.607 123 G N -0.910 107.995 108.800 0.175 0.000 2.615 123 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.213 123 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.213 123 G C 1.107 176.226 174.900 0.365 0.000 1.135 123 G CA 1.334 46.667 45.100 0.388 0.000 0.772 123 G HN 0.425 nan 8.290 nan 0.000 0.542 124 T N -0.564 114.146 114.554 0.260 0.000 3.400 124 T HA 0.157 4.507 4.350 -0.000 0.000 0.254 124 T C 1.473 176.314 174.700 0.236 0.000 1.153 124 T CA 0.638 62.842 62.100 0.172 0.000 1.012 124 T CB -0.664 68.261 68.868 0.095 0.000 0.994 124 T HN 0.516 nan 8.240 nan 0.000 0.555 125 F N -1.274 118.672 119.950 -0.007 0.000 2.557 125 F HA 0.490 5.017 4.527 -0.000 0.000 0.278 125 F C 0.811 176.607 175.800 -0.006 0.000 1.051 125 F CA -0.773 57.223 58.000 -0.007 0.000 1.357 125 F CB -0.095 38.901 39.000 -0.006 0.000 1.104 125 F HN -0.018 nan 8.300 nan 0.000 0.654 126 D N 4.210 124.004 120.400 -1.009 0.000 2.482 126 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 126 D C -0.646 175.456 176.300 -0.331 0.000 1.242 126 D CA 0.361 53.850 54.000 -0.852 0.000 1.097 126 D CB -0.067 40.208 40.800 -0.874 0.000 1.109 126 D HN 0.483 nan 8.370 nan 0.000 0.510 127 K N 2.187 122.457 120.400 -0.216 0.000 2.532 127 K HA 0.335 4.655 4.320 -0.000 0.000 0.265 127 K C -0.328 176.220 176.600 -0.086 0.000 0.948 127 K CA -0.908 55.310 56.287 -0.115 0.000 0.842 127 K CB 1.821 34.282 32.500 -0.065 0.000 1.392 127 K HN 0.076 nan 8.250 nan 0.000 0.436 128 L N 0.874 122.059 121.223 -0.063 0.000 0.588 128 L HA -0.185 4.154 4.340 -0.000 0.000 0.356 128 L C 0.138 176.977 176.870 -0.052 0.000 0.994 128 L CA 1.705 56.517 54.840 -0.047 0.000 1.223 128 L CB -1.244 40.794 42.059 -0.035 0.000 0.021 128 L HN 1.211 nan 8.230 nan 0.000 0.092 129 T N 0.710 115.241 114.554 -0.038 0.000 2.906 129 T HA 0.082 4.432 4.350 -0.000 0.000 0.320 129 T C 1.437 176.116 174.700 -0.036 0.000 1.088 129 T CA 0.158 62.236 62.100 -0.035 0.000 1.120 129 T CB 0.585 69.438 68.868 -0.024 0.000 1.000 129 T HN 0.561 nan 8.240 nan 0.000 0.550 130 K N 1.542 121.921 120.400 -0.034 0.000 2.127 130 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 130 K C 2.101 178.690 176.600 -0.017 0.000 1.047 130 K CA 1.816 58.086 56.287 -0.029 0.000 0.927 130 K CB -0.595 31.892 32.500 -0.022 0.000 0.716 130 K HN 0.859 nan 8.250 nan 0.000 0.450 131 K N 1.450 121.841 120.400 -0.015 0.000 2.001 131 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 131 K C 2.135 178.730 176.600 -0.008 0.000 1.050 131 K CA 2.065 58.346 56.287 -0.009 0.000 0.934 131 K CB -0.135 32.359 32.500 -0.009 0.000 0.718 131 K HN 0.003 nan 8.250 nan 0.000 0.443 132 E N 0.710 120.902 120.200 -0.013 0.000 2.038 132 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 132 E C 1.739 178.335 176.600 -0.007 0.000 1.000 132 E CA 1.962 58.355 56.400 -0.011 0.000 0.803 132 E CB -0.578 29.112 29.700 -0.016 0.000 0.750 132 E HN 0.419 nan 8.360 nan 0.000 0.448 133 A N 0.767 123.580 122.820 -0.013 0.000 1.859 133 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 133 A C 2.465 180.057 177.584 0.013 0.000 1.198 133 A CA 2.090 54.126 52.037 -0.003 0.000 0.629 133 A CB -1.172 17.815 19.000 -0.021 0.000 0.830 133 A HN 0.369 nan 8.150 nan 0.000 0.446 134 L N -1.169 120.059 121.223 0.009 0.000 2.187 134 L HA -0.207 4.132 4.340 -0.000 0.000 0.213 134 L C 2.789 179.666 176.870 0.012 0.000 1.100 134 L CA 1.666 56.514 54.840 0.014 0.000 0.765 134 L CB -0.451 41.614 42.059 0.010 0.000 0.904 134 L HN 0.619 nan 8.230 nan 0.000 0.437 135 M N 0.565 120.169 119.600 0.007 0.000 2.123 135 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 135 M C 2.547 178.851 176.300 0.006 0.000 1.069 135 M CA 1.652 56.955 55.300 0.005 0.000 1.133 135 M CB -0.061 32.539 32.600 0.001 0.000 1.356 135 M HN 0.202 nan 8.290 nan 0.000 0.415 136 R N -0.477 120.028 120.500 0.007 0.000 2.193 136 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 136 R C 1.731 178.039 176.300 0.013 0.000 1.055 136 R CA 1.649 57.754 56.100 0.008 0.000 0.995 136 R CB -1.280 29.025 30.300 0.008 0.000 0.893 136 R HN 0.441 nan 8.270 nan 0.000 0.459 137 T N -0.282 114.284 114.554 0.020 0.000 2.746 137 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 137 T C 1.943 176.653 174.700 0.017 0.000 1.039 137 T CA 1.202 63.317 62.100 0.025 0.000 1.142 137 T CB -0.275 68.614 68.868 0.035 0.000 0.866 137 T HN 0.259 nan 8.240 nan 0.000 0.444 138 R N 1.886 122.395 120.500 0.015 0.000 2.117 138 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 138 R C 2.360 178.665 176.300 0.009 0.000 1.143 138 R CA 2.084 58.191 56.100 0.013 0.000 0.968 138 R CB -0.788 29.520 30.300 0.013 0.000 0.863 138 R HN 0.712 nan 8.270 nan 0.000 0.444 139 E N -0.288 119.915 120.200 0.005 0.000 2.070 139 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 139 E C 1.740 178.336 176.600 -0.007 0.000 1.004 139 E CA 1.704 58.102 56.400 -0.002 0.000 0.805 139 E CB -0.152 29.545 29.700 -0.005 0.000 0.744 139 E HN 0.361 nan 8.360 nan 0.000 0.451 140 L N 1.333 122.553 121.223 -0.004 0.000 2.083 140 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 140 L C 2.187 179.050 176.870 -0.012 0.000 1.083 140 L CA 1.707 56.541 54.840 -0.010 0.000 0.752 140 L CB -0.457 41.599 42.059 -0.005 0.000 0.899 140 L HN 0.180 nan 8.230 nan 0.000 0.433 141 E N -0.451 119.747 120.200 -0.002 0.000 2.028 141 E HA -0.310 4.040 4.350 -0.000 0.000 0.217 141 E C 2.141 178.738 176.600 -0.004 0.000 1.039 141 E CA 1.447 57.848 56.400 0.002 0.000 0.882 141 E CB -0.348 29.361 29.700 0.014 0.000 0.794 141 E HN 0.176 nan 8.360 nan 0.000 0.488 142 K N 1.059 121.463 120.400 0.007 0.000 2.044 142 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 142 K C 2.281 178.871 176.600 -0.016 0.000 1.049 142 K CA 1.255 57.549 56.287 0.012 0.000 0.927 142 K CB -0.694 31.818 32.500 0.020 0.000 0.713 142 K HN 0.175 nan 8.250 nan 0.000 0.443 143 L N 0.576 121.783 121.223 -0.027 0.000 2.043 143 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 143 L C 2.239 179.069 176.870 -0.068 0.000 1.075 143 L CA 1.461 56.273 54.840 -0.047 0.000 0.752 143 L CB -0.327 41.705 42.059 -0.044 0.000 0.891 143 L HN 0.171 nan 8.230 nan 0.000 0.432 144 E N 0.019 120.181 120.200 -0.063 0.000 2.478 144 E HA -0.109 4.240 4.350 -0.000 0.000 0.198 144 E C 1.401 177.925 176.600 -0.127 0.000 1.046 144 E CA 0.760 57.113 56.400 -0.079 0.000 0.870 144 E CB -0.004 29.664 29.700 -0.053 0.000 0.818 144 E HN 0.588 nan 8.360 nan 0.000 0.527 145 N N -1.486 117.124 118.700 -0.149 0.000 2.414 145 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 145 N C 1.547 176.936 175.510 -0.201 0.000 1.039 145 N CA 0.807 53.672 53.050 -0.309 0.000 0.889 145 N CB -0.011 38.332 38.487 -0.240 0.000 1.085 145 N HN 0.061 nan 8.380 nan 0.000 0.442 146 S N 0.461 116.117 115.700 -0.073 0.000 2.481 146 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 146 S C 1.425 175.952 174.600 -0.121 0.000 0.996 146 S CA 0.675 58.849 58.200 -0.043 0.000 0.942 146 S CB -0.056 63.131 63.200 -0.022 0.000 0.768 146 S HN 0.236 nan 8.310 nan 0.000 0.520 147 L N -0.338 120.804 121.223 -0.135 0.000 3.327 147 L HA 0.380 4.720 4.340 -0.000 0.000 0.299 147 L C 2.246 179.020 176.870 -0.161 0.000 1.201 147 L CA 0.238 54.985 54.840 -0.156 0.000 1.059 147 L CB -0.205 41.774 42.059 -0.133 0.000 1.488 147 L HN 0.371 nan 8.230 nan 0.000 0.609 148 G N 0.791 109.493 108.800 -0.163 0.000 2.545 148 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 148 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 148 G C 1.359 176.122 174.900 -0.227 0.000 1.218 148 G CA 0.878 45.886 45.100 -0.154 0.000 0.787 148 G HN 0.421 nan 8.290 nan 0.000 0.571 149 G N -0.395 108.134 108.800 -0.451 0.000 3.135 149 G HA2 0.241 4.201 3.960 -0.000 0.000 0.208 149 G HA3 0.241 4.201 3.960 -0.000 0.000 0.208 149 G C 0.834 175.408 174.900 -0.542 0.000 1.212 149 G CA 0.364 44.910 45.100 -0.923 0.000 0.928 149 G HN 0.515 nan 8.290 nan 0.000 0.500 150 I N -1.388 119.031 120.570 -0.251 0.000 4.661 150 I HA 0.114 4.284 4.170 -0.000 0.000 0.372 150 I C 2.181 178.258 176.117 -0.066 0.000 1.209 150 I CA 0.041 61.269 61.300 -0.120 0.000 1.313 150 I CB 0.068 37.974 38.000 -0.158 0.000 1.949 150 I HN 0.212 nan 8.210 nan 0.000 0.651 151 K N 0.112 120.473 120.400 -0.066 0.000 2.127 151 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 151 K C -0.143 176.464 176.600 0.011 0.000 1.047 151 K CA 1.433 57.698 56.287 -0.037 0.000 0.927 151 K CB -0.293 32.182 32.500 -0.041 0.000 0.716 151 K HN 0.250 nan 8.250 nan 0.000 0.450 152 D N 1.128 121.562 120.400 0.055 0.000 2.485 152 D HA 0.177 4.817 4.640 -0.000 0.000 0.229 152 D C -0.505 175.872 176.300 0.129 0.000 1.101 152 D CA 0.087 54.149 54.000 0.104 0.000 0.906 152 D CB 1.119 41.995 40.800 0.128 0.000 1.019 152 D HN 0.236 nan 8.370 nan 0.000 0.516 153 M N 1.491 121.092 119.600 0.001 0.000 5.341 153 M HA 0.112 4.591 4.480 -0.000 0.000 0.627 153 M C -0.587 175.655 176.300 -0.097 0.000 2.350 153 M CA -0.281 54.870 55.300 -0.249 0.000 0.338 153 M CB 0.614 32.701 32.600 -0.856 0.000 2.290 153 M HN 0.267 nan 8.290 nan 0.000 0.675 154 G N 1.698 110.534 108.800 0.059 0.000 2.472 154 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 154 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 154 G C 0.467 175.257 174.900 -0.183 0.000 0.898 154 G CA 1.019 46.227 45.100 0.180 0.000 1.645 154 G HN 1.038 nan 8.290 nan 0.000 0.459 155 G N 1.076 109.372 108.800 -0.840 0.000 2.697 155 G HA2 0.192 4.152 3.960 -0.000 0.000 0.684 155 G HA3 0.192 4.152 3.960 -0.000 0.000 0.684 155 G C -0.383 173.966 174.900 -0.917 0.000 1.274 155 G CA -1.118 43.356 45.100 -1.044 0.000 0.806 155 G HN 0.759 nan 8.290 nan 0.000 0.644 156 L N 2.888 123.611 121.223 -0.834 0.000 2.554 156 L HA 0.272 4.611 4.340 -0.000 0.000 0.293 156 L C -0.839 175.837 176.870 -0.323 0.000 1.252 156 L CA -0.160 54.371 54.840 -0.514 0.000 0.862 156 L CB -0.347 41.526 42.059 -0.310 0.000 1.113 156 L HN 0.540 nan 8.230 nan 0.000 0.510 157 P HA 0.073 nan 4.420 nan 0.000 0.272 157 P C -0.434 176.855 177.300 -0.017 0.000 1.223 157 P CA -0.401 62.641 63.100 -0.096 0.000 0.784 157 P CB 0.782 32.477 31.700 -0.008 0.000 0.923 158 D N 0.155 120.576 120.400 0.035 0.000 2.219 158 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 158 D C 0.990 177.328 176.300 0.064 0.000 0.970 158 D CA 1.438 55.461 54.000 0.038 0.000 0.851 158 D CB -0.026 40.802 40.800 0.046 0.000 0.943 158 D HN 0.562 nan 8.370 nan 0.000 0.488 159 A N -0.766 122.107 122.820 0.089 0.000 2.573 159 A HA 0.698 5.018 4.320 -0.000 0.000 0.310 159 A C -1.876 175.795 177.584 0.145 0.000 1.142 159 A CA -0.818 51.298 52.037 0.132 0.000 0.620 159 A CB 0.657 19.745 19.000 0.147 0.000 1.382 159 A HN 0.189 nan 8.150 nan 0.000 0.545 160 L N -3.126 118.206 121.223 0.183 0.000 2.591 160 L HA 0.842 5.182 4.340 -0.000 0.000 0.257 160 L C -1.694 175.276 176.870 0.167 0.000 0.935 160 L CA -0.527 54.410 54.840 0.160 0.000 0.873 160 L CB 1.907 44.062 42.059 0.160 0.000 1.397 160 L HN 0.947 nan 8.230 nan 0.000 0.414 161 F N 4.084 123.935 119.950 -0.164 0.000 2.443 161 F HA 0.600 5.127 4.527 -0.000 0.000 0.369 161 F C -0.535 175.198 175.800 -0.112 0.000 1.090 161 F CA -0.731 57.127 58.000 -0.237 0.000 1.129 161 F CB 1.474 40.048 39.000 -0.711 0.000 1.367 161 F HN 0.508 nan 8.300 nan 0.000 0.465 162 V N 7.693 127.424 119.914 -0.305 0.000 2.546 162 V HA 0.216 4.336 4.120 -0.000 0.000 0.284 162 V C 0.943 176.833 176.094 -0.339 0.000 1.050 162 V CA -0.184 61.998 62.300 -0.196 0.000 0.981 162 V CB 1.073 32.811 31.823 -0.142 0.000 0.990 162 V HN 0.865 nan 8.190 nan 0.000 0.474 163 I N 4.548 125.050 120.570 -0.114 0.000 2.040 163 I HA -0.018 4.152 4.170 -0.000 0.000 0.224 163 I C 0.952 177.019 176.117 -0.083 0.000 1.038 163 I CA 1.658 62.918 61.300 -0.067 0.000 1.330 163 I CB -0.148 37.893 38.000 0.068 0.000 1.076 163 I HN 0.957 nan 8.210 nan 0.000 0.388 164 D N -0.608 119.787 120.400 -0.008 0.000 2.198 164 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 164 D C 0.565 176.866 176.300 0.002 0.000 1.079 164 D CA 0.329 54.333 54.000 0.008 0.000 0.854 164 D CB 1.553 42.387 40.800 0.056 0.000 1.148 164 D HN 0.430 nan 8.370 nan 0.000 0.456 165 A N 3.602 126.412 122.820 -0.017 0.000 2.239 165 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 165 A C 1.511 179.105 177.584 0.016 0.000 1.171 165 A CA 0.733 52.755 52.037 -0.024 0.000 0.768 165 A CB -0.116 18.862 19.000 -0.036 0.000 0.790 165 A HN 0.679 nan 8.150 nan 0.000 0.478 166 D N -1.577 118.854 120.400 0.052 0.000 2.429 166 D HA -0.064 4.576 4.640 -0.000 0.000 0.242 166 D C 1.491 177.861 176.300 0.117 0.000 1.076 166 D CA 0.722 54.761 54.000 0.064 0.000 0.955 166 D CB -0.080 40.760 40.800 0.067 0.000 1.076 166 D HN 0.505 nan 8.370 nan 0.000 0.448 167 H N 0.893 119.995 119.070 0.053 0.000 2.492 167 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 167 H C 0.522 175.954 175.328 0.174 0.000 1.095 167 H CA 1.305 57.412 56.048 0.099 0.000 1.281 167 H CB 0.311 30.118 29.762 0.075 0.000 1.374 167 H HN 0.007 nan 8.280 nan 0.000 0.545 168 E N -0.679 119.583 120.200 0.103 0.000 2.423 168 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 168 E C 1.274 177.795 176.600 -0.131 0.000 1.038 168 E CA 0.267 56.630 56.400 -0.062 0.000 1.011 168 E CB -0.557 29.089 29.700 -0.089 0.000 1.118 168 E HN 0.861 nan 8.360 nan 0.000 0.451 169 H N -0.513 118.464 119.070 -0.155 0.000 2.321 169 H HA -0.152 4.404 4.556 -0.000 0.000 0.295 169 H C 1.666 176.881 175.328 -0.189 0.000 1.102 169 H CA 1.361 57.324 56.048 -0.142 0.000 1.266 169 H CB -0.056 29.650 29.762 -0.095 0.000 1.363 169 H HN 0.038 nan 8.280 nan 0.000 0.492 170 I N 1.652 121.692 120.570 -0.883 0.000 2.127 170 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 170 I C 2.959 178.705 176.117 -0.619 0.000 1.075 170 I CA 1.329 62.243 61.300 -0.642 0.000 1.334 170 I CB -1.702 35.972 38.000 -0.544 0.000 1.040 170 I HN 0.570 nan 8.210 nan 0.000 0.405 171 A N 1.509 123.756 122.820 -0.955 0.000 1.859 171 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 171 A C 2.364 179.455 177.584 -0.822 0.000 1.198 171 A CA 2.159 53.207 52.037 -1.648 0.000 0.629 171 A CB -1.061 16.867 19.000 -1.787 0.000 0.830 171 A HN 0.425 nan 8.150 nan 0.000 0.446 172 I N -0.466 119.808 120.570 -0.492 0.000 2.163 172 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 172 I C 2.538 178.533 176.117 -0.203 0.000 1.085 172 I CA 1.797 62.936 61.300 -0.269 0.000 1.347 172 I CB -0.416 37.477 38.000 -0.179 0.000 1.044 172 I HN 0.283 nan 8.210 nan 0.000 0.408 173 K N 1.435 121.712 120.400 -0.205 0.000 2.127 173 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 173 K C 1.844 178.383 176.600 -0.101 0.000 1.047 173 K CA 1.933 58.143 56.287 -0.129 0.000 0.927 173 K CB -0.108 32.318 32.500 -0.122 0.000 0.716 173 K HN 0.472 nan 8.250 nan 0.000 0.450 174 E N -0.377 119.744 120.200 -0.132 0.000 2.051 174 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 174 E C 2.024 178.612 176.600 -0.021 0.000 0.979 174 E CA 0.771 57.148 56.400 -0.039 0.000 0.803 174 E CB -0.139 29.584 29.700 0.038 0.000 0.761 174 E HN 0.376 nan 8.360 nan 0.000 0.451 175 A N 2.653 125.438 122.820 -0.058 0.000 1.852 175 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 175 A C 1.857 179.432 177.584 -0.014 0.000 1.215 175 A CA 2.542 54.566 52.037 -0.021 0.000 0.641 175 A CB -1.242 17.731 19.000 -0.045 0.000 0.838 175 A HN 0.412 nan 8.150 nan 0.000 0.450 176 N N 0.465 119.146 118.700 -0.032 0.000 2.443 176 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 176 N C 1.248 176.751 175.510 -0.012 0.000 1.037 176 N CA 1.361 54.398 53.050 -0.022 0.000 0.896 176 N CB -0.670 37.798 38.487 -0.032 0.000 0.959 176 N HN 0.673 nan 8.380 nan 0.000 0.442 177 N N 0.984 119.678 118.700 -0.011 0.000 2.300 177 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 177 N C 0.815 176.329 175.510 0.008 0.000 1.016 177 N CA 0.553 53.602 53.050 -0.001 0.000 0.876 177 N CB 0.006 38.495 38.487 0.003 0.000 0.979 177 N HN 0.333 nan 8.380 nan 0.000 0.432 178 L N 0.231 121.461 121.223 0.011 0.000 2.629 178 L HA 0.277 4.616 4.340 -0.000 0.000 0.230 178 L C 0.958 177.832 176.870 0.008 0.000 1.151 178 L CA 0.175 55.022 54.840 0.012 0.000 0.924 178 L CB -0.149 41.919 42.059 0.015 0.000 1.137 178 L HN 0.180 nan 8.230 nan 0.000 0.457 179 G N 1.159 109.963 108.800 0.007 0.000 2.273 179 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 179 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 179 G C 0.017 174.927 174.900 0.017 0.000 1.047 179 G CA -0.153 44.953 45.100 0.010 0.000 0.869 179 G HN 0.187 nan 8.290 nan 0.000 0.502 180 I N 0.402 120.983 120.570 0.018 0.000 2.330 180 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 180 I C -1.911 174.228 176.117 0.036 0.000 1.001 180 I CA -3.471 57.848 61.300 0.032 0.000 1.193 180 I CB 0.975 38.995 38.000 0.033 0.000 1.345 180 I HN -0.157 nan 8.210 nan 0.000 0.461 181 P HA 0.022 nan 4.420 nan 0.000 0.263 181 P C -0.491 176.799 177.300 -0.017 0.000 1.175 181 P CA 0.218 63.330 63.100 0.019 0.000 0.761 181 P CB 0.549 32.298 31.700 0.082 0.000 0.794 182 V N 4.961 124.784 119.914 -0.152 0.000 2.459 182 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 182 V C -0.354 175.557 176.094 -0.305 0.000 1.029 182 V CA -0.279 61.953 62.300 -0.114 0.000 0.874 182 V CB 0.941 32.717 31.823 -0.079 0.000 0.985 182 V HN 0.312 nan 8.190 nan 0.000 0.438 183 F N 3.161 123.086 119.950 -0.042 0.000 2.445 183 F HA 0.838 5.365 4.527 -0.000 0.000 0.348 183 F C 0.323 175.910 175.800 -0.355 0.000 1.125 183 F CA -0.377 57.600 58.000 -0.039 0.000 0.983 183 F CB 1.891 40.957 39.000 0.110 0.000 1.198 183 F HN 0.621 nan 8.300 nan 0.000 0.436 184 A N 3.295 126.020 122.820 -0.160 0.000 2.587 184 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 184 A C -1.161 176.322 177.584 -0.169 0.000 1.087 184 A CA -0.713 51.122 52.037 -0.336 0.000 0.692 184 A CB 1.250 20.120 19.000 -0.217 0.000 1.291 184 A HN 0.639 nan 8.150 nan 0.000 0.407 185 I N 2.350 122.818 120.570 -0.170 0.000 2.291 185 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 185 I C 0.070 176.165 176.117 -0.037 0.000 1.064 185 I CA -0.522 60.753 61.300 -0.041 0.000 1.269 185 I CB 0.863 38.865 38.000 0.004 0.000 1.418 185 I HN 0.507 nan 8.210 nan 0.000 0.485 186 V N 3.349 123.238 119.914 -0.041 0.000 2.850 186 V HA 0.784 4.904 4.120 -0.000 0.000 0.315 186 V C -0.750 175.355 176.094 0.018 0.000 1.064 186 V CA -0.477 61.810 62.300 -0.022 0.000 0.979 186 V CB 2.005 33.795 31.823 -0.054 0.000 1.039 186 V HN 0.800 nan 8.190 nan 0.000 0.452 187 D N 0.802 121.249 120.400 0.078 0.000 2.812 187 D HA 0.271 4.911 4.640 -0.000 0.000 0.210 187 D C 0.391 176.808 176.300 0.196 0.000 1.260 187 D CA 0.386 54.474 54.000 0.148 0.000 0.817 187 D CB 1.251 42.144 40.800 0.155 0.000 1.694 187 D HN 1.310 nan 8.370 nan 0.000 0.530 188 T N 2.239 116.953 114.554 0.268 0.000 12.844 188 T HA -0.474 3.875 4.350 -0.000 0.000 0.417 188 T C 1.412 176.236 174.700 0.207 0.000 1.443 188 T CA 2.380 64.666 62.100 0.311 0.000 2.363 188 T CB -2.189 66.872 68.868 0.322 0.000 2.817 188 T HN 0.714 nan 8.240 nan 0.000 0.709 189 N N 3.360 122.170 118.700 0.183 0.000 2.430 189 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 189 N C 0.641 176.198 175.510 0.078 0.000 1.032 189 N CA 1.250 54.378 53.050 0.130 0.000 0.893 189 N CB -0.763 37.822 38.487 0.163 0.000 0.957 189 N HN 0.753 nan 8.380 nan 0.000 0.442 190 S N 0.467 116.220 115.700 0.088 0.000 2.593 190 S HA 0.039 4.509 4.470 -0.000 0.000 0.269 190 S C -0.260 174.361 174.600 0.036 0.000 1.334 190 S CA -0.548 57.685 58.200 0.055 0.000 1.015 190 S CB 0.986 64.218 63.200 0.053 0.000 0.912 190 S HN 0.323 nan 8.310 nan 0.000 0.541 191 D N 1.751 122.160 120.400 0.015 0.000 2.441 191 D HA 0.223 4.863 4.640 -0.000 0.000 0.231 191 D C -1.636 174.668 176.300 0.008 0.000 1.073 191 D CA -1.970 52.033 54.000 0.005 0.000 0.850 191 D CB 1.492 42.285 40.800 -0.012 0.000 1.062 191 D HN 0.194 nan 8.370 nan 0.000 0.524 192 P HA -0.043 nan 4.420 nan 0.000 0.222 192 P C 0.557 177.865 177.300 0.014 0.000 1.153 192 P CA 0.418 63.534 63.100 0.027 0.000 0.798 192 P CB 0.618 32.386 31.700 0.113 0.000 0.796 193 D N 0.227 120.635 120.400 0.014 0.000 2.271 193 D HA -0.121 4.519 4.640 -0.000 0.000 0.207 193 D C 2.100 178.389 176.300 -0.018 0.000 0.983 193 D CA 1.610 55.609 54.000 -0.002 0.000 0.878 193 D CB -0.742 40.053 40.800 -0.008 0.000 0.920 193 D HN 0.264 nan 8.370 nan 0.000 0.479 194 G N 0.121 108.907 108.800 -0.023 0.000 2.624 194 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 194 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 194 G C 0.392 175.264 174.900 -0.047 0.000 1.274 194 G CA -0.005 45.073 45.100 -0.036 0.000 0.856 194 G HN 0.165 nan 8.290 nan 0.000 0.555 195 V N 2.618 122.499 119.914 -0.054 0.000 2.720 195 V HA 0.021 4.141 4.120 -0.000 0.000 0.307 195 V C 1.006 177.060 176.094 -0.066 0.000 1.071 195 V CA 1.189 63.451 62.300 -0.065 0.000 1.199 195 V CB 0.956 32.739 31.823 -0.067 0.000 0.900 195 V HN 0.723 nan 8.190 nan 0.000 0.494 196 D N 1.577 121.935 120.400 -0.071 0.000 2.354 196 D HA 0.067 4.707 4.640 -0.000 0.000 0.209 196 D C 0.047 176.193 176.300 -0.256 0.000 1.015 196 D CA 0.371 54.300 54.000 -0.117 0.000 0.867 196 D CB -0.011 40.748 40.800 -0.070 0.000 0.933 196 D HN 0.452 nan 8.370 nan 0.000 0.520 197 F N 1.334 121.125 119.950 -0.266 0.000 2.451 197 F HA 0.287 4.814 4.527 -0.000 0.000 0.367 197 F C -0.231 175.514 175.800 -0.091 0.000 1.100 197 F CA -1.234 56.648 58.000 -0.197 0.000 1.171 197 F CB 1.334 40.103 39.000 -0.386 0.000 1.405 197 F HN -0.288 nan 8.300 nan 0.000 0.482 198 V N 4.794 124.686 119.914 -0.036 0.000 2.540 198 V HA -0.039 4.081 4.120 -0.000 0.000 0.297 198 V C 0.553 176.606 176.094 -0.069 0.000 1.024 198 V CA 0.534 62.754 62.300 -0.133 0.000 1.105 198 V CB 0.272 31.888 31.823 -0.345 0.000 0.938 198 V HN 0.472 nan 8.190 nan 0.000 0.482 199 I N 7.044 127.585 120.570 -0.047 0.000 2.905 199 I HA 0.248 4.418 4.170 -0.000 0.000 0.297 199 I C -2.174 173.921 176.117 -0.036 0.000 1.358 199 I CA -1.574 59.765 61.300 0.065 0.000 0.975 199 I CB 1.389 39.524 38.000 0.224 0.000 1.857 199 I HN 0.453 nan 8.210 nan 0.000 0.612 200 P HA 0.049 nan 4.420 nan 0.000 0.257 200 P C 0.138 177.463 177.300 0.042 0.000 1.269 200 P CA 0.809 63.830 63.100 -0.131 0.000 1.122 200 P CB 0.408 31.962 31.700 -0.244 0.000 1.285 201 G N 2.541 111.391 108.800 0.083 0.000 2.684 201 G HA2 0.220 4.180 3.960 -0.000 0.000 0.290 201 G HA3 0.220 4.180 3.960 -0.000 0.000 0.290 201 G C -1.136 173.851 174.900 0.146 0.000 1.425 201 G CA -1.026 44.181 45.100 0.178 0.000 0.822 201 G HN 0.424 nan 8.290 nan 0.000 0.482 202 N N 0.278 119.135 118.700 0.263 0.000 2.359 202 N HA -0.023 4.717 4.740 -0.000 0.000 0.261 202 N C 1.076 176.516 175.510 -0.117 0.000 1.267 202 N CA 0.367 53.415 53.050 -0.003 0.000 0.864 202 N CB 0.621 39.043 38.487 -0.108 0.000 1.063 202 N HN 0.563 nan 8.380 nan 0.000 0.474 203 D N 1.600 121.909 120.400 -0.153 0.000 2.349 203 D HA -0.030 4.610 4.640 -0.000 0.000 0.224 203 D C -0.142 176.079 176.300 -0.133 0.000 1.029 203 D CA 0.343 54.296 54.000 -0.078 0.000 0.879 203 D CB 0.249 41.065 40.800 0.027 0.000 0.906 203 D HN 0.545 nan 8.370 nan 0.000 0.528 204 D N -0.286 119.917 120.400 -0.328 0.000 3.603 204 D HA 0.490 5.130 4.640 -0.000 0.000 0.280 204 D C -1.229 174.941 176.300 -0.217 0.000 1.435 204 D CA 0.923 54.789 54.000 -0.222 0.000 1.005 204 D CB 0.574 41.306 40.800 -0.112 0.000 1.321 204 D HN 0.082 nan 8.370 nan 0.000 0.639 205 A N 0.412 123.153 122.820 -0.133 0.000 1.641 205 A HA -0.135 4.185 4.320 -0.000 0.000 0.211 205 A C 1.354 178.912 177.584 -0.042 0.000 1.300 205 A CA 0.485 52.477 52.037 -0.075 0.000 0.653 205 A CB -1.577 17.340 19.000 -0.138 0.000 1.164 205 A HN 0.510 nan 8.150 nan 0.000 0.206 206 I N 1.401 121.964 120.570 -0.011 0.000 2.182 206 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 206 I C 2.388 178.502 176.117 -0.005 0.000 1.073 206 I CA 2.703 64.001 61.300 -0.003 0.000 1.335 206 I CB -1.025 36.979 38.000 0.006 0.000 1.031 206 I HN 0.878 nan 8.210 nan 0.000 0.420 207 R N 0.806 121.304 120.500 -0.004 0.000 2.062 207 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 207 R C 2.455 178.750 176.300 -0.009 0.000 1.128 207 R CA 1.553 57.654 56.100 0.001 0.000 0.960 207 R CB -0.527 29.782 30.300 0.015 0.000 0.855 207 R HN 0.349 nan 8.270 nan 0.000 0.432 208 A N 0.280 123.085 122.820 -0.025 0.000 1.892 208 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 208 A C 2.253 179.808 177.584 -0.048 0.000 1.188 208 A CA 2.233 54.236 52.037 -0.055 0.000 0.631 208 A CB -1.186 17.771 19.000 -0.072 0.000 0.822 208 A HN 0.291 nan 8.150 nan 0.000 0.447 209 V N -1.313 118.587 119.914 -0.023 0.000 2.261 209 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 209 V C 2.538 178.656 176.094 0.040 0.000 1.047 209 V CA 2.757 65.071 62.300 0.022 0.000 1.015 209 V CB -2.361 29.477 31.823 0.024 0.000 0.642 209 V HN 0.679 nan 8.190 nan 0.000 0.446 210 T N -1.421 113.141 114.554 0.014 0.000 2.833 210 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 210 T C 2.022 176.719 174.700 -0.006 0.000 1.054 210 T CA 1.508 63.609 62.100 0.002 0.000 1.135 210 T CB -0.535 68.326 68.868 -0.011 0.000 0.869 210 T HN 0.280 nan 8.240 nan 0.000 0.466 211 L N -0.034 121.187 121.223 -0.002 0.000 1.956 211 L HA -0.104 4.236 4.340 -0.000 0.000 0.216 211 L C 2.410 179.287 176.870 0.011 0.000 1.073 211 L CA 2.163 57.001 54.840 -0.005 0.000 0.762 211 L CB -1.223 40.824 42.059 -0.020 0.000 0.889 211 L HN 0.305 nan 8.230 nan 0.000 0.433 212 Y N -0.580 119.618 120.300 -0.170 0.000 2.475 212 Y HA -0.066 4.483 4.550 -0.000 0.000 0.289 212 Y C 2.455 178.257 175.900 -0.163 0.000 1.121 212 Y CA 0.412 58.371 58.100 -0.235 0.000 1.257 212 Y CB -0.029 38.264 38.460 -0.278 0.000 1.026 212 Y HN 0.102 nan 8.280 nan 0.000 0.555 213 L N -1.053 120.165 121.223 -0.008 0.000 1.955 213 L HA -0.220 4.119 4.340 -0.000 0.000 0.213 213 L C 2.457 179.251 176.870 -0.128 0.000 1.072 213 L CA 1.948 56.783 54.840 -0.008 0.000 0.755 213 L CB -0.994 41.108 42.059 0.071 0.000 0.888 213 L HN 0.345 nan 8.230 nan 0.000 0.432 214 G N -1.491 107.238 108.800 -0.118 0.000 2.408 214 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 214 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 214 G C 1.669 176.442 174.900 -0.210 0.000 1.150 214 G CA 0.732 45.745 45.100 -0.144 0.000 0.776 214 G HN 0.567 nan 8.290 nan 0.000 0.542 215 A N 0.773 123.440 122.820 -0.255 0.000 1.884 215 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 215 A C 2.761 180.072 177.584 -0.455 0.000 1.197 215 A CA 3.233 55.078 52.037 -0.321 0.000 0.637 215 A CB -1.068 17.727 19.000 -0.343 0.000 0.827 215 A HN 1.013 nan 8.150 nan 0.000 0.450 216 V N -2.594 116.897 119.914 -0.706 0.000 2.453 216 V HA 0.034 4.154 4.120 -0.000 0.000 0.247 216 V C 2.532 178.376 176.094 -0.416 0.000 1.048 216 V CA 1.736 63.584 62.300 -0.752 0.000 1.049 216 V CB -1.519 29.515 31.823 -1.316 0.000 0.672 216 V HN 0.606 nan 8.190 nan 0.000 0.457 217 A N 1.099 123.770 122.820 -0.248 0.000 1.865 217 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 217 A C 2.557 180.051 177.584 -0.150 0.000 1.191 217 A CA 2.988 54.961 52.037 -0.107 0.000 0.623 217 A CB -1.313 17.599 19.000 -0.147 0.000 0.826 217 A HN 1.010 nan 8.150 nan 0.000 0.444 218 A N -0.202 122.517 122.820 -0.168 0.000 1.841 218 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 218 A C 2.496 179.998 177.584 -0.137 0.000 1.199 218 A CA 3.294 55.248 52.037 -0.139 0.000 0.621 218 A CB -1.794 17.130 19.000 -0.126 0.000 0.835 218 A HN 0.946 nan 8.150 nan 0.000 0.445 219 T N -2.109 112.347 114.554 -0.162 0.000 2.760 219 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 219 T C 1.650 176.261 174.700 -0.148 0.000 1.047 219 T CA 1.859 63.869 62.100 -0.149 0.000 1.139 219 T CB -0.919 67.841 68.868 -0.179 0.000 0.855 219 T HN 0.095 nan 8.240 nan 0.000 0.471 220 V N 2.938 122.750 119.914 -0.170 0.000 2.323 220 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 220 V C 2.984 179.014 176.094 -0.107 0.000 1.041 220 V CA 2.010 64.223 62.300 -0.144 0.000 1.025 220 V CB -0.667 31.081 31.823 -0.125 0.000 0.656 220 V HN 0.662 nan 8.190 nan 0.000 0.451 221 R N 0.351 120.788 120.500 -0.106 0.000 2.092 221 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 221 R C 1.905 178.155 176.300 -0.083 0.000 1.119 221 R CA 1.509 57.550 56.100 -0.098 0.000 0.970 221 R CB -0.494 29.741 30.300 -0.108 0.000 0.864 221 R HN 0.362 nan 8.270 nan 0.000 0.440 222 E N 1.148 121.298 120.200 -0.083 0.000 2.106 222 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 222 E C 2.170 178.735 176.600 -0.060 0.000 0.984 222 E CA 1.454 57.813 56.400 -0.067 0.000 0.806 222 E CB -0.543 29.117 29.700 -0.066 0.000 0.750 222 E HN 0.638 nan 8.360 nan 0.000 0.458 223 G N 1.624 110.383 108.800 -0.068 0.000 2.564 223 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 223 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 223 G C 1.149 176.020 174.900 -0.048 0.000 1.124 223 G CA 0.035 45.100 45.100 -0.058 0.000 0.764 223 G HN 0.111 nan 8.290 nan 0.000 0.550 224 R N 0.853 121.322 120.500 -0.051 0.000 3.192 224 R HA 0.306 4.646 4.340 -0.000 0.000 0.264 224 R C 0.493 176.772 176.300 -0.035 0.000 1.464 224 R CA 0.224 56.299 56.100 -0.043 0.000 1.309 224 R CB -0.530 29.740 30.300 -0.050 0.000 1.283 224 R HN 0.214 nan 8.270 nan 0.000 0.584 225 S N 0.000 115.681 115.700 -0.032 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517