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 2iex_1_A DATA FIRST_RESID 5 DATA SEQUENCE WVKQYDYEDI IYETYNGIAK ITINRPEVHN AFRPKTVNEM IDAFTKARDD DATA SEQUENCE SNIGVIILTG AGGKAFCSGG DXXXXXXXXX XXXXXXPRLN VLDLQRLIRV DATA SEQUENCE IPKPVIAMVA GYAIGGGHVL HVVCDLTIAA DNAIFGQTGP KVGSFDGGYG DATA SEQUENCE AGYLARIVGH KKAREIWYLC RQYTAQEALE MGLVNKVVPL EQLEEETVKW DATA SEQUENCE AQEILEKSPT AIRFLKAAFN ADSDGLAGIQ QLAGDATLLF YTTEEAKEGM DATA SEQUENCE RAFKEKRKPD FSQFPRFP 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.490 176.519 -0.048 0.000 1.175 5 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 5 W CB 0.000 29.423 29.460 -0.061 0.000 1.126 6 V N 3.367 123.398 119.914 0.195 0.000 2.275 6 V HA 0.226 4.345 4.120 -0.002 0.000 0.272 6 V C 0.518 176.640 176.094 0.046 0.000 1.028 6 V CA -1.245 61.105 62.300 0.083 0.000 0.810 6 V CB 0.861 32.708 31.823 0.041 0.000 1.043 6 V HN 0.385 nan 8.190 nan 0.000 0.453 7 K N 3.166 123.594 120.400 0.046 0.000 2.366 7 K HA -0.092 4.227 4.320 -0.002 0.000 0.272 7 K C 1.032 177.633 176.600 0.003 0.000 1.151 7 K CA 0.448 56.756 56.287 0.035 0.000 1.173 7 K CB 0.450 32.976 32.500 0.043 0.000 0.853 7 K HN 0.684 nan 8.250 nan 0.000 0.473 8 Q N 2.748 122.555 119.800 0.011 0.000 2.212 8 Q HA -0.019 4.320 4.340 -0.002 0.000 0.199 8 Q C -0.332 175.466 176.000 -0.336 0.000 0.950 8 Q CA 1.286 57.023 55.803 -0.109 0.000 0.863 8 Q CB 0.300 29.044 28.738 0.010 0.000 0.944 8 Q HN 0.536 nan 8.270 nan 0.000 0.465 9 Y N -1.811 118.582 120.300 0.156 0.000 2.818 9 Y HA 0.340 4.889 4.550 -0.002 0.000 0.322 9 Y C -1.204 174.589 175.900 -0.178 0.000 1.323 9 Y CA -1.663 56.393 58.100 -0.073 0.000 1.090 9 Y CB 1.211 39.530 38.460 -0.236 0.000 1.328 9 Y HN -0.262 nan 8.280 nan 0.000 0.482 10 D N 0.184 120.491 120.400 -0.155 0.000 2.441 10 D HA 0.366 5.005 4.640 -0.002 0.000 0.231 10 D C -1.681 174.436 176.300 -0.304 0.000 1.073 10 D CA -0.030 53.878 54.000 -0.152 0.000 0.850 10 D CB 0.209 40.969 40.800 -0.068 0.000 1.062 10 D HN 0.237 nan 8.370 nan 0.000 0.524 11 Y N 0.966 121.310 120.300 0.074 0.000 2.567 11 Y HA 0.367 4.915 4.550 -0.002 0.000 0.333 11 Y C 1.491 177.406 175.900 0.026 0.000 1.106 11 Y CA -0.768 57.355 58.100 0.038 0.000 1.157 11 Y CB 1.618 40.099 38.460 0.035 0.000 1.277 11 Y HN 0.353 nan 8.280 nan 0.000 0.490 12 E N -0.108 120.211 120.200 0.199 0.000 2.134 12 E HA -0.051 4.298 4.350 -0.002 0.000 0.194 12 E C 0.484 177.133 176.600 0.082 0.000 0.937 12 E CA 0.581 57.044 56.400 0.105 0.000 0.874 12 E CB 0.248 29.993 29.700 0.075 0.000 0.853 12 E HN 0.755 nan 8.360 nan 0.000 0.471 13 D N 0.282 120.726 120.400 0.073 0.000 2.348 13 D HA 0.109 4.749 4.640 -0.002 0.000 0.211 13 D C 0.719 177.028 176.300 0.015 0.000 0.998 13 D CA 0.445 54.467 54.000 0.037 0.000 0.873 13 D CB 0.407 41.225 40.800 0.030 0.000 0.925 13 D HN 0.294 nan 8.370 nan 0.000 0.524 14 I N -3.602 116.979 120.570 0.019 0.000 3.457 14 I HA 0.500 4.670 4.170 -0.002 0.000 0.307 14 I C -1.113 175.028 176.117 0.041 0.000 1.138 14 I CA -1.147 60.135 61.300 -0.030 0.000 0.974 14 I CB 2.264 40.176 38.000 -0.147 0.000 1.324 14 I HN -0.401 nan 8.210 nan 0.000 0.485 15 I N 1.145 121.721 120.570 0.009 0.000 2.619 15 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 15 I C -1.777 174.405 176.117 0.107 0.000 1.100 15 I CA -0.586 60.766 61.300 0.086 0.000 1.043 15 I CB 2.415 40.417 38.000 0.004 0.000 1.239 15 I HN 0.568 nan 8.210 nan 0.000 0.420 16 Y N 5.520 125.883 120.300 0.106 0.000 2.326 16 Y HA 0.539 5.088 4.550 -0.002 0.000 0.331 16 Y C -0.746 175.213 175.900 0.097 0.000 0.962 16 Y CA -0.229 57.925 58.100 0.088 0.000 1.167 16 Y CB 1.234 39.875 38.460 0.303 0.000 1.148 16 Y HN 0.571 nan 8.280 nan 0.000 0.463 17 E N 2.478 122.424 120.200 -0.424 0.000 2.392 17 E HA 0.598 4.948 4.350 -0.002 0.000 0.269 17 E C -1.068 175.395 176.600 -0.228 0.000 0.924 17 E CA -1.082 55.170 56.400 -0.246 0.000 0.784 17 E CB 2.403 32.073 29.700 -0.050 0.000 1.292 17 E HN 0.604 nan 8.360 nan 0.000 0.447 18 T N -1.564 113.037 114.554 0.079 0.000 2.883 18 T HA 0.659 5.008 4.350 -0.002 0.000 0.296 18 T C -1.498 173.390 174.700 0.313 0.000 1.117 18 T CA -0.855 61.354 62.100 0.182 0.000 1.006 18 T CB 1.285 70.149 68.868 -0.007 0.000 1.191 18 T HN 0.639 nan 8.240 nan 0.000 0.508 19 Y N 1.171 121.477 120.300 0.010 0.000 2.246 19 Y HA 0.364 4.913 4.550 -0.001 0.000 0.315 19 Y C -0.029 175.767 175.900 -0.175 0.000 1.251 19 Y CA -0.466 57.502 58.100 -0.219 0.000 1.212 19 Y CB 0.598 38.640 38.460 -0.696 0.000 1.277 19 Y HN 0.999 nan 8.280 nan 0.000 0.398 20 N N 4.230 122.526 118.700 -0.672 0.000 2.710 20 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 20 N C 0.800 176.090 175.510 -0.366 0.000 1.059 20 N CA 2.721 55.387 53.050 -0.640 0.000 0.720 20 N CB -1.052 36.768 38.487 -1.110 0.000 0.983 20 N HN 1.681 nan 8.380 nan 0.000 0.544 21 G N -2.281 106.401 108.800 -0.196 0.000 2.179 21 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 21 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 21 G C 0.088 174.977 174.900 -0.019 0.000 0.990 21 G CA 0.103 45.154 45.100 -0.083 0.000 0.646 21 G HN 0.440 nan 8.290 nan 0.000 0.517 22 I N 1.409 121.970 120.570 -0.014 0.000 2.377 22 I HA 0.673 4.842 4.170 -0.002 0.000 0.293 22 I C 0.425 176.688 176.117 0.243 0.000 0.987 22 I CA -0.667 60.715 61.300 0.135 0.000 1.185 22 I CB 2.005 40.127 38.000 0.204 0.000 1.341 22 I HN 0.248 nan 8.210 nan 0.000 0.455 23 A N 6.242 129.172 122.820 0.183 0.000 2.303 23 A HA 0.613 4.932 4.320 -0.002 0.000 0.320 23 A C -0.604 176.975 177.584 -0.007 0.000 1.192 23 A CA -0.636 51.442 52.037 0.069 0.000 0.821 23 A CB 1.024 20.074 19.000 0.084 0.000 1.188 23 A HN 0.732 nan 8.150 nan 0.000 0.492 24 K N 3.146 123.424 120.400 -0.203 0.000 2.323 24 K HA 0.665 4.984 4.320 -0.002 0.000 0.259 24 K C -1.465 174.947 176.600 -0.314 0.000 0.947 24 K CA -0.364 55.701 56.287 -0.370 0.000 0.819 24 K CB 0.864 32.803 32.500 -0.935 0.000 1.109 24 K HN 0.685 nan 8.250 nan 0.000 0.429 25 I N 3.787 124.213 120.570 -0.240 0.000 2.362 25 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 25 I C -0.593 175.406 176.117 -0.196 0.000 0.994 25 I CA -0.674 60.503 61.300 -0.205 0.000 1.158 25 I CB 2.078 39.870 38.000 -0.346 0.000 1.315 25 I HN 0.563 nan 8.210 nan 0.000 0.451 26 T N 6.893 121.344 114.554 -0.172 0.000 2.791 26 T HA 0.512 4.861 4.350 -0.002 0.000 0.288 26 T C 0.108 174.731 174.700 -0.129 0.000 0.999 26 T CA -0.417 61.587 62.100 -0.159 0.000 0.952 26 T CB 1.005 69.779 68.868 -0.156 0.000 0.938 26 T HN 0.266 nan 8.240 nan 0.000 0.444 27 I N 3.680 124.162 120.570 -0.147 0.000 2.556 27 I HA 0.136 4.305 4.170 -0.002 0.000 0.284 27 I C 0.641 176.714 176.117 -0.074 0.000 1.114 27 I CA -0.152 61.084 61.300 -0.107 0.000 1.418 27 I CB 0.375 38.299 38.000 -0.126 0.000 1.394 27 I HN 0.488 nan 8.210 nan 0.000 0.552 28 N N 7.034 125.709 118.700 -0.042 0.000 2.904 28 N HA 0.276 5.015 4.740 -0.002 0.000 0.257 28 N C -0.675 174.825 175.510 -0.017 0.000 1.363 28 N CA -0.370 52.663 53.050 -0.028 0.000 0.856 28 N CB 0.371 38.847 38.487 -0.018 0.000 1.166 28 N HN 0.449 nan 8.380 nan 0.000 0.499 29 R N 2.070 122.559 120.500 -0.019 0.000 2.648 29 R HA 0.206 4.545 4.340 -0.002 0.000 0.341 29 R C -2.021 174.258 176.300 -0.035 0.000 1.154 29 R CA -1.062 55.026 56.100 -0.020 0.000 1.228 29 R CB 1.077 31.371 30.300 -0.009 0.000 1.311 29 R HN 0.248 nan 8.270 nan 0.000 0.659 30 P HA -0.264 nan 4.420 nan 0.000 0.218 30 P C 1.433 178.641 177.300 -0.154 0.000 1.146 30 P CA 1.376 64.437 63.100 -0.065 0.000 0.820 30 P CB 0.214 31.887 31.700 -0.045 0.000 0.778 31 E N -0.020 120.109 120.200 -0.117 0.000 2.085 31 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 31 E C 1.314 177.806 176.600 -0.181 0.000 0.994 31 E CA 1.921 58.239 56.400 -0.137 0.000 0.801 31 E CB -1.196 28.456 29.700 -0.081 0.000 0.743 31 E HN 0.268 nan 8.360 nan 0.000 0.453 32 V N -2.143 117.694 119.914 -0.129 0.000 3.099 32 V HA 0.267 4.386 4.120 -0.002 0.000 0.356 32 V C -0.107 175.970 176.094 -0.028 0.000 1.364 32 V CA -0.567 61.675 62.300 -0.096 0.000 1.229 32 V CB -1.174 30.614 31.823 -0.058 0.000 1.227 32 V HN 0.196 nan 8.190 nan 0.000 0.493 33 H N 1.904 120.949 119.070 -0.041 0.000 2.756 33 H HA -0.165 4.390 4.556 -0.003 0.000 0.315 33 H C 0.796 176.114 175.328 -0.017 0.000 1.210 33 H CA 0.987 57.022 56.048 -0.022 0.000 1.150 33 H CB -1.610 28.115 29.762 -0.061 0.000 1.463 33 H HN 0.866 nan 8.280 nan 0.000 0.427 34 N N -3.106 115.627 118.700 0.056 0.000 2.708 34 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 34 N C 0.626 176.149 175.510 0.022 0.000 1.097 34 N CA 1.068 54.132 53.050 0.023 0.000 0.710 34 N CB -1.010 37.480 38.487 0.005 0.000 1.032 34 N HN 0.720 nan 8.380 nan 0.000 0.551 35 A N 0.141 122.957 122.820 -0.007 0.000 2.429 35 A HA 0.483 4.802 4.320 -0.002 0.000 0.242 35 A C 0.386 177.956 177.584 -0.024 0.000 1.088 35 A CA 0.023 52.004 52.037 -0.093 0.000 0.784 35 A CB 0.113 19.032 19.000 -0.135 0.000 1.038 35 A HN 0.350 nan 8.150 nan 0.000 0.501 36 F N -0.776 119.173 119.950 -0.001 0.000 2.532 36 F HA 0.798 5.325 4.527 -0.000 0.000 0.321 36 F C 0.021 175.820 175.800 -0.001 0.000 1.089 36 F CA -1.289 56.707 58.000 -0.008 0.000 0.926 36 F CB 1.377 40.371 39.000 -0.009 0.000 1.168 36 F HN 0.782 nan 8.300 nan 0.000 0.459 37 R N 1.880 122.542 120.500 0.269 0.000 2.854 37 R HA 0.620 4.959 4.340 -0.002 0.000 0.271 37 R C -2.671 173.734 176.300 0.175 0.000 0.996 37 R CA -1.900 54.306 56.100 0.176 0.000 0.961 37 R CB 1.123 31.470 30.300 0.077 0.000 1.182 37 R HN 0.295 nan 8.270 nan 0.000 0.479 38 P HA -0.333 nan 4.420 nan 0.000 0.222 38 P C 0.792 178.119 177.300 0.046 0.000 1.155 38 P CA 1.977 65.122 63.100 0.076 0.000 0.890 38 P CB 0.141 31.872 31.700 0.052 0.000 0.790 39 K N -1.334 119.095 120.400 0.047 0.000 2.001 39 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 39 K C 2.234 178.849 176.600 0.026 0.000 1.048 39 K CA 1.994 58.301 56.287 0.033 0.000 0.932 39 K CB -1.008 31.513 32.500 0.035 0.000 0.715 39 K HN -0.007 nan 8.250 nan 0.000 0.437 40 T N -0.362 114.217 114.554 0.041 0.000 2.881 40 T HA -0.073 4.276 4.350 -0.002 0.000 0.270 40 T C 1.667 176.351 174.700 -0.026 0.000 1.068 40 T CA 1.367 63.479 62.100 0.021 0.000 1.131 40 T CB -0.164 68.741 68.868 0.061 0.000 0.871 40 T HN 0.095 nan 8.240 nan 0.000 0.479 41 V N 1.559 121.451 119.914 -0.036 0.000 2.323 41 V HA -0.103 4.016 4.120 -0.002 0.000 0.244 41 V C 2.425 178.468 176.094 -0.086 0.000 1.041 41 V CA 2.182 64.409 62.300 -0.122 0.000 1.025 41 V CB -0.879 30.844 31.823 -0.167 0.000 0.656 41 V HN 0.537 nan 8.190 nan 0.000 0.451 42 N N -0.026 118.644 118.700 -0.050 0.000 2.205 42 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 42 N C 1.787 177.270 175.510 -0.046 0.000 1.015 42 N CA 1.490 54.518 53.050 -0.037 0.000 0.862 42 N CB -0.095 38.384 38.487 -0.013 0.000 0.986 42 N HN 0.614 nan 8.380 nan 0.000 0.429 43 E N 0.230 120.392 120.200 -0.063 0.000 2.107 43 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 43 E C 1.801 178.225 176.600 -0.294 0.000 0.982 43 E CA 0.825 57.138 56.400 -0.145 0.000 0.809 43 E CB -0.042 29.580 29.700 -0.131 0.000 0.756 43 E HN 0.462 nan 8.360 nan 0.000 0.459 44 M N 0.548 120.041 119.600 -0.179 0.000 2.175 44 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 44 M C 2.210 178.546 176.300 0.061 0.000 1.063 44 M CA 0.964 56.211 55.300 -0.089 0.000 1.119 44 M CB -0.217 32.393 32.600 0.016 0.000 1.377 44 M HN 0.113 nan 8.290 nan 0.000 0.415 45 I N 0.730 121.300 120.570 0.001 0.000 2.099 45 I HA -0.305 3.864 4.170 -0.002 0.000 0.239 45 I C 2.056 178.171 176.117 -0.003 0.000 1.066 45 I CA 1.971 63.278 61.300 0.012 0.000 1.324 45 I CB -1.461 36.518 38.000 -0.035 0.000 1.037 45 I HN 0.324 nan 8.210 nan 0.000 0.401 46 D N 0.604 120.968 120.400 -0.061 0.000 2.123 46 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 46 D C 2.167 178.368 176.300 -0.165 0.000 0.992 46 D CA 1.707 55.660 54.000 -0.077 0.000 0.833 46 D CB 0.146 40.944 40.800 -0.003 0.000 0.954 46 D HN 0.316 nan 8.370 nan 0.000 0.455 47 A N -0.600 122.030 122.820 -0.318 0.000 1.858 47 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 47 A C 2.159 179.509 177.584 -0.391 0.000 1.190 47 A CA 1.138 52.833 52.037 -0.569 0.000 0.617 47 A CB -1.234 17.336 19.000 -0.716 0.000 0.827 47 A HN 0.358 nan 8.150 nan 0.000 0.443 48 F N 0.715 120.556 119.950 -0.181 0.000 2.126 48 F HA -0.173 4.352 4.527 -0.002 0.000 0.299 48 F C 2.805 178.566 175.800 -0.066 0.000 1.096 48 F CA 1.940 59.895 58.000 -0.076 0.000 1.255 48 F CB -0.596 38.361 39.000 -0.070 0.000 0.997 48 F HN 0.163 nan 8.300 nan 0.000 0.479 49 T N -0.164 114.444 114.554 0.089 0.000 2.708 49 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 49 T C 2.060 176.760 174.700 0.001 0.000 1.037 49 T CA 1.116 63.234 62.100 0.030 0.000 1.146 49 T CB -0.141 68.719 68.868 -0.013 0.000 0.865 49 T HN 0.024 nan 8.240 nan 0.000 0.435 50 K N 1.520 121.871 120.400 -0.083 0.000 2.044 50 K HA 0.003 4.322 4.320 -0.002 0.000 0.210 50 K C 2.601 179.249 176.600 0.080 0.000 1.049 50 K CA 1.522 57.769 56.287 -0.067 0.000 0.927 50 K CB -0.884 31.455 32.500 -0.268 0.000 0.713 50 K HN 0.386 nan 8.250 nan 0.000 0.443 51 A N 1.417 124.299 122.820 0.102 0.000 1.972 51 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 51 A C 2.267 179.942 177.584 0.152 0.000 1.169 51 A CA 1.559 53.726 52.037 0.217 0.000 0.635 51 A CB -0.427 18.711 19.000 0.230 0.000 0.810 51 A HN 0.315 nan 8.150 nan 0.000 0.446 52 R N -0.059 120.515 120.500 0.123 0.000 2.070 52 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 52 R C 1.076 177.420 176.300 0.074 0.000 1.137 52 R CA 1.996 58.154 56.100 0.097 0.000 0.945 52 R CB -0.319 30.027 30.300 0.077 0.000 0.845 52 R HN 0.463 nan 8.270 nan 0.000 0.430 53 D N 0.471 120.912 120.400 0.068 0.000 2.277 53 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 53 D C 0.021 176.366 176.300 0.076 0.000 0.962 53 D CA 0.508 54.544 54.000 0.059 0.000 0.865 53 D CB -0.327 40.501 40.800 0.046 0.000 0.939 53 D HN 0.240 nan 8.370 nan 0.000 0.510 54 D N 1.403 121.866 120.400 0.105 0.000 2.357 54 D HA -0.036 4.603 4.640 -0.002 0.000 0.265 54 D C 1.204 177.556 176.300 0.086 0.000 1.334 54 D CA 0.024 54.093 54.000 0.115 0.000 0.984 54 D CB 0.502 41.403 40.800 0.167 0.000 1.077 54 D HN -0.049 nan 8.370 nan 0.000 0.514 55 S N 2.573 118.312 115.700 0.065 0.000 2.528 55 S HA -0.172 4.297 4.470 -0.002 0.000 0.244 55 S C 1.189 175.814 174.600 0.043 0.000 0.982 55 S CA 0.714 58.944 58.200 0.049 0.000 0.953 55 S CB -0.276 62.947 63.200 0.039 0.000 0.754 55 S HN 0.517 nan 8.310 nan 0.000 0.529 56 N N 0.302 119.031 118.700 0.048 0.000 2.373 56 N HA 0.236 4.975 4.740 -0.002 0.000 0.181 56 N C -0.454 175.075 175.510 0.031 0.000 1.082 56 N CA 0.117 53.186 53.050 0.031 0.000 0.885 56 N CB 0.181 38.684 38.487 0.027 0.000 0.977 56 N HN 0.342 nan 8.380 nan 0.000 0.462 57 I N 0.317 120.922 120.570 0.058 0.000 2.331 57 I HA 0.197 4.366 4.170 -0.002 0.000 0.292 57 I C 1.171 177.327 176.117 0.065 0.000 0.998 57 I CA 0.126 61.467 61.300 0.068 0.000 1.267 57 I CB 1.122 39.189 38.000 0.112 0.000 1.386 57 I HN 0.052 nan 8.210 nan 0.000 0.476 58 G N 5.331 114.164 108.800 0.056 0.000 3.079 58 G HA2 0.407 4.366 3.960 -0.002 0.000 0.233 58 G HA3 0.407 4.366 3.960 -0.002 0.000 0.233 58 G C 0.030 174.975 174.900 0.076 0.000 1.062 58 G CA 0.180 45.314 45.100 0.057 0.000 0.809 58 G HN 0.373 nan 8.290 nan 0.000 0.535 59 V N 0.850 120.819 119.914 0.092 0.000 3.012 59 V HA 0.550 4.669 4.120 -0.002 0.000 0.307 59 V C -1.124 175.052 176.094 0.136 0.000 1.166 59 V CA -0.810 61.560 62.300 0.116 0.000 0.974 59 V CB 2.349 34.245 31.823 0.120 0.000 1.040 59 V HN 0.098 nan 8.190 nan 0.000 0.428 60 I N 3.691 124.353 120.570 0.153 0.000 2.545 60 I HA 0.567 4.737 4.170 -0.002 0.000 0.292 60 I C -1.012 175.193 176.117 0.147 0.000 1.040 60 I CA -0.531 60.857 61.300 0.147 0.000 1.068 60 I CB 2.282 40.395 38.000 0.188 0.000 1.251 60 I HN 0.402 nan 8.210 nan 0.000 0.424 61 I N 5.911 126.535 120.570 0.091 0.000 2.441 61 I HA 0.405 4.575 4.170 -0.002 0.000 0.295 61 I C -1.067 175.071 176.117 0.035 0.000 0.994 61 I CA -0.824 60.526 61.300 0.084 0.000 1.144 61 I CB 2.192 40.229 38.000 0.061 0.000 1.314 61 I HN 0.283 nan 8.210 nan 0.000 0.445 62 L N 5.890 127.193 121.223 0.133 0.000 2.333 62 L HA 0.720 5.059 4.340 -0.002 0.000 0.280 62 L C -0.406 176.584 176.870 0.200 0.000 1.004 62 L CA 0.333 55.258 54.840 0.143 0.000 0.820 62 L CB 1.787 44.039 42.059 0.322 0.000 1.247 62 L HN 0.693 nan 8.230 nan 0.000 0.416 63 T N 2.275 116.831 114.554 0.004 0.000 2.739 63 T HA 0.773 5.122 4.350 -0.002 0.000 0.303 63 T C -0.800 173.784 174.700 -0.193 0.000 1.389 63 T CA -0.082 62.031 62.100 0.022 0.000 1.001 63 T CB 1.308 70.201 68.868 0.042 0.000 1.436 63 T HN 0.834 nan 8.240 nan 0.000 0.500 64 G N 0.004 108.736 108.800 -0.114 0.000 2.417 64 G HA2 0.618 4.577 3.960 -0.002 0.000 0.334 64 G HA3 0.618 4.577 3.960 -0.002 0.000 0.334 64 G C 0.841 175.710 174.900 -0.052 0.000 1.150 64 G CA 0.034 45.058 45.100 -0.127 0.000 0.923 64 G HN 0.924 nan 8.290 nan 0.000 0.485 65 A N 1.081 123.870 122.820 -0.052 0.000 1.903 65 A HA 0.246 4.565 4.320 -0.002 0.000 0.213 65 A C 2.625 180.204 177.584 -0.008 0.000 1.185 65 A CA 1.956 53.971 52.037 -0.037 0.000 0.628 65 A CB -1.075 17.901 19.000 -0.041 0.000 0.830 65 A HN 1.238 nan 8.150 nan 0.000 0.446 66 G N -0.641 108.166 108.800 0.012 0.000 2.759 66 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.224 66 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.224 66 G C 1.604 176.527 174.900 0.038 0.000 1.173 66 G CA 2.260 47.383 45.100 0.038 0.000 0.770 66 G HN 1.852 nan 8.290 nan 0.000 0.626 67 G N -0.983 107.841 108.800 0.040 0.000 2.238 67 G HA2 -0.216 3.744 3.960 -0.002 0.000 0.217 67 G HA3 -0.216 3.744 3.960 -0.002 0.000 0.217 67 G C 0.932 175.846 174.900 0.024 0.000 0.996 67 G CA 1.130 46.245 45.100 0.024 0.000 0.632 67 G HN 1.229 nan 8.290 nan 0.000 0.503 68 K N -0.623 119.814 120.400 0.062 0.000 2.533 68 K HA 0.775 5.094 4.320 -0.002 0.000 0.202 68 K C 0.172 176.842 176.600 0.116 0.000 1.096 68 K CA 0.386 56.706 56.287 0.054 0.000 1.056 68 K CB 1.500 34.067 32.500 0.110 0.000 0.890 68 K HN 1.364 nan 8.250 nan 0.000 0.552 69 A N 0.671 123.579 122.820 0.145 0.000 2.555 69 A HA 0.489 4.808 4.320 -0.002 0.000 0.297 69 A C -1.069 176.621 177.584 0.176 0.000 1.060 69 A CA -0.810 51.352 52.037 0.208 0.000 0.710 69 A CB 0.639 19.847 19.000 0.346 0.000 1.282 69 A HN 0.228 nan 8.150 nan 0.000 0.399 70 F N 1.625 121.588 119.950 0.021 0.000 2.343 70 F HA 0.515 5.041 4.527 -0.002 0.000 0.286 70 F C 0.527 176.368 175.800 0.068 0.000 1.057 70 F CA 0.761 58.769 58.000 0.013 0.000 1.365 70 F CB 0.442 39.419 39.000 -0.038 0.000 1.114 70 F HN 1.019 nan 8.300 nan 0.000 0.545 71 C N 0.275 119.692 119.300 0.196 0.000 3.249 71 C HA 0.459 4.918 4.460 -0.002 0.000 0.358 71 C C -0.128 174.979 174.990 0.195 0.000 1.187 71 C CA -0.089 59.000 59.018 0.119 0.000 1.170 71 C CB 0.663 28.433 27.740 0.050 0.000 1.478 71 C HN 0.495 nan 8.230 nan 0.000 0.508 72 S N 2.473 118.222 115.700 0.081 0.000 2.855 72 S HA 0.633 5.102 4.470 -0.002 0.000 0.249 72 S C 0.792 175.345 174.600 -0.078 0.000 1.033 72 S CA 0.977 59.184 58.200 0.011 0.000 1.038 72 S CB 0.227 63.391 63.200 -0.060 0.000 0.960 72 S HN 2.774 nan 8.310 nan 0.000 0.548 73 G N 0.670 109.409 108.800 -0.102 0.000 2.525 73 G HA2 0.200 4.159 3.960 -0.002 0.000 0.248 73 G HA3 0.200 4.159 3.960 -0.002 0.000 0.248 73 G C 0.051 174.216 174.900 -1.225 0.000 1.238 73 G CA -0.380 44.451 45.100 -0.447 0.000 0.926 73 G HN 1.397 nan 8.290 nan 0.000 0.574 74 G N -0.826 107.327 108.800 -1.079 0.000 2.537 74 G HA2 0.636 4.595 3.960 -0.002 0.000 0.308 74 G HA3 0.636 4.595 3.960 -0.002 0.000 0.308 74 G C -0.669 174.046 174.900 -0.308 0.000 1.237 74 G CA 0.396 44.996 45.100 -0.832 0.000 0.968 74 G HN 0.760 nan 8.290 nan 0.000 0.481 92 R N 0.051 120.564 120.500 0.023 0.000 2.621 92 R HA 0.694 5.033 4.340 -0.002 0.000 0.284 92 R C -0.741 175.573 176.300 0.022 0.000 0.998 92 R CA -0.945 55.163 56.100 0.014 0.000 0.895 92 R CB 1.606 31.914 30.300 0.013 0.000 1.195 92 R HN -0.095 nan 8.270 nan 0.000 0.450 93 L N 3.689 124.918 121.223 0.011 0.000 2.923 93 L HA 0.142 4.481 4.340 -0.002 0.000 0.231 93 L C 0.638 177.509 176.870 0.002 0.000 1.300 93 L CA -0.488 54.363 54.840 0.018 0.000 1.184 93 L CB 0.078 42.138 42.059 0.002 0.000 1.511 93 L HN 0.772 nan 8.230 nan 0.000 0.448 94 N N -0.482 118.214 118.700 -0.006 0.000 2.609 94 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 94 N C 1.406 176.864 175.510 -0.086 0.000 1.157 94 N CA 0.549 53.576 53.050 -0.038 0.000 0.918 94 N CB -0.085 38.381 38.487 -0.035 0.000 0.978 94 N HN 0.309 nan 8.380 nan 0.000 0.448 95 V N 0.734 120.583 119.914 -0.109 0.000 2.667 95 V HA -0.019 4.100 4.120 -0.002 0.000 0.252 95 V C 2.122 178.150 176.094 -0.111 0.000 1.065 95 V CA 0.743 62.916 62.300 -0.212 0.000 1.083 95 V CB -0.355 31.274 31.823 -0.323 0.000 0.692 95 V HN 0.260 nan 8.190 nan 0.000 0.468 96 L N -0.423 120.775 121.223 -0.041 0.000 2.083 96 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 96 L C 2.385 179.241 176.870 -0.023 0.000 1.083 96 L CA 2.070 56.909 54.840 -0.000 0.000 0.752 96 L CB -0.791 41.275 42.059 0.012 0.000 0.899 96 L HN 0.381 nan 8.230 nan 0.000 0.433 97 D N 0.056 120.427 120.400 -0.049 0.000 2.144 97 D HA -0.171 4.468 4.640 -0.002 0.000 0.200 97 D C 2.115 178.352 176.300 -0.105 0.000 0.978 97 D CA 1.133 55.096 54.000 -0.061 0.000 0.833 97 D CB 0.147 40.913 40.800 -0.057 0.000 0.961 97 D HN 0.191 nan 8.370 nan 0.000 0.470 98 L N 1.340 122.479 121.223 -0.140 0.000 2.093 98 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 98 L C 2.221 178.935 176.870 -0.260 0.000 1.085 98 L CA 1.530 56.243 54.840 -0.211 0.000 0.755 98 L CB -0.478 41.447 42.059 -0.224 0.000 0.904 98 L HN -0.071 nan 8.230 nan 0.000 0.435 99 Q N -0.639 119.048 119.800 -0.189 0.000 2.061 99 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 99 Q C 2.310 178.142 176.000 -0.279 0.000 0.984 99 Q CA 1.984 57.658 55.803 -0.214 0.000 0.846 99 Q CB -0.217 28.477 28.738 -0.074 0.000 0.902 99 Q HN 0.527 nan 8.270 nan 0.000 0.421 100 R N 0.362 120.766 120.500 -0.161 0.000 2.081 100 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 100 R C 2.398 178.586 176.300 -0.186 0.000 1.131 100 R CA 0.900 56.916 56.100 -0.140 0.000 0.960 100 R CB -0.458 29.821 30.300 -0.036 0.000 0.856 100 R HN 0.293 nan 8.270 nan 0.000 0.436 101 L N 1.057 122.161 121.223 -0.198 0.000 2.017 101 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 101 L C 2.308 179.001 176.870 -0.295 0.000 1.073 101 L CA 1.582 56.295 54.840 -0.212 0.000 0.745 101 L CB -0.257 41.673 42.059 -0.215 0.000 0.894 101 L HN 0.228 nan 8.230 nan 0.000 0.432 102 I N -0.465 119.837 120.570 -0.447 0.000 2.335 102 I HA -0.349 3.820 4.170 -0.002 0.000 0.251 102 I C 2.594 178.533 176.117 -0.296 0.000 1.129 102 I CA 1.280 62.282 61.300 -0.497 0.000 1.402 102 I CB -0.281 37.393 38.000 -0.544 0.000 1.069 102 I HN 0.304 nan 8.210 nan 0.000 0.424 103 R N -0.441 119.879 120.500 -0.300 0.000 2.127 103 R HA -0.035 4.304 4.340 -0.002 0.000 0.217 103 R C 2.267 178.472 176.300 -0.159 0.000 1.074 103 R CA 0.663 56.606 56.100 -0.261 0.000 0.991 103 R CB -0.166 29.908 30.300 -0.378 0.000 0.895 103 R HN 0.202 nan 8.270 nan 0.000 0.450 104 V N 1.376 121.206 119.914 -0.140 0.000 2.591 104 V HA 0.032 4.151 4.120 -0.002 0.000 0.249 104 V C 0.889 176.944 176.094 -0.065 0.000 1.053 104 V CA 0.600 62.847 62.300 -0.089 0.000 1.068 104 V CB 0.021 31.798 31.823 -0.076 0.000 0.689 104 V HN 0.134 nan 8.190 nan 0.000 0.462 105 I N 3.856 124.388 120.570 -0.063 0.000 2.742 105 I HA 0.042 4.211 4.170 -0.002 0.000 0.287 105 I C -1.297 174.815 176.117 -0.009 0.000 1.186 105 I CA -0.558 60.733 61.300 -0.015 0.000 1.417 105 I CB 0.448 38.465 38.000 0.030 0.000 1.377 105 I HN 0.250 nan 8.210 nan 0.000 0.556 106 P HA 0.010 nan 4.420 nan 0.000 0.271 106 P C -0.681 176.626 177.300 0.012 0.000 1.535 106 P CA 0.458 63.545 63.100 -0.022 0.000 0.820 106 P CB -0.156 31.510 31.700 -0.057 0.000 1.606 107 K N 0.485 120.909 120.400 0.039 0.000 2.468 107 K HA 0.475 4.794 4.320 -0.002 0.000 0.252 107 K C -2.993 173.656 176.600 0.081 0.000 0.932 107 K CA -2.743 53.584 56.287 0.066 0.000 0.794 107 K CB 1.894 34.445 32.500 0.086 0.000 1.241 107 K HN -0.202 nan 8.250 nan 0.000 0.428 108 P HA 0.002 nan 4.420 nan 0.000 0.265 108 P C -0.969 176.405 177.300 0.123 0.000 1.193 108 P CA -0.235 62.924 63.100 0.098 0.000 0.765 108 P CB 0.548 32.313 31.700 0.108 0.000 0.823 109 V N 5.776 125.760 119.914 0.118 0.000 2.378 109 V HA 0.362 4.481 4.120 -0.002 0.000 0.288 109 V C 0.257 176.436 176.094 0.142 0.000 1.016 109 V CA -0.412 61.986 62.300 0.163 0.000 0.840 109 V CB 1.256 33.184 31.823 0.175 0.000 0.994 109 V HN 0.386 nan 8.190 nan 0.000 0.431 110 I N 4.133 124.797 120.570 0.156 0.000 2.339 110 I HA 0.618 4.787 4.170 -0.002 0.000 0.290 110 I C 0.612 176.814 176.117 0.141 0.000 0.994 110 I CA -0.496 60.880 61.300 0.127 0.000 1.191 110 I CB 1.706 39.778 38.000 0.119 0.000 1.343 110 I HN 0.660 nan 8.210 nan 0.000 0.458 111 A N 7.726 130.621 122.820 0.126 0.000 2.309 111 A HA 0.505 4.824 4.320 -0.002 0.000 0.290 111 A C -0.216 177.413 177.584 0.076 0.000 1.206 111 A CA -0.383 51.759 52.037 0.175 0.000 0.850 111 A CB 0.474 19.536 19.000 0.103 0.000 1.118 111 A HN 0.831 nan 8.150 nan 0.000 0.523 112 M N 4.815 124.511 119.600 0.160 0.000 2.152 112 M HA 0.382 4.861 4.480 -0.002 0.000 0.354 112 M C -1.455 174.914 176.300 0.115 0.000 1.173 112 M CA -0.300 55.045 55.300 0.075 0.000 1.110 112 M CB 0.319 32.965 32.600 0.078 0.000 1.366 112 M HN 0.376 nan 8.290 nan 0.000 0.415 113 V N 4.478 124.357 119.914 -0.059 0.000 2.383 113 V HA 0.742 4.861 4.120 -0.002 0.000 0.275 113 V C 0.007 176.046 176.094 -0.090 0.000 1.036 113 V CA -0.546 61.670 62.300 -0.140 0.000 0.889 113 V CB 1.014 32.565 31.823 -0.453 0.000 0.985 113 V HN 0.857 nan 8.190 nan 0.000 0.459 114 A N 4.071 126.879 122.820 -0.021 0.000 2.356 114 A HA 0.908 5.227 4.320 -0.002 0.000 0.310 114 A C 0.500 178.031 177.584 -0.088 0.000 1.075 114 A CA 0.168 52.172 52.037 -0.056 0.000 0.746 114 A CB 1.229 20.227 19.000 -0.004 0.000 1.221 114 A HN 1.874 nan 8.150 nan 0.000 0.443 115 G N 0.822 109.505 108.800 -0.195 0.000 2.547 115 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.271 115 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.271 115 G C -0.251 174.409 174.900 -0.400 0.000 1.209 115 G CA 0.305 45.221 45.100 -0.307 0.000 0.959 115 G HN 1.234 nan 8.290 nan 0.000 0.563 116 Y N 1.269 121.465 120.300 -0.174 0.000 2.544 116 Y HA 0.410 4.959 4.550 -0.003 0.000 0.330 116 Y C 1.097 176.940 175.900 -0.095 0.000 1.136 116 Y CA 0.756 58.742 58.100 -0.190 0.000 1.417 116 Y CB 1.018 39.349 38.460 -0.215 0.000 1.229 116 Y HN 1.060 nan 8.280 nan 0.000 0.532 117 A N 5.848 128.654 122.820 -0.024 0.000 3.030 117 A HA 0.586 4.905 4.320 -0.002 0.000 0.335 117 A C -0.973 176.731 177.584 0.200 0.000 1.089 117 A CA -0.458 51.626 52.037 0.078 0.000 0.807 117 A CB -0.327 18.453 19.000 -0.367 0.000 1.099 117 A HN 0.497 nan 8.150 nan 0.000 0.474 118 I N 0.667 121.363 120.570 0.209 0.000 2.693 118 I HA 0.701 4.870 4.170 -0.002 0.000 0.303 118 I C 1.286 177.492 176.117 0.147 0.000 1.025 118 I CA 0.624 62.008 61.300 0.139 0.000 1.086 118 I CB 0.949 38.972 38.000 0.039 0.000 1.268 118 I HN 0.842 nan 8.210 nan 0.000 0.440 119 G N 3.782 112.638 108.800 0.092 0.000 2.622 119 G HA2 -0.314 3.646 3.960 -0.002 0.000 0.307 119 G HA3 -0.314 3.646 3.960 -0.002 0.000 0.307 119 G C 0.991 176.035 174.900 0.241 0.000 1.226 119 G CA 0.584 45.750 45.100 0.110 0.000 0.997 119 G HN 1.042 nan 8.290 nan 0.000 0.551 120 G N 0.381 109.336 108.800 0.259 0.000 2.462 120 G HA2 0.201 4.160 3.960 -0.002 0.000 0.220 120 G HA3 0.201 4.160 3.960 -0.002 0.000 0.220 120 G C 1.787 176.995 174.900 0.514 0.000 1.121 120 G CA 1.879 47.245 45.100 0.444 0.000 0.758 120 G HN 1.738 nan 8.290 nan 0.000 0.559 121 G N -0.396 108.665 108.800 0.435 0.000 2.422 121 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 121 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 121 G C 1.501 176.717 174.900 0.526 0.000 1.140 121 G CA 1.173 46.572 45.100 0.499 0.000 0.775 121 G HN 0.568 nan 8.290 nan 0.000 0.545 122 H N 0.082 119.349 119.070 0.328 0.000 2.363 122 H HA 0.036 4.591 4.556 -0.002 0.000 0.301 122 H C 2.567 178.088 175.328 0.323 0.000 1.074 122 H CA 1.367 57.628 56.048 0.355 0.000 1.354 122 H CB -0.099 29.791 29.762 0.213 0.000 1.397 122 H HN 0.077 nan 8.280 nan 0.000 0.516 123 V N 0.778 120.869 119.914 0.295 0.000 2.392 123 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 123 V C 2.635 178.798 176.094 0.116 0.000 1.059 123 V CA 1.794 64.222 62.300 0.213 0.000 1.051 123 V CB -0.669 31.348 31.823 0.324 0.000 0.658 123 V HN 0.412 nan 8.190 nan 0.000 0.455 124 L N 0.094 121.444 121.223 0.212 0.000 2.046 124 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 124 L C 2.715 179.694 176.870 0.182 0.000 1.077 124 L CA 2.165 57.126 54.840 0.202 0.000 0.747 124 L CB -0.901 41.351 42.059 0.323 0.000 0.896 124 L HN 0.599 nan 8.230 nan 0.000 0.432 125 H N -0.880 118.253 119.070 0.104 0.000 2.423 125 H HA -0.078 4.477 4.556 -0.001 0.000 0.297 125 H C 2.117 177.390 175.328 -0.092 0.000 1.075 125 H CA 1.491 57.483 56.048 -0.093 0.000 1.342 125 H CB -0.236 29.272 29.762 -0.423 0.000 1.395 125 H HN 0.150 nan 8.280 nan 0.000 0.530 126 V N 2.090 121.521 119.914 -0.806 0.000 2.295 126 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 126 V C 3.158 179.178 176.094 -0.125 0.000 1.049 126 V CA 1.730 63.664 62.300 -0.609 0.000 1.024 126 V CB -0.527 31.093 31.823 -0.339 0.000 0.648 126 V HN 0.571 nan 8.190 nan 0.000 0.447 127 V N -2.764 117.093 119.914 -0.096 0.000 3.141 127 V HA -0.021 4.098 4.120 -0.002 0.000 0.265 127 V C 1.233 177.233 176.094 -0.157 0.000 1.126 127 V CA -0.193 61.997 62.300 -0.184 0.000 1.141 127 V CB -1.585 30.041 31.823 -0.327 0.000 0.743 127 V HN 0.463 nan 8.190 nan 0.000 0.492 128 C N 2.223 121.477 119.300 -0.076 0.000 2.676 128 C HA 0.137 4.596 4.460 -0.002 0.000 0.416 128 C C 2.025 177.006 174.990 -0.014 0.000 1.299 128 C CA 0.027 59.032 59.018 -0.021 0.000 2.048 128 C CB 0.267 28.047 27.740 0.065 0.000 2.713 128 C HN 0.604 nan 8.230 nan 0.000 0.624 129 D N 0.771 121.170 120.400 -0.002 0.000 2.116 129 D HA -0.088 4.551 4.640 -0.002 0.000 0.193 129 D C 0.368 176.670 176.300 0.004 0.000 0.998 129 D CA 1.550 55.547 54.000 -0.005 0.000 0.836 129 D CB 0.150 40.959 40.800 0.015 0.000 0.951 129 D HN 0.478 nan 8.370 nan 0.000 0.449 130 L N -0.997 120.250 121.223 0.040 0.000 2.327 130 L HA 0.441 4.780 4.340 -0.002 0.000 0.258 130 L C -0.434 176.447 176.870 0.019 0.000 1.024 130 L CA -0.612 54.254 54.840 0.042 0.000 0.825 130 L CB 2.577 44.709 42.059 0.121 0.000 1.386 130 L HN -0.324 nan 8.230 nan 0.000 0.417 131 T N 1.782 116.318 114.554 -0.030 0.000 2.991 131 T HA 0.608 4.957 4.350 -0.002 0.000 0.303 131 T C -0.703 173.890 174.700 -0.178 0.000 1.015 131 T CA -0.278 61.796 62.100 -0.043 0.000 1.007 131 T CB 1.483 70.403 68.868 0.086 0.000 1.034 131 T HN 0.271 nan 8.240 nan 0.000 0.446 132 I N 2.672 123.116 120.570 -0.210 0.000 2.406 132 I HA 0.721 4.890 4.170 -0.002 0.000 0.290 132 I C 0.097 176.120 176.117 -0.157 0.000 0.999 132 I CA -0.926 60.196 61.300 -0.297 0.000 1.124 132 I CB 1.587 39.334 38.000 -0.421 0.000 1.289 132 I HN 0.677 nan 8.210 nan 0.000 0.441 133 A N 4.711 127.464 122.820 -0.111 0.000 2.356 133 A HA 0.917 5.236 4.320 -0.002 0.000 0.323 133 A C -0.337 177.221 177.584 -0.043 0.000 1.119 133 A CA -0.577 51.440 52.037 -0.034 0.000 0.790 133 A CB 1.508 20.579 19.000 0.119 0.000 1.273 133 A HN 0.773 nan 8.150 nan 0.000 0.452 134 A N 0.682 123.475 122.820 -0.045 0.000 2.302 134 A HA 0.514 4.833 4.320 -0.002 0.000 0.285 134 A C 0.730 178.294 177.584 -0.033 0.000 1.105 134 A CA 0.126 52.139 52.037 -0.041 0.000 0.816 134 A CB 0.165 19.137 19.000 -0.048 0.000 1.067 134 A HN 0.938 nan 8.150 nan 0.000 0.489 135 D N 0.748 121.132 120.400 -0.027 0.000 2.351 135 D HA -0.189 4.450 4.640 -0.002 0.000 0.216 135 D C 0.756 177.031 176.300 -0.042 0.000 0.968 135 D CA 1.309 55.296 54.000 -0.021 0.000 0.899 135 D CB -0.213 40.577 40.800 -0.017 0.000 0.907 135 D HN 0.593 nan 8.370 nan 0.000 0.514 136 N N 0.620 119.277 118.700 -0.071 0.000 2.280 136 N HA 0.041 4.780 4.740 -0.002 0.000 0.192 136 N C 0.242 175.635 175.510 -0.195 0.000 1.109 136 N CA -0.073 52.908 53.050 -0.116 0.000 0.855 136 N CB -0.130 38.291 38.487 -0.110 0.000 0.974 136 N HN 0.160 nan 8.380 nan 0.000 0.482 137 A N 1.331 124.042 122.820 -0.181 0.000 2.511 137 A HA 0.407 4.726 4.320 -0.002 0.000 0.242 137 A C -0.004 177.344 177.584 -0.392 0.000 1.069 137 A CA -0.034 51.798 52.037 -0.343 0.000 0.763 137 A CB 0.136 18.938 19.000 -0.330 0.000 1.001 137 A HN 0.277 nan 8.150 nan 0.000 0.498 138 I N 2.218 122.420 120.570 -0.614 0.000 2.436 138 I HA 0.438 4.607 4.170 -0.002 0.000 0.289 138 I C -0.875 174.944 176.117 -0.497 0.000 1.010 138 I CA -0.157 60.891 61.300 -0.420 0.000 1.098 138 I CB 1.037 38.753 38.000 -0.473 0.000 1.266 138 I HN 0.529 nan 8.210 nan 0.000 0.434 139 F N 2.901 122.849 119.950 -0.003 0.000 2.538 139 F HA 0.870 5.397 4.527 -0.000 0.000 0.325 139 F C 0.742 176.508 175.800 -0.058 0.000 1.066 139 F CA -0.447 57.569 58.000 0.027 0.000 0.946 139 F CB 2.426 41.480 39.000 0.090 0.000 1.199 139 F HN 0.594 nan 8.300 nan 0.000 0.473 140 G N 1.170 109.844 108.800 -0.209 0.000 2.339 140 G HA2 0.349 4.308 3.960 -0.002 0.000 0.302 140 G HA3 0.349 4.308 3.960 -0.002 0.000 0.302 140 G C -2.265 172.405 174.900 -0.384 0.000 1.425 140 G CA -1.000 43.930 45.100 -0.282 0.000 0.899 140 G HN 0.346 nan 8.290 nan 0.000 0.619 141 Q N -1.020 118.533 119.800 -0.412 0.000 2.240 141 Q HA 0.765 5.104 4.340 -0.002 0.000 0.260 141 Q C 0.809 176.694 176.000 -0.192 0.000 1.018 141 Q CA 0.014 55.544 55.803 -0.455 0.000 0.898 141 Q CB 1.656 29.710 28.738 -1.140 0.000 1.301 141 Q HN 1.034 nan 8.270 nan 0.000 0.469 142 T N -5.118 109.392 114.554 -0.073 0.000 3.028 142 T HA 0.134 4.483 4.350 -0.002 0.000 0.262 142 T C 1.444 176.221 174.700 0.129 0.000 0.916 142 T CA 0.448 62.563 62.100 0.025 0.000 0.873 142 T CB -0.099 68.771 68.868 0.004 0.000 1.232 142 T HN 0.572 nan 8.240 nan 0.000 0.529 143 G N 3.412 112.362 108.800 0.250 0.000 2.766 143 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.222 143 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.222 143 G C -0.585 174.490 174.900 0.292 0.000 1.225 143 G CA 1.580 46.892 45.100 0.355 0.000 0.784 143 G HN 0.472 nan 8.290 nan 0.000 0.631 144 P HA -0.044 nan 4.420 nan 0.000 0.222 144 P C 1.664 179.056 177.300 0.152 0.000 1.142 144 P CA 1.406 64.648 63.100 0.236 0.000 0.788 144 P CB 0.019 31.874 31.700 0.259 0.000 0.767 145 K N -0.821 119.658 120.400 0.131 0.000 2.099 145 K HA 0.040 4.360 4.320 -0.002 0.000 0.203 145 K C 1.416 178.056 176.600 0.068 0.000 1.047 145 K CA 1.314 57.650 56.287 0.081 0.000 0.963 145 K CB -0.162 32.371 32.500 0.056 0.000 0.759 145 K HN 0.072 nan 8.250 nan 0.000 0.451 146 V N -1.521 118.437 119.914 0.074 0.000 3.331 146 V HA 0.388 4.507 4.120 -0.002 0.000 0.332 146 V C 0.348 176.482 176.094 0.067 0.000 1.341 146 V CA -0.004 62.328 62.300 0.054 0.000 1.218 146 V CB -0.522 31.320 31.823 0.032 0.000 1.152 146 V HN 0.400 nan 8.190 nan 0.000 0.445 147 G N 0.081 108.939 108.800 0.096 0.000 2.422 147 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.290 147 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.290 147 G C -0.123 174.844 174.900 0.111 0.000 1.059 147 G CA 0.698 45.862 45.100 0.107 0.000 1.242 147 G HN 1.554 nan 8.290 nan 0.000 0.520 148 S N -0.567 115.239 115.700 0.175 0.000 2.636 148 S HA 0.951 5.420 4.470 -0.002 0.000 0.266 148 S C -1.080 173.695 174.600 0.291 0.000 1.147 148 S CA 0.208 58.474 58.200 0.109 0.000 0.815 148 S CB 1.308 64.546 63.200 0.064 0.000 1.119 148 S HN 1.987 nan 8.310 nan 0.000 0.470 149 F N 0.279 120.307 119.950 0.129 0.000 2.765 149 F HA 0.610 5.136 4.527 -0.002 0.000 0.313 149 F C -1.964 173.824 175.800 -0.020 0.000 1.136 149 F CA -0.843 57.187 58.000 0.051 0.000 0.952 149 F CB 0.851 39.797 39.000 -0.091 0.000 1.268 149 F HN 0.464 nan 8.300 nan 0.000 0.441 150 D N 1.477 121.910 120.400 0.054 0.000 2.446 150 D HA 0.381 5.020 4.640 -0.002 0.000 0.251 150 D C 0.464 176.710 176.300 -0.091 0.000 1.137 150 D CA -0.089 53.958 54.000 0.077 0.000 0.890 150 D CB 1.592 42.575 40.800 0.305 0.000 1.071 150 D HN 0.983 nan 8.370 nan 0.000 0.528 151 G N 1.990 110.820 108.800 0.050 0.000 3.233 151 G HA2 0.247 4.206 3.960 -0.002 0.000 0.227 151 G HA3 0.247 4.206 3.960 -0.002 0.000 0.227 151 G C 0.852 175.711 174.900 -0.068 0.000 1.175 151 G CA 0.268 45.323 45.100 -0.075 0.000 0.781 151 G HN 0.483 nan 8.290 nan 0.000 0.542 152 G N 0.319 109.091 108.800 -0.047 0.000 3.199 152 G HA2 0.167 4.126 3.960 -0.002 0.000 0.184 152 G HA3 0.167 4.126 3.960 -0.002 0.000 0.184 152 G C 0.971 175.791 174.900 -0.132 0.000 1.974 152 G CA -0.064 44.941 45.100 -0.158 0.000 0.885 152 G HN 0.154 nan 8.290 nan 0.000 0.575 153 Y N 1.544 121.886 120.300 0.070 0.000 2.421 153 Y HA 0.050 4.599 4.550 -0.002 0.000 0.292 153 Y C 2.948 178.975 175.900 0.212 0.000 1.136 153 Y CA 0.659 58.829 58.100 0.116 0.000 1.255 153 Y CB -0.607 37.854 38.460 0.002 0.000 0.991 153 Y HN 0.308 nan 8.280 nan 0.000 0.552 154 G N -0.540 108.465 108.800 0.341 0.000 2.432 154 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 154 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 154 G C 1.684 176.877 174.900 0.490 0.000 1.135 154 G CA 1.124 46.511 45.100 0.479 0.000 0.767 154 G HN 0.478 nan 8.290 nan 0.000 0.550 155 A N 0.358 123.273 122.820 0.159 0.000 2.051 155 A HA 0.503 4.822 4.320 -0.002 0.000 0.218 155 A C 2.651 180.263 177.584 0.047 0.000 1.575 155 A CA 1.384 53.434 52.037 0.022 0.000 0.700 155 A CB -1.048 17.826 19.000 -0.210 0.000 1.245 155 A HN 0.442 nan 8.150 nan 0.000 0.536 156 G N -1.301 107.517 108.800 0.029 0.000 2.476 156 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 156 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 156 G C 1.567 176.531 174.900 0.107 0.000 1.164 156 G CA 1.599 46.725 45.100 0.045 0.000 0.768 156 G HN 0.498 nan 8.290 nan 0.000 0.560 157 Y N 0.677 121.022 120.300 0.075 0.000 2.242 157 Y HA 0.034 4.583 4.550 -0.002 0.000 0.291 157 Y C 2.467 178.388 175.900 0.035 0.000 1.137 157 Y CA 1.138 59.300 58.100 0.102 0.000 1.181 157 Y CB -0.293 38.303 38.460 0.226 0.000 0.989 157 Y HN 0.143 nan 8.280 nan 0.000 0.527 158 L N 0.636 121.890 121.223 0.052 0.000 2.046 158 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 158 L C 2.345 179.119 176.870 -0.160 0.000 1.077 158 L CA 2.221 57.029 54.840 -0.053 0.000 0.747 158 L CB -1.246 40.895 42.059 0.137 0.000 0.896 158 L HN 0.186 nan 8.230 nan 0.000 0.432 159 A N -0.565 122.151 122.820 -0.174 0.000 2.070 159 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 159 A C 2.255 179.699 177.584 -0.233 0.000 1.159 159 A CA 1.353 53.198 52.037 -0.320 0.000 0.656 159 A CB -0.565 18.000 19.000 -0.723 0.000 0.800 159 A HN 0.546 nan 8.150 nan 0.000 0.453 160 R N -0.964 119.411 120.500 -0.208 0.000 2.319 160 R HA 0.308 4.647 4.340 -0.002 0.000 0.204 160 R C 0.874 177.014 176.300 -0.266 0.000 0.954 160 R CA 0.358 56.352 56.100 -0.178 0.000 1.066 160 R CB -0.065 30.163 30.300 -0.120 0.000 0.991 160 R HN 0.571 nan 8.270 nan 0.000 0.486 161 I N -1.029 119.359 120.570 -0.303 0.000 3.366 161 I HA -0.072 4.097 4.170 -0.002 0.000 0.267 161 I C 1.716 177.721 176.117 -0.187 0.000 1.149 161 I CA 0.389 61.519 61.300 -0.283 0.000 1.436 161 I CB 0.488 38.276 38.000 -0.353 0.000 1.379 161 I HN -0.077 nan 8.210 nan 0.000 0.460 162 V N -1.294 118.514 119.914 -0.177 0.000 3.621 162 V HA 0.604 4.723 4.120 -0.002 0.000 0.285 162 V C 0.736 176.763 176.094 -0.112 0.000 1.346 162 V CA 0.214 62.428 62.300 -0.143 0.000 1.104 162 V CB -0.632 31.093 31.823 -0.163 0.000 0.913 162 V HN 0.486 nan 8.190 nan 0.000 0.432 163 G N -0.046 108.687 108.800 -0.111 0.000 2.690 163 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 163 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 163 G C 0.046 174.899 174.900 -0.079 0.000 1.277 163 G CA 0.141 45.208 45.100 -0.055 0.000 0.799 163 G HN 0.380 nan 8.290 nan 0.000 0.613 164 H N 0.871 119.921 119.070 -0.033 0.000 2.387 164 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 164 H C 2.591 177.893 175.328 -0.044 0.000 1.090 164 H CA 1.722 57.751 56.048 -0.032 0.000 1.332 164 H CB 0.222 29.973 29.762 -0.018 0.000 1.386 164 H HN 0.398 nan 8.280 nan 0.000 0.516 165 K N 0.950 121.390 120.400 0.067 0.000 2.026 165 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 165 K C 2.119 178.700 176.600 -0.032 0.000 1.048 165 K CA 0.666 56.965 56.287 0.021 0.000 0.929 165 K CB -0.057 32.455 32.500 0.021 0.000 0.713 165 K HN 0.135 nan 8.250 nan 0.000 0.439 166 K N 0.618 120.985 120.400 -0.056 0.000 2.097 166 K HA 0.008 4.327 4.320 -0.002 0.000 0.205 166 K C 2.090 178.610 176.600 -0.134 0.000 1.050 166 K CA 1.047 57.272 56.287 -0.102 0.000 0.938 166 K CB -0.204 32.217 32.500 -0.131 0.000 0.718 166 K HN 0.118 nan 8.250 nan 0.000 0.442 167 A N 1.214 123.960 122.820 -0.124 0.000 1.933 167 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 167 A C 2.182 179.733 177.584 -0.056 0.000 1.175 167 A CA 1.324 53.310 52.037 -0.085 0.000 0.628 167 A CB -0.320 18.605 19.000 -0.125 0.000 0.814 167 A HN 0.255 nan 8.150 nan 0.000 0.444 168 R N -0.666 119.729 120.500 -0.175 0.000 2.115 168 R HA -0.082 4.257 4.340 -0.002 0.000 0.226 168 R C 2.274 178.267 176.300 -0.513 0.000 1.100 168 R CA 1.227 57.031 56.100 -0.492 0.000 0.980 168 R CB -0.241 29.772 30.300 -0.478 0.000 0.875 168 R HN 0.797 nan 8.270 nan 0.000 0.445 169 E N 1.339 121.418 120.200 -0.200 0.000 2.031 169 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 169 E C 1.903 178.510 176.600 0.011 0.000 0.994 169 E CA 1.279 57.651 56.400 -0.047 0.000 0.800 169 E CB -0.053 29.651 29.700 0.008 0.000 0.752 169 E HN 0.272 nan 8.360 nan 0.000 0.447 170 I N -0.322 120.216 120.570 -0.054 0.000 2.194 170 I HA -0.281 3.888 4.170 -0.002 0.000 0.246 170 I C 2.009 178.065 176.117 -0.101 0.000 1.093 170 I CA 1.469 62.715 61.300 -0.090 0.000 1.355 170 I CB -0.327 37.502 38.000 -0.285 0.000 1.046 170 I HN 0.326 nan 8.210 nan 0.000 0.413 171 W N -0.671 120.609 121.300 -0.034 0.000 2.494 171 W HA -0.116 4.544 4.660 -0.001 0.000 0.286 171 W C 2.491 179.137 176.519 0.212 0.000 1.218 171 W CA 0.330 57.714 57.345 0.064 0.000 1.313 171 W CB -0.307 29.178 29.460 0.043 0.000 1.105 171 W HN 0.029 nan 8.180 nan 0.000 0.561 172 Y N -0.407 120.058 120.300 0.276 0.000 2.220 172 Y HA -0.076 4.473 4.550 -0.002 0.000 0.291 172 Y C 2.043 178.018 175.900 0.126 0.000 1.129 172 Y CA 0.680 58.886 58.100 0.177 0.000 1.161 172 Y CB -1.304 37.231 38.460 0.127 0.000 0.997 172 Y HN -0.103 nan 8.280 nan 0.000 0.522 173 L N -2.109 119.270 121.223 0.260 0.000 2.416 173 L HA 0.092 4.431 4.340 -0.002 0.000 0.216 173 L C 1.066 177.997 176.870 0.102 0.000 1.098 173 L CA 0.323 55.256 54.840 0.155 0.000 0.840 173 L CB -0.413 41.718 42.059 0.120 0.000 0.981 173 L HN 0.153 nan 8.230 nan 0.000 0.462 174 C N 0.824 120.182 119.300 0.097 0.000 4.350 174 C HA -0.205 4.254 4.460 -0.002 0.000 0.302 174 C C 1.347 176.331 174.990 -0.010 0.000 1.390 174 C CA 0.013 59.050 59.018 0.031 0.000 2.016 174 C CB -3.002 24.766 27.740 0.048 0.000 1.271 174 C HN 0.395 nan 8.230 nan 0.000 0.760 175 R N -0.045 120.440 120.500 -0.026 0.000 2.574 175 R HA 0.542 4.881 4.340 -0.002 0.000 0.266 175 R C 0.439 176.582 176.300 -0.261 0.000 1.157 175 R CA -0.174 55.824 56.100 -0.171 0.000 1.187 175 R CB 0.468 30.599 30.300 -0.283 0.000 1.179 175 R HN 0.552 nan 8.270 nan 0.000 0.600 176 Q N 0.259 119.841 119.800 -0.363 0.000 2.266 176 Q HA 0.354 4.693 4.340 -0.002 0.000 0.261 176 Q C -1.364 174.318 176.000 -0.531 0.000 0.985 176 Q CA -0.521 55.125 55.803 -0.262 0.000 0.873 176 Q CB 1.888 30.562 28.738 -0.105 0.000 1.306 176 Q HN 0.435 nan 8.270 nan 0.000 0.447 177 Y N -0.055 120.258 120.300 0.021 0.000 2.425 177 Y HA 0.273 4.823 4.550 -0.001 0.000 0.344 177 Y C 0.489 176.459 175.900 0.117 0.000 0.969 177 Y CA -0.853 57.275 58.100 0.047 0.000 1.052 177 Y CB 2.011 40.489 38.460 0.029 0.000 1.215 177 Y HN 0.603 nan 8.280 nan 0.000 0.451 178 T N -1.573 113.089 114.554 0.179 0.000 2.816 178 T HA 0.489 4.838 4.350 -0.002 0.000 0.282 178 T C 1.365 176.188 174.700 0.205 0.000 0.993 178 T CA -0.161 62.023 62.100 0.139 0.000 0.994 178 T CB 1.389 70.284 68.868 0.045 0.000 1.025 178 T HN 0.786 nan 8.240 nan 0.000 0.529 179 A N 0.461 123.392 122.820 0.185 0.000 1.892 179 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 179 A C 2.386 179.990 177.584 0.034 0.000 1.188 179 A CA 2.269 54.409 52.037 0.170 0.000 0.631 179 A CB -1.382 17.685 19.000 0.112 0.000 0.822 179 A HN 0.875 nan 8.150 nan 0.000 0.447 180 Q N -0.025 119.792 119.800 0.029 0.000 2.124 180 Q HA -0.179 4.161 4.340 -0.002 0.000 0.202 180 Q C 1.824 177.823 176.000 -0.002 0.000 0.977 180 Q CA 2.316 58.122 55.803 0.005 0.000 0.850 180 Q CB -0.403 28.341 28.738 0.011 0.000 0.901 180 Q HN 0.774 nan 8.270 nan 0.000 0.429 181 E N -0.655 119.563 120.200 0.029 0.000 2.072 181 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 181 E C 1.880 178.452 176.600 -0.046 0.000 0.985 181 E CA 0.886 57.311 56.400 0.042 0.000 0.801 181 E CB -0.227 29.573 29.700 0.167 0.000 0.750 181 E HN 0.484 nan 8.360 nan 0.000 0.452 182 A N 1.242 123.995 122.820 -0.113 0.000 1.883 182 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 182 A C 2.175 179.608 177.584 -0.251 0.000 1.186 182 A CA 1.173 53.015 52.037 -0.326 0.000 0.624 182 A CB -0.626 17.916 19.000 -0.764 0.000 0.822 182 A HN 0.233 nan 8.150 nan 0.000 0.444 183 L N 0.106 121.226 121.223 -0.171 0.000 1.989 183 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 183 L C 2.272 179.090 176.870 -0.086 0.000 1.071 183 L CA 2.530 57.301 54.840 -0.115 0.000 0.749 183 L CB -0.679 41.340 42.059 -0.067 0.000 0.890 183 L HN 0.532 nan 8.230 nan 0.000 0.431 184 E N -0.467 119.693 120.200 -0.066 0.000 2.118 184 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 184 E C 2.004 178.566 176.600 -0.065 0.000 0.992 184 E CA 1.831 58.202 56.400 -0.049 0.000 0.804 184 E CB -0.334 29.349 29.700 -0.029 0.000 0.741 184 E HN 0.707 nan 8.360 nan 0.000 0.458 185 M N -1.864 117.678 119.600 -0.097 0.000 2.563 185 M HA 0.277 4.756 4.480 -0.002 0.000 0.231 185 M C 1.078 177.305 176.300 -0.122 0.000 1.136 185 M CA 1.032 56.264 55.300 -0.113 0.000 1.026 185 M CB 0.407 32.912 32.600 -0.158 0.000 1.597 185 M HN 0.085 nan 8.290 nan 0.000 0.495 186 G N 1.773 110.505 108.800 -0.114 0.000 2.143 186 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.248 186 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.248 186 G C 0.342 175.156 174.900 -0.143 0.000 0.991 186 G CA 0.425 45.460 45.100 -0.110 0.000 0.689 186 G HN 0.514 nan 8.290 nan 0.000 0.522 187 L N 0.236 121.348 121.223 -0.184 0.000 2.179 187 L HA 0.469 4.808 4.340 -0.002 0.000 0.208 187 L C 1.502 178.266 176.870 -0.177 0.000 1.096 187 L CA 1.976 56.694 54.840 -0.203 0.000 0.779 187 L CB 0.196 42.093 42.059 -0.269 0.000 0.922 187 L HN 0.873 nan 8.230 nan 0.000 0.443 188 V N -4.007 115.777 119.914 -0.217 0.000 2.914 188 V HA 0.487 4.606 4.120 -0.002 0.000 0.314 188 V C 0.612 176.637 176.094 -0.116 0.000 1.084 188 V CA -0.774 61.419 62.300 -0.178 0.000 0.963 188 V CB 1.509 33.169 31.823 -0.272 0.000 1.025 188 V HN 0.129 nan 8.190 nan 0.000 0.432 189 N N 1.256 119.897 118.700 -0.099 0.000 2.376 189 N HA 0.110 4.849 4.740 -0.002 0.000 0.177 189 N C 0.237 175.730 175.510 -0.028 0.000 1.024 189 N CA 0.582 53.616 53.050 -0.026 0.000 0.893 189 N CB 0.540 39.042 38.487 0.025 0.000 0.980 189 N HN 0.744 nan 8.380 nan 0.000 0.439 190 K N 0.291 120.601 120.400 -0.150 0.000 2.610 190 K HA 0.319 4.638 4.320 -0.002 0.000 0.278 190 K C -2.018 174.511 176.600 -0.120 0.000 0.964 190 K CA -0.371 55.851 56.287 -0.109 0.000 0.859 190 K CB 2.130 34.535 32.500 -0.159 0.000 1.434 190 K HN -0.317 nan 8.250 nan 0.000 0.410 191 V N 3.021 122.901 119.914 -0.057 0.000 2.656 191 V HA 0.644 4.763 4.120 -0.002 0.000 0.307 191 V C -0.551 175.528 176.094 -0.025 0.000 1.051 191 V CA -0.680 61.596 62.300 -0.041 0.000 0.893 191 V CB 1.560 33.372 31.823 -0.018 0.000 0.999 191 V HN 0.608 nan 8.190 nan 0.000 0.426 192 V N 2.541 122.438 119.914 -0.029 0.000 3.159 192 V HA 0.764 4.883 4.120 -0.002 0.000 0.308 192 V C -3.042 173.045 176.094 -0.012 0.000 1.190 192 V CA -2.934 59.358 62.300 -0.012 0.000 1.037 192 V CB 2.164 33.980 31.823 -0.012 0.000 1.060 192 V HN 0.622 nan 8.190 nan 0.000 0.437 193 P HA 0.184 nan 4.420 nan 0.000 0.269 193 P C 0.751 178.046 177.300 -0.008 0.000 1.209 193 P CA -0.111 62.986 63.100 -0.005 0.000 0.776 193 P CB 0.607 32.308 31.700 0.002 0.000 0.876 194 L N 3.941 125.156 121.223 -0.013 0.000 2.089 194 L HA -0.237 4.102 4.340 -0.002 0.000 0.213 194 L C 1.832 178.701 176.870 -0.002 0.000 1.079 194 L CA 2.213 57.045 54.840 -0.014 0.000 0.758 194 L CB -1.140 40.908 42.059 -0.019 0.000 0.891 194 L HN 0.435 nan 8.230 nan 0.000 0.433 195 E N -1.185 119.016 120.200 0.002 0.000 2.418 195 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 195 E C 1.594 178.204 176.600 0.017 0.000 1.026 195 E CA 1.243 57.649 56.400 0.010 0.000 0.862 195 E CB -0.390 29.316 29.700 0.009 0.000 0.799 195 E HN 0.729 nan 8.360 nan 0.000 0.518 196 Q N -0.298 119.512 119.800 0.016 0.000 2.217 196 Q HA 0.203 4.542 4.340 -0.002 0.000 0.217 196 Q C 1.399 177.414 176.000 0.024 0.000 0.844 196 Q CA -0.135 55.683 55.803 0.025 0.000 0.957 196 Q CB 0.216 28.969 28.738 0.026 0.000 1.127 196 Q HN 0.219 nan 8.270 nan 0.000 0.503 197 L N 1.996 123.226 121.223 0.012 0.000 1.951 197 L HA -0.270 4.069 4.340 -0.002 0.000 0.222 197 L C 2.223 179.106 176.870 0.023 0.000 1.078 197 L CA 2.239 57.079 54.840 0.000 0.000 0.778 197 L CB -0.384 41.673 42.059 -0.003 0.000 0.893 197 L HN 0.229 nan 8.230 nan 0.000 0.436 198 E N -1.082 119.151 120.200 0.055 0.000 2.204 198 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 198 E C 2.090 178.766 176.600 0.128 0.000 0.990 198 E CA 1.162 57.627 56.400 0.107 0.000 0.821 198 E CB -0.103 29.684 29.700 0.144 0.000 0.750 198 E HN 0.695 nan 8.360 nan 0.000 0.477 199 E N 0.414 120.671 120.200 0.094 0.000 2.051 199 E HA -0.268 4.082 4.350 -0.002 0.000 0.192 199 E C 1.954 178.622 176.600 0.114 0.000 0.991 199 E CA 1.469 57.926 56.400 0.095 0.000 0.799 199 E CB -0.003 29.738 29.700 0.069 0.000 0.748 199 E HN 0.107 nan 8.360 nan 0.000 0.449 200 E N -0.062 120.192 120.200 0.090 0.000 2.047 200 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 200 E C 1.980 178.651 176.600 0.118 0.000 0.987 200 E CA 2.064 58.532 56.400 0.114 0.000 0.799 200 E CB -0.381 29.335 29.700 0.026 0.000 0.752 200 E HN 0.215 nan 8.360 nan 0.000 0.449 201 T N -0.055 114.515 114.554 0.028 0.000 2.720 201 T HA -0.146 4.204 4.350 -0.002 0.000 0.268 201 T C 1.865 176.683 174.700 0.196 0.000 1.037 201 T CA 1.484 63.608 62.100 0.039 0.000 1.144 201 T CB -0.374 68.517 68.868 0.038 0.000 0.864 201 T HN 0.015 nan 8.240 nan 0.000 0.444 202 V N 1.460 121.504 119.914 0.217 0.000 2.515 202 V HA -0.135 3.985 4.120 -0.002 0.000 0.250 202 V C 2.493 178.719 176.094 0.220 0.000 1.058 202 V CA 1.508 63.952 62.300 0.240 0.000 1.064 202 V CB -0.525 31.436 31.823 0.229 0.000 0.675 202 V HN 0.460 nan 8.190 nan 0.000 0.461 203 K N -1.048 119.494 120.400 0.236 0.000 2.026 203 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 203 K C 1.999 178.765 176.600 0.277 0.000 1.048 203 K CA 2.101 58.527 56.287 0.232 0.000 0.929 203 K CB -0.254 32.401 32.500 0.258 0.000 0.713 203 K HN 0.468 nan 8.250 nan 0.000 0.439 204 W N 0.650 121.986 121.300 0.059 0.000 2.358 204 W HA -0.031 4.628 4.660 -0.001 0.000 0.303 204 W C 2.439 178.992 176.519 0.056 0.000 1.208 204 W CA 1.337 58.714 57.345 0.053 0.000 1.274 204 W CB -0.813 28.680 29.460 0.055 0.000 1.138 204 W HN 0.249 nan 8.180 nan 0.000 0.515 205 A N -0.031 122.974 122.820 0.308 0.000 1.908 205 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 205 A C 1.902 179.559 177.584 0.123 0.000 1.181 205 A CA 1.977 54.136 52.037 0.203 0.000 0.627 205 A CB -0.853 18.268 19.000 0.201 0.000 0.818 205 A HN 0.449 nan 8.150 nan 0.000 0.445 206 Q N -0.669 119.192 119.800 0.102 0.000 2.119 206 Q HA -0.183 4.156 4.340 -0.002 0.000 0.201 206 Q C 1.960 177.976 176.000 0.025 0.000 0.972 206 Q CA 1.473 57.300 55.803 0.041 0.000 0.847 206 Q CB -0.203 28.556 28.738 0.035 0.000 0.903 206 Q HN 0.759 nan 8.270 nan 0.000 0.433 207 E N 0.581 120.796 120.200 0.025 0.000 2.110 207 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 207 E C 1.927 178.523 176.600 -0.006 0.000 0.988 207 E CA 0.835 57.223 56.400 -0.020 0.000 0.804 207 E CB -0.041 29.604 29.700 -0.091 0.000 0.745 207 E HN 0.390 nan 8.360 nan 0.000 0.458 208 I N 0.846 121.433 120.570 0.028 0.000 2.353 208 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 208 I C 2.088 178.226 176.117 0.034 0.000 1.119 208 I CA 0.783 62.108 61.300 0.041 0.000 1.417 208 I CB -0.118 37.931 38.000 0.082 0.000 1.078 208 I HN 0.115 nan 8.210 nan 0.000 0.421 209 L N 0.553 121.793 121.223 0.028 0.000 2.549 209 L HA -0.134 4.205 4.340 -0.002 0.000 0.230 209 L C 1.796 178.667 176.870 0.003 0.000 1.162 209 L CA 0.713 55.560 54.840 0.012 0.000 0.834 209 L CB -0.406 41.648 42.059 -0.008 0.000 0.947 209 L HN 0.278 nan 8.230 nan 0.000 0.452 210 E N -0.378 119.823 120.200 0.002 0.000 2.474 210 E HA 0.102 4.451 4.350 -0.002 0.000 0.195 210 E C 0.307 176.909 176.600 0.003 0.000 1.039 210 E CA 0.212 56.611 56.400 -0.002 0.000 0.881 210 E CB 0.417 30.112 29.700 -0.009 0.000 0.970 210 E HN 0.304 nan 8.360 nan 0.000 0.486 211 K N 0.801 121.208 120.400 0.011 0.000 2.132 211 K HA 0.233 4.552 4.320 -0.002 0.000 0.241 211 K C 0.282 176.897 176.600 0.026 0.000 1.000 211 K CA -0.608 55.690 56.287 0.018 0.000 0.911 211 K CB 1.043 33.557 32.500 0.024 0.000 1.093 211 K HN -0.138 nan 8.250 nan 0.000 0.460 212 S N 1.699 117.418 115.700 0.031 0.000 2.509 212 S HA 0.076 4.545 4.470 -0.002 0.000 0.287 212 S C -1.704 172.928 174.600 0.053 0.000 1.248 212 S CA -1.017 57.208 58.200 0.040 0.000 1.089 212 S CB 0.174 63.400 63.200 0.044 0.000 0.900 212 S HN 0.194 nan 8.310 nan 0.000 0.496 213 P HA -0.040 nan 4.420 nan 0.000 0.218 213 P C 1.328 178.661 177.300 0.055 0.000 1.149 213 P CA 1.058 64.186 63.100 0.047 0.000 0.817 213 P CB 0.024 31.746 31.700 0.035 0.000 0.785 214 T N -0.912 113.688 114.554 0.077 0.000 2.857 214 T HA -0.026 4.323 4.350 -0.002 0.000 0.266 214 T C 1.875 176.715 174.700 0.234 0.000 1.048 214 T CA 1.337 63.510 62.100 0.122 0.000 1.139 214 T CB -0.745 68.221 68.868 0.163 0.000 0.874 214 T HN 0.030 nan 8.240 nan 0.000 0.455 215 A N 1.279 124.206 122.820 0.179 0.000 2.015 215 A HA 0.024 4.343 4.320 -0.002 0.000 0.219 215 A C 2.131 179.814 177.584 0.164 0.000 1.163 215 A CA 0.875 53.017 52.037 0.175 0.000 0.646 215 A CB -0.477 18.578 19.000 0.091 0.000 0.806 215 A HN 0.375 nan 8.150 nan 0.000 0.448 216 I N 0.444 121.087 120.570 0.122 0.000 2.333 216 I HA -0.175 3.994 4.170 -0.002 0.000 0.246 216 I C 2.659 178.837 176.117 0.102 0.000 1.106 216 I CA 1.677 63.043 61.300 0.111 0.000 1.411 216 I CB -1.155 36.897 38.000 0.085 0.000 1.082 216 I HN 0.567 nan 8.210 nan 0.000 0.420 217 R N 0.276 120.804 120.500 0.047 0.000 2.115 217 R HA -0.134 4.205 4.340 -0.002 0.000 0.230 217 R C 2.211 178.476 176.300 -0.059 0.000 1.111 217 R CA 1.365 57.442 56.100 -0.039 0.000 0.976 217 R CB -0.928 29.285 30.300 -0.144 0.000 0.870 217 R HN 0.080 nan 8.270 nan 0.000 0.445 218 F N 1.522 121.482 119.950 0.016 0.000 2.186 218 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 218 F C 2.150 177.941 175.800 -0.015 0.000 1.090 218 F CA 1.046 59.042 58.000 -0.007 0.000 1.307 218 F CB -0.219 38.767 39.000 -0.023 0.000 1.019 218 F HN -0.099 nan 8.300 nan 0.000 0.489 219 L N -0.308 121.030 121.223 0.191 0.000 2.056 219 L HA -0.208 4.132 4.340 -0.002 0.000 0.207 219 L C 2.455 179.435 176.870 0.183 0.000 1.078 219 L CA 1.365 56.257 54.840 0.086 0.000 0.749 219 L CB -0.577 41.558 42.059 0.127 0.000 0.901 219 L HN 0.042 nan 8.230 nan 0.000 0.433 220 K N 0.373 120.914 120.400 0.235 0.000 2.057 220 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 220 K C 2.117 178.827 176.600 0.183 0.000 1.049 220 K CA 1.383 57.826 56.287 0.261 0.000 0.931 220 K CB -0.094 32.486 32.500 0.133 0.000 0.714 220 K HN 0.262 nan 8.250 nan 0.000 0.440 221 A N 0.950 123.827 122.820 0.095 0.000 1.898 221 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 221 A C 2.337 179.964 177.584 0.072 0.000 1.181 221 A CA 1.754 53.825 52.037 0.057 0.000 0.620 221 A CB -0.850 18.158 19.000 0.014 0.000 0.819 221 A HN 0.479 nan 8.150 nan 0.000 0.442 222 A N -1.279 121.570 122.820 0.048 0.000 1.933 222 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 222 A C 1.904 179.469 177.584 -0.031 0.000 1.175 222 A CA 1.547 53.563 52.037 -0.035 0.000 0.628 222 A CB -0.706 18.209 19.000 -0.143 0.000 0.814 222 A HN 0.446 nan 8.150 nan 0.000 0.444 223 F N 0.575 120.558 119.950 0.055 0.000 2.186 223 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 223 F C 2.169 178.009 175.800 0.066 0.000 1.090 223 F CA 1.345 59.384 58.000 0.066 0.000 1.307 223 F CB -0.358 38.684 39.000 0.071 0.000 1.019 223 F HN 0.211 nan 8.300 nan 0.000 0.489 224 N N 0.058 118.889 118.700 0.219 0.000 2.270 224 N HA -0.060 4.679 4.740 -0.002 0.000 0.181 224 N C 1.995 177.568 175.510 0.105 0.000 1.016 224 N CA 1.164 54.284 53.050 0.117 0.000 0.870 224 N CB -0.628 37.884 38.487 0.042 0.000 0.979 224 N HN 0.211 nan 8.380 nan 0.000 0.431 225 A N 0.638 123.509 122.820 0.086 0.000 2.015 225 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 225 A C 1.896 179.524 177.584 0.073 0.000 1.163 225 A CA 1.569 53.643 52.037 0.062 0.000 0.646 225 A CB -0.574 18.448 19.000 0.037 0.000 0.806 225 A HN 0.276 nan 8.150 nan 0.000 0.448 226 D N 0.161 120.623 120.400 0.102 0.000 2.182 226 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 226 D C 1.884 178.257 176.300 0.121 0.000 0.986 226 D CA 2.050 56.117 54.000 0.112 0.000 0.847 226 D CB 0.050 40.950 40.800 0.168 0.000 0.942 226 D HN 0.494 nan 8.370 nan 0.000 0.467 227 S N -2.349 113.437 115.700 0.143 0.000 2.649 227 S HA 0.148 4.617 4.470 -0.002 0.000 0.246 227 S C 0.463 175.131 174.600 0.114 0.000 1.057 227 S CA -0.554 57.732 58.200 0.145 0.000 1.051 227 S CB 0.315 63.648 63.200 0.222 0.000 1.018 227 S HN -0.030 nan 8.310 nan 0.000 0.569 228 D N 2.320 122.781 120.400 0.102 0.000 2.463 228 D HA 0.446 5.085 4.640 -0.002 0.000 0.224 228 D C 1.464 177.793 176.300 0.047 0.000 1.174 228 D CA 0.640 54.688 54.000 0.079 0.000 0.829 228 D CB 0.296 41.156 40.800 0.100 0.000 0.993 228 D HN 0.489 nan 8.370 nan 0.000 0.497 229 G N 1.115 109.939 108.800 0.040 0.000 2.661 229 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.327 229 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.327 229 G C 1.047 175.959 174.900 0.020 0.000 1.320 229 G CA 0.281 45.396 45.100 0.025 0.000 0.997 229 G HN 0.304 nan 8.290 nan 0.000 0.543 230 L N 1.368 122.598 121.223 0.012 0.000 2.127 230 L HA 0.109 4.448 4.340 -0.002 0.000 0.211 230 L C 3.453 180.328 176.870 0.009 0.000 1.089 230 L CA 2.873 57.717 54.840 0.008 0.000 0.757 230 L CB -1.264 40.797 42.059 0.003 0.000 0.899 230 L HN 0.867 nan 8.230 nan 0.000 0.434 231 A N -0.850 121.979 122.820 0.014 0.000 1.933 231 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 231 A C 2.392 179.988 177.584 0.019 0.000 1.175 231 A CA 1.617 53.664 52.037 0.017 0.000 0.628 231 A CB -1.134 17.882 19.000 0.026 0.000 0.814 231 A HN 0.435 nan 8.150 nan 0.000 0.444 232 G N -0.385 108.432 108.800 0.028 0.000 2.430 232 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.216 232 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.216 232 G C 1.462 176.374 174.900 0.021 0.000 1.146 232 G CA 0.872 45.991 45.100 0.030 0.000 0.793 232 G HN 0.461 nan 8.290 nan 0.000 0.537 233 I N 0.343 120.922 120.570 0.016 0.000 2.493 233 I HA -0.155 4.014 4.170 -0.002 0.000 0.254 233 I C 2.771 178.890 176.117 0.003 0.000 1.160 233 I CA 0.869 62.175 61.300 0.010 0.000 1.445 233 I CB -0.103 37.899 38.000 0.004 0.000 1.086 233 I HN 0.234 nan 8.210 nan 0.000 0.433 234 Q N 0.991 120.792 119.800 0.000 0.000 2.170 234 Q HA -0.269 4.070 4.340 -0.002 0.000 0.203 234 Q C 2.159 178.152 176.000 -0.012 0.000 0.976 234 Q CA 1.615 57.414 55.803 -0.006 0.000 0.858 234 Q CB 0.027 28.762 28.738 -0.005 0.000 0.907 234 Q HN 0.571 nan 8.270 nan 0.000 0.433 235 Q N -0.185 119.609 119.800 -0.011 0.000 2.049 235 Q HA -0.144 4.195 4.340 -0.002 0.000 0.198 235 Q C 2.195 178.179 176.000 -0.027 0.000 0.971 235 Q CA 1.030 56.818 55.803 -0.025 0.000 0.833 235 Q CB 0.020 28.746 28.738 -0.020 0.000 0.896 235 Q HN 0.366 nan 8.270 nan 0.000 0.434 236 L N 0.511 121.739 121.223 0.007 0.000 2.056 236 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 236 L C 2.116 179.028 176.870 0.071 0.000 1.078 236 L CA 2.190 57.063 54.840 0.055 0.000 0.749 236 L CB -0.750 41.349 42.059 0.068 0.000 0.901 236 L HN 0.204 nan 8.230 nan 0.000 0.433 237 A N -0.734 122.102 122.820 0.026 0.000 1.929 237 A HA 0.029 4.348 4.320 -0.002 0.000 0.216 237 A C 2.310 179.887 177.584 -0.012 0.000 1.176 237 A CA 1.238 53.279 52.037 0.007 0.000 0.628 237 A CB -1.452 17.538 19.000 -0.016 0.000 0.816 237 A HN 0.513 nan 8.150 nan 0.000 0.444 238 G N 0.061 108.845 108.800 -0.027 0.000 2.433 238 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.216 238 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.216 238 G C 1.126 175.980 174.900 -0.076 0.000 1.186 238 G CA 1.270 46.341 45.100 -0.048 0.000 0.779 238 G HN 0.437 nan 8.290 nan 0.000 0.543 239 D N 0.883 121.209 120.400 -0.122 0.000 2.149 239 D HA -0.040 4.599 4.640 -0.002 0.000 0.198 239 D C 2.778 179.025 176.300 -0.088 0.000 0.990 239 D CA 1.253 55.087 54.000 -0.278 0.000 0.839 239 D CB -0.420 39.960 40.800 -0.700 0.000 0.948 239 D HN 0.309 nan 8.370 nan 0.000 0.460 240 A N -0.034 122.879 122.820 0.156 0.000 1.902 240 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 240 A C 2.336 179.946 177.584 0.044 0.000 1.181 240 A CA 2.020 54.206 52.037 0.248 0.000 0.623 240 A CB -0.878 18.203 19.000 0.135 0.000 0.818 240 A HN 0.220 nan 8.150 nan 0.000 0.443 241 T N 0.077 114.585 114.554 -0.076 0.000 2.746 241 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 241 T C 1.796 176.255 174.700 -0.401 0.000 1.039 241 T CA 1.489 63.438 62.100 -0.253 0.000 1.142 241 T CB -0.331 68.375 68.868 -0.270 0.000 0.866 241 T HN 0.248 nan 8.240 nan 0.000 0.444 242 L N 0.705 121.819 121.223 -0.182 0.000 1.994 242 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 242 L C 2.219 179.098 176.870 0.015 0.000 1.071 242 L CA 1.435 56.239 54.840 -0.060 0.000 0.745 242 L CB -0.803 41.236 42.059 -0.034 0.000 0.892 242 L HN 0.176 nan 8.230 nan 0.000 0.431 243 L N -1.744 119.521 121.223 0.069 0.000 2.131 243 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 243 L C 2.235 179.192 176.870 0.145 0.000 1.092 243 L CA 1.525 56.451 54.840 0.144 0.000 0.759 243 L CB -0.783 41.444 42.059 0.279 0.000 0.903 243 L HN 0.301 nan 8.230 nan 0.000 0.435 244 F N -0.962 118.933 119.950 -0.091 0.000 2.134 244 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 244 F C 2.057 177.844 175.800 -0.023 0.000 1.097 244 F CA 1.355 59.287 58.000 -0.114 0.000 1.264 244 F CB -0.719 38.158 39.000 -0.205 0.000 1.001 244 F HN 0.138 nan 8.300 nan 0.000 0.479 245 Y N 0.345 120.596 120.300 -0.082 0.000 2.465 245 Y HA -0.167 4.382 4.550 -0.002 0.000 0.289 245 Y C 2.637 178.437 175.900 -0.166 0.000 1.150 245 Y CA 1.318 59.302 58.100 -0.193 0.000 1.293 245 Y CB -1.805 36.610 38.460 -0.075 0.000 0.977 245 Y HN 0.040 nan 8.280 nan 0.000 0.556 246 T N -0.789 113.792 114.554 0.046 0.000 2.896 246 T HA -0.064 4.285 4.350 -0.002 0.000 0.263 246 T C 1.099 175.776 174.700 -0.038 0.000 1.050 246 T CA 1.125 63.236 62.100 0.019 0.000 1.140 246 T CB -0.406 68.490 68.868 0.047 0.000 0.877 246 T HN 0.459 nan 8.240 nan 0.000 0.457 247 T N 0.696 115.195 114.554 -0.092 0.000 2.856 247 T HA 0.129 4.478 4.350 -0.002 0.000 0.306 247 T C 1.126 175.704 174.700 -0.203 0.000 1.062 247 T CA -0.501 61.524 62.100 -0.125 0.000 1.083 247 T CB 0.861 69.662 68.868 -0.112 0.000 0.984 247 T HN -0.045 nan 8.240 nan 0.000 0.542 248 E N 0.570 120.666 120.200 -0.174 0.000 2.072 248 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 248 E C 2.001 178.277 176.600 -0.540 0.000 0.985 248 E CA 1.235 57.533 56.400 -0.169 0.000 0.801 248 E CB -0.393 29.367 29.700 0.100 0.000 0.750 248 E HN 0.955 nan 8.360 nan 0.000 0.452 249 E N 0.646 120.223 120.200 -1.038 0.000 2.086 249 E HA -0.245 4.104 4.350 -0.002 0.000 0.200 249 E C 1.938 178.249 176.600 -0.483 0.000 1.012 249 E CA 1.409 57.050 56.400 -1.266 0.000 0.812 249 E CB -0.032 29.264 29.700 -0.674 0.000 0.743 249 E HN 0.188 nan 8.360 nan 0.000 0.453 250 A N 0.636 123.075 122.820 -0.635 0.000 1.902 250 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 250 A C 2.049 179.495 177.584 -0.230 0.000 1.181 250 A CA 1.755 53.395 52.037 -0.662 0.000 0.623 250 A CB -0.348 17.992 19.000 -1.101 0.000 0.818 250 A HN 0.090 nan 8.150 nan 0.000 0.443 251 K N -0.125 120.161 120.400 -0.191 0.000 2.063 251 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 251 K C 1.997 178.612 176.600 0.025 0.000 1.048 251 K CA 1.689 57.938 56.287 -0.063 0.000 0.928 251 K CB -0.215 32.264 32.500 -0.035 0.000 0.713 251 K HN 0.562 nan 8.250 nan 0.000 0.442 252 E N -0.110 120.135 120.200 0.076 0.000 2.130 252 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 252 E C 1.879 178.556 176.600 0.128 0.000 0.998 252 E CA 1.924 58.416 56.400 0.153 0.000 0.806 252 E CB -0.732 29.157 29.700 0.314 0.000 0.738 252 E HN 0.304 nan 8.360 nan 0.000 0.459 253 G N 0.559 109.509 108.800 0.251 0.000 2.514 253 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 253 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 253 G C 1.693 176.699 174.900 0.176 0.000 1.198 253 G CA 1.187 46.466 45.100 0.298 0.000 0.780 253 G HN 0.410 nan 8.290 nan 0.000 0.565 254 M N -0.625 119.040 119.600 0.109 0.000 2.419 254 M HA 0.210 4.689 4.480 -0.002 0.000 0.264 254 M C 2.497 178.882 176.300 0.142 0.000 1.082 254 M CA 0.759 56.129 55.300 0.118 0.000 1.119 254 M CB 0.143 32.758 32.600 0.025 0.000 1.398 254 M HN 0.162 nan 8.290 nan 0.000 0.453 255 R N 0.385 120.942 120.500 0.094 0.000 2.062 255 R HA 0.031 4.370 4.340 -0.002 0.000 0.231 255 R C 2.081 178.423 176.300 0.070 0.000 1.136 255 R CA 2.008 58.149 56.100 0.068 0.000 0.948 255 R CB -0.836 29.497 30.300 0.054 0.000 0.845 255 R HN 0.460 nan 8.270 nan 0.000 0.430 256 A N -0.412 122.452 122.820 0.074 0.000 1.902 256 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 256 A C 2.116 179.759 177.584 0.098 0.000 1.181 256 A CA 1.446 53.514 52.037 0.052 0.000 0.623 256 A CB -0.855 18.152 19.000 0.011 0.000 0.818 256 A HN 0.440 nan 8.150 nan 0.000 0.443 257 F N 0.655 120.610 119.950 0.008 0.000 2.095 257 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 257 F C 2.047 177.849 175.800 0.004 0.000 1.104 257 F CA 2.254 60.262 58.000 0.014 0.000 1.232 257 F CB -0.219 38.796 39.000 0.024 0.000 0.987 257 F HN 0.108 nan 8.300 nan 0.000 0.475 258 K N 0.344 120.750 120.400 0.010 0.000 2.097 258 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 258 K C 1.703 178.238 176.600 -0.107 0.000 1.050 258 K CA 1.465 57.699 56.287 -0.089 0.000 0.938 258 K CB -0.258 32.246 32.500 0.008 0.000 0.718 258 K HN 0.319 nan 8.250 nan 0.000 0.442 259 E N 0.744 120.910 120.200 -0.057 0.000 2.512 259 E HA -0.025 4.324 4.350 -0.002 0.000 0.195 259 E C -0.586 175.970 176.600 -0.073 0.000 1.083 259 E CA 0.075 56.443 56.400 -0.052 0.000 0.873 259 E CB 0.056 29.741 29.700 -0.024 0.000 0.897 259 E HN 0.130 nan 8.360 nan 0.000 0.514 260 K N 0.733 121.058 120.400 -0.124 0.000 3.071 260 K HA -0.260 4.059 4.320 -0.002 0.000 0.262 260 K C -0.108 176.454 176.600 -0.064 0.000 0.977 260 K CA 0.781 56.991 56.287 -0.128 0.000 0.721 260 K CB -1.528 30.900 32.500 -0.119 0.000 1.293 260 K HN 0.326 nan 8.250 nan 0.000 0.475 261 R N -0.291 120.187 120.500 -0.037 0.000 2.905 261 R HA 0.426 4.765 4.340 -0.002 0.000 0.260 261 R C -0.888 175.412 176.300 0.000 0.000 1.086 261 R CA -1.419 54.669 56.100 -0.019 0.000 0.978 261 R CB 1.008 31.293 30.300 -0.025 0.000 1.215 261 R HN 0.066 nan 8.270 nan 0.000 0.480 262 K N 1.500 121.896 120.400 -0.007 0.000 2.276 262 K HA 0.337 4.656 4.320 -0.002 0.000 0.283 262 K C -2.135 174.424 176.600 -0.069 0.000 1.044 262 K CA -1.533 54.750 56.287 -0.008 0.000 0.944 262 K CB 0.946 33.445 32.500 -0.002 0.000 1.012 262 K HN 0.399 nan 8.250 nan 0.000 0.472 263 P HA 0.021 nan 4.420 nan 0.000 0.272 263 P C -1.151 175.874 177.300 -0.459 0.000 1.230 263 P CA -0.128 62.761 63.100 -0.351 0.000 0.788 263 P CB 0.695 32.062 31.700 -0.555 0.000 0.949 264 D N 0.775 120.907 120.400 -0.446 0.000 2.464 264 D HA 0.271 4.910 4.640 -0.002 0.000 0.243 264 D C -0.175 176.009 176.300 -0.194 0.000 1.104 264 D CA -0.497 53.344 54.000 -0.266 0.000 0.883 264 D CB -0.108 40.611 40.800 -0.135 0.000 1.050 264 D HN 0.023 nan 8.370 nan 0.000 0.524 265 F N 1.479 121.552 119.950 0.205 0.000 2.698 265 F HA 0.085 4.611 4.527 -0.002 0.000 0.295 265 F C 2.575 178.523 175.800 0.247 0.000 1.124 265 F CA -0.047 58.164 58.000 0.352 0.000 1.426 265 F CB -0.397 38.764 39.000 0.268 0.000 1.120 265 F HN 0.379 nan 8.300 nan 0.000 0.583 266 S N 0.181 116.026 115.700 0.241 0.000 2.420 266 S HA -0.297 4.172 4.470 -0.002 0.000 0.237 266 S C 2.163 176.785 174.600 0.037 0.000 1.023 266 S CA 1.629 59.909 58.200 0.133 0.000 0.991 266 S CB -0.414 62.828 63.200 0.069 0.000 0.792 266 S HN 0.577 nan 8.310 nan 0.000 0.488 267 Q N -1.187 118.553 119.800 -0.100 0.000 2.234 267 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 267 Q C -0.330 175.401 176.000 -0.448 0.000 0.980 267 Q CA 0.931 56.522 55.803 -0.354 0.000 0.869 267 Q CB -0.019 28.353 28.738 -0.610 0.000 0.912 267 Q HN 0.563 nan 8.270 nan 0.000 0.436 268 F N 0.863 120.889 119.950 0.126 0.000 2.410 268 F HA 0.490 5.016 4.527 -0.001 0.000 0.324 268 F C -1.732 174.137 175.800 0.115 0.000 1.093 268 F CA -2.484 55.592 58.000 0.127 0.000 1.028 268 F CB 0.312 39.415 39.000 0.171 0.000 1.309 268 F HN 0.038 nan 8.300 nan 0.000 0.499 269 P HA 0.527 nan 4.420 nan 0.000 0.287 269 P C -1.167 176.254 177.300 0.202 0.000 1.290 269 P CA -0.691 62.538 63.100 0.215 0.000 0.889 269 P CB 2.297 34.116 31.700 0.198 0.000 1.190 270 R N -0.247 120.364 120.500 0.184 0.000 2.893 270 R HA 0.715 5.054 4.340 -0.002 0.000 0.223 270 R C -0.923 175.554 176.300 0.296 0.000 1.433 270 R CA -0.680 55.523 56.100 0.173 0.000 1.063 270 R CB 0.761 31.128 30.300 0.112 0.000 1.758 270 R HN 0.454 nan 8.270 nan 0.000 0.524 271 F N 2.128 122.080 119.950 0.004 0.000 3.588 271 F HA 0.228 4.755 4.527 -0.002 0.000 0.396 271 F C -1.850 173.942 175.800 -0.013 0.000 1.213 271 F CA -1.127 56.871 58.000 -0.003 0.000 1.387 271 F CB 0.645 39.640 39.000 -0.008 0.000 2.059 271 F HN 0.487 nan 8.300 nan 0.000 0.754 272 P HA 0.000 nan 4.420 nan 0.000 0.216 272 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 272 P CB 0.000 31.612 31.700 -0.147 0.000 0.726