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 3ak2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 V N 3.562 123.484 119.914 0.014 0.000 2.547 2 V HA 0.676 4.802 4.120 0.010 0.000 0.299 2 V C -0.075 176.029 176.094 0.017 0.000 1.040 2 V CA -0.107 62.197 62.300 0.005 0.000 0.913 2 V CB 2.180 34.001 31.823 -0.003 0.000 0.992 2 V HN 0.924 nan 8.190 nan 0.000 0.449 3 S N 5.577 121.271 115.700 -0.009 0.000 2.560 3 S HA 0.236 4.713 4.470 0.010 0.000 0.284 3 S C -0.059 174.506 174.600 -0.057 0.000 1.327 3 S CA -0.401 57.785 58.200 -0.022 0.000 1.055 3 S CB -0.162 62.969 63.200 -0.114 0.000 0.868 3 S HN 0.787 nan 8.310 nan 0.000 0.506 4 F N 3.188 123.120 119.950 -0.029 0.000 2.595 4 F HA 0.336 4.870 4.527 0.012 0.000 0.359 4 F C 0.455 176.213 175.800 -0.071 0.000 1.147 4 F CA -0.613 57.357 58.000 -0.049 0.000 1.341 4 F CB 0.133 39.103 39.000 -0.050 0.000 1.104 4 F HN 0.411 nan 8.300 nan 0.000 0.603 5 K N 3.331 123.719 120.400 -0.019 0.000 2.379 5 K HA 0.181 4.507 4.320 0.010 0.000 0.284 5 K C -0.060 176.465 176.600 -0.125 0.000 1.044 5 K CA -0.385 55.831 56.287 -0.118 0.000 0.974 5 K CB 0.492 32.959 32.500 -0.056 0.000 0.962 5 K HN 0.582 nan 8.250 nan 0.000 0.474 6 R N 2.129 122.504 120.500 -0.209 0.000 2.594 6 R HA 0.112 4.458 4.340 0.010 0.000 0.272 6 R C -0.624 175.598 176.300 -0.131 0.000 1.074 6 R CA 0.064 56.107 56.100 -0.096 0.000 1.105 6 R CB 0.186 30.433 30.300 -0.089 0.000 1.008 6 R HN 0.404 nan 8.270 nan 0.000 0.472 7 Y N 0.754 121.179 120.300 0.209 0.000 2.336 7 Y HA 0.180 4.735 4.550 0.009 0.000 0.331 7 Y C 0.562 176.450 175.900 -0.020 0.000 1.211 7 Y CA 0.250 58.411 58.100 0.102 0.000 1.346 7 Y CB 0.814 39.273 38.460 -0.001 0.000 1.271 7 Y HN 0.406 nan 8.280 nan 0.000 0.538 8 E N 1.618 121.898 120.200 0.134 0.000 2.288 8 E HA 0.331 4.688 4.350 0.010 0.000 0.268 8 E C -1.668 174.929 176.600 -0.005 0.000 0.885 8 E CA -1.297 55.126 56.400 0.038 0.000 0.767 8 E CB 2.361 32.101 29.700 0.066 0.000 1.220 8 E HN 0.358 nan 8.360 nan 0.000 0.427 9 L N 4.585 125.750 121.223 -0.097 0.000 2.369 9 L HA 0.253 4.599 4.340 0.010 0.000 0.279 9 L C -2.243 174.610 176.870 -0.029 0.000 1.108 9 L CA -1.222 53.502 54.840 -0.192 0.000 0.852 9 L CB 0.106 41.988 42.059 -0.296 0.000 1.169 9 L HN 0.327 nan 8.230 nan 0.000 0.452 10 P HA 0.304 nan 4.420 nan 0.000 0.280 10 P C -2.767 174.623 177.300 0.151 0.000 1.244 10 P CA -1.446 61.741 63.100 0.145 0.000 0.784 10 P CB 0.242 32.090 31.700 0.246 0.000 0.913 11 P HA 0.128 nan 4.420 nan 0.000 0.272 11 P C 0.161 177.281 177.300 -0.299 0.000 1.223 11 P CA -0.103 62.934 63.100 -0.106 0.000 0.784 11 P CB 0.774 32.401 31.700 -0.120 0.000 0.923 12 L N 3.531 124.346 121.223 -0.681 0.000 2.461 12 L HA 0.053 4.399 4.340 0.010 0.000 0.272 12 L C -1.008 175.449 176.870 -0.688 0.000 1.197 12 L CA -1.272 53.049 54.840 -0.866 0.000 0.836 12 L CB -0.133 41.254 42.059 -1.121 0.000 1.105 12 L HN 0.318 nan 8.230 nan 0.000 0.477 13 P HA 0.020 nan 4.420 nan 0.000 0.245 13 P C -1.301 175.758 177.300 -0.401 0.000 1.212 13 P CA 0.698 63.487 63.100 -0.517 0.000 0.774 13 P CB 0.110 31.607 31.700 -0.338 0.000 0.999 14 Y N -3.887 116.315 120.300 -0.165 0.000 2.725 14 Y HA 0.437 4.993 4.550 0.010 0.000 0.333 14 Y C -0.356 175.408 175.900 -0.226 0.000 1.242 14 Y CA -2.261 55.752 58.100 -0.145 0.000 1.059 14 Y CB -0.221 38.187 38.460 -0.087 0.000 1.306 14 Y HN -0.384 nan 8.280 nan 0.000 0.454 15 N N 0.017 118.761 118.700 0.074 0.000 2.416 15 N HA 0.047 4.793 4.740 0.010 0.000 0.246 15 N C -0.022 175.512 175.510 0.040 0.000 1.260 15 N CA -0.140 52.889 53.050 -0.035 0.000 0.897 15 N CB 0.385 38.885 38.487 0.022 0.000 1.110 15 N HN 0.619 nan 8.380 nan 0.000 0.439 16 Y N 0.345 120.678 120.300 0.055 0.000 2.256 16 Y HA -0.184 4.372 4.550 0.010 0.000 0.288 16 Y C 1.929 177.881 175.900 0.087 0.000 1.155 16 Y CA 1.050 59.187 58.100 0.063 0.000 1.203 16 Y CB -0.302 38.176 38.460 0.030 0.000 0.980 16 Y HN 0.636 nan 8.280 nan 0.000 0.530 17 N N -0.179 118.647 118.700 0.209 0.000 2.270 17 N HA 0.121 4.867 4.740 0.010 0.000 0.198 17 N C 1.265 176.822 175.510 0.077 0.000 1.117 17 N CA 0.725 53.854 53.050 0.133 0.000 0.845 17 N CB -0.381 38.167 38.487 0.102 0.000 0.980 17 N HN 0.178 nan 8.380 nan 0.000 0.486 18 A N 0.453 123.307 122.820 0.058 0.000 2.119 18 A HA 0.138 4.464 4.320 0.010 0.000 0.217 18 A C 1.859 179.393 177.584 -0.083 0.000 1.153 18 A CA 0.471 52.496 52.037 -0.020 0.000 0.692 18 A CB -0.371 18.613 19.000 -0.027 0.000 0.799 18 A HN 0.326 nan 8.150 nan 0.000 0.458 19 L N -0.236 120.953 121.223 -0.058 0.000 2.628 19 L HA 0.143 4.489 4.340 0.010 0.000 0.229 19 L C 0.122 177.061 176.870 0.115 0.000 1.137 19 L CA -0.252 54.583 54.840 -0.008 0.000 0.909 19 L CB -0.168 41.882 42.059 -0.015 0.000 1.137 19 L HN 0.358 nan 8.230 nan 0.000 0.470 20 E N 2.029 122.266 120.200 0.062 0.000 2.398 20 E HA 0.017 4.373 4.350 0.010 0.000 0.263 20 E C -1.363 175.178 176.600 -0.100 0.000 1.046 20 E CA -1.273 55.132 56.400 0.007 0.000 0.908 20 E CB 0.738 30.440 29.700 0.005 0.000 0.963 20 E HN -0.001 nan 8.360 nan 0.000 0.431 21 P HA -0.071 nan 4.420 nan 0.000 0.249 21 P C 0.279 177.446 177.300 -0.221 0.000 1.229 21 P CA 0.862 63.785 63.100 -0.295 0.000 0.788 21 P CB 0.138 31.614 31.700 -0.374 0.000 1.072 22 Y N 0.642 121.031 120.300 0.147 0.000 2.263 22 Y HA 0.095 4.652 4.550 0.010 0.000 0.292 22 Y C 1.577 177.701 175.900 0.374 0.000 1.130 22 Y CA 0.497 58.746 58.100 0.248 0.000 1.179 22 Y CB -0.127 38.439 38.460 0.176 0.000 0.998 22 Y HN -0.179 nan 8.280 nan 0.000 0.532 23 I N 1.476 122.300 120.570 0.423 0.000 2.468 23 I HA 0.232 4.408 4.170 0.010 0.000 0.285 23 I C -0.509 175.777 176.117 0.281 0.000 1.039 23 I CA -1.145 60.416 61.300 0.436 0.000 1.074 23 I CB 1.723 40.031 38.000 0.514 0.000 1.228 23 I HN -0.028 nan 8.210 nan 0.000 0.436 24 I N 1.741 122.447 120.570 0.226 0.000 2.836 24 I HA 0.167 4.343 4.170 0.010 0.000 0.285 24 I C 1.283 177.503 176.117 0.172 0.000 1.174 24 I CA -0.121 61.267 61.300 0.146 0.000 1.405 24 I CB 0.807 38.858 38.000 0.086 0.000 1.385 24 I HN 0.806 nan 8.210 nan 0.000 0.594 25 E N 2.664 122.944 120.200 0.133 0.000 2.097 25 E HA -0.302 4.054 4.350 0.010 0.000 0.196 25 E C 1.821 178.488 176.600 0.112 0.000 1.000 25 E CA 2.052 58.538 56.400 0.143 0.000 0.804 25 E CB 0.025 29.788 29.700 0.106 0.000 0.740 25 E HN 0.886 nan 8.360 nan 0.000 0.454 26 E N 0.193 120.442 120.200 0.082 0.000 2.077 26 E HA -0.198 4.159 4.350 0.010 0.000 0.193 26 E C 2.191 178.857 176.600 0.110 0.000 0.989 26 E CA 1.244 57.678 56.400 0.056 0.000 0.800 26 E CB -0.092 29.636 29.700 0.047 0.000 0.746 26 E HN 0.377 nan 8.360 nan 0.000 0.452 27 I N 0.552 121.227 120.570 0.175 0.000 2.142 27 I HA -0.311 3.865 4.170 0.010 0.000 0.240 27 I C 2.504 178.839 176.117 0.363 0.000 1.078 27 I CA 0.846 62.299 61.300 0.255 0.000 1.343 27 I CB -0.268 37.903 38.000 0.285 0.000 1.046 27 I HN 0.255 nan 8.210 nan 0.000 0.405 28 M N 0.388 120.211 119.600 0.372 0.000 2.108 28 M HA -0.251 4.236 4.480 0.010 0.000 0.261 28 M C 2.266 178.777 176.300 0.351 0.000 1.066 28 M CA 1.749 57.309 55.300 0.433 0.000 1.107 28 M CB -1.264 31.584 32.600 0.414 0.000 1.356 28 M HN 0.197 nan 8.290 nan 0.000 0.406 29 K N 0.513 120.982 120.400 0.116 0.000 2.002 29 K HA -0.106 4.220 4.320 0.010 0.000 0.209 29 K C 2.071 178.680 176.600 0.015 0.000 1.048 29 K CA 1.123 57.275 56.287 -0.224 0.000 0.930 29 K CB -0.109 32.088 32.500 -0.505 0.000 0.714 29 K HN 0.233 nan 8.250 nan 0.000 0.438 30 L N -0.294 120.981 121.223 0.087 0.000 2.046 30 L HA -0.225 4.121 4.340 0.010 0.000 0.208 30 L C 2.645 179.688 176.870 0.288 0.000 1.077 30 L CA 1.658 56.569 54.840 0.119 0.000 0.747 30 L CB -0.598 41.541 42.059 0.133 0.000 0.896 30 L HN 0.440 nan 8.230 nan 0.000 0.432 31 H N -1.524 117.747 119.070 0.335 0.000 2.321 31 H HA -0.218 4.344 4.556 0.010 0.000 0.300 31 H C 2.443 178.082 175.328 0.519 0.000 1.087 31 H CA 1.625 57.977 56.048 0.506 0.000 1.319 31 H CB 0.235 30.416 29.762 0.697 0.000 1.379 31 H HN 0.351 nan 8.280 nan 0.000 0.501 32 H N -0.046 119.219 119.070 0.325 0.000 2.317 32 H HA -0.063 4.499 4.556 0.011 0.000 0.304 32 H C 1.926 177.310 175.328 0.093 0.000 1.067 32 H CA 1.151 57.263 56.048 0.106 0.000 1.352 32 H CB 0.492 30.099 29.762 -0.259 0.000 1.398 32 H HN 0.433 nan 8.280 nan 0.000 0.510 33 Q N 0.229 120.073 119.800 0.073 0.000 2.187 33 Q HA -0.040 4.306 4.340 0.010 0.000 0.199 33 Q C 1.990 177.916 176.000 -0.124 0.000 0.957 33 Q CA 0.708 56.483 55.803 -0.046 0.000 0.857 33 Q CB 0.316 29.058 28.738 0.007 0.000 0.929 33 Q HN 0.401 nan 8.270 nan 0.000 0.453 34 K N -0.449 119.869 120.400 -0.136 0.000 2.157 34 K HA 0.076 4.403 4.320 0.010 0.000 0.207 34 K C 2.010 178.377 176.600 -0.387 0.000 1.030 34 K CA 0.659 56.775 56.287 -0.285 0.000 0.965 34 K CB -0.544 31.721 32.500 -0.392 0.000 0.877 34 K HN 0.262 nan 8.250 nan 0.000 0.460 35 H N 0.306 119.238 119.070 -0.230 0.000 2.276 35 H HA -0.079 4.483 4.556 0.010 0.000 0.301 35 H C 2.255 177.162 175.328 -0.701 0.000 1.073 35 H CA 1.647 57.401 56.048 -0.490 0.000 1.311 35 H CB -0.377 29.113 29.762 -0.453 0.000 1.379 35 H HN 0.440 nan 8.280 nan 0.000 0.494 36 H N 0.561 119.444 119.070 -0.312 0.000 2.353 36 H HA -0.149 4.413 4.556 0.010 0.000 0.300 36 H C 2.350 177.517 175.328 -0.268 0.000 1.090 36 H CA 0.995 56.889 56.048 -0.256 0.000 1.327 36 H CB 0.293 30.097 29.762 0.070 0.000 1.383 36 H HN 0.152 nan 8.280 nan 0.000 0.508 37 N N -0.301 118.280 118.700 -0.200 0.000 2.149 37 N HA -0.134 4.612 4.740 0.010 0.000 0.188 37 N C 1.750 177.144 175.510 -0.193 0.000 1.019 37 N CA 1.959 54.872 53.050 -0.228 0.000 0.857 37 N CB -0.356 38.000 38.487 -0.219 0.000 0.997 37 N HN 0.265 nan 8.380 nan 0.000 0.426 38 T N -0.396 113.983 114.554 -0.291 0.000 2.746 38 T HA -0.117 4.239 4.350 0.010 0.000 0.267 38 T C 1.202 175.820 174.700 -0.136 0.000 1.039 38 T CA 1.302 63.251 62.100 -0.253 0.000 1.142 38 T CB -0.402 68.262 68.868 -0.339 0.000 0.866 38 T HN 0.287 nan 8.240 nan 0.000 0.444 39 Y N 1.001 121.297 120.300 -0.006 0.000 2.242 39 Y HA -0.018 4.539 4.550 0.010 0.000 0.291 39 Y C 2.563 178.430 175.900 -0.055 0.000 1.137 39 Y CA -0.447 57.632 58.100 -0.035 0.000 1.181 39 Y CB -1.399 36.969 38.460 -0.153 0.000 0.989 39 Y HN 0.013 nan 8.280 nan 0.000 0.527 40 V N 0.508 120.442 119.914 0.032 0.000 2.255 40 V HA -0.324 3.802 4.120 0.010 0.000 0.247 40 V C 2.236 178.346 176.094 0.028 0.000 1.051 40 V CA 2.108 64.341 62.300 -0.111 0.000 1.018 40 V CB -0.619 31.067 31.823 -0.227 0.000 0.641 40 V HN 0.358 nan 8.190 nan 0.000 0.445 41 K N 0.154 120.569 120.400 0.025 0.000 2.057 41 K HA -0.114 4.213 4.320 0.010 0.000 0.207 41 K C 2.255 178.926 176.600 0.119 0.000 1.049 41 K CA 1.468 57.795 56.287 0.066 0.000 0.931 41 K CB -0.660 31.855 32.500 0.024 0.000 0.714 41 K HN 0.567 nan 8.250 nan 0.000 0.440 42 G N 1.073 109.953 108.800 0.133 0.000 2.408 42 G HA2 -0.240 3.726 3.960 0.010 0.000 0.217 42 G HA3 -0.240 3.726 3.960 0.010 0.000 0.217 42 G C 1.610 176.631 174.900 0.203 0.000 1.150 42 G CA 0.902 46.110 45.100 0.181 0.000 0.776 42 G HN 0.349 nan 8.290 nan 0.000 0.542 43 A N 1.280 124.217 122.820 0.194 0.000 1.898 43 A HA -0.061 4.265 4.320 0.010 0.000 0.216 43 A C 2.289 180.100 177.584 0.379 0.000 1.181 43 A CA 1.790 53.981 52.037 0.257 0.000 0.620 43 A CB -0.413 18.636 19.000 0.082 0.000 0.819 43 A HN 0.328 nan 8.150 nan 0.000 0.442 44 N N 0.593 119.513 118.700 0.367 0.000 2.120 44 N HA -0.100 4.646 4.740 0.010 0.000 0.188 44 N C 1.876 177.522 175.510 0.227 0.000 1.024 44 N CA 1.552 54.823 53.050 0.369 0.000 0.852 44 N CB -0.601 38.125 38.487 0.398 0.000 1.003 44 N HN 0.462 nan 8.380 nan 0.000 0.424 45 A N 0.976 123.911 122.820 0.191 0.000 1.933 45 A HA 0.013 4.340 4.320 0.010 0.000 0.218 45 A C 2.367 180.012 177.584 0.100 0.000 1.175 45 A CA 1.909 54.032 52.037 0.143 0.000 0.628 45 A CB -0.778 18.298 19.000 0.127 0.000 0.814 45 A HN 0.318 nan 8.150 nan 0.000 0.444 46 A N -0.225 122.667 122.820 0.119 0.000 1.877 46 A HA -0.034 4.293 4.320 0.010 0.000 0.216 46 A C 2.151 179.710 177.584 -0.041 0.000 1.186 46 A CA 1.476 53.570 52.037 0.096 0.000 0.620 46 A CB -0.599 18.537 19.000 0.226 0.000 0.822 46 A HN 0.469 nan 8.150 nan 0.000 0.443 47 L N -0.831 120.279 121.223 -0.188 0.000 2.141 47 L HA -0.181 4.166 4.340 0.010 0.000 0.209 47 L C 2.617 179.209 176.870 -0.463 0.000 1.094 47 L CA 1.632 56.120 54.840 -0.587 0.000 0.763 47 L CB -0.482 40.779 42.059 -1.331 0.000 0.908 47 L HN 0.608 nan 8.230 nan 0.000 0.437 48 E N 0.790 120.890 120.200 -0.166 0.000 2.077 48 E HA -0.251 4.105 4.350 0.010 0.000 0.193 48 E C 2.094 178.741 176.600 0.079 0.000 0.989 48 E CA 1.297 57.783 56.400 0.144 0.000 0.800 48 E CB 0.170 30.002 29.700 0.219 0.000 0.746 48 E HN 0.411 nan 8.360 nan 0.000 0.452 49 K N 0.172 120.593 120.400 0.036 0.000 2.057 49 K HA -0.099 4.227 4.320 0.010 0.000 0.206 49 K C 2.187 178.810 176.600 0.039 0.000 1.050 49 K CA 1.350 57.662 56.287 0.042 0.000 0.935 49 K CB -0.102 32.417 32.500 0.032 0.000 0.715 49 K HN 0.203 nan 8.250 nan 0.000 0.439 50 I N 1.136 121.694 120.570 -0.020 0.000 2.226 50 I HA -0.291 3.885 4.170 0.010 0.000 0.245 50 I C 2.602 178.753 176.117 0.057 0.000 1.100 50 I CA 1.299 62.587 61.300 -0.020 0.000 1.374 50 I CB -0.224 37.702 38.000 -0.122 0.000 1.057 50 I HN 0.285 nan 8.210 nan 0.000 0.413 51 E N 1.522 121.752 120.200 0.051 0.000 2.058 51 E HA -0.264 4.093 4.350 0.010 0.000 0.194 51 E C 2.151 178.808 176.600 0.094 0.000 0.997 51 E CA 1.435 57.895 56.400 0.099 0.000 0.801 51 E CB 0.080 29.885 29.700 0.176 0.000 0.746 51 E HN 0.378 nan 8.360 nan 0.000 0.450 52 K N -0.767 119.692 120.400 0.098 0.000 2.147 52 K HA -0.205 4.121 4.320 0.010 0.000 0.205 52 K C 2.201 178.850 176.600 0.083 0.000 1.049 52 K CA 1.456 57.791 56.287 0.081 0.000 0.936 52 K CB -0.295 32.253 32.500 0.079 0.000 0.722 52 K HN 0.293 nan 8.250 nan 0.000 0.446 53 H N 1.065 120.143 119.070 0.013 0.000 2.321 53 H HA -0.028 4.530 4.556 0.003 0.000 0.300 53 H C 1.844 177.175 175.328 0.005 0.000 1.087 53 H CA 1.510 57.562 56.048 0.006 0.000 1.319 53 H CB -0.095 29.666 29.762 -0.001 0.000 1.379 53 H HN 0.015 nan 8.280 nan 0.000 0.501 54 L N 0.155 121.409 121.223 0.053 0.000 2.131 54 L HA -0.119 4.227 4.340 0.010 0.000 0.210 54 L C 1.900 178.747 176.870 -0.039 0.000 1.092 54 L CA 1.313 56.150 54.840 -0.005 0.000 0.759 54 L CB -0.185 41.905 42.059 0.051 0.000 0.903 54 L HN 0.267 nan 8.230 nan 0.000 0.435 55 K N -0.002 120.388 120.400 -0.016 0.000 2.458 55 K HA 0.149 4.475 4.320 0.010 0.000 0.194 55 K C 1.146 177.724 176.600 -0.037 0.000 1.024 55 K CA 0.579 56.856 56.287 -0.015 0.000 1.108 55 K CB 0.328 32.834 32.500 0.011 0.000 0.846 55 K HN 0.356 nan 8.250 nan 0.000 0.518 56 G N 2.157 110.909 108.800 -0.080 0.000 2.168 56 G HA2 -0.312 3.655 3.960 0.010 0.000 0.257 56 G HA3 -0.312 3.655 3.960 0.010 0.000 0.257 56 G C 0.522 175.394 174.900 -0.047 0.000 0.997 56 G CA 0.686 45.732 45.100 -0.090 0.000 0.708 56 G HN 0.480 nan 8.290 nan 0.000 0.520 57 E N -0.659 119.528 120.200 -0.020 0.000 2.170 57 E HA 0.256 4.612 4.350 0.010 0.000 0.191 57 E C 1.555 178.164 176.600 0.014 0.000 0.981 57 E CA 1.092 57.494 56.400 0.003 0.000 0.830 57 E CB 0.207 29.918 29.700 0.018 0.000 0.775 57 E HN 0.898 nan 8.360 nan 0.000 0.470 58 I N -2.723 117.863 120.570 0.027 0.000 3.074 58 I HA 0.374 4.551 4.170 0.010 0.000 0.310 58 I C -1.208 174.963 176.117 0.089 0.000 1.153 58 I CA -1.176 60.157 61.300 0.055 0.000 0.993 58 I CB 2.055 40.099 38.000 0.074 0.000 1.237 58 I HN -0.314 nan 8.210 nan 0.000 0.443 59 Q N 4.248 124.118 119.800 0.116 0.000 2.381 59 Q HA 0.535 4.881 4.340 0.010 0.000 0.263 59 Q C -0.671 175.441 176.000 0.186 0.000 1.030 59 Q CA -0.667 55.259 55.803 0.205 0.000 0.772 59 Q CB 2.428 31.232 28.738 0.110 0.000 1.232 59 Q HN 0.671 nan 8.270 nan 0.000 0.476 60 I N -1.607 119.095 120.570 0.220 0.000 2.713 60 I HA 0.387 4.563 4.170 0.010 0.000 0.300 60 I C 0.121 176.208 176.117 -0.049 0.000 1.009 60 I CA -0.738 60.568 61.300 0.011 0.000 1.305 60 I CB 1.011 38.955 38.000 -0.093 0.000 1.430 60 I HN 0.324 nan 8.210 nan 0.000 0.546 61 D N 4.066 124.445 120.400 -0.034 0.000 2.359 61 D HA 0.119 4.765 4.640 0.010 0.000 0.250 61 D C 0.974 177.232 176.300 -0.070 0.000 1.264 61 D CA -0.139 53.840 54.000 -0.036 0.000 0.911 61 D CB 1.359 42.153 40.800 -0.010 0.000 1.056 61 D HN 0.485 nan 8.370 nan 0.000 0.499 62 V N 5.325 125.174 119.914 -0.108 0.000 2.332 62 V HA -0.242 3.884 4.120 0.010 0.000 0.248 62 V C 2.634 178.694 176.094 -0.057 0.000 1.055 62 V CA 2.022 64.245 62.300 -0.129 0.000 1.038 62 V CB -0.545 31.195 31.823 -0.138 0.000 0.651 62 V HN 0.590 nan 8.190 nan 0.000 0.450 63 R N 0.345 120.828 120.500 -0.029 0.000 2.083 63 R HA -0.190 4.156 4.340 0.010 0.000 0.237 63 R C 2.294 178.602 176.300 0.014 0.000 1.137 63 R CA 1.894 57.994 56.100 -0.001 0.000 0.951 63 R CB -0.521 29.781 30.300 0.002 0.000 0.851 63 R HN 0.466 nan 8.270 nan 0.000 0.434 64 A N 0.220 123.045 122.820 0.007 0.000 1.877 64 A HA -0.101 4.225 4.320 0.010 0.000 0.216 64 A C 2.288 179.895 177.584 0.039 0.000 1.186 64 A CA 1.707 53.756 52.037 0.021 0.000 0.620 64 A CB -0.567 18.440 19.000 0.013 0.000 0.822 64 A HN 0.249 nan 8.150 nan 0.000 0.443 65 V N -0.227 119.701 119.914 0.022 0.000 2.427 65 V HA -0.267 3.859 4.120 0.010 0.000 0.248 65 V C 2.588 178.736 176.094 0.089 0.000 1.051 65 V CA 2.093 64.417 62.300 0.041 0.000 1.048 65 V CB -0.704 31.113 31.823 -0.009 0.000 0.666 65 V HN 0.556 nan 8.190 nan 0.000 0.456 66 M N -0.881 118.760 119.600 0.068 0.000 2.229 66 M HA -0.122 4.364 4.480 0.010 0.000 0.264 66 M C 2.420 178.832 176.300 0.187 0.000 1.063 66 M CA 1.601 56.979 55.300 0.130 0.000 1.114 66 M CB -0.378 32.260 32.600 0.064 0.000 1.387 66 M HN 0.172 nan 8.290 nan 0.000 0.420 67 R N 0.434 121.012 120.500 0.129 0.000 2.081 67 R HA -0.147 4.200 4.340 0.010 0.000 0.235 67 R C 1.703 178.110 176.300 0.178 0.000 1.131 67 R CA 1.500 57.680 56.100 0.132 0.000 0.960 67 R CB -0.341 30.008 30.300 0.081 0.000 0.856 67 R HN 0.338 nan 8.270 nan 0.000 0.436 68 D N 0.041 120.545 120.400 0.173 0.000 2.097 68 D HA -0.194 4.452 4.640 0.010 0.000 0.195 68 D C 1.552 178.012 176.300 0.267 0.000 0.989 68 D CA 1.086 55.213 54.000 0.211 0.000 0.827 68 D CB -0.332 40.569 40.800 0.169 0.000 0.966 68 D HN 0.130 nan 8.370 nan 0.000 0.456 69 F N 1.275 121.297 119.950 0.121 0.000 2.102 69 F HA -0.250 4.285 4.527 0.012 0.000 0.298 69 F C 2.570 178.459 175.800 0.148 0.000 1.105 69 F CA 1.824 59.892 58.000 0.113 0.000 1.239 69 F CB -0.264 38.762 39.000 0.045 0.000 0.991 69 F HN -0.114 nan 8.300 nan 0.000 0.474 70 S N 0.115 115.853 115.700 0.063 0.000 2.359 70 S HA -0.319 4.158 4.470 0.010 0.000 0.223 70 S C 2.081 176.687 174.600 0.011 0.000 1.039 70 S CA 1.802 59.994 58.200 -0.014 0.000 1.042 70 S CB -1.113 62.165 63.200 0.130 0.000 0.915 70 S HN 0.529 nan 8.310 nan 0.000 0.439 71 F N 2.819 122.775 119.950 0.010 0.000 2.102 71 F HA -0.046 4.487 4.527 0.009 0.000 0.298 71 F C 2.249 178.064 175.800 0.025 0.000 1.105 71 F CA 2.044 60.087 58.000 0.072 0.000 1.239 71 F CB -0.595 38.483 39.000 0.130 0.000 0.991 71 F HN 0.280 nan 8.300 nan 0.000 0.474 72 N N -0.750 117.973 118.700 0.039 0.000 2.171 72 N HA -0.213 4.533 4.740 0.010 0.000 0.184 72 N C 1.878 177.231 175.510 -0.262 0.000 1.021 72 N CA 1.396 54.405 53.050 -0.068 0.000 0.854 72 N CB -0.864 37.732 38.487 0.181 0.000 0.994 72 N HN 0.444 nan 8.380 nan 0.000 0.426 73 Y N 2.112 122.097 120.300 -0.524 0.000 2.128 73 Y HA -0.204 4.353 4.550 0.013 0.000 0.284 73 Y C 2.418 178.015 175.900 -0.505 0.000 1.154 73 Y CA 1.886 59.585 58.100 -0.668 0.000 1.149 73 Y CB -0.375 37.391 38.460 -1.156 0.000 0.976 73 Y HN 0.055 nan 8.280 nan 0.000 0.505 74 A N 0.224 122.832 122.820 -0.352 0.000 1.877 74 A HA -0.126 4.200 4.320 0.010 0.000 0.216 74 A C 2.492 179.643 177.584 -0.721 0.000 1.186 74 A CA 1.795 53.587 52.037 -0.409 0.000 0.620 74 A CB -1.784 17.094 19.000 -0.204 0.000 0.822 74 A HN 0.618 nan 8.150 nan 0.000 0.443 75 G N -1.056 107.138 108.800 -1.010 0.000 2.446 75 G HA2 -0.354 3.613 3.960 0.010 0.000 0.217 75 G HA3 -0.354 3.613 3.960 0.010 0.000 0.217 75 G C 1.542 175.986 174.900 -0.760 0.000 1.168 75 G CA 1.636 45.732 45.100 -1.674 0.000 0.771 75 G HN 0.737 nan 8.290 nan 0.000 0.551 76 H N 0.553 119.267 119.070 -0.594 0.000 2.293 76 H HA 0.048 4.610 4.556 0.010 0.000 0.300 76 H C 2.349 177.434 175.328 -0.405 0.000 1.082 76 H CA 1.637 57.491 56.048 -0.324 0.000 1.308 76 H CB -0.467 29.093 29.762 -0.336 0.000 1.375 76 H HN 0.290 nan 8.280 nan 0.000 0.495 77 I N -0.561 119.515 120.570 -0.824 0.000 2.315 77 I HA -0.240 3.937 4.170 0.010 0.000 0.248 77 I C 1.626 177.375 176.117 -0.614 0.000 1.117 77 I CA 0.958 61.798 61.300 -0.767 0.000 1.404 77 I CB -0.034 37.518 38.000 -0.748 0.000 1.071 77 I HN 0.272 nan 8.210 nan 0.000 0.419 78 M N -0.282 118.865 119.600 -0.756 0.000 2.117 78 M HA -0.221 4.266 4.480 0.010 0.000 0.262 78 M C 2.232 177.994 176.300 -0.896 0.000 1.065 78 M CA 1.886 56.562 55.300 -1.039 0.000 1.114 78 M CB -1.792 29.753 32.600 -1.758 0.000 1.361 78 M HN 0.321 nan 8.290 nan 0.000 0.408 79 H N -0.372 118.257 119.070 -0.734 0.000 2.389 79 H HA -0.034 4.528 4.556 0.010 0.000 0.299 79 H C 2.094 177.050 175.328 -0.621 0.000 1.081 79 H CA 1.926 57.530 56.048 -0.740 0.000 1.345 79 H CB -0.463 28.686 29.762 -1.021 0.000 1.393 79 H HN 0.310 nan 8.280 nan 0.000 0.520 80 T N 0.388 114.818 114.554 -0.207 0.000 2.759 80 T HA -0.123 4.233 4.350 0.010 0.000 0.269 80 T C 2.023 176.710 174.700 -0.023 0.000 1.042 80 T CA 1.380 63.510 62.100 0.049 0.000 1.140 80 T CB -0.184 68.628 68.868 -0.093 0.000 0.864 80 T HN 0.279 nan 8.240 nan 0.000 0.455 81 I N -0.106 120.376 120.570 -0.147 0.000 2.406 81 I HA -0.019 4.157 4.170 0.010 0.000 0.249 81 I C 2.066 178.181 176.117 -0.002 0.000 1.122 81 I CA 0.737 61.992 61.300 -0.076 0.000 1.431 81 I CB -0.348 37.578 38.000 -0.123 0.000 1.087 81 I HN 0.121 nan 8.210 nan 0.000 0.424 82 F N 1.461 121.250 119.950 -0.270 0.000 2.095 82 F HA -0.238 4.296 4.527 0.011 0.000 0.298 82 F C 2.044 177.837 175.800 -0.011 0.000 1.104 82 F CA 1.445 59.331 58.000 -0.190 0.000 1.232 82 F CB -0.643 38.120 39.000 -0.394 0.000 0.987 82 F HN 0.030 nan 8.300 nan 0.000 0.475 83 W N 1.435 122.793 121.300 0.096 0.000 2.353 83 W HA -0.136 4.530 4.660 0.011 0.000 0.319 83 W C -0.214 176.316 176.519 0.019 0.000 1.207 83 W CA 0.944 58.292 57.345 0.005 0.000 1.291 83 W CB -2.328 27.149 29.460 0.028 0.000 1.159 83 W HN 0.014 nan 8.180 nan 0.000 0.478 84 P HA -0.112 nan 4.420 nan 0.000 0.233 84 P C 0.356 177.699 177.300 0.071 0.000 1.167 84 P CA 1.400 64.579 63.100 0.131 0.000 0.770 84 P CB -0.318 31.433 31.700 0.085 0.000 0.837 85 N N -0.919 117.802 118.700 0.035 0.000 2.519 85 N HA -0.007 4.739 4.740 0.010 0.000 0.186 85 N C 0.813 176.234 175.510 -0.148 0.000 1.062 85 N CA 0.437 53.464 53.050 -0.038 0.000 0.910 85 N CB -0.167 38.348 38.487 0.047 0.000 0.958 85 N HN 0.249 nan 8.380 nan 0.000 0.445 86 M N -0.167 119.387 119.600 -0.076 0.000 2.664 86 M HA 0.610 5.096 4.480 0.010 0.000 0.314 86 M C -0.957 175.306 176.300 -0.062 0.000 1.200 86 M CA -0.684 54.516 55.300 -0.168 0.000 0.916 86 M CB 2.492 34.982 32.600 -0.183 0.000 1.717 86 M HN -0.188 nan 8.290 nan 0.000 0.470 87 A N 1.345 124.031 122.820 -0.222 0.000 2.594 87 A HA 0.827 5.153 4.320 0.010 0.000 0.295 87 A C -2.957 174.474 177.584 -0.255 0.000 1.071 87 A CA -1.523 50.406 52.037 -0.181 0.000 0.685 87 A CB 1.167 20.124 19.000 -0.071 0.000 1.285 87 A HN 0.430 nan 8.150 nan 0.000 0.405 88 P HA 0.214 nan 4.420 nan 0.000 0.264 88 P C -2.497 174.764 177.300 -0.065 0.000 1.183 88 P CA -0.249 62.767 63.100 -0.140 0.000 0.763 88 P CB -0.360 31.295 31.700 -0.076 0.000 0.807 89 P HA -0.005 nan 4.420 nan 0.000 0.260 89 P C 1.032 178.345 177.300 0.022 0.000 1.172 89 P CA 1.633 64.754 63.100 0.034 0.000 0.760 89 P CB 0.010 31.811 31.700 0.169 0.000 0.773 90 G N 3.285 112.090 108.800 0.009 0.000 2.698 90 G HA2 -0.234 3.732 3.960 0.010 0.000 0.200 90 G HA3 -0.234 3.732 3.960 0.010 0.000 0.200 90 G C 1.250 176.151 174.900 0.002 0.000 2.083 90 G CA 0.264 45.370 45.100 0.010 0.000 1.629 90 G HN 0.541 nan 8.290 nan 0.000 0.565 91 K N 1.648 122.045 120.400 -0.005 0.000 2.057 91 K HA 0.166 4.492 4.320 0.010 0.000 0.207 91 K C 1.465 178.048 176.600 -0.028 0.000 1.049 91 K CA 1.415 57.698 56.287 -0.006 0.000 0.931 91 K CB -0.570 31.928 32.500 -0.004 0.000 0.714 91 K HN 0.632 nan 8.250 nan 0.000 0.440 92 G N -0.217 108.543 108.800 -0.067 0.000 2.425 92 G HA2 0.490 4.456 3.960 0.010 0.000 0.302 92 G HA3 0.490 4.456 3.960 0.010 0.000 0.302 92 G C -0.201 174.633 174.900 -0.110 0.000 1.159 92 G CA -0.031 44.987 45.100 -0.138 0.000 0.865 92 G HN 0.565 nan 8.290 nan 0.000 0.515 93 G N -0.594 108.119 108.800 -0.146 0.000 2.610 93 G HA2 0.514 4.480 3.960 0.010 0.000 0.304 93 G HA3 0.514 4.480 3.960 0.010 0.000 0.304 93 G C 0.789 175.767 174.900 0.130 0.000 1.309 93 G CA 0.438 45.508 45.100 -0.051 0.000 0.906 93 G HN 2.815 nan 8.290 nan 0.000 0.521 94 G N -2.001 106.866 108.800 0.113 0.000 2.569 94 G HA2 0.400 4.366 3.960 0.010 0.000 0.259 94 G HA3 0.400 4.366 3.960 0.010 0.000 0.259 94 G C 0.592 175.508 174.900 0.026 0.000 1.263 94 G CA 1.460 46.597 45.100 0.061 0.000 0.928 94 G HN 3.001 nan 8.290 nan 0.000 0.572 95 T N -0.424 113.944 114.554 -0.310 0.000 2.908 95 T HA 0.775 5.131 4.350 0.010 0.000 0.290 95 T C -2.419 171.672 174.700 -1.016 0.000 1.034 95 T CA -0.712 60.821 62.100 -0.946 0.000 1.010 95 T CB 2.672 70.962 68.868 -0.965 0.000 1.068 95 T HN 0.766 nan 8.240 nan 0.000 0.481 96 P HA 0.497 nan 4.420 nan 0.000 0.276 96 P C 0.122 177.091 177.300 -0.552 0.000 1.244 96 P CA -0.142 62.313 63.100 -1.075 0.000 0.801 96 P CB 1.011 31.921 31.700 -1.317 0.000 1.006 97 G N -1.165 107.452 108.800 -0.305 0.000 3.209 97 G HA2 0.620 4.586 3.960 0.010 0.000 0.236 97 G HA3 0.620 4.586 3.960 0.010 0.000 0.236 97 G C 0.151 174.970 174.900 -0.134 0.000 1.329 97 G CA -0.306 44.676 45.100 -0.196 0.000 1.015 97 G HN 0.781 nan 8.290 nan 0.000 0.571 98 G N -0.214 108.534 108.800 -0.087 0.000 2.574 98 G HA2 -0.288 3.678 3.960 0.010 0.000 0.282 98 G HA3 -0.288 3.678 3.960 0.010 0.000 0.282 98 G C 1.139 176.009 174.900 -0.050 0.000 1.257 98 G CA 1.155 46.222 45.100 -0.054 0.000 0.956 98 G HN 0.854 nan 8.290 nan 0.000 0.560 99 R N -0.554 119.929 120.500 -0.029 0.000 2.115 99 R HA 0.160 4.506 4.340 0.010 0.000 0.230 99 R C 2.839 179.131 176.300 -0.014 0.000 1.111 99 R CA 2.029 58.120 56.100 -0.015 0.000 0.976 99 R CB -0.802 29.496 30.300 -0.005 0.000 0.870 99 R HN 0.493 nan 8.270 nan 0.000 0.445 100 V N 0.352 120.252 119.914 -0.024 0.000 2.255 100 V HA -0.266 3.860 4.120 0.010 0.000 0.247 100 V C 2.269 178.298 176.094 -0.110 0.000 1.051 100 V CA 2.069 64.346 62.300 -0.038 0.000 1.018 100 V CB -0.889 30.925 31.823 -0.016 0.000 0.641 100 V HN 0.497 nan 8.190 nan 0.000 0.445 101 A N -0.120 122.605 122.820 -0.157 0.000 1.933 101 A HA -0.307 4.019 4.320 0.010 0.000 0.218 101 A C 2.021 179.558 177.584 -0.079 0.000 1.175 101 A CA 2.238 54.178 52.037 -0.162 0.000 0.628 101 A CB -0.709 18.176 19.000 -0.192 0.000 0.814 101 A HN 0.634 nan 8.150 nan 0.000 0.444 102 D N -0.195 120.172 120.400 -0.055 0.000 2.084 102 D HA -0.127 4.520 4.640 0.010 0.000 0.194 102 D C 1.832 178.123 176.300 -0.016 0.000 0.990 102 D CA 1.368 55.351 54.000 -0.029 0.000 0.826 102 D CB -0.206 40.583 40.800 -0.019 0.000 0.971 102 D HN 0.393 nan 8.370 nan 0.000 0.453 103 L N 0.068 121.289 121.223 -0.005 0.000 2.093 103 L HA -0.068 4.279 4.340 0.010 0.000 0.208 103 L C 2.562 179.427 176.870 -0.008 0.000 1.085 103 L CA 0.496 55.336 54.840 0.000 0.000 0.755 103 L CB -0.286 41.803 42.059 0.050 0.000 0.904 103 L HN 0.192 nan 8.230 nan 0.000 0.435 104 I N -0.189 120.398 120.570 0.028 0.000 2.226 104 I HA -0.297 3.879 4.170 0.010 0.000 0.245 104 I C 2.545 178.749 176.117 0.144 0.000 1.100 104 I CA 1.140 62.526 61.300 0.143 0.000 1.374 104 I CB -0.068 37.913 38.000 -0.030 0.000 1.057 104 I HN 0.255 nan 8.210 nan 0.000 0.413 105 E N 1.309 121.542 120.200 0.055 0.000 2.051 105 E HA -0.205 4.151 4.350 0.010 0.000 0.192 105 E C 2.107 178.715 176.600 0.013 0.000 0.991 105 E CA 1.533 57.959 56.400 0.044 0.000 0.799 105 E CB 0.053 29.762 29.700 0.014 0.000 0.748 105 E HN 0.279 nan 8.360 nan 0.000 0.449 106 K N -0.446 119.939 120.400 -0.026 0.000 2.062 106 K HA -0.123 4.203 4.320 0.010 0.000 0.205 106 K C 2.354 178.877 176.600 -0.128 0.000 1.051 106 K CA 1.357 57.608 56.287 -0.060 0.000 0.941 106 K CB -0.060 32.407 32.500 -0.056 0.000 0.719 106 K HN 0.054 nan 8.250 nan 0.000 0.440 107 Q N -0.716 118.934 119.800 -0.250 0.000 2.163 107 Q HA 0.009 4.355 4.340 0.010 0.000 0.198 107 Q C 0.984 176.642 176.000 -0.571 0.000 0.954 107 Q CA 1.297 56.768 55.803 -0.553 0.000 0.851 107 Q CB 0.303 28.448 28.738 -0.989 0.000 0.928 107 Q HN 0.207 nan 8.270 nan 0.000 0.459 108 F N -2.247 117.746 119.950 0.072 0.000 2.706 108 F HA 0.398 4.931 4.527 0.010 0.000 0.313 108 F C 1.123 176.965 175.800 0.070 0.000 1.096 108 F CA 0.212 58.271 58.000 0.099 0.000 1.219 108 F CB 0.869 39.984 39.000 0.192 0.000 1.051 108 F HN 0.043 nan 8.300 nan 0.000 0.568 109 G N 0.547 109.444 108.800 0.162 0.000 2.160 109 G HA2 0.183 4.149 3.960 0.010 0.000 0.244 109 G HA3 0.183 4.149 3.960 0.010 0.000 0.244 109 G C 0.561 175.531 174.900 0.116 0.000 1.022 109 G CA 0.245 45.409 45.100 0.107 0.000 0.741 109 G HN 1.201 nan 8.290 nan 0.000 0.508 110 G N -2.644 106.249 108.800 0.155 0.000 2.440 110 G HA2 0.304 4.270 3.960 0.010 0.000 0.684 110 G HA3 0.304 4.270 3.960 0.010 0.000 0.684 110 G C 0.191 175.209 174.900 0.196 0.000 1.309 110 G CA 0.049 45.234 45.100 0.142 0.000 0.931 110 G HN 1.375 nan 8.290 nan 0.000 0.612 111 F N 0.707 120.675 119.950 0.029 0.000 2.146 111 F HA 0.056 4.589 4.527 0.010 0.000 0.298 111 F C 2.524 178.355 175.800 0.053 0.000 1.096 111 F CA 2.518 60.542 58.000 0.039 0.000 1.275 111 F CB 0.138 39.084 39.000 -0.090 0.000 1.008 111 F HN 0.481 nan 8.300 nan 0.000 0.480 112 E N 0.693 120.849 120.200 -0.074 0.000 2.110 112 E HA -0.185 4.171 4.350 0.010 0.000 0.193 112 E C 2.182 178.646 176.600 -0.226 0.000 0.988 112 E CA 1.129 57.398 56.400 -0.219 0.000 0.804 112 E CB -0.400 29.260 29.700 -0.067 0.000 0.745 112 E HN 0.494 nan 8.360 nan 0.000 0.458 113 K N 0.037 120.386 120.400 -0.086 0.000 2.057 113 K HA -0.113 4.214 4.320 0.010 0.000 0.206 113 K C 2.123 178.674 176.600 -0.081 0.000 1.050 113 K CA 1.015 57.276 56.287 -0.043 0.000 0.935 113 K CB -0.317 32.217 32.500 0.058 0.000 0.715 113 K HN 0.083 nan 8.250 nan 0.000 0.439 114 F N 2.538 122.360 119.950 -0.214 0.000 2.102 114 F HA -0.218 4.315 4.527 0.010 0.000 0.298 114 F C 2.247 177.823 175.800 -0.373 0.000 1.105 114 F CA 1.635 59.409 58.000 -0.376 0.000 1.239 114 F CB -0.190 38.620 39.000 -0.315 0.000 0.991 114 F HN -0.176 nan 8.300 nan 0.000 0.474 115 K N 0.501 120.349 120.400 -0.920 0.000 2.063 115 K HA -0.165 4.161 4.320 0.010 0.000 0.208 115 K C 2.250 178.505 176.600 -0.575 0.000 1.048 115 K CA 1.312 56.925 56.287 -1.124 0.000 0.928 115 K CB -0.533 31.091 32.500 -1.460 0.000 0.713 115 K HN 0.374 nan 8.250 nan 0.000 0.442 116 A N 1.209 123.781 122.820 -0.413 0.000 1.902 116 A HA -0.160 4.166 4.320 0.010 0.000 0.217 116 A C 2.044 179.526 177.584 -0.171 0.000 1.181 116 A CA 1.416 53.318 52.037 -0.226 0.000 0.623 116 A CB -0.603 18.298 19.000 -0.166 0.000 0.818 116 A HN 0.393 nan 8.150 nan 0.000 0.443 117 L N -1.867 119.229 121.223 -0.212 0.000 2.056 117 L HA 0.006 4.353 4.340 0.010 0.000 0.207 117 L C 2.183 178.958 176.870 -0.158 0.000 1.078 117 L CA 2.009 56.751 54.840 -0.164 0.000 0.749 117 L CB -0.763 41.203 42.059 -0.155 0.000 0.901 117 L HN 0.418 nan 8.230 nan 0.000 0.433 118 F N -0.501 119.208 119.950 -0.401 0.000 2.146 118 F HA -0.190 4.343 4.527 0.010 0.000 0.298 118 F C 2.483 178.239 175.800 -0.075 0.000 1.096 118 F CA 1.702 59.544 58.000 -0.263 0.000 1.275 118 F CB -0.255 38.502 39.000 -0.405 0.000 1.008 118 F HN 0.071 nan 8.300 nan 0.000 0.480 119 S N 0.333 116.158 115.700 0.208 0.000 2.368 119 S HA -0.207 4.269 4.470 0.010 0.000 0.225 119 S C 2.295 176.861 174.600 -0.056 0.000 1.030 119 S CA 1.115 59.414 58.200 0.164 0.000 0.999 119 S CB -0.840 62.493 63.200 0.221 0.000 0.844 119 S HN 0.519 nan 8.310 nan 0.000 0.459 120 A N 1.588 124.358 122.820 -0.084 0.000 1.902 120 A HA 0.092 4.418 4.320 0.010 0.000 0.217 120 A C 2.369 179.862 177.584 -0.152 0.000 1.181 120 A CA 1.746 53.721 52.037 -0.104 0.000 0.623 120 A CB -1.145 17.803 19.000 -0.086 0.000 0.818 120 A HN 0.516 nan 8.150 nan 0.000 0.443 121 A N -0.089 122.606 122.820 -0.208 0.000 1.883 121 A HA 0.100 4.426 4.320 0.010 0.000 0.217 121 A C 2.524 179.922 177.584 -0.310 0.000 1.186 121 A CA 2.358 54.240 52.037 -0.259 0.000 0.624 121 A CB -1.065 17.737 19.000 -0.329 0.000 0.822 121 A HN 1.073 nan 8.150 nan 0.000 0.444 122 A N -0.335 122.236 122.820 -0.414 0.000 1.873 122 A HA -0.134 4.192 4.320 0.010 0.000 0.215 122 A C 2.107 179.531 177.584 -0.266 0.000 1.186 122 A CA 1.763 53.559 52.037 -0.401 0.000 0.616 122 A CB -0.434 18.265 19.000 -0.503 0.000 0.823 122 A HN 0.536 nan 8.150 nan 0.000 0.442 123 K N -0.470 119.803 120.400 -0.211 0.000 2.147 123 K HA -0.087 4.239 4.320 0.010 0.000 0.205 123 K C 1.530 178.045 176.600 -0.141 0.000 1.049 123 K CA 1.612 57.800 56.287 -0.165 0.000 0.936 123 K CB -0.233 32.193 32.500 -0.124 0.000 0.722 123 K HN 0.686 nan 8.250 nan 0.000 0.446 124 T N -1.680 112.791 114.554 -0.138 0.000 3.206 124 T HA 0.175 4.531 4.350 0.010 0.000 0.253 124 T C 0.409 175.039 174.700 -0.118 0.000 1.042 124 T CA -0.540 61.493 62.100 -0.112 0.000 0.931 124 T CB -0.128 68.683 68.868 -0.094 0.000 1.029 124 T HN -0.247 nan 8.240 nan 0.000 0.564 125 V N 2.418 122.246 119.914 -0.142 0.000 2.540 125 V HA 0.094 4.220 4.120 0.010 0.000 0.297 125 V C 0.674 176.687 176.094 -0.134 0.000 1.024 125 V CA -0.119 62.096 62.300 -0.142 0.000 1.105 125 V CB 0.393 32.113 31.823 -0.172 0.000 0.938 125 V HN 0.594 nan 8.190 nan 0.000 0.482 126 E N 4.298 124.425 120.200 -0.122 0.000 2.194 126 E HA 0.491 4.848 4.350 0.010 0.000 0.284 126 E C 0.727 177.234 176.600 -0.156 0.000 1.035 126 E CA 0.628 56.957 56.400 -0.118 0.000 0.836 126 E CB 0.608 30.252 29.700 -0.092 0.000 1.070 126 E HN 0.974 nan 8.360 nan 0.000 0.401 127 G N 2.298 110.996 108.800 -0.169 0.000 2.525 127 G HA2 -0.273 3.693 3.960 0.010 0.000 0.248 127 G HA3 -0.273 3.693 3.960 0.010 0.000 0.248 127 G C -0.139 174.557 174.900 -0.340 0.000 1.238 127 G CA -0.264 44.692 45.100 -0.240 0.000 0.926 127 G HN 1.079 nan 8.290 nan 0.000 0.574 128 V N -1.151 118.428 119.914 -0.557 0.000 2.716 128 V HA 1.002 5.128 4.120 0.010 0.000 0.304 128 V C 0.990 176.594 176.094 -0.816 0.000 1.053 128 V CA 0.910 62.675 62.300 -0.891 0.000 0.984 128 V CB 0.867 31.695 31.823 -1.658 0.000 1.021 128 V HN 2.844 nan 8.190 nan 0.000 0.467 129 G N 1.807 110.190 108.800 -0.695 0.000 2.452 129 G HA2 0.385 4.352 3.960 0.010 0.000 0.224 129 G HA3 0.385 4.352 3.960 0.010 0.000 0.224 129 G C -2.348 172.336 174.900 -0.360 0.000 1.208 129 G CA -0.484 44.467 45.100 -0.249 0.000 0.946 129 G HN 0.896 nan 8.290 nan 0.000 0.481 130 W N -0.215 121.029 121.300 -0.093 0.000 3.138 130 W HA 0.633 5.299 4.660 0.011 0.000 0.331 130 W C 0.244 176.624 176.519 -0.232 0.000 1.166 130 W CA -0.221 57.028 57.345 -0.160 0.000 1.212 130 W CB 2.099 31.479 29.460 -0.132 0.000 1.399 130 W HN 0.910 nan 8.180 nan 0.000 0.514 131 G N 1.039 109.758 108.800 -0.135 0.000 2.356 131 G HA2 0.592 4.558 3.960 0.010 0.000 0.298 131 G HA3 0.592 4.558 3.960 0.010 0.000 0.298 131 G C -1.591 173.218 174.900 -0.151 0.000 1.145 131 G CA -0.483 44.384 45.100 -0.388 0.000 0.850 131 G HN 0.318 nan 8.290 nan 0.000 0.487 132 V N 3.203 123.085 119.914 -0.052 0.000 2.577 132 V HA 0.359 4.485 4.120 0.010 0.000 0.303 132 V C -0.646 175.692 176.094 0.406 0.000 1.042 132 V CA -0.812 61.616 62.300 0.214 0.000 0.872 132 V CB 1.648 33.532 31.823 0.102 0.000 0.998 132 V HN 0.708 nan 8.190 nan 0.000 0.423 133 L N 5.036 126.612 121.223 0.588 0.000 2.272 133 L HA 0.917 5.264 4.340 0.010 0.000 0.289 133 L C 0.131 177.206 176.870 0.341 0.000 1.032 133 L CA 0.170 55.320 54.840 0.516 0.000 0.810 133 L CB 0.934 43.316 42.059 0.539 0.000 1.205 133 L HN 0.817 nan 8.230 nan 0.000 0.422 134 A N 4.451 127.452 122.820 0.300 0.000 2.423 134 A HA 0.665 4.991 4.320 0.010 0.000 0.304 134 A C -1.443 176.303 177.584 0.270 0.000 1.104 134 A CA -0.546 51.636 52.037 0.242 0.000 0.757 134 A CB 0.927 20.026 19.000 0.165 0.000 1.313 134 A HN 0.632 nan 8.150 nan 0.000 0.423 135 F N 1.520 121.535 119.950 0.109 0.000 2.410 135 F HA 0.468 5.001 4.527 0.010 0.000 0.349 135 F C -0.129 175.708 175.800 0.061 0.000 1.117 135 F CA -0.477 57.576 58.000 0.088 0.000 1.104 135 F CB 1.090 40.139 39.000 0.080 0.000 1.122 135 F HN 0.564 nan 8.300 nan 0.000 0.483 136 D N 8.837 128.934 120.400 -0.504 0.000 2.347 136 D HA 0.255 4.901 4.640 0.010 0.000 0.235 136 D C -1.779 174.243 176.300 -0.464 0.000 1.149 136 D CA -2.657 51.128 54.000 -0.359 0.000 0.850 136 D CB 1.542 42.178 40.800 -0.273 0.000 1.061 136 D HN 0.254 nan 8.370 nan 0.000 0.487 137 P HA -0.107 nan 4.420 nan 0.000 0.222 137 P C 1.525 178.793 177.300 -0.053 0.000 1.147 137 P CA 0.693 63.797 63.100 0.007 0.000 0.790 137 P CB 0.407 32.173 31.700 0.111 0.000 0.780 138 L N -0.392 120.752 121.223 -0.131 0.000 2.240 138 L HA -0.018 4.328 4.340 0.010 0.000 0.211 138 L C 2.208 179.024 176.870 -0.090 0.000 1.106 138 L CA 2.015 56.800 54.840 -0.093 0.000 0.793 138 L CB -1.091 40.904 42.059 -0.107 0.000 0.927 138 L HN 0.155 nan 8.230 nan 0.000 0.446 139 T N -5.920 108.543 114.554 -0.152 0.000 2.975 139 T HA 0.146 4.502 4.350 0.010 0.000 0.261 139 T C 0.562 175.154 174.700 -0.181 0.000 0.984 139 T CA -0.286 61.729 62.100 -0.141 0.000 0.911 139 T CB 0.342 69.125 68.868 -0.143 0.000 1.127 139 T HN 0.251 nan 8.240 nan 0.000 0.514 140 E N 1.211 121.217 120.200 -0.324 0.000 2.476 140 E HA -0.169 4.187 4.350 0.010 0.000 0.251 140 E C -0.563 175.788 176.600 -0.415 0.000 1.130 140 E CA 0.610 56.756 56.400 -0.422 0.000 0.736 140 E CB -1.398 28.348 29.700 0.077 0.000 1.298 140 E HN 0.751 nan 8.360 nan 0.000 0.400 141 E N -0.231 119.651 120.200 -0.530 0.000 2.336 141 E HA 0.523 4.879 4.350 0.010 0.000 0.267 141 E C -0.086 176.357 176.600 -0.262 0.000 0.906 141 E CA -0.970 55.262 56.400 -0.281 0.000 0.781 141 E CB 1.594 31.175 29.700 -0.198 0.000 1.261 141 E HN 0.027 nan 8.360 nan 0.000 0.436 142 L N 1.961 123.143 121.223 -0.068 0.000 2.417 142 L HA 0.382 4.728 4.340 0.010 0.000 0.268 142 L C 0.189 177.138 176.870 0.132 0.000 1.158 142 L CA -0.273 54.633 54.840 0.109 0.000 0.819 142 L CB 0.196 42.421 42.059 0.276 0.000 1.112 142 L HN 0.261 nan 8.230 nan 0.000 0.458 143 R N 3.331 123.979 120.500 0.246 0.000 2.673 143 R HA 0.602 4.948 4.340 0.010 0.000 0.281 143 R C -1.086 175.423 176.300 0.349 0.000 0.991 143 R CA -0.708 55.550 56.100 0.263 0.000 0.896 143 R CB 2.214 32.584 30.300 0.117 0.000 1.201 143 R HN 0.508 nan 8.270 nan 0.000 0.457 144 I N 4.324 125.106 120.570 0.353 0.000 2.412 144 I HA 0.524 4.700 4.170 0.010 0.000 0.296 144 I C 0.232 176.430 176.117 0.135 0.000 0.987 144 I CA -0.781 60.679 61.300 0.267 0.000 1.180 144 I CB 1.409 39.548 38.000 0.232 0.000 1.340 144 I HN 0.441 nan 8.210 nan 0.000 0.455 145 L N 2.890 124.160 121.223 0.079 0.000 2.502 145 L HA 0.632 4.978 4.340 0.010 0.000 0.253 145 L C -1.458 175.394 176.870 -0.030 0.000 1.070 145 L CA -0.997 53.856 54.840 0.022 0.000 0.871 145 L CB 1.969 44.049 42.059 0.035 0.000 1.487 145 L HN 0.473 nan 8.230 nan 0.000 0.408 146 Q N 0.532 120.310 119.800 -0.036 0.000 2.226 146 Q HA 0.743 5.089 4.340 0.010 0.000 0.256 146 Q C -1.322 174.683 176.000 0.008 0.000 0.962 146 Q CA -1.012 54.766 55.803 -0.041 0.000 0.887 146 Q CB 2.976 31.674 28.738 -0.066 0.000 1.282 146 Q HN 0.510 nan 8.270 nan 0.000 0.449 147 V N 1.669 121.619 119.914 0.059 0.000 2.540 147 V HA 0.277 4.403 4.120 0.010 0.000 0.302 147 V C -0.561 175.609 176.094 0.127 0.000 1.035 147 V CA -0.749 61.611 62.300 0.101 0.000 0.873 147 V CB 1.866 33.761 31.823 0.119 0.000 0.992 147 V HN 0.724 nan 8.190 nan 0.000 0.428 148 E N 3.340 123.580 120.200 0.067 0.000 2.248 148 E HA 0.495 4.851 4.350 0.010 0.000 0.272 148 E C -0.045 176.594 176.600 0.065 0.000 1.008 148 E CA -0.605 55.797 56.400 0.002 0.000 0.856 148 E CB 1.500 31.170 29.700 -0.051 0.000 1.120 148 E HN 0.583 nan 8.360 nan 0.000 0.397 149 K N 0.331 120.701 120.400 -0.050 0.000 1.824 149 K HA -0.355 3.971 4.320 0.010 0.000 0.120 149 K C 0.923 177.742 176.600 0.366 0.000 1.268 149 K CA 2.065 58.420 56.287 0.113 0.000 0.420 149 K CB -0.724 31.935 32.500 0.264 0.000 0.586 149 K HN 0.732 nan 8.250 nan 0.000 0.907 150 H N 0.411 119.756 119.070 0.458 0.000 3.046 150 H HA 0.123 4.684 4.556 0.010 0.000 0.262 150 H C 0.482 175.812 175.328 0.002 0.000 1.044 150 H CA 0.355 56.493 56.048 0.150 0.000 1.209 150 H CB 0.301 29.895 29.762 -0.280 0.000 1.507 150 H HN 0.472 nan 8.280 nan 0.000 0.507 151 N N 0.260 119.075 118.700 0.191 0.000 2.471 151 N HA 0.079 4.825 4.740 0.010 0.000 0.270 151 N C -1.275 174.300 175.510 0.108 0.000 1.490 151 N CA 0.038 53.161 53.050 0.122 0.000 0.850 151 N CB 0.206 38.783 38.487 0.149 0.000 1.411 151 N HN -0.075 nan 8.380 nan 0.000 0.488 152 V N 1.375 121.346 119.914 0.095 0.000 2.577 152 V HA 0.458 4.584 4.120 0.010 0.000 0.303 152 V C 0.958 177.077 176.094 0.041 0.000 1.042 152 V CA -0.834 61.502 62.300 0.060 0.000 0.872 152 V CB 1.557 33.409 31.823 0.048 0.000 0.998 152 V HN 0.263 nan 8.190 nan 0.000 0.423 153 L N 1.064 122.302 121.223 0.026 0.000 4.610 153 L HA -0.153 4.193 4.340 0.010 0.000 0.397 153 L C 0.636 177.516 176.870 0.015 0.000 0.806 153 L CA 0.521 55.370 54.840 0.016 0.000 2.169 153 L CB -1.083 40.981 42.059 0.009 0.000 1.402 153 L HN 0.681 nan 8.230 nan 0.000 0.603 154 M N 1.919 121.530 119.600 0.018 0.000 2.248 154 M HA 0.396 4.883 4.480 0.010 0.000 0.337 154 M C 0.773 177.080 176.300 0.012 0.000 1.121 154 M CA 0.843 56.148 55.300 0.008 0.000 1.155 154 M CB 0.769 33.365 32.600 -0.007 0.000 1.514 154 M HN 0.240 nan 8.290 nan 0.000 0.452 155 T N 2.036 116.595 114.554 0.008 0.000 2.942 155 T HA 0.908 5.264 4.350 0.010 0.000 0.289 155 T C -0.164 174.542 174.700 0.010 0.000 1.044 155 T CA -0.715 61.388 62.100 0.005 0.000 1.023 155 T CB 1.081 69.944 68.868 -0.008 0.000 1.123 155 T HN 0.937 nan 8.240 nan 0.000 0.512 156 A N 0.278 123.103 122.820 0.009 0.000 2.429 156 A HA 0.603 4.930 4.320 0.010 0.000 0.242 156 A C 1.659 179.209 177.584 -0.056 0.000 1.088 156 A CA 0.481 52.529 52.037 0.019 0.000 0.784 156 A CB -1.192 17.828 19.000 0.033 0.000 1.038 156 A HN 2.390 nan 8.150 nan 0.000 0.501 157 G N -0.362 108.400 108.800 -0.064 0.000 4.039 157 G HA2 -0.250 3.716 3.960 0.010 0.000 0.220 157 G HA3 -0.250 3.716 3.960 0.010 0.000 0.220 157 G C 0.406 175.274 174.900 -0.054 0.000 1.391 157 G CA 0.257 45.173 45.100 -0.307 0.000 0.920 157 G HN 1.104 nan 8.290 nan 0.000 0.599 158 L N 1.633 122.836 121.223 -0.033 0.000 2.601 158 L HA 0.313 4.659 4.340 0.010 0.000 0.277 158 L C 0.444 177.373 176.870 0.098 0.000 1.219 158 L CA -0.060 54.801 54.840 0.034 0.000 0.915 158 L CB 0.693 42.767 42.059 0.026 0.000 1.160 158 L HN 0.170 nan 8.230 nan 0.000 0.494 159 V N 5.437 125.449 119.914 0.163 0.000 2.311 159 V HA 0.249 4.375 4.120 0.010 0.000 0.275 159 V C -2.045 174.140 176.094 0.151 0.000 1.022 159 V CA -1.798 60.602 62.300 0.166 0.000 0.830 159 V CB 1.200 33.154 31.823 0.219 0.000 1.012 159 V HN 0.603 nan 8.190 nan 0.000 0.452 160 P HA 0.220 nan 4.420 nan 0.000 0.271 160 P C 0.735 178.093 177.300 0.096 0.000 1.226 160 P CA 0.107 63.258 63.100 0.085 0.000 0.765 160 P CB 0.568 32.264 31.700 -0.007 0.000 0.835 161 I N 0.796 121.454 120.570 0.146 0.000 4.187 161 I HA 0.392 4.568 4.170 0.010 0.000 0.326 161 I C -0.172 176.027 176.117 0.136 0.000 1.302 161 I CA 0.193 61.571 61.300 0.130 0.000 1.196 161 I CB 0.435 38.524 38.000 0.148 0.000 1.095 161 I HN 0.068 nan 8.210 nan 0.000 0.411 162 L N 2.943 124.277 121.223 0.186 0.000 2.505 162 L HA 0.696 5.043 4.340 0.010 0.000 0.266 162 L C -0.944 176.115 176.870 0.315 0.000 0.954 162 L CA -0.779 54.183 54.840 0.203 0.000 0.852 162 L CB 1.999 44.151 42.059 0.155 0.000 1.282 162 L HN 0.111 nan 8.230 nan 0.000 0.403 163 V N 3.134 123.253 119.914 0.342 0.000 2.876 163 V HA 0.699 4.826 4.120 0.010 0.000 0.312 163 V C -0.984 175.369 176.094 0.432 0.000 1.085 163 V CA -0.677 61.846 62.300 0.371 0.000 0.945 163 V CB 1.913 33.840 31.823 0.173 0.000 1.017 163 V HN 0.841 nan 8.190 nan 0.000 0.428 164 I N 2.589 123.240 120.570 0.136 0.000 2.436 164 I HA 0.518 4.695 4.170 0.010 0.000 0.289 164 I C -0.925 174.966 176.117 -0.377 0.000 1.010 164 I CA -0.298 60.791 61.300 -0.353 0.000 1.098 164 I CB 1.628 38.838 38.000 -1.317 0.000 1.266 164 I HN 0.924 nan 8.210 nan 0.000 0.434 165 D N 6.497 126.396 120.400 -0.834 0.000 2.343 165 D HA 0.153 4.800 4.640 0.010 0.000 0.255 165 D C 0.520 176.473 176.300 -0.578 0.000 1.187 165 D CA -0.051 53.141 54.000 -1.346 0.000 0.875 165 D CB 1.386 41.097 40.800 -1.816 0.000 1.136 165 D HN 0.354 nan 8.370 nan 0.000 0.469 166 V N 1.536 121.150 119.914 -0.500 0.000 3.085 166 V HA 0.380 4.506 4.120 0.010 0.000 0.345 166 V C 0.204 176.209 176.094 -0.149 0.000 1.397 166 V CA -1.021 61.186 62.300 -0.156 0.000 1.165 166 V CB -1.130 30.600 31.823 -0.155 0.000 1.153 166 V HN 0.271 nan 8.190 nan 0.000 0.495 167 W N 1.716 122.629 121.300 -0.645 0.000 2.209 167 W HA 0.257 4.922 4.660 0.009 0.000 0.344 167 W C 1.642 177.700 176.519 -0.767 0.000 1.285 167 W CA 0.396 57.313 57.345 -0.713 0.000 1.267 167 W CB 0.317 29.126 29.460 -1.086 0.000 1.167 167 W HN 0.290 nan 8.180 nan 0.000 0.574 168 E N 0.530 120.436 120.200 -0.491 0.000 2.118 168 E HA -0.295 4.061 4.350 0.010 0.000 0.195 168 E C 1.984 178.146 176.600 -0.731 0.000 0.992 168 E CA 1.728 57.686 56.400 -0.738 0.000 0.804 168 E CB -0.348 29.117 29.700 -0.392 0.000 0.741 168 E HN 0.656 nan 8.360 nan 0.000 0.458 169 H N -0.468 118.378 119.070 -0.374 0.000 2.518 169 H HA 0.109 4.671 4.556 0.010 0.000 0.289 169 H C 1.768 176.811 175.328 -0.475 0.000 1.051 169 H CA 0.820 56.639 56.048 -0.382 0.000 1.280 169 H CB -0.029 29.421 29.762 -0.519 0.000 1.380 169 H HN 0.117 nan 8.280 nan 0.000 0.566 170 A N 0.863 123.342 122.820 -0.569 0.000 2.119 170 A HA -0.061 4.265 4.320 0.010 0.000 0.217 170 A C 1.418 178.831 177.584 -0.285 0.000 1.153 170 A CA 0.997 52.801 52.037 -0.388 0.000 0.692 170 A CB -0.553 18.246 19.000 -0.335 0.000 0.799 170 A HN 0.773 nan 8.150 nan 0.000 0.458 171 Y N -7.629 112.460 120.300 -0.351 0.000 2.532 171 Y HA 0.325 4.881 4.550 0.010 0.000 0.282 171 Y C 1.520 177.433 175.900 0.023 0.000 1.013 171 Y CA -0.533 57.406 58.100 -0.269 0.000 1.159 171 Y CB -0.276 37.711 38.460 -0.788 0.000 1.393 171 Y HN -0.001 nan 8.280 nan 0.000 0.580 172 Y N 1.770 121.880 120.300 -0.318 0.000 2.224 172 Y HA -0.147 4.410 4.550 0.011 0.000 0.289 172 Y C 2.066 177.978 175.900 0.019 0.000 1.146 172 Y CA 2.172 60.193 58.100 -0.131 0.000 1.182 172 Y CB -0.086 38.228 38.460 -0.244 0.000 0.983 172 Y HN 0.207 nan 8.280 nan 0.000 0.524 173 L N -0.358 120.962 121.223 0.161 0.000 2.131 173 L HA -0.258 4.089 4.340 0.010 0.000 0.210 173 L C 2.417 179.314 176.870 0.046 0.000 1.092 173 L CA 1.810 56.719 54.840 0.116 0.000 0.759 173 L CB -0.350 41.771 42.059 0.103 0.000 0.903 173 L HN 0.350 nan 8.230 nan 0.000 0.435 174 Q N -1.220 118.601 119.800 0.034 0.000 2.388 174 Q HA -0.076 4.270 4.340 0.010 0.000 0.204 174 Q C 1.664 177.522 176.000 -0.237 0.000 0.946 174 Q CA 0.624 56.354 55.803 -0.122 0.000 0.880 174 Q CB 0.145 28.783 28.738 -0.167 0.000 0.997 174 Q HN 0.421 nan 8.270 nan 0.000 0.552 175 Y N 0.937 121.268 120.300 0.051 0.000 2.457 175 Y HA 0.139 4.695 4.550 0.011 0.000 0.263 175 Y C 0.490 176.322 175.900 -0.113 0.000 1.164 175 Y CA -0.223 57.892 58.100 0.026 0.000 1.274 175 Y CB 0.573 39.093 38.460 0.101 0.000 1.097 175 Y HN -0.014 nan 8.280 nan 0.000 0.523 176 K N 0.066 120.351 120.400 -0.192 0.000 1.867 176 K HA -0.336 3.990 4.320 0.010 0.000 0.140 176 K C 0.958 176.989 176.600 -0.949 0.000 1.408 176 K CA 1.619 57.470 56.287 -0.726 0.000 0.461 176 K CB -1.697 30.613 32.500 -0.317 0.000 0.594 176 K HN 0.489 nan 8.250 nan 0.000 0.888 177 N N 2.317 120.700 118.700 -0.528 0.000 2.512 177 N HA -0.128 4.618 4.740 0.010 0.000 0.183 177 N C 0.218 175.731 175.510 0.006 0.000 1.073 177 N CA 1.026 54.014 53.050 -0.103 0.000 0.911 177 N CB -0.204 38.307 38.487 0.040 0.000 0.964 177 N HN 0.404 nan 8.380 nan 0.000 0.447 178 D N 1.700 122.087 120.400 -0.021 0.000 2.608 178 D HA 0.051 4.697 4.640 0.010 0.000 0.224 178 D C 1.251 177.457 176.300 -0.157 0.000 1.123 178 D CA -0.278 53.709 54.000 -0.021 0.000 1.030 178 D CB -0.011 40.824 40.800 0.057 0.000 1.093 178 D HN 0.192 nan 8.370 nan 0.000 0.497 179 R N 1.346 121.646 120.500 -0.333 0.000 2.105 179 R HA -0.124 4.222 4.340 0.010 0.000 0.239 179 R C 1.892 177.971 176.300 -0.369 0.000 1.135 179 R CA 1.557 57.238 56.100 -0.698 0.000 0.967 179 R CB -0.255 29.684 30.300 -0.601 0.000 0.861 179 R HN 0.410 nan 8.270 nan 0.000 0.442 180 G N -0.347 108.329 108.800 -0.207 0.000 2.446 180 G HA2 -0.263 3.703 3.960 0.010 0.000 0.217 180 G HA3 -0.263 3.703 3.960 0.010 0.000 0.217 180 G C 1.431 176.263 174.900 -0.113 0.000 1.168 180 G CA 0.986 46.008 45.100 -0.130 0.000 0.771 180 G HN 0.353 nan 8.290 nan 0.000 0.551 181 S N -0.410 115.233 115.700 -0.094 0.000 2.383 181 S HA -0.088 4.389 4.470 0.010 0.000 0.227 181 S C 1.919 176.342 174.600 -0.294 0.000 1.026 181 S CA 1.080 59.254 58.200 -0.044 0.000 0.981 181 S CB -0.379 62.911 63.200 0.150 0.000 0.818 181 S HN 0.556 nan 8.310 nan 0.000 0.472 182 Y N 2.707 122.509 120.300 -0.830 0.000 2.097 182 Y HA -0.179 4.377 4.550 0.010 0.000 0.282 182 Y C 2.116 177.776 175.900 -0.400 0.000 1.152 182 Y CA 1.232 58.673 58.100 -1.098 0.000 1.136 182 Y CB -0.821 37.040 38.460 -0.998 0.000 0.975 182 Y HN 0.023 nan 8.280 nan 0.000 0.498 183 V N 1.033 120.631 119.914 -0.527 0.000 2.287 183 V HA -0.275 3.851 4.120 0.010 0.000 0.248 183 V C 2.455 178.516 176.094 -0.056 0.000 1.053 183 V CA 2.258 64.302 62.300 -0.428 0.000 1.027 183 V CB -0.653 31.017 31.823 -0.255 0.000 0.646 183 V HN 0.396 nan 8.190 nan 0.000 0.447 184 E N 0.206 120.436 120.200 0.051 0.000 2.085 184 E HA -0.216 4.140 4.350 0.010 0.000 0.194 184 E C 2.040 178.792 176.600 0.255 0.000 0.994 184 E CA 1.463 58.008 56.400 0.243 0.000 0.801 184 E CB -0.508 29.273 29.700 0.134 0.000 0.743 184 E HN 0.710 nan 8.360 nan 0.000 0.453 185 N N -0.518 118.255 118.700 0.121 0.000 2.354 185 N HA -0.130 4.616 4.740 0.010 0.000 0.179 185 N C 1.625 177.154 175.510 0.033 0.000 1.021 185 N CA 0.384 53.533 53.050 0.165 0.000 0.887 185 N CB -0.134 38.593 38.487 0.400 0.000 0.974 185 N HN 0.188 nan 8.380 nan 0.000 0.437 186 W N 0.926 122.064 121.300 -0.269 0.000 2.350 186 W HA -0.157 4.510 4.660 0.011 0.000 0.289 186 W C 0.898 177.228 176.519 -0.315 0.000 1.215 186 W CA 0.981 58.110 57.345 -0.360 0.000 1.236 186 W CB -0.508 28.568 29.460 -0.639 0.000 1.130 186 W HN 0.128 nan 8.180 nan 0.000 0.541 187 W N 1.004 122.197 121.300 -0.178 0.000 2.341 187 W HA -0.241 4.425 4.660 0.011 0.000 0.283 187 W C 1.979 178.252 176.519 -0.411 0.000 1.215 187 W CA 1.242 58.392 57.345 -0.325 0.000 1.211 187 W CB -0.859 28.600 29.460 -0.002 0.000 1.131 187 W HN -0.135 nan 8.180 nan 0.000 0.552 188 N N 0.050 118.576 118.700 -0.290 0.000 2.515 188 N HA -0.067 4.679 4.740 0.010 0.000 0.185 188 N C 1.303 176.520 175.510 -0.488 0.000 1.109 188 N CA 1.477 54.229 53.050 -0.496 0.000 0.903 188 N CB -0.043 37.774 38.487 -1.117 0.000 0.969 188 N HN 0.270 nan 8.380 nan 0.000 0.450 189 V N -3.389 116.216 119.914 -0.515 0.000 3.346 189 V HA 0.287 4.414 4.120 0.010 0.000 0.309 189 V C 0.577 176.321 176.094 -0.582 0.000 1.457 189 V CA -0.365 61.674 62.300 -0.436 0.000 1.069 189 V CB -0.076 31.567 31.823 -0.300 0.000 0.944 189 V HN -0.260 nan 8.190 nan 0.000 0.449 190 V N 3.249 122.681 119.914 -0.803 0.000 2.540 190 V HA 0.154 4.281 4.120 0.010 0.000 0.297 190 V C 0.662 176.293 176.094 -0.773 0.000 1.024 190 V CA 0.544 62.237 62.300 -1.011 0.000 1.105 190 V CB 0.545 31.534 31.823 -1.389 0.000 0.938 190 V HN 0.636 nan 8.190 nan 0.000 0.482 191 N N 4.354 122.697 118.700 -0.594 0.000 2.719 191 N HA 0.157 4.903 4.740 0.010 0.000 0.243 191 N C 0.505 175.848 175.510 -0.279 0.000 1.104 191 N CA -0.294 52.562 53.050 -0.324 0.000 0.981 191 N CB 0.152 38.544 38.487 -0.159 0.000 1.290 191 N HN 0.678 nan 8.380 nan 0.000 0.513 192 W N 1.207 122.470 121.300 -0.062 0.000 2.392 192 W HA -0.107 4.559 4.660 0.010 0.000 0.279 192 W C 1.840 178.338 176.519 -0.035 0.000 1.225 192 W CA 0.228 57.545 57.345 -0.047 0.000 1.233 192 W CB 0.108 29.526 29.460 -0.070 0.000 1.122 192 W HN 0.508 nan 8.180 nan 0.000 0.561 193 D N 0.466 120.956 120.400 0.150 0.000 2.104 193 D HA -0.275 4.371 4.640 0.010 0.000 0.194 193 D C 1.609 177.947 176.300 0.064 0.000 0.994 193 D CA 2.062 56.115 54.000 0.087 0.000 0.830 193 D CB -0.222 40.609 40.800 0.052 0.000 0.959 193 D HN 0.120 nan 8.370 nan 0.000 0.452 194 D N -1.093 119.329 120.400 0.037 0.000 2.097 194 D HA -0.140 4.506 4.640 0.010 0.000 0.195 194 D C 2.073 178.399 176.300 0.042 0.000 0.989 194 D CA 1.581 55.597 54.000 0.026 0.000 0.827 194 D CB 0.063 40.866 40.800 0.004 0.000 0.966 194 D HN 0.147 nan 8.370 nan 0.000 0.456 195 V N 0.252 120.203 119.914 0.062 0.000 2.343 195 V HA -0.212 3.915 4.120 0.010 0.000 0.247 195 V C 2.396 178.563 176.094 0.123 0.000 1.051 195 V CA 2.029 64.398 62.300 0.115 0.000 1.036 195 V CB -0.778 31.171 31.823 0.209 0.000 0.654 195 V HN 0.256 nan 8.190 nan 0.000 0.451 196 E N 0.786 121.065 120.200 0.132 0.000 2.058 196 E HA -0.241 4.115 4.350 0.010 0.000 0.194 196 E C 2.158 178.779 176.600 0.035 0.000 0.997 196 E CA 1.704 58.151 56.400 0.079 0.000 0.801 196 E CB -0.249 29.494 29.700 0.072 0.000 0.746 196 E HN 0.555 nan 8.360 nan 0.000 0.450 197 K N -0.306 120.113 120.400 0.032 0.000 2.097 197 K HA -0.078 4.249 4.320 0.010 0.000 0.206 197 K C 2.382 178.980 176.600 -0.003 0.000 1.049 197 K CA 1.340 57.634 56.287 0.011 0.000 0.933 197 K CB -0.092 32.417 32.500 0.015 0.000 0.717 197 K HN 0.057 nan 8.250 nan 0.000 0.442 198 R N 0.462 120.967 120.500 0.009 0.000 2.075 198 R HA -0.105 4.242 4.340 0.010 0.000 0.232 198 R C 2.308 178.579 176.300 -0.049 0.000 1.126 198 R CA 0.927 57.025 56.100 -0.004 0.000 0.963 198 R CB -0.370 29.945 30.300 0.026 0.000 0.858 198 R HN 0.089 nan 8.270 nan 0.000 0.435 199 L N 1.590 122.790 121.223 -0.038 0.000 2.083 199 L HA -0.155 4.191 4.340 0.010 0.000 0.209 199 L C 2.210 178.966 176.870 -0.190 0.000 1.083 199 L CA 1.805 56.578 54.840 -0.113 0.000 0.752 199 L CB -0.498 41.551 42.059 -0.016 0.000 0.899 199 L HN 0.174 nan 8.230 nan 0.000 0.433 200 E N -1.191 118.948 120.200 -0.102 0.000 2.058 200 E HA -0.271 4.085 4.350 0.010 0.000 0.194 200 E C 2.026 178.554 176.600 -0.120 0.000 0.997 200 E CA 1.364 57.708 56.400 -0.094 0.000 0.801 200 E CB -0.020 29.652 29.700 -0.047 0.000 0.746 200 E HN 0.546 nan 8.360 nan 0.000 0.450 201 Q N -0.040 119.699 119.800 -0.102 0.000 2.084 201 Q HA -0.136 4.210 4.340 0.010 0.000 0.202 201 Q C 2.086 177.998 176.000 -0.148 0.000 0.978 201 Q CA 1.445 57.194 55.803 -0.090 0.000 0.844 201 Q CB -0.496 28.211 28.738 -0.051 0.000 0.898 201 Q HN 0.381 nan 8.270 nan 0.000 0.426 202 A N 0.683 123.344 122.820 -0.265 0.000 1.898 202 A HA -0.115 4.212 4.320 0.010 0.000 0.216 202 A C 2.266 179.437 177.584 -0.687 0.000 1.181 202 A CA 1.025 52.777 52.037 -0.476 0.000 0.620 202 A CB -0.721 17.853 19.000 -0.710 0.000 0.819 202 A HN 0.316 nan 8.150 nan 0.000 0.442 203 L N -0.208 120.609 121.223 -0.677 0.000 2.191 203 L HA -0.178 4.169 4.340 0.010 0.000 0.212 203 L C 1.961 178.768 176.870 -0.105 0.000 1.103 203 L CA 1.036 55.664 54.840 -0.354 0.000 0.769 203 L CB -0.386 41.555 42.059 -0.197 0.000 0.908 203 L HN 0.371 nan 8.230 nan 0.000 0.438 204 N N -0.720 117.918 118.700 -0.104 0.000 2.368 204 N HA -0.051 4.696 4.740 0.010 0.000 0.176 204 N C 1.196 176.702 175.510 -0.007 0.000 1.021 204 N CA 0.945 53.973 53.050 -0.036 0.000 0.888 204 N CB 0.001 38.466 38.487 -0.037 0.000 0.995 204 N HN 0.435 nan 8.380 nan 0.000 0.437 205 N N -0.565 118.127 118.700 -0.014 0.000 2.382 205 N HA 0.216 4.962 4.740 0.010 0.000 0.200 205 N C 1.350 176.904 175.510 0.072 0.000 1.122 205 N CA 0.209 53.270 53.050 0.019 0.000 0.870 205 N CB 0.716 39.205 38.487 0.004 0.000 1.176 205 N HN 0.035 nan 8.380 nan 0.000 0.474 206 A N 1.911 124.805 122.820 0.123 0.000 1.855 206 A HA -0.125 4.202 4.320 0.010 0.000 0.215 206 A C 2.046 179.825 177.584 0.325 0.000 1.191 206 A CA 1.347 53.545 52.037 0.268 0.000 0.613 206 A CB -0.336 18.918 19.000 0.423 0.000 0.829 206 A HN 0.099 nan 8.150 nan 0.000 0.442 207 K N -0.338 120.237 120.400 0.292 0.000 2.001 207 K HA -0.063 4.263 4.320 0.010 0.000 0.208 207 K C -0.879 175.822 176.600 0.170 0.000 1.048 207 K CA 1.271 57.698 56.287 0.234 0.000 0.932 207 K CB -0.716 31.896 32.500 0.186 0.000 0.715 207 K HN 0.337 nan 8.250 nan 0.000 0.437 208 P HA -0.191 nan 4.420 nan 0.000 0.220 208 P C 1.324 178.649 177.300 0.041 0.000 1.144 208 P CA 0.911 64.053 63.100 0.069 0.000 0.800 208 P CB 0.005 31.734 31.700 0.049 0.000 0.772 209 L N -1.982 119.266 121.223 0.041 0.000 2.056 209 L HA -0.018 4.329 4.340 0.010 0.000 0.207 209 L C 1.149 177.894 176.870 -0.208 0.000 1.078 209 L CA 1.512 56.297 54.840 -0.090 0.000 0.749 209 L CB -0.890 41.106 42.059 -0.106 0.000 0.901 209 L HN -0.156 nan 8.230 nan 0.000 0.433 210 Y N 0.000 120.331 120.300 0.051 0.000 2.660 210 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 210 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 210 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758