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 3l2e_1_A DATA FIRST_RESID 18 DATA SEQUENCE FKDYTREKFA KENFPDLSKH NNVMASQLTY ELYEKYWDKV TPNGVTFDKC DATA SEQUENCE IQTGVDNPGN KFYGKKTGCV FGDEYSYECY KEFFDKCIEE IHHFKPSDKH DATA SEQUENCE PAPDLDHNKL VGGVFEDKYV KSCRIRCGRS VKGVCLPPAM SRAERRLVEK DATA SEQUENCE VVSDALGGLK GDLAGKYYPL TTMNEKDQEQ LIEDHFLFEK PTGALLTTSG DATA SEQUENCE CARDWPDGRG IWHNNEKNFL VWINEEDHIR VISMQKGGDL KAVFSRFARG DATA SEQUENCE LLEVERLMKE CGHGLMHNDR LGYICTCPTN MGTVVRASVH LRLAFLEKHP DATA SEQUENCE RFDEMLGKLR LGKRGTGGES SLATDSTYDI SNWARLGKSE RELVQVLVDG DATA SEQUENCE VNLLIACDKK LEAGQSIDDM IPK 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.789 175.800 -0.019 0.000 0.967 18 F CA 0.000 58.004 58.000 0.007 0.000 1.383 18 F CB 0.000 39.015 39.000 0.024 0.000 1.145 19 K N 2.282 122.717 120.400 0.059 0.000 2.626 19 K HA 0.298 4.618 4.320 -0.000 0.000 0.223 19 K C -1.605 175.150 176.600 0.259 0.000 0.992 19 K CA -0.541 55.690 56.287 -0.093 0.000 1.024 19 K CB 1.320 33.497 32.500 -0.538 0.000 1.225 19 K HN 0.371 nan 8.250 nan 0.000 0.498 20 D N 2.235 122.900 120.400 0.442 0.000 3.134 20 D HA 0.081 4.721 4.640 -0.000 0.000 0.248 20 D C -0.156 176.362 176.300 0.363 0.000 1.273 20 D CA 0.085 54.286 54.000 0.335 0.000 0.904 20 D CB -0.201 40.736 40.800 0.229 0.000 1.089 20 D HN 0.257 nan 8.370 nan 0.000 0.478 21 Y N 0.249 120.611 120.300 0.103 0.000 2.519 21 Y HA 0.288 4.838 4.550 -0.000 0.000 0.324 21 Y C 1.226 177.177 175.900 0.085 0.000 1.214 21 Y CA -1.271 56.891 58.100 0.103 0.000 1.260 21 Y CB 0.757 39.310 38.460 0.155 0.000 1.311 21 Y HN -0.231 nan 8.280 nan 0.000 0.505 22 T N 2.433 117.103 114.554 0.192 0.000 2.884 22 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 22 T C 1.370 176.183 174.700 0.188 0.000 0.998 22 T CA -0.649 61.532 62.100 0.134 0.000 1.124 22 T CB 0.590 69.489 68.868 0.051 0.000 0.931 22 T HN 0.674 nan 8.240 nan 0.000 0.531 23 R N 2.722 123.325 120.500 0.173 0.000 2.117 23 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 23 R C 1.264 177.536 176.300 -0.047 0.000 1.143 23 R CA 1.556 57.772 56.100 0.194 0.000 0.968 23 R CB -0.232 30.292 30.300 0.373 0.000 0.863 23 R HN 0.563 nan 8.270 nan 0.000 0.444 24 E N 1.567 121.775 120.200 0.014 0.000 2.031 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 24 E C 1.838 178.436 176.600 -0.004 0.000 0.994 24 E CA 1.515 57.900 56.400 -0.026 0.000 0.800 24 E CB -0.324 29.379 29.700 0.005 0.000 0.752 24 E HN 0.507 nan 8.360 nan 0.000 0.447 25 K N -0.124 120.309 120.400 0.054 0.000 2.148 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 25 K C 2.107 178.823 176.600 0.193 0.000 1.050 25 K CA 0.650 56.983 56.287 0.076 0.000 0.942 25 K CB -0.178 32.306 32.500 -0.027 0.000 0.724 25 K HN -0.008 nan 8.250 nan 0.000 0.446 26 F N 1.273 121.265 119.950 0.070 0.000 2.084 26 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 26 F C 2.089 177.740 175.800 -0.249 0.000 1.111 26 F CA 1.458 59.448 58.000 -0.017 0.000 1.224 26 F CB -0.639 38.293 39.000 -0.114 0.000 0.991 26 F HN 0.080 nan 8.300 nan 0.000 0.471 27 A N 0.417 122.917 122.820 -0.534 0.000 1.917 27 A HA -0.318 4.001 4.320 -0.000 0.000 0.219 27 A C 2.152 179.780 177.584 0.073 0.000 1.182 27 A CA 2.268 54.015 52.037 -0.482 0.000 0.633 27 A CB -0.952 17.722 19.000 -0.543 0.000 0.819 27 A HN 0.424 nan 8.150 nan 0.000 0.448 28 K N 0.627 121.105 120.400 0.129 0.000 2.034 28 K HA -0.201 4.118 4.320 -0.000 0.000 0.214 28 K C 1.533 178.114 176.600 -0.032 0.000 1.051 28 K CA 2.361 58.678 56.287 0.050 0.000 0.931 28 K CB -0.521 31.970 32.500 -0.015 0.000 0.715 28 K HN 0.614 nan 8.250 nan 0.000 0.446 29 E N -0.858 119.286 120.200 -0.094 0.000 2.502 29 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 29 E C 0.535 176.967 176.600 -0.281 0.000 1.062 29 E CA 0.459 56.773 56.400 -0.142 0.000 0.867 29 E CB -0.016 29.665 29.700 -0.032 0.000 0.888 29 E HN 0.378 nan 8.360 nan 0.000 0.510 30 N N -0.072 118.431 118.700 -0.328 0.000 2.238 30 N HA 0.031 4.771 4.740 -0.000 0.000 0.235 30 N C -0.976 174.523 175.510 -0.019 0.000 1.209 30 N CA -0.321 52.590 53.050 -0.231 0.000 0.879 30 N CB 0.337 38.592 38.487 -0.386 0.000 1.136 30 N HN -0.043 nan 8.380 nan 0.000 0.517 31 F N 2.747 122.590 119.950 -0.178 0.000 2.420 31 F HA 0.506 5.033 4.527 -0.000 0.000 0.352 31 F C -1.956 173.639 175.800 -0.342 0.000 1.108 31 F CA -2.294 55.475 58.000 -0.385 0.000 1.162 31 F CB 0.456 39.406 39.000 -0.083 0.000 1.118 31 F HN 0.055 nan 8.300 nan 0.000 0.510 32 P HA 0.060 nan 4.420 nan 0.000 0.271 32 P C -1.180 175.596 177.300 -0.873 0.000 1.218 32 P CA -0.227 62.402 63.100 -0.785 0.000 0.780 32 P CB 0.813 32.087 31.700 -0.711 0.000 0.901 33 D N 2.199 122.307 120.400 -0.487 0.000 2.339 33 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 33 D C 0.560 176.603 176.300 -0.428 0.000 1.183 33 D CA -0.190 53.598 54.000 -0.353 0.000 0.859 33 D CB 0.318 41.018 40.800 -0.167 0.000 1.067 33 D HN 0.258 nan 8.370 nan 0.000 0.484 34 L N 3.084 124.044 121.223 -0.439 0.000 2.769 34 L HA 0.046 4.386 4.340 -0.000 0.000 0.240 34 L C 2.247 179.037 176.870 -0.132 0.000 1.163 34 L CA -0.249 54.288 54.840 -0.506 0.000 0.962 34 L CB -0.067 41.725 42.059 -0.444 0.000 1.258 34 L HN 0.313 nan 8.230 nan 0.000 0.513 35 S N 1.864 117.529 115.700 -0.059 0.000 2.393 35 S HA -0.283 4.187 4.470 -0.000 0.000 0.235 35 S C 1.567 176.206 174.600 0.064 0.000 1.061 35 S CA 1.803 60.012 58.200 0.016 0.000 1.129 35 S CB -0.074 63.133 63.200 0.010 0.000 1.011 35 S HN 0.508 nan 8.310 nan 0.000 0.436 36 K N 0.498 120.968 120.400 0.118 0.000 2.500 36 K HA 0.215 4.535 4.320 -0.000 0.000 0.206 36 K C -0.506 176.189 176.600 0.159 0.000 1.034 36 K CA -0.171 56.183 56.287 0.112 0.000 1.179 36 K CB 0.174 32.719 32.500 0.074 0.000 0.884 36 K HN 0.496 nan 8.250 nan 0.000 0.493 37 H N 0.358 119.420 119.070 -0.014 0.000 2.502 37 H HA 0.223 4.779 4.556 -0.000 0.000 0.338 37 H C -0.344 174.987 175.328 0.005 0.000 1.155 37 H CA -0.777 55.266 56.048 -0.008 0.000 1.237 37 H CB 0.978 30.726 29.762 -0.023 0.000 1.534 37 H HN 0.018 nan 8.280 nan 0.000 0.523 38 N N 2.208 120.970 118.700 0.103 0.000 2.725 38 N HA 0.062 4.801 4.740 -0.000 0.000 0.248 38 N C -1.658 173.892 175.510 0.068 0.000 1.402 38 N CA -0.491 52.601 53.050 0.070 0.000 0.766 38 N CB 0.112 38.622 38.487 0.038 0.000 1.223 38 N HN 0.791 nan 8.380 nan 0.000 0.515 39 N N -0.802 117.951 118.700 0.087 0.000 2.591 39 N HA 0.202 4.942 4.740 -0.000 0.000 0.263 39 N C 0.705 176.262 175.510 0.079 0.000 1.308 39 N CA -0.778 52.316 53.050 0.073 0.000 0.837 39 N CB 1.001 39.530 38.487 0.071 0.000 1.548 39 N HN -0.212 nan 8.380 nan 0.000 0.493 40 V N 0.002 119.954 119.914 0.063 0.000 2.231 40 V HA -0.315 3.804 4.120 -0.000 0.000 0.250 40 V C 2.484 178.627 176.094 0.082 0.000 1.058 40 V CA 2.292 64.626 62.300 0.058 0.000 1.022 40 V CB -0.743 31.100 31.823 0.033 0.000 0.640 40 V HN 0.844 nan 8.190 nan 0.000 0.445 41 M N 0.579 120.249 119.600 0.116 0.000 2.103 41 M HA -0.268 4.212 4.480 -0.000 0.000 0.255 41 M C 1.992 178.420 176.300 0.213 0.000 1.074 41 M CA 2.899 58.343 55.300 0.239 0.000 1.090 41 M CB -0.914 31.811 32.600 0.209 0.000 1.325 41 M HN 0.395 nan 8.290 nan 0.000 0.403 42 A N -1.554 121.344 122.820 0.129 0.000 2.206 42 A HA 0.025 4.345 4.320 -0.000 0.000 0.211 42 A C 2.077 179.722 177.584 0.101 0.000 1.158 42 A CA 1.475 53.562 52.037 0.083 0.000 0.761 42 A CB -0.400 18.652 19.000 0.086 0.000 0.801 42 A HN 0.629 nan 8.150 nan 0.000 0.473 43 S N -0.837 114.932 115.700 0.115 0.000 2.497 43 S HA 0.012 4.481 4.470 -0.000 0.000 0.221 43 S C 1.633 176.309 174.600 0.127 0.000 1.037 43 S CA 0.254 58.517 58.200 0.106 0.000 0.920 43 S CB 0.110 63.361 63.200 0.085 0.000 0.800 43 S HN 0.571 nan 8.310 nan 0.000 0.505 44 Q N 0.384 120.274 119.800 0.150 0.000 2.319 44 Q HA 0.296 4.636 4.340 -0.000 0.000 0.209 44 Q C -0.052 176.135 176.000 0.313 0.000 0.884 44 Q CA 0.011 55.912 55.803 0.163 0.000 0.938 44 Q CB -0.082 28.672 28.738 0.025 0.000 1.098 44 Q HN 0.343 nan 8.270 nan 0.000 0.517 45 L N 3.033 124.490 121.223 0.390 0.000 2.295 45 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 45 L C -0.008 177.082 176.870 0.367 0.000 1.079 45 L CA 0.147 55.260 54.840 0.454 0.000 0.830 45 L CB 0.508 42.779 42.059 0.355 0.000 1.200 45 L HN 0.024 nan 8.230 nan 0.000 0.438 46 T N 0.992 115.742 114.554 0.328 0.000 2.927 46 T HA 0.153 4.502 4.350 -0.000 0.000 0.281 46 T C 0.872 175.722 174.700 0.249 0.000 0.998 46 T CA -0.309 61.944 62.100 0.255 0.000 1.019 46 T CB 0.616 69.576 68.868 0.154 0.000 1.061 46 T HN 0.475 nan 8.240 nan 0.000 0.518 47 Y N 1.066 121.308 120.300 -0.096 0.000 2.274 47 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 47 Y C 2.151 177.950 175.900 -0.168 0.000 1.145 47 Y CA 1.674 59.489 58.100 -0.475 0.000 1.203 47 Y CB -0.552 37.450 38.460 -0.763 0.000 0.984 47 Y HN 0.787 nan 8.280 nan 0.000 0.533 48 E N 0.205 120.264 120.200 -0.235 0.000 2.051 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 48 E C 2.300 178.752 176.600 -0.247 0.000 0.991 48 E CA 1.581 57.812 56.400 -0.282 0.000 0.799 48 E CB -0.532 29.086 29.700 -0.137 0.000 0.748 48 E HN 0.476 nan 8.360 nan 0.000 0.449 49 L N -0.415 120.751 121.223 -0.095 0.000 2.046 49 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 49 L C 2.296 179.087 176.870 -0.131 0.000 1.077 49 L CA 1.296 56.083 54.840 -0.088 0.000 0.747 49 L CB -0.413 41.746 42.059 0.166 0.000 0.896 49 L HN 0.225 nan 8.230 nan 0.000 0.432 50 Y N 1.039 121.301 120.300 -0.063 0.000 2.070 50 Y HA -0.354 4.196 4.550 -0.000 0.000 0.280 50 Y C 2.657 178.519 175.900 -0.063 0.000 1.148 50 Y CA 2.121 60.251 58.100 0.050 0.000 1.125 50 Y CB -0.356 38.318 38.460 0.356 0.000 0.975 50 Y HN 0.196 nan 8.280 nan 0.000 0.492 51 E N 0.003 120.015 120.200 -0.313 0.000 2.187 51 E HA -0.306 4.043 4.350 -0.000 0.000 0.199 51 E C 2.266 178.739 176.600 -0.212 0.000 1.004 51 E CA 1.777 57.952 56.400 -0.375 0.000 0.813 51 E CB -0.193 29.135 29.700 -0.619 0.000 0.736 51 E HN 0.447 nan 8.360 nan 0.000 0.468 52 K N -0.843 119.374 120.400 -0.305 0.000 2.098 52 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 52 K C 1.212 177.638 176.600 -0.290 0.000 1.051 52 K CA 1.022 57.094 56.287 -0.357 0.000 0.957 52 K CB 0.079 32.204 32.500 -0.624 0.000 0.738 52 K HN 0.289 nan 8.250 nan 0.000 0.447 53 Y N -1.533 118.587 120.300 -0.299 0.000 2.444 53 Y HA -0.016 4.534 4.550 -0.000 0.000 0.249 53 Y C 1.628 177.307 175.900 -0.369 0.000 1.134 53 Y CA -0.612 57.247 58.100 -0.401 0.000 1.261 53 Y CB 0.199 38.128 38.460 -0.885 0.000 1.143 53 Y HN 0.283 nan 8.280 nan 0.000 0.523 54 W N 3.060 124.120 121.300 -0.400 0.000 2.321 54 W HA -0.259 4.401 4.660 -0.000 0.000 0.306 54 W C 1.093 177.572 176.519 -0.068 0.000 1.217 54 W CA 2.311 59.418 57.345 -0.396 0.000 1.257 54 W CB -0.110 28.933 29.460 -0.694 0.000 1.145 54 W HN 0.173 nan 8.180 nan 0.000 0.509 55 D N -0.259 119.695 120.400 -0.744 0.000 2.501 55 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 55 D C -0.250 175.847 176.300 -0.338 0.000 1.198 55 D CA -0.233 53.206 54.000 -0.935 0.000 0.830 55 D CB -0.676 39.282 40.800 -1.403 0.000 1.014 55 D HN 0.102 nan 8.370 nan 0.000 0.496 56 K N 0.531 120.876 120.400 -0.092 0.000 2.172 56 K HA 0.490 4.809 4.320 -0.000 0.000 0.276 56 K C -1.158 175.514 176.600 0.121 0.000 1.013 56 K CA -0.610 55.701 56.287 0.040 0.000 0.913 56 K CB 1.499 34.095 32.500 0.160 0.000 1.055 56 K HN -0.147 nan 8.250 nan 0.000 0.461 57 V N 2.765 122.696 119.914 0.029 0.000 2.709 57 V HA 0.221 4.340 4.120 -0.000 0.000 0.308 57 V C 0.078 176.166 176.094 -0.009 0.000 1.062 57 V CA -1.102 61.233 62.300 0.058 0.000 0.901 57 V CB 1.661 33.488 31.823 0.007 0.000 1.003 57 V HN 1.015 nan 8.190 nan 0.000 0.425 58 T N 1.719 116.294 114.554 0.034 0.000 2.860 58 T HA 0.225 4.575 4.350 -0.000 0.000 0.299 58 T C -1.613 173.053 174.700 -0.057 0.000 1.045 58 T CA -1.266 60.819 62.100 -0.024 0.000 1.071 58 T CB 0.908 69.847 68.868 0.118 0.000 0.985 58 T HN 0.493 nan 8.240 nan 0.000 0.537 59 P HA -0.049 nan 4.420 nan 0.000 0.225 59 P C 0.554 177.836 177.300 -0.030 0.000 1.141 59 P CA 0.860 63.838 63.100 -0.203 0.000 0.774 59 P CB -0.042 31.334 31.700 -0.540 0.000 0.760 60 N N -2.055 116.689 118.700 0.074 0.000 2.235 60 N HA 0.174 4.914 4.740 -0.000 0.000 0.231 60 N C 1.112 176.675 175.510 0.089 0.000 1.177 60 N CA 0.661 53.776 53.050 0.108 0.000 0.874 60 N CB 0.493 39.086 38.487 0.176 0.000 1.097 60 N HN 0.087 nan 8.380 nan 0.000 0.518 61 G N 0.204 109.044 108.800 0.067 0.000 2.159 61 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.256 61 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.256 61 G C 0.029 174.986 174.900 0.095 0.000 0.977 61 G CA 0.090 45.228 45.100 0.063 0.000 0.652 61 G HN 0.189 nan 8.290 nan 0.000 0.531 62 V N 2.475 122.472 119.914 0.139 0.000 2.521 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 62 V C 1.322 177.554 176.094 0.230 0.000 1.034 62 V CA 0.566 62.977 62.300 0.185 0.000 1.045 62 V CB 0.806 32.773 31.823 0.240 0.000 0.974 62 V HN 0.711 nan 8.190 nan 0.000 0.480 63 T N 1.773 116.439 114.554 0.185 0.000 2.881 63 T HA 0.367 4.717 4.350 -0.000 0.000 0.278 63 T C 0.729 175.525 174.700 0.160 0.000 0.982 63 T CA -0.385 61.827 62.100 0.187 0.000 0.989 63 T CB 0.935 69.857 68.868 0.090 0.000 1.058 63 T HN 0.325 nan 8.240 nan 0.000 0.529 64 F N 0.640 120.499 119.950 -0.150 0.000 2.206 64 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 64 F C 1.931 177.610 175.800 -0.202 0.000 1.090 64 F CA 1.256 58.961 58.000 -0.491 0.000 1.323 64 F CB -0.439 38.232 39.000 -0.548 0.000 1.028 64 F HN 0.600 nan 8.300 nan 0.000 0.492 65 D N 0.101 120.481 120.400 -0.034 0.000 2.178 65 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 65 D C 2.115 178.357 176.300 -0.097 0.000 0.974 65 D CA 0.927 54.895 54.000 -0.054 0.000 0.841 65 D CB -0.142 40.731 40.800 0.122 0.000 0.953 65 D HN 0.182 nan 8.370 nan 0.000 0.478 66 K N 0.904 121.283 120.400 -0.035 0.000 2.063 66 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 66 K C 2.031 178.613 176.600 -0.031 0.000 1.048 66 K CA 1.073 57.358 56.287 -0.004 0.000 0.928 66 K CB -0.495 32.039 32.500 0.056 0.000 0.713 66 K HN 0.093 nan 8.250 nan 0.000 0.442 67 C N 0.250 119.502 119.300 -0.081 0.000 2.425 67 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 67 C C 2.322 177.224 174.990 -0.147 0.000 1.280 67 C CA 0.792 59.782 59.018 -0.047 0.000 1.744 67 C CB -0.919 26.809 27.740 -0.020 0.000 1.989 67 C HN 0.701 nan 8.230 nan 0.000 0.491 68 I N -1.247 119.117 120.570 -0.342 0.000 3.956 68 I HA 0.131 4.301 4.170 -0.000 0.000 0.333 68 I C 2.178 178.198 176.117 -0.161 0.000 1.302 68 I CA 0.488 61.609 61.300 -0.299 0.000 1.122 68 I CB -0.570 37.103 38.000 -0.544 0.000 1.013 68 I HN 0.074 nan 8.210 nan 0.000 0.405 69 Q N 1.793 121.521 119.800 -0.120 0.000 2.112 69 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 69 Q C 2.295 178.275 176.000 -0.034 0.000 0.987 69 Q CA 3.011 58.776 55.803 -0.064 0.000 0.858 69 Q CB -0.769 27.948 28.738 -0.034 0.000 0.905 69 Q HN 0.556 nan 8.270 nan 0.000 0.420 70 T N -1.394 113.144 114.554 -0.026 0.000 2.759 70 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 70 T C 1.590 176.289 174.700 -0.003 0.000 1.042 70 T CA 1.666 63.759 62.100 -0.013 0.000 1.140 70 T CB -0.681 68.180 68.868 -0.011 0.000 0.864 70 T HN 0.543 nan 8.240 nan 0.000 0.455 71 G N 0.359 109.163 108.800 0.006 0.000 2.408 71 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.217 71 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.217 71 G C 1.700 176.675 174.900 0.125 0.000 1.150 71 G CA 1.004 46.133 45.100 0.050 0.000 0.776 71 G HN 0.500 nan 8.290 nan 0.000 0.542 72 V N 1.440 121.396 119.914 0.070 0.000 2.261 72 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 72 V C 2.432 178.633 176.094 0.179 0.000 1.047 72 V CA 2.158 64.538 62.300 0.133 0.000 1.015 72 V CB -0.464 31.341 31.823 -0.030 0.000 0.642 72 V HN 0.228 nan 8.190 nan 0.000 0.446 73 D N 0.024 120.453 120.400 0.049 0.000 2.310 73 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 73 D C 0.830 177.113 176.300 -0.029 0.000 0.965 73 D CA 0.779 54.785 54.000 0.010 0.000 0.879 73 D CB -0.196 40.601 40.800 -0.005 0.000 0.921 73 D HN 0.405 nan 8.370 nan 0.000 0.510 74 N N 0.764 119.440 118.700 -0.040 0.000 2.918 74 N HA 0.110 4.850 4.740 -0.000 0.000 0.270 74 N C -1.951 173.462 175.510 -0.161 0.000 1.536 74 N CA -1.005 51.996 53.050 -0.082 0.000 0.877 74 N CB 1.835 40.290 38.487 -0.052 0.000 1.190 74 N HN 0.049 nan 8.380 nan 0.000 0.492 75 P HA -0.100 nan 4.420 nan 0.000 0.217 75 P C 0.679 177.826 177.300 -0.255 0.000 1.148 75 P CA 1.055 63.733 63.100 -0.703 0.000 0.828 75 P CB 0.307 31.475 31.700 -0.887 0.000 0.783 76 G N 1.458 110.188 108.800 -0.117 0.000 3.000 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 76 G C -0.081 174.840 174.900 0.035 0.000 1.114 76 G CA -0.188 44.917 45.100 0.008 0.000 0.902 76 G HN 0.557 nan 8.290 nan 0.000 0.564 77 N N 1.050 119.829 118.700 0.131 0.000 2.366 77 N HA 0.303 5.042 4.740 -0.000 0.000 0.277 77 N C 0.787 176.330 175.510 0.054 0.000 1.275 77 N CA -0.416 52.697 53.050 0.105 0.000 0.964 77 N CB 0.966 39.569 38.487 0.194 0.000 1.167 77 N HN 0.572 nan 8.380 nan 0.000 0.568 78 K N -0.976 119.387 120.400 -0.061 0.000 2.476 78 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 78 K C 0.339 176.731 176.600 -0.346 0.000 1.025 78 K CA 0.300 56.465 56.287 -0.204 0.000 1.138 78 K CB -0.067 32.248 32.500 -0.307 0.000 0.860 78 K HN 0.393 nan 8.250 nan 0.000 0.515 79 F N -0.569 119.307 119.950 -0.125 0.000 2.419 79 F HA 0.138 4.665 4.527 -0.000 0.000 0.283 79 F C 0.612 176.293 175.800 -0.199 0.000 1.044 79 F CA -0.378 57.488 58.000 -0.224 0.000 1.376 79 F CB -0.045 38.713 39.000 -0.405 0.000 1.131 79 F HN -0.153 nan 8.300 nan 0.000 0.585 80 Y N 0.923 121.335 120.300 0.186 0.000 2.379 80 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 80 Y C 1.011 176.943 175.900 0.052 0.000 1.238 80 Y CA -1.026 57.131 58.100 0.094 0.000 1.405 80 Y CB -0.236 38.263 38.460 0.065 0.000 1.310 80 Y HN -0.052 nan 8.280 nan 0.000 0.569 81 G N 1.579 110.506 108.800 0.212 0.000 2.415 81 G HA2 0.164 4.124 3.960 -0.000 0.000 0.269 81 G HA3 0.164 4.124 3.960 -0.000 0.000 0.269 81 G C -0.639 174.316 174.900 0.091 0.000 1.209 81 G CA -0.905 44.264 45.100 0.116 0.000 0.835 81 G HN 0.625 nan 8.290 nan 0.000 0.534 82 K N 1.859 122.299 120.400 0.065 0.000 2.404 82 K HA -0.045 4.275 4.320 -0.000 0.000 0.271 82 K C 0.515 177.136 176.600 0.036 0.000 1.130 82 K CA 0.310 56.627 56.287 0.051 0.000 1.181 82 K CB 0.194 32.722 32.500 0.047 0.000 0.840 82 K HN 0.323 nan 8.250 nan 0.000 0.483 83 K N 2.552 122.969 120.400 0.030 0.000 2.117 83 K HA 0.074 4.394 4.320 -0.000 0.000 0.240 83 K C 1.224 177.831 176.600 0.011 0.000 1.031 83 K CA -0.367 55.925 56.287 0.009 0.000 0.909 83 K CB 0.431 32.928 32.500 -0.004 0.000 1.097 83 K HN 0.451 nan 8.250 nan 0.000 0.492 84 T N -0.050 114.503 114.554 -0.002 0.000 2.732 84 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 84 T C 1.038 175.755 174.700 0.029 0.000 1.040 84 T CA 1.560 63.661 62.100 0.003 0.000 1.145 84 T CB -0.461 68.394 68.868 -0.022 0.000 0.866 84 T HN 0.852 nan 8.240 nan 0.000 0.427 85 G N 1.134 109.947 108.800 0.022 0.000 2.147 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 85 G C 0.277 175.207 174.900 0.050 0.000 1.005 85 G CA 0.099 45.221 45.100 0.037 0.000 0.713 85 G HN 1.137 nan 8.290 nan 0.000 0.515 86 C N -3.030 116.300 119.300 0.050 0.000 3.292 86 C HA 0.874 5.333 4.460 -0.000 0.000 0.338 86 C C -0.446 174.566 174.990 0.038 0.000 1.323 86 C CA -0.695 58.371 59.018 0.080 0.000 1.232 86 C CB 1.824 29.692 27.740 0.213 0.000 1.517 86 C HN 1.080 nan 8.230 nan 0.000 0.470 87 V N 0.451 120.400 119.914 0.057 0.000 3.087 87 V HA 0.600 4.719 4.120 -0.000 0.000 0.306 87 V C -1.126 174.967 176.094 -0.001 0.000 1.187 87 V CA -0.364 61.901 62.300 -0.058 0.000 0.999 87 V CB 2.275 34.098 31.823 0.001 0.000 1.049 87 V HN 0.852 nan 8.190 nan 0.000 0.431 88 F N 2.031 122.013 119.950 0.053 0.000 2.394 88 F HA 0.510 5.037 4.527 -0.000 0.000 0.340 88 F C 1.381 177.215 175.800 0.056 0.000 1.105 88 F CA 0.249 58.255 58.000 0.011 0.000 1.124 88 F CB 1.796 40.721 39.000 -0.124 0.000 1.145 88 F HN 0.645 nan 8.300 nan 0.000 0.505 89 G N 1.023 110.009 108.800 0.309 0.000 2.545 89 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 89 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 89 G C -0.360 174.642 174.900 0.169 0.000 1.144 89 G CA 0.385 45.610 45.100 0.208 0.000 0.813 89 G HN 0.664 nan 8.290 nan 0.000 0.531 90 D N -1.984 118.515 120.400 0.165 0.000 2.825 90 D HA 0.106 4.746 4.640 -0.000 0.000 0.327 90 D C 1.066 177.336 176.300 -0.051 0.000 1.277 90 D CA -0.281 53.762 54.000 0.073 0.000 0.950 90 D CB -0.061 40.805 40.800 0.111 0.000 1.438 90 D HN 0.129 nan 8.370 nan 0.000 0.526 91 E N -0.617 119.460 120.200 -0.205 0.000 2.338 91 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 91 E C 0.866 177.231 176.600 -0.393 0.000 1.007 91 E CA 0.988 57.168 56.400 -0.367 0.000 0.849 91 E CB -0.492 28.931 29.700 -0.462 0.000 0.774 91 E HN 0.583 nan 8.360 nan 0.000 0.506 92 Y N 1.147 121.418 120.300 -0.049 0.000 2.517 92 Y HA 0.079 4.629 4.550 -0.000 0.000 0.281 92 Y C 2.634 178.479 175.900 -0.091 0.000 1.125 92 Y CA 0.421 58.480 58.100 -0.067 0.000 1.283 92 Y CB 0.434 38.861 38.460 -0.054 0.000 1.042 92 Y HN 0.021 nan 8.280 nan 0.000 0.547 93 S N -0.033 115.728 115.700 0.103 0.000 2.370 93 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 93 S C 1.747 176.472 174.600 0.208 0.000 1.033 93 S CA 1.636 59.983 58.200 0.245 0.000 1.011 93 S CB -0.598 62.871 63.200 0.449 0.000 0.852 93 S HN 0.620 nan 8.310 nan 0.000 0.457 94 Y N 2.891 123.059 120.300 -0.221 0.000 2.049 94 Y HA -0.269 4.281 4.550 -0.000 0.000 0.277 94 Y C 2.578 178.509 175.900 0.053 0.000 1.143 94 Y CA 2.263 60.226 58.100 -0.228 0.000 1.115 94 Y CB -0.566 37.540 38.460 -0.590 0.000 0.975 94 Y HN 0.403 nan 8.280 nan 0.000 0.487 95 E N -0.553 119.431 120.200 -0.359 0.000 2.110 95 E HA -0.255 4.094 4.350 -0.000 0.000 0.193 95 E C 2.369 178.768 176.600 -0.335 0.000 0.988 95 E CA 1.339 57.483 56.400 -0.427 0.000 0.804 95 E CB -1.146 28.512 29.700 -0.070 0.000 0.745 95 E HN 0.519 nan 8.360 nan 0.000 0.458 96 C N 0.388 119.497 119.300 -0.319 0.000 2.413 96 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 96 C C 1.110 175.615 174.990 -0.808 0.000 1.248 96 C CA 0.583 59.278 59.018 -0.538 0.000 1.742 96 C CB -0.951 26.352 27.740 -0.728 0.000 2.017 96 C HN 0.532 nan 8.230 nan 0.000 0.481 97 Y N 0.122 120.246 120.300 -0.293 0.000 2.685 97 Y HA 0.275 4.825 4.550 -0.000 0.000 0.339 97 Y C 1.458 177.206 175.900 -0.254 0.000 0.961 97 Y CA -0.293 57.315 58.100 -0.821 0.000 1.330 97 Y CB -0.425 37.762 38.460 -0.454 0.000 1.269 97 Y HN 0.202 nan 8.280 nan 0.000 0.566 98 K N 1.443 121.759 120.400 -0.140 0.000 2.063 98 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 98 K C 1.693 178.413 176.600 0.199 0.000 1.048 98 K CA 1.966 58.183 56.287 -0.118 0.000 0.928 98 K CB 0.132 32.497 32.500 -0.224 0.000 0.713 98 K HN 0.582 nan 8.250 nan 0.000 0.442 99 E N -0.729 119.684 120.200 0.355 0.000 2.338 99 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 99 E C 1.633 178.482 176.600 0.415 0.000 1.007 99 E CA 0.511 57.129 56.400 0.362 0.000 0.849 99 E CB -0.041 29.857 29.700 0.329 0.000 0.774 99 E HN 0.345 nan 8.360 nan 0.000 0.506 100 F N -0.284 119.869 119.950 0.339 0.000 2.147 100 F HA -0.013 4.514 4.527 -0.000 0.000 0.291 100 F C 1.487 177.402 175.800 0.192 0.000 1.093 100 F CA 0.965 59.098 58.000 0.221 0.000 1.263 100 F CB -0.419 38.667 39.000 0.144 0.000 1.036 100 F HN -0.043 nan 8.300 nan 0.000 0.481 101 F N 1.292 121.389 119.950 0.246 0.000 2.293 101 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 101 F C 2.135 178.063 175.800 0.214 0.000 1.086 101 F CA 1.367 59.481 58.000 0.190 0.000 1.375 101 F CB -0.943 38.416 39.000 0.599 0.000 1.045 101 F HN 0.010 nan 8.300 nan 0.000 0.516 102 D N 0.076 120.724 120.400 0.413 0.000 2.178 102 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 102 D C 2.048 178.476 176.300 0.214 0.000 0.980 102 D CA 1.105 55.309 54.000 0.341 0.000 0.842 102 D CB -0.175 40.797 40.800 0.287 0.000 0.948 102 D HN 0.297 nan 8.370 nan 0.000 0.472 103 K N -0.189 120.283 120.400 0.120 0.000 2.167 103 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 103 K C 2.273 178.902 176.600 0.049 0.000 1.052 103 K CA 0.498 56.833 56.287 0.079 0.000 0.956 103 K CB -0.168 32.364 32.500 0.054 0.000 0.735 103 K HN 0.166 nan 8.250 nan 0.000 0.451 104 C N 1.684 120.961 119.300 -0.040 0.000 2.436 104 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 104 C C 2.632 177.695 174.990 0.122 0.000 1.241 104 C CA 0.351 59.360 59.018 -0.015 0.000 1.721 104 C CB -0.747 26.935 27.740 -0.097 0.000 2.043 104 C HN 0.389 nan 8.230 nan 0.000 0.472 105 I N 0.830 121.527 120.570 0.211 0.000 2.185 105 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 105 I C 2.708 179.007 176.117 0.302 0.000 1.088 105 I CA 2.008 63.479 61.300 0.286 0.000 1.347 105 I CB -0.616 37.562 38.000 0.295 0.000 1.041 105 I HN 0.526 nan 8.210 nan 0.000 0.415 106 E N 0.783 121.135 120.200 0.254 0.000 2.072 106 E HA -0.291 4.058 4.350 -0.000 0.000 0.191 106 E C 2.105 178.852 176.600 0.245 0.000 0.985 106 E CA 1.394 57.947 56.400 0.255 0.000 0.801 106 E CB 0.009 29.829 29.700 0.199 0.000 0.750 106 E HN 0.458 nan 8.360 nan 0.000 0.452 107 E N 0.263 120.570 120.200 0.178 0.000 2.077 107 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 107 E C 2.049 178.693 176.600 0.075 0.000 0.989 107 E CA 1.265 57.759 56.400 0.158 0.000 0.800 107 E CB -0.043 29.720 29.700 0.105 0.000 0.746 107 E HN 0.347 nan 8.360 nan 0.000 0.452 108 I N -0.508 120.077 120.570 0.025 0.000 2.333 108 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 108 I C 1.431 177.323 176.117 -0.374 0.000 1.106 108 I CA 1.173 62.375 61.300 -0.164 0.000 1.411 108 I CB -0.074 37.837 38.000 -0.148 0.000 1.082 108 I HN 0.193 nan 8.210 nan 0.000 0.420 109 H N -1.634 117.389 119.070 -0.079 0.000 2.893 109 H HA 0.211 4.766 4.556 -0.000 0.000 0.270 109 H C -0.279 175.171 175.328 0.204 0.000 1.095 109 H CA -0.236 55.796 56.048 -0.027 0.000 1.186 109 H CB 0.139 29.892 29.762 -0.015 0.000 1.562 109 H HN 0.247 nan 8.280 nan 0.000 0.536 110 H N -0.825 118.499 119.070 0.424 0.000 2.655 110 H HA -0.235 4.321 4.556 -0.000 0.000 0.313 110 H C -0.779 174.766 175.328 0.362 0.000 1.141 110 H CA 0.338 56.581 56.048 0.325 0.000 1.138 110 H CB -1.700 28.218 29.762 0.261 0.000 1.446 110 H HN 0.303 nan 8.280 nan 0.000 0.415 111 F N 1.850 121.960 119.950 0.268 0.000 2.366 111 F HA 0.341 4.868 4.527 -0.000 0.000 0.366 111 F C 0.218 176.106 175.800 0.147 0.000 1.096 111 F CA -0.913 57.199 58.000 0.185 0.000 1.060 111 F CB 0.510 39.591 39.000 0.134 0.000 1.282 111 F HN -0.074 nan 8.300 nan 0.000 0.450 112 K N 6.542 126.841 120.400 -0.168 0.000 2.319 112 K HA 0.125 4.445 4.320 -0.000 0.000 0.265 112 K C -1.719 174.795 176.600 -0.144 0.000 1.000 112 K CA -1.160 55.071 56.287 -0.093 0.000 0.943 112 K CB 0.485 32.935 32.500 -0.083 0.000 0.950 112 K HN 0.327 nan 8.250 nan 0.000 0.485 113 P HA -0.262 nan 4.420 nan 0.000 0.217 113 P C 0.919 178.212 177.300 -0.011 0.000 1.151 113 P CA 1.585 64.717 63.100 0.053 0.000 0.849 113 P CB 0.179 31.930 31.700 0.086 0.000 0.787 114 S N -2.473 113.189 115.700 -0.064 0.000 2.414 114 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 114 S C 0.878 175.402 174.600 -0.128 0.000 1.022 114 S CA 0.326 58.489 58.200 -0.061 0.000 0.958 114 S CB -1.025 62.148 63.200 -0.044 0.000 0.797 114 S HN 0.082 nan 8.310 nan 0.000 0.493 115 D N 2.642 122.855 120.400 -0.311 0.000 2.515 115 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 115 D C -0.117 176.024 176.300 -0.265 0.000 1.157 115 D CA 0.931 54.637 54.000 -0.489 0.000 0.871 115 D CB 0.430 40.485 40.800 -1.241 0.000 1.200 115 D HN 0.393 nan 8.370 nan 0.000 0.466 116 K N 0.927 121.339 120.400 0.021 0.000 2.375 116 K HA 0.283 4.602 4.320 -0.000 0.000 0.249 116 K C -0.694 176.154 176.600 0.413 0.000 0.942 116 K CA -0.813 55.623 56.287 0.249 0.000 0.806 116 K CB 2.105 34.678 32.500 0.122 0.000 1.227 116 K HN 0.400 nan 8.250 nan 0.000 0.430 117 H N 3.035 122.269 119.070 0.274 0.000 2.467 117 H HA 0.305 4.861 4.556 -0.000 0.000 0.326 117 H C -2.216 173.159 175.328 0.079 0.000 1.094 117 H CA -1.507 54.618 56.048 0.129 0.000 1.253 117 H CB 1.041 30.765 29.762 -0.063 0.000 1.439 117 H HN 0.334 nan 8.280 nan 0.000 0.479 118 P HA 0.190 nan 4.420 nan 0.000 0.277 118 P C -0.632 176.630 177.300 -0.063 0.000 1.276 118 P CA -0.635 62.383 63.100 -0.136 0.000 0.788 118 P CB 0.512 32.121 31.700 -0.151 0.000 1.114 119 A N 0.548 123.368 122.820 -0.001 0.000 2.429 119 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 119 A C -2.005 175.607 177.584 0.046 0.000 1.088 119 A CA -0.869 51.185 52.037 0.028 0.000 0.784 119 A CB -1.803 17.195 19.000 -0.004 0.000 1.038 119 A HN 0.420 nan 8.150 nan 0.000 0.501 120 P HA 0.247 nan 4.420 nan 0.000 0.268 120 P C -0.978 176.389 177.300 0.113 0.000 1.205 120 P CA 0.281 63.472 63.100 0.152 0.000 0.771 120 P CB 0.490 32.302 31.700 0.186 0.000 0.858 121 D N 2.481 122.975 120.400 0.155 0.000 2.375 121 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 121 D C -0.493 175.934 176.300 0.212 0.000 1.361 121 D CA -0.241 53.841 54.000 0.136 0.000 0.995 121 D CB 0.442 41.306 40.800 0.107 0.000 1.312 121 D HN 0.163 nan 8.370 nan 0.000 0.576 122 L N 2.144 123.468 121.223 0.168 0.000 2.965 122 L HA 0.255 4.594 4.340 -0.000 0.000 0.254 122 L C 0.533 177.444 176.870 0.069 0.000 1.220 122 L CA -0.284 54.666 54.840 0.184 0.000 1.023 122 L CB 0.476 42.580 42.059 0.074 0.000 1.355 122 L HN 0.214 nan 8.230 nan 0.000 0.545 123 D N 0.704 121.145 120.400 0.069 0.000 2.441 123 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 123 D C 1.554 177.847 176.300 -0.011 0.000 1.257 123 D CA -0.005 53.956 54.000 -0.064 0.000 1.027 123 D CB 0.471 41.246 40.800 -0.042 0.000 1.084 123 D HN 0.392 nan 8.370 nan 0.000 0.514 124 H N 1.450 120.522 119.070 0.003 0.000 2.489 124 H HA -0.074 4.482 4.556 -0.000 0.000 0.295 124 H C 1.142 176.544 175.328 0.122 0.000 1.082 124 H CA 1.114 57.202 56.048 0.066 0.000 1.295 124 H CB -0.073 29.556 29.762 -0.223 0.000 1.380 124 H HN 0.209 nan 8.280 nan 0.000 0.548 125 N N 0.964 119.551 118.700 -0.188 0.000 2.381 125 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 125 N C 0.967 176.493 175.510 0.028 0.000 1.025 125 N CA 1.100 54.126 53.050 -0.040 0.000 0.888 125 N CB 0.003 38.405 38.487 -0.142 0.000 0.965 125 N HN 0.589 nan 8.380 nan 0.000 0.438 126 K N 0.301 120.726 120.400 0.042 0.000 2.404 126 K HA 0.137 4.456 4.320 -0.000 0.000 0.194 126 K C 0.448 177.103 176.600 0.091 0.000 1.023 126 K CA -0.193 56.128 56.287 0.058 0.000 1.094 126 K CB 0.644 33.171 32.500 0.046 0.000 0.841 126 K HN 0.061 nan 8.250 nan 0.000 0.523 127 L N 2.929 124.242 121.223 0.151 0.000 2.433 127 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 127 L C -0.543 176.376 176.870 0.081 0.000 1.128 127 L CA 0.329 55.252 54.840 0.138 0.000 0.875 127 L CB 0.623 42.832 42.059 0.249 0.000 1.171 127 L HN -0.155 nan 8.230 nan 0.000 0.463 128 V N 6.435 126.376 119.914 0.045 0.000 2.368 128 V HA 0.621 4.741 4.120 -0.000 0.000 0.266 128 V C 0.904 176.998 176.094 -0.000 0.000 1.045 128 V CA 0.516 62.830 62.300 0.023 0.000 0.899 128 V CB 0.204 32.039 31.823 0.020 0.000 1.006 128 V HN 1.138 nan 8.190 nan 0.000 0.470 129 G N 4.191 112.977 108.800 -0.024 0.000 2.527 129 G HA2 0.324 4.284 3.960 -0.000 0.000 0.227 129 G HA3 0.324 4.284 3.960 -0.000 0.000 0.227 129 G C 0.690 175.495 174.900 -0.159 0.000 1.291 129 G CA -0.121 44.928 45.100 -0.085 0.000 0.904 129 G HN 2.083 nan 8.290 nan 0.000 0.577 130 G N -3.131 105.443 108.800 -0.377 0.000 2.184 130 G HA2 0.149 4.109 3.960 -0.000 0.000 0.206 130 G HA3 0.149 4.109 3.960 -0.000 0.000 0.206 130 G C 0.273 174.651 174.900 -0.869 0.000 0.995 130 G CA 0.776 45.508 45.100 -0.614 0.000 0.651 130 G HN 1.959 nan 8.290 nan 0.000 0.511 131 V N 2.040 121.568 119.914 -0.643 0.000 2.333 131 V HA 0.713 4.833 4.120 -0.000 0.000 0.274 131 V C -0.082 175.756 176.094 -0.426 0.000 1.028 131 V CA -0.576 61.463 62.300 -0.435 0.000 0.851 131 V CB 0.354 32.073 31.823 -0.173 0.000 1.000 131 V HN 0.221 nan 8.190 nan 0.000 0.456 132 F N 1.323 121.299 119.950 0.042 0.000 2.507 132 F HA 0.516 5.042 4.527 -0.000 0.000 0.327 132 F C 0.815 176.657 175.800 0.069 0.000 1.068 132 F CA -1.339 56.688 58.000 0.045 0.000 0.965 132 F CB 0.895 39.927 39.000 0.053 0.000 1.192 132 F HN 0.412 nan 8.300 nan 0.000 0.476 133 E N 1.311 121.682 120.200 0.284 0.000 2.452 133 E HA -0.051 4.298 4.350 -0.000 0.000 0.261 133 E C -0.012 176.738 176.600 0.251 0.000 0.987 133 E CA 0.020 56.564 56.400 0.240 0.000 0.926 133 E CB 0.570 30.442 29.700 0.286 0.000 0.934 133 E HN 0.511 nan 8.360 nan 0.000 0.452 134 D N 2.743 123.248 120.400 0.175 0.000 2.144 134 D HA -0.161 4.478 4.640 -0.000 0.000 0.200 134 D C 1.595 177.961 176.300 0.111 0.000 0.978 134 D CA 0.928 55.009 54.000 0.136 0.000 0.833 134 D CB -0.010 40.845 40.800 0.091 0.000 0.961 134 D HN 0.414 nan 8.370 nan 0.000 0.470 135 K N -0.307 120.150 120.400 0.095 0.000 2.207 135 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 135 K C 1.405 177.930 176.600 -0.126 0.000 1.046 135 K CA 1.467 57.751 56.287 -0.006 0.000 0.929 135 K CB -0.023 32.483 32.500 0.010 0.000 0.720 135 K HN 0.264 nan 8.250 nan 0.000 0.463 136 Y N -1.164 119.174 120.300 0.063 0.000 2.539 136 Y HA 0.140 4.690 4.550 -0.000 0.000 0.284 136 Y C 0.412 176.335 175.900 0.039 0.000 1.134 136 Y CA -0.256 57.874 58.100 0.049 0.000 1.251 136 Y CB 0.907 39.392 38.460 0.042 0.000 1.260 136 Y HN -0.288 nan 8.280 nan 0.000 0.528 137 V N 2.605 122.645 119.914 0.211 0.000 2.318 137 V HA 0.181 4.300 4.120 -0.000 0.000 0.271 137 V C 0.385 176.557 176.094 0.129 0.000 1.030 137 V CA -0.647 61.736 62.300 0.139 0.000 0.844 137 V CB 1.276 33.186 31.823 0.145 0.000 1.015 137 V HN 0.167 nan 8.190 nan 0.000 0.460 138 K N 2.397 122.866 120.400 0.116 0.000 2.262 138 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 138 K C 0.847 177.475 176.600 0.047 0.000 1.049 138 K CA 0.662 57.001 56.287 0.086 0.000 0.979 138 K CB 0.394 32.949 32.500 0.092 0.000 0.773 138 K HN 0.782 nan 8.250 nan 0.000 0.474 139 S N -0.784 114.930 115.700 0.022 0.000 2.643 139 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 139 S C -0.694 173.881 174.600 -0.042 0.000 1.166 139 S CA -0.777 57.381 58.200 -0.069 0.000 0.815 139 S CB 1.673 64.718 63.200 -0.259 0.000 1.139 139 S HN 0.323 nan 8.310 nan 0.000 0.472 140 C N -0.445 118.829 119.300 -0.043 0.000 3.303 140 C HA 0.985 5.445 4.460 -0.000 0.000 0.340 140 C C -1.145 173.837 174.990 -0.014 0.000 1.274 140 C CA -0.728 58.288 59.018 -0.003 0.000 1.234 140 C CB 0.789 28.586 27.740 0.096 0.000 1.532 140 C HN 1.600 nan 8.230 nan 0.000 0.483 141 R N 0.965 121.455 120.500 -0.018 0.000 2.690 141 R HA 0.856 5.196 4.340 -0.000 0.000 0.269 141 R C -2.299 173.951 176.300 -0.084 0.000 1.037 141 R CA -0.810 55.264 56.100 -0.044 0.000 0.877 141 R CB 1.098 31.358 30.300 -0.067 0.000 1.255 141 R HN 0.795 nan 8.270 nan 0.000 0.467 142 I N 1.986 122.467 120.570 -0.149 0.000 2.512 142 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 142 I C -0.748 175.166 176.117 -0.338 0.000 1.069 142 I CA -0.799 60.313 61.300 -0.313 0.000 1.056 142 I CB 2.224 39.898 38.000 -0.544 0.000 1.229 142 I HN 0.755 nan 8.210 nan 0.000 0.429 143 R N 5.648 125.998 120.500 -0.250 0.000 2.803 143 R HA 0.947 5.287 4.340 -0.000 0.000 0.276 143 R C -0.904 175.371 176.300 -0.041 0.000 0.978 143 R CA -0.519 55.506 56.100 -0.125 0.000 0.939 143 R CB 1.916 32.135 30.300 -0.134 0.000 1.179 143 R HN 0.740 nan 8.270 nan 0.000 0.472 144 C N -0.711 118.654 119.300 0.109 0.000 3.323 144 C HA 0.981 5.441 4.460 -0.000 0.000 0.324 144 C C -0.143 174.852 174.990 0.008 0.000 1.428 144 C CA -0.422 58.646 59.018 0.083 0.000 1.368 144 C CB 1.186 29.048 27.740 0.204 0.000 1.731 144 C HN 1.088 nan 8.230 nan 0.000 0.455 145 G N 0.750 109.538 108.800 -0.020 0.000 2.481 145 G HA2 0.813 4.773 3.960 -0.000 0.000 0.315 145 G HA3 0.813 4.773 3.960 -0.000 0.000 0.315 145 G C -1.442 173.420 174.900 -0.063 0.000 1.231 145 G CA -0.504 44.573 45.100 -0.039 0.000 0.968 145 G HN 0.843 nan 8.290 nan 0.000 0.482 146 R N -0.149 120.318 120.500 -0.055 0.000 2.740 146 R HA 0.681 5.021 4.340 -0.000 0.000 0.273 146 R C -1.090 175.225 176.300 0.024 0.000 0.998 146 R CA -0.754 55.313 56.100 -0.055 0.000 0.900 146 R CB 2.052 32.278 30.300 -0.123 0.000 1.223 146 R HN 0.522 nan 8.270 nan 0.000 0.466 147 S N 0.219 115.963 115.700 0.073 0.000 2.536 147 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 147 S C -0.390 174.344 174.600 0.224 0.000 1.083 147 S CA -0.702 57.607 58.200 0.181 0.000 0.995 147 S CB 2.294 65.528 63.200 0.056 0.000 1.058 147 S HN 0.247 nan 8.310 nan 0.000 0.488 148 V N 3.324 123.423 119.914 0.309 0.000 2.488 148 V HA 0.247 4.367 4.120 -0.000 0.000 0.277 148 V C 0.603 176.764 176.094 0.112 0.000 1.046 148 V CA -0.417 61.944 62.300 0.102 0.000 0.986 148 V CB 0.770 32.546 31.823 -0.079 0.000 0.989 148 V HN 0.779 nan 8.190 nan 0.000 0.475 149 K N 3.198 123.648 120.400 0.082 0.000 2.319 149 K HA 0.408 4.728 4.320 -0.000 0.000 0.265 149 K C 1.251 177.873 176.600 0.038 0.000 1.000 149 K CA 0.888 57.200 56.287 0.043 0.000 0.943 149 K CB 0.384 32.901 32.500 0.028 0.000 0.950 149 K HN 0.968 nan 8.250 nan 0.000 0.485 150 G N 0.988 109.790 108.800 0.003 0.000 2.268 150 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 150 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 150 G C -0.286 174.641 174.900 0.046 0.000 1.010 150 G CA 0.171 45.285 45.100 0.023 0.000 0.618 150 G HN 0.521 nan 8.290 nan 0.000 0.516 151 V N 1.039 120.984 119.914 0.051 0.000 2.732 151 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 151 V C 1.212 177.386 176.094 0.134 0.000 1.053 151 V CA -0.762 61.580 62.300 0.069 0.000 0.957 151 V CB 1.632 33.449 31.823 -0.009 0.000 1.018 151 V HN 0.438 nan 8.190 nan 0.000 0.452 152 C N 3.456 122.841 119.300 0.142 0.000 2.657 152 C HA 0.385 4.845 4.460 -0.000 0.000 0.404 152 C C 0.650 175.781 174.990 0.235 0.000 1.291 152 C CA -0.539 58.574 59.018 0.159 0.000 2.218 152 C CB -0.351 27.471 27.740 0.136 0.000 2.687 152 C HN 0.670 nan 8.230 nan 0.000 0.634 153 L N 3.659 124.965 121.223 0.138 0.000 2.466 153 L HA 0.211 4.550 4.340 -0.000 0.000 0.257 153 L C -1.195 175.716 176.870 0.069 0.000 1.189 153 L CA -1.164 53.682 54.840 0.011 0.000 0.813 153 L CB 0.140 42.187 42.059 -0.020 0.000 1.118 153 L HN 0.438 nan 8.230 nan 0.000 0.471 154 P HA -0.188 nan 4.420 nan 0.000 0.220 154 P C -1.503 175.846 177.300 0.082 0.000 1.155 154 P CA 1.723 64.868 63.100 0.075 0.000 0.880 154 P CB -0.847 30.877 31.700 0.041 0.000 0.790 155 P HA -0.118 nan 4.420 nan 0.000 0.218 155 P C 1.029 178.379 177.300 0.084 0.000 1.148 155 P CA 2.147 65.290 63.100 0.072 0.000 0.822 155 P CB -0.496 31.246 31.700 0.070 0.000 0.784 156 A N -1.540 121.339 122.820 0.097 0.000 2.324 156 A HA 0.263 4.583 4.320 -0.000 0.000 0.220 156 A C 1.111 178.755 177.584 0.099 0.000 1.209 156 A CA -0.216 51.881 52.037 0.100 0.000 0.918 156 A CB -0.822 18.247 19.000 0.114 0.000 0.959 156 A HN 0.180 nan 8.150 nan 0.000 0.507 157 M N 0.930 120.597 119.600 0.111 0.000 2.243 157 M HA 0.447 4.926 4.480 -0.000 0.000 0.341 157 M C 0.300 176.652 176.300 0.087 0.000 1.130 157 M CA 0.030 55.397 55.300 0.112 0.000 1.162 157 M CB 0.366 33.057 32.600 0.152 0.000 1.497 157 M HN 0.231 nan 8.290 nan 0.000 0.456 158 S N 2.536 118.279 115.700 0.071 0.000 2.645 158 S HA 0.350 4.820 4.470 -0.000 0.000 0.266 158 S C 0.812 175.440 174.600 0.048 0.000 1.258 158 S CA -0.779 57.455 58.200 0.056 0.000 0.990 158 S CB 1.220 64.448 63.200 0.047 0.000 0.967 158 S HN 0.881 nan 8.310 nan 0.000 0.556 159 R N 0.640 121.164 120.500 0.039 0.000 2.081 159 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 159 R C 2.574 178.884 176.300 0.016 0.000 1.131 159 R CA 1.357 57.474 56.100 0.028 0.000 0.960 159 R CB -1.124 29.191 30.300 0.025 0.000 0.856 159 R HN 0.795 nan 8.270 nan 0.000 0.436 160 A N 1.730 124.560 122.820 0.017 0.000 1.865 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 160 A C 1.990 179.575 177.584 0.001 0.000 1.191 160 A CA 1.589 53.632 52.037 0.010 0.000 0.623 160 A CB -0.496 18.513 19.000 0.015 0.000 0.826 160 A HN 0.338 nan 8.150 nan 0.000 0.444 161 E N -1.036 119.170 120.200 0.009 0.000 2.070 161 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 161 E C 2.354 178.933 176.600 -0.035 0.000 1.004 161 E CA 1.515 57.913 56.400 -0.005 0.000 0.805 161 E CB -0.197 29.518 29.700 0.026 0.000 0.744 161 E HN 0.600 nan 8.360 nan 0.000 0.451 162 R N 0.767 121.262 120.500 -0.008 0.000 2.073 162 R HA -0.095 4.244 4.340 -0.000 0.000 0.229 162 R C 2.294 178.573 176.300 -0.034 0.000 1.120 162 R CA 1.083 57.175 56.100 -0.013 0.000 0.967 162 R CB 0.054 30.367 30.300 0.021 0.000 0.862 162 R HN -0.062 nan 8.270 nan 0.000 0.436 163 R N 0.589 121.075 120.500 -0.024 0.000 2.091 163 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 163 R C 2.248 178.518 176.300 -0.050 0.000 1.136 163 R CA 1.292 57.376 56.100 -0.026 0.000 0.959 163 R CB -0.566 29.725 30.300 -0.015 0.000 0.856 163 R HN 0.217 nan 8.270 nan 0.000 0.437 164 L N 0.451 121.639 121.223 -0.059 0.000 1.989 164 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 164 L C 1.920 178.699 176.870 -0.152 0.000 1.071 164 L CA 1.890 56.679 54.840 -0.086 0.000 0.749 164 L CB -0.792 41.232 42.059 -0.059 0.000 0.890 164 L HN 0.095 nan 8.230 nan 0.000 0.431 165 V N 0.465 120.275 119.914 -0.174 0.000 2.453 165 V HA -0.320 3.799 4.120 -0.000 0.000 0.252 165 V C 2.665 178.649 176.094 -0.183 0.000 1.068 165 V CA 2.081 64.239 62.300 -0.236 0.000 1.070 165 V CB -0.574 31.058 31.823 -0.319 0.000 0.664 165 V HN 0.562 nan 8.190 nan 0.000 0.461 166 E N 0.128 120.253 120.200 -0.124 0.000 2.046 166 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 166 E C 2.278 178.771 176.600 -0.179 0.000 0.982 166 E CA 1.223 57.559 56.400 -0.107 0.000 0.800 166 E CB -0.037 29.653 29.700 -0.016 0.000 0.756 166 E HN 0.609 nan 8.360 nan 0.000 0.449 167 K N 0.162 120.472 120.400 -0.150 0.000 2.032 167 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 167 K C 2.203 178.677 176.600 -0.210 0.000 1.048 167 K CA 1.649 57.843 56.287 -0.155 0.000 0.927 167 K CB -0.189 32.246 32.500 -0.110 0.000 0.712 167 K HN 0.038 nan 8.250 nan 0.000 0.441 168 V N 0.953 120.708 119.914 -0.265 0.000 2.295 168 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 168 V C 2.249 178.178 176.094 -0.274 0.000 1.049 168 V CA 1.581 63.678 62.300 -0.337 0.000 1.024 168 V CB -0.259 31.230 31.823 -0.557 0.000 0.648 168 V HN 0.109 nan 8.190 nan 0.000 0.447 169 V N 0.797 120.554 119.914 -0.262 0.000 2.453 169 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 169 V C 2.641 178.545 176.094 -0.316 0.000 1.048 169 V CA 1.954 64.106 62.300 -0.246 0.000 1.049 169 V CB -0.574 31.136 31.823 -0.188 0.000 0.672 169 V HN 0.749 nan 8.190 nan 0.000 0.457 170 S N 0.059 115.528 115.700 -0.385 0.000 2.383 170 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 170 S C 1.619 176.019 174.600 -0.332 0.000 1.026 170 S CA 1.485 59.374 58.200 -0.519 0.000 0.981 170 S CB -0.499 62.269 63.200 -0.719 0.000 0.818 170 S HN 0.529 nan 8.310 nan 0.000 0.472 171 D N 2.686 122.938 120.400 -0.247 0.000 2.084 171 D HA 0.047 4.687 4.640 -0.000 0.000 0.194 171 D C 2.370 178.568 176.300 -0.171 0.000 0.990 171 D CA 1.597 55.497 54.000 -0.167 0.000 0.826 171 D CB -0.883 39.837 40.800 -0.134 0.000 0.971 171 D HN 0.491 nan 8.370 nan 0.000 0.453 172 A N 0.796 123.499 122.820 -0.196 0.000 1.859 172 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 172 A C 2.399 179.826 177.584 -0.263 0.000 1.198 172 A CA 1.550 53.468 52.037 -0.198 0.000 0.629 172 A CB -1.122 17.759 19.000 -0.198 0.000 0.830 172 A HN 0.266 nan 8.150 nan 0.000 0.446 173 L N -0.568 120.413 121.223 -0.403 0.000 2.081 173 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 173 L C 2.767 179.419 176.870 -0.364 0.000 1.080 173 L CA 1.104 55.534 54.840 -0.682 0.000 0.754 173 L CB -0.893 40.439 42.059 -1.211 0.000 0.893 173 L HN 0.532 nan 8.230 nan 0.000 0.433 174 G N -0.435 108.255 108.800 -0.185 0.000 2.462 174 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 174 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 174 G C 1.455 176.351 174.900 -0.006 0.000 1.121 174 G CA 0.740 45.829 45.100 -0.018 0.000 0.758 174 G HN 0.518 nan 8.290 nan 0.000 0.559 175 G N -0.217 108.546 108.800 -0.061 0.000 3.042 175 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 175 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 175 G C 0.566 175.441 174.900 -0.042 0.000 1.166 175 G CA -0.563 44.510 45.100 -0.045 0.000 0.767 175 G HN 0.356 nan 8.290 nan 0.000 0.546 176 L N 1.851 123.047 121.223 -0.044 0.000 2.600 176 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 176 L C 0.583 177.470 176.870 0.029 0.000 1.139 176 L CA 0.105 54.928 54.840 -0.027 0.000 0.933 176 L CB 0.293 42.338 42.059 -0.023 0.000 1.266 176 L HN 0.114 nan 8.230 nan 0.000 0.471 177 K N 1.971 122.369 120.400 -0.003 0.000 2.155 177 K HA 0.666 4.986 4.320 -0.000 0.000 0.237 177 K C 0.771 177.368 176.600 -0.005 0.000 1.040 177 K CA 0.113 56.403 56.287 0.005 0.000 0.912 177 K CB 0.841 33.337 32.500 -0.006 0.000 1.137 177 K HN 0.667 nan 8.250 nan 0.000 0.498 178 G N 1.199 109.996 108.800 -0.004 0.000 2.499 178 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.232 178 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.232 178 G C 0.248 175.142 174.900 -0.011 0.000 1.251 178 G CA 0.306 45.397 45.100 -0.015 0.000 0.917 178 G HN 0.832 nan 8.290 nan 0.000 0.580 179 D N 0.595 120.979 120.400 -0.027 0.000 2.371 179 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 179 D C 2.102 178.389 176.300 -0.023 0.000 0.986 179 D CA 1.194 55.180 54.000 -0.023 0.000 0.899 179 D CB -0.132 40.647 40.800 -0.035 0.000 0.902 179 D HN 0.518 nan 8.370 nan 0.000 0.530 180 L N 0.296 121.498 121.223 -0.035 0.000 2.653 180 L HA 0.349 4.688 4.340 -0.000 0.000 0.231 180 L C 1.045 178.028 176.870 0.189 0.000 1.153 180 L CA -0.495 54.341 54.840 -0.006 0.000 0.933 180 L CB 0.056 42.011 42.059 -0.172 0.000 1.175 180 L HN -0.061 nan 8.230 nan 0.000 0.473 181 A N 0.460 123.351 122.820 0.118 0.000 2.440 181 A HA 0.627 4.947 4.320 -0.000 0.000 0.251 181 A C 0.561 178.215 177.584 0.116 0.000 1.089 181 A CA 0.504 52.634 52.037 0.155 0.000 0.779 181 A CB 0.173 19.211 19.000 0.064 0.000 1.022 181 A HN 0.312 nan 8.150 nan 0.000 0.492 182 G N 1.064 109.998 108.800 0.224 0.000 2.608 182 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 182 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 182 G C -1.203 173.651 174.900 -0.076 0.000 1.425 182 G CA -0.715 44.219 45.100 -0.276 0.000 0.787 182 G HN 0.985 nan 8.290 nan 0.000 0.484 183 K N -0.581 119.596 120.400 -0.371 0.000 2.259 183 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 183 K C -1.313 175.262 176.600 -0.041 0.000 0.936 183 K CA -0.953 55.263 56.287 -0.117 0.000 0.810 183 K CB 2.466 34.836 32.500 -0.217 0.000 1.143 183 K HN 0.386 nan 8.250 nan 0.000 0.427 184 Y N 1.831 122.216 120.300 0.142 0.000 2.379 184 Y HA 0.139 4.689 4.550 -0.000 0.000 0.337 184 Y C -1.132 174.683 175.900 -0.142 0.000 1.238 184 Y CA -0.232 58.008 58.100 0.234 0.000 1.405 184 Y CB 0.556 39.159 38.460 0.238 0.000 1.310 184 Y HN 0.553 nan 8.280 nan 0.000 0.569 185 Y N 5.188 125.254 120.300 -0.390 0.000 2.475 185 Y HA 0.328 4.877 4.550 -0.000 0.000 0.343 185 Y C -2.420 173.081 175.900 -0.665 0.000 1.068 185 Y CA -2.556 55.317 58.100 -0.379 0.000 1.307 185 Y CB 0.880 39.256 38.460 -0.141 0.000 1.097 185 Y HN 0.487 nan 8.280 nan 0.000 0.530 186 P HA 0.148 nan 4.420 nan 0.000 0.271 186 P C 0.723 177.882 177.300 -0.235 0.000 1.216 186 P CA -0.072 62.757 63.100 -0.452 0.000 0.776 186 P CB 1.248 32.811 31.700 -0.227 0.000 0.881 187 L N 1.131 122.211 121.223 -0.239 0.000 2.156 187 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 187 L C 2.472 179.247 176.870 -0.158 0.000 1.095 187 L CA 1.530 56.233 54.840 -0.230 0.000 0.770 187 L CB -1.056 40.803 42.059 -0.332 0.000 0.914 187 L HN 0.443 nan 8.230 nan 0.000 0.439 188 T N -0.313 114.151 114.554 -0.150 0.000 2.665 188 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 188 T C 1.306 175.968 174.700 -0.063 0.000 1.035 188 T CA 2.040 64.081 62.100 -0.099 0.000 1.151 188 T CB -0.185 68.633 68.868 -0.083 0.000 0.862 188 T HN 0.487 nan 8.240 nan 0.000 0.438 189 T N -0.012 114.505 114.554 -0.061 0.000 3.327 189 T HA 0.551 4.901 4.350 -0.000 0.000 0.244 189 T C -0.241 174.436 174.700 -0.038 0.000 1.074 189 T CA -0.651 61.426 62.100 -0.039 0.000 1.156 189 T CB -0.183 68.669 68.868 -0.026 0.000 1.087 189 T HN 0.224 nan 8.240 nan 0.000 0.575 190 M N 4.046 123.618 119.600 -0.046 0.000 2.120 190 M HA 0.324 4.804 4.480 -0.000 0.000 0.354 190 M C 0.286 176.573 176.300 -0.021 0.000 1.287 190 M CA -0.692 54.588 55.300 -0.034 0.000 1.103 190 M CB 0.291 32.851 32.600 -0.067 0.000 1.623 190 M HN 0.533 nan 8.290 nan 0.000 0.471 191 N N 3.554 122.253 118.700 -0.001 0.000 2.364 191 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 191 N C -0.040 175.462 175.510 -0.014 0.000 1.263 191 N CA -0.277 52.771 53.050 -0.004 0.000 0.959 191 N CB 0.539 39.030 38.487 0.007 0.000 1.204 191 N HN 0.828 nan 8.380 nan 0.000 0.550 192 E N -0.264 119.926 120.200 -0.017 0.000 2.230 192 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 192 E C 1.679 178.259 176.600 -0.033 0.000 0.987 192 E CA 0.672 57.055 56.400 -0.029 0.000 0.841 192 E CB -0.215 29.469 29.700 -0.027 0.000 0.783 192 E HN 0.745 nan 8.360 nan 0.000 0.481 193 K N 1.218 121.607 120.400 -0.019 0.000 2.097 193 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 193 K C 1.261 177.841 176.600 -0.033 0.000 1.049 193 K CA 1.731 58.006 56.287 -0.020 0.000 0.933 193 K CB -0.046 32.453 32.500 -0.002 0.000 0.717 193 K HN -0.046 nan 8.250 nan 0.000 0.442 194 D N 1.007 121.398 120.400 -0.016 0.000 2.103 194 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 194 D C 2.132 178.341 176.300 -0.152 0.000 0.978 194 D CA 1.278 55.250 54.000 -0.046 0.000 0.829 194 D CB -0.353 40.504 40.800 0.094 0.000 0.981 194 D HN 0.351 nan 8.370 nan 0.000 0.464 195 Q N 1.271 121.004 119.800 -0.112 0.000 1.998 195 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 195 Q C 1.906 177.821 176.000 -0.141 0.000 1.002 195 Q CA 1.970 57.693 55.803 -0.132 0.000 0.858 195 Q CB -0.125 28.556 28.738 -0.095 0.000 0.932 195 Q HN 0.272 nan 8.270 nan 0.000 0.416 196 E N -0.645 119.490 120.200 -0.110 0.000 2.114 196 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 196 E C 2.221 178.736 176.600 -0.142 0.000 1.008 196 E CA 1.317 57.652 56.400 -0.109 0.000 0.810 196 E CB -0.088 29.565 29.700 -0.079 0.000 0.739 196 E HN 0.401 nan 8.360 nan 0.000 0.456 197 Q N 0.330 120.036 119.800 -0.157 0.000 2.016 197 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 197 Q C 2.419 178.246 176.000 -0.288 0.000 0.978 197 Q CA 1.030 56.714 55.803 -0.199 0.000 0.833 197 Q CB -0.223 28.407 28.738 -0.181 0.000 0.895 197 Q HN 0.355 nan 8.270 nan 0.000 0.427 198 L N 0.113 121.142 121.223 -0.323 0.000 2.046 198 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 198 L C 2.482 179.206 176.870 -0.243 0.000 1.077 198 L CA 0.801 55.438 54.840 -0.339 0.000 0.747 198 L CB -0.493 41.370 42.059 -0.327 0.000 0.896 198 L HN 0.202 nan 8.230 nan 0.000 0.432 199 I N -0.065 120.377 120.570 -0.214 0.000 2.118 199 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 199 I C 2.664 178.589 176.117 -0.319 0.000 1.070 199 I CA 1.661 62.835 61.300 -0.210 0.000 1.327 199 I CB -0.326 37.571 38.000 -0.172 0.000 1.034 199 I HN 0.363 nan 8.210 nan 0.000 0.405 200 E N 0.869 120.899 120.200 -0.284 0.000 2.097 200 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 200 E C 1.490 177.913 176.600 -0.296 0.000 1.000 200 E CA 1.718 57.952 56.400 -0.275 0.000 0.804 200 E CB 0.023 29.607 29.700 -0.193 0.000 0.740 200 E HN 0.466 nan 8.360 nan 0.000 0.454 201 D N -0.637 119.530 120.400 -0.388 0.000 2.347 201 D HA -0.104 4.536 4.640 -0.000 0.000 0.215 201 D C -0.104 176.065 176.300 -0.217 0.000 0.976 201 D CA 0.739 54.402 54.000 -0.563 0.000 0.884 201 D CB 0.018 39.990 40.800 -1.379 0.000 0.915 201 D HN 0.373 nan 8.370 nan 0.000 0.526 202 H N -1.675 117.331 119.070 -0.107 0.000 2.931 202 H HA -0.157 4.398 4.556 -0.000 0.000 0.290 202 H C 0.154 175.813 175.328 0.552 0.000 1.264 202 H CA 0.250 56.406 56.048 0.180 0.000 1.140 202 H CB -1.791 28.074 29.762 0.172 0.000 1.343 202 H HN 0.203 nan 8.280 nan 0.000 0.403 203 F N -0.311 119.719 119.950 0.132 0.000 2.712 203 F HA 0.203 4.730 4.527 -0.000 0.000 0.297 203 F C 1.370 177.366 175.800 0.325 0.000 1.114 203 F CA -0.326 57.815 58.000 0.234 0.000 1.305 203 F CB 0.192 39.193 39.000 0.003 0.000 1.086 203 F HN 0.035 nan 8.300 nan 0.000 0.599 204 L N 1.538 122.912 121.223 0.251 0.000 2.426 204 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 204 L C -0.284 176.574 176.870 -0.019 0.000 1.169 204 L CA -0.195 54.639 54.840 -0.009 0.000 0.836 204 L CB 0.205 42.194 42.059 -0.118 0.000 1.112 204 L HN 0.040 nan 8.230 nan 0.000 0.465 205 F N 1.301 121.017 119.950 -0.389 0.000 2.556 205 F HA 0.805 5.332 4.527 -0.000 0.000 0.327 205 F C -0.250 175.458 175.800 -0.154 0.000 1.059 205 F CA -0.851 56.892 58.000 -0.427 0.000 0.953 205 F CB 1.018 39.440 39.000 -0.963 0.000 1.227 205 F HN 0.464 nan 8.300 nan 0.000 0.478 206 E N 0.064 120.290 120.200 0.043 0.000 2.412 206 E HA 0.274 4.624 4.350 -0.000 0.000 0.255 206 E C -1.396 175.052 176.600 -0.254 0.000 0.933 206 E CA -1.512 54.871 56.400 -0.028 0.000 0.823 206 E CB 1.556 31.196 29.700 -0.100 0.000 1.352 206 E HN 0.604 nan 8.360 nan 0.000 0.406 207 K N 2.093 122.034 120.400 -0.765 0.000 2.472 207 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 207 K C -2.294 173.880 176.600 -0.711 0.000 1.028 207 K CA -1.067 54.332 56.287 -1.481 0.000 1.045 207 K CB 0.131 31.903 32.500 -1.212 0.000 0.902 207 K HN 0.084 nan 8.250 nan 0.000 0.478 208 P HA 0.069 nan 4.420 nan 0.000 0.275 208 P C -0.346 176.819 177.300 -0.226 0.000 1.227 208 P CA -0.306 62.623 63.100 -0.284 0.000 0.781 208 P CB 1.168 32.756 31.700 -0.186 0.000 0.906 209 T N -2.278 112.183 114.554 -0.154 0.000 3.058 209 T HA 0.330 4.679 4.350 -0.000 0.000 0.278 209 T C 0.846 175.490 174.700 -0.094 0.000 0.974 209 T CA -0.352 61.674 62.100 -0.122 0.000 0.893 209 T CB -0.214 68.588 68.868 -0.111 0.000 1.138 209 T HN 0.425 nan 8.240 nan 0.000 0.529 210 G N 0.499 109.245 108.800 -0.090 0.000 2.539 210 G HA2 0.540 4.500 3.960 -0.000 0.000 0.258 210 G HA3 0.540 4.500 3.960 -0.000 0.000 0.258 210 G C 1.100 175.952 174.900 -0.079 0.000 1.202 210 G CA -0.251 44.797 45.100 -0.086 0.000 0.851 210 G HN 0.310 nan 8.290 nan 0.000 0.556 211 A N 1.281 124.050 122.820 -0.084 0.000 1.845 211 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 211 A C 2.342 179.894 177.584 -0.054 0.000 1.195 211 A CA 1.525 53.521 52.037 -0.069 0.000 0.616 211 A CB -0.821 18.132 19.000 -0.079 0.000 0.832 211 A HN 0.686 nan 8.150 nan 0.000 0.443 212 L N -0.593 120.597 121.223 -0.056 0.000 1.978 212 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 212 L C 2.345 179.199 176.870 -0.027 0.000 1.075 212 L CA 1.829 56.645 54.840 -0.039 0.000 0.767 212 L CB -0.312 41.723 42.059 -0.040 0.000 0.890 212 L HN 0.308 nan 8.230 nan 0.000 0.434 213 L N -0.302 120.903 121.223 -0.030 0.000 2.093 213 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 213 L C 2.820 179.683 176.870 -0.012 0.000 1.085 213 L CA 2.146 56.977 54.840 -0.015 0.000 0.755 213 L CB -2.081 39.967 42.059 -0.019 0.000 0.904 213 L HN 0.525 nan 8.230 nan 0.000 0.435 214 T N -3.123 111.412 114.554 -0.031 0.000 2.698 214 T HA -0.165 4.185 4.350 -0.000 0.000 0.260 214 T C 1.877 176.571 174.700 -0.010 0.000 1.044 214 T CA 1.769 63.854 62.100 -0.026 0.000 1.149 214 T CB -1.010 67.832 68.868 -0.044 0.000 0.864 214 T HN 0.382 nan 8.240 nan 0.000 0.419 215 T N -0.151 114.393 114.554 -0.017 0.000 2.929 215 T HA -0.039 4.311 4.350 -0.000 0.000 0.271 215 T C 2.171 176.871 174.700 -0.000 0.000 1.085 215 T CA 1.471 63.565 62.100 -0.010 0.000 1.125 215 T CB -0.756 68.102 68.868 -0.017 0.000 0.874 215 T HN 0.433 nan 8.240 nan 0.000 0.494 216 S N 0.070 115.772 115.700 0.002 0.000 2.558 216 S HA 0.370 4.840 4.470 -0.000 0.000 0.217 216 S C 1.785 176.402 174.600 0.029 0.000 0.975 216 S CA 0.760 58.967 58.200 0.012 0.000 0.912 216 S CB -0.938 62.267 63.200 0.008 0.000 0.776 216 S HN 1.166 nan 8.310 nan 0.000 0.526 217 G N -0.336 108.484 108.800 0.034 0.000 2.175 217 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 217 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 217 G C 0.791 175.734 174.900 0.073 0.000 0.982 217 G CA 0.216 45.347 45.100 0.052 0.000 0.641 217 G HN 0.580 nan 8.290 nan 0.000 0.527 218 C N 0.816 120.157 119.300 0.070 0.000 2.522 218 C HA 0.523 4.983 4.460 -0.000 0.000 0.271 218 C C 2.734 177.823 174.990 0.165 0.000 1.425 218 C CA 1.189 60.269 59.018 0.102 0.000 1.751 218 C CB -0.807 26.979 27.740 0.076 0.000 1.775 218 C HN 0.960 nan 8.230 nan 0.000 0.557 219 A N 0.006 122.906 122.820 0.132 0.000 2.345 219 A HA 0.211 4.531 4.320 -0.000 0.000 0.225 219 A C 0.859 178.581 177.584 0.230 0.000 1.243 219 A CA -0.204 51.932 52.037 0.165 0.000 0.875 219 A CB -0.154 18.841 19.000 -0.007 0.000 0.929 219 A HN 0.609 nan 8.150 nan 0.000 0.502 220 R N 0.928 121.543 120.500 0.192 0.000 2.694 220 R HA 0.169 4.509 4.340 -0.000 0.000 0.268 220 R C -0.372 176.047 176.300 0.199 0.000 1.061 220 R CA 0.150 56.347 56.100 0.162 0.000 1.133 220 R CB 0.128 30.497 30.300 0.115 0.000 1.020 220 R HN 0.330 nan 8.270 nan 0.000 0.475 221 D N 0.154 120.648 120.400 0.156 0.000 2.811 221 D HA -0.247 4.393 4.640 -0.000 0.000 0.231 221 D C -0.578 175.808 176.300 0.144 0.000 1.157 221 D CA 0.932 55.006 54.000 0.123 0.000 0.716 221 D CB -0.590 40.255 40.800 0.075 0.000 1.077 221 D HN 0.495 nan 8.370 nan 0.000 0.428 222 W N 1.621 122.937 121.300 0.027 0.000 2.190 222 W HA 0.130 4.790 4.660 -0.000 0.000 0.330 222 W C -1.322 175.202 176.519 0.009 0.000 1.299 222 W CA -0.973 56.387 57.345 0.024 0.000 1.215 222 W CB 0.530 30.000 29.460 0.018 0.000 1.147 222 W HN -0.015 nan 8.180 nan 0.000 0.563 223 P HA -0.023 nan 4.420 nan 0.000 0.261 223 P C -0.068 176.922 177.300 -0.517 0.000 1.352 223 P CA 0.104 62.679 63.100 -0.874 0.000 0.891 223 P CB -0.071 31.302 31.700 -0.547 0.000 1.383 224 D N 1.415 121.670 120.400 -0.242 0.000 2.581 224 D HA 0.080 4.719 4.640 -0.000 0.000 0.238 224 D C 1.534 177.740 176.300 -0.157 0.000 1.145 224 D CA 2.195 56.109 54.000 -0.143 0.000 0.866 224 D CB -0.029 40.737 40.800 -0.057 0.000 1.151 224 D HN 0.335 nan 8.370 nan 0.000 0.500 225 G N 4.015 112.748 108.800 -0.112 0.000 2.213 225 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 225 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 225 G C 0.332 175.210 174.900 -0.037 0.000 0.991 225 G CA -0.010 45.058 45.100 -0.053 0.000 0.629 225 G HN 0.605 nan 8.290 nan 0.000 0.517 226 R N 0.842 121.251 120.500 -0.151 0.000 2.536 226 R HA 0.792 5.132 4.340 -0.000 0.000 0.279 226 R C 0.388 176.696 176.300 0.013 0.000 1.001 226 R CA 0.088 56.152 56.100 -0.060 0.000 1.027 226 R CB 1.340 31.507 30.300 -0.222 0.000 1.096 226 R HN 0.968 nan 8.270 nan 0.000 0.502 227 G N 0.537 109.471 108.800 0.223 0.000 2.600 227 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 227 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 227 G C -1.304 173.817 174.900 0.368 0.000 1.408 227 G CA -0.792 44.374 45.100 0.112 0.000 0.782 227 G HN 0.385 nan 8.290 nan 0.000 0.482 228 I N -0.524 120.202 120.570 0.259 0.000 2.646 228 I HA 0.628 4.797 4.170 -0.000 0.000 0.299 228 I C -1.357 175.190 176.117 0.717 0.000 1.036 228 I CA -0.643 60.968 61.300 0.519 0.000 1.074 228 I CB 2.734 40.920 38.000 0.310 0.000 1.258 228 I HN 0.652 nan 8.210 nan 0.000 0.430 229 W N 6.498 128.138 121.300 0.566 0.000 3.129 229 W HA 0.525 5.185 4.660 -0.000 0.000 0.333 229 W C -1.555 175.252 176.519 0.480 0.000 1.141 229 W CA -0.221 57.457 57.345 0.555 0.000 1.224 229 W CB 1.144 30.872 29.460 0.446 0.000 1.393 229 W HN 0.583 nan 8.180 nan 0.000 0.499 230 H N 3.915 122.617 119.070 -0.612 0.000 3.029 230 H HA 0.311 4.867 4.556 -0.000 0.000 0.358 230 H C -0.726 174.089 175.328 -0.855 0.000 1.129 230 H CA -0.934 54.810 56.048 -0.507 0.000 1.230 230 H CB 0.747 30.521 29.762 0.021 0.000 1.827 230 H HN 0.577 nan 8.280 nan 0.000 0.530 231 N N 2.242 120.527 118.700 -0.692 0.000 2.371 231 N HA -0.078 4.662 4.740 -0.000 0.000 0.243 231 N C 0.275 175.577 175.510 -0.347 0.000 1.287 231 N CA -0.144 52.635 53.050 -0.450 0.000 0.911 231 N CB 0.416 38.929 38.487 0.044 0.000 1.142 231 N HN 0.619 nan 8.380 nan 0.000 0.451 232 N N 0.421 118.994 118.700 -0.212 0.000 2.396 232 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 232 N C 0.630 176.133 175.510 -0.011 0.000 1.028 232 N CA 0.687 53.660 53.050 -0.129 0.000 0.893 232 N CB -0.040 38.400 38.487 -0.079 0.000 0.967 232 N HN 0.686 nan 8.380 nan 0.000 0.440 233 E N 1.048 121.263 120.200 0.025 0.000 2.347 233 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 233 E C -0.194 176.490 176.600 0.140 0.000 1.008 233 E CA 0.159 56.602 56.400 0.072 0.000 0.852 233 E CB -0.014 29.726 29.700 0.068 0.000 0.783 233 E HN 0.260 nan 8.360 nan 0.000 0.505 234 K N 0.845 121.368 120.400 0.205 0.000 3.150 234 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 234 K C -0.206 176.615 176.600 0.368 0.000 1.028 234 K CA 0.791 57.332 56.287 0.424 0.000 0.753 234 K CB -1.631 31.136 32.500 0.444 0.000 1.288 234 K HN 0.288 nan 8.250 nan 0.000 0.473 235 N N 0.018 118.873 118.700 0.258 0.000 2.160 235 N HA 0.123 4.862 4.740 -0.000 0.000 0.226 235 N C -0.637 175.029 175.510 0.259 0.000 1.256 235 N CA -0.376 52.803 53.050 0.216 0.000 0.890 235 N CB 0.434 39.022 38.487 0.169 0.000 1.116 235 N HN 0.219 nan 8.380 nan 0.000 0.517 236 F N 1.367 121.364 119.950 0.079 0.000 2.716 236 F HA 0.509 5.036 4.527 -0.000 0.000 0.354 236 F C -1.359 174.508 175.800 0.112 0.000 1.168 236 F CA -0.965 57.102 58.000 0.112 0.000 1.045 236 F CB 1.005 40.114 39.000 0.182 0.000 1.311 236 F HN -0.114 nan 8.300 nan 0.000 0.477 237 L N 6.653 127.675 121.223 -0.336 0.000 2.325 237 L HA 0.812 5.152 4.340 -0.000 0.000 0.278 237 L C -1.354 175.333 176.870 -0.305 0.000 1.023 237 L CA -0.839 53.797 54.840 -0.340 0.000 0.811 237 L CB 1.900 43.574 42.059 -0.642 0.000 1.249 237 L HN 0.387 nan 8.230 nan 0.000 0.431 238 V N 2.556 122.486 119.914 0.027 0.000 2.668 238 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 238 V C -1.207 175.121 176.094 0.390 0.000 1.071 238 V CA -0.724 61.621 62.300 0.075 0.000 0.894 238 V CB 2.108 34.027 31.823 0.161 0.000 1.008 238 V HN 0.621 nan 8.190 nan 0.000 0.425 239 W N 4.832 126.185 121.300 0.089 0.000 2.433 239 W HA 0.662 5.322 4.660 -0.000 0.000 0.315 239 W C -0.525 176.052 176.519 0.096 0.000 1.087 239 W CA -1.393 56.029 57.345 0.129 0.000 1.205 239 W CB 1.345 30.741 29.460 -0.108 0.000 1.288 239 W HN 0.238 nan 8.180 nan 0.000 0.504 240 I N 4.615 125.438 120.570 0.422 0.000 2.339 240 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 240 I C 0.470 176.709 176.117 0.204 0.000 0.994 240 I CA -0.952 60.508 61.300 0.266 0.000 1.191 240 I CB 0.665 38.831 38.000 0.275 0.000 1.343 240 I HN 0.493 nan 8.210 nan 0.000 0.458 241 N N 3.519 122.306 118.700 0.144 0.000 2.725 241 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 241 N C 0.968 176.517 175.510 0.064 0.000 1.103 241 N CA 1.192 54.312 53.050 0.117 0.000 0.707 241 N CB -0.624 37.916 38.487 0.089 0.000 1.043 241 N HN 0.819 nan 8.380 nan 0.000 0.553 242 E N 1.006 121.166 120.200 -0.066 0.000 2.086 242 E HA -0.062 4.288 4.350 -0.000 0.000 0.223 242 E C 1.306 177.933 176.600 0.044 0.000 0.881 242 E CA 0.666 56.988 56.400 -0.130 0.000 1.137 242 E CB 0.007 29.362 29.700 -0.575 0.000 0.985 242 E HN 0.439 nan 8.360 nan 0.000 0.559 243 E N -0.273 119.936 120.200 0.015 0.000 2.299 243 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 243 E C -0.141 176.461 176.600 0.004 0.000 0.998 243 E CA 0.361 56.777 56.400 0.026 0.000 0.851 243 E CB 0.452 30.163 29.700 0.018 0.000 0.795 243 E HN 0.151 nan 8.360 nan 0.000 0.492 244 D N -2.111 118.290 120.400 0.002 0.000 2.579 244 D HA 0.112 4.752 4.640 -0.000 0.000 0.257 244 D C 0.422 176.745 176.300 0.039 0.000 1.176 244 D CA -0.595 53.377 54.000 -0.048 0.000 0.914 244 D CB 1.150 41.915 40.800 -0.060 0.000 1.431 244 D HN 0.027 nan 8.370 nan 0.000 0.454 245 H N 0.317 119.401 119.070 0.024 0.000 2.289 245 H HA -0.020 4.536 4.556 -0.000 0.000 0.294 245 H C 0.470 175.807 175.328 0.015 0.000 1.095 245 H CA 1.331 57.388 56.048 0.015 0.000 1.256 245 H CB 0.141 29.904 29.762 0.001 0.000 1.359 245 H HN 0.296 nan 8.280 nan 0.000 0.487 246 I N 0.263 120.912 120.570 0.131 0.000 2.533 246 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 246 I C 0.084 176.215 176.117 0.022 0.000 1.056 246 I CA -0.774 60.563 61.300 0.061 0.000 1.057 246 I CB 2.940 40.944 38.000 0.006 0.000 1.240 246 I HN -0.031 nan 8.210 nan 0.000 0.423 247 R N 5.501 126.013 120.500 0.021 0.000 2.575 247 R HA 0.791 5.130 4.340 -0.000 0.000 0.293 247 R C -2.095 174.124 176.300 -0.136 0.000 0.983 247 R CA -0.519 55.549 56.100 -0.053 0.000 0.887 247 R CB 2.571 32.843 30.300 -0.047 0.000 1.184 247 R HN 0.516 nan 8.270 nan 0.000 0.445 248 V N 5.878 125.699 119.914 -0.156 0.000 2.789 248 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 248 V C -1.469 174.513 176.094 -0.187 0.000 1.073 248 V CA -0.724 61.431 62.300 -0.242 0.000 0.921 248 V CB 2.020 33.682 31.823 -0.268 0.000 1.009 248 V HN 0.710 nan 8.190 nan 0.000 0.426 249 I N 4.731 125.108 120.570 -0.322 0.000 2.533 249 I HA 0.507 4.676 4.170 -0.000 0.000 0.290 249 I C -0.307 175.703 176.117 -0.179 0.000 1.056 249 I CA -0.297 60.863 61.300 -0.234 0.000 1.057 249 I CB 1.612 39.396 38.000 -0.360 0.000 1.240 249 I HN 0.731 nan 8.210 nan 0.000 0.423 250 S N 8.410 124.122 115.700 0.020 0.000 2.498 250 S HA 0.867 5.336 4.470 -0.000 0.000 0.317 250 S C -0.559 174.078 174.600 0.062 0.000 1.090 250 S CA -0.550 57.746 58.200 0.159 0.000 1.089 250 S CB 0.673 64.109 63.200 0.394 0.000 0.997 250 S HN 0.587 nan 8.310 nan 0.000 0.470 251 M N 4.224 123.861 119.600 0.062 0.000 2.413 251 M HA 0.576 5.056 4.480 -0.000 0.000 0.287 251 M C -1.554 174.781 176.300 0.058 0.000 1.186 251 M CA -0.537 54.780 55.300 0.028 0.000 0.927 251 M CB 0.806 33.392 32.600 -0.024 0.000 1.715 251 M HN 0.776 nan 8.290 nan 0.000 0.478 252 Q N 1.400 121.223 119.800 0.039 0.000 2.685 252 Q HA 0.686 5.026 4.340 -0.000 0.000 0.301 252 Q C -1.621 174.389 176.000 0.016 0.000 0.924 252 Q CA -1.127 54.703 55.803 0.044 0.000 0.755 252 Q CB 2.183 30.958 28.738 0.062 0.000 1.470 252 Q HN 0.772 nan 8.270 nan 0.000 0.434 253 K N 0.177 120.588 120.400 0.019 0.000 2.087 253 K HA 0.731 5.051 4.320 -0.000 0.000 0.255 253 K C 0.321 176.940 176.600 0.033 0.000 0.988 253 K CA 0.120 56.411 56.287 0.007 0.000 0.915 253 K CB 1.292 33.794 32.500 0.004 0.000 1.043 253 K HN 1.005 nan 8.250 nan 0.000 0.457 254 G N -0.009 108.816 108.800 0.042 0.000 2.627 254 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.214 254 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.214 254 G C 0.276 175.244 174.900 0.113 0.000 1.331 254 G CA -0.387 44.757 45.100 0.073 0.000 0.891 254 G HN 0.730 nan 8.290 nan 0.000 0.539 255 G N -1.037 107.852 108.800 0.148 0.000 3.575 255 G HA2 0.412 4.372 3.960 -0.000 0.000 0.273 255 G HA3 0.412 4.372 3.960 -0.000 0.000 0.273 255 G C 0.258 175.278 174.900 0.200 0.000 1.053 255 G CA 1.021 46.275 45.100 0.255 0.000 0.803 255 G HN 0.661 nan 8.290 nan 0.000 0.528 256 D N 1.501 121.964 120.400 0.106 0.000 2.801 256 D HA 0.094 4.734 4.640 -0.000 0.000 0.232 256 D C 1.758 178.092 176.300 0.057 0.000 1.128 256 D CA -0.337 53.687 54.000 0.040 0.000 1.003 256 D CB -0.044 40.776 40.800 0.034 0.000 1.110 256 D HN 0.103 nan 8.370 nan 0.000 0.477 257 L N 1.244 122.513 121.223 0.078 0.000 2.043 257 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 257 L C 2.212 179.142 176.870 0.100 0.000 1.075 257 L CA 1.376 56.292 54.840 0.127 0.000 0.752 257 L CB -0.045 42.160 42.059 0.243 0.000 0.891 257 L HN 0.239 nan 8.230 nan 0.000 0.432 258 K N -0.335 120.080 120.400 0.025 0.000 2.032 258 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 258 K C 2.007 178.663 176.600 0.094 0.000 1.048 258 K CA 1.590 57.926 56.287 0.081 0.000 0.927 258 K CB -0.118 32.388 32.500 0.010 0.000 0.712 258 K HN 0.398 nan 8.250 nan 0.000 0.441 259 A N 0.411 123.258 122.820 0.045 0.000 1.902 259 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 259 A C 2.228 179.845 177.584 0.055 0.000 1.181 259 A CA 1.646 53.697 52.037 0.024 0.000 0.623 259 A CB -0.600 18.411 19.000 0.019 0.000 0.818 259 A HN 0.178 nan 8.150 nan 0.000 0.443 260 V N -1.306 118.671 119.914 0.105 0.000 2.295 260 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 260 V C 2.282 178.509 176.094 0.222 0.000 1.049 260 V CA 2.135 64.521 62.300 0.144 0.000 1.024 260 V CB -0.937 30.960 31.823 0.124 0.000 0.648 260 V HN 0.614 nan 8.190 nan 0.000 0.447 261 F N 0.878 120.866 119.950 0.063 0.000 2.216 261 F HA -0.147 4.379 4.527 -0.000 0.000 0.300 261 F C 2.677 178.553 175.800 0.127 0.000 1.085 261 F CA 1.421 59.492 58.000 0.119 0.000 1.326 261 F CB -0.573 38.486 39.000 0.099 0.000 1.027 261 F HN 0.128 nan 8.300 nan 0.000 0.497 262 S N 0.159 115.788 115.700 -0.117 0.000 2.354 262 S HA -0.279 4.191 4.470 -0.000 0.000 0.219 262 S C 2.399 176.778 174.600 -0.368 0.000 1.035 262 S CA 1.679 59.571 58.200 -0.513 0.000 1.037 262 S CB -0.515 62.406 63.200 -0.465 0.000 0.956 262 S HN 0.491 nan 8.310 nan 0.000 0.428 263 R N -0.697 119.710 120.500 -0.155 0.000 2.094 263 R HA -0.161 4.178 4.340 -0.000 0.000 0.239 263 R C 2.192 178.460 176.300 -0.053 0.000 1.137 263 R CA 2.175 58.205 56.100 -0.116 0.000 0.943 263 R CB -0.809 29.509 30.300 0.030 0.000 0.850 263 R HN 0.544 nan 8.270 nan 0.000 0.433 264 F N 0.710 120.682 119.950 0.037 0.000 2.065 264 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 264 F C 2.100 177.921 175.800 0.035 0.000 1.112 264 F CA 1.972 60.096 58.000 0.207 0.000 1.212 264 F CB -0.655 38.459 39.000 0.190 0.000 0.975 264 F HN 0.157 nan 8.300 nan 0.000 0.476 265 A N 0.363 123.094 122.820 -0.149 0.000 1.898 265 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 265 A C 2.322 179.779 177.584 -0.212 0.000 1.181 265 A CA 1.515 53.375 52.037 -0.294 0.000 0.620 265 A CB -0.655 18.082 19.000 -0.438 0.000 0.819 265 A HN 0.472 nan 8.150 nan 0.000 0.442 266 R N -0.821 119.564 120.500 -0.191 0.000 2.062 266 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 266 R C 2.466 178.628 176.300 -0.230 0.000 1.136 266 R CA 1.170 57.169 56.100 -0.167 0.000 0.948 266 R CB -0.772 29.421 30.300 -0.178 0.000 0.845 266 R HN 0.511 nan 8.270 nan 0.000 0.430 267 G N 1.414 110.001 108.800 -0.355 0.000 2.476 267 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 267 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 267 G C 1.456 176.260 174.900 -0.159 0.000 1.164 267 G CA 0.603 45.465 45.100 -0.397 0.000 0.768 267 G HN 0.116 nan 8.290 nan 0.000 0.560 268 L N -0.264 120.844 121.223 -0.192 0.000 1.970 268 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 268 L C 3.032 179.789 176.870 -0.188 0.000 1.071 268 L CA 0.931 55.620 54.840 -0.251 0.000 0.751 268 L CB -0.415 41.355 42.059 -0.482 0.000 0.889 268 L HN 0.225 nan 8.230 nan 0.000 0.432 269 L N -0.450 120.671 121.223 -0.169 0.000 1.990 269 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 269 L C 2.600 179.410 176.870 -0.101 0.000 1.072 269 L CA 1.612 56.385 54.840 -0.111 0.000 0.755 269 L CB -0.458 41.547 42.059 -0.089 0.000 0.889 269 L HN 0.303 nan 8.230 nan 0.000 0.432 270 E N -0.157 119.974 120.200 -0.116 0.000 2.058 270 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 270 E C 2.074 178.608 176.600 -0.110 0.000 0.997 270 E CA 1.608 57.943 56.400 -0.107 0.000 0.801 270 E CB -0.212 29.414 29.700 -0.124 0.000 0.746 270 E HN 0.203 nan 8.360 nan 0.000 0.450 271 V N 0.912 120.748 119.914 -0.130 0.000 2.255 271 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 271 V C 2.476 178.506 176.094 -0.106 0.000 1.051 271 V CA 2.369 64.587 62.300 -0.137 0.000 1.018 271 V CB -0.724 31.007 31.823 -0.153 0.000 0.641 271 V HN 0.460 nan 8.190 nan 0.000 0.445 272 E N 0.245 120.389 120.200 -0.094 0.000 2.070 272 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 272 E C 2.438 179.010 176.600 -0.045 0.000 1.004 272 E CA 1.843 58.208 56.400 -0.060 0.000 0.805 272 E CB -0.229 29.443 29.700 -0.046 0.000 0.744 272 E HN 0.467 nan 8.360 nan 0.000 0.451 273 R N 0.125 120.593 120.500 -0.054 0.000 2.083 273 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 273 R C 2.552 178.827 176.300 -0.043 0.000 1.137 273 R CA 1.599 57.672 56.100 -0.045 0.000 0.951 273 R CB -0.256 30.014 30.300 -0.050 0.000 0.851 273 R HN 0.285 nan 8.270 nan 0.000 0.434 274 L N -0.032 121.157 121.223 -0.057 0.000 2.046 274 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 274 L C 2.639 179.486 176.870 -0.039 0.000 1.077 274 L CA 1.334 56.141 54.840 -0.055 0.000 0.747 274 L CB -0.339 41.672 42.059 -0.080 0.000 0.896 274 L HN 0.291 nan 8.230 nan 0.000 0.432 275 M N -0.387 119.189 119.600 -0.040 0.000 2.086 275 M HA -0.223 4.256 4.480 -0.000 0.000 0.261 275 M C 2.308 178.632 176.300 0.041 0.000 1.067 275 M CA 1.809 57.108 55.300 -0.001 0.000 1.116 275 M CB -0.369 32.223 32.600 -0.013 0.000 1.348 275 M HN 0.086 nan 8.290 nan 0.000 0.407 276 K N 0.215 120.621 120.400 0.011 0.000 2.044 276 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 276 K C 1.862 178.461 176.600 -0.003 0.000 1.049 276 K CA 1.703 57.992 56.287 0.003 0.000 0.927 276 K CB -0.355 32.138 32.500 -0.011 0.000 0.713 276 K HN 0.380 nan 8.250 nan 0.000 0.443 277 E N -0.094 120.102 120.200 -0.007 0.000 2.187 277 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 277 E C 0.742 177.342 176.600 0.001 0.000 1.004 277 E CA 1.094 57.488 56.400 -0.010 0.000 0.813 277 E CB 0.038 29.728 29.700 -0.017 0.000 0.736 277 E HN 0.347 nan 8.360 nan 0.000 0.468 278 C N -0.180 119.138 119.300 0.030 0.000 2.881 278 C HA 0.399 4.859 4.460 -0.000 0.000 0.290 278 C C 1.141 176.154 174.990 0.038 0.000 1.362 278 C CA 0.131 59.187 59.018 0.063 0.000 1.757 278 C CB -0.276 27.534 27.740 0.117 0.000 2.265 278 C HN 0.649 nan 8.230 nan 0.000 0.600 279 G N 0.981 109.754 108.800 -0.045 0.000 2.136 279 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 279 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 279 G C -0.316 174.350 174.900 -0.390 0.000 0.989 279 G CA 0.299 45.282 45.100 -0.196 0.000 0.682 279 G HN 0.661 nan 8.290 nan 0.000 0.522 280 H N -0.843 118.208 119.070 -0.032 0.000 2.797 280 H HA 0.772 5.328 4.556 -0.000 0.000 0.362 280 H C 0.735 176.047 175.328 -0.026 0.000 1.183 280 H CA 0.188 56.217 56.048 -0.031 0.000 1.197 280 H CB 1.909 31.644 29.762 -0.045 0.000 1.835 280 H HN 0.582 nan 8.280 nan 0.000 0.567 281 G N -0.454 108.419 108.800 0.122 0.000 2.870 281 G HA2 0.516 4.475 3.960 -0.000 0.000 0.299 281 G HA3 0.516 4.475 3.960 -0.000 0.000 0.299 281 G C -1.567 173.383 174.900 0.082 0.000 1.324 281 G CA -0.972 44.171 45.100 0.073 0.000 0.808 281 G HN 0.439 nan 8.290 nan 0.000 0.535 282 L N 0.491 121.777 121.223 0.106 0.000 2.334 282 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 282 L C 0.307 177.289 176.870 0.186 0.000 1.036 282 L CA -0.678 54.261 54.840 0.165 0.000 0.807 282 L CB 2.026 44.246 42.059 0.268 0.000 1.231 282 L HN 0.446 nan 8.230 nan 0.000 0.438 283 M N 3.954 123.664 119.600 0.184 0.000 2.220 283 M HA 0.140 4.620 4.480 -0.000 0.000 0.343 283 M C -0.897 175.480 176.300 0.129 0.000 1.470 283 M CA 0.174 55.536 55.300 0.102 0.000 1.161 283 M CB -0.101 32.531 32.600 0.053 0.000 1.737 283 M HN 0.488 nan 8.290 nan 0.000 0.464 284 H N 5.614 124.626 119.070 -0.098 0.000 2.744 284 H HA 0.311 4.867 4.556 -0.000 0.000 0.339 284 H C -1.715 173.481 175.328 -0.220 0.000 1.004 284 H CA -0.549 55.345 56.048 -0.258 0.000 1.257 284 H CB 1.253 30.806 29.762 -0.348 0.000 1.552 284 H HN 0.781 nan 8.280 nan 0.000 0.522 285 N N 3.210 121.498 118.700 -0.688 0.000 2.492 285 N HA -0.039 4.700 4.740 -0.000 0.000 0.289 285 N C 0.336 175.479 175.510 -0.611 0.000 1.133 285 N CA -0.178 52.577 53.050 -0.492 0.000 0.961 285 N CB 1.923 40.143 38.487 -0.445 0.000 1.186 285 N HN 0.716 nan 8.380 nan 0.000 0.493 286 D N 1.395 121.647 120.400 -0.246 0.000 2.123 286 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 286 D C 1.903 178.159 176.300 -0.073 0.000 0.976 286 D CA 1.263 55.208 54.000 -0.092 0.000 0.831 286 D CB 0.281 41.085 40.800 0.007 0.000 0.974 286 D HN 0.542 nan 8.370 nan 0.000 0.469 287 R N -0.458 119.995 120.500 -0.079 0.000 2.080 287 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 287 R C 1.713 177.984 176.300 -0.048 0.000 1.107 287 R CA 0.570 56.675 56.100 0.009 0.000 0.980 287 R CB 0.021 30.361 30.300 0.068 0.000 0.879 287 R HN 0.236 nan 8.270 nan 0.000 0.439 288 L N 0.453 121.497 121.223 -0.299 0.000 2.640 288 L HA 0.284 4.623 4.340 -0.000 0.000 0.230 288 L C 1.012 177.506 176.870 -0.627 0.000 1.123 288 L CA 0.167 54.716 54.840 -0.485 0.000 0.900 288 L CB 0.425 42.114 42.059 -0.616 0.000 1.146 288 L HN 0.500 nan 8.230 nan 0.000 0.484 289 G N -0.167 108.249 108.800 -0.640 0.000 2.569 289 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.259 289 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.259 289 G C -0.437 174.057 174.900 -0.676 0.000 1.263 289 G CA -0.314 44.340 45.100 -0.743 0.000 0.928 289 G HN 0.069 nan 8.290 nan 0.000 0.572 290 Y N 0.186 120.335 120.300 -0.252 0.000 2.497 290 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 290 Y C 1.289 177.067 175.900 -0.204 0.000 1.199 290 Y CA -0.031 57.983 58.100 -0.142 0.000 1.425 290 Y CB 0.508 38.949 38.460 -0.032 0.000 1.291 290 Y HN 0.381 nan 8.280 nan 0.000 0.562 291 I N 2.754 123.319 120.570 -0.007 0.000 2.530 291 I HA 0.392 4.561 4.170 -0.000 0.000 0.297 291 I C -0.219 175.894 176.117 -0.006 0.000 1.011 291 I CA -0.702 60.549 61.300 -0.082 0.000 1.107 291 I CB 1.233 39.110 38.000 -0.205 0.000 1.285 291 I HN 0.648 nan 8.210 nan 0.000 0.436 292 C N 1.647 120.972 119.300 0.041 0.000 3.318 292 C HA 0.401 4.860 4.460 -0.000 0.000 0.329 292 C C 1.953 176.996 174.990 0.089 0.000 1.449 292 C CA -0.103 58.927 59.018 0.020 0.000 1.397 292 C CB 1.710 29.450 27.740 -0.001 0.000 1.810 292 C HN 0.949 nan 8.230 nan 0.000 0.449 293 T N -1.526 113.034 114.554 0.009 0.000 2.622 293 T HA -0.176 4.173 4.350 -0.000 0.000 0.266 293 T C 0.842 175.520 174.700 -0.038 0.000 1.047 293 T CA 1.381 63.490 62.100 0.016 0.000 1.159 293 T CB -0.488 68.368 68.868 -0.019 0.000 0.863 293 T HN 0.775 nan 8.240 nan 0.000 0.422 294 C N 3.828 123.092 119.300 -0.060 0.000 2.499 294 C HA 0.457 4.917 4.460 -0.000 0.000 0.386 294 C C -1.109 173.792 174.990 -0.150 0.000 1.293 294 C CA -2.032 56.915 59.018 -0.120 0.000 1.884 294 C CB 0.683 28.381 27.740 -0.071 0.000 2.509 294 C HN 0.356 nan 8.230 nan 0.000 0.566 295 P HA -0.140 nan 4.420 nan 0.000 0.218 295 P C 1.616 178.944 177.300 0.047 0.000 1.146 295 P CA 2.421 65.393 63.100 -0.214 0.000 0.813 295 P CB -0.131 31.414 31.700 -0.259 0.000 0.778 296 T N -4.818 109.748 114.554 0.020 0.000 2.977 296 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 296 T C 0.893 175.637 174.700 0.072 0.000 1.105 296 T CA 0.794 62.919 62.100 0.042 0.000 1.116 296 T CB -0.844 67.962 68.868 -0.104 0.000 0.878 296 T HN -0.019 nan 8.240 nan 0.000 0.509 297 N N 1.597 120.307 118.700 0.017 0.000 2.678 297 N HA 0.577 5.317 4.740 -0.000 0.000 0.231 297 N C -0.896 174.596 175.510 -0.031 0.000 1.038 297 N CA -0.032 53.012 53.050 -0.011 0.000 0.932 297 N CB 0.956 39.431 38.487 -0.020 0.000 1.176 297 N HN 0.540 nan 8.380 nan 0.000 0.511 298 M N -0.502 119.038 119.600 -0.099 0.000 2.773 298 M HA 0.479 4.959 4.480 -0.000 0.000 0.270 298 M C 0.370 176.464 176.300 -0.344 0.000 1.238 298 M CA -0.152 55.010 55.300 -0.230 0.000 0.832 298 M CB 1.742 34.136 32.600 -0.343 0.000 1.672 298 M HN 0.539 nan 8.290 nan 0.000 0.480 299 G N 0.642 109.131 108.800 -0.519 0.000 2.588 299 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.273 299 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.273 299 G C 0.515 175.182 174.900 -0.388 0.000 1.211 299 G CA 1.287 45.879 45.100 -0.846 0.000 0.958 299 G HN 1.203 nan 8.290 nan 0.000 0.543 300 T N -1.285 113.227 114.554 -0.070 0.000 2.942 300 T HA 0.255 4.605 4.350 -0.000 0.000 0.265 300 T C 1.735 176.522 174.700 0.145 0.000 1.062 300 T CA 2.268 64.498 62.100 0.217 0.000 1.139 300 T CB -0.227 68.776 68.868 0.225 0.000 0.883 300 T HN 2.262 nan 8.240 nan 0.000 0.468 301 V N -0.407 119.525 119.914 0.030 0.000 5.083 301 V HA -0.138 3.982 4.120 -0.000 0.000 0.286 301 V C 0.089 176.196 176.094 0.022 0.000 0.428 301 V CA 0.526 62.830 62.300 0.005 0.000 0.750 301 V CB -2.820 29.008 31.823 0.007 0.000 0.642 301 V HN 0.542 nan 8.190 nan 0.000 1.362 302 V N 1.822 121.753 119.914 0.029 0.000 2.384 302 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 302 V C 0.580 176.642 176.094 -0.053 0.000 1.020 302 V CA -0.605 61.702 62.300 0.010 0.000 0.850 302 V CB 1.981 33.837 31.823 0.055 0.000 0.987 302 V HN 0.407 nan 8.190 nan 0.000 0.436 303 R N 3.691 124.138 120.500 -0.088 0.000 2.233 303 R HA 0.623 4.962 4.340 -0.000 0.000 0.334 303 R C -0.159 176.066 176.300 -0.124 0.000 1.037 303 R CA -0.144 55.900 56.100 -0.094 0.000 0.920 303 R CB 1.450 31.698 30.300 -0.086 0.000 1.137 303 R HN 0.792 nan 8.270 nan 0.000 0.492 304 A N 2.062 124.816 122.820 -0.111 0.000 2.301 304 A HA 0.580 4.900 4.320 -0.000 0.000 0.312 304 A C -0.110 177.447 177.584 -0.045 0.000 1.182 304 A CA -0.362 51.608 52.037 -0.110 0.000 0.826 304 A CB 0.810 19.735 19.000 -0.125 0.000 1.134 304 A HN 0.720 nan 8.150 nan 0.000 0.501 305 S N 0.584 116.271 115.700 -0.021 0.000 2.550 305 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 305 S C -0.636 173.999 174.600 0.059 0.000 1.145 305 S CA -0.012 58.206 58.200 0.030 0.000 0.852 305 S CB 1.069 64.300 63.200 0.052 0.000 1.119 305 S HN 2.065 nan 8.310 nan 0.000 0.465 306 V N -1.015 118.954 119.914 0.091 0.000 3.141 306 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 306 V C -1.036 175.211 176.094 0.255 0.000 1.157 306 V CA -0.912 61.452 62.300 0.106 0.000 1.041 306 V CB 1.649 33.468 31.823 -0.007 0.000 1.071 306 V HN 1.091 nan 8.190 nan 0.000 0.441 307 H N 1.630 120.712 119.070 0.019 0.000 2.718 307 H HA 0.568 5.124 4.556 -0.000 0.000 0.295 307 H C -1.062 174.291 175.328 0.042 0.000 1.051 307 H CA -0.488 55.581 56.048 0.035 0.000 1.260 307 H CB 1.676 31.452 29.762 0.023 0.000 1.403 307 H HN 0.476 nan 8.280 nan 0.000 0.488 308 L N 3.196 124.506 121.223 0.144 0.000 2.322 308 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 308 L C 0.231 177.193 176.870 0.154 0.000 1.036 308 L CA -0.726 54.192 54.840 0.130 0.000 0.807 308 L CB 1.697 43.819 42.059 0.105 0.000 1.226 308 L HN 0.435 nan 8.230 nan 0.000 0.433 309 R N 4.177 124.758 120.500 0.135 0.000 2.332 309 R HA 0.408 4.748 4.340 -0.000 0.000 0.306 309 R C -1.275 175.085 176.300 0.100 0.000 1.117 309 R CA -0.391 55.756 56.100 0.079 0.000 1.108 309 R CB 0.241 30.534 30.300 -0.011 0.000 1.126 309 R HN 0.575 nan 8.270 nan 0.000 0.548 310 L N 4.846 126.148 121.223 0.131 0.000 2.556 310 L HA 0.369 4.709 4.340 -0.000 0.000 0.245 310 L C 1.410 178.280 176.870 0.000 0.000 1.174 310 L CA -0.437 54.450 54.840 0.078 0.000 1.117 310 L CB 1.104 43.136 42.059 -0.045 0.000 1.409 310 L HN 0.760 nan 8.230 nan 0.000 0.411 311 A N 1.434 124.217 122.820 -0.061 0.000 1.917 311 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 311 A C 1.751 179.092 177.584 -0.405 0.000 1.182 311 A CA 2.005 53.870 52.037 -0.286 0.000 0.633 311 A CB -0.355 18.360 19.000 -0.475 0.000 0.819 311 A HN 0.570 nan 8.150 nan 0.000 0.448 312 F N -1.595 118.339 119.950 -0.028 0.000 2.343 312 F HA 0.223 4.750 4.527 -0.000 0.000 0.286 312 F C 2.009 177.757 175.800 -0.087 0.000 1.057 312 F CA 0.290 58.271 58.000 -0.032 0.000 1.365 312 F CB -0.527 38.469 39.000 -0.006 0.000 1.114 312 F HN 0.058 nan 8.300 nan 0.000 0.545 313 L N 1.021 122.265 121.223 0.034 0.000 2.081 313 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 313 L C 2.618 179.178 176.870 -0.517 0.000 1.080 313 L CA 2.058 56.758 54.840 -0.232 0.000 0.754 313 L CB -0.492 41.368 42.059 -0.331 0.000 0.893 313 L HN 0.363 nan 8.230 nan 0.000 0.433 314 E N 0.186 120.062 120.200 -0.540 0.000 2.160 314 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 314 E C 0.787 177.286 176.600 -0.167 0.000 0.991 314 E CA 1.111 57.162 56.400 -0.582 0.000 0.810 314 E CB 0.088 29.707 29.700 -0.136 0.000 0.742 314 E HN 0.288 nan 8.360 nan 0.000 0.466 315 K N 0.962 121.333 120.400 -0.049 0.000 2.827 315 K HA 0.120 4.440 4.320 -0.000 0.000 0.222 315 K C -0.868 175.781 176.600 0.082 0.000 1.114 315 K CA -0.086 56.226 56.287 0.041 0.000 1.206 315 K CB -0.014 32.502 32.500 0.028 0.000 1.035 315 K HN 0.232 nan 8.250 nan 0.000 0.464 316 H N -0.144 118.937 119.070 0.018 0.000 2.469 316 H HA 0.202 4.758 4.556 -0.000 0.000 0.342 316 H C -1.794 173.602 175.328 0.115 0.000 1.115 316 H CA -1.680 54.401 56.048 0.056 0.000 1.204 316 H CB 1.964 31.745 29.762 0.031 0.000 1.492 316 H HN -0.119 nan 8.280 nan 0.000 0.499 317 P HA -0.151 nan 4.420 nan 0.000 0.213 317 P C 0.486 177.854 177.300 0.114 0.000 1.170 317 P CA 1.481 64.555 63.100 -0.044 0.000 0.898 317 P CB 0.260 31.872 31.700 -0.148 0.000 0.787 318 R N -1.632 119.014 120.500 0.243 0.000 2.340 318 R HA 0.060 4.400 4.340 -0.000 0.000 0.215 318 R C 1.708 178.160 176.300 0.254 0.000 1.017 318 R CA -0.027 56.211 56.100 0.231 0.000 1.111 318 R CB -0.841 29.591 30.300 0.220 0.000 1.049 318 R HN 0.218 nan 8.270 nan 0.000 0.490 319 F N 2.106 122.133 119.950 0.129 0.000 2.146 319 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 319 F C 0.812 176.602 175.800 -0.018 0.000 1.096 319 F CA 1.391 59.415 58.000 0.039 0.000 1.275 319 F CB -0.044 38.977 39.000 0.035 0.000 1.008 319 F HN -0.057 nan 8.300 nan 0.000 0.480 320 D N -0.286 119.967 120.400 -0.244 0.000 2.234 320 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 320 D C 2.143 178.328 176.300 -0.192 0.000 0.962 320 D CA 1.008 54.785 54.000 -0.372 0.000 0.855 320 D CB -0.358 40.282 40.800 -0.265 0.000 0.951 320 D HN 0.476 nan 8.370 nan 0.000 0.500 321 E N 0.435 120.584 120.200 -0.085 0.000 2.077 321 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 321 E C 1.931 178.501 176.600 -0.049 0.000 0.989 321 E CA 0.697 57.066 56.400 -0.053 0.000 0.800 321 E CB -0.051 29.645 29.700 -0.007 0.000 0.746 321 E HN 0.256 nan 8.360 nan 0.000 0.452 322 M N 0.208 119.796 119.600 -0.020 0.000 2.099 322 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 322 M C 2.105 178.380 176.300 -0.043 0.000 1.067 322 M CA 1.073 56.366 55.300 -0.010 0.000 1.124 322 M CB -0.079 32.543 32.600 0.037 0.000 1.353 322 M HN 0.178 nan 8.290 nan 0.000 0.410 323 L N 0.731 121.900 121.223 -0.091 0.000 2.021 323 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 323 L C 2.506 179.315 176.870 -0.101 0.000 1.074 323 L CA 2.378 57.147 54.840 -0.117 0.000 0.760 323 L CB -1.794 40.109 42.059 -0.259 0.000 0.889 323 L HN 0.512 nan 8.230 nan 0.000 0.433 324 G N -1.096 107.627 108.800 -0.128 0.000 2.511 324 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 324 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 324 G C 1.676 176.507 174.900 -0.115 0.000 1.218 324 G CA 0.809 45.823 45.100 -0.143 0.000 0.788 324 G HN 0.379 nan 8.290 nan 0.000 0.560 325 K N -0.031 120.321 120.400 -0.080 0.000 2.281 325 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 325 K C 2.191 178.770 176.600 -0.034 0.000 1.046 325 K CA 0.515 56.769 56.287 -0.055 0.000 0.938 325 K CB -0.197 32.281 32.500 -0.037 0.000 0.737 325 K HN 0.298 nan 8.250 nan 0.000 0.458 326 L N 0.525 121.732 121.223 -0.028 0.000 2.591 326 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 326 L C 0.045 176.925 176.870 0.017 0.000 1.133 326 L CA -0.067 54.772 54.840 -0.002 0.000 0.880 326 L CB -0.126 41.935 42.059 0.004 0.000 1.033 326 L HN 0.148 nan 8.230 nan 0.000 0.450 327 R N 0.430 120.927 120.500 -0.005 0.000 3.416 327 R HA -0.163 4.177 4.340 -0.000 0.000 0.263 327 R C -0.542 175.844 176.300 0.143 0.000 1.053 327 R CA 0.622 56.747 56.100 0.042 0.000 0.705 327 R CB -2.402 27.958 30.300 0.099 0.000 1.124 327 R HN 0.359 nan 8.270 nan 0.000 0.444 328 L N -0.740 120.534 121.223 0.086 0.000 2.330 328 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 328 L C 1.132 178.076 176.870 0.123 0.000 1.013 328 L CA -0.697 54.207 54.840 0.107 0.000 0.816 328 L CB 1.994 44.080 42.059 0.045 0.000 1.287 328 L HN 0.153 nan 8.230 nan 0.000 0.435 329 G N 0.932 109.817 108.800 0.142 0.000 2.473 329 G HA2 0.709 4.669 3.960 -0.000 0.000 0.321 329 G HA3 0.709 4.669 3.960 -0.000 0.000 0.321 329 G C -1.459 173.476 174.900 0.059 0.000 1.200 329 G CA -0.456 44.722 45.100 0.131 0.000 0.963 329 G HN 0.657 nan 8.290 nan 0.000 0.483 330 K N -0.214 120.206 120.400 0.034 0.000 2.502 330 K HA 0.793 5.113 4.320 -0.000 0.000 0.257 330 K C -0.598 176.052 176.600 0.084 0.000 0.938 330 K CA -0.998 55.318 56.287 0.048 0.000 0.819 330 K CB 2.506 34.995 32.500 -0.019 0.000 1.333 330 K HN 0.561 nan 8.250 nan 0.000 0.434 331 R N 0.823 121.399 120.500 0.127 0.000 2.885 331 R HA 0.543 4.883 4.340 -0.000 0.000 0.260 331 R C -0.050 176.343 176.300 0.155 0.000 1.107 331 R CA -1.189 54.982 56.100 0.118 0.000 0.978 331 R CB 1.223 31.559 30.300 0.059 0.000 1.227 331 R HN 0.806 nan 8.270 nan 0.000 0.473 332 G N -0.342 108.497 108.800 0.065 0.000 2.684 332 G HA2 0.066 4.026 3.960 -0.000 0.000 0.255 332 G HA3 0.066 4.026 3.960 -0.000 0.000 0.255 332 G C -0.290 174.530 174.900 -0.133 0.000 1.219 332 G CA -0.409 44.651 45.100 -0.067 0.000 0.901 332 G HN 0.399 nan 8.290 nan 0.000 0.548 333 T N 1.409 115.827 114.554 -0.226 0.000 4.216 333 T HA 0.217 4.567 4.350 -0.000 0.000 0.221 333 T C 1.948 176.564 174.700 -0.141 0.000 0.939 333 T CA 0.577 62.505 62.100 -0.287 0.000 1.218 333 T CB -0.374 68.346 68.868 -0.248 0.000 1.266 333 T HN 0.789 nan 8.240 nan 0.000 0.917 334 G N 2.777 111.517 108.800 -0.101 0.000 2.833 334 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 334 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 334 G C 1.343 176.257 174.900 0.023 0.000 1.228 334 G CA 0.933 46.027 45.100 -0.009 0.000 0.779 334 G HN 0.723 nan 8.290 nan 0.000 0.651 335 G N -1.260 107.579 108.800 0.065 0.000 3.274 335 G HA2 0.343 4.302 3.960 -0.000 0.000 0.250 335 G HA3 0.343 4.302 3.960 -0.000 0.000 0.250 335 G C 1.286 176.226 174.900 0.066 0.000 1.024 335 G CA 0.679 45.820 45.100 0.067 0.000 0.840 335 G HN 0.347 nan 8.290 nan 0.000 0.522 336 E N 1.394 121.652 120.200 0.097 0.000 2.038 336 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 336 E C 1.534 178.148 176.600 0.023 0.000 1.000 336 E CA 1.219 57.656 56.400 0.061 0.000 0.803 336 E CB -0.228 29.541 29.700 0.115 0.000 0.750 336 E HN 0.224 nan 8.360 nan 0.000 0.448 337 S N -0.902 114.810 115.700 0.019 0.000 3.445 337 S HA -0.195 4.275 4.470 -0.000 0.000 0.319 337 S C 0.935 175.540 174.600 0.007 0.000 1.209 337 S CA 0.975 59.181 58.200 0.011 0.000 0.934 337 S CB -1.423 61.792 63.200 0.024 0.000 0.999 337 S HN 0.312 nan 8.310 nan 0.000 0.582 338 S N -1.404 114.297 115.700 0.002 0.000 3.472 338 S HA 0.491 4.961 4.470 -0.000 0.000 0.247 338 S C 0.227 174.823 174.600 -0.007 0.000 1.084 338 S CA -0.083 58.117 58.200 0.001 0.000 0.795 338 S CB 0.129 63.333 63.200 0.007 0.000 0.892 338 S HN 0.256 nan 8.310 nan 0.000 0.513 339 L N 2.181 123.398 121.223 -0.009 0.000 2.431 339 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 339 L C 0.469 177.325 176.870 -0.023 0.000 1.098 339 L CA -0.042 54.789 54.840 -0.014 0.000 0.800 339 L CB 0.461 42.513 42.059 -0.012 0.000 1.210 339 L HN 0.315 nan 8.230 nan 0.000 0.465 340 A N 0.468 123.272 122.820 -0.026 0.000 2.507 340 A HA 0.357 4.677 4.320 -0.000 0.000 0.281 340 A C -0.069 177.488 177.584 -0.044 0.000 1.154 340 A CA 0.287 52.303 52.037 -0.037 0.000 0.828 340 A CB -0.922 18.057 19.000 -0.034 0.000 1.069 340 A HN 0.619 nan 8.150 nan 0.000 0.522 341 T N 2.907 117.425 114.554 -0.059 0.000 3.305 341 T HA 0.203 4.553 4.350 -0.000 0.000 0.348 341 T C -0.169 174.462 174.700 -0.114 0.000 1.394 341 T CA -0.387 61.672 62.100 -0.069 0.000 1.549 341 T CB 0.526 69.364 68.868 -0.049 0.000 0.962 341 T HN 0.613 nan 8.240 nan 0.000 0.609 342 D N 0.970 121.304 120.400 -0.111 0.000 2.259 342 D HA 0.049 4.689 4.640 -0.000 0.000 0.216 342 D C 1.563 177.760 176.300 -0.171 0.000 0.961 342 D CA 0.705 54.626 54.000 -0.132 0.000 0.878 342 D CB 0.370 41.113 40.800 -0.095 0.000 1.009 342 D HN 0.284 nan 8.370 nan 0.000 0.490 343 S N 0.097 115.719 115.700 -0.130 0.000 2.685 343 S HA 0.125 4.595 4.470 -0.000 0.000 0.240 343 S C 0.064 174.621 174.600 -0.072 0.000 0.967 343 S CA -0.051 58.100 58.200 -0.081 0.000 1.009 343 S CB 0.188 63.357 63.200 -0.053 0.000 0.776 343 S HN 0.086 nan 8.310 nan 0.000 0.467 344 T N 1.926 116.335 114.554 -0.241 0.000 2.795 344 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 344 T C -0.872 173.587 174.700 -0.401 0.000 0.980 344 T CA -0.198 61.796 62.100 -0.177 0.000 1.012 344 T CB 0.669 69.462 68.868 -0.126 0.000 0.936 344 T HN 0.155 nan 8.240 nan 0.000 0.457 345 Y N 0.480 120.740 120.300 -0.067 0.000 2.545 345 Y HA 0.395 4.945 4.550 -0.000 0.000 0.348 345 Y C 0.041 175.853 175.900 -0.146 0.000 1.002 345 Y CA -1.514 56.540 58.100 -0.076 0.000 1.039 345 Y CB 1.447 39.934 38.460 0.045 0.000 1.271 345 Y HN 0.542 nan 8.280 nan 0.000 0.467 346 D N 2.146 122.537 120.400 -0.014 0.000 2.453 346 D HA 0.241 4.880 4.640 -0.000 0.000 0.223 346 D C -0.907 175.444 176.300 0.087 0.000 1.183 346 D CA -0.064 53.931 54.000 -0.010 0.000 0.933 346 D CB 0.115 40.896 40.800 -0.032 0.000 1.038 346 D HN 0.204 nan 8.370 nan 0.000 0.513 347 I N 3.227 123.856 120.570 0.098 0.000 2.352 347 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 347 I C 0.736 176.887 176.117 0.057 0.000 1.036 347 I CA -0.402 60.941 61.300 0.072 0.000 1.336 347 I CB 0.147 38.179 38.000 0.053 0.000 1.407 347 I HN 0.357 nan 8.210 nan 0.000 0.497 348 S N 6.012 121.743 115.700 0.053 0.000 2.671 348 S HA 0.557 5.027 4.470 -0.000 0.000 0.299 348 S C -0.470 174.162 174.600 0.052 0.000 1.116 348 S CA -1.046 57.176 58.200 0.038 0.000 0.912 348 S CB 2.111 65.325 63.200 0.023 0.000 1.130 348 S HN 0.623 nan 8.310 nan 0.000 0.501 349 N N 0.432 119.154 118.700 0.036 0.000 2.497 349 N HA -0.018 4.721 4.740 -0.000 0.000 0.268 349 N C 0.180 175.749 175.510 0.098 0.000 1.171 349 N CA -0.469 52.624 53.050 0.072 0.000 0.948 349 N CB 0.387 38.898 38.487 0.040 0.000 1.069 349 N HN 0.966 nan 8.380 nan 0.000 0.460 350 W N 3.370 124.671 121.300 0.002 0.000 2.407 350 W HA 0.212 4.872 4.660 -0.000 0.000 0.305 350 W C 0.564 177.091 176.519 0.014 0.000 1.196 350 W CA 1.324 58.670 57.345 0.002 0.000 1.311 350 W CB -0.142 29.323 29.460 0.008 0.000 1.135 350 W HN 0.683 nan 8.180 nan 0.000 0.514 351 A N 0.824 123.785 122.820 0.234 0.000 2.351 351 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 351 A C 0.812 178.360 177.584 -0.060 0.000 1.087 351 A CA -0.017 52.084 52.037 0.108 0.000 0.798 351 A CB 0.850 20.076 19.000 0.376 0.000 1.033 351 A HN 0.374 nan 8.150 nan 0.000 0.488 352 R N -0.123 120.334 120.500 -0.073 0.000 2.470 352 R HA 0.395 4.735 4.340 -0.000 0.000 0.210 352 R C -0.156 176.105 176.300 -0.066 0.000 0.873 352 R CA 0.306 56.369 56.100 -0.061 0.000 1.015 352 R CB 0.111 30.370 30.300 -0.068 0.000 1.348 352 R HN 0.689 nan 8.270 nan 0.000 0.650 353 L N -1.099 120.058 121.223 -0.110 0.000 2.334 353 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 353 L C 0.851 177.814 176.870 0.155 0.000 1.018 353 L CA 0.173 54.901 54.840 -0.188 0.000 0.811 353 L CB 1.902 43.433 42.059 -0.879 0.000 1.271 353 L HN 0.469 nan 8.230 nan 0.000 0.443 354 G N 0.367 109.390 108.800 0.372 0.000 2.199 354 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 354 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 354 G C 0.040 174.988 174.900 0.080 0.000 0.982 354 G CA -0.237 45.040 45.100 0.295 0.000 0.632 354 G HN 0.395 nan 8.290 nan 0.000 0.529 355 K N 0.515 120.921 120.400 0.010 0.000 2.502 355 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 355 K C 0.500 177.053 176.600 -0.079 0.000 0.938 355 K CA 0.072 56.343 56.287 -0.026 0.000 0.819 355 K CB 1.897 34.432 32.500 0.059 0.000 1.333 355 K HN 0.547 nan 8.250 nan 0.000 0.434 356 S N 0.667 116.327 115.700 -0.067 0.000 2.606 356 S HA 0.055 4.524 4.470 -0.000 0.000 0.257 356 S C 1.087 175.749 174.600 0.104 0.000 1.327 356 S CA -0.086 58.116 58.200 0.004 0.000 0.984 356 S CB 0.565 63.779 63.200 0.023 0.000 0.941 356 S HN 0.511 nan 8.310 nan 0.000 0.576 357 E N 1.482 121.794 120.200 0.187 0.000 2.077 357 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 357 E C 2.136 178.821 176.600 0.141 0.000 0.989 357 E CA 1.713 58.255 56.400 0.237 0.000 0.800 357 E CB -0.428 29.490 29.700 0.362 0.000 0.746 357 E HN 0.904 nan 8.360 nan 0.000 0.452 358 R N 1.302 121.896 120.500 0.156 0.000 2.173 358 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 358 R C 1.826 178.087 176.300 -0.065 0.000 1.035 358 R CA 0.796 56.882 56.100 -0.024 0.000 1.004 358 R CB -0.298 30.151 30.300 0.248 0.000 0.917 358 R HN 0.064 nan 8.270 nan 0.000 0.462 359 E N 1.145 121.349 120.200 0.008 0.000 2.160 359 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 359 E C 1.811 178.404 176.600 -0.011 0.000 0.991 359 E CA 1.393 57.795 56.400 0.004 0.000 0.810 359 E CB -0.139 29.573 29.700 0.020 0.000 0.742 359 E HN 0.381 nan 8.360 nan 0.000 0.466 360 L N 0.337 121.550 121.223 -0.017 0.000 2.072 360 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 360 L C 2.426 179.254 176.870 -0.070 0.000 1.079 360 L CA 0.597 55.428 54.840 -0.014 0.000 0.752 360 L CB -0.254 41.809 42.059 0.007 0.000 0.906 360 L HN 0.049 nan 8.230 nan 0.000 0.436 361 V N -0.592 119.212 119.914 -0.183 0.000 2.427 361 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 361 V C 2.408 178.420 176.094 -0.136 0.000 1.051 361 V CA 1.577 63.720 62.300 -0.261 0.000 1.048 361 V CB -0.486 30.931 31.823 -0.678 0.000 0.666 361 V HN 0.405 nan 8.190 nan 0.000 0.456 362 Q N 0.168 119.902 119.800 -0.110 0.000 2.135 362 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 362 Q C 2.103 178.107 176.000 0.006 0.000 0.981 362 Q CA 1.889 57.674 55.803 -0.030 0.000 0.856 362 Q CB -0.611 28.119 28.738 -0.013 0.000 0.902 362 Q HN 0.455 nan 8.270 nan 0.000 0.425 363 V N 0.310 120.226 119.914 0.004 0.000 2.407 363 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 363 V C 2.223 178.338 176.094 0.035 0.000 1.055 363 V CA 1.602 63.919 62.300 0.028 0.000 1.049 363 V CB -0.548 31.300 31.823 0.042 0.000 0.662 363 V HN 0.478 nan 8.190 nan 0.000 0.455 364 L N -0.269 120.970 121.223 0.025 0.000 2.046 364 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 364 L C 2.403 179.321 176.870 0.080 0.000 1.077 364 L CA 1.927 56.789 54.840 0.037 0.000 0.747 364 L CB -0.237 41.834 42.059 0.020 0.000 0.896 364 L HN 0.224 nan 8.230 nan 0.000 0.432 365 V N 0.007 120.000 119.914 0.132 0.000 2.453 365 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 365 V C 2.171 178.370 176.094 0.175 0.000 1.048 365 V CA 1.738 64.194 62.300 0.261 0.000 1.049 365 V CB -0.539 31.398 31.823 0.190 0.000 0.672 365 V HN 0.423 nan 8.190 nan 0.000 0.457 366 D N 0.681 121.137 120.400 0.093 0.000 2.144 366 D HA -0.082 4.557 4.640 -0.000 0.000 0.200 366 D C 2.174 178.503 176.300 0.048 0.000 0.978 366 D CA 1.540 55.579 54.000 0.065 0.000 0.833 366 D CB -0.495 40.331 40.800 0.042 0.000 0.961 366 D HN 0.454 nan 8.370 nan 0.000 0.470 367 G N 0.767 109.590 108.800 0.039 0.000 2.434 367 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 367 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 367 G C 1.853 176.750 174.900 -0.004 0.000 1.202 367 G CA 0.664 45.775 45.100 0.018 0.000 0.788 367 G HN 0.219 nan 8.290 nan 0.000 0.539 368 V N 1.534 121.426 119.914 -0.037 0.000 2.469 368 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 368 V C 2.731 178.761 176.094 -0.107 0.000 1.064 368 V CA 1.937 64.150 62.300 -0.144 0.000 1.066 368 V CB -0.515 31.067 31.823 -0.401 0.000 0.667 368 V HN 0.301 nan 8.190 nan 0.000 0.461 369 N N -0.002 118.704 118.700 0.010 0.000 2.058 369 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 369 N C 1.767 177.264 175.510 -0.021 0.000 1.037 369 N CA 1.520 54.593 53.050 0.038 0.000 0.848 369 N CB -0.511 38.032 38.487 0.094 0.000 1.021 369 N HN 0.421 nan 8.380 nan 0.000 0.422 370 L N 0.298 121.514 121.223 -0.011 0.000 1.994 370 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 370 L C 1.784 178.630 176.870 -0.040 0.000 1.071 370 L CA 0.987 55.814 54.840 -0.023 0.000 0.745 370 L CB -0.343 41.711 42.059 -0.008 0.000 0.892 370 L HN 0.065 nan 8.230 nan 0.000 0.431 371 L N 0.052 121.257 121.223 -0.029 0.000 1.991 371 L HA -0.345 3.994 4.340 -0.000 0.000 0.221 371 L C 2.356 179.187 176.870 -0.064 0.000 1.079 371 L CA 2.163 56.989 54.840 -0.024 0.000 0.778 371 L CB -0.947 41.111 42.059 -0.003 0.000 0.893 371 L HN 0.249 nan 8.230 nan 0.000 0.437 372 I N -1.211 119.284 120.570 -0.126 0.000 2.127 372 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 372 I C 2.625 178.605 176.117 -0.228 0.000 1.075 372 I CA 1.336 62.473 61.300 -0.271 0.000 1.334 372 I CB -0.659 37.084 38.000 -0.427 0.000 1.040 372 I HN 0.298 nan 8.210 nan 0.000 0.405 373 A N 0.144 122.870 122.820 -0.156 0.000 1.915 373 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 373 A C 2.406 179.934 177.584 -0.092 0.000 1.198 373 A CA 2.536 54.508 52.037 -0.108 0.000 0.647 373 A CB -1.468 17.491 19.000 -0.068 0.000 0.825 373 A HN 0.608 nan 8.150 nan 0.000 0.456 374 C N -1.537 117.712 119.300 -0.084 0.000 2.467 374 C HA 0.010 4.470 4.460 -0.000 0.000 0.279 374 C C 2.383 177.323 174.990 -0.084 0.000 1.347 374 C CA 0.869 59.833 59.018 -0.092 0.000 1.748 374 C CB -1.257 26.420 27.740 -0.104 0.000 1.977 374 C HN 0.776 nan 8.230 nan 0.000 0.501 375 D N 0.832 121.208 120.400 -0.039 0.000 2.117 375 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 375 D C 2.202 178.508 176.300 0.010 0.000 0.987 375 D CA 1.273 55.309 54.000 0.061 0.000 0.829 375 D CB 0.012 40.942 40.800 0.216 0.000 0.961 375 D HN 0.446 nan 8.370 nan 0.000 0.460 376 K N -0.212 120.173 120.400 -0.025 0.000 2.103 376 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 376 K C 2.089 178.608 176.600 -0.136 0.000 1.052 376 K CA 0.835 57.086 56.287 -0.060 0.000 0.945 376 K CB -0.037 32.438 32.500 -0.041 0.000 0.722 376 K HN -0.025 nan 8.250 nan 0.000 0.443 377 K N 1.625 121.958 120.400 -0.112 0.000 2.097 377 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 377 K C 1.882 178.401 176.600 -0.134 0.000 1.049 377 K CA 0.882 57.105 56.287 -0.106 0.000 0.933 377 K CB -0.071 32.381 32.500 -0.081 0.000 0.717 377 K HN 0.030 nan 8.250 nan 0.000 0.442 378 L N 0.321 121.448 121.223 -0.159 0.000 2.005 378 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 378 L C 2.535 179.170 176.870 -0.391 0.000 1.072 378 L CA 1.636 56.374 54.840 -0.171 0.000 0.744 378 L CB -0.592 41.426 42.059 -0.068 0.000 0.895 378 L HN 0.382 nan 8.230 nan 0.000 0.433 379 E N 0.728 120.468 120.200 -0.767 0.000 2.136 379 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 379 E C 1.804 178.095 176.600 -0.516 0.000 1.019 379 E CA 1.546 57.204 56.400 -1.237 0.000 0.819 379 E CB -0.042 29.057 29.700 -1.002 0.000 0.739 379 E HN 0.477 nan 8.360 nan 0.000 0.458 380 A N -0.209 122.437 122.820 -0.290 0.000 2.261 380 A HA 0.230 4.549 4.320 -0.000 0.000 0.208 380 A C 1.549 179.067 177.584 -0.111 0.000 1.223 380 A CA 0.939 52.884 52.037 -0.154 0.000 0.833 380 A CB -0.640 18.297 19.000 -0.104 0.000 0.830 380 A HN 0.511 nan 8.150 nan 0.000 0.483 381 G N -1.284 107.439 108.800 -0.128 0.000 2.168 381 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 381 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 381 G C 0.117 174.995 174.900 -0.038 0.000 0.997 381 G CA 0.755 45.818 45.100 -0.062 0.000 0.708 381 G HN 0.658 nan 8.290 nan 0.000 0.520 382 Q N -0.525 119.245 119.800 -0.051 0.000 2.240 382 Q HA 0.664 5.003 4.340 -0.000 0.000 0.260 382 Q C 0.185 176.175 176.000 -0.018 0.000 1.018 382 Q CA -0.447 55.338 55.803 -0.030 0.000 0.898 382 Q CB 1.519 30.235 28.738 -0.036 0.000 1.301 382 Q HN 0.173 nan 8.270 nan 0.000 0.469 383 S N 0.831 116.529 115.700 -0.004 0.000 2.565 383 S HA 0.214 4.684 4.470 -0.000 0.000 0.274 383 S C 0.474 175.067 174.600 -0.012 0.000 1.309 383 S CA -0.544 57.663 58.200 0.012 0.000 1.043 383 S CB 0.378 63.593 63.200 0.023 0.000 0.939 383 S HN 0.561 nan 8.310 nan 0.000 0.504 384 I N 1.601 122.159 120.570 -0.021 0.000 3.927 384 I HA 0.396 4.566 4.170 -0.000 0.000 0.332 384 I C 0.838 176.938 176.117 -0.029 0.000 1.485 384 I CA 0.079 61.344 61.300 -0.059 0.000 1.131 384 I CB -0.933 36.979 38.000 -0.147 0.000 1.092 384 I HN 0.446 nan 8.210 nan 0.000 0.410 385 D N 1.665 122.072 120.400 0.011 0.000 2.178 385 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 385 D C 1.641 177.948 176.300 0.013 0.000 0.980 385 D CA 1.383 55.401 54.000 0.030 0.000 0.842 385 D CB 0.132 40.957 40.800 0.041 0.000 0.948 385 D HN 0.393 nan 8.370 nan 0.000 0.472 386 D N -1.192 119.209 120.400 0.002 0.000 2.349 386 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 386 D C 1.651 177.947 176.300 -0.006 0.000 1.016 386 D CA 0.155 54.154 54.000 -0.001 0.000 0.870 386 D CB 0.343 41.141 40.800 -0.002 0.000 0.917 386 D HN 0.286 nan 8.370 nan 0.000 0.524 387 M N 0.056 119.648 119.600 -0.013 0.000 2.325 387 M HA 0.122 4.602 4.480 -0.000 0.000 0.265 387 M C 1.212 177.504 176.300 -0.014 0.000 1.094 387 M CA 0.380 55.669 55.300 -0.018 0.000 1.161 387 M CB -0.104 32.476 32.600 -0.033 0.000 1.358 387 M HN -0.157 nan 8.290 nan 0.000 0.446 388 I N 4.096 124.659 120.570 -0.012 0.000 2.741 388 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 388 I C -1.769 174.347 176.117 -0.001 0.000 1.192 388 I CA -1.425 59.873 61.300 -0.004 0.000 1.426 388 I CB -0.300 37.705 38.000 0.009 0.000 1.367 388 I HN -0.052 nan 8.210 nan 0.000 0.563 389 P HA -0.022 nan 4.420 nan 0.000 0.261 389 P C -0.417 176.881 177.300 -0.003 0.000 1.183 389 P CA 0.112 63.210 63.100 -0.003 0.000 0.761 389 P CB 0.314 32.011 31.700 -0.006 0.000 0.785 390 K N 0.000 120.399 120.400 -0.002 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 390 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543