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 1ot5_1_A DATA FIRST_RESID 123 DATA SEQUENCE PVKEAEDKLS INDPLFERQW HLVNPSFPGS DINVLDLWYN NITGAGVVAA DATA SEQUENCE IVDDGLDYEN EDLKDNFCAE GSWDFNDNTN LPKPRLSDDY HGTRCAGEIA DATA SEQUENCE AKKGNNFcGV GVGYNAKISG IRILSGDITT EDEAASLIYG LDVNDIYSCS DATA SEQUENCE WGPADDGRHL QGPSDLVKKA LVKGVTEGRD SKGAIYVFAS GNGGTRGDNc DATA SEQUENCE NYDGYTNSIY SITIGAIDHK DLHPPYSEGc SAVMAVTYSS GSGEYIHSSD DATA SEQUENCE INGRcSNSHG GTSAAAPLAA GVYTLLLEAN PNLTWRDVQY LSILSAVGLE DATA SEQUENCE KNADGDWRDS AMGKKYSHRY GFGKIDAHKL IEMSKTWENV NAQTWFYLPT DATA SEQUENCE LYVSQSTNST EETLESVITI SEKSLQDANF KRIEHVTVTV DIDTEIRGTT DATA SEQUENCE TVDLISPAGI ISNLGVVRPR DVSSEGFKDW TFMSVAHWGE NGVGDWKIKV DATA SEQUENCE KTTENGHRID FHSWRLKLFG ESIDSSK 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 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P C 0.000 177.371 177.300 0.118 0.000 1.155 123 P CA 0.000 63.147 63.100 0.078 0.000 0.800 123 P CB 0.000 31.728 31.700 0.046 0.000 0.726 124 V N 1.332 121.307 119.914 0.101 0.000 2.649 124 V HA 0.030 4.150 4.120 0.000 0.000 0.248 124 V C 2.351 178.587 176.094 0.237 0.000 1.054 124 V CA 1.938 64.330 62.300 0.153 0.000 1.073 124 V CB -0.428 31.411 31.823 0.026 0.000 0.699 124 V HN 0.226 nan 8.190 nan 0.000 0.463 125 K N 0.026 120.516 120.400 0.150 0.000 2.228 125 K HA -0.073 4.247 4.320 0.000 0.000 0.202 125 K C 2.069 178.746 176.600 0.128 0.000 1.051 125 K CA 0.833 57.199 56.287 0.131 0.000 0.960 125 K CB -0.013 32.536 32.500 0.081 0.000 0.743 125 K HN 0.468 nan 8.250 nan 0.000 0.458 126 E N 0.852 121.134 120.200 0.137 0.000 2.106 126 E HA -0.155 4.195 4.350 0.000 0.000 0.192 126 E C 2.010 178.727 176.600 0.196 0.000 0.984 126 E CA 1.123 57.602 56.400 0.131 0.000 0.806 126 E CB -0.220 29.559 29.700 0.131 0.000 0.750 126 E HN 0.286 nan 8.360 nan 0.000 0.458 127 A N 2.021 125.007 122.820 0.277 0.000 1.855 127 A HA -0.188 4.132 4.320 0.000 0.000 0.215 127 A C 2.103 179.790 177.584 0.172 0.000 1.191 127 A CA 1.397 53.637 52.037 0.340 0.000 0.613 127 A CB -0.529 18.737 19.000 0.443 0.000 0.829 127 A HN 0.201 nan 8.150 nan 0.000 0.442 128 E N -0.553 119.735 120.200 0.146 0.000 2.130 128 E HA -0.247 4.103 4.350 0.000 0.000 0.196 128 E C 1.428 178.029 176.600 0.002 0.000 0.998 128 E CA 1.377 57.783 56.400 0.010 0.000 0.806 128 E CB -0.199 29.555 29.700 0.090 0.000 0.738 128 E HN 0.641 nan 8.360 nan 0.000 0.459 129 D N -0.091 120.338 120.400 0.048 0.000 2.347 129 D HA -0.048 4.592 4.640 0.000 0.000 0.215 129 D C 1.667 177.979 176.300 0.020 0.000 0.976 129 D CA 0.764 54.779 54.000 0.025 0.000 0.884 129 D CB 0.226 41.044 40.800 0.030 0.000 0.915 129 D HN -0.043 nan 8.370 nan 0.000 0.526 130 K N -0.825 119.609 120.400 0.058 0.000 2.214 130 K HA 0.133 4.453 4.320 0.000 0.000 0.201 130 K C 0.884 177.531 176.600 0.077 0.000 1.049 130 K CA 0.281 56.604 56.287 0.060 0.000 0.978 130 K CB 0.399 32.953 32.500 0.089 0.000 0.842 130 K HN 0.025 nan 8.250 nan 0.000 0.474 131 L N 1.396 122.658 121.223 0.064 0.000 2.700 131 L HA 0.220 4.560 4.340 0.000 0.000 0.234 131 L C -0.069 176.707 176.870 -0.155 0.000 1.156 131 L CA 0.459 55.268 54.840 -0.052 0.000 0.946 131 L CB -0.299 41.666 42.059 -0.157 0.000 1.216 131 L HN 0.050 nan 8.230 nan 0.000 0.493 132 S N 0.878 116.516 115.700 -0.103 0.000 3.628 132 S HA -0.184 4.286 4.470 0.000 0.000 0.373 132 S C 0.518 175.011 174.600 -0.177 0.000 0.968 132 S CA 0.298 58.431 58.200 -0.112 0.000 1.215 132 S CB -1.743 61.402 63.200 -0.092 0.000 0.912 132 S HN 0.340 nan 8.310 nan 0.000 0.495 133 I N 2.572 123.006 120.570 -0.227 0.000 2.322 133 I HA 0.135 4.305 4.170 0.000 0.000 0.292 133 I C 1.141 177.158 176.117 -0.167 0.000 1.060 133 I CA -0.365 60.749 61.300 -0.311 0.000 1.309 133 I CB 0.520 38.168 38.000 -0.587 0.000 1.415 133 I HN 0.380 nan 8.210 nan 0.000 0.492 134 N N 3.882 122.509 118.700 -0.122 0.000 2.214 134 N HA 0.027 4.767 4.740 0.000 0.000 0.214 134 N C -0.400 175.095 175.510 -0.025 0.000 1.132 134 N CA -0.454 52.566 53.050 -0.051 0.000 0.856 134 N CB -0.097 38.367 38.487 -0.039 0.000 1.020 134 N HN 0.434 nan 8.380 nan 0.000 0.509 135 D N 2.253 122.626 120.400 -0.043 0.000 2.382 135 D HA 0.093 4.733 4.640 0.000 0.000 0.259 135 D C -1.445 174.878 176.300 0.038 0.000 1.224 135 D CA -1.106 52.890 54.000 -0.006 0.000 0.894 135 D CB 1.252 42.038 40.800 -0.023 0.000 1.127 135 D HN 0.077 nan 8.370 nan 0.000 0.487 136 P HA -0.194 nan 4.420 nan 0.000 0.216 136 P C 1.189 178.491 177.300 0.003 0.000 1.157 136 P CA 0.595 63.696 63.100 0.001 0.000 0.880 136 P CB 0.230 31.911 31.700 -0.032 0.000 0.791 137 L N -2.445 118.772 121.223 -0.011 0.000 2.313 137 L HA 0.032 4.372 4.340 0.000 0.000 0.214 137 L C 2.077 178.958 176.870 0.020 0.000 1.119 137 L CA 0.927 55.757 54.840 -0.017 0.000 0.809 137 L CB -1.184 40.859 42.059 -0.027 0.000 0.933 137 L HN -0.162 nan 8.230 nan 0.000 0.449 138 F N 0.847 120.760 119.950 -0.061 0.000 2.147 138 F HA -0.307 4.220 4.527 0.000 0.000 0.301 138 F C 2.262 178.030 175.800 -0.053 0.000 1.084 138 F CA 1.950 59.920 58.000 -0.049 0.000 1.268 138 F CB -0.188 38.793 39.000 -0.033 0.000 1.009 138 F HN 0.238 nan 8.300 nan 0.000 0.486 139 E N -0.424 119.705 120.200 -0.118 0.000 2.204 139 E HA -0.209 4.142 4.350 0.000 0.000 0.195 139 E C 2.014 178.477 176.600 -0.229 0.000 0.990 139 E CA 1.074 57.361 56.400 -0.189 0.000 0.821 139 E CB -0.076 29.588 29.700 -0.061 0.000 0.750 139 E HN 0.502 nan 8.360 nan 0.000 0.477 140 R N 0.061 120.411 120.500 -0.250 0.000 2.312 140 R HA 0.094 4.434 4.340 0.000 0.000 0.205 140 R C 0.499 176.616 176.300 -0.304 0.000 0.904 140 R CA -0.010 55.890 56.100 -0.334 0.000 1.052 140 R CB 0.377 30.316 30.300 -0.603 0.000 1.014 140 R HN 0.081 nan 8.270 nan 0.000 0.503 141 Q N 1.673 121.290 119.800 -0.305 0.000 3.159 141 Q HA -0.029 4.311 4.340 0.000 0.000 0.280 141 Q C 0.488 176.160 176.000 -0.548 0.000 1.403 141 Q CA -0.194 55.390 55.803 -0.366 0.000 0.957 141 Q CB -0.027 28.503 28.738 -0.346 0.000 1.729 141 Q HN 0.505 nan 8.270 nan 0.000 0.551 142 W N 1.497 122.714 121.300 -0.138 0.000 2.389 142 W HA -0.222 4.438 4.660 0.000 0.000 0.267 142 W C 1.021 177.438 176.519 -0.170 0.000 1.219 142 W CA 1.095 58.353 57.345 -0.145 0.000 1.189 142 W CB -0.734 28.698 29.460 -0.047 0.000 1.129 142 W HN 0.588 nan 8.180 nan 0.000 0.581 143 H N -0.284 118.258 119.070 -0.880 0.000 2.495 143 H HA -0.048 4.508 4.556 -0.000 0.000 0.287 143 H C 1.854 177.009 175.328 -0.289 0.000 1.033 143 H CA 0.814 56.452 56.048 -0.684 0.000 1.307 143 H CB -0.821 28.465 29.762 -0.793 0.000 1.401 143 H HN 0.119 nan 8.280 nan 0.000 0.555 144 L N 1.078 121.887 121.223 -0.691 0.000 2.049 144 L HA 0.106 4.446 4.340 0.000 0.000 0.203 144 L C 0.844 177.576 176.870 -0.229 0.000 1.074 144 L CA 0.738 55.362 54.840 -0.360 0.000 0.749 144 L CB -0.072 41.877 42.059 -0.184 0.000 0.907 144 L HN 0.249 nan 8.230 nan 0.000 0.439 145 V N 0.315 120.084 119.914 -0.241 0.000 2.567 145 V HA 0.436 4.556 4.120 0.000 0.000 0.298 145 V C -1.060 174.983 176.094 -0.085 0.000 1.047 145 V CA -0.837 61.385 62.300 -0.131 0.000 0.880 145 V CB 1.657 33.434 31.823 -0.076 0.000 1.009 145 V HN 0.325 nan 8.190 nan 0.000 0.429 146 N N 8.766 127.469 118.700 0.006 0.000 2.462 146 N HA 0.493 5.233 4.740 0.000 0.000 0.242 146 N C -1.562 173.995 175.510 0.078 0.000 1.010 146 N CA -1.864 51.249 53.050 0.105 0.000 0.939 146 N CB 2.183 40.761 38.487 0.153 0.000 1.127 146 N HN 0.526 nan 8.380 nan 0.000 0.509 147 P HA -0.022 nan 4.420 nan 0.000 0.221 147 P C 1.124 178.444 177.300 0.034 0.000 1.155 147 P CA 0.499 63.620 63.100 0.034 0.000 0.812 147 P CB 0.617 32.325 31.700 0.014 0.000 0.801 148 S N -1.345 114.410 115.700 0.091 0.000 2.395 148 S HA 0.032 4.502 4.470 0.000 0.000 0.225 148 S C 0.375 174.929 174.600 -0.076 0.000 1.027 148 S CA 0.501 58.738 58.200 0.062 0.000 0.965 148 S CB -0.404 62.936 63.200 0.234 0.000 0.812 148 S HN -0.024 nan 8.310 nan 0.000 0.482 149 F N 1.930 121.872 119.950 -0.014 0.000 2.564 149 F HA 0.472 4.999 4.527 -0.000 0.000 0.368 149 F C -2.684 173.101 175.800 -0.025 0.000 1.127 149 F CA -2.553 55.422 58.000 -0.042 0.000 1.170 149 F CB 1.158 40.097 39.000 -0.101 0.000 1.397 149 F HN -0.039 nan 8.300 nan 0.000 0.493 150 P HA 0.093 nan 4.420 nan 0.000 0.259 150 P C 0.922 178.262 177.300 0.067 0.000 1.163 150 P CA 1.530 64.658 63.100 0.047 0.000 0.760 150 P CB 0.552 32.255 31.700 0.005 0.000 0.762 151 G N 2.419 111.254 108.800 0.058 0.000 2.234 151 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 151 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 151 G C 0.643 175.605 174.900 0.104 0.000 0.997 151 G CA 0.014 45.155 45.100 0.067 0.000 0.623 151 G HN 0.514 nan 8.290 nan 0.000 0.514 152 S N 2.423 118.180 115.700 0.095 0.000 4.069 152 S HA 0.502 4.972 4.470 0.000 0.000 0.192 152 S C -0.071 174.335 174.600 -0.324 0.000 1.441 152 S CA 0.583 58.809 58.200 0.045 0.000 0.994 152 S CB -0.100 63.122 63.200 0.038 0.000 1.456 152 S HN 0.883 nan 8.310 nan 0.000 0.458 153 D N -1.102 119.179 120.400 -0.199 0.000 2.643 153 D HA 0.190 4.830 4.640 0.000 0.000 0.283 153 D C 0.796 177.165 176.300 0.115 0.000 1.242 153 D CA -0.969 52.883 54.000 -0.246 0.000 0.863 153 D CB 0.102 40.830 40.800 -0.120 0.000 1.382 153 D HN 0.137 nan 8.370 nan 0.000 0.444 154 I N -2.750 117.891 120.570 0.119 0.000 3.334 154 I HA 0.114 4.284 4.170 0.000 0.000 0.282 154 I C 0.313 176.442 176.117 0.021 0.000 1.313 154 I CA 0.188 61.573 61.300 0.142 0.000 1.396 154 I CB -0.874 37.176 38.000 0.084 0.000 1.054 154 I HN 0.438 nan 8.210 nan 0.000 0.495 155 N N 0.799 119.479 118.700 -0.033 0.000 2.641 155 N HA -0.186 4.554 4.740 0.000 0.000 0.267 155 N C 0.189 175.616 175.510 -0.139 0.000 1.087 155 N CA 0.838 53.846 53.050 -0.071 0.000 0.731 155 N CB -0.962 37.522 38.487 -0.005 0.000 0.886 155 N HN 0.379 nan 8.380 nan 0.000 0.547 156 V N 2.301 122.026 119.914 -0.315 0.000 3.635 156 V HA 0.229 4.349 4.120 0.000 0.000 0.266 156 V C 2.012 177.685 176.094 -0.703 0.000 1.316 156 V CA 0.537 62.519 62.300 -0.530 0.000 1.060 156 V CB -0.052 31.284 31.823 -0.812 0.000 0.820 156 V HN 0.506 nan 8.190 nan 0.000 0.447 157 L N 0.177 121.050 121.223 -0.584 0.000 2.034 157 L HA -0.264 4.076 4.340 0.000 0.000 0.217 157 L C 2.276 178.804 176.870 -0.569 0.000 1.077 157 L CA 2.387 56.901 54.840 -0.544 0.000 0.769 157 L CB -0.780 41.078 42.059 -0.336 0.000 0.890 157 L HN 0.382 nan 8.230 nan 0.000 0.435 158 D N -0.222 120.033 120.400 -0.242 0.000 2.218 158 D HA -0.133 4.507 4.640 0.000 0.000 0.204 158 D C 2.345 178.726 176.300 0.134 0.000 0.976 158 D CA 1.085 55.102 54.000 0.027 0.000 0.853 158 D CB 0.052 40.876 40.800 0.040 0.000 0.939 158 D HN 0.373 nan 8.370 nan 0.000 0.481 159 L N -0.558 120.693 121.223 0.047 0.000 2.095 159 L HA -0.090 4.250 4.340 0.000 0.000 0.204 159 L C 2.498 179.473 176.870 0.174 0.000 1.080 159 L CA 0.523 55.409 54.840 0.076 0.000 0.759 159 L CB -0.276 41.768 42.059 -0.026 0.000 0.914 159 L HN 0.096 nan 8.230 nan 0.000 0.439 160 W N -0.158 121.109 121.300 -0.055 0.000 2.363 160 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 160 W C 2.511 179.087 176.519 0.095 0.000 1.212 160 W CA 0.619 57.956 57.345 -0.013 0.000 1.260 160 W CB -1.130 28.306 29.460 -0.039 0.000 1.131 160 W HN 0.173 nan 8.180 nan 0.000 0.530 161 Y N 0.079 120.571 120.300 0.321 0.000 2.497 161 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 161 Y C 1.660 177.651 175.900 0.153 0.000 1.137 161 Y CA 0.659 58.879 58.100 0.201 0.000 1.285 161 Y CB -1.222 37.332 38.460 0.156 0.000 0.991 161 Y HN -0.018 nan 8.280 nan 0.000 0.556 162 N N 0.133 119.008 118.700 0.292 0.000 2.279 162 N HA -0.010 4.730 4.740 0.000 0.000 0.226 162 N C 0.130 175.732 175.510 0.153 0.000 1.126 162 N CA 0.166 53.332 53.050 0.194 0.000 0.846 162 N CB -0.178 38.405 38.487 0.160 0.000 1.050 162 N HN 0.232 nan 8.380 nan 0.000 0.502 163 N N 0.388 119.192 118.700 0.173 0.000 2.782 163 N HA -0.161 4.579 4.740 0.000 0.000 0.251 163 N C -1.185 174.382 175.510 0.096 0.000 1.101 163 N CA 0.439 53.566 53.050 0.128 0.000 0.764 163 N CB -0.929 37.615 38.487 0.095 0.000 1.122 163 N HN 0.143 nan 8.380 nan 0.000 0.561 164 I N 1.383 122.023 120.570 0.118 0.000 2.291 164 I HA 0.241 4.411 4.170 0.000 0.000 0.290 164 I C 1.330 177.494 176.117 0.079 0.000 1.050 164 I CA 0.271 61.618 61.300 0.079 0.000 1.245 164 I CB 0.341 38.383 38.000 0.070 0.000 1.405 164 I HN 0.356 nan 8.210 nan 0.000 0.478 165 T N 0.138 114.665 114.554 -0.044 0.000 3.332 165 T HA 0.314 4.664 4.350 0.000 0.000 0.304 165 T C 1.022 175.598 174.700 -0.206 0.000 0.971 165 T CA 0.152 62.094 62.100 -0.264 0.000 0.954 165 T CB 0.332 68.849 68.868 -0.585 0.000 1.175 165 T HN 0.866 nan 8.240 nan 0.000 0.519 166 G N 1.437 110.195 108.800 -0.068 0.000 2.148 166 G HA2 -0.033 3.927 3.960 0.000 0.000 0.254 166 G HA3 -0.033 3.927 3.960 0.000 0.000 0.254 166 G C 0.415 175.298 174.900 -0.028 0.000 0.981 166 G CA -0.122 44.958 45.100 -0.032 0.000 0.670 166 G HN 1.392 nan 8.290 nan 0.000 0.528 167 A N -0.454 122.346 122.820 -0.034 0.000 2.511 167 A HA 0.652 4.972 4.320 0.000 0.000 0.242 167 A C 2.019 179.602 177.584 -0.002 0.000 1.069 167 A CA 1.892 53.920 52.037 -0.013 0.000 0.763 167 A CB 0.062 19.058 19.000 -0.006 0.000 1.001 167 A HN 2.371 nan 8.150 nan 0.000 0.498 168 G N 0.861 109.661 108.800 -0.000 0.000 2.217 168 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 168 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 168 G C 0.203 175.101 174.900 -0.003 0.000 0.990 168 G CA 0.188 45.288 45.100 0.000 0.000 0.627 168 G HN 1.438 nan 8.290 nan 0.000 0.522 169 V N 0.729 120.641 119.914 -0.003 0.000 2.612 169 V HA 0.735 4.855 4.120 0.000 0.000 0.301 169 V C 0.378 176.462 176.094 -0.016 0.000 1.046 169 V CA -0.747 61.550 62.300 -0.006 0.000 0.946 169 V CB 2.017 33.845 31.823 0.008 0.000 1.003 169 V HN 0.356 nan 8.190 nan 0.000 0.459 170 V N 2.577 122.470 119.914 -0.035 0.000 2.487 170 V HA 0.814 4.934 4.120 0.000 0.000 0.298 170 V C 0.082 176.128 176.094 -0.080 0.000 1.028 170 V CA -0.542 61.726 62.300 -0.054 0.000 0.860 170 V CB 1.557 33.334 31.823 -0.075 0.000 0.991 170 V HN 1.015 nan 8.190 nan 0.000 0.427 171 A N 3.727 126.514 122.820 -0.055 0.000 2.318 171 A HA 0.931 5.251 4.320 0.000 0.000 0.317 171 A C -0.041 177.512 177.584 -0.051 0.000 1.159 171 A CA -0.372 51.628 52.037 -0.062 0.000 0.799 171 A CB 1.356 20.359 19.000 0.005 0.000 1.194 171 A HN 1.311 nan 8.150 nan 0.000 0.479 172 A N 2.265 125.017 122.820 -0.114 0.000 2.305 172 A HA 0.695 5.015 4.320 0.000 0.000 0.322 172 A C -0.706 176.950 177.584 0.121 0.000 1.187 172 A CA -0.372 51.665 52.037 0.000 0.000 0.825 172 A CB 0.145 19.108 19.000 -0.060 0.000 1.164 172 A HN 0.669 nan 8.150 nan 0.000 0.498 173 I N 2.886 123.564 120.570 0.180 0.000 2.306 173 I HA 0.205 4.375 4.170 0.000 0.000 0.288 173 I C -0.196 176.086 176.117 0.275 0.000 1.036 173 I CA -0.031 61.392 61.300 0.205 0.000 1.221 173 I CB 1.501 39.603 38.000 0.170 0.000 1.385 173 I HN 0.304 nan 8.210 nan 0.000 0.472 174 V N 6.534 126.656 119.914 0.348 0.000 2.356 174 V HA 0.323 4.443 4.120 0.000 0.000 0.258 174 V C 0.216 176.546 176.094 0.393 0.000 1.065 174 V CA 0.114 62.659 62.300 0.408 0.000 0.935 174 V CB -0.024 32.134 31.823 0.559 0.000 1.061 174 V HN 0.769 nan 8.190 nan 0.000 0.484 175 D N 2.705 123.245 120.400 0.232 0.000 4.224 175 D HA 0.115 4.755 4.640 0.000 0.000 0.305 175 D C -0.476 175.859 176.300 0.058 0.000 1.612 175 D CA -0.057 54.050 54.000 0.178 0.000 0.977 175 D CB 1.691 42.647 40.800 0.260 0.000 1.419 175 D HN 0.550 nan 8.370 nan 0.000 0.661 176 D N 0.168 120.606 120.400 0.064 0.000 2.427 176 D HA 0.398 5.038 4.640 0.000 0.000 0.224 176 D C 0.777 177.087 176.300 0.017 0.000 1.157 176 D CA 0.037 54.038 54.000 0.000 0.000 0.828 176 D CB 0.611 41.383 40.800 -0.047 0.000 0.974 176 D HN 0.698 nan 8.370 nan 0.000 0.498 177 G N -0.155 108.681 108.800 0.060 0.000 2.384 177 G HA2 0.310 4.270 3.960 0.000 0.000 0.668 177 G HA3 0.310 4.270 3.960 0.000 0.000 0.668 177 G C -2.089 172.859 174.900 0.080 0.000 1.280 177 G CA -0.590 44.545 45.100 0.059 0.000 0.992 177 G HN 0.675 nan 8.290 nan 0.000 0.512 178 L N -0.177 121.085 121.223 0.063 0.000 2.639 178 L HA 0.681 5.021 4.340 0.000 0.000 0.264 178 L C -0.938 175.889 176.870 -0.072 0.000 0.948 178 L CA -0.889 53.988 54.840 0.061 0.000 0.912 178 L CB 1.856 44.025 42.059 0.184 0.000 1.294 178 L HN 0.707 nan 8.230 nan 0.000 0.412 179 D N 3.741 124.063 120.400 -0.130 0.000 2.385 179 D HA 0.026 4.666 4.640 0.000 0.000 0.260 179 D C 0.709 176.809 176.300 -0.334 0.000 1.326 179 D CA 0.094 53.913 54.000 -0.302 0.000 1.023 179 D CB 0.257 40.947 40.800 -0.183 0.000 1.083 179 D HN 0.555 nan 8.370 nan 0.000 0.517 180 Y N 1.200 121.285 120.300 -0.358 0.000 2.632 180 Y HA 0.168 4.718 4.550 0.000 0.000 0.301 180 Y C 1.309 177.012 175.900 -0.329 0.000 1.172 180 Y CA 0.171 57.919 58.100 -0.586 0.000 1.328 180 Y CB -0.281 37.298 38.460 -1.469 0.000 1.016 180 Y HN 0.271 nan 8.280 nan 0.000 0.529 181 E N 0.393 120.395 120.200 -0.331 0.000 2.476 181 E HA -0.023 4.327 4.350 0.000 0.000 0.199 181 E C 0.260 176.779 176.600 -0.136 0.000 1.021 181 E CA -0.285 56.017 56.400 -0.164 0.000 0.907 181 E CB 0.096 29.662 29.700 -0.223 0.000 0.974 181 E HN 0.376 nan 8.360 nan 0.000 0.489 182 N N 1.900 120.524 118.700 -0.126 0.000 2.454 182 N HA -0.091 4.649 4.740 0.000 0.000 0.260 182 N C 0.787 176.245 175.510 -0.086 0.000 1.218 182 N CA 0.280 53.288 53.050 -0.070 0.000 0.904 182 N CB 0.912 39.407 38.487 0.014 0.000 1.065 182 N HN 0.006 nan 8.380 nan 0.000 0.462 183 E N 2.569 122.611 120.200 -0.263 0.000 2.233 183 E HA -0.211 4.139 4.350 0.000 0.000 0.199 183 E C 0.321 176.866 176.600 -0.092 0.000 1.004 183 E CA 1.477 57.644 56.400 -0.388 0.000 0.819 183 E CB 0.077 29.096 29.700 -1.135 0.000 0.738 183 E HN 0.644 nan 8.360 nan 0.000 0.478 184 D N -1.160 119.331 120.400 0.151 0.000 2.350 184 D HA 0.096 4.736 4.640 0.000 0.000 0.213 184 D C 1.481 177.868 176.300 0.145 0.000 1.031 184 D CA 0.218 54.356 54.000 0.231 0.000 0.861 184 D CB 0.410 41.413 40.800 0.338 0.000 0.926 184 D HN 0.118 nan 8.370 nan 0.000 0.520 185 L N -0.289 121.001 121.223 0.113 0.000 2.685 185 L HA 0.149 4.489 4.340 0.000 0.000 0.235 185 L C 2.129 179.086 176.870 0.146 0.000 1.070 185 L CA -0.063 54.854 54.840 0.129 0.000 0.888 185 L CB -0.029 42.100 42.059 0.118 0.000 1.203 185 L HN -0.084 nan 8.230 nan 0.000 0.499 186 K N 0.386 120.839 120.400 0.088 0.000 2.089 186 K HA -0.287 4.033 4.320 0.000 0.000 0.210 186 K C 1.498 178.187 176.600 0.148 0.000 1.048 186 K CA 2.190 58.538 56.287 0.101 0.000 0.926 186 K CB -0.386 32.134 32.500 0.034 0.000 0.714 186 K HN 0.172 nan 8.250 nan 0.000 0.448 187 D N 0.804 121.269 120.400 0.109 0.000 2.123 187 D HA -0.077 4.563 4.640 0.000 0.000 0.200 187 D C 1.156 177.528 176.300 0.119 0.000 0.976 187 D CA 0.854 54.912 54.000 0.097 0.000 0.831 187 D CB -0.029 40.809 40.800 0.064 0.000 0.974 187 D HN 0.292 nan 8.370 nan 0.000 0.469 188 N N -0.080 118.705 118.700 0.141 0.000 2.336 188 N HA -0.044 4.696 4.740 0.000 0.000 0.189 188 N C 0.151 175.755 175.510 0.158 0.000 1.113 188 N CA -0.230 52.896 53.050 0.126 0.000 0.858 188 N CB 0.093 38.649 38.487 0.115 0.000 0.970 188 N HN 0.130 nan 8.380 nan 0.000 0.471 189 F N 1.821 121.809 119.950 0.063 0.000 2.578 189 F HA 0.046 4.573 4.527 0.000 0.000 0.376 189 F C 0.357 176.185 175.800 0.047 0.000 1.085 189 F CA -0.794 57.248 58.000 0.071 0.000 1.260 189 F CB 0.508 39.566 39.000 0.098 0.000 1.095 189 F HN -0.081 nan 8.300 nan 0.000 0.573 190 C N 8.191 126.996 119.300 -0.825 0.000 2.250 190 C HA 0.657 5.117 4.460 0.000 0.000 0.319 190 C C 1.262 175.650 174.990 -1.003 0.000 1.124 190 C CA -0.125 58.499 59.018 -0.657 0.000 1.527 190 C CB -1.237 26.323 27.740 -0.301 0.000 2.001 190 C HN 1.050 nan 8.230 nan 0.000 0.435 191 A N 3.055 125.337 122.820 -0.898 0.000 2.070 191 A HA -0.092 4.228 4.320 0.000 0.000 0.220 191 A C 2.082 179.587 177.584 -0.132 0.000 1.159 191 A CA 1.443 53.203 52.037 -0.463 0.000 0.656 191 A CB -0.290 18.666 19.000 -0.073 0.000 0.800 191 A HN 0.912 nan 8.150 nan 0.000 0.453 192 E N -0.675 119.456 120.200 -0.116 0.000 2.017 192 E HA -0.153 4.197 4.350 0.000 0.000 0.193 192 E C 1.915 178.572 176.600 0.095 0.000 0.997 192 E CA 1.089 57.490 56.400 0.001 0.000 0.804 192 E CB -0.346 29.332 29.700 -0.037 0.000 0.757 192 E HN 0.572 nan 8.360 nan 0.000 0.448 193 G N 0.435 109.257 108.800 0.038 0.000 3.061 193 G HA2 -0.014 3.946 3.960 0.000 0.000 0.208 193 G HA3 -0.014 3.946 3.960 0.000 0.000 0.208 193 G C 0.227 175.347 174.900 0.367 0.000 1.175 193 G CA -0.017 45.170 45.100 0.145 0.000 0.812 193 G HN -0.006 nan 8.290 nan 0.000 0.523 194 S N -0.750 115.144 115.700 0.322 0.000 2.690 194 S HA 0.763 5.233 4.470 0.000 0.000 0.291 194 S C -1.139 173.645 174.600 0.306 0.000 1.138 194 S CA -0.705 57.681 58.200 0.309 0.000 1.013 194 S CB 1.884 65.216 63.200 0.220 0.000 1.053 194 S HN 0.394 nan 8.310 nan 0.000 0.539 195 W N 1.417 122.629 121.300 -0.147 0.000 3.338 195 W HA 0.188 4.848 4.660 0.000 0.000 0.299 195 W C -2.549 173.762 176.519 -0.347 0.000 1.226 195 W CA -0.408 56.655 57.345 -0.470 0.000 1.183 195 W CB 1.283 29.959 29.460 -1.307 0.000 1.360 195 W HN 0.645 nan 8.180 nan 0.000 0.569 196 D N 3.207 122.926 120.400 -1.134 0.000 2.453 196 D HA 0.293 4.933 4.640 0.000 0.000 0.238 196 D C 0.050 176.047 176.300 -0.506 0.000 1.088 196 D CA -0.332 53.329 54.000 -0.566 0.000 0.854 196 D CB 0.481 41.022 40.800 -0.433 0.000 1.076 196 D HN 0.141 nan 8.370 nan 0.000 0.533 197 F N 1.961 121.925 119.950 0.022 0.000 2.317 197 F HA 0.026 4.553 4.527 -0.000 0.000 0.293 197 F C 2.164 177.983 175.800 0.032 0.000 1.085 197 F CA 0.007 58.087 58.000 0.133 0.000 1.390 197 F CB -0.091 38.996 39.000 0.146 0.000 1.077 197 F HN 0.290 nan 8.300 nan 0.000 0.517 198 N N 0.113 118.911 118.700 0.164 0.000 2.006 198 N HA -0.166 4.574 4.740 0.000 0.000 0.196 198 N C 0.409 175.934 175.510 0.024 0.000 1.070 198 N CA 1.344 54.432 53.050 0.064 0.000 0.859 198 N CB -0.752 37.743 38.487 0.013 0.000 1.060 198 N HN 0.099 nan 8.380 nan 0.000 0.424 199 D N 1.403 121.790 120.400 -0.021 0.000 2.249 199 D HA 0.204 4.844 4.640 0.000 0.000 0.246 199 D C -0.039 176.216 176.300 -0.074 0.000 1.114 199 D CA -0.071 53.905 54.000 -0.040 0.000 0.854 199 D CB 0.091 40.861 40.800 -0.050 0.000 1.132 199 D HN 0.180 nan 8.370 nan 0.000 0.461 200 N N 1.407 120.076 118.700 -0.052 0.000 6.461 200 N HA -0.193 4.547 4.740 0.000 0.000 0.395 200 N C -0.907 174.531 175.510 -0.120 0.000 0.932 200 N CA 1.059 54.066 53.050 -0.073 0.000 1.356 200 N CB -0.358 38.065 38.487 -0.107 0.000 0.799 200 N HN 0.510 nan 8.380 nan 0.000 0.402 201 T N -0.289 114.162 114.554 -0.172 0.000 2.965 201 T HA 0.601 4.951 4.350 0.000 0.000 0.306 201 T C 0.059 174.330 174.700 -0.715 0.000 0.991 201 T CA -0.399 61.535 62.100 -0.278 0.000 1.001 201 T CB 1.386 70.410 68.868 0.260 0.000 0.984 201 T HN 0.874 nan 8.240 nan 0.000 0.446 202 N N 2.276 120.080 118.700 -1.494 0.000 2.623 202 N HA 0.208 4.948 4.740 0.000 0.000 0.386 202 N C -1.153 173.797 175.510 -0.934 0.000 0.622 202 N CA -0.808 51.580 53.050 -1.103 0.000 1.879 202 N CB 0.467 38.667 38.487 -0.478 0.000 0.906 202 N HN 0.544 nan 8.380 nan 0.000 1.937 203 L N -0.523 120.375 121.223 -0.542 0.000 2.513 203 L HA 0.627 4.967 4.340 0.000 0.000 0.261 203 L C -2.536 174.276 176.870 -0.097 0.000 0.945 203 L CA -1.273 53.409 54.840 -0.264 0.000 0.848 203 L CB 2.351 44.301 42.059 -0.182 0.000 1.334 203 L HN 0.039 nan 8.230 nan 0.000 0.407 204 P HA -0.285 nan 4.420 nan 0.000 0.227 204 P C -0.361 177.003 177.300 0.108 0.000 1.154 204 P CA 1.603 64.789 63.100 0.143 0.000 0.879 204 P CB -0.113 31.774 31.700 0.312 0.000 0.779 205 K N 0.371 120.887 120.400 0.193 0.000 2.427 205 K HA -0.129 4.191 4.320 0.000 0.000 0.262 205 K C -2.200 174.348 176.600 -0.087 0.000 1.094 205 K CA -0.312 55.939 56.287 -0.059 0.000 1.184 205 K CB -0.381 32.115 32.500 -0.006 0.000 0.796 205 K HN 0.071 nan 8.250 nan 0.000 0.491 206 P HA 0.048 nan 4.420 nan 0.000 0.271 206 P C -0.393 176.862 177.300 -0.075 0.000 1.216 206 P CA -0.053 62.999 63.100 -0.080 0.000 0.771 206 P CB 1.118 32.772 31.700 -0.076 0.000 0.864 207 R N 1.771 122.237 120.500 -0.057 0.000 2.243 207 R HA 0.258 4.598 4.340 0.000 0.000 0.193 207 R C 0.601 176.877 176.300 -0.040 0.000 0.933 207 R CA -0.120 55.950 56.100 -0.050 0.000 1.105 207 R CB -0.073 30.198 30.300 -0.047 0.000 1.169 207 R HN 0.351 nan 8.270 nan 0.000 0.599 208 L N 1.451 122.648 121.223 -0.042 0.000 2.453 208 L HA 0.089 4.429 4.340 0.000 0.000 0.261 208 L C 1.687 178.544 176.870 -0.023 0.000 1.179 208 L CA -0.104 54.714 54.840 -0.037 0.000 0.813 208 L CB 1.128 43.156 42.059 -0.052 0.000 1.110 208 L HN 0.214 nan 8.230 nan 0.000 0.466 209 S N -0.806 114.891 115.700 -0.006 0.000 2.474 209 S HA -0.139 4.331 4.470 0.000 0.000 0.235 209 S C 0.935 175.576 174.600 0.069 0.000 0.997 209 S CA 0.875 59.093 58.200 0.031 0.000 0.949 209 S CB -0.265 62.954 63.200 0.031 0.000 0.766 209 S HN 0.844 nan 8.310 nan 0.000 0.517 210 D N 0.273 120.659 120.400 -0.023 0.000 2.402 210 D HA 0.064 4.704 4.640 0.000 0.000 0.216 210 D C -0.569 175.476 176.300 -0.426 0.000 1.128 210 D CA -0.285 53.614 54.000 -0.168 0.000 0.833 210 D CB -0.466 40.237 40.800 -0.162 0.000 0.971 210 D HN 0.114 nan 8.370 nan 0.000 0.503 211 D N 1.116 121.404 120.400 -0.187 0.000 2.801 211 D HA 0.006 4.646 4.640 0.000 0.000 0.232 211 D C 0.233 176.491 176.300 -0.070 0.000 1.128 211 D CA -0.147 53.761 54.000 -0.153 0.000 1.003 211 D CB -0.320 40.437 40.800 -0.073 0.000 1.110 211 D HN 0.498 nan 8.370 nan 0.000 0.477 212 Y N -2.883 117.439 120.300 0.036 0.000 2.426 212 Y HA 0.211 4.761 4.550 0.000 0.000 0.249 212 Y C 1.885 177.804 175.900 0.032 0.000 1.103 212 Y CA -0.273 57.835 58.100 0.014 0.000 1.256 212 Y CB -0.525 37.932 38.460 -0.004 0.000 1.208 212 Y HN 0.173 nan 8.280 nan 0.000 0.519 213 H N 1.333 120.375 119.070 -0.047 0.000 2.265 213 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 213 H C 2.232 177.604 175.328 0.072 0.000 1.084 213 H CA 2.160 58.249 56.048 0.069 0.000 1.261 213 H CB -0.432 29.318 29.762 -0.020 0.000 1.360 213 H HN 0.572 nan 8.280 nan 0.000 0.487 214 G N -0.890 107.987 108.800 0.129 0.000 2.442 214 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 214 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 214 G C 1.762 176.687 174.900 0.041 0.000 1.141 214 G CA 1.296 46.450 45.100 0.090 0.000 0.763 214 G HN 0.400 nan 8.290 nan 0.000 0.554 215 T N 0.485 115.060 114.554 0.036 0.000 2.777 215 T HA -0.057 4.293 4.350 0.000 0.000 0.266 215 T C 2.511 177.187 174.700 -0.040 0.000 1.040 215 T CA 1.036 63.146 62.100 0.017 0.000 1.141 215 T CB -0.114 68.768 68.868 0.023 0.000 0.868 215 T HN 0.291 nan 8.240 nan 0.000 0.444 216 R N 0.190 120.610 120.500 -0.134 0.000 2.081 216 R HA -0.030 4.310 4.340 0.000 0.000 0.235 216 R C 2.756 178.884 176.300 -0.285 0.000 1.131 216 R CA 1.345 57.239 56.100 -0.343 0.000 0.960 216 R CB -0.751 29.068 30.300 -0.800 0.000 0.856 216 R HN 0.376 nan 8.270 nan 0.000 0.436 217 C N 0.159 119.342 119.300 -0.195 0.000 2.446 217 C HA -0.006 4.454 4.460 0.000 0.000 0.277 217 C C 2.955 177.960 174.990 0.026 0.000 1.275 217 C CA 0.678 59.677 59.018 -0.030 0.000 1.727 217 C CB -0.906 26.832 27.740 -0.003 0.000 2.010 217 C HN 0.590 nan 8.230 nan 0.000 0.486 218 A N 0.940 123.783 122.820 0.038 0.000 1.902 218 A HA 0.036 4.356 4.320 0.000 0.000 0.217 218 A C 2.407 180.041 177.584 0.083 0.000 1.181 218 A CA 2.102 54.188 52.037 0.081 0.000 0.623 218 A CB -1.255 17.809 19.000 0.106 0.000 0.818 218 A HN 0.551 nan 8.150 nan 0.000 0.443 219 G N -0.511 108.324 108.800 0.058 0.000 2.422 219 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 219 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 219 G C 1.399 176.361 174.900 0.103 0.000 1.146 219 G CA 0.982 46.128 45.100 0.077 0.000 0.769 219 G HN 0.669 nan 8.290 nan 0.000 0.547 220 E N -0.124 120.126 120.200 0.084 0.000 2.110 220 E HA -0.073 4.277 4.350 0.000 0.000 0.193 220 E C 2.455 179.140 176.600 0.143 0.000 0.988 220 E CA 0.658 57.127 56.400 0.116 0.000 0.804 220 E CB -0.098 29.643 29.700 0.068 0.000 0.745 220 E HN 0.516 nan 8.360 nan 0.000 0.458 221 I N -0.027 120.613 120.570 0.116 0.000 2.277 221 I HA -0.096 4.074 4.170 0.000 0.000 0.243 221 I C 1.441 177.638 176.117 0.133 0.000 1.094 221 I CA 0.796 62.166 61.300 0.115 0.000 1.393 221 I CB 0.201 38.255 38.000 0.091 0.000 1.078 221 I HN -0.038 nan 8.210 nan 0.000 0.417 222 A N 0.638 123.537 122.820 0.133 0.000 2.843 222 A HA 0.676 4.996 4.320 0.000 0.000 0.248 222 A C 0.222 177.896 177.584 0.150 0.000 0.904 222 A CA -0.376 51.746 52.037 0.140 0.000 1.091 222 A CB -0.283 18.785 19.000 0.113 0.000 1.208 222 A HN 0.149 nan 8.150 nan 0.000 0.476 223 A N 0.781 123.694 122.820 0.155 0.000 2.488 223 A HA 0.471 4.791 4.320 0.000 0.000 0.249 223 A C 0.533 178.190 177.584 0.123 0.000 1.083 223 A CA -0.099 52.022 52.037 0.139 0.000 0.768 223 A CB 0.019 19.097 19.000 0.131 0.000 1.017 223 A HN 0.463 nan 8.150 nan 0.000 0.496 224 K N 1.659 122.123 120.400 0.106 0.000 2.511 224 K HA 0.012 4.332 4.320 0.000 0.000 0.280 224 K C 0.187 176.765 176.600 -0.036 0.000 1.008 224 K CA 0.823 57.143 56.287 0.055 0.000 1.050 224 K CB 0.251 32.787 32.500 0.060 0.000 0.889 224 K HN 0.636 nan 8.250 nan 0.000 0.484 225 K N 2.618 122.912 120.400 -0.177 0.000 2.159 225 K HA 0.381 4.701 4.320 0.000 0.000 0.266 225 K C 0.131 176.557 176.600 -0.289 0.000 0.975 225 K CA 0.235 56.293 56.287 -0.381 0.000 0.865 225 K CB 0.814 32.754 32.500 -0.934 0.000 1.087 225 K HN 0.765 nan 8.250 nan 0.000 0.446 226 G N 3.176 111.833 108.800 -0.238 0.000 2.136 226 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 226 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 226 G C 0.001 174.853 174.900 -0.080 0.000 0.989 226 G CA 0.537 45.538 45.100 -0.165 0.000 0.682 226 G HN 0.916 nan 8.290 nan 0.000 0.522 227 N N -0.430 118.251 118.700 -0.032 0.000 2.273 227 N HA 0.228 4.968 4.740 0.000 0.000 0.231 227 N C 0.834 176.384 175.510 0.067 0.000 1.134 227 N CA 0.132 53.190 53.050 0.014 0.000 0.856 227 N CB 0.086 38.593 38.487 0.032 0.000 1.068 227 N HN 0.171 nan 8.380 nan 0.000 0.510 228 N N -0.061 118.665 118.700 0.044 0.000 2.696 228 N HA -0.255 4.485 4.740 0.000 0.000 0.249 228 N C -1.608 173.999 175.510 0.162 0.000 1.090 228 N CA 0.633 53.723 53.050 0.066 0.000 0.716 228 N CB -1.145 37.372 38.487 0.050 0.000 1.020 228 N HN 0.574 nan 8.380 nan 0.000 0.548 229 F N -0.335 119.602 119.950 -0.022 0.000 2.556 229 F HA 0.497 5.024 4.527 0.000 0.000 0.314 229 F C 1.360 177.162 175.800 0.004 0.000 1.106 229 F CA -0.096 57.899 58.000 -0.009 0.000 0.911 229 F CB 0.590 39.583 39.000 -0.012 0.000 1.190 229 F HN 0.247 nan 8.300 nan 0.000 0.448 230 c N 1.877 120.020 118.600 -0.761 0.000 0.377 230 c HA -0.172 4.398 4.570 0.000 0.000 0.031 230 c C 1.525 175.516 174.090 -0.164 0.000 0.223 230 c CA 1.133 57.161 56.329 -0.503 0.000 0.553 230 c CB -1.560 40.581 42.510 -0.617 0.000 3.192 230 c HN 1.167 nan 8.230 nan 0.000 1.110 231 G N -1.292 107.464 108.800 -0.073 0.000 2.940 231 G HA2 0.573 4.533 3.960 0.000 0.000 0.164 231 G HA3 0.573 4.533 3.960 0.000 0.000 0.164 231 G C -0.877 174.064 174.900 0.069 0.000 1.326 231 G CA 0.593 45.724 45.100 0.052 0.000 1.020 231 G HN 1.706 nan 8.290 nan 0.000 0.586 232 V N -0.658 119.339 119.914 0.138 0.000 2.888 232 V HA 0.791 4.911 4.120 0.000 0.000 0.309 232 V C 0.265 176.500 176.094 0.235 0.000 1.114 232 V CA 0.141 62.501 62.300 0.099 0.000 0.940 232 V CB 1.521 33.294 31.823 -0.083 0.000 1.021 232 V HN 1.217 nan 8.190 nan 0.000 0.426 233 G N 3.290 112.239 108.800 0.247 0.000 2.504 233 G HA2 0.462 4.422 3.960 0.000 0.000 0.288 233 G HA3 0.462 4.422 3.960 0.000 0.000 0.288 233 G C 0.825 175.990 174.900 0.441 0.000 1.182 233 G CA 0.146 45.428 45.100 0.303 0.000 0.894 233 G HN 0.999 nan 8.290 nan 0.000 0.521 234 V N 1.135 121.278 119.914 0.382 0.000 2.287 234 V HA -0.036 4.084 4.120 0.000 0.000 0.248 234 V C 2.025 178.349 176.094 0.384 0.000 1.053 234 V CA 2.176 64.721 62.300 0.407 0.000 1.027 234 V CB -0.744 31.201 31.823 0.203 0.000 0.646 234 V HN 0.800 nan 8.190 nan 0.000 0.447 235 G N -0.977 107.935 108.800 0.187 0.000 4.190 235 G HA2 0.337 4.297 3.960 0.000 0.000 0.328 235 G HA3 0.337 4.297 3.960 0.000 0.000 0.328 235 G C 0.361 175.242 174.900 -0.031 0.000 1.364 235 G CA -0.277 44.837 45.100 0.023 0.000 1.259 235 G HN 0.611 nan 8.290 nan 0.000 0.525 236 Y N -0.964 119.363 120.300 0.045 0.000 2.736 236 Y HA 0.011 4.561 4.550 0.000 0.000 0.298 236 Y C 1.287 177.168 175.900 -0.031 0.000 1.156 236 Y CA 0.698 58.778 58.100 -0.034 0.000 1.384 236 Y CB -0.278 38.080 38.460 -0.170 0.000 0.976 236 Y HN 0.409 nan 8.280 nan 0.000 0.556 237 N N 0.118 118.780 118.700 -0.064 0.000 2.200 237 N HA 0.410 5.150 4.740 0.000 0.000 0.224 237 N C -0.065 175.444 175.510 -0.001 0.000 1.179 237 N CA -0.090 52.964 53.050 0.007 0.000 0.877 237 N CB 0.506 38.971 38.487 -0.037 0.000 1.072 237 N HN 0.331 nan 8.380 nan 0.000 0.519 238 A N 0.749 123.571 122.820 0.003 0.000 2.264 238 A HA 0.470 4.790 4.320 0.000 0.000 0.304 238 A C -0.057 177.545 177.584 0.031 0.000 1.100 238 A CA -0.303 51.742 52.037 0.013 0.000 0.839 238 A CB 0.784 19.794 19.000 0.017 0.000 1.121 238 A HN -0.049 nan 8.150 nan 0.000 0.496 239 K N 0.808 121.217 120.400 0.015 0.000 2.110 239 K HA 0.551 4.871 4.320 0.000 0.000 0.263 239 K C -0.659 175.950 176.600 0.015 0.000 0.975 239 K CA -0.132 56.162 56.287 0.011 0.000 0.895 239 K CB 1.339 33.825 32.500 -0.024 0.000 1.060 239 K HN 0.681 nan 8.250 nan 0.000 0.448 240 I N -1.224 119.370 120.570 0.040 0.000 2.466 240 I HA 0.401 4.571 4.170 0.000 0.000 0.289 240 I C 0.009 176.163 176.117 0.062 0.000 1.026 240 I CA -0.757 60.585 61.300 0.070 0.000 1.078 240 I CB 2.088 40.170 38.000 0.136 0.000 1.249 240 I HN 0.435 nan 8.210 nan 0.000 0.429 241 S N 3.532 119.257 115.700 0.043 0.000 2.681 241 S HA 0.923 5.393 4.470 0.000 0.000 0.299 241 S C -0.075 174.656 174.600 0.217 0.000 1.113 241 S CA -0.677 57.550 58.200 0.045 0.000 1.013 241 S CB 1.857 65.058 63.200 0.002 0.000 1.076 241 S HN 1.039 nan 8.310 nan 0.000 0.534 242 G N 0.264 109.256 108.800 0.319 0.000 2.609 242 G HA2 0.651 4.611 3.960 0.000 0.000 0.308 242 G HA3 0.651 4.611 3.960 0.000 0.000 0.308 242 G C -1.057 174.017 174.900 0.290 0.000 1.369 242 G CA -0.837 44.452 45.100 0.314 0.000 0.958 242 G HN 0.742 nan 8.290 nan 0.000 0.499 243 I N 2.134 122.883 120.570 0.298 0.000 2.405 243 I HA 0.327 4.497 4.170 0.000 0.000 0.280 243 I C 0.397 176.680 176.117 0.277 0.000 1.027 243 I CA -0.698 60.805 61.300 0.338 0.000 1.161 243 I CB 1.625 39.905 38.000 0.466 0.000 1.300 243 I HN 0.333 nan 8.210 nan 0.000 0.463 244 R N 7.249 127.875 120.500 0.210 0.000 2.242 244 R HA 0.370 4.710 4.340 0.000 0.000 0.334 244 R C 0.676 177.070 176.300 0.157 0.000 1.071 244 R CA 0.119 56.298 56.100 0.133 0.000 0.922 244 R CB 0.437 30.768 30.300 0.052 0.000 1.023 244 R HN 0.855 nan 8.270 nan 0.000 0.458 245 I N 1.247 121.844 120.570 0.045 0.000 4.670 245 I HA 0.089 4.259 4.170 0.000 0.000 0.339 245 I C 0.170 176.186 176.117 -0.169 0.000 1.310 245 I CA -0.238 61.037 61.300 -0.041 0.000 1.288 245 I CB 0.453 38.367 38.000 -0.143 0.000 1.427 245 I HN 0.479 nan 8.210 nan 0.000 0.494 246 L N 0.896 122.008 121.223 -0.185 0.000 2.592 246 L HA 0.261 4.601 4.340 0.000 0.000 0.227 246 L C 1.522 178.308 176.870 -0.141 0.000 1.127 246 L CA 0.311 55.020 54.840 -0.219 0.000 0.884 246 L CB -0.010 41.908 42.059 -0.235 0.000 1.065 246 L HN 0.147 nan 8.230 nan 0.000 0.457 247 S N 0.244 115.887 115.700 -0.095 0.000 2.710 247 S HA 0.373 4.843 4.470 0.000 0.000 0.224 247 S C 0.685 175.246 174.600 -0.065 0.000 0.948 247 S CA 0.351 58.504 58.200 -0.078 0.000 0.949 247 S CB 0.155 63.320 63.200 -0.059 0.000 0.778 247 S HN 0.592 nan 8.310 nan 0.000 0.498 248 G N 0.339 109.097 108.800 -0.070 0.000 2.322 248 G HA2 0.284 4.244 3.960 0.000 0.000 0.295 248 G HA3 0.284 4.244 3.960 0.000 0.000 0.295 248 G C -2.359 172.509 174.900 -0.054 0.000 1.369 248 G CA -0.990 44.079 45.100 -0.052 0.000 0.821 248 G HN 0.029 nan 8.290 nan 0.000 0.536 249 D N 0.213 120.591 120.400 -0.037 0.000 2.424 249 D HA 0.472 5.112 4.640 0.000 0.000 0.244 249 D C 0.312 176.598 176.300 -0.024 0.000 1.134 249 D CA 0.491 54.472 54.000 -0.032 0.000 0.881 249 D CB 1.134 41.924 40.800 -0.018 0.000 1.191 249 D HN 0.215 nan 8.370 nan 0.000 0.445 250 I N 1.147 121.696 120.570 -0.035 0.000 2.730 250 I HA 0.148 4.318 4.170 0.000 0.000 0.298 250 I C 0.728 176.830 176.117 -0.025 0.000 1.089 250 I CA -0.701 60.582 61.300 -0.029 0.000 1.041 250 I CB 1.860 39.817 38.000 -0.072 0.000 1.235 250 I HN 0.304 nan 8.210 nan 0.000 0.423 251 T N -0.377 114.170 114.554 -0.012 0.000 2.882 251 T HA 0.190 4.540 4.350 0.000 0.000 0.287 251 T C 1.349 176.035 174.700 -0.024 0.000 1.014 251 T CA 0.057 62.153 62.100 -0.007 0.000 1.049 251 T CB 0.837 69.710 68.868 0.008 0.000 1.001 251 T HN 0.787 nan 8.240 nan 0.000 0.525 252 T N -1.115 113.433 114.554 -0.010 0.000 2.929 252 T HA -0.103 4.247 4.350 0.000 0.000 0.271 252 T C 1.446 176.128 174.700 -0.030 0.000 1.085 252 T CA 0.768 62.862 62.100 -0.010 0.000 1.125 252 T CB -0.377 68.494 68.868 0.004 0.000 0.874 252 T HN 0.693 nan 8.240 nan 0.000 0.494 253 E N 1.982 122.167 120.200 -0.026 0.000 2.028 253 E HA -0.121 4.229 4.350 0.000 0.000 0.191 253 E C 1.906 178.464 176.600 -0.070 0.000 0.988 253 E CA 1.297 57.681 56.400 -0.028 0.000 0.799 253 E CB -0.516 29.184 29.700 -0.000 0.000 0.755 253 E HN 0.516 nan 8.360 nan 0.000 0.447 254 D N 0.862 121.207 120.400 -0.092 0.000 2.178 254 D HA -0.119 4.521 4.640 0.000 0.000 0.202 254 D C 1.881 177.910 176.300 -0.452 0.000 0.974 254 D CA 0.708 54.557 54.000 -0.252 0.000 0.841 254 D CB -0.157 40.575 40.800 -0.114 0.000 0.953 254 D HN 0.291 nan 8.370 nan 0.000 0.478 255 E N 0.419 120.474 120.200 -0.241 0.000 2.051 255 E HA -0.171 4.179 4.350 0.000 0.000 0.192 255 E C 1.982 178.498 176.600 -0.140 0.000 0.991 255 E CA 0.992 57.280 56.400 -0.187 0.000 0.799 255 E CB 0.048 29.715 29.700 -0.055 0.000 0.748 255 E HN 0.158 nan 8.360 nan 0.000 0.449 256 A N 1.287 124.047 122.820 -0.100 0.000 1.883 256 A HA -0.144 4.176 4.320 0.000 0.000 0.217 256 A C 2.387 179.917 177.584 -0.091 0.000 1.186 256 A CA 2.021 54.014 52.037 -0.073 0.000 0.624 256 A CB -0.779 18.186 19.000 -0.058 0.000 0.822 256 A HN 0.396 nan 8.150 nan 0.000 0.444 257 A N 0.148 122.888 122.820 -0.134 0.000 1.972 257 A HA -0.072 4.248 4.320 0.000 0.000 0.219 257 A C 2.477 180.035 177.584 -0.043 0.000 1.169 257 A CA 2.252 54.253 52.037 -0.061 0.000 0.635 257 A CB -0.869 18.127 19.000 -0.007 0.000 0.810 257 A HN 1.032 nan 8.150 nan 0.000 0.446 258 S N -0.227 115.257 115.700 -0.358 0.000 2.406 258 S HA 0.005 4.475 4.470 0.000 0.000 0.228 258 S C 1.683 176.344 174.600 0.102 0.000 1.020 258 S CA 1.172 59.268 58.200 -0.172 0.000 0.965 258 S CB -0.564 62.384 63.200 -0.420 0.000 0.798 258 S HN 0.443 nan 8.310 nan 0.000 0.488 259 L N 1.091 122.317 121.223 0.004 0.000 2.552 259 L HA 0.299 4.639 4.340 0.000 0.000 0.227 259 L C 1.670 178.386 176.870 -0.257 0.000 1.146 259 L CA 0.664 55.457 54.840 -0.077 0.000 0.858 259 L CB -0.341 41.703 42.059 -0.024 0.000 0.969 259 L HN 0.559 nan 8.230 nan 0.000 0.451 260 I N -6.265 114.277 120.570 -0.047 0.000 4.225 260 I HA 0.135 4.305 4.170 0.000 0.000 0.327 260 I C 0.397 176.618 176.117 0.174 0.000 1.422 260 I CA -0.715 60.603 61.300 0.030 0.000 1.150 260 I CB -0.085 37.929 38.000 0.025 0.000 1.192 260 I HN -0.159 nan 8.210 nan 0.000 0.440 261 Y N 3.601 124.023 120.300 0.202 0.000 2.610 261 Y HA 0.395 4.945 4.550 0.000 0.000 0.332 261 Y C 1.508 177.583 175.900 0.291 0.000 1.201 261 Y CA 1.167 59.420 58.100 0.256 0.000 1.465 261 Y CB 0.676 39.366 38.460 0.383 0.000 1.283 261 Y HN 0.429 nan 8.280 nan 0.000 0.563 262 G N 5.169 113.484 108.800 -0.809 0.000 2.198 262 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 262 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 262 G C 0.662 175.499 174.900 -0.104 0.000 1.025 262 G CA 0.376 45.206 45.100 -0.449 0.000 0.769 262 G HN 0.785 nan 8.290 nan 0.000 0.507 263 L N -0.061 121.144 121.223 -0.029 0.000 2.450 263 L HA 0.013 4.353 4.340 0.000 0.000 0.225 263 L C 1.996 178.866 176.870 -0.000 0.000 1.145 263 L CA 2.506 57.383 54.840 0.061 0.000 0.801 263 L CB -0.082 42.012 42.059 0.057 0.000 0.924 263 L HN 0.299 nan 8.230 nan 0.000 0.447 264 D N -2.207 118.162 120.400 -0.052 0.000 2.289 264 D HA -0.037 4.603 4.640 0.000 0.000 0.207 264 D C 2.040 178.313 176.300 -0.046 0.000 0.966 264 D CA 1.084 55.057 54.000 -0.045 0.000 0.868 264 D CB 0.527 41.292 40.800 -0.059 0.000 0.943 264 D HN 0.289 nan 8.370 nan 0.000 0.514 265 V N -0.248 119.628 119.914 -0.063 0.000 3.359 265 V HA 0.160 4.280 4.120 0.000 0.000 0.245 265 V C -0.304 175.738 176.094 -0.085 0.000 1.247 265 V CA -0.066 62.196 62.300 -0.064 0.000 1.145 265 V CB 0.231 32.015 31.823 -0.066 0.000 0.906 265 V HN -0.051 nan 8.190 nan 0.000 0.464 266 N N 2.409 121.039 118.700 -0.117 0.000 2.430 266 N HA 0.174 4.914 4.740 0.000 0.000 0.265 266 N C 0.083 175.442 175.510 -0.251 0.000 1.100 266 N CA 0.203 53.109 53.050 -0.241 0.000 0.961 266 N CB 1.362 39.583 38.487 -0.443 0.000 1.075 266 N HN 0.454 nan 8.380 nan 0.000 0.478 267 D N 1.479 121.757 120.400 -0.204 0.000 2.216 267 D HA 0.139 4.779 4.640 0.000 0.000 0.208 267 D C 0.460 176.652 176.300 -0.181 0.000 0.960 267 D CA 0.913 54.833 54.000 -0.133 0.000 0.861 267 D CB 1.050 41.812 40.800 -0.063 0.000 0.985 267 D HN 0.442 nan 8.370 nan 0.000 0.493 268 I N -0.176 120.239 120.570 -0.258 0.000 2.689 268 I HA 0.232 4.402 4.170 0.000 0.000 0.299 268 I C -1.327 174.566 176.117 -0.374 0.000 1.059 268 I CA -0.889 60.285 61.300 -0.210 0.000 1.055 268 I CB 2.295 40.281 38.000 -0.025 0.000 1.243 268 I HN -0.247 nan 8.210 nan 0.000 0.425 269 Y N 3.242 123.482 120.300 -0.099 0.000 2.376 269 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 269 Y C 0.268 176.173 175.900 0.008 0.000 0.970 269 Y CA -0.506 57.583 58.100 -0.018 0.000 1.248 269 Y CB 2.022 40.469 38.460 -0.022 0.000 1.117 269 Y HN 0.394 nan 8.280 nan 0.000 0.476 270 S N 3.281 119.065 115.700 0.139 0.000 2.430 270 S HA 0.487 4.957 4.470 0.000 0.000 0.289 270 S C -0.881 173.702 174.600 -0.029 0.000 1.143 270 S CA -0.398 57.831 58.200 0.048 0.000 1.067 270 S CB -0.235 63.007 63.200 0.070 0.000 0.964 270 S HN 0.718 nan 8.310 nan 0.000 0.485 271 C N 4.714 123.800 119.300 -0.357 0.000 2.335 271 C HA 0.428 4.888 4.460 0.000 0.000 0.318 271 C C 0.776 175.374 174.990 -0.654 0.000 1.150 271 C CA -0.896 57.679 59.018 -0.739 0.000 1.466 271 C CB -0.112 26.437 27.740 -1.984 0.000 2.024 271 C HN 0.828 nan 8.230 nan 0.000 0.429 272 S N 4.093 119.722 115.700 -0.118 0.000 3.513 272 S HA 0.314 4.784 4.470 0.000 0.000 0.209 272 S C -0.170 174.591 174.600 0.268 0.000 1.446 272 S CA -0.446 57.818 58.200 0.107 0.000 1.150 272 S CB -0.322 63.053 63.200 0.292 0.000 1.266 272 S HN 0.896 nan 8.310 nan 0.000 0.502 273 W N -1.018 120.342 121.300 0.100 0.000 2.895 273 W HA 0.703 5.363 4.660 -0.000 0.000 0.377 273 W C -0.223 176.356 176.519 0.100 0.000 1.191 273 W CA -0.959 56.422 57.345 0.060 0.000 1.179 273 W CB 0.552 30.007 29.460 -0.008 0.000 1.469 273 W HN 0.306 nan 8.180 nan 0.000 0.577 274 G N 0.181 109.219 108.800 0.396 0.000 2.327 274 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 274 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 274 G C -3.314 171.651 174.900 0.109 0.000 1.290 274 G CA -1.041 44.145 45.100 0.143 0.000 0.857 274 G HN 0.267 nan 8.290 nan 0.000 0.520 275 P HA 0.449 nan 4.420 nan 0.000 0.267 275 P C 0.427 177.687 177.300 -0.067 0.000 1.200 275 P CA 0.556 63.685 63.100 0.047 0.000 0.772 275 P CB 0.557 32.349 31.700 0.153 0.000 0.855 276 A N 2.316 124.973 122.820 -0.271 0.000 2.591 276 A HA -0.061 4.259 4.320 0.000 0.000 0.244 276 A C 0.517 177.985 177.584 -0.194 0.000 1.031 276 A CA 0.469 52.309 52.037 -0.327 0.000 0.767 276 A CB -0.397 18.205 19.000 -0.664 0.000 0.942 276 A HN 0.475 nan 8.150 nan 0.000 0.514 277 D N 1.889 122.248 120.400 -0.068 0.000 2.690 277 D HA 0.065 4.705 4.640 0.000 0.000 0.236 277 D C 0.603 176.910 176.300 0.012 0.000 1.218 277 D CA 0.393 54.393 54.000 0.000 0.000 0.829 277 D CB 0.273 41.091 40.800 0.030 0.000 1.009 277 D HN 0.719 nan 8.370 nan 0.000 0.482 278 D N -0.900 119.510 120.400 0.017 0.000 2.355 278 D HA 0.007 4.647 4.640 0.000 0.000 0.218 278 D C 1.542 177.865 176.300 0.038 0.000 1.004 278 D CA 0.409 54.436 54.000 0.045 0.000 0.880 278 D CB -0.139 40.713 40.800 0.087 0.000 0.911 278 D HN 0.163 nan 8.370 nan 0.000 0.528 279 G N 0.716 109.534 108.800 0.029 0.000 2.147 279 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 279 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 279 G C 0.954 175.816 174.900 -0.063 0.000 1.005 279 G CA 0.345 45.423 45.100 -0.036 0.000 0.713 279 G HN 0.493 nan 8.290 nan 0.000 0.515 280 R N -1.411 119.092 120.500 0.006 0.000 2.568 280 R HA 0.211 4.551 4.340 0.000 0.000 0.254 280 R C 0.456 176.707 176.300 -0.083 0.000 0.925 280 R CA -0.282 55.784 56.100 -0.058 0.000 1.025 280 R CB 0.452 30.720 30.300 -0.054 0.000 1.428 280 R HN 0.494 nan 8.270 nan 0.000 0.573 281 H N 0.529 119.558 119.070 -0.068 0.000 2.615 281 H HA 0.309 4.865 4.556 0.000 0.000 0.363 281 H C -0.829 174.462 175.328 -0.062 0.000 1.148 281 H CA 0.045 56.062 56.048 -0.051 0.000 1.401 281 H CB 1.178 30.939 29.762 -0.001 0.000 1.461 281 H HN -0.124 nan 8.280 nan 0.000 0.588 282 L N 3.256 124.463 121.223 -0.028 0.000 2.529 282 L HA 0.277 4.617 4.340 0.000 0.000 0.258 282 L C -1.313 175.412 176.870 -0.243 0.000 1.032 282 L CA -0.159 54.522 54.840 -0.265 0.000 0.899 282 L CB 0.438 42.228 42.059 -0.448 0.000 1.174 282 L HN 0.848 nan 8.230 nan 0.000 0.458 283 Q N 2.480 122.270 119.800 -0.016 0.000 2.435 283 Q HA 0.916 5.256 4.340 0.000 0.000 0.282 283 Q C -1.116 175.164 176.000 0.466 0.000 1.020 283 Q CA -0.844 55.099 55.803 0.233 0.000 0.820 283 Q CB 2.277 31.156 28.738 0.235 0.000 1.436 283 Q HN 0.514 nan 8.270 nan 0.000 0.395 284 G N 0.775 109.818 108.800 0.405 0.000 2.949 284 G HA2 0.728 4.688 3.960 0.000 0.000 0.285 284 G HA3 0.728 4.688 3.960 0.000 0.000 0.285 284 G C -2.894 171.923 174.900 -0.139 0.000 1.395 284 G CA -1.638 43.518 45.100 0.093 0.000 0.901 284 G HN 0.480 nan 8.290 nan 0.000 0.519 285 P HA 0.208 nan 4.420 nan 0.000 0.270 285 P C 0.296 177.497 177.300 -0.164 0.000 1.223 285 P CA -0.218 62.613 63.100 -0.448 0.000 0.785 285 P CB 0.775 32.101 31.700 -0.623 0.000 0.923 286 S N 0.135 115.796 115.700 -0.065 0.000 2.632 286 S HA 0.148 4.618 4.470 0.000 0.000 0.267 286 S C 0.841 175.396 174.600 -0.076 0.000 1.276 286 S CA -0.470 57.706 58.200 -0.040 0.000 0.998 286 S CB 0.452 63.650 63.200 -0.003 0.000 0.953 286 S HN 0.365 nan 8.310 nan 0.000 0.547 287 D N 0.366 120.727 120.400 -0.065 0.000 2.190 287 D HA -0.094 4.546 4.640 0.000 0.000 0.200 287 D C 1.732 177.987 176.300 -0.075 0.000 0.992 287 D CA 1.041 54.995 54.000 -0.076 0.000 0.854 287 D CB -0.327 40.438 40.800 -0.059 0.000 0.936 287 D HN 0.372 nan 8.370 nan 0.000 0.462 288 L N 0.261 121.450 121.223 -0.057 0.000 2.056 288 L HA -0.131 4.209 4.340 0.000 0.000 0.207 288 L C 2.586 179.414 176.870 -0.071 0.000 1.078 288 L CA 0.845 55.651 54.840 -0.055 0.000 0.749 288 L CB -0.710 41.326 42.059 -0.037 0.000 0.901 288 L HN -0.075 nan 8.230 nan 0.000 0.433 289 V N -0.734 119.140 119.914 -0.067 0.000 2.515 289 V HA -0.249 3.871 4.120 0.000 0.000 0.250 289 V C 2.451 178.461 176.094 -0.140 0.000 1.058 289 V CA 1.407 63.664 62.300 -0.073 0.000 1.064 289 V CB -0.580 31.234 31.823 -0.014 0.000 0.675 289 V HN 0.431 nan 8.190 nan 0.000 0.461 290 K N 0.218 120.525 120.400 -0.155 0.000 2.057 290 K HA -0.174 4.146 4.320 0.000 0.000 0.207 290 K C 2.237 178.727 176.600 -0.183 0.000 1.049 290 K CA 1.393 57.573 56.287 -0.180 0.000 0.931 290 K CB -0.200 32.201 32.500 -0.164 0.000 0.714 290 K HN 0.433 nan 8.250 nan 0.000 0.440 291 K N 0.498 120.809 120.400 -0.148 0.000 2.097 291 K HA -0.093 4.227 4.320 0.000 0.000 0.206 291 K C 2.217 178.715 176.600 -0.171 0.000 1.049 291 K CA 1.153 57.353 56.287 -0.145 0.000 0.933 291 K CB -0.129 32.312 32.500 -0.099 0.000 0.717 291 K HN 0.114 nan 8.250 nan 0.000 0.442 292 A N 1.345 124.072 122.820 -0.155 0.000 1.902 292 A HA -0.164 4.156 4.320 0.000 0.000 0.217 292 A C 2.047 179.494 177.584 -0.228 0.000 1.181 292 A CA 1.263 53.210 52.037 -0.149 0.000 0.623 292 A CB -0.488 18.443 19.000 -0.115 0.000 0.818 292 A HN 0.086 nan 8.150 nan 0.000 0.443 293 L N -0.373 120.652 121.223 -0.329 0.000 2.012 293 L HA -0.150 4.190 4.340 0.000 0.000 0.210 293 L C 2.643 179.131 176.870 -0.636 0.000 1.073 293 L CA 1.559 56.087 54.840 -0.521 0.000 0.748 293 L CB -0.970 40.801 42.059 -0.479 0.000 0.891 293 L HN 0.209 nan 8.230 nan 0.000 0.431 294 V N -0.408 119.099 119.914 -0.679 0.000 2.392 294 V HA -0.339 3.781 4.120 0.000 0.000 0.249 294 V C 2.613 178.445 176.094 -0.437 0.000 1.059 294 V CA 1.946 63.784 62.300 -0.771 0.000 1.051 294 V CB -0.583 30.959 31.823 -0.467 0.000 0.658 294 V HN 0.498 nan 8.190 nan 0.000 0.455 295 K N 0.109 120.346 120.400 -0.272 0.000 2.057 295 K HA -0.126 4.194 4.320 0.000 0.000 0.206 295 K C 2.180 178.713 176.600 -0.112 0.000 1.050 295 K CA 1.523 57.720 56.287 -0.149 0.000 0.935 295 K CB -0.586 31.856 32.500 -0.097 0.000 0.715 295 K HN 0.484 nan 8.250 nan 0.000 0.439 296 G N 0.611 109.355 108.800 -0.093 0.000 2.442 296 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 296 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 296 G C 1.401 176.298 174.900 -0.005 0.000 1.141 296 G CA 1.257 46.398 45.100 0.068 0.000 0.763 296 G HN 0.338 nan 8.290 nan 0.000 0.554 297 V N -0.864 118.912 119.914 -0.230 0.000 3.235 297 V HA 0.078 4.198 4.120 0.000 0.000 0.259 297 V C 2.527 178.487 176.094 -0.224 0.000 1.133 297 V CA 2.033 64.055 62.300 -0.464 0.000 1.128 297 V CB -0.441 30.610 31.823 -1.287 0.000 0.757 297 V HN 0.422 nan 8.190 nan 0.000 0.469 298 T N -2.292 112.185 114.554 -0.129 0.000 3.010 298 T HA 0.144 4.494 4.350 0.000 0.000 0.252 298 T C 1.584 176.311 174.700 0.046 0.000 1.047 298 T CA 1.068 63.180 62.100 0.019 0.000 1.140 298 T CB -0.063 68.806 68.868 0.002 0.000 0.885 298 T HN 0.552 nan 8.240 nan 0.000 0.464 299 E N 0.832 121.040 120.200 0.014 0.000 2.447 299 E HA 0.307 4.657 4.350 0.000 0.000 0.204 299 E C 1.240 177.864 176.600 0.039 0.000 0.977 299 E CA -0.273 56.144 56.400 0.029 0.000 0.950 299 E CB 0.451 30.157 29.700 0.011 0.000 0.975 299 E HN 0.593 nan 8.360 nan 0.000 0.496 300 G N 0.834 109.661 108.800 0.045 0.000 2.667 300 G HA2 -0.018 3.942 3.960 0.000 0.000 0.250 300 G HA3 -0.018 3.942 3.960 0.000 0.000 0.250 300 G C 0.098 175.036 174.900 0.064 0.000 1.212 300 G CA -0.441 44.695 45.100 0.060 0.000 0.874 300 G HN 0.125 nan 8.290 nan 0.000 0.561 301 R N 0.203 120.732 120.500 0.048 0.000 3.387 301 R HA -0.173 4.167 4.340 0.000 0.000 0.254 301 R C -0.222 176.111 176.300 0.055 0.000 1.006 301 R CA 0.993 57.121 56.100 0.046 0.000 0.677 301 R CB -1.485 28.853 30.300 0.064 0.000 1.063 301 R HN 0.841 nan 8.270 nan 0.000 0.453 302 D N -0.460 119.967 120.400 0.044 0.000 2.716 302 D HA -0.171 4.469 4.640 0.000 0.000 0.239 302 D C -0.153 176.184 176.300 0.062 0.000 1.125 302 D CA 1.494 55.521 54.000 0.044 0.000 0.681 302 D CB -0.805 40.017 40.800 0.037 0.000 1.070 302 D HN 0.532 nan 8.370 nan 0.000 0.432 303 S N -2.144 113.600 115.700 0.073 0.000 2.929 303 S HA -0.294 4.176 4.470 0.000 0.000 0.271 303 S C 1.363 176.049 174.600 0.143 0.000 1.295 303 S CA 1.722 59.980 58.200 0.097 0.000 1.277 303 S CB -0.624 62.624 63.200 0.080 0.000 1.557 303 S HN 0.550 nan 8.310 nan 0.000 0.666 304 K N 0.940 121.426 120.400 0.143 0.000 2.262 304 K HA 0.343 4.663 4.320 0.000 0.000 0.200 304 K C 0.984 177.767 176.600 0.306 0.000 1.049 304 K CA 0.696 57.095 56.287 0.187 0.000 0.979 304 K CB 0.218 32.798 32.500 0.134 0.000 0.773 304 K HN 0.677 nan 8.250 nan 0.000 0.474 305 G N 0.937 109.881 108.800 0.240 0.000 3.225 305 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 305 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 305 G C -0.588 174.409 174.900 0.163 0.000 1.105 305 G CA -0.578 44.662 45.100 0.232 0.000 0.831 305 G HN 0.278 nan 8.290 nan 0.000 0.578 306 A N 2.729 125.584 122.820 0.058 0.000 2.386 306 A HA 0.702 5.022 4.320 0.000 0.000 0.248 306 A C 0.701 178.254 177.584 -0.052 0.000 1.082 306 A CA -0.272 51.756 52.037 -0.015 0.000 0.789 306 A CB 0.282 19.264 19.000 -0.030 0.000 1.025 306 A HN 1.182 nan 8.150 nan 0.000 0.490 307 I N 1.773 122.293 120.570 -0.084 0.000 2.307 307 I HA 0.197 4.367 4.170 0.000 0.000 0.289 307 I C -0.970 175.109 176.117 -0.064 0.000 1.021 307 I CA -0.179 61.118 61.300 -0.005 0.000 1.224 307 I CB -0.242 37.754 38.000 -0.006 0.000 1.376 307 I HN 0.493 nan 8.210 nan 0.000 0.470 308 Y N 5.153 125.612 120.300 0.266 0.000 2.326 308 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 308 Y C 0.329 176.409 175.900 0.301 0.000 1.023 308 Y CA -0.606 57.672 58.100 0.296 0.000 1.143 308 Y CB 1.645 40.297 38.460 0.319 0.000 1.183 308 Y HN 0.231 nan 8.280 nan 0.000 0.485 309 V N 5.364 125.475 119.914 0.328 0.000 2.444 309 V HA 0.396 4.516 4.120 0.000 0.000 0.294 309 V C -0.768 175.372 176.094 0.077 0.000 1.022 309 V CA -1.096 61.367 62.300 0.272 0.000 0.850 309 V CB 1.037 33.002 31.823 0.237 0.000 0.992 309 V HN 0.514 nan 8.190 nan 0.000 0.426 310 F N 2.271 122.281 119.950 0.100 0.000 2.532 310 F HA 0.762 5.289 4.527 0.000 0.000 0.321 310 F C 0.622 176.435 175.800 0.022 0.000 1.089 310 F CA -0.640 57.355 58.000 -0.009 0.000 0.926 310 F CB 1.901 40.875 39.000 -0.042 0.000 1.168 310 F HN 0.565 nan 8.300 nan 0.000 0.459 311 A N 1.423 124.333 122.820 0.150 0.000 2.450 311 A HA 0.338 4.658 4.320 0.000 0.000 0.255 311 A C 1.132 178.820 177.584 0.172 0.000 1.096 311 A CA 0.269 52.389 52.037 0.138 0.000 0.778 311 A CB 0.160 19.224 19.000 0.107 0.000 1.031 311 A HN 0.976 nan 8.150 nan 0.000 0.494 312 S N 2.318 118.111 115.700 0.155 0.000 2.419 312 S HA 0.308 4.778 4.470 0.000 0.000 0.235 312 S C 1.022 175.708 174.600 0.144 0.000 1.019 312 S CA 0.852 59.140 58.200 0.146 0.000 0.982 312 S CB -0.671 62.602 63.200 0.122 0.000 0.789 312 S HN 2.645 nan 8.310 nan 0.000 0.490 313 G N 0.343 109.230 108.800 0.145 0.000 2.402 313 G HA2 0.053 4.013 3.960 0.000 0.000 0.666 313 G HA3 0.053 4.013 3.960 0.000 0.000 0.666 313 G C -0.645 174.346 174.900 0.153 0.000 1.402 313 G CA -0.400 44.781 45.100 0.135 0.000 0.920 313 G HN 0.137 nan 8.290 nan 0.000 0.651 314 N N 0.046 118.821 118.700 0.126 0.000 2.214 314 N HA 0.158 4.898 4.740 0.000 0.000 0.214 314 N C 1.661 177.250 175.510 0.132 0.000 1.132 314 N CA 0.600 53.742 53.050 0.153 0.000 0.856 314 N CB 1.251 39.757 38.487 0.033 0.000 1.020 314 N HN 0.922 nan 8.380 nan 0.000 0.509 315 G N -0.014 108.846 108.800 0.101 0.000 3.279 315 G HA2 0.083 4.043 3.960 0.000 0.000 0.230 315 G HA3 0.083 4.043 3.960 0.000 0.000 0.230 315 G C 1.393 176.335 174.900 0.070 0.000 1.230 315 G CA 0.198 45.341 45.100 0.072 0.000 0.891 315 G HN 0.257 nan 8.290 nan 0.000 0.518 316 G N 1.189 110.048 108.800 0.098 0.000 2.505 316 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 316 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 316 G C 1.859 176.790 174.900 0.052 0.000 1.145 316 G CA 1.872 47.018 45.100 0.077 0.000 0.761 316 G HN 0.580 nan 8.290 nan 0.000 0.571 317 T N -2.527 112.059 114.554 0.054 0.000 3.129 317 T HA 0.219 4.569 4.350 0.000 0.000 0.251 317 T C 1.910 176.623 174.700 0.022 0.000 1.117 317 T CA 0.152 62.272 62.100 0.034 0.000 1.034 317 T CB 0.090 68.981 68.868 0.037 0.000 0.968 317 T HN 0.287 nan 8.240 nan 0.000 0.526 318 R N 0.348 120.861 120.500 0.022 0.000 2.427 318 R HA 0.390 4.730 4.340 0.000 0.000 0.262 318 R C 1.570 177.864 176.300 -0.011 0.000 0.943 318 R CA 0.287 56.392 56.100 0.008 0.000 1.081 318 R CB 0.276 30.585 30.300 0.014 0.000 1.166 318 R HN 0.519 nan 8.270 nan 0.000 0.534 319 G N 1.237 110.029 108.800 -0.013 0.000 2.179 319 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 319 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 319 G C -0.068 174.795 174.900 -0.062 0.000 0.977 319 G CA 0.217 45.294 45.100 -0.038 0.000 0.641 319 G HN 0.366 nan 8.290 nan 0.000 0.533 320 D N 0.472 120.851 120.400 -0.034 0.000 2.368 320 D HA 0.430 5.070 4.640 0.000 0.000 0.240 320 D C 0.242 176.549 176.300 0.012 0.000 1.169 320 D CA -0.004 53.975 54.000 -0.036 0.000 0.906 320 D CB 0.506 41.317 40.800 0.018 0.000 1.187 320 D HN 0.285 nan 8.370 nan 0.000 0.435 321 N N 1.009 119.748 118.700 0.065 0.000 2.287 321 N HA 0.058 4.798 4.740 0.000 0.000 0.289 321 N C 0.520 176.225 175.510 0.325 0.000 1.066 321 N CA -0.646 52.523 53.050 0.199 0.000 0.841 321 N CB 1.224 39.880 38.487 0.283 0.000 1.599 321 N HN 0.489 nan 8.380 nan 0.000 0.476 322 c N 1.333 120.088 118.600 0.258 0.000 2.511 322 c HA 0.221 4.791 4.570 0.000 0.000 0.277 322 c C 1.470 175.744 174.090 0.307 0.000 1.451 322 c CA -0.421 56.062 56.329 0.256 0.000 1.735 322 c CB -1.448 41.169 42.510 0.178 0.000 1.704 322 c HN 0.576 nan 8.230 nan 0.000 0.571 323 N N -0.047 118.882 118.700 0.381 0.000 2.449 323 N HA 0.088 4.828 4.740 0.000 0.000 0.191 323 N C 0.265 175.992 175.510 0.362 0.000 1.161 323 N CA 0.470 53.739 53.050 0.365 0.000 0.863 323 N CB -0.186 38.530 38.487 0.381 0.000 0.980 323 N HN 0.751 nan 8.380 nan 0.000 0.458 324 Y N -0.887 119.632 120.300 0.365 0.000 2.555 324 Y HA 0.217 4.767 4.550 0.000 0.000 0.259 324 Y C 0.017 176.058 175.900 0.235 0.000 1.179 324 Y CA -0.585 57.635 58.100 0.199 0.000 1.230 324 Y CB 0.657 39.168 38.460 0.084 0.000 1.146 324 Y HN -0.119 nan 8.280 nan 0.000 0.526 325 D N -0.238 120.438 120.400 0.460 0.000 2.471 325 D HA 0.204 4.844 4.640 0.000 0.000 0.245 325 D C 1.159 177.655 176.300 0.326 0.000 1.116 325 D CA -0.333 53.895 54.000 0.381 0.000 0.853 325 D CB 1.586 42.550 40.800 0.272 0.000 1.123 325 D HN 0.294 nan 8.370 nan 0.000 0.540 326 G N 2.313 111.314 108.800 0.335 0.000 2.470 326 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 326 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 326 G C 0.801 175.507 174.900 -0.324 0.000 1.121 326 G CA 0.844 45.902 45.100 -0.070 0.000 0.766 326 G HN 0.514 nan 8.290 nan 0.000 0.553 327 Y N 1.277 121.431 120.300 -0.243 0.000 2.269 327 Y HA -0.020 4.530 4.550 0.000 0.000 0.294 327 Y C 3.259 178.756 175.900 -0.672 0.000 1.120 327 Y CA 1.453 59.178 58.100 -0.625 0.000 1.159 327 Y CB -0.745 37.153 38.460 -0.937 0.000 1.024 327 Y HN 0.226 nan 8.280 nan 0.000 0.532 328 T N -1.211 113.220 114.554 -0.204 0.000 2.857 328 T HA -0.186 4.164 4.350 0.000 0.000 0.266 328 T C 1.222 175.894 174.700 -0.046 0.000 1.048 328 T CA 1.338 63.385 62.100 -0.089 0.000 1.139 328 T CB -0.929 67.975 68.868 0.060 0.000 0.874 328 T HN 0.620 nan 8.240 nan 0.000 0.455 329 N N 1.022 119.690 118.700 -0.053 0.000 2.313 329 N HA 0.093 4.833 4.740 0.000 0.000 0.207 329 N C 0.414 175.810 175.510 -0.190 0.000 1.141 329 N CA -0.330 52.684 53.050 -0.060 0.000 0.830 329 N CB 0.168 38.654 38.487 -0.000 0.000 1.008 329 N HN 0.269 nan 8.380 nan 0.000 0.481 330 S N 0.908 116.456 115.700 -0.254 0.000 2.580 330 S HA 0.127 4.597 4.470 0.000 0.000 0.274 330 S C 1.339 175.700 174.600 -0.398 0.000 1.329 330 S CA -0.963 57.020 58.200 -0.363 0.000 1.036 330 S CB 0.508 63.505 63.200 -0.340 0.000 0.919 330 S HN 0.399 nan 8.310 nan 0.000 0.515 331 I N 1.810 121.943 120.570 -0.728 0.000 3.111 331 I HA 0.066 4.236 4.170 0.000 0.000 0.272 331 I C 0.851 176.611 176.117 -0.595 0.000 1.268 331 I CA 0.748 61.473 61.300 -0.959 0.000 1.467 331 I CB -0.410 36.644 38.000 -1.576 0.000 1.087 331 I HN 0.696 nan 8.210 nan 0.000 0.467 332 Y N 2.179 122.347 120.300 -0.221 0.000 2.544 332 Y HA 0.150 4.700 4.550 0.000 0.000 0.286 332 Y C 1.599 177.550 175.900 0.084 0.000 1.141 332 Y CA -0.102 57.888 58.100 -0.183 0.000 1.299 332 Y CB 0.028 38.254 38.460 -0.391 0.000 1.030 332 Y HN 0.265 nan 8.280 nan 0.000 0.543 333 S N 0.262 116.072 115.700 0.184 0.000 2.549 333 S HA 0.575 5.045 4.470 0.000 0.000 0.297 333 S C -0.706 174.088 174.600 0.323 0.000 1.115 333 S CA -0.833 57.567 58.200 0.333 0.000 1.059 333 S CB 1.487 64.838 63.200 0.251 0.000 1.046 333 S HN 0.162 nan 8.310 nan 0.000 0.506 334 I N 2.613 123.411 120.570 0.380 0.000 2.306 334 I HA 0.203 4.373 4.170 0.000 0.000 0.288 334 I C -0.025 176.280 176.117 0.312 0.000 1.036 334 I CA -0.346 61.153 61.300 0.332 0.000 1.221 334 I CB 1.191 39.395 38.000 0.340 0.000 1.385 334 I HN 0.627 nan 8.210 nan 0.000 0.472 335 T N 7.152 121.859 114.554 0.256 0.000 2.761 335 T HA 0.373 4.723 4.350 0.000 0.000 0.296 335 T C 0.114 174.929 174.700 0.193 0.000 0.934 335 T CA -0.125 62.108 62.100 0.222 0.000 1.091 335 T CB 0.464 69.436 68.868 0.174 0.000 0.896 335 T HN 0.187 nan 8.240 nan 0.000 0.515 336 I N 3.591 124.268 120.570 0.178 0.000 2.378 336 I HA 0.437 4.607 4.170 0.000 0.000 0.291 336 I C 0.979 177.162 176.117 0.110 0.000 0.992 336 I CA -0.529 60.852 61.300 0.135 0.000 1.154 336 I CB 1.093 39.163 38.000 0.117 0.000 1.315 336 I HN 0.671 nan 8.210 nan 0.000 0.448 337 G N 4.211 113.062 108.800 0.085 0.000 2.557 337 G HA2 0.766 4.726 3.960 0.000 0.000 0.302 337 G HA3 0.766 4.726 3.960 0.000 0.000 0.302 337 G C -0.868 174.071 174.900 0.064 0.000 1.311 337 G CA -0.407 44.735 45.100 0.070 0.000 1.030 337 G HN 0.727 nan 8.290 nan 0.000 0.509 338 A N -0.893 121.960 122.820 0.054 0.000 2.384 338 A HA 0.848 5.168 4.320 0.000 0.000 0.312 338 A C -0.548 177.040 177.584 0.008 0.000 1.113 338 A CA -0.708 51.356 52.037 0.045 0.000 0.779 338 A CB 1.229 20.307 19.000 0.130 0.000 1.307 338 A HN 1.328 nan 8.150 nan 0.000 0.436 339 I N -1.275 119.302 120.570 0.012 0.000 2.827 339 I HA 0.622 4.792 4.170 0.000 0.000 0.298 339 I C -1.091 175.100 176.117 0.124 0.000 1.235 339 I CA -1.046 60.274 61.300 0.032 0.000 1.021 339 I CB 2.320 40.324 38.000 0.007 0.000 1.259 339 I HN 0.689 nan 8.210 nan 0.000 0.427 340 D N 2.038 122.490 120.400 0.088 0.000 2.478 340 D HA 0.112 4.752 4.640 0.000 0.000 0.269 340 D C 1.185 177.532 176.300 0.078 0.000 1.232 340 D CA -0.124 53.945 54.000 0.115 0.000 1.059 340 D CB 0.116 40.886 40.800 -0.050 0.000 1.104 340 D HN 0.757 nan 8.370 nan 0.000 0.566 341 H N -0.978 117.749 119.070 -0.572 0.000 2.568 341 H HA 0.036 4.592 4.556 -0.000 0.000 0.281 341 H C 0.085 174.991 175.328 -0.704 0.000 1.028 341 H CA 0.716 56.172 56.048 -0.986 0.000 1.199 341 H CB -0.075 28.551 29.762 -1.893 0.000 1.352 341 H HN 0.378 nan 8.280 nan 0.000 0.605 342 K N 0.230 120.050 120.400 -0.967 0.000 2.387 342 K HA 0.056 4.376 4.320 0.000 0.000 0.203 342 K C -0.498 175.886 176.600 -0.359 0.000 1.030 342 K CA 0.231 55.885 56.287 -1.055 0.000 1.099 342 K CB 0.879 32.664 32.500 -1.191 0.000 0.863 342 K HN 0.056 nan 8.250 nan 0.000 0.529 343 D N 1.091 121.425 120.400 -0.109 0.000 2.907 343 D HA -0.145 4.495 4.640 0.000 0.000 0.226 343 D C -0.979 175.315 176.300 -0.011 0.000 1.141 343 D CA 0.842 54.859 54.000 0.028 0.000 0.779 343 D CB -1.080 39.746 40.800 0.043 0.000 1.095 343 D HN 0.193 nan 8.370 nan 0.000 0.430 344 L N -0.427 120.776 121.223 -0.033 0.000 2.322 344 L HA 0.502 4.842 4.340 0.000 0.000 0.269 344 L C 0.734 177.662 176.870 0.097 0.000 1.012 344 L CA -1.249 53.608 54.840 0.029 0.000 0.815 344 L CB 1.334 43.358 42.059 -0.058 0.000 1.295 344 L HN 0.069 nan 8.230 nan 0.000 0.438 345 H N 2.397 121.519 119.070 0.086 0.000 2.899 345 H HA 0.232 4.788 4.556 0.000 0.000 0.303 345 H C -2.459 172.765 175.328 -0.174 0.000 1.042 345 H CA -1.400 54.629 56.048 -0.031 0.000 1.479 345 H CB 0.845 30.545 29.762 -0.102 0.000 1.493 345 H HN 0.156 nan 8.280 nan 0.000 0.534 346 P HA 0.134 nan 4.420 nan 0.000 0.287 346 P C -2.224 174.312 177.300 -1.272 0.000 1.294 346 P CA -1.627 60.903 63.100 -0.949 0.000 0.776 346 P CB 1.391 32.376 31.700 -1.193 0.000 0.889 347 P HA -0.248 nan 4.420 nan 0.000 0.218 347 P C 1.117 178.262 177.300 -0.260 0.000 1.150 347 P CA 1.556 64.427 63.100 -0.383 0.000 0.841 347 P CB -0.512 31.105 31.700 -0.138 0.000 0.784 348 Y N -1.976 118.234 120.300 -0.151 0.000 2.373 348 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 348 Y C 1.150 177.026 175.900 -0.040 0.000 1.129 348 Y CA -0.132 57.927 58.100 -0.069 0.000 1.226 348 Y CB -1.544 36.884 38.460 -0.053 0.000 1.000 348 Y HN -0.228 nan 8.280 nan 0.000 0.549 349 S N 2.115 117.662 115.700 -0.255 0.000 2.481 349 S HA 0.020 4.490 4.470 0.000 0.000 0.282 349 S C -0.117 174.545 174.600 0.102 0.000 1.243 349 S CA -0.514 57.684 58.200 -0.003 0.000 1.078 349 S CB -0.241 62.849 63.200 -0.182 0.000 0.916 349 S HN 0.509 nan 8.310 nan 0.000 0.495 350 E N 2.959 123.228 120.200 0.116 0.000 2.373 350 E HA 0.427 4.777 4.350 0.000 0.000 0.267 350 E C 0.596 177.223 176.600 0.046 0.000 1.032 350 E CA -0.262 56.190 56.400 0.088 0.000 0.889 350 E CB 0.870 30.636 29.700 0.110 0.000 0.984 350 E HN 0.705 nan 8.360 nan 0.000 0.425 351 G N 0.639 109.443 108.800 0.006 0.000 2.644 351 G HA2 0.672 4.632 3.960 0.000 0.000 0.307 351 G HA3 0.672 4.632 3.960 0.000 0.000 0.307 351 G C -0.810 174.119 174.900 0.048 0.000 1.250 351 G CA -0.380 44.697 45.100 -0.039 0.000 0.996 351 G HN 0.821 nan 8.290 nan 0.000 0.489 352 c N -2.114 116.522 118.600 0.060 0.000 2.948 352 c HA 0.493 5.063 4.570 0.000 0.000 0.328 352 c C 1.190 175.308 174.090 0.047 0.000 1.289 352 c CA -0.086 56.327 56.329 0.139 0.000 1.200 352 c CB 0.887 43.501 42.510 0.173 0.000 1.341 352 c HN 1.400 nan 8.230 nan 0.000 0.462 353 S N 0.219 115.933 115.700 0.023 0.000 2.653 353 S HA 0.268 4.738 4.470 0.000 0.000 0.233 353 S C 1.105 175.687 174.600 -0.030 0.000 0.970 353 S CA 1.064 59.127 58.200 -0.229 0.000 0.947 353 S CB -0.302 62.818 63.200 -0.133 0.000 0.771 353 S HN 2.048 nan 8.310 nan 0.000 0.538 354 A N 0.547 123.408 122.820 0.069 0.000 2.343 354 A HA 0.538 4.859 4.320 0.000 0.000 0.223 354 A C 0.615 178.287 177.584 0.146 0.000 1.214 354 A CA -0.221 51.886 52.037 0.115 0.000 0.900 354 A CB 0.131 19.199 19.000 0.113 0.000 0.942 354 A HN 0.376 nan 8.150 nan 0.000 0.507 355 V N 1.972 121.963 119.914 0.128 0.000 2.585 355 V HA -0.031 4.089 4.120 0.000 0.000 0.296 355 V C 1.333 177.543 176.094 0.194 0.000 1.035 355 V CA 0.515 62.888 62.300 0.122 0.000 1.084 355 V CB 0.712 32.550 31.823 0.025 0.000 0.953 355 V HN 0.541 nan 8.190 nan 0.000 0.483 356 M N 3.197 122.922 119.600 0.208 0.000 2.429 356 M HA 0.335 4.815 4.480 0.000 0.000 0.265 356 M C 0.669 177.139 176.300 0.284 0.000 1.120 356 M CA 1.143 56.608 55.300 0.274 0.000 1.173 356 M CB 0.268 32.994 32.600 0.210 0.000 1.343 356 M HN 0.783 nan 8.290 nan 0.000 0.464 357 A N 0.022 122.957 122.820 0.191 0.000 2.493 357 A HA 0.666 4.986 4.320 0.000 0.000 0.300 357 A C -1.254 176.396 177.584 0.110 0.000 1.152 357 A CA -0.665 51.470 52.037 0.164 0.000 0.643 357 A CB 1.065 20.157 19.000 0.154 0.000 1.316 357 A HN 0.126 nan 8.150 nan 0.000 0.469 358 V N -2.940 117.025 119.914 0.086 0.000 3.040 358 V HA 0.990 5.110 4.120 0.000 0.000 0.312 358 V C -0.400 175.669 176.094 -0.042 0.000 1.115 358 V CA 0.161 62.487 62.300 0.044 0.000 0.998 358 V CB 1.260 33.135 31.823 0.087 0.000 1.042 358 V HN 1.699 nan 8.190 nan 0.000 0.433 359 T N 0.225 114.730 114.554 -0.082 0.000 2.754 359 T HA 0.634 4.984 4.350 0.000 0.000 0.296 359 T C -1.388 173.203 174.700 -0.182 0.000 1.205 359 T CA -0.451 61.537 62.100 -0.186 0.000 1.009 359 T CB 1.441 70.275 68.868 -0.058 0.000 1.368 359 T HN 0.659 nan 8.240 nan 0.000 0.509 360 Y N 1.209 121.589 120.300 0.134 0.000 2.397 360 Y HA 0.540 5.090 4.550 0.000 0.000 0.335 360 Y C 1.240 177.231 175.900 0.152 0.000 1.213 360 Y CA 0.550 58.782 58.100 0.219 0.000 1.391 360 Y CB 0.942 39.594 38.460 0.319 0.000 1.293 360 Y HN 0.591 nan 8.280 nan 0.000 0.557 361 S N -0.282 115.704 115.700 0.477 0.000 2.761 361 S HA 0.381 4.851 4.470 0.000 0.000 0.290 361 S C -1.037 173.814 174.600 0.418 0.000 1.222 361 S CA -0.495 57.891 58.200 0.310 0.000 0.954 361 S CB -0.126 63.191 63.200 0.196 0.000 1.281 361 S HN 0.742 nan 8.310 nan 0.000 0.527 362 S N 0.218 116.068 115.700 0.249 0.000 2.584 362 S HA 0.714 5.184 4.470 0.000 0.000 0.270 362 S C 0.535 175.206 174.600 0.117 0.000 1.346 362 S CA 0.375 58.638 58.200 0.104 0.000 1.018 362 S CB 0.338 63.481 63.200 -0.095 0.000 0.899 362 S HN 2.037 nan 8.310 nan 0.000 0.542 363 G N -0.417 108.334 108.800 -0.083 0.000 2.317 363 G HA2 0.357 4.317 3.960 0.000 0.000 0.445 363 G HA3 0.357 4.317 3.960 0.000 0.000 0.445 363 G C -0.159 174.684 174.900 -0.095 0.000 1.486 363 G CA -0.344 44.713 45.100 -0.072 0.000 0.991 363 G HN 1.697 nan 8.290 nan 0.000 0.660 364 S N -1.011 114.637 115.700 -0.087 0.000 3.614 364 S HA 0.094 4.564 4.470 0.000 0.000 0.360 364 S C 2.458 177.065 174.600 0.012 0.000 1.023 364 S CA 2.578 60.751 58.200 -0.045 0.000 1.114 364 S CB -1.287 61.843 63.200 -0.117 0.000 0.907 364 S HN 2.913 nan 8.310 nan 0.000 0.470 365 G N -0.785 107.969 108.800 -0.077 0.000 2.253 365 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 365 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 365 G C -0.161 174.656 174.900 -0.139 0.000 0.998 365 G CA 0.508 45.570 45.100 -0.063 0.000 0.621 365 G HN 0.571 nan 8.290 nan 0.000 0.524 366 E N -0.519 119.495 120.200 -0.311 0.000 2.232 366 E HA 0.750 5.100 4.350 0.000 0.000 0.265 366 E C -0.616 175.850 176.600 -0.223 0.000 1.001 366 E CA -0.421 55.825 56.400 -0.256 0.000 0.870 366 E CB 1.203 30.429 29.700 -0.789 0.000 1.175 366 E HN 0.315 nan 8.360 nan 0.000 0.407 367 Y N -0.567 119.864 120.300 0.218 0.000 2.705 367 Y HA 0.378 4.928 4.550 -0.000 0.000 0.332 367 Y C 0.124 176.134 175.900 0.184 0.000 1.157 367 Y CA -0.988 57.188 58.100 0.127 0.000 1.091 367 Y CB 0.935 39.341 38.460 -0.090 0.000 1.301 367 Y HN 0.248 nan 8.280 nan 0.000 0.488 368 I N 1.864 122.533 120.570 0.166 0.000 2.342 368 I HA 0.172 4.342 4.170 0.000 0.000 0.291 368 I C -0.671 175.394 176.117 -0.087 0.000 1.010 368 I CA -0.659 60.630 61.300 -0.018 0.000 1.308 368 I CB 0.403 38.341 38.000 -0.102 0.000 1.400 368 I HN 0.591 nan 8.210 nan 0.000 0.488 369 H N 3.911 123.029 119.070 0.080 0.000 2.552 369 H HA 0.558 5.114 4.556 -0.000 0.000 0.311 369 H C 0.115 175.486 175.328 0.073 0.000 1.071 369 H CA 0.023 56.118 56.048 0.079 0.000 1.307 369 H CB 1.482 31.283 29.762 0.064 0.000 1.416 369 H HN 0.600 nan 8.280 nan 0.000 0.464 370 S N 1.451 117.206 115.700 0.092 0.000 2.843 370 S HA 0.513 4.983 4.470 0.000 0.000 0.301 370 S C -0.731 173.855 174.600 -0.022 0.000 1.206 370 S CA -0.572 57.656 58.200 0.046 0.000 0.875 370 S CB 0.308 63.514 63.200 0.009 0.000 1.248 370 S HN 0.645 nan 8.310 nan 0.000 0.555 371 S N 1.127 116.812 115.700 -0.025 0.000 2.617 371 S HA 0.671 5.142 4.470 0.000 0.000 0.269 371 S C -0.649 173.917 174.600 -0.056 0.000 1.292 371 S CA -0.295 57.888 58.200 -0.028 0.000 1.010 371 S CB 0.978 64.205 63.200 0.044 0.000 0.944 371 S HN 0.707 nan 8.310 nan 0.000 0.536 372 D N -0.881 119.500 120.400 -0.032 0.000 2.652 372 D HA 0.481 5.121 4.640 0.000 0.000 0.285 372 D C -0.175 176.126 176.300 0.002 0.000 1.173 372 D CA -0.886 53.085 54.000 -0.049 0.000 0.981 372 D CB 1.474 42.212 40.800 -0.103 0.000 1.440 372 D HN 0.679 nan 8.370 nan 0.000 0.485 373 I N -1.338 119.237 120.570 0.008 0.000 3.156 373 I HA 0.405 4.575 4.170 0.000 0.000 0.306 373 I C 0.206 176.327 176.117 0.006 0.000 1.048 373 I CA -0.555 60.754 61.300 0.014 0.000 1.207 373 I CB 0.470 38.495 38.000 0.041 0.000 1.456 373 I HN 0.324 nan 8.210 nan 0.000 0.616 374 N N 2.001 120.698 118.700 -0.006 0.000 2.747 374 N HA -0.186 4.554 4.740 0.000 0.000 0.249 374 N C 0.927 176.452 175.510 0.025 0.000 1.107 374 N CA 1.188 54.235 53.050 -0.004 0.000 0.707 374 N CB -1.644 36.840 38.487 -0.004 0.000 1.054 374 N HN 1.354 nan 8.380 nan 0.000 0.555 375 G N -0.669 108.165 108.800 0.056 0.000 2.269 375 G HA2 -0.397 3.563 3.960 0.000 0.000 0.277 375 G HA3 -0.397 3.563 3.960 0.000 0.000 0.277 375 G C 0.299 175.337 174.900 0.230 0.000 1.008 375 G CA 1.309 46.508 45.100 0.165 0.000 0.774 375 G HN 0.699 nan 8.290 nan 0.000 0.511 376 R N -0.894 119.666 120.500 0.100 0.000 2.674 376 R HA 0.741 5.081 4.340 0.000 0.000 0.266 376 R C 0.390 176.665 176.300 -0.041 0.000 1.016 376 R CA -0.275 55.839 56.100 0.023 0.000 1.062 376 R CB 0.609 30.898 30.300 -0.017 0.000 1.142 376 R HN 0.220 nan 8.270 nan 0.000 0.517 377 c N 0.261 118.800 118.600 -0.101 0.000 2.358 377 c HA 0.618 5.188 4.570 0.000 0.000 0.354 377 c C 0.122 174.155 174.090 -0.096 0.000 1.183 377 c CA -0.649 55.601 56.329 -0.131 0.000 2.150 377 c CB 1.416 43.824 42.510 -0.169 0.000 2.361 377 c HN 0.716 nan 8.230 nan 0.000 0.535 378 S N 1.225 116.871 115.700 -0.090 0.000 2.442 378 S HA 0.312 4.782 4.470 0.000 0.000 0.297 378 S C 0.377 174.925 174.600 -0.087 0.000 1.131 378 S CA -0.410 57.721 58.200 -0.113 0.000 1.092 378 S CB 0.012 63.126 63.200 -0.144 0.000 0.998 378 S HN 0.771 nan 8.310 nan 0.000 0.478 379 N N 2.807 121.426 118.700 -0.136 0.000 2.200 379 N HA 0.186 4.926 4.740 0.000 0.000 0.224 379 N C -0.447 174.824 175.510 -0.400 0.000 1.179 379 N CA -0.044 52.879 53.050 -0.212 0.000 0.877 379 N CB 1.097 39.560 38.487 -0.040 0.000 1.072 379 N HN 0.437 nan 8.380 nan 0.000 0.519 380 S N -0.471 115.043 115.700 -0.310 0.000 3.021 380 S HA 0.065 4.535 4.470 0.000 0.000 0.252 380 S C -0.267 174.355 174.600 0.036 0.000 0.996 380 S CA -0.488 57.476 58.200 -0.393 0.000 1.084 380 S CB 0.495 63.420 63.200 -0.458 0.000 1.021 380 S HN 0.332 nan 8.310 nan 0.000 0.566 381 H N 1.833 120.877 119.070 -0.044 0.000 2.707 381 H HA 0.665 5.221 4.556 0.000 0.000 0.359 381 H C 0.579 175.968 175.328 0.102 0.000 1.113 381 H CA 1.397 57.455 56.048 0.016 0.000 1.422 381 H CB 0.455 30.192 29.762 -0.042 0.000 1.443 381 H HN 0.418 nan 8.280 nan 0.000 0.591 382 G N 0.767 109.381 108.800 -0.310 0.000 2.428 382 G HA2 0.516 4.476 3.960 0.000 0.000 0.305 382 G HA3 0.516 4.476 3.960 0.000 0.000 0.305 382 G C -0.250 174.462 174.900 -0.313 0.000 1.260 382 G CA 0.045 45.003 45.100 -0.237 0.000 0.853 382 G HN 1.206 nan 8.290 nan 0.000 0.480 383 G N -2.057 106.502 108.800 -0.401 0.000 2.828 383 G HA2 0.233 4.193 3.960 0.000 0.000 0.463 383 G HA3 0.233 4.193 3.960 0.000 0.000 0.463 383 G C 1.188 176.007 174.900 -0.134 0.000 1.394 383 G CA 0.793 45.513 45.100 -0.632 0.000 0.862 383 G HN 2.239 nan 8.290 nan 0.000 0.540 384 T N -2.208 112.372 114.554 0.042 0.000 2.881 384 T HA -0.052 4.298 4.350 0.000 0.000 0.270 384 T C 2.621 177.359 174.700 0.064 0.000 1.068 384 T CA 2.333 64.517 62.100 0.140 0.000 1.131 384 T CB -0.532 68.441 68.868 0.174 0.000 0.871 384 T HN 1.992 nan 8.240 nan 0.000 0.479 385 S N 1.333 117.061 115.700 0.047 0.000 2.584 385 S HA 0.295 4.765 4.470 0.000 0.000 0.240 385 S C 1.948 176.539 174.600 -0.015 0.000 0.975 385 S CA 0.353 58.607 58.200 0.090 0.000 0.949 385 S CB -0.482 62.889 63.200 0.285 0.000 0.761 385 S HN 0.757 nan 8.310 nan 0.000 0.536 386 A N 0.196 122.929 122.820 -0.145 0.000 2.288 386 A HA 0.801 5.121 4.320 0.000 0.000 0.216 386 A C 2.072 179.612 177.584 -0.074 0.000 1.199 386 A CA 0.450 52.346 52.037 -0.234 0.000 0.891 386 A CB -0.441 18.190 19.000 -0.614 0.000 0.923 386 A HN 0.618 nan 8.150 nan 0.000 0.500 387 A N 0.078 122.891 122.820 -0.013 0.000 1.911 387 A HA 0.399 4.719 4.320 0.000 0.000 0.212 387 A C 2.386 179.981 177.584 0.019 0.000 1.189 387 A CA 1.406 53.456 52.037 0.021 0.000 0.639 387 A CB -0.898 18.138 19.000 0.060 0.000 0.839 387 A HN 0.908 nan 8.150 nan 0.000 0.449 388 A N 0.654 123.496 122.820 0.036 0.000 1.892 388 A HA -0.081 4.239 4.320 0.000 0.000 0.218 388 A C 0.157 177.756 177.584 0.025 0.000 1.188 388 A CA 2.066 54.128 52.037 0.041 0.000 0.631 388 A CB -1.778 17.250 19.000 0.046 0.000 0.822 388 A HN 0.425 nan 8.150 nan 0.000 0.447 389 P HA -0.133 nan 4.420 nan 0.000 0.218 389 P C 1.409 178.720 177.300 0.018 0.000 1.148 389 P CA 0.827 63.949 63.100 0.037 0.000 0.822 389 P CB -0.108 31.627 31.700 0.057 0.000 0.784 390 L N -1.485 119.738 121.223 -0.000 0.000 2.093 390 L HA -0.115 4.225 4.340 0.000 0.000 0.208 390 L C 2.375 179.204 176.870 -0.069 0.000 1.085 390 L CA 1.401 56.239 54.840 -0.003 0.000 0.755 390 L CB -0.997 41.067 42.059 0.008 0.000 0.904 390 L HN -0.018 nan 8.230 nan 0.000 0.435 391 A N 0.087 122.836 122.820 -0.119 0.000 1.898 391 A HA -0.109 4.211 4.320 0.000 0.000 0.216 391 A C 2.535 179.845 177.584 -0.457 0.000 1.181 391 A CA 1.491 53.330 52.037 -0.330 0.000 0.620 391 A CB -0.592 18.271 19.000 -0.229 0.000 0.819 391 A HN 0.372 nan 8.150 nan 0.000 0.442 392 A N -0.348 122.392 122.820 -0.133 0.000 1.940 392 A HA 0.086 4.406 4.320 0.000 0.000 0.219 392 A C 2.390 179.980 177.584 0.009 0.000 1.176 392 A CA 1.994 54.047 52.037 0.027 0.000 0.631 392 A CB -1.380 17.666 19.000 0.077 0.000 0.814 392 A HN 0.720 nan 8.150 nan 0.000 0.446 393 G N -0.670 108.122 108.800 -0.013 0.000 2.418 393 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 393 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 393 G C 1.493 176.394 174.900 0.002 0.000 1.158 393 G CA 1.217 46.333 45.100 0.027 0.000 0.771 393 G HN 0.327 nan 8.290 nan 0.000 0.545 394 V N -0.025 119.833 119.914 -0.094 0.000 2.515 394 V HA -0.134 3.986 4.120 0.000 0.000 0.250 394 V C 2.404 178.487 176.094 -0.017 0.000 1.058 394 V CA 1.124 63.363 62.300 -0.102 0.000 1.064 394 V CB -0.638 31.069 31.823 -0.192 0.000 0.675 394 V HN 0.407 nan 8.190 nan 0.000 0.461 395 Y N -0.011 120.306 120.300 0.028 0.000 2.421 395 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 395 Y C 2.740 178.649 175.900 0.015 0.000 1.136 395 Y CA 1.046 59.158 58.100 0.021 0.000 1.255 395 Y CB -1.321 37.159 38.460 0.034 0.000 0.991 395 Y HN 0.170 nan 8.280 nan 0.000 0.552 396 T N 0.046 114.691 114.554 0.151 0.000 2.821 396 T HA -0.088 4.262 4.350 0.000 0.000 0.267 396 T C 1.984 176.723 174.700 0.065 0.000 1.046 396 T CA 1.019 63.171 62.100 0.088 0.000 1.139 396 T CB -0.275 68.630 68.868 0.060 0.000 0.871 396 T HN 0.231 nan 8.240 nan 0.000 0.454 397 L N 0.306 121.567 121.223 0.062 0.000 2.131 397 L HA 0.064 4.404 4.340 0.000 0.000 0.206 397 L C 2.396 179.294 176.870 0.047 0.000 1.087 397 L CA 0.603 55.468 54.840 0.042 0.000 0.767 397 L CB -0.537 41.538 42.059 0.028 0.000 0.917 397 L HN 0.261 nan 8.230 nan 0.000 0.441 398 L N 0.167 121.437 121.223 0.079 0.000 2.093 398 L HA -0.151 4.189 4.340 0.000 0.000 0.208 398 L C 2.207 179.109 176.870 0.054 0.000 1.085 398 L CA 1.702 56.585 54.840 0.071 0.000 0.755 398 L CB -0.335 41.801 42.059 0.128 0.000 0.904 398 L HN 0.120 nan 8.230 nan 0.000 0.435 399 L N -0.809 120.452 121.223 0.064 0.000 2.395 399 L HA -0.087 4.253 4.340 0.000 0.000 0.218 399 L C 2.410 179.302 176.870 0.035 0.000 1.130 399 L CA 0.894 55.761 54.840 0.045 0.000 0.826 399 L CB -0.469 41.617 42.059 0.045 0.000 0.941 399 L HN 0.451 nan 8.230 nan 0.000 0.451 400 E N 0.613 120.832 120.200 0.033 0.000 2.122 400 E HA -0.127 4.223 4.350 0.000 0.000 0.190 400 E C 2.171 178.787 176.600 0.026 0.000 0.977 400 E CA 0.886 57.301 56.400 0.025 0.000 0.820 400 E CB 0.207 29.918 29.700 0.019 0.000 0.770 400 E HN 0.424 nan 8.360 nan 0.000 0.462 401 A N 0.852 123.688 122.820 0.026 0.000 2.016 401 A HA -0.041 4.279 4.320 0.000 0.000 0.217 401 A C 1.272 178.874 177.584 0.030 0.000 1.162 401 A CA 0.737 52.788 52.037 0.024 0.000 0.662 401 A CB 0.165 19.173 19.000 0.013 0.000 0.812 401 A HN 0.168 nan 8.150 nan 0.000 0.450 402 N N -1.191 117.530 118.700 0.035 0.000 2.716 402 N HA 0.220 4.960 4.740 0.000 0.000 0.245 402 N C -2.779 172.759 175.510 0.047 0.000 1.495 402 N CA -1.239 51.838 53.050 0.046 0.000 0.759 402 N CB 0.908 39.429 38.487 0.058 0.000 1.261 402 N HN -0.126 nan 8.380 nan 0.000 0.515 403 P HA -0.011 nan 4.420 nan 0.000 0.223 403 P C 0.588 177.917 177.300 0.048 0.000 1.144 403 P CA 0.940 64.064 63.100 0.040 0.000 0.783 403 P CB 0.306 32.025 31.700 0.032 0.000 0.771 404 N N -1.113 117.620 118.700 0.055 0.000 2.398 404 N HA 0.004 4.744 4.740 0.000 0.000 0.188 404 N C 0.221 175.779 175.510 0.079 0.000 1.122 404 N CA 0.245 53.331 53.050 0.061 0.000 0.866 404 N CB -0.154 38.365 38.487 0.054 0.000 0.970 404 N HN 0.154 nan 8.380 nan 0.000 0.462 405 L N 1.700 122.973 121.223 0.084 0.000 2.455 405 L HA 0.060 4.400 4.340 0.000 0.000 0.272 405 L C 0.904 177.832 176.870 0.097 0.000 1.174 405 L CA 0.549 55.446 54.840 0.094 0.000 0.869 405 L CB 0.082 42.173 42.059 0.055 0.000 1.130 405 L HN -0.063 nan 8.230 nan 0.000 0.474 406 T N 3.539 118.155 114.554 0.103 0.000 2.874 406 T HA 0.060 4.410 4.350 0.000 0.000 0.281 406 T C 1.429 176.210 174.700 0.135 0.000 0.994 406 T CA -0.306 61.868 62.100 0.123 0.000 1.015 406 T CB 0.740 69.642 68.868 0.057 0.000 1.028 406 T HN 0.746 nan 8.240 nan 0.000 0.523 407 W N 1.955 123.331 121.300 0.127 0.000 2.342 407 W HA -0.144 4.516 4.660 -0.000 0.000 0.297 407 W C 1.376 178.012 176.519 0.194 0.000 1.213 407 W CA 0.766 58.192 57.345 0.134 0.000 1.251 407 W CB -0.784 28.784 29.460 0.180 0.000 1.136 407 W HN 0.590 nan 8.180 nan 0.000 0.526 408 R N 0.627 120.758 120.500 -0.614 0.000 2.115 408 R HA -0.091 4.249 4.340 0.000 0.000 0.226 408 R C 1.916 178.288 176.300 0.120 0.000 1.100 408 R CA 1.515 57.372 56.100 -0.405 0.000 0.980 408 R CB -0.378 29.579 30.300 -0.571 0.000 0.875 408 R HN 0.118 nan 8.270 nan 0.000 0.445 409 D N 0.231 120.675 120.400 0.073 0.000 2.144 409 D HA -0.122 4.518 4.640 0.000 0.000 0.199 409 D C 1.900 178.171 176.300 -0.049 0.000 0.984 409 D CA 1.119 55.192 54.000 0.123 0.000 0.834 409 D CB 0.110 41.010 40.800 0.167 0.000 0.955 409 D HN 0.017 nan 8.370 nan 0.000 0.465 410 V N 1.394 121.273 119.914 -0.058 0.000 2.332 410 V HA -0.261 3.859 4.120 0.000 0.000 0.248 410 V C 2.514 178.505 176.094 -0.170 0.000 1.055 410 V CA 1.578 63.775 62.300 -0.171 0.000 1.038 410 V CB -0.482 31.197 31.823 -0.239 0.000 0.651 410 V HN 0.207 nan 8.190 nan 0.000 0.450 411 Q N -1.480 118.282 119.800 -0.062 0.000 2.079 411 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 411 Q C 2.226 178.009 176.000 -0.360 0.000 0.974 411 Q CA 1.902 57.621 55.803 -0.139 0.000 0.840 411 Q CB -0.257 28.493 28.738 0.020 0.000 0.898 411 Q HN 0.686 nan 8.270 nan 0.000 0.430 412 Y N 0.501 120.621 120.300 -0.301 0.000 2.097 412 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 412 Y C 2.111 177.669 175.900 -0.570 0.000 1.152 412 Y CA 1.026 58.898 58.100 -0.381 0.000 1.136 412 Y CB -0.172 38.221 38.460 -0.110 0.000 0.975 412 Y HN 0.087 nan 8.280 nan 0.000 0.498 413 L N -0.910 120.024 121.223 -0.482 0.000 2.046 413 L HA -0.231 4.109 4.340 0.000 0.000 0.208 413 L C 2.445 179.146 176.870 -0.281 0.000 1.077 413 L CA 1.670 56.206 54.840 -0.506 0.000 0.747 413 L CB -1.342 40.417 42.059 -0.501 0.000 0.896 413 L HN 0.063 nan 8.230 nan 0.000 0.432 414 S N -0.544 115.036 115.700 -0.201 0.000 2.356 414 S HA -0.138 4.332 4.470 0.000 0.000 0.223 414 S C 2.012 176.511 174.600 -0.169 0.000 1.032 414 S CA 1.346 59.499 58.200 -0.078 0.000 1.005 414 S CB -0.288 62.931 63.200 0.031 0.000 0.867 414 S HN 0.333 nan 8.310 nan 0.000 0.449 415 I N 1.230 121.566 120.570 -0.390 0.000 2.142 415 I HA -0.187 3.983 4.170 0.000 0.000 0.240 415 I C 2.037 177.878 176.117 -0.459 0.000 1.078 415 I CA 1.252 62.177 61.300 -0.626 0.000 1.343 415 I CB -0.410 36.853 38.000 -1.229 0.000 1.046 415 I HN 0.222 nan 8.210 nan 0.000 0.405 416 L N 0.349 121.348 121.223 -0.374 0.000 2.201 416 L HA -0.140 4.200 4.340 0.000 0.000 0.212 416 L C 2.495 179.299 176.870 -0.110 0.000 1.105 416 L CA 1.405 56.121 54.840 -0.206 0.000 0.775 416 L CB -0.471 41.505 42.059 -0.138 0.000 0.913 416 L HN 0.364 nan 8.230 nan 0.000 0.440 417 S N -0.831 114.803 115.700 -0.110 0.000 2.517 417 S HA 0.256 4.726 4.470 0.000 0.000 0.214 417 S C 1.075 175.671 174.600 -0.008 0.000 0.991 417 S CA -0.048 58.123 58.200 -0.048 0.000 0.906 417 S CB -0.083 63.085 63.200 -0.054 0.000 0.789 417 S HN 0.181 nan 8.310 nan 0.000 0.513 418 A N 1.956 124.777 122.820 0.003 0.000 2.540 418 A HA 0.460 4.780 4.320 0.000 0.000 0.239 418 A C 0.208 177.825 177.584 0.056 0.000 1.061 418 A CA -0.211 51.860 52.037 0.056 0.000 0.758 418 A CB -0.018 19.060 19.000 0.129 0.000 0.991 418 A HN 0.379 nan 8.150 nan 0.000 0.502 419 V N 3.427 123.367 119.914 0.044 0.000 2.408 419 V HA 0.391 4.511 4.120 0.000 0.000 0.267 419 V C 1.343 177.429 176.094 -0.013 0.000 1.047 419 V CA 0.131 62.438 62.300 0.012 0.000 0.937 419 V CB 0.640 32.469 31.823 0.012 0.000 0.999 419 V HN 1.121 nan 8.190 nan 0.000 0.472 420 G N 4.511 113.265 108.800 -0.078 0.000 2.432 420 G HA2 0.334 4.294 3.960 0.000 0.000 0.239 420 G HA3 0.334 4.294 3.960 0.000 0.000 0.239 420 G C 0.065 174.744 174.900 -0.368 0.000 1.291 420 G CA -0.384 44.566 45.100 -0.250 0.000 0.863 420 G HN 0.735 nan 8.290 nan 0.000 0.560 421 L N 1.700 122.597 121.223 -0.544 0.000 3.141 421 L HA 0.230 4.570 4.340 0.000 0.000 0.263 421 L C 1.720 178.177 176.870 -0.688 0.000 1.312 421 L CA -0.067 54.516 54.840 -0.428 0.000 1.012 421 L CB 0.438 42.290 42.059 -0.344 0.000 1.408 421 L HN 0.756 nan 8.230 nan 0.000 0.559 422 E N 0.661 120.160 120.200 -1.168 0.000 2.331 422 E HA -0.195 4.155 4.350 0.000 0.000 0.199 422 E C 1.383 177.677 176.600 -0.510 0.000 1.008 422 E CA 1.019 56.624 56.400 -1.325 0.000 0.843 422 E CB 0.301 29.455 29.700 -0.910 0.000 0.761 422 E HN 0.430 nan 8.360 nan 0.000 0.507 423 K N 0.176 120.392 120.400 -0.307 0.000 2.487 423 K HA 0.025 4.345 4.320 0.000 0.000 0.192 423 K C -0.097 176.476 176.600 -0.046 0.000 1.027 423 K CA -0.023 56.182 56.287 -0.137 0.000 1.054 423 K CB 0.218 32.647 32.500 -0.117 0.000 0.824 423 K HN -0.047 nan 8.250 nan 0.000 0.510 424 N N 1.131 119.824 118.700 -0.012 0.000 2.767 424 N HA 0.112 4.852 4.740 0.000 0.000 0.238 424 N C 0.344 176.012 175.510 0.263 0.000 1.083 424 N CA -0.124 52.980 53.050 0.090 0.000 0.964 424 N CB 1.151 39.623 38.487 -0.025 0.000 1.252 424 N HN 0.054 nan 8.380 nan 0.000 0.512 425 A N 1.442 124.365 122.820 0.171 0.000 2.032 425 A HA -0.232 4.088 4.320 0.000 0.000 0.221 425 A C 1.690 179.367 177.584 0.155 0.000 1.165 425 A CA 1.702 53.845 52.037 0.177 0.000 0.645 425 A CB -0.267 18.787 19.000 0.091 0.000 0.807 425 A HN 0.637 nan 8.150 nan 0.000 0.453 426 D N -0.459 120.023 120.400 0.137 0.000 2.384 426 D HA -0.007 4.633 4.640 0.000 0.000 0.222 426 D C 1.424 177.711 176.300 -0.021 0.000 0.976 426 D CA 1.070 55.099 54.000 0.047 0.000 0.915 426 D CB -0.946 39.876 40.800 0.036 0.000 0.896 426 D HN 0.323 nan 8.370 nan 0.000 0.523 427 G N 0.045 108.907 108.800 0.103 0.000 2.920 427 G HA2 -0.149 3.811 3.960 0.000 0.000 0.208 427 G HA3 -0.149 3.811 3.960 0.000 0.000 0.208 427 G C 0.361 174.956 174.900 -0.509 0.000 1.159 427 G CA 0.154 45.118 45.100 -0.227 0.000 0.784 427 G HN 0.307 nan 8.290 nan 0.000 0.535 428 D N -0.207 120.068 120.400 -0.208 0.000 2.890 428 D HA -0.155 4.485 4.640 0.000 0.000 0.226 428 D C -0.546 175.637 176.300 -0.194 0.000 1.207 428 D CA 0.470 54.380 54.000 -0.150 0.000 0.764 428 D CB -1.054 39.629 40.800 -0.194 0.000 0.948 428 D HN 0.360 nan 8.370 nan 0.000 0.404 429 W N 1.923 123.208 121.300 -0.025 0.000 2.303 429 W HA 0.332 4.992 4.660 -0.000 0.000 0.318 429 W C 1.464 177.985 176.519 0.003 0.000 1.362 429 W CA -0.301 57.033 57.345 -0.020 0.000 1.234 429 W CB 0.527 29.978 29.460 -0.016 0.000 1.248 429 W HN 0.012 nan 8.180 nan 0.000 0.546 430 R N 1.612 122.243 120.500 0.218 0.000 2.912 430 R HA 0.315 4.655 4.340 0.000 0.000 0.262 430 R C -0.631 175.790 176.300 0.202 0.000 1.057 430 R CA -1.282 54.919 56.100 0.169 0.000 0.981 430 R CB 1.290 31.658 30.300 0.113 0.000 1.201 430 R HN 0.281 nan 8.270 nan 0.000 0.484 431 D N 0.838 121.331 120.400 0.154 0.000 2.399 431 D HA 0.120 4.760 4.640 0.000 0.000 0.241 431 D C 0.062 176.465 176.300 0.171 0.000 1.133 431 D CA 0.502 54.595 54.000 0.155 0.000 0.890 431 D CB 1.268 42.135 40.800 0.111 0.000 1.201 431 D HN 0.503 nan 8.370 nan 0.000 0.432 432 S N -0.791 115.030 115.700 0.202 0.000 2.732 432 S HA 0.658 5.128 4.470 0.000 0.000 0.293 432 S C -0.209 174.513 174.600 0.204 0.000 1.159 432 S CA -0.638 57.696 58.200 0.223 0.000 0.847 432 S CB 1.715 65.131 63.200 0.360 0.000 1.169 432 S HN 0.347 nan 8.310 nan 0.000 0.501 433 A N 0.272 123.222 122.820 0.216 0.000 2.507 433 A HA 0.419 4.739 4.320 0.000 0.000 0.270 433 A C 0.746 178.438 177.584 0.180 0.000 1.318 433 A CA -0.385 51.762 52.037 0.183 0.000 0.924 433 A CB -0.555 18.555 19.000 0.184 0.000 1.061 433 A HN 0.646 nan 8.150 nan 0.000 0.516 434 M N -0.834 118.878 119.600 0.187 0.000 2.419 434 M HA 0.212 4.692 4.480 0.000 0.000 0.252 434 M C 1.257 177.617 176.300 0.099 0.000 1.143 434 M CA 0.547 55.914 55.300 0.111 0.000 0.985 434 M CB -0.548 32.031 32.600 -0.035 0.000 1.489 434 M HN 0.792 nan 8.290 nan 0.000 0.484 435 G N 2.553 111.425 108.800 0.120 0.000 2.143 435 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 435 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 435 G C 0.030 174.990 174.900 0.100 0.000 0.991 435 G CA 0.831 45.989 45.100 0.096 0.000 0.689 435 G HN 0.557 nan 8.290 nan 0.000 0.522 436 K N -1.565 118.926 120.400 0.152 0.000 2.597 436 K HA 0.673 4.994 4.320 0.000 0.000 0.282 436 K C -0.543 176.219 176.600 0.270 0.000 0.975 436 K CA -1.417 54.972 56.287 0.171 0.000 0.867 436 K CB 1.245 33.851 32.500 0.177 0.000 1.465 436 K HN 0.008 nan 8.250 nan 0.000 0.417 437 K N 1.058 121.609 120.400 0.252 0.000 2.154 437 K HA 0.188 4.508 4.320 0.000 0.000 0.264 437 K C -0.971 175.953 176.600 0.540 0.000 1.008 437 K CA -0.543 55.959 56.287 0.358 0.000 0.937 437 K CB 0.578 33.275 32.500 0.328 0.000 1.002 437 K HN 0.610 nan 8.250 nan 0.000 0.469 438 Y N -0.195 120.247 120.300 0.237 0.000 2.446 438 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 438 Y C -0.532 175.237 175.900 -0.218 0.000 1.055 438 Y CA -0.546 57.472 58.100 -0.137 0.000 1.101 438 Y CB 2.009 40.182 38.460 -0.479 0.000 1.221 438 Y HN 0.591 nan 8.280 nan 0.000 0.460 439 S N 3.599 118.379 115.700 -1.534 0.000 2.538 439 S HA 0.337 4.807 4.470 0.000 0.000 0.288 439 S C -0.127 173.649 174.600 -1.375 0.000 1.108 439 S CA -0.594 56.763 58.200 -1.404 0.000 0.971 439 S CB 0.634 62.679 63.200 -1.926 0.000 1.041 439 S HN 0.947 nan 8.310 nan 0.000 0.483 440 H N 2.519 121.062 119.070 -0.877 0.000 2.547 440 H HA 0.059 4.615 4.556 0.000 0.000 0.272 440 H C 1.897 176.930 175.328 -0.492 0.000 0.989 440 H CA 0.577 56.314 56.048 -0.518 0.000 1.214 440 H CB 0.492 30.102 29.762 -0.254 0.000 1.389 440 H HN 0.492 nan 8.280 nan 0.000 0.577 441 R N 0.312 120.476 120.500 -0.559 0.000 2.074 441 R HA -0.028 4.312 4.340 0.000 0.000 0.218 441 R C 0.861 176.725 176.300 -0.727 0.000 1.137 441 R CA 0.966 56.638 56.100 -0.714 0.000 0.998 441 R CB 0.017 29.703 30.300 -1.024 0.000 0.895 441 R HN 0.160 nan 8.270 nan 0.000 0.442 442 Y N -0.069 119.932 120.300 -0.497 0.000 2.458 442 Y HA 0.388 4.938 4.550 -0.000 0.000 0.256 442 Y C 1.225 176.954 175.900 -0.285 0.000 1.159 442 Y CA 0.026 57.945 58.100 -0.302 0.000 1.261 442 Y CB 0.839 39.206 38.460 -0.155 0.000 1.119 442 Y HN 0.406 nan 8.280 nan 0.000 0.524 443 G N 1.009 109.551 108.800 -0.429 0.000 2.550 443 G HA2 -0.365 3.595 3.960 0.000 0.000 0.277 443 G HA3 -0.365 3.595 3.960 0.000 0.000 0.277 443 G C 0.377 175.064 174.900 -0.354 0.000 1.190 443 G CA 0.512 45.393 45.100 -0.366 0.000 0.971 443 G HN 0.269 nan 8.290 nan 0.000 0.559 444 F N 3.121 123.189 119.950 0.197 0.000 2.765 444 F HA 0.479 5.006 4.527 0.000 0.000 0.302 444 F C 1.752 177.730 175.800 0.295 0.000 1.111 444 F CA 1.672 59.849 58.000 0.295 0.000 1.359 444 F CB 0.560 39.670 39.000 0.184 0.000 1.097 444 F HN 1.323 nan 8.300 nan 0.000 0.577 445 G N 0.458 109.498 108.800 0.400 0.000 2.346 445 G HA2 0.051 4.011 3.960 0.000 0.000 0.294 445 G HA3 0.051 4.011 3.960 0.000 0.000 0.294 445 G C -1.391 173.614 174.900 0.176 0.000 1.294 445 G CA -1.114 44.170 45.100 0.306 0.000 0.962 445 G HN 0.150 nan 8.290 nan 0.000 0.508 446 K N -0.493 119.959 120.400 0.086 0.000 2.098 446 K HA 0.755 5.075 4.320 0.000 0.000 0.261 446 K C 0.067 176.682 176.600 0.026 0.000 0.987 446 K CA -0.870 55.426 56.287 0.015 0.000 0.916 446 K CB 1.833 34.292 32.500 -0.069 0.000 1.039 446 K HN 0.449 nan 8.250 nan 0.000 0.455 447 I N 1.962 122.534 120.570 0.003 0.000 2.496 447 I HA -0.022 4.148 4.170 0.000 0.000 0.285 447 I C -0.036 176.104 176.117 0.038 0.000 1.080 447 I CA 0.076 61.384 61.300 0.013 0.000 1.404 447 I CB 0.537 38.521 38.000 -0.028 0.000 1.403 447 I HN 0.708 nan 8.210 nan 0.000 0.539 448 D N 6.325 126.748 120.400 0.039 0.000 2.446 448 D HA 0.343 4.983 4.640 0.000 0.000 0.251 448 D C 0.725 177.047 176.300 0.037 0.000 1.137 448 D CA -0.348 53.684 54.000 0.054 0.000 0.890 448 D CB 1.684 42.520 40.800 0.061 0.000 1.071 448 D HN 0.631 nan 8.370 nan 0.000 0.528 449 A N 4.285 127.114 122.820 0.015 0.000 1.870 449 A HA -0.302 4.018 4.320 0.000 0.000 0.219 449 A C 2.062 179.649 177.584 0.005 0.000 1.224 449 A CA 1.818 53.847 52.037 -0.014 0.000 0.650 449 A CB -1.033 17.928 19.000 -0.065 0.000 0.836 449 A HN 0.844 nan 8.150 nan 0.000 0.454 450 H N -0.071 118.963 119.070 -0.059 0.000 2.319 450 H HA -0.149 4.407 4.556 0.000 0.000 0.297 450 H C 2.109 177.429 175.328 -0.013 0.000 1.097 450 H CA 2.300 58.325 56.048 -0.039 0.000 1.285 450 H CB -0.187 29.550 29.762 -0.042 0.000 1.368 450 H HN 0.564 nan 8.280 nan 0.000 0.495 451 K N -0.091 120.388 120.400 0.133 0.000 2.148 451 K HA -0.112 4.208 4.320 0.000 0.000 0.204 451 K C 2.386 178.979 176.600 -0.012 0.000 1.050 451 K CA 0.952 57.288 56.287 0.081 0.000 0.942 451 K CB -0.069 32.484 32.500 0.087 0.000 0.724 451 K HN 0.160 nan 8.250 nan 0.000 0.446 452 L N 0.870 122.081 121.223 -0.019 0.000 2.027 452 L HA -0.112 4.228 4.340 0.000 0.000 0.206 452 L C 1.748 178.582 176.870 -0.061 0.000 1.074 452 L CA 1.573 56.392 54.840 -0.035 0.000 0.745 452 L CB -0.367 41.691 42.059 -0.000 0.000 0.898 452 L HN 0.101 nan 8.230 nan 0.000 0.433 453 I N -0.097 120.424 120.570 -0.082 0.000 2.315 453 I HA -0.178 3.992 4.170 0.000 0.000 0.248 453 I C 2.505 178.555 176.117 -0.112 0.000 1.117 453 I CA 1.005 62.250 61.300 -0.092 0.000 1.404 453 I CB -0.755 37.178 38.000 -0.111 0.000 1.071 453 I HN 0.305 nan 8.210 nan 0.000 0.419 454 E N 0.428 120.522 120.200 -0.178 0.000 2.038 454 E HA -0.250 4.100 4.350 0.000 0.000 0.195 454 E C 2.239 178.820 176.600 -0.032 0.000 1.000 454 E CA 1.884 58.204 56.400 -0.133 0.000 0.803 454 E CB -0.428 29.191 29.700 -0.136 0.000 0.750 454 E HN 0.611 nan 8.360 nan 0.000 0.448 455 M N -0.032 119.558 119.600 -0.016 0.000 2.630 455 M HA 0.002 4.482 4.480 0.000 0.000 0.254 455 M C 1.830 178.173 176.300 0.073 0.000 1.092 455 M CA 1.501 56.824 55.300 0.038 0.000 1.087 455 M CB -0.012 32.606 32.600 0.029 0.000 1.453 455 M HN -0.062 nan 8.290 nan 0.000 0.509 456 S N 0.601 116.312 115.700 0.018 0.000 2.436 456 S HA 0.012 4.482 4.470 0.000 0.000 0.228 456 S C 1.750 176.421 174.600 0.119 0.000 1.014 456 S CA 0.526 58.759 58.200 0.054 0.000 0.950 456 S CB -0.386 62.807 63.200 -0.011 0.000 0.784 456 S HN 0.635 nan 8.310 nan 0.000 0.504 457 K N 1.304 121.745 120.400 0.068 0.000 2.218 457 K HA -0.077 4.243 4.320 0.000 0.000 0.205 457 K C 1.520 178.168 176.600 0.081 0.000 1.046 457 K CA 1.656 57.979 56.287 0.061 0.000 0.933 457 K CB -0.352 32.166 32.500 0.031 0.000 0.728 457 K HN 0.739 nan 8.250 nan 0.000 0.454 458 T N -3.335 111.286 114.554 0.112 0.000 3.252 458 T HA 0.057 4.407 4.350 0.000 0.000 0.286 458 T C -0.426 174.353 174.700 0.130 0.000 1.013 458 T CA -0.815 61.340 62.100 0.092 0.000 0.914 458 T CB -0.132 68.776 68.868 0.068 0.000 1.131 458 T HN 0.230 nan 8.240 nan 0.000 0.529 459 W N 2.440 123.727 121.300 -0.022 0.000 2.287 459 W HA 0.418 5.078 4.660 0.000 0.000 0.313 459 W C -1.063 175.429 176.519 -0.044 0.000 1.267 459 W CA -0.418 56.908 57.345 -0.033 0.000 1.201 459 W CB 0.674 30.116 29.460 -0.030 0.000 1.196 459 W HN 0.283 nan 8.180 nan 0.000 0.536 460 E N 4.679 124.387 120.200 -0.820 0.000 2.081 460 E HA 0.037 4.387 4.350 0.000 0.000 0.281 460 E C -0.159 175.902 176.600 -0.899 0.000 0.986 460 E CA -0.623 55.382 56.400 -0.659 0.000 0.796 460 E CB 0.678 30.079 29.700 -0.498 0.000 1.085 460 E HN 0.338 nan 8.360 nan 0.000 0.398 461 N N 1.376 119.835 118.700 -0.402 0.000 2.232 461 N HA -0.097 4.643 4.740 0.000 0.000 0.251 461 N C -0.394 174.948 175.510 -0.280 0.000 1.242 461 N CA 0.156 53.097 53.050 -0.182 0.000 0.837 461 N CB 0.540 39.002 38.487 -0.041 0.000 1.079 461 N HN 0.231 nan 8.380 nan 0.000 0.461 462 V N 2.617 122.398 119.914 -0.221 0.000 3.133 462 V HA 0.145 4.265 4.120 0.000 0.000 0.305 462 V C 0.574 176.565 176.094 -0.172 0.000 1.084 462 V CA -0.664 61.465 62.300 -0.284 0.000 1.089 462 V CB 0.676 32.251 31.823 -0.413 0.000 1.073 462 V HN 0.647 nan 8.190 nan 0.000 0.477 463 N N 2.327 120.931 118.700 -0.161 0.000 2.235 463 N HA 0.277 5.017 4.740 0.000 0.000 0.231 463 N C 0.003 175.467 175.510 -0.076 0.000 1.330 463 N CA 0.486 53.469 53.050 -0.112 0.000 0.898 463 N CB 0.078 38.494 38.487 -0.119 0.000 1.151 463 N HN 0.976 nan 8.380 nan 0.000 0.472 464 A N -0.132 122.658 122.820 -0.049 0.000 2.445 464 A HA 0.059 4.379 4.320 0.000 0.000 0.242 464 A C 0.551 178.135 177.584 -0.001 0.000 1.075 464 A CA -0.262 51.774 52.037 -0.003 0.000 0.777 464 A CB -0.073 18.931 19.000 0.007 0.000 1.013 464 A HN 0.621 nan 8.150 nan 0.000 0.493 465 Q N 0.703 120.558 119.800 0.091 0.000 2.392 465 Q HA 0.366 4.706 4.340 0.000 0.000 0.262 465 Q C -0.420 175.642 176.000 0.104 0.000 1.003 465 Q CA 0.615 56.518 55.803 0.167 0.000 0.888 465 Q CB 0.411 29.380 28.738 0.385 0.000 1.260 465 Q HN 0.798 nan 8.270 nan 0.000 0.435 466 T N 2.017 116.619 114.554 0.079 0.000 2.654 466 T HA 0.740 5.090 4.350 0.000 0.000 0.289 466 T C -1.617 173.201 174.700 0.197 0.000 1.062 466 T CA -0.637 61.325 62.100 -0.231 0.000 1.041 466 T CB 0.638 69.349 68.868 -0.262 0.000 1.417 466 T HN 0.808 nan 8.240 nan 0.000 0.510 467 W N -0.343 121.030 121.300 0.122 0.000 3.275 467 W HA 0.744 5.404 4.660 0.000 0.000 0.306 467 W C -2.454 173.976 176.519 -0.149 0.000 1.259 467 W CA -1.388 55.910 57.345 -0.080 0.000 1.194 467 W CB 0.519 29.662 29.460 -0.528 0.000 1.375 467 W HN 0.575 nan 8.180 nan 0.000 0.564 468 F N 3.900 123.705 119.950 -0.240 0.000 2.513 468 F HA 0.545 5.072 4.527 0.000 0.000 0.358 468 F C -1.102 174.618 175.800 -0.134 0.000 1.118 468 F CA -1.740 56.068 58.000 -0.319 0.000 1.037 468 F CB 0.534 39.165 39.000 -0.616 0.000 1.276 468 F HN 0.449 nan 8.300 nan 0.000 0.446 469 Y N 5.896 125.882 120.300 -0.524 0.000 2.335 469 Y HA 0.382 4.932 4.550 0.000 0.000 0.331 469 Y C -0.190 175.239 175.900 -0.784 0.000 1.094 469 Y CA -1.087 56.692 58.100 -0.535 0.000 1.253 469 Y CB 1.100 39.376 38.460 -0.306 0.000 1.203 469 Y HN 0.314 nan 8.280 nan 0.000 0.508 470 L N 6.018 126.943 121.223 -0.498 0.000 2.344 470 L HA 0.416 4.756 4.340 0.000 0.000 0.272 470 L C -2.063 174.571 176.870 -0.395 0.000 1.035 470 L CA -2.028 52.501 54.840 -0.519 0.000 0.807 470 L CB 0.692 42.464 42.059 -0.478 0.000 1.237 470 L HN 0.440 nan 8.230 nan 0.000 0.442 471 P HA 0.029 nan 4.420 nan 0.000 0.268 471 P C -0.612 176.470 177.300 -0.363 0.000 1.205 471 P CA -0.317 62.618 63.100 -0.274 0.000 0.771 471 P CB 0.323 31.905 31.700 -0.196 0.000 0.858 472 T N 3.193 117.544 114.554 -0.338 0.000 2.902 472 T HA 0.115 4.465 4.350 0.000 0.000 0.301 472 T C 0.226 174.599 174.700 -0.546 0.000 1.012 472 T CA 0.382 62.197 62.100 -0.475 0.000 1.151 472 T CB -0.183 68.397 68.868 -0.480 0.000 0.946 472 T HN 0.226 nan 8.240 nan 0.000 0.542 473 L N 5.145 126.007 121.223 -0.602 0.000 2.280 473 L HA 0.387 4.727 4.340 0.000 0.000 0.287 473 L C -1.095 175.532 176.870 -0.406 0.000 1.023 473 L CA -0.659 53.923 54.840 -0.430 0.000 0.819 473 L CB 0.559 42.354 42.059 -0.440 0.000 1.212 473 L HN 0.605 nan 8.230 nan 0.000 0.420 474 Y N 5.153 125.400 120.300 -0.087 0.000 2.632 474 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 474 Y C 1.348 177.197 175.900 -0.086 0.000 1.237 474 Y CA -0.270 57.788 58.100 -0.070 0.000 1.595 474 Y CB 0.358 38.790 38.460 -0.047 0.000 1.508 474 Y HN 0.456 nan 8.280 nan 0.000 0.480 475 V N 0.447 120.296 119.914 -0.109 0.000 2.343 475 V HA -0.277 3.843 4.120 0.000 0.000 0.247 475 V C 1.561 177.603 176.094 -0.086 0.000 1.051 475 V CA 1.641 63.831 62.300 -0.184 0.000 1.036 475 V CB -0.522 30.925 31.823 -0.626 0.000 0.654 475 V HN 0.880 nan 8.190 nan 0.000 0.451 476 S N 0.319 115.998 115.700 -0.037 0.000 3.378 476 S HA -0.230 4.240 4.470 0.000 0.000 0.365 476 S C 0.117 174.755 174.600 0.063 0.000 0.951 476 S CA 0.655 58.907 58.200 0.088 0.000 1.274 476 S CB -0.855 62.415 63.200 0.117 0.000 0.915 476 S HN 0.788 nan 8.310 nan 0.000 0.513 477 Q N 0.425 120.250 119.800 0.042 0.000 2.416 477 Q HA 0.786 5.126 4.340 0.000 0.000 0.279 477 Q C -0.577 175.480 176.000 0.095 0.000 1.101 477 Q CA -0.728 55.121 55.803 0.075 0.000 0.830 477 Q CB 2.263 31.055 28.738 0.090 0.000 1.402 477 Q HN 0.377 nan 8.270 nan 0.000 0.445 478 S N -0.110 115.640 115.700 0.084 0.000 2.556 478 S HA 0.737 5.207 4.470 0.000 0.000 0.271 478 S C -1.517 173.121 174.600 0.064 0.000 1.135 478 S CA -0.331 57.913 58.200 0.073 0.000 0.858 478 S CB 2.233 65.472 63.200 0.065 0.000 1.114 478 S HN 0.585 nan 8.310 nan 0.000 0.468 479 T N 1.483 116.071 114.554 0.057 0.000 2.885 479 T HA 0.499 4.849 4.350 0.000 0.000 0.322 479 T C -1.279 173.447 174.700 0.045 0.000 1.387 479 T CA -0.456 61.672 62.100 0.046 0.000 1.041 479 T CB 1.146 70.038 68.868 0.041 0.000 1.287 479 T HN 0.821 nan 8.240 nan 0.000 0.491 480 N N 1.030 119.752 118.700 0.037 0.000 2.167 480 N HA 0.172 4.913 4.740 0.000 0.000 0.234 480 N C -0.611 174.910 175.510 0.018 0.000 1.312 480 N CA -0.379 52.695 53.050 0.040 0.000 0.861 480 N CB 0.893 39.407 38.487 0.045 0.000 1.217 480 N HN 0.373 nan 8.380 nan 0.000 0.504 481 S N 0.149 115.856 115.700 0.011 0.000 2.473 481 S HA 0.341 4.811 4.470 0.000 0.000 0.307 481 S C 1.140 175.733 174.600 -0.011 0.000 1.094 481 S CA -0.121 58.077 58.200 -0.004 0.000 1.070 481 S CB 1.126 64.327 63.200 0.001 0.000 1.019 481 S HN 0.262 nan 8.310 nan 0.000 0.480 482 T N 1.417 115.955 114.554 -0.026 0.000 3.072 482 T HA 0.093 4.443 4.350 0.000 0.000 0.266 482 T C 0.957 175.642 174.700 -0.024 0.000 1.127 482 T CA 0.849 62.931 62.100 -0.031 0.000 1.107 482 T CB -0.315 68.527 68.868 -0.045 0.000 0.910 482 T HN 0.754 nan 8.240 nan 0.000 0.513 483 E N 0.638 120.827 120.200 -0.017 0.000 2.385 483 E HA 0.118 4.468 4.350 0.000 0.000 0.194 483 E C 0.477 177.072 176.600 -0.008 0.000 1.013 483 E CA 0.144 56.536 56.400 -0.013 0.000 0.866 483 E CB 0.302 29.996 29.700 -0.011 0.000 0.832 483 E HN 0.697 nan 8.360 nan 0.000 0.500 484 E N 0.561 120.759 120.200 -0.004 0.000 2.283 484 E HA 0.240 4.590 4.350 0.000 0.000 0.271 484 E C -0.780 175.819 176.600 -0.001 0.000 1.031 484 E CA 0.006 56.409 56.400 0.004 0.000 0.868 484 E CB 1.686 31.394 29.700 0.014 0.000 1.094 484 E HN -0.188 nan 8.360 nan 0.000 0.401 485 T N 2.219 116.776 114.554 0.004 0.000 3.066 485 T HA 0.248 4.598 4.350 0.000 0.000 0.318 485 T C -0.538 174.173 174.700 0.017 0.000 0.979 485 T CA -0.647 61.450 62.100 -0.006 0.000 1.025 485 T CB 0.258 69.114 68.868 -0.019 0.000 1.002 485 T HN 0.246 nan 8.240 nan 0.000 0.453 486 L N 4.684 125.928 121.223 0.035 0.000 2.407 486 L HA 0.409 4.749 4.340 0.000 0.000 0.282 486 L C 0.828 177.764 176.870 0.110 0.000 1.110 486 L CA -0.235 54.674 54.840 0.116 0.000 0.863 486 L CB -0.188 42.005 42.059 0.224 0.000 1.207 486 L HN 0.673 nan 8.230 nan 0.000 0.454 487 E N 2.546 122.806 120.200 0.099 0.000 2.277 487 E HA 0.698 5.048 4.350 0.000 0.000 0.266 487 E C -1.165 175.502 176.600 0.111 0.000 0.901 487 E CA -0.877 55.560 56.400 0.061 0.000 0.782 487 E CB 2.390 32.097 29.700 0.010 0.000 1.228 487 E HN 0.310 nan 8.360 nan 0.000 0.424 488 S N 1.509 117.257 115.700 0.081 0.000 2.540 488 S HA 0.499 4.969 4.470 0.000 0.000 0.275 488 S C -1.337 173.408 174.600 0.242 0.000 1.123 488 S CA -0.604 57.719 58.200 0.205 0.000 0.907 488 S CB 1.574 65.010 63.200 0.393 0.000 1.081 488 S HN 0.427 nan 8.310 nan 0.000 0.476 489 V N 4.907 125.019 119.914 0.329 0.000 2.715 489 V HA 0.696 4.816 4.120 0.000 0.000 0.310 489 V C -0.457 175.867 176.094 0.384 0.000 1.054 489 V CA -0.761 61.745 62.300 0.345 0.000 0.928 489 V CB 1.754 33.692 31.823 0.192 0.000 1.007 489 V HN 0.871 nan 8.190 nan 0.000 0.437 490 I N 2.181 122.989 120.570 0.397 0.000 2.534 490 I HA 0.456 4.626 4.170 0.000 0.000 0.286 490 I C -0.243 176.022 176.117 0.247 0.000 1.094 490 I CA 0.166 61.603 61.300 0.228 0.000 1.055 490 I CB 1.967 40.008 38.000 0.068 0.000 1.225 490 I HN 0.689 nan 8.210 nan 0.000 0.435 491 T N 7.768 122.424 114.554 0.170 0.000 2.882 491 T HA 0.570 4.920 4.350 0.000 0.000 0.287 491 T C -0.163 174.639 174.700 0.169 0.000 0.992 491 T CA -0.170 62.035 62.100 0.175 0.000 1.076 491 T CB 1.006 69.943 68.868 0.114 0.000 0.961 491 T HN 0.317 nan 8.240 nan 0.000 0.490 492 I N 2.646 123.338 120.570 0.203 0.000 2.436 492 I HA 0.324 4.494 4.170 0.000 0.000 0.289 492 I C 0.539 176.708 176.117 0.087 0.000 1.010 492 I CA -0.816 60.579 61.300 0.158 0.000 1.098 492 I CB 1.981 40.094 38.000 0.190 0.000 1.266 492 I HN 0.670 nan 8.210 nan 0.000 0.434 493 S N 3.536 119.255 115.700 0.033 0.000 2.632 493 S HA 0.240 4.710 4.470 0.000 0.000 0.271 493 S C 0.856 175.431 174.600 -0.043 0.000 1.260 493 S CA -0.464 57.740 58.200 0.006 0.000 1.010 493 S CB 1.975 65.178 63.200 0.005 0.000 0.965 493 S HN 0.795 nan 8.310 nan 0.000 0.534 494 E N 1.253 121.438 120.200 -0.025 0.000 2.072 494 E HA -0.147 4.203 4.350 0.000 0.000 0.191 494 E C 1.396 177.956 176.600 -0.066 0.000 0.985 494 E CA 0.856 57.233 56.400 -0.037 0.000 0.801 494 E CB -0.086 29.608 29.700 -0.011 0.000 0.750 494 E HN 0.558 nan 8.360 nan 0.000 0.452 495 K N 0.539 120.910 120.400 -0.048 0.000 2.074 495 K HA -0.138 4.182 4.320 0.000 0.000 0.209 495 K C 2.335 178.889 176.600 -0.077 0.000 1.048 495 K CA 1.250 57.508 56.287 -0.048 0.000 0.926 495 K CB -0.807 31.677 32.500 -0.025 0.000 0.713 495 K HN 0.060 nan 8.250 nan 0.000 0.444 496 S N 0.827 116.466 115.700 -0.100 0.000 2.368 496 S HA -0.054 4.416 4.470 0.000 0.000 0.225 496 S C 2.014 176.411 174.600 -0.339 0.000 1.030 496 S CA 0.864 58.979 58.200 -0.141 0.000 0.999 496 S CB -0.087 63.059 63.200 -0.091 0.000 0.844 496 S HN 0.207 nan 8.310 nan 0.000 0.459 497 L N 0.561 121.525 121.223 -0.432 0.000 2.072 497 L HA -0.064 4.276 4.340 0.000 0.000 0.205 497 L C 2.800 179.566 176.870 -0.174 0.000 1.079 497 L CA 1.181 55.743 54.840 -0.462 0.000 0.752 497 L CB -0.485 41.388 42.059 -0.311 0.000 0.906 497 L HN 0.351 nan 8.230 nan 0.000 0.436 498 Q N -0.027 119.706 119.800 -0.112 0.000 2.124 498 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 498 Q C 1.550 177.514 176.000 -0.061 0.000 0.977 498 Q CA 1.788 57.553 55.803 -0.063 0.000 0.850 498 Q CB 0.030 28.739 28.738 -0.049 0.000 0.901 498 Q HN 0.434 nan 8.270 nan 0.000 0.429 499 D N -0.613 119.746 120.400 -0.069 0.000 2.312 499 D HA -0.051 4.589 4.640 0.000 0.000 0.211 499 D C 0.820 177.096 176.300 -0.040 0.000 0.964 499 D CA 0.929 54.902 54.000 -0.046 0.000 0.877 499 D CB 0.159 40.941 40.800 -0.030 0.000 0.924 499 D HN 0.260 nan 8.370 nan 0.000 0.515 500 A N 0.235 123.022 122.820 -0.055 0.000 2.345 500 A HA 0.169 4.489 4.320 0.000 0.000 0.225 500 A C 0.861 178.423 177.584 -0.037 0.000 1.243 500 A CA 0.018 52.041 52.037 -0.024 0.000 0.875 500 A CB -0.268 18.756 19.000 0.039 0.000 0.929 500 A HN 0.142 nan 8.150 nan 0.000 0.502 501 N N -1.972 116.701 118.700 -0.044 0.000 2.747 501 N HA -0.226 4.514 4.740 0.000 0.000 0.249 501 N C -0.654 174.830 175.510 -0.045 0.000 1.107 501 N CA 0.690 53.703 53.050 -0.061 0.000 0.707 501 N CB -2.288 36.142 38.487 -0.096 0.000 1.054 501 N HN 0.455 nan 8.380 nan 0.000 0.555 502 F N 0.922 120.777 119.950 -0.160 0.000 2.334 502 F HA 0.367 4.894 4.527 0.000 0.000 0.367 502 F C 1.327 177.059 175.800 -0.113 0.000 1.115 502 F CA -0.604 57.309 58.000 -0.145 0.000 1.116 502 F CB 0.791 39.680 39.000 -0.185 0.000 1.230 502 F HN 0.073 nan 8.300 nan 0.000 0.484 503 K N 5.465 125.624 120.400 -0.403 0.000 1.991 503 K HA 0.084 4.404 4.320 0.000 0.000 0.208 503 K C 0.022 176.493 176.600 -0.215 0.000 1.038 503 K CA 0.833 56.975 56.287 -0.241 0.000 0.943 503 K CB 0.307 32.673 32.500 -0.222 0.000 0.736 503 K HN 0.759 nan 8.250 nan 0.000 0.440 504 R N -0.348 119.895 120.500 -0.428 0.000 2.764 504 R HA 0.407 4.747 4.340 0.000 0.000 0.270 504 R C -0.712 175.428 176.300 -0.267 0.000 1.014 504 R CA -0.870 55.131 56.100 -0.166 0.000 0.904 504 R CB 0.783 31.066 30.300 -0.028 0.000 1.236 504 R HN -0.038 nan 8.270 nan 0.000 0.466 505 I N 1.056 121.706 120.570 0.132 0.000 2.662 505 I HA 0.147 4.317 4.170 0.000 0.000 0.291 505 I C 0.643 176.584 176.117 -0.293 0.000 1.046 505 I CA 0.009 61.411 61.300 0.170 0.000 1.361 505 I CB 1.236 39.424 38.000 0.314 0.000 1.429 505 I HN 0.795 nan 8.210 nan 0.000 0.558 506 E N 2.075 121.966 120.200 -0.516 0.000 3.161 506 E HA 0.219 4.569 4.350 0.000 0.000 0.197 506 E C -0.322 175.689 176.600 -0.981 0.000 1.204 506 E CA -0.426 54.973 56.400 -1.670 0.000 1.180 506 E CB 0.425 29.109 29.700 -1.692 0.000 2.346 506 E HN 0.501 nan 8.360 nan 0.000 0.537 507 H N 0.602 119.477 119.070 -0.325 0.000 2.472 507 H HA 0.472 5.028 4.556 0.000 0.000 0.335 507 H C -0.714 174.732 175.328 0.196 0.000 1.136 507 H CA -0.309 55.744 56.048 0.009 0.000 1.264 507 H CB 1.936 31.661 29.762 -0.062 0.000 1.486 507 H HN -0.039 nan 8.280 nan 0.000 0.517 508 V N 2.004 122.115 119.914 0.328 0.000 2.656 508 V HA 0.247 4.367 4.120 0.000 0.000 0.307 508 V C 0.186 176.413 176.094 0.221 0.000 1.051 508 V CA -0.487 61.966 62.300 0.255 0.000 0.893 508 V CB 2.299 34.249 31.823 0.211 0.000 0.999 508 V HN 0.790 nan 8.190 nan 0.000 0.426 509 T N 3.505 118.172 114.554 0.189 0.000 2.876 509 T HA 0.707 5.057 4.350 0.000 0.000 0.289 509 T C -1.245 173.505 174.700 0.083 0.000 1.014 509 T CA -0.318 61.853 62.100 0.118 0.000 0.986 509 T CB 1.711 70.665 68.868 0.143 0.000 1.021 509 T HN 0.369 nan 8.240 nan 0.000 0.458 510 V N 3.752 123.726 119.914 0.100 0.000 2.488 510 V HA 0.391 4.511 4.120 0.000 0.000 0.293 510 V C -0.132 176.048 176.094 0.144 0.000 1.027 510 V CA -0.764 61.645 62.300 0.183 0.000 0.862 510 V CB 1.984 33.968 31.823 0.269 0.000 1.008 510 V HN 0.980 nan 8.190 nan 0.000 0.428 511 T N 5.192 119.795 114.554 0.083 0.000 2.744 511 T HA 0.594 4.944 4.350 0.000 0.000 0.291 511 T C -0.049 174.752 174.700 0.168 0.000 0.957 511 T CA -0.274 61.838 62.100 0.020 0.000 1.002 511 T CB 1.345 70.162 68.868 -0.085 0.000 0.919 511 T HN 0.684 nan 8.240 nan 0.000 0.468 512 V N 0.300 120.334 119.914 0.201 0.000 3.103 512 V HA 0.838 4.958 4.120 0.000 0.000 0.318 512 V C -0.993 175.281 176.094 0.299 0.000 1.114 512 V CA -1.067 61.422 62.300 0.315 0.000 1.020 512 V CB 2.349 34.362 31.823 0.317 0.000 1.085 512 V HN 0.668 nan 8.190 nan 0.000 0.446 513 D N 1.489 122.112 120.400 0.371 0.000 2.358 513 D HA 0.515 5.155 4.640 0.000 0.000 0.253 513 D C -1.122 175.440 176.300 0.437 0.000 1.288 513 D CA -0.119 54.104 54.000 0.371 0.000 0.950 513 D CB 0.786 41.780 40.800 0.323 0.000 1.197 513 D HN 0.693 nan 8.370 nan 0.000 0.550 514 I N 2.253 123.057 120.570 0.390 0.000 2.478 514 I HA 0.272 4.442 4.170 0.000 0.000 0.287 514 I C -0.156 176.100 176.117 0.232 0.000 1.042 514 I CA -0.847 60.621 61.300 0.280 0.000 1.067 514 I CB 2.071 40.253 38.000 0.304 0.000 1.233 514 I HN 0.042 nan 8.210 nan 0.000 0.431 515 D N 4.380 124.832 120.400 0.087 0.000 2.255 515 D HA 0.443 5.083 4.640 0.000 0.000 0.249 515 D C -0.182 176.162 176.300 0.073 0.000 1.078 515 D CA 0.287 54.358 54.000 0.117 0.000 0.896 515 D CB 2.182 43.092 40.800 0.185 0.000 1.194 515 D HN 0.606 nan 8.370 nan 0.000 0.429 516 T N -1.492 113.086 114.554 0.040 0.000 2.971 516 T HA 0.303 4.653 4.350 0.000 0.000 0.304 516 T C 0.634 175.320 174.700 -0.024 0.000 1.038 516 T CA -0.775 61.337 62.100 0.020 0.000 1.007 516 T CB 1.848 70.726 68.868 0.018 0.000 1.055 516 T HN 0.201 nan 8.240 nan 0.000 0.451 517 E N 1.687 121.872 120.200 -0.025 0.000 2.107 517 E HA 0.063 4.413 4.350 0.000 0.000 0.191 517 E C 0.302 176.821 176.600 -0.135 0.000 0.982 517 E CA 0.749 57.109 56.400 -0.067 0.000 0.809 517 E CB 0.150 29.816 29.700 -0.058 0.000 0.756 517 E HN 0.519 nan 8.360 nan 0.000 0.459 518 I N 1.042 121.517 120.570 -0.158 0.000 2.542 518 I HA 0.163 4.333 4.170 0.000 0.000 0.278 518 I C 0.840 176.906 176.117 -0.085 0.000 1.069 518 I CA -0.214 60.966 61.300 -0.201 0.000 1.100 518 I CB 1.255 38.977 38.000 -0.464 0.000 1.204 518 I HN -0.023 nan 8.210 nan 0.000 0.470 519 R N 3.974 124.412 120.500 -0.103 0.000 2.103 519 R HA -0.151 4.189 4.340 0.000 0.000 0.242 519 R C 1.993 178.307 176.300 0.024 0.000 1.142 519 R CA 2.147 58.193 56.100 -0.089 0.000 0.960 519 R CB -0.003 30.130 30.300 -0.278 0.000 0.858 519 R HN 0.789 nan 8.270 nan 0.000 0.439 520 G N -0.811 107.979 108.800 -0.017 0.000 2.499 520 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 520 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 520 G C 1.122 176.060 174.900 0.064 0.000 1.109 520 G CA 1.339 46.444 45.100 0.008 0.000 0.749 520 G HN 0.550 nan 8.290 nan 0.000 0.568 521 T N -1.905 112.712 114.554 0.105 0.000 3.244 521 T HA 0.336 4.686 4.350 0.000 0.000 0.254 521 T C 0.354 175.124 174.700 0.116 0.000 1.024 521 T CA -0.173 62.002 62.100 0.125 0.000 0.920 521 T CB 0.326 69.335 68.868 0.234 0.000 1.042 521 T HN -0.022 nan 8.240 nan 0.000 0.572 522 T N 3.199 117.844 114.554 0.152 0.000 2.779 522 T HA 0.574 4.924 4.350 0.000 0.000 0.280 522 T C 0.084 174.850 174.700 0.111 0.000 0.987 522 T CA -0.683 61.510 62.100 0.155 0.000 0.966 522 T CB 1.541 70.584 68.868 0.292 0.000 0.933 522 T HN 0.521 nan 8.240 nan 0.000 0.442 523 T N -0.275 114.273 114.554 -0.009 0.000 2.918 523 T HA 0.786 5.136 4.350 0.000 0.000 0.286 523 T C -0.633 173.931 174.700 -0.227 0.000 1.026 523 T CA -0.789 61.256 62.100 -0.092 0.000 1.031 523 T CB 1.373 70.189 68.868 -0.087 0.000 1.046 523 T HN 0.321 nan 8.240 nan 0.000 0.479 524 V N 2.331 122.040 119.914 -0.341 0.000 2.569 524 V HA 0.498 4.618 4.120 0.000 0.000 0.301 524 V C -1.196 174.662 176.094 -0.394 0.000 1.044 524 V CA -0.825 61.198 62.300 -0.462 0.000 0.874 524 V CB 1.821 33.220 31.823 -0.707 0.000 1.002 524 V HN 0.992 nan 8.190 nan 0.000 0.424 525 D N 3.752 123.972 120.400 -0.301 0.000 2.481 525 D HA 0.536 5.176 4.640 0.000 0.000 0.244 525 D C -0.977 175.228 176.300 -0.159 0.000 1.057 525 D CA -0.352 53.531 54.000 -0.195 0.000 0.848 525 D CB 3.229 43.946 40.800 -0.140 0.000 1.388 525 D HN 0.328 nan 8.370 nan 0.000 0.475 526 L N 2.637 123.837 121.223 -0.040 0.000 2.333 526 L HA 0.533 4.873 4.340 0.000 0.000 0.280 526 L C -0.996 175.950 176.870 0.127 0.000 1.004 526 L CA -0.622 54.249 54.840 0.052 0.000 0.820 526 L CB 1.200 43.362 42.059 0.171 0.000 1.247 526 L HN 0.301 nan 8.230 nan 0.000 0.416 527 I N 3.755 124.368 120.570 0.072 0.000 2.418 527 I HA 0.224 4.394 4.170 0.000 0.000 0.287 527 I C 0.466 176.498 176.117 -0.142 0.000 1.008 527 I CA -0.314 60.998 61.300 0.020 0.000 1.104 527 I CB 2.178 40.166 38.000 -0.021 0.000 1.264 527 I HN 0.620 nan 8.210 nan 0.000 0.438 528 S N 6.142 121.651 115.700 -0.318 0.000 2.634 528 S HA 0.391 4.861 4.470 0.000 0.000 0.261 528 S C -1.923 172.280 174.600 -0.662 0.000 1.271 528 S CA -0.931 56.673 58.200 -0.993 0.000 0.985 528 S CB 1.038 63.675 63.200 -0.939 0.000 0.968 528 S HN 0.366 nan 8.310 nan 0.000 0.568 529 P HA 0.060 nan 4.420 nan 0.000 0.218 529 P C 1.105 178.279 177.300 -0.210 0.000 1.149 529 P CA 1.667 64.536 63.100 -0.384 0.000 0.817 529 P CB -0.201 31.306 31.700 -0.322 0.000 0.785 530 A N -1.275 121.431 122.820 -0.190 0.000 2.238 530 A HA 0.408 4.728 4.320 0.000 0.000 0.208 530 A C 1.741 179.293 177.584 -0.052 0.000 1.177 530 A CA 0.942 52.931 52.037 -0.079 0.000 0.804 530 A CB -1.221 17.762 19.000 -0.028 0.000 0.823 530 A HN 0.257 nan 8.150 nan 0.000 0.482 531 G N -0.926 107.825 108.800 -0.082 0.000 2.175 531 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 531 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 531 G C 0.205 175.108 174.900 0.004 0.000 0.982 531 G CA 0.070 45.148 45.100 -0.038 0.000 0.641 531 G HN 0.451 nan 8.290 nan 0.000 0.527 532 I N 1.581 122.169 120.570 0.030 0.000 2.668 532 I HA 0.285 4.455 4.170 0.000 0.000 0.285 532 I C 0.873 177.082 176.117 0.153 0.000 1.168 532 I CA 0.200 61.556 61.300 0.094 0.000 1.424 532 I CB 0.759 38.845 38.000 0.142 0.000 1.377 532 I HN 0.280 nan 8.210 nan 0.000 0.560 533 I N 5.652 126.289 120.570 0.112 0.000 2.493 533 I HA 0.354 4.524 4.170 0.000 0.000 0.298 533 I C -0.437 175.774 176.117 0.156 0.000 0.998 533 I CA -0.100 61.277 61.300 0.129 0.000 1.137 533 I CB 1.429 39.456 38.000 0.045 0.000 1.310 533 I HN 0.441 nan 8.210 nan 0.000 0.445 534 S N 6.070 121.894 115.700 0.206 0.000 2.552 534 S HA 0.419 4.889 4.470 0.000 0.000 0.314 534 S C -0.638 174.061 174.600 0.165 0.000 1.099 534 S CA -0.761 57.596 58.200 0.260 0.000 1.070 534 S CB 0.803 64.182 63.200 0.299 0.000 0.998 534 S HN 0.569 nan 8.310 nan 0.000 0.474 535 N N 4.313 123.140 118.700 0.211 0.000 2.663 535 N HA 0.189 4.929 4.740 0.000 0.000 0.250 535 N C 0.935 176.440 175.510 -0.009 0.000 1.129 535 N CA -0.074 52.960 53.050 -0.026 0.000 0.995 535 N CB 0.595 38.965 38.487 -0.194 0.000 1.324 535 N HN 0.539 nan 8.380 nan 0.000 0.512 536 L N 0.006 121.111 121.223 -0.196 0.000 2.007 536 L HA 0.051 4.391 4.340 0.000 0.000 0.205 536 L C 1.483 177.965 176.870 -0.646 0.000 1.073 536 L CA 0.846 55.414 54.840 -0.454 0.000 0.744 536 L CB -0.369 41.202 42.059 -0.814 0.000 0.898 536 L HN 0.351 nan 8.230 nan 0.000 0.435 537 G N -0.131 108.217 108.800 -0.754 0.000 2.372 537 G HA2 0.532 4.492 3.960 0.000 0.000 0.323 537 G HA3 0.532 4.492 3.960 0.000 0.000 0.323 537 G C -0.913 173.957 174.900 -0.050 0.000 1.152 537 G CA -0.188 44.683 45.100 -0.381 0.000 0.906 537 G HN 0.015 nan 8.290 nan 0.000 0.460 538 V N 0.102 120.136 119.914 0.200 0.000 3.126 538 V HA 0.745 4.865 4.120 0.000 0.000 0.314 538 V C 0.170 176.318 176.094 0.089 0.000 1.138 538 V CA -1.170 61.183 62.300 0.089 0.000 1.034 538 V CB 1.492 33.350 31.823 0.060 0.000 1.075 538 V HN 0.545 nan 8.190 nan 0.000 0.442 539 V N 2.406 122.334 119.914 0.024 0.000 2.599 539 V HA 0.316 4.436 4.120 0.000 0.000 0.300 539 V C 0.505 176.580 176.094 -0.031 0.000 1.034 539 V CA 0.261 62.566 62.300 0.009 0.000 1.115 539 V CB 0.160 31.979 31.823 -0.007 0.000 0.934 539 V HN 0.899 nan 8.190 nan 0.000 0.485 540 R N 5.185 125.653 120.500 -0.053 0.000 2.472 540 R HA 0.273 4.613 4.340 0.000 0.000 0.294 540 R C -2.174 174.088 176.300 -0.064 0.000 1.243 540 R CA -1.586 54.451 56.100 -0.105 0.000 1.023 540 R CB 1.616 31.777 30.300 -0.232 0.000 1.157 540 R HN 0.448 nan 8.270 nan 0.000 0.530 541 P HA -0.198 nan 4.420 nan 0.000 0.217 541 P C 0.706 177.990 177.300 -0.028 0.000 1.151 541 P CA 1.409 64.495 63.100 -0.023 0.000 0.849 541 P CB 0.264 31.952 31.700 -0.019 0.000 0.787 542 R N -1.536 118.940 120.500 -0.041 0.000 2.275 542 R HA 0.031 4.371 4.340 0.000 0.000 0.199 542 R C 0.482 176.747 176.300 -0.058 0.000 0.989 542 R CA 0.202 56.277 56.100 -0.040 0.000 1.016 542 R CB -0.405 29.876 30.300 -0.033 0.000 0.918 542 R HN 0.172 nan 8.270 nan 0.000 0.473 543 D N 1.197 121.551 120.400 -0.078 0.000 2.352 543 D HA 0.026 4.666 4.640 0.000 0.000 0.245 543 D C 0.368 176.613 176.300 -0.093 0.000 1.224 543 D CA -0.136 53.804 54.000 -0.101 0.000 0.879 543 D CB 1.340 42.059 40.800 -0.135 0.000 1.057 543 D HN -0.023 nan 8.370 nan 0.000 0.491 544 V N 1.784 121.638 119.914 -0.101 0.000 2.915 544 V HA 0.315 4.435 4.120 0.000 0.000 0.364 544 V C 0.585 176.604 176.094 -0.125 0.000 1.354 544 V CA -0.792 61.442 62.300 -0.109 0.000 1.213 544 V CB -0.024 31.744 31.823 -0.092 0.000 1.268 544 V HN 0.350 nan 8.190 nan 0.000 0.557 545 S N 1.513 117.128 115.700 -0.142 0.000 2.585 545 S HA 0.374 4.844 4.470 0.000 0.000 0.273 545 S C 1.185 175.697 174.600 -0.147 0.000 1.339 545 S CA 0.479 58.588 58.200 -0.152 0.000 1.028 545 S CB 1.219 64.304 63.200 -0.192 0.000 0.906 545 S HN 1.158 nan 8.310 nan 0.000 0.528 546 S N 1.916 117.542 115.700 -0.124 0.000 2.663 546 S HA 0.320 4.790 4.470 0.000 0.000 0.243 546 S C 0.518 175.065 174.600 -0.088 0.000 1.009 546 S CA -0.539 57.601 58.200 -0.099 0.000 0.988 546 S CB -0.017 63.138 63.200 -0.075 0.000 0.896 546 S HN 0.787 nan 8.310 nan 0.000 0.502 547 E N 1.545 121.672 120.200 -0.122 0.000 2.385 547 E HA 0.320 4.670 4.350 0.000 0.000 0.194 547 E C 1.383 177.909 176.600 -0.124 0.000 1.013 547 E CA 0.135 56.472 56.400 -0.105 0.000 0.866 547 E CB -0.035 29.594 29.700 -0.119 0.000 0.832 547 E HN 0.669 nan 8.360 nan 0.000 0.500 548 G N 1.610 110.281 108.800 -0.215 0.000 2.601 548 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 548 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 548 G C -0.501 174.147 174.900 -0.421 0.000 1.289 548 G CA -0.231 44.699 45.100 -0.283 0.000 0.920 548 G HN 0.219 nan 8.290 nan 0.000 0.571 549 F N 1.087 121.070 119.950 0.055 0.000 2.293 549 F HA 0.474 5.001 4.527 -0.000 0.000 0.370 549 F C 0.699 176.575 175.800 0.126 0.000 1.090 549 F CA -0.684 57.352 58.000 0.059 0.000 1.133 549 F CB 1.700 40.762 39.000 0.103 0.000 1.360 549 F HN -0.016 nan 8.300 nan 0.000 0.489 550 K N 3.527 124.060 120.400 0.222 0.000 2.206 550 K HA 0.129 4.449 4.320 0.000 0.000 0.268 550 K C -0.217 176.501 176.600 0.197 0.000 1.111 550 K CA -0.064 56.338 56.287 0.192 0.000 0.955 550 K CB 0.104 32.674 32.500 0.116 0.000 1.406 550 K HN 0.574 nan 8.250 nan 0.000 0.427 551 D N 0.727 121.245 120.400 0.197 0.000 2.699 551 D HA -0.235 4.405 4.640 0.000 0.000 0.239 551 D C -0.349 176.017 176.300 0.110 0.000 1.136 551 D CA 0.710 54.782 54.000 0.121 0.000 0.668 551 D CB -0.818 40.020 40.800 0.062 0.000 1.060 551 D HN 0.597 nan 8.370 nan 0.000 0.429 552 W N 0.590 121.858 121.300 -0.053 0.000 2.313 552 W HA 0.344 5.004 4.660 0.000 0.000 0.328 552 W C -0.393 175.941 176.519 -0.308 0.000 1.197 552 W CA -0.044 57.184 57.345 -0.195 0.000 1.235 552 W CB 1.168 30.493 29.460 -0.226 0.000 1.158 552 W HN -0.137 nan 8.180 nan 0.000 0.578 553 T N 6.716 120.527 114.554 -1.239 0.000 2.770 553 T HA 0.359 4.709 4.350 0.000 0.000 0.283 553 T C -0.634 173.465 174.700 -1.002 0.000 0.988 553 T CA -0.240 61.347 62.100 -0.855 0.000 0.957 553 T CB 0.514 69.012 68.868 -0.617 0.000 0.930 553 T HN 0.161 nan 8.240 nan 0.000 0.443 554 F N 2.671 122.424 119.950 -0.327 0.000 2.378 554 F HA 0.655 5.182 4.527 0.000 0.000 0.325 554 F C 0.568 176.292 175.800 -0.126 0.000 1.097 554 F CA -1.010 56.895 58.000 -0.159 0.000 1.079 554 F CB 1.217 40.179 39.000 -0.063 0.000 1.240 554 F HN 0.150 nan 8.300 nan 0.000 0.519 555 M N 2.081 121.766 119.600 0.140 0.000 2.501 555 M HA 0.468 4.948 4.480 0.000 0.000 0.293 555 M C -1.493 174.886 176.300 0.132 0.000 1.192 555 M CA -0.273 55.076 55.300 0.081 0.000 0.886 555 M CB 2.113 34.694 32.600 -0.031 0.000 1.710 555 M HN 0.562 nan 8.290 nan 0.000 0.457 556 S N 1.838 117.635 115.700 0.161 0.000 2.540 556 S HA 0.666 5.136 4.470 0.000 0.000 0.275 556 S C -0.107 174.593 174.600 0.167 0.000 1.123 556 S CA -0.456 57.823 58.200 0.131 0.000 0.907 556 S CB 1.470 64.771 63.200 0.169 0.000 1.081 556 S HN 0.738 nan 8.310 nan 0.000 0.476 557 V N 2.277 122.216 119.914 0.042 0.000 3.528 557 V HA 0.539 4.659 4.120 0.000 0.000 0.294 557 V C 1.674 177.699 176.094 -0.116 0.000 1.404 557 V CA 0.733 63.130 62.300 0.161 0.000 1.065 557 V CB -0.216 31.758 31.823 0.252 0.000 0.904 557 V HN 0.840 nan 8.190 nan 0.000 0.435 558 A N 0.065 122.565 122.820 -0.532 0.000 2.067 558 A HA -0.075 4.245 4.320 0.000 0.000 0.219 558 A C 1.814 179.169 177.584 -0.382 0.000 1.158 558 A CA 1.483 53.026 52.037 -0.823 0.000 0.661 558 A CB -0.797 17.703 19.000 -0.834 0.000 0.801 558 A HN 0.750 nan 8.150 nan 0.000 0.452 559 H N -2.652 116.498 119.070 0.133 0.000 2.529 559 H HA -0.001 4.555 4.556 0.000 0.000 0.277 559 H C -0.053 175.439 175.328 0.274 0.000 1.004 559 H CA -0.524 55.669 56.048 0.241 0.000 1.167 559 H CB -0.211 29.776 29.762 0.376 0.000 1.445 559 H HN 0.629 nan 8.280 nan 0.000 0.554 560 W N 2.324 123.699 121.300 0.125 0.000 2.443 560 W HA 0.107 4.767 4.660 0.000 0.000 0.335 560 W C 0.947 177.500 176.519 0.056 0.000 1.382 560 W CA 2.468 59.833 57.345 0.033 0.000 1.305 560 W CB 0.030 29.428 29.460 -0.102 0.000 1.283 560 W HN 0.580 nan 8.180 nan 0.000 0.567 561 G N 3.376 112.312 108.800 0.227 0.000 2.232 561 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 561 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 561 G C 0.241 175.262 174.900 0.202 0.000 0.996 561 G CA 0.008 45.257 45.100 0.248 0.000 0.626 561 G HN 0.544 nan 8.290 nan 0.000 0.509 562 E N 0.565 120.906 120.200 0.234 0.000 2.392 562 E HA 0.324 4.675 4.350 0.000 0.000 0.259 562 E C 1.137 177.882 176.600 0.242 0.000 1.108 562 E CA 0.185 56.726 56.400 0.236 0.000 0.916 562 E CB 0.297 30.176 29.700 0.298 0.000 0.989 562 E HN 0.468 nan 8.360 nan 0.000 0.432 563 N N 0.796 119.622 118.700 0.210 0.000 2.336 563 N HA 0.034 4.774 4.740 0.000 0.000 0.189 563 N C 1.115 176.790 175.510 0.275 0.000 1.113 563 N CA 0.499 53.675 53.050 0.211 0.000 0.858 563 N CB 0.589 39.155 38.487 0.132 0.000 0.970 563 N HN 0.702 nan 8.380 nan 0.000 0.471 564 G N -0.655 108.362 108.800 0.362 0.000 2.196 564 G HA2 -0.308 3.652 3.960 0.000 0.000 0.268 564 G HA3 -0.308 3.652 3.960 0.000 0.000 0.268 564 G C -0.101 175.057 174.900 0.431 0.000 0.975 564 G CA 0.663 46.077 45.100 0.524 0.000 0.648 564 G HN 0.343 nan 8.290 nan 0.000 0.538 565 V N 0.893 120.938 119.914 0.220 0.000 2.508 565 V HA 0.622 4.742 4.120 0.000 0.000 0.281 565 V C 1.108 177.267 176.094 0.108 0.000 1.041 565 V CA 1.225 63.609 62.300 0.140 0.000 1.016 565 V CB 0.490 32.356 31.823 0.073 0.000 0.984 565 V HN 1.905 nan 8.190 nan 0.000 0.478 566 G N 4.760 113.633 108.800 0.122 0.000 2.316 566 G HA2 -0.027 3.933 3.960 0.000 0.000 0.349 566 G HA3 -0.027 3.933 3.960 0.000 0.000 0.349 566 G C -1.464 173.495 174.900 0.097 0.000 1.274 566 G CA -0.850 44.283 45.100 0.055 0.000 1.018 566 G HN 0.571 nan 8.290 nan 0.000 0.486 567 D N 0.112 120.518 120.400 0.011 0.000 2.264 567 D HA 0.533 5.173 4.640 0.000 0.000 0.250 567 D C -0.698 175.578 176.300 -0.039 0.000 1.113 567 D CA 0.490 54.530 54.000 0.067 0.000 0.871 567 D CB 0.676 41.503 40.800 0.045 0.000 1.167 567 D HN 0.412 nan 8.370 nan 0.000 0.447 568 W N 1.899 123.256 121.300 0.095 0.000 2.475 568 W HA 0.363 5.023 4.660 0.000 0.000 0.317 568 W C 0.457 177.066 176.519 0.150 0.000 1.046 568 W CA -0.909 56.499 57.345 0.104 0.000 1.215 568 W CB 1.327 30.866 29.460 0.132 0.000 1.335 568 W HN 0.063 nan 8.180 nan 0.000 0.471 569 K N 4.418 124.949 120.400 0.218 0.000 2.324 569 K HA 0.665 4.985 4.320 0.000 0.000 0.253 569 K C -1.376 175.186 176.600 -0.064 0.000 0.932 569 K CA -0.709 55.633 56.287 0.092 0.000 0.799 569 K CB 1.742 34.263 32.500 0.035 0.000 1.154 569 K HN 0.665 nan 8.250 nan 0.000 0.425 570 I N 3.183 123.558 120.570 -0.325 0.000 2.493 570 I HA 0.384 4.554 4.170 0.000 0.000 0.298 570 I C -1.364 174.546 176.117 -0.345 0.000 0.998 570 I CA -0.736 60.262 61.300 -0.503 0.000 1.137 570 I CB 1.206 38.504 38.000 -1.170 0.000 1.310 570 I HN 0.621 nan 8.210 nan 0.000 0.445 571 K N 6.477 126.695 120.400 -0.304 0.000 2.507 571 K HA 0.587 4.907 4.320 0.000 0.000 0.252 571 K C -1.591 174.826 176.600 -0.306 0.000 0.943 571 K CA -0.632 55.516 56.287 -0.231 0.000 0.808 571 K CB 2.538 34.949 32.500 -0.148 0.000 1.142 571 K HN 0.294 nan 8.250 nan 0.000 0.426 572 V N 3.652 123.372 119.914 -0.323 0.000 2.604 572 V HA 0.532 4.652 4.120 0.000 0.000 0.305 572 V C -0.561 175.421 176.094 -0.187 0.000 1.043 572 V CA -0.713 61.366 62.300 -0.367 0.000 0.888 572 V CB 1.574 32.990 31.823 -0.680 0.000 0.995 572 V HN 0.837 nan 8.190 nan 0.000 0.429 573 K N 1.398 121.716 120.400 -0.137 0.000 2.578 573 K HA 0.728 5.048 4.320 0.000 0.000 0.287 573 K C -1.179 175.403 176.600 -0.029 0.000 1.010 573 K CA -0.890 55.357 56.287 -0.066 0.000 0.889 573 K CB 2.041 34.504 32.500 -0.061 0.000 1.514 573 K HN 0.503 nan 8.250 nan 0.000 0.424 574 T N -0.364 114.186 114.554 -0.006 0.000 2.902 574 T HA 0.288 4.638 4.350 0.000 0.000 0.283 574 T C 0.730 175.423 174.700 -0.011 0.000 1.009 574 T CA -0.610 61.501 62.100 0.019 0.000 1.051 574 T CB 1.387 70.278 68.868 0.038 0.000 0.999 574 T HN 0.711 nan 8.240 nan 0.000 0.474 575 T N -2.175 112.373 114.554 -0.010 0.000 3.134 575 T HA 0.368 4.718 4.350 0.000 0.000 0.260 575 T C -0.023 174.624 174.700 -0.089 0.000 1.027 575 T CA -0.340 61.737 62.100 -0.039 0.000 0.913 575 T CB -0.100 68.754 68.868 -0.023 0.000 1.046 575 T HN 0.526 nan 8.240 nan 0.000 0.553 576 E N 1.522 121.629 120.200 -0.155 0.000 2.287 576 E HA 0.372 4.722 4.350 0.000 0.000 0.274 576 E C -1.204 175.201 176.600 -0.326 0.000 0.896 576 E CA -0.569 55.630 56.400 -0.335 0.000 0.788 576 E CB 1.000 30.268 29.700 -0.720 0.000 1.244 576 E HN 0.089 nan 8.360 nan 0.000 0.408 577 N N 1.979 120.556 118.700 -0.205 0.000 2.412 577 N HA 0.232 4.972 4.740 0.000 0.000 0.254 577 N C 0.990 176.434 175.510 -0.110 0.000 1.232 577 N CA 1.618 54.599 53.050 -0.116 0.000 0.880 577 N CB 1.205 39.649 38.487 -0.072 0.000 1.076 577 N HN 0.834 nan 8.380 nan 0.000 0.458 578 G N 1.316 110.109 108.800 -0.012 0.000 2.254 578 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 578 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 578 G C -0.186 174.833 174.900 0.197 0.000 1.003 578 G CA -0.313 44.831 45.100 0.073 0.000 0.622 578 G HN 0.782 nan 8.290 nan 0.000 0.507 579 H N 1.467 120.540 119.070 0.005 0.000 2.969 579 H HA 0.383 4.939 4.556 0.000 0.000 0.269 579 H C 0.873 176.208 175.328 0.013 0.000 1.223 579 H CA -0.545 55.507 56.048 0.007 0.000 1.400 579 H CB 0.496 30.261 29.762 0.005 0.000 1.500 579 H HN 0.367 nan 8.280 nan 0.000 0.486 580 R N 4.125 124.698 120.500 0.122 0.000 2.490 580 R HA 0.278 4.618 4.340 0.000 0.000 0.280 580 R C -0.402 175.940 176.300 0.070 0.000 1.077 580 R CA -0.377 55.771 56.100 0.080 0.000 1.065 580 R CB 0.430 30.767 30.300 0.061 0.000 1.003 580 R HN 0.656 nan 8.270 nan 0.000 0.470 581 I N 0.222 120.830 120.570 0.064 0.000 2.608 581 I HA 0.473 4.643 4.170 0.000 0.000 0.295 581 I C -1.378 174.762 176.117 0.039 0.000 1.049 581 I CA -1.029 60.305 61.300 0.058 0.000 1.063 581 I CB 2.644 40.683 38.000 0.065 0.000 1.248 581 I HN 0.456 nan 8.210 nan 0.000 0.424 582 D N 6.044 126.437 120.400 -0.011 0.000 2.454 582 D HA 0.215 4.855 4.640 0.000 0.000 0.247 582 D C -1.149 175.005 176.300 -0.242 0.000 1.129 582 D CA -0.106 53.820 54.000 -0.123 0.000 0.877 582 D CB 1.899 42.596 40.800 -0.172 0.000 1.082 582 D HN 0.396 nan 8.370 nan 0.000 0.537 583 F N 4.209 124.035 119.950 -0.207 0.000 2.439 583 F HA 0.114 4.642 4.527 0.000 0.000 0.356 583 F C 1.046 176.801 175.800 -0.075 0.000 1.161 583 F CA -0.288 57.642 58.000 -0.118 0.000 1.151 583 F CB 0.141 39.126 39.000 -0.025 0.000 1.222 583 F HN 0.326 nan 8.300 nan 0.000 0.558 584 H N 2.610 121.837 119.070 0.262 0.000 2.287 584 H HA 0.112 4.668 4.556 0.000 0.000 0.309 584 H C 0.927 176.217 175.328 -0.064 0.000 1.059 584 H CA 1.313 57.414 56.048 0.089 0.000 1.357 584 H CB -0.165 29.692 29.762 0.158 0.000 1.409 584 H HN 0.479 nan 8.280 nan 0.000 0.515 585 S N -1.552 114.234 115.700 0.144 0.000 2.638 585 S HA 0.442 4.912 4.470 0.000 0.000 0.274 585 S C -1.902 172.846 174.600 0.247 0.000 1.157 585 S CA -0.852 57.329 58.200 -0.031 0.000 0.826 585 S CB 2.766 65.850 63.200 -0.192 0.000 1.139 585 S HN 0.455 nan 8.310 nan 0.000 0.474 586 W N 1.378 122.627 121.300 -0.085 0.000 3.425 586 W HA 0.717 5.377 4.660 0.000 0.000 0.318 586 W C -1.788 174.685 176.519 -0.078 0.000 1.201 586 W CA -0.648 56.734 57.345 0.063 0.000 1.212 586 W CB 1.169 30.802 29.460 0.288 0.000 1.355 586 W HN 0.971 nan 8.180 nan 0.000 0.515 587 R N 6.250 126.643 120.500 -0.178 0.000 2.473 587 R HA 0.524 4.864 4.340 0.000 0.000 0.303 587 R C -1.752 174.373 176.300 -0.292 0.000 1.002 587 R CA -0.919 54.922 56.100 -0.432 0.000 0.884 587 R CB 1.367 31.480 30.300 -0.312 0.000 1.173 587 R HN 0.707 nan 8.270 nan 0.000 0.464 588 L N 3.868 124.834 121.223 -0.429 0.000 2.326 588 L HA 0.416 4.756 4.340 0.000 0.000 0.278 588 L C -0.979 175.723 176.870 -0.280 0.000 1.092 588 L CA 0.456 55.177 54.840 -0.198 0.000 0.810 588 L CB 0.853 42.811 42.059 -0.168 0.000 1.153 588 L HN 0.535 nan 8.230 nan 0.000 0.439 589 K N 5.330 125.607 120.400 -0.204 0.000 2.471 589 K HA 0.514 4.834 4.320 0.000 0.000 0.252 589 K C -1.631 174.876 176.600 -0.155 0.000 0.938 589 K CA -0.795 55.364 56.287 -0.213 0.000 0.796 589 K CB 1.898 34.258 32.500 -0.232 0.000 1.161 589 K HN 0.334 nan 8.250 nan 0.000 0.425 590 L N 3.671 124.750 121.223 -0.239 0.000 2.295 590 L HA 0.523 4.863 4.340 0.000 0.000 0.285 590 L C -0.990 175.841 176.870 -0.065 0.000 1.035 590 L CA -0.154 54.585 54.840 -0.170 0.000 0.806 590 L CB 0.498 42.291 42.059 -0.444 0.000 1.214 590 L HN 0.459 nan 8.230 nan 0.000 0.426 591 F N 1.397 121.551 119.950 0.341 0.000 2.520 591 F HA 0.838 5.365 4.527 0.000 0.000 0.322 591 F C 0.729 176.742 175.800 0.356 0.000 1.103 591 F CA -0.362 57.911 58.000 0.456 0.000 0.926 591 F CB 2.279 41.477 39.000 0.330 0.000 1.154 591 F HN 0.522 nan 8.300 nan 0.000 0.453 592 G N 1.244 110.262 108.800 0.362 0.000 2.494 592 G HA2 0.305 4.265 3.960 0.000 0.000 0.308 592 G HA3 0.305 4.265 3.960 0.000 0.000 0.308 592 G C -1.915 172.816 174.900 -0.282 0.000 1.263 592 G CA -0.847 44.148 45.100 -0.174 0.000 0.840 592 G HN 0.559 nan 8.290 nan 0.000 0.479 593 E N 0.336 120.308 120.200 -0.379 0.000 2.283 593 E HA 0.489 4.839 4.350 0.000 0.000 0.278 593 E C 0.652 177.027 176.600 -0.375 0.000 1.027 593 E CA -0.292 55.953 56.400 -0.258 0.000 0.843 593 E CB 0.781 30.390 29.700 -0.152 0.000 1.062 593 E HN 0.598 nan 8.360 nan 0.000 0.401 594 S N 4.662 120.214 115.700 -0.246 0.000 2.592 594 S HA 0.122 4.592 4.470 0.000 0.000 0.271 594 S C 1.510 176.001 174.600 -0.182 0.000 1.326 594 S CA -0.901 57.165 58.200 -0.224 0.000 1.024 594 S CB 0.798 63.900 63.200 -0.163 0.000 0.921 594 S HN 0.567 nan 8.310 nan 0.000 0.527 595 I N 1.046 121.524 120.570 -0.154 0.000 2.179 595 I HA -0.029 4.141 4.170 0.000 0.000 0.242 595 I C 0.881 176.937 176.117 -0.101 0.000 1.088 595 I CA 1.637 62.867 61.300 -0.116 0.000 1.357 595 I CB -1.472 36.474 38.000 -0.089 0.000 1.051 595 I HN 0.895 nan 8.210 nan 0.000 0.409 596 D N -0.285 120.058 120.400 -0.097 0.000 2.837 596 D HA 0.221 4.861 4.640 0.000 0.000 0.220 596 D C -0.821 175.431 176.300 -0.081 0.000 1.236 596 D CA -0.453 53.497 54.000 -0.082 0.000 0.838 596 D CB 1.678 42.438 40.800 -0.068 0.000 1.647 596 D HN -0.111 nan 8.370 nan 0.000 0.486 597 S N 0.908 116.566 115.700 -0.069 0.000 2.669 597 S HA 0.533 5.003 4.470 0.000 0.000 0.270 597 S C 0.702 175.274 174.600 -0.047 0.000 1.225 597 S CA -0.056 58.109 58.200 -0.058 0.000 0.991 597 S CB 1.154 64.329 63.200 -0.042 0.000 0.987 597 S HN 0.762 nan 8.310 nan 0.000 0.552 598 S N -0.709 114.968 115.700 -0.038 0.000 2.596 598 S HA -0.138 4.332 4.470 0.000 0.000 0.260 598 S C 0.149 174.727 174.600 -0.037 0.000 1.282 598 S CA 1.357 59.539 58.200 -0.029 0.000 1.357 598 S CB -0.922 62.263 63.200 -0.025 0.000 1.674 598 S HN 0.729 nan 8.310 nan 0.000 0.641 599 K N 0.000 120.368 120.400 -0.053 0.000 2.780 599 K HA 0.000 4.320 4.320 0.000 0.000 0.191 599 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 599 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 599 K HN 0.000 nan 8.250 nan 0.000 0.543