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 1q99_1_B DATA FIRST_RESID 142 DATA SEQUENCE GGYHPAFKGE PYKDARYILV RKLGWGHFST VWLAKDMVNN THVAMKIVRG DATA SEQUENCE DKVYTEAAED EIKLLQRVND ADNTKEDSMG ANHILKLLDH FNHKGPNGVH DATA SEQUENCE VVMVFEVLGE NLLALIKKYE HRGIPLIYVK QISKQLLLGL DYMHRRCGII DATA SEQUENCE HTDIKPENVL MEIVDXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSPE DATA SEQUENCE NLIQIKIADL GNACWYDEHY TNSIQTREYR SPEVLLGAPW GCGADIWSTA DATA SEQUENCE CLIFELITGD FLFEPDEGHS YTKDDDHIAQ IIELLGELPS YLLRNGKYTR DATA SEQUENCE TFFNSRGLLR NISKLKFWPL EDVLTEKYKF SKDEAKEISD FLSPMLQLDP DATA SEQUENCE RKRADAGGLV NHPWLKDTLG MEEIRVPDRE LYGSGSDIPG WFEEVR 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 142 G C 0.000 174.916 174.900 0.026 0.000 0.946 142 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 143 G N -1.971 106.783 108.800 -0.078 0.000 2.710 143 G HA2 0.238 4.197 3.960 -0.001 0.000 0.668 143 G HA3 0.238 4.197 3.960 -0.001 0.000 0.668 143 G C -0.373 174.529 174.900 0.003 0.000 1.320 143 G CA -0.214 44.844 45.100 -0.069 0.000 0.860 143 G HN 1.342 nan 8.290 nan 0.000 0.538 144 Y N 0.728 121.086 120.300 0.097 0.000 2.550 144 Y HA 0.350 4.900 4.550 -0.001 0.000 0.343 144 Y C 1.465 177.432 175.900 0.111 0.000 1.245 144 Y CA 0.833 58.997 58.100 0.107 0.000 1.462 144 Y CB 0.538 39.081 38.460 0.138 0.000 1.340 144 Y HN 0.630 nan 8.280 nan 0.000 0.604 145 H N 5.341 124.424 119.070 0.022 0.000 2.552 145 H HA 0.198 4.754 4.556 -0.001 0.000 0.311 145 H C -2.346 172.979 175.328 -0.005 0.000 1.071 145 H CA -2.303 53.633 56.048 -0.187 0.000 1.307 145 H CB 1.401 30.674 29.762 -0.815 0.000 1.416 145 H HN 0.440 nan 8.280 nan 0.000 0.464 146 P HA 0.140 nan 4.420 nan 0.000 0.267 146 P C -0.806 176.342 177.300 -0.253 0.000 1.328 146 P CA -0.206 62.791 63.100 -0.171 0.000 0.990 146 P CB 0.116 31.777 31.700 -0.066 0.000 1.168 147 A N 4.392 127.149 122.820 -0.105 0.000 2.282 147 A HA 0.808 5.127 4.320 -0.001 0.000 0.319 147 A C -0.308 177.192 177.584 -0.139 0.000 1.121 147 A CA -0.614 51.230 52.037 -0.321 0.000 0.836 147 A CB 0.542 19.034 19.000 -0.846 0.000 1.146 147 A HN 0.525 nan 8.150 nan 0.000 0.494 148 F N -0.935 118.874 119.950 -0.235 0.000 2.588 148 F HA 0.655 5.182 4.527 -0.001 0.000 0.314 148 F C -0.050 175.728 175.800 -0.037 0.000 1.069 148 F CA -1.326 56.666 58.000 -0.014 0.000 0.931 148 F CB 1.477 40.502 39.000 0.041 0.000 1.260 148 F HN 0.591 nan 8.300 nan 0.000 0.465 149 K N 1.268 121.880 120.400 0.352 0.000 2.453 149 K HA 0.392 4.712 4.320 -0.001 0.000 0.280 149 K C 0.984 177.727 176.600 0.237 0.000 1.045 149 K CA 1.291 57.753 56.287 0.291 0.000 1.059 149 K CB -0.164 32.522 32.500 0.310 0.000 0.901 149 K HN 1.263 nan 8.250 nan 0.000 0.475 150 G N 2.761 111.635 108.800 0.123 0.000 2.213 150 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 150 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 150 G C -0.031 174.908 174.900 0.064 0.000 0.991 150 G CA 0.143 45.319 45.100 0.127 0.000 0.629 150 G HN 0.715 nan 8.290 nan 0.000 0.517 151 E N 2.470 122.561 120.200 -0.182 0.000 2.414 151 E HA 0.300 4.649 4.350 -0.001 0.000 0.263 151 E C -2.022 174.546 176.600 -0.053 0.000 1.000 151 E CA -1.056 55.100 56.400 -0.406 0.000 0.914 151 E CB 0.915 29.916 29.700 -1.165 0.000 0.948 151 E HN 0.282 nan 8.360 nan 0.000 0.444 152 P HA 0.187 nan 4.420 nan 0.000 0.292 152 P C -1.532 175.788 177.300 0.033 0.000 1.283 152 P CA -0.278 62.863 63.100 0.069 0.000 0.835 152 P CB 0.670 32.388 31.700 0.030 0.000 1.017 153 Y N 0.626 120.933 120.300 0.011 0.000 2.499 153 Y HA 0.337 4.887 4.550 -0.001 0.000 0.347 153 Y C 0.922 176.793 175.900 -0.048 0.000 0.987 153 Y CA -0.863 57.291 58.100 0.090 0.000 1.044 153 Y CB 1.827 40.388 38.460 0.168 0.000 1.245 153 Y HN 0.424 nan 8.280 nan 0.000 0.461 154 K N 3.106 123.447 120.400 -0.097 0.000 4.405 154 K HA -0.279 4.041 4.320 -0.001 0.000 0.287 154 K C -0.978 175.477 176.600 -0.241 0.000 0.905 154 K CA 0.981 57.000 56.287 -0.447 0.000 0.867 154 K CB -1.088 30.744 32.500 -1.112 0.000 1.652 154 K HN 0.918 nan 8.250 nan 0.000 0.435 155 D N -0.372 119.949 120.400 -0.132 0.000 2.772 155 D HA -0.257 4.383 4.640 -0.001 0.000 0.233 155 D C 0.528 176.765 176.300 -0.105 0.000 1.143 155 D CA 1.635 55.572 54.000 -0.106 0.000 0.700 155 D CB -1.500 39.230 40.800 -0.117 0.000 1.076 155 D HN 1.074 nan 8.370 nan 0.000 0.430 156 A N -1.226 121.548 122.820 -0.076 0.000 2.899 156 A HA -0.406 3.914 4.320 -0.001 0.000 0.257 156 A C 1.694 179.206 177.584 -0.120 0.000 1.335 156 A CA 2.289 54.290 52.037 -0.060 0.000 0.924 156 A CB -1.959 17.013 19.000 -0.047 0.000 1.105 156 A HN 0.563 nan 8.150 nan 0.000 0.765 157 R N -1.271 119.094 120.500 -0.224 0.000 2.073 157 R HA 0.038 4.377 4.340 -0.001 0.000 0.229 157 R C 0.163 176.168 176.300 -0.491 0.000 1.120 157 R CA 1.582 57.424 56.100 -0.430 0.000 0.967 157 R CB -0.004 29.886 30.300 -0.684 0.000 0.862 157 R HN 0.646 nan 8.270 nan 0.000 0.436 158 Y N 0.587 120.855 120.300 -0.053 0.000 2.341 158 Y HA 0.401 4.951 4.550 -0.001 0.000 0.337 158 Y C -0.225 175.677 175.900 0.004 0.000 1.014 158 Y CA -1.238 56.846 58.100 -0.027 0.000 1.111 158 Y CB 1.666 40.121 38.460 -0.008 0.000 1.194 158 Y HN -0.084 nan 8.280 nan 0.000 0.462 159 I N 5.106 125.742 120.570 0.110 0.000 2.390 159 I HA 0.201 4.371 4.170 -0.001 0.000 0.283 159 I C -0.142 176.001 176.117 0.043 0.000 1.016 159 I CA -0.887 60.453 61.300 0.067 0.000 1.151 159 I CB 0.798 38.819 38.000 0.035 0.000 1.293 159 I HN 0.591 nan 8.210 nan 0.000 0.458 160 L N 5.656 126.866 121.223 -0.021 0.000 2.573 160 L HA -0.018 4.322 4.340 -0.001 0.000 0.290 160 L C 1.202 178.148 176.870 0.127 0.000 1.247 160 L CA 0.332 55.151 54.840 -0.034 0.000 0.876 160 L CB 0.586 42.444 42.059 -0.334 0.000 1.123 160 L HN 0.430 nan 8.230 nan 0.000 0.505 161 V N 2.314 122.377 119.914 0.249 0.000 2.950 161 V HA 0.183 4.302 4.120 -0.001 0.000 0.231 161 V C 0.223 176.497 176.094 0.299 0.000 1.205 161 V CA 0.544 62.988 62.300 0.240 0.000 1.239 161 V CB 0.501 32.454 31.823 0.215 0.000 1.050 161 V HN 1.016 nan 8.190 nan 0.000 0.498 162 R N 0.129 120.816 120.500 0.311 0.000 2.687 162 R HA 0.409 4.748 4.340 -0.001 0.000 0.265 162 R C -1.116 175.018 176.300 -0.277 0.000 1.048 162 R CA -0.805 55.342 56.100 0.078 0.000 0.884 162 R CB 1.378 31.685 30.300 0.012 0.000 1.258 162 R HN -0.002 nan 8.270 nan 0.000 0.469 163 K N 2.021 121.876 120.400 -0.908 0.000 2.383 163 K HA 0.156 4.476 4.320 -0.001 0.000 0.286 163 K C 0.367 176.686 176.600 -0.469 0.000 1.051 163 K CA -0.172 55.432 56.287 -1.138 0.000 0.974 163 K CB 0.611 32.360 32.500 -1.252 0.000 0.968 163 K HN 0.644 nan 8.250 nan 0.000 0.475 164 L N 2.597 123.619 121.223 -0.335 0.000 2.127 164 L HA 0.201 4.541 4.340 -0.001 0.000 0.203 164 L C 1.189 177.992 176.870 -0.112 0.000 1.080 164 L CA 0.715 55.460 54.840 -0.158 0.000 0.768 164 L CB -0.003 42.001 42.059 -0.091 0.000 0.924 164 L HN 0.892 nan 8.230 nan 0.000 0.444 165 G N -2.731 105.995 108.800 -0.124 0.000 2.441 165 G HA2 0.307 4.267 3.960 -0.001 0.000 0.294 165 G HA3 0.307 4.267 3.960 -0.001 0.000 0.294 165 G C -2.460 172.458 174.900 0.030 0.000 1.393 165 G CA -0.775 44.336 45.100 0.018 0.000 0.796 165 G HN -0.131 nan 8.290 nan 0.000 0.494 166 W N -0.854 120.385 121.300 -0.103 0.000 2.671 166 W HA 0.814 5.474 4.660 -0.001 0.000 0.360 166 W C 0.561 177.057 176.519 -0.038 0.000 1.128 166 W CA 0.357 57.658 57.345 -0.074 0.000 1.184 166 W CB 2.247 31.617 29.460 -0.149 0.000 1.415 166 W HN 0.961 nan 8.180 nan 0.000 0.604 167 G N -0.958 108.013 108.800 0.285 0.000 2.827 167 G HA2 0.252 4.211 3.960 -0.001 0.000 0.296 167 G HA3 0.252 4.211 3.960 -0.001 0.000 0.296 167 G C -0.334 174.743 174.900 0.294 0.000 1.362 167 G CA -0.456 44.751 45.100 0.178 0.000 0.809 167 G HN 0.523 nan 8.290 nan 0.000 0.522 168 H N -0.828 118.498 119.070 0.427 0.000 2.384 168 H HA 0.155 4.711 4.556 -0.001 0.000 0.300 168 H C 2.081 177.617 175.328 0.346 0.000 1.057 168 H CA 1.082 57.359 56.048 0.382 0.000 1.370 168 H CB 0.158 30.066 29.762 0.242 0.000 1.417 168 H HN 0.347 nan 8.280 nan 0.000 0.527 169 F N 0.793 120.977 119.950 0.389 0.000 2.416 169 F HA 0.028 4.555 4.527 -0.001 0.000 0.296 169 F C 1.319 177.209 175.800 0.149 0.000 1.099 169 F CA 0.434 58.617 58.000 0.305 0.000 1.427 169 F CB 0.309 39.436 39.000 0.212 0.000 1.079 169 F HN 0.040 nan 8.300 nan 0.000 0.536 170 S N -2.619 113.325 115.700 0.406 0.000 2.752 170 S HA 0.514 4.983 4.470 -0.001 0.000 0.284 170 S C -0.677 174.096 174.600 0.288 0.000 1.189 170 S CA -0.819 57.550 58.200 0.282 0.000 0.835 170 S CB 1.744 65.056 63.200 0.188 0.000 1.192 170 S HN -0.122 nan 8.310 nan 0.000 0.506 171 T N 0.736 115.330 114.554 0.067 0.000 2.823 171 T HA 0.639 4.989 4.350 -0.001 0.000 0.279 171 T C -1.233 173.411 174.700 -0.093 0.000 0.998 171 T CA -0.469 61.441 62.100 -0.317 0.000 0.994 171 T CB 0.778 69.294 68.868 -0.588 0.000 0.960 171 T HN 0.677 nan 8.240 nan 0.000 0.448 172 V N 5.776 125.587 119.914 -0.172 0.000 2.370 172 V HA 0.565 4.684 4.120 -0.001 0.000 0.283 172 V C -0.755 175.276 176.094 -0.106 0.000 1.023 172 V CA -0.874 61.396 62.300 -0.050 0.000 0.857 172 V CB 0.902 32.692 31.823 -0.055 0.000 0.985 172 V HN 0.847 nan 8.190 nan 0.000 0.443 173 W N 3.859 125.068 121.300 -0.151 0.000 2.706 173 W HA 0.724 5.384 4.660 -0.001 0.000 0.346 173 W C -0.431 176.037 176.519 -0.084 0.000 1.071 173 W CA -0.843 56.423 57.345 -0.132 0.000 1.206 173 W CB 1.715 31.057 29.460 -0.197 0.000 1.413 173 W HN 0.414 nan 8.180 nan 0.000 0.542 174 L N 2.875 124.213 121.223 0.191 0.000 2.292 174 L HA 0.831 5.171 4.340 -0.001 0.000 0.284 174 L C -0.321 176.669 176.870 0.200 0.000 1.065 174 L CA -0.293 54.644 54.840 0.161 0.000 0.806 174 L CB 0.415 42.554 42.059 0.132 0.000 1.175 174 L HN 0.466 nan 8.230 nan 0.000 0.431 175 A N 4.623 127.536 122.820 0.155 0.000 2.515 175 A HA 0.660 4.979 4.320 -0.001 0.000 0.296 175 A C -1.276 176.339 177.584 0.051 0.000 1.094 175 A CA -0.860 51.240 52.037 0.106 0.000 0.718 175 A CB 1.193 20.218 19.000 0.041 0.000 1.307 175 A HN 0.686 nan 8.150 nan 0.000 0.408 176 K N 1.079 121.458 120.400 -0.036 0.000 2.240 176 K HA 0.279 4.599 4.320 -0.001 0.000 0.271 176 K C -1.107 175.454 176.600 -0.065 0.000 1.018 176 K CA -0.433 55.710 56.287 -0.241 0.000 0.874 176 K CB 0.848 33.181 32.500 -0.279 0.000 1.098 176 K HN 0.632 nan 8.250 nan 0.000 0.458 177 D N 5.967 126.338 120.400 -0.049 0.000 2.435 177 D HA 0.021 4.660 4.640 -0.001 0.000 0.230 177 D C 0.883 177.097 176.300 -0.143 0.000 1.215 177 D CA -0.182 53.785 54.000 -0.055 0.000 0.947 177 D CB 0.633 41.460 40.800 0.046 0.000 1.048 177 D HN 0.575 nan 8.370 nan 0.000 0.512 178 M N 2.837 122.331 119.600 -0.177 0.000 2.623 178 M HA -0.101 4.378 4.480 -0.001 0.000 0.258 178 M C 1.428 177.647 176.300 -0.135 0.000 1.067 178 M CA 0.447 55.664 55.300 -0.138 0.000 1.068 178 M CB -0.359 32.166 32.600 -0.125 0.000 1.409 178 M HN 0.262 nan 8.290 nan 0.000 0.504 179 V N 0.224 120.035 119.914 -0.171 0.000 2.403 179 V HA -0.072 4.048 4.120 -0.001 0.000 0.239 179 V C 1.804 177.849 176.094 -0.081 0.000 1.041 179 V CA 1.118 63.337 62.300 -0.134 0.000 1.051 179 V CB -0.370 31.349 31.823 -0.173 0.000 0.704 179 V HN 0.388 nan 8.190 nan 0.000 0.472 180 N N 0.776 119.436 118.700 -0.066 0.000 2.461 180 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 180 N C 0.756 176.258 175.510 -0.014 0.000 1.134 180 N CA 0.525 53.560 53.050 -0.025 0.000 0.878 180 N CB -0.446 38.044 38.487 0.004 0.000 0.972 180 N HN 0.543 nan 8.380 nan 0.000 0.456 181 N N 0.369 119.048 118.700 -0.034 0.000 2.725 181 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 181 N C -0.560 174.953 175.510 0.005 0.000 1.103 181 N CA 1.192 54.227 53.050 -0.025 0.000 0.707 181 N CB -1.163 37.319 38.487 -0.008 0.000 1.043 181 N HN 0.468 nan 8.380 nan 0.000 0.553 182 T N -4.500 110.058 114.554 0.006 0.000 2.762 182 T HA 0.657 5.006 4.350 -0.001 0.000 0.272 182 T C -0.198 174.516 174.700 0.023 0.000 0.982 182 T CA -0.630 61.519 62.100 0.081 0.000 1.013 182 T CB 1.542 70.466 68.868 0.094 0.000 1.309 182 T HN 0.174 nan 8.240 nan 0.000 0.572 183 H N -1.238 117.873 119.070 0.068 0.000 2.616 183 H HA 0.779 5.335 4.556 -0.001 0.000 0.353 183 H C -0.018 175.366 175.328 0.094 0.000 1.170 183 H CA -0.159 55.938 56.048 0.082 0.000 1.212 183 H CB 1.816 31.616 29.762 0.063 0.000 1.653 183 H HN 0.768 nan 8.280 nan 0.000 0.537 184 V N -1.490 118.544 119.914 0.200 0.000 3.206 184 V HA 0.927 5.047 4.120 -0.001 0.000 0.305 184 V C -0.944 175.223 176.094 0.123 0.000 1.257 184 V CA -1.187 61.202 62.300 0.148 0.000 1.057 184 V CB 1.753 33.647 31.823 0.117 0.000 1.075 184 V HN 0.938 nan 8.190 nan 0.000 0.443 185 A N 3.226 126.120 122.820 0.123 0.000 2.303 185 A HA 0.912 5.232 4.320 -0.001 0.000 0.320 185 A C -0.419 177.240 177.584 0.126 0.000 1.192 185 A CA -0.696 51.412 52.037 0.119 0.000 0.821 185 A CB 0.969 20.040 19.000 0.117 0.000 1.188 185 A HN 0.929 nan 8.150 nan 0.000 0.492 186 M N 2.367 121.998 119.600 0.052 0.000 2.243 186 M HA 0.357 4.836 4.480 -0.001 0.000 0.324 186 M C -0.705 175.614 176.300 0.032 0.000 1.031 186 M CA -0.266 55.021 55.300 -0.022 0.000 0.949 186 M CB 2.125 34.586 32.600 -0.231 0.000 1.615 186 M HN 0.587 nan 8.290 nan 0.000 0.430 187 K N 3.900 124.351 120.400 0.086 0.000 2.264 187 K HA 0.560 4.879 4.320 -0.001 0.000 0.277 187 K C -0.879 175.731 176.600 0.017 0.000 1.067 187 K CA -0.173 56.168 56.287 0.089 0.000 0.900 187 K CB 1.159 33.767 32.500 0.181 0.000 1.124 187 K HN 0.624 nan 8.250 nan 0.000 0.469 188 I N 4.249 124.827 120.570 0.013 0.000 2.291 188 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 188 I C 0.023 176.184 176.117 0.074 0.000 1.050 188 I CA -0.954 60.344 61.300 -0.004 0.000 1.245 188 I CB 1.007 38.983 38.000 -0.041 0.000 1.405 188 I HN 0.202 nan 8.210 nan 0.000 0.478 189 V N 6.595 126.568 119.914 0.099 0.000 2.775 189 V HA 0.201 4.321 4.120 -0.001 0.000 0.299 189 V C 0.929 177.119 176.094 0.160 0.000 1.062 189 V CA -0.691 61.693 62.300 0.140 0.000 1.063 189 V CB 0.551 32.472 31.823 0.163 0.000 0.994 189 V HN 0.704 nan 8.190 nan 0.000 0.483 190 R N 2.546 123.036 120.500 -0.018 0.000 2.640 190 R HA 0.082 4.422 4.340 -0.001 0.000 0.270 190 R C 1.566 177.871 176.300 0.009 0.000 1.024 190 R CA 0.519 56.541 56.100 -0.130 0.000 1.085 190 R CB 0.067 29.950 30.300 -0.696 0.000 0.963 190 R HN 0.984 nan 8.270 nan 0.000 0.426 191 G N 1.947 110.736 108.800 -0.017 0.000 2.448 191 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 191 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 191 G C 0.331 175.133 174.900 -0.164 0.000 1.127 191 G CA 0.235 45.092 45.100 -0.406 0.000 0.766 191 G HN 0.746 nan 8.290 nan 0.000 0.552 192 D N -0.532 119.822 120.400 -0.076 0.000 2.622 192 D HA -0.065 4.575 4.640 -0.001 0.000 0.227 192 D C 1.634 177.974 176.300 0.067 0.000 1.159 192 D CA 0.462 54.473 54.000 0.019 0.000 0.865 192 D CB 0.500 41.354 40.800 0.089 0.000 1.207 192 D HN 0.197 nan 8.370 nan 0.000 0.492 193 K N 1.814 122.246 120.400 0.054 0.000 2.057 193 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 193 K C 1.664 178.298 176.600 0.057 0.000 1.050 193 K CA 1.054 57.364 56.287 0.040 0.000 0.935 193 K CB 0.020 32.534 32.500 0.024 0.000 0.715 193 K HN 0.397 nan 8.250 nan 0.000 0.439 194 V N 0.601 120.559 119.914 0.074 0.000 2.515 194 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 194 V C 1.886 177.963 176.094 -0.029 0.000 1.058 194 V CA 1.473 63.780 62.300 0.012 0.000 1.064 194 V CB -0.647 31.165 31.823 -0.019 0.000 0.675 194 V HN 0.290 nan 8.190 nan 0.000 0.461 195 Y N 0.807 121.097 120.300 -0.017 0.000 2.263 195 Y HA -0.152 4.398 4.550 -0.001 0.000 0.292 195 Y C 2.799 178.732 175.900 0.054 0.000 1.130 195 Y CA 1.750 59.859 58.100 0.015 0.000 1.179 195 Y CB -0.836 37.603 38.460 -0.035 0.000 0.998 195 Y HN 0.165 nan 8.280 nan 0.000 0.532 196 T N -0.342 114.304 114.554 0.152 0.000 2.821 196 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 196 T C 1.633 176.366 174.700 0.055 0.000 1.046 196 T CA 1.533 63.685 62.100 0.086 0.000 1.139 196 T CB -0.149 68.743 68.868 0.041 0.000 0.871 196 T HN 0.421 nan 8.240 nan 0.000 0.454 197 E N 0.953 121.173 120.200 0.034 0.000 2.106 197 E HA -0.021 4.329 4.350 -0.001 0.000 0.192 197 E C 2.528 179.121 176.600 -0.011 0.000 0.984 197 E CA 0.896 57.301 56.400 0.009 0.000 0.806 197 E CB -0.155 29.541 29.700 -0.006 0.000 0.750 197 E HN 0.458 nan 8.360 nan 0.000 0.458 198 A N 1.470 124.282 122.820 -0.014 0.000 1.930 198 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 198 A C 2.363 179.935 177.584 -0.021 0.000 1.175 198 A CA 1.483 53.501 52.037 -0.031 0.000 0.627 198 A CB -0.460 18.598 19.000 0.096 0.000 0.815 198 A HN 0.279 nan 8.150 nan 0.000 0.443 199 A N -0.266 122.582 122.820 0.047 0.000 1.898 199 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 199 A C 1.921 179.503 177.584 -0.004 0.000 1.181 199 A CA 1.621 53.674 52.037 0.027 0.000 0.620 199 A CB -0.414 18.633 19.000 0.077 0.000 0.819 199 A HN 0.421 nan 8.150 nan 0.000 0.442 200 E N 0.581 120.788 120.200 0.013 0.000 2.110 200 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 200 E C 1.511 178.127 176.600 0.027 0.000 0.988 200 E CA 1.409 57.819 56.400 0.016 0.000 0.804 200 E CB -0.478 29.243 29.700 0.035 0.000 0.745 200 E HN 0.574 nan 8.360 nan 0.000 0.458 201 D N 0.725 121.141 120.400 0.026 0.000 2.097 201 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 201 D C 1.880 178.225 176.300 0.076 0.000 0.989 201 D CA 0.975 55.028 54.000 0.088 0.000 0.827 201 D CB -0.227 40.559 40.800 -0.025 0.000 0.966 201 D HN 0.303 nan 8.370 nan 0.000 0.456 202 E N 0.053 120.233 120.200 -0.033 0.000 2.110 202 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 202 E C 2.246 178.824 176.600 -0.035 0.000 0.988 202 E CA 0.403 56.763 56.400 -0.067 0.000 0.804 202 E CB -0.046 29.573 29.700 -0.135 0.000 0.745 202 E HN 0.266 nan 8.360 nan 0.000 0.458 203 I N 0.779 121.319 120.570 -0.049 0.000 2.286 203 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 203 I C 2.299 178.386 176.117 -0.050 0.000 1.115 203 I CA 1.220 62.448 61.300 -0.119 0.000 1.392 203 I CB -0.099 37.759 38.000 -0.236 0.000 1.065 203 I HN 0.054 nan 8.210 nan 0.000 0.418 204 K N 0.474 120.909 120.400 0.058 0.000 2.103 204 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 204 K C 2.074 178.820 176.600 0.244 0.000 1.052 204 K CA 0.984 57.381 56.287 0.183 0.000 0.945 204 K CB -0.055 32.619 32.500 0.291 0.000 0.722 204 K HN 0.247 nan 8.250 nan 0.000 0.443 205 L N 0.870 122.164 121.223 0.117 0.000 2.017 205 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 205 L C 2.264 179.101 176.870 -0.055 0.000 1.073 205 L CA 1.274 56.019 54.840 -0.159 0.000 0.745 205 L CB -0.407 41.482 42.059 -0.283 0.000 0.894 205 L HN 0.157 nan 8.230 nan 0.000 0.432 206 L N -1.003 120.215 121.223 -0.008 0.000 2.141 206 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 206 L C 2.620 179.518 176.870 0.046 0.000 1.094 206 L CA 1.060 55.917 54.840 0.029 0.000 0.763 206 L CB -0.418 41.661 42.059 0.034 0.000 0.908 206 L HN 0.341 nan 8.230 nan 0.000 0.437 207 Q N -0.585 119.241 119.800 0.043 0.000 2.230 207 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 207 Q C 2.193 178.257 176.000 0.108 0.000 0.963 207 Q CA 0.819 56.659 55.803 0.061 0.000 0.866 207 Q CB -0.041 28.727 28.738 0.048 0.000 0.931 207 Q HN 0.236 nan 8.270 nan 0.000 0.452 208 R N 0.771 121.357 120.500 0.143 0.000 2.092 208 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 208 R C 1.895 178.271 176.300 0.127 0.000 1.119 208 R CA 1.088 57.290 56.100 0.170 0.000 0.970 208 R CB -0.731 29.730 30.300 0.269 0.000 0.864 208 R HN 0.053 nan 8.270 nan 0.000 0.440 209 V N 1.622 121.605 119.914 0.115 0.000 2.392 209 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 209 V C 1.594 177.837 176.094 0.249 0.000 1.059 209 V CA 2.173 64.588 62.300 0.192 0.000 1.051 209 V CB -0.582 31.351 31.823 0.183 0.000 0.658 209 V HN 0.414 nan 8.190 nan 0.000 0.455 210 N N -0.131 118.665 118.700 0.160 0.000 2.251 210 N HA -0.093 4.646 4.740 -0.001 0.000 0.181 210 N C 1.521 177.110 175.510 0.133 0.000 1.019 210 N CA 1.291 54.420 53.050 0.133 0.000 0.862 210 N CB -0.403 38.138 38.487 0.089 0.000 0.992 210 N HN 0.452 nan 8.380 nan 0.000 0.429 211 D N 1.039 121.514 120.400 0.125 0.000 2.178 211 D HA -0.033 4.606 4.640 -0.001 0.000 0.202 211 D C 1.465 177.839 176.300 0.125 0.000 0.974 211 D CA 0.650 54.716 54.000 0.110 0.000 0.841 211 D CB -0.090 40.771 40.800 0.101 0.000 0.953 211 D HN 0.224 nan 8.370 nan 0.000 0.478 212 A N 0.518 123.435 122.820 0.161 0.000 2.208 212 A HA -0.078 4.242 4.320 -0.001 0.000 0.209 212 A C 0.951 178.707 177.584 0.287 0.000 1.161 212 A CA 0.130 52.274 52.037 0.178 0.000 0.782 212 A CB -0.008 19.040 19.000 0.081 0.000 0.816 212 A HN -0.064 nan 8.150 nan 0.000 0.477 213 D N 0.573 121.137 120.400 0.275 0.000 2.508 213 D HA 0.101 4.741 4.640 -0.001 0.000 0.224 213 D C 0.391 176.749 176.300 0.097 0.000 1.171 213 D CA -0.006 54.097 54.000 0.171 0.000 1.006 213 D CB -0.148 40.695 40.800 0.071 0.000 1.073 213 D HN 0.278 nan 8.370 nan 0.000 0.513 214 N N 0.723 119.484 118.700 0.103 0.000 2.564 214 N HA -0.001 4.738 4.740 -0.001 0.000 0.202 214 N C 0.682 176.220 175.510 0.047 0.000 1.052 214 N CA 0.366 53.456 53.050 0.067 0.000 0.872 214 N CB 0.128 38.657 38.487 0.070 0.000 1.303 214 N HN 0.440 nan 8.380 nan 0.000 0.440 215 T N -1.356 113.230 114.554 0.053 0.000 2.912 215 T HA 0.302 4.651 4.350 -0.001 0.000 0.280 215 T C 1.108 175.820 174.700 0.019 0.000 0.989 215 T CA -0.637 61.485 62.100 0.036 0.000 0.995 215 T CB 2.529 71.423 68.868 0.043 0.000 1.077 215 T HN -0.076 nan 8.240 nan 0.000 0.531 216 K N 0.158 120.565 120.400 0.011 0.000 2.103 216 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 216 K C 2.090 178.688 176.600 -0.002 0.000 1.048 216 K CA 1.685 57.972 56.287 -0.001 0.000 0.930 216 K CB -0.130 32.371 32.500 0.001 0.000 0.716 216 K HN 0.833 nan 8.250 nan 0.000 0.444 217 E N 0.360 120.569 120.200 0.015 0.000 2.072 217 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 217 E C 1.360 177.975 176.600 0.025 0.000 0.985 217 E CA 1.414 57.829 56.400 0.025 0.000 0.801 217 E CB 0.098 29.822 29.700 0.041 0.000 0.750 217 E HN 0.330 nan 8.360 nan 0.000 0.452 218 D N -0.030 120.395 120.400 0.041 0.000 2.117 218 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 218 D C 1.991 178.156 176.300 -0.226 0.000 0.987 218 D CA 0.966 54.988 54.000 0.037 0.000 0.829 218 D CB -0.394 40.500 40.800 0.156 0.000 0.961 218 D HN 0.063 nan 8.370 nan 0.000 0.460 219 S N -0.075 115.541 115.700 -0.140 0.000 2.383 219 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 219 S C 1.967 176.465 174.600 -0.170 0.000 1.030 219 S CA 0.817 58.914 58.200 -0.171 0.000 1.002 219 S CB -0.149 62.998 63.200 -0.089 0.000 0.829 219 S HN 0.186 nan 8.310 nan 0.000 0.467 220 M N 0.237 119.783 119.600 -0.090 0.000 2.446 220 M HA -0.027 4.452 4.480 -0.001 0.000 0.263 220 M C 2.047 178.361 176.300 0.024 0.000 1.066 220 M CA 1.238 56.529 55.300 -0.016 0.000 1.087 220 M CB -0.458 32.154 32.600 0.021 0.000 1.406 220 M HN 0.516 nan 8.290 nan 0.000 0.459 221 G N -0.737 107.993 108.800 -0.116 0.000 2.559 221 G HA2 0.146 4.105 3.960 -0.001 0.000 0.209 221 G HA3 0.146 4.105 3.960 -0.001 0.000 0.209 221 G C 1.564 176.284 174.900 -0.301 0.000 1.151 221 G CA 0.546 45.588 45.100 -0.097 0.000 0.824 221 G HN 0.461 nan 8.290 nan 0.000 0.543 222 A N 1.598 123.961 122.820 -0.762 0.000 1.972 222 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 222 A C 2.065 179.487 177.584 -0.269 0.000 1.169 222 A CA 1.650 53.310 52.037 -0.629 0.000 0.635 222 A CB -0.426 18.175 19.000 -0.665 0.000 0.810 222 A HN 0.303 nan 8.150 nan 0.000 0.446 223 N N -0.301 118.221 118.700 -0.296 0.000 2.519 223 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 223 N C 0.226 175.431 175.510 -0.508 0.000 1.062 223 N CA 0.980 53.817 53.050 -0.355 0.000 0.910 223 N CB -0.407 37.835 38.487 -0.409 0.000 0.958 223 N HN 0.745 nan 8.380 nan 0.000 0.445 224 H N -0.924 118.112 119.070 -0.057 0.000 2.486 224 H HA 0.404 4.959 4.556 -0.001 0.000 0.284 224 H C -0.236 175.092 175.328 -0.001 0.000 1.103 224 H CA -0.124 55.909 56.048 -0.025 0.000 1.089 224 H CB 0.513 30.260 29.762 -0.025 0.000 1.603 224 H HN 0.014 nan 8.280 nan 0.000 0.557 225 I N 1.266 121.865 120.570 0.048 0.000 2.498 225 I HA 0.095 4.264 4.170 -0.001 0.000 0.290 225 I C -0.804 175.357 176.117 0.073 0.000 1.032 225 I CA -1.312 60.038 61.300 0.085 0.000 1.073 225 I CB 2.529 40.610 38.000 0.136 0.000 1.251 225 I HN 0.012 nan 8.210 nan 0.000 0.426 226 L N 7.622 128.895 121.223 0.083 0.000 2.485 226 L HA 0.176 4.516 4.340 -0.001 0.000 0.279 226 L C 0.153 177.154 176.870 0.219 0.000 1.124 226 L CA 0.486 55.393 54.840 0.111 0.000 0.888 226 L CB -0.454 41.626 42.059 0.036 0.000 1.217 226 L HN 0.444 nan 8.230 nan 0.000 0.464 227 K N 3.885 124.402 120.400 0.196 0.000 2.202 227 K HA 0.256 4.576 4.320 -0.001 0.000 0.264 227 K C -0.642 176.067 176.600 0.181 0.000 1.010 227 K CA -0.824 55.571 56.287 0.178 0.000 0.940 227 K CB 0.966 33.522 32.500 0.092 0.000 0.983 227 K HN 0.449 nan 8.250 nan 0.000 0.475 228 L N 3.870 125.102 121.223 0.016 0.000 2.281 228 L HA 0.101 4.441 4.340 -0.001 0.000 0.285 228 L C 0.358 177.126 176.870 -0.171 0.000 1.074 228 L CA 0.498 55.151 54.840 -0.313 0.000 0.817 228 L CB 0.350 42.258 42.059 -0.252 0.000 1.168 228 L HN 0.660 nan 8.230 nan 0.000 0.434 229 L N 2.904 124.003 121.223 -0.206 0.000 2.354 229 L HA 0.320 4.660 4.340 -0.001 0.000 0.212 229 L C 0.046 176.917 176.870 0.002 0.000 1.091 229 L CA 0.269 55.079 54.840 -0.051 0.000 0.828 229 L CB -0.082 41.974 42.059 -0.006 0.000 0.973 229 L HN 0.655 nan 8.230 nan 0.000 0.461 230 D N -1.493 118.888 120.400 -0.031 0.000 2.694 230 D HA 0.265 4.904 4.640 -0.001 0.000 0.260 230 D C -1.490 174.897 176.300 0.146 0.000 1.250 230 D CA -0.405 53.663 54.000 0.113 0.000 0.763 230 D CB 1.374 42.287 40.800 0.189 0.000 1.311 230 D HN 0.084 nan 8.370 nan 0.000 0.420 231 H N -0.505 118.632 119.070 0.112 0.000 3.042 231 H HA 0.703 5.259 4.556 -0.001 0.000 0.346 231 H C -1.369 174.118 175.328 0.265 0.000 1.294 231 H CA -0.757 55.316 56.048 0.043 0.000 1.141 231 H CB 0.856 30.578 29.762 -0.066 0.000 1.872 231 H HN 0.458 nan 8.280 nan 0.000 0.541 232 F N -0.540 119.372 119.950 -0.063 0.000 2.900 232 F HA 0.426 4.952 4.527 -0.001 0.000 0.321 232 F C -1.940 173.886 175.800 0.043 0.000 1.160 232 F CA -1.205 56.749 58.000 -0.077 0.000 0.890 232 F CB 0.871 39.855 39.000 -0.027 0.000 1.334 232 F HN 0.409 nan 8.300 nan 0.000 0.459 233 N N 0.519 119.338 118.700 0.199 0.000 2.421 233 N HA 0.224 4.964 4.740 -0.001 0.000 0.285 233 N C -1.774 173.889 175.510 0.255 0.000 1.027 233 N CA -0.434 52.686 53.050 0.117 0.000 0.918 233 N CB 1.190 39.725 38.487 0.080 0.000 1.152 233 N HN 0.792 nan 8.380 nan 0.000 0.485 234 H N 1.071 120.173 119.070 0.054 0.000 2.504 234 H HA 0.200 4.756 4.556 -0.001 0.000 0.322 234 H C -0.323 174.982 175.328 -0.038 0.000 1.055 234 H CA -0.767 55.305 56.048 0.040 0.000 1.231 234 H CB 0.646 30.409 29.762 0.002 0.000 1.417 234 H HN 0.377 nan 8.280 nan 0.000 0.472 235 K N 3.606 123.748 120.400 -0.430 0.000 2.218 235 K HA 0.558 4.878 4.320 -0.001 0.000 0.276 235 K C -0.173 176.142 176.600 -0.474 0.000 1.022 235 K CA -0.675 55.417 56.287 -0.325 0.000 0.946 235 K CB 1.444 33.825 32.500 -0.199 0.000 1.000 235 K HN 0.591 nan 8.250 nan 0.000 0.468 236 G N 1.514 110.223 108.800 -0.152 0.000 2.730 236 G HA2 0.391 4.350 3.960 -0.001 0.000 0.289 236 G HA3 0.391 4.350 3.960 -0.001 0.000 0.289 236 G C -1.959 173.005 174.900 0.107 0.000 1.341 236 G CA -1.481 43.645 45.100 0.043 0.000 0.932 236 G HN 0.466 nan 8.290 nan 0.000 0.481 237 P HA -0.134 nan 4.420 nan 0.000 0.218 237 P C 1.020 178.384 177.300 0.108 0.000 1.149 237 P CA 1.313 64.478 63.100 0.109 0.000 0.817 237 P CB 0.047 31.813 31.700 0.110 0.000 0.785 238 N N -0.938 117.864 118.700 0.171 0.000 2.416 238 N HA 0.167 4.907 4.740 -0.001 0.000 0.177 238 N C 1.081 176.646 175.510 0.093 0.000 1.036 238 N CA 0.469 53.609 53.050 0.150 0.000 0.901 238 N CB 0.179 38.798 38.487 0.221 0.000 0.976 238 N HN 0.163 nan 8.380 nan 0.000 0.444 239 G N 0.069 108.914 108.800 0.075 0.000 2.350 239 G HA2 0.150 4.110 3.960 -0.001 0.000 0.276 239 G HA3 0.150 4.110 3.960 -0.001 0.000 0.276 239 G C -1.843 172.985 174.900 -0.119 0.000 1.313 239 G CA -0.670 44.403 45.100 -0.045 0.000 0.903 239 G HN -0.016 nan 8.290 nan 0.000 0.490 240 V N 1.485 121.272 119.914 -0.211 0.000 2.539 240 V HA 0.605 4.725 4.120 -0.001 0.000 0.292 240 V C -0.465 175.389 176.094 -0.399 0.000 1.045 240 V CA -0.592 61.588 62.300 -0.199 0.000 0.945 240 V CB 1.466 33.226 31.823 -0.104 0.000 0.993 240 V HN 0.680 nan 8.190 nan 0.000 0.464 241 H N 2.397 121.428 119.070 -0.066 0.000 2.658 241 H HA 0.397 4.952 4.556 -0.001 0.000 0.337 241 H C -0.734 174.567 175.328 -0.045 0.000 1.009 241 H CA -0.548 55.471 56.048 -0.048 0.000 1.231 241 H CB 2.115 31.821 29.762 -0.093 0.000 1.508 241 H HN 0.404 nan 8.280 nan 0.000 0.517 242 V N 4.135 124.073 119.914 0.041 0.000 2.637 242 V HA 0.051 4.171 4.120 -0.001 0.000 0.296 242 V C 0.413 176.449 176.094 -0.097 0.000 1.046 242 V CA -0.152 62.136 62.300 -0.021 0.000 1.066 242 V CB 1.170 33.006 31.823 0.021 0.000 0.968 242 V HN 0.420 nan 8.190 nan 0.000 0.483 243 V N 6.364 126.088 119.914 -0.316 0.000 2.588 243 V HA 0.509 4.629 4.120 -0.001 0.000 0.304 243 V C -0.194 175.655 176.094 -0.408 0.000 1.042 243 V CA -0.532 61.489 62.300 -0.465 0.000 0.877 243 V CB 1.824 33.089 31.823 -0.930 0.000 0.996 243 V HN 0.825 nan 8.190 nan 0.000 0.425 244 M N 4.398 123.871 119.600 -0.212 0.000 2.294 244 M HA 0.620 5.100 4.480 -0.001 0.000 0.335 244 M C -1.077 175.053 176.300 -0.284 0.000 1.079 244 M CA -0.727 54.445 55.300 -0.214 0.000 0.982 244 M CB 2.240 34.789 32.600 -0.086 0.000 1.651 244 M HN 0.381 nan 8.290 nan 0.000 0.437 245 V N 4.048 123.694 119.914 -0.447 0.000 2.417 245 V HA 0.593 4.713 4.120 -0.001 0.000 0.291 245 V C -0.837 174.933 176.094 -0.541 0.000 1.024 245 V CA -0.403 61.682 62.300 -0.359 0.000 0.861 245 V CB 1.214 32.861 31.823 -0.292 0.000 0.985 245 V HN 0.636 nan 8.190 nan 0.000 0.436 246 F N 1.348 121.283 119.950 -0.025 0.000 2.664 246 F HA 0.561 5.088 4.527 -0.001 0.000 0.329 246 F C 0.484 176.295 175.800 0.018 0.000 1.090 246 F CA -1.193 56.809 58.000 0.004 0.000 0.978 246 F CB 1.190 40.189 39.000 -0.001 0.000 1.378 246 F HN 0.595 nan 8.300 nan 0.000 0.495 247 E N 0.012 120.352 120.200 0.233 0.000 2.374 247 E HA 0.477 4.827 4.350 -0.001 0.000 0.260 247 E C -1.215 175.465 176.600 0.134 0.000 1.101 247 E CA -0.733 55.756 56.400 0.148 0.000 0.907 247 E CB 1.158 30.921 29.700 0.106 0.000 1.014 247 E HN 0.280 nan 8.360 nan 0.000 0.427 248 V N 3.064 123.040 119.914 0.105 0.000 2.432 248 V HA 0.178 4.297 4.120 -0.001 0.000 0.271 248 V C 0.180 176.299 176.094 0.042 0.000 1.046 248 V CA -0.260 62.084 62.300 0.073 0.000 0.945 248 V CB -0.050 31.819 31.823 0.076 0.000 0.992 248 V HN 0.509 nan 8.190 nan 0.000 0.471 249 L N 3.670 124.905 121.223 0.020 0.000 2.322 249 L HA 0.670 5.010 4.340 -0.001 0.000 0.269 249 L C 1.349 178.214 176.870 -0.009 0.000 1.012 249 L CA -0.485 54.358 54.840 0.005 0.000 0.815 249 L CB 1.617 43.676 42.059 -0.001 0.000 1.295 249 L HN 0.717 nan 8.230 nan 0.000 0.438 250 G N 0.599 109.391 108.800 -0.012 0.000 2.466 250 G HA2 0.034 3.994 3.960 -0.001 0.000 0.204 250 G HA3 0.034 3.994 3.960 -0.001 0.000 0.204 250 G C 0.119 175.004 174.900 -0.026 0.000 1.600 250 G CA -0.248 44.840 45.100 -0.021 0.000 1.038 250 G HN 0.589 nan 8.290 nan 0.000 0.515 251 E N 0.556 120.738 120.200 -0.030 0.000 2.351 251 E HA 0.199 4.549 4.350 -0.001 0.000 0.255 251 E C 0.087 176.668 176.600 -0.032 0.000 1.188 251 E CA -0.436 55.945 56.400 -0.031 0.000 0.940 251 E CB 0.550 30.230 29.700 -0.034 0.000 1.094 251 E HN 0.568 nan 8.360 nan 0.000 0.474 252 N N -0.727 117.954 118.700 -0.032 0.000 2.478 252 N HA 0.085 4.824 4.740 -0.001 0.000 0.275 252 N C 0.545 176.031 175.510 -0.040 0.000 1.221 252 N CA -0.592 52.438 53.050 -0.035 0.000 0.979 252 N CB 0.371 38.840 38.487 -0.030 0.000 1.202 252 N HN 0.149 nan 8.380 nan 0.000 0.564 253 L N -0.163 121.031 121.223 -0.047 0.000 2.265 253 L HA 0.094 4.433 4.340 -0.001 0.000 0.215 253 L C 1.891 178.726 176.870 -0.057 0.000 1.117 253 L CA 0.988 55.795 54.840 -0.055 0.000 0.782 253 L CB -1.120 40.902 42.059 -0.061 0.000 0.914 253 L HN 0.643 nan 8.230 nan 0.000 0.441 254 L N -1.264 119.934 121.223 -0.042 0.000 2.083 254 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 254 L C 2.521 179.366 176.870 -0.042 0.000 1.083 254 L CA 1.228 56.047 54.840 -0.034 0.000 0.752 254 L CB -0.454 41.609 42.059 0.007 0.000 0.899 254 L HN 0.326 nan 8.230 nan 0.000 0.433 255 A N -0.291 122.509 122.820 -0.033 0.000 1.898 255 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 255 A C 2.245 179.808 177.584 -0.036 0.000 1.181 255 A CA 1.249 53.268 52.037 -0.030 0.000 0.620 255 A CB -0.643 18.338 19.000 -0.030 0.000 0.819 255 A HN 0.396 nan 8.150 nan 0.000 0.442 256 L N -0.304 120.894 121.223 -0.040 0.000 2.017 256 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 256 L C 2.436 179.314 176.870 0.013 0.000 1.073 256 L CA 1.571 56.403 54.840 -0.014 0.000 0.745 256 L CB -0.301 41.727 42.059 -0.051 0.000 0.894 256 L HN 0.440 nan 8.230 nan 0.000 0.432 257 I N -0.146 120.373 120.570 -0.085 0.000 2.163 257 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 257 I C 2.471 178.439 176.117 -0.249 0.000 1.085 257 I CA 1.547 62.728 61.300 -0.199 0.000 1.347 257 I CB -0.308 37.493 38.000 -0.332 0.000 1.044 257 I HN 0.250 nan 8.210 nan 0.000 0.408 258 K N 0.733 121.025 120.400 -0.179 0.000 2.097 258 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 258 K C 2.129 178.726 176.600 -0.006 0.000 1.050 258 K CA 0.995 57.259 56.287 -0.038 0.000 0.938 258 K CB -0.191 32.340 32.500 0.051 0.000 0.718 258 K HN 0.201 nan 8.250 nan 0.000 0.442 259 K N 0.550 120.932 120.400 -0.030 0.000 2.113 259 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 259 K C 0.687 177.144 176.600 -0.238 0.000 1.047 259 K CA 1.494 57.710 56.287 -0.119 0.000 0.928 259 K CB -0.014 32.416 32.500 -0.117 0.000 0.716 259 K HN 0.163 nan 8.250 nan 0.000 0.446 260 Y N 1.487 121.752 120.300 -0.058 0.000 2.683 260 Y HA 0.156 4.705 4.550 -0.001 0.000 0.297 260 Y C -0.476 175.421 175.900 -0.004 0.000 1.147 260 Y CA -0.173 57.908 58.100 -0.033 0.000 1.274 260 Y CB 0.110 38.545 38.460 -0.041 0.000 1.143 260 Y HN 0.135 nan 8.280 nan 0.000 0.527 261 E N -0.250 120.010 120.200 0.100 0.000 2.202 261 E HA -0.343 4.007 4.350 -0.001 0.000 0.214 261 E C -0.558 176.206 176.600 0.274 0.000 1.303 261 E CA 0.863 57.372 56.400 0.183 0.000 0.714 261 E CB -1.734 28.026 29.700 0.100 0.000 1.130 261 E HN 0.727 nan 8.360 nan 0.000 0.356 262 H N -2.640 116.458 119.070 0.045 0.000 2.781 262 H HA -0.232 4.324 4.556 -0.001 0.000 0.301 262 H C 1.149 176.499 175.328 0.038 0.000 1.124 262 H CA 1.636 57.697 56.048 0.021 0.000 1.154 262 H CB -1.133 28.631 29.762 0.003 0.000 1.355 262 H HN 0.416 nan 8.280 nan 0.000 0.385 263 R N 0.159 120.743 120.500 0.140 0.000 2.312 263 R HA 0.344 4.684 4.340 -0.001 0.000 0.205 263 R C 0.857 177.195 176.300 0.063 0.000 0.904 263 R CA 0.549 56.716 56.100 0.112 0.000 1.052 263 R CB 0.999 31.367 30.300 0.114 0.000 1.014 263 R HN 0.416 nan 8.270 nan 0.000 0.503 264 G N 1.228 110.042 108.800 0.024 0.000 2.697 264 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.684 264 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.684 264 G C -0.872 173.951 174.900 -0.127 0.000 1.274 264 G CA -1.081 43.982 45.100 -0.060 0.000 0.806 264 G HN 0.030 nan 8.290 nan 0.000 0.644 265 I N 2.376 122.809 120.570 -0.228 0.000 2.385 265 I HA 0.341 4.511 4.170 -0.001 0.000 0.294 265 I C -1.790 174.139 176.117 -0.314 0.000 0.988 265 I CA -2.263 58.748 61.300 -0.481 0.000 1.265 265 I CB 2.023 39.822 38.000 -0.336 0.000 1.388 265 I HN 0.221 nan 8.210 nan 0.000 0.480 266 P HA 0.011 nan 4.420 nan 0.000 0.264 266 P C 0.739 177.960 177.300 -0.131 0.000 1.183 266 P CA 0.133 63.137 63.100 -0.161 0.000 0.763 266 P CB 0.510 32.146 31.700 -0.107 0.000 0.807 267 L N 3.339 124.495 121.223 -0.111 0.000 2.191 267 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 267 L C 2.141 178.852 176.870 -0.264 0.000 1.103 267 L CA 1.216 55.978 54.840 -0.130 0.000 0.769 267 L CB -0.771 41.247 42.059 -0.069 0.000 0.908 267 L HN 0.490 nan 8.230 nan 0.000 0.438 268 I N -3.562 116.799 120.570 -0.348 0.000 2.335 268 I HA -0.325 3.845 4.170 -0.001 0.000 0.251 268 I C 2.150 178.017 176.117 -0.417 0.000 1.129 268 I CA 1.744 62.781 61.300 -0.438 0.000 1.402 268 I CB -0.724 36.950 38.000 -0.543 0.000 1.069 268 I HN 0.132 nan 8.210 nan 0.000 0.424 269 Y N 1.077 121.284 120.300 -0.155 0.000 2.262 269 Y HA 0.016 4.566 4.550 -0.001 0.000 0.295 269 Y C 2.762 178.579 175.900 -0.138 0.000 1.121 269 Y CA 0.672 58.690 58.100 -0.137 0.000 1.144 269 Y CB -0.362 38.013 38.460 -0.141 0.000 1.043 269 Y HN -0.115 nan 8.280 nan 0.000 0.528 270 V N 0.802 120.722 119.914 0.010 0.000 2.324 270 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 270 V C 2.021 178.078 176.094 -0.062 0.000 1.060 270 V CA 2.005 64.302 62.300 -0.006 0.000 1.042 270 V CB -0.580 31.267 31.823 0.039 0.000 0.650 270 V HN 0.376 nan 8.190 nan 0.000 0.450 271 K N -0.443 119.822 120.400 -0.224 0.000 2.097 271 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 271 K C 2.310 178.793 176.600 -0.194 0.000 1.050 271 K CA 1.493 57.579 56.287 -0.336 0.000 0.938 271 K CB -0.197 31.965 32.500 -0.563 0.000 0.718 271 K HN 0.576 nan 8.250 nan 0.000 0.442 272 Q N 0.517 120.233 119.800 -0.140 0.000 2.079 272 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 272 Q C 2.169 178.118 176.000 -0.085 0.000 0.974 272 Q CA 1.218 56.961 55.803 -0.100 0.000 0.840 272 Q CB -0.136 28.574 28.738 -0.046 0.000 0.898 272 Q HN 0.315 nan 8.270 nan 0.000 0.430 273 I N 0.509 121.052 120.570 -0.046 0.000 2.163 273 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 273 I C 2.293 178.391 176.117 -0.031 0.000 1.085 273 I CA 1.019 62.297 61.300 -0.036 0.000 1.347 273 I CB -0.218 37.776 38.000 -0.010 0.000 1.044 273 I HN 0.103 nan 8.210 nan 0.000 0.408 274 S N 0.345 116.051 115.700 0.010 0.000 2.348 274 S HA -0.227 4.243 4.470 -0.001 0.000 0.221 274 S C 2.013 176.645 174.600 0.054 0.000 1.033 274 S CA 1.384 59.639 58.200 0.091 0.000 1.010 274 S CB -0.259 63.083 63.200 0.238 0.000 0.891 274 S HN 0.321 nan 8.310 nan 0.000 0.442 275 K N 0.948 121.337 120.400 -0.018 0.000 2.057 275 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 275 K C 2.350 178.876 176.600 -0.123 0.000 1.049 275 K CA 1.263 57.522 56.287 -0.047 0.000 0.931 275 K CB -0.091 32.351 32.500 -0.096 0.000 0.714 275 K HN 0.366 nan 8.250 nan 0.000 0.440 276 Q N 0.354 120.011 119.800 -0.239 0.000 2.119 276 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 276 Q C 2.153 177.974 176.000 -0.298 0.000 0.972 276 Q CA 0.981 56.465 55.803 -0.532 0.000 0.847 276 Q CB -0.052 28.213 28.738 -0.789 0.000 0.903 276 Q HN 0.342 nan 8.270 nan 0.000 0.433 277 L N 0.770 121.909 121.223 -0.140 0.000 2.017 277 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 277 L C 2.129 178.983 176.870 -0.027 0.000 1.073 277 L CA 1.468 56.272 54.840 -0.060 0.000 0.745 277 L CB -0.329 41.710 42.059 -0.033 0.000 0.894 277 L HN 0.346 nan 8.230 nan 0.000 0.432 278 L N -0.501 120.724 121.223 0.003 0.000 2.042 278 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 278 L C 2.636 179.525 176.870 0.032 0.000 1.076 278 L CA 1.123 55.988 54.840 0.041 0.000 0.749 278 L CB -0.495 41.621 42.059 0.095 0.000 0.893 278 L HN 0.319 nan 8.230 nan 0.000 0.432 279 L N -0.496 120.730 121.223 0.005 0.000 2.046 279 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 279 L C 2.662 179.581 176.870 0.081 0.000 1.077 279 L CA 1.407 56.268 54.840 0.036 0.000 0.747 279 L CB -1.010 41.055 42.059 0.010 0.000 0.896 279 L HN 0.313 nan 8.230 nan 0.000 0.432 280 G N -0.199 108.643 108.800 0.069 0.000 2.402 280 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 280 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 280 G C 1.619 176.569 174.900 0.083 0.000 1.162 280 G CA 0.430 45.601 45.100 0.118 0.000 0.777 280 G HN 0.217 nan 8.290 nan 0.000 0.539 281 L N 0.438 121.646 121.223 -0.025 0.000 2.093 281 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 281 L C 2.531 179.246 176.870 -0.258 0.000 1.085 281 L CA 1.434 56.142 54.840 -0.220 0.000 0.755 281 L CB -0.303 41.636 42.059 -0.200 0.000 0.904 281 L HN 0.261 nan 8.230 nan 0.000 0.435 282 D N -0.685 119.704 120.400 -0.019 0.000 2.144 282 D HA -0.295 4.345 4.640 -0.001 0.000 0.199 282 D C 2.096 178.466 176.300 0.117 0.000 0.984 282 D CA 1.205 55.250 54.000 0.075 0.000 0.834 282 D CB -0.082 40.779 40.800 0.100 0.000 0.955 282 D HN 0.322 nan 8.370 nan 0.000 0.465 283 Y N 0.410 120.716 120.300 0.009 0.000 2.200 283 Y HA -0.056 4.494 4.550 -0.001 0.000 0.290 283 Y C 2.154 178.081 175.900 0.045 0.000 1.137 283 Y CA 1.512 59.633 58.100 0.035 0.000 1.163 283 Y CB -0.264 38.219 38.460 0.038 0.000 0.988 283 Y HN -0.013 nan 8.280 nan 0.000 0.518 284 M N -0.957 118.630 119.600 -0.022 0.000 2.059 284 M HA -0.232 4.248 4.480 -0.001 0.000 0.259 284 M C 2.152 178.491 176.300 0.065 0.000 1.072 284 M CA 1.751 57.014 55.300 -0.062 0.000 1.117 284 M CB -0.606 31.990 32.600 -0.007 0.000 1.320 284 M HN 0.291 nan 8.290 nan 0.000 0.408 285 H N -0.003 119.113 119.070 0.076 0.000 2.256 285 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 285 H C 2.205 177.569 175.328 0.061 0.000 1.071 285 H CA 1.611 57.734 56.048 0.125 0.000 1.280 285 H CB -0.677 29.250 29.762 0.276 0.000 1.370 285 H HN 0.289 nan 8.280 nan 0.000 0.490 286 R N -0.035 120.579 120.500 0.190 0.000 2.066 286 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 286 R C 2.457 178.748 176.300 -0.016 0.000 1.131 286 R CA 1.178 57.319 56.100 0.068 0.000 0.955 286 R CB 0.072 30.412 30.300 0.068 0.000 0.851 286 R HN 0.064 nan 8.270 nan 0.000 0.432 287 R N -1.037 119.419 120.500 -0.073 0.000 2.156 287 R HA 0.090 4.430 4.340 -0.001 0.000 0.207 287 R C 1.800 177.989 176.300 -0.186 0.000 1.040 287 R CA 0.840 56.856 56.100 -0.140 0.000 1.013 287 R CB 0.143 30.333 30.300 -0.183 0.000 0.931 287 R HN 0.194 nan 8.270 nan 0.000 0.465 288 C N -1.829 117.335 119.300 -0.227 0.000 2.609 288 C HA 0.424 4.883 4.460 -0.001 0.000 0.305 288 C C 1.268 176.328 174.990 0.116 0.000 1.319 288 C CA 0.281 59.239 59.018 -0.100 0.000 1.793 288 C CB -0.059 27.559 27.740 -0.203 0.000 2.260 288 C HN 0.668 nan 8.230 nan 0.000 0.535 289 G N 1.416 110.281 108.800 0.108 0.000 2.212 289 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.255 289 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.255 289 G C -0.301 174.824 174.900 0.376 0.000 1.062 289 G CA -0.001 45.258 45.100 0.265 0.000 0.815 289 G HN 0.559 nan 8.290 nan 0.000 0.497 290 I N 0.215 120.887 120.570 0.170 0.000 2.465 290 I HA 0.530 4.700 4.170 -0.001 0.000 0.291 290 I C 0.453 176.663 176.117 0.156 0.000 1.014 290 I CA -1.181 60.131 61.300 0.020 0.000 1.093 290 I CB 1.818 39.720 38.000 -0.162 0.000 1.267 290 I HN -0.036 nan 8.210 nan 0.000 0.431 291 I N 4.637 125.253 120.570 0.077 0.000 2.412 291 I HA 0.205 4.375 4.170 -0.001 0.000 0.296 291 I C 1.136 177.318 176.117 0.109 0.000 0.987 291 I CA -0.559 60.824 61.300 0.139 0.000 1.180 291 I CB 1.712 39.756 38.000 0.074 0.000 1.340 291 I HN 0.700 nan 8.210 nan 0.000 0.455 292 H N 4.538 123.663 119.070 0.091 0.000 2.343 292 H HA -0.130 4.425 4.556 -0.001 0.000 0.303 292 H C 1.583 176.908 175.328 -0.006 0.000 1.068 292 H CA 2.507 58.571 56.048 0.027 0.000 1.359 292 H CB 0.668 30.451 29.762 0.035 0.000 1.402 292 H HN 0.943 nan 8.280 nan 0.000 0.515 293 T N -1.862 112.769 114.554 0.129 0.000 7.013 293 T HA -0.250 4.100 4.350 -0.001 0.000 0.288 293 T C 0.098 174.830 174.700 0.053 0.000 2.146 293 T CA 1.748 63.834 62.100 -0.022 0.000 3.498 293 T CB -1.961 66.827 68.868 -0.133 0.000 1.517 293 T HN 0.474 nan 8.240 nan 0.000 1.113 294 D N 0.392 120.964 120.400 0.286 0.000 3.060 294 D HA 0.389 5.028 4.640 -0.001 0.000 0.326 294 D C -0.243 176.194 176.300 0.229 0.000 1.253 294 D CA -0.620 53.522 54.000 0.237 0.000 0.737 294 D CB -0.096 40.800 40.800 0.160 0.000 1.260 294 D HN 0.555 nan 8.370 nan 0.000 0.542 295 I N 2.463 123.071 120.570 0.063 0.000 2.471 295 I HA 0.239 4.408 4.170 -0.001 0.000 0.286 295 I C 0.598 176.557 176.117 -0.264 0.000 1.079 295 I CA 0.322 61.512 61.300 -0.184 0.000 1.398 295 I CB 0.243 38.159 38.000 -0.140 0.000 1.403 295 I HN 0.295 nan 8.210 nan 0.000 0.530 296 K N 6.766 126.947 120.400 -0.364 0.000 2.642 296 K HA 0.409 4.728 4.320 -0.001 0.000 0.290 296 K C -2.804 173.581 176.600 -0.359 0.000 1.006 296 K CA -1.152 54.729 56.287 -0.677 0.000 0.869 296 K CB 1.478 33.582 32.500 -0.661 0.000 1.499 296 K HN -0.016 nan 8.250 nan 0.000 0.403 297 P HA -0.234 nan 4.420 nan 0.000 0.217 297 P C 0.527 177.776 177.300 -0.085 0.000 1.151 297 P CA 1.605 64.627 63.100 -0.130 0.000 0.849 297 P CB 0.172 31.834 31.700 -0.063 0.000 0.787 298 E N -0.225 119.939 120.200 -0.061 0.000 2.110 298 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 298 E C 1.441 178.021 176.600 -0.033 0.000 0.988 298 E CA 0.954 57.340 56.400 -0.023 0.000 0.804 298 E CB -0.760 28.950 29.700 0.016 0.000 0.745 298 E HN 0.281 nan 8.360 nan 0.000 0.458 299 N N 0.077 118.746 118.700 -0.051 0.000 2.370 299 N HA 0.032 4.771 4.740 -0.001 0.000 0.198 299 N C -0.989 174.479 175.510 -0.069 0.000 1.156 299 N CA 0.184 53.214 53.050 -0.033 0.000 0.839 299 N CB 0.836 39.340 38.487 0.028 0.000 0.989 299 N HN -0.062 nan 8.380 nan 0.000 0.468 300 V N 1.961 121.829 119.914 -0.076 0.000 2.407 300 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 300 V C 0.076 176.143 176.094 -0.046 0.000 1.018 300 V CA -0.733 61.526 62.300 -0.068 0.000 0.842 300 V CB 1.937 33.712 31.823 -0.080 0.000 0.996 300 V HN -0.014 nan 8.190 nan 0.000 0.426 301 L N 6.041 127.245 121.223 -0.032 0.000 2.344 301 L HA 0.765 5.104 4.340 -0.001 0.000 0.272 301 L C 0.126 176.988 176.870 -0.013 0.000 1.035 301 L CA -0.453 54.372 54.840 -0.026 0.000 0.807 301 L CB 1.710 43.752 42.059 -0.027 0.000 1.237 301 L HN 0.776 nan 8.230 nan 0.000 0.442 302 M N 0.632 120.222 119.600 -0.016 0.000 3.262 302 M HA 0.781 5.261 4.480 -0.001 0.000 0.297 302 M C -1.746 174.547 176.300 -0.012 0.000 1.356 302 M CA -0.612 54.683 55.300 -0.009 0.000 0.757 302 M CB 2.713 35.299 32.600 -0.024 0.000 1.851 302 M HN 0.603 nan 8.290 nan 0.000 0.428 303 E N 0.362 120.554 120.200 -0.013 0.000 2.565 303 E HA 0.238 4.587 4.350 -0.001 0.000 0.289 303 E C -2.019 174.577 176.600 -0.008 0.000 1.182 303 E CA -0.623 55.768 56.400 -0.014 0.000 0.932 303 E CB 0.502 30.198 29.700 -0.006 0.000 1.145 303 E HN 0.783 nan 8.360 nan 0.000 0.440 304 I N 2.377 122.940 120.570 -0.011 0.000 2.496 304 I HA 0.092 4.261 4.170 -0.001 0.000 0.285 304 I C 1.323 177.447 176.117 0.012 0.000 1.080 304 I CA -0.353 60.949 61.300 0.003 0.000 1.404 304 I CB 1.192 39.191 38.000 -0.001 0.000 1.403 304 I HN 0.429 nan 8.210 nan 0.000 0.539 305 V N 3.984 123.912 119.914 0.024 0.000 2.492 305 V HA 0.035 4.155 4.120 -0.001 0.000 0.241 305 V C 0.419 176.524 176.094 0.019 0.000 1.041 305 V CA 1.291 63.604 62.300 0.021 0.000 1.057 305 V CB -0.191 31.648 31.823 0.027 0.000 0.711 305 V HN 0.841 nan 8.190 nan 0.000 0.468 540 P HA -0.009 nan 4.420 nan 0.000 0.216 540 P C 0.702 178.009 177.300 0.011 0.000 1.153 540 P CA 1.274 64.383 63.100 0.015 0.000 0.858 540 P CB -0.012 31.692 31.700 0.008 0.000 0.789 541 E N -1.583 118.623 120.200 0.010 0.000 2.465 541 E HA 0.061 4.410 4.350 -0.001 0.000 0.191 541 E C 0.063 176.662 176.600 -0.002 0.000 1.053 541 E CA -0.047 56.350 56.400 -0.004 0.000 0.869 541 E CB -0.651 29.044 29.700 -0.009 0.000 0.977 541 E HN 0.174 nan 8.360 nan 0.000 0.483 542 N N 0.515 119.238 118.700 0.038 0.000 2.747 542 N HA -0.193 4.547 4.740 -0.001 0.000 0.249 542 N C -0.588 174.988 175.510 0.111 0.000 1.107 542 N CA 0.556 53.663 53.050 0.095 0.000 0.707 542 N CB -1.711 36.754 38.487 -0.036 0.000 1.054 542 N HN 0.250 nan 8.380 nan 0.000 0.555 543 L N 1.145 122.414 121.223 0.077 0.000 2.292 543 L HA 0.572 4.912 4.340 -0.001 0.000 0.284 543 L C 1.112 178.031 176.870 0.081 0.000 1.065 543 L CA -0.624 54.253 54.840 0.062 0.000 0.806 543 L CB 0.911 42.987 42.059 0.028 0.000 1.175 543 L HN 0.131 nan 8.230 nan 0.000 0.431 544 I N 0.531 121.152 120.570 0.086 0.000 3.002 544 I HA 0.727 4.897 4.170 -0.001 0.000 0.310 544 I C -1.038 175.114 176.117 0.060 0.000 1.087 544 I CA -0.967 60.371 61.300 0.064 0.000 1.017 544 I CB 2.254 40.288 38.000 0.058 0.000 1.226 544 I HN 0.473 nan 8.210 nan 0.000 0.443 545 Q N 2.788 122.623 119.800 0.059 0.000 2.331 545 Q HA 0.684 5.023 4.340 -0.001 0.000 0.272 545 Q C -1.399 174.659 176.000 0.096 0.000 1.062 545 Q CA -0.561 55.305 55.803 0.104 0.000 0.806 545 Q CB 2.510 31.303 28.738 0.093 0.000 1.312 545 Q HN 0.728 nan 8.270 nan 0.000 0.431 546 I N -1.134 119.528 120.570 0.153 0.000 2.910 546 I HA 0.720 4.889 4.170 -0.001 0.000 0.310 546 I C -1.187 175.026 176.117 0.160 0.000 1.043 546 I CA -0.564 60.799 61.300 0.105 0.000 1.053 546 I CB 2.186 40.208 38.000 0.037 0.000 1.242 546 I HN 0.444 nan 8.210 nan 0.000 0.452 547 K N 3.782 124.227 120.400 0.074 0.000 2.482 547 K HA 0.592 4.912 4.320 -0.001 0.000 0.251 547 K C -1.361 175.256 176.600 0.028 0.000 0.936 547 K CA -0.577 55.749 56.287 0.064 0.000 0.791 547 K CB 2.353 34.874 32.500 0.035 0.000 1.213 547 K HN 0.588 nan 8.250 nan 0.000 0.428 548 I N 3.008 123.599 120.570 0.035 0.000 2.452 548 I HA 0.182 4.352 4.170 -0.001 0.000 0.287 548 I C 0.322 176.461 176.117 0.036 0.000 1.079 548 I CA 0.088 61.388 61.300 -0.000 0.000 1.387 548 I CB 0.922 38.922 38.000 0.001 0.000 1.404 548 I HN 0.661 nan 8.210 nan 0.000 0.522 549 A N 4.553 127.389 122.820 0.028 0.000 2.347 549 A HA 0.560 4.880 4.320 -0.001 0.000 0.301 549 A C -0.180 177.449 177.584 0.074 0.000 1.163 549 A CA -0.446 51.591 52.037 -0.000 0.000 0.860 549 A CB 0.917 19.868 19.000 -0.082 0.000 1.367 549 A HN 0.739 nan 8.150 nan 0.000 0.461 550 D N -1.061 119.292 120.400 -0.079 0.000 3.133 550 D HA -0.122 4.518 4.640 -0.001 0.000 0.239 550 D C -0.275 175.942 176.300 -0.139 0.000 1.136 550 D CA 0.592 54.535 54.000 -0.096 0.000 0.898 550 D CB -1.205 39.578 40.800 -0.030 0.000 0.959 550 D HN 0.439 nan 8.370 nan 0.000 0.415 551 L N 1.123 122.245 121.223 -0.169 0.000 2.672 551 L HA 0.240 4.579 4.340 -0.001 0.000 0.236 551 L C 2.351 179.050 176.870 -0.284 0.000 1.186 551 L CA 0.471 55.158 54.840 -0.255 0.000 0.977 551 L CB -0.131 41.851 42.059 -0.128 0.000 1.203 551 L HN 0.446 nan 8.230 nan 0.000 0.448 552 G N -0.007 108.608 108.800 -0.310 0.000 2.471 552 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 552 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 552 G C 1.130 175.766 174.900 -0.440 0.000 1.125 552 G CA 0.279 45.086 45.100 -0.489 0.000 0.775 552 G HN 0.395 nan 8.290 nan 0.000 0.548 553 N N 0.479 119.025 118.700 -0.257 0.000 2.214 553 N HA 0.265 5.004 4.740 -0.001 0.000 0.214 553 N C 0.707 176.153 175.510 -0.107 0.000 1.132 553 N CA 0.094 53.077 53.050 -0.112 0.000 0.856 553 N CB 1.003 39.462 38.487 -0.048 0.000 1.020 553 N HN 0.285 nan 8.380 nan 0.000 0.509 554 A N 0.827 123.538 122.820 -0.182 0.000 2.332 554 A HA 0.551 4.871 4.320 -0.001 0.000 0.258 554 A C 0.768 178.342 177.584 -0.017 0.000 1.087 554 A CA -0.342 51.602 52.037 -0.154 0.000 0.802 554 A CB 0.398 19.254 19.000 -0.241 0.000 1.042 554 A HN 0.451 nan 8.150 nan 0.000 0.489 555 C N -2.042 117.185 119.300 -0.122 0.000 3.336 555 C HA 0.925 5.385 4.460 -0.001 0.000 0.352 555 C C -1.243 173.526 174.990 -0.369 0.000 1.567 555 C CA -1.358 57.502 59.018 -0.264 0.000 1.328 555 C CB -0.123 27.500 27.740 -0.196 0.000 1.922 555 C HN 0.857 nan 8.230 nan 0.000 0.439 556 W N 0.108 121.286 121.300 -0.203 0.000 2.516 556 W HA 0.559 5.219 4.660 -0.001 0.000 0.343 556 W C 1.327 177.799 176.519 -0.078 0.000 1.094 556 W CA -0.500 56.782 57.345 -0.106 0.000 1.250 556 W CB 0.439 29.769 29.460 -0.216 0.000 1.308 556 W HN 0.918 nan 8.180 nan 0.000 0.588 557 Y N 0.001 120.441 120.300 0.233 0.000 2.207 557 Y HA -0.244 4.305 4.550 -0.001 0.000 0.287 557 Y C 1.367 177.303 175.900 0.060 0.000 1.156 557 Y CA 1.836 60.013 58.100 0.128 0.000 1.182 557 Y CB -0.600 37.914 38.460 0.090 0.000 0.979 557 Y HN 0.326 nan 8.280 nan 0.000 0.521 558 D N 0.047 119.884 120.400 -0.938 0.000 2.491 558 D HA 0.124 4.764 4.640 -0.001 0.000 0.228 558 D C -0.472 175.576 176.300 -0.418 0.000 1.183 558 D CA -0.094 53.477 54.000 -0.714 0.000 0.827 558 D CB -0.157 40.074 40.800 -0.948 0.000 0.989 558 D HN 0.683 nan 8.370 nan 0.000 0.494 559 E N 0.418 120.474 120.200 -0.238 0.000 2.642 559 E HA 0.058 4.408 4.350 -0.001 0.000 0.374 559 E C -1.486 175.053 176.600 -0.100 0.000 0.961 559 E CA -0.562 55.725 56.400 -0.187 0.000 0.748 559 E CB 0.197 29.779 29.700 -0.196 0.000 1.516 559 E HN 0.025 nan 8.360 nan 0.000 0.388 560 H N 3.082 121.984 119.070 -0.280 0.000 2.620 560 H HA 0.157 4.713 4.556 -0.001 0.000 0.313 560 H C 0.204 175.492 175.328 -0.067 0.000 1.075 560 H CA -0.151 55.785 56.048 -0.187 0.000 1.397 560 H CB 0.437 30.044 29.762 -0.258 0.000 1.446 560 H HN 0.538 nan 8.280 nan 0.000 0.493 561 Y N 1.166 121.613 120.300 0.245 0.000 2.457 561 Y HA -0.022 4.527 4.550 -0.001 0.000 0.292 561 Y C 1.359 177.362 175.900 0.171 0.000 1.125 561 Y CA 0.831 59.035 58.100 0.173 0.000 1.254 561 Y CB 0.940 39.483 38.460 0.138 0.000 1.012 561 Y HN 0.496 nan 8.280 nan 0.000 0.555 562 T N -1.792 112.987 114.554 0.374 0.000 2.775 562 T HA 0.184 4.534 4.350 -0.001 0.000 0.320 562 T C -0.386 174.553 174.700 0.398 0.000 1.597 562 T CA -0.761 61.520 62.100 0.302 0.000 1.022 562 T CB 0.977 69.976 68.868 0.218 0.000 1.485 562 T HN -0.068 nan 8.240 nan 0.000 0.494 563 N N 0.705 119.605 118.700 0.332 0.000 2.254 563 N HA 0.163 4.902 4.740 -0.001 0.000 0.190 563 N C -0.149 175.460 175.510 0.165 0.000 1.107 563 N CA 0.073 53.363 53.050 0.401 0.000 0.869 563 N CB 0.623 39.327 38.487 0.362 0.000 0.983 563 N HN 0.398 nan 8.380 nan 0.000 0.487 564 S N 2.058 117.829 115.700 0.118 0.000 2.681 564 S HA 0.356 4.826 4.470 -0.001 0.000 0.313 564 S C 0.490 175.081 174.600 -0.016 0.000 1.137 564 S CA -0.467 57.764 58.200 0.051 0.000 1.045 564 S CB -0.291 62.949 63.200 0.067 0.000 1.208 564 S HN 0.229 nan 8.310 nan 0.000 0.523 565 I N -0.533 119.961 120.570 -0.127 0.000 3.145 565 I HA 0.641 4.811 4.170 -0.001 0.000 0.313 565 I C -0.808 175.226 176.117 -0.139 0.000 1.122 565 I CA -1.286 59.901 61.300 -0.187 0.000 0.987 565 I CB 1.311 39.034 38.000 -0.462 0.000 1.236 565 I HN 0.408 nan 8.210 nan 0.000 0.453 566 Q N 0.063 119.817 119.800 -0.077 0.000 2.696 566 Q HA -0.102 4.238 4.340 -0.001 0.000 0.031 566 Q C -0.974 175.087 176.000 0.102 0.000 1.551 566 Q CA 0.585 56.403 55.803 0.024 0.000 0.218 566 Q CB -0.800 27.935 28.738 -0.004 0.000 3.220 566 Q HN 0.862 nan 8.270 nan 0.000 0.312 567 T N 1.088 115.768 114.554 0.209 0.000 2.767 567 T HA 0.295 4.645 4.350 -0.001 0.000 0.288 567 T C 0.939 175.783 174.700 0.240 0.000 0.963 567 T CA -0.138 62.113 62.100 0.252 0.000 1.019 567 T CB 1.435 70.518 68.868 0.359 0.000 0.923 567 T HN 0.634 nan 8.240 nan 0.000 0.468 568 R N 3.210 123.785 120.500 0.126 0.000 2.316 568 R HA -0.322 4.018 4.340 -0.001 0.000 0.218 568 R C 1.593 177.905 176.300 0.018 0.000 1.089 568 R CA 2.725 58.856 56.100 0.053 0.000 0.737 568 R CB -0.745 29.533 30.300 -0.037 0.000 0.950 568 R HN 0.704 nan 8.270 nan 0.000 0.354 569 E N -1.607 118.465 120.200 -0.214 0.000 2.265 569 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 569 E C 1.187 177.628 176.600 -0.266 0.000 0.996 569 E CA 1.550 57.687 56.400 -0.438 0.000 0.832 569 E CB -0.065 29.049 29.700 -0.976 0.000 0.756 569 E HN 0.674 nan 8.360 nan 0.000 0.491 570 Y N -0.520 119.950 120.300 0.284 0.000 2.555 570 Y HA 0.269 4.819 4.550 -0.001 0.000 0.259 570 Y C 0.601 176.728 175.900 0.378 0.000 1.179 570 Y CA -0.567 57.741 58.100 0.347 0.000 1.230 570 Y CB 0.183 38.787 38.460 0.240 0.000 1.146 570 Y HN -0.208 nan 8.280 nan 0.000 0.526 571 R N 1.895 122.614 120.500 0.365 0.000 2.390 571 R HA 0.282 4.622 4.340 -0.001 0.000 0.291 571 R C 0.320 176.520 176.300 -0.167 0.000 1.070 571 R CA -0.081 56.087 56.100 0.114 0.000 1.014 571 R CB 0.593 30.916 30.300 0.039 0.000 1.007 571 R HN 0.258 nan 8.270 nan 0.000 0.466 572 S N 4.558 119.939 115.700 -0.532 0.000 2.632 572 S HA 0.253 4.722 4.470 -0.001 0.000 0.267 572 S C -1.669 172.293 174.600 -1.063 0.000 1.276 572 S CA -1.209 56.158 58.200 -1.387 0.000 0.998 572 S CB 1.407 64.108 63.200 -0.831 0.000 0.953 572 S HN 0.576 nan 8.310 nan 0.000 0.547 573 P HA -0.096 nan 4.420 nan 0.000 0.218 573 P C 0.730 177.753 177.300 -0.462 0.000 1.149 573 P CA 1.217 63.856 63.100 -0.768 0.000 0.817 573 P CB -0.030 31.251 31.700 -0.699 0.000 0.785 574 E N 0.172 120.150 120.200 -0.369 0.000 2.077 574 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 574 E C 2.209 178.718 176.600 -0.152 0.000 0.989 574 E CA 0.957 57.253 56.400 -0.173 0.000 0.800 574 E CB -1.438 28.248 29.700 -0.022 0.000 0.746 574 E HN 0.062 nan 8.360 nan 0.000 0.452 575 V N 0.669 120.448 119.914 -0.223 0.000 2.307 575 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 575 V C 2.134 178.151 176.094 -0.129 0.000 1.045 575 V CA 1.258 63.442 62.300 -0.193 0.000 1.024 575 V CB -0.439 31.200 31.823 -0.308 0.000 0.651 575 V HN 0.188 nan 8.190 nan 0.000 0.449 576 L N -0.845 120.236 121.223 -0.236 0.000 2.081 576 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 576 L C 1.924 178.732 176.870 -0.102 0.000 1.080 576 L CA 1.882 56.587 54.840 -0.226 0.000 0.754 576 L CB -0.667 41.103 42.059 -0.481 0.000 0.893 576 L HN 0.264 nan 8.230 nan 0.000 0.433 577 L N -0.808 120.334 121.223 -0.135 0.000 2.607 577 L HA 0.329 4.669 4.340 -0.001 0.000 0.228 577 L C 1.295 178.082 176.870 -0.139 0.000 1.123 577 L CA 0.637 55.462 54.840 -0.024 0.000 0.890 577 L CB -0.679 41.317 42.059 -0.105 0.000 1.103 577 L HN 0.338 nan 8.230 nan 0.000 0.468 578 G N -0.015 108.646 108.800 -0.232 0.000 2.295 578 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.287 578 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.287 578 G C 0.362 175.062 174.900 -0.334 0.000 1.055 578 G CA 0.338 45.106 45.100 -0.553 0.000 0.922 578 G HN 0.640 nan 8.290 nan 0.000 0.503 579 A N -0.355 122.374 122.820 -0.151 0.000 2.282 579 A HA 0.995 5.315 4.320 -0.001 0.000 0.324 579 A C -1.979 175.625 177.584 0.032 0.000 1.119 579 A CA -1.598 50.368 52.037 -0.118 0.000 0.880 579 A CB 1.082 19.980 19.000 -0.169 0.000 1.294 579 A HN 0.193 nan 8.150 nan 0.000 0.493 580 P HA 0.225 nan 4.420 nan 0.000 0.269 580 P C -0.674 176.742 177.300 0.193 0.000 1.215 580 P CA 0.169 63.291 63.100 0.036 0.000 0.780 580 P CB 0.343 32.069 31.700 0.043 0.000 0.898 581 W N -0.068 121.296 121.300 0.107 0.000 3.038 581 W HA 0.786 5.446 4.660 -0.001 0.000 0.347 581 W C -0.799 175.776 176.519 0.094 0.000 1.219 581 W CA -0.908 56.474 57.345 0.062 0.000 1.142 581 W CB 1.020 30.462 29.460 -0.029 0.000 1.484 581 W HN 0.644 nan 8.180 nan 0.000 0.586 582 G N -0.862 108.127 108.800 0.315 0.000 2.664 582 G HA2 0.295 4.255 3.960 -0.001 0.000 0.303 582 G HA3 0.295 4.255 3.960 -0.001 0.000 0.303 582 G C 0.056 174.885 174.900 -0.119 0.000 1.243 582 G CA 0.137 45.283 45.100 0.077 0.000 0.826 582 G HN 0.661 nan 8.290 nan 0.000 0.498 583 C N 0.461 119.525 119.300 -0.393 0.000 2.385 583 C HA -0.063 4.397 4.460 -0.001 0.000 0.275 583 C C 3.163 177.547 174.990 -1.010 0.000 1.199 583 C CA 1.793 60.315 59.018 -0.827 0.000 1.782 583 C CB -1.396 25.764 27.740 -0.967 0.000 2.068 583 C HN 0.967 nan 8.230 nan 0.000 0.471 584 G N 0.354 108.245 108.800 -1.515 0.000 2.517 584 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.222 584 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.222 584 G C 1.803 176.514 174.900 -0.315 0.000 1.109 584 G CA 1.228 45.631 45.100 -1.162 0.000 0.746 584 G HN 0.707 nan 8.290 nan 0.000 0.576 585 A N 1.119 123.817 122.820 -0.203 0.000 1.917 585 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 585 A C 2.104 179.719 177.584 0.052 0.000 1.182 585 A CA 2.166 54.175 52.037 -0.048 0.000 0.633 585 A CB -0.409 18.528 19.000 -0.105 0.000 0.819 585 A HN 0.312 nan 8.150 nan 0.000 0.448 586 D N -0.083 120.341 120.400 0.040 0.000 2.178 586 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 586 D C 1.830 178.238 176.300 0.179 0.000 0.974 586 D CA 0.882 54.972 54.000 0.151 0.000 0.841 586 D CB -0.245 40.724 40.800 0.282 0.000 0.953 586 D HN 0.359 nan 8.370 nan 0.000 0.478 587 I N 0.386 121.067 120.570 0.184 0.000 2.315 587 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 587 I C 2.354 178.574 176.117 0.172 0.000 1.117 587 I CA 0.611 62.029 61.300 0.197 0.000 1.404 587 I CB -1.217 36.953 38.000 0.283 0.000 1.071 587 I HN 0.275 nan 8.210 nan 0.000 0.419 588 W N 2.269 123.602 121.300 0.055 0.000 2.335 588 W HA -0.232 4.428 4.660 -0.001 0.000 0.311 588 W C 2.519 179.106 176.519 0.114 0.000 1.213 588 W CA 1.960 59.348 57.345 0.071 0.000 1.274 588 W CB -0.350 29.138 29.460 0.047 0.000 1.148 588 W HN 0.116 nan 8.180 nan 0.000 0.498 589 S N 0.553 116.464 115.700 0.352 0.000 2.370 589 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 589 S C 1.677 176.377 174.600 0.168 0.000 1.033 589 S CA 2.318 60.709 58.200 0.318 0.000 1.011 589 S CB -0.951 62.401 63.200 0.254 0.000 0.852 589 S HN 0.270 nan 8.310 nan 0.000 0.457 590 T N 2.462 117.064 114.554 0.081 0.000 2.720 590 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 590 T C 2.152 176.840 174.700 -0.020 0.000 1.037 590 T CA 1.304 63.417 62.100 0.022 0.000 1.144 590 T CB -0.565 68.313 68.868 0.017 0.000 0.864 590 T HN 0.493 nan 8.240 nan 0.000 0.444 591 A N 0.662 123.419 122.820 -0.106 0.000 1.877 591 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 591 A C 2.721 180.222 177.584 -0.138 0.000 1.186 591 A CA 1.635 53.546 52.037 -0.209 0.000 0.620 591 A CB -1.327 17.451 19.000 -0.370 0.000 0.822 591 A HN 0.643 nan 8.150 nan 0.000 0.443 592 C N -1.155 118.077 119.300 -0.114 0.000 2.425 592 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 592 C C 2.532 177.662 174.990 0.235 0.000 1.280 592 C CA 1.098 60.124 59.018 0.014 0.000 1.744 592 C CB -1.405 26.417 27.740 0.136 0.000 1.989 592 C HN 0.687 nan 8.230 nan 0.000 0.491 593 L N 1.218 122.602 121.223 0.267 0.000 2.027 593 L HA -0.029 4.311 4.340 -0.001 0.000 0.206 593 L C 2.193 179.131 176.870 0.114 0.000 1.074 593 L CA 1.847 56.817 54.840 0.217 0.000 0.745 593 L CB -0.913 41.182 42.059 0.061 0.000 0.898 593 L HN 0.321 nan 8.230 nan 0.000 0.433 594 I N -1.152 119.464 120.570 0.077 0.000 2.226 594 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 594 I C 2.410 178.545 176.117 0.029 0.000 1.100 594 I CA 1.641 62.982 61.300 0.068 0.000 1.374 594 I CB -0.450 37.609 38.000 0.098 0.000 1.057 594 I HN 0.309 nan 8.210 nan 0.000 0.413 595 F N 1.780 121.657 119.950 -0.120 0.000 2.126 595 F HA -0.276 4.250 4.527 -0.001 0.000 0.299 595 F C 2.543 178.247 175.800 -0.159 0.000 1.096 595 F CA 2.065 59.950 58.000 -0.193 0.000 1.255 595 F CB -0.223 38.620 39.000 -0.260 0.000 0.997 595 F HN 0.042 nan 8.300 nan 0.000 0.479 596 E N 0.294 120.546 120.200 0.085 0.000 2.110 596 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 596 E C 2.258 178.774 176.600 -0.141 0.000 0.988 596 E CA 1.425 57.813 56.400 -0.021 0.000 0.804 596 E CB -0.227 29.505 29.700 0.054 0.000 0.745 596 E HN 0.531 nan 8.360 nan 0.000 0.458 597 L N 0.377 121.541 121.223 -0.098 0.000 2.056 597 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 597 L C 2.489 179.274 176.870 -0.141 0.000 1.078 597 L CA 0.861 55.639 54.840 -0.104 0.000 0.749 597 L CB -0.347 41.687 42.059 -0.042 0.000 0.901 597 L HN 0.220 nan 8.230 nan 0.000 0.433 598 I N -0.209 120.254 120.570 -0.179 0.000 2.202 598 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 598 I C 2.690 178.646 176.117 -0.268 0.000 1.091 598 I CA 2.039 63.233 61.300 -0.177 0.000 1.368 598 I CB -0.443 37.413 38.000 -0.240 0.000 1.058 598 I HN 0.417 nan 8.210 nan 0.000 0.410 599 T N -2.752 111.485 114.554 -0.529 0.000 3.010 599 T HA 0.261 4.611 4.350 -0.001 0.000 0.252 599 T C 1.658 176.224 174.700 -0.223 0.000 1.047 599 T CA 0.728 62.485 62.100 -0.572 0.000 1.140 599 T CB 0.526 68.658 68.868 -1.227 0.000 0.885 599 T HN 0.511 nan 8.240 nan 0.000 0.464 600 G N 1.099 109.784 108.800 -0.190 0.000 2.213 600 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.226 600 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.226 600 G C -0.369 174.531 174.900 -0.000 0.000 0.992 600 G CA 0.092 45.150 45.100 -0.070 0.000 0.632 600 G HN 0.607 nan 8.290 nan 0.000 0.511 601 D N -0.308 120.095 120.400 0.004 0.000 2.299 601 D HA 0.610 5.249 4.640 -0.001 0.000 0.243 601 D C 0.158 176.552 176.300 0.157 0.000 0.982 601 D CA -0.541 53.531 54.000 0.120 0.000 0.924 601 D CB 1.021 41.998 40.800 0.295 0.000 1.238 601 D HN 0.043 nan 8.370 nan 0.000 0.484 602 F N 0.821 120.884 119.950 0.189 0.000 2.506 602 F HA -0.034 4.493 4.527 -0.001 0.000 0.351 602 F C 1.641 177.473 175.800 0.054 0.000 1.136 602 F CA -0.540 57.518 58.000 0.097 0.000 1.298 602 F CB 0.742 39.744 39.000 0.003 0.000 1.145 602 F HN 0.218 nan 8.300 nan 0.000 0.593 603 L N 2.543 123.768 121.223 0.002 0.000 2.044 603 L HA 0.092 4.432 4.340 -0.001 0.000 0.205 603 L C -0.064 176.379 176.870 -0.712 0.000 1.075 603 L CA 1.698 56.047 54.840 -0.818 0.000 0.747 603 L CB -0.346 40.946 42.059 -1.277 0.000 0.903 603 L HN 0.365 nan 8.230 nan 0.000 0.435 604 F N 0.269 120.172 119.950 -0.079 0.000 2.366 604 F HA 0.360 4.887 4.527 -0.001 0.000 0.366 604 F C 0.013 175.679 175.800 -0.224 0.000 1.096 604 F CA -0.776 57.160 58.000 -0.106 0.000 1.060 604 F CB 0.941 39.916 39.000 -0.041 0.000 1.282 604 F HN -0.095 nan 8.300 nan 0.000 0.450 605 E N 5.653 125.872 120.200 0.032 0.000 2.167 605 E HA 0.357 4.707 4.350 -0.001 0.000 0.247 605 E C -2.674 173.879 176.600 -0.078 0.000 0.961 605 E CA -2.714 53.643 56.400 -0.072 0.000 0.797 605 E CB 0.537 30.299 29.700 0.104 0.000 1.182 605 E HN 0.152 nan 8.360 nan 0.000 0.437 606 P HA 0.113 nan 4.420 nan 0.000 0.268 606 P C -0.869 176.413 177.300 -0.031 0.000 1.204 606 P CA 0.111 63.138 63.100 -0.122 0.000 0.768 606 P CB 0.642 32.201 31.700 -0.235 0.000 0.842 607 D N 1.647 122.089 120.400 0.069 0.000 2.671 607 D HA 0.152 4.791 4.640 -0.001 0.000 0.232 607 D C -0.776 175.621 176.300 0.161 0.000 1.114 607 D CA -0.483 53.573 54.000 0.094 0.000 0.858 607 D CB 1.876 42.751 40.800 0.125 0.000 1.544 607 D HN 0.335 nan 8.370 nan 0.000 0.471 608 E N 1.259 121.456 120.200 -0.004 0.000 2.214 608 E HA 0.650 5.000 4.350 -0.001 0.000 0.274 608 E C -0.327 175.969 176.600 -0.508 0.000 0.977 608 E CA -1.047 55.246 56.400 -0.178 0.000 0.827 608 E CB 1.930 31.539 29.700 -0.152 0.000 1.130 608 E HN 0.388 nan 8.360 nan 0.000 0.394 609 G N 0.490 108.650 108.800 -1.067 0.000 2.605 609 G HA2 0.240 4.199 3.960 -0.001 0.000 0.296 609 G HA3 0.240 4.199 3.960 -0.001 0.000 0.296 609 G C 0.194 174.708 174.900 -0.644 0.000 1.304 609 G CA -0.607 43.838 45.100 -1.090 0.000 0.941 609 G HN 0.567 nan 8.290 nan 0.000 0.475 610 H N 0.325 119.212 119.070 -0.306 0.000 2.456 610 H HA -0.099 4.456 4.556 -0.000 0.000 0.296 610 H C 2.268 177.516 175.328 -0.133 0.000 1.079 610 H CA 1.892 57.840 56.048 -0.167 0.000 1.322 610 H CB 0.280 29.985 29.762 -0.095 0.000 1.388 610 H HN 0.451 nan 8.280 nan 0.000 0.538 611 S N -0.872 114.814 115.700 -0.023 0.000 2.602 611 S HA 0.187 4.657 4.470 -0.001 0.000 0.240 611 S C -0.264 174.418 174.600 0.136 0.000 0.992 611 S CA -0.670 57.568 58.200 0.062 0.000 0.971 611 S CB -0.401 62.873 63.200 0.123 0.000 0.855 611 S HN 0.399 nan 8.310 nan 0.000 0.481 612 Y N -1.538 118.770 120.300 0.014 0.000 2.573 612 Y HA 0.638 5.188 4.550 -0.001 0.000 0.328 612 Y C -0.532 175.370 175.900 0.003 0.000 1.170 612 Y CA -1.005 57.099 58.100 0.007 0.000 1.078 612 Y CB 0.159 38.624 38.460 0.008 0.000 1.341 612 Y HN 0.113 nan 8.280 nan 0.000 0.459 613 T N -0.940 113.733 114.554 0.197 0.000 2.852 613 T HA 0.409 4.759 4.350 -0.001 0.000 0.281 613 T C 0.602 175.437 174.700 0.226 0.000 0.993 613 T CA -0.377 61.796 62.100 0.121 0.000 0.933 613 T CB 1.379 70.302 68.868 0.092 0.000 1.187 613 T HN 0.810 nan 8.240 nan 0.000 0.559 614 K N 0.058 120.539 120.400 0.134 0.000 2.097 614 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 614 K C 1.852 178.547 176.600 0.157 0.000 1.050 614 K CA 1.344 57.707 56.287 0.126 0.000 0.938 614 K CB -0.194 32.338 32.500 0.053 0.000 0.718 614 K HN 0.509 nan 8.250 nan 0.000 0.442 615 D N 1.325 121.837 120.400 0.188 0.000 2.097 615 D HA -0.149 4.491 4.640 -0.001 0.000 0.195 615 D C 1.566 177.955 176.300 0.148 0.000 0.989 615 D CA 1.138 55.262 54.000 0.206 0.000 0.827 615 D CB -0.253 40.807 40.800 0.433 0.000 0.966 615 D HN 0.135 nan 8.370 nan 0.000 0.456 616 D N 0.417 120.959 120.400 0.237 0.000 2.092 616 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 616 D C 1.671 177.983 176.300 0.020 0.000 0.994 616 D CA 1.099 55.187 54.000 0.146 0.000 0.828 616 D CB -0.357 40.546 40.800 0.170 0.000 0.963 616 D HN 0.223 nan 8.370 nan 0.000 0.450 617 D N -0.390 120.048 120.400 0.064 0.000 2.117 617 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 617 D C 1.992 178.319 176.300 0.045 0.000 0.987 617 D CA 1.009 55.001 54.000 -0.013 0.000 0.829 617 D CB -0.017 40.842 40.800 0.098 0.000 0.961 617 D HN 0.110 nan 8.370 nan 0.000 0.460 618 H N 0.422 119.460 119.070 -0.053 0.000 2.267 618 H HA -0.083 4.472 4.556 -0.001 0.000 0.297 618 H C 2.205 177.413 175.328 -0.200 0.000 1.080 618 H CA 1.526 57.504 56.048 -0.117 0.000 1.278 618 H CB -0.637 29.038 29.762 -0.144 0.000 1.365 618 H HN 0.261 nan 8.280 nan 0.000 0.489 619 I N 0.274 120.779 120.570 -0.109 0.000 2.361 619 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 619 I C 2.781 178.851 176.117 -0.078 0.000 1.133 619 I CA 0.896 62.074 61.300 -0.203 0.000 1.413 619 I CB -0.376 37.450 38.000 -0.290 0.000 1.073 619 I HN 0.261 nan 8.210 nan 0.000 0.424 620 A N 0.308 123.101 122.820 -0.045 0.000 1.898 620 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 620 A C 2.269 179.898 177.584 0.076 0.000 1.181 620 A CA 1.436 53.472 52.037 -0.002 0.000 0.620 620 A CB -0.521 18.442 19.000 -0.062 0.000 0.819 620 A HN 0.448 nan 8.150 nan 0.000 0.442 621 Q N -0.637 119.221 119.800 0.098 0.000 2.167 621 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 621 Q C 2.005 178.158 176.000 0.254 0.000 0.970 621 Q CA 1.170 57.103 55.803 0.217 0.000 0.855 621 Q CB -0.255 28.670 28.738 0.313 0.000 0.911 621 Q HN 0.732 nan 8.270 nan 0.000 0.438 622 I N 0.453 121.043 120.570 0.034 0.000 2.179 622 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 622 I C 2.152 178.325 176.117 0.093 0.000 1.088 622 I CA 1.227 62.508 61.300 -0.031 0.000 1.357 622 I CB -0.188 37.657 38.000 -0.258 0.000 1.051 622 I HN 0.203 nan 8.210 nan 0.000 0.409 623 I N 0.562 121.177 120.570 0.075 0.000 2.252 623 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 623 I C 2.346 178.529 176.117 0.110 0.000 1.102 623 I CA 1.427 62.778 61.300 0.084 0.000 1.385 623 I CB -0.362 37.741 38.000 0.172 0.000 1.064 623 I HN 0.224 nan 8.210 nan 0.000 0.414 624 E N 0.444 120.801 120.200 0.263 0.000 2.153 624 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 624 E C 2.023 178.792 176.600 0.282 0.000 0.988 624 E CA 1.158 57.805 56.400 0.412 0.000 0.811 624 E CB -0.039 29.866 29.700 0.342 0.000 0.746 624 E HN 0.354 nan 8.360 nan 0.000 0.466 625 L N -0.282 121.058 121.223 0.194 0.000 2.168 625 L HA 0.026 4.365 4.340 -0.001 0.000 0.203 625 L C 1.610 178.485 176.870 0.008 0.000 1.078 625 L CA 1.335 56.247 54.840 0.119 0.000 0.780 625 L CB 0.289 42.447 42.059 0.164 0.000 0.939 625 L HN 0.035 nan 8.230 nan 0.000 0.451 626 L N -0.654 120.568 121.223 -0.002 0.000 2.766 626 L HA 0.497 4.836 4.340 -0.001 0.000 0.242 626 L C 0.856 177.613 176.870 -0.187 0.000 1.136 626 L CA 0.072 54.879 54.840 -0.056 0.000 0.933 626 L CB -0.324 41.769 42.059 0.057 0.000 1.241 626 L HN 0.384 nan 8.230 nan 0.000 0.522 627 G N 0.586 109.154 108.800 -0.387 0.000 2.757 627 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.638 627 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.638 627 G C -0.448 174.310 174.900 -0.236 0.000 1.344 627 G CA -0.950 43.779 45.100 -0.619 0.000 0.855 627 G HN 0.036 nan 8.290 nan 0.000 0.537 628 E N -0.393 119.732 120.200 -0.124 0.000 2.508 628 E HA 0.125 4.475 4.350 -0.001 0.000 0.266 628 E C 1.189 177.783 176.600 -0.010 0.000 1.010 628 E CA 0.163 56.578 56.400 0.026 0.000 0.955 628 E CB 0.245 29.987 29.700 0.069 0.000 0.946 628 E HN 0.482 nan 8.360 nan 0.000 0.454 629 L N 4.167 125.388 121.223 -0.004 0.000 2.439 629 L HA 0.172 4.512 4.340 -0.001 0.000 0.269 629 L C -1.800 175.033 176.870 -0.060 0.000 1.179 629 L CA -1.745 53.066 54.840 -0.048 0.000 0.828 629 L CB -0.076 41.925 42.059 -0.097 0.000 1.106 629 L HN 0.229 nan 8.230 nan 0.000 0.467 630 P HA 0.016 nan 4.420 nan 0.000 0.269 630 P C 0.404 177.683 177.300 -0.036 0.000 1.215 630 P CA -0.228 62.864 63.100 -0.014 0.000 0.780 630 P CB 0.690 32.407 31.700 0.028 0.000 0.898 631 S N 0.695 116.381 115.700 -0.023 0.000 2.447 631 S HA -0.222 4.248 4.470 -0.001 0.000 0.233 631 S C 1.840 176.418 174.600 -0.036 0.000 1.006 631 S CA 0.560 58.730 58.200 -0.051 0.000 0.957 631 S CB -1.294 61.887 63.200 -0.032 0.000 0.773 631 S HN 0.513 nan 8.310 nan 0.000 0.507 632 Y N 2.490 122.730 120.300 -0.101 0.000 2.181 632 Y HA -0.036 4.514 4.550 -0.001 0.000 0.288 632 Y C 1.878 177.713 175.900 -0.109 0.000 1.146 632 Y CA 1.393 59.432 58.100 -0.102 0.000 1.164 632 Y CB -0.423 37.970 38.460 -0.111 0.000 0.982 632 Y HN 0.215 nan 8.280 nan 0.000 0.515 633 L N -0.614 120.522 121.223 -0.143 0.000 2.005 633 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 633 L C 2.499 179.208 176.870 -0.267 0.000 1.072 633 L CA 1.314 56.011 54.840 -0.237 0.000 0.744 633 L CB -0.790 41.190 42.059 -0.132 0.000 0.895 633 L HN 0.264 nan 8.230 nan 0.000 0.433 634 L N -0.438 120.636 121.223 -0.250 0.000 2.043 634 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 634 L C 2.839 179.582 176.870 -0.212 0.000 1.075 634 L CA 1.402 56.075 54.840 -0.278 0.000 0.752 634 L CB -0.584 41.279 42.059 -0.326 0.000 0.891 634 L HN 0.276 nan 8.230 nan 0.000 0.432 635 R N 0.729 121.103 120.500 -0.210 0.000 2.062 635 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 635 R C 1.648 177.819 176.300 -0.215 0.000 1.136 635 R CA 1.996 57.987 56.100 -0.182 0.000 0.948 635 R CB -0.056 30.151 30.300 -0.155 0.000 0.845 635 R HN 0.362 nan 8.270 nan 0.000 0.430 636 N N -0.609 117.887 118.700 -0.341 0.000 2.398 636 N HA 0.073 4.813 4.740 -0.001 0.000 0.188 636 N C -0.220 175.135 175.510 -0.258 0.000 1.122 636 N CA 0.529 53.384 53.050 -0.325 0.000 0.866 636 N CB 0.996 39.181 38.487 -0.503 0.000 0.970 636 N HN 0.193 nan 8.380 nan 0.000 0.462 637 G N 0.514 109.178 108.800 -0.227 0.000 2.391 637 G HA2 0.061 4.021 3.960 -0.001 0.000 0.305 637 G HA3 0.061 4.021 3.960 -0.001 0.000 0.305 637 G C 0.624 175.441 174.900 -0.138 0.000 1.072 637 G CA -0.485 44.503 45.100 -0.186 0.000 1.016 637 G HN 0.129 nan 8.290 nan 0.000 0.418 638 K N 1.856 122.113 120.400 -0.237 0.000 2.089 638 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 638 K C 0.915 177.565 176.600 0.083 0.000 1.048 638 K CA 1.605 57.797 56.287 -0.158 0.000 0.926 638 K CB -0.092 32.219 32.500 -0.314 0.000 0.714 638 K HN 0.800 nan 8.250 nan 0.000 0.448 639 Y N 0.367 120.735 120.300 0.113 0.000 2.461 639 Y HA 0.040 4.590 4.550 -0.001 0.000 0.277 639 Y C 2.048 178.124 175.900 0.293 0.000 1.182 639 Y CA -0.613 57.591 58.100 0.173 0.000 1.276 639 Y CB -0.070 38.580 38.460 0.316 0.000 1.087 639 Y HN 0.030 nan 8.280 nan 0.000 0.519 640 T N 0.287 115.039 114.554 0.330 0.000 2.635 640 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 640 T C 2.052 176.982 174.700 0.384 0.000 1.040 640 T CA 1.328 63.635 62.100 0.344 0.000 1.156 640 T CB -0.136 68.776 68.868 0.074 0.000 0.863 640 T HN 0.333 nan 8.240 nan 0.000 0.430 641 R N 0.908 121.534 120.500 0.210 0.000 2.117 641 R HA -0.091 4.249 4.340 -0.001 0.000 0.243 641 R C 2.582 178.937 176.300 0.092 0.000 1.143 641 R CA 1.541 57.726 56.100 0.143 0.000 0.968 641 R CB -1.509 28.839 30.300 0.081 0.000 0.863 641 R HN 0.441 nan 8.270 nan 0.000 0.444 642 T N 0.675 115.241 114.554 0.020 0.000 2.746 642 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 642 T C 1.537 176.018 174.700 -0.365 0.000 1.039 642 T CA 1.440 63.386 62.100 -0.257 0.000 1.142 642 T CB -0.184 68.367 68.868 -0.529 0.000 0.866 642 T HN 0.200 nan 8.240 nan 0.000 0.444 643 F N -0.738 119.265 119.950 0.088 0.000 2.582 643 F HA 0.389 4.916 4.527 -0.000 0.000 0.290 643 F C 0.351 175.981 175.800 -0.283 0.000 1.115 643 F CA -0.477 57.464 58.000 -0.099 0.000 1.445 643 F CB 0.104 39.021 39.000 -0.138 0.000 1.126 643 F HN 0.018 nan 8.300 nan 0.000 0.574 644 F N 1.025 121.084 119.950 0.182 0.000 2.480 644 F HA 0.350 4.877 4.527 -0.001 0.000 0.329 644 F C 0.163 175.999 175.800 0.059 0.000 1.091 644 F CA -1.680 56.384 58.000 0.106 0.000 0.972 644 F CB 0.753 39.810 39.000 0.094 0.000 1.150 644 F HN -0.164 nan 8.300 nan 0.000 0.467 645 N N -0.644 118.175 118.700 0.198 0.000 2.478 645 N HA 0.287 5.026 4.740 -0.001 0.000 0.275 645 N C 0.545 176.127 175.510 0.119 0.000 1.221 645 N CA -0.583 52.538 53.050 0.118 0.000 0.979 645 N CB 0.423 38.951 38.487 0.068 0.000 1.202 645 N HN 0.398 nan 8.380 nan 0.000 0.564 646 S N -0.864 114.881 115.700 0.075 0.000 2.372 646 S HA -0.265 4.204 4.470 -0.001 0.000 0.227 646 S C 2.194 176.831 174.600 0.062 0.000 1.044 646 S CA 2.190 60.425 58.200 0.058 0.000 1.050 646 S CB -0.932 62.291 63.200 0.039 0.000 0.901 646 S HN 0.780 nan 8.310 nan 0.000 0.447 647 R N 0.788 121.327 120.500 0.063 0.000 2.397 647 R HA 0.227 4.566 4.340 -0.001 0.000 0.213 647 R C 1.932 178.283 176.300 0.085 0.000 1.102 647 R CA 1.718 57.854 56.100 0.061 0.000 1.040 647 R CB -1.910 28.422 30.300 0.053 0.000 0.844 647 R HN 0.913 nan 8.270 nan 0.000 0.478 648 G N -1.554 107.318 108.800 0.119 0.000 2.267 648 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.257 648 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.257 648 G C 0.254 175.331 174.900 0.294 0.000 0.998 648 G CA 0.354 45.550 45.100 0.160 0.000 0.620 648 G HN 0.496 nan 8.290 nan 0.000 0.529 649 L N 0.162 121.512 121.223 0.212 0.000 2.466 649 L HA 0.636 4.976 4.340 -0.001 0.000 0.257 649 L C 0.854 177.788 176.870 0.108 0.000 1.189 649 L CA -0.653 54.295 54.840 0.180 0.000 0.813 649 L CB 0.565 42.673 42.059 0.083 0.000 1.118 649 L HN 0.170 nan 8.230 nan 0.000 0.471 650 L N 2.440 123.623 121.223 -0.067 0.000 2.363 650 L HA 0.209 4.549 4.340 -0.001 0.000 0.286 650 L C 1.549 178.331 176.870 -0.147 0.000 1.106 650 L CA 0.363 54.998 54.840 -0.341 0.000 0.859 650 L CB -0.049 41.796 42.059 -0.357 0.000 1.223 650 L HN 0.628 nan 8.230 nan 0.000 0.446 651 R N 2.600 123.036 120.500 -0.108 0.000 2.136 651 R HA -0.236 4.103 4.340 -0.001 0.000 0.242 651 R C 0.758 177.043 176.300 -0.025 0.000 1.131 651 R CA 2.116 58.191 56.100 -0.041 0.000 0.937 651 R CB -0.634 29.649 30.300 -0.028 0.000 0.863 651 R HN 0.638 nan 8.270 nan 0.000 0.435 652 N N 0.291 118.979 118.700 -0.021 0.000 2.446 652 N HA 0.068 4.807 4.740 -0.001 0.000 0.179 652 N C 0.028 175.541 175.510 0.005 0.000 1.054 652 N CA 0.597 53.664 53.050 0.029 0.000 0.905 652 N CB 0.422 38.962 38.487 0.088 0.000 0.973 652 N HN 0.200 nan 8.380 nan 0.000 0.448 653 I N 1.199 121.730 120.570 -0.065 0.000 2.405 653 I HA 0.188 4.357 4.170 -0.001 0.000 0.280 653 I C 0.906 176.976 176.117 -0.079 0.000 1.027 653 I CA -0.094 61.136 61.300 -0.116 0.000 1.161 653 I CB 1.109 39.002 38.000 -0.177 0.000 1.300 653 I HN -0.167 nan 8.210 nan 0.000 0.463 654 S N 5.278 120.945 115.700 -0.054 0.000 2.396 654 S HA 0.021 4.490 4.470 -0.001 0.000 0.204 654 S C 0.750 175.322 174.600 -0.046 0.000 1.060 654 S CA 0.554 58.732 58.200 -0.037 0.000 1.098 654 S CB -0.071 63.115 63.200 -0.023 0.000 1.022 654 S HN 0.553 nan 8.310 nan 0.000 0.413 655 K N 1.554 121.923 120.400 -0.052 0.000 2.550 655 K HA 0.097 4.416 4.320 -0.001 0.000 0.280 655 K C -0.863 175.698 176.600 -0.064 0.000 0.987 655 K CA 0.686 56.936 56.287 -0.062 0.000 1.048 655 K CB -0.000 32.464 32.500 -0.059 0.000 0.879 655 K HN 0.292 nan 8.250 nan 0.000 0.491 656 L N 3.640 124.812 121.223 -0.085 0.000 2.490 656 L HA 0.211 4.550 4.340 -0.001 0.000 0.261 656 L C -0.636 176.117 176.870 -0.194 0.000 1.232 656 L CA -0.472 54.333 54.840 -0.058 0.000 0.892 656 L CB 1.127 43.193 42.059 0.012 0.000 1.085 656 L HN 0.488 nan 8.230 nan 0.000 0.491 657 K N 1.833 122.166 120.400 -0.111 0.000 2.185 657 K HA 0.541 4.860 4.320 -0.001 0.000 0.271 657 K C -0.733 175.920 176.600 0.088 0.000 1.013 657 K CA -0.271 55.926 56.287 -0.150 0.000 0.943 657 K CB 1.418 33.866 32.500 -0.086 0.000 0.998 657 K HN 0.181 nan 8.250 nan 0.000 0.468 658 F N 1.374 121.379 119.950 0.091 0.000 2.404 658 F HA 0.234 4.760 4.527 -0.001 0.000 0.339 658 F C -0.051 175.901 175.800 0.253 0.000 1.105 658 F CA -0.880 57.210 58.000 0.149 0.000 1.087 658 F CB 0.975 40.043 39.000 0.113 0.000 1.143 658 F HN 0.485 nan 8.300 nan 0.000 0.491 659 W N 7.340 128.784 121.300 0.240 0.000 2.258 659 W HA 0.409 5.068 4.660 -0.001 0.000 0.287 659 W C -2.883 173.694 176.519 0.096 0.000 1.024 659 W CA -3.260 54.169 57.345 0.139 0.000 1.377 659 W CB 0.389 29.917 29.460 0.115 0.000 1.351 659 W HN 0.211 nan 8.180 nan 0.000 0.334 660 P HA -0.136 nan 4.420 nan 0.000 0.269 660 P C 1.164 178.351 177.300 -0.190 0.000 1.205 660 P CA 0.046 63.127 63.100 -0.032 0.000 0.780 660 P CB 0.802 32.504 31.700 0.002 0.000 0.858 661 L N 2.147 123.265 121.223 -0.175 0.000 2.042 661 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 661 L C 2.097 178.854 176.870 -0.187 0.000 1.076 661 L CA 1.936 56.648 54.840 -0.213 0.000 0.749 661 L CB -1.175 40.768 42.059 -0.193 0.000 0.893 661 L HN 0.476 nan 8.230 nan 0.000 0.432 662 E N -0.843 119.274 120.200 -0.138 0.000 2.077 662 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 662 E C 1.661 178.213 176.600 -0.081 0.000 0.989 662 E CA 1.592 57.934 56.400 -0.096 0.000 0.800 662 E CB -0.015 29.652 29.700 -0.055 0.000 0.746 662 E HN 0.560 nan 8.360 nan 0.000 0.452 663 D N -0.190 120.139 120.400 -0.119 0.000 2.117 663 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 663 D C 2.007 178.133 176.300 -0.289 0.000 0.987 663 D CA 0.958 54.905 54.000 -0.088 0.000 0.829 663 D CB -0.144 40.675 40.800 0.031 0.000 0.961 663 D HN 0.076 nan 8.370 nan 0.000 0.460 664 V N 0.779 120.267 119.914 -0.711 0.000 2.261 664 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 664 V C 2.579 178.643 176.094 -0.050 0.000 1.047 664 V CA 1.290 63.110 62.300 -0.800 0.000 1.015 664 V CB -0.589 30.843 31.823 -0.652 0.000 0.642 664 V HN 0.217 nan 8.190 nan 0.000 0.446 665 L N -0.555 120.722 121.223 0.091 0.000 2.079 665 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 665 L C 2.603 179.706 176.870 0.388 0.000 1.081 665 L CA 2.018 57.060 54.840 0.337 0.000 0.752 665 L CB -0.896 41.178 42.059 0.025 0.000 0.896 665 L HN 0.354 nan 8.230 nan 0.000 0.433 666 T N -0.836 113.833 114.554 0.191 0.000 2.735 666 T HA -0.119 4.231 4.350 -0.001 0.000 0.256 666 T C 1.778 176.572 174.700 0.155 0.000 1.042 666 T CA 1.268 63.474 62.100 0.178 0.000 1.147 666 T CB 0.022 68.964 68.868 0.123 0.000 0.865 666 T HN 0.363 nan 8.240 nan 0.000 0.421 667 E N 0.660 120.961 120.200 0.170 0.000 2.046 667 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 667 E C 2.233 178.928 176.600 0.158 0.000 0.982 667 E CA 0.876 57.403 56.400 0.211 0.000 0.800 667 E CB 0.003 29.942 29.700 0.399 0.000 0.756 667 E HN 0.296 nan 8.360 nan 0.000 0.449 668 K N -0.103 120.365 120.400 0.114 0.000 2.137 668 K HA -0.040 4.280 4.320 -0.001 0.000 0.202 668 K C 1.058 177.404 176.600 -0.423 0.000 1.052 668 K CA 0.817 57.024 56.287 -0.135 0.000 0.961 668 K CB 0.221 32.580 32.500 -0.235 0.000 0.741 668 K HN 0.124 nan 8.250 nan 0.000 0.452 669 Y N 0.743 121.095 120.300 0.086 0.000 2.467 669 Y HA 0.203 4.752 4.550 -0.001 0.000 0.250 669 Y C -0.087 175.723 175.900 -0.151 0.000 1.155 669 Y CA -0.449 57.647 58.100 -0.007 0.000 1.249 669 Y CB 0.934 39.452 38.460 0.097 0.000 1.146 669 Y HN -0.101 nan 8.280 nan 0.000 0.524 670 K N -0.794 119.632 120.400 0.043 0.000 3.160 670 K HA -0.231 4.089 4.320 -0.001 0.000 0.280 670 K C -0.716 175.858 176.600 -0.042 0.000 1.154 670 K CA 0.542 56.824 56.287 -0.010 0.000 0.822 670 K CB -2.725 29.737 32.500 -0.063 0.000 1.239 670 K HN 0.326 nan 8.250 nan 0.000 0.489 671 F N 1.695 121.688 119.950 0.072 0.000 2.418 671 F HA 0.075 4.601 4.527 -0.001 0.000 0.341 671 F C 1.786 177.608 175.800 0.037 0.000 1.120 671 F CA 0.250 58.278 58.000 0.045 0.000 1.232 671 F CB 0.585 39.599 39.000 0.023 0.000 1.175 671 F HN 0.099 nan 8.300 nan 0.000 0.569 672 S N 2.181 118.019 115.700 0.230 0.000 2.589 672 S HA 0.064 4.534 4.470 -0.001 0.000 0.265 672 S C 1.220 175.898 174.600 0.130 0.000 1.342 672 S CA -0.643 57.641 58.200 0.140 0.000 1.005 672 S CB 0.899 64.166 63.200 0.112 0.000 0.909 672 S HN 0.825 nan 8.310 nan 0.000 0.555 673 K N 0.567 121.021 120.400 0.089 0.000 2.103 673 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 673 K C 1.242 177.873 176.600 0.052 0.000 1.048 673 K CA 1.921 58.248 56.287 0.067 0.000 0.930 673 K CB -0.335 32.197 32.500 0.054 0.000 0.716 673 K HN 0.693 nan 8.250 nan 0.000 0.444 674 D N 0.381 120.816 120.400 0.058 0.000 2.097 674 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 674 D C 1.809 178.137 176.300 0.047 0.000 0.984 674 D CA 1.101 55.132 54.000 0.051 0.000 0.826 674 D CB -0.005 40.829 40.800 0.057 0.000 0.973 674 D HN 0.403 nan 8.370 nan 0.000 0.460 675 E N 0.702 120.946 120.200 0.074 0.000 2.051 675 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 675 E C 2.067 178.607 176.600 -0.101 0.000 0.991 675 E CA 1.069 57.506 56.400 0.060 0.000 0.799 675 E CB 0.025 29.845 29.700 0.199 0.000 0.748 675 E HN 0.143 nan 8.360 nan 0.000 0.449 676 A N 1.196 123.978 122.820 -0.065 0.000 1.908 676 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 676 A C 2.032 179.524 177.584 -0.154 0.000 1.181 676 A CA 1.769 53.709 52.037 -0.161 0.000 0.627 676 A CB -0.414 18.574 19.000 -0.019 0.000 0.818 676 A HN 0.141 nan 8.150 nan 0.000 0.445 677 K N -0.817 119.541 120.400 -0.069 0.000 2.097 677 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 677 K C 2.139 178.710 176.600 -0.050 0.000 1.049 677 K CA 1.516 57.774 56.287 -0.047 0.000 0.933 677 K CB -0.106 32.392 32.500 -0.004 0.000 0.717 677 K HN 0.714 nan 8.250 nan 0.000 0.442 678 E N 1.037 121.204 120.200 -0.054 0.000 2.047 678 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 678 E C 1.988 178.456 176.600 -0.219 0.000 0.987 678 E CA 0.844 57.236 56.400 -0.013 0.000 0.799 678 E CB 0.032 29.768 29.700 0.061 0.000 0.752 678 E HN 0.197 nan 8.360 nan 0.000 0.449 679 I N 0.509 120.766 120.570 -0.522 0.000 2.208 679 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 679 I C 2.658 178.522 176.117 -0.422 0.000 1.097 679 I CA 1.082 61.905 61.300 -0.795 0.000 1.363 679 I CB -0.277 37.158 38.000 -0.943 0.000 1.051 679 I HN 0.149 nan 8.210 nan 0.000 0.413 680 S N 0.344 115.871 115.700 -0.288 0.000 2.383 680 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 680 S C 1.654 176.186 174.600 -0.114 0.000 1.026 680 S CA 1.455 59.539 58.200 -0.193 0.000 0.981 680 S CB -0.254 62.857 63.200 -0.148 0.000 0.818 680 S HN 0.374 nan 8.310 nan 0.000 0.472 681 D N 0.084 120.467 120.400 -0.028 0.000 2.264 681 D HA -0.031 4.608 4.640 -0.001 0.000 0.208 681 D C 1.354 177.766 176.300 0.187 0.000 0.966 681 D CA 0.626 54.703 54.000 0.127 0.000 0.864 681 D CB -0.223 40.751 40.800 0.290 0.000 0.933 681 D HN 0.503 nan 8.370 nan 0.000 0.499 682 F N 0.873 120.627 119.950 -0.327 0.000 2.220 682 F HA 0.090 4.616 4.527 -0.001 0.000 0.290 682 F C 1.963 177.582 175.800 -0.302 0.000 1.080 682 F CA 0.729 58.344 58.000 -0.642 0.000 1.318 682 F CB -0.265 38.217 39.000 -0.863 0.000 1.063 682 F HN -0.184 nan 8.300 nan 0.000 0.498 683 L N -0.882 120.081 121.223 -0.433 0.000 2.209 683 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 683 L C 2.421 179.113 176.870 -0.296 0.000 1.094 683 L CA 0.825 55.390 54.840 -0.459 0.000 0.790 683 L CB -0.908 40.942 42.059 -0.350 0.000 0.932 683 L HN 0.029 nan 8.230 nan 0.000 0.447 684 S N 0.611 116.193 115.700 -0.196 0.000 2.365 684 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 684 S C -0.458 174.097 174.600 -0.076 0.000 1.039 684 S CA 1.707 59.830 58.200 -0.128 0.000 1.033 684 S CB -1.108 62.038 63.200 -0.090 0.000 0.887 684 S HN 0.310 nan 8.310 nan 0.000 0.447 685 P HA 0.016 nan 4.420 nan 0.000 0.220 685 P C 1.243 178.564 177.300 0.035 0.000 1.148 685 P CA 0.984 64.107 63.100 0.038 0.000 0.803 685 P CB -0.076 31.708 31.700 0.139 0.000 0.782 686 M N -1.689 117.870 119.600 -0.068 0.000 2.288 686 M HA -0.014 4.466 4.480 -0.001 0.000 0.266 686 M C 1.342 177.621 176.300 -0.035 0.000 1.072 686 M CA 1.352 56.620 55.300 -0.053 0.000 1.132 686 M CB -0.444 32.032 32.600 -0.205 0.000 1.386 686 M HN -0.088 nan 8.290 nan 0.000 0.432 687 L N 0.194 121.337 121.223 -0.133 0.000 2.629 687 L HA 0.083 4.423 4.340 -0.001 0.000 0.230 687 L C 0.702 177.682 176.870 0.183 0.000 1.151 687 L CA -0.439 54.287 54.840 -0.190 0.000 0.924 687 L CB -0.474 41.370 42.059 -0.358 0.000 1.137 687 L HN 0.179 nan 8.230 nan 0.000 0.457 688 Q N 1.229 121.137 119.800 0.181 0.000 2.262 688 Q HA -0.053 4.286 4.340 -0.001 0.000 0.298 688 Q C 0.901 177.059 176.000 0.264 0.000 1.083 688 Q CA 0.687 56.597 55.803 0.178 0.000 0.962 688 Q CB 0.721 29.546 28.738 0.144 0.000 1.104 688 Q HN 0.340 nan 8.270 nan 0.000 0.376 689 L N 2.032 123.370 121.223 0.192 0.000 2.046 689 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 689 L C 0.938 177.848 176.870 0.066 0.000 1.077 689 L CA 0.889 55.806 54.840 0.129 0.000 0.747 689 L CB -0.238 41.857 42.059 0.060 0.000 0.896 689 L HN 0.698 nan 8.230 nan 0.000 0.432 690 D N 1.013 121.446 120.400 0.054 0.000 2.352 690 D HA 0.047 4.687 4.640 -0.001 0.000 0.245 690 D C -1.514 174.799 176.300 0.022 0.000 1.224 690 D CA -2.024 51.980 54.000 0.008 0.000 0.879 690 D CB 1.383 42.139 40.800 -0.075 0.000 1.057 690 D HN 0.011 nan 8.370 nan 0.000 0.491 691 P HA -0.128 nan 4.420 nan 0.000 0.223 691 P C 0.918 178.313 177.300 0.158 0.000 1.144 691 P CA 0.687 63.859 63.100 0.120 0.000 0.783 691 P CB 0.376 32.165 31.700 0.149 0.000 0.771 692 R N 0.128 120.532 120.500 -0.159 0.000 2.240 692 R HA 0.074 4.414 4.340 -0.001 0.000 0.203 692 R C 1.793 178.100 176.300 0.010 0.000 1.011 692 R CA 0.796 56.714 56.100 -0.303 0.000 1.007 692 R CB -0.055 29.674 30.300 -0.952 0.000 0.911 692 R HN 0.263 nan 8.270 nan 0.000 0.468 693 K N 0.122 120.543 120.400 0.035 0.000 2.374 693 K HA 0.116 4.435 4.320 -0.001 0.000 0.202 693 K C 0.258 176.954 176.600 0.161 0.000 1.040 693 K CA -0.274 56.050 56.287 0.062 0.000 1.085 693 K CB 0.773 33.271 32.500 -0.003 0.000 0.873 693 K HN -0.064 nan 8.250 nan 0.000 0.539 694 R N 1.846 122.535 120.500 0.315 0.000 2.489 694 R HA 0.150 4.490 4.340 -0.001 0.000 0.287 694 R C -0.397 176.143 176.300 0.401 0.000 1.053 694 R CA -0.081 56.251 56.100 0.387 0.000 1.036 694 R CB 0.475 31.060 30.300 0.476 0.000 0.966 694 R HN 0.078 nan 8.270 nan 0.000 0.432 695 A N 4.324 127.297 122.820 0.255 0.000 2.445 695 A HA 0.077 4.397 4.320 -0.001 0.000 0.242 695 A C -0.273 177.443 177.584 0.221 0.000 1.075 695 A CA -0.383 51.745 52.037 0.152 0.000 0.777 695 A CB 0.202 19.287 19.000 0.143 0.000 1.013 695 A HN 0.898 nan 8.150 nan 0.000 0.493 696 D N 1.135 121.514 120.400 -0.034 0.000 2.312 696 D HA 0.411 5.051 4.640 -0.001 0.000 0.248 696 D C 0.994 177.383 176.300 0.149 0.000 1.086 696 D CA 0.105 54.116 54.000 0.019 0.000 0.948 696 D CB 1.465 41.987 40.800 -0.463 0.000 1.162 696 D HN 0.391 nan 8.370 nan 0.000 0.446 697 A N 1.677 124.650 122.820 0.256 0.000 1.908 697 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 697 A C 2.103 179.752 177.584 0.108 0.000 1.181 697 A CA 2.155 54.293 52.037 0.168 0.000 0.627 697 A CB -1.426 17.666 19.000 0.154 0.000 0.818 697 A HN 0.739 nan 8.150 nan 0.000 0.445 698 G N -0.525 108.328 108.800 0.088 0.000 2.491 698 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 698 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 698 G C 1.588 176.511 174.900 0.037 0.000 1.180 698 G CA 1.374 46.508 45.100 0.057 0.000 0.774 698 G HN 0.765 nan 8.290 nan 0.000 0.562 699 G N 0.693 109.503 108.800 0.015 0.000 2.442 699 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 699 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 699 G C 1.771 176.683 174.900 0.019 0.000 1.141 699 G CA 0.694 45.793 45.100 -0.001 0.000 0.763 699 G HN 0.430 nan 8.290 nan 0.000 0.554 700 L N 0.515 121.780 121.223 0.070 0.000 2.362 700 L HA -0.022 4.317 4.340 -0.001 0.000 0.219 700 L C 2.760 179.762 176.870 0.219 0.000 1.134 700 L CA -0.069 54.864 54.840 0.156 0.000 0.807 700 L CB -0.132 42.018 42.059 0.152 0.000 0.927 700 L HN 0.075 nan 8.230 nan 0.000 0.447 701 V N 0.058 120.049 119.914 0.128 0.000 2.594 701 V HA -0.218 3.901 4.120 -0.001 0.000 0.253 701 V C 1.661 177.789 176.094 0.056 0.000 1.069 701 V CA 1.402 63.759 62.300 0.095 0.000 1.082 701 V CB -0.571 31.282 31.823 0.049 0.000 0.680 701 V HN 0.574 nan 8.190 nan 0.000 0.469 702 N N -1.178 117.544 118.700 0.036 0.000 2.383 702 N HA -0.030 4.710 4.740 -0.001 0.000 0.192 702 N C 0.727 176.212 175.510 -0.042 0.000 1.141 702 N CA 0.117 53.157 53.050 -0.018 0.000 0.851 702 N CB -0.300 38.159 38.487 -0.047 0.000 0.976 702 N HN 0.547 nan 8.380 nan 0.000 0.465 703 H N 2.969 122.004 119.070 -0.058 0.000 2.848 703 H HA 0.041 4.597 4.556 -0.001 0.000 0.341 703 H C -1.268 174.017 175.328 -0.072 0.000 1.060 703 H CA -0.892 55.115 56.048 -0.069 0.000 1.444 703 H CB 1.520 31.342 29.762 0.100 0.000 1.446 703 H HN -0.032 nan 8.280 nan 0.000 0.583 704 P HA -0.174 nan 4.420 nan 0.000 0.219 704 P C 1.479 178.818 177.300 0.065 0.000 1.146 704 P CA 0.985 64.018 63.100 -0.112 0.000 0.808 704 P CB -0.164 31.442 31.700 -0.157 0.000 0.779 705 W N 0.766 122.112 121.300 0.077 0.000 2.465 705 W HA -0.018 4.641 4.660 -0.001 0.000 0.268 705 W C 1.602 177.970 176.519 -0.252 0.000 1.242 705 W CA 1.047 58.320 57.345 -0.120 0.000 1.248 705 W CB -0.533 28.761 29.460 -0.278 0.000 1.118 705 W HN -0.181 nan 8.180 nan 0.000 0.587 706 L N 0.755 121.845 121.223 -0.222 0.000 2.640 706 L HA 0.098 4.438 4.340 -0.001 0.000 0.230 706 L C 1.956 178.698 176.870 -0.214 0.000 1.123 706 L CA 0.115 54.766 54.840 -0.316 0.000 0.900 706 L CB -0.472 41.447 42.059 -0.234 0.000 1.146 706 L HN -0.259 nan 8.230 nan 0.000 0.484 707 K N 1.444 121.746 120.400 -0.162 0.000 2.362 707 K HA -0.149 4.171 4.320 -0.001 0.000 0.200 707 K C 1.177 177.693 176.600 -0.140 0.000 1.046 707 K CA 1.287 57.499 56.287 -0.125 0.000 0.952 707 K CB -0.033 32.410 32.500 -0.095 0.000 0.753 707 K HN 0.356 nan 8.250 nan 0.000 0.466 708 D N -1.289 118.996 120.400 -0.192 0.000 2.424 708 D HA 0.020 4.659 4.640 -0.001 0.000 0.220 708 D C -0.605 175.566 176.300 -0.216 0.000 1.150 708 D CA -0.219 53.670 54.000 -0.184 0.000 0.831 708 D CB -0.446 40.243 40.800 -0.185 0.000 0.981 708 D HN -0.158 nan 8.370 nan 0.000 0.500 709 T N 2.052 116.468 114.554 -0.230 0.000 2.829 709 T HA 0.092 4.441 4.350 -0.001 0.000 0.293 709 T C 0.918 175.520 174.700 -0.163 0.000 0.970 709 T CA -0.259 61.705 62.100 -0.227 0.000 1.168 709 T CB 0.436 69.179 68.868 -0.208 0.000 0.911 709 T HN 0.146 nan 8.240 nan 0.000 0.535 710 L N 2.999 124.124 121.223 -0.163 0.000 2.559 710 L HA 0.168 4.508 4.340 -0.001 0.000 0.282 710 L C 1.781 178.600 176.870 -0.085 0.000 1.232 710 L CA 0.387 55.154 54.840 -0.121 0.000 0.885 710 L CB -0.299 41.684 42.059 -0.128 0.000 1.131 710 L HN 1.031 nan 8.230 nan 0.000 0.498 711 G N 3.395 112.156 108.800 -0.064 0.000 2.196 711 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.268 711 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.268 711 G C 0.527 175.403 174.900 -0.040 0.000 0.975 711 G CA 0.848 45.924 45.100 -0.041 0.000 0.648 711 G HN 0.646 nan 8.290 nan 0.000 0.538 712 M N -0.833 118.731 119.600 -0.061 0.000 3.039 712 M HA 0.287 4.767 4.480 -0.001 0.000 0.442 712 M C 1.195 177.452 176.300 -0.072 0.000 1.408 712 M CA -0.078 55.186 55.300 -0.059 0.000 0.804 712 M CB 0.837 33.396 32.600 -0.068 0.000 1.471 712 M HN 0.071 nan 8.290 nan 0.000 0.516 713 E N 1.952 122.107 120.200 -0.075 0.000 2.021 713 E HA -0.186 4.163 4.350 -0.001 0.000 0.200 713 E C 1.289 177.850 176.600 -0.066 0.000 1.015 713 E CA 1.602 57.954 56.400 -0.080 0.000 0.824 713 E CB 0.063 29.718 29.700 -0.076 0.000 0.762 713 E HN 0.407 nan 8.360 nan 0.000 0.454 714 E N 0.467 120.637 120.200 -0.050 0.000 2.403 714 E HA 0.089 4.439 4.350 -0.001 0.000 0.187 714 E C 0.191 176.771 176.600 -0.034 0.000 1.073 714 E CA 0.005 56.380 56.400 -0.041 0.000 0.888 714 E CB -0.242 29.438 29.700 -0.034 0.000 1.035 714 E HN 0.336 nan 8.360 nan 0.000 0.471 715 I N 2.867 123.416 120.570 -0.036 0.000 2.529 715 I HA 0.100 4.270 4.170 -0.001 0.000 0.284 715 I C 0.924 177.027 176.117 -0.024 0.000 1.082 715 I CA 0.105 61.390 61.300 -0.025 0.000 1.406 715 I CB 0.436 38.422 38.000 -0.023 0.000 1.405 715 I HN 0.040 nan 8.210 nan 0.000 0.548 716 R N 3.825 124.317 120.500 -0.013 0.000 2.766 716 R HA 0.647 4.987 4.340 -0.001 0.000 0.270 716 R C -2.071 174.230 176.300 0.002 0.000 1.035 716 R CA -0.881 55.213 56.100 -0.010 0.000 0.911 716 R CB 1.552 31.841 30.300 -0.017 0.000 1.243 716 R HN 0.218 nan 8.270 nan 0.000 0.460 717 V N 2.298 122.215 119.914 0.005 0.000 2.266 717 V HA 0.241 4.361 4.120 -0.001 0.000 0.271 717 V C -1.826 174.270 176.094 0.005 0.000 1.032 717 V CA -1.783 60.525 62.300 0.014 0.000 0.806 717 V CB 1.168 33.005 31.823 0.024 0.000 1.052 717 V HN 0.699 nan 8.190 nan 0.000 0.449 718 P HA -0.181 nan 4.420 nan 0.000 0.216 718 P C 0.818 178.117 177.300 -0.002 0.000 1.154 718 P CA 1.415 64.514 63.100 -0.001 0.000 0.865 718 P CB 0.135 31.836 31.700 0.002 0.000 0.789 719 D N -1.981 118.420 120.400 0.003 0.000 2.370 719 D HA 0.036 4.676 4.640 -0.001 0.000 0.230 719 D C 0.269 176.565 176.300 -0.008 0.000 1.143 719 D CA 0.120 54.119 54.000 -0.001 0.000 0.834 719 D CB -0.181 40.621 40.800 0.004 0.000 0.944 719 D HN 0.016 nan 8.370 nan 0.000 0.504 720 R N 0.722 121.216 120.500 -0.009 0.000 2.538 720 R HA 0.316 4.656 4.340 -0.001 0.000 0.292 720 R C -0.358 175.929 176.300 -0.021 0.000 1.008 720 R CA -0.462 55.627 56.100 -0.019 0.000 0.896 720 R CB 1.580 31.871 30.300 -0.015 0.000 1.187 720 R HN 0.150 nan 8.270 nan 0.000 0.440 721 E N 2.161 122.347 120.200 -0.024 0.000 2.316 721 E HA 0.058 4.407 4.350 -0.001 0.000 0.275 721 E C -0.062 176.524 176.600 -0.023 0.000 1.029 721 E CA -0.698 55.692 56.400 -0.017 0.000 0.871 721 E CB 1.194 30.893 29.700 -0.001 0.000 1.022 721 E HN 0.187 nan 8.360 nan 0.000 0.418 722 L N 4.383 125.571 121.223 -0.059 0.000 2.490 722 L HA -0.121 4.219 4.340 -0.001 0.000 0.274 722 L C -0.158 176.670 176.870 -0.070 0.000 1.201 722 L CA 0.872 55.611 54.840 -0.170 0.000 0.869 722 L CB -0.508 41.353 42.059 -0.330 0.000 1.123 722 L HN 0.749 nan 8.230 nan 0.000 0.484 723 Y N 1.053 121.398 120.300 0.075 0.000 4.936 723 Y HA -0.258 4.292 4.550 -0.001 0.000 0.260 723 Y C 1.311 177.220 175.900 0.015 0.000 0.928 723 Y CA 0.272 58.407 58.100 0.058 0.000 1.869 723 Y CB -1.884 36.609 38.460 0.054 0.000 1.344 723 Y HN 0.872 nan 8.280 nan 0.000 0.521 724 G N 0.901 109.767 108.800 0.109 0.000 2.594 724 G HA2 0.336 4.296 3.960 -0.001 0.000 0.243 724 G HA3 0.336 4.296 3.960 -0.001 0.000 0.243 724 G C 0.008 174.890 174.900 -0.029 0.000 1.229 724 G CA 0.438 45.554 45.100 0.027 0.000 0.843 724 G HN 0.218 nan 8.290 nan 0.000 0.578 725 S N -0.599 115.057 115.700 -0.073 0.000 2.610 725 S HA 0.482 4.952 4.470 -0.001 0.000 0.273 725 S C 1.492 175.852 174.600 -0.400 0.000 1.274 725 S CA 0.067 58.179 58.200 -0.148 0.000 1.023 725 S CB 1.200 64.357 63.200 -0.071 0.000 0.962 725 S HN 0.885 nan 8.310 nan 0.000 0.523 726 G N 1.364 109.618 108.800 -0.910 0.000 2.985 726 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.209 726 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.209 726 G C 1.372 175.643 174.900 -1.048 0.000 1.165 726 G CA 0.439 44.559 45.100 -1.634 0.000 0.776 726 G HN 0.921 nan 8.290 nan 0.000 0.541 727 S N 1.714 117.147 115.700 -0.444 0.000 2.462 727 S HA -0.194 4.276 4.470 -0.001 0.000 0.243 727 S C 1.695 176.320 174.600 0.042 0.000 1.003 727 S CA 1.573 59.843 58.200 0.116 0.000 0.970 727 S CB -0.229 63.147 63.200 0.293 0.000 0.762 727 S HN 0.573 nan 8.310 nan 0.000 0.510 728 D N 0.698 121.047 120.400 -0.085 0.000 2.349 728 D HA 0.083 4.723 4.640 -0.001 0.000 0.215 728 D C 0.416 176.677 176.300 -0.065 0.000 1.016 728 D CA -0.129 53.838 54.000 -0.056 0.000 0.870 728 D CB -0.235 40.524 40.800 -0.068 0.000 0.917 728 D HN 0.468 nan 8.370 nan 0.000 0.524 729 I N 1.776 122.300 120.570 -0.076 0.000 2.342 729 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 729 I C -2.214 173.911 176.117 0.013 0.000 1.010 729 I CA -2.299 58.985 61.300 -0.025 0.000 1.308 729 I CB 1.317 39.338 38.000 0.034 0.000 1.400 729 I HN -0.386 nan 8.210 nan 0.000 0.488 730 P HA -0.058 nan 4.420 nan 0.000 0.259 730 P C 0.673 177.976 177.300 0.004 0.000 1.163 730 P CA 0.743 63.779 63.100 -0.108 0.000 0.760 730 P CB 0.317 31.803 31.700 -0.357 0.000 0.762 731 G N 2.805 111.611 108.800 0.010 0.000 2.249 731 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.273 731 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.273 731 G C 0.866 175.746 174.900 -0.034 0.000 1.036 731 G CA 0.113 45.213 45.100 -0.001 0.000 0.824 731 G HN 0.637 nan 8.290 nan 0.000 0.504 732 W N -0.243 120.904 121.300 -0.255 0.000 2.388 732 W HA 0.023 4.683 4.660 -0.001 0.000 0.294 732 W C 1.579 178.106 176.519 0.014 0.000 1.212 732 W CA 1.829 59.106 57.345 -0.113 0.000 1.271 732 W CB -0.053 29.392 29.460 -0.025 0.000 1.126 732 W HN 0.718 nan 8.180 nan 0.000 0.535 733 F N 0.394 120.383 119.950 0.066 0.000 2.798 733 F HA 0.383 4.910 4.527 -0.001 0.000 0.328 733 F C -0.507 175.314 175.800 0.035 0.000 1.098 733 F CA -0.463 57.547 58.000 0.017 0.000 1.172 733 F CB -0.692 38.364 39.000 0.094 0.000 1.072 733 F HN -0.126 nan 8.300 nan 0.000 0.555 734 E N 0.030 120.160 120.200 -0.116 0.000 2.388 734 E HA 0.184 4.534 4.350 -0.001 0.000 0.280 734 E C -1.457 174.970 176.600 -0.290 0.000 1.019 734 E CA -0.968 55.353 56.400 -0.131 0.000 0.806 734 E CB 1.452 31.158 29.700 0.011 0.000 1.246 734 E HN 0.226 nan 8.360 nan 0.000 0.443 735 E N 1.589 121.463 120.200 -0.543 0.000 2.414 735 E HA 0.135 4.485 4.350 -0.001 0.000 0.263 735 E C -0.748 175.623 176.600 -0.382 0.000 1.000 735 E CA -0.416 55.538 56.400 -0.745 0.000 0.914 735 E CB 1.005 29.964 29.700 -1.235 0.000 0.948 735 E HN 0.345 nan 8.360 nan 0.000 0.444 736 V N 5.933 125.682 119.914 -0.274 0.000 2.498 736 V HA 0.148 4.267 4.120 -0.001 0.000 0.279 736 V C 0.753 176.727 176.094 -0.201 0.000 1.048 736 V CA -0.433 61.772 62.300 -0.159 0.000 0.967 736 V CB 0.894 32.721 31.823 0.006 0.000 0.988 736 V HN 0.709 nan 8.190 nan 0.000 0.473 737 R N 0.000 120.415 120.500 -0.142 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 737 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 737 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535