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 1opj_1_B DATA FIRST_RESID 244 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE EDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQESSISD EVEKELGK 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 244 M HA 0.000 nan 4.480 nan 0.000 0.227 244 M C 0.000 176.462 176.300 0.271 0.000 1.140 244 M CA 0.000 55.399 55.300 0.166 0.000 0.988 244 M CB 0.000 32.697 32.600 0.161 0.000 1.302 245 D N 1.112 121.641 120.400 0.216 0.000 2.181 245 D HA 0.498 5.138 4.640 0.000 0.000 0.248 245 D C -1.978 174.305 176.300 -0.028 0.000 1.020 245 D CA -1.055 53.009 54.000 0.108 0.000 0.891 245 D CB 1.957 42.782 40.800 0.042 0.000 1.187 245 D HN 0.263 nan 8.370 nan 0.000 0.443 246 P HA -0.155 nan 4.420 nan 0.000 0.217 246 P C 1.247 178.374 177.300 -0.287 0.000 1.151 246 P CA 1.277 63.993 63.100 -0.639 0.000 0.849 246 P CB 0.305 31.745 31.700 -0.434 0.000 0.787 247 S N -0.808 114.811 115.700 -0.136 0.000 2.383 247 S HA -0.126 4.344 4.470 0.000 0.000 0.229 247 S C 1.206 175.796 174.600 -0.016 0.000 1.030 247 S CA 0.794 58.958 58.200 -0.061 0.000 1.002 247 S CB -1.004 62.176 63.200 -0.032 0.000 0.829 247 S HN 0.230 nan 8.310 nan 0.000 0.467 248 S N 1.945 117.659 115.700 0.023 0.000 2.558 248 S HA 0.048 4.518 4.470 0.000 0.000 0.293 248 S C -1.690 172.964 174.600 0.091 0.000 1.292 248 S CA -1.155 57.089 58.200 0.073 0.000 1.063 248 S CB 0.691 63.967 63.200 0.126 0.000 0.831 248 S HN 0.026 nan 8.310 nan 0.000 0.499 249 P HA 0.042 nan 4.420 nan 0.000 0.221 249 P C 0.117 177.470 177.300 0.088 0.000 1.150 249 P CA 0.783 63.923 63.100 0.067 0.000 0.800 249 P CB 0.121 31.849 31.700 0.046 0.000 0.787 250 N N -1.093 117.665 118.700 0.097 0.000 2.538 250 N HA 0.058 4.798 4.740 0.000 0.000 0.291 250 N C -0.582 174.998 175.510 0.116 0.000 1.323 250 N CA -0.391 52.713 53.050 0.090 0.000 0.934 250 N CB -0.137 38.386 38.487 0.060 0.000 1.255 250 N HN 0.186 nan 8.380 nan 0.000 0.509 251 Y N 1.652 121.969 120.300 0.029 0.000 2.442 251 Y HA 0.133 4.683 4.550 0.000 0.000 0.330 251 Y C -0.161 175.761 175.900 0.038 0.000 1.129 251 Y CA -0.013 58.104 58.100 0.029 0.000 1.365 251 Y CB 0.593 39.063 38.460 0.017 0.000 1.233 251 Y HN 0.003 nan 8.280 nan 0.000 0.529 252 D N 5.865 125.865 120.400 -0.666 0.000 2.469 252 D HA 0.124 4.764 4.640 0.000 0.000 0.251 252 D C 0.411 176.276 176.300 -0.725 0.000 1.173 252 D CA -0.574 53.152 54.000 -0.457 0.000 0.882 252 D CB 1.122 41.836 40.800 -0.144 0.000 1.129 252 D HN 0.789 nan 8.370 nan 0.000 0.549 253 K N 2.069 122.068 120.400 -0.668 0.000 2.218 253 K HA -0.145 4.175 4.320 0.000 0.000 0.205 253 K C 1.128 177.514 176.600 -0.356 0.000 1.046 253 K CA 0.993 56.976 56.287 -0.506 0.000 0.933 253 K CB -0.114 32.180 32.500 -0.344 0.000 0.728 253 K HN 0.388 nan 8.250 nan 0.000 0.454 254 W N 1.952 123.184 121.300 -0.113 0.000 2.476 254 W HA 0.079 4.739 4.660 0.000 0.000 0.281 254 W C 0.399 176.887 176.519 -0.053 0.000 1.230 254 W CA -0.505 56.810 57.345 -0.050 0.000 1.287 254 W CB 0.237 29.675 29.460 -0.036 0.000 1.108 254 W HN -0.084 nan 8.180 nan 0.000 0.567 255 E N 1.303 121.573 120.200 0.117 0.000 2.415 255 E HA 0.011 4.361 4.350 0.000 0.000 0.260 255 E C -0.195 176.433 176.600 0.047 0.000 1.016 255 E CA 0.515 56.952 56.400 0.062 0.000 0.924 255 E CB 0.502 30.203 29.700 0.002 0.000 0.961 255 E HN 0.169 nan 8.360 nan 0.000 0.459 256 M N 1.889 121.518 119.600 0.049 0.000 2.705 256 M HA 0.210 4.690 4.480 0.000 0.000 0.311 256 M C -0.249 176.060 176.300 0.015 0.000 1.214 256 M CA -0.891 54.431 55.300 0.037 0.000 0.920 256 M CB 1.497 34.072 32.600 -0.040 0.000 1.687 256 M HN 0.142 nan 8.290 nan 0.000 0.481 257 E N 1.661 121.888 120.200 0.044 0.000 2.070 257 E HA 0.080 4.430 4.350 0.000 0.000 0.282 257 E C 0.881 177.476 176.600 -0.007 0.000 1.104 257 E CA 0.042 56.461 56.400 0.031 0.000 0.876 257 E CB 0.469 30.221 29.700 0.086 0.000 1.055 257 E HN 0.586 nan 8.360 nan 0.000 0.401 258 R N 2.228 122.692 120.500 -0.060 0.000 2.096 258 R HA -0.160 4.180 4.340 0.000 0.000 0.240 258 R C 1.654 177.943 176.300 -0.019 0.000 1.139 258 R CA 1.787 57.836 56.100 -0.086 0.000 0.952 258 R CB -0.855 29.290 30.300 -0.259 0.000 0.854 258 R HN 0.398 nan 8.270 nan 0.000 0.436 259 T N -0.045 114.496 114.554 -0.021 0.000 3.541 259 T HA -0.060 4.290 4.350 0.000 0.000 0.255 259 T C 0.313 175.040 174.700 0.045 0.000 1.158 259 T CA 1.058 63.162 62.100 0.007 0.000 1.000 259 T CB -0.439 68.427 68.868 -0.004 0.000 1.008 259 T HN 0.410 nan 8.240 nan 0.000 0.568 260 D N -0.411 120.027 120.400 0.063 0.000 2.441 260 D HA 0.196 4.836 4.640 0.000 0.000 0.210 260 D C 0.010 176.389 176.300 0.133 0.000 1.102 260 D CA -0.128 53.950 54.000 0.131 0.000 0.840 260 D CB 0.347 41.265 40.800 0.196 0.000 0.990 260 D HN 0.289 nan 8.370 nan 0.000 0.505 261 I N 1.158 121.762 120.570 0.055 0.000 2.404 261 I HA 0.259 4.429 4.170 0.000 0.000 0.293 261 I C -0.132 176.015 176.117 0.050 0.000 0.992 261 I CA -0.388 60.934 61.300 0.036 0.000 1.149 261 I CB 1.637 39.618 38.000 -0.032 0.000 1.315 261 I HN -0.229 nan 8.210 nan 0.000 0.446 262 T N 6.904 121.487 114.554 0.049 0.000 2.910 262 T HA 0.339 4.689 4.350 0.000 0.000 0.323 262 T C 0.553 175.250 174.700 -0.005 0.000 1.091 262 T CA -0.551 61.564 62.100 0.025 0.000 0.960 262 T CB 0.106 68.994 68.868 0.033 0.000 1.024 262 T HN 0.246 nan 8.240 nan 0.000 0.509 263 M N 3.822 123.400 119.600 -0.035 0.000 2.269 263 M HA 0.187 4.667 4.480 0.000 0.000 0.350 263 M C 0.772 177.034 176.300 -0.063 0.000 1.429 263 M CA 0.598 55.851 55.300 -0.079 0.000 1.063 263 M CB -0.107 32.393 32.600 -0.167 0.000 1.841 263 M HN 0.498 nan 8.290 nan 0.000 0.455 264 K N 1.887 122.277 120.400 -0.016 0.000 2.385 264 K HA 0.359 4.679 4.320 0.000 0.000 0.274 264 K C -0.291 176.303 176.600 -0.010 0.000 0.981 264 K CA -0.716 55.556 56.287 -0.024 0.000 1.400 264 K CB 0.333 32.859 32.500 0.043 0.000 2.019 264 K HN 0.524 nan 8.250 nan 0.000 0.855 265 H N 0.859 119.988 119.070 0.099 0.000 2.505 265 H HA 0.135 4.691 4.556 0.000 0.000 0.355 265 H C -0.297 175.070 175.328 0.066 0.000 1.179 265 H CA -0.158 55.960 56.048 0.116 0.000 1.343 265 H CB 0.806 30.593 29.762 0.041 0.000 1.501 265 H HN 0.183 nan 8.280 nan 0.000 0.569 266 K N 1.498 121.906 120.400 0.014 0.000 2.469 266 K HA 0.054 4.374 4.320 0.000 0.000 0.274 266 K C -0.681 175.846 176.600 -0.121 0.000 0.983 266 K CA -0.144 55.886 56.287 -0.429 0.000 0.974 266 K CB 0.300 32.480 32.500 -0.534 0.000 0.913 266 K HN 0.452 nan 8.250 nan 0.000 0.493 267 L N 3.442 124.605 121.223 -0.100 0.000 2.281 267 L HA 0.197 4.537 4.340 0.000 0.000 0.285 267 L C 1.059 178.009 176.870 0.132 0.000 1.074 267 L CA 0.413 55.287 54.840 0.057 0.000 0.817 267 L CB 1.046 43.137 42.059 0.052 0.000 1.168 267 L HN 1.122 nan 8.230 nan 0.000 0.434 268 G N 2.398 111.264 108.800 0.111 0.000 2.182 268 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 268 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 268 G C 0.906 175.790 174.900 -0.027 0.000 1.042 268 G CA 0.366 45.497 45.100 0.051 0.000 0.775 268 G HN 1.249 nan 8.290 nan 0.000 0.501 269 G N -1.228 107.558 108.800 -0.024 0.000 2.280 269 G HA2 0.195 4.155 3.960 0.000 0.000 0.282 269 G HA3 0.195 4.155 3.960 0.000 0.000 0.282 269 G C 1.927 176.794 174.900 -0.056 0.000 1.000 269 G CA 1.344 46.421 45.100 -0.037 0.000 0.751 269 G HN 2.670 nan 8.290 nan 0.000 0.515 270 G N -1.567 107.185 108.800 -0.079 0.000 2.260 270 G HA2 -0.204 3.756 3.960 0.000 0.000 0.179 270 G HA3 -0.204 3.756 3.960 0.000 0.000 0.179 270 G C 0.881 175.720 174.900 -0.102 0.000 1.002 270 G CA 1.124 46.176 45.100 -0.081 0.000 0.677 270 G HN 1.154 nan 8.290 nan 0.000 0.486 271 Q N -0.504 119.199 119.800 -0.160 0.000 2.181 271 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 271 Q C 1.520 177.262 176.000 -0.429 0.000 0.980 271 Q CA 1.722 57.336 55.803 -0.315 0.000 0.862 271 Q CB -0.142 28.321 28.738 -0.457 0.000 0.905 271 Q HN 0.721 nan 8.270 nan 0.000 0.429 272 Y N -0.607 119.614 120.300 -0.132 0.000 2.555 272 Y HA 0.307 4.857 4.550 0.000 0.000 0.259 272 Y C 1.178 177.024 175.900 -0.089 0.000 1.179 272 Y CA -0.098 57.913 58.100 -0.149 0.000 1.230 272 Y CB 0.844 39.153 38.460 -0.251 0.000 1.146 272 Y HN 0.346 nan 8.280 nan 0.000 0.526 273 G N 0.739 109.547 108.800 0.014 0.000 2.528 273 G HA2 -0.284 3.676 3.960 0.000 0.000 0.262 273 G HA3 -0.284 3.676 3.960 0.000 0.000 0.262 273 G C 0.019 174.917 174.900 -0.002 0.000 1.200 273 G CA -0.294 44.815 45.100 0.014 0.000 0.951 273 G HN 0.210 nan 8.290 nan 0.000 0.566 274 E N 0.797 121.036 120.200 0.065 0.000 2.676 274 E HA 0.350 4.700 4.350 0.000 0.000 0.318 274 E C 0.048 176.754 176.600 0.177 0.000 1.514 274 E CA 0.232 56.719 56.400 0.145 0.000 1.667 274 E CB -0.030 29.801 29.700 0.219 0.000 1.336 274 E HN 0.445 nan 8.360 nan 0.000 0.492 275 V N 2.124 122.031 119.914 -0.011 0.000 2.409 275 V HA 0.293 4.413 4.120 0.000 0.000 0.291 275 V C -0.733 175.285 176.094 -0.126 0.000 1.020 275 V CA -0.786 61.532 62.300 0.031 0.000 0.848 275 V CB 0.785 32.596 31.823 -0.020 0.000 0.990 275 V HN 0.204 nan 8.190 nan 0.000 0.430 276 Y N 1.591 121.863 120.300 -0.047 0.000 2.468 276 Y HA 0.473 5.023 4.550 0.000 0.000 0.342 276 Y C 0.406 176.283 175.900 -0.038 0.000 1.021 276 Y CA -1.116 56.959 58.100 -0.041 0.000 1.079 276 Y CB 1.392 39.799 38.460 -0.088 0.000 1.226 276 Y HN 0.628 nan 8.280 nan 0.000 0.460 277 E N 0.908 121.181 120.200 0.122 0.000 2.354 277 E HA 0.533 4.883 4.350 0.000 0.000 0.269 277 E C -0.358 176.255 176.600 0.022 0.000 1.036 277 E CA -0.118 56.307 56.400 0.042 0.000 0.876 277 E CB 0.721 30.400 29.700 -0.034 0.000 1.009 277 E HN 0.910 nan 8.360 nan 0.000 0.416 278 G N 1.186 109.978 108.800 -0.013 0.000 2.708 278 G HA2 0.510 4.471 3.960 0.000 0.000 0.289 278 G HA3 0.510 4.471 3.960 0.000 0.000 0.289 278 G C -1.544 173.362 174.900 0.010 0.000 1.416 278 G CA -0.554 44.541 45.100 -0.008 0.000 0.829 278 G HN 0.423 nan 8.290 nan 0.000 0.480 279 V N 0.328 120.271 119.914 0.048 0.000 2.482 279 V HA 0.305 4.425 4.120 0.000 0.000 0.295 279 V C -0.860 175.360 176.094 0.211 0.000 1.026 279 V CA -0.820 61.545 62.300 0.108 0.000 0.856 279 V CB 1.890 33.757 31.823 0.073 0.000 1.001 279 V HN 0.744 nan 8.190 nan 0.000 0.424 280 W N 5.538 126.881 121.300 0.070 0.000 1.539 280 W HA 0.227 4.887 4.660 0.000 0.000 0.502 280 W C 1.317 177.917 176.519 0.135 0.000 0.689 280 W CA -0.781 56.634 57.345 0.116 0.000 2.088 280 W CB -0.540 29.001 29.460 0.136 0.000 1.686 280 W HN 0.781 nan 8.180 nan 0.000 0.211 281 K N 1.665 122.285 120.400 0.366 0.000 2.127 281 K HA -0.403 3.917 4.320 0.000 0.000 0.222 281 K C 2.011 178.706 176.600 0.157 0.000 1.034 281 K CA 2.875 59.292 56.287 0.217 0.000 0.955 281 K CB -0.200 32.403 32.500 0.171 0.000 0.786 281 K HN 0.290 nan 8.250 nan 0.000 0.465 282 K N 0.122 120.630 120.400 0.180 0.000 1.987 282 K HA -0.201 4.120 4.320 0.000 0.000 0.216 282 K C 1.819 178.275 176.600 -0.240 0.000 1.051 282 K CA 2.115 58.356 56.287 -0.076 0.000 0.942 282 K CB -0.218 32.187 32.500 -0.158 0.000 0.722 282 K HN 0.201 nan 8.250 nan 0.000 0.444 283 Y N 1.186 121.323 120.300 -0.273 0.000 2.477 283 Y HA 0.168 4.718 4.550 0.000 0.000 0.303 283 Y C 0.533 176.374 175.900 -0.099 0.000 1.202 283 Y CA 0.204 58.152 58.100 -0.254 0.000 1.282 283 Y CB -0.034 38.146 38.460 -0.466 0.000 1.071 283 Y HN 0.032 nan 8.280 nan 0.000 0.510 284 S N 0.748 116.504 115.700 0.094 0.000 3.486 284 S HA -0.217 4.253 4.470 0.000 0.000 0.371 284 S C -0.251 174.414 174.600 0.108 0.000 1.001 284 S CA 0.461 58.714 58.200 0.088 0.000 1.164 284 S CB -1.459 61.764 63.200 0.038 0.000 0.911 284 S HN 0.390 nan 8.310 nan 0.000 0.472 285 L N 1.227 122.553 121.223 0.171 0.000 2.329 285 L HA 0.605 4.945 4.340 0.000 0.000 0.279 285 L C 0.213 177.191 176.870 0.180 0.000 1.014 285 L CA 0.064 55.002 54.840 0.163 0.000 0.814 285 L CB 1.726 43.886 42.059 0.169 0.000 1.257 285 L HN 0.092 nan 8.230 nan 0.000 0.424 286 T N 4.710 119.330 114.554 0.109 0.000 2.832 286 T HA 0.565 4.915 4.350 0.000 0.000 0.296 286 T C -0.174 174.610 174.700 0.141 0.000 0.968 286 T CA -0.110 62.017 62.100 0.045 0.000 1.107 286 T CB 0.710 69.494 68.868 -0.140 0.000 0.916 286 T HN 0.609 nan 8.240 nan 0.000 0.517 287 V N 0.067 120.057 119.914 0.127 0.000 3.141 287 V HA 1.017 5.137 4.120 0.000 0.000 0.312 287 V C -0.529 175.646 176.094 0.135 0.000 1.157 287 V CA -1.641 60.755 62.300 0.161 0.000 1.041 287 V CB 1.682 33.577 31.823 0.120 0.000 1.071 287 V HN 0.955 nan 8.190 nan 0.000 0.441 288 A N 1.292 124.188 122.820 0.126 0.000 2.304 288 A HA 0.851 5.171 4.320 0.000 0.000 0.323 288 A C -0.666 176.928 177.584 0.016 0.000 1.195 288 A CA -0.635 51.454 52.037 0.086 0.000 0.826 288 A CB 1.317 20.349 19.000 0.054 0.000 1.184 288 A HN 1.418 nan 8.150 nan 0.000 0.496 289 V N 3.100 123.011 119.914 -0.005 0.000 2.407 289 V HA 0.350 4.470 4.120 0.000 0.000 0.291 289 V C 0.076 176.167 176.094 -0.005 0.000 1.018 289 V CA -0.678 61.578 62.300 -0.074 0.000 0.842 289 V CB 1.387 33.047 31.823 -0.272 0.000 0.996 289 V HN 0.924 nan 8.190 nan 0.000 0.426 290 K N 3.372 123.812 120.400 0.067 0.000 2.201 290 K HA 0.663 4.983 4.320 0.000 0.000 0.278 290 K C 0.248 177.051 176.600 0.338 0.000 1.027 290 K CA -0.155 56.251 56.287 0.198 0.000 0.909 290 K CB 1.332 33.946 32.500 0.191 0.000 1.062 290 K HN 0.949 nan 8.250 nan 0.000 0.465 291 T N 0.644 115.363 114.554 0.276 0.000 2.633 291 T HA 0.617 4.967 4.350 0.000 0.000 0.262 291 T C -0.524 174.208 174.700 0.053 0.000 0.920 291 T CA -0.965 61.233 62.100 0.164 0.000 1.062 291 T CB 0.697 69.605 68.868 0.067 0.000 1.390 291 T HN 0.423 nan 8.240 nan 0.000 0.549 292 L N 0.628 121.827 121.223 -0.039 0.000 2.482 292 L HA 0.550 4.890 4.340 0.000 0.000 0.263 292 L C -1.033 175.843 176.870 0.010 0.000 0.957 292 L CA -1.458 53.353 54.840 -0.048 0.000 0.836 292 L CB 2.530 44.474 42.059 -0.192 0.000 1.324 292 L HN 0.637 nan 8.230 nan 0.000 0.406 293 K N 0.931 121.350 120.400 0.032 0.000 2.336 293 K HA 0.130 4.450 4.320 0.000 0.000 0.262 293 K C -0.287 176.322 176.600 0.016 0.000 0.992 293 K CA -0.266 56.041 56.287 0.034 0.000 0.927 293 K CB 0.150 32.673 32.500 0.038 0.000 0.956 293 K HN 0.363 nan 8.250 nan 0.000 0.495 294 E N 2.517 122.724 120.200 0.011 0.000 2.614 294 E HA -0.091 4.259 4.350 0.000 0.000 0.245 294 E C -0.930 175.676 176.600 0.010 0.000 1.039 294 E CA 0.269 56.671 56.400 0.004 0.000 0.948 294 E CB -0.325 29.373 29.700 -0.003 0.000 0.937 294 E HN 0.369 nan 8.360 nan 0.000 0.498 295 D N 2.217 122.627 120.400 0.016 0.000 3.729 295 D HA -0.114 4.526 4.640 0.000 0.000 0.242 295 D C -1.106 175.201 176.300 0.012 0.000 1.091 295 D CA 0.859 54.870 54.000 0.018 0.000 1.096 295 D CB -0.994 39.814 40.800 0.012 0.000 0.901 295 D HN 0.262 nan 8.370 nan 0.000 0.416 296 T N 2.720 117.278 114.554 0.008 0.000 2.779 296 T HA 0.248 4.598 4.350 0.000 0.000 0.280 296 T C 1.649 176.345 174.700 -0.005 0.000 0.987 296 T CA -0.846 61.255 62.100 0.001 0.000 0.966 296 T CB 1.115 69.981 68.868 -0.004 0.000 0.933 296 T HN 0.066 nan 8.240 nan 0.000 0.442 297 M N 2.068 121.667 119.600 -0.001 0.000 2.763 297 M HA 0.034 4.514 4.480 0.000 0.000 0.244 297 M C 0.785 177.081 176.300 -0.008 0.000 1.065 297 M CA 0.913 56.210 55.300 -0.005 0.000 1.070 297 M CB -1.152 31.447 32.600 -0.001 0.000 1.494 297 M HN 0.636 nan 8.290 nan 0.000 0.546 298 E N -0.569 119.627 120.200 -0.006 0.000 2.585 298 E HA 0.120 4.470 4.350 0.000 0.000 0.206 298 E C 1.457 178.059 176.600 0.002 0.000 1.007 298 E CA -0.269 56.133 56.400 0.003 0.000 1.028 298 E CB 0.426 30.140 29.700 0.023 0.000 1.087 298 E HN 0.145 nan 8.360 nan 0.000 0.455 299 V N 1.102 120.987 119.914 -0.047 0.000 2.358 299 V HA -0.272 3.848 4.120 0.000 0.000 0.246 299 V C 2.395 178.435 176.094 -0.089 0.000 1.047 299 V CA 2.072 64.296 62.300 -0.127 0.000 1.035 299 V CB -0.267 31.439 31.823 -0.195 0.000 0.658 299 V HN 0.398 nan 8.190 nan 0.000 0.452 300 E N 0.296 120.457 120.200 -0.065 0.000 2.085 300 E HA -0.279 4.071 4.350 0.000 0.000 0.194 300 E C 2.161 178.742 176.600 -0.032 0.000 0.994 300 E CA 1.759 58.127 56.400 -0.053 0.000 0.801 300 E CB -0.075 29.601 29.700 -0.040 0.000 0.743 300 E HN 0.727 nan 8.360 nan 0.000 0.453 301 E N -0.240 119.954 120.200 -0.011 0.000 2.077 301 E HA -0.198 4.152 4.350 0.000 0.000 0.193 301 E C 1.910 178.507 176.600 -0.005 0.000 0.989 301 E CA 1.140 57.532 56.400 -0.013 0.000 0.800 301 E CB -0.297 29.402 29.700 -0.002 0.000 0.746 301 E HN 0.291 nan 8.360 nan 0.000 0.452 302 F N 1.644 121.524 119.950 -0.117 0.000 2.069 302 F HA -0.223 4.304 4.527 0.000 0.000 0.298 302 F C 2.037 177.752 175.800 -0.140 0.000 1.113 302 F CA 1.467 59.395 58.000 -0.120 0.000 1.214 302 F CB -0.151 38.761 39.000 -0.147 0.000 0.978 302 F HN -0.087 nan 8.300 nan 0.000 0.474 303 L N 0.138 121.374 121.223 0.023 0.000 2.083 303 L HA -0.250 4.090 4.340 0.000 0.000 0.209 303 L C 2.525 179.321 176.870 -0.123 0.000 1.083 303 L CA 1.760 56.559 54.840 -0.068 0.000 0.752 303 L CB -0.808 41.206 42.059 -0.075 0.000 0.899 303 L HN 0.174 nan 8.230 nan 0.000 0.433 304 K N 0.542 120.879 120.400 -0.106 0.000 2.057 304 K HA -0.249 4.071 4.320 0.000 0.000 0.207 304 K C 2.064 178.577 176.600 -0.146 0.000 1.049 304 K CA 1.610 57.836 56.287 -0.101 0.000 0.931 304 K CB 0.011 32.467 32.500 -0.075 0.000 0.714 304 K HN 0.265 nan 8.250 nan 0.000 0.440 305 E N -0.144 119.934 120.200 -0.203 0.000 2.077 305 E HA -0.197 4.153 4.350 0.000 0.000 0.193 305 E C 1.781 178.201 176.600 -0.300 0.000 0.989 305 E CA 1.010 57.258 56.400 -0.254 0.000 0.800 305 E CB -0.115 29.401 29.700 -0.307 0.000 0.746 305 E HN 0.432 nan 8.360 nan 0.000 0.452 306 A N 1.327 123.938 122.820 -0.349 0.000 1.883 306 A HA -0.169 4.151 4.320 0.000 0.000 0.217 306 A C 2.425 179.827 177.584 -0.304 0.000 1.186 306 A CA 2.028 53.859 52.037 -0.344 0.000 0.624 306 A CB -0.930 17.893 19.000 -0.295 0.000 0.822 306 A HN 0.422 nan 8.150 nan 0.000 0.444 307 A N -0.593 122.098 122.820 -0.215 0.000 1.883 307 A HA -0.040 4.280 4.320 0.000 0.000 0.217 307 A C 2.257 179.748 177.584 -0.154 0.000 1.186 307 A CA 1.951 53.891 52.037 -0.163 0.000 0.624 307 A CB -1.072 17.875 19.000 -0.089 0.000 0.822 307 A HN 0.438 nan 8.150 nan 0.000 0.444 308 V N 0.056 119.884 119.914 -0.144 0.000 2.287 308 V HA -0.347 3.773 4.120 0.000 0.000 0.248 308 V C 2.639 178.586 176.094 -0.245 0.000 1.053 308 V CA 2.362 64.581 62.300 -0.134 0.000 1.027 308 V CB -0.769 30.958 31.823 -0.160 0.000 0.646 308 V HN 0.593 nan 8.190 nan 0.000 0.447 309 M N -0.734 118.687 119.600 -0.298 0.000 2.358 309 M HA -0.181 4.299 4.480 0.000 0.000 0.264 309 M C 2.084 178.154 176.300 -0.383 0.000 1.064 309 M CA 1.576 56.678 55.300 -0.330 0.000 1.093 309 M CB -0.477 31.919 32.600 -0.339 0.000 1.401 309 M HN 0.286 nan 8.290 nan 0.000 0.440 310 K N -0.050 120.077 120.400 -0.454 0.000 2.288 310 K HA -0.069 4.251 4.320 0.000 0.000 0.201 310 K C 1.455 177.989 176.600 -0.109 0.000 1.048 310 K CA 0.651 56.610 56.287 -0.547 0.000 0.956 310 K CB 0.104 32.233 32.500 -0.619 0.000 0.746 310 K HN 0.269 nan 8.250 nan 0.000 0.461 311 E N 0.767 120.934 120.200 -0.055 0.000 2.474 311 E HA 0.050 4.400 4.350 0.000 0.000 0.194 311 E C 0.661 177.332 176.600 0.119 0.000 1.041 311 E CA 0.245 56.697 56.400 0.087 0.000 0.874 311 E CB 0.244 30.045 29.700 0.169 0.000 0.914 311 E HN 0.418 nan 8.360 nan 0.000 0.498 312 I N -1.336 119.244 120.570 0.018 0.000 2.378 312 I HA 0.474 4.644 4.170 0.000 0.000 0.291 312 I C -0.374 175.795 176.117 0.087 0.000 0.992 312 I CA -0.872 60.498 61.300 0.117 0.000 1.154 312 I CB 1.542 39.504 38.000 -0.063 0.000 1.315 312 I HN -0.305 nan 8.210 nan 0.000 0.448 313 K N 6.213 126.678 120.400 0.108 0.000 2.613 313 K HA 0.425 4.745 4.320 0.000 0.000 0.248 313 K C -1.763 174.643 176.600 -0.323 0.000 0.959 313 K CA -0.501 55.763 56.287 -0.040 0.000 0.855 313 K CB 1.131 33.669 32.500 0.063 0.000 1.143 313 K HN 0.875 nan 8.250 nan 0.000 0.437 314 H N 4.862 123.668 119.070 -0.439 0.000 3.085 314 H HA 0.203 4.759 4.556 0.000 0.000 0.356 314 H C -2.381 172.790 175.328 -0.263 0.000 1.178 314 H CA -1.417 54.317 56.048 -0.524 0.000 1.214 314 H CB 2.455 31.660 29.762 -0.929 0.000 1.881 314 H HN 0.390 nan 8.280 nan 0.000 0.538 315 P HA -0.084 nan 4.420 nan 0.000 0.219 315 P C -0.076 177.238 177.300 0.024 0.000 1.146 315 P CA 1.132 64.143 63.100 -0.149 0.000 0.808 315 P CB 0.442 32.017 31.700 -0.209 0.000 0.779 316 N N -0.785 118.079 118.700 0.273 0.000 2.273 316 N HA 0.254 4.994 4.740 0.000 0.000 0.231 316 N C -0.186 175.330 175.510 0.010 0.000 1.134 316 N CA -0.094 53.029 53.050 0.122 0.000 0.856 316 N CB 0.151 38.707 38.487 0.115 0.000 1.068 316 N HN 0.128 nan 8.380 nan 0.000 0.510 317 L N 0.610 121.834 121.223 0.000 0.000 2.386 317 L HA 0.450 4.790 4.340 0.000 0.000 0.271 317 L C -0.219 176.616 176.870 -0.059 0.000 0.993 317 L CA -1.205 53.593 54.840 -0.070 0.000 0.819 317 L CB 2.365 44.357 42.059 -0.112 0.000 1.294 317 L HN -0.144 nan 8.230 nan 0.000 0.414 318 V N 2.501 122.373 119.914 -0.070 0.000 2.625 318 V HA -0.127 3.993 4.120 0.000 0.000 0.305 318 V C 0.300 176.363 176.094 -0.052 0.000 1.055 318 V CA 0.394 62.663 62.300 -0.053 0.000 1.209 318 V CB 0.741 32.530 31.823 -0.056 0.000 0.877 318 V HN 0.723 nan 8.190 nan 0.000 0.489 319 Q N 4.322 124.111 119.800 -0.019 0.000 2.278 319 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 319 Q C -0.781 175.232 176.000 0.020 0.000 0.928 319 Q CA -0.504 55.301 55.803 0.004 0.000 0.932 319 Q CB 1.477 30.236 28.738 0.036 0.000 1.221 319 Q HN 0.663 nan 8.270 nan 0.000 0.434 320 L N 4.986 126.203 121.223 -0.009 0.000 2.410 320 L HA 0.168 4.508 4.340 0.000 0.000 0.273 320 L C -0.466 176.518 176.870 0.190 0.000 1.152 320 L CA 0.757 55.578 54.840 -0.031 0.000 0.855 320 L CB 0.378 42.261 42.059 -0.294 0.000 1.129 320 L HN 0.993 nan 8.230 nan 0.000 0.463 321 L N 4.367 125.703 121.223 0.189 0.000 2.500 321 L HA 0.525 4.865 4.340 0.000 0.000 0.219 321 L C 0.932 178.002 176.870 0.332 0.000 1.057 321 L CA 0.377 55.393 54.840 0.293 0.000 0.854 321 L CB -0.005 42.188 42.059 0.223 0.000 1.078 321 L HN 0.843 nan 8.230 nan 0.000 0.480 322 G N -0.263 108.663 108.800 0.209 0.000 2.356 322 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 322 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 322 G C -1.857 173.101 174.900 0.096 0.000 1.423 322 G CA 0.068 45.300 45.100 0.220 0.000 0.806 322 G HN -0.103 nan 8.290 nan 0.000 0.527 323 V N -3.969 116.018 119.914 0.122 0.000 3.181 323 V HA 0.837 4.958 4.120 0.000 0.000 0.308 323 V C -0.697 175.467 176.094 0.117 0.000 1.214 323 V CA -1.087 61.282 62.300 0.116 0.000 1.053 323 V CB 1.646 33.519 31.823 0.083 0.000 1.069 323 V HN 1.332 nan 8.190 nan 0.000 0.441 324 C N 1.882 121.274 119.300 0.153 0.000 2.978 324 C HA 0.640 5.100 4.460 0.000 0.000 0.274 324 C C 0.954 176.020 174.990 0.126 0.000 1.087 324 C CA 0.351 59.392 59.018 0.040 0.000 1.453 324 C CB -0.245 27.404 27.740 -0.152 0.000 1.838 324 C HN 1.097 nan 8.230 nan 0.000 0.470 325 T N -2.175 112.492 114.554 0.189 0.000 3.296 325 T HA 0.216 4.566 4.350 0.000 0.000 0.285 325 T C 1.022 175.878 174.700 0.260 0.000 1.014 325 T CA -0.247 62.098 62.100 0.409 0.000 0.920 325 T CB -0.054 69.031 68.868 0.362 0.000 1.143 325 T HN 0.573 nan 8.240 nan 0.000 0.522 326 R N 0.487 121.017 120.500 0.049 0.000 2.167 326 R HA 0.332 4.672 4.340 0.000 0.000 0.201 326 R C -0.345 175.892 176.300 -0.105 0.000 1.024 326 R CA 0.500 56.603 56.100 0.006 0.000 1.053 326 R CB 0.338 30.628 30.300 -0.017 0.000 0.987 326 R HN 0.318 nan 8.270 nan 0.000 0.493 327 E N -0.077 119.964 120.200 -0.265 0.000 2.293 327 E HA 0.336 4.686 4.350 0.000 0.000 0.270 327 E C -2.701 173.472 176.600 -0.711 0.000 0.879 327 E CA -2.305 53.862 56.400 -0.388 0.000 0.756 327 E CB 1.876 31.420 29.700 -0.261 0.000 1.208 327 E HN -0.159 nan 8.360 nan 0.000 0.428 328 P HA 0.268 nan 4.420 nan 0.000 0.274 328 P C -2.439 174.558 177.300 -0.505 0.000 1.231 328 P CA -1.229 61.334 63.100 -0.896 0.000 0.790 328 P CB 0.080 31.424 31.700 -0.592 0.000 0.951 329 P HA 0.222 nan 4.420 nan 0.000 0.281 329 P C -0.773 176.279 177.300 -0.414 0.000 1.252 329 P CA -0.129 62.778 63.100 -0.322 0.000 0.778 329 P CB 0.138 31.799 31.700 -0.063 0.000 0.895 330 F N 1.956 121.781 119.950 -0.209 0.000 2.506 330 F HA 0.212 4.740 4.527 0.000 0.000 0.351 330 F C 0.754 176.684 175.800 0.216 0.000 1.136 330 F CA 0.578 58.505 58.000 -0.122 0.000 1.298 330 F CB 0.044 38.931 39.000 -0.189 0.000 1.145 330 F HN 0.279 nan 8.300 nan 0.000 0.593 331 Y N 1.831 122.320 120.300 0.315 0.000 2.536 331 Y HA 0.657 5.207 4.550 0.000 0.000 0.347 331 Y C -0.314 175.784 175.900 0.329 0.000 1.000 331 Y CA -1.360 56.922 58.100 0.303 0.000 1.051 331 Y CB 2.423 40.936 38.460 0.089 0.000 1.259 331 Y HN 0.231 nan 8.280 nan 0.000 0.468 332 I N 4.300 125.092 120.570 0.369 0.000 2.468 332 I HA 0.277 4.447 4.170 0.000 0.000 0.284 332 I C -1.334 174.800 176.117 0.027 0.000 1.038 332 I CA -0.577 60.767 61.300 0.073 0.000 1.083 332 I CB 1.576 39.473 38.000 -0.172 0.000 1.223 332 I HN 0.362 nan 8.210 nan 0.000 0.443 333 I N 5.827 126.394 120.570 -0.005 0.000 2.377 333 I HA 0.526 4.696 4.170 0.000 0.000 0.293 333 I C 0.485 176.592 176.117 -0.017 0.000 0.987 333 I CA -0.070 61.207 61.300 -0.037 0.000 1.185 333 I CB 1.943 39.869 38.000 -0.124 0.000 1.341 333 I HN 0.560 nan 8.210 nan 0.000 0.455 334 T N 0.726 115.285 114.554 0.008 0.000 2.865 334 T HA 0.560 4.910 4.350 0.000 0.000 0.294 334 T C -0.556 174.189 174.700 0.076 0.000 1.119 334 T CA -0.970 61.150 62.100 0.035 0.000 1.007 334 T CB 1.484 70.356 68.868 0.008 0.000 1.225 334 T HN 0.598 nan 8.240 nan 0.000 0.515 335 E N 0.185 120.439 120.200 0.091 0.000 2.383 335 E HA 0.349 4.699 4.350 0.000 0.000 0.264 335 E C -1.112 175.564 176.600 0.127 0.000 1.050 335 E CA -0.770 55.707 56.400 0.127 0.000 0.896 335 E CB 0.438 30.203 29.700 0.108 0.000 0.982 335 E HN 0.529 nan 8.360 nan 0.000 0.424 336 F N 4.771 124.735 119.950 0.024 0.000 2.438 336 F HA 0.220 4.748 4.527 0.000 0.000 0.356 336 F C -0.401 175.403 175.800 0.007 0.000 1.099 336 F CA -0.650 57.349 58.000 -0.002 0.000 1.185 336 F CB 0.618 39.619 39.000 0.001 0.000 1.115 336 F HN 0.347 nan 8.300 nan 0.000 0.526 337 M N 6.389 125.646 119.600 -0.572 0.000 2.108 337 M HA 0.124 4.605 4.480 0.000 0.000 0.354 337 M C 1.324 177.324 176.300 -0.500 0.000 1.229 337 M CA -0.106 54.981 55.300 -0.355 0.000 1.081 337 M CB 0.931 33.389 32.600 -0.236 0.000 1.606 337 M HN 0.745 nan 8.290 nan 0.000 0.467 338 T N 2.552 117.025 114.554 -0.134 0.000 2.592 338 T HA -0.213 4.137 4.350 0.000 0.000 0.267 338 T C 1.096 175.672 174.700 -0.207 0.000 1.060 338 T CA 2.175 64.225 62.100 -0.083 0.000 1.167 338 T CB -0.328 68.497 68.868 -0.073 0.000 0.863 338 T HN 0.579 nan 8.240 nan 0.000 0.431 339 Y N 1.659 121.915 120.300 -0.074 0.000 2.502 339 Y HA 0.373 4.923 4.550 0.000 0.000 0.295 339 Y C 1.774 177.667 175.900 -0.012 0.000 1.193 339 Y CA -0.001 58.090 58.100 -0.015 0.000 1.295 339 Y CB -0.731 37.664 38.460 -0.107 0.000 1.059 339 Y HN 0.506 nan 8.280 nan 0.000 0.514 340 G N 1.209 109.990 108.800 -0.032 0.000 2.645 340 G HA2 -0.361 3.599 3.960 0.000 0.000 0.239 340 G HA3 -0.361 3.599 3.960 0.000 0.000 0.239 340 G C -0.297 174.637 174.900 0.057 0.000 1.331 340 G CA -0.355 44.730 45.100 -0.026 0.000 0.890 340 G HN 0.647 nan 8.290 nan 0.000 0.572 341 N N -0.226 118.557 118.700 0.139 0.000 2.508 341 N HA 0.370 5.111 4.740 0.000 0.000 0.264 341 N C 1.347 176.979 175.510 0.204 0.000 1.216 341 N CA 0.193 53.366 53.050 0.205 0.000 0.943 341 N CB 1.064 39.722 38.487 0.285 0.000 1.113 341 N HN 1.084 nan 8.380 nan 0.000 0.447 342 L N 1.833 123.160 121.223 0.174 0.000 2.127 342 L HA -0.047 4.293 4.340 0.000 0.000 0.211 342 L C 1.655 178.659 176.870 0.224 0.000 1.089 342 L CA 1.367 56.316 54.840 0.182 0.000 0.757 342 L CB -0.854 41.268 42.059 0.104 0.000 0.899 342 L HN 0.825 nan 8.230 nan 0.000 0.434 343 L N -0.445 120.893 121.223 0.191 0.000 1.976 343 L HA -0.184 4.156 4.340 0.000 0.000 0.209 343 L C 2.122 179.098 176.870 0.175 0.000 1.071 343 L CA 2.010 56.956 54.840 0.177 0.000 0.746 343 L CB -1.112 41.042 42.059 0.159 0.000 0.890 343 L HN 0.307 nan 8.230 nan 0.000 0.432 344 D N -1.587 118.917 120.400 0.174 0.000 2.144 344 D HA -0.255 4.385 4.640 0.000 0.000 0.199 344 D C 2.047 178.452 176.300 0.174 0.000 0.984 344 D CA 1.586 55.677 54.000 0.153 0.000 0.834 344 D CB -0.323 40.562 40.800 0.141 0.000 0.955 344 D HN 0.472 nan 8.370 nan 0.000 0.465 345 Y N 1.657 122.024 120.300 0.112 0.000 2.097 345 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 345 Y C 2.292 178.257 175.900 0.108 0.000 1.152 345 Y CA 1.387 59.558 58.100 0.118 0.000 1.136 345 Y CB -0.530 37.999 38.460 0.115 0.000 0.975 345 Y HN -0.096 nan 8.280 nan 0.000 0.498 346 L N -0.285 121.028 121.223 0.150 0.000 2.079 346 L HA -0.246 4.094 4.340 0.000 0.000 0.210 346 L C 2.585 179.502 176.870 0.078 0.000 1.081 346 L CA 1.585 56.489 54.840 0.106 0.000 0.752 346 L CB -0.429 41.721 42.059 0.151 0.000 0.896 346 L HN 0.205 nan 8.230 nan 0.000 0.433 347 R N -0.160 120.379 120.500 0.066 0.000 2.093 347 R HA -0.094 4.246 4.340 0.000 0.000 0.224 347 R C 1.642 177.929 176.300 -0.021 0.000 1.101 347 R CA 1.064 57.189 56.100 0.042 0.000 0.979 347 R CB 0.000 30.340 30.300 0.066 0.000 0.877 347 R HN 0.452 nan 8.270 nan 0.000 0.441 348 E N 0.085 120.259 120.200 -0.043 0.000 2.474 348 E HA 0.020 4.370 4.350 0.000 0.000 0.195 348 E C 0.570 177.087 176.600 -0.139 0.000 1.039 348 E CA -0.190 56.174 56.400 -0.061 0.000 0.881 348 E CB 0.308 30.007 29.700 -0.002 0.000 0.970 348 E HN 0.327 nan 8.360 nan 0.000 0.486 349 C N 0.879 120.023 119.300 -0.260 0.000 2.649 349 C HA 0.264 4.724 4.460 0.000 0.000 0.377 349 C C 0.648 175.500 174.990 -0.231 0.000 1.321 349 C CA -1.197 57.610 59.018 -0.351 0.000 2.368 349 C CB 0.268 27.641 27.740 -0.612 0.000 2.597 349 C HN 0.222 nan 8.230 nan 0.000 0.678 350 N N 1.256 119.850 118.700 -0.177 0.000 2.437 350 N HA 0.189 4.929 4.740 0.000 0.000 0.243 350 N C 0.771 176.191 175.510 -0.150 0.000 1.041 350 N CA -0.214 52.757 53.050 -0.132 0.000 0.940 350 N CB 0.408 38.859 38.487 -0.060 0.000 1.133 350 N HN 0.719 nan 8.380 nan 0.000 0.506 351 R N 1.636 121.993 120.500 -0.239 0.000 2.377 351 R HA -0.049 4.291 4.340 0.000 0.000 0.207 351 R C 0.890 177.125 176.300 -0.108 0.000 1.075 351 R CA 0.610 56.551 56.100 -0.265 0.000 1.035 351 R CB 0.260 30.238 30.300 -0.537 0.000 0.857 351 R HN 0.612 nan 8.270 nan 0.000 0.475 352 Q N 0.140 119.895 119.800 -0.074 0.000 2.259 352 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 352 Q C 1.737 177.734 176.000 -0.005 0.000 0.938 352 Q CA 0.879 56.661 55.803 -0.035 0.000 0.872 352 Q CB 0.153 28.873 28.738 -0.031 0.000 0.971 352 Q HN 0.449 nan 8.270 nan 0.000 0.494 353 E N 0.705 120.909 120.200 0.007 0.000 2.107 353 E HA -0.050 4.300 4.350 0.000 0.000 0.191 353 E C -0.068 176.553 176.600 0.035 0.000 0.982 353 E CA 0.572 57.008 56.400 0.060 0.000 0.809 353 E CB 0.576 30.334 29.700 0.095 0.000 0.756 353 E HN -0.020 nan 8.360 nan 0.000 0.459 354 V N 3.124 123.040 119.914 0.002 0.000 2.192 354 V HA 0.131 4.251 4.120 0.000 0.000 0.264 354 V C 0.175 176.308 176.094 0.065 0.000 1.155 354 V CA -0.245 62.050 62.300 -0.009 0.000 1.005 354 V CB 0.160 32.018 31.823 0.058 0.000 1.201 354 V HN 0.221 nan 8.190 nan 0.000 0.468 355 S N 2.655 118.360 115.700 0.008 0.000 2.646 355 S HA 0.655 5.125 4.470 0.000 0.000 0.273 355 S C 1.705 176.295 174.600 -0.017 0.000 1.168 355 S CA 0.104 58.319 58.200 0.026 0.000 1.013 355 S CB 1.472 64.666 63.200 -0.010 0.000 1.098 355 S HN 0.655 nan 8.310 nan 0.000 0.544 356 A N 0.279 123.075 122.820 -0.040 0.000 1.917 356 A HA -0.055 4.265 4.320 0.000 0.000 0.219 356 A C 2.210 179.721 177.584 -0.122 0.000 1.182 356 A CA 2.018 53.996 52.037 -0.098 0.000 0.633 356 A CB -1.607 17.323 19.000 -0.117 0.000 0.819 356 A HN 0.769 nan 8.150 nan 0.000 0.448 357 V N -0.407 119.439 119.914 -0.114 0.000 2.343 357 V HA -0.241 3.879 4.120 0.000 0.000 0.247 357 V C 2.550 178.608 176.094 -0.060 0.000 1.051 357 V CA 2.023 64.260 62.300 -0.105 0.000 1.036 357 V CB -0.762 31.006 31.823 -0.091 0.000 0.654 357 V HN 0.402 nan 8.190 nan 0.000 0.451 358 V N -0.291 119.576 119.914 -0.077 0.000 2.427 358 V HA -0.211 3.909 4.120 0.000 0.000 0.248 358 V C 2.262 178.310 176.094 -0.077 0.000 1.051 358 V CA 1.696 63.939 62.300 -0.096 0.000 1.048 358 V CB -0.539 31.106 31.823 -0.297 0.000 0.666 358 V HN 0.442 nan 8.190 nan 0.000 0.456 359 L N -0.648 120.506 121.223 -0.114 0.000 2.056 359 L HA -0.163 4.177 4.340 0.000 0.000 0.207 359 L C 2.475 179.254 176.870 -0.152 0.000 1.078 359 L CA 1.163 55.912 54.840 -0.152 0.000 0.749 359 L CB -0.643 41.286 42.059 -0.218 0.000 0.901 359 L HN 0.344 nan 8.230 nan 0.000 0.433 360 L N -0.796 120.352 121.223 -0.126 0.000 2.046 360 L HA -0.273 4.067 4.340 0.000 0.000 0.208 360 L C 2.507 179.287 176.870 -0.151 0.000 1.077 360 L CA 1.828 56.573 54.840 -0.158 0.000 0.747 360 L CB -0.819 41.196 42.059 -0.074 0.000 0.896 360 L HN 0.199 nan 8.230 nan 0.000 0.432 361 Y N -0.193 120.005 120.300 -0.171 0.000 2.200 361 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 361 Y C 2.318 178.152 175.900 -0.111 0.000 1.137 361 Y CA 1.977 60.006 58.100 -0.118 0.000 1.163 361 Y CB -0.396 38.025 38.460 -0.066 0.000 0.988 361 Y HN 0.230 nan 8.280 nan 0.000 0.518 362 M N -0.531 118.915 119.600 -0.256 0.000 2.132 362 M HA -0.133 4.347 4.480 0.000 0.000 0.263 362 M C 2.428 178.602 176.300 -0.209 0.000 1.065 362 M CA 1.630 56.746 55.300 -0.306 0.000 1.122 362 M CB -0.615 31.869 32.600 -0.193 0.000 1.365 362 M HN 0.362 nan 8.290 nan 0.000 0.411 363 A N 0.044 122.732 122.820 -0.221 0.000 1.930 363 A HA -0.107 4.213 4.320 0.000 0.000 0.217 363 A C 2.194 179.669 177.584 -0.182 0.000 1.175 363 A CA 1.974 53.907 52.037 -0.173 0.000 0.627 363 A CB -0.999 17.794 19.000 -0.344 0.000 0.815 363 A HN 0.439 nan 8.150 nan 0.000 0.443 364 T N 0.119 114.447 114.554 -0.377 0.000 2.777 364 T HA -0.168 4.182 4.350 0.000 0.000 0.266 364 T C 2.056 176.794 174.700 0.065 0.000 1.040 364 T CA 1.697 63.694 62.100 -0.172 0.000 1.141 364 T CB -0.263 68.534 68.868 -0.119 0.000 0.868 364 T HN 0.621 nan 8.240 nan 0.000 0.444 365 Q N 0.267 120.043 119.800 -0.041 0.000 2.084 365 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 365 Q C 2.365 178.380 176.000 0.026 0.000 0.978 365 Q CA 1.272 57.066 55.803 -0.015 0.000 0.844 365 Q CB -0.394 28.220 28.738 -0.207 0.000 0.898 365 Q HN 0.514 nan 8.270 nan 0.000 0.426 366 I N 0.770 121.358 120.570 0.030 0.000 2.226 366 I HA -0.287 3.883 4.170 0.000 0.000 0.245 366 I C 2.620 178.750 176.117 0.021 0.000 1.100 366 I CA 1.373 62.712 61.300 0.064 0.000 1.374 366 I CB -0.410 37.714 38.000 0.207 0.000 1.057 366 I HN 0.245 nan 8.210 nan 0.000 0.413 367 S N -0.678 115.086 115.700 0.106 0.000 2.423 367 S HA -0.191 4.280 4.470 0.000 0.000 0.231 367 S C 2.121 176.744 174.600 0.037 0.000 1.014 367 S CA 1.466 59.652 58.200 -0.024 0.000 0.965 367 S CB -0.463 62.850 63.200 0.189 0.000 0.785 367 S HN 0.419 nan 8.310 nan 0.000 0.495 368 S N 1.792 117.586 115.700 0.156 0.000 2.368 368 S HA 0.082 4.552 4.470 0.000 0.000 0.224 368 S C 2.150 176.612 174.600 -0.230 0.000 1.029 368 S CA 1.118 59.350 58.200 0.053 0.000 0.988 368 S CB -0.919 62.410 63.200 0.215 0.000 0.838 368 S HN 0.794 nan 8.310 nan 0.000 0.462 369 A N 1.743 124.361 122.820 -0.337 0.000 1.933 369 A HA -0.009 4.311 4.320 0.000 0.000 0.218 369 A C 2.226 179.575 177.584 -0.393 0.000 1.175 369 A CA 1.611 53.292 52.037 -0.593 0.000 0.628 369 A CB -0.539 18.259 19.000 -0.337 0.000 0.814 369 A HN 0.549 nan 8.150 nan 0.000 0.444 370 M N -0.709 118.619 119.600 -0.452 0.000 2.254 370 M HA -0.061 4.419 4.480 0.000 0.000 0.265 370 M C 1.946 177.981 176.300 -0.441 0.000 1.066 370 M CA 1.476 56.342 55.300 -0.725 0.000 1.123 370 M CB -1.301 30.209 32.600 -1.816 0.000 1.388 370 M HN 0.707 nan 8.290 nan 0.000 0.425 371 E N -0.394 119.674 120.200 -0.219 0.000 2.110 371 E HA -0.251 4.100 4.350 0.000 0.000 0.193 371 E C 2.019 178.631 176.600 0.020 0.000 0.988 371 E CA 1.204 57.608 56.400 0.007 0.000 0.804 371 E CB -0.152 29.550 29.700 0.003 0.000 0.745 371 E HN 0.497 nan 8.360 nan 0.000 0.458 372 Y N 0.966 121.168 120.300 -0.162 0.000 2.163 372 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 372 Y C 1.938 177.829 175.900 -0.016 0.000 1.136 372 Y CA 1.569 59.617 58.100 -0.087 0.000 1.147 372 Y CB -0.198 38.143 38.460 -0.198 0.000 0.987 372 Y HN 0.006 nan 8.280 nan 0.000 0.509 373 L N 0.294 121.529 121.223 0.020 0.000 2.079 373 L HA -0.231 4.109 4.340 0.000 0.000 0.210 373 L C 2.554 179.461 176.870 0.062 0.000 1.081 373 L CA 1.977 56.851 54.840 0.056 0.000 0.752 373 L CB -0.643 41.451 42.059 0.059 0.000 0.896 373 L HN 0.360 nan 8.230 nan 0.000 0.433 374 E N 0.760 120.990 120.200 0.050 0.000 2.051 374 E HA -0.299 4.051 4.350 0.000 0.000 0.192 374 E C 2.259 178.870 176.600 0.018 0.000 0.991 374 E CA 1.498 57.956 56.400 0.096 0.000 0.799 374 E CB 0.040 29.853 29.700 0.189 0.000 0.748 374 E HN 0.298 nan 8.360 nan 0.000 0.449 375 K N 0.368 120.751 120.400 -0.029 0.000 2.057 375 K HA -0.127 4.193 4.320 0.000 0.000 0.207 375 K C 1.514 178.043 176.600 -0.118 0.000 1.049 375 K CA 1.168 57.416 56.287 -0.066 0.000 0.931 375 K CB 0.125 32.580 32.500 -0.076 0.000 0.714 375 K HN -0.063 nan 8.250 nan 0.000 0.440 376 K N 1.212 121.506 120.400 -0.176 0.000 2.522 376 K HA 0.021 4.341 4.320 0.000 0.000 0.194 376 K C -0.163 176.292 176.600 -0.243 0.000 1.026 376 K CA 0.124 56.312 56.287 -0.165 0.000 1.119 376 K CB -0.022 32.418 32.500 -0.100 0.000 0.856 376 K HN 0.286 nan 8.250 nan 0.000 0.513 377 N N 0.337 118.937 118.700 -0.166 0.000 2.725 377 N HA -0.204 4.536 4.740 0.000 0.000 0.249 377 N C -0.584 174.752 175.510 -0.291 0.000 1.103 377 N CA 1.004 53.932 53.050 -0.202 0.000 0.707 377 N CB -1.771 36.573 38.487 -0.238 0.000 1.043 377 N HN 0.157 nan 8.380 nan 0.000 0.553 378 F N 0.216 120.136 119.950 -0.050 0.000 2.450 378 F HA 0.660 5.187 4.527 -0.000 0.000 0.328 378 F C 1.138 176.942 175.800 0.006 0.000 1.068 378 F CA -0.695 57.282 58.000 -0.038 0.000 1.007 378 F CB 1.280 40.245 39.000 -0.059 0.000 1.251 378 F HN -0.178 nan 8.300 nan 0.000 0.492 379 I N 1.248 121.961 120.570 0.238 0.000 2.582 379 I HA 0.161 4.331 4.170 0.000 0.000 0.292 379 I C 0.536 176.742 176.117 0.147 0.000 1.066 379 I CA -0.607 60.808 61.300 0.191 0.000 1.053 379 I CB 2.093 40.189 38.000 0.160 0.000 1.241 379 I HN 0.698 nan 8.210 nan 0.000 0.421 380 H N 6.009 125.141 119.070 0.103 0.000 2.294 380 H HA 0.132 4.688 4.556 0.000 0.000 0.306 380 H C 0.973 176.319 175.328 0.030 0.000 1.065 380 H CA 1.860 57.932 56.048 0.040 0.000 1.343 380 H CB 0.564 30.344 29.762 0.030 0.000 1.396 380 H HN 0.615 nan 8.280 nan 0.000 0.506 381 R N -0.885 119.793 120.500 0.297 0.000 3.405 381 R HA -0.158 4.182 4.340 0.000 0.000 0.458 381 R C -0.500 175.952 176.300 0.254 0.000 0.589 381 R CA 1.265 57.486 56.100 0.200 0.000 1.480 381 R CB -1.517 28.723 30.300 -0.100 0.000 2.107 381 R HN 0.375 nan 8.270 nan 0.000 0.379 382 D N 0.530 121.206 120.400 0.461 0.000 3.100 382 D HA 0.168 4.808 4.640 0.000 0.000 0.350 382 D C -1.169 175.199 176.300 0.113 0.000 1.310 382 D CA -0.372 53.798 54.000 0.284 0.000 0.741 382 D CB 0.285 41.213 40.800 0.215 0.000 1.248 382 D HN 0.019 nan 8.370 nan 0.000 0.527 383 L N 1.631 122.851 121.223 -0.005 0.000 2.410 383 L HA 0.692 5.032 4.340 0.000 0.000 0.273 383 L C -0.405 176.444 176.870 -0.035 0.000 1.144 383 L CA 0.324 55.030 54.840 -0.224 0.000 0.863 383 L CB 0.542 42.572 42.059 -0.047 0.000 1.140 383 L HN 0.285 nan 8.230 nan 0.000 0.463 384 A N 3.728 126.481 122.820 -0.112 0.000 2.567 384 A HA 0.648 4.968 4.320 0.000 0.000 0.291 384 A C 0.367 177.933 177.584 -0.031 0.000 1.048 384 A CA -0.138 51.835 52.037 -0.107 0.000 0.661 384 A CB 0.015 18.625 19.000 -0.650 0.000 1.288 384 A HN 1.046 nan 8.150 nan 0.000 0.424 385 A N 0.662 123.530 122.820 0.081 0.000 1.933 385 A HA -0.131 4.189 4.320 0.000 0.000 0.218 385 A C 1.932 179.570 177.584 0.090 0.000 1.175 385 A CA 2.048 54.143 52.037 0.098 0.000 0.628 385 A CB -0.655 18.441 19.000 0.161 0.000 0.814 385 A HN 1.185 nan 8.150 nan 0.000 0.444 386 R N -0.874 119.656 120.500 0.051 0.000 2.193 386 R HA -0.042 4.298 4.340 0.000 0.000 0.229 386 R C 0.563 177.009 176.300 0.244 0.000 1.110 386 R CA 1.547 57.718 56.100 0.119 0.000 0.988 386 R CB -0.466 29.853 30.300 0.031 0.000 0.871 386 R HN 0.313 nan 8.270 nan 0.000 0.458 387 N N 0.077 118.823 118.700 0.076 0.000 2.251 387 N HA 0.127 4.867 4.740 0.000 0.000 0.217 387 N C -0.995 174.411 175.510 -0.172 0.000 1.124 387 N CA -0.049 52.944 53.050 -0.094 0.000 0.843 387 N CB 0.468 38.850 38.487 -0.176 0.000 1.024 387 N HN 0.170 nan 8.380 nan 0.000 0.501 388 C N 0.488 119.802 119.300 0.024 0.000 2.529 388 C HA 0.581 5.041 4.460 0.000 0.000 0.329 388 C C -0.340 174.712 174.990 0.102 0.000 1.194 388 C CA -0.837 58.183 59.018 0.004 0.000 1.779 388 C CB 1.548 29.285 27.740 -0.004 0.000 2.322 388 C HN 0.103 nan 8.230 nan 0.000 0.500 389 L N 2.105 123.355 121.223 0.046 0.000 2.342 389 L HA 0.743 5.083 4.340 0.000 0.000 0.271 389 L C -0.395 176.442 176.870 -0.055 0.000 1.008 389 L CA -0.400 54.461 54.840 0.035 0.000 0.818 389 L CB 1.916 43.995 42.059 0.033 0.000 1.296 389 L HN 0.449 nan 8.230 nan 0.000 0.427 390 V N 1.950 121.805 119.914 -0.097 0.000 2.448 390 V HA 0.835 4.955 4.120 0.000 0.000 0.295 390 V C 0.481 176.533 176.094 -0.070 0.000 1.025 390 V CA -0.459 61.720 62.300 -0.202 0.000 0.859 390 V CB 1.197 32.688 31.823 -0.553 0.000 0.988 390 V HN 0.891 nan 8.190 nan 0.000 0.431 391 G N 3.038 111.812 108.800 -0.044 0.000 2.828 391 G HA2 0.550 4.510 3.960 0.000 0.000 0.244 391 G HA3 0.550 4.510 3.960 0.000 0.000 0.244 391 G C -0.440 174.542 174.900 0.136 0.000 1.365 391 G CA -0.511 44.632 45.100 0.073 0.000 1.041 391 G HN 0.535 nan 8.290 nan 0.000 0.560 392 E N 0.887 121.178 120.200 0.151 0.000 2.392 392 E HA 0.070 4.420 4.350 0.000 0.000 0.259 392 E C -0.094 176.514 176.600 0.014 0.000 1.108 392 E CA -0.185 56.301 56.400 0.143 0.000 0.916 392 E CB 0.344 30.117 29.700 0.122 0.000 0.989 392 E HN 0.483 nan 8.360 nan 0.000 0.432 393 N N 1.366 120.021 118.700 -0.075 0.000 2.735 393 N HA -0.247 4.493 4.740 0.000 0.000 0.248 393 N C -0.562 174.904 175.510 -0.073 0.000 1.083 393 N CA 1.285 54.243 53.050 -0.154 0.000 0.703 393 N CB -2.007 36.462 38.487 -0.030 0.000 1.005 393 N HN 0.760 nan 8.380 nan 0.000 0.550 394 H N -3.625 115.433 119.070 -0.020 0.000 2.958 394 H HA -0.204 4.352 4.556 0.000 0.000 0.274 394 H C 0.517 175.798 175.328 -0.077 0.000 1.184 394 H CA 0.604 56.634 56.048 -0.030 0.000 1.143 394 H CB -1.072 28.787 29.762 0.162 0.000 1.297 394 H HN 0.367 nan 8.280 nan 0.000 0.356 395 L N 1.241 122.474 121.223 0.017 0.000 2.416 395 L HA 0.402 4.742 4.340 0.000 0.000 0.272 395 L C -0.138 176.655 176.870 -0.128 0.000 1.161 395 L CA -0.021 54.788 54.840 -0.051 0.000 0.845 395 L CB 0.968 43.026 42.059 -0.001 0.000 1.119 395 L HN 0.064 nan 8.230 nan 0.000 0.464 396 V N 5.315 125.124 119.914 -0.174 0.000 2.656 396 V HA 0.570 4.690 4.120 0.000 0.000 0.307 396 V C -0.317 175.718 176.094 -0.099 0.000 1.051 396 V CA -0.886 61.325 62.300 -0.149 0.000 0.893 396 V CB 1.887 33.604 31.823 -0.177 0.000 0.999 396 V HN 0.758 nan 8.190 nan 0.000 0.426 397 K N 2.631 122.987 120.400 -0.074 0.000 2.422 397 K HA 0.683 5.003 4.320 0.000 0.000 0.251 397 K C -1.334 175.223 176.600 -0.072 0.000 0.933 397 K CA -0.817 55.434 56.287 -0.059 0.000 0.798 397 K CB 2.815 35.288 32.500 -0.045 0.000 1.238 397 K HN 0.396 nan 8.250 nan 0.000 0.428 398 V N 2.285 122.148 119.914 -0.085 0.000 2.583 398 V HA 0.452 4.572 4.120 0.000 0.000 0.287 398 V C 0.083 176.103 176.094 -0.123 0.000 1.051 398 V CA -0.017 62.219 62.300 -0.106 0.000 1.010 398 V CB 1.064 32.826 31.823 -0.103 0.000 0.988 398 V HN 0.967 nan 8.190 nan 0.000 0.478 399 A N 3.795 126.489 122.820 -0.210 0.000 2.475 399 A HA 0.855 5.175 4.320 0.000 0.000 0.281 399 A C -1.150 176.222 177.584 -0.353 0.000 1.263 399 A CA -0.496 51.328 52.037 -0.356 0.000 0.776 399 A CB 1.891 20.507 19.000 -0.639 0.000 1.347 399 A HN 0.670 nan 8.150 nan 0.000 0.443 400 D N -0.682 119.426 120.400 -0.486 0.000 2.319 400 D HA 0.386 5.026 4.640 0.000 0.000 0.237 400 D C -0.865 175.289 176.300 -0.244 0.000 1.353 400 D CA -0.278 53.523 54.000 -0.332 0.000 0.992 400 D CB 0.082 40.672 40.800 -0.351 0.000 1.368 400 D HN 0.288 nan 8.370 nan 0.000 0.564 401 F N 1.562 121.541 119.950 0.049 0.000 2.797 401 F HA 0.248 4.775 4.527 0.000 0.000 0.302 401 F C 1.974 177.788 175.800 0.024 0.000 1.130 401 F CA -0.113 57.926 58.000 0.065 0.000 1.387 401 F CB 0.477 39.603 39.000 0.211 0.000 1.107 401 F HN 0.579 nan 8.300 nan 0.000 0.577 402 G N 1.833 110.691 108.800 0.097 0.000 2.372 402 G HA2 -0.292 3.668 3.960 0.000 0.000 0.297 402 G HA3 -0.292 3.668 3.960 0.000 0.000 0.297 402 G C 0.618 175.502 174.900 -0.027 0.000 1.005 402 G CA 0.168 45.267 45.100 -0.001 0.000 1.173 402 G HN 0.504 nan 8.290 nan 0.000 0.511 403 L N 0.710 121.900 121.223 -0.056 0.000 2.341 403 L HA -0.025 4.315 4.340 0.000 0.000 0.214 403 L C 3.008 179.517 176.870 -0.601 0.000 1.115 403 L CA 1.248 55.988 54.840 -0.168 0.000 0.820 403 L CB -0.446 41.633 42.059 0.033 0.000 0.944 403 L HN 0.659 nan 8.230 nan 0.000 0.452 404 S N 1.077 116.202 115.700 -0.959 0.000 2.409 404 S HA -0.306 4.164 4.470 0.000 0.000 0.237 404 S C 1.827 176.110 174.600 -0.529 0.000 1.060 404 S CA 1.572 59.051 58.200 -1.201 0.000 1.052 404 S CB -0.369 62.512 63.200 -0.531 0.000 0.871 404 S HN 0.540 nan 8.310 nan 0.000 0.465 405 R N -0.165 120.164 120.500 -0.285 0.000 2.543 405 R HA 0.488 4.828 4.340 0.000 0.000 0.323 405 R C 1.065 177.312 176.300 -0.088 0.000 1.002 405 R CA 0.017 56.041 56.100 -0.127 0.000 1.106 405 R CB 0.183 30.441 30.300 -0.071 0.000 1.280 405 R HN 0.406 nan 8.270 nan 0.000 0.549 406 L N -0.411 120.742 121.223 -0.116 0.000 2.526 406 L HA 0.311 4.651 4.340 0.000 0.000 0.210 406 L C 1.082 177.919 176.870 -0.055 0.000 1.048 406 L CA 0.004 54.802 54.840 -0.070 0.000 0.852 406 L CB 0.222 42.242 42.059 -0.064 0.000 1.128 406 L HN 0.133 nan 8.230 nan 0.000 0.482 407 M N 2.578 122.150 119.600 -0.047 0.000 2.760 407 M HA 0.030 4.510 4.480 0.000 0.000 0.314 407 M C 0.178 176.521 176.300 0.072 0.000 1.582 407 M CA 0.153 55.471 55.300 0.030 0.000 1.484 407 M CB 0.008 32.703 32.600 0.158 0.000 1.621 407 M HN 0.117 nan 8.290 nan 0.000 0.470 408 T N 1.974 116.549 114.554 0.035 0.000 4.104 408 T HA 0.557 4.907 4.350 0.000 0.000 0.285 408 T C 0.420 175.155 174.700 0.058 0.000 1.346 408 T CA -0.326 61.802 62.100 0.047 0.000 1.158 408 T CB -0.201 68.681 68.868 0.023 0.000 1.290 408 T HN 0.755 nan 8.240 nan 0.000 0.975 409 G N 0.750 109.604 108.800 0.090 0.000 3.137 409 G HA2 0.437 4.397 3.960 0.000 0.000 0.196 409 G HA3 0.437 4.397 3.960 0.000 0.000 0.196 409 G C -0.678 174.282 174.900 0.099 0.000 1.135 409 G CA -0.537 44.613 45.100 0.084 0.000 0.803 409 G HN 0.327 nan 8.290 nan 0.000 0.619 410 D N -0.812 119.647 120.400 0.098 0.000 2.462 410 D HA 0.208 4.848 4.640 0.000 0.000 0.221 410 D C 1.768 178.133 176.300 0.109 0.000 1.173 410 D CA 0.225 54.284 54.000 0.099 0.000 0.831 410 D CB 0.422 41.272 40.800 0.083 0.000 1.001 410 D HN 0.173 nan 8.370 nan 0.000 0.499 411 T N -0.696 113.920 114.554 0.103 0.000 2.770 411 T HA -0.029 4.321 4.350 0.000 0.000 0.258 411 T C 0.243 174.885 174.700 -0.098 0.000 1.039 411 T CA 0.960 63.065 62.100 0.009 0.000 1.143 411 T CB -0.020 68.787 68.868 -0.102 0.000 0.866 411 T HN 0.093 nan 8.240 nan 0.000 0.428 412 Y N 2.070 122.436 120.300 0.109 0.000 2.331 412 Y HA 0.492 5.043 4.550 0.000 0.000 0.338 412 Y C 0.607 176.584 175.900 0.128 0.000 0.992 412 Y CA -1.089 57.089 58.100 0.130 0.000 1.121 412 Y CB 1.139 39.659 38.460 0.100 0.000 1.184 412 Y HN 0.054 nan 8.280 nan 0.000 0.469 413 T N -0.740 113.980 114.554 0.276 0.000 2.906 413 T HA 0.813 5.163 4.350 0.000 0.000 0.295 413 T C -0.240 174.585 174.700 0.209 0.000 1.075 413 T CA -1.230 60.987 62.100 0.195 0.000 1.005 413 T CB 1.530 70.473 68.868 0.125 0.000 1.136 413 T HN 0.802 nan 8.240 nan 0.000 0.498 414 A N 1.573 124.482 122.820 0.149 0.000 2.567 414 A HA 0.455 4.775 4.320 0.000 0.000 0.240 414 A C 0.002 177.657 177.584 0.118 0.000 1.053 414 A CA 0.399 52.512 52.037 0.127 0.000 0.755 414 A CB -0.865 18.178 19.000 0.072 0.000 0.978 414 A HN 1.217 nan 8.150 nan 0.000 0.507 415 H N 0.618 119.640 119.070 -0.081 0.000 3.155 415 H HA 0.455 5.011 4.556 0.000 0.000 0.328 415 H C -0.039 175.063 175.328 -0.376 0.000 1.059 415 H CA 0.455 56.316 56.048 -0.312 0.000 1.378 415 H CB 0.899 30.312 29.762 -0.581 0.000 1.998 415 H HN 2.004 nan 8.280 nan 0.000 0.480 416 A N 3.058 125.437 122.820 -0.735 0.000 2.745 416 A HA 0.022 4.342 4.320 0.000 0.000 0.296 416 A C 2.010 179.511 177.584 -0.137 0.000 1.500 416 A CA 1.859 53.626 52.037 -0.450 0.000 0.766 416 A CB -2.261 16.456 19.000 -0.472 0.000 1.030 416 A HN 2.365 nan 8.150 nan 0.000 0.489 417 G N -3.078 105.665 108.800 -0.094 0.000 2.220 417 G HA2 0.094 4.054 3.960 0.000 0.000 0.269 417 G HA3 0.094 4.054 3.960 0.000 0.000 0.269 417 G C 0.961 175.898 174.900 0.062 0.000 0.977 417 G CA 1.696 46.791 45.100 -0.008 0.000 0.634 417 G HN 2.604 nan 8.290 nan 0.000 0.539 418 A N -0.924 121.979 122.820 0.138 0.000 2.468 418 A HA 0.862 5.182 4.320 0.000 0.000 0.270 418 A C -0.171 177.617 177.584 0.339 0.000 1.217 418 A CA -0.460 51.726 52.037 0.249 0.000 0.908 418 A CB 1.011 20.240 19.000 0.383 0.000 1.423 418 A HN 0.142 nan 8.150 nan 0.000 0.459 419 K N 0.452 121.076 120.400 0.373 0.000 2.307 419 K HA 0.574 4.894 4.320 0.000 0.000 0.263 419 K C -1.914 175.072 176.600 0.644 0.000 0.973 419 K CA 0.068 56.604 56.287 0.415 0.000 0.846 419 K CB 0.956 33.593 32.500 0.227 0.000 1.100 419 K HN 0.436 nan 8.250 nan 0.000 0.438 420 F N 3.529 123.663 119.950 0.306 0.000 2.508 420 F HA 0.355 4.882 4.527 -0.000 0.000 0.325 420 F C -1.803 174.125 175.800 0.213 0.000 1.090 420 F CA -2.659 55.524 58.000 0.306 0.000 0.945 420 F CB 1.818 40.951 39.000 0.222 0.000 1.156 420 F HN 0.252 nan 8.300 nan 0.000 0.463 421 P HA 0.134 nan 4.420 nan 0.000 0.241 421 P C 0.986 178.451 177.300 0.276 0.000 1.780 421 P CA -0.057 63.025 63.100 -0.030 0.000 1.111 421 P CB 0.106 31.591 31.700 -0.359 0.000 1.852 422 I N 2.267 122.964 120.570 0.213 0.000 2.143 422 I HA -0.289 3.881 4.170 0.000 0.000 0.245 422 I C 1.854 178.020 176.117 0.081 0.000 1.068 422 I CA 1.924 63.289 61.300 0.109 0.000 1.326 422 I CB -1.294 36.700 38.000 -0.011 0.000 1.028 422 I HN 0.314 nan 8.210 nan 0.000 0.412 423 K N -1.093 119.370 120.400 0.105 0.000 2.515 423 K HA -0.137 4.183 4.320 0.000 0.000 0.196 423 K C 1.661 178.222 176.600 -0.064 0.000 1.038 423 K CA 0.692 56.924 56.287 -0.092 0.000 0.967 423 K CB -0.007 32.370 32.500 -0.206 0.000 0.780 423 K HN 0.486 nan 8.250 nan 0.000 0.483 424 W N 1.068 122.460 121.300 0.152 0.000 3.008 424 W HA 0.117 4.777 4.660 0.001 0.000 0.355 424 W C -0.121 176.569 176.519 0.284 0.000 1.095 424 W CA -0.197 57.299 57.345 0.252 0.000 1.738 424 W CB 0.589 30.155 29.460 0.176 0.000 1.091 424 W HN -0.201 nan 8.180 nan 0.000 0.574 425 T N 1.749 116.494 114.554 0.320 0.000 2.817 425 T HA 0.455 4.805 4.350 0.000 0.000 0.293 425 T C 0.475 174.964 174.700 -0.352 0.000 0.964 425 T CA -0.249 61.912 62.100 0.100 0.000 1.085 425 T CB 1.868 70.825 68.868 0.148 0.000 0.921 425 T HN -0.001 nan 8.240 nan 0.000 0.502 426 A N 5.358 127.840 122.820 -0.564 0.000 2.483 426 A HA 0.334 4.654 4.320 0.000 0.000 0.238 426 A C -1.112 175.897 177.584 -0.959 0.000 1.070 426 A CA -1.153 50.168 52.037 -1.194 0.000 0.770 426 A CB -0.158 18.468 19.000 -0.623 0.000 1.008 426 A HN 0.526 nan 8.150 nan 0.000 0.497 427 P HA -0.227 nan 4.420 nan 0.000 0.216 427 P C 1.392 178.306 177.300 -0.643 0.000 1.153 427 P CA 1.729 64.357 63.100 -0.787 0.000 0.858 427 P CB 0.086 30.978 31.700 -1.347 0.000 0.789 428 E N -0.425 119.324 120.200 -0.753 0.000 2.204 428 E HA -0.104 4.246 4.350 0.000 0.000 0.194 428 E C 1.571 177.857 176.600 -0.523 0.000 0.989 428 E CA 1.398 57.400 56.400 -0.664 0.000 0.824 428 E CB -1.106 28.416 29.700 -0.297 0.000 0.756 428 E HN 0.174 nan 8.360 nan 0.000 0.477 429 S N 1.112 116.488 115.700 -0.541 0.000 2.387 429 S HA 0.061 4.531 4.470 0.000 0.000 0.226 429 S C 2.129 176.603 174.600 -0.210 0.000 1.026 429 S CA 0.632 58.469 58.200 -0.605 0.000 0.972 429 S CB -0.190 62.409 63.200 -1.001 0.000 0.814 429 S HN 0.190 nan 8.310 nan 0.000 0.477 430 L N 0.846 121.926 121.223 -0.238 0.000 2.056 430 L HA -0.072 4.268 4.340 0.000 0.000 0.207 430 L C 2.670 179.424 176.870 -0.193 0.000 1.078 430 L CA 1.292 56.027 54.840 -0.176 0.000 0.749 430 L CB -0.491 41.403 42.059 -0.275 0.000 0.901 430 L HN 0.343 nan 8.230 nan 0.000 0.433 431 A N -1.185 121.339 122.820 -0.493 0.000 1.911 431 A HA -0.064 4.257 4.320 0.000 0.000 0.212 431 A C 1.665 179.088 177.584 -0.267 0.000 1.189 431 A CA 0.766 52.444 52.037 -0.598 0.000 0.639 431 A CB -0.336 18.086 19.000 -0.964 0.000 0.839 431 A HN 0.477 nan 8.150 nan 0.000 0.449 432 Y N -1.684 118.562 120.300 -0.090 0.000 2.481 432 Y HA 0.263 4.813 4.550 -0.000 0.000 0.247 432 Y C 0.928 176.828 175.900 -0.000 0.000 1.151 432 Y CA -0.076 57.995 58.100 -0.049 0.000 1.238 432 Y CB 0.236 38.666 38.460 -0.050 0.000 1.179 432 Y HN 0.452 nan 8.280 nan 0.000 0.524 433 N N 1.469 120.242 118.700 0.122 0.000 2.741 433 N HA -0.215 4.525 4.740 0.000 0.000 0.250 433 N C -0.330 175.324 175.510 0.239 0.000 1.115 433 N CA 0.268 53.474 53.050 0.260 0.000 0.724 433 N CB -0.526 38.126 38.487 0.275 0.000 1.090 433 N HN 0.153 nan 8.380 nan 0.000 0.558 434 K N 1.161 121.586 120.400 0.043 0.000 2.262 434 K HA 0.385 4.705 4.320 0.000 0.000 0.282 434 K C -1.224 175.272 176.600 -0.173 0.000 1.066 434 K CA 0.027 56.342 56.287 0.046 0.000 0.901 434 K CB 0.078 32.629 32.500 0.086 0.000 1.089 434 K HN 0.137 nan 8.250 nan 0.000 0.476 435 F N 2.203 122.193 119.950 0.068 0.000 2.508 435 F HA 0.554 5.081 4.527 0.001 0.000 0.325 435 F C 0.491 176.328 175.800 0.061 0.000 1.090 435 F CA -0.166 57.870 58.000 0.060 0.000 0.945 435 F CB 2.109 41.139 39.000 0.050 0.000 1.156 435 F HN 0.689 nan 8.300 nan 0.000 0.463 436 S N 1.605 117.440 115.700 0.225 0.000 2.727 436 S HA 0.379 4.849 4.470 0.000 0.000 0.278 436 S C 0.065 174.782 174.600 0.195 0.000 1.186 436 S CA -0.719 57.582 58.200 0.169 0.000 0.836 436 S CB 0.855 64.115 63.200 0.101 0.000 1.186 436 S HN 0.497 nan 8.310 nan 0.000 0.499 437 I N 1.366 122.039 120.570 0.172 0.000 2.493 437 I HA 0.050 4.221 4.170 0.000 0.000 0.254 437 I C 1.895 178.124 176.117 0.188 0.000 1.160 437 I CA 1.519 62.959 61.300 0.233 0.000 1.445 437 I CB -0.439 37.686 38.000 0.208 0.000 1.086 437 I HN 0.582 nan 8.210 nan 0.000 0.433 438 K N 0.274 120.736 120.400 0.104 0.000 2.217 438 K HA 0.022 4.342 4.320 0.000 0.000 0.202 438 K C 2.246 178.923 176.600 0.128 0.000 1.051 438 K CA 1.318 57.640 56.287 0.058 0.000 0.952 438 K CB -0.601 31.917 32.500 0.031 0.000 0.736 438 K HN 0.546 nan 8.250 nan 0.000 0.453 439 S N 0.866 116.653 115.700 0.145 0.000 2.436 439 S HA -0.069 4.401 4.470 0.000 0.000 0.228 439 S C 1.437 176.230 174.600 0.323 0.000 1.014 439 S CA 0.729 59.025 58.200 0.160 0.000 0.950 439 S CB -0.049 63.157 63.200 0.011 0.000 0.784 439 S HN 0.102 nan 8.310 nan 0.000 0.504 440 D N 1.745 122.361 120.400 0.359 0.000 2.144 440 D HA -0.006 4.634 4.640 0.000 0.000 0.200 440 D C 2.054 178.691 176.300 0.561 0.000 0.978 440 D CA 0.742 55.035 54.000 0.488 0.000 0.833 440 D CB -0.407 40.734 40.800 0.568 0.000 0.961 440 D HN 0.295 nan 8.370 nan 0.000 0.470 441 V N 0.922 121.006 119.914 0.282 0.000 2.343 441 V HA -0.196 3.924 4.120 0.000 0.000 0.247 441 V C 2.161 178.427 176.094 0.287 0.000 1.051 441 V CA 1.233 63.539 62.300 0.010 0.000 1.036 441 V CB -0.396 31.233 31.823 -0.324 0.000 0.654 441 V HN 0.400 nan 8.190 nan 0.000 0.451 442 W N 1.183 122.595 121.300 0.186 0.000 2.355 442 W HA -0.236 4.424 4.660 -0.000 0.000 0.309 442 W C 2.459 179.223 176.519 0.407 0.000 1.206 442 W CA 2.370 59.893 57.345 0.298 0.000 1.284 442 W CB -0.545 29.038 29.460 0.205 0.000 1.145 442 W HN 0.294 nan 8.180 nan 0.000 0.502 443 A N 0.209 123.455 122.820 0.711 0.000 1.933 443 A HA -0.248 4.072 4.320 0.000 0.000 0.218 443 A C 1.925 179.817 177.584 0.514 0.000 1.175 443 A CA 1.656 54.078 52.037 0.642 0.000 0.628 443 A CB -1.606 17.732 19.000 0.563 0.000 0.814 443 A HN 0.396 nan 8.150 nan 0.000 0.444 444 F N 1.257 121.432 119.950 0.376 0.000 2.171 444 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 444 F C 2.227 178.147 175.800 0.201 0.000 1.090 444 F CA 1.349 59.541 58.000 0.319 0.000 1.293 444 F CB -0.602 38.667 39.000 0.447 0.000 1.013 444 F HN 0.198 nan 8.300 nan 0.000 0.486 445 G N -0.044 108.810 108.800 0.091 0.000 2.418 445 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 445 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 445 G C 1.701 176.623 174.900 0.036 0.000 1.158 445 G CA 1.228 46.152 45.100 -0.293 0.000 0.771 445 G HN 0.341 nan 8.290 nan 0.000 0.545 446 V N 0.728 120.867 119.914 0.375 0.000 2.427 446 V HA -0.091 4.029 4.120 0.000 0.000 0.248 446 V C 2.630 178.885 176.094 0.268 0.000 1.051 446 V CA 1.430 63.913 62.300 0.305 0.000 1.048 446 V CB -0.402 31.432 31.823 0.018 0.000 0.666 446 V HN 0.351 nan 8.190 nan 0.000 0.456 447 L N 0.023 121.378 121.223 0.220 0.000 2.046 447 L HA -0.121 4.219 4.340 0.000 0.000 0.208 447 L C 2.161 179.004 176.870 -0.045 0.000 1.077 447 L CA 1.854 56.782 54.840 0.146 0.000 0.747 447 L CB -0.820 41.262 42.059 0.037 0.000 0.896 447 L HN 0.281 nan 8.230 nan 0.000 0.432 448 L N -1.434 119.624 121.223 -0.274 0.000 2.083 448 L HA -0.197 4.143 4.340 0.000 0.000 0.209 448 L C 2.213 179.064 176.870 -0.031 0.000 1.083 448 L CA 1.865 56.551 54.840 -0.256 0.000 0.752 448 L CB -0.924 40.925 42.059 -0.349 0.000 0.899 448 L HN 0.565 nan 8.230 nan 0.000 0.433 449 W N 0.592 121.841 121.300 -0.085 0.000 2.381 449 W HA -0.145 4.514 4.660 -0.001 0.000 0.301 449 W C 2.299 178.803 176.519 -0.025 0.000 1.205 449 W CA 1.742 59.081 57.345 -0.010 0.000 1.285 449 W CB 0.052 29.569 29.460 0.095 0.000 1.133 449 W HN 0.201 nan 8.180 nan 0.000 0.521 450 E N 0.220 120.593 120.200 0.288 0.000 2.077 450 E HA -0.260 4.090 4.350 0.000 0.000 0.193 450 E C 2.105 178.656 176.600 -0.083 0.000 0.989 450 E CA 1.855 58.352 56.400 0.162 0.000 0.800 450 E CB -0.490 29.393 29.700 0.306 0.000 0.746 450 E HN 0.370 nan 8.360 nan 0.000 0.452 451 I N 1.129 121.639 120.570 -0.101 0.000 2.142 451 I HA -0.250 3.920 4.170 0.000 0.000 0.240 451 I C 2.460 178.351 176.117 -0.378 0.000 1.078 451 I CA 1.008 62.185 61.300 -0.204 0.000 1.343 451 I CB -0.280 37.619 38.000 -0.169 0.000 1.046 451 I HN 0.064 nan 8.210 nan 0.000 0.405 452 A N 0.042 122.659 122.820 -0.339 0.000 2.178 452 A HA -0.152 4.168 4.320 0.000 0.000 0.218 452 A C 1.954 179.247 177.584 -0.485 0.000 1.157 452 A CA 1.943 53.748 52.037 -0.386 0.000 0.689 452 A CB -0.857 17.982 19.000 -0.268 0.000 0.787 452 A HN 0.562 nan 8.150 nan 0.000 0.465 453 T N -7.378 106.846 114.554 -0.549 0.000 3.145 453 T HA 0.304 4.654 4.350 0.000 0.000 0.281 453 T C 0.151 174.744 174.700 -0.178 0.000 1.003 453 T CA -0.055 61.768 62.100 -0.463 0.000 0.901 453 T CB -0.550 67.818 68.868 -0.833 0.000 1.112 453 T HN 0.464 nan 8.240 nan 0.000 0.535 454 Y N 1.273 121.466 120.300 -0.179 0.000 3.477 454 Y HA -0.080 4.470 4.550 -0.000 0.000 0.216 454 Y C 1.397 177.262 175.900 -0.058 0.000 1.296 454 Y CA 0.901 58.938 58.100 -0.105 0.000 1.535 454 Y CB -2.047 36.350 38.460 -0.106 0.000 1.482 454 Y HN 0.818 nan 8.280 nan 0.000 0.597 455 G N -0.827 107.996 108.800 0.038 0.000 2.149 455 G HA2 -0.317 3.643 3.960 0.000 0.000 0.235 455 G HA3 -0.317 3.643 3.960 0.000 0.000 0.235 455 G C 0.291 175.274 174.900 0.138 0.000 1.018 455 G CA 0.049 45.219 45.100 0.115 0.000 0.728 455 G HN 0.433 nan 8.290 nan 0.000 0.508 456 M N 0.670 120.313 119.600 0.072 0.000 2.198 456 M HA 0.354 4.834 4.480 0.000 0.000 0.315 456 M C 0.939 177.470 176.300 0.385 0.000 1.134 456 M CA 0.168 55.561 55.300 0.155 0.000 1.171 456 M CB 0.674 33.290 32.600 0.025 0.000 1.413 456 M HN 0.158 nan 8.290 nan 0.000 0.467 457 S N 2.308 118.216 115.700 0.346 0.000 2.523 457 S HA 0.343 4.813 4.470 0.000 0.000 0.275 457 S C -2.254 172.474 174.600 0.214 0.000 1.281 457 S CA -1.195 57.185 58.200 0.301 0.000 1.050 457 S CB 0.263 63.586 63.200 0.206 0.000 0.937 457 S HN 0.345 nan 8.310 nan 0.000 0.492 458 P HA 0.158 nan 4.420 nan 0.000 0.272 458 P C -0.796 176.283 177.300 -0.367 0.000 1.223 458 P CA -0.355 62.311 63.100 -0.725 0.000 0.784 458 P CB -0.131 31.034 31.700 -0.892 0.000 0.923 459 Y N -1.197 118.802 120.300 -0.503 0.000 2.981 459 Y HA -0.180 4.370 4.550 -0.000 0.000 0.204 459 Y C -1.425 174.393 175.900 -0.137 0.000 1.265 459 Y CA -0.394 57.550 58.100 -0.261 0.000 0.941 459 Y CB -2.298 36.012 38.460 -0.250 0.000 1.254 459 Y HN 0.378 nan 8.280 nan 0.000 0.469 460 P HA 0.073 nan 4.420 nan 0.000 0.261 460 P C 1.232 178.560 177.300 0.047 0.000 1.183 460 P CA 1.703 64.840 63.100 0.060 0.000 0.761 460 P CB 1.278 33.032 31.700 0.091 0.000 0.785 461 G N 3.326 112.151 108.800 0.041 0.000 2.245 461 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 461 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 461 G C 0.317 175.216 174.900 -0.000 0.000 0.985 461 G CA -0.236 44.877 45.100 0.022 0.000 0.625 461 G HN 0.516 nan 8.290 nan 0.000 0.536 462 I N 2.293 122.861 120.570 -0.004 0.000 2.517 462 I HA 0.181 4.351 4.170 0.000 0.000 0.285 462 I C 0.163 176.247 176.117 -0.055 0.000 1.106 462 I CA -0.985 60.287 61.300 -0.047 0.000 1.402 462 I CB 0.183 38.145 38.000 -0.062 0.000 1.399 462 I HN 0.029 nan 8.210 nan 0.000 0.535 463 D N 6.635 126.998 120.400 -0.061 0.000 2.487 463 D HA 0.011 4.651 4.640 0.000 0.000 0.243 463 D C 1.496 177.752 176.300 -0.074 0.000 1.154 463 D CA 0.045 54.014 54.000 -0.052 0.000 0.876 463 D CB 1.068 41.840 40.800 -0.047 0.000 1.161 463 D HN 0.368 nan 8.370 nan 0.000 0.478 464 L N 2.073 123.262 121.223 -0.057 0.000 2.043 464 L HA -0.273 4.067 4.340 0.000 0.000 0.212 464 L C 2.408 179.229 176.870 -0.082 0.000 1.075 464 L CA 1.588 56.383 54.840 -0.074 0.000 0.752 464 L CB -0.607 41.431 42.059 -0.035 0.000 0.891 464 L HN 0.409 nan 8.230 nan 0.000 0.432 465 S N -1.390 114.278 115.700 -0.054 0.000 2.500 465 S HA -0.160 4.311 4.470 0.000 0.000 0.239 465 S C 1.721 176.294 174.600 -0.044 0.000 0.989 465 S CA 0.738 58.913 58.200 -0.042 0.000 0.951 465 S CB -0.134 63.051 63.200 -0.026 0.000 0.759 465 S HN 0.467 nan 8.310 nan 0.000 0.523 466 Q N 0.207 119.965 119.800 -0.069 0.000 2.352 466 Q HA 0.265 4.605 4.340 0.000 0.000 0.212 466 Q C 2.146 178.078 176.000 -0.113 0.000 0.888 466 Q CA 0.280 56.035 55.803 -0.079 0.000 0.934 466 Q CB 0.040 28.719 28.738 -0.097 0.000 1.093 466 Q HN 0.514 nan 8.270 nan 0.000 0.523 467 V N 0.802 120.623 119.914 -0.155 0.000 2.255 467 V HA -0.313 3.807 4.120 0.000 0.000 0.247 467 V C 2.080 178.078 176.094 -0.159 0.000 1.051 467 V CA 2.201 64.353 62.300 -0.248 0.000 1.018 467 V CB -0.830 30.782 31.823 -0.352 0.000 0.641 467 V HN 0.324 nan 8.190 nan 0.000 0.445 468 Y N 1.325 121.520 120.300 -0.175 0.000 2.128 468 Y HA -0.292 4.258 4.550 0.001 0.000 0.284 468 Y C 2.567 178.453 175.900 -0.024 0.000 1.154 468 Y CA 2.334 60.371 58.100 -0.106 0.000 1.149 468 Y CB -0.274 38.116 38.460 -0.116 0.000 0.976 468 Y HN 0.389 nan 8.280 nan 0.000 0.505 469 E N -0.341 119.863 120.200 0.008 0.000 2.110 469 E HA -0.223 4.127 4.350 0.000 0.000 0.193 469 E C 2.013 178.530 176.600 -0.138 0.000 0.988 469 E CA 1.191 57.555 56.400 -0.060 0.000 0.804 469 E CB -0.347 29.360 29.700 0.012 0.000 0.745 469 E HN 0.389 nan 8.360 nan 0.000 0.458 470 L N 0.860 122.009 121.223 -0.123 0.000 2.017 470 L HA -0.154 4.186 4.340 0.000 0.000 0.208 470 L C 2.024 178.886 176.870 -0.013 0.000 1.073 470 L CA 1.559 56.342 54.840 -0.096 0.000 0.745 470 L CB -0.322 41.633 42.059 -0.174 0.000 0.894 470 L HN 0.138 nan 8.230 nan 0.000 0.432 471 L N -0.853 120.346 121.223 -0.040 0.000 2.093 471 L HA -0.211 4.129 4.340 0.000 0.000 0.208 471 L C 2.500 179.348 176.870 -0.038 0.000 1.085 471 L CA 1.532 56.421 54.840 0.081 0.000 0.755 471 L CB -0.567 41.567 42.059 0.124 0.000 0.904 471 L HN 0.407 nan 8.230 nan 0.000 0.435 472 E N 0.359 120.362 120.200 -0.328 0.000 2.204 472 E HA -0.198 4.152 4.350 0.000 0.000 0.195 472 E C 1.443 177.727 176.600 -0.527 0.000 0.990 472 E CA 0.878 56.806 56.400 -0.786 0.000 0.821 472 E CB 0.292 29.596 29.700 -0.661 0.000 0.750 472 E HN 0.196 nan 8.360 nan 0.000 0.477 473 K N 0.608 120.852 120.400 -0.260 0.000 2.476 473 K HA -0.006 4.314 4.320 0.000 0.000 0.196 473 K C -0.297 176.252 176.600 -0.084 0.000 1.025 473 K CA 0.388 56.581 56.287 -0.158 0.000 1.138 473 K CB 0.429 32.876 32.500 -0.088 0.000 0.860 473 K HN 0.153 nan 8.250 nan 0.000 0.515 474 D N -0.827 119.526 120.400 -0.078 0.000 3.070 474 D HA -0.231 4.409 4.640 0.000 0.000 0.210 474 D C -0.255 176.081 176.300 0.059 0.000 1.103 474 D CA 0.673 54.671 54.000 -0.002 0.000 0.980 474 D CB -1.789 38.995 40.800 -0.027 0.000 1.100 474 D HN 0.372 nan 8.370 nan 0.000 0.423 475 Y N 1.693 121.985 120.300 -0.013 0.000 2.411 475 Y HA 0.379 4.929 4.550 -0.000 0.000 0.333 475 Y C 0.509 176.426 175.900 0.028 0.000 1.186 475 Y CA 0.330 58.434 58.100 0.008 0.000 1.381 475 Y CB 0.538 38.995 38.460 -0.005 0.000 1.273 475 Y HN -0.172 nan 8.280 nan 0.000 0.546 476 R N 5.559 125.552 120.500 -0.845 0.000 2.740 476 R HA 0.337 4.677 4.340 0.000 0.000 0.273 476 R C -0.957 174.812 176.300 -0.885 0.000 0.998 476 R CA -1.150 54.586 56.100 -0.607 0.000 0.900 476 R CB 1.806 31.992 30.300 -0.189 0.000 1.223 476 R HN 0.865 nan 8.270 nan 0.000 0.466 477 M N 2.270 121.451 119.600 -0.698 0.000 2.249 477 M HA 0.019 4.499 4.480 0.000 0.000 0.340 477 M C 1.115 177.396 176.300 -0.032 0.000 1.166 477 M CA 0.671 55.677 55.300 -0.490 0.000 1.115 477 M CB 0.236 32.333 32.600 -0.839 0.000 1.606 477 M HN 0.433 nan 8.290 nan 0.000 0.448 478 E N 3.138 123.336 120.200 -0.004 0.000 2.392 478 E HA 0.148 4.498 4.350 0.000 0.000 0.256 478 E C -0.316 176.238 176.600 -0.077 0.000 1.145 478 E CA -0.771 55.635 56.400 0.009 0.000 0.929 478 E CB 0.642 30.329 29.700 -0.022 0.000 0.998 478 E HN 0.576 nan 8.360 nan 0.000 0.442 479 R N 1.747 121.825 120.500 -0.704 0.000 2.458 479 R HA 0.114 4.454 4.340 0.000 0.000 0.303 479 R C -2.092 174.041 176.300 -0.279 0.000 1.013 479 R CA -1.107 54.422 56.100 -0.953 0.000 1.026 479 R CB 0.076 29.658 30.300 -1.197 0.000 0.948 479 R HN 0.395 nan 8.270 nan 0.000 0.417 480 P HA -0.049 nan 4.420 nan 0.000 0.272 480 P C -1.066 176.154 177.300 -0.133 0.000 1.240 480 P CA -0.286 62.734 63.100 -0.133 0.000 0.791 480 P CB 0.491 31.999 31.700 -0.321 0.000 0.978 481 E N 0.758 120.896 120.200 -0.103 0.000 2.417 481 E HA 0.177 4.527 4.350 0.000 0.000 0.261 481 E C 0.965 177.523 176.600 -0.071 0.000 1.000 481 E CA 0.761 57.116 56.400 -0.074 0.000 0.919 481 E CB -0.614 29.055 29.700 -0.051 0.000 0.955 481 E HN 0.742 nan 8.360 nan 0.000 0.455 482 G N 3.392 112.159 108.800 -0.056 0.000 2.179 482 G HA2 -0.333 3.628 3.960 0.000 0.000 0.260 482 G HA3 -0.333 3.628 3.960 0.000 0.000 0.260 482 G C 0.331 175.207 174.900 -0.040 0.000 0.977 482 G CA 0.104 45.180 45.100 -0.041 0.000 0.641 482 G HN 0.728 nan 8.290 nan 0.000 0.533 483 C N 2.937 122.202 119.300 -0.057 0.000 2.627 483 C HA 0.570 5.030 4.460 0.000 0.000 0.404 483 C C -1.078 173.928 174.990 0.027 0.000 1.340 483 C CA -1.731 57.271 59.018 -0.027 0.000 1.758 483 C CB -0.104 27.608 27.740 -0.047 0.000 2.501 483 C HN 0.388 nan 8.230 nan 0.000 0.588 484 P HA 0.049 nan 4.420 nan 0.000 0.266 484 P C 0.556 177.936 177.300 0.133 0.000 1.193 484 P CA 0.523 63.713 63.100 0.150 0.000 0.770 484 P CB 0.522 32.413 31.700 0.319 0.000 0.836 485 E N 2.755 123.019 120.200 0.106 0.000 2.058 485 E HA -0.224 4.126 4.350 0.000 0.000 0.194 485 E C 1.372 178.020 176.600 0.080 0.000 0.997 485 E CA 1.782 58.240 56.400 0.097 0.000 0.801 485 E CB -0.301 29.437 29.700 0.063 0.000 0.746 485 E HN 0.338 nan 8.360 nan 0.000 0.450 486 K N -0.566 119.847 120.400 0.022 0.000 2.211 486 K HA -0.062 4.258 4.320 0.000 0.000 0.203 486 K C 2.004 178.569 176.600 -0.058 0.000 1.050 486 K CA 1.025 57.268 56.287 -0.073 0.000 0.945 486 K CB 0.054 32.425 32.500 -0.215 0.000 0.732 486 K HN 0.048 nan 8.250 nan 0.000 0.451 487 V N 0.336 120.281 119.914 0.053 0.000 2.379 487 V HA -0.232 3.888 4.120 0.000 0.000 0.245 487 V C 1.951 178.074 176.094 0.050 0.000 1.044 487 V CA 1.432 63.791 62.300 0.098 0.000 1.036 487 V CB -0.496 31.449 31.823 0.203 0.000 0.664 487 V HN 0.261 nan 8.190 nan 0.000 0.453 488 Y N 1.401 121.669 120.300 -0.053 0.000 2.200 488 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 488 Y C 2.487 178.300 175.900 -0.146 0.000 1.137 488 Y CA 1.757 59.805 58.100 -0.087 0.000 1.163 488 Y CB -0.263 38.177 38.460 -0.034 0.000 0.988 488 Y HN 0.373 nan 8.280 nan 0.000 0.518 489 E N -0.429 119.679 120.200 -0.153 0.000 2.118 489 E HA -0.246 4.104 4.350 0.000 0.000 0.195 489 E C 2.048 178.453 176.600 -0.324 0.000 0.992 489 E CA 1.347 57.597 56.400 -0.251 0.000 0.804 489 E CB -0.397 29.222 29.700 -0.135 0.000 0.741 489 E HN 0.385 nan 8.360 nan 0.000 0.458 490 L N 0.582 121.635 121.223 -0.284 0.000 2.046 490 L HA -0.152 4.188 4.340 0.000 0.000 0.208 490 L C 2.156 178.759 176.870 -0.444 0.000 1.077 490 L CA 1.624 56.274 54.840 -0.317 0.000 0.747 490 L CB -0.280 41.606 42.059 -0.288 0.000 0.896 490 L HN 0.145 nan 8.230 nan 0.000 0.432 491 M N -1.221 118.040 119.600 -0.565 0.000 2.080 491 M HA -0.212 4.268 4.480 0.000 0.000 0.260 491 M C 2.256 177.775 176.300 -1.300 0.000 1.068 491 M CA 1.507 56.174 55.300 -1.054 0.000 1.109 491 M CB -0.352 31.582 32.600 -1.110 0.000 1.342 491 M HN 0.152 nan 8.290 nan 0.000 0.405 492 R N 0.090 120.048 120.500 -0.902 0.000 2.096 492 R HA -0.046 4.294 4.340 0.000 0.000 0.235 492 R C 2.189 178.273 176.300 -0.360 0.000 1.127 492 R CA 1.615 57.385 56.100 -0.551 0.000 0.968 492 R CB -1.229 28.783 30.300 -0.480 0.000 0.861 492 R HN 0.438 nan 8.270 nan 0.000 0.440 493 A N 0.367 122.969 122.820 -0.363 0.000 1.930 493 A HA -0.145 4.175 4.320 0.000 0.000 0.217 493 A C 2.545 179.992 177.584 -0.229 0.000 1.175 493 A CA 1.419 53.314 52.037 -0.236 0.000 0.627 493 A CB -0.787 18.078 19.000 -0.224 0.000 0.815 493 A HN 0.389 nan 8.150 nan 0.000 0.443 494 C N -2.136 116.936 119.300 -0.381 0.000 2.419 494 C HA -0.096 4.364 4.460 0.000 0.000 0.281 494 C C 1.548 176.403 174.990 -0.225 0.000 1.336 494 C CA -0.051 58.772 59.018 -0.325 0.000 1.770 494 C CB -1.426 26.049 27.740 -0.441 0.000 1.929 494 C HN 0.811 nan 8.230 nan 0.000 0.509 495 W N 0.757 121.799 121.300 -0.429 0.000 3.305 495 W HA 0.290 4.950 4.660 -0.001 0.000 0.392 495 W C 0.601 177.070 176.519 -0.082 0.000 1.121 495 W CA -0.522 56.378 57.345 -0.742 0.000 1.909 495 W CB -1.183 27.675 29.460 -1.003 0.000 1.065 495 W HN 0.380 nan 8.180 nan 0.000 0.714 496 Q N 0.280 120.217 119.800 0.228 0.000 2.361 496 Q HA -0.123 4.217 4.340 0.000 0.000 0.276 496 Q C 1.474 177.743 176.000 0.449 0.000 1.022 496 Q CA 0.180 56.147 55.803 0.273 0.000 0.898 496 Q CB 0.919 29.747 28.738 0.151 0.000 1.246 496 Q HN 0.364 nan 8.270 nan 0.000 0.410 497 W N 3.865 125.310 121.300 0.240 0.000 2.335 497 W HA -0.179 4.482 4.660 0.001 0.000 0.311 497 W C 0.435 177.036 176.519 0.136 0.000 1.213 497 W CA 0.999 58.459 57.345 0.191 0.000 1.274 497 W CB 0.244 29.761 29.460 0.095 0.000 1.148 497 W HN 0.551 nan 8.180 nan 0.000 0.498 498 N N 1.562 120.392 118.700 0.217 0.000 2.430 498 N HA 0.029 4.769 4.740 0.000 0.000 0.265 498 N C -1.516 174.025 175.510 0.052 0.000 1.100 498 N CA -1.414 51.691 53.050 0.091 0.000 0.961 498 N CB 1.251 39.833 38.487 0.158 0.000 1.075 498 N HN -0.080 nan 8.380 nan 0.000 0.478 499 P HA -0.175 nan 4.420 nan 0.000 0.216 499 P C 1.091 178.405 177.300 0.022 0.000 1.150 499 P CA 1.363 64.472 63.100 0.016 0.000 0.843 499 P CB 0.046 31.739 31.700 -0.012 0.000 0.787 500 S N -0.909 114.805 115.700 0.023 0.000 2.442 500 S HA -0.127 4.343 4.470 0.000 0.000 0.236 500 S C 1.492 176.102 174.600 0.015 0.000 1.007 500 S CA 1.141 59.351 58.200 0.017 0.000 0.965 500 S CB -0.970 62.243 63.200 0.022 0.000 0.773 500 S HN 0.084 nan 8.310 nan 0.000 0.504 501 D N 1.356 121.775 120.400 0.033 0.000 2.349 501 D HA 0.127 4.767 4.640 0.000 0.000 0.215 501 D C 0.525 176.827 176.300 0.003 0.000 1.016 501 D CA 0.216 54.231 54.000 0.026 0.000 0.870 501 D CB 0.056 40.890 40.800 0.056 0.000 0.917 501 D HN 0.508 nan 8.370 nan 0.000 0.524 502 R N 1.763 122.264 120.500 0.002 0.000 2.490 502 R HA 0.256 4.596 4.340 0.000 0.000 0.278 502 R C -2.162 174.083 176.300 -0.092 0.000 1.069 502 R CA -1.304 54.773 56.100 -0.038 0.000 1.080 502 R CB 0.376 30.671 30.300 -0.008 0.000 1.030 502 R HN 0.010 nan 8.270 nan 0.000 0.491 503 P HA -0.007 nan 4.420 nan 0.000 0.274 503 P C -0.515 176.648 177.300 -0.229 0.000 1.237 503 P CA -0.313 62.687 63.100 -0.166 0.000 0.793 503 P CB 1.016 32.602 31.700 -0.191 0.000 0.977 504 S N 0.718 116.311 115.700 -0.179 0.000 2.645 504 S HA 0.236 4.706 4.470 0.000 0.000 0.266 504 S C 1.069 175.527 174.600 -0.236 0.000 1.258 504 S CA -0.378 57.710 58.200 -0.187 0.000 0.990 504 S CB -0.085 63.077 63.200 -0.063 0.000 0.967 504 S HN 0.329 nan 8.310 nan 0.000 0.556 505 F N 0.357 120.265 119.950 -0.069 0.000 2.325 505 F HA 0.063 4.591 4.527 0.000 0.000 0.299 505 F C 2.717 178.486 175.800 -0.052 0.000 1.090 505 F CA 0.912 58.846 58.000 -0.110 0.000 1.392 505 F CB -0.522 38.416 39.000 -0.103 0.000 1.053 505 F HN 0.760 nan 8.300 nan 0.000 0.521 506 A N 0.126 123.025 122.820 0.131 0.000 1.902 506 A HA -0.198 4.122 4.320 0.000 0.000 0.217 506 A C 2.033 179.663 177.584 0.077 0.000 1.181 506 A CA 1.764 53.861 52.037 0.099 0.000 0.623 506 A CB -0.627 18.408 19.000 0.060 0.000 0.818 506 A HN 0.398 nan 8.150 nan 0.000 0.443 507 E N -0.401 119.800 120.200 0.003 0.000 2.106 507 E HA -0.092 4.259 4.350 0.000 0.000 0.192 507 E C 1.851 178.394 176.600 -0.094 0.000 0.984 507 E CA 0.989 57.361 56.400 -0.046 0.000 0.806 507 E CB -0.229 29.421 29.700 -0.084 0.000 0.750 507 E HN 0.692 nan 8.360 nan 0.000 0.458 508 I N 0.785 121.280 120.570 -0.125 0.000 2.202 508 I HA -0.281 3.889 4.170 0.000 0.000 0.242 508 I C 2.694 178.712 176.117 -0.166 0.000 1.091 508 I CA 1.095 62.248 61.300 -0.244 0.000 1.368 508 I CB -0.387 37.451 38.000 -0.270 0.000 1.058 508 I HN 0.264 nan 8.210 nan 0.000 0.410 509 H N 0.933 119.998 119.070 -0.007 0.000 2.321 509 H HA -0.239 4.317 4.556 0.000 0.000 0.300 509 H C 2.195 177.588 175.328 0.110 0.000 1.087 509 H CA 2.198 58.330 56.048 0.140 0.000 1.319 509 H CB 0.111 29.950 29.762 0.129 0.000 1.379 509 H HN 0.257 nan 8.280 nan 0.000 0.501 510 Q N 0.891 120.768 119.800 0.128 0.000 2.124 510 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 510 Q C 2.336 178.314 176.000 -0.036 0.000 0.977 510 Q CA 1.851 57.693 55.803 0.065 0.000 0.850 510 Q CB -0.551 28.226 28.738 0.065 0.000 0.901 510 Q HN 0.496 nan 8.270 nan 0.000 0.429 511 A N -0.498 122.248 122.820 -0.124 0.000 1.902 511 A HA -0.142 4.178 4.320 0.000 0.000 0.217 511 A C 1.809 179.284 177.584 -0.183 0.000 1.181 511 A CA 1.481 53.392 52.037 -0.211 0.000 0.623 511 A CB -0.930 17.863 19.000 -0.345 0.000 0.818 511 A HN 0.463 nan 8.150 nan 0.000 0.443 512 F N 0.972 120.868 119.950 -0.090 0.000 2.171 512 F HA -0.119 4.408 4.527 0.000 0.000 0.300 512 F C 2.323 178.095 175.800 -0.046 0.000 1.090 512 F CA 1.461 59.425 58.000 -0.060 0.000 1.293 512 F CB -0.429 38.543 39.000 -0.047 0.000 1.013 512 F HN 0.498 nan 8.300 nan 0.000 0.486 513 E N -0.855 119.401 120.200 0.093 0.000 2.502 513 E HA -0.031 4.319 4.350 0.000 0.000 0.194 513 E C 1.254 177.887 176.600 0.055 0.000 1.062 513 E CA 1.223 57.665 56.400 0.070 0.000 0.867 513 E CB -0.563 29.157 29.700 0.034 0.000 0.888 513 E HN 0.471 nan 8.360 nan 0.000 0.510 514 T N -2.054 112.508 114.554 0.013 0.000 2.986 514 T HA 0.104 4.454 4.350 0.000 0.000 0.264 514 T C 1.827 176.480 174.700 -0.080 0.000 0.964 514 T CA -0.076 62.014 62.100 -0.016 0.000 0.895 514 T CB -0.280 68.570 68.868 -0.030 0.000 1.163 514 T HN 0.240 nan 8.240 nan 0.000 0.517 515 M N -0.375 119.120 119.600 -0.175 0.000 2.476 515 M HA 0.392 4.872 4.480 0.000 0.000 0.262 515 M C 0.333 176.281 176.300 -0.588 0.000 1.079 515 M CA 1.276 56.321 55.300 -0.425 0.000 1.104 515 M CB -0.738 31.492 32.600 -0.616 0.000 1.409 515 M HN 0.154 nan 8.290 nan 0.000 0.467 516 F N 1.066 121.037 119.950 0.036 0.000 2.805 516 F HA 0.245 4.772 4.527 -0.000 0.000 0.317 516 F C 1.920 177.731 175.800 0.019 0.000 1.146 516 F CA -0.710 57.307 58.000 0.028 0.000 1.265 516 F CB 0.156 39.175 39.000 0.032 0.000 0.992 516 F HN 0.256 nan 8.300 nan 0.000 0.511 517 Q N 0.554 120.425 119.800 0.119 0.000 2.224 517 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 517 Q C 0.590 176.633 176.000 0.073 0.000 0.970 517 Q CA 1.681 57.535 55.803 0.085 0.000 0.865 517 Q CB -0.178 28.587 28.738 0.045 0.000 0.922 517 Q HN 0.509 nan 8.270 nan 0.000 0.445 518 E N 0.181 120.425 120.200 0.072 0.000 2.583 518 E HA 0.220 4.570 4.350 0.000 0.000 0.213 518 E C -0.548 176.098 176.600 0.077 0.000 0.989 518 E CA -0.191 56.244 56.400 0.058 0.000 0.991 518 E CB 1.299 31.019 29.700 0.035 0.000 1.040 518 E HN 0.150 nan 8.360 nan 0.000 0.481 519 S N 0.001 115.778 115.700 0.130 0.000 2.570 519 S HA 0.369 4.839 4.470 0.000 0.000 0.270 519 S C -1.250 173.461 174.600 0.186 0.000 1.149 519 S CA -0.636 57.655 58.200 0.152 0.000 0.837 519 S CB 1.954 65.266 63.200 0.186 0.000 1.124 519 S HN 0.012 nan 8.310 nan 0.000 0.465 520 S N 2.562 118.309 115.700 0.078 0.000 2.489 520 S HA 0.461 4.931 4.470 0.000 0.000 0.291 520 S C 1.089 175.549 174.600 -0.233 0.000 1.151 520 S CA -0.761 57.406 58.200 -0.056 0.000 1.082 520 S CB 0.759 63.924 63.200 -0.057 0.000 1.019 520 S HN 0.741 nan 8.310 nan 0.000 0.492 521 I N 4.294 124.469 120.570 -0.659 0.000 2.353 521 I HA -0.098 4.073 4.170 0.000 0.000 0.248 521 I C 2.004 177.902 176.117 -0.366 0.000 1.119 521 I CA 1.251 62.007 61.300 -0.907 0.000 1.417 521 I CB -0.272 36.930 38.000 -1.331 0.000 1.078 521 I HN 0.726 nan 8.210 nan 0.000 0.421 522 S N 0.942 116.484 115.700 -0.264 0.000 2.370 522 S HA -0.221 4.249 4.470 0.000 0.000 0.226 522 S C 1.528 176.068 174.600 -0.100 0.000 1.033 522 S CA 1.804 59.916 58.200 -0.147 0.000 1.011 522 S CB -0.437 62.698 63.200 -0.109 0.000 0.852 522 S HN 0.545 nan 8.310 nan 0.000 0.457 523 D N 1.045 121.392 120.400 -0.088 0.000 2.117 523 D HA -0.055 4.585 4.640 0.000 0.000 0.198 523 D C 2.020 178.303 176.300 -0.029 0.000 0.982 523 D CA 0.886 54.859 54.000 -0.044 0.000 0.828 523 D CB -0.366 40.420 40.800 -0.023 0.000 0.967 523 D HN 0.493 nan 8.370 nan 0.000 0.464 524 E N 0.244 120.428 120.200 -0.028 0.000 2.110 524 E HA -0.110 4.240 4.350 0.000 0.000 0.193 524 E C 2.221 178.820 176.600 -0.002 0.000 0.988 524 E CA 0.562 56.971 56.400 0.015 0.000 0.804 524 E CB 0.159 29.911 29.700 0.087 0.000 0.745 524 E HN 0.083 nan 8.360 nan 0.000 0.458 525 V N 1.806 121.700 119.914 -0.035 0.000 2.427 525 V HA -0.252 3.868 4.120 0.000 0.000 0.248 525 V C 2.244 178.324 176.094 -0.024 0.000 1.051 525 V CA 2.204 64.485 62.300 -0.031 0.000 1.048 525 V CB -0.599 31.195 31.823 -0.049 0.000 0.666 525 V HN 0.386 nan 8.190 nan 0.000 0.456 526 E N 0.903 121.087 120.200 -0.027 0.000 2.274 526 E HA -0.219 4.131 4.350 0.000 0.000 0.194 526 E C 2.061 178.653 176.600 -0.014 0.000 0.996 526 E CA 1.358 57.746 56.400 -0.021 0.000 0.840 526 E CB -0.251 29.435 29.700 -0.023 0.000 0.772 526 E HN 0.603 nan 8.360 nan 0.000 0.491 527 K N 1.160 121.555 120.400 -0.009 0.000 1.980 527 K HA -0.108 4.212 4.320 0.000 0.000 0.208 527 K C 1.782 178.380 176.600 -0.004 0.000 1.043 527 K CA 1.456 57.741 56.287 -0.003 0.000 0.938 527 K CB 0.004 32.508 32.500 0.005 0.000 0.724 527 K HN 0.095 nan 8.250 nan 0.000 0.438 528 E N 0.605 120.803 120.200 -0.004 0.000 2.516 528 E HA -0.068 4.282 4.350 0.000 0.000 0.199 528 E C 1.736 178.326 176.600 -0.016 0.000 1.069 528 E CA 0.116 56.511 56.400 -0.009 0.000 0.876 528 E CB 0.211 29.905 29.700 -0.009 0.000 0.843 528 E HN 0.355 nan 8.360 nan 0.000 0.530 529 L N -0.653 120.561 121.223 -0.015 0.000 2.200 529 L HA 0.077 4.417 4.340 0.000 0.000 0.200 529 L C 2.175 179.036 176.870 -0.016 0.000 1.072 529 L CA 0.758 55.587 54.840 -0.018 0.000 0.787 529 L CB -0.042 42.006 42.059 -0.018 0.000 0.957 529 L HN 0.125 nan 8.230 nan 0.000 0.459 530 G N -0.190 108.601 108.800 -0.014 0.000 3.124 530 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 530 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 530 G C 0.718 175.612 174.900 -0.011 0.000 1.181 530 G CA -0.249 44.844 45.100 -0.013 0.000 0.803 530 G HN 0.123 nan 8.290 nan 0.000 0.529 531 K N 0.000 120.394 120.400 -0.011 0.000 2.780 531 K HA 0.000 4.320 4.320 0.000 0.000 0.191 531 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 531 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543