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 3hb1_1_B DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXXXXDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.475 176.600 -0.209 0.000 1.382 268 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 268 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 269 R N 1.088 121.419 120.500 -0.282 0.000 2.771 269 R HA 0.861 5.202 4.340 0.002 0.000 0.274 269 R C -1.149 174.773 176.300 -0.631 0.000 0.987 269 R CA -1.176 54.613 56.100 -0.518 0.000 0.908 269 R CB 1.826 31.776 30.300 -0.584 0.000 1.213 269 R HN 0.047 nan 8.270 nan 0.000 0.468 270 V N 2.191 121.595 119.914 -0.851 0.000 2.409 270 V HA 0.431 4.552 4.120 0.002 0.000 0.291 270 V C -0.951 174.766 176.094 -0.630 0.000 1.020 270 V CA -0.687 61.188 62.300 -0.707 0.000 0.848 270 V CB 1.053 32.338 31.823 -0.897 0.000 0.990 270 V HN 0.547 nan 8.190 nan 0.000 0.430 271 F N 3.486 123.320 119.950 -0.194 0.000 2.405 271 F HA 0.501 5.029 4.527 0.002 0.000 0.355 271 F C 0.283 176.010 175.800 -0.121 0.000 1.121 271 F CA -0.703 57.168 58.000 -0.214 0.000 1.112 271 F CB 1.528 40.427 39.000 -0.167 0.000 1.126 271 F HN 0.192 nan 8.300 nan 0.000 0.481 272 V N 3.660 123.513 119.914 -0.101 0.000 2.304 272 V HA 0.169 4.290 4.120 0.002 0.000 0.269 272 V C -0.678 175.410 176.094 -0.011 0.000 1.036 272 V CA -1.028 61.259 62.300 -0.021 0.000 0.840 272 V CB -0.266 31.405 31.823 -0.255 0.000 1.036 272 V HN 0.616 nan 8.190 nan 0.000 0.466 273 W N 2.458 123.873 121.300 0.192 0.000 2.316 273 W HA 0.496 5.157 4.660 0.002 0.000 0.321 273 W C 0.358 176.989 176.519 0.187 0.000 1.203 273 W CA -0.279 57.191 57.345 0.208 0.000 1.214 273 W CB 0.642 30.276 29.460 0.289 0.000 1.169 273 W HN 0.546 nan 8.180 nan 0.000 0.561 274 D N 1.505 122.171 120.400 0.443 0.000 2.253 274 D HA 0.198 4.839 4.640 0.002 0.000 0.249 274 D C 0.159 176.640 176.300 0.301 0.000 1.049 274 D CA -0.431 53.768 54.000 0.332 0.000 0.929 274 D CB 1.610 42.598 40.800 0.313 0.000 1.176 274 D HN 0.250 nan 8.370 nan 0.000 0.437 275 L N 1.869 123.193 121.223 0.168 0.000 2.208 275 L HA 0.262 4.603 4.340 0.002 0.000 0.196 275 L C -0.051 176.839 176.870 0.032 0.000 1.130 275 L CA 0.792 55.675 54.840 0.071 0.000 0.791 275 L CB -0.450 41.585 42.059 -0.040 0.000 0.969 275 L HN 0.459 nan 8.230 nan 0.000 0.468 276 D N 1.857 122.241 120.400 -0.027 0.000 2.520 276 D HA -0.027 4.614 4.640 0.002 0.000 0.243 276 D C 0.145 176.453 176.300 0.013 0.000 1.160 276 D CA 0.541 54.488 54.000 -0.089 0.000 0.877 276 D CB 0.750 41.453 40.800 -0.160 0.000 1.150 276 D HN 0.269 nan 8.370 nan 0.000 0.494 277 E N 0.381 120.545 120.200 -0.060 0.000 2.883 277 E HA -0.202 4.149 4.350 0.002 0.000 0.271 277 E C 0.401 177.142 176.600 0.235 0.000 1.049 277 E CA 1.309 57.689 56.400 -0.033 0.000 0.817 277 E CB -1.368 28.364 29.700 0.053 0.000 1.407 277 E HN 0.540 nan 8.360 nan 0.000 0.434 278 T N -2.162 112.579 114.554 0.312 0.000 3.321 278 T HA 0.347 4.698 4.350 0.002 0.000 0.251 278 T C 1.674 176.755 174.700 0.634 0.000 0.999 278 T CA 0.473 62.880 62.100 0.512 0.000 1.186 278 T CB 0.080 69.200 68.868 0.419 0.000 1.163 278 T HN 0.090 nan 8.240 nan 0.000 0.399 279 I N 1.658 122.484 120.570 0.425 0.000 2.585 279 I HA 0.306 4.477 4.170 0.002 0.000 0.254 279 I C 0.722 177.033 176.117 0.324 0.000 1.129 279 I CA 0.515 62.023 61.300 0.347 0.000 1.455 279 I CB 0.248 38.333 38.000 0.141 0.000 1.111 279 I HN 0.309 nan 8.210 nan 0.000 0.433 280 I N -2.276 118.308 120.570 0.024 0.000 3.002 280 I HA 0.491 4.662 4.170 0.002 0.000 0.310 280 I C -1.027 174.781 176.117 -0.515 0.000 1.087 280 I CA -0.894 60.245 61.300 -0.269 0.000 1.017 280 I CB 2.683 40.309 38.000 -0.623 0.000 1.226 280 I HN -0.300 nan 8.210 nan 0.000 0.443 281 I N 3.806 124.050 120.570 -0.542 0.000 2.382 281 I HA 0.379 4.550 4.170 0.002 0.000 0.286 281 I C -0.663 175.350 176.117 -0.173 0.000 1.002 281 I CA -0.030 60.930 61.300 -0.568 0.000 1.135 281 I CB 1.309 38.791 38.000 -0.864 0.000 1.288 281 I HN 0.871 nan 8.210 nan 0.000 0.448 282 F N 5.845 125.626 119.950 -0.282 0.000 1.806 282 F HA 0.167 4.695 4.527 0.001 0.000 0.245 282 F C 1.924 177.734 175.800 0.017 0.000 1.158 282 F CA 0.695 58.623 58.000 -0.120 0.000 1.289 282 F CB 0.050 38.950 39.000 -0.168 0.000 1.718 282 F HN 0.525 nan 8.300 nan 0.000 0.480 283 H N 0.295 119.115 119.070 -0.417 0.000 2.319 283 H HA -0.126 4.430 4.556 0.001 0.000 0.299 283 H C 2.173 177.350 175.328 -0.251 0.000 1.092 283 H CA 1.635 57.424 56.048 -0.431 0.000 1.302 283 H CB -0.074 29.593 29.762 -0.159 0.000 1.373 283 H HN 0.361 nan 8.280 nan 0.000 0.497 284 S N 0.820 116.526 115.700 0.011 0.000 2.493 284 S HA -0.113 4.358 4.470 0.002 0.000 0.243 284 S C 1.963 176.607 174.600 0.073 0.000 0.991 284 S CA 0.755 58.999 58.200 0.073 0.000 0.957 284 S CB -0.455 62.844 63.200 0.165 0.000 0.756 284 S HN 0.317 nan 8.310 nan 0.000 0.521 285 L N -0.059 121.133 121.223 -0.052 0.000 2.179 285 L HA 0.150 4.491 4.340 0.002 0.000 0.208 285 L C 2.369 179.220 176.870 -0.032 0.000 1.096 285 L CA 0.744 55.564 54.840 -0.034 0.000 0.779 285 L CB -0.370 41.632 42.059 -0.096 0.000 0.922 285 L HN 0.321 nan 8.230 nan 0.000 0.443 286 L N -0.772 120.384 121.223 -0.112 0.000 2.162 286 L HA -0.070 4.271 4.340 0.002 0.000 0.205 286 L C 2.604 179.442 176.870 -0.052 0.000 1.086 286 L CA 1.363 56.142 54.840 -0.103 0.000 0.778 286 L CB -0.591 41.347 42.059 -0.200 0.000 0.928 286 L HN 0.346 nan 8.230 nan 0.000 0.446 287 T N -3.649 110.884 114.554 -0.035 0.000 3.113 287 T HA 0.128 4.479 4.350 0.002 0.000 0.256 287 T C 1.605 176.322 174.700 0.028 0.000 1.131 287 T CA 0.591 62.688 62.100 -0.006 0.000 1.074 287 T CB 0.246 69.117 68.868 0.005 0.000 0.944 287 T HN 0.465 nan 8.240 nan 0.000 0.516 288 G N 1.297 110.130 108.800 0.055 0.000 2.212 288 G HA2 -0.390 3.571 3.960 0.002 0.000 0.266 288 G HA3 -0.390 3.571 3.960 0.002 0.000 0.266 288 G C 1.213 176.169 174.900 0.094 0.000 0.978 288 G CA 1.247 46.394 45.100 0.077 0.000 0.632 288 G HN 0.969 nan 8.290 nan 0.000 0.537 289 T N -2.098 112.516 114.554 0.099 0.000 2.867 289 T HA 0.047 4.398 4.350 0.002 0.000 0.268 289 T C 1.957 176.739 174.700 0.137 0.000 1.057 289 T CA 1.653 63.809 62.100 0.093 0.000 1.136 289 T CB -0.235 68.687 68.868 0.091 0.000 0.874 289 T HN 0.723 nan 8.240 nan 0.000 0.466 290 F N 2.881 122.896 119.950 0.109 0.000 2.051 290 F HA 0.141 4.669 4.527 0.001 0.000 0.296 290 F C 2.709 178.659 175.800 0.250 0.000 1.122 290 F CA 1.141 59.272 58.000 0.218 0.000 1.201 290 F CB -1.004 38.067 39.000 0.117 0.000 0.978 290 F HN 0.249 nan 8.300 nan 0.000 0.472 291 A N -0.089 122.837 122.820 0.176 0.000 1.940 291 A HA -0.237 4.084 4.320 0.002 0.000 0.219 291 A C 2.342 179.915 177.584 -0.019 0.000 1.176 291 A CA 2.561 54.647 52.037 0.081 0.000 0.631 291 A CB -1.428 17.664 19.000 0.154 0.000 0.814 291 A HN 0.575 nan 8.150 nan 0.000 0.446 292 S N -0.375 115.315 115.700 -0.017 0.000 2.377 292 S HA -0.102 4.369 4.470 0.002 0.000 0.223 292 S C 2.000 176.530 174.600 -0.118 0.000 1.030 292 S CA 0.906 59.080 58.200 -0.044 0.000 0.970 292 S CB -0.426 62.761 63.200 -0.021 0.000 0.830 292 S HN 0.611 nan 8.310 nan 0.000 0.473 293 R N 0.094 120.479 120.500 -0.192 0.000 2.096 293 R HA 0.016 4.357 4.340 0.002 0.000 0.235 293 R C 1.165 177.130 176.300 -0.557 0.000 1.127 293 R CA 1.607 57.473 56.100 -0.390 0.000 0.968 293 R CB -0.373 29.610 30.300 -0.529 0.000 0.861 293 R HN 0.556 nan 8.270 nan 0.000 0.440 294 Y N -0.629 119.497 120.300 -0.290 0.000 2.524 294 Y HA 0.276 4.827 4.550 0.001 0.000 0.266 294 Y C 1.214 177.017 175.900 -0.161 0.000 1.180 294 Y CA 0.106 58.048 58.100 -0.264 0.000 1.244 294 Y CB 0.855 39.013 38.460 -0.502 0.000 1.125 294 Y HN 0.208 nan 8.280 nan 0.000 0.524 295 G N 0.926 109.703 108.800 -0.039 0.000 2.249 295 G HA2 -0.310 3.651 3.960 0.002 0.000 0.273 295 G HA3 -0.310 3.651 3.960 0.002 0.000 0.273 295 G C 0.110 175.030 174.900 0.033 0.000 1.036 295 G CA 0.087 45.186 45.100 -0.001 0.000 0.824 295 G HN 0.165 nan 8.290 nan 0.000 0.504 296 K N -0.148 120.275 120.400 0.039 0.000 2.132 296 K HA 0.520 4.841 4.320 0.002 0.000 0.241 296 K C 0.201 176.856 176.600 0.093 0.000 1.000 296 K CA -0.943 55.402 56.287 0.097 0.000 0.911 296 K CB 0.599 33.211 32.500 0.188 0.000 1.093 296 K HN 0.236 nan 8.250 nan 0.000 0.460 297 D N -0.197 120.263 120.400 0.100 0.000 2.358 297 D HA -0.019 4.622 4.640 0.002 0.000 0.258 297 D C 0.735 177.091 176.300 0.093 0.000 1.223 297 D CA 0.172 54.220 54.000 0.080 0.000 0.886 297 D CB 0.743 41.584 40.800 0.068 0.000 1.120 297 D HN 0.563 nan 8.370 nan 0.000 0.482 298 T N 0.162 114.762 114.554 0.076 0.000 2.788 298 T HA -0.208 4.143 4.350 0.002 0.000 0.268 298 T C 1.778 176.518 174.700 0.068 0.000 1.044 298 T CA 1.499 63.646 62.100 0.078 0.000 1.139 298 T CB -0.482 68.419 68.868 0.056 0.000 0.867 298 T HN 0.382 nan 8.240 nan 0.000 0.454 299 T N 1.762 116.349 114.554 0.054 0.000 2.821 299 T HA -0.059 4.292 4.350 0.002 0.000 0.267 299 T C 2.226 176.955 174.700 0.048 0.000 1.046 299 T CA 1.732 63.859 62.100 0.045 0.000 1.139 299 T CB -0.818 68.072 68.868 0.036 0.000 0.871 299 T HN 0.521 nan 8.240 nan 0.000 0.454 300 T N 1.946 116.533 114.554 0.056 0.000 2.777 300 T HA -0.076 4.274 4.350 0.002 0.000 0.266 300 T C 2.447 177.184 174.700 0.062 0.000 1.040 300 T CA 1.357 63.490 62.100 0.055 0.000 1.141 300 T CB -0.394 68.511 68.868 0.061 0.000 0.868 300 T HN 0.319 nan 8.240 nan 0.000 0.444 301 S N 1.156 116.909 115.700 0.089 0.000 2.359 301 S HA -0.110 4.361 4.470 0.002 0.000 0.224 301 S C 2.358 176.992 174.600 0.057 0.000 1.035 301 S CA 1.103 59.359 58.200 0.094 0.000 1.018 301 S CB -0.643 62.664 63.200 0.178 0.000 0.876 301 S HN 0.292 nan 8.310 nan 0.000 0.448 302 V N 2.048 121.995 119.914 0.055 0.000 2.295 302 V HA -0.172 3.949 4.120 0.002 0.000 0.246 302 V C 2.552 178.670 176.094 0.041 0.000 1.049 302 V CA 1.795 64.117 62.300 0.037 0.000 1.024 302 V CB -0.690 31.153 31.823 0.033 0.000 0.648 302 V HN 0.382 nan 8.190 nan 0.000 0.447 303 R N -0.101 120.424 120.500 0.042 0.000 2.096 303 R HA -0.175 4.166 4.340 0.002 0.000 0.240 303 R C 2.280 178.609 176.300 0.049 0.000 1.139 303 R CA 2.089 58.214 56.100 0.042 0.000 0.952 303 R CB -0.338 29.983 30.300 0.035 0.000 0.854 303 R HN 0.479 nan 8.270 nan 0.000 0.436 304 I N -0.343 120.254 120.570 0.045 0.000 2.252 304 I HA -0.159 4.012 4.170 0.002 0.000 0.245 304 I C 2.497 178.670 176.117 0.094 0.000 1.102 304 I CA 1.332 62.660 61.300 0.047 0.000 1.385 304 I CB -0.648 37.363 38.000 0.017 0.000 1.064 304 I HN 0.387 nan 8.210 nan 0.000 0.414 305 G N 1.124 109.978 108.800 0.090 0.000 2.440 305 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 305 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 305 G C 1.723 176.751 174.900 0.212 0.000 1.154 305 G CA 0.549 45.733 45.100 0.141 0.000 0.767 305 G HN 0.258 nan 8.290 nan 0.000 0.552 306 L N -0.414 120.886 121.223 0.129 0.000 2.093 306 L HA 0.019 4.360 4.340 0.002 0.000 0.208 306 L C 3.080 180.042 176.870 0.153 0.000 1.085 306 L CA 0.816 55.736 54.840 0.133 0.000 0.755 306 L CB -0.266 41.840 42.059 0.078 0.000 0.904 306 L HN 0.238 nan 8.230 nan 0.000 0.435 307 M N -1.371 118.303 119.600 0.123 0.000 2.132 307 M HA -0.241 4.240 4.480 0.002 0.000 0.263 307 M C 2.336 178.711 176.300 0.126 0.000 1.065 307 M CA 1.728 57.089 55.300 0.103 0.000 1.122 307 M CB -0.227 32.414 32.600 0.068 0.000 1.365 307 M HN 0.244 nan 8.290 nan 0.000 0.411 308 M N 0.530 120.229 119.600 0.166 0.000 2.132 308 M HA -0.172 4.309 4.480 0.002 0.000 0.263 308 M C 1.909 178.302 176.300 0.155 0.000 1.065 308 M CA 1.807 57.195 55.300 0.146 0.000 1.122 308 M CB -0.387 32.328 32.600 0.192 0.000 1.365 308 M HN 0.233 nan 8.290 nan 0.000 0.411 309 E N -0.244 120.195 120.200 0.400 0.000 2.058 309 E HA -0.300 4.051 4.350 0.002 0.000 0.194 309 E C 1.967 178.779 176.600 0.354 0.000 0.997 309 E CA 1.758 58.461 56.400 0.504 0.000 0.801 309 E CB -0.296 29.777 29.700 0.622 0.000 0.746 309 E HN 0.753 nan 8.360 nan 0.000 0.450 310 E N -0.122 120.225 120.200 0.244 0.000 2.077 310 E HA -0.212 4.139 4.350 0.002 0.000 0.193 310 E C 2.139 178.806 176.600 0.111 0.000 0.989 310 E CA 1.420 57.929 56.400 0.181 0.000 0.800 310 E CB -0.040 29.732 29.700 0.121 0.000 0.746 310 E HN 0.367 nan 8.360 nan 0.000 0.452 311 M N 0.143 119.775 119.600 0.053 0.000 2.229 311 M HA -0.100 4.381 4.480 0.002 0.000 0.264 311 M C 2.272 178.502 176.300 -0.117 0.000 1.063 311 M CA 0.995 56.278 55.300 -0.027 0.000 1.114 311 M CB -0.159 32.428 32.600 -0.022 0.000 1.387 311 M HN 0.209 nan 8.290 nan 0.000 0.420 312 I N -0.456 120.017 120.570 -0.161 0.000 2.163 312 I HA -0.263 3.908 4.170 0.002 0.000 0.240 312 I C 1.941 177.773 176.117 -0.474 0.000 1.081 312 I CA 1.625 62.697 61.300 -0.381 0.000 1.353 312 I CB -0.351 37.301 38.000 -0.579 0.000 1.054 312 I HN 0.141 nan 8.210 nan 0.000 0.407 313 F N 0.322 120.191 119.950 -0.134 0.000 2.558 313 F HA -0.060 4.468 4.527 0.001 0.000 0.298 313 F C 2.308 178.058 175.800 -0.084 0.000 1.119 313 F CA 0.586 58.499 58.000 -0.145 0.000 1.451 313 F CB -0.476 38.491 39.000 -0.055 0.000 1.091 313 F HN 0.105 nan 8.300 nan 0.000 0.563 314 N N 0.736 119.471 118.700 0.058 0.000 2.171 314 N HA -0.133 4.608 4.740 0.002 0.000 0.184 314 N C 2.093 177.588 175.510 -0.025 0.000 1.021 314 N CA 0.845 53.912 53.050 0.027 0.000 0.854 314 N CB -0.246 38.246 38.487 0.010 0.000 0.994 314 N HN 0.310 nan 8.380 nan 0.000 0.426 315 L N 0.761 121.928 121.223 -0.093 0.000 2.027 315 L HA -0.115 4.226 4.340 0.002 0.000 0.206 315 L C 2.226 179.028 176.870 -0.113 0.000 1.074 315 L CA 1.455 56.231 54.840 -0.107 0.000 0.745 315 L CB -0.514 41.397 42.059 -0.247 0.000 0.898 315 L HN 0.087 nan 8.230 nan 0.000 0.433 316 A N -0.250 122.447 122.820 -0.205 0.000 1.877 316 A HA -0.257 4.064 4.320 0.002 0.000 0.216 316 A C 1.871 179.439 177.584 -0.027 0.000 1.186 316 A CA 2.017 53.926 52.037 -0.213 0.000 0.620 316 A CB -0.680 18.011 19.000 -0.514 0.000 0.822 316 A HN 0.489 nan 8.150 nan 0.000 0.443 317 D N -0.675 119.765 120.400 0.066 0.000 2.084 317 D HA -0.088 4.553 4.640 0.002 0.000 0.194 317 D C 2.110 178.381 176.300 -0.050 0.000 0.990 317 D CA 1.976 56.055 54.000 0.131 0.000 0.826 317 D CB -0.711 40.185 40.800 0.160 0.000 0.971 317 D HN 0.397 nan 8.370 nan 0.000 0.453 318 T N -0.326 114.150 114.554 -0.130 0.000 2.737 318 T HA -0.116 4.234 4.350 0.002 0.000 0.265 318 T C 1.408 175.742 174.700 -0.610 0.000 1.038 318 T CA 1.346 63.240 62.100 -0.343 0.000 1.144 318 T CB -0.176 68.463 68.868 -0.382 0.000 0.866 318 T HN 0.294 nan 8.240 nan 0.000 0.434 319 H N -0.633 118.232 119.070 -0.341 0.000 2.885 319 H HA 0.416 4.973 4.556 0.001 0.000 0.260 319 H C 1.055 175.981 175.328 -0.670 0.000 0.985 319 H CA 0.200 55.956 56.048 -0.487 0.000 1.210 319 H CB 0.272 29.793 29.762 -0.403 0.000 1.466 319 H HN 0.166 nan 8.280 nan 0.000 0.493 320 L N 0.424 121.411 121.223 -0.392 0.000 2.928 320 L HA 0.223 4.564 4.340 0.002 0.000 0.246 320 L C -0.520 176.227 176.870 -0.205 0.000 1.239 320 L CA -0.363 54.265 54.840 -0.354 0.000 1.035 320 L CB -0.425 41.524 42.059 -0.183 0.000 1.360 320 L HN 0.156 nan 8.230 nan 0.000 0.529 321 F N -1.420 118.461 119.950 -0.115 0.000 2.829 321 F HA -0.318 4.210 4.527 0.002 0.000 0.237 321 F C 1.375 177.192 175.800 0.028 0.000 1.017 321 F CA 0.062 58.002 58.000 -0.100 0.000 0.882 321 F CB -2.015 36.844 39.000 -0.234 0.000 0.795 321 F HN 0.150 nan 8.300 nan 0.000 0.848 322 F N 1.462 121.434 119.950 0.036 0.000 2.187 322 F HA -0.054 4.474 4.527 0.001 0.000 0.295 322 F C 2.074 177.947 175.800 0.122 0.000 1.091 322 F CA 1.842 59.885 58.000 0.073 0.000 1.308 322 F CB -0.328 38.714 39.000 0.070 0.000 1.030 322 F HN 0.104 nan 8.300 nan 0.000 0.487 323 N N 0.745 119.458 118.700 0.022 0.000 2.334 323 N HA -0.177 4.564 4.740 0.002 0.000 0.187 323 N C 1.163 176.672 175.510 -0.002 0.000 1.016 323 N CA 1.494 54.514 53.050 -0.050 0.000 0.879 323 N CB -0.298 38.223 38.487 0.058 0.000 0.965 323 N HN 0.403 nan 8.380 nan 0.000 0.438 324 D N 0.529 120.986 120.400 0.095 0.000 2.232 324 D HA 0.067 4.708 4.640 0.002 0.000 0.220 324 D C 2.058 178.490 176.300 0.220 0.000 0.982 324 D CA 0.384 54.522 54.000 0.231 0.000 0.892 324 D CB -0.375 40.561 40.800 0.227 0.000 1.040 324 D HN 0.139 nan 8.370 nan 0.000 0.463 325 L N 1.235 122.549 121.223 0.152 0.000 2.549 325 L HA -0.075 4.266 4.340 0.002 0.000 0.229 325 L C 2.114 179.043 176.870 0.099 0.000 1.158 325 L CA 0.385 55.339 54.840 0.190 0.000 0.842 325 L CB -0.429 41.734 42.059 0.174 0.000 0.952 325 L HN 0.011 nan 8.230 nan 0.000 0.452 326 E N 1.265 121.371 120.200 -0.157 0.000 2.169 326 E HA -0.284 4.067 4.350 0.002 0.000 0.202 326 E C 1.363 177.936 176.600 -0.046 0.000 1.016 326 E CA 2.072 58.248 56.400 -0.373 0.000 0.817 326 E CB -0.006 29.353 29.700 -0.568 0.000 0.736 326 E HN 0.451 nan 8.360 nan 0.000 0.462 327 D N -1.285 119.141 120.400 0.044 0.000 2.379 327 D HA 0.084 4.725 4.640 0.002 0.000 0.208 327 D C -0.353 176.038 176.300 0.152 0.000 1.065 327 D CA 0.115 54.171 54.000 0.094 0.000 0.848 327 D CB 0.132 40.980 40.800 0.080 0.000 0.949 327 D HN 0.136 nan 8.370 nan 0.000 0.509 328 C N 2.936 122.361 119.300 0.209 0.000 2.227 328 C HA 0.251 4.712 4.460 0.002 0.000 0.333 328 C C 0.259 175.380 174.990 0.217 0.000 1.145 328 C CA -1.180 57.981 59.018 0.238 0.000 1.643 328 C CB -0.436 27.484 27.740 0.301 0.000 2.185 328 C HN 0.072 nan 8.230 nan 0.000 0.497 329 D N 3.683 124.182 120.400 0.165 0.000 2.479 329 D HA 0.110 4.751 4.640 0.002 0.000 0.218 329 D C 0.109 176.484 176.300 0.124 0.000 1.131 329 D CA 0.061 54.155 54.000 0.157 0.000 0.916 329 D CB 0.723 41.602 40.800 0.131 0.000 1.022 329 D HN 0.548 nan 8.370 nan 0.000 0.515 330 Q N 1.500 121.382 119.800 0.137 0.000 2.288 330 Q HA 0.191 4.532 4.340 0.002 0.000 0.254 330 Q C 1.288 177.351 176.000 0.105 0.000 0.932 330 Q CA -0.468 55.376 55.803 0.068 0.000 0.902 330 Q CB 1.911 30.630 28.738 -0.032 0.000 1.203 330 Q HN 0.353 nan 8.270 nan 0.000 0.415 331 I N 0.733 121.362 120.570 0.098 0.000 2.439 331 I HA -0.131 4.040 4.170 0.002 0.000 0.251 331 I C 1.117 177.302 176.117 0.114 0.000 1.139 331 I CA 1.223 62.606 61.300 0.137 0.000 1.438 331 I CB -0.139 37.968 38.000 0.178 0.000 1.085 331 I HN 0.526 nan 8.210 nan 0.000 0.427 332 H N -1.454 117.588 119.070 -0.047 0.000 2.960 332 H HA 0.324 4.881 4.556 0.002 0.000 0.338 332 H C 0.620 175.913 175.328 -0.059 0.000 1.261 332 H CA -0.428 55.528 56.048 -0.154 0.000 1.136 332 H CB 1.833 31.440 29.762 -0.259 0.000 1.875 332 H HN -0.255 nan 8.280 nan 0.000 0.550 333 V N 0.304 120.229 119.914 0.017 0.000 2.488 333 V HA -0.088 4.033 4.120 0.002 0.000 0.246 333 V C 0.953 177.186 176.094 0.231 0.000 1.046 333 V CA 1.694 64.100 62.300 0.176 0.000 1.053 333 V CB -0.209 31.610 31.823 -0.006 0.000 0.679 333 V HN 0.587 nan 8.190 nan 0.000 0.458 334 D N 0.006 120.596 120.400 0.316 0.000 2.336 334 D HA 0.032 4.673 4.640 0.002 0.000 0.228 334 D C 0.844 177.135 176.300 -0.014 0.000 1.120 334 D CA 0.231 54.281 54.000 0.083 0.000 0.839 334 D CB 0.158 40.963 40.800 0.010 0.000 0.932 334 D HN 0.359 nan 8.370 nan 0.000 0.509 335 D N -0.305 120.085 120.400 -0.017 0.000 2.378 335 D HA -0.034 4.607 4.640 0.002 0.000 0.227 335 D C 1.346 177.588 176.300 -0.095 0.000 1.012 335 D CA 0.356 54.319 54.000 -0.061 0.000 0.905 335 D CB 0.587 41.366 40.800 -0.035 0.000 0.895 335 D HN 0.087 nan 8.370 nan 0.000 0.532 336 V N -0.800 119.040 119.914 -0.124 0.000 3.398 336 V HA 0.052 4.173 4.120 0.002 0.000 0.298 336 V C 1.985 178.037 176.094 -0.071 0.000 1.496 336 V CA 0.090 62.313 62.300 -0.128 0.000 1.044 336 V CB 0.600 32.281 31.823 -0.236 0.000 0.880 336 V HN 0.054 nan 8.190 nan 0.000 0.443 337 S N 1.479 117.155 115.700 -0.041 0.000 2.400 337 S HA -0.282 4.189 4.470 0.002 0.000 0.234 337 S C 2.200 176.796 174.600 -0.007 0.000 1.049 337 S CA 2.653 60.847 58.200 -0.009 0.000 1.039 337 S CB -0.098 63.097 63.200 -0.008 0.000 0.856 337 S HN 0.685 nan 8.310 nan 0.000 0.465 338 S N 1.437 117.127 115.700 -0.018 0.000 2.351 338 S HA -0.126 4.345 4.470 0.002 0.000 0.220 338 S C 0.903 175.494 174.600 -0.015 0.000 1.035 338 S CA 1.510 59.703 58.200 -0.012 0.000 1.031 338 S CB -0.823 62.370 63.200 -0.012 0.000 0.928 338 S HN 0.699 nan 8.310 nan 0.000 0.433 339 D N 1.886 122.267 120.400 -0.032 0.000 2.801 339 D HA 0.140 4.781 4.640 0.002 0.000 0.249 339 D C 0.130 176.372 176.300 -0.095 0.000 1.273 339 D CA 0.392 54.358 54.000 -0.056 0.000 0.953 339 D CB -0.218 40.544 40.800 -0.062 0.000 1.134 339 D HN 0.314 nan 8.370 nan 0.000 0.449 340 D N 0.239 120.616 120.400 -0.038 0.000 2.758 340 D HA 0.344 4.985 4.640 0.002 0.000 0.262 340 D C -1.096 175.242 176.300 0.064 0.000 1.113 340 D CA -0.720 53.285 54.000 0.009 0.000 1.114 340 D CB 1.164 42.027 40.800 0.105 0.000 1.363 340 D HN 0.115 nan 8.370 nan 0.000 0.617 341 N N -0.874 117.929 118.700 0.172 0.000 3.937 341 N HA 0.226 4.967 4.740 0.002 0.000 0.161 341 N C -0.332 175.283 175.510 0.176 0.000 1.467 341 N CA -0.555 52.581 53.050 0.143 0.000 0.884 341 N CB 0.232 38.791 38.487 0.120 0.000 1.743 341 N HN 0.425 nan 8.380 nan 0.000 0.725 342 G N 1.338 110.208 108.800 0.116 0.000 2.904 342 G HA2 -0.110 3.851 3.960 0.002 0.000 0.316 342 G HA3 -0.110 3.851 3.960 0.002 0.000 0.316 342 G C -0.424 174.494 174.900 0.030 0.000 0.294 342 G CA 0.516 45.655 45.100 0.064 0.000 1.212 342 G HN 0.626 nan 8.290 nan 0.000 0.207 343 Q N 1.332 121.108 119.800 -0.040 0.000 2.377 343 Q HA 0.194 4.535 4.340 0.002 0.000 0.271 343 Q C -0.642 175.284 176.000 -0.123 0.000 1.077 343 Q CA -0.904 54.849 55.803 -0.083 0.000 0.820 343 Q CB 2.127 30.780 28.738 -0.142 0.000 1.347 343 Q HN 0.466 nan 8.270 nan 0.000 0.444 344 D N 3.247 123.605 120.400 -0.070 0.000 2.688 344 D HA 0.056 4.697 4.640 0.002 0.000 0.228 344 D C 0.344 176.609 176.300 -0.059 0.000 1.116 344 D CA 0.034 54.001 54.000 -0.054 0.000 1.023 344 D CB 0.228 41.014 40.800 -0.023 0.000 1.100 344 D HN 0.289 nan 8.370 nan 0.000 0.487 345 L N -1.250 119.898 121.223 -0.124 0.000 2.933 345 L HA 0.079 4.420 4.340 0.002 0.000 0.258 345 L C 1.143 178.031 176.870 0.029 0.000 1.253 345 L CA 0.072 54.855 54.840 -0.095 0.000 1.096 345 L CB -1.127 40.709 42.059 -0.372 0.000 1.432 345 L HN -0.164 nan 8.230 nan 0.000 0.418 346 S N -0.634 115.085 115.700 0.031 0.000 2.562 346 S HA -0.016 4.455 4.470 0.002 0.000 0.221 346 S C 1.450 176.102 174.600 0.086 0.000 0.975 346 S CA 0.915 59.152 58.200 0.061 0.000 0.918 346 S CB -0.307 62.912 63.200 0.032 0.000 0.772 346 S HN 0.808 nan 8.310 nan 0.000 0.531 347 T N -2.619 111.985 114.554 0.083 0.000 3.087 347 T HA 0.270 4.621 4.350 0.002 0.000 0.283 347 T C 0.059 174.817 174.700 0.097 0.000 0.956 347 T CA -0.549 61.599 62.100 0.080 0.000 0.894 347 T CB -0.526 68.362 68.868 0.034 0.000 1.160 347 T HN 0.335 nan 8.240 nan 0.000 0.532 348 Y N 2.851 123.115 120.300 -0.061 0.000 2.597 348 Y HA 0.327 4.878 4.550 0.001 0.000 0.336 348 Y C 0.325 176.164 175.900 -0.100 0.000 1.216 348 Y CA -0.448 57.539 58.100 -0.188 0.000 1.463 348 Y CB 0.515 38.695 38.460 -0.466 0.000 1.303 348 Y HN 0.101 nan 8.280 nan 0.000 0.576 349 N N 6.089 124.733 118.700 -0.095 0.000 2.609 349 N HA 0.063 4.804 4.740 0.002 0.000 0.234 349 N C -0.284 175.339 175.510 0.187 0.000 1.001 349 N CA -0.111 52.993 53.050 0.091 0.000 0.926 349 N CB 0.036 38.501 38.487 -0.037 0.000 1.130 349 N HN 0.707 nan 8.380 nan 0.000 0.510 350 F N 0.967 121.170 119.950 0.422 0.000 2.293 350 F HA -0.116 4.412 4.527 0.002 0.000 0.300 350 F C 2.548 178.477 175.800 0.214 0.000 1.086 350 F CA 0.699 58.910 58.000 0.352 0.000 1.375 350 F CB -0.148 38.927 39.000 0.125 0.000 1.045 350 F HN 0.478 nan 8.300 nan 0.000 0.516 351 S N -0.082 115.831 115.700 0.355 0.000 2.428 351 S HA -0.048 4.423 4.470 0.002 0.000 0.230 351 S C 2.209 176.909 174.600 0.167 0.000 1.014 351 S CA 0.577 58.916 58.200 0.231 0.000 0.957 351 S CB -0.813 62.493 63.200 0.176 0.000 0.784 351 S HN 0.252 nan 8.310 nan 0.000 0.499 352 A N 3.753 126.648 122.820 0.125 0.000 1.825 352 A HA -0.021 4.300 4.320 0.002 0.000 0.214 352 A C 1.193 178.819 177.584 0.069 0.000 1.206 352 A CA 1.073 53.143 52.037 0.055 0.000 0.609 352 A CB -1.342 17.640 19.000 -0.031 0.000 0.851 352 A HN 0.762 nan 8.150 nan 0.000 0.445 353 D N 0.235 120.671 120.400 0.060 0.000 2.474 353 D HA 0.187 4.828 4.640 0.002 0.000 0.232 353 D C 0.350 176.764 176.300 0.189 0.000 1.177 353 D CA 0.634 54.699 54.000 0.109 0.000 0.876 353 D CB 0.428 41.329 40.800 0.169 0.000 1.208 353 D HN 0.236 nan 8.370 nan 0.000 0.464 354 G N 1.102 110.023 108.800 0.202 0.000 2.546 354 G HA2 0.395 4.356 3.960 0.002 0.000 0.320 354 G HA3 0.395 4.356 3.960 0.002 0.000 0.320 354 G C -1.198 173.929 174.900 0.377 0.000 0.984 354 G CA -0.644 44.609 45.100 0.255 0.000 1.183 354 G HN 0.414 nan 8.290 nan 0.000 0.443 355 F N 3.963 124.041 119.950 0.212 0.000 2.522 355 F HA 0.650 5.178 4.527 0.001 0.000 0.324 355 F C 0.293 176.251 175.800 0.262 0.000 1.077 355 F CA -0.771 57.301 58.000 0.120 0.000 0.944 355 F CB 1.718 40.715 39.000 -0.004 0.000 1.175 355 F HN 0.590 nan 8.300 nan 0.000 0.468 376 W N 0.724 122.014 121.300 -0.018 0.000 2.812 376 W HA 0.298 4.959 4.660 0.002 0.000 0.263 376 W C 1.992 178.512 176.519 0.002 0.000 1.284 376 W CA 0.581 57.912 57.345 -0.023 0.000 1.430 376 W CB 0.292 29.702 29.460 -0.083 0.000 1.088 376 W HN -0.026 nan 8.180 nan 0.000 0.623 377 M N 0.462 120.174 119.600 0.186 0.000 2.349 377 M HA 0.007 4.488 4.480 0.002 0.000 0.266 377 M C 1.679 177.837 176.300 -0.237 0.000 1.076 377 M CA 1.326 56.615 55.300 -0.018 0.000 1.126 377 M CB -0.903 31.767 32.600 0.116 0.000 1.392 377 M HN -0.023 nan 8.290 nan 0.000 0.440 378 R N 0.133 120.471 120.500 -0.271 0.000 2.153 378 R HA 0.008 4.349 4.340 0.002 0.000 0.218 378 R C 1.909 177.691 176.300 -0.864 0.000 1.072 378 R CA 0.850 56.621 56.100 -0.548 0.000 0.990 378 R CB -0.129 29.875 30.300 -0.494 0.000 0.889 378 R HN 0.292 nan 8.270 nan 0.000 0.452 379 K N 0.184 120.277 120.400 -0.511 0.000 2.432 379 K HA 0.053 4.374 4.320 0.002 0.000 0.196 379 K C 1.374 177.680 176.600 -0.490 0.000 1.038 379 K CA 0.367 56.416 56.287 -0.395 0.000 0.986 379 K CB 0.165 32.630 32.500 -0.057 0.000 0.782 379 K HN 0.126 nan 8.250 nan 0.000 0.485 380 L N 0.156 121.083 121.223 -0.495 0.000 2.200 380 L HA 0.135 4.476 4.340 0.002 0.000 0.200 380 L C 1.984 178.711 176.870 -0.237 0.000 1.072 380 L CA 1.262 55.815 54.840 -0.478 0.000 0.787 380 L CB -0.772 40.925 42.059 -0.603 0.000 0.957 380 L HN 0.017 nan 8.230 nan 0.000 0.459 381 A N -0.554 122.127 122.820 -0.232 0.000 2.125 381 A HA -0.171 4.150 4.320 0.002 0.000 0.219 381 A C 2.071 179.734 177.584 0.132 0.000 1.156 381 A CA 1.041 53.037 52.037 -0.069 0.000 0.671 381 A CB -0.755 18.189 19.000 -0.094 0.000 0.794 381 A HN 0.532 nan 8.150 nan 0.000 0.459 382 F N -0.614 119.248 119.950 -0.146 0.000 2.149 382 F HA -0.126 4.402 4.527 0.002 0.000 0.294 382 F C 2.727 178.469 175.800 -0.097 0.000 1.095 382 F CA 0.789 58.694 58.000 -0.158 0.000 1.276 382 F CB -0.130 38.642 39.000 -0.379 0.000 1.023 382 F HN 0.169 nan 8.300 nan 0.000 0.480 383 R N -0.501 119.980 120.500 -0.033 0.000 2.105 383 R HA -0.209 4.132 4.340 0.002 0.000 0.239 383 R C 1.942 178.153 176.300 -0.148 0.000 1.135 383 R CA 1.667 57.492 56.100 -0.459 0.000 0.967 383 R CB -0.596 29.233 30.300 -0.785 0.000 0.861 383 R HN 0.295 nan 8.270 nan 0.000 0.442 384 Y N 0.155 120.399 120.300 -0.093 0.000 2.263 384 Y HA -0.100 4.451 4.550 0.002 0.000 0.292 384 Y C 2.538 178.444 175.900 0.011 0.000 1.130 384 Y CA 1.172 59.259 58.100 -0.022 0.000 1.179 384 Y CB -0.126 38.316 38.460 -0.030 0.000 0.998 384 Y HN -0.041 nan 8.280 nan 0.000 0.532 385 R N 0.003 120.603 120.500 0.168 0.000 2.115 385 R HA -0.137 4.204 4.340 0.002 0.000 0.226 385 R C 2.251 178.596 176.300 0.075 0.000 1.100 385 R CA 0.880 57.047 56.100 0.112 0.000 0.980 385 R CB 0.016 30.382 30.300 0.109 0.000 0.875 385 R HN 0.075 nan 8.270 nan 0.000 0.445 386 R N 0.117 120.662 120.500 0.074 0.000 2.075 386 R HA -0.032 4.309 4.340 0.002 0.000 0.232 386 R C 1.955 178.301 176.300 0.078 0.000 1.126 386 R CA 1.385 57.535 56.100 0.082 0.000 0.963 386 R CB -0.693 29.653 30.300 0.077 0.000 0.858 386 R HN 0.062 nan 8.270 nan 0.000 0.435 387 V N 1.139 121.091 119.914 0.064 0.000 2.261 387 V HA -0.274 3.847 4.120 0.002 0.000 0.246 387 V C 2.358 178.474 176.094 0.037 0.000 1.047 387 V CA 2.265 64.570 62.300 0.008 0.000 1.015 387 V CB -0.538 31.228 31.823 -0.094 0.000 0.642 387 V HN 0.424 nan 8.190 nan 0.000 0.446 388 K N -0.149 120.268 120.400 0.029 0.000 2.074 388 K HA -0.275 4.046 4.320 0.002 0.000 0.209 388 K C 2.056 178.711 176.600 0.092 0.000 1.048 388 K CA 2.171 58.482 56.287 0.041 0.000 0.926 388 K CB -0.167 32.354 32.500 0.035 0.000 0.713 388 K HN 0.614 nan 8.250 nan 0.000 0.444 389 E N 0.032 120.277 120.200 0.075 0.000 2.051 389 E HA -0.201 4.150 4.350 0.002 0.000 0.192 389 E C 2.104 178.751 176.600 0.079 0.000 0.991 389 E CA 1.722 58.161 56.400 0.065 0.000 0.799 389 E CB -0.097 29.634 29.700 0.051 0.000 0.748 389 E HN 0.406 nan 8.360 nan 0.000 0.449 390 M N -0.335 119.335 119.600 0.117 0.000 2.200 390 M HA -0.131 4.350 4.480 0.002 0.000 0.265 390 M C 2.229 178.658 176.300 0.215 0.000 1.066 390 M CA 1.147 56.572 55.300 0.208 0.000 1.127 390 M CB -0.334 32.366 32.600 0.165 0.000 1.379 390 M HN 0.153 nan 8.290 nan 0.000 0.420 391 Y N 2.087 122.405 120.300 0.029 0.000 2.128 391 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 391 Y C 2.162 178.066 175.900 0.007 0.000 1.154 391 Y CA 1.859 59.960 58.100 0.002 0.000 1.149 391 Y CB -0.233 38.212 38.460 -0.026 0.000 0.976 391 Y HN 0.277 nan 8.280 nan 0.000 0.505 392 N N -0.722 118.099 118.700 0.201 0.000 2.216 392 N HA -0.120 4.621 4.740 0.002 0.000 0.183 392 N C 1.775 177.244 175.510 -0.068 0.000 1.017 392 N CA 1.882 54.981 53.050 0.082 0.000 0.861 392 N CB -0.764 37.788 38.487 0.108 0.000 0.986 392 N HN 0.552 nan 8.380 nan 0.000 0.428 393 T N -3.029 111.448 114.554 -0.128 0.000 3.148 393 T HA 0.057 4.408 4.350 0.002 0.000 0.253 393 T C 1.023 175.361 174.700 -0.602 0.000 1.134 393 T CA 0.534 62.420 62.100 -0.357 0.000 1.051 393 T CB -0.267 68.330 68.868 -0.452 0.000 0.959 393 T HN 0.260 nan 8.240 nan 0.000 0.525 394 Y N 0.442 120.651 120.300 -0.153 0.000 2.590 394 Y HA 0.306 4.858 4.550 0.002 0.000 0.263 394 Y C 1.883 177.626 175.900 -0.262 0.000 1.069 394 Y CA -0.940 57.039 58.100 -0.202 0.000 1.242 394 Y CB 0.599 38.919 38.460 -0.234 0.000 1.357 394 Y HN 0.165 nan 8.280 nan 0.000 0.556 395 K N 0.044 120.317 120.400 -0.212 0.000 2.520 395 K HA -0.109 4.212 4.320 0.002 0.000 0.197 395 K C 0.168 176.665 176.600 -0.171 0.000 1.044 395 K CA 1.576 57.662 56.287 -0.335 0.000 0.938 395 K CB -0.078 32.117 32.500 -0.510 0.000 0.767 395 K HN 0.206 nan 8.250 nan 0.000 0.481 396 N N 0.266 118.903 118.700 -0.104 0.000 2.232 396 N HA 0.012 4.753 4.740 0.002 0.000 0.240 396 N C -0.836 174.661 175.510 -0.021 0.000 1.307 396 N CA 0.012 53.030 53.050 -0.053 0.000 0.859 396 N CB 0.866 39.320 38.487 -0.055 0.000 1.260 396 N HN 0.223 nan 8.380 nan 0.000 0.501 397 N N 0.321 119.015 118.700 -0.010 0.000 2.577 397 N HA 0.092 4.833 4.740 0.002 0.000 0.285 397 N C 0.824 176.350 175.510 0.027 0.000 1.658 397 N CA -0.058 53.014 53.050 0.036 0.000 0.865 397 N CB -0.028 38.484 38.487 0.042 0.000 1.419 397 N HN -0.290 nan 8.380 nan 0.000 0.495 398 V N -0.352 119.497 119.914 -0.108 0.000 2.370 398 V HA -0.184 3.937 4.120 0.002 0.000 0.252 398 V C 2.363 178.211 176.094 -0.409 0.000 1.068 398 V CA 2.466 64.538 62.300 -0.380 0.000 1.061 398 V CB -0.837 30.538 31.823 -0.747 0.000 0.656 398 V HN 0.580 nan 8.190 nan 0.000 0.455 399 G N -0.155 108.533 108.800 -0.186 0.000 2.422 399 G HA2 -0.117 3.843 3.960 0.002 0.000 0.218 399 G HA3 -0.117 3.843 3.960 0.002 0.000 0.218 399 G C 1.551 176.378 174.900 -0.122 0.000 1.140 399 G CA 0.779 45.812 45.100 -0.111 0.000 0.775 399 G HN 0.610 nan 8.290 nan 0.000 0.545 400 G N 0.318 109.083 108.800 -0.059 0.000 2.509 400 G HA2 0.011 3.972 3.960 0.002 0.000 0.218 400 G HA3 0.011 3.972 3.960 0.002 0.000 0.218 400 G C 1.593 176.372 174.900 -0.201 0.000 1.124 400 G CA 0.893 45.994 45.100 0.002 0.000 0.776 400 G HN 0.425 nan 8.290 nan 0.000 0.547 401 L N 0.766 121.666 121.223 -0.540 0.000 2.298 401 L HA 0.368 4.709 4.340 0.002 0.000 0.209 401 L C 2.224 178.635 176.870 -0.765 0.000 1.084 401 L CA 0.905 55.142 54.840 -1.004 0.000 0.816 401 L CB -0.034 41.224 42.059 -1.336 0.000 0.967 401 L HN 0.359 nan 8.230 nan 0.000 0.460 402 I N -3.113 117.141 120.570 -0.528 0.000 4.018 402 I HA 0.568 4.739 4.170 0.002 0.000 0.337 402 I C 0.788 176.801 176.117 -0.172 0.000 1.327 402 I CA 0.141 61.225 61.300 -0.359 0.000 1.100 402 I CB -0.440 37.332 38.000 -0.380 0.000 1.025 402 I HN 0.205 nan 8.210 nan 0.000 0.396 403 G N 1.226 109.936 108.800 -0.151 0.000 2.690 403 G HA2 -0.207 3.754 3.960 0.002 0.000 0.686 403 G HA3 -0.207 3.754 3.960 0.002 0.000 0.686 403 G C 0.062 174.935 174.900 -0.045 0.000 1.277 403 G CA -0.190 44.866 45.100 -0.072 0.000 0.799 403 G HN 0.133 nan 8.290 nan 0.000 0.613 404 T N 2.445 116.988 114.554 -0.019 0.000 2.652 404 T HA -0.045 4.306 4.350 0.002 0.000 0.267 404 T C 0.604 175.309 174.700 0.008 0.000 1.039 404 T CA 2.623 64.723 62.100 -0.001 0.000 1.153 404 T CB -0.743 68.125 68.868 0.001 0.000 0.863 404 T HN 0.627 nan 8.240 nan 0.000 0.428 405 P HA -0.099 nan 4.420 nan 0.000 0.215 405 P C 1.266 178.577 177.300 0.019 0.000 1.157 405 P CA 1.464 64.570 63.100 0.009 0.000 0.868 405 P CB -0.009 31.693 31.700 0.003 0.000 0.788 406 K N -0.458 119.947 120.400 0.008 0.000 2.097 406 K HA -0.097 4.224 4.320 0.002 0.000 0.205 406 K C 2.624 179.265 176.600 0.069 0.000 1.050 406 K CA 0.742 57.037 56.287 0.014 0.000 0.938 406 K CB -0.240 32.239 32.500 -0.035 0.000 0.718 406 K HN -0.020 nan 8.250 nan 0.000 0.442 407 R N 1.626 122.164 120.500 0.063 0.000 2.081 407 R HA -0.189 4.152 4.340 0.002 0.000 0.235 407 R C 1.993 178.440 176.300 0.245 0.000 1.131 407 R CA 1.715 57.933 56.100 0.198 0.000 0.960 407 R CB -0.056 30.320 30.300 0.126 0.000 0.856 407 R HN 0.256 nan 8.270 nan 0.000 0.436 408 E N -0.264 120.002 120.200 0.111 0.000 2.077 408 E HA -0.161 4.190 4.350 0.002 0.000 0.193 408 E C 1.685 178.307 176.600 0.037 0.000 0.989 408 E CA 1.909 58.341 56.400 0.054 0.000 0.800 408 E CB -0.010 29.705 29.700 0.025 0.000 0.746 408 E HN 0.542 nan 8.360 nan 0.000 0.452 409 T N -1.855 112.735 114.554 0.060 0.000 2.904 409 T HA -0.163 4.188 4.350 0.002 0.000 0.267 409 T C 1.562 176.302 174.700 0.065 0.000 1.059 409 T CA 0.826 62.952 62.100 0.042 0.000 1.137 409 T CB -0.620 68.274 68.868 0.044 0.000 0.879 409 T HN 0.461 nan 8.240 nan 0.000 0.467 410 W N 2.012 123.263 121.300 -0.082 0.000 2.363 410 W HA 0.126 4.787 4.660 0.001 0.000 0.296 410 W C 1.644 178.092 176.519 -0.119 0.000 1.212 410 W CA 0.539 57.818 57.345 -0.110 0.000 1.260 410 W CB -0.516 28.869 29.460 -0.124 0.000 1.131 410 W HN 0.228 nan 8.180 nan 0.000 0.530 411 L N 0.152 121.180 121.223 -0.326 0.000 2.109 411 L HA -0.170 4.171 4.340 0.002 0.000 0.207 411 L C 2.622 179.284 176.870 -0.347 0.000 1.086 411 L CA 1.539 56.057 54.840 -0.537 0.000 0.760 411 L CB -0.989 40.877 42.059 -0.322 0.000 0.910 411 L HN 0.014 nan 8.230 nan 0.000 0.437 412 Q N -0.260 119.423 119.800 -0.195 0.000 2.167 412 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 412 Q C 2.120 178.031 176.000 -0.147 0.000 0.970 412 Q CA 1.210 56.928 55.803 -0.142 0.000 0.855 412 Q CB 0.016 28.706 28.738 -0.079 0.000 0.911 412 Q HN 0.296 nan 8.270 nan 0.000 0.438 413 L N 0.153 121.282 121.223 -0.156 0.000 2.072 413 L HA -0.111 4.230 4.340 0.002 0.000 0.205 413 L C 2.025 178.769 176.870 -0.209 0.000 1.079 413 L CA 1.624 56.384 54.840 -0.135 0.000 0.752 413 L CB -0.215 41.796 42.059 -0.081 0.000 0.906 413 L HN 0.051 nan 8.230 nan 0.000 0.436 414 R N -0.289 120.000 120.500 -0.351 0.000 2.096 414 R HA -0.067 4.274 4.340 0.002 0.000 0.235 414 R C 2.124 178.252 176.300 -0.288 0.000 1.127 414 R CA 1.298 57.152 56.100 -0.410 0.000 0.968 414 R CB -0.849 29.058 30.300 -0.655 0.000 0.861 414 R HN 0.528 nan 8.270 nan 0.000 0.440 415 A N 1.178 123.847 122.820 -0.252 0.000 1.930 415 A HA -0.145 4.176 4.320 0.002 0.000 0.217 415 A C 1.970 179.482 177.584 -0.119 0.000 1.175 415 A CA 1.155 53.087 52.037 -0.175 0.000 0.627 415 A CB -0.248 18.658 19.000 -0.157 0.000 0.815 415 A HN 0.341 nan 8.150 nan 0.000 0.443 416 E N -0.611 119.524 120.200 -0.108 0.000 2.077 416 E HA -0.187 4.164 4.350 0.002 0.000 0.193 416 E C 1.955 178.518 176.600 -0.062 0.000 0.989 416 E CA 1.191 57.551 56.400 -0.066 0.000 0.800 416 E CB -0.296 29.372 29.700 -0.053 0.000 0.746 416 E HN 0.503 nan 8.360 nan 0.000 0.452 417 L N 1.717 122.882 121.223 -0.096 0.000 2.012 417 L HA -0.192 4.149 4.340 0.002 0.000 0.210 417 L C 2.130 178.950 176.870 -0.084 0.000 1.073 417 L CA 1.799 56.577 54.840 -0.104 0.000 0.748 417 L CB -0.232 41.739 42.059 -0.147 0.000 0.891 417 L HN -0.053 nan 8.230 nan 0.000 0.431 418 E N -0.089 120.058 120.200 -0.089 0.000 2.160 418 E HA -0.201 4.150 4.350 0.002 0.000 0.195 418 E C 2.154 178.747 176.600 -0.013 0.000 0.991 418 E CA 1.301 57.668 56.400 -0.054 0.000 0.810 418 E CB -0.415 29.235 29.700 -0.083 0.000 0.742 418 E HN 0.659 nan 8.360 nan 0.000 0.466 419 A N 0.802 123.612 122.820 -0.016 0.000 1.872 419 A HA -0.110 4.211 4.320 0.002 0.000 0.214 419 A C 2.252 179.872 177.584 0.059 0.000 1.187 419 A CA 1.046 53.093 52.037 0.016 0.000 0.614 419 A CB -0.610 18.391 19.000 0.002 0.000 0.826 419 A HN 0.251 nan 8.150 nan 0.000 0.442 420 L N 0.627 121.881 121.223 0.051 0.000 1.989 420 L HA -0.133 4.208 4.340 0.002 0.000 0.211 420 L C 2.438 179.436 176.870 0.213 0.000 1.071 420 L CA 2.795 57.704 54.840 0.115 0.000 0.749 420 L CB -0.765 41.330 42.059 0.059 0.000 0.890 420 L HN 0.516 nan 8.230 nan 0.000 0.431 421 T N -4.020 110.595 114.554 0.101 0.000 3.272 421 T HA 0.054 4.405 4.350 0.002 0.000 0.250 421 T C 0.232 175.115 174.700 0.304 0.000 1.082 421 T CA 0.166 62.376 62.100 0.185 0.000 0.968 421 T CB -0.823 67.991 68.868 -0.091 0.000 1.015 421 T HN 0.446 nan 8.240 nan 0.000 0.563 422 D N 1.744 122.282 120.400 0.231 0.000 2.740 422 D HA -0.196 4.445 4.640 0.002 0.000 0.231 422 D C 0.665 177.108 176.300 0.237 0.000 1.194 422 D CA 0.730 54.858 54.000 0.213 0.000 0.673 422 D CB -1.743 39.194 40.800 0.229 0.000 0.995 422 D HN 0.696 nan 8.370 nan 0.000 0.411 423 L N -2.851 118.428 121.223 0.095 0.000 4.040 423 L HA -0.286 4.055 4.340 0.002 0.000 0.410 423 L C 1.975 178.792 176.870 -0.088 0.000 1.187 423 L CA 0.573 55.360 54.840 -0.089 0.000 0.956 423 L CB -1.423 40.441 42.059 -0.325 0.000 2.022 423 L HN 0.483 nan 8.230 nan 0.000 0.897 424 W N 1.146 122.409 121.300 -0.061 0.000 2.311 424 W HA -0.272 4.389 4.660 0.002 0.000 0.326 424 W C 2.026 178.481 176.519 -0.107 0.000 1.239 424 W CA 2.306 59.535 57.345 -0.193 0.000 1.258 424 W CB -0.447 28.831 29.460 -0.304 0.000 1.165 424 W HN 0.355 nan 8.180 nan 0.000 0.466 425 L N 1.585 123.020 121.223 0.353 0.000 2.081 425 L HA -0.219 4.122 4.340 0.002 0.000 0.212 425 L C 2.454 179.368 176.870 0.072 0.000 1.080 425 L CA 2.949 57.935 54.840 0.245 0.000 0.754 425 L CB -1.292 40.873 42.059 0.176 0.000 0.893 425 L HN -0.093 nan 8.230 nan 0.000 0.433 426 T N -1.291 113.242 114.554 -0.035 0.000 2.720 426 T HA -0.201 4.149 4.350 0.002 0.000 0.268 426 T C 1.745 176.423 174.700 -0.037 0.000 1.037 426 T CA 1.727 63.770 62.100 -0.097 0.000 1.144 426 T CB -0.428 68.316 68.868 -0.208 0.000 0.864 426 T HN 0.467 nan 8.240 nan 0.000 0.444 427 H N 1.257 120.331 119.070 0.006 0.000 2.357 427 H HA 0.015 4.572 4.556 0.002 0.000 0.301 427 H C 2.823 178.103 175.328 -0.081 0.000 1.082 427 H CA 1.640 57.667 56.048 -0.036 0.000 1.342 427 H CB -0.834 28.916 29.762 -0.020 0.000 1.389 427 H HN 0.478 nan 8.280 nan 0.000 0.511 428 S N 0.792 116.511 115.700 0.031 0.000 2.368 428 S HA -0.103 4.368 4.470 0.002 0.000 0.225 428 S C 2.368 176.895 174.600 -0.121 0.000 1.030 428 S CA 0.891 59.070 58.200 -0.036 0.000 0.999 428 S CB -0.863 62.366 63.200 0.049 0.000 0.844 428 S HN 0.236 nan 8.310 nan 0.000 0.459 429 L N 0.918 122.095 121.223 -0.078 0.000 2.042 429 L HA -0.114 4.227 4.340 0.002 0.000 0.210 429 L C 2.970 179.766 176.870 -0.124 0.000 1.076 429 L CA 1.339 56.107 54.840 -0.121 0.000 0.749 429 L CB -0.436 41.581 42.059 -0.069 0.000 0.893 429 L HN 0.230 nan 8.230 nan 0.000 0.432 430 K N -0.029 120.333 120.400 -0.063 0.000 2.032 430 K HA -0.173 4.148 4.320 0.002 0.000 0.209 430 K C 2.152 178.696 176.600 -0.094 0.000 1.048 430 K CA 1.665 57.919 56.287 -0.055 0.000 0.927 430 K CB -0.513 31.989 32.500 0.004 0.000 0.712 430 K HN 0.325 nan 8.250 nan 0.000 0.441 431 A N 1.325 124.088 122.820 -0.095 0.000 1.858 431 A HA -0.151 4.170 4.320 0.002 0.000 0.216 431 A C 2.429 179.905 177.584 -0.180 0.000 1.190 431 A CA 1.434 53.412 52.037 -0.099 0.000 0.617 431 A CB -0.749 18.259 19.000 0.012 0.000 0.827 431 A HN 0.221 nan 8.150 nan 0.000 0.443 432 L N -0.144 120.891 121.223 -0.313 0.000 1.989 432 L HA -0.252 4.089 4.340 0.002 0.000 0.211 432 L C 2.380 179.074 176.870 -0.295 0.000 1.071 432 L CA 1.538 56.118 54.840 -0.433 0.000 0.749 432 L CB -0.746 40.941 42.059 -0.620 0.000 0.890 432 L HN 0.401 nan 8.230 nan 0.000 0.431 433 N N -0.032 118.531 118.700 -0.228 0.000 2.205 433 N HA -0.189 4.552 4.740 0.002 0.000 0.186 433 N C 1.772 177.199 175.510 -0.137 0.000 1.015 433 N CA 1.132 54.083 53.050 -0.165 0.000 0.862 433 N CB -0.333 38.080 38.487 -0.125 0.000 0.986 433 N HN 0.170 nan 8.380 nan 0.000 0.429 434 L N 1.341 122.479 121.223 -0.140 0.000 2.056 434 L HA 0.057 4.398 4.340 0.002 0.000 0.207 434 L C 1.952 178.740 176.870 -0.137 0.000 1.078 434 L CA 1.151 55.916 54.840 -0.125 0.000 0.749 434 L CB -0.533 41.449 42.059 -0.128 0.000 0.901 434 L HN 0.069 nan 8.230 nan 0.000 0.433 435 I N -0.700 119.757 120.570 -0.187 0.000 2.353 435 I HA -0.239 3.932 4.170 0.002 0.000 0.248 435 I C 2.304 178.366 176.117 -0.091 0.000 1.119 435 I CA 0.886 62.072 61.300 -0.192 0.000 1.417 435 I CB -0.437 37.370 38.000 -0.322 0.000 1.078 435 I HN 0.392 nan 8.210 nan 0.000 0.421 436 N N 0.770 119.403 118.700 -0.112 0.000 2.120 436 N HA -0.178 4.563 4.740 0.002 0.000 0.188 436 N C 2.020 177.500 175.510 -0.049 0.000 1.024 436 N CA 1.918 54.920 53.050 -0.081 0.000 0.852 436 N CB 0.092 38.507 38.487 -0.119 0.000 1.003 436 N HN 0.361 nan 8.380 nan 0.000 0.424 437 S N 0.072 115.737 115.700 -0.058 0.000 2.453 437 S HA 0.046 4.517 4.470 0.002 0.000 0.231 437 S C 0.914 175.498 174.600 -0.026 0.000 1.005 437 S CA 0.029 58.205 58.200 -0.041 0.000 0.949 437 S CB -0.011 63.161 63.200 -0.047 0.000 0.774 437 S HN 0.166 nan 8.310 nan 0.000 0.510 438 R N 2.626 123.111 120.500 -0.025 0.000 2.449 438 R HA 0.175 4.516 4.340 0.002 0.000 0.296 438 R C -1.265 175.041 176.300 0.009 0.000 1.047 438 R CA -1.256 54.840 56.100 -0.006 0.000 1.018 438 R CB 0.323 30.628 30.300 0.008 0.000 0.962 438 R HN 0.305 nan 8.270 nan 0.000 0.428 439 P HA -0.183 nan 4.420 nan 0.000 0.215 439 P C -0.074 177.240 177.300 0.023 0.000 1.157 439 P CA 1.514 64.622 63.100 0.014 0.000 0.868 439 P CB 0.264 31.970 31.700 0.009 0.000 0.788 440 N N -1.237 117.475 118.700 0.020 0.000 2.273 440 N HA 0.120 4.861 4.740 0.002 0.000 0.231 440 N C -0.296 175.221 175.510 0.011 0.000 1.134 440 N CA -0.001 53.060 53.050 0.017 0.000 0.856 440 N CB 0.136 38.625 38.487 0.004 0.000 1.068 440 N HN 0.171 nan 8.380 nan 0.000 0.510 441 C N 0.283 119.609 119.300 0.043 0.000 2.561 441 C HA 0.690 5.151 4.460 0.002 0.000 0.319 441 C C 0.357 175.409 174.990 0.103 0.000 1.198 441 C CA -0.854 58.218 59.018 0.091 0.000 1.665 441 C CB 2.119 29.999 27.740 0.234 0.000 2.258 441 C HN 0.052 nan 8.230 nan 0.000 0.493 442 V N 3.022 123.005 119.914 0.116 0.000 3.114 442 V HA 0.592 4.713 4.120 0.002 0.000 0.308 442 V C -1.495 174.732 176.094 0.221 0.000 1.168 442 V CA -0.477 61.896 62.300 0.121 0.000 1.015 442 V CB 2.435 34.310 31.823 0.087 0.000 1.050 442 V HN 0.928 nan 8.190 nan 0.000 0.433 443 N N 2.593 121.424 118.700 0.220 0.000 2.421 443 N HA 0.667 5.408 4.740 0.002 0.000 0.285 443 N C -1.119 174.716 175.510 0.541 0.000 1.027 443 N CA -0.174 53.102 53.050 0.376 0.000 0.918 443 N CB 2.017 40.508 38.487 0.006 0.000 1.152 443 N HN 0.452 nan 8.380 nan 0.000 0.485 444 V N 1.978 122.290 119.914 0.663 0.000 2.876 444 V HA 0.455 4.576 4.120 0.002 0.000 0.312 444 V C -0.587 175.828 176.094 0.535 0.000 1.085 444 V CA -0.869 61.770 62.300 0.565 0.000 0.945 444 V CB 2.434 34.477 31.823 0.367 0.000 1.017 444 V HN 0.431 nan 8.190 nan 0.000 0.428 445 L N 4.312 125.682 121.223 0.245 0.000 2.341 445 L HA 0.807 5.148 4.340 0.002 0.000 0.278 445 L C -0.841 176.144 176.870 0.191 0.000 1.005 445 L CA -0.123 54.735 54.840 0.031 0.000 0.818 445 L CB 1.925 43.608 42.059 -0.627 0.000 1.259 445 L HN 0.454 nan 8.230 nan 0.000 0.418 446 V N 3.882 123.934 119.914 0.230 0.000 2.419 446 V HA 0.537 4.658 4.120 0.002 0.000 0.287 446 V C -0.274 175.945 176.094 0.208 0.000 1.017 446 V CA -0.402 62.061 62.300 0.271 0.000 0.844 446 V CB 1.483 33.561 31.823 0.425 0.000 1.011 446 V HN 0.839 nan 8.190 nan 0.000 0.429 447 T N 2.031 116.670 114.554 0.141 0.000 2.876 447 T HA 0.303 4.654 4.350 0.002 0.000 0.289 447 T C 1.146 175.906 174.700 0.099 0.000 1.014 447 T CA 0.036 62.200 62.100 0.106 0.000 0.986 447 T CB 1.953 70.849 68.868 0.046 0.000 1.021 447 T HN 0.602 nan 8.240 nan 0.000 0.458 448 T N 2.938 117.554 114.554 0.103 0.000 2.849 448 T HA -0.007 4.344 4.350 0.002 0.000 0.270 448 T C 0.935 175.704 174.700 0.115 0.000 1.066 448 T CA 1.181 63.343 62.100 0.104 0.000 1.130 448 T CB -0.321 68.618 68.868 0.117 0.000 0.864 448 T HN 0.746 nan 8.240 nan 0.000 0.481 449 T N 3.186 117.807 114.554 0.111 0.000 2.946 449 T HA 0.067 4.418 4.350 0.002 0.000 0.311 449 T C 0.423 175.184 174.700 0.102 0.000 1.063 449 T CA -0.042 62.126 62.100 0.114 0.000 1.139 449 T CB 0.489 69.391 68.868 0.058 0.000 0.994 449 T HN 0.356 nan 8.240 nan 0.000 0.547 450 Q N 1.248 121.130 119.800 0.135 0.000 2.428 450 Q HA 0.048 4.389 4.340 0.002 0.000 0.276 450 Q C 1.276 177.334 176.000 0.096 0.000 1.059 450 Q CA -0.642 55.252 55.803 0.151 0.000 0.923 450 Q CB 0.420 29.304 28.738 0.242 0.000 1.283 450 Q HN 0.477 nan 8.270 nan 0.000 0.447 451 L N 2.886 124.173 121.223 0.106 0.000 1.971 451 L HA -0.284 4.057 4.340 0.002 0.000 0.215 451 L C 1.843 178.711 176.870 -0.004 0.000 1.072 451 L CA 1.872 56.743 54.840 0.051 0.000 0.758 451 L CB -0.492 41.633 42.059 0.110 0.000 0.889 451 L HN 0.755 nan 8.230 nan 0.000 0.433 452 I N -0.151 120.444 120.570 0.041 0.000 2.127 452 I HA -0.222 3.949 4.170 0.002 0.000 0.241 452 I C -0.002 176.003 176.117 -0.187 0.000 1.075 452 I CA 1.823 63.098 61.300 -0.041 0.000 1.334 452 I CB -2.803 35.275 38.000 0.130 0.000 1.040 452 I HN 0.261 nan 8.210 nan 0.000 0.405 453 P HA -0.060 nan 4.420 nan 0.000 0.217 453 P C 1.678 178.787 177.300 -0.318 0.000 1.150 453 P CA 1.731 64.555 63.100 -0.459 0.000 0.832 453 P CB -0.010 31.444 31.700 -0.410 0.000 0.787 454 A N -0.489 122.225 122.820 -0.178 0.000 1.933 454 A HA -0.166 4.155 4.320 0.002 0.000 0.218 454 A C 2.162 179.656 177.584 -0.149 0.000 1.175 454 A CA 1.419 53.366 52.037 -0.150 0.000 0.628 454 A CB -1.647 17.297 19.000 -0.094 0.000 0.814 454 A HN 0.123 nan 8.150 nan 0.000 0.444 455 L N -0.948 120.195 121.223 -0.133 0.000 2.093 455 L HA -0.157 4.184 4.340 0.002 0.000 0.208 455 L C 3.093 179.919 176.870 -0.072 0.000 1.085 455 L CA 0.933 55.739 54.840 -0.058 0.000 0.755 455 L CB -0.592 41.431 42.059 -0.061 0.000 0.904 455 L HN 0.429 nan 8.230 nan 0.000 0.435 456 A N 0.250 122.954 122.820 -0.193 0.000 1.908 456 A HA -0.227 4.094 4.320 0.002 0.000 0.218 456 A C 2.340 179.788 177.584 -0.227 0.000 1.181 456 A CA 1.735 53.616 52.037 -0.261 0.000 0.627 456 A CB -0.317 18.443 19.000 -0.400 0.000 0.818 456 A HN 0.320 nan 8.150 nan 0.000 0.445 457 K N -0.590 119.670 120.400 -0.234 0.000 1.973 457 K HA -0.061 4.260 4.320 0.002 0.000 0.210 457 K C 1.920 178.503 176.600 -0.029 0.000 1.045 457 K CA 1.391 57.567 56.287 -0.186 0.000 0.937 457 K CB -0.586 31.727 32.500 -0.312 0.000 0.721 457 K HN 0.239 nan 8.250 nan 0.000 0.438 458 V N 2.294 122.182 119.914 -0.043 0.000 2.277 458 V HA -0.309 3.811 4.120 0.002 0.000 0.253 458 V C 2.315 178.455 176.094 0.076 0.000 1.067 458 V CA 1.865 64.200 62.300 0.059 0.000 1.047 458 V CB -0.533 31.361 31.823 0.117 0.000 0.649 458 V HN 0.285 nan 8.190 nan 0.000 0.447 459 L N -1.093 120.124 121.223 -0.009 0.000 2.027 459 L HA -0.160 4.181 4.340 0.002 0.000 0.206 459 L C 2.321 179.142 176.870 -0.082 0.000 1.074 459 L CA 1.485 56.254 54.840 -0.118 0.000 0.745 459 L CB -0.486 41.438 42.059 -0.225 0.000 0.898 459 L HN 0.284 nan 8.230 nan 0.000 0.433 460 L N -1.745 119.438 121.223 -0.066 0.000 2.362 460 L HA -0.189 4.152 4.340 0.002 0.000 0.219 460 L C 1.332 178.349 176.870 0.246 0.000 1.134 460 L CA 0.856 55.711 54.840 0.024 0.000 0.807 460 L CB -0.243 41.781 42.059 -0.058 0.000 0.927 460 L HN 0.252 nan 8.230 nan 0.000 0.447 461 Y N -0.324 120.024 120.300 0.081 0.000 2.571 461 Y HA 0.273 4.824 4.550 0.002 0.000 0.275 461 Y C 1.639 177.574 175.900 0.059 0.000 1.179 461 Y CA 0.082 58.218 58.100 0.060 0.000 1.242 461 Y CB 0.253 38.706 38.460 -0.012 0.000 1.126 461 Y HN 0.181 nan 8.280 nan 0.000 0.524 462 G N 0.326 109.241 108.800 0.192 0.000 2.166 462 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 462 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 462 G C 0.901 175.844 174.900 0.071 0.000 0.986 462 G CA 0.799 45.967 45.100 0.113 0.000 0.683 462 G HN 0.491 nan 8.290 nan 0.000 0.527 463 L N 0.195 121.486 121.223 0.114 0.000 2.509 463 L HA 0.226 4.567 4.340 0.002 0.000 0.222 463 L C 2.896 179.855 176.870 0.149 0.000 1.123 463 L CA 0.769 55.690 54.840 0.135 0.000 0.856 463 L CB -0.357 41.851 42.059 0.248 0.000 0.985 463 L HN 0.289 nan 8.230 nan 0.000 0.456 464 G N -0.430 108.397 108.800 0.045 0.000 2.469 464 G HA2 -0.333 3.628 3.960 0.002 0.000 0.219 464 G HA3 -0.333 3.628 3.960 0.002 0.000 0.219 464 G C 1.761 176.653 174.900 -0.013 0.000 1.150 464 G CA 1.168 46.221 45.100 -0.079 0.000 0.763 464 G HN 0.351 nan 8.290 nan 0.000 0.561 465 S N -0.227 115.449 115.700 -0.039 0.000 2.474 465 S HA -0.060 4.411 4.470 0.002 0.000 0.235 465 S C 2.277 176.847 174.600 -0.051 0.000 0.997 465 S CA 1.713 59.889 58.200 -0.040 0.000 0.949 465 S CB -0.173 62.996 63.200 -0.050 0.000 0.766 465 S HN 0.605 nan 8.310 nan 0.000 0.517 466 V N -2.578 117.281 119.914 -0.092 0.000 3.644 466 V HA 0.508 4.629 4.120 0.002 0.000 0.267 466 V C 0.047 175.926 176.094 -0.358 0.000 1.277 466 V CA -0.149 61.992 62.300 -0.266 0.000 1.096 466 V CB -0.535 31.018 31.823 -0.450 0.000 0.828 466 V HN 0.332 nan 8.190 nan 0.000 0.446 467 F N 3.817 123.803 119.950 0.061 0.000 2.382 467 F HA 0.626 5.154 4.527 0.001 0.000 0.361 467 F C -2.410 173.493 175.800 0.171 0.000 1.109 467 F CA -2.597 55.467 58.000 0.105 0.000 1.031 467 F CB 2.118 41.177 39.000 0.099 0.000 1.234 467 F HN -0.013 nan 8.300 nan 0.000 0.445 468 P HA 0.069 nan 4.420 nan 0.000 0.271 468 P C 1.161 178.537 177.300 0.126 0.000 1.226 468 P CA 0.110 63.352 63.100 0.236 0.000 0.765 468 P CB 1.545 33.357 31.700 0.187 0.000 0.835 469 I N 2.632 123.156 120.570 -0.076 0.000 2.367 469 I HA -0.317 3.854 4.170 0.002 0.000 0.256 469 I C 1.009 176.950 176.117 -0.294 0.000 1.132 469 I CA 1.757 62.787 61.300 -0.450 0.000 1.397 469 I CB 0.087 37.642 38.000 -0.741 0.000 1.074 469 I HN 0.344 nan 8.210 nan 0.000 0.435 470 E N 0.192 120.355 120.200 -0.063 0.000 2.476 470 E HA -0.025 4.326 4.350 0.002 0.000 0.191 470 E C 0.499 177.225 176.600 0.210 0.000 1.064 470 E CA 0.165 56.625 56.400 0.100 0.000 0.866 470 E CB -0.104 29.724 29.700 0.213 0.000 0.952 470 E HN 0.425 nan 8.360 nan 0.000 0.492 471 N N 0.087 118.868 118.700 0.136 0.000 2.282 471 N HA 0.245 4.986 4.740 0.002 0.000 0.240 471 N C -0.876 174.780 175.510 0.243 0.000 1.182 471 N CA -0.029 53.226 53.050 0.342 0.000 0.874 471 N CB 0.719 39.463 38.487 0.428 0.000 1.126 471 N HN 0.086 nan 8.380 nan 0.000 0.516 472 I N 0.782 121.291 120.570 -0.103 0.000 2.418 472 I HA 0.313 4.484 4.170 0.002 0.000 0.287 472 I C -1.160 174.790 176.117 -0.277 0.000 1.008 472 I CA -0.834 60.373 61.300 -0.156 0.000 1.104 472 I CB 1.087 38.913 38.000 -0.291 0.000 1.264 472 I HN -0.089 nan 8.210 nan 0.000 0.438 473 Y N 3.493 123.781 120.300 -0.019 0.000 2.376 473 Y HA 0.343 4.894 4.550 0.002 0.000 0.340 473 Y C 0.388 176.312 175.900 0.040 0.000 0.965 473 Y CA -0.905 57.226 58.100 0.052 0.000 1.078 473 Y CB 2.181 40.730 38.460 0.148 0.000 1.193 473 Y HN 0.416 nan 8.280 nan 0.000 0.452 474 S N 2.318 118.116 115.700 0.163 0.000 2.434 474 S HA 0.591 5.062 4.470 0.002 0.000 0.318 474 S C 0.416 175.098 174.600 0.136 0.000 1.062 474 S CA -0.399 57.875 58.200 0.123 0.000 1.116 474 S CB -0.021 63.235 63.200 0.093 0.000 0.977 474 S HN 0.792 nan 8.310 nan 0.000 0.480 475 A N 4.435 127.326 122.820 0.119 0.000 2.412 475 A HA 0.235 4.556 4.320 0.002 0.000 0.253 475 A C 1.595 179.216 177.584 0.062 0.000 1.334 475 A CA -0.033 52.050 52.037 0.076 0.000 0.929 475 A CB -0.776 18.236 19.000 0.021 0.000 0.983 475 A HN 0.796 nan 8.150 nan 0.000 0.508 476 T N 0.298 114.902 114.554 0.084 0.000 2.684 476 T HA -0.167 4.184 4.350 0.002 0.000 0.267 476 T C 1.899 176.640 174.700 0.068 0.000 1.036 476 T CA 1.886 64.036 62.100 0.085 0.000 1.148 476 T CB -0.018 68.915 68.868 0.108 0.000 0.863 476 T HN 0.595 nan 8.240 nan 0.000 0.436 477 K N 0.696 121.136 120.400 0.068 0.000 2.102 477 K HA 0.037 4.358 4.320 0.002 0.000 0.208 477 K C 2.835 179.457 176.600 0.036 0.000 1.027 477 K CA 1.402 57.722 56.287 0.054 0.000 0.958 477 K CB -0.824 31.712 32.500 0.062 0.000 0.819 477 K HN 0.385 nan 8.250 nan 0.000 0.453 478 T N -0.354 114.223 114.554 0.038 0.000 2.822 478 T HA -0.001 4.350 4.350 0.002 0.000 0.270 478 T C 1.132 175.827 174.700 -0.009 0.000 1.064 478 T CA 0.780 62.892 62.100 0.021 0.000 1.131 478 T CB -0.550 68.338 68.868 0.033 0.000 0.858 478 T HN 0.528 nan 8.240 nan 0.000 0.483 479 G N 0.671 109.460 108.800 -0.018 0.000 2.663 479 G HA2 -0.126 3.835 3.960 0.002 0.000 0.686 479 G HA3 -0.126 3.835 3.960 0.002 0.000 0.686 479 G C 0.130 174.942 174.900 -0.147 0.000 1.246 479 G CA -0.182 44.880 45.100 -0.065 0.000 0.795 479 G HN 0.208 nan 8.290 nan 0.000 0.627 480 K N -0.134 120.117 120.400 -0.249 0.000 2.097 480 K HA -0.078 4.242 4.320 0.002 0.000 0.206 480 K C 2.301 178.354 176.600 -0.912 0.000 1.049 480 K CA 1.649 57.605 56.287 -0.553 0.000 0.933 480 K CB -0.032 32.108 32.500 -0.601 0.000 0.717 480 K HN 0.627 nan 8.250 nan 0.000 0.442 481 E N 0.512 120.358 120.200 -0.590 0.000 2.110 481 E HA -0.172 4.179 4.350 0.002 0.000 0.193 481 E C 1.728 178.163 176.600 -0.274 0.000 0.988 481 E CA 1.196 57.328 56.400 -0.448 0.000 0.804 481 E CB 0.144 29.745 29.700 -0.164 0.000 0.745 481 E HN 0.137 nan 8.360 nan 0.000 0.458 482 S N 0.028 115.620 115.700 -0.180 0.000 2.359 482 S HA -0.198 4.273 4.470 0.002 0.000 0.224 482 S C 2.126 176.689 174.600 -0.060 0.000 1.035 482 S CA 1.321 59.474 58.200 -0.079 0.000 1.018 482 S CB -0.400 62.779 63.200 -0.035 0.000 0.876 482 S HN 0.475 nan 8.310 nan 0.000 0.448 483 C N 0.899 120.150 119.300 -0.081 0.000 2.440 483 C HA 0.037 4.498 4.460 0.002 0.000 0.278 483 C C 2.243 177.243 174.990 0.016 0.000 1.295 483 C CA 0.159 59.162 59.018 -0.024 0.000 1.738 483 C CB -1.701 26.052 27.740 0.023 0.000 1.987 483 C HN 0.589 nan 8.230 nan 0.000 0.492 484 F N 1.480 121.313 119.950 -0.195 0.000 2.171 484 F HA -0.161 4.367 4.527 0.001 0.000 0.300 484 F C 2.644 178.267 175.800 -0.296 0.000 1.090 484 F CA 0.833 58.681 58.000 -0.253 0.000 1.293 484 F CB -0.421 38.407 39.000 -0.285 0.000 1.013 484 F HN 0.409 nan 8.300 nan 0.000 0.486 485 E N 0.855 121.015 120.200 -0.068 0.000 2.012 485 E HA -0.218 4.133 4.350 0.002 0.000 0.197 485 E C 2.103 178.672 176.600 -0.052 0.000 1.007 485 E CA 0.992 57.339 56.400 -0.089 0.000 0.816 485 E CB -0.634 29.044 29.700 -0.036 0.000 0.762 485 E HN 0.453 nan 8.360 nan 0.000 0.451 486 R N 0.481 120.970 120.500 -0.017 0.000 2.134 486 R HA -0.186 4.155 4.340 0.002 0.000 0.248 486 R C 2.551 178.867 176.300 0.026 0.000 1.143 486 R CA 1.647 57.761 56.100 0.023 0.000 0.957 486 R CB -0.609 29.744 30.300 0.089 0.000 0.867 486 R HN 0.256 nan 8.270 nan 0.000 0.441 487 I N 0.208 120.755 120.570 -0.039 0.000 2.315 487 I HA -0.272 3.899 4.170 0.002 0.000 0.248 487 I C 2.418 178.689 176.117 0.256 0.000 1.117 487 I CA 1.279 62.655 61.300 0.127 0.000 1.404 487 I CB -0.168 37.835 38.000 0.005 0.000 1.071 487 I HN 0.213 nan 8.210 nan 0.000 0.419 488 M N -0.272 119.273 119.600 -0.092 0.000 2.200 488 M HA -0.170 4.311 4.480 0.002 0.000 0.265 488 M C 2.307 178.618 176.300 0.017 0.000 1.066 488 M CA 1.597 56.720 55.300 -0.294 0.000 1.127 488 M CB -0.273 32.005 32.600 -0.535 0.000 1.379 488 M HN 0.214 nan 8.290 nan 0.000 0.420 489 Q N -0.112 119.696 119.800 0.014 0.000 2.079 489 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 489 Q C 2.070 178.093 176.000 0.038 0.000 0.974 489 Q CA 1.251 57.072 55.803 0.030 0.000 0.840 489 Q CB -0.355 28.393 28.738 0.016 0.000 0.898 489 Q HN 0.469 nan 8.270 nan 0.000 0.430 490 R N 0.121 120.642 120.500 0.036 0.000 2.115 490 R HA -0.109 4.232 4.340 0.002 0.000 0.230 490 R C 0.849 176.986 176.300 -0.272 0.000 1.111 490 R CA 1.239 57.260 56.100 -0.132 0.000 0.976 490 R CB 0.114 30.299 30.300 -0.191 0.000 0.870 490 R HN 0.211 nan 8.270 nan 0.000 0.445 491 F N -0.648 119.401 119.950 0.165 0.000 2.682 491 F HA 0.376 4.904 4.527 0.002 0.000 0.308 491 F C 1.311 177.221 175.800 0.183 0.000 1.093 491 F CA 0.409 58.517 58.000 0.180 0.000 1.244 491 F CB 1.217 40.348 39.000 0.218 0.000 1.052 491 F HN 0.324 nan 8.300 nan 0.000 0.573 492 G N 1.320 110.299 108.800 0.298 0.000 2.545 492 G HA2 -0.303 3.658 3.960 0.002 0.000 0.240 492 G HA3 -0.303 3.658 3.960 0.002 0.000 0.240 492 G C 0.656 175.700 174.900 0.239 0.000 1.172 492 G CA 0.172 45.397 45.100 0.209 0.000 0.949 492 G HN 0.299 nan 8.290 nan 0.000 0.574 493 R N -0.029 120.590 120.500 0.198 0.000 2.504 493 R HA 0.254 4.595 4.340 0.002 0.000 0.341 493 R C 1.831 178.216 176.300 0.143 0.000 0.905 493 R CA 0.657 56.871 56.100 0.189 0.000 1.133 493 R CB -0.056 30.309 30.300 0.109 0.000 1.704 493 R HN 0.444 nan 8.270 nan 0.000 0.503 494 K N 0.544 121.012 120.400 0.113 0.000 2.288 494 K HA 0.151 4.472 4.320 0.002 0.000 0.201 494 K C 0.250 176.853 176.600 0.006 0.000 1.048 494 K CA 0.831 57.151 56.287 0.054 0.000 0.956 494 K CB 0.249 32.778 32.500 0.047 0.000 0.746 494 K HN 0.167 nan 8.250 nan 0.000 0.461 495 A N 0.869 123.681 122.820 -0.014 0.000 2.279 495 A HA 0.464 4.785 4.320 0.002 0.000 0.303 495 A C -0.654 176.742 177.584 -0.312 0.000 1.108 495 A CA -0.621 51.272 52.037 -0.240 0.000 0.830 495 A CB 1.333 20.056 19.000 -0.461 0.000 1.106 495 A HN 0.007 nan 8.150 nan 0.000 0.493 496 V N 1.634 121.298 119.914 -0.416 0.000 2.394 496 V HA 0.253 4.374 4.120 0.002 0.000 0.282 496 V C -1.225 174.532 176.094 -0.561 0.000 1.031 496 V CA -0.145 61.968 62.300 -0.311 0.000 0.881 496 V CB 0.474 32.149 31.823 -0.247 0.000 0.982 496 V HN 0.677 nan 8.190 nan 0.000 0.451 497 Y N 3.663 123.825 120.300 -0.230 0.000 2.434 497 Y HA 0.454 5.005 4.550 0.002 0.000 0.341 497 Y C 0.219 175.944 175.900 -0.292 0.000 0.965 497 Y CA -0.780 57.143 58.100 -0.294 0.000 1.205 497 Y CB 1.237 39.556 38.460 -0.236 0.000 1.121 497 Y HN 0.375 nan 8.280 nan 0.000 0.507 498 V N 5.255 124.961 119.914 -0.347 0.000 2.385 498 V HA 0.245 4.366 4.120 0.002 0.000 0.269 498 V C 0.064 176.039 176.094 -0.199 0.000 1.043 498 V CA -0.849 61.295 62.300 -0.261 0.000 0.906 498 V CB 0.746 32.309 31.823 -0.432 0.000 0.995 498 V HN 0.453 nan 8.190 nan 0.000 0.467 499 V N 7.047 126.924 119.914 -0.062 0.000 2.465 499 V HA 0.478 4.599 4.120 0.002 0.000 0.279 499 V C 0.007 176.074 176.094 -0.045 0.000 1.045 499 V CA -0.260 62.024 62.300 -0.028 0.000 0.938 499 V CB 1.491 33.398 31.823 0.140 0.000 0.986 499 V HN 0.675 nan 8.190 nan 0.000 0.467 500 I N 3.942 124.409 120.570 -0.172 0.000 2.466 500 I HA 0.853 5.024 4.170 0.002 0.000 0.289 500 I C 0.403 176.513 176.117 -0.011 0.000 1.026 500 I CA -0.153 60.964 61.300 -0.304 0.000 1.078 500 I CB 1.985 39.554 38.000 -0.719 0.000 1.249 500 I HN 0.809 nan 8.210 nan 0.000 0.429 501 G N 4.019 112.822 108.800 0.006 0.000 2.356 501 G HA2 0.180 4.141 3.960 0.002 0.000 0.294 501 G HA3 0.180 4.141 3.960 0.002 0.000 0.294 501 G C -0.658 174.434 174.900 0.319 0.000 1.423 501 G CA -0.355 44.912 45.100 0.277 0.000 0.806 501 G HN 0.604 nan 8.290 nan 0.000 0.527 502 D N -0.752 119.849 120.400 0.335 0.000 2.392 502 D HA 0.185 4.826 4.640 0.002 0.000 0.206 502 D C 1.137 177.614 176.300 0.295 0.000 1.046 502 D CA 0.671 54.857 54.000 0.310 0.000 0.865 502 D CB 0.558 41.532 40.800 0.290 0.000 0.969 502 D HN 0.690 nan 8.370 nan 0.000 0.509 503 G N 0.589 109.563 108.800 0.290 0.000 2.502 503 G HA2 0.372 4.333 3.960 0.002 0.000 0.305 503 G HA3 0.372 4.333 3.960 0.002 0.000 0.305 503 G C 1.044 176.048 174.900 0.173 0.000 1.190 503 G CA -0.435 44.792 45.100 0.212 0.000 0.933 503 G HN -0.030 nan 8.290 nan 0.000 0.503 504 V N -0.089 119.882 119.914 0.096 0.000 2.488 504 V HA -0.082 4.039 4.120 0.002 0.000 0.246 504 V C 2.541 178.621 176.094 -0.025 0.000 1.046 504 V CA 1.810 64.123 62.300 0.022 0.000 1.053 504 V CB -0.542 31.294 31.823 0.022 0.000 0.679 504 V HN 0.863 nan 8.190 nan 0.000 0.458 505 E N 0.458 120.663 120.200 0.009 0.000 2.070 505 E HA -0.297 4.054 4.350 0.002 0.000 0.197 505 E C 2.201 178.782 176.600 -0.032 0.000 1.004 505 E CA 1.959 58.345 56.400 -0.023 0.000 0.805 505 E CB 0.007 29.698 29.700 -0.015 0.000 0.744 505 E HN 0.734 nan 8.360 nan 0.000 0.451 506 E N 0.482 120.720 120.200 0.063 0.000 2.077 506 E HA -0.227 4.124 4.350 0.002 0.000 0.193 506 E C 1.980 178.535 176.600 -0.075 0.000 0.989 506 E CA 1.421 57.954 56.400 0.221 0.000 0.800 506 E CB -0.134 29.822 29.700 0.426 0.000 0.746 506 E HN 0.304 nan 8.360 nan 0.000 0.452 507 E N 0.967 120.844 120.200 -0.539 0.000 2.051 507 E HA -0.258 4.093 4.350 0.002 0.000 0.192 507 E C 2.087 178.378 176.600 -0.514 0.000 0.991 507 E CA 1.370 57.029 56.400 -1.235 0.000 0.799 507 E CB 0.051 29.195 29.700 -0.926 0.000 0.748 507 E HN 0.280 nan 8.360 nan 0.000 0.449 508 Q N -0.429 119.229 119.800 -0.236 0.000 2.123 508 Q HA -0.048 4.293 4.340 0.002 0.000 0.199 508 Q C 2.261 178.249 176.000 -0.019 0.000 0.966 508 Q CA 1.038 56.779 55.803 -0.102 0.000 0.845 508 Q CB -0.129 28.570 28.738 -0.065 0.000 0.907 508 Q HN 0.437 nan 8.270 nan 0.000 0.439 509 G N 1.051 109.855 108.800 0.005 0.000 2.440 509 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 509 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 509 G C 1.510 176.572 174.900 0.270 0.000 1.154 509 G CA 0.938 46.098 45.100 0.100 0.000 0.767 509 G HN 0.419 nan 8.290 nan 0.000 0.552 510 A N 0.883 123.845 122.820 0.237 0.000 1.902 510 A HA -0.017 4.304 4.320 0.002 0.000 0.217 510 A C 2.319 179.983 177.584 0.134 0.000 1.181 510 A CA 1.982 54.122 52.037 0.171 0.000 0.623 510 A CB -0.350 18.725 19.000 0.125 0.000 0.818 510 A HN 0.400 nan 8.150 nan 0.000 0.443 511 K N -0.051 120.385 120.400 0.060 0.000 2.057 511 K HA -0.156 4.165 4.320 0.002 0.000 0.207 511 K C 2.031 178.671 176.600 0.066 0.000 1.049 511 K CA 1.620 57.935 56.287 0.048 0.000 0.931 511 K CB -0.197 32.303 32.500 -0.001 0.000 0.714 511 K HN 0.438 nan 8.250 nan 0.000 0.440 512 K N 0.454 120.914 120.400 0.100 0.000 2.001 512 K HA -0.174 4.147 4.320 0.002 0.000 0.214 512 K C 1.561 178.140 176.600 -0.036 0.000 1.050 512 K CA 1.753 58.066 56.287 0.044 0.000 0.934 512 K CB -0.278 32.293 32.500 0.119 0.000 0.718 512 K HN 0.271 nan 8.250 nan 0.000 0.443 513 H N 0.356 119.442 119.070 0.027 0.000 2.592 513 H HA 0.194 4.751 4.556 0.002 0.000 0.291 513 H C -0.653 174.685 175.328 0.016 0.000 1.052 513 H CA -0.117 55.940 56.048 0.015 0.000 1.175 513 H CB -0.885 28.882 29.762 0.008 0.000 1.378 513 H HN 0.262 nan 8.280 nan 0.000 0.576 514 N N 0.873 119.636 118.700 0.106 0.000 2.705 514 N HA -0.199 4.542 4.740 0.002 0.000 0.255 514 N C -0.833 174.732 175.510 0.093 0.000 1.008 514 N CA -0.010 53.086 53.050 0.078 0.000 0.742 514 N CB -0.668 37.846 38.487 0.046 0.000 0.906 514 N HN 0.419 nan 8.380 nan 0.000 0.541 515 M N 1.246 120.913 119.600 0.111 0.000 2.157 515 M HA 0.296 4.777 4.480 0.002 0.000 0.354 515 M C -2.040 174.335 176.300 0.125 0.000 1.170 515 M CA -1.675 53.685 55.300 0.099 0.000 1.060 515 M CB 1.033 33.670 32.600 0.062 0.000 1.615 515 M HN -0.110 nan 8.290 nan 0.000 0.460 516 P HA -0.032 nan 4.420 nan 0.000 0.260 516 P C -1.271 176.187 177.300 0.262 0.000 1.185 516 P CA 0.415 63.609 63.100 0.157 0.000 0.763 516 P CB 0.129 31.902 31.700 0.123 0.000 0.776 517 F N 4.368 124.384 119.950 0.110 0.000 2.480 517 F HA 0.573 5.101 4.527 0.002 0.000 0.329 517 F C -1.314 174.583 175.800 0.162 0.000 1.091 517 F CA -0.726 57.357 58.000 0.139 0.000 0.972 517 F CB 1.210 40.260 39.000 0.084 0.000 1.150 517 F HN 0.226 nan 8.300 nan 0.000 0.467 518 W N 6.518 127.294 121.300 -0.873 0.000 2.475 518 W HA 0.487 5.148 4.660 0.002 0.000 0.320 518 W C -0.455 175.466 176.519 -0.996 0.000 1.022 518 W CA -0.865 56.096 57.345 -0.641 0.000 1.240 518 W CB 1.250 30.490 29.460 -0.366 0.000 1.328 518 W HN 0.383 nan 8.180 nan 0.000 0.439 519 R N 3.987 124.230 120.500 -0.428 0.000 2.196 519 R HA 0.371 4.712 4.340 0.002 0.000 0.340 519 R C -0.865 175.456 176.300 0.036 0.000 1.043 519 R CA -0.519 55.499 56.100 -0.135 0.000 0.883 519 R CB 0.217 30.619 30.300 0.170 0.000 1.078 519 R HN 0.380 nan 8.270 nan 0.000 0.462 520 I N 4.306 124.932 120.570 0.093 0.000 2.282 520 I HA 0.043 4.214 4.170 0.002 0.000 0.290 520 I C 0.965 177.227 176.117 0.242 0.000 1.090 520 I CA 0.339 61.744 61.300 0.175 0.000 1.231 520 I CB 1.547 39.668 38.000 0.202 0.000 1.434 520 I HN 0.627 nan 8.210 nan 0.000 0.487 521 S N 2.903 118.736 115.700 0.221 0.000 2.524 521 S HA 0.215 4.686 4.470 0.002 0.000 0.215 521 S C 0.567 175.350 174.600 0.305 0.000 0.986 521 S CA -0.171 58.175 58.200 0.242 0.000 0.911 521 S CB -0.323 62.982 63.200 0.175 0.000 0.805 521 S HN 0.661 nan 8.310 nan 0.000 0.501 522 C N -1.407 118.097 119.300 0.341 0.000 3.320 522 C HA 0.603 5.064 4.460 0.002 0.000 0.335 522 C C 1.105 176.340 174.990 0.408 0.000 1.430 522 C CA -0.754 58.550 59.018 0.477 0.000 1.271 522 C CB 0.341 28.279 27.740 0.329 0.000 1.609 522 C HN 0.257 nan 8.230 nan 0.000 0.457 523 H N 1.007 120.311 119.070 0.390 0.000 2.352 523 H HA -0.072 4.485 4.556 0.001 0.000 0.299 523 H C 2.120 177.403 175.328 -0.076 0.000 1.097 523 H CA 3.169 59.180 56.048 -0.061 0.000 1.311 523 H CB -0.423 29.409 29.762 0.116 0.000 1.377 523 H HN 0.916 nan 8.280 nan 0.000 0.504 524 A N 0.703 123.640 122.820 0.195 0.000 1.948 524 A HA -0.191 4.130 4.320 0.002 0.000 0.220 524 A C 2.152 179.767 177.584 0.051 0.000 1.177 524 A CA 1.946 54.020 52.037 0.062 0.000 0.636 524 A CB -0.325 18.712 19.000 0.062 0.000 0.815 524 A HN 0.454 nan 8.150 nan 0.000 0.449 525 D N -0.325 120.129 120.400 0.091 0.000 2.144 525 D HA -0.093 4.548 4.640 0.002 0.000 0.200 525 D C 1.902 178.249 176.300 0.079 0.000 0.978 525 D CA 0.646 54.706 54.000 0.099 0.000 0.833 525 D CB -0.373 40.505 40.800 0.130 0.000 0.961 525 D HN 0.440 nan 8.370 nan 0.000 0.470 526 L N 1.038 122.258 121.223 -0.006 0.000 2.017 526 L HA -0.177 4.164 4.340 0.002 0.000 0.208 526 L C 2.182 179.023 176.870 -0.049 0.000 1.073 526 L CA 1.409 56.200 54.840 -0.083 0.000 0.745 526 L CB -0.011 41.810 42.059 -0.396 0.000 0.894 526 L HN -0.070 nan 8.230 nan 0.000 0.432 527 E N 0.048 120.212 120.200 -0.059 0.000 2.077 527 E HA -0.207 4.144 4.350 0.002 0.000 0.193 527 E C 2.115 178.700 176.600 -0.026 0.000 0.989 527 E CA 1.314 57.648 56.400 -0.109 0.000 0.800 527 E CB -0.217 29.382 29.700 -0.169 0.000 0.746 527 E HN 0.592 nan 8.360 nan 0.000 0.452 528 A N 1.344 124.180 122.820 0.028 0.000 1.873 528 A HA -0.145 4.176 4.320 0.002 0.000 0.215 528 A C 2.279 179.965 177.584 0.170 0.000 1.186 528 A CA 1.334 53.428 52.037 0.095 0.000 0.616 528 A CB -0.665 18.408 19.000 0.122 0.000 0.823 528 A HN 0.259 nan 8.150 nan 0.000 0.442 529 L N -0.160 121.154 121.223 0.153 0.000 2.012 529 L HA -0.171 4.170 4.340 0.002 0.000 0.210 529 L C 2.398 179.204 176.870 -0.107 0.000 1.073 529 L CA 2.456 57.275 54.840 -0.034 0.000 0.748 529 L CB -0.592 41.431 42.059 -0.060 0.000 0.891 529 L HN 0.378 nan 8.230 nan 0.000 0.431 530 R N -1.164 119.311 120.500 -0.041 0.000 2.120 530 R HA -0.224 4.117 4.340 0.002 0.000 0.234 530 R C 2.438 178.715 176.300 -0.037 0.000 1.123 530 R CA 1.717 57.786 56.100 -0.053 0.000 0.975 530 R CB -0.757 29.514 30.300 -0.049 0.000 0.866 530 R HN 0.706 nan 8.270 nan 0.000 0.446 531 H N -0.076 118.949 119.070 -0.075 0.000 2.428 531 H HA 0.022 4.579 4.556 0.002 0.000 0.296 531 H C 1.522 176.824 175.328 -0.042 0.000 1.062 531 H CA 1.352 57.363 56.048 -0.061 0.000 1.350 531 H CB 0.234 29.960 29.762 -0.059 0.000 1.403 531 H HN 0.259 nan 8.280 nan 0.000 0.533 532 A N 1.475 124.311 122.820 0.026 0.000 1.902 532 A HA -0.082 4.239 4.320 0.002 0.000 0.217 532 A C 2.781 180.340 177.584 -0.042 0.000 1.181 532 A CA 1.126 53.192 52.037 0.048 0.000 0.623 532 A CB -0.838 18.246 19.000 0.140 0.000 0.818 532 A HN 0.419 nan 8.150 nan 0.000 0.443 533 L N -0.639 120.505 121.223 -0.133 0.000 2.083 533 L HA -0.173 4.168 4.340 0.002 0.000 0.209 533 L C 2.656 179.449 176.870 -0.129 0.000 1.083 533 L CA 1.114 55.865 54.840 -0.148 0.000 0.752 533 L CB -0.599 41.337 42.059 -0.206 0.000 0.899 533 L HN 0.367 nan 8.230 nan 0.000 0.433 534 E N 0.567 120.667 120.200 -0.166 0.000 2.038 534 E HA -0.197 4.154 4.350 0.002 0.000 0.195 534 E C 2.206 178.708 176.600 -0.164 0.000 1.000 534 E CA 1.366 57.658 56.400 -0.180 0.000 0.803 534 E CB -0.243 29.303 29.700 -0.258 0.000 0.750 534 E HN 0.508 nan 8.360 nan 0.000 0.448 535 L N -0.127 120.971 121.223 -0.208 0.000 2.552 535 L HA 0.026 4.367 4.340 0.002 0.000 0.227 535 L C 0.453 177.312 176.870 -0.018 0.000 1.146 535 L CA 0.413 55.184 54.840 -0.115 0.000 0.858 535 L CB -0.408 41.578 42.059 -0.121 0.000 0.969 535 L HN 0.146 nan 8.230 nan 0.000 0.451 536 E N -2.301 117.893 120.200 -0.012 0.000 3.763 536 E HA -0.334 4.017 4.350 0.002 0.000 0.319 536 E C 0.848 177.495 176.600 0.079 0.000 0.804 536 E CA 0.677 57.089 56.400 0.019 0.000 1.196 536 E CB -1.733 27.970 29.700 0.006 0.000 1.607 536 E HN 0.608 nan 8.360 nan 0.000 0.431 537 Y N 0.431 120.723 120.300 -0.013 0.000 2.483 537 Y HA 0.101 4.652 4.550 0.002 0.000 0.291 537 Y C 0.670 176.606 175.900 0.059 0.000 1.143 537 Y CA 1.248 59.374 58.100 0.044 0.000 1.289 537 Y CB 0.286 38.798 38.460 0.086 0.000 0.983 537 Y HN 0.209 nan 8.280 nan 0.000 0.556 538 L N 0.000 121.276 121.223 0.089 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 538 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502