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 1oqx_1_B DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLS 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 236 G C 0.000 174.891 174.900 -0.015 0.000 0.946 236 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 237 G N 0.492 109.280 108.800 -0.020 0.000 3.101 237 G HA2 0.457 4.418 3.960 0.001 0.000 0.672 237 G HA3 0.457 4.418 3.960 0.001 0.000 0.672 237 G C -2.990 171.883 174.900 -0.045 0.000 1.331 237 G CA -0.082 44.996 45.100 -0.037 0.000 0.925 237 G HN 0.678 nan 8.290 nan 0.000 0.596 238 P HA 0.341 nan 4.420 nan 0.000 0.267 238 P C 0.089 177.323 177.300 -0.109 0.000 1.201 238 P CA 0.234 63.295 63.100 -0.065 0.000 0.775 238 P CB 0.924 32.578 31.700 -0.077 0.000 0.854 239 S N 0.304 115.918 115.700 -0.142 0.000 2.578 239 S HA 0.560 5.031 4.470 0.001 0.000 0.301 239 S C -0.287 174.021 174.600 -0.486 0.000 1.091 239 S CA -0.669 57.354 58.200 -0.295 0.000 1.032 239 S CB 1.418 64.458 63.200 -0.267 0.000 1.064 239 S HN 0.203 nan 8.310 nan 0.000 0.508 240 V N 2.625 122.134 119.914 -0.674 0.000 2.680 240 V HA 0.649 4.770 4.120 0.001 0.000 0.309 240 V C -1.543 173.972 176.094 -0.965 0.000 1.052 240 V CA -0.612 61.306 62.300 -0.638 0.000 0.908 240 V CB 1.301 32.932 31.823 -0.320 0.000 1.001 240 V HN 0.774 nan 8.190 nan 0.000 0.431 241 F N 3.542 123.387 119.950 -0.175 0.000 2.557 241 F HA 0.542 5.070 4.527 0.001 0.000 0.316 241 F C -0.340 175.068 175.800 -0.655 0.000 1.141 241 F CA -0.755 57.013 58.000 -0.387 0.000 0.922 241 F CB 1.726 40.477 39.000 -0.415 0.000 1.194 241 F HN 0.204 nan 8.300 nan 0.000 0.443 242 L N 4.367 125.377 121.223 -0.355 0.000 2.272 242 L HA 0.515 4.856 4.340 0.001 0.000 0.289 242 L C -1.345 175.314 176.870 -0.351 0.000 1.032 242 L CA -0.541 54.128 54.840 -0.285 0.000 0.810 242 L CB 0.711 42.750 42.059 -0.033 0.000 1.205 242 L HN 0.409 nan 8.230 nan 0.000 0.422 243 F N 5.606 125.634 119.950 0.130 0.000 2.427 243 F HA 0.500 5.027 4.527 0.001 0.000 0.346 243 F C -1.743 174.043 175.800 -0.024 0.000 1.120 243 F CA -2.858 55.174 58.000 0.053 0.000 1.033 243 F CB 0.762 39.774 39.000 0.021 0.000 1.126 243 F HN 0.332 nan 8.300 nan 0.000 0.462 244 P HA 0.171 nan 4.420 nan 0.000 0.273 244 P C -2.630 174.457 177.300 -0.355 0.000 1.250 244 P CA -1.196 61.792 63.100 -0.186 0.000 0.793 244 P CB 0.073 31.724 31.700 -0.081 0.000 1.011 245 P HA 0.173 nan 4.420 nan 0.000 0.274 245 P C -0.277 176.750 177.300 -0.456 0.000 1.256 245 P CA -0.154 62.585 63.100 -0.602 0.000 0.795 245 P CB 0.376 31.571 31.700 -0.842 0.000 1.038 246 K N 1.680 121.880 120.400 -0.333 0.000 2.298 246 K HA 0.167 4.487 4.320 0.001 0.000 0.280 246 K C -1.689 174.764 176.600 -0.245 0.000 1.032 246 K CA -1.818 54.326 56.287 -0.239 0.000 0.958 246 K CB -0.186 32.209 32.500 -0.175 0.000 0.978 246 K HN 0.216 nan 8.250 nan 0.000 0.472 247 P HA -0.228 nan 4.420 nan 0.000 0.216 247 P C 1.080 178.291 177.300 -0.149 0.000 1.157 247 P CA 1.637 64.638 63.100 -0.165 0.000 0.880 247 P CB 0.271 31.895 31.700 -0.126 0.000 0.791 248 K N -0.836 119.496 120.400 -0.112 0.000 2.280 248 K HA -0.151 4.170 4.320 0.001 0.000 0.202 248 K C 1.397 177.954 176.600 -0.072 0.000 1.047 248 K CA 1.350 57.595 56.287 -0.071 0.000 0.942 248 K CB -0.299 32.176 32.500 -0.041 0.000 0.739 248 K HN 0.021 nan 8.250 nan 0.000 0.457 249 D N -0.417 119.904 120.400 -0.132 0.000 2.162 249 D HA -0.101 4.540 4.640 0.001 0.000 0.203 249 D C 1.853 178.034 176.300 -0.198 0.000 0.967 249 D CA 1.678 55.581 54.000 -0.161 0.000 0.840 249 D CB -0.115 40.544 40.800 -0.235 0.000 0.972 249 D HN 0.414 nan 8.370 nan 0.000 0.482 250 T N -1.318 113.104 114.554 -0.220 0.000 2.951 250 T HA 0.009 4.360 4.350 0.001 0.000 0.268 250 T C 2.212 176.953 174.700 0.068 0.000 1.073 250 T CA 0.508 62.511 62.100 -0.163 0.000 1.134 250 T CB -0.271 68.483 68.868 -0.190 0.000 0.884 250 T HN 0.083 nan 8.240 nan 0.000 0.479 251 L N -1.069 120.156 121.223 0.002 0.000 2.202 251 L HA 0.394 4.735 4.340 0.001 0.000 0.205 251 L C 0.901 177.889 176.870 0.197 0.000 1.083 251 L CA 0.153 54.997 54.840 0.007 0.000 0.790 251 L CB -0.298 41.680 42.059 -0.136 0.000 0.942 251 L HN 0.222 nan 8.230 nan 0.000 0.452 252 M N 0.180 119.867 119.600 0.145 0.000 2.120 252 M HA 0.074 4.554 4.480 0.001 0.000 0.354 252 M C 0.863 177.233 176.300 0.118 0.000 1.287 252 M CA 0.009 55.372 55.300 0.106 0.000 1.103 252 M CB 1.187 33.818 32.600 0.052 0.000 1.623 252 M HN -0.069 nan 8.290 nan 0.000 0.471 253 I N 1.847 122.406 120.570 -0.018 0.000 2.700 253 I HA -0.194 3.977 4.170 0.001 0.000 0.261 253 I C 1.716 177.812 176.117 -0.034 0.000 1.219 253 I CA 1.493 62.688 61.300 -0.175 0.000 1.463 253 I CB -0.216 37.673 38.000 -0.186 0.000 1.092 253 I HN 0.819 nan 8.210 nan 0.000 0.452 254 S N 0.125 115.831 115.700 0.009 0.000 2.348 254 S HA -0.098 4.373 4.470 0.001 0.000 0.221 254 S C 1.470 176.102 174.600 0.052 0.000 1.033 254 S CA 0.517 58.725 58.200 0.014 0.000 1.010 254 S CB -0.534 62.664 63.200 -0.004 0.000 0.891 254 S HN 0.370 nan 8.310 nan 0.000 0.442 255 R N 1.266 121.812 120.500 0.076 0.000 2.822 255 R HA 0.323 4.663 4.340 0.001 0.000 0.277 255 R C -0.497 175.837 176.300 0.057 0.000 1.102 255 R CA 0.516 56.644 56.100 0.046 0.000 1.207 255 R CB 0.090 30.391 30.300 0.003 0.000 1.139 255 R HN 0.183 nan 8.270 nan 0.000 0.557 256 T N 3.252 117.769 114.554 -0.061 0.000 2.892 256 T HA 0.276 4.626 4.350 0.001 0.000 0.311 256 T C -2.472 172.082 174.700 -0.244 0.000 1.033 256 T CA -1.361 60.658 62.100 -0.135 0.000 0.991 256 T CB 1.537 70.351 68.868 -0.091 0.000 0.981 256 T HN 0.419 nan 8.240 nan 0.000 0.457 257 P HA 0.304 nan 4.420 nan 0.000 0.280 257 P C -0.766 176.305 177.300 -0.381 0.000 1.244 257 P CA -0.398 62.445 63.100 -0.429 0.000 0.784 257 P CB 0.893 32.252 31.700 -0.570 0.000 0.913 258 E N 1.477 121.457 120.200 -0.367 0.000 2.314 258 E HA 0.482 4.832 4.350 0.001 0.000 0.272 258 E C -1.205 175.182 176.600 -0.356 0.000 0.884 258 E CA -1.301 54.890 56.400 -0.349 0.000 0.753 258 E CB 1.705 31.248 29.700 -0.262 0.000 1.213 258 E HN 0.031 nan 8.360 nan 0.000 0.432 259 V N 2.039 121.724 119.914 -0.382 0.000 2.407 259 V HA 0.324 4.445 4.120 0.001 0.000 0.278 259 V C -0.190 175.861 176.094 -0.072 0.000 1.037 259 V CA -0.339 61.817 62.300 -0.240 0.000 0.900 259 V CB 1.470 33.150 31.823 -0.239 0.000 0.983 259 V HN 0.753 nan 8.190 nan 0.000 0.459 260 T N 3.809 118.424 114.554 0.101 0.000 2.794 260 T HA 0.307 4.657 4.350 0.001 0.000 0.280 260 T C -0.508 174.349 174.700 0.261 0.000 0.987 260 T CA -0.260 61.961 62.100 0.201 0.000 0.993 260 T CB 1.168 70.169 68.868 0.222 0.000 0.939 260 T HN 0.734 nan 8.240 nan 0.000 0.449 261 c N 4.987 123.748 118.600 0.268 0.000 2.271 261 c HA 0.703 5.273 4.570 0.001 0.000 0.323 261 c C -0.181 173.968 174.090 0.098 0.000 1.245 261 c CA -0.367 56.017 56.329 0.090 0.000 1.548 261 c CB -1.278 41.161 42.510 -0.117 0.000 2.214 261 c HN 0.741 nan 8.230 nan 0.000 0.477 262 V N 6.650 126.621 119.914 0.096 0.000 2.547 262 V HA 0.639 4.760 4.120 0.001 0.000 0.299 262 V C -0.285 175.877 176.094 0.114 0.000 1.040 262 V CA -0.462 61.947 62.300 0.182 0.000 0.913 262 V CB 1.672 33.686 31.823 0.317 0.000 0.992 262 V HN 0.655 nan 8.190 nan 0.000 0.449 263 V N 4.012 124.018 119.914 0.154 0.000 2.443 263 V HA 0.700 4.820 4.120 0.001 0.000 0.293 263 V C -0.147 175.991 176.094 0.074 0.000 1.021 263 V CA -0.678 61.651 62.300 0.048 0.000 0.848 263 V CB 1.236 33.075 31.823 0.026 0.000 0.998 263 V HN 0.747 nan 8.190 nan 0.000 0.424 264 V N 0.142 120.076 119.914 0.033 0.000 3.096 264 V HA 0.748 4.869 4.120 0.001 0.000 0.319 264 V C 0.264 176.389 176.094 0.051 0.000 1.103 264 V CA -0.744 61.610 62.300 0.089 0.000 1.016 264 V CB 1.520 33.446 31.823 0.170 0.000 1.090 264 V HN 0.793 nan 8.190 nan 0.000 0.449 265 D N -0.453 119.996 120.400 0.082 0.000 2.723 265 D HA -0.138 4.502 4.640 0.001 0.000 0.236 265 D C -0.207 176.118 176.300 0.041 0.000 1.138 265 D CA 0.841 54.878 54.000 0.063 0.000 0.676 265 D CB -1.001 39.822 40.800 0.039 0.000 1.069 265 D HN 0.556 nan 8.370 nan 0.000 0.430 266 V N 1.464 121.421 119.914 0.072 0.000 2.427 266 V HA 0.143 4.264 4.120 0.001 0.000 0.268 266 V C 0.978 177.075 176.094 0.004 0.000 1.046 266 V CA -0.105 62.213 62.300 0.029 0.000 0.970 266 V CB 1.362 33.230 31.823 0.075 0.000 1.001 266 V HN 0.429 nan 8.190 nan 0.000 0.476 267 S N 4.977 120.644 115.700 -0.055 0.000 2.544 267 S HA -0.045 4.426 4.470 0.001 0.000 0.290 267 S C 1.241 175.736 174.600 -0.175 0.000 1.276 267 S CA 0.016 58.179 58.200 -0.061 0.000 1.075 267 S CB 0.181 63.347 63.200 -0.056 0.000 0.849 267 S HN 0.796 nan 8.310 nan 0.000 0.494 268 H N 3.054 122.029 119.070 -0.159 0.000 2.489 268 H HA -0.095 4.462 4.556 0.001 0.000 0.295 268 H C 1.274 176.469 175.328 -0.221 0.000 1.082 268 H CA 2.211 58.123 56.048 -0.226 0.000 1.295 268 H CB 0.303 30.053 29.762 -0.020 0.000 1.380 268 H HN 0.872 nan 8.280 nan 0.000 0.548 269 E N -0.157 120.029 120.200 -0.023 0.000 2.166 269 E HA 0.007 4.358 4.350 0.001 0.000 0.192 269 E C 0.104 176.648 176.600 -0.093 0.000 0.967 269 E CA 0.485 56.864 56.400 -0.035 0.000 0.840 269 E CB 0.272 29.964 29.700 -0.013 0.000 0.795 269 E HN 0.227 nan 8.360 nan 0.000 0.470 270 D N 1.289 121.616 120.400 -0.122 0.000 2.551 270 D HA 0.156 4.797 4.640 0.001 0.000 0.294 270 D C -2.033 174.155 176.300 -0.187 0.000 1.201 270 D CA -1.495 52.428 54.000 -0.128 0.000 0.941 270 D CB 1.081 41.825 40.800 -0.094 0.000 0.995 270 D HN 0.060 nan 8.370 nan 0.000 0.502 271 P HA 0.029 nan 4.420 nan 0.000 0.255 271 P C 0.316 177.502 177.300 -0.190 0.000 1.248 271 P CA 0.077 62.974 63.100 -0.338 0.000 0.807 271 P CB 0.383 31.688 31.700 -0.658 0.000 1.150 272 E N 0.932 121.047 120.200 -0.143 0.000 2.265 272 E HA 0.233 4.584 4.350 0.001 0.000 0.272 272 E C -0.880 175.640 176.600 -0.133 0.000 1.067 272 E CA -0.205 56.131 56.400 -0.106 0.000 0.900 272 E CB 0.172 29.822 29.700 -0.083 0.000 1.017 272 E HN -0.164 nan 8.360 nan 0.000 0.431 273 V N 5.797 125.622 119.914 -0.148 0.000 2.540 273 V HA 0.376 4.497 4.120 0.001 0.000 0.302 273 V C -0.185 175.708 176.094 -0.336 0.000 1.035 273 V CA -0.867 61.264 62.300 -0.282 0.000 0.873 273 V CB 1.694 33.294 31.823 -0.370 0.000 0.992 273 V HN 0.608 nan 8.190 nan 0.000 0.428 274 K N 3.716 123.885 120.400 -0.384 0.000 2.292 274 K HA 0.640 4.961 4.320 0.001 0.000 0.257 274 K C -1.684 174.681 176.600 -0.393 0.000 0.940 274 K CA -0.493 55.635 56.287 -0.265 0.000 0.811 274 K CB 1.515 33.943 32.500 -0.119 0.000 1.120 274 K HN 0.502 nan 8.250 nan 0.000 0.428 275 F N 1.850 121.760 119.950 -0.067 0.000 2.425 275 F HA 0.369 4.897 4.527 0.001 0.000 0.331 275 F C 0.041 175.737 175.800 -0.174 0.000 1.085 275 F CA -0.731 57.170 58.000 -0.166 0.000 1.028 275 F CB 1.675 40.594 39.000 -0.136 0.000 1.177 275 F HN 0.493 nan 8.300 nan 0.000 0.487 276 N N 1.703 120.329 118.700 -0.123 0.000 2.480 276 N HA 0.297 5.037 4.740 0.001 0.000 0.289 276 N C -1.952 173.257 175.510 -0.501 0.000 1.073 276 N CA -0.549 52.350 53.050 -0.251 0.000 0.885 276 N CB 1.186 39.606 38.487 -0.111 0.000 1.421 276 N HN 0.470 nan 8.380 nan 0.000 0.503 277 W N 2.384 123.363 121.300 -0.534 0.000 2.520 277 W HA 0.505 5.166 4.660 0.001 0.000 0.323 277 W C -0.750 175.371 176.519 -0.664 0.000 1.062 277 W CA -0.452 56.648 57.345 -0.409 0.000 1.215 277 W CB 0.954 30.294 29.460 -0.200 0.000 1.340 277 W HN 0.369 nan 8.180 nan 0.000 0.516 278 Y N 1.756 122.234 120.300 0.297 0.000 2.421 278 Y HA 0.526 5.076 4.550 0.001 0.000 0.339 278 Y C -0.420 175.538 175.900 0.098 0.000 0.996 278 Y CA -1.457 56.724 58.100 0.135 0.000 1.046 278 Y CB 1.565 40.063 38.460 0.062 0.000 1.226 278 Y HN -0.065 nan 8.280 nan 0.000 0.445 279 V N 2.961 122.963 119.914 0.146 0.000 2.334 279 V HA 0.239 4.360 4.120 0.001 0.000 0.281 279 V C -0.485 175.555 176.094 -0.090 0.000 1.016 279 V CA -0.943 61.295 62.300 -0.102 0.000 0.832 279 V CB 0.967 32.700 31.823 -0.150 0.000 0.999 279 V HN 0.908 nan 8.190 nan 0.000 0.439 280 D N 4.487 124.807 120.400 -0.134 0.000 2.708 280 D HA -0.185 4.455 4.640 0.001 0.000 0.236 280 D C 1.241 177.520 176.300 -0.036 0.000 1.146 280 D CA 2.004 55.950 54.000 -0.089 0.000 0.662 280 D CB -1.036 39.706 40.800 -0.097 0.000 1.059 280 D HN 1.284 nan 8.370 nan 0.000 0.428 281 G N -2.103 106.691 108.800 -0.010 0.000 3.586 281 G HA2 -0.304 3.656 3.960 0.001 0.000 0.212 281 G HA3 -0.304 3.656 3.960 0.001 0.000 0.212 281 G C 0.407 175.339 174.900 0.053 0.000 1.411 281 G CA 0.708 45.790 45.100 -0.030 0.000 0.898 281 G HN 1.243 nan 8.290 nan 0.000 0.575 282 V N 1.181 121.143 119.914 0.081 0.000 2.644 282 V HA 0.480 4.600 4.120 0.001 0.000 0.305 282 V C 0.556 176.803 176.094 0.255 0.000 1.053 282 V CA 0.659 63.042 62.300 0.138 0.000 1.186 282 V CB 1.006 32.876 31.823 0.078 0.000 0.895 282 V HN 0.848 nan 8.190 nan 0.000 0.490 283 E N 3.970 124.355 120.200 0.308 0.000 2.366 283 E HA 0.549 4.899 4.350 0.001 0.000 0.266 283 E C -0.317 176.199 176.600 -0.141 0.000 1.051 283 E CA -0.582 55.870 56.400 0.087 0.000 0.884 283 E CB 1.635 31.340 29.700 0.008 0.000 1.006 283 E HN 0.972 nan 8.360 nan 0.000 0.417 284 V N 1.308 121.031 119.914 -0.317 0.000 3.102 284 V HA 0.450 4.571 4.120 0.001 0.000 0.312 284 V C -0.194 175.597 176.094 -0.506 0.000 1.135 284 V CA -0.636 61.507 62.300 -0.262 0.000 1.022 284 V CB 1.939 33.720 31.823 -0.070 0.000 1.056 284 V HN 0.906 nan 8.190 nan 0.000 0.436 285 H N 1.016 120.093 119.070 0.011 0.000 2.885 285 H HA 0.240 4.796 4.556 0.001 0.000 0.254 285 H C 0.256 175.577 175.328 -0.012 0.000 1.185 285 H CA 0.378 56.437 56.048 0.018 0.000 1.029 285 H CB 0.341 30.118 29.762 0.026 0.000 1.743 285 H HN 0.888 nan 8.280 nan 0.000 0.632 286 N N 1.145 119.855 118.700 0.017 0.000 2.378 286 N HA 0.262 5.002 4.740 0.001 0.000 0.243 286 N C 0.333 175.765 175.510 -0.131 0.000 1.137 286 N CA -0.160 52.869 53.050 -0.035 0.000 0.862 286 N CB 0.755 39.218 38.487 -0.040 0.000 1.116 286 N HN 0.030 nan 8.380 nan 0.000 0.499 287 A N 1.197 123.920 122.820 -0.162 0.000 2.340 287 A HA 0.341 4.661 4.320 0.001 0.000 0.268 287 A C -0.029 177.492 177.584 -0.105 0.000 1.100 287 A CA -0.277 51.596 52.037 -0.274 0.000 0.803 287 A CB 0.580 19.391 19.000 -0.315 0.000 1.043 287 A HN 0.273 nan 8.150 nan 0.000 0.488 288 K N 1.444 121.771 120.400 -0.122 0.000 2.464 288 K HA 0.360 4.680 4.320 0.001 0.000 0.252 288 K C -0.836 175.734 176.600 -0.051 0.000 1.000 288 K CA 0.037 56.288 56.287 -0.061 0.000 0.951 288 K CB 1.220 33.679 32.500 -0.069 0.000 1.183 288 K HN 0.687 nan 8.250 nan 0.000 0.445 289 T N 3.637 118.186 114.554 -0.008 0.000 2.794 289 T HA 0.193 4.543 4.350 0.001 0.000 0.296 289 T C -0.061 174.664 174.700 0.041 0.000 0.949 289 T CA -0.360 61.741 62.100 0.002 0.000 1.101 289 T CB 0.466 69.405 68.868 0.119 0.000 0.905 289 T HN 0.240 nan 8.240 nan 0.000 0.516 290 K N 3.535 123.959 120.400 0.040 0.000 2.098 290 K HA 0.363 4.684 4.320 0.001 0.000 0.261 290 K C -2.477 174.174 176.600 0.084 0.000 0.987 290 K CA -2.014 54.303 56.287 0.050 0.000 0.916 290 K CB 0.478 32.998 32.500 0.033 0.000 1.039 290 K HN 0.303 nan 8.250 nan 0.000 0.455 291 P HA -0.049 nan 4.420 nan 0.000 0.265 291 P C -0.377 176.968 177.300 0.075 0.000 1.193 291 P CA 0.069 63.211 63.100 0.070 0.000 0.765 291 P CB 0.354 32.081 31.700 0.044 0.000 0.823 292 R N 2.508 123.072 120.500 0.106 0.000 2.905 292 R HA 0.246 4.586 4.340 0.001 0.000 0.273 292 R C -0.398 175.882 176.300 -0.033 0.000 1.033 292 R CA -0.093 56.073 56.100 0.110 0.000 1.182 292 R CB 0.160 30.628 30.300 0.280 0.000 1.097 292 R HN 0.481 nan 8.270 nan 0.000 0.504 293 E N 0.403 120.497 120.200 -0.177 0.000 2.307 293 E HA 0.129 4.479 4.350 0.001 0.000 0.280 293 E C -1.402 174.897 176.600 -0.502 0.000 0.900 293 E CA -0.729 55.499 56.400 -0.286 0.000 0.790 293 E CB 1.965 31.596 29.700 -0.115 0.000 1.261 293 E HN 0.570 nan 8.360 nan 0.000 0.405 294 E N 2.679 122.481 120.200 -0.663 0.000 2.415 294 E HA 0.023 4.373 4.350 0.001 0.000 0.263 294 E C -0.202 176.293 176.600 -0.176 0.000 0.995 294 E CA -0.039 56.030 56.400 -0.552 0.000 0.915 294 E CB 0.606 30.128 29.700 -0.296 0.000 0.951 294 E HN 0.259 nan 8.360 nan 0.000 0.449 295 Q N 1.885 121.646 119.800 -0.065 0.000 2.235 295 Q HA 0.016 4.357 4.340 0.001 0.000 0.250 295 Q C 0.522 176.581 176.000 0.098 0.000 0.909 295 Q CA -0.285 55.544 55.803 0.044 0.000 0.910 295 Q CB 0.763 29.546 28.738 0.074 0.000 1.223 295 Q HN 0.731 nan 8.270 nan 0.000 0.432 296 Y N 3.765 124.069 120.300 0.006 0.000 2.219 296 Y HA -0.322 4.229 4.550 0.001 0.000 0.283 296 Y C 1.119 177.036 175.900 0.028 0.000 1.191 296 Y CA 2.338 60.447 58.100 0.014 0.000 1.199 296 Y CB -0.006 38.459 38.460 0.009 0.000 0.972 296 Y HN 0.667 nan 8.280 nan 0.000 0.527 297 N N -0.073 118.464 118.700 -0.272 0.000 2.416 297 N HA -0.044 4.697 4.740 0.001 0.000 0.215 297 N C 0.222 175.642 175.510 -0.150 0.000 1.208 297 N CA 0.868 53.691 53.050 -0.379 0.000 0.834 297 N CB -0.446 37.945 38.487 -0.160 0.000 1.072 297 N HN 0.358 nan 8.380 nan 0.000 0.472 298 S N -2.000 113.652 115.700 -0.081 0.000 3.380 298 S HA -0.204 4.266 4.470 0.001 0.000 0.300 298 S C 0.602 175.319 174.600 0.195 0.000 1.255 298 S CA 1.354 59.580 58.200 0.043 0.000 0.963 298 S CB -2.206 60.980 63.200 -0.023 0.000 1.106 298 S HN 0.921 nan 8.310 nan 0.000 0.629 299 T N -2.160 112.494 114.554 0.166 0.000 2.855 299 T HA 0.774 5.124 4.350 0.001 0.000 0.275 299 T C -0.375 174.506 174.700 0.301 0.000 1.022 299 T CA -0.562 61.688 62.100 0.249 0.000 0.977 299 T CB 0.864 69.823 68.868 0.151 0.000 1.559 299 T HN 0.099 nan 8.240 nan 0.000 0.600 300 Y N -0.566 119.748 120.300 0.023 0.000 2.570 300 Y HA 0.734 5.284 4.550 0.001 0.000 0.345 300 Y C 0.167 176.084 175.900 0.029 0.000 1.014 300 Y CA -1.278 56.820 58.100 -0.004 0.000 1.063 300 Y CB 2.193 40.616 38.460 -0.061 0.000 1.272 300 Y HN 0.758 nan 8.280 nan 0.000 0.477 301 R N 1.916 122.486 120.500 0.118 0.000 2.512 301 R HA 0.703 5.044 4.340 0.001 0.000 0.291 301 R C -2.437 173.946 176.300 0.139 0.000 1.097 301 R CA -0.466 55.708 56.100 0.124 0.000 0.940 301 R CB 1.178 31.534 30.300 0.093 0.000 1.198 301 R HN 0.506 nan 8.270 nan 0.000 0.429 302 V N 4.033 124.060 119.914 0.188 0.000 2.628 302 V HA 0.628 4.748 4.120 0.001 0.000 0.306 302 V C -0.468 175.807 176.094 0.303 0.000 1.045 302 V CA -0.828 61.621 62.300 0.249 0.000 0.905 302 V CB 1.983 33.985 31.823 0.298 0.000 0.997 302 V HN 0.452 nan 8.190 nan 0.000 0.436 303 V N 2.021 122.069 119.914 0.224 0.000 2.577 303 V HA 0.576 4.696 4.120 0.001 0.000 0.303 303 V C -0.194 175.819 176.094 -0.134 0.000 1.042 303 V CA -0.374 61.984 62.300 0.097 0.000 0.872 303 V CB 1.851 33.730 31.823 0.093 0.000 0.998 303 V HN 0.878 nan 8.190 nan 0.000 0.423 304 S N 3.394 118.839 115.700 -0.425 0.000 2.449 304 S HA 0.734 5.205 4.470 0.001 0.000 0.310 304 S C -0.731 173.855 174.600 -0.024 0.000 1.096 304 S CA -0.437 57.493 58.200 -0.449 0.000 1.095 304 S CB 1.383 63.961 63.200 -1.038 0.000 1.007 304 S HN 0.545 nan 8.310 nan 0.000 0.474 305 V N 6.310 126.169 119.914 -0.092 0.000 2.334 305 V HA 0.464 4.584 4.120 0.001 0.000 0.281 305 V C -0.297 175.570 176.094 -0.378 0.000 1.016 305 V CA -0.774 61.431 62.300 -0.159 0.000 0.832 305 V CB 0.957 32.702 31.823 -0.129 0.000 0.999 305 V HN 0.798 nan 8.190 nan 0.000 0.439 306 L N 5.042 125.854 121.223 -0.685 0.000 2.275 306 L HA 0.572 4.913 4.340 0.001 0.000 0.288 306 L C 0.502 177.049 176.870 -0.539 0.000 1.046 306 L CA 0.748 55.045 54.840 -0.905 0.000 0.805 306 L CB 1.610 42.655 42.059 -1.690 0.000 1.193 306 L HN 0.664 nan 8.230 nan 0.000 0.426 307 T N 5.005 119.330 114.554 -0.381 0.000 2.869 307 T HA 0.530 4.881 4.350 0.001 0.000 0.295 307 T C -0.054 174.500 174.700 -0.243 0.000 0.987 307 T CA -0.115 61.819 62.100 -0.276 0.000 1.109 307 T CB 0.994 69.751 68.868 -0.185 0.000 0.932 307 T HN 0.571 nan 8.240 nan 0.000 0.518 308 V N 1.482 121.249 119.914 -0.244 0.000 3.204 308 V HA 0.783 4.903 4.120 0.001 0.000 0.316 308 V C -1.076 174.987 176.094 -0.051 0.000 1.160 308 V CA -1.241 60.973 62.300 -0.143 0.000 1.044 308 V CB 1.333 32.974 31.823 -0.302 0.000 1.136 308 V HN 0.487 nan 8.190 nan 0.000 0.455 309 L N 1.205 122.483 121.223 0.091 0.000 2.272 309 L HA 0.544 4.885 4.340 0.001 0.000 0.289 309 L C 1.070 178.072 176.870 0.221 0.000 1.032 309 L CA 0.042 54.987 54.840 0.175 0.000 0.810 309 L CB 0.486 42.653 42.059 0.181 0.000 1.205 309 L HN 0.791 nan 8.230 nan 0.000 0.422 310 H N 0.961 120.073 119.070 0.070 0.000 2.362 310 H HA -0.243 4.314 4.556 0.001 0.000 0.294 310 H C 1.465 176.886 175.328 0.155 0.000 1.113 310 H CA 2.175 58.279 56.048 0.092 0.000 1.253 310 H CB -0.173 29.626 29.762 0.062 0.000 1.363 310 H HN 0.632 nan 8.280 nan 0.000 0.494 311 Q N 0.348 120.313 119.800 0.276 0.000 2.016 311 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 311 Q C 1.864 177.981 176.000 0.194 0.000 0.978 311 Q CA 1.464 57.383 55.803 0.195 0.000 0.833 311 Q CB -0.121 28.697 28.738 0.134 0.000 0.895 311 Q HN 0.415 nan 8.270 nan 0.000 0.427 312 D N -0.148 120.383 120.400 0.217 0.000 2.149 312 D HA -0.199 4.441 4.640 0.001 0.000 0.194 312 D C 1.253 177.738 176.300 0.307 0.000 1.001 312 D CA 0.950 55.090 54.000 0.234 0.000 0.849 312 D CB -0.373 40.604 40.800 0.295 0.000 0.939 312 D HN 0.407 nan 8.370 nan 0.000 0.449 313 W N 1.108 122.523 121.300 0.192 0.000 2.407 313 W HA -0.086 4.575 4.660 0.001 0.000 0.305 313 W C 1.723 178.303 176.519 0.102 0.000 1.196 313 W CA 0.581 58.026 57.345 0.167 0.000 1.311 313 W CB -0.397 29.068 29.460 0.008 0.000 1.135 313 W HN -0.024 nan 8.180 nan 0.000 0.514 314 L N 1.388 122.729 121.223 0.197 0.000 2.265 314 L HA -0.200 4.141 4.340 0.001 0.000 0.215 314 L C 1.366 178.233 176.870 -0.005 0.000 1.117 314 L CA 0.966 55.854 54.840 0.079 0.000 0.782 314 L CB -0.829 41.323 42.059 0.156 0.000 0.914 314 L HN -0.071 nan 8.230 nan 0.000 0.441 315 N N -0.056 118.650 118.700 0.011 0.000 2.268 315 N HA 0.099 4.839 4.740 0.001 0.000 0.204 315 N C 1.345 176.821 175.510 -0.055 0.000 1.124 315 N CA 0.882 53.931 53.050 -0.003 0.000 0.838 315 N CB 1.032 39.539 38.487 0.033 0.000 0.994 315 N HN 0.354 nan 8.380 nan 0.000 0.489 316 G N 0.605 109.320 108.800 -0.142 0.000 2.199 316 G HA2 -0.323 3.638 3.960 0.001 0.000 0.254 316 G HA3 -0.323 3.638 3.960 0.001 0.000 0.254 316 G C 0.376 175.185 174.900 -0.152 0.000 0.982 316 G CA 0.082 45.081 45.100 -0.168 0.000 0.632 316 G HN 0.318 nan 8.290 nan 0.000 0.529 317 K N 1.034 121.371 120.400 -0.106 0.000 2.591 317 K HA 0.307 4.627 4.320 0.001 0.000 0.280 317 K C 0.476 176.940 176.600 -0.225 0.000 0.964 317 K CA 0.715 56.905 56.287 -0.163 0.000 1.014 317 K CB 0.248 32.651 32.500 -0.162 0.000 0.877 317 K HN 0.449 nan 8.250 nan 0.000 0.502 318 E N 1.872 121.900 120.200 -0.287 0.000 2.166 318 E HA 0.216 4.566 4.350 0.001 0.000 0.275 318 E C -1.382 175.066 176.600 -0.253 0.000 0.941 318 E CA -0.561 55.745 56.400 -0.157 0.000 0.784 318 E CB 0.593 30.251 29.700 -0.070 0.000 1.115 318 E HN 0.341 nan 8.360 nan 0.000 0.399 319 Y N 2.939 123.344 120.300 0.175 0.000 2.356 319 Y HA 0.285 4.836 4.550 0.001 0.000 0.334 319 Y C 0.154 176.219 175.900 0.274 0.000 0.958 319 Y CA -0.740 57.519 58.100 0.266 0.000 1.196 319 Y CB 1.130 39.789 38.460 0.331 0.000 1.137 319 Y HN 0.232 nan 8.280 nan 0.000 0.485 320 K N 3.416 124.041 120.400 0.375 0.000 2.185 320 K HA 0.601 4.922 4.320 0.001 0.000 0.269 320 K C -1.236 175.495 176.600 0.218 0.000 0.987 320 K CA -0.511 55.938 56.287 0.270 0.000 0.865 320 K CB 1.170 33.804 32.500 0.223 0.000 1.090 320 K HN 0.812 nan 8.250 nan 0.000 0.450 321 c N 5.087 123.662 118.600 -0.043 0.000 2.345 321 c HA 0.494 5.065 4.570 0.001 0.000 0.323 321 c C -0.868 173.089 174.090 -0.220 0.000 1.276 321 c CA -0.736 55.304 56.329 -0.481 0.000 1.543 321 c CB 0.434 42.487 42.510 -0.760 0.000 2.211 321 c HN 0.864 nan 8.230 nan 0.000 0.493 322 K N 5.730 126.018 120.400 -0.187 0.000 2.425 322 K HA 0.537 4.858 4.320 0.001 0.000 0.259 322 K C -1.295 175.225 176.600 -0.133 0.000 0.978 322 K CA -0.261 55.987 56.287 -0.065 0.000 0.883 322 K CB 1.493 34.062 32.500 0.116 0.000 1.110 322 K HN 0.673 nan 8.250 nan 0.000 0.436 323 V N 3.256 123.073 119.914 -0.163 0.000 2.407 323 V HA 0.295 4.415 4.120 0.001 0.000 0.278 323 V C -0.288 175.678 176.094 -0.213 0.000 1.037 323 V CA -0.582 61.562 62.300 -0.261 0.000 0.900 323 V CB 1.512 33.166 31.823 -0.281 0.000 0.983 323 V HN 0.758 nan 8.190 nan 0.000 0.459 324 S N 5.485 121.043 115.700 -0.238 0.000 2.478 324 S HA 0.592 5.063 4.470 0.001 0.000 0.312 324 S C -0.479 174.010 174.600 -0.184 0.000 1.094 324 S CA -0.822 57.278 58.200 -0.165 0.000 1.081 324 S CB 1.367 64.498 63.200 -0.115 0.000 1.007 324 S HN 0.836 nan 8.310 nan 0.000 0.475 325 N N 1.089 119.702 118.700 -0.145 0.000 2.610 325 N HA 0.275 5.016 4.740 0.001 0.000 0.264 325 N C 0.288 175.738 175.510 -0.099 0.000 1.348 325 N CA -0.641 52.328 53.050 -0.135 0.000 0.819 325 N CB 1.424 39.823 38.487 -0.147 0.000 1.521 325 N HN 0.363 nan 8.380 nan 0.000 0.497 326 K N 0.633 120.979 120.400 -0.090 0.000 1.985 326 K HA -0.058 4.262 4.320 0.001 0.000 0.210 326 K C 1.450 178.012 176.600 -0.063 0.000 1.047 326 K CA 1.604 57.849 56.287 -0.070 0.000 0.932 326 K CB -0.354 32.106 32.500 -0.066 0.000 0.716 326 K HN 0.594 nan 8.250 nan 0.000 0.439 327 A N 1.613 124.393 122.820 -0.066 0.000 2.253 327 A HA -0.015 4.306 4.320 0.001 0.000 0.203 327 A C 0.685 178.235 177.584 -0.056 0.000 1.272 327 A CA 0.374 52.377 52.037 -0.056 0.000 0.847 327 A CB -0.758 18.209 19.000 -0.055 0.000 0.772 327 A HN 0.327 nan 8.150 nan 0.000 0.494 328 L N -1.266 119.920 121.223 -0.062 0.000 2.376 328 L HA 0.493 4.834 4.340 0.001 0.000 0.275 328 L C -1.727 175.111 176.870 -0.052 0.000 0.987 328 L CA -1.894 52.909 54.840 -0.061 0.000 0.828 328 L CB 1.861 43.873 42.059 -0.079 0.000 1.249 328 L HN -0.018 nan 8.230 nan 0.000 0.409 329 P HA -0.080 nan 4.420 nan 0.000 0.215 329 P C 0.017 177.294 177.300 -0.038 0.000 1.157 329 P CA 1.179 64.257 63.100 -0.037 0.000 0.874 329 P CB 0.175 31.856 31.700 -0.032 0.000 0.790 330 A N -0.959 121.836 122.820 -0.043 0.000 2.475 330 A HA 0.630 4.950 4.320 0.001 0.000 0.301 330 A C -2.895 174.656 177.584 -0.054 0.000 1.059 330 A CA -1.929 50.083 52.037 -0.043 0.000 0.710 330 A CB 0.785 19.763 19.000 -0.037 0.000 1.288 330 A HN -0.143 nan 8.150 nan 0.000 0.408 331 P HA 0.124 nan 4.420 nan 0.000 0.264 331 P C -0.516 176.742 177.300 -0.071 0.000 1.183 331 P CA 0.546 63.605 63.100 -0.069 0.000 0.763 331 P CB 0.197 31.865 31.700 -0.052 0.000 0.807 332 I N 2.845 123.359 120.570 -0.093 0.000 2.519 332 I HA 0.140 4.311 4.170 0.001 0.000 0.287 332 I C 1.025 177.091 176.117 -0.086 0.000 1.047 332 I CA 0.198 61.442 61.300 -0.093 0.000 1.381 332 I CB 0.511 38.437 38.000 -0.123 0.000 1.417 332 I HN 0.263 nan 8.210 nan 0.000 0.540 333 E N 5.468 125.627 120.200 -0.067 0.000 2.248 333 E HA 0.502 4.853 4.350 0.001 0.000 0.267 333 E C -1.226 175.349 176.600 -0.042 0.000 0.877 333 E CA -0.987 55.384 56.400 -0.049 0.000 0.759 333 E CB 2.540 32.222 29.700 -0.031 0.000 1.182 333 E HN 0.316 nan 8.360 nan 0.000 0.418 334 K N 1.002 121.380 120.400 -0.035 0.000 2.468 334 K HA 0.478 4.798 4.320 0.001 0.000 0.252 334 K C -1.428 175.195 176.600 0.039 0.000 0.932 334 K CA -0.353 55.928 56.287 -0.010 0.000 0.794 334 K CB 2.267 34.742 32.500 -0.041 0.000 1.241 334 K HN 0.303 nan 8.250 nan 0.000 0.428 335 T N 3.162 117.756 114.554 0.067 0.000 2.876 335 T HA 0.699 5.050 4.350 0.001 0.000 0.289 335 T C -0.947 173.838 174.700 0.142 0.000 1.014 335 T CA -0.748 61.421 62.100 0.115 0.000 0.986 335 T CB 0.684 69.601 68.868 0.082 0.000 1.021 335 T HN 0.596 nan 8.240 nan 0.000 0.458 336 I N -0.320 120.381 120.570 0.219 0.000 2.802 336 I HA 0.915 5.086 4.170 0.001 0.000 0.298 336 I C -0.652 175.628 176.117 0.271 0.000 1.176 336 I CA -0.794 60.654 61.300 0.247 0.000 1.025 336 I CB 2.493 40.685 38.000 0.319 0.000 1.243 336 I HN 0.729 nan 8.210 nan 0.000 0.424 337 S N 2.826 118.581 115.700 0.091 0.000 2.625 337 S HA 0.489 4.960 4.470 0.001 0.000 0.271 337 S C -0.918 173.351 174.600 -0.552 0.000 1.161 337 S CA -1.047 57.002 58.200 -0.251 0.000 0.820 337 S CB 1.625 64.728 63.200 -0.161 0.000 1.137 337 S HN 1.024 nan 8.310 nan 0.000 0.470 338 K N 0.489 120.239 120.400 -1.082 0.000 2.336 338 K HA 0.505 4.826 4.320 0.001 0.000 0.262 338 K C 0.374 176.824 176.600 -0.250 0.000 0.992 338 K CA -0.047 55.794 56.287 -0.744 0.000 0.927 338 K CB 0.280 32.259 32.500 -0.868 0.000 0.956 338 K HN 0.888 nan 8.250 nan 0.000 0.495 339 A N 3.648 126.420 122.820 -0.081 0.000 2.511 339 A HA 0.100 4.421 4.320 0.001 0.000 0.242 339 A C -0.440 177.178 177.584 0.056 0.000 1.069 339 A CA 0.049 52.093 52.037 0.012 0.000 0.763 339 A CB 0.135 19.145 19.000 0.016 0.000 1.001 339 A HN 0.718 nan 8.150 nan 0.000 0.498 340 K N 1.003 121.462 120.400 0.098 0.000 2.144 340 K HA 0.593 4.913 4.320 0.001 0.000 0.270 340 K C 0.239 176.971 176.600 0.221 0.000 1.005 340 K CA 0.471 56.824 56.287 0.110 0.000 0.932 340 K CB 1.343 33.878 32.500 0.059 0.000 1.021 340 K HN 1.307 nan 8.250 nan 0.000 0.462 341 G N 1.074 109.986 108.800 0.187 0.000 2.316 341 G HA2 -0.121 3.839 3.960 0.001 0.000 0.468 341 G HA3 -0.121 3.839 3.960 0.001 0.000 0.468 341 G C -1.349 173.636 174.900 0.142 0.000 1.523 341 G CA -0.975 44.204 45.100 0.132 0.000 0.972 341 G HN 0.352 nan 8.290 nan 0.000 0.667 342 Q N 1.019 120.808 119.800 -0.018 0.000 2.244 342 Q HA 0.162 4.503 4.340 0.001 0.000 0.276 342 Q C -1.766 174.322 176.000 0.147 0.000 1.122 342 Q CA -0.589 55.234 55.803 0.033 0.000 0.920 342 Q CB 0.575 29.293 28.738 -0.033 0.000 1.186 342 Q HN 0.312 nan 8.270 nan 0.000 0.393 343 P HA 0.040 nan 4.420 nan 0.000 0.270 343 P C -0.740 176.731 177.300 0.285 0.000 1.221 343 P CA 0.360 63.683 63.100 0.373 0.000 0.788 343 P CB 0.575 32.448 31.700 0.288 0.000 0.904 344 R N 0.643 121.339 120.500 0.326 0.000 2.531 344 R HA 0.158 4.498 4.340 0.001 0.000 0.293 344 R C -0.530 175.849 176.300 0.131 0.000 1.124 344 R CA -0.625 55.589 56.100 0.190 0.000 0.945 344 R CB 1.369 31.760 30.300 0.152 0.000 1.195 344 R HN 0.495 nan 8.270 nan 0.000 0.433 345 E N 5.131 125.387 120.200 0.093 0.000 2.558 345 E HA -0.010 4.341 4.350 0.001 0.000 0.255 345 E C -1.938 174.656 176.600 -0.010 0.000 0.968 345 E CA -0.994 55.427 56.400 0.035 0.000 0.939 345 E CB 0.657 30.387 29.700 0.049 0.000 0.921 345 E HN 0.195 nan 8.360 nan 0.000 0.477 346 P HA 0.088 nan 4.420 nan 0.000 0.277 346 P C -1.382 175.845 177.300 -0.121 0.000 1.240 346 P CA -0.167 62.898 63.100 -0.058 0.000 0.798 346 P CB 0.759 32.319 31.700 -0.234 0.000 0.979 347 Q N 0.402 120.108 119.800 -0.157 0.000 2.322 347 Q HA 0.499 4.839 4.340 0.001 0.000 0.265 347 Q C -0.822 174.818 176.000 -0.599 0.000 0.985 347 Q CA -0.880 54.709 55.803 -0.357 0.000 0.849 347 Q CB 1.874 30.420 28.738 -0.321 0.000 1.274 347 Q HN 0.165 nan 8.270 nan 0.000 0.449 348 V N 2.992 122.533 119.914 -0.622 0.000 2.427 348 V HA 0.446 4.567 4.120 0.001 0.000 0.286 348 V C -1.064 174.662 176.094 -0.614 0.000 1.034 348 V CA -0.759 61.217 62.300 -0.541 0.000 0.893 348 V CB 0.307 31.922 31.823 -0.347 0.000 0.982 348 V HN 0.608 nan 8.190 nan 0.000 0.452 349 Y N 1.659 121.932 120.300 -0.046 0.000 2.373 349 Y HA 0.556 5.107 4.550 0.002 0.000 0.336 349 Y C 0.523 176.439 175.900 0.027 0.000 0.979 349 Y CA -1.239 56.859 58.100 -0.003 0.000 1.080 349 Y CB 2.088 40.556 38.460 0.015 0.000 1.190 349 Y HN 0.709 nan 8.280 nan 0.000 0.446 350 T N 2.547 117.224 114.554 0.205 0.000 2.744 350 T HA 0.774 5.124 4.350 0.001 0.000 0.291 350 T C -0.623 174.201 174.700 0.207 0.000 0.957 350 T CA -0.695 61.523 62.100 0.196 0.000 1.002 350 T CB 0.190 69.173 68.868 0.192 0.000 0.919 350 T HN 0.484 nan 8.240 nan 0.000 0.468 351 L N 5.139 126.484 121.223 0.203 0.000 2.322 351 L HA 0.570 4.910 4.340 0.001 0.000 0.281 351 L C -2.166 174.747 176.870 0.071 0.000 1.014 351 L CA -2.588 52.338 54.840 0.143 0.000 0.815 351 L CB 1.752 43.895 42.059 0.139 0.000 1.247 351 L HN 0.437 nan 8.230 nan 0.000 0.421 352 P HA 0.336 nan 4.420 nan 0.000 0.276 352 P C -2.666 174.548 177.300 -0.143 0.000 1.261 352 P CA -1.680 61.380 63.100 -0.067 0.000 0.800 352 P CB -0.288 31.517 31.700 0.175 0.000 1.066 353 P HA 0.042 nan 4.420 nan 0.000 0.270 353 P C 0.203 177.453 177.300 -0.083 0.000 1.223 353 P CA 0.085 63.045 63.100 -0.232 0.000 0.785 353 P CB 0.113 31.606 31.700 -0.344 0.000 0.923 354 S N 1.131 116.792 115.700 -0.065 0.000 2.576 354 S HA 0.083 4.554 4.470 0.001 0.000 0.276 354 S C 1.496 176.094 174.600 -0.004 0.000 1.339 354 S CA -0.490 57.696 58.200 -0.023 0.000 1.039 354 S CB 0.149 63.332 63.200 -0.029 0.000 0.902 354 S HN 0.396 nan 8.310 nan 0.000 0.516 355 R N 1.778 122.290 120.500 0.019 0.000 2.083 355 R HA -0.127 4.214 4.340 0.001 0.000 0.237 355 R C 0.756 177.067 176.300 0.018 0.000 1.137 355 R CA 2.243 58.362 56.100 0.032 0.000 0.951 355 R CB -0.723 29.597 30.300 0.033 0.000 0.851 355 R HN 0.728 nan 8.270 nan 0.000 0.434 356 D N 0.072 120.475 120.400 0.006 0.000 2.354 356 D HA -0.156 4.484 4.640 0.001 0.000 0.216 356 D C 1.327 177.623 176.300 -0.007 0.000 0.970 356 D CA 0.921 54.921 54.000 -0.001 0.000 0.905 356 D CB -0.067 40.730 40.800 -0.006 0.000 0.903 356 D HN 0.472 nan 8.370 nan 0.000 0.508 357 E N -0.469 119.723 120.200 -0.014 0.000 2.452 357 E HA 0.035 4.385 4.350 0.001 0.000 0.197 357 E C 1.505 178.098 176.600 -0.012 0.000 1.022 357 E CA -0.126 56.258 56.400 -0.027 0.000 0.890 357 E CB 0.200 29.866 29.700 -0.057 0.000 0.918 357 E HN 0.166 nan 8.360 nan 0.000 0.496 358 L N 0.440 121.671 121.223 0.013 0.000 2.549 358 L HA -0.071 4.270 4.340 0.001 0.000 0.229 358 L C 2.396 179.284 176.870 0.030 0.000 1.158 358 L CA 1.116 55.979 54.840 0.039 0.000 0.842 358 L CB -0.097 42.003 42.059 0.069 0.000 0.952 358 L HN 0.097 nan 8.230 nan 0.000 0.452 359 T N -1.754 112.809 114.554 0.015 0.000 3.088 359 T HA -0.001 4.349 4.350 0.001 0.000 0.259 359 T C 1.025 175.728 174.700 0.006 0.000 1.122 359 T CA 0.351 62.458 62.100 0.011 0.000 1.095 359 T CB 0.106 68.978 68.868 0.006 0.000 0.930 359 T HN 0.008 nan 8.240 nan 0.000 0.508 360 K N 0.945 121.345 120.400 0.000 0.000 2.090 360 K HA 0.423 4.743 4.320 0.001 0.000 0.249 360 K C 1.033 177.633 176.600 -0.000 0.000 0.995 360 K CA -0.287 55.995 56.287 -0.007 0.000 0.914 360 K CB 0.608 33.095 32.500 -0.021 0.000 1.057 360 K HN 0.036 nan 8.250 nan 0.000 0.462 361 N N 0.157 118.855 118.700 -0.004 0.000 2.463 361 N HA -0.051 4.689 4.740 0.001 0.000 0.181 361 N C -0.498 175.010 175.510 -0.002 0.000 1.078 361 N CA 0.464 53.516 53.050 0.003 0.000 0.902 361 N CB 0.398 38.885 38.487 0.000 0.000 0.970 361 N HN 0.334 nan 8.380 nan 0.000 0.451 362 Q N 0.699 120.485 119.800 -0.023 0.000 2.397 362 Q HA 0.448 4.788 4.340 0.001 0.000 0.275 362 Q C -1.162 174.791 176.000 -0.078 0.000 1.090 362 Q CA -0.754 55.020 55.803 -0.047 0.000 0.809 362 Q CB 3.155 31.857 28.738 -0.060 0.000 1.362 362 Q HN -0.064 nan 8.270 nan 0.000 0.431 363 V N -1.611 118.227 119.914 -0.126 0.000 3.001 363 V HA 0.789 4.910 4.120 0.001 0.000 0.314 363 V C -0.517 175.403 176.094 -0.289 0.000 1.099 363 V CA -0.856 61.327 62.300 -0.196 0.000 0.989 363 V CB 2.013 33.694 31.823 -0.236 0.000 1.040 363 V HN 0.781 nan 8.190 nan 0.000 0.434 364 S N 3.724 119.247 115.700 -0.296 0.000 2.437 364 S HA 0.751 5.222 4.470 0.001 0.000 0.305 364 S C -0.509 173.853 174.600 -0.396 0.000 1.109 364 S CA -0.695 57.312 58.200 -0.321 0.000 1.099 364 S CB 1.010 64.085 63.200 -0.208 0.000 1.004 364 S HN 0.733 nan 8.310 nan 0.000 0.475 365 L N 3.292 124.207 121.223 -0.512 0.000 2.275 365 L HA 0.460 4.800 4.340 0.001 0.000 0.288 365 L C 0.036 176.789 176.870 -0.196 0.000 1.046 365 L CA -0.452 54.099 54.840 -0.482 0.000 0.805 365 L CB 1.159 42.775 42.059 -0.738 0.000 1.193 365 L HN 0.615 nan 8.230 nan 0.000 0.426 366 T N 1.163 115.774 114.554 0.095 0.000 2.867 366 T HA 0.283 4.634 4.350 0.001 0.000 0.282 366 T C -0.488 174.507 174.700 0.491 0.000 1.000 366 T CA -0.391 61.899 62.100 0.316 0.000 1.042 366 T CB 1.825 70.814 68.868 0.203 0.000 0.973 366 T HN 0.666 nan 8.240 nan 0.000 0.465 367 c N 5.372 124.250 118.600 0.464 0.000 2.455 367 c HA 0.636 5.207 4.570 0.001 0.000 0.321 367 c C -0.524 173.646 174.090 0.133 0.000 1.102 367 c CA -1.007 55.406 56.329 0.140 0.000 1.413 367 c CB -1.346 40.953 42.510 -0.352 0.000 1.952 367 c HN 0.854 nan 8.230 nan 0.000 0.428 368 L N 7.524 128.829 121.223 0.137 0.000 2.331 368 L HA 0.720 5.060 4.340 0.001 0.000 0.278 368 L C -0.612 176.190 176.870 -0.113 0.000 1.106 368 L CA 0.400 55.201 54.840 -0.065 0.000 0.824 368 L CB 1.284 43.349 42.059 0.010 0.000 1.142 368 L HN 0.485 nan 8.230 nan 0.000 0.443 369 V N 6.247 126.092 119.914 -0.115 0.000 2.376 369 V HA 0.536 4.657 4.120 0.001 0.000 0.287 369 V C -0.157 176.057 176.094 0.200 0.000 1.015 369 V CA -0.688 61.579 62.300 -0.054 0.000 0.834 369 V CB 1.104 32.850 31.823 -0.128 0.000 1.001 369 V HN 0.915 nan 8.190 nan 0.000 0.428 370 K N 2.247 122.735 120.400 0.147 0.000 2.395 370 K HA 0.840 5.160 4.320 0.001 0.000 0.245 370 K C 0.630 177.338 176.600 0.180 0.000 1.017 370 K CA -0.329 56.085 56.287 0.211 0.000 0.852 370 K CB 1.991 34.528 32.500 0.062 0.000 1.311 370 K HN 0.967 nan 8.250 nan 0.000 0.452 371 G N 0.890 109.724 108.800 0.056 0.000 2.283 371 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 371 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 371 G C -0.352 174.569 174.900 0.035 0.000 1.029 371 G CA 0.916 46.016 45.100 0.000 0.000 0.840 371 G HN 0.596 nan 8.290 nan 0.000 0.505 372 F N -2.060 117.918 119.950 0.047 0.000 2.457 372 F HA 0.910 5.438 4.527 0.001 0.000 0.330 372 F C -0.200 175.754 175.800 0.258 0.000 1.069 372 F CA -2.890 55.102 58.000 -0.013 0.000 1.009 372 F CB 1.182 39.987 39.000 -0.326 0.000 1.276 372 F HN 0.253 nan 8.300 nan 0.000 0.492 373 Y N 1.034 121.542 120.300 0.346 0.000 2.393 373 Y HA 0.378 4.928 4.550 0.001 0.000 0.320 373 Y C -3.062 173.129 175.900 0.486 0.000 1.241 373 Y CA -2.286 56.061 58.100 0.412 0.000 1.122 373 Y CB 1.702 40.261 38.460 0.165 0.000 1.322 373 Y HN 0.531 nan 8.280 nan 0.000 0.441 374 P HA 0.084 nan 4.420 nan 0.000 0.275 374 P C 0.520 177.855 177.300 0.057 0.000 1.266 374 P CA 0.521 63.272 63.100 -0.581 0.000 0.793 374 P CB 0.986 32.440 31.700 -0.410 0.000 1.074 375 S N -1.721 113.836 115.700 -0.239 0.000 2.493 375 S HA -0.121 4.349 4.470 0.001 0.000 0.243 375 S C 0.428 175.036 174.600 0.013 0.000 0.991 375 S CA 0.581 58.573 58.200 -0.347 0.000 0.957 375 S CB -1.146 61.378 63.200 -1.126 0.000 0.756 375 S HN 0.375 nan 8.310 nan 0.000 0.521 376 D N 1.687 122.078 120.400 -0.014 0.000 2.389 376 D HA 0.418 5.058 4.640 0.001 0.000 0.263 376 D C -0.249 176.016 176.300 -0.058 0.000 1.255 376 D CA 0.489 54.462 54.000 -0.045 0.000 0.914 376 D CB 0.548 41.322 40.800 -0.043 0.000 1.116 376 D HN 0.441 nan 8.370 nan 0.000 0.502 377 I N 0.173 120.706 120.570 -0.063 0.000 2.984 377 I HA 0.493 4.664 4.170 0.001 0.000 0.303 377 I C -1.785 174.261 176.117 -0.118 0.000 1.381 377 I CA -0.730 60.507 61.300 -0.105 0.000 0.988 377 I CB 1.905 39.755 38.000 -0.250 0.000 1.307 377 I HN 0.347 nan 8.210 nan 0.000 0.460 378 A N 5.343 128.088 122.820 -0.125 0.000 2.385 378 A HA 0.753 5.074 4.320 0.001 0.000 0.290 378 A C -1.726 175.788 177.584 -0.116 0.000 1.094 378 A CA -0.427 51.556 52.037 -0.089 0.000 0.729 378 A CB 1.401 20.368 19.000 -0.054 0.000 1.194 378 A HN 0.339 nan 8.150 nan 0.000 0.442 379 V N 2.115 121.961 119.914 -0.113 0.000 2.513 379 V HA 0.666 4.787 4.120 0.001 0.000 0.299 379 V C -0.042 175.937 176.094 -0.191 0.000 1.035 379 V CA -0.376 61.805 62.300 -0.199 0.000 0.889 379 V CB 1.577 33.265 31.823 -0.224 0.000 0.988 379 V HN 0.995 nan 8.190 nan 0.000 0.440 380 E N 1.861 121.862 120.200 -0.332 0.000 2.390 380 E HA 0.515 4.865 4.350 0.001 0.000 0.277 380 E C -1.890 174.438 176.600 -0.454 0.000 0.939 380 E CA -0.616 55.565 56.400 -0.365 0.000 0.769 380 E CB 2.504 32.180 29.700 -0.041 0.000 1.251 380 E HN 0.604 nan 8.360 nan 0.000 0.450 381 W N 0.846 121.832 121.300 -0.523 0.000 2.719 381 W HA 0.495 5.155 4.660 0.000 0.000 0.352 381 W C -0.444 176.073 176.519 -0.005 0.000 1.085 381 W CA -0.139 57.072 57.345 -0.223 0.000 1.187 381 W CB 1.613 30.928 29.460 -0.242 0.000 1.417 381 W HN 0.414 nan 8.180 nan 0.000 0.557 382 E N 0.498 120.928 120.200 0.383 0.000 2.429 382 E HA 0.662 5.013 4.350 0.001 0.000 0.280 382 E C -1.512 175.291 176.600 0.338 0.000 1.068 382 E CA -1.240 55.341 56.400 0.302 0.000 0.837 382 E CB 1.980 31.799 29.700 0.198 0.000 1.357 382 E HN 0.134 nan 8.360 nan 0.000 0.455 383 S N 0.582 116.424 115.700 0.237 0.000 2.535 383 S HA 0.407 4.878 4.470 0.001 0.000 0.272 383 S C -1.092 173.536 174.600 0.045 0.000 1.149 383 S CA -0.601 57.667 58.200 0.113 0.000 0.888 383 S CB 0.481 63.722 63.200 0.069 0.000 1.110 383 S HN 0.683 nan 8.310 nan 0.000 0.463 384 N N 2.362 121.053 118.700 -0.015 0.000 2.721 384 N HA -0.222 4.518 4.740 0.001 0.000 0.249 384 N C 1.006 176.531 175.510 0.025 0.000 1.072 384 N CA 1.500 54.545 53.050 -0.007 0.000 0.710 384 N CB -1.722 36.756 38.487 -0.015 0.000 0.993 384 N HN 1.647 nan 8.380 nan 0.000 0.547 385 G N -1.378 107.448 108.800 0.042 0.000 2.353 385 G HA2 -0.409 3.552 3.960 0.001 0.000 0.258 385 G HA3 -0.409 3.552 3.960 0.001 0.000 0.258 385 G C 0.164 175.102 174.900 0.063 0.000 1.013 385 G CA 1.144 46.274 45.100 0.049 0.000 0.622 385 G HN 0.540 nan 8.290 nan 0.000 0.535 386 Q N 1.710 121.553 119.800 0.071 0.000 2.259 386 Q HA 0.540 4.881 4.340 0.001 0.000 0.246 386 Q C -2.185 173.889 176.000 0.124 0.000 0.920 386 Q CA -2.047 53.806 55.803 0.084 0.000 0.895 386 Q CB 1.325 30.108 28.738 0.075 0.000 1.220 386 Q HN 0.327 nan 8.270 nan 0.000 0.439 387 P HA 0.112 nan 4.420 nan 0.000 0.282 387 P C -0.872 176.547 177.300 0.200 0.000 1.262 387 P CA -0.251 62.953 63.100 0.174 0.000 0.773 387 P CB 0.874 32.667 31.700 0.155 0.000 0.879 388 E N 3.202 123.559 120.200 0.261 0.000 2.259 388 E HA 0.158 4.509 4.350 0.001 0.000 0.281 388 E C 0.479 177.269 176.600 0.317 0.000 1.027 388 E CA -0.246 56.303 56.400 0.247 0.000 0.838 388 E CB 0.806 30.654 29.700 0.246 0.000 1.066 388 E HN 0.374 nan 8.360 nan 0.000 0.401 389 N N 1.566 120.381 118.700 0.191 0.000 2.184 389 N HA -0.040 4.701 4.740 0.001 0.000 0.206 389 N C 0.049 175.522 175.510 -0.062 0.000 1.151 389 N CA 0.069 53.187 53.050 0.113 0.000 0.878 389 N CB 0.320 38.820 38.487 0.022 0.000 1.014 389 N HN 0.464 nan 8.380 nan 0.000 0.512 390 N N 1.144 119.842 118.700 -0.003 0.000 3.254 390 N HA -0.012 4.729 4.740 0.001 0.000 0.308 390 N C -1.069 174.409 175.510 -0.053 0.000 1.281 390 N CA -0.155 52.850 53.050 -0.075 0.000 1.212 390 N CB -0.139 38.305 38.487 -0.072 0.000 1.478 390 N HN 0.139 nan 8.380 nan 0.000 0.548 391 Y N -1.167 119.082 120.300 -0.085 0.000 2.605 391 Y HA 0.622 5.172 4.550 0.001 0.000 0.343 391 Y C -1.248 174.654 175.900 0.004 0.000 1.036 391 Y CA -1.247 56.803 58.100 -0.083 0.000 1.065 391 Y CB 1.240 39.681 38.460 -0.031 0.000 1.288 391 Y HN -0.203 nan 8.280 nan 0.000 0.481 392 K N 2.201 122.748 120.400 0.244 0.000 2.687 392 K HA 0.308 4.628 4.320 0.001 0.000 0.249 392 K C -1.488 175.257 176.600 0.241 0.000 0.994 392 K CA -0.541 55.838 56.287 0.153 0.000 0.913 392 K CB 2.177 34.703 32.500 0.044 0.000 1.202 392 K HN 0.926 nan 8.250 nan 0.000 0.460 393 T N 1.452 116.170 114.554 0.273 0.000 2.909 393 T HA 0.185 4.536 4.350 0.001 0.000 0.289 393 T C 0.820 175.602 174.700 0.138 0.000 1.005 393 T CA -0.405 61.832 62.100 0.228 0.000 1.084 393 T CB 1.162 70.158 68.868 0.213 0.000 0.975 393 T HN 0.616 nan 8.240 nan 0.000 0.509 394 T N 0.674 115.309 114.554 0.136 0.000 2.816 394 T HA 0.529 4.880 4.350 0.001 0.000 0.282 394 T C -2.687 172.038 174.700 0.042 0.000 0.993 394 T CA -1.716 60.435 62.100 0.085 0.000 0.994 394 T CB 0.384 69.315 68.868 0.106 0.000 1.025 394 T HN 0.294 nan 8.240 nan 0.000 0.529 395 P HA 0.433 nan 4.420 nan 0.000 0.284 395 P C -2.779 174.482 177.300 -0.065 0.000 1.258 395 P CA -2.134 60.948 63.100 -0.029 0.000 0.824 395 P CB -0.663 31.012 31.700 -0.041 0.000 1.038 396 P HA -0.054 nan 4.420 nan 0.000 0.259 396 P C -0.607 176.605 177.300 -0.146 0.000 1.163 396 P CA 0.744 63.781 63.100 -0.106 0.000 0.760 396 P CB 0.018 31.546 31.700 -0.286 0.000 0.762 397 V N 4.901 124.675 119.914 -0.233 0.000 2.495 397 V HA 0.237 4.358 4.120 0.001 0.000 0.298 397 V C 0.243 176.393 176.094 0.092 0.000 1.031 397 V CA -0.991 61.176 62.300 -0.221 0.000 0.871 397 V CB 1.762 33.166 31.823 -0.698 0.000 0.988 397 V HN 0.339 nan 8.190 nan 0.000 0.432 398 L N 4.095 125.464 121.223 0.243 0.000 2.410 398 L HA 0.375 4.716 4.340 0.001 0.000 0.273 398 L C 0.173 177.120 176.870 0.129 0.000 1.144 398 L CA 0.789 55.694 54.840 0.109 0.000 0.863 398 L CB 0.371 42.481 42.059 0.084 0.000 1.140 398 L HN 0.675 nan 8.230 nan 0.000 0.463 399 D N 1.323 121.771 120.400 0.080 0.000 2.387 399 D HA 0.139 4.780 4.640 0.001 0.000 0.251 399 D C 0.983 177.283 176.300 -0.000 0.000 1.141 399 D CA 0.479 54.553 54.000 0.123 0.000 0.987 399 D CB 1.882 42.725 40.800 0.073 0.000 1.116 399 D HN 0.673 nan 8.370 nan 0.000 0.491 400 S N 0.165 115.864 115.700 -0.003 0.000 2.474 400 S HA -0.176 4.295 4.470 0.001 0.000 0.235 400 S C 0.885 175.455 174.600 -0.050 0.000 0.997 400 S CA 0.992 59.179 58.200 -0.022 0.000 0.949 400 S CB -0.070 63.120 63.200 -0.017 0.000 0.766 400 S HN 0.542 nan 8.310 nan 0.000 0.517 401 D N 0.117 120.475 120.400 -0.070 0.000 2.358 401 D HA 0.246 4.886 4.640 0.001 0.000 0.224 401 D C 1.291 177.517 176.300 -0.125 0.000 1.123 401 D CA 0.382 54.332 54.000 -0.083 0.000 0.833 401 D CB -0.475 40.282 40.800 -0.072 0.000 0.946 401 D HN 0.518 nan 8.370 nan 0.000 0.505 402 G N 0.212 108.921 108.800 -0.153 0.000 2.162 402 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 402 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 402 G C 0.387 175.086 174.900 -0.335 0.000 0.976 402 G CA 0.631 45.598 45.100 -0.222 0.000 0.655 402 G HN 0.831 nan 8.290 nan 0.000 0.533 403 S N -0.843 114.668 115.700 -0.315 0.000 2.747 403 S HA 0.880 5.351 4.470 0.001 0.000 0.300 403 S C -0.191 174.065 174.600 -0.573 0.000 1.121 403 S CA -0.995 56.992 58.200 -0.355 0.000 0.995 403 S CB 1.930 65.028 63.200 -0.171 0.000 1.113 403 S HN 0.352 nan 8.310 nan 0.000 0.547 404 F N 0.498 120.240 119.950 -0.347 0.000 2.509 404 F HA 0.790 5.318 4.527 0.001 0.000 0.334 404 F C -0.150 175.250 175.800 -0.668 0.000 1.060 404 F CA -0.970 56.697 58.000 -0.556 0.000 0.997 404 F CB 1.608 40.114 39.000 -0.823 0.000 1.271 404 F HN 0.781 nan 8.300 nan 0.000 0.488 405 F N 1.193 121.013 119.950 -0.217 0.000 2.688 405 F HA 0.741 5.269 4.527 0.001 0.000 0.308 405 F C -2.193 173.694 175.800 0.146 0.000 1.117 405 F CA -1.300 56.702 58.000 0.005 0.000 0.976 405 F CB 0.932 39.901 39.000 -0.052 0.000 1.291 405 F HN 0.398 nan 8.300 nan 0.000 0.439 406 L N 0.650 121.984 121.223 0.184 0.000 2.332 406 L HA 0.852 5.192 4.340 0.001 0.000 0.242 406 L C -2.083 174.817 176.870 0.050 0.000 1.127 406 L CA -1.516 53.337 54.840 0.021 0.000 0.948 406 L CB 1.320 43.442 42.059 0.105 0.000 1.553 406 L HN 0.750 nan 8.230 nan 0.000 0.419 407 Y N -1.223 119.177 120.300 0.167 0.000 2.544 407 Y HA 0.709 5.259 4.550 0.001 0.000 0.342 407 Y C -0.579 175.415 175.900 0.156 0.000 1.062 407 Y CA -0.547 57.663 58.100 0.183 0.000 1.023 407 Y CB 2.521 41.099 38.460 0.196 0.000 1.308 407 Y HN 0.739 nan 8.280 nan 0.000 0.457 408 S N 2.826 118.752 115.700 0.376 0.000 2.605 408 S HA 0.451 4.922 4.470 0.001 0.000 0.308 408 S C -1.366 173.539 174.600 0.509 0.000 1.113 408 S CA -0.789 57.651 58.200 0.399 0.000 1.049 408 S CB 0.542 63.934 63.200 0.320 0.000 1.001 408 S HN 0.589 nan 8.310 nan 0.000 0.480 409 K N 4.713 125.310 120.400 0.329 0.000 2.316 409 K HA 0.441 4.762 4.320 0.001 0.000 0.267 409 K C -1.042 175.510 176.600 -0.080 0.000 1.025 409 K CA -0.750 55.605 56.287 0.113 0.000 0.896 409 K CB 0.690 33.214 32.500 0.038 0.000 1.124 409 K HN 0.549 nan 8.250 nan 0.000 0.451 410 L N 3.706 124.605 121.223 -0.540 0.000 2.289 410 L HA 0.391 4.731 4.340 0.001 0.000 0.285 410 L C -0.844 175.680 176.870 -0.577 0.000 1.049 410 L CA 0.449 54.781 54.840 -0.847 0.000 0.804 410 L CB 1.740 42.629 42.059 -1.951 0.000 1.195 410 L HN 0.516 nan 8.230 nan 0.000 0.428 411 T N 5.582 119.909 114.554 -0.379 0.000 2.770 411 T HA 0.658 5.009 4.350 0.001 0.000 0.283 411 T C -0.483 174.049 174.700 -0.281 0.000 0.988 411 T CA -0.243 61.679 62.100 -0.296 0.000 0.957 411 T CB 1.076 69.836 68.868 -0.180 0.000 0.930 411 T HN 0.648 nan 8.240 nan 0.000 0.443 412 V N 0.399 120.140 119.914 -0.288 0.000 3.141 412 V HA 0.711 4.831 4.120 0.001 0.000 0.312 412 V C -0.930 175.112 176.094 -0.087 0.000 1.157 412 V CA -1.257 60.925 62.300 -0.197 0.000 1.041 412 V CB 2.047 33.699 31.823 -0.285 0.000 1.071 412 V HN 0.531 nan 8.190 nan 0.000 0.441 413 D N 1.460 121.858 120.400 -0.003 0.000 2.383 413 D HA 0.218 4.859 4.640 0.001 0.000 0.252 413 D C 0.886 177.241 176.300 0.093 0.000 1.166 413 D CA 0.224 54.247 54.000 0.037 0.000 0.879 413 D CB 1.773 42.606 40.800 0.056 0.000 1.164 413 D HN 0.795 nan 8.370 nan 0.000 0.462 414 K N 1.632 122.082 120.400 0.084 0.000 2.077 414 K HA -0.266 4.055 4.320 0.001 0.000 0.213 414 K C 1.849 178.564 176.600 0.191 0.000 1.051 414 K CA 1.933 58.310 56.287 0.151 0.000 0.929 414 K CB 0.040 32.602 32.500 0.103 0.000 0.715 414 K HN 0.468 nan 8.250 nan 0.000 0.451 415 S N 0.648 116.422 115.700 0.123 0.000 2.368 415 S HA -0.248 4.222 4.470 0.001 0.000 0.226 415 S C 1.950 176.627 174.600 0.129 0.000 1.044 415 S CA 1.453 59.714 58.200 0.102 0.000 1.062 415 S CB -0.594 62.648 63.200 0.071 0.000 0.931 415 S HN 0.387 nan 8.310 nan 0.000 0.440 416 R N -0.326 120.280 120.500 0.178 0.000 2.096 416 R HA -0.051 4.290 4.340 0.001 0.000 0.235 416 R C 2.255 178.756 176.300 0.336 0.000 1.127 416 R CA 1.505 57.748 56.100 0.238 0.000 0.968 416 R CB -0.411 30.080 30.300 0.319 0.000 0.861 416 R HN 0.750 nan 8.270 nan 0.000 0.440 417 W N 1.858 123.263 121.300 0.174 0.000 2.418 417 W HA -0.200 4.460 4.660 -0.000 0.000 0.319 417 W C 1.618 178.209 176.519 0.120 0.000 1.183 417 W CA 1.101 58.563 57.345 0.195 0.000 1.327 417 W CB -0.246 29.273 29.460 0.099 0.000 1.163 417 W HN 0.101 nan 8.180 nan 0.000 0.479 418 Q N 0.348 120.123 119.800 -0.043 0.000 2.308 418 Q HA -0.311 4.029 4.340 0.001 0.000 0.209 418 Q C 2.087 177.980 176.000 -0.178 0.000 0.985 418 Q CA 1.770 57.461 55.803 -0.186 0.000 0.881 418 Q CB -0.294 28.448 28.738 0.006 0.000 0.917 418 Q HN 0.395 nan 8.270 nan 0.000 0.443 419 Q N -0.981 118.762 119.800 -0.096 0.000 2.515 419 Q HA -0.015 4.325 4.340 0.001 0.000 0.212 419 Q C 0.713 176.631 176.000 -0.137 0.000 0.970 419 Q CA 0.689 56.443 55.803 -0.080 0.000 0.941 419 Q CB 0.098 28.823 28.738 -0.022 0.000 0.998 419 Q HN 0.495 nan 8.270 nan 0.000 0.518 420 G N 0.521 109.172 108.800 -0.248 0.000 2.143 420 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 420 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 420 G C -0.156 174.607 174.900 -0.229 0.000 0.991 420 G CA 0.184 45.108 45.100 -0.292 0.000 0.689 420 G HN 0.369 nan 8.290 nan 0.000 0.522 421 N N -0.652 117.934 118.700 -0.190 0.000 2.344 421 N HA 0.280 5.020 4.740 0.001 0.000 0.236 421 N C 0.205 175.489 175.510 -0.377 0.000 1.279 421 N CA 0.412 53.299 53.050 -0.272 0.000 0.882 421 N CB 1.271 39.568 38.487 -0.316 0.000 1.110 421 N HN 0.094 nan 8.380 nan 0.000 0.436 422 V N 2.746 122.406 119.914 -0.423 0.000 2.417 422 V HA 0.420 4.541 4.120 0.001 0.000 0.291 422 V C -0.519 175.338 176.094 -0.394 0.000 1.024 422 V CA -0.450 61.690 62.300 -0.267 0.000 0.861 422 V CB 0.463 32.235 31.823 -0.085 0.000 0.985 422 V HN 0.396 nan 8.190 nan 0.000 0.436 423 F N 1.978 122.073 119.950 0.242 0.000 2.507 423 F HA 0.699 5.226 4.527 0.001 0.000 0.327 423 F C 0.572 176.549 175.800 0.296 0.000 1.068 423 F CA -0.462 57.706 58.000 0.281 0.000 0.965 423 F CB 2.224 41.415 39.000 0.319 0.000 1.192 423 F HN 0.328 nan 8.300 nan 0.000 0.476 424 S N 0.762 116.749 115.700 0.478 0.000 2.571 424 S HA 0.344 4.815 4.470 0.001 0.000 0.284 424 S C -1.446 173.201 174.600 0.079 0.000 1.128 424 S CA -0.703 57.644 58.200 0.245 0.000 0.970 424 S CB 1.648 64.932 63.200 0.140 0.000 1.039 424 S HN 0.800 nan 8.310 nan 0.000 0.485 425 c N 4.666 123.095 118.600 -0.284 0.000 2.255 425 c HA 0.725 5.296 4.570 0.001 0.000 0.326 425 c C 0.308 174.098 174.090 -0.501 0.000 1.258 425 c CA -0.447 55.398 56.329 -0.806 0.000 1.676 425 c CB -1.473 40.292 42.510 -1.241 0.000 2.314 425 c HN 0.853 nan 8.230 nan 0.000 0.509 426 S N 4.991 120.440 115.700 -0.418 0.000 2.525 426 S HA 0.782 5.253 4.470 0.001 0.000 0.290 426 S C -0.697 173.683 174.600 -0.368 0.000 1.152 426 S CA -0.684 57.297 58.200 -0.365 0.000 1.072 426 S CB 1.549 64.702 63.200 -0.078 0.000 1.027 426 S HN 0.714 nan 8.310 nan 0.000 0.500 427 V N 3.062 122.721 119.914 -0.424 0.000 2.656 427 V HA 0.501 4.622 4.120 0.001 0.000 0.307 427 V C -0.657 175.314 176.094 -0.204 0.000 1.051 427 V CA -0.623 61.491 62.300 -0.310 0.000 0.893 427 V CB 1.717 33.335 31.823 -0.342 0.000 0.999 427 V HN 0.939 nan 8.190 nan 0.000 0.426 428 M N 4.404 123.953 119.600 -0.085 0.000 2.181 428 M HA 0.579 5.059 4.480 0.001 0.000 0.323 428 M C -0.948 175.358 176.300 0.009 0.000 1.004 428 M CA -0.098 55.220 55.300 0.029 0.000 0.941 428 M CB 1.328 33.969 32.600 0.069 0.000 1.579 428 M HN 0.859 nan 8.290 nan 0.000 0.427 429 H N -0.073 118.957 119.070 -0.065 0.000 3.046 429 H HA 0.203 4.760 4.556 0.001 0.000 0.361 429 H C 0.250 175.553 175.328 -0.041 0.000 1.235 429 H CA -0.501 55.494 56.048 -0.090 0.000 1.146 429 H CB 1.603 31.294 29.762 -0.118 0.000 1.859 429 H HN 0.772 nan 8.280 nan 0.000 0.548 430 E N 2.408 122.383 120.200 -0.376 0.000 2.153 430 E HA -0.104 4.247 4.350 0.001 0.000 0.194 430 E C 0.922 177.701 176.600 0.298 0.000 0.988 430 E CA 1.192 57.490 56.400 -0.171 0.000 0.811 430 E CB -0.019 29.539 29.700 -0.236 0.000 0.746 430 E HN 0.507 nan 8.360 nan 0.000 0.466 431 A N 1.067 124.201 122.820 0.523 0.000 2.259 431 A HA 0.234 4.554 4.320 0.001 0.000 0.208 431 A C 0.693 178.436 177.584 0.265 0.000 1.201 431 A CA -0.113 52.153 52.037 0.382 0.000 0.824 431 A CB -0.189 19.028 19.000 0.361 0.000 0.838 431 A HN 0.216 nan 8.150 nan 0.000 0.485 432 L N -0.130 121.262 121.223 0.281 0.000 2.309 432 L HA 0.292 4.633 4.340 0.001 0.000 0.282 432 L C 0.333 177.313 176.870 0.183 0.000 1.036 432 L CA -1.072 53.878 54.840 0.184 0.000 0.806 432 L CB 1.183 43.325 42.059 0.139 0.000 1.220 432 L HN 0.464 nan 8.230 nan 0.000 0.429 433 H N 3.620 122.731 119.070 0.069 0.000 3.034 433 H HA -0.031 4.525 4.556 0.001 0.000 0.324 433 H C 0.596 175.940 175.328 0.027 0.000 1.015 433 H CA 1.126 57.194 56.048 0.033 0.000 1.429 433 H CB 0.092 29.867 29.762 0.021 0.000 1.429 433 H HN 0.666 nan 8.280 nan 0.000 0.585 434 N N 2.879 121.259 118.700 -0.534 0.000 2.800 434 N HA -0.289 4.451 4.740 0.001 0.000 0.250 434 N C -0.605 174.847 175.510 -0.097 0.000 1.078 434 N CA 0.755 53.577 53.050 -0.381 0.000 0.804 434 N CB -1.260 37.111 38.487 -0.193 0.000 1.135 434 N HN 0.957 nan 8.380 nan 0.000 0.565 435 H N -3.303 115.778 119.070 0.018 0.000 2.884 435 H HA -0.253 4.304 4.556 0.001 0.000 0.289 435 H C -0.564 174.854 175.328 0.150 0.000 1.142 435 H CA 1.381 57.473 56.048 0.072 0.000 1.158 435 H CB -1.204 28.585 29.762 0.046 0.000 1.325 435 H HN 0.579 nan 8.280 nan 0.000 0.366 436 Y N -0.673 119.680 120.300 0.088 0.000 2.558 436 Y HA 0.513 5.064 4.550 0.001 0.000 0.333 436 Y C -0.869 175.042 175.900 0.019 0.000 1.125 436 Y CA -0.142 57.979 58.100 0.036 0.000 1.039 436 Y CB 2.362 40.835 38.460 0.021 0.000 1.331 436 Y HN 0.101 nan 8.280 nan 0.000 0.456 437 T N 4.025 118.043 114.554 -0.892 0.000 2.802 437 T HA 0.420 4.770 4.350 0.001 0.000 0.311 437 T C -2.126 172.056 174.700 -0.864 0.000 1.405 437 T CA -0.521 61.183 62.100 -0.660 0.000 1.016 437 T CB 1.939 70.629 68.868 -0.297 0.000 1.352 437 T HN 0.832 nan 8.240 nan 0.000 0.498 438 Q N 1.199 120.724 119.800 -0.459 0.000 2.456 438 Q HA 0.753 5.093 4.340 0.001 0.000 0.284 438 Q C -2.032 173.863 176.000 -0.174 0.000 1.061 438 Q CA -0.847 54.769 55.803 -0.312 0.000 0.799 438 Q CB 1.790 30.441 28.738 -0.145 0.000 1.445 438 Q HN 0.391 nan 8.270 nan 0.000 0.411 439 K N 0.504 120.821 120.400 -0.139 0.000 2.581 439 K HA 0.470 4.791 4.320 0.001 0.000 0.249 439 K C -1.571 175.032 176.600 0.005 0.000 0.966 439 K CA -0.226 56.022 56.287 -0.065 0.000 0.811 439 K CB 2.394 34.837 32.500 -0.094 0.000 1.223 439 K HN 0.563 nan 8.250 nan 0.000 0.438 440 S N 1.846 117.586 115.700 0.067 0.000 2.652 440 S HA 0.703 5.173 4.470 0.001 0.000 0.270 440 S C -1.235 173.490 174.600 0.209 0.000 1.243 440 S CA -0.596 57.688 58.200 0.140 0.000 0.999 440 S CB 0.662 63.930 63.200 0.113 0.000 0.973 440 S HN 0.460 nan 8.310 nan 0.000 0.544 441 L N 1.873 123.288 121.223 0.319 0.000 2.543 441 L HA 0.677 5.018 4.340 0.001 0.000 0.265 441 L C -0.694 176.519 176.870 0.571 0.000 0.945 441 L CA 0.221 55.315 54.840 0.424 0.000 0.869 441 L CB 1.439 43.781 42.059 0.473 0.000 1.294 441 L HN 0.812 nan 8.230 nan 0.000 0.405 442 S N 3.350 119.351 115.700 0.501 0.000 2.800 442 S HA 0.692 5.162 4.470 0.001 0.000 0.293 442 S C -1.661 172.865 174.600 -0.124 0.000 1.209 442 S CA -0.865 57.444 58.200 0.183 0.000 0.884 442 S CB 0.957 64.156 63.200 -0.001 0.000 1.244 442 S HN 0.666 nan 8.310 nan 0.000 0.540 443 L N 2.408 123.293 121.223 -0.564 0.000 2.277 443 L HA 0.621 4.961 4.340 0.001 0.000 0.284 443 L C 0.323 177.078 176.870 -0.191 0.000 1.028 443 L CA 0.228 54.810 54.840 -0.429 0.000 0.835 443 L CB 0.795 42.411 42.059 -0.737 0.000 1.215 443 L HN 0.831 nan 8.230 nan 0.000 0.425 444 S N 0.000 115.659 115.700 -0.068 0.000 2.498 444 S HA 0.000 4.471 4.470 0.001 0.000 0.327 444 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 444 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517