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 3g4g_1_B DATA FIRST_RESID 191 DATA SEQUENCE NQVSEFISNT FLDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXDVLAK ELEDVNKWGL HVFRIAELSG NRPLTVIMHT DATA SEQUENCE IFQERDLLKT FKIPVDTLIT YLMTLEDHYH ADVAYHNNIH AADVVQSTHV DATA SEQUENCE LLSTPALEAV FTDLEILAAI FASAIHDVDH PGVSNQFLIN TNSELALMYN DATA SEQUENCE DSSVLENHHL AVGFKLLQEE NCDIFQNLTK KQRQSLRKMV IDIVLATDMS DATA SEQUENCE KHMNLLADLK TMVETKKVTS SGVLLLDNYS DRIQVLQNMV HCADLSNPTK DATA SEQUENCE PLQLYRQWTD RIMEEFFRQG DRERERGMEI SPMCDKHNAS VEKSQVGFID DATA SEQUENCE YIVHPLWETW ADLVHPDAQD ILDTLEDNRE WYQSTIPQ 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 191 N HA 0.000 nan 4.740 nan 0.000 0.220 191 N C 0.000 175.535 175.510 0.042 0.000 1.280 191 N CA 0.000 53.069 53.050 0.032 0.000 0.885 191 N CB 0.000 38.503 38.487 0.027 0.000 1.341 192 Q N 1.482 121.311 119.800 0.049 0.000 2.435 192 Q HA 0.041 4.380 4.340 -0.001 0.000 0.207 192 Q C 0.611 176.669 176.000 0.097 0.000 0.956 192 Q CA 0.879 56.723 55.803 0.067 0.000 0.917 192 Q CB 0.267 29.041 28.738 0.059 0.000 0.997 192 Q HN 0.407 nan 8.270 nan 0.000 0.497 193 V N 0.694 120.655 119.914 0.080 0.000 2.446 193 V HA -0.183 3.936 4.120 -0.001 0.000 0.244 193 V C 2.447 178.620 176.094 0.132 0.000 1.039 193 V CA 1.557 63.921 62.300 0.107 0.000 1.045 193 V CB -0.163 31.705 31.823 0.075 0.000 0.681 193 V HN 0.466 nan 8.190 nan 0.000 0.459 194 S N -0.124 115.611 115.700 0.058 0.000 2.353 194 S HA -0.268 4.201 4.470 -0.001 0.000 0.222 194 S C 2.003 176.634 174.600 0.051 0.000 1.035 194 S CA 2.095 60.302 58.200 0.011 0.000 1.025 194 S CB -0.275 62.918 63.200 -0.012 0.000 0.902 194 S HN 0.676 nan 8.310 nan 0.000 0.440 195 E N -0.639 119.602 120.200 0.067 0.000 2.110 195 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 195 E C 1.797 178.439 176.600 0.070 0.000 0.988 195 E CA 1.228 57.662 56.400 0.057 0.000 0.804 195 E CB -0.272 29.461 29.700 0.055 0.000 0.745 195 E HN 0.708 nan 8.360 nan 0.000 0.458 196 F N 1.144 121.086 119.950 -0.014 0.000 2.102 196 F HA -0.181 4.347 4.527 0.001 0.000 0.298 196 F C 2.032 177.840 175.800 0.014 0.000 1.105 196 F CA 1.304 59.282 58.000 -0.036 0.000 1.239 196 F CB -0.005 38.978 39.000 -0.027 0.000 0.991 196 F HN -0.093 nan 8.300 nan 0.000 0.474 197 I N -0.131 120.555 120.570 0.194 0.000 2.353 197 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 197 I C 2.458 178.660 176.117 0.142 0.000 1.119 197 I CA 1.424 62.894 61.300 0.283 0.000 1.417 197 I CB -0.417 37.766 38.000 0.306 0.000 1.078 197 I HN 0.294 nan 8.210 nan 0.000 0.421 198 S N -0.311 115.417 115.700 0.047 0.000 2.527 198 S HA 0.050 4.519 4.470 -0.001 0.000 0.222 198 S C 1.384 175.960 174.600 -0.040 0.000 0.985 198 S CA 0.280 58.497 58.200 0.029 0.000 0.921 198 S CB -0.168 63.045 63.200 0.023 0.000 0.772 198 S HN 0.385 nan 8.310 nan 0.000 0.529 199 N N 0.483 119.104 118.700 -0.131 0.000 2.205 199 N HA 0.198 4.937 4.740 -0.001 0.000 0.201 199 N C 0.384 175.711 175.510 -0.305 0.000 1.128 199 N CA 0.520 53.466 53.050 -0.173 0.000 0.867 199 N CB 0.816 39.215 38.487 -0.146 0.000 0.996 199 N HN 0.428 nan 8.380 nan 0.000 0.503 200 T N -1.241 113.039 114.554 -0.457 0.000 3.058 200 T HA 0.245 4.594 4.350 -0.001 0.000 0.247 200 T C 0.930 175.238 174.700 -0.652 0.000 0.987 200 T CA 0.168 61.811 62.100 -0.761 0.000 1.062 200 T CB 0.225 68.191 68.868 -1.503 0.000 1.048 200 T HN 0.055 nan 8.240 nan 0.000 0.468 201 F N 1.136 121.039 119.950 -0.078 0.000 2.678 201 F HA 0.503 5.029 4.527 -0.001 0.000 0.305 201 F C 0.316 176.175 175.800 0.098 0.000 1.090 201 F CA -0.340 57.688 58.000 0.046 0.000 1.272 201 F CB 0.362 39.385 39.000 0.038 0.000 1.060 201 F HN -0.060 nan 8.300 nan 0.000 0.576 202 L N -0.925 120.388 121.223 0.149 0.000 2.303 202 L HA 0.570 4.909 4.340 -0.001 0.000 0.266 202 L C -0.698 176.202 176.870 0.049 0.000 1.011 202 L CA -1.061 53.847 54.840 0.114 0.000 0.818 202 L CB 1.372 43.486 42.059 0.092 0.000 1.326 202 L HN -0.234 nan 8.230 nan 0.000 0.435 257 V N 0.839 120.757 119.914 0.007 0.000 2.343 257 V HA -0.060 4.060 4.120 -0.001 0.000 0.247 257 V C 2.710 178.810 176.094 0.010 0.000 1.051 257 V CA 1.946 64.252 62.300 0.009 0.000 1.036 257 V CB -0.192 31.637 31.823 0.009 0.000 0.654 257 V HN 0.585 nan 8.190 nan 0.000 0.451 258 L N 1.259 122.487 121.223 0.007 0.000 2.012 258 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 258 L C 2.425 179.299 176.870 0.008 0.000 1.073 258 L CA 2.541 57.385 54.840 0.006 0.000 0.748 258 L CB -1.089 40.972 42.059 0.002 0.000 0.891 258 L HN 0.224 nan 8.230 nan 0.000 0.431 259 A N -0.867 121.959 122.820 0.010 0.000 1.972 259 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 259 A C 2.287 179.877 177.584 0.009 0.000 1.169 259 A CA 1.885 53.930 52.037 0.013 0.000 0.635 259 A CB -0.460 18.550 19.000 0.016 0.000 0.810 259 A HN 0.564 nan 8.150 nan 0.000 0.446 260 K N -0.481 119.923 120.400 0.007 0.000 2.076 260 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 260 K C 1.954 178.552 176.600 -0.003 0.000 1.051 260 K CA 1.074 57.363 56.287 0.004 0.000 0.949 260 K CB -0.100 32.404 32.500 0.008 0.000 0.726 260 K HN 0.329 nan 8.250 nan 0.000 0.443 261 E N 1.181 121.381 120.200 0.001 0.000 2.085 261 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 261 E C 1.977 178.560 176.600 -0.028 0.000 0.994 261 E CA 1.107 57.501 56.400 -0.009 0.000 0.801 261 E CB -0.140 29.567 29.700 0.013 0.000 0.743 261 E HN 0.312 nan 8.360 nan 0.000 0.453 262 L N 0.804 122.018 121.223 -0.015 0.000 2.362 262 L HA -0.129 4.210 4.340 -0.001 0.000 0.219 262 L C 2.123 178.983 176.870 -0.016 0.000 1.134 262 L CA 0.633 55.463 54.840 -0.017 0.000 0.807 262 L CB -0.276 41.782 42.059 -0.002 0.000 0.927 262 L HN 0.098 nan 8.230 nan 0.000 0.447 263 E N -0.011 120.182 120.200 -0.012 0.000 2.265 263 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 263 E C 0.857 177.451 176.600 -0.009 0.000 0.996 263 E CA 0.706 57.102 56.400 -0.006 0.000 0.832 263 E CB 0.055 29.754 29.700 -0.002 0.000 0.756 263 E HN 0.449 nan 8.360 nan 0.000 0.491 264 D N 0.213 120.594 120.400 -0.033 0.000 2.352 264 D HA -0.064 4.575 4.640 -0.001 0.000 0.232 264 D C 1.518 177.809 176.300 -0.015 0.000 1.055 264 D CA 0.096 54.070 54.000 -0.043 0.000 0.891 264 D CB 0.291 41.020 40.800 -0.118 0.000 0.897 264 D HN -0.002 nan 8.370 nan 0.000 0.529 265 V N 0.977 120.888 119.914 -0.005 0.000 2.828 265 V HA -0.201 3.919 4.120 -0.001 0.000 0.260 265 V C 1.011 177.168 176.094 0.104 0.000 1.101 265 V CA 1.457 63.756 62.300 -0.002 0.000 1.123 265 V CB -0.185 31.602 31.823 -0.060 0.000 0.704 265 V HN 0.160 nan 8.190 nan 0.000 0.493 266 N N -0.095 118.686 118.700 0.136 0.000 2.270 266 N HA 0.150 4.889 4.740 -0.001 0.000 0.198 266 N C 0.179 175.778 175.510 0.148 0.000 1.117 266 N CA 0.188 53.358 53.050 0.200 0.000 0.845 266 N CB 0.341 38.925 38.487 0.162 0.000 0.980 266 N HN 0.502 nan 8.380 nan 0.000 0.486 267 K N -0.352 120.116 120.400 0.113 0.000 2.156 267 K HA 0.204 4.523 4.320 -0.001 0.000 0.254 267 K C -0.615 176.083 176.600 0.163 0.000 0.950 267 K CA -0.684 55.674 56.287 0.119 0.000 0.849 267 K CB 1.776 34.307 32.500 0.051 0.000 1.100 267 K HN 0.063 nan 8.250 nan 0.000 0.434 268 W N 2.721 124.015 121.300 -0.009 0.000 2.485 268 W HA 0.221 4.880 4.660 -0.002 0.000 0.315 268 W C 0.147 176.654 176.519 -0.020 0.000 1.304 268 W CA 0.769 58.102 57.345 -0.020 0.000 1.345 268 W CB 0.487 29.924 29.460 -0.039 0.000 1.368 268 W HN 0.934 nan 8.180 nan 0.000 0.497 269 G N 4.566 113.243 108.800 -0.205 0.000 2.141 269 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.164 269 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.164 269 G C -0.424 174.428 174.900 -0.080 0.000 1.009 269 G CA -0.381 44.656 45.100 -0.106 0.000 0.677 269 G HN 0.557 nan 8.290 nan 0.000 0.508 270 L N 1.629 122.775 121.223 -0.127 0.000 2.605 270 L HA 0.218 4.557 4.340 -0.001 0.000 0.296 270 L C 0.533 177.373 176.870 -0.049 0.000 1.255 270 L CA 0.186 54.936 54.840 -0.151 0.000 0.879 270 L CB 0.117 42.105 42.059 -0.119 0.000 1.124 270 L HN 0.319 nan 8.230 nan 0.000 0.507 271 H N 5.260 124.292 119.070 -0.064 0.000 2.855 271 H HA 0.121 4.676 4.556 -0.001 0.000 0.238 271 H C 1.080 176.345 175.328 -0.104 0.000 1.847 271 H CA 0.058 56.072 56.048 -0.057 0.000 1.368 271 H CB 0.232 29.982 29.762 -0.021 0.000 1.758 271 H HN 0.568 nan 8.280 nan 0.000 0.546 272 V N 1.608 121.458 119.914 -0.106 0.000 2.548 272 V HA -0.203 3.917 4.120 -0.001 0.000 0.249 272 V C 1.445 177.361 176.094 -0.296 0.000 1.055 272 V CA 1.411 63.566 62.300 -0.241 0.000 1.065 272 V CB -0.441 31.188 31.823 -0.324 0.000 0.681 272 V HN 0.376 nan 8.190 nan 0.000 0.462 273 F N 0.437 120.327 119.950 -0.100 0.000 2.146 273 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 273 F C 2.580 178.323 175.800 -0.095 0.000 1.096 273 F CA 1.508 59.418 58.000 -0.150 0.000 1.275 273 F CB -0.745 38.113 39.000 -0.236 0.000 1.008 273 F HN 0.024 nan 8.300 nan 0.000 0.480 274 R N 0.340 120.901 120.500 0.102 0.000 2.081 274 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 274 R C 2.256 178.573 176.300 0.029 0.000 1.131 274 R CA 1.532 57.664 56.100 0.054 0.000 0.960 274 R CB -0.687 29.651 30.300 0.064 0.000 0.856 274 R HN 0.323 nan 8.270 nan 0.000 0.436 275 I N 0.480 121.058 120.570 0.013 0.000 2.286 275 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 275 I C 2.585 178.691 176.117 -0.018 0.000 1.115 275 I CA 1.079 62.373 61.300 -0.010 0.000 1.392 275 I CB -0.407 37.574 38.000 -0.032 0.000 1.065 275 I HN 0.190 nan 8.210 nan 0.000 0.418 276 A N 0.795 123.603 122.820 -0.021 0.000 1.858 276 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 276 A C 2.185 179.767 177.584 -0.004 0.000 1.190 276 A CA 1.831 53.860 52.037 -0.014 0.000 0.617 276 A CB -0.630 18.372 19.000 0.004 0.000 0.827 276 A HN 0.424 nan 8.150 nan 0.000 0.443 277 E N -0.073 120.131 120.200 0.007 0.000 2.023 277 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 277 E C 1.983 178.580 176.600 -0.005 0.000 1.003 277 E CA 1.464 57.864 56.400 -0.000 0.000 0.809 277 E CB -0.380 29.320 29.700 0.000 0.000 0.755 277 E HN 0.593 nan 8.360 nan 0.000 0.449 278 L N 1.017 122.239 121.223 -0.002 0.000 2.127 278 L HA -0.154 4.186 4.340 -0.001 0.000 0.211 278 L C 2.465 179.329 176.870 -0.009 0.000 1.089 278 L CA 1.296 56.134 54.840 -0.004 0.000 0.757 278 L CB -0.487 41.573 42.059 0.002 0.000 0.899 278 L HN 0.209 nan 8.230 nan 0.000 0.434 279 S N -0.775 114.917 115.700 -0.012 0.000 2.593 279 S HA 0.139 4.608 4.470 -0.001 0.000 0.217 279 S C 1.390 175.979 174.600 -0.019 0.000 0.966 279 S CA 0.245 58.434 58.200 -0.018 0.000 0.914 279 S CB 0.161 63.347 63.200 -0.024 0.000 0.776 279 S HN 0.510 nan 8.310 nan 0.000 0.523 280 G N 2.090 110.880 108.800 -0.015 0.000 2.314 280 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.292 280 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.292 280 G C 0.176 175.067 174.900 -0.015 0.000 1.059 280 G CA 0.128 45.219 45.100 -0.015 0.000 0.982 280 G HN 0.988 nan 8.290 nan 0.000 0.505 281 N N -1.291 117.400 118.700 -0.014 0.000 2.756 281 N HA -0.186 4.554 4.740 -0.001 0.000 0.248 281 N C 0.656 176.153 175.510 -0.020 0.000 1.062 281 N CA 1.643 54.685 53.050 -0.013 0.000 0.696 281 N CB -0.650 37.834 38.487 -0.005 0.000 0.946 281 N HN 0.835 nan 8.380 nan 0.000 0.548 282 R N -0.461 120.021 120.500 -0.029 0.000 2.772 282 R HA 0.187 4.526 4.340 -0.001 0.000 0.358 282 R C -1.808 174.463 176.300 -0.048 0.000 1.143 282 R CA -0.920 55.157 56.100 -0.038 0.000 1.153 282 R CB 0.948 31.226 30.300 -0.037 0.000 1.329 282 R HN 0.255 nan 8.270 nan 0.000 0.615 283 P HA -0.195 nan 4.420 nan 0.000 0.215 283 P C 1.398 178.650 177.300 -0.080 0.000 1.157 283 P CA 0.848 63.906 63.100 -0.070 0.000 0.868 283 P CB 0.363 32.009 31.700 -0.089 0.000 0.788 284 L N -0.283 120.879 121.223 -0.102 0.000 2.046 284 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 284 L C 2.273 179.109 176.870 -0.056 0.000 1.077 284 L CA 2.224 57.001 54.840 -0.105 0.000 0.747 284 L CB -1.736 40.226 42.059 -0.162 0.000 0.896 284 L HN -0.073 nan 8.230 nan 0.000 0.432 285 T N -0.777 113.745 114.554 -0.052 0.000 2.708 285 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 285 T C 1.893 176.590 174.700 -0.006 0.000 1.037 285 T CA 2.099 64.176 62.100 -0.039 0.000 1.146 285 T CB -0.531 68.305 68.868 -0.055 0.000 0.865 285 T HN 0.406 nan 8.240 nan 0.000 0.435 286 V N -0.414 119.494 119.914 -0.009 0.000 2.591 286 V HA 0.089 4.209 4.120 -0.001 0.000 0.249 286 V C 2.196 178.322 176.094 0.054 0.000 1.053 286 V CA 0.996 63.311 62.300 0.026 0.000 1.068 286 V CB -0.903 30.919 31.823 -0.001 0.000 0.689 286 V HN 0.430 nan 8.190 nan 0.000 0.462 287 I N -0.455 120.120 120.570 0.009 0.000 2.202 287 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 287 I C 2.869 179.001 176.117 0.025 0.000 1.091 287 I CA 1.804 63.098 61.300 -0.009 0.000 1.368 287 I CB -0.312 37.660 38.000 -0.047 0.000 1.058 287 I HN 0.220 nan 8.210 nan 0.000 0.410 288 M N -0.288 119.345 119.600 0.055 0.000 2.108 288 M HA -0.277 4.202 4.480 -0.001 0.000 0.261 288 M C 2.474 178.886 176.300 0.187 0.000 1.066 288 M CA 1.972 57.352 55.300 0.134 0.000 1.107 288 M CB -1.349 31.293 32.600 0.070 0.000 1.356 288 M HN 0.348 nan 8.290 nan 0.000 0.406 289 H N -0.179 118.901 119.070 0.016 0.000 2.395 289 H HA -0.056 4.500 4.556 -0.001 0.000 0.299 289 H C 1.742 177.116 175.328 0.078 0.000 1.070 289 H CA 2.217 58.279 56.048 0.022 0.000 1.356 289 H CB 0.116 29.865 29.762 -0.021 0.000 1.401 289 H HN 0.244 nan 8.280 nan 0.000 0.524 290 T N 0.653 115.232 114.554 0.042 0.000 2.708 290 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 290 T C 2.127 176.787 174.700 -0.067 0.000 1.037 290 T CA 1.636 63.714 62.100 -0.037 0.000 1.146 290 T CB -0.232 68.629 68.868 -0.012 0.000 0.865 290 T HN 0.309 nan 8.240 nan 0.000 0.435 291 I N -0.090 120.453 120.570 -0.045 0.000 2.286 291 I HA -0.123 4.046 4.170 -0.001 0.000 0.248 291 I C 1.979 178.116 176.117 0.033 0.000 1.115 291 I CA 1.282 62.520 61.300 -0.103 0.000 1.392 291 I CB -0.294 37.629 38.000 -0.128 0.000 1.065 291 I HN 0.158 nan 8.210 nan 0.000 0.418 292 F N 0.850 120.760 119.950 -0.067 0.000 2.206 292 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 292 F C 2.716 178.478 175.800 -0.063 0.000 1.090 292 F CA 1.171 59.158 58.000 -0.022 0.000 1.323 292 F CB -0.463 38.535 39.000 -0.003 0.000 1.028 292 F HN 0.049 nan 8.300 nan 0.000 0.492 293 Q N 0.211 120.015 119.800 0.007 0.000 2.020 293 Q HA -0.242 4.097 4.340 -0.001 0.000 0.202 293 Q C 2.212 178.202 176.000 -0.017 0.000 0.982 293 Q CA 1.883 57.649 55.803 -0.062 0.000 0.838 293 Q CB -0.753 27.876 28.738 -0.182 0.000 0.899 293 Q HN 0.524 nan 8.270 nan 0.000 0.423 294 E N 0.922 121.115 120.200 -0.013 0.000 2.153 294 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 294 E C 1.440 178.065 176.600 0.042 0.000 0.988 294 E CA 1.268 57.679 56.400 0.019 0.000 0.811 294 E CB -0.032 29.687 29.700 0.032 0.000 0.746 294 E HN 0.177 nan 8.360 nan 0.000 0.466 295 R N -0.253 120.266 120.500 0.032 0.000 2.334 295 R HA 0.107 4.446 4.340 -0.001 0.000 0.216 295 R C -0.103 176.193 176.300 -0.007 0.000 0.905 295 R CA 0.612 56.726 56.100 0.023 0.000 1.064 295 R CB 0.189 30.498 30.300 0.016 0.000 1.046 295 R HN 0.131 nan 8.270 nan 0.000 0.508 296 D N -0.048 120.350 120.400 -0.002 0.000 2.907 296 D HA -0.162 4.477 4.640 -0.001 0.000 0.226 296 D C 0.370 176.667 176.300 -0.005 0.000 1.141 296 D CA 0.420 54.419 54.000 -0.003 0.000 0.779 296 D CB -1.038 39.752 40.800 -0.018 0.000 1.095 296 D HN 0.232 nan 8.370 nan 0.000 0.430 297 L N -0.604 120.634 121.223 0.025 0.000 2.240 297 L HA 0.001 4.340 4.340 -0.001 0.000 0.211 297 L C 2.411 179.433 176.870 0.253 0.000 1.106 297 L CA 0.418 55.318 54.840 0.101 0.000 0.793 297 L CB -0.219 41.774 42.059 -0.109 0.000 0.927 297 L HN 0.212 nan 8.230 nan 0.000 0.446 298 L N -0.222 121.148 121.223 0.245 0.000 2.083 298 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 298 L C 2.537 179.484 176.870 0.128 0.000 1.083 298 L CA 1.560 56.534 54.840 0.223 0.000 0.752 298 L CB -0.460 41.703 42.059 0.174 0.000 0.899 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 K N -0.812 119.623 120.400 0.059 0.000 2.021 299 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 299 K C 2.142 178.713 176.600 -0.049 0.000 1.047 299 K CA 1.606 57.899 56.287 0.010 0.000 0.943 299 K CB -0.424 32.069 32.500 -0.011 0.000 0.725 299 K HN 0.183 nan 8.250 nan 0.000 0.439 300 T N 1.146 115.615 114.554 -0.142 0.000 2.653 300 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 300 T C 1.176 175.583 174.700 -0.489 0.000 1.035 300 T CA 1.566 63.431 62.100 -0.392 0.000 1.154 300 T CB -0.234 68.243 68.868 -0.650 0.000 0.862 300 T HN 0.093 nan 8.240 nan 0.000 0.441 301 F N 0.840 120.821 119.950 0.052 0.000 2.647 301 F HA 0.365 4.891 4.527 -0.001 0.000 0.300 301 F C 0.461 176.303 175.800 0.070 0.000 1.106 301 F CA -0.777 57.263 58.000 0.066 0.000 1.313 301 F CB -0.130 38.927 39.000 0.095 0.000 1.007 301 F HN -0.205 nan 8.300 nan 0.000 0.536 302 K N 1.700 122.187 120.400 0.145 0.000 4.444 302 K HA -0.208 4.111 4.320 -0.001 0.000 0.281 302 K C -0.471 176.207 176.600 0.129 0.000 0.817 302 K CA 0.667 57.020 56.287 0.109 0.000 0.793 302 K CB -1.652 30.892 32.500 0.073 0.000 1.784 302 K HN 0.433 nan 8.250 nan 0.000 0.424 303 I N 2.414 123.074 120.570 0.150 0.000 2.312 303 I HA 0.155 4.324 4.170 -0.001 0.000 0.290 303 I C -1.837 174.328 176.117 0.081 0.000 1.008 303 I CA -2.487 58.883 61.300 0.117 0.000 1.226 303 I CB 1.138 39.229 38.000 0.152 0.000 1.371 303 I HN -0.016 nan 8.210 nan 0.000 0.468 304 P HA -0.060 nan 4.420 nan 0.000 0.264 304 P C 0.845 178.169 177.300 0.040 0.000 1.193 304 P CA 0.100 63.224 63.100 0.041 0.000 0.763 304 P CB 0.970 32.685 31.700 0.026 0.000 0.810 305 V N 3.508 123.455 119.914 0.055 0.000 2.490 305 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 305 V C 1.584 177.700 176.094 0.036 0.000 1.061 305 V CA 2.463 64.806 62.300 0.071 0.000 1.064 305 V CB -0.827 31.059 31.823 0.105 0.000 0.670 305 V HN 0.610 nan 8.190 nan 0.000 0.461 306 D N -1.533 118.880 120.400 0.021 0.000 2.178 306 D HA -0.170 4.470 4.640 -0.001 0.000 0.202 306 D C 1.975 178.276 176.300 0.003 0.000 0.974 306 D CA 1.706 55.709 54.000 0.004 0.000 0.841 306 D CB -0.731 40.072 40.800 0.006 0.000 0.953 306 D HN 0.462 nan 8.370 nan 0.000 0.478 307 T N 1.025 115.581 114.554 0.004 0.000 2.777 307 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 307 T C 1.896 176.591 174.700 -0.007 0.000 1.040 307 T CA 0.527 62.624 62.100 -0.004 0.000 1.141 307 T CB -0.275 68.581 68.868 -0.020 0.000 0.868 307 T HN 0.036 nan 8.240 nan 0.000 0.444 308 L N 1.251 122.458 121.223 -0.026 0.000 2.017 308 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 308 L C 2.017 178.879 176.870 -0.013 0.000 1.073 308 L CA 1.585 56.389 54.840 -0.059 0.000 0.745 308 L CB -0.647 41.350 42.059 -0.104 0.000 0.894 308 L HN 0.140 nan 8.230 nan 0.000 0.432 309 I N -0.662 119.898 120.570 -0.018 0.000 2.179 309 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 309 I C 2.402 178.504 176.117 -0.025 0.000 1.088 309 I CA 1.661 62.936 61.300 -0.042 0.000 1.357 309 I CB -1.988 35.967 38.000 -0.074 0.000 1.051 309 I HN 0.278 nan 8.210 nan 0.000 0.409 310 T N 0.425 114.978 114.554 -0.002 0.000 2.720 310 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 310 T C 1.874 176.582 174.700 0.012 0.000 1.037 310 T CA 1.649 63.752 62.100 0.005 0.000 1.144 310 T CB -0.568 68.311 68.868 0.019 0.000 0.864 310 T HN 0.326 nan 8.240 nan 0.000 0.444 311 Y N 1.782 122.041 120.300 -0.068 0.000 2.133 311 Y HA -0.030 4.519 4.550 -0.002 0.000 0.287 311 Y C 2.041 177.910 175.900 -0.052 0.000 1.134 311 Y CA 1.054 59.110 58.100 -0.072 0.000 1.133 311 Y CB -0.583 37.805 38.460 -0.119 0.000 0.987 311 Y HN 0.097 nan 8.280 nan 0.000 0.502 312 L N -0.488 120.676 121.223 -0.099 0.000 2.127 312 L HA -0.290 4.049 4.340 -0.001 0.000 0.211 312 L C 2.408 179.173 176.870 -0.175 0.000 1.089 312 L CA 1.153 55.902 54.840 -0.152 0.000 0.757 312 L CB -0.537 41.490 42.059 -0.053 0.000 0.899 312 L HN 0.368 nan 8.230 nan 0.000 0.434 313 M N -0.945 118.578 119.600 -0.129 0.000 2.123 313 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 313 M C 2.404 178.661 176.300 -0.072 0.000 1.069 313 M CA 1.789 57.040 55.300 -0.081 0.000 1.133 313 M CB -1.372 31.197 32.600 -0.052 0.000 1.356 313 M HN 0.232 nan 8.290 nan 0.000 0.415 314 T N 1.845 116.331 114.554 -0.113 0.000 2.684 314 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 314 T C 1.894 176.584 174.700 -0.017 0.000 1.036 314 T CA 1.349 63.424 62.100 -0.041 0.000 1.148 314 T CB -0.599 68.207 68.868 -0.102 0.000 0.863 314 T HN 0.218 nan 8.240 nan 0.000 0.436 315 L N 1.471 122.516 121.223 -0.297 0.000 1.989 315 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 315 L C 2.498 179.401 176.870 0.055 0.000 1.071 315 L CA 2.098 56.783 54.840 -0.257 0.000 0.749 315 L CB -0.758 40.992 42.059 -0.516 0.000 0.890 315 L HN 0.300 nan 8.230 nan 0.000 0.431 316 E N -0.942 119.275 120.200 0.028 0.000 2.110 316 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 316 E C 1.692 178.384 176.600 0.154 0.000 0.988 316 E CA 1.422 57.885 56.400 0.105 0.000 0.804 316 E CB -0.085 29.615 29.700 -0.000 0.000 0.745 316 E HN 0.557 nan 8.360 nan 0.000 0.458 317 D N -0.553 119.913 120.400 0.111 0.000 2.218 317 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 317 D C 1.152 177.496 176.300 0.073 0.000 0.976 317 D CA 1.028 55.077 54.000 0.082 0.000 0.853 317 D CB -0.146 40.681 40.800 0.046 0.000 0.939 317 D HN 0.379 nan 8.370 nan 0.000 0.481 318 H N -1.776 117.334 119.070 0.066 0.000 2.553 318 H HA 0.126 4.681 4.556 -0.001 0.000 0.265 318 H C -0.253 175.117 175.328 0.071 0.000 0.964 318 H CA -0.018 56.065 56.048 0.057 0.000 1.156 318 H CB -0.015 29.724 29.762 -0.037 0.000 1.411 318 H HN 0.106 nan 8.280 nan 0.000 0.558 319 Y N 0.865 121.260 120.300 0.158 0.000 2.319 319 Y HA 0.091 4.641 4.550 -0.001 0.000 0.328 319 Y C 0.541 176.581 175.900 0.234 0.000 1.133 319 Y CA -0.210 57.967 58.100 0.129 0.000 1.265 319 Y CB 0.400 38.890 38.460 0.051 0.000 1.218 319 Y HN 0.238 nan 8.280 nan 0.000 0.508 320 H N 2.176 121.370 119.070 0.208 0.000 2.742 320 H HA 0.251 4.807 4.556 -0.001 0.000 0.302 320 H C 0.423 175.828 175.328 0.128 0.000 1.069 320 H CA -0.134 55.995 56.048 0.135 0.000 1.446 320 H CB 1.284 31.124 29.762 0.130 0.000 1.462 320 H HN 0.955 nan 8.280 nan 0.000 0.499 321 A N 3.343 126.277 122.820 0.190 0.000 2.066 321 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 321 A C 1.703 179.349 177.584 0.104 0.000 1.157 321 A CA 1.078 53.187 52.037 0.121 0.000 0.670 321 A CB -0.068 18.974 19.000 0.070 0.000 0.804 321 A HN 0.832 nan 8.150 nan 0.000 0.453 322 D N -0.427 120.038 120.400 0.108 0.000 2.363 322 D HA 0.055 4.694 4.640 -0.001 0.000 0.226 322 D C 0.069 176.439 176.300 0.115 0.000 1.020 322 D CA 0.212 54.264 54.000 0.087 0.000 0.892 322 D CB -0.292 40.544 40.800 0.060 0.000 0.900 322 D HN 0.146 nan 8.370 nan 0.000 0.531 323 V N 0.975 120.984 119.914 0.157 0.000 2.417 323 V HA 0.464 4.584 4.120 -0.001 0.000 0.291 323 V C 1.237 177.403 176.094 0.121 0.000 1.024 323 V CA -0.396 61.999 62.300 0.159 0.000 0.861 323 V CB 1.438 33.395 31.823 0.223 0.000 0.985 323 V HN 0.152 nan 8.190 nan 0.000 0.436 324 A N 3.673 126.546 122.820 0.089 0.000 1.929 324 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 324 A C 1.698 179.345 177.584 0.104 0.000 1.176 324 A CA 1.506 53.583 52.037 0.066 0.000 0.628 324 A CB -0.233 18.781 19.000 0.023 0.000 0.816 324 A HN 0.918 nan 8.150 nan 0.000 0.444 325 Y N -1.066 119.185 120.300 -0.083 0.000 2.472 325 Y HA 0.209 4.759 4.550 -0.001 0.000 0.288 325 Y C 0.901 176.656 175.900 -0.242 0.000 1.154 325 Y CA 0.584 58.578 58.100 -0.176 0.000 1.238 325 Y CB 0.305 38.478 38.460 -0.478 0.000 1.287 325 Y HN 0.372 nan 8.280 nan 0.000 0.524 326 H N 1.774 120.863 119.070 0.032 0.000 2.768 326 H HA 0.197 4.753 4.556 -0.001 0.000 0.228 326 H C -0.700 174.685 175.328 0.095 0.000 1.812 326 H CA -0.355 55.653 56.048 -0.067 0.000 1.273 326 H CB -0.752 28.777 29.762 -0.388 0.000 1.631 326 H HN 0.417 nan 8.280 nan 0.000 0.526 327 N N -0.890 117.898 118.700 0.148 0.000 2.906 327 N HA 0.018 4.758 4.740 -0.001 0.000 0.327 327 N C 1.043 176.484 175.510 -0.114 0.000 1.344 327 N CA -0.932 52.212 53.050 0.157 0.000 0.823 327 N CB 0.364 38.920 38.487 0.115 0.000 1.351 327 N HN 0.099 nan 8.380 nan 0.000 0.604 328 N N -0.071 118.509 118.700 -0.201 0.000 2.459 328 N HA -0.078 4.661 4.740 -0.001 0.000 0.181 328 N C 1.067 176.386 175.510 -0.318 0.000 1.046 328 N CA 0.897 53.649 53.050 -0.496 0.000 0.904 328 N CB -0.372 37.967 38.487 -0.246 0.000 0.964 328 N HN 0.660 nan 8.380 nan 0.000 0.444 329 I N 0.424 120.918 120.570 -0.127 0.000 2.233 329 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 329 I C 2.595 178.713 176.117 0.001 0.000 1.093 329 I CA 1.190 62.466 61.300 -0.040 0.000 1.380 329 I CB -0.519 37.514 38.000 0.056 0.000 1.067 329 I HN 0.155 nan 8.210 nan 0.000 0.413 330 H N 1.594 120.597 119.070 -0.112 0.000 2.352 330 H HA -0.142 4.414 4.556 -0.001 0.000 0.299 330 H C 2.159 177.323 175.328 -0.274 0.000 1.097 330 H CA 1.761 57.591 56.048 -0.364 0.000 1.311 330 H CB -0.039 29.330 29.762 -0.655 0.000 1.377 330 H HN 0.279 nan 8.280 nan 0.000 0.504 331 A N 0.938 123.498 122.820 -0.433 0.000 1.883 331 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 331 A C 2.657 180.066 177.584 -0.292 0.000 1.186 331 A CA 2.068 53.862 52.037 -0.405 0.000 0.624 331 A CB -1.476 17.071 19.000 -0.755 0.000 0.822 331 A HN 0.650 nan 8.150 nan 0.000 0.444 332 A N -0.335 122.321 122.820 -0.274 0.000 1.933 332 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 332 A C 1.840 179.315 177.584 -0.180 0.000 1.175 332 A CA 2.143 54.070 52.037 -0.184 0.000 0.628 332 A CB -0.668 18.237 19.000 -0.158 0.000 0.814 332 A HN 0.566 nan 8.150 nan 0.000 0.444 333 D N -0.602 119.663 120.400 -0.226 0.000 2.117 333 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 333 D C 1.733 177.856 176.300 -0.294 0.000 0.987 333 D CA 1.558 55.411 54.000 -0.246 0.000 0.829 333 D CB -0.025 40.627 40.800 -0.247 0.000 0.961 333 D HN 0.148 nan 8.370 nan 0.000 0.460 334 V N -0.330 119.367 119.914 -0.361 0.000 2.453 334 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 334 V C 2.569 178.554 176.094 -0.183 0.000 1.048 334 V CA 0.855 62.968 62.300 -0.313 0.000 1.049 334 V CB -0.122 31.444 31.823 -0.427 0.000 0.672 334 V HN 0.133 nan 8.190 nan 0.000 0.457 335 V N -0.081 119.751 119.914 -0.137 0.000 2.255 335 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 335 V C 2.557 178.651 176.094 -0.000 0.000 1.051 335 V CA 2.467 64.740 62.300 -0.044 0.000 1.018 335 V CB -0.594 31.219 31.823 -0.016 0.000 0.641 335 V HN 0.563 nan 8.190 nan 0.000 0.445 336 Q N -0.287 119.490 119.800 -0.038 0.000 2.079 336 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 336 Q C 2.403 178.435 176.000 0.053 0.000 0.974 336 Q CA 2.133 57.940 55.803 0.005 0.000 0.840 336 Q CB -0.167 28.532 28.738 -0.066 0.000 0.898 336 Q HN 0.666 nan 8.270 nan 0.000 0.430 337 S N 0.069 115.730 115.700 -0.064 0.000 2.382 337 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 337 S C 1.953 176.641 174.600 0.147 0.000 1.027 337 S CA 1.619 59.787 58.200 -0.052 0.000 0.991 337 S CB -0.344 62.721 63.200 -0.225 0.000 0.823 337 S HN 0.447 nan 8.310 nan 0.000 0.469 338 T N 0.594 115.188 114.554 0.067 0.000 2.777 338 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 338 T C 1.708 176.474 174.700 0.109 0.000 1.040 338 T CA 1.649 63.785 62.100 0.060 0.000 1.141 338 T CB -0.408 68.460 68.868 0.001 0.000 0.868 338 T HN 0.651 nan 8.240 nan 0.000 0.444 339 H N 0.753 119.854 119.070 0.051 0.000 2.387 339 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 339 H C 1.919 177.310 175.328 0.105 0.000 1.099 339 H CA 1.486 57.570 56.048 0.061 0.000 1.315 339 H CB -0.427 29.362 29.762 0.045 0.000 1.380 339 H HN 0.145 nan 8.280 nan 0.000 0.513 340 V N 0.449 120.414 119.914 0.084 0.000 2.488 340 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 340 V C 2.629 178.799 176.094 0.128 0.000 1.046 340 V CA 1.481 63.847 62.300 0.111 0.000 1.053 340 V CB -0.467 31.581 31.823 0.374 0.000 0.679 340 V HN 0.419 nan 8.190 nan 0.000 0.458 341 L N -0.763 120.578 121.223 0.198 0.000 2.141 341 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 341 L C 2.355 179.349 176.870 0.207 0.000 1.094 341 L CA 1.303 56.270 54.840 0.211 0.000 0.763 341 L CB -0.412 41.728 42.059 0.135 0.000 0.908 341 L HN 0.312 nan 8.230 nan 0.000 0.437 342 L N -0.923 120.366 121.223 0.109 0.000 2.083 342 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 342 L C 2.201 179.127 176.870 0.093 0.000 1.083 342 L CA 1.081 55.985 54.840 0.106 0.000 0.752 342 L CB -0.235 41.841 42.059 0.029 0.000 0.899 342 L HN 0.162 nan 8.230 nan 0.000 0.433 343 S N -1.671 114.032 115.700 0.006 0.000 2.631 343 S HA -0.020 4.450 4.470 -0.001 0.000 0.217 343 S C 0.827 175.443 174.600 0.025 0.000 0.958 343 S CA -0.000 58.193 58.200 -0.011 0.000 0.920 343 S CB -0.321 62.823 63.200 -0.094 0.000 0.776 343 S HN 0.365 nan 8.310 nan 0.000 0.517 344 T N 3.077 117.673 114.554 0.070 0.000 2.930 344 T HA 0.116 4.466 4.350 -0.001 0.000 0.306 344 T C -1.784 172.930 174.700 0.023 0.000 1.045 344 T CA -1.495 60.640 62.100 0.058 0.000 1.134 344 T CB 0.706 69.644 68.868 0.116 0.000 0.961 344 T HN -0.028 nan 8.240 nan 0.000 0.545 345 P HA 0.048 nan 4.420 nan 0.000 0.218 345 P C 1.140 178.416 177.300 -0.040 0.000 1.149 345 P CA 0.857 63.943 63.100 -0.024 0.000 0.817 345 P CB -0.057 31.622 31.700 -0.035 0.000 0.785 346 A N -1.065 121.720 122.820 -0.059 0.000 2.178 346 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 346 A C 1.782 179.312 177.584 -0.090 0.000 1.157 346 A CA 1.149 53.134 52.037 -0.087 0.000 0.689 346 A CB -1.278 17.643 19.000 -0.131 0.000 0.787 346 A HN 0.195 nan 8.150 nan 0.000 0.465 347 L N -0.784 120.411 121.223 -0.047 0.000 2.857 347 L HA 0.177 4.516 4.340 -0.001 0.000 0.249 347 L C -0.029 176.824 176.870 -0.028 0.000 1.172 347 L CA -0.301 54.517 54.840 -0.036 0.000 0.980 347 L CB 0.216 42.344 42.059 0.116 0.000 1.299 347 L HN 0.271 nan 8.230 nan 0.000 0.535 348 E N 1.338 121.519 120.200 -0.032 0.000 2.498 348 E HA 0.093 4.442 4.350 -0.001 0.000 0.252 348 E C 1.156 177.730 176.600 -0.043 0.000 1.025 348 E CA 0.656 57.042 56.400 -0.023 0.000 0.938 348 E CB 0.414 30.099 29.700 -0.026 0.000 0.947 348 E HN 0.334 nan 8.360 nan 0.000 0.478 349 A N 2.625 125.433 122.820 -0.021 0.000 2.861 349 A HA -0.250 4.069 4.320 -0.001 0.000 0.261 349 A C 1.331 178.871 177.584 -0.074 0.000 1.351 349 A CA 1.019 53.041 52.037 -0.026 0.000 0.904 349 A CB -2.052 16.931 19.000 -0.028 0.000 1.076 349 A HN 0.471 nan 8.150 nan 0.000 0.729 350 V N -1.978 117.846 119.914 -0.150 0.000 2.453 350 V HA 0.058 4.178 4.120 -0.001 0.000 0.247 350 V C 1.109 176.951 176.094 -0.420 0.000 1.048 350 V CA 1.928 64.011 62.300 -0.363 0.000 1.049 350 V CB -0.420 31.039 31.823 -0.607 0.000 0.672 350 V HN 0.542 nan 8.190 nan 0.000 0.457 351 F N 0.453 120.415 119.950 0.019 0.000 2.450 351 F HA 0.491 5.017 4.527 -0.001 0.000 0.332 351 F C 0.889 176.712 175.800 0.037 0.000 1.093 351 F CA -1.121 56.898 58.000 0.032 0.000 1.003 351 F CB 1.070 40.094 39.000 0.040 0.000 1.151 351 F HN -0.066 nan 8.300 nan 0.000 0.474 352 T N -2.000 112.711 114.554 0.263 0.000 2.813 352 T HA 0.070 4.420 4.350 -0.001 0.000 0.297 352 T C 0.875 175.687 174.700 0.186 0.000 1.036 352 T CA -0.624 61.581 62.100 0.176 0.000 1.044 352 T CB 0.704 69.666 68.868 0.157 0.000 0.993 352 T HN 0.549 nan 8.240 nan 0.000 0.535 353 D N -0.042 120.459 120.400 0.169 0.000 2.218 353 D HA -0.065 4.575 4.640 -0.001 0.000 0.204 353 D C 1.793 178.317 176.300 0.373 0.000 0.976 353 D CA 0.719 54.854 54.000 0.225 0.000 0.853 353 D CB -0.038 40.830 40.800 0.114 0.000 0.939 353 D HN 0.432 nan 8.370 nan 0.000 0.481 354 L N 1.112 122.536 121.223 0.333 0.000 2.131 354 L HA -0.046 4.293 4.340 -0.001 0.000 0.206 354 L C 1.963 178.851 176.870 0.030 0.000 1.087 354 L CA 1.452 56.380 54.840 0.147 0.000 0.767 354 L CB -0.156 41.977 42.059 0.123 0.000 0.917 354 L HN -0.148 nan 8.230 nan 0.000 0.441 355 E N -0.319 119.933 120.200 0.087 0.000 2.110 355 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 355 E C 2.210 178.785 176.600 -0.042 0.000 0.988 355 E CA 1.683 58.104 56.400 0.035 0.000 0.804 355 E CB -0.187 29.584 29.700 0.118 0.000 0.745 355 E HN 0.533 nan 8.360 nan 0.000 0.458 356 I N 0.561 121.142 120.570 0.018 0.000 2.226 356 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 356 I C 2.374 178.483 176.117 -0.013 0.000 1.100 356 I CA 0.576 61.874 61.300 -0.004 0.000 1.374 356 I CB -0.091 37.941 38.000 0.054 0.000 1.057 356 I HN 0.133 nan 8.210 nan 0.000 0.413 357 L N 0.901 122.114 121.223 -0.017 0.000 2.131 357 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 357 L C 2.480 179.359 176.870 0.015 0.000 1.092 357 L CA 1.901 56.700 54.840 -0.068 0.000 0.759 357 L CB -0.548 41.355 42.059 -0.260 0.000 0.903 357 L HN 0.181 nan 8.230 nan 0.000 0.435 358 A N -0.625 122.187 122.820 -0.014 0.000 1.897 358 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 358 A C 2.410 180.055 177.584 0.101 0.000 1.181 358 A CA 1.427 53.496 52.037 0.052 0.000 0.620 358 A CB -1.014 17.995 19.000 0.015 0.000 0.821 358 A HN 0.516 nan 8.150 nan 0.000 0.443 359 A N -0.467 122.364 122.820 0.019 0.000 1.968 359 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 359 A C 2.061 179.670 177.584 0.041 0.000 1.169 359 A CA 1.301 53.333 52.037 -0.009 0.000 0.638 359 A CB -0.467 18.470 19.000 -0.105 0.000 0.812 359 A HN 0.475 nan 8.150 nan 0.000 0.446 360 I N -2.236 118.387 120.570 0.088 0.000 2.333 360 I HA -0.117 4.052 4.170 -0.001 0.000 0.246 360 I C 2.248 178.504 176.117 0.233 0.000 1.106 360 I CA 0.997 62.381 61.300 0.141 0.000 1.411 360 I CB -0.225 37.854 38.000 0.131 0.000 1.082 360 I HN 0.406 nan 8.210 nan 0.000 0.420 361 F N 1.853 121.885 119.950 0.137 0.000 2.146 361 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 361 F C 2.463 178.331 175.800 0.114 0.000 1.096 361 F CA 1.192 59.291 58.000 0.165 0.000 1.275 361 F CB -0.406 38.709 39.000 0.191 0.000 1.008 361 F HN 0.005 nan 8.300 nan 0.000 0.480 362 A N -0.148 122.743 122.820 0.119 0.000 1.873 362 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 362 A C 2.383 179.968 177.584 0.002 0.000 1.193 362 A CA 2.528 54.587 52.037 0.037 0.000 0.629 362 A CB -1.417 17.632 19.000 0.081 0.000 0.826 362 A HN 0.454 nan 8.150 nan 0.000 0.447 363 S N 0.099 115.797 115.700 -0.004 0.000 2.359 363 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 363 S C 2.309 176.975 174.600 0.111 0.000 1.035 363 S CA 1.364 59.544 58.200 -0.032 0.000 1.018 363 S CB -0.673 62.489 63.200 -0.064 0.000 0.876 363 S HN 0.876 nan 8.310 nan 0.000 0.448 364 A N 1.914 124.752 122.820 0.030 0.000 1.908 364 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 364 A C 2.121 179.729 177.584 0.040 0.000 1.181 364 A CA 1.759 53.804 52.037 0.014 0.000 0.627 364 A CB -0.778 18.220 19.000 -0.003 0.000 0.818 364 A HN 0.713 nan 8.150 nan 0.000 0.445 365 I N -3.314 117.186 120.570 -0.117 0.000 3.883 365 I HA 0.102 4.271 4.170 -0.001 0.000 0.326 365 I C 1.756 177.816 176.117 -0.095 0.000 1.283 365 I CA 0.629 61.833 61.300 -0.160 0.000 1.161 365 I CB -0.372 37.368 38.000 -0.434 0.000 1.012 365 I HN 0.486 nan 8.210 nan 0.000 0.421 366 H N -0.119 118.911 119.070 -0.066 0.000 2.546 366 H HA 0.048 4.603 4.556 -0.002 0.000 0.277 366 H C -0.037 175.129 175.328 -0.270 0.000 1.004 366 H CA 0.747 56.757 56.048 -0.064 0.000 1.231 366 H CB -0.040 29.723 29.762 0.001 0.000 1.382 366 H HN 0.389 nan 8.280 nan 0.000 0.580 367 D N 1.165 121.030 120.400 -0.892 0.000 2.620 367 D HA 0.096 4.735 4.640 -0.001 0.000 0.260 367 D C -0.206 175.539 176.300 -0.925 0.000 1.367 367 D CA -0.256 53.079 54.000 -1.108 0.000 0.805 367 D CB 1.050 41.604 40.800 -0.409 0.000 1.096 367 D HN 0.107 nan 8.370 nan 0.000 0.488 368 V N 1.625 120.987 119.914 -0.919 0.000 2.540 368 V HA 0.025 4.144 4.120 -0.001 0.000 0.297 368 V C 0.591 176.464 176.094 -0.368 0.000 1.024 368 V CA 0.777 62.439 62.300 -1.065 0.000 1.105 368 V CB 0.726 32.137 31.823 -0.686 0.000 0.938 368 V HN 0.365 nan 8.190 nan 0.000 0.482 369 D N 3.623 123.782 120.400 -0.402 0.000 2.947 369 D HA -0.216 4.424 4.640 -0.001 0.000 0.224 369 D C 0.086 176.279 176.300 -0.179 0.000 1.132 369 D CA 1.147 55.037 54.000 -0.183 0.000 0.801 369 D CB -1.621 39.243 40.800 0.107 0.000 1.097 369 D HN 0.890 nan 8.370 nan 0.000 0.431 370 H N 0.188 119.106 119.070 -0.253 0.000 2.929 370 H HA 0.173 4.729 4.556 -0.001 0.000 0.317 370 H C -1.551 173.630 175.328 -0.245 0.000 1.031 370 H CA -0.296 55.708 56.048 -0.074 0.000 1.466 370 H CB 1.312 31.047 29.762 -0.044 0.000 1.482 370 H HN 0.139 nan 8.280 nan 0.000 0.561 371 P HA 0.121 nan 4.420 nan 0.000 0.255 371 P C 0.618 178.059 177.300 0.234 0.000 1.248 371 P CA 1.064 64.244 63.100 0.132 0.000 0.807 371 P CB 0.671 32.419 31.700 0.079 0.000 1.150 372 G N -0.308 108.752 108.800 0.434 0.000 2.159 372 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.227 372 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.227 372 G C -0.005 175.023 174.900 0.213 0.000 0.986 372 G CA 0.029 45.332 45.100 0.339 0.000 0.651 372 G HN 0.522 nan 8.290 nan 0.000 0.523 373 V N -1.364 118.637 119.914 0.145 0.000 2.960 373 V HA 0.955 5.075 4.120 -0.001 0.000 0.315 373 V C 0.619 176.763 176.094 0.084 0.000 1.087 373 V CA -0.142 62.129 62.300 -0.048 0.000 0.982 373 V CB 1.559 33.101 31.823 -0.467 0.000 1.039 373 V HN 1.335 nan 8.190 nan 0.000 0.437 374 S N 1.694 117.442 115.700 0.079 0.000 2.624 374 S HA 0.272 4.741 4.470 -0.001 0.000 0.263 374 S C 0.780 175.427 174.600 0.078 0.000 1.287 374 S CA -0.164 58.084 58.200 0.079 0.000 0.990 374 S CB 0.524 63.735 63.200 0.019 0.000 0.950 374 S HN 0.798 nan 8.310 nan 0.000 0.561 375 N N 0.798 119.509 118.700 0.018 0.000 2.104 375 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 375 N C 1.736 177.257 175.510 0.018 0.000 1.024 375 N CA 1.540 54.589 53.050 -0.002 0.000 0.853 375 N CB -0.778 37.693 38.487 -0.028 0.000 1.008 375 N HN 0.761 nan 8.380 nan 0.000 0.424 376 Q N 0.144 119.951 119.800 0.011 0.000 2.124 376 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 376 Q C 1.830 177.856 176.000 0.044 0.000 0.977 376 Q CA 1.097 56.903 55.803 0.004 0.000 0.850 376 Q CB -0.575 28.147 28.738 -0.027 0.000 0.901 376 Q HN 0.427 nan 8.270 nan 0.000 0.429 377 F N -0.293 119.628 119.950 -0.047 0.000 2.134 377 F HA -0.122 4.405 4.527 0.000 0.000 0.299 377 F C 1.527 177.310 175.800 -0.027 0.000 1.097 377 F CA 1.249 59.231 58.000 -0.029 0.000 1.264 377 F CB -0.144 38.849 39.000 -0.012 0.000 1.001 377 F HN 0.093 nan 8.300 nan 0.000 0.479 378 L N -0.052 121.244 121.223 0.122 0.000 2.046 378 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 378 L C 2.443 179.259 176.870 -0.091 0.000 1.077 378 L CA 1.401 56.243 54.840 0.003 0.000 0.747 378 L CB -0.672 41.415 42.059 0.047 0.000 0.896 378 L HN 0.215 nan 8.230 nan 0.000 0.432 379 I N -0.074 120.457 120.570 -0.065 0.000 2.163 379 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 379 I C 2.006 178.058 176.117 -0.110 0.000 1.081 379 I CA 1.170 62.429 61.300 -0.069 0.000 1.353 379 I CB -0.367 37.606 38.000 -0.044 0.000 1.054 379 I HN 0.310 nan 8.210 nan 0.000 0.407 380 N N 0.226 118.842 118.700 -0.141 0.000 2.453 380 N HA -0.098 4.642 4.740 -0.001 0.000 0.183 380 N C 1.491 176.866 175.510 -0.225 0.000 1.041 380 N CA 1.601 54.556 53.050 -0.158 0.000 0.900 380 N CB -0.406 38.000 38.487 -0.135 0.000 0.961 380 N HN 0.476 nan 8.380 nan 0.000 0.443 381 T N -3.235 111.122 114.554 -0.328 0.000 3.105 381 T HA 0.188 4.537 4.350 -0.001 0.000 0.253 381 T C 0.095 174.675 174.700 -0.200 0.000 1.047 381 T CA -0.526 61.372 62.100 -0.337 0.000 0.944 381 T CB -0.510 68.015 68.868 -0.572 0.000 1.016 381 T HN 0.090 nan 8.240 nan 0.000 0.544 382 N N 2.050 120.659 118.700 -0.151 0.000 2.725 382 N HA -0.179 4.560 4.740 -0.001 0.000 0.251 382 N C -0.215 175.243 175.510 -0.087 0.000 1.031 382 N CA 0.447 53.438 53.050 -0.099 0.000 0.720 382 N CB -1.410 37.029 38.487 -0.080 0.000 0.930 382 N HN 0.790 nan 8.380 nan 0.000 0.543 383 S N -0.901 114.744 115.700 -0.091 0.000 2.585 383 S HA 0.076 4.545 4.470 -0.001 0.000 0.273 383 S C 1.342 175.910 174.600 -0.053 0.000 1.339 383 S CA -0.402 57.759 58.200 -0.065 0.000 1.028 383 S CB 1.983 65.153 63.200 -0.050 0.000 0.906 383 S HN 0.400 nan 8.310 nan 0.000 0.528 384 E N 1.323 121.493 120.200 -0.049 0.000 2.086 384 E HA -0.239 4.110 4.350 -0.001 0.000 0.200 384 E C 1.549 178.106 176.600 -0.072 0.000 1.012 384 E CA 1.531 57.896 56.400 -0.057 0.000 0.812 384 E CB -0.286 29.385 29.700 -0.049 0.000 0.743 384 E HN 0.801 nan 8.360 nan 0.000 0.453 385 L N 0.303 121.487 121.223 -0.065 0.000 2.056 385 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 385 L C 2.813 179.697 176.870 0.024 0.000 1.078 385 L CA 1.037 55.853 54.840 -0.041 0.000 0.749 385 L CB -0.468 41.547 42.059 -0.073 0.000 0.901 385 L HN 0.244 nan 8.230 nan 0.000 0.433 386 A N -0.291 122.528 122.820 -0.001 0.000 1.933 386 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 386 A C 2.162 179.745 177.584 -0.003 0.000 1.175 386 A CA 1.505 53.548 52.037 0.010 0.000 0.628 386 A CB -0.563 18.425 19.000 -0.022 0.000 0.814 386 A HN 0.328 nan 8.150 nan 0.000 0.444 387 L N -1.270 119.930 121.223 -0.038 0.000 2.056 387 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 387 L C 2.443 179.262 176.870 -0.085 0.000 1.078 387 L CA 2.490 57.298 54.840 -0.053 0.000 0.749 387 L CB -0.510 41.513 42.059 -0.059 0.000 0.901 387 L HN 0.461 nan 8.230 nan 0.000 0.433 388 M N -1.295 118.214 119.600 -0.152 0.000 2.108 388 M HA -0.234 4.245 4.480 -0.001 0.000 0.261 388 M C 0.893 176.974 176.300 -0.363 0.000 1.066 388 M CA 1.948 57.052 55.300 -0.326 0.000 1.107 388 M CB -0.329 31.949 32.600 -0.537 0.000 1.356 388 M HN 0.289 nan 8.290 nan 0.000 0.406 389 Y N -0.218 120.068 120.300 -0.022 0.000 2.682 389 Y HA 0.383 4.931 4.550 -0.003 0.000 0.251 389 Y C 0.333 176.221 175.900 -0.020 0.000 1.172 389 Y CA -0.757 57.333 58.100 -0.016 0.000 1.186 389 Y CB -0.020 38.429 38.460 -0.018 0.000 1.216 389 Y HN 0.317 nan 8.280 nan 0.000 0.540 390 N N 0.976 119.728 118.700 0.087 0.000 2.921 390 N HA -0.183 4.556 4.740 -0.001 0.000 0.248 390 N C -0.791 174.745 175.510 0.042 0.000 1.118 390 N CA 1.083 54.158 53.050 0.041 0.000 0.740 390 N CB -1.214 37.296 38.487 0.039 0.000 1.091 390 N HN 0.454 nan 8.380 nan 0.000 0.553 391 D N -1.894 118.534 120.400 0.046 0.000 3.039 391 D HA -0.165 4.475 4.640 -0.001 0.000 0.222 391 D C -0.699 175.614 176.300 0.021 0.000 1.179 391 D CA 1.678 55.693 54.000 0.025 0.000 0.880 391 D CB -1.632 39.170 40.800 0.003 0.000 1.115 391 D HN 0.536 nan 8.370 nan 0.000 0.416 392 S N -0.393 115.329 115.700 0.038 0.000 2.498 392 S HA 0.464 4.933 4.470 -0.001 0.000 0.324 392 S C 0.348 174.939 174.600 -0.015 0.000 1.071 392 S CA -0.566 57.643 58.200 0.014 0.000 1.113 392 S CB 2.033 65.248 63.200 0.024 0.000 0.976 392 S HN 0.147 nan 8.310 nan 0.000 0.462 393 S N 1.348 117.028 115.700 -0.033 0.000 3.447 393 S HA -0.132 4.337 4.470 -0.001 0.000 0.371 393 S C 1.287 175.801 174.600 -0.144 0.000 0.951 393 S CA 0.392 58.553 58.200 -0.064 0.000 1.269 393 S CB -1.629 61.540 63.200 -0.051 0.000 0.919 393 S HN 0.662 nan 8.310 nan 0.000 0.516 394 V N 0.692 120.540 119.914 -0.110 0.000 2.261 394 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 394 V C 2.218 178.154 176.094 -0.263 0.000 1.047 394 V CA 2.381 64.605 62.300 -0.126 0.000 1.015 394 V CB -0.418 31.392 31.823 -0.021 0.000 0.642 394 V HN 0.703 nan 8.190 nan 0.000 0.446 395 L N -0.633 120.439 121.223 -0.252 0.000 2.072 395 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 395 L C 2.632 179.139 176.870 -0.605 0.000 1.079 395 L CA 1.253 55.823 54.840 -0.451 0.000 0.752 395 L CB -0.453 41.361 42.059 -0.408 0.000 0.906 395 L HN 0.319 nan 8.230 nan 0.000 0.436 396 E N 0.018 120.066 120.200 -0.254 0.000 2.077 396 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 396 E C 1.952 178.470 176.600 -0.137 0.000 0.989 396 E CA 0.885 57.258 56.400 -0.045 0.000 0.800 396 E CB -0.270 29.456 29.700 0.045 0.000 0.746 396 E HN 0.323 nan 8.360 nan 0.000 0.452 397 N N 0.038 118.550 118.700 -0.314 0.000 2.104 397 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 397 N C 1.829 177.101 175.510 -0.397 0.000 1.024 397 N CA 1.417 54.186 53.050 -0.468 0.000 0.853 397 N CB -0.313 37.527 38.487 -1.077 0.000 1.008 397 N HN 0.282 nan 8.380 nan 0.000 0.424 398 H N 0.554 119.298 119.070 -0.542 0.000 2.389 398 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 398 H C 1.835 177.095 175.328 -0.114 0.000 1.081 398 H CA 1.670 57.582 56.048 -0.227 0.000 1.345 398 H CB -0.053 29.582 29.762 -0.211 0.000 1.393 398 H HN 0.293 nan 8.280 nan 0.000 0.520 399 H N 0.039 119.030 119.070 -0.132 0.000 2.321 399 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 399 H C 2.627 177.894 175.328 -0.102 0.000 1.087 399 H CA 1.489 57.440 56.048 -0.162 0.000 1.319 399 H CB -0.639 29.071 29.762 -0.086 0.000 1.379 399 H HN 0.343 nan 8.280 nan 0.000 0.501 400 L N 0.138 121.432 121.223 0.118 0.000 2.012 400 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 400 L C 2.854 179.891 176.870 0.278 0.000 1.073 400 L CA 1.244 56.222 54.840 0.230 0.000 0.748 400 L CB -0.528 41.665 42.059 0.223 0.000 0.891 400 L HN 0.248 nan 8.230 nan 0.000 0.431 401 A N -0.626 122.272 122.820 0.129 0.000 1.877 401 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 401 A C 2.291 179.920 177.584 0.076 0.000 1.186 401 A CA 1.845 53.962 52.037 0.134 0.000 0.620 401 A CB -0.906 18.177 19.000 0.138 0.000 0.822 401 A HN 0.201 nan 8.150 nan 0.000 0.443 402 V N -0.082 119.774 119.914 -0.097 0.000 2.407 402 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 402 V C 2.723 178.781 176.094 -0.061 0.000 1.055 402 V CA 1.973 64.189 62.300 -0.139 0.000 1.049 402 V CB -1.301 30.346 31.823 -0.293 0.000 0.662 402 V HN 0.633 nan 8.190 nan 0.000 0.455 403 G N -1.211 107.581 108.800 -0.013 0.000 2.403 403 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 403 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 403 G C 1.423 176.383 174.900 0.100 0.000 1.154 403 G CA 0.417 45.507 45.100 -0.017 0.000 0.784 403 G HN 0.475 nan 8.290 nan 0.000 0.538 404 F N 0.822 120.896 119.950 0.207 0.000 2.367 404 F HA 0.153 4.679 4.527 -0.001 0.000 0.298 404 F C 2.464 178.352 175.800 0.146 0.000 1.094 404 F CA 1.145 59.282 58.000 0.229 0.000 1.409 404 F CB 0.171 39.284 39.000 0.189 0.000 1.064 404 F HN 0.047 nan 8.300 nan 0.000 0.528 405 K N 1.141 121.692 120.400 0.251 0.000 2.148 405 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 405 K C 1.684 178.346 176.600 0.103 0.000 1.050 405 K CA 1.394 57.768 56.287 0.145 0.000 0.942 405 K CB -0.611 31.941 32.500 0.087 0.000 0.724 405 K HN 0.288 nan 8.250 nan 0.000 0.446 406 L N 0.411 121.691 121.223 0.094 0.000 2.275 406 L HA -0.054 4.285 4.340 -0.001 0.000 0.215 406 L C 1.837 178.833 176.870 0.210 0.000 1.119 406 L CA 0.567 55.457 54.840 0.084 0.000 0.790 406 L CB -0.325 41.721 42.059 -0.022 0.000 0.919 406 L HN 0.137 nan 8.230 nan 0.000 0.443 407 L N -0.638 120.709 121.223 0.206 0.000 2.549 407 L HA -0.179 4.160 4.340 -0.001 0.000 0.230 407 L C 2.128 179.034 176.870 0.060 0.000 1.162 407 L CA 0.823 55.698 54.840 0.059 0.000 0.834 407 L CB -0.399 41.644 42.059 -0.026 0.000 0.947 407 L HN 0.376 nan 8.230 nan 0.000 0.452 408 Q N -0.657 119.196 119.800 0.087 0.000 2.356 408 Q HA 0.092 4.431 4.340 -0.001 0.000 0.205 408 Q C 0.229 176.263 176.000 0.056 0.000 0.901 408 Q CA -0.025 55.819 55.803 0.067 0.000 0.938 408 Q CB 0.473 29.255 28.738 0.073 0.000 1.081 408 Q HN 0.523 nan 8.270 nan 0.000 0.517 409 E N 1.770 122.008 120.200 0.063 0.000 2.392 409 E HA 0.008 4.357 4.350 -0.001 0.000 0.256 409 E C -0.351 176.276 176.600 0.045 0.000 1.145 409 E CA -0.159 56.273 56.400 0.054 0.000 0.929 409 E CB 0.595 30.329 29.700 0.055 0.000 0.998 409 E HN 0.111 nan 8.360 nan 0.000 0.442 410 E N 2.106 122.328 120.200 0.038 0.000 2.498 410 E HA -0.203 4.146 4.350 -0.001 0.000 0.252 410 E C -0.082 176.535 176.600 0.028 0.000 1.025 410 E CA 0.458 56.876 56.400 0.029 0.000 0.938 410 E CB -0.246 29.470 29.700 0.025 0.000 0.947 410 E HN 0.595 nan 8.360 nan 0.000 0.478 411 N N 3.369 122.083 118.700 0.022 0.000 2.738 411 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 411 N C -0.673 174.852 175.510 0.025 0.000 1.047 411 N CA 0.438 53.498 53.050 0.017 0.000 0.707 411 N CB -1.146 37.350 38.487 0.015 0.000 0.937 411 N HN 0.552 nan 8.380 nan 0.000 0.545 412 C N -0.562 118.755 119.300 0.030 0.000 3.642 412 C HA 0.154 4.613 4.460 -0.001 0.000 0.305 412 C C 0.465 175.425 174.990 -0.051 0.000 1.492 412 C CA -0.383 58.676 59.018 0.067 0.000 1.809 412 C CB -0.194 27.636 27.740 0.151 0.000 2.639 412 C HN 0.460 nan 8.230 nan 0.000 0.672 413 D N 2.232 122.578 120.400 -0.091 0.000 2.470 413 D HA 0.133 4.772 4.640 -0.001 0.000 0.226 413 D C 1.300 177.435 176.300 -0.275 0.000 1.196 413 D CA -0.128 53.763 54.000 -0.183 0.000 0.979 413 D CB -0.060 40.700 40.800 -0.067 0.000 1.059 413 D HN 0.621 nan 8.370 nan 0.000 0.515 414 I N -1.023 119.210 120.570 -0.562 0.000 3.083 414 I HA -0.045 4.124 4.170 -0.001 0.000 0.273 414 I C 0.321 176.154 176.117 -0.474 0.000 1.297 414 I CA 0.689 61.650 61.300 -0.565 0.000 1.452 414 I CB -0.303 37.249 38.000 -0.746 0.000 1.078 414 I HN -0.006 nan 8.210 nan 0.000 0.484 415 F N 1.939 121.774 119.950 -0.192 0.000 2.647 415 F HA 0.210 4.736 4.527 -0.001 0.000 0.300 415 F C 2.264 178.022 175.800 -0.071 0.000 1.106 415 F CA -0.722 57.186 58.000 -0.153 0.000 1.313 415 F CB -0.744 38.132 39.000 -0.208 0.000 1.007 415 F HN 0.214 nan 8.300 nan 0.000 0.536 416 Q N 0.114 119.954 119.800 0.066 0.000 2.234 416 Q HA -0.172 4.167 4.340 -0.001 0.000 0.206 416 Q C 0.412 176.453 176.000 0.069 0.000 0.980 416 Q CA 1.729 57.566 55.803 0.056 0.000 0.869 416 Q CB -0.339 28.412 28.738 0.022 0.000 0.912 416 Q HN 0.257 nan 8.270 nan 0.000 0.436 417 N N 0.084 118.837 118.700 0.088 0.000 2.204 417 N HA 0.190 4.930 4.740 -0.001 0.000 0.219 417 N C -0.715 174.866 175.510 0.118 0.000 1.151 417 N CA -0.128 52.977 53.050 0.091 0.000 0.867 417 N CB 0.521 39.061 38.487 0.089 0.000 1.043 417 N HN 0.115 nan 8.380 nan 0.000 0.516 418 L N 1.247 122.545 121.223 0.125 0.000 2.452 418 L HA 0.121 4.460 4.340 -0.001 0.000 0.267 418 L C 1.555 178.465 176.870 0.067 0.000 1.188 418 L CA 0.141 55.046 54.840 0.108 0.000 0.821 418 L CB 0.486 42.561 42.059 0.026 0.000 1.102 418 L HN 0.133 nan 8.230 nan 0.000 0.470 419 T N -1.065 113.524 114.554 0.060 0.000 2.788 419 T HA 0.140 4.490 4.350 -0.001 0.000 0.287 419 T C 1.195 175.900 174.700 0.009 0.000 1.007 419 T CA -0.476 61.645 62.100 0.035 0.000 1.005 419 T CB 0.650 69.539 68.868 0.036 0.000 1.012 419 T HN 0.485 nan 8.240 nan 0.000 0.530 420 K N 0.728 121.130 120.400 0.005 0.000 2.009 420 K HA -0.106 4.213 4.320 -0.001 0.000 0.210 420 K C 2.180 178.766 176.600 -0.024 0.000 1.049 420 K CA 1.732 58.013 56.287 -0.009 0.000 0.929 420 K CB -0.457 32.040 32.500 -0.006 0.000 0.714 420 K HN 0.664 nan 8.250 nan 0.000 0.440 421 K N 0.442 120.831 120.400 -0.019 0.000 2.147 421 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 421 K C 2.317 178.894 176.600 -0.040 0.000 1.049 421 K CA 1.174 57.443 56.287 -0.029 0.000 0.936 421 K CB -0.040 32.449 32.500 -0.018 0.000 0.722 421 K HN 0.298 nan 8.250 nan 0.000 0.446 422 Q N 0.303 120.085 119.800 -0.030 0.000 2.084 422 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 422 Q C 2.220 178.142 176.000 -0.129 0.000 0.978 422 Q CA 1.199 56.972 55.803 -0.050 0.000 0.844 422 Q CB -0.015 28.720 28.738 -0.005 0.000 0.898 422 Q HN 0.241 nan 8.270 nan 0.000 0.426 423 R N 0.457 120.885 120.500 -0.120 0.000 2.066 423 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 423 R C 2.310 178.521 176.300 -0.148 0.000 1.131 423 R CA 1.487 57.487 56.100 -0.166 0.000 0.955 423 R CB -0.019 30.227 30.300 -0.089 0.000 0.851 423 R HN 0.339 nan 8.270 nan 0.000 0.432 424 Q N -0.599 119.140 119.800 -0.102 0.000 2.084 424 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 424 Q C 2.180 178.119 176.000 -0.102 0.000 0.978 424 Q CA 1.774 57.520 55.803 -0.095 0.000 0.844 424 Q CB -0.156 28.536 28.738 -0.078 0.000 0.898 424 Q HN 0.195 nan 8.270 nan 0.000 0.426 425 S N 0.495 116.135 115.700 -0.099 0.000 2.368 425 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 425 S C 1.859 176.414 174.600 -0.074 0.000 1.029 425 S CA 0.716 58.863 58.200 -0.087 0.000 0.988 425 S CB -0.143 63.017 63.200 -0.067 0.000 0.838 425 S HN 0.287 nan 8.310 nan 0.000 0.462 426 L N 2.284 123.427 121.223 -0.135 0.000 2.017 426 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 426 L C 2.515 179.349 176.870 -0.060 0.000 1.073 426 L CA 2.232 56.966 54.840 -0.177 0.000 0.745 426 L CB -0.897 40.895 42.059 -0.446 0.000 0.894 426 L HN 0.352 nan 8.230 nan 0.000 0.432 427 R N -0.407 120.052 120.500 -0.069 0.000 2.083 427 R HA -0.225 4.114 4.340 -0.001 0.000 0.237 427 R C 2.484 178.783 176.300 -0.002 0.000 1.137 427 R CA 1.930 58.024 56.100 -0.010 0.000 0.951 427 R CB -0.379 29.805 30.300 -0.194 0.000 0.851 427 R HN 0.328 nan 8.270 nan 0.000 0.434 428 K N 0.283 120.665 120.400 -0.030 0.000 2.032 428 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 428 K C 2.130 178.787 176.600 0.095 0.000 1.048 428 K CA 2.032 58.321 56.287 0.003 0.000 0.927 428 K CB -0.110 32.366 32.500 -0.040 0.000 0.712 428 K HN 0.294 nan 8.250 nan 0.000 0.441 429 M N 0.328 120.000 119.600 0.121 0.000 2.117 429 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 429 M C 2.213 178.602 176.300 0.149 0.000 1.065 429 M CA 1.228 56.629 55.300 0.168 0.000 1.114 429 M CB -0.118 32.568 32.600 0.143 0.000 1.361 429 M HN -0.028 nan 8.290 nan 0.000 0.408 430 V N 0.615 120.644 119.914 0.192 0.000 2.358 430 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 430 V C 2.197 178.442 176.094 0.252 0.000 1.047 430 V CA 1.589 64.052 62.300 0.272 0.000 1.035 430 V CB -0.507 31.613 31.823 0.494 0.000 0.658 430 V HN 0.410 nan 8.190 nan 0.000 0.452 431 I N 0.279 120.984 120.570 0.225 0.000 2.127 431 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 431 I C 2.323 178.508 176.117 0.113 0.000 1.075 431 I CA 1.851 63.241 61.300 0.149 0.000 1.334 431 I CB -0.552 37.484 38.000 0.060 0.000 1.040 431 I HN 0.315 nan 8.210 nan 0.000 0.405 432 D N 0.787 121.251 120.400 0.107 0.000 2.149 432 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 432 D C 2.188 178.527 176.300 0.065 0.000 0.990 432 D CA 1.393 55.444 54.000 0.085 0.000 0.839 432 D CB -0.169 40.693 40.800 0.104 0.000 0.948 432 D HN 0.372 nan 8.370 nan 0.000 0.460 433 I N -0.015 120.601 120.570 0.076 0.000 2.333 433 I HA -0.176 3.993 4.170 -0.001 0.000 0.246 433 I C 2.345 178.505 176.117 0.071 0.000 1.106 433 I CA 0.435 61.767 61.300 0.053 0.000 1.411 433 I CB 0.019 38.044 38.000 0.042 0.000 1.082 433 I HN -0.132 nan 8.210 nan 0.000 0.420 434 V N 1.007 120.986 119.914 0.108 0.000 2.358 434 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 434 V C 2.386 178.553 176.094 0.121 0.000 1.047 434 V CA 1.491 63.874 62.300 0.138 0.000 1.035 434 V CB -0.506 31.420 31.823 0.172 0.000 0.658 434 V HN 0.353 nan 8.190 nan 0.000 0.452 435 L N 0.519 121.794 121.223 0.087 0.000 2.079 435 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 435 L C 2.583 179.479 176.870 0.044 0.000 1.081 435 L CA 1.634 56.507 54.840 0.055 0.000 0.752 435 L CB -0.799 41.282 42.059 0.035 0.000 0.896 435 L HN 0.382 nan 8.230 nan 0.000 0.433 436 A N -0.308 122.533 122.820 0.035 0.000 2.216 436 A HA -0.131 4.188 4.320 -0.001 0.000 0.214 436 A C 2.159 179.746 177.584 0.005 0.000 1.160 436 A CA 1.640 53.673 52.037 -0.006 0.000 0.725 436 A CB -0.758 18.229 19.000 -0.022 0.000 0.784 436 A HN 0.549 nan 8.150 nan 0.000 0.472 437 T N -2.993 111.618 114.554 0.096 0.000 3.107 437 T HA 0.063 4.412 4.350 -0.001 0.000 0.249 437 T C 0.424 175.255 174.700 0.220 0.000 1.096 437 T CA 0.242 62.462 62.100 0.200 0.000 1.012 437 T CB -0.302 68.720 68.868 0.256 0.000 0.977 437 T HN 0.279 nan 8.240 nan 0.000 0.527 438 D N 1.740 122.220 120.400 0.133 0.000 2.412 438 D HA 0.027 4.666 4.640 -0.001 0.000 0.257 438 D C 1.231 177.602 176.300 0.118 0.000 1.217 438 D CA -0.235 53.830 54.000 0.108 0.000 0.897 438 D CB 0.723 41.554 40.800 0.051 0.000 1.132 438 D HN 0.028 nan 8.370 nan 0.000 0.493 439 M N 2.650 122.342 119.600 0.153 0.000 2.279 439 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 439 M C 2.066 178.472 176.300 0.175 0.000 1.062 439 M CA 0.781 56.218 55.300 0.229 0.000 1.099 439 M CB -1.258 31.376 32.600 0.057 0.000 1.394 439 M HN 0.513 nan 8.290 nan 0.000 0.426 440 S N -0.062 115.668 115.700 0.049 0.000 2.469 440 S HA -0.079 4.391 4.470 -0.001 0.000 0.238 440 S C 1.541 176.191 174.600 0.084 0.000 0.998 440 S CA 0.692 58.917 58.200 0.042 0.000 0.957 440 S CB -0.211 62.983 63.200 -0.011 0.000 0.764 440 S HN 0.315 nan 8.310 nan 0.000 0.514 441 K N 0.740 121.181 120.400 0.070 0.000 2.444 441 K HA 0.122 4.442 4.320 -0.001 0.000 0.193 441 K C 1.469 178.074 176.600 0.008 0.000 1.024 441 K CA 0.670 56.969 56.287 0.021 0.000 1.077 441 K CB -0.680 31.802 32.500 -0.030 0.000 0.833 441 K HN 0.720 nan 8.250 nan 0.000 0.517 442 H N 1.705 120.793 119.070 0.029 0.000 2.265 442 H HA -0.121 4.433 4.556 -0.002 0.000 0.293 442 H C 1.868 177.234 175.328 0.062 0.000 1.089 442 H CA 2.228 58.313 56.048 0.062 0.000 1.244 442 H CB 0.135 30.115 29.762 0.363 0.000 1.355 442 H HN -0.099 nan 8.280 nan 0.000 0.485 443 M N 0.571 120.207 119.600 0.060 0.000 2.080 443 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 443 M C 1.958 178.206 176.300 -0.087 0.000 1.068 443 M CA 1.391 56.680 55.300 -0.019 0.000 1.109 443 M CB -1.044 31.628 32.600 0.120 0.000 1.342 443 M HN 0.443 nan 8.290 nan 0.000 0.405 444 N N 0.506 119.178 118.700 -0.047 0.000 2.120 444 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 444 N C 1.798 177.257 175.510 -0.084 0.000 1.024 444 N CA 1.025 54.046 53.050 -0.049 0.000 0.852 444 N CB -0.623 37.848 38.487 -0.027 0.000 1.003 444 N HN 0.199 nan 8.380 nan 0.000 0.424 445 L N 0.886 122.031 121.223 -0.129 0.000 2.017 445 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 445 L C 2.143 178.929 176.870 -0.140 0.000 1.073 445 L CA 1.133 55.887 54.840 -0.144 0.000 0.745 445 L CB -0.815 41.107 42.059 -0.228 0.000 0.894 445 L HN 0.102 nan 8.230 nan 0.000 0.432 446 L N -0.720 120.370 121.223 -0.222 0.000 2.093 446 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 446 L C 2.478 179.285 176.870 -0.105 0.000 1.085 446 L CA 1.890 56.618 54.840 -0.187 0.000 0.755 446 L CB -0.937 40.928 42.059 -0.323 0.000 0.904 446 L HN 0.263 nan 8.230 nan 0.000 0.435 447 A N -0.423 122.342 122.820 -0.093 0.000 1.859 447 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 447 A C 2.045 179.604 177.584 -0.041 0.000 1.198 447 A CA 2.175 54.183 52.037 -0.049 0.000 0.629 447 A CB -1.102 17.877 19.000 -0.034 0.000 0.830 447 A HN 0.547 nan 8.150 nan 0.000 0.446 448 D N -0.640 119.733 120.400 -0.044 0.000 2.158 448 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 448 D C 1.776 178.057 176.300 -0.032 0.000 0.995 448 D CA 1.461 55.440 54.000 -0.035 0.000 0.846 448 D CB -0.347 40.432 40.800 -0.035 0.000 0.941 448 D HN 0.354 nan 8.370 nan 0.000 0.456 449 L N 1.028 122.229 121.223 -0.036 0.000 2.217 449 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 449 L C 1.947 178.800 176.870 -0.028 0.000 1.107 449 L CA 1.485 56.311 54.840 -0.023 0.000 0.783 449 L CB -0.136 41.918 42.059 -0.009 0.000 0.919 449 L HN -0.171 nan 8.230 nan 0.000 0.442 450 K N -1.247 119.134 120.400 -0.031 0.000 2.057 450 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 450 K C 1.817 178.398 176.600 -0.030 0.000 1.050 450 K CA 1.814 58.083 56.287 -0.030 0.000 0.935 450 K CB -0.324 32.161 32.500 -0.025 0.000 0.715 450 K HN 0.344 nan 8.250 nan 0.000 0.439 451 T N 1.556 116.094 114.554 -0.027 0.000 2.881 451 T HA -0.154 4.195 4.350 -0.001 0.000 0.270 451 T C 1.662 176.344 174.700 -0.029 0.000 1.068 451 T CA 1.224 63.309 62.100 -0.025 0.000 1.131 451 T CB -0.055 68.800 68.868 -0.021 0.000 0.871 451 T HN 0.268 nan 8.240 nan 0.000 0.479 452 M N 0.736 120.317 119.600 -0.032 0.000 2.349 452 M HA 0.023 4.502 4.480 -0.001 0.000 0.266 452 M C 1.670 177.941 176.300 -0.048 0.000 1.076 452 M CA 1.050 56.328 55.300 -0.037 0.000 1.126 452 M CB 0.061 32.641 32.600 -0.033 0.000 1.392 452 M HN 0.054 nan 8.290 nan 0.000 0.440 453 V N -0.006 119.877 119.914 -0.052 0.000 2.725 453 V HA -0.107 4.012 4.120 -0.001 0.000 0.247 453 V C 1.880 177.940 176.094 -0.057 0.000 1.058 453 V CA 1.368 63.630 62.300 -0.064 0.000 1.080 453 V CB -0.608 31.173 31.823 -0.070 0.000 0.713 453 V HN 0.464 nan 8.190 nan 0.000 0.465 454 E N 0.922 121.095 120.200 -0.046 0.000 2.114 454 E HA -0.232 4.117 4.350 -0.001 0.000 0.199 454 E C 1.791 178.367 176.600 -0.041 0.000 1.008 454 E CA 2.037 58.413 56.400 -0.040 0.000 0.810 454 E CB -0.095 29.587 29.700 -0.031 0.000 0.739 454 E HN 0.752 nan 8.360 nan 0.000 0.456 455 T N -1.565 112.965 114.554 -0.040 0.000 3.243 455 T HA 0.192 4.542 4.350 -0.001 0.000 0.264 455 T C 0.164 174.837 174.700 -0.045 0.000 1.000 455 T CA -0.553 61.524 62.100 -0.038 0.000 0.901 455 T CB 0.112 68.962 68.868 -0.031 0.000 1.083 455 T HN -0.060 nan 8.240 nan 0.000 0.559 456 K N 1.818 122.185 120.400 -0.054 0.000 2.485 456 K HA 0.118 4.437 4.320 -0.001 0.000 0.277 456 K C -0.336 176.229 176.600 -0.059 0.000 0.990 456 K CA 0.005 56.254 56.287 -0.064 0.000 0.994 456 K CB 0.416 32.869 32.500 -0.077 0.000 0.906 456 K HN 0.160 nan 8.250 nan 0.000 0.488 457 K N 3.732 124.095 120.400 -0.063 0.000 2.443 457 K HA 0.259 4.578 4.320 -0.001 0.000 0.252 457 K C -1.296 175.265 176.600 -0.066 0.000 0.933 457 K CA -0.835 55.417 56.287 -0.057 0.000 0.792 457 K CB 1.765 34.234 32.500 -0.050 0.000 1.185 457 K HN 0.525 nan 8.250 nan 0.000 0.425 458 V N -0.304 119.574 119.914 -0.059 0.000 2.715 458 V HA 0.583 4.703 4.120 -0.001 0.000 0.310 458 V C 0.387 176.450 176.094 -0.053 0.000 1.054 458 V CA -0.825 61.438 62.300 -0.062 0.000 0.928 458 V CB 1.226 33.014 31.823 -0.058 0.000 1.007 458 V HN 0.883 nan 8.190 nan 0.000 0.437 459 T N 0.319 114.839 114.554 -0.056 0.000 2.726 459 T HA 0.231 4.580 4.350 -0.001 0.000 0.294 459 T C 1.522 176.198 174.700 -0.040 0.000 1.013 459 T CA 0.325 62.396 62.100 -0.048 0.000 0.996 459 T CB 0.903 69.740 68.868 -0.052 0.000 1.016 459 T HN 1.522 nan 8.240 nan 0.000 0.529 460 S N 0.494 116.173 115.700 -0.034 0.000 2.382 460 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 460 S C 2.183 176.765 174.600 -0.029 0.000 1.027 460 S CA 1.252 59.435 58.200 -0.029 0.000 0.991 460 S CB -1.391 61.794 63.200 -0.025 0.000 0.823 460 S HN 1.065 nan 8.310 nan 0.000 0.469 461 S N 0.966 116.647 115.700 -0.032 0.000 2.537 461 S HA 0.244 4.713 4.470 -0.001 0.000 0.240 461 S C 1.674 176.252 174.600 -0.036 0.000 0.981 461 S CA 0.944 59.124 58.200 -0.033 0.000 0.948 461 S CB -1.199 61.980 63.200 -0.035 0.000 0.759 461 S HN 1.748 nan 8.310 nan 0.000 0.531 462 G N -0.400 108.376 108.800 -0.039 0.000 2.157 462 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 462 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 462 G C 0.063 174.931 174.900 -0.054 0.000 0.979 462 G CA 0.097 45.172 45.100 -0.041 0.000 0.650 462 G HN 0.656 nan 8.290 nan 0.000 0.529 463 V N 0.519 120.396 119.914 -0.062 0.000 2.863 463 V HA 0.666 4.786 4.120 -0.001 0.000 0.307 463 V C 0.973 177.010 176.094 -0.095 0.000 1.061 463 V CA -0.660 61.591 62.300 -0.080 0.000 1.024 463 V CB 1.723 33.498 31.823 -0.081 0.000 1.049 463 V HN 0.432 nan 8.190 nan 0.000 0.471 464 L N 3.526 124.676 121.223 -0.122 0.000 2.410 464 L HA 0.317 4.657 4.340 -0.001 0.000 0.273 464 L C -0.431 176.354 176.870 -0.141 0.000 1.152 464 L CA 0.190 54.950 54.840 -0.135 0.000 0.855 464 L CB 0.881 42.842 42.059 -0.163 0.000 1.129 464 L HN 0.575 nan 8.230 nan 0.000 0.463 465 L N 6.625 127.780 121.223 -0.113 0.000 2.264 465 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 465 L C -1.136 175.675 176.870 -0.099 0.000 1.044 465 L CA 0.120 54.898 54.840 -0.102 0.000 0.807 465 L CB 0.746 42.761 42.059 -0.074 0.000 1.192 465 L HN 0.494 nan 8.230 nan 0.000 0.425 466 L N 5.478 126.635 121.223 -0.111 0.000 2.377 466 L HA 0.422 4.761 4.340 -0.001 0.000 0.270 466 L C 0.077 176.916 176.870 -0.052 0.000 0.991 466 L CA -0.433 54.357 54.840 -0.084 0.000 0.851 466 L CB 1.504 43.498 42.059 -0.107 0.000 1.218 466 L HN 0.517 nan 8.230 nan 0.000 0.420 467 D N 1.824 122.206 120.400 -0.030 0.000 2.340 467 D HA 0.028 4.667 4.640 -0.001 0.000 0.220 467 D C 0.045 176.353 176.300 0.012 0.000 1.039 467 D CA 0.555 54.548 54.000 -0.013 0.000 0.866 467 D CB 0.320 41.113 40.800 -0.013 0.000 0.913 467 D HN 0.740 nan 8.370 nan 0.000 0.523 468 N N -2.247 116.468 118.700 0.025 0.000 2.927 468 N HA 0.032 4.771 4.740 -0.001 0.000 0.248 468 N C 0.046 175.615 175.510 0.098 0.000 1.443 468 N CA -0.820 52.270 53.050 0.066 0.000 0.870 468 N CB 0.624 39.143 38.487 0.054 0.000 1.444 468 N HN -0.274 nan 8.380 nan 0.000 0.519 469 Y N 0.370 120.686 120.300 0.028 0.000 2.293 469 Y HA -0.040 4.509 4.550 -0.002 0.000 0.291 469 Y C 2.399 178.325 175.900 0.044 0.000 1.137 469 Y CA 2.025 60.149 58.100 0.040 0.000 1.202 469 Y CB -0.261 38.217 38.460 0.030 0.000 0.990 469 Y HN 0.713 nan 8.280 nan 0.000 0.537 470 S N -0.301 115.380 115.700 -0.031 0.000 2.368 470 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 470 S C 1.712 176.230 174.600 -0.137 0.000 1.029 470 S CA 1.798 59.935 58.200 -0.104 0.000 0.988 470 S CB -0.426 62.780 63.200 0.009 0.000 0.838 470 S HN 0.589 nan 8.310 nan 0.000 0.462 471 D N 0.704 121.061 120.400 -0.072 0.000 2.183 471 D HA 0.030 4.669 4.640 -0.001 0.000 0.203 471 D C 2.295 178.578 176.300 -0.029 0.000 0.969 471 D CA 0.659 54.632 54.000 -0.045 0.000 0.842 471 D CB -0.224 40.560 40.800 -0.026 0.000 0.957 471 D HN 0.428 nan 8.370 nan 0.000 0.484 472 R N 0.137 120.613 120.500 -0.041 0.000 2.062 472 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 472 R C 2.255 178.561 176.300 0.010 0.000 1.136 472 R CA 0.611 56.757 56.100 0.077 0.000 0.948 472 R CB -0.347 30.018 30.300 0.108 0.000 0.845 472 R HN 0.088 nan 8.270 nan 0.000 0.430 473 I N 1.483 121.874 120.570 -0.299 0.000 2.286 473 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 473 I C 2.460 178.491 176.117 -0.143 0.000 1.115 473 I CA 1.507 62.616 61.300 -0.318 0.000 1.392 473 I CB -0.347 37.273 38.000 -0.633 0.000 1.065 473 I HN 0.191 nan 8.210 nan 0.000 0.418 474 Q N -0.406 119.327 119.800 -0.112 0.000 2.119 474 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 474 Q C 2.180 178.192 176.000 0.019 0.000 0.972 474 Q CA 1.916 57.692 55.803 -0.046 0.000 0.847 474 Q CB 0.007 28.722 28.738 -0.039 0.000 0.903 474 Q HN 0.396 nan 8.270 nan 0.000 0.433 475 V N 0.931 120.888 119.914 0.071 0.000 2.358 475 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 475 V C 2.237 178.431 176.094 0.166 0.000 1.047 475 V CA 1.438 63.849 62.300 0.185 0.000 1.035 475 V CB -0.395 31.597 31.823 0.281 0.000 0.658 475 V HN 0.387 nan 8.190 nan 0.000 0.452 476 L N -0.807 120.434 121.223 0.030 0.000 2.109 476 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 476 L C 2.597 179.432 176.870 -0.058 0.000 1.086 476 L CA 1.383 56.161 54.840 -0.103 0.000 0.760 476 L CB -0.595 41.336 42.059 -0.214 0.000 0.910 476 L HN 0.332 nan 8.230 nan 0.000 0.437 477 Q N -0.103 119.678 119.800 -0.032 0.000 2.050 477 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 477 Q C 2.063 178.060 176.000 -0.004 0.000 0.980 477 Q CA 1.436 57.227 55.803 -0.020 0.000 0.840 477 Q CB -0.113 28.609 28.738 -0.027 0.000 0.898 477 Q HN 0.493 nan 8.270 nan 0.000 0.424 478 N N 0.231 118.941 118.700 0.015 0.000 2.244 478 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 478 N C 1.746 177.174 175.510 -0.138 0.000 1.016 478 N CA 0.857 53.919 53.050 0.021 0.000 0.866 478 N CB -0.052 38.495 38.487 0.099 0.000 0.980 478 N HN 0.286 nan 8.380 nan 0.000 0.430 479 M N 0.751 120.253 119.600 -0.162 0.000 2.067 479 M HA -0.126 4.353 4.480 -0.001 0.000 0.260 479 M C 1.808 177.919 176.300 -0.315 0.000 1.069 479 M CA 1.416 56.465 55.300 -0.419 0.000 1.117 479 M CB 0.050 32.548 32.600 -0.170 0.000 1.334 479 M HN -0.151 nan 8.290 nan 0.000 0.407 480 V N -0.241 119.576 119.914 -0.160 0.000 2.515 480 V HA -0.250 3.869 4.120 -0.001 0.000 0.250 480 V C 2.311 178.349 176.094 -0.095 0.000 1.058 480 V CA 2.121 64.342 62.300 -0.132 0.000 1.064 480 V CB -1.247 30.514 31.823 -0.104 0.000 0.675 480 V HN 0.611 nan 8.190 nan 0.000 0.461 481 H N -0.573 118.409 119.070 -0.147 0.000 2.389 481 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 481 H C 2.226 177.479 175.328 -0.125 0.000 1.081 481 H CA 2.069 58.069 56.048 -0.080 0.000 1.345 481 H CB -0.498 29.238 29.762 -0.044 0.000 1.393 481 H HN 0.391 nan 8.280 nan 0.000 0.520 482 C N 0.328 119.384 119.300 -0.406 0.000 2.429 482 C HA -0.006 4.453 4.460 -0.001 0.000 0.277 482 C C 3.096 178.026 174.990 -0.100 0.000 1.262 482 C CA 1.015 59.660 59.018 -0.620 0.000 1.733 482 C CB -1.312 25.643 27.740 -1.309 0.000 2.010 482 C HN 0.787 nan 8.230 nan 0.000 0.483 483 A N 0.280 123.044 122.820 -0.094 0.000 1.877 483 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 483 A C 1.906 179.468 177.584 -0.037 0.000 1.186 483 A CA 2.290 54.331 52.037 0.006 0.000 0.620 483 A CB -0.762 18.187 19.000 -0.085 0.000 0.822 483 A HN 0.535 nan 8.150 nan 0.000 0.443 484 D N -0.343 120.016 120.400 -0.070 0.000 2.149 484 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 484 D C 1.097 177.482 176.300 0.142 0.000 0.990 484 D CA 0.902 54.929 54.000 0.045 0.000 0.839 484 D CB -0.109 40.746 40.800 0.092 0.000 0.948 484 D HN 0.389 nan 8.370 nan 0.000 0.460 485 L N 0.429 121.689 121.223 0.061 0.000 3.034 485 L HA 0.166 4.505 4.340 -0.001 0.000 0.245 485 L C 1.372 178.400 176.870 0.262 0.000 1.295 485 L CA -0.044 54.878 54.840 0.137 0.000 1.068 485 L CB 0.240 42.272 42.059 -0.045 0.000 1.426 485 L HN -0.012 nan 8.230 nan 0.000 0.531 486 S N -3.079 112.744 115.700 0.206 0.000 2.548 486 S HA -0.021 4.448 4.470 -0.001 0.000 0.215 486 S C 1.226 175.794 174.600 -0.053 0.000 0.976 486 S CA -0.057 58.254 58.200 0.184 0.000 0.908 486 S CB -0.208 63.070 63.200 0.131 0.000 0.781 486 S HN 0.508 nan 8.310 nan 0.000 0.519 487 N N 2.899 121.562 118.700 -0.062 0.000 2.061 487 N HA -0.068 4.672 4.740 -0.001 0.000 0.193 487 N C -1.317 174.008 175.510 -0.309 0.000 1.030 487 N CA 1.537 54.535 53.050 -0.086 0.000 0.856 487 N CB -0.855 37.675 38.487 0.072 0.000 1.023 487 N HN 0.424 nan 8.380 nan 0.000 0.424 488 P HA -0.053 nan 4.420 nan 0.000 0.234 488 P C 0.890 177.860 177.300 -0.549 0.000 1.167 488 P CA 1.149 63.571 63.100 -1.129 0.000 0.763 488 P CB 0.028 31.385 31.700 -0.572 0.000 0.835 489 T N -5.551 108.814 114.554 -0.314 0.000 3.069 489 T HA 0.171 4.520 4.350 -0.001 0.000 0.252 489 T C 0.822 175.566 174.700 0.073 0.000 1.053 489 T CA -0.169 61.828 62.100 -0.171 0.000 0.964 489 T CB -0.129 68.507 68.868 -0.387 0.000 1.005 489 T HN -0.168 nan 8.240 nan 0.000 0.532 490 K N 2.188 122.584 120.400 -0.007 0.000 2.090 490 K HA 0.434 4.753 4.320 -0.001 0.000 0.250 490 K C -2.780 173.874 176.600 0.089 0.000 1.004 490 K CA -2.786 53.510 56.287 0.014 0.000 0.919 490 K CB 0.056 32.532 32.500 -0.039 0.000 1.045 490 K HN 0.040 nan 8.250 nan 0.000 0.471 491 P HA -0.104 nan 4.420 nan 0.000 0.263 491 P C 0.961 178.318 177.300 0.095 0.000 1.175 491 P CA 0.066 63.216 63.100 0.083 0.000 0.761 491 P CB 0.318 32.064 31.700 0.077 0.000 0.794 492 L N 4.741 125.989 121.223 0.043 0.000 2.137 492 L HA -0.327 4.013 4.340 -0.001 0.000 0.213 492 L C 2.698 179.532 176.870 -0.060 0.000 1.085 492 L CA 2.835 57.668 54.840 -0.012 0.000 0.760 492 L CB -1.673 40.220 42.059 -0.276 0.000 0.893 492 L HN 0.469 nan 8.230 nan 0.000 0.434 493 Q N -0.549 119.206 119.800 -0.076 0.000 2.061 493 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 493 Q C 2.255 178.234 176.000 -0.034 0.000 0.984 493 Q CA 2.460 58.204 55.803 -0.099 0.000 0.846 493 Q CB -1.257 27.427 28.738 -0.091 0.000 0.902 493 Q HN 0.723 nan 8.270 nan 0.000 0.421 494 L N -1.314 119.959 121.223 0.083 0.000 2.027 494 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 494 L C 2.719 179.772 176.870 0.304 0.000 1.074 494 L CA 1.574 56.533 54.840 0.198 0.000 0.745 494 L CB -0.506 41.703 42.059 0.250 0.000 0.898 494 L HN 0.601 nan 8.230 nan 0.000 0.433 495 Y N 1.423 121.854 120.300 0.219 0.000 2.128 495 Y HA -0.229 4.320 4.550 -0.002 0.000 0.284 495 Y C 2.744 178.805 175.900 0.268 0.000 1.154 495 Y CA 1.416 59.708 58.100 0.320 0.000 1.149 495 Y CB -0.393 38.218 38.460 0.252 0.000 0.976 495 Y HN 0.066 nan 8.280 nan 0.000 0.505 496 R N 0.005 120.567 120.500 0.104 0.000 2.120 496 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 496 R C 2.136 178.415 176.300 -0.036 0.000 1.123 496 R CA 1.672 57.744 56.100 -0.046 0.000 0.975 496 R CB -0.413 29.782 30.300 -0.176 0.000 0.866 496 R HN 0.572 nan 8.270 nan 0.000 0.446 497 Q N -0.868 118.868 119.800 -0.107 0.000 2.096 497 Q HA -0.120 4.220 4.340 -0.001 0.000 0.197 497 Q C 1.943 177.866 176.000 -0.127 0.000 0.964 497 Q CA 1.180 56.798 55.803 -0.308 0.000 0.838 497 Q CB -0.105 28.160 28.738 -0.788 0.000 0.906 497 Q HN 0.428 nan 8.270 nan 0.000 0.444 498 W N 0.697 122.096 121.300 0.165 0.000 2.358 498 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 498 W C 2.370 178.977 176.519 0.147 0.000 1.208 498 W CA 1.040 58.542 57.345 0.261 0.000 1.274 498 W CB -0.137 29.550 29.460 0.378 0.000 1.138 498 W HN 0.102 nan 8.180 nan 0.000 0.515 499 T N -0.059 114.689 114.554 0.323 0.000 2.708 499 T HA -0.209 4.140 4.350 -0.001 0.000 0.266 499 T C 1.061 175.732 174.700 -0.048 0.000 1.037 499 T CA 1.753 63.895 62.100 0.070 0.000 1.146 499 T CB -0.523 68.341 68.868 -0.007 0.000 0.865 499 T HN 0.026 nan 8.240 nan 0.000 0.435 500 D N 0.929 121.314 120.400 -0.025 0.000 2.104 500 D HA -0.044 4.596 4.640 -0.001 0.000 0.194 500 D C 2.434 178.672 176.300 -0.102 0.000 0.994 500 D CA 1.039 54.996 54.000 -0.072 0.000 0.830 500 D CB -0.227 40.525 40.800 -0.080 0.000 0.959 500 D HN 0.315 nan 8.370 nan 0.000 0.452 501 R N 0.201 120.677 120.500 -0.039 0.000 2.081 501 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 501 R C 2.528 178.773 176.300 -0.091 0.000 1.131 501 R CA 0.592 56.691 56.100 -0.002 0.000 0.960 501 R CB -0.294 30.093 30.300 0.144 0.000 0.856 501 R HN 0.229 nan 8.270 nan 0.000 0.436 502 I N 0.227 120.681 120.570 -0.194 0.000 2.439 502 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 502 I C 1.701 177.233 176.117 -0.976 0.000 1.139 502 I CA 0.873 61.737 61.300 -0.727 0.000 1.438 502 I CB 0.180 37.508 38.000 -1.120 0.000 1.085 502 I HN 0.195 nan 8.210 nan 0.000 0.427 503 M N 0.163 119.344 119.600 -0.697 0.000 2.156 503 M HA -0.204 4.275 4.480 -0.001 0.000 0.264 503 M C 2.108 177.865 176.300 -0.905 0.000 1.067 503 M CA 1.624 56.409 55.300 -0.859 0.000 1.131 503 M CB -1.398 30.815 32.600 -0.644 0.000 1.368 503 M HN 0.295 nan 8.290 nan 0.000 0.416 504 E N 0.542 120.481 120.200 -0.435 0.000 2.070 504 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 504 E C 1.945 178.470 176.600 -0.124 0.000 1.004 504 E CA 1.976 58.278 56.400 -0.163 0.000 0.805 504 E CB -0.173 29.491 29.700 -0.059 0.000 0.744 504 E HN 0.585 nan 8.360 nan 0.000 0.451 505 E N -0.912 119.178 120.200 -0.183 0.000 2.077 505 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 505 E C 1.861 178.499 176.600 0.065 0.000 0.989 505 E CA 1.289 57.649 56.400 -0.066 0.000 0.800 505 E CB -0.141 29.500 29.700 -0.097 0.000 0.746 505 E HN 0.314 nan 8.360 nan 0.000 0.452 506 F N 0.003 119.831 119.950 -0.203 0.000 2.134 506 F HA -0.153 4.374 4.527 0.001 0.000 0.299 506 F C 2.094 177.881 175.800 -0.022 0.000 1.097 506 F CA 0.774 58.674 58.000 -0.166 0.000 1.264 506 F CB -0.980 37.843 39.000 -0.296 0.000 1.001 506 F HN 0.110 nan 8.300 nan 0.000 0.479 507 F N 0.322 120.352 119.950 0.133 0.000 2.216 507 F HA -0.112 4.414 4.527 -0.002 0.000 0.300 507 F C 2.414 178.220 175.800 0.010 0.000 1.085 507 F CA 0.742 58.761 58.000 0.032 0.000 1.326 507 F CB -1.289 37.701 39.000 -0.016 0.000 1.027 507 F HN -0.047 nan 8.300 nan 0.000 0.497 508 R N -0.089 120.526 120.500 0.192 0.000 2.092 508 R HA -0.173 4.166 4.340 -0.001 0.000 0.231 508 R C 2.205 178.532 176.300 0.044 0.000 1.119 508 R CA 1.212 57.371 56.100 0.099 0.000 0.970 508 R CB -0.490 29.853 30.300 0.071 0.000 0.864 508 R HN 0.367 nan 8.270 nan 0.000 0.440 509 Q N -0.037 119.779 119.800 0.028 0.000 2.124 509 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 509 Q C 1.886 177.875 176.000 -0.020 0.000 0.977 509 Q CA 1.814 57.550 55.803 -0.111 0.000 0.850 509 Q CB -0.155 28.508 28.738 -0.124 0.000 0.901 509 Q HN 0.411 nan 8.270 nan 0.000 0.429 510 G N 0.180 109.026 108.800 0.076 0.000 2.421 510 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 510 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 510 G C 0.841 175.785 174.900 0.073 0.000 1.143 510 G CA 0.833 45.991 45.100 0.096 0.000 0.784 510 G HN 0.373 nan 8.290 nan 0.000 0.541 511 D N 0.594 121.032 120.400 0.062 0.000 2.144 511 D HA -0.032 4.607 4.640 -0.001 0.000 0.200 511 D C 2.581 178.924 176.300 0.071 0.000 0.978 511 D CA 0.487 54.517 54.000 0.050 0.000 0.833 511 D CB -0.225 40.599 40.800 0.041 0.000 0.961 511 D HN 0.224 nan 8.370 nan 0.000 0.470 512 R N 0.548 121.094 120.500 0.076 0.000 2.120 512 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 512 R C 2.066 178.482 176.300 0.194 0.000 1.123 512 R CA 0.921 57.095 56.100 0.123 0.000 0.975 512 R CB -0.031 30.328 30.300 0.098 0.000 0.866 512 R HN 0.332 nan 8.270 nan 0.000 0.446 513 E N -0.206 120.116 120.200 0.203 0.000 2.112 513 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 513 E C 2.041 178.715 176.600 0.123 0.000 0.979 513 E CA 0.532 57.062 56.400 0.217 0.000 0.814 513 E CB 0.069 29.893 29.700 0.207 0.000 0.762 513 E HN 0.184 nan 8.360 nan 0.000 0.460 514 R N 1.325 121.885 120.500 0.099 0.000 2.066 514 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 514 R C 1.740 178.080 176.300 0.066 0.000 1.131 514 R CA 1.338 57.482 56.100 0.073 0.000 0.955 514 R CB 0.093 30.432 30.300 0.066 0.000 0.851 514 R HN 0.088 nan 8.270 nan 0.000 0.432 515 E N -0.349 119.894 120.200 0.071 0.000 2.409 515 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 515 E C 1.528 178.162 176.600 0.057 0.000 1.024 515 E CA 0.594 57.030 56.400 0.061 0.000 0.861 515 E CB 0.155 29.893 29.700 0.063 0.000 0.788 515 E HN 0.259 nan 8.360 nan 0.000 0.521 516 R N -0.688 119.852 120.500 0.066 0.000 2.362 516 R HA 0.084 4.423 4.340 -0.001 0.000 0.227 516 R C 0.817 177.134 176.300 0.030 0.000 0.905 516 R CA 0.434 56.563 56.100 0.048 0.000 1.067 516 R CB 0.810 31.144 30.300 0.057 0.000 1.078 516 R HN 0.190 nan 8.270 nan 0.000 0.516 517 G N 1.656 110.477 108.800 0.034 0.000 2.160 517 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.251 517 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.251 517 G C 0.110 175.023 174.900 0.021 0.000 1.008 517 G CA 0.335 45.449 45.100 0.024 0.000 0.724 517 G HN 0.179 nan 8.290 nan 0.000 0.514 518 M N 0.191 119.811 119.600 0.032 0.000 2.359 518 M HA 0.372 4.851 4.480 -0.001 0.000 0.322 518 M C 0.711 177.035 176.300 0.040 0.000 1.166 518 M CA -0.457 54.860 55.300 0.028 0.000 1.067 518 M CB 0.781 33.402 32.600 0.034 0.000 1.523 518 M HN 0.102 nan 8.290 nan 0.000 0.467 519 E N 1.805 122.023 120.200 0.031 0.000 2.384 519 E HA 0.154 4.503 4.350 -0.001 0.000 0.266 519 E C -0.872 175.759 176.600 0.052 0.000 1.012 519 E CA 0.040 56.462 56.400 0.036 0.000 0.901 519 E CB 0.644 30.359 29.700 0.025 0.000 0.967 519 E HN 0.453 nan 8.360 nan 0.000 0.435 520 I N 2.676 123.279 120.570 0.055 0.000 2.471 520 I HA -0.022 4.147 4.170 -0.001 0.000 0.286 520 I C 0.631 176.781 176.117 0.055 0.000 1.079 520 I CA -0.013 61.325 61.300 0.064 0.000 1.398 520 I CB 0.819 38.855 38.000 0.060 0.000 1.403 520 I HN 0.319 nan 8.210 nan 0.000 0.530 521 S N 7.549 123.283 115.700 0.056 0.000 2.579 521 S HA 0.179 4.648 4.470 -0.001 0.000 0.275 521 S C -2.200 172.425 174.600 0.042 0.000 1.345 521 S CA -0.935 57.287 58.200 0.036 0.000 1.031 521 S CB 0.111 63.318 63.200 0.012 0.000 0.892 521 S HN 0.409 nan 8.310 nan 0.000 0.529 522 P HA 0.010 nan 4.420 nan 0.000 0.261 522 P C 0.337 177.673 177.300 0.061 0.000 1.173 522 P CA 0.506 63.658 63.100 0.087 0.000 0.760 522 P CB 0.094 31.883 31.700 0.148 0.000 0.783 523 M N -0.199 119.424 119.600 0.037 0.000 2.939 523 M HA -0.200 4.280 4.480 -0.001 0.000 0.194 523 M C 0.337 176.729 176.300 0.153 0.000 0.617 523 M CA 0.749 56.056 55.300 0.012 0.000 0.734 523 M CB -3.067 29.370 32.600 -0.272 0.000 2.637 523 M HN 0.367 nan 8.290 nan 0.000 0.316 524 C N -0.074 119.321 119.300 0.160 0.000 3.038 524 C HA 0.233 4.692 4.460 -0.001 0.000 0.279 524 C C 1.020 176.202 174.990 0.320 0.000 1.276 524 C CA -0.387 58.788 59.018 0.261 0.000 1.697 524 C CB -0.018 27.780 27.740 0.096 0.000 2.032 524 C HN 0.474 nan 8.230 nan 0.000 0.636 525 D N 1.594 122.105 120.400 0.185 0.000 2.359 525 D HA 0.104 4.743 4.640 -0.001 0.000 0.230 525 D C 1.129 177.202 176.300 -0.378 0.000 1.118 525 D CA -0.057 53.913 54.000 -0.050 0.000 0.844 525 D CB 0.869 41.665 40.800 -0.007 0.000 1.059 525 D HN 0.470 nan 8.370 nan 0.000 0.493 526 K N 3.044 122.930 120.400 -0.857 0.000 2.362 526 K HA -0.119 4.200 4.320 -0.001 0.000 0.200 526 K C 0.597 176.782 176.600 -0.692 0.000 1.046 526 K CA 0.928 56.386 56.287 -1.381 0.000 0.952 526 K CB 0.037 31.794 32.500 -1.239 0.000 0.753 526 K HN 0.394 nan 8.250 nan 0.000 0.466 527 H N 0.249 119.150 119.070 -0.280 0.000 2.539 527 H HA 0.150 4.705 4.556 -0.001 0.000 0.269 527 H C -0.285 174.980 175.328 -0.105 0.000 0.980 527 H CA 0.174 56.129 56.048 -0.156 0.000 1.152 527 H CB 0.310 30.012 29.762 -0.101 0.000 1.407 527 H HN 0.273 nan 8.280 nan 0.000 0.564 528 N N 0.612 119.298 118.700 -0.023 0.000 2.932 528 N HA 0.336 5.075 4.740 -0.001 0.000 0.242 528 N C -1.796 173.727 175.510 0.022 0.000 1.351 528 N CA -0.073 52.984 53.050 0.011 0.000 0.785 528 N CB 0.606 39.113 38.487 0.033 0.000 1.501 528 N HN 0.143 nan 8.380 nan 0.000 0.584 529 A N 1.369 124.212 122.820 0.039 0.000 2.437 529 A HA 0.662 4.982 4.320 -0.001 0.000 0.293 529 A C -0.953 176.681 177.584 0.084 0.000 1.038 529 A CA -0.605 51.495 52.037 0.106 0.000 0.708 529 A CB 1.220 20.371 19.000 0.252 0.000 1.251 529 A HN 0.300 nan 8.150 nan 0.000 0.409 530 S N 2.269 118.007 115.700 0.064 0.000 2.567 530 S HA 0.266 4.735 4.470 -0.001 0.000 0.262 530 S C 1.244 175.864 174.600 0.034 0.000 1.237 530 S CA -0.506 57.722 58.200 0.047 0.000 1.093 530 S CB 0.698 63.921 63.200 0.038 0.000 1.095 530 S HN 0.583 nan 8.310 nan 0.000 0.489 531 V N 2.623 122.564 119.914 0.046 0.000 2.295 531 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 531 V C 2.209 178.293 176.094 -0.017 0.000 1.049 531 V CA 1.814 64.119 62.300 0.008 0.000 1.024 531 V CB -0.532 31.315 31.823 0.040 0.000 0.648 531 V HN 0.535 nan 8.190 nan 0.000 0.447 532 E N 0.348 120.590 120.200 0.070 0.000 2.023 532 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 532 E C 2.249 178.890 176.600 0.069 0.000 1.003 532 E CA 1.450 57.941 56.400 0.152 0.000 0.809 532 E CB -0.333 29.458 29.700 0.152 0.000 0.755 532 E HN 0.480 nan 8.360 nan 0.000 0.449 533 K N 0.189 120.624 120.400 0.059 0.000 2.074 533 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 533 K C 2.312 178.947 176.600 0.058 0.000 1.048 533 K CA 1.734 58.058 56.287 0.062 0.000 0.926 533 K CB -0.257 32.276 32.500 0.054 0.000 0.713 533 K HN 0.199 nan 8.250 nan 0.000 0.444 534 S N 0.452 116.159 115.700 0.012 0.000 2.402 534 S HA -0.140 4.330 4.470 -0.001 0.000 0.229 534 S C 1.853 176.476 174.600 0.038 0.000 1.021 534 S CA 0.718 58.919 58.200 0.001 0.000 0.974 534 S CB -0.116 63.025 63.200 -0.099 0.000 0.800 534 S HN 0.194 nan 8.310 nan 0.000 0.484 535 Q N 1.061 120.825 119.800 -0.059 0.000 2.123 535 Q HA 0.104 4.443 4.340 -0.001 0.000 0.199 535 Q C 2.541 178.627 176.000 0.143 0.000 0.966 535 Q CA 1.139 56.916 55.803 -0.043 0.000 0.845 535 Q CB -0.905 27.409 28.738 -0.708 0.000 0.907 535 Q HN 0.571 nan 8.270 nan 0.000 0.439 536 V N 0.333 120.325 119.914 0.130 0.000 2.358 536 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 536 V C 2.289 178.514 176.094 0.218 0.000 1.047 536 V CA 1.915 64.323 62.300 0.179 0.000 1.035 536 V CB -1.185 30.732 31.823 0.157 0.000 0.658 536 V HN 0.406 nan 8.190 nan 0.000 0.452 537 G N -0.828 108.124 108.800 0.254 0.000 2.408 537 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 537 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 537 G C 1.525 176.687 174.900 0.436 0.000 1.150 537 G CA 0.813 46.135 45.100 0.370 0.000 0.776 537 G HN 0.442 nan 8.290 nan 0.000 0.542 538 F N 1.594 121.654 119.950 0.185 0.000 2.102 538 F HA -0.001 4.525 4.527 -0.002 0.000 0.298 538 F C 2.406 178.279 175.800 0.122 0.000 1.105 538 F CA 0.942 59.033 58.000 0.152 0.000 1.239 538 F CB -0.371 38.710 39.000 0.135 0.000 0.991 538 F HN 0.115 nan 8.300 nan 0.000 0.474 539 I N 0.040 120.660 120.570 0.084 0.000 2.202 539 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 539 I C 2.015 178.147 176.117 0.025 0.000 1.091 539 I CA 1.523 62.802 61.300 -0.034 0.000 1.368 539 I CB -0.570 37.474 38.000 0.073 0.000 1.058 539 I HN 0.007 nan 8.210 nan 0.000 0.410 540 D N -0.167 120.267 120.400 0.057 0.000 2.144 540 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 540 D C 1.808 177.989 176.300 -0.198 0.000 0.978 540 D CA 1.657 55.603 54.000 -0.091 0.000 0.833 540 D CB -0.062 40.644 40.800 -0.157 0.000 0.961 540 D HN 0.399 nan 8.370 nan 0.000 0.470 541 Y N -1.149 119.185 120.300 0.056 0.000 2.462 541 Y HA 0.274 4.824 4.550 -0.001 0.000 0.253 541 Y C 1.710 177.605 175.900 -0.008 0.000 1.095 541 Y CA -0.020 58.112 58.100 0.054 0.000 1.283 541 Y CB 0.606 39.115 38.460 0.083 0.000 1.138 541 Y HN -0.123 nan 8.280 nan 0.000 0.522 542 I N -2.472 118.099 120.570 0.001 0.000 3.623 542 I HA -0.024 4.145 4.170 -0.001 0.000 0.253 542 I C 1.803 177.777 176.117 -0.238 0.000 1.144 542 I CA 0.357 61.499 61.300 -0.264 0.000 1.461 542 I CB -0.332 37.234 38.000 -0.723 0.000 1.575 542 I HN -0.271 nan 8.210 nan 0.000 0.445 543 V N 0.968 120.649 119.914 -0.388 0.000 2.358 543 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 543 V C 2.444 178.581 176.094 0.073 0.000 1.047 543 V CA 2.124 64.282 62.300 -0.237 0.000 1.035 543 V CB -0.916 30.616 31.823 -0.486 0.000 0.658 543 V HN 0.496 nan 8.190 nan 0.000 0.452 544 H N 0.933 119.988 119.070 -0.026 0.000 2.299 544 H HA -0.091 4.464 4.556 -0.002 0.000 0.302 544 H C -0.044 175.327 175.328 0.072 0.000 1.078 544 H CA 2.121 58.198 56.048 0.048 0.000 1.323 544 H CB -0.910 28.856 29.762 0.006 0.000 1.381 544 H HN 0.320 nan 8.280 nan 0.000 0.498 545 P HA -0.160 nan 4.420 nan 0.000 0.217 545 P C 1.822 179.114 177.300 -0.013 0.000 1.148 545 P CA 0.902 64.009 63.100 0.012 0.000 0.828 545 P CB -0.149 31.596 31.700 0.076 0.000 0.783 546 L N -1.764 119.465 121.223 0.011 0.000 2.007 546 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 546 L C 2.071 178.874 176.870 -0.113 0.000 1.073 546 L CA 1.748 56.557 54.840 -0.052 0.000 0.744 546 L CB -1.494 40.520 42.059 -0.075 0.000 0.898 546 L HN -0.074 nan 8.230 nan 0.000 0.435 547 W N 0.392 121.661 121.300 -0.052 0.000 2.465 547 W HA -0.094 4.566 4.660 -0.000 0.000 0.268 547 W C 2.580 179.078 176.519 -0.035 0.000 1.242 547 W CA 1.235 58.567 57.345 -0.021 0.000 1.248 547 W CB -0.048 29.369 29.460 -0.070 0.000 1.118 547 W HN 0.349 nan 8.180 nan 0.000 0.587 548 E N -0.302 119.901 120.200 0.004 0.000 2.051 548 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 548 E C 1.751 178.353 176.600 0.005 0.000 0.991 548 E CA 1.947 58.291 56.400 -0.092 0.000 0.799 548 E CB -0.137 29.401 29.700 -0.269 0.000 0.748 548 E HN 0.076 nan 8.360 nan 0.000 0.449 549 T N 0.600 115.160 114.554 0.010 0.000 2.942 549 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 549 T C 1.140 175.864 174.700 0.041 0.000 1.062 549 T CA 0.733 62.838 62.100 0.009 0.000 1.139 549 T CB -0.314 68.550 68.868 -0.006 0.000 0.883 549 T HN 0.415 nan 8.240 nan 0.000 0.468 550 W N 2.193 123.425 121.300 -0.114 0.000 2.355 550 W HA -0.138 4.521 4.660 -0.002 0.000 0.309 550 W C 2.475 178.986 176.519 -0.013 0.000 1.206 550 W CA 1.213 58.492 57.345 -0.110 0.000 1.284 550 W CB -0.492 28.821 29.460 -0.244 0.000 1.145 550 W HN 0.286 nan 8.180 nan 0.000 0.502 551 A N 0.884 123.794 122.820 0.149 0.000 1.948 551 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 551 A C 1.636 179.214 177.584 -0.011 0.000 1.177 551 A CA 2.387 54.465 52.037 0.067 0.000 0.636 551 A CB -1.073 18.004 19.000 0.129 0.000 0.815 551 A HN 0.295 nan 8.150 nan 0.000 0.449 552 D N -0.591 119.789 120.400 -0.034 0.000 2.078 552 D HA -0.121 4.518 4.640 -0.001 0.000 0.193 552 D C 1.845 178.075 176.300 -0.116 0.000 0.990 552 D CA 1.259 55.225 54.000 -0.057 0.000 0.827 552 D CB -0.558 40.198 40.800 -0.072 0.000 0.975 552 D HN 0.287 nan 8.370 nan 0.000 0.451 553 L N 0.608 121.698 121.223 -0.222 0.000 2.043 553 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 553 L C 1.828 178.490 176.870 -0.346 0.000 1.075 553 L CA 1.469 56.121 54.840 -0.313 0.000 0.752 553 L CB -0.225 41.559 42.059 -0.458 0.000 0.891 553 L HN 0.108 nan 8.230 nan 0.000 0.432 554 V N -3.579 116.077 119.914 -0.431 0.000 3.121 554 V HA 0.189 4.308 4.120 -0.001 0.000 0.344 554 V C 0.955 176.950 176.094 -0.165 0.000 1.390 554 V CA -0.720 61.375 62.300 -0.342 0.000 1.177 554 V CB -1.285 30.256 31.823 -0.470 0.000 1.163 554 V HN 0.353 nan 8.190 nan 0.000 0.484 555 H N 4.082 123.043 119.070 -0.181 0.000 3.140 555 H HA 0.096 4.652 4.556 -0.001 0.000 0.316 555 H C -1.895 173.378 175.328 -0.091 0.000 0.986 555 H CA 0.255 56.234 56.048 -0.113 0.000 1.397 555 H CB 1.787 31.493 29.762 -0.093 0.000 1.377 555 H HN 0.393 nan 8.280 nan 0.000 0.585 556 P HA 0.135 nan 4.420 nan 0.000 0.274 556 P C 0.017 177.154 177.300 -0.272 0.000 1.673 556 P CA -0.271 62.442 63.100 -0.646 0.000 1.193 556 P CB 0.404 31.647 31.700 -0.761 0.000 1.571 557 D N 1.033 121.325 120.400 -0.180 0.000 2.309 557 D HA -0.082 4.557 4.640 -0.001 0.000 0.212 557 D C 1.590 177.842 176.300 -0.080 0.000 0.968 557 D CA 1.084 55.019 54.000 -0.109 0.000 0.882 557 D CB -0.173 40.583 40.800 -0.072 0.000 0.918 557 D HN 0.248 nan 8.370 nan 0.000 0.503 558 A N -0.016 122.772 122.820 -0.053 0.000 2.308 558 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 558 A C 1.880 179.431 177.584 -0.055 0.000 1.216 558 A CA -0.002 52.038 52.037 0.005 0.000 0.864 558 A CB 0.152 19.278 19.000 0.210 0.000 0.902 558 A HN -0.074 nan 8.150 nan 0.000 0.499 559 Q N 0.801 120.556 119.800 -0.075 0.000 2.124 559 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 559 Q C 1.078 177.034 176.000 -0.072 0.000 0.977 559 Q CA 2.021 57.789 55.803 -0.058 0.000 0.850 559 Q CB -0.119 28.579 28.738 -0.066 0.000 0.901 559 Q HN 0.616 nan 8.270 nan 0.000 0.429 560 D N -0.650 119.687 120.400 -0.106 0.000 2.178 560 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 560 D C 1.765 177.973 176.300 -0.153 0.000 0.974 560 D CA 0.757 54.694 54.000 -0.104 0.000 0.841 560 D CB 0.005 40.748 40.800 -0.096 0.000 0.953 560 D HN 0.329 nan 8.370 nan 0.000 0.478 561 I N 0.319 120.720 120.570 -0.282 0.000 2.252 561 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 561 I C 2.228 178.190 176.117 -0.258 0.000 1.102 561 I CA 0.451 61.500 61.300 -0.419 0.000 1.385 561 I CB 0.008 37.550 38.000 -0.763 0.000 1.064 561 I HN -0.024 nan 8.210 nan 0.000 0.414 562 L N 0.531 121.666 121.223 -0.148 0.000 2.093 562 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 562 L C 1.936 178.813 176.870 0.011 0.000 1.085 562 L CA 1.909 56.730 54.840 -0.031 0.000 0.755 562 L CB -0.819 41.261 42.059 0.035 0.000 0.904 562 L HN 0.209 nan 8.230 nan 0.000 0.435 563 D N -1.568 118.827 120.400 -0.008 0.000 2.123 563 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 563 D C 2.035 178.348 176.300 0.021 0.000 0.976 563 D CA 1.653 55.663 54.000 0.016 0.000 0.831 563 D CB -0.230 40.574 40.800 0.007 0.000 0.974 563 D HN 0.292 nan 8.370 nan 0.000 0.469 564 T N 1.680 116.233 114.554 -0.001 0.000 2.684 564 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 564 T C 1.991 176.712 174.700 0.035 0.000 1.036 564 T CA 0.765 62.879 62.100 0.024 0.000 1.148 564 T CB -0.474 68.412 68.868 0.031 0.000 0.863 564 T HN 0.052 nan 8.240 nan 0.000 0.436 565 L N 1.199 122.417 121.223 -0.008 0.000 2.127 565 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 565 L C 2.191 179.113 176.870 0.087 0.000 1.089 565 L CA 1.814 56.657 54.840 0.007 0.000 0.757 565 L CB -0.487 41.553 42.059 -0.031 0.000 0.899 565 L HN 0.249 nan 8.230 nan 0.000 0.434 566 E N -0.948 119.302 120.200 0.084 0.000 2.170 566 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 566 E C 1.640 178.299 176.600 0.100 0.000 0.981 566 E CA 0.931 57.378 56.400 0.078 0.000 0.830 566 E CB 0.029 29.765 29.700 0.061 0.000 0.775 566 E HN 0.547 nan 8.360 nan 0.000 0.470 567 D N 0.420 120.883 120.400 0.105 0.000 2.149 567 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 567 D C 1.465 177.882 176.300 0.195 0.000 0.972 567 D CA 0.610 54.685 54.000 0.126 0.000 0.835 567 D CB -0.176 40.681 40.800 0.097 0.000 0.966 567 D HN 0.070 nan 8.370 nan 0.000 0.476 568 N N 0.877 119.710 118.700 0.223 0.000 2.188 568 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 568 N C 1.751 177.553 175.510 0.487 0.000 1.018 568 N CA 0.383 53.658 53.050 0.375 0.000 0.858 568 N CB -0.186 38.559 38.487 0.431 0.000 0.989 568 N HN 0.145 nan 8.380 nan 0.000 0.426 569 R N 1.310 122.019 120.500 0.348 0.000 2.096 569 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 569 R C 1.143 177.604 176.300 0.270 0.000 1.127 569 R CA 1.226 57.513 56.100 0.312 0.000 0.968 569 R CB 0.053 30.450 30.300 0.161 0.000 0.861 569 R HN 0.097 nan 8.270 nan 0.000 0.440 570 E N -0.787 119.541 120.200 0.214 0.000 2.107 570 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 570 E C 1.322 178.015 176.600 0.156 0.000 0.982 570 E CA 0.905 57.397 56.400 0.152 0.000 0.809 570 E CB -0.431 29.339 29.700 0.117 0.000 0.756 570 E HN 0.345 nan 8.360 nan 0.000 0.459 571 W N -0.247 121.072 121.300 0.032 0.000 2.338 571 W HA -0.250 4.409 4.660 -0.002 0.000 0.304 571 W C 1.532 177.972 176.519 -0.131 0.000 1.212 571 W CA 1.688 58.986 57.345 -0.078 0.000 1.264 571 W CB -0.444 28.920 29.460 -0.160 0.000 1.142 571 W HN 0.148 nan 8.180 nan 0.000 0.512 572 Y N -0.079 120.322 120.300 0.169 0.000 2.220 572 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 572 Y C 2.644 178.507 175.900 -0.062 0.000 1.129 572 Y CA 2.118 60.233 58.100 0.024 0.000 1.161 572 Y CB -1.326 37.222 38.460 0.147 0.000 0.997 572 Y HN 0.002 nan 8.280 nan 0.000 0.522 573 Q N 0.637 120.521 119.800 0.141 0.000 2.096 573 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 573 Q C 2.275 178.256 176.000 -0.033 0.000 0.982 573 Q CA 2.450 58.290 55.803 0.061 0.000 0.850 573 Q CB -0.487 28.293 28.738 0.069 0.000 0.901 573 Q HN 0.419 nan 8.270 nan 0.000 0.422 574 S N -2.267 113.371 115.700 -0.103 0.000 2.481 574 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 574 S C 1.571 176.012 174.600 -0.265 0.000 0.996 574 S CA 1.148 59.247 58.200 -0.168 0.000 0.942 574 S CB -0.195 62.892 63.200 -0.189 0.000 0.768 574 S HN 0.362 nan 8.310 nan 0.000 0.520 575 T N 1.540 115.888 114.554 -0.345 0.000 3.040 575 T HA 0.414 4.763 4.350 -0.001 0.000 0.250 575 T C 0.426 175.007 174.700 -0.199 0.000 1.058 575 T CA -0.358 61.485 62.100 -0.429 0.000 0.988 575 T CB -0.225 68.126 68.868 -0.860 0.000 0.993 575 T HN 0.388 nan 8.240 nan 0.000 0.519 576 I N 4.018 124.527 120.570 -0.102 0.000 2.664 576 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 576 I C -2.253 173.836 176.117 -0.046 0.000 1.154 576 I CA -1.839 59.440 61.300 -0.035 0.000 1.402 576 I CB 0.462 38.462 38.000 -0.000 0.000 1.395 576 I HN -0.086 nan 8.210 nan 0.000 0.545 577 P HA 0.174 nan 4.420 nan 0.000 0.276 577 P C -0.904 176.386 177.300 -0.016 0.000 1.253 577 P CA -0.168 62.914 63.100 -0.030 0.000 0.766 577 P CB 0.608 32.296 31.700 -0.020 0.000 0.845 578 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 578 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 578 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 578 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481