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 1kke_1_B DATA FIRST_RESID 251 DATA SEQUENCE QSYVASAVTP LRLNSSTKVL DMLIDSSTLE INSSGQLTVR STSPNLRYPI DATA SEQUENCE ADVSGGIGMS PNYRFRQSMW IGIVSYSGSG LNWRVQVNSD IFIVDDYIHI DATA SEQUENCE CLPAFDGFSI ADGGDLSLNF VTGLLPPLLT GDTEPAFHND VVTYGAQTVA DATA SEQUENCE IGLSSGGAPQ YMSKNLWVEQ WQDGVLRLRV EGGGSITHSN SKWPAMTVSY DATA SEQUENCE PRSFT 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 251 Q HA 0.000 nan 4.340 nan 0.000 0.214 251 Q C 0.000 176.029 176.000 0.049 0.000 1.003 251 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 251 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 252 S N 3.118 118.864 115.700 0.076 0.000 2.760 252 S HA 0.079 4.548 4.470 -0.002 0.000 0.157 252 S C -1.640 173.029 174.600 0.114 0.000 0.650 252 S CA -0.507 57.739 58.200 0.077 0.000 0.855 252 S CB 0.052 63.277 63.200 0.040 0.000 1.516 252 S HN 0.564 nan 8.310 nan 0.000 0.483 253 Y N 3.603 123.903 120.300 0.000 0.000 2.620 253 Y HA 0.425 4.973 4.550 -0.002 0.000 0.330 253 Y C -0.147 175.753 175.900 0.000 0.000 1.186 253 Y CA 0.742 58.842 58.100 0.000 0.000 1.467 253 Y CB 0.632 39.092 38.460 0.000 0.000 1.262 253 Y HN 0.362 nan 8.280 nan 0.000 0.550 254 V N 6.266 125.876 119.914 -0.506 0.000 2.595 254 V HA 0.457 4.575 4.120 -0.002 0.000 0.269 254 V C -0.536 175.181 176.094 -0.627 0.000 0.982 254 V CA -0.745 61.301 62.300 -0.424 0.000 0.873 254 V CB 0.875 32.584 31.823 -0.191 0.000 1.051 254 V HN 0.953 nan 8.190 nan 0.000 0.466 255 A N 3.054 125.373 122.820 -0.835 0.000 2.260 255 A HA 0.831 5.149 4.320 -0.002 0.000 0.308 255 A C 0.252 177.692 177.584 -0.240 0.000 1.254 255 A CA 0.097 51.797 52.037 -0.562 0.000 0.874 255 A CB 0.916 19.641 19.000 -0.460 0.000 1.153 255 A HN 1.391 nan 8.150 nan 0.000 0.527 256 S N -0.259 115.350 115.700 -0.152 0.000 3.161 256 S HA 0.195 4.663 4.470 -0.002 0.000 0.856 256 S C -0.430 174.123 174.600 -0.079 0.000 1.047 256 S CA 0.217 58.365 58.200 -0.086 0.000 1.225 256 S CB -0.756 62.411 63.200 -0.055 0.000 0.864 256 S HN 2.567 nan 8.310 nan 0.000 0.251 257 A N 4.577 127.365 122.820 -0.053 0.000 2.446 257 A HA 0.653 4.972 4.320 -0.002 0.000 0.282 257 A C -0.449 177.118 177.584 -0.029 0.000 1.102 257 A CA -0.388 51.624 52.037 -0.042 0.000 0.737 257 A CB 1.356 20.332 19.000 -0.040 0.000 1.212 257 A HN 1.246 nan 8.150 nan 0.000 0.434 258 V N 2.696 122.596 119.914 -0.024 0.000 2.614 258 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 258 V C 1.275 177.360 176.094 -0.015 0.000 1.049 258 V CA 0.163 62.453 62.300 -0.017 0.000 1.038 258 V CB 1.098 32.912 31.823 -0.014 0.000 0.980 258 V HN 1.036 nan 8.190 nan 0.000 0.481 259 T N 3.392 117.939 114.554 -0.012 0.000 2.906 259 T HA 0.087 4.436 4.350 -0.002 0.000 0.320 259 T C -0.867 173.827 174.700 -0.009 0.000 1.088 259 T CA -0.691 61.403 62.100 -0.010 0.000 1.120 259 T CB 0.276 69.139 68.868 -0.008 0.000 1.000 259 T HN 0.716 nan 8.240 nan 0.000 0.550 260 P HA 0.103 nan 4.420 nan 0.000 0.239 260 P C 0.178 177.472 177.300 -0.010 0.000 1.184 260 P CA 0.227 63.322 63.100 -0.008 0.000 0.760 260 P CB 0.076 31.771 31.700 -0.007 0.000 0.884 261 L N 1.061 122.277 121.223 -0.012 0.000 2.418 261 L HA 0.343 4.681 4.340 -0.002 0.000 0.265 261 L C 0.985 177.845 176.870 -0.016 0.000 1.143 261 L CA -0.517 54.314 54.840 -0.015 0.000 0.809 261 L CB 0.480 42.528 42.059 -0.018 0.000 1.124 261 L HN -0.009 nan 8.230 nan 0.000 0.456 262 R N 2.343 122.833 120.500 -0.017 0.000 2.515 262 R HA 0.550 4.889 4.340 -0.002 0.000 0.278 262 R C -1.843 174.445 176.300 -0.020 0.000 1.107 262 R CA -0.861 55.228 56.100 -0.018 0.000 0.945 262 R CB 1.169 31.461 30.300 -0.014 0.000 1.219 262 R HN 0.363 nan 8.270 nan 0.000 0.434 263 L N 2.968 124.176 121.223 -0.026 0.000 2.265 263 L HA 0.377 4.716 4.340 -0.002 0.000 0.289 263 L C -0.470 176.387 176.870 -0.022 0.000 1.033 263 L CA -0.405 54.418 54.840 -0.028 0.000 0.814 263 L CB 1.424 43.457 42.059 -0.043 0.000 1.203 263 L HN 0.768 nan 8.230 nan 0.000 0.423 264 N N 2.385 121.076 118.700 -0.016 0.000 2.431 264 N HA -0.043 4.696 4.740 -0.002 0.000 0.265 264 N C 0.924 176.428 175.510 -0.010 0.000 1.184 264 N CA 0.666 53.709 53.050 -0.011 0.000 0.943 264 N CB 1.125 39.607 38.487 -0.008 0.000 1.080 264 N HN 0.846 nan 8.380 nan 0.000 0.477 265 S N 2.181 117.876 115.700 -0.008 0.000 2.440 265 S HA -0.109 4.359 4.470 -0.002 0.000 0.238 265 S C 1.615 176.216 174.600 0.002 0.000 1.010 265 S CA 0.812 59.010 58.200 -0.004 0.000 0.972 265 S CB 0.078 63.279 63.200 0.000 0.000 0.774 265 S HN 0.502 nan 8.310 nan 0.000 0.501 266 S N 2.046 117.746 115.700 0.001 0.000 2.324 266 S HA -0.010 4.458 4.470 -0.002 0.000 0.210 266 S C 2.349 176.951 174.600 0.002 0.000 1.027 266 S CA 1.210 59.412 58.200 0.003 0.000 0.945 266 S CB -0.879 62.322 63.200 0.002 0.000 0.908 266 S HN 0.852 nan 8.310 nan 0.000 0.496 267 T N 0.156 114.710 114.554 -0.000 0.000 2.915 267 T HA 0.086 4.435 4.350 -0.002 0.000 0.269 267 T C 0.511 175.210 174.700 -0.002 0.000 1.071 267 T CA 0.962 63.062 62.100 -0.001 0.000 1.132 267 T CB -0.482 68.385 68.868 -0.002 0.000 0.878 267 T HN 0.360 nan 8.240 nan 0.000 0.479 268 K N -0.038 120.359 120.400 -0.004 0.000 3.192 268 K HA -0.098 4.221 4.320 -0.002 0.000 0.278 268 K C -0.768 175.826 176.600 -0.010 0.000 1.164 268 K CA 0.158 56.440 56.287 -0.008 0.000 0.816 268 K CB -2.235 30.263 32.500 -0.003 0.000 1.256 268 K HN 0.367 nan 8.250 nan 0.000 0.497 269 V N 1.329 121.237 119.914 -0.009 0.000 2.439 269 V HA 0.366 4.484 4.120 -0.002 0.000 0.282 269 V C -0.005 176.082 176.094 -0.013 0.000 1.039 269 V CA -0.740 61.554 62.300 -0.009 0.000 0.913 269 V CB 1.410 33.229 31.823 -0.007 0.000 0.983 269 V HN 0.200 nan 8.190 nan 0.000 0.460 270 L N 6.627 127.841 121.223 -0.014 0.000 2.272 270 L HA 0.683 5.021 4.340 -0.002 0.000 0.289 270 L C -0.320 176.542 176.870 -0.013 0.000 1.032 270 L CA 0.251 55.081 54.840 -0.017 0.000 0.810 270 L CB 1.066 43.113 42.059 -0.020 0.000 1.205 270 L HN 0.874 nan 8.230 nan 0.000 0.422 271 D N 4.266 124.658 120.400 -0.013 0.000 2.732 271 D HA 0.394 5.033 4.640 -0.002 0.000 0.292 271 D C -1.132 175.162 176.300 -0.010 0.000 1.135 271 D CA -0.672 53.322 54.000 -0.010 0.000 1.071 271 D CB 1.610 42.405 40.800 -0.008 0.000 1.457 271 D HN 0.535 nan 8.370 nan 0.000 0.547 272 M N 0.461 120.056 119.600 -0.009 0.000 2.457 272 M HA 0.420 4.899 4.480 -0.002 0.000 0.300 272 M C -1.643 174.653 176.300 -0.007 0.000 1.141 272 M CA -0.846 54.449 55.300 -0.008 0.000 0.901 272 M CB 2.069 34.664 32.600 -0.008 0.000 1.687 272 M HN 0.363 nan 8.290 nan 0.000 0.449 273 L N 6.244 127.463 121.223 -0.007 0.000 2.265 273 L HA 0.551 4.890 4.340 -0.002 0.000 0.288 273 L C -0.485 176.382 176.870 -0.005 0.000 1.058 273 L CA -0.585 54.252 54.840 -0.006 0.000 0.809 273 L CB 0.775 42.830 42.059 -0.006 0.000 1.179 273 L HN 0.638 nan 8.230 nan 0.000 0.429 274 I N -1.215 119.353 120.570 -0.004 0.000 2.647 274 I HA 0.470 4.638 4.170 -0.002 0.000 0.295 274 I C -0.858 175.257 176.117 -0.003 0.000 1.078 274 I CA -0.885 60.413 61.300 -0.004 0.000 1.048 274 I CB 2.307 40.305 38.000 -0.004 0.000 1.239 274 I HN 0.349 nan 8.210 nan 0.000 0.421 275 D N 3.787 124.185 120.400 -0.003 0.000 2.359 275 D HA 0.123 4.762 4.640 -0.002 0.000 0.250 275 D C 1.302 177.601 176.300 -0.002 0.000 1.264 275 D CA 0.032 54.031 54.000 -0.002 0.000 0.911 275 D CB 1.251 42.050 40.800 -0.002 0.000 1.056 275 D HN 0.665 nan 8.370 nan 0.000 0.499 276 S N 1.803 117.501 115.700 -0.002 0.000 2.440 276 S HA -0.225 4.243 4.470 -0.002 0.000 0.238 276 S C 1.833 176.432 174.600 -0.001 0.000 1.010 276 S CA 1.036 59.235 58.200 -0.002 0.000 0.972 276 S CB -0.443 62.757 63.200 -0.001 0.000 0.774 276 S HN 0.446 nan 8.310 nan 0.000 0.501 277 S N 1.456 117.155 115.700 -0.001 0.000 2.489 277 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 277 S C 1.754 176.353 174.600 -0.001 0.000 0.995 277 S CA 0.998 59.197 58.200 -0.001 0.000 0.934 277 S CB -0.739 62.460 63.200 -0.001 0.000 0.771 277 S HN 0.821 nan 8.310 nan 0.000 0.522 278 T N -1.561 112.992 114.554 -0.001 0.000 2.955 278 T HA 0.489 4.838 4.350 -0.002 0.000 0.251 278 T C 0.243 174.942 174.700 -0.002 0.000 1.002 278 T CA -0.415 61.684 62.100 -0.002 0.000 0.970 278 T CB -0.209 68.658 68.868 -0.002 0.000 1.091 278 T HN 0.296 nan 8.240 nan 0.000 0.495 279 L N 1.402 122.624 121.223 -0.002 0.000 2.333 279 L HA 0.771 5.110 4.340 -0.002 0.000 0.263 279 L C -0.848 176.021 176.870 -0.002 0.000 1.014 279 L CA -1.085 53.754 54.840 -0.002 0.000 0.820 279 L CB 2.461 44.519 42.059 -0.002 0.000 1.352 279 L HN 0.440 nan 8.230 nan 0.000 0.421 280 E N 0.806 121.005 120.200 -0.002 0.000 2.454 280 E HA 0.633 4.982 4.350 -0.002 0.000 0.279 280 E C -1.507 175.092 176.600 -0.002 0.000 1.029 280 E CA -0.921 55.478 56.400 -0.001 0.000 0.831 280 E CB 2.392 32.091 29.700 -0.001 0.000 1.405 280 E HN 0.380 nan 8.360 nan 0.000 0.463 281 I N 1.354 121.923 120.570 -0.001 0.000 2.406 281 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 281 I C 0.122 176.239 176.117 -0.001 0.000 0.999 281 I CA -0.708 60.591 61.300 -0.001 0.000 1.124 281 I CB 1.520 39.519 38.000 -0.002 0.000 1.289 281 I HN 0.526 nan 8.210 nan 0.000 0.441 282 N N 2.322 121.021 118.700 -0.001 0.000 2.231 282 N HA -0.015 4.724 4.740 -0.002 0.000 0.223 282 N C 0.905 176.415 175.510 -0.001 0.000 1.329 282 N CA 0.029 53.079 53.050 -0.001 0.000 0.889 282 N CB 0.567 39.054 38.487 -0.001 0.000 1.125 282 N HN 0.561 nan 8.380 nan 0.000 0.447 283 S N -0.486 115.214 115.700 -0.000 0.000 2.453 283 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 283 S C 1.249 175.849 174.600 -0.000 0.000 1.005 283 S CA 0.477 58.677 58.200 -0.000 0.000 0.949 283 S CB 0.167 63.367 63.200 0.000 0.000 0.774 283 S HN 0.448 nan 8.310 nan 0.000 0.510 284 S N 0.587 116.287 115.700 -0.000 0.000 2.631 284 S HA 0.375 4.843 4.470 -0.002 0.000 0.217 284 S C 1.461 176.061 174.600 -0.001 0.000 0.958 284 S CA 0.350 58.550 58.200 -0.001 0.000 0.920 284 S CB 0.056 63.256 63.200 -0.000 0.000 0.776 284 S HN 0.719 nan 8.310 nan 0.000 0.517 285 G N 1.673 110.472 108.800 -0.001 0.000 2.153 285 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 285 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 285 G C -0.274 174.624 174.900 -0.002 0.000 0.994 285 G CA -0.185 44.914 45.100 -0.001 0.000 0.698 285 G HN 0.552 nan 8.290 nan 0.000 0.521 286 Q N -0.782 119.017 119.800 -0.002 0.000 2.241 286 Q HA 0.667 5.005 4.340 -0.002 0.000 0.254 286 Q C 0.099 176.098 176.000 -0.002 0.000 0.917 286 Q CA -1.044 54.758 55.803 -0.002 0.000 0.919 286 Q CB 2.163 30.901 28.738 -0.001 0.000 1.237 286 Q HN 0.273 nan 8.270 nan 0.000 0.434 287 L N 1.957 123.179 121.223 -0.002 0.000 2.410 287 L HA 0.301 4.639 4.340 -0.002 0.000 0.273 287 L C -0.373 176.496 176.870 -0.002 0.000 1.152 287 L CA 1.104 55.942 54.840 -0.002 0.000 0.855 287 L CB 1.055 43.112 42.059 -0.003 0.000 1.129 287 L HN 0.683 nan 8.230 nan 0.000 0.463 288 T N 3.539 118.092 114.554 -0.002 0.000 2.883 288 T HA 0.492 4.841 4.350 -0.002 0.000 0.301 288 T C -1.054 173.645 174.700 -0.002 0.000 1.158 288 T CA -0.593 61.507 62.100 -0.002 0.000 1.007 288 T CB 1.195 70.062 68.868 -0.001 0.000 1.186 288 T HN 0.314 nan 8.240 nan 0.000 0.499 289 V N 4.730 124.643 119.914 -0.001 0.000 2.485 289 V HA 0.276 4.394 4.120 -0.002 0.000 0.287 289 V C 1.098 177.192 176.094 -0.001 0.000 1.022 289 V CA -0.131 62.169 62.300 -0.001 0.000 1.067 289 V CB 0.375 32.197 31.823 -0.002 0.000 0.967 289 V HN 0.736 nan 8.190 nan 0.000 0.479 290 R N 3.880 124.380 120.500 -0.001 0.000 2.404 290 R HA 0.096 4.435 4.340 -0.002 0.000 0.315 290 R C 0.026 176.325 176.300 -0.001 0.000 1.032 290 R CA -0.057 56.042 56.100 -0.001 0.000 0.992 290 R CB 0.265 30.565 30.300 -0.001 0.000 0.959 290 R HN 0.753 nan 8.270 nan 0.000 0.428 291 S N 3.606 119.306 115.700 -0.000 0.000 2.430 291 S HA 0.110 4.579 4.470 -0.002 0.000 0.282 291 S C -0.156 174.445 174.600 0.000 0.000 1.186 291 S CA -0.351 57.849 58.200 0.000 0.000 1.060 291 S CB 0.941 64.141 63.200 0.000 0.000 0.966 291 S HN 0.712 nan 8.310 nan 0.000 0.501 292 T N 0.192 114.746 114.554 0.000 0.000 2.908 292 T HA 0.669 5.018 4.350 -0.002 0.000 0.290 292 T C -0.234 174.466 174.700 0.000 0.000 1.034 292 T CA -1.034 61.066 62.100 0.000 0.000 1.010 292 T CB 1.408 70.276 68.868 0.000 0.000 1.068 292 T HN 0.371 nan 8.240 nan 0.000 0.481 293 S N 2.344 118.045 115.700 0.001 0.000 2.585 293 S HA 0.678 5.147 4.470 -0.002 0.000 0.277 293 S C -2.081 172.519 174.600 -0.000 0.000 1.241 293 S CA -1.117 57.084 58.200 0.001 0.000 1.041 293 S CB 0.088 63.290 63.200 0.003 0.000 0.987 293 S HN 0.873 nan 8.310 nan 0.000 0.512 294 P HA 0.162 nan 4.420 nan 0.000 0.274 294 P C -0.831 176.468 177.300 -0.002 0.000 1.256 294 P CA -0.676 62.422 63.100 -0.003 0.000 0.795 294 P CB 0.436 32.132 31.700 -0.006 0.000 1.038 295 N N 1.136 119.835 118.700 -0.002 0.000 2.402 295 N HA 0.129 4.868 4.740 -0.002 0.000 0.259 295 N C -0.623 174.886 175.510 -0.001 0.000 1.167 295 N CA -0.249 52.802 53.050 0.001 0.000 0.949 295 N CB -0.103 38.384 38.487 0.001 0.000 1.212 295 N HN 0.274 nan 8.380 nan 0.000 0.493 296 L N 3.151 124.375 121.223 0.002 0.000 2.325 296 L HA 0.527 4.866 4.340 -0.002 0.000 0.278 296 L C 0.267 177.143 176.870 0.010 0.000 1.023 296 L CA -1.032 53.806 54.840 -0.003 0.000 0.811 296 L CB 1.585 43.641 42.059 -0.006 0.000 1.249 296 L HN 0.367 nan 8.230 nan 0.000 0.431 297 R N 1.737 122.237 120.500 -0.000 0.000 2.387 297 R HA 0.269 4.607 4.340 -0.002 0.000 0.314 297 R C -0.850 175.463 176.300 0.023 0.000 0.958 297 R CA -0.905 55.209 56.100 0.024 0.000 0.846 297 R CB 1.608 31.913 30.300 0.009 0.000 1.147 297 R HN 0.434 nan 8.270 nan 0.000 0.447 298 Y N 5.319 125.588 120.300 -0.052 0.000 2.702 298 Y HA -0.008 4.541 4.550 -0.003 0.000 0.336 298 Y C -0.743 175.079 175.900 -0.130 0.000 1.235 298 Y CA -0.545 57.512 58.100 -0.071 0.000 1.492 298 Y CB 0.712 39.155 38.460 -0.028 0.000 1.308 298 Y HN 0.482 nan 8.280 nan 0.000 0.589 299 P HA -0.035 nan 4.420 nan 0.000 0.242 299 P C -0.301 176.635 177.300 -0.607 0.000 1.197 299 P CA 0.625 62.983 63.100 -1.237 0.000 0.765 299 P CB 0.119 30.876 31.700 -1.571 0.000 0.936 300 I N 1.257 121.616 120.570 -0.351 0.000 2.436 300 I HA 0.256 4.425 4.170 -0.002 0.000 0.289 300 I C 0.942 176.997 176.117 -0.104 0.000 1.083 300 I CA -0.898 60.282 61.300 -0.200 0.000 1.372 300 I CB -0.246 37.669 38.000 -0.143 0.000 1.408 300 I HN -0.049 nan 8.210 nan 0.000 0.516 301 A N 6.085 128.861 122.820 -0.072 0.000 2.437 301 A HA 0.459 4.777 4.320 -0.002 0.000 0.292 301 A C -0.405 177.176 177.584 -0.004 0.000 1.173 301 A CA -0.644 51.388 52.037 -0.008 0.000 0.785 301 A CB 1.276 20.294 19.000 0.031 0.000 1.351 301 A HN 0.614 nan 8.150 nan 0.000 0.431 302 D N 1.402 121.809 120.400 0.013 0.000 2.422 302 D HA 0.325 4.963 4.640 -0.002 0.000 0.227 302 D C -0.883 175.426 176.300 0.015 0.000 1.190 302 D CA 0.156 54.162 54.000 0.010 0.000 0.905 302 D CB 0.524 41.331 40.800 0.013 0.000 1.034 302 D HN 0.099 nan 8.370 nan 0.000 0.507 303 V N 3.755 123.675 119.914 0.009 0.000 2.368 303 V HA 0.021 4.140 4.120 -0.002 0.000 0.266 303 V C 0.700 176.802 176.094 0.013 0.000 1.045 303 V CA -0.701 61.608 62.300 0.015 0.000 0.899 303 V CB 0.502 32.333 31.823 0.012 0.000 1.006 303 V HN 0.740 nan 8.190 nan 0.000 0.470 304 S N 3.504 119.214 115.700 0.016 0.000 3.229 304 S HA -0.168 4.301 4.470 -0.002 0.000 0.319 304 S C 1.330 175.935 174.600 0.009 0.000 0.897 304 S CA 0.954 59.162 58.200 0.013 0.000 1.333 304 S CB -1.563 61.646 63.200 0.014 0.000 0.914 304 S HN 2.318 nan 8.310 nan 0.000 0.498 305 G N 0.404 109.209 108.800 0.008 0.000 2.345 305 G HA2 0.050 4.009 3.960 -0.002 0.000 0.218 305 G HA3 0.050 4.009 3.960 -0.002 0.000 0.218 305 G C 0.650 175.552 174.900 0.003 0.000 1.058 305 G CA 0.290 45.393 45.100 0.005 0.000 0.632 305 G HN 1.938 nan 8.290 nan 0.000 0.508 306 G N -0.589 108.212 108.800 0.002 0.000 3.107 306 G HA2 0.665 4.624 3.960 -0.002 0.000 0.232 306 G HA3 0.665 4.624 3.960 -0.002 0.000 0.232 306 G C -0.515 174.382 174.900 -0.005 0.000 1.339 306 G CA -0.745 44.354 45.100 -0.002 0.000 1.033 306 G HN 0.626 nan 8.290 nan 0.000 0.567 307 I N 1.203 121.767 120.570 -0.010 0.000 2.304 307 I HA 0.533 4.702 4.170 -0.002 0.000 0.291 307 I C 0.754 176.858 176.117 -0.022 0.000 1.018 307 I CA -0.055 61.234 61.300 -0.018 0.000 1.260 307 I CB 1.199 39.185 38.000 -0.022 0.000 1.390 307 I HN 0.581 nan 8.210 nan 0.000 0.475 308 G N 5.806 114.591 108.800 -0.026 0.000 2.921 308 G HA2 0.591 4.549 3.960 -0.002 0.000 0.291 308 G HA3 0.591 4.549 3.960 -0.002 0.000 0.291 308 G C -1.417 173.452 174.900 -0.052 0.000 1.370 308 G CA -0.752 44.331 45.100 -0.028 0.000 0.847 308 G HN 0.430 nan 8.290 nan 0.000 0.532 309 M N 1.607 121.179 119.600 -0.046 0.000 2.180 309 M HA 0.468 4.947 4.480 -0.002 0.000 0.350 309 M C 0.518 176.801 176.300 -0.029 0.000 1.125 309 M CA -0.521 54.731 55.300 -0.081 0.000 1.031 309 M CB 1.423 33.992 32.600 -0.050 0.000 1.623 309 M HN 0.560 nan 8.290 nan 0.000 0.451 310 S N 6.460 122.118 115.700 -0.069 0.000 2.575 310 S HA 0.126 4.594 4.470 -0.002 0.000 0.295 310 S C -1.473 173.190 174.600 0.106 0.000 1.267 310 S CA -1.028 57.189 58.200 0.028 0.000 1.074 310 S CB 0.524 63.747 63.200 0.038 0.000 0.829 310 S HN 0.626 nan 8.310 nan 0.000 0.497 311 P HA -0.084 nan 4.420 nan 0.000 0.222 311 P C 0.868 178.274 177.300 0.176 0.000 1.147 311 P CA 0.937 64.121 63.100 0.140 0.000 0.790 311 P CB -0.011 31.760 31.700 0.119 0.000 0.780 312 N N -0.961 117.859 118.700 0.199 0.000 2.223 312 N HA -0.183 4.556 4.740 -0.002 0.000 0.185 312 N C 1.701 177.360 175.510 0.249 0.000 1.016 312 N CA 0.786 53.966 53.050 0.218 0.000 0.863 312 N CB -0.865 37.789 38.487 0.279 0.000 0.983 312 N HN 0.176 nan 8.380 nan 0.000 0.429 313 Y N 0.873 121.238 120.300 0.108 0.000 2.286 313 Y HA 0.078 4.627 4.550 -0.003 0.000 0.293 313 Y C 1.911 177.836 175.900 0.041 0.000 1.124 313 Y CA 1.204 59.314 58.100 0.016 0.000 1.178 313 Y CB 0.046 38.333 38.460 -0.289 0.000 1.010 313 Y HN -0.066 nan 8.280 nan 0.000 0.536 314 R N -1.079 119.460 120.500 0.065 0.000 2.092 314 R HA -0.010 4.328 4.340 -0.002 0.000 0.231 314 R C -0.572 175.810 176.300 0.136 0.000 1.119 314 R CA 1.165 57.286 56.100 0.035 0.000 0.970 314 R CB -0.107 30.276 30.300 0.138 0.000 0.864 314 R HN 0.271 nan 8.270 nan 0.000 0.440 315 F N 0.146 120.096 119.950 0.001 0.000 2.623 315 F HA 0.420 4.945 4.527 -0.003 0.000 0.323 315 F C -1.447 174.393 175.800 0.068 0.000 1.158 315 F CA -1.047 56.976 58.000 0.039 0.000 1.030 315 F CB 1.550 40.579 39.000 0.049 0.000 1.280 315 F HN -0.316 nan 8.300 nan 0.000 0.474 316 R N 4.705 124.779 120.500 -0.710 0.000 2.522 316 R HA 0.375 4.714 4.340 -0.002 0.000 0.283 316 R C -1.857 174.030 176.300 -0.688 0.000 1.074 316 R CA -0.546 55.225 56.100 -0.547 0.000 0.925 316 R CB 2.022 32.192 30.300 -0.216 0.000 1.205 316 R HN 0.830 nan 8.270 nan 0.000 0.436 317 Q N 2.485 121.946 119.800 -0.565 0.000 2.345 317 Q HA 0.661 4.999 4.340 -0.002 0.000 0.268 317 Q C -1.447 174.384 176.000 -0.282 0.000 1.054 317 Q CA -0.441 55.092 55.803 -0.452 0.000 0.835 317 Q CB 2.276 30.853 28.738 -0.269 0.000 1.339 317 Q HN 0.606 nan 8.270 nan 0.000 0.447 318 S N 1.809 117.324 115.700 -0.308 0.000 2.755 318 S HA 0.757 5.226 4.470 -0.002 0.000 0.286 318 S C -1.835 172.663 174.600 -0.169 0.000 1.207 318 S CA -0.614 57.482 58.200 -0.174 0.000 0.892 318 S CB 1.270 64.396 63.200 -0.123 0.000 1.240 318 S HN 0.734 nan 8.310 nan 0.000 0.525 319 M N 0.494 120.065 119.600 -0.049 0.000 2.578 319 M HA 0.715 5.194 4.480 -0.002 0.000 0.276 319 M C -2.347 174.057 176.300 0.173 0.000 1.245 319 M CA -0.664 54.653 55.300 0.028 0.000 0.871 319 M CB 1.750 34.352 32.600 0.003 0.000 1.722 319 M HN 0.683 nan 8.290 nan 0.000 0.473 320 W N 3.456 124.771 121.300 0.024 0.000 2.600 320 W HA 0.767 5.426 4.660 -0.001 0.000 0.325 320 W C -2.296 174.253 176.519 0.050 0.000 1.034 320 W CA -0.941 56.452 57.345 0.081 0.000 1.226 320 W CB 1.256 30.841 29.460 0.209 0.000 1.379 320 W HN 0.655 nan 8.180 nan 0.000 0.466 321 I N 7.962 128.268 120.570 -0.441 0.000 2.460 321 I HA 0.556 4.725 4.170 -0.002 0.000 0.277 321 I C 0.590 176.182 176.117 -0.874 0.000 1.057 321 I CA -0.308 60.671 61.300 -0.536 0.000 1.179 321 I CB 0.202 38.053 38.000 -0.247 0.000 1.329 321 I HN 0.593 nan 8.210 nan 0.000 0.478 322 G N 5.748 113.613 108.800 -1.558 0.000 2.975 322 G HA2 0.638 4.597 3.960 -0.002 0.000 0.291 322 G HA3 0.638 4.597 3.960 -0.002 0.000 0.291 322 G C -1.080 173.300 174.900 -0.866 0.000 1.334 322 G CA -0.511 43.828 45.100 -1.268 0.000 0.843 322 G HN 0.095 nan 8.290 nan 0.000 0.548 323 I N 1.173 121.533 120.570 -0.350 0.000 2.336 323 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 323 I C -0.146 175.967 176.117 -0.006 0.000 0.991 323 I CA -0.830 60.374 61.300 -0.160 0.000 1.227 323 I CB 0.978 38.934 38.000 -0.073 0.000 1.366 323 I HN -0.014 nan 8.210 nan 0.000 0.466 324 V N 6.238 126.095 119.914 -0.095 0.000 2.398 324 V HA 0.464 4.583 4.120 -0.002 0.000 0.286 324 V C 0.124 176.129 176.094 -0.148 0.000 1.026 324 V CA -0.392 61.840 62.300 -0.113 0.000 0.868 324 V CB 1.716 33.354 31.823 -0.307 0.000 0.982 324 V HN 0.908 nan 8.190 nan 0.000 0.443 325 S N 4.648 120.242 115.700 -0.177 0.000 2.521 325 S HA 0.697 5.166 4.470 -0.002 0.000 0.295 325 S C -1.116 173.257 174.600 -0.378 0.000 1.098 325 S CA -0.734 57.330 58.200 -0.227 0.000 0.999 325 S CB 1.529 64.634 63.200 -0.159 0.000 1.034 325 S HN 0.606 nan 8.310 nan 0.000 0.483 326 Y N 2.487 122.291 120.300 -0.827 0.000 2.361 326 Y HA 0.648 5.196 4.550 -0.002 0.000 0.332 326 Y C -0.311 175.215 175.900 -0.623 0.000 1.101 326 Y CA -0.136 57.425 58.100 -0.898 0.000 1.137 326 Y CB 1.523 38.991 38.460 -1.654 0.000 1.207 326 Y HN 0.969 nan 8.280 nan 0.000 0.463 327 S N 3.147 118.145 115.700 -1.169 0.000 2.572 327 S HA 0.875 5.344 4.470 -0.002 0.000 0.274 327 S C -0.738 173.361 174.600 -0.835 0.000 1.150 327 S CA -0.353 57.415 58.200 -0.720 0.000 0.944 327 S CB 1.352 64.311 63.200 -0.402 0.000 1.071 327 S HN 1.367 nan 8.310 nan 0.000 0.479 328 G N 0.444 109.001 108.800 -0.406 0.000 2.524 328 G HA2 0.496 4.454 3.960 -0.002 0.000 0.306 328 G HA3 0.496 4.454 3.960 -0.002 0.000 0.306 328 G C -0.280 174.633 174.900 0.021 0.000 1.420 328 G CA -0.327 44.664 45.100 -0.183 0.000 1.086 328 G HN 1.598 nan 8.290 nan 0.000 0.591 329 S N -0.092 115.612 115.700 0.007 0.000 3.550 329 S HA -0.009 4.460 4.470 -0.002 0.000 0.372 329 S C 2.059 176.685 174.600 0.044 0.000 0.966 329 S CA 2.145 60.366 58.200 0.035 0.000 1.229 329 S CB -1.234 62.005 63.200 0.064 0.000 0.917 329 S HN 2.865 nan 8.310 nan 0.000 0.496 330 G N -0.595 108.216 108.800 0.019 0.000 2.320 330 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.242 330 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.242 330 G C 0.073 175.006 174.900 0.056 0.000 1.033 330 G CA 0.189 45.304 45.100 0.026 0.000 0.620 330 G HN 0.744 nan 8.290 nan 0.000 0.517 331 L N 1.644 122.934 121.223 0.112 0.000 2.418 331 L HA 0.414 4.753 4.340 -0.002 0.000 0.274 331 L C 0.022 176.988 176.870 0.160 0.000 1.135 331 L CA -0.228 54.741 54.840 0.215 0.000 0.870 331 L CB 0.520 42.806 42.059 0.378 0.000 1.154 331 L HN 0.193 nan 8.230 nan 0.000 0.462 332 N N 4.948 123.746 118.700 0.162 0.000 2.260 332 N HA 0.554 5.293 4.740 -0.002 0.000 0.293 332 N C -1.512 174.118 175.510 0.199 0.000 1.058 332 N CA -0.472 52.599 53.050 0.034 0.000 0.824 332 N CB 2.946 41.426 38.487 -0.012 0.000 1.551 332 N HN 0.610 nan 8.380 nan 0.000 0.475 333 W N 0.530 121.918 121.300 0.146 0.000 2.982 333 W HA 0.485 5.144 4.660 -0.001 0.000 0.344 333 W C -1.476 175.129 176.519 0.143 0.000 1.215 333 W CA -0.866 56.558 57.345 0.132 0.000 1.182 333 W CB 1.147 30.746 29.460 0.231 0.000 1.437 333 W HN 0.494 nan 8.180 nan 0.000 0.570 334 R N 0.426 121.253 120.500 0.545 0.000 2.740 334 R HA 0.853 5.192 4.340 -0.002 0.000 0.273 334 R C -2.149 174.366 176.300 0.357 0.000 0.998 334 R CA -0.889 55.407 56.100 0.328 0.000 0.900 334 R CB 2.267 32.632 30.300 0.109 0.000 1.223 334 R HN 0.297 nan 8.270 nan 0.000 0.466 335 V N 1.059 121.075 119.914 0.171 0.000 2.925 335 V HA 0.334 4.452 4.120 -0.002 0.000 0.311 335 V C -0.851 175.176 176.094 -0.111 0.000 1.104 335 V CA -0.937 61.395 62.300 0.054 0.000 0.954 335 V CB 1.953 33.781 31.823 0.009 0.000 1.022 335 V HN 0.857 nan 8.190 nan 0.000 0.427 336 Q N 1.906 121.636 119.800 -0.116 0.000 2.243 336 Q HA 0.725 5.064 4.340 -0.002 0.000 0.252 336 Q C -1.502 174.354 176.000 -0.240 0.000 0.909 336 Q CA -0.136 55.547 55.803 -0.200 0.000 0.922 336 Q CB 1.844 30.492 28.738 -0.150 0.000 1.215 336 Q HN 0.584 nan 8.270 nan 0.000 0.427 337 V N 3.999 123.702 119.914 -0.352 0.000 3.007 337 V HA 0.412 4.530 4.120 -0.002 0.000 0.311 337 V C -0.999 174.922 176.094 -0.288 0.000 1.120 337 V CA -0.886 61.245 62.300 -0.282 0.000 0.980 337 V CB 2.610 34.255 31.823 -0.296 0.000 1.033 337 V HN 0.959 nan 8.190 nan 0.000 0.429 338 N N 2.239 120.866 118.700 -0.122 0.000 2.518 338 N HA 0.522 5.261 4.740 -0.002 0.000 0.254 338 N C -0.947 174.591 175.510 0.047 0.000 0.979 338 N CA -0.217 52.791 53.050 -0.071 0.000 0.930 338 N CB 1.597 40.061 38.487 -0.039 0.000 1.152 338 N HN 0.747 nan 8.380 nan 0.000 0.505 339 S N 1.141 116.916 115.700 0.126 0.000 2.542 339 S HA 0.404 4.873 4.470 -0.002 0.000 0.293 339 S C -0.898 173.804 174.600 0.170 0.000 1.089 339 S CA -1.054 57.272 58.200 0.210 0.000 0.961 339 S CB 2.347 65.751 63.200 0.340 0.000 1.062 339 S HN 0.235 nan 8.310 nan 0.000 0.483 340 D N 1.334 121.802 120.400 0.114 0.000 2.304 340 D HA 0.429 5.068 4.640 -0.002 0.000 0.247 340 D C -0.269 175.943 176.300 -0.146 0.000 1.089 340 D CA 0.010 53.959 54.000 -0.085 0.000 0.910 340 D CB 0.941 41.681 40.800 -0.101 0.000 1.199 340 D HN 0.525 nan 8.370 nan 0.000 0.426 341 I N 1.793 122.134 120.570 -0.381 0.000 2.436 341 I HA 0.308 4.476 4.170 -0.002 0.000 0.289 341 I C -0.829 174.966 176.117 -0.537 0.000 1.010 341 I CA -0.723 60.415 61.300 -0.270 0.000 1.098 341 I CB 1.121 39.033 38.000 -0.146 0.000 1.266 341 I HN 0.083 nan 8.210 nan 0.000 0.434 342 F N 6.473 126.439 119.950 0.026 0.000 2.507 342 F HA 0.520 5.046 4.527 -0.003 0.000 0.328 342 F C -0.013 175.799 175.800 0.019 0.000 1.136 342 F CA -0.528 57.466 58.000 -0.011 0.000 0.930 342 F CB 1.641 40.705 39.000 0.106 0.000 1.166 342 F HN 0.167 nan 8.300 nan 0.000 0.436 343 I N 4.775 125.355 120.570 0.016 0.000 2.328 343 I HA 0.426 4.595 4.170 -0.002 0.000 0.287 343 I C -0.984 175.139 176.117 0.010 0.000 1.012 343 I CA -0.758 60.528 61.300 -0.024 0.000 1.195 343 I CB 1.258 39.185 38.000 -0.122 0.000 1.350 343 I HN 0.221 nan 8.210 nan 0.000 0.464 344 V N 6.115 126.101 119.914 0.119 0.000 2.443 344 V HA 0.365 4.484 4.120 -0.002 0.000 0.293 344 V C -0.082 175.995 176.094 -0.030 0.000 1.021 344 V CA -0.473 61.891 62.300 0.107 0.000 0.848 344 V CB 1.214 33.183 31.823 0.245 0.000 0.998 344 V HN 0.834 nan 8.190 nan 0.000 0.424 345 D N 2.856 123.019 120.400 -0.395 0.000 3.528 345 D HA -0.225 4.414 4.640 -0.002 0.000 0.163 345 D C 0.487 176.454 176.300 -0.554 0.000 1.069 345 D CA 1.458 54.977 54.000 -0.801 0.000 1.082 345 D CB -0.285 40.404 40.800 -0.186 0.000 0.538 345 D HN 0.688 nan 8.370 nan 0.000 0.579 346 D N 0.449 120.678 120.400 -0.285 0.000 2.434 346 D HA 0.127 4.765 4.640 -0.002 0.000 0.232 346 D C -0.309 175.707 176.300 -0.473 0.000 1.166 346 D CA 0.326 54.142 54.000 -0.306 0.000 0.830 346 D CB -0.182 40.437 40.800 -0.301 0.000 0.960 346 D HN 0.202 nan 8.370 nan 0.000 0.497 347 Y N 0.002 120.191 120.300 -0.185 0.000 2.499 347 Y HA 0.463 5.011 4.550 -0.003 0.000 0.347 347 Y C -0.006 175.642 175.900 -0.420 0.000 0.987 347 Y CA -1.046 56.875 58.100 -0.299 0.000 1.044 347 Y CB 2.412 40.713 38.460 -0.266 0.000 1.245 347 Y HN -0.180 nan 8.280 nan 0.000 0.461 348 I N 2.918 123.206 120.570 -0.470 0.000 2.474 348 I HA 0.441 4.610 4.170 -0.002 0.000 0.294 348 I C -1.276 174.480 176.117 -0.602 0.000 1.005 348 I CA -0.591 60.414 61.300 -0.492 0.000 1.113 348 I CB 1.028 38.658 38.000 -0.617 0.000 1.289 348 I HN 0.652 nan 8.210 nan 0.000 0.436 349 H N 7.801 126.844 119.070 -0.044 0.000 2.727 349 H HA 0.384 4.939 4.556 -0.002 0.000 0.330 349 H C -1.126 174.280 175.328 0.132 0.000 0.986 349 H CA -0.535 55.562 56.048 0.082 0.000 1.251 349 H CB 1.901 31.774 29.762 0.186 0.000 1.493 349 H HN 0.397 nan 8.280 nan 0.000 0.515 350 I N 3.138 123.852 120.570 0.239 0.000 2.306 350 I HA 0.067 4.236 4.170 -0.002 0.000 0.288 350 I C 0.207 176.511 176.117 0.312 0.000 1.036 350 I CA -0.080 61.375 61.300 0.258 0.000 1.221 350 I CB 0.381 38.554 38.000 0.289 0.000 1.385 350 I HN 0.519 nan 8.210 nan 0.000 0.472 351 C N 7.507 127.002 119.300 0.325 0.000 2.145 351 C HA 0.366 4.824 4.460 -0.002 0.000 0.374 351 C C 0.690 175.853 174.990 0.289 0.000 1.035 351 C CA -0.961 58.248 59.018 0.318 0.000 1.431 351 C CB -1.716 26.250 27.740 0.378 0.000 1.789 351 C HN 0.540 nan 8.230 nan 0.000 0.483 352 L N 6.286 127.686 121.223 0.296 0.000 2.416 352 L HA 0.315 4.654 4.340 -0.002 0.000 0.272 352 L C -1.534 175.509 176.870 0.289 0.000 1.161 352 L CA -0.913 54.109 54.840 0.302 0.000 0.845 352 L CB 0.715 42.977 42.059 0.338 0.000 1.119 352 L HN 0.341 nan 8.230 nan 0.000 0.464 353 P HA 0.243 nan 4.420 nan 0.000 0.280 353 P C -1.049 176.453 177.300 0.337 0.000 1.272 353 P CA -0.659 62.591 63.100 0.250 0.000 0.819 353 P CB 1.176 32.992 31.700 0.193 0.000 1.122 354 A N 1.035 124.005 122.820 0.250 0.000 2.462 354 A HA 0.526 4.845 4.320 -0.002 0.000 0.243 354 A C -0.115 177.649 177.584 0.299 0.000 1.076 354 A CA 0.138 52.306 52.037 0.219 0.000 0.773 354 A CB -0.904 18.172 19.000 0.127 0.000 1.010 354 A HN 0.567 nan 8.150 nan 0.000 0.493 355 F N -0.666 119.375 119.950 0.151 0.000 2.685 355 F HA 0.652 5.177 4.527 -0.003 0.000 0.315 355 F C -1.065 174.798 175.800 0.105 0.000 1.126 355 F CA -1.339 56.713 58.000 0.086 0.000 0.950 355 F CB 1.301 40.324 39.000 0.039 0.000 1.360 355 F HN 0.396 nan 8.300 nan 0.000 0.469 356 D N 0.759 121.266 120.400 0.179 0.000 2.217 356 D HA 0.548 5.187 4.640 -0.002 0.000 0.243 356 D C -0.191 176.037 176.300 -0.120 0.000 1.054 356 D CA -0.115 53.867 54.000 -0.030 0.000 0.838 356 D CB 2.087 42.814 40.800 -0.121 0.000 1.162 356 D HN 0.954 nan 8.370 nan 0.000 0.472 357 G N 0.698 109.307 108.800 -0.318 0.000 3.251 357 G HA2 0.634 4.593 3.960 -0.002 0.000 0.248 357 G HA3 0.634 4.593 3.960 -0.002 0.000 0.248 357 G C -0.915 173.164 174.900 -1.368 0.000 1.320 357 G CA -0.447 44.056 45.100 -0.994 0.000 0.982 357 G HN 0.336 nan 8.290 nan 0.000 0.575 358 F N -0.409 118.609 119.950 -1.553 0.000 2.809 358 F HA 0.554 5.080 4.527 -0.003 0.000 0.347 358 F C 1.207 176.840 175.800 -0.277 0.000 1.306 358 F CA -0.587 56.916 58.000 -0.828 0.000 1.084 358 F CB 0.229 38.689 39.000 -0.900 0.000 1.761 358 F HN 0.239 nan 8.300 nan 0.000 0.485 359 S N 1.369 117.151 115.700 0.138 0.000 2.568 359 S HA 0.409 4.878 4.470 -0.002 0.000 0.282 359 S C -0.425 174.416 174.600 0.401 0.000 1.338 359 S CA -0.311 57.950 58.200 0.102 0.000 1.045 359 S CB -0.164 62.975 63.200 -0.102 0.000 0.873 359 S HN 0.418 nan 8.310 nan 0.000 0.516 360 I N -1.220 119.582 120.570 0.387 0.000 2.730 360 I HA 0.895 5.064 4.170 -0.002 0.000 0.298 360 I C -0.189 176.116 176.117 0.313 0.000 1.089 360 I CA -1.393 60.021 61.300 0.189 0.000 1.041 360 I CB 1.822 39.803 38.000 -0.031 0.000 1.235 360 I HN 0.599 nan 8.210 nan 0.000 0.423 361 A N 3.407 126.467 122.820 0.399 0.000 2.240 361 A HA 0.377 4.696 4.320 -0.002 0.000 0.292 361 A C 0.399 178.114 177.584 0.219 0.000 1.121 361 A CA -0.121 52.081 52.037 0.275 0.000 0.851 361 A CB 0.231 19.378 19.000 0.244 0.000 1.167 361 A HN 0.910 nan 8.150 nan 0.000 0.503 362 D N -0.564 119.925 120.400 0.147 0.000 2.144 362 D HA 0.156 4.795 4.640 -0.002 0.000 0.199 362 D C 0.877 177.241 176.300 0.107 0.000 0.984 362 D CA 2.068 56.132 54.000 0.106 0.000 0.834 362 D CB 0.058 40.906 40.800 0.080 0.000 0.955 362 D HN 0.645 nan 8.370 nan 0.000 0.465 363 G N -1.277 107.592 108.800 0.115 0.000 2.643 363 G HA2 0.632 4.591 3.960 -0.002 0.000 0.305 363 G HA3 0.632 4.591 3.960 -0.002 0.000 0.305 363 G C -0.507 174.444 174.900 0.084 0.000 1.387 363 G CA -0.296 44.853 45.100 0.081 0.000 0.982 363 G HN 0.254 nan 8.290 nan 0.000 0.501 364 G N 0.267 109.095 108.800 0.046 0.000 2.600 364 G HA2 0.620 4.578 3.960 -0.002 0.000 0.293 364 G HA3 0.620 4.578 3.960 -0.002 0.000 0.293 364 G C -2.012 172.768 174.900 -0.199 0.000 1.408 364 G CA -0.696 44.329 45.100 -0.125 0.000 0.782 364 G HN 0.470 nan 8.290 nan 0.000 0.482 365 D N -0.191 119.964 120.400 -0.409 0.000 2.481 365 D HA 0.482 5.120 4.640 -0.002 0.000 0.244 365 D C -1.150 174.958 176.300 -0.320 0.000 1.057 365 D CA -0.350 53.477 54.000 -0.288 0.000 0.848 365 D CB 2.971 43.620 40.800 -0.251 0.000 1.388 365 D HN 0.219 nan 8.370 nan 0.000 0.475 366 L N 1.475 122.609 121.223 -0.147 0.000 2.298 366 L HA 0.314 4.653 4.340 -0.002 0.000 0.284 366 L C -0.769 176.013 176.870 -0.147 0.000 1.013 366 L CA -0.204 54.562 54.840 -0.123 0.000 0.824 366 L CB 1.390 43.445 42.059 -0.006 0.000 1.221 366 L HN 0.154 nan 8.230 nan 0.000 0.418 367 S N 5.798 121.381 115.700 -0.194 0.000 2.437 367 S HA 0.639 5.107 4.470 -0.002 0.000 0.305 367 S C -0.506 173.965 174.600 -0.215 0.000 1.109 367 S CA -0.569 57.513 58.200 -0.196 0.000 1.099 367 S CB 1.019 64.097 63.200 -0.202 0.000 1.004 367 S HN 0.459 nan 8.310 nan 0.000 0.475 368 L N 3.448 124.475 121.223 -0.327 0.000 2.265 368 L HA 0.442 4.781 4.340 -0.002 0.000 0.289 368 L C 0.073 176.483 176.870 -0.767 0.000 1.033 368 L CA -0.764 53.725 54.840 -0.585 0.000 0.814 368 L CB 0.567 42.015 42.059 -1.019 0.000 1.203 368 L HN 0.516 nan 8.230 nan 0.000 0.423 369 N N 2.747 121.244 118.700 -0.339 0.000 2.469 369 N HA 0.202 4.941 4.740 -0.002 0.000 0.239 369 N C 0.115 175.553 175.510 -0.119 0.000 1.053 369 N CA -0.076 52.859 53.050 -0.192 0.000 0.937 369 N CB 0.247 38.741 38.487 0.012 0.000 1.163 369 N HN 0.381 nan 8.380 nan 0.000 0.509 370 F N 1.877 121.766 119.950 -0.102 0.000 2.773 370 F HA 0.077 4.602 4.527 -0.003 0.000 0.304 370 F C 1.808 177.644 175.800 0.060 0.000 1.129 370 F CA -0.333 57.606 58.000 -0.100 0.000 1.378 370 F CB 0.442 39.337 39.000 -0.175 0.000 1.095 370 F HN 0.337 nan 8.300 nan 0.000 0.565 371 V N -0.267 119.756 119.914 0.182 0.000 2.594 371 V HA -0.170 3.949 4.120 -0.002 0.000 0.253 371 V C 1.103 177.291 176.094 0.157 0.000 1.069 371 V CA 1.861 64.236 62.300 0.124 0.000 1.082 371 V CB -0.840 31.009 31.823 0.043 0.000 0.680 371 V HN 0.480 nan 8.190 nan 0.000 0.469 372 T N -4.788 109.903 114.554 0.228 0.000 2.864 372 T HA 0.621 4.970 4.350 -0.002 0.000 0.299 372 T C 0.625 175.517 174.700 0.320 0.000 1.166 372 T CA 0.212 62.433 62.100 0.201 0.000 1.007 372 T CB 1.978 70.908 68.868 0.104 0.000 1.219 372 T HN 0.725 nan 8.240 nan 0.000 0.506 373 G N 0.276 109.191 108.800 0.192 0.000 2.234 373 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.235 373 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.235 373 G C 0.010 175.082 174.900 0.287 0.000 0.997 373 G CA -0.079 45.096 45.100 0.123 0.000 0.623 373 G HN 0.937 nan 8.290 nan 0.000 0.514 374 L N 1.417 122.879 121.223 0.398 0.000 2.418 374 L HA 0.458 4.796 4.340 -0.002 0.000 0.274 374 L C 0.698 177.653 176.870 0.141 0.000 1.135 374 L CA -0.550 54.468 54.840 0.296 0.000 0.870 374 L CB 0.683 42.869 42.059 0.211 0.000 1.154 374 L HN 0.121 nan 8.230 nan 0.000 0.462 375 L N 6.194 127.477 121.223 0.099 0.000 2.399 375 L HA 0.440 4.779 4.340 -0.002 0.000 0.265 375 L C -1.982 174.899 176.870 0.018 0.000 1.089 375 L CA -1.393 53.474 54.840 0.045 0.000 0.802 375 L CB 0.357 42.432 42.059 0.027 0.000 1.180 375 L HN 0.353 nan 8.230 nan 0.000 0.454 376 P HA 0.020 nan 4.420 nan 0.000 0.266 376 P C -2.143 175.143 177.300 -0.023 0.000 1.193 376 P CA -0.548 62.547 63.100 -0.007 0.000 0.770 376 P CB 0.004 31.702 31.700 -0.004 0.000 0.836 377 P HA 0.120 nan 4.420 nan 0.000 0.253 377 P C -0.410 176.865 177.300 -0.042 0.000 1.459 377 P CA 0.180 63.259 63.100 -0.035 0.000 0.908 377 P CB 0.270 31.945 31.700 -0.041 0.000 1.470 378 L N 0.398 121.598 121.223 -0.039 0.000 2.418 378 L HA 0.345 4.684 4.340 -0.002 0.000 0.265 378 L C 0.477 177.338 176.870 -0.016 0.000 1.143 378 L CA -0.168 54.645 54.840 -0.045 0.000 0.809 378 L CB 0.315 42.337 42.059 -0.060 0.000 1.124 378 L HN -0.051 nan 8.230 nan 0.000 0.456 379 L N 0.543 121.752 121.223 -0.024 0.000 2.376 379 L HA 0.375 4.713 4.340 -0.002 0.000 0.258 379 L C 1.180 178.062 176.870 0.019 0.000 1.013 379 L CA -0.591 54.255 54.840 0.010 0.000 0.822 379 L CB 2.070 44.131 42.059 0.003 0.000 1.388 379 L HN 0.569 nan 8.230 nan 0.000 0.413 380 T N 0.312 114.913 114.554 0.078 0.000 2.685 380 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 380 T C 1.638 176.443 174.700 0.176 0.000 1.034 380 T CA 1.982 64.171 62.100 0.149 0.000 1.149 380 T CB -0.292 68.683 68.868 0.179 0.000 0.860 380 T HN 0.920 nan 8.240 nan 0.000 0.449 381 G N 1.460 110.327 108.800 0.113 0.000 2.462 381 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 381 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 381 G C 1.218 176.064 174.900 -0.091 0.000 1.121 381 G CA 0.766 45.898 45.100 0.052 0.000 0.758 381 G HN 0.428 nan 8.290 nan 0.000 0.559 382 D N 0.248 120.590 120.400 -0.098 0.000 2.350 382 D HA -0.077 4.562 4.640 -0.002 0.000 0.216 382 D C 2.567 178.712 176.300 -0.257 0.000 0.968 382 D CA 1.483 55.385 54.000 -0.164 0.000 0.894 382 D CB -0.035 40.681 40.800 -0.141 0.000 0.909 382 D HN 0.527 nan 8.370 nan 0.000 0.520 383 T N -2.348 112.043 114.554 -0.271 0.000 3.086 383 T HA 0.034 4.383 4.350 -0.002 0.000 0.250 383 T C 0.738 175.104 174.700 -0.556 0.000 1.074 383 T CA -0.379 61.509 62.100 -0.353 0.000 0.988 383 T CB 0.390 68.987 68.868 -0.451 0.000 0.988 383 T HN -0.002 nan 8.240 nan 0.000 0.530 384 E N 2.915 122.582 120.200 -0.890 0.000 2.415 384 E HA 0.179 4.528 4.350 -0.002 0.000 0.263 384 E C -2.519 173.546 176.600 -0.892 0.000 0.995 384 E CA -2.018 53.457 56.400 -1.542 0.000 0.915 384 E CB 0.607 29.574 29.700 -1.222 0.000 0.951 384 E HN 0.220 nan 8.360 nan 0.000 0.449 385 P HA 0.065 nan 4.420 nan 0.000 0.276 385 P C -0.414 176.286 177.300 -1.001 0.000 1.252 385 P CA -0.067 62.490 63.100 -0.905 0.000 0.802 385 P CB 0.964 31.681 31.700 -1.639 0.000 1.035 386 A N 1.515 123.817 122.820 -0.864 0.000 2.019 386 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 386 A C 1.321 178.395 177.584 -0.849 0.000 1.164 386 A CA 1.484 53.088 52.037 -0.722 0.000 0.644 386 A CB -1.502 17.300 19.000 -0.329 0.000 0.805 386 A HN 0.668 nan 8.150 nan 0.000 0.449 387 F N -2.003 117.658 119.950 -0.482 0.000 2.664 387 F HA 0.286 4.815 4.527 0.004 0.000 0.301 387 F C 0.942 176.603 175.800 -0.232 0.000 1.126 387 F CA -0.597 57.217 58.000 -0.310 0.000 1.373 387 F CB -1.090 37.818 39.000 -0.154 0.000 1.042 387 F HN 0.295 nan 8.300 nan 0.000 0.535 388 H N 1.314 120.249 119.070 -0.225 0.000 1.452 388 H HA -0.318 4.236 4.556 -0.003 0.000 0.090 388 H C 0.585 175.959 175.328 0.076 0.000 0.985 388 H CA 1.568 57.530 56.048 -0.144 0.000 1.901 388 H CB -1.510 28.213 29.762 -0.065 0.000 2.257 388 H HN 0.577 nan 8.280 nan 0.000 0.961 389 N N 3.115 122.014 118.700 0.331 0.000 2.546 389 N HA 0.067 4.806 4.740 -0.002 0.000 0.286 389 N C -1.069 174.591 175.510 0.251 0.000 1.259 389 N CA -0.155 53.087 53.050 0.320 0.000 0.939 389 N CB 0.542 39.200 38.487 0.285 0.000 1.243 389 N HN 0.215 nan 8.380 nan 0.000 0.511 390 D N 1.048 121.623 120.400 0.292 0.000 2.302 390 D HA 0.168 4.806 4.640 -0.002 0.000 0.248 390 D C 0.151 176.537 176.300 0.144 0.000 1.094 390 D CA -0.312 53.801 54.000 0.189 0.000 0.897 390 D CB 2.547 43.447 40.800 0.166 0.000 1.200 390 D HN -0.081 nan 8.370 nan 0.000 0.429 391 V N 2.865 122.825 119.914 0.078 0.000 2.455 391 V HA 0.300 4.419 4.120 -0.002 0.000 0.273 391 V C 0.711 176.796 176.094 -0.016 0.000 1.045 391 V CA -0.243 62.094 62.300 0.062 0.000 0.976 391 V CB 0.715 32.578 31.823 0.066 0.000 0.993 391 V HN 0.395 nan 8.190 nan 0.000 0.475 392 V N 2.632 122.514 119.914 -0.052 0.000 3.119 392 V HA 0.742 4.861 4.120 -0.002 0.000 0.311 392 V C -0.081 175.981 176.094 -0.054 0.000 1.259 392 V CA -0.655 61.550 62.300 -0.158 0.000 1.067 392 V CB 2.347 33.873 31.823 -0.495 0.000 1.123 392 V HN 0.605 nan 8.190 nan 0.000 0.463 393 T N 1.093 115.546 114.554 -0.168 0.000 3.630 393 T HA 0.348 4.696 4.350 -0.002 0.000 0.238 393 T C -0.913 173.675 174.700 -0.186 0.000 1.195 393 T CA 0.127 61.980 62.100 -0.411 0.000 1.433 393 T CB -0.716 67.744 68.868 -0.681 0.000 0.940 393 T HN 0.669 nan 8.240 nan 0.000 0.641 394 Y N 1.317 121.581 120.300 -0.061 0.000 2.301 394 Y HA 0.455 5.003 4.550 -0.004 0.000 0.325 394 Y C 1.199 177.206 175.900 0.178 0.000 1.203 394 Y CA 0.402 58.520 58.100 0.030 0.000 1.255 394 Y CB 0.749 39.231 38.460 0.036 0.000 1.232 394 Y HN 0.617 nan 8.280 nan 0.000 0.501 395 G N 3.780 112.197 108.800 -0.638 0.000 2.356 395 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.296 395 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.296 395 G C 0.109 175.041 174.900 0.052 0.000 1.022 395 G CA 0.193 45.134 45.100 -0.266 0.000 0.961 395 G HN 1.101 nan 8.290 nan 0.000 0.510 396 A N -0.326 122.522 122.820 0.047 0.000 2.498 396 A HA 0.602 4.921 4.320 -0.002 0.000 0.239 396 A C 0.602 178.268 177.584 0.137 0.000 1.068 396 A CA 1.135 53.286 52.037 0.189 0.000 0.766 396 A CB 0.295 19.342 19.000 0.079 0.000 1.003 396 A HN 1.626 nan 8.150 nan 0.000 0.497 397 Q N 0.241 120.155 119.800 0.191 0.000 2.534 397 Q HA 0.618 4.957 4.340 -0.002 0.000 0.290 397 Q C -1.178 174.908 176.000 0.144 0.000 0.991 397 Q CA -0.872 55.013 55.803 0.137 0.000 0.783 397 Q CB 1.187 30.003 28.738 0.130 0.000 1.470 397 Q HN 0.405 nan 8.270 nan 0.000 0.406 398 T N 1.181 115.796 114.554 0.102 0.000 2.799 398 T HA 0.562 4.911 4.350 -0.002 0.000 0.286 398 T C -0.819 173.925 174.700 0.074 0.000 0.973 398 T CA -0.385 61.766 62.100 0.085 0.000 1.035 398 T CB 1.079 69.983 68.868 0.060 0.000 0.932 398 T HN 0.372 nan 8.240 nan 0.000 0.469 399 V N 2.305 122.257 119.914 0.063 0.000 2.709 399 V HA 0.746 4.865 4.120 -0.002 0.000 0.308 399 V C -0.191 175.902 176.094 -0.002 0.000 1.062 399 V CA -1.162 61.167 62.300 0.049 0.000 0.901 399 V CB 1.932 33.806 31.823 0.084 0.000 1.003 399 V HN 1.024 nan 8.190 nan 0.000 0.425 400 A N 6.065 128.885 122.820 0.001 0.000 2.249 400 A HA 0.828 5.147 4.320 -0.002 0.000 0.314 400 A C -0.575 177.000 177.584 -0.017 0.000 1.290 400 A CA -0.306 51.735 52.037 0.006 0.000 0.893 400 A CB 0.058 19.085 19.000 0.045 0.000 1.165 400 A HN 0.749 nan 8.150 nan 0.000 0.530 401 I N 2.279 122.747 120.570 -0.170 0.000 2.412 401 I HA 0.441 4.610 4.170 -0.002 0.000 0.296 401 I C 0.923 176.766 176.117 -0.455 0.000 0.987 401 I CA -0.578 60.483 61.300 -0.399 0.000 1.180 401 I CB 2.127 39.669 38.000 -0.763 0.000 1.340 401 I HN 0.673 nan 8.210 nan 0.000 0.455 402 G N 7.143 115.582 108.800 -0.602 0.000 2.327 402 G HA2 0.569 4.528 3.960 -0.002 0.000 0.302 402 G HA3 0.569 4.528 3.960 -0.002 0.000 0.302 402 G C -0.544 173.952 174.900 -0.673 0.000 1.113 402 G CA -0.425 44.053 45.100 -1.038 0.000 0.921 402 G HN 0.418 nan 8.290 nan 0.000 0.425 403 L N 2.602 123.452 121.223 -0.622 0.000 2.309 403 L HA 0.684 5.022 4.340 -0.002 0.000 0.282 403 L C 0.453 177.134 176.870 -0.315 0.000 1.036 403 L CA -0.579 53.949 54.840 -0.521 0.000 0.806 403 L CB 1.733 43.357 42.059 -0.725 0.000 1.220 403 L HN 0.686 nan 8.230 nan 0.000 0.429 404 S N 0.305 115.911 115.700 -0.157 0.000 2.638 404 S HA 0.522 4.991 4.470 -0.002 0.000 0.274 404 S C -0.364 174.236 174.600 -0.000 0.000 1.157 404 S CA -0.695 57.454 58.200 -0.085 0.000 0.826 404 S CB 2.014 65.145 63.200 -0.115 0.000 1.139 404 S HN 0.386 nan 8.310 nan 0.000 0.474 405 S N -0.180 115.515 115.700 -0.008 0.000 2.843 405 S HA 0.614 5.082 4.470 -0.002 0.000 0.249 405 S C 1.056 175.650 174.600 -0.010 0.000 1.047 405 S CA -0.072 58.130 58.200 0.003 0.000 1.042 405 S CB 0.243 63.448 63.200 0.009 0.000 0.936 405 S HN 1.789 nan 8.310 nan 0.000 0.531 406 G N 1.066 109.852 108.800 -0.023 0.000 2.339 406 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.209 406 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.209 406 G C 0.494 175.380 174.900 -0.024 0.000 1.015 406 G CA -0.244 44.843 45.100 -0.022 0.000 0.635 406 G HN 0.794 nan 8.290 nan 0.000 0.499 407 G N 0.579 109.365 108.800 -0.024 0.000 2.508 407 G HA2 0.688 4.646 3.960 -0.002 0.000 0.278 407 G HA3 0.688 4.646 3.960 -0.002 0.000 0.278 407 G C 0.756 175.638 174.900 -0.031 0.000 1.389 407 G CA 0.522 45.608 45.100 -0.022 0.000 1.050 407 G HN 1.576 nan 8.290 nan 0.000 0.522 408 A N 0.206 123.013 122.820 -0.022 0.000 2.540 408 A HA 0.481 4.800 4.320 -0.002 0.000 0.239 408 A C -1.899 175.654 177.584 -0.051 0.000 1.061 408 A CA -0.408 51.618 52.037 -0.017 0.000 0.758 408 A CB -0.433 18.569 19.000 0.003 0.000 0.991 408 A HN 0.420 nan 8.150 nan 0.000 0.502 409 P HA 0.254 nan 4.420 nan 0.000 0.274 409 P C -0.687 176.468 177.300 -0.242 0.000 1.237 409 P CA -0.202 62.754 63.100 -0.240 0.000 0.793 409 P CB 0.537 31.994 31.700 -0.404 0.000 0.977 410 Q N 1.292 120.882 119.800 -0.350 0.000 2.331 410 Q HA 0.301 4.639 4.340 -0.002 0.000 0.267 410 Q C -1.079 174.677 176.000 -0.407 0.000 1.006 410 Q CA -0.490 55.181 55.803 -0.221 0.000 0.818 410 Q CB 1.469 30.118 28.738 -0.148 0.000 1.276 410 Q HN 0.459 nan 8.270 nan 0.000 0.450 411 Y N 2.243 122.474 120.300 -0.115 0.000 2.383 411 Y HA 0.260 4.809 4.550 -0.003 0.000 0.344 411 Y C 0.379 176.202 175.900 -0.128 0.000 0.986 411 Y CA -0.285 57.734 58.100 -0.134 0.000 1.175 411 Y CB 0.737 39.132 38.460 -0.109 0.000 1.152 411 Y HN 0.329 nan 8.280 nan 0.000 0.511 412 M N 2.038 121.575 119.600 -0.105 0.000 2.336 412 M HA 0.303 4.782 4.480 -0.002 0.000 0.342 412 M C -0.191 176.066 176.300 -0.071 0.000 1.128 412 M CA -0.752 54.492 55.300 -0.094 0.000 1.016 412 M CB 1.618 34.124 32.600 -0.157 0.000 1.665 412 M HN 0.401 nan 8.290 nan 0.000 0.445 413 S N 3.404 119.084 115.700 -0.033 0.000 2.439 413 S HA 0.397 4.866 4.470 -0.002 0.000 0.282 413 S C 0.014 174.603 174.600 -0.019 0.000 1.170 413 S CA -0.611 57.579 58.200 -0.017 0.000 1.054 413 S CB 0.577 63.779 63.200 0.005 0.000 0.956 413 S HN 0.385 nan 8.310 nan 0.000 0.490 414 K N 2.266 122.649 120.400 -0.029 0.000 2.267 414 K HA 0.373 4.691 4.320 -0.002 0.000 0.246 414 K C -0.557 176.071 176.600 0.046 0.000 0.954 414 K CA -1.002 55.281 56.287 -0.008 0.000 0.824 414 K CB 1.042 33.506 32.500 -0.060 0.000 1.167 414 K HN 0.324 nan 8.250 nan 0.000 0.431 415 N N 2.125 120.876 118.700 0.087 0.000 2.434 415 N HA 0.325 5.064 4.740 -0.002 0.000 0.272 415 N C -1.546 174.039 175.510 0.125 0.000 1.040 415 N CA -0.354 52.799 53.050 0.172 0.000 0.956 415 N CB 0.566 39.225 38.487 0.287 0.000 1.108 415 N HN 0.502 nan 8.380 nan 0.000 0.481 416 L N 3.870 125.204 121.223 0.184 0.000 2.401 416 L HA 0.858 5.197 4.340 -0.002 0.000 0.266 416 L C -1.784 175.259 176.870 0.288 0.000 0.991 416 L CA -0.653 54.245 54.840 0.097 0.000 0.818 416 L CB 0.993 43.139 42.059 0.145 0.000 1.321 416 L HN 0.769 nan 8.230 nan 0.000 0.413 417 W N 2.970 124.350 121.300 0.133 0.000 3.066 417 W HA 0.631 5.293 4.660 0.004 0.000 0.330 417 W C -2.142 174.466 176.519 0.149 0.000 1.253 417 W CA -1.212 56.209 57.345 0.127 0.000 1.187 417 W CB 0.347 29.856 29.460 0.082 0.000 1.434 417 W HN 0.241 nan 8.180 nan 0.000 0.572 418 V N 2.566 122.780 119.914 0.500 0.000 2.439 418 V HA 0.032 4.151 4.120 -0.002 0.000 0.271 418 V C 0.784 177.152 176.094 0.456 0.000 1.040 418 V CA 0.593 63.121 62.300 0.380 0.000 1.002 418 V CB 0.870 32.935 31.823 0.404 0.000 1.000 418 V HN 0.892 nan 8.190 nan 0.000 0.477 419 E N 3.755 124.138 120.200 0.305 0.000 2.132 419 E HA 0.127 4.475 4.350 -0.002 0.000 0.193 419 E C 0.694 177.421 176.600 0.211 0.000 0.951 419 E CA 0.237 56.825 56.400 0.312 0.000 0.843 419 E CB 0.575 30.399 29.700 0.207 0.000 0.807 419 E HN 0.766 nan 8.360 nan 0.000 0.467 420 Q N -0.894 119.014 119.800 0.180 0.000 2.594 420 Q HA 0.214 4.552 4.340 -0.002 0.000 0.278 420 Q C -2.242 173.882 176.000 0.205 0.000 0.961 420 Q CA -0.741 55.184 55.803 0.204 0.000 0.844 420 Q CB 1.222 30.043 28.738 0.138 0.000 1.475 420 Q HN 0.198 nan 8.270 nan 0.000 0.389 421 W N 3.035 124.354 121.300 0.031 0.000 2.532 421 W HA 0.570 5.228 4.660 -0.005 0.000 0.321 421 W C -1.293 175.230 176.519 0.007 0.000 1.037 421 W CA -0.237 57.098 57.345 -0.017 0.000 1.220 421 W CB 1.734 31.139 29.460 -0.093 0.000 1.361 421 W HN 0.644 nan 8.180 nan 0.000 0.468 422 Q N 4.580 124.110 119.800 -0.450 0.000 2.271 422 Q HA 0.210 4.549 4.340 -0.002 0.000 0.268 422 Q C -0.388 175.176 176.000 -0.727 0.000 1.021 422 Q CA -0.336 55.230 55.803 -0.394 0.000 0.802 422 Q CB 1.415 30.045 28.738 -0.181 0.000 1.282 422 Q HN 0.559 nan 8.270 nan 0.000 0.431 423 D N 3.593 123.628 120.400 -0.609 0.000 2.702 423 D HA -0.247 4.392 4.640 -0.002 0.000 0.233 423 D C 0.542 176.488 176.300 -0.588 0.000 1.164 423 D CA 1.971 55.699 54.000 -0.453 0.000 0.638 423 D CB -0.964 39.703 40.800 -0.220 0.000 1.041 423 D HN 1.101 nan 8.370 nan 0.000 0.422 424 G N -2.244 105.822 108.800 -1.223 0.000 2.157 424 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.248 424 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.248 424 G C 0.233 174.843 174.900 -0.484 0.000 0.979 424 G CA 0.163 44.910 45.100 -0.588 0.000 0.650 424 G HN 0.573 nan 8.290 nan 0.000 0.529 425 V N 1.102 120.564 119.914 -0.753 0.000 2.378 425 V HA 0.669 4.788 4.120 -0.002 0.000 0.288 425 V C 0.079 175.897 176.094 -0.460 0.000 1.016 425 V CA -0.912 61.103 62.300 -0.475 0.000 0.840 425 V CB 1.677 33.295 31.823 -0.341 0.000 0.994 425 V HN 0.399 nan 8.190 nan 0.000 0.431 426 L N 5.853 126.929 121.223 -0.246 0.000 2.260 426 L HA 0.521 4.860 4.340 -0.002 0.000 0.289 426 L C 0.190 177.012 176.870 -0.081 0.000 1.057 426 L CA 0.177 55.008 54.840 -0.014 0.000 0.811 426 L CB 0.709 42.933 42.059 0.275 0.000 1.184 426 L HN 0.652 nan 8.230 nan 0.000 0.429 427 R N 5.426 125.901 120.500 -0.043 0.000 2.255 427 R HA 0.583 4.921 4.340 -0.002 0.000 0.326 427 R C -1.427 174.864 176.300 -0.016 0.000 0.986 427 R CA -0.553 55.511 56.100 -0.059 0.000 0.847 427 R CB 0.629 30.891 30.300 -0.064 0.000 1.111 427 R HN 0.710 nan 8.270 nan 0.000 0.452 428 L N 4.032 125.229 121.223 -0.044 0.000 2.322 428 L HA 0.525 4.863 4.340 -0.002 0.000 0.281 428 L C -0.034 176.733 176.870 -0.172 0.000 1.014 428 L CA -1.101 53.711 54.840 -0.046 0.000 0.815 428 L CB 1.676 43.755 42.059 0.034 0.000 1.247 428 L HN 0.429 nan 8.230 nan 0.000 0.421 429 R N 2.152 122.398 120.500 -0.423 0.000 2.297 429 R HA 0.586 4.925 4.340 -0.002 0.000 0.308 429 R C -1.369 174.574 176.300 -0.596 0.000 1.029 429 R CA -0.295 55.422 56.100 -0.639 0.000 0.929 429 R CB 1.196 30.787 30.300 -1.183 0.000 1.046 429 R HN 0.393 nan 8.270 nan 0.000 0.461 430 V N 5.526 125.272 119.914 -0.281 0.000 2.443 430 V HA 0.495 4.613 4.120 -0.002 0.000 0.293 430 V C -0.550 175.510 176.094 -0.058 0.000 1.021 430 V CA -0.570 61.681 62.300 -0.081 0.000 0.848 430 V CB 1.090 33.054 31.823 0.236 0.000 0.998 430 V HN 0.996 nan 8.190 nan 0.000 0.424 431 E N 3.336 123.493 120.200 -0.072 0.000 2.442 431 E HA 0.755 5.103 4.350 -0.002 0.000 0.278 431 E C -0.026 176.608 176.600 0.057 0.000 1.082 431 E CA -0.491 55.915 56.400 0.010 0.000 0.861 431 E CB 1.624 31.327 29.700 0.006 0.000 1.462 431 E HN 1.389 nan 8.360 nan 0.000 0.458 432 G N -1.228 107.616 108.800 0.073 0.000 2.828 432 G HA2 0.217 4.175 3.960 -0.002 0.000 0.463 432 G HA3 0.217 4.175 3.960 -0.002 0.000 0.463 432 G C 0.821 175.748 174.900 0.044 0.000 1.394 432 G CA 0.777 45.922 45.100 0.076 0.000 0.862 432 G HN 1.982 nan 8.290 nan 0.000 0.540 433 G N -1.428 107.395 108.800 0.038 0.000 2.179 433 G HA2 0.427 4.385 3.960 -0.002 0.000 0.260 433 G HA3 0.427 4.385 3.960 -0.002 0.000 0.260 433 G C 1.586 176.489 174.900 0.005 0.000 0.977 433 G CA 0.781 45.890 45.100 0.016 0.000 0.641 433 G HN 3.329 nan 8.290 nan 0.000 0.533 434 G N -1.618 107.191 108.800 0.015 0.000 2.632 434 G HA2 0.375 4.333 3.960 -0.002 0.000 0.224 434 G HA3 0.375 4.333 3.960 -0.002 0.000 0.224 434 G C 0.002 174.905 174.900 0.005 0.000 1.341 434 G CA 0.994 46.102 45.100 0.013 0.000 0.880 434 G HN 2.310 nan 8.290 nan 0.000 0.566 435 S N -1.811 113.892 115.700 0.006 0.000 2.636 435 S HA 0.752 5.221 4.470 -0.002 0.000 0.266 435 S C -0.886 173.724 174.600 0.016 0.000 1.147 435 S CA 0.373 58.576 58.200 0.006 0.000 0.815 435 S CB 1.018 64.254 63.200 0.060 0.000 1.119 435 S HN 2.102 nan 8.310 nan 0.000 0.470 436 I N -0.999 119.595 120.570 0.039 0.000 3.195 436 I HA 0.612 4.781 4.170 -0.002 0.000 0.313 436 I C -0.605 175.611 176.117 0.165 0.000 1.237 436 I CA -0.936 60.398 61.300 0.056 0.000 0.963 436 I CB 1.722 39.721 38.000 -0.002 0.000 1.278 436 I HN 0.446 nan 8.210 nan 0.000 0.460 437 T N 3.445 118.065 114.554 0.109 0.000 2.870 437 T HA 0.415 4.764 4.350 -0.002 0.000 0.300 437 T C -0.431 174.362 174.700 0.154 0.000 0.989 437 T CA 0.196 62.356 62.100 0.100 0.000 1.139 437 T CB -0.328 68.563 68.868 0.038 0.000 0.920 437 T HN 0.831 nan 8.240 nan 0.000 0.537 438 H N -0.379 118.679 119.070 -0.020 0.000 2.967 438 H HA 0.447 5.002 4.556 -0.003 0.000 0.318 438 H C -0.225 175.096 175.328 -0.012 0.000 1.375 438 H CA -0.766 55.261 56.048 -0.036 0.000 1.132 438 H CB 0.647 30.366 29.762 -0.073 0.000 1.848 438 H HN 0.499 nan 8.280 nan 0.000 0.524 439 S N 0.096 115.774 115.700 -0.037 0.000 2.628 439 S HA 0.260 4.729 4.470 -0.002 0.000 0.246 439 S C 0.059 174.676 174.600 0.029 0.000 1.062 439 S CA -0.405 57.765 58.200 -0.051 0.000 1.028 439 S CB 0.469 63.667 63.200 -0.002 0.000 0.985 439 S HN 0.601 nan 8.310 nan 0.000 0.551 440 N N 1.522 120.254 118.700 0.053 0.000 2.321 440 N HA 0.593 5.331 4.740 -0.002 0.000 0.290 440 N C -1.588 173.893 175.510 -0.048 0.000 1.212 440 N CA -0.264 52.741 53.050 -0.075 0.000 0.767 440 N CB 2.365 40.769 38.487 -0.138 0.000 1.494 440 N HN 0.383 nan 8.380 nan 0.000 0.479 441 S N 0.097 115.692 115.700 -0.175 0.000 2.541 441 S HA 0.461 4.930 4.470 -0.002 0.000 0.280 441 S C -1.153 173.323 174.600 -0.206 0.000 1.112 441 S CA -0.961 57.104 58.200 -0.225 0.000 0.925 441 S CB 2.338 65.437 63.200 -0.169 0.000 1.067 441 S HN 0.268 nan 8.310 nan 0.000 0.479 442 K N 2.267 122.486 120.400 -0.301 0.000 2.347 442 K HA 0.243 4.562 4.320 -0.002 0.000 0.262 442 K C -1.545 174.904 176.600 -0.251 0.000 1.052 442 K CA -0.037 56.134 56.287 -0.193 0.000 0.946 442 K CB 0.702 33.112 32.500 -0.149 0.000 1.220 442 K HN 0.704 nan 8.250 nan 0.000 0.450 443 W N 5.000 126.034 121.300 -0.444 0.000 2.315 443 W HA 0.247 4.905 4.660 -0.004 0.000 0.316 443 W C -1.688 174.653 176.519 -0.296 0.000 1.211 443 W CA -1.653 55.395 57.345 -0.495 0.000 1.201 443 W CB 0.367 29.137 29.460 -1.150 0.000 1.184 443 W HN 0.383 nan 8.180 nan 0.000 0.544 444 P HA 0.325 nan 4.420 nan 0.000 0.278 444 P C -0.661 176.739 177.300 0.167 0.000 1.258 444 P CA -0.435 62.723 63.100 0.097 0.000 0.811 444 P CB 0.891 32.639 31.700 0.080 0.000 1.063 445 A N 2.270 125.187 122.820 0.162 0.000 2.498 445 A HA 0.433 4.752 4.320 -0.002 0.000 0.239 445 A C 0.307 178.017 177.584 0.209 0.000 1.068 445 A CA 0.292 52.451 52.037 0.204 0.000 0.766 445 A CB -0.654 18.444 19.000 0.163 0.000 1.003 445 A HN 0.527 nan 8.150 nan 0.000 0.497 446 M N 1.368 121.122 119.600 0.256 0.000 2.446 446 M HA 0.340 4.818 4.480 -0.002 0.000 0.294 446 M C -0.830 175.622 176.300 0.254 0.000 1.158 446 M CA -0.181 55.268 55.300 0.248 0.000 0.899 446 M CB 2.803 35.580 32.600 0.295 0.000 1.687 446 M HN 0.561 nan 8.290 nan 0.000 0.455 447 T N 2.200 116.893 114.554 0.232 0.000 2.770 447 T HA 0.547 4.896 4.350 -0.002 0.000 0.283 447 T C -0.592 174.274 174.700 0.277 0.000 0.988 447 T CA -0.526 61.726 62.100 0.253 0.000 0.957 447 T CB 1.171 70.169 68.868 0.216 0.000 0.930 447 T HN 0.383 nan 8.240 nan 0.000 0.443 448 V N 3.903 124.004 119.914 0.311 0.000 2.370 448 V HA 0.530 4.649 4.120 -0.002 0.000 0.283 448 V C -0.007 176.295 176.094 0.347 0.000 1.023 448 V CA -0.499 62.013 62.300 0.353 0.000 0.857 448 V CB 1.422 33.473 31.823 0.380 0.000 0.985 448 V HN 0.956 nan 8.190 nan 0.000 0.443 449 S N 4.573 120.496 115.700 0.371 0.000 2.542 449 S HA 0.934 5.402 4.470 -0.002 0.000 0.293 449 S C -1.179 173.716 174.600 0.491 0.000 1.089 449 S CA -0.669 57.662 58.200 0.217 0.000 0.961 449 S CB 1.823 65.137 63.200 0.191 0.000 1.062 449 S HN 0.790 nan 8.310 nan 0.000 0.483 450 Y N -1.095 119.322 120.300 0.194 0.000 2.662 450 Y HA 0.585 5.134 4.550 -0.001 0.000 0.334 450 Y C -3.400 172.444 175.900 -0.093 0.000 1.185 450 Y CA -2.438 55.708 58.100 0.077 0.000 1.074 450 Y CB 0.292 38.713 38.460 -0.065 0.000 1.330 450 Y HN 0.366 nan 8.280 nan 0.000 0.458 451 P HA 0.117 nan 4.420 nan 0.000 0.267 451 P C -0.750 176.363 177.300 -0.312 0.000 1.209 451 P CA 0.061 62.973 63.100 -0.313 0.000 0.763 451 P CB 1.279 32.819 31.700 -0.267 0.000 0.816 452 R N 2.569 122.876 120.500 -0.321 0.000 2.410 452 R HA 0.296 4.635 4.340 -0.002 0.000 0.288 452 R C 0.322 176.516 176.300 -0.177 0.000 1.051 452 R CA -0.461 55.466 56.100 -0.288 0.000 1.021 452 R CB 0.588 30.727 30.300 -0.269 0.000 1.032 452 R HN 0.423 nan 8.270 nan 0.000 0.481 453 S N 3.320 118.851 115.700 -0.282 0.000 2.576 453 S HA 0.297 4.765 4.470 -0.002 0.000 0.276 453 S C -0.789 173.782 174.600 -0.048 0.000 1.339 453 S CA -0.492 57.533 58.200 -0.291 0.000 1.039 453 S CB 0.164 63.127 63.200 -0.395 0.000 0.902 453 S HN 0.410 nan 8.310 nan 0.000 0.516 454 F N 0.917 120.810 119.950 -0.096 0.000 2.578 454 F HA 0.804 5.330 4.527 -0.002 0.000 0.311 454 F C -0.233 175.563 175.800 -0.006 0.000 1.094 454 F CA -0.795 57.188 58.000 -0.029 0.000 0.923 454 F CB 1.404 40.409 39.000 0.008 0.000 1.230 454 F HN 0.399 nan 8.300 nan 0.000 0.450 455 T N 0.000 114.593 114.554 0.065 0.000 3.816 455 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 455 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 455 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658