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_C DATA FIRST_RESID 250 DATA SEQUENCE EQSYVASAVT PLRLNSSTKV LDMLIDSSTL EINSSGQLTV RSTSPNLRYP DATA SEQUENCE IADVSGGIGM SPNYRFRQSM WIGIVSYSGS GLNWRVQVNS DIFIVDDYIH DATA SEQUENCE ICLPAFDGFS IADGGDLSLN FVTGLLPPLL TGDTEPAFHN DVVTYGAQTV DATA SEQUENCE AIGLSSGGAP QYMSKNLWVE QWQDGVLRLR VEGGGSITHS NSKWPAMTVS DATA SEQUENCE YPRSFT 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 250 E HA 0.000 nan 4.350 nan 0.000 0.291 250 E C 0.000 176.694 176.600 0.156 0.000 1.382 250 E CA 0.000 56.420 56.400 0.034 0.000 0.976 250 E CB 0.000 29.727 29.700 0.045 0.000 0.812 251 Q N 0.767 120.657 119.800 0.151 0.000 2.135 251 Q HA 0.369 4.707 4.340 -0.004 0.000 0.231 251 Q C -1.370 174.701 176.000 0.117 0.000 0.817 251 Q CA 0.082 55.962 55.803 0.130 0.000 1.073 251 Q CB 1.081 29.859 28.738 0.068 0.000 1.176 251 Q HN 0.233 nan 8.270 nan 0.000 0.478 252 S N 0.353 116.173 115.700 0.201 0.000 2.392 252 S HA 0.536 5.004 4.470 -0.004 0.000 0.246 252 S C -1.832 172.901 174.600 0.221 0.000 0.999 252 S CA -0.573 57.695 58.200 0.114 0.000 1.059 252 S CB -0.190 63.049 63.200 0.064 0.000 1.194 252 S HN 0.362 nan 8.310 nan 0.000 0.421 253 Y N 0.412 120.712 120.300 -0.000 0.000 2.779 253 Y HA 0.719 5.266 4.550 -0.004 0.000 0.340 253 Y C -1.908 173.992 175.900 -0.000 0.000 1.252 253 Y CA -1.374 56.726 58.100 -0.000 0.000 1.072 253 Y CB 0.617 39.077 38.460 -0.000 0.000 1.343 253 Y HN 0.134 nan 8.280 nan 0.000 0.450 254 V N 2.189 122.096 119.914 -0.012 0.000 2.347 254 V HA 0.664 4.781 4.120 -0.004 0.000 0.280 254 V C 0.533 176.626 176.094 -0.003 0.000 1.021 254 V CA 0.237 62.485 62.300 -0.087 0.000 0.847 254 V CB 0.370 32.188 31.823 -0.009 0.000 0.990 254 V HN 1.121 nan 8.190 nan 0.000 0.444 255 A N 4.007 126.763 122.820 -0.107 0.000 1.881 255 A HA 0.324 4.642 4.320 -0.004 0.000 0.210 255 A C 1.210 178.804 177.584 0.016 0.000 1.239 255 A CA 0.545 52.597 52.037 0.025 0.000 0.629 255 A CB 0.067 19.061 19.000 -0.009 0.000 0.906 255 A HN 0.632 nan 8.150 nan 0.000 0.460 256 S N -1.949 113.738 115.700 -0.021 0.000 2.689 256 S HA 0.748 5.215 4.470 -0.004 0.000 0.306 256 S C -0.641 173.948 174.600 -0.017 0.000 1.104 256 S CA 0.094 58.287 58.200 -0.011 0.000 0.973 256 S CB 1.792 64.984 63.200 -0.013 0.000 1.121 256 S HN 1.112 nan 8.310 nan 0.000 0.523 257 A N 1.390 124.205 122.820 -0.009 0.000 2.476 257 A HA 0.605 4.922 4.320 -0.004 0.000 0.280 257 A C -0.975 176.604 177.584 -0.008 0.000 1.081 257 A CA -0.516 51.515 52.037 -0.010 0.000 0.753 257 A CB 0.571 19.569 19.000 -0.004 0.000 1.248 257 A HN 0.533 nan 8.150 nan 0.000 0.424 258 V N 2.674 122.582 119.914 -0.010 0.000 2.614 258 V HA 0.374 4.492 4.120 -0.004 0.000 0.291 258 V C 1.292 177.383 176.094 -0.006 0.000 1.049 258 V CA 0.216 62.511 62.300 -0.008 0.000 1.038 258 V CB 1.132 32.949 31.823 -0.010 0.000 0.980 258 V HN 1.048 nan 8.190 nan 0.000 0.481 259 T N 3.392 117.944 114.554 -0.004 0.000 2.906 259 T HA 0.087 4.434 4.350 -0.004 0.000 0.320 259 T C -0.863 173.835 174.700 -0.004 0.000 1.088 259 T CA -0.688 61.410 62.100 -0.003 0.000 1.120 259 T CB 0.272 69.139 68.868 -0.002 0.000 1.000 259 T HN 0.717 nan 8.240 nan 0.000 0.550 260 P HA 0.102 nan 4.420 nan 0.000 0.239 260 P C 0.181 177.480 177.300 -0.002 0.000 1.184 260 P CA 0.231 63.330 63.100 -0.002 0.000 0.760 260 P CB 0.075 31.774 31.700 -0.002 0.000 0.884 261 L N 1.059 122.281 121.223 -0.003 0.000 2.418 261 L HA 0.341 4.679 4.340 -0.004 0.000 0.265 261 L C 0.986 177.856 176.870 -0.001 0.000 1.143 261 L CA -0.515 54.324 54.840 -0.002 0.000 0.809 261 L CB 0.477 42.534 42.059 -0.004 0.000 1.124 261 L HN -0.008 nan 8.230 nan 0.000 0.456 262 R N 2.346 122.847 120.500 0.001 0.000 2.515 262 R HA 0.551 4.888 4.340 -0.004 0.000 0.278 262 R C -1.842 174.461 176.300 0.005 0.000 1.107 262 R CA -0.862 55.239 56.100 0.003 0.000 0.945 262 R CB 1.172 31.474 30.300 0.003 0.000 1.219 262 R HN 0.363 nan 8.270 nan 0.000 0.434 263 L N 2.968 124.195 121.223 0.008 0.000 2.265 263 L HA 0.377 4.715 4.340 -0.004 0.000 0.289 263 L C -0.472 176.405 176.870 0.013 0.000 1.033 263 L CA -0.406 54.441 54.840 0.012 0.000 0.814 263 L CB 1.426 43.496 42.059 0.017 0.000 1.203 263 L HN 0.768 nan 8.230 nan 0.000 0.423 264 N N 2.389 121.096 118.700 0.012 0.000 2.431 264 N HA -0.042 4.696 4.740 -0.004 0.000 0.265 264 N C 0.931 176.449 175.510 0.014 0.000 1.184 264 N CA 0.669 53.726 53.050 0.011 0.000 0.943 264 N CB 1.129 39.621 38.487 0.009 0.000 1.080 264 N HN 0.849 nan 8.380 nan 0.000 0.477 265 S N 2.247 117.955 115.700 0.014 0.000 2.440 265 S HA -0.117 4.350 4.470 -0.004 0.000 0.238 265 S C 1.646 176.255 174.600 0.014 0.000 1.010 265 S CA 0.874 59.084 58.200 0.017 0.000 0.972 265 S CB 0.044 63.254 63.200 0.016 0.000 0.774 265 S HN 0.513 nan 8.310 nan 0.000 0.501 266 S N 2.061 117.768 115.700 0.010 0.000 2.339 266 S HA -0.018 4.449 4.470 -0.004 0.000 0.213 266 S C 2.319 176.924 174.600 0.008 0.000 1.033 266 S CA 1.297 59.502 58.200 0.008 0.000 0.950 266 S CB -0.848 62.355 63.200 0.006 0.000 0.893 266 S HN 0.873 nan 8.310 nan 0.000 0.492 267 T N -0.472 114.087 114.554 0.008 0.000 3.055 267 T HA 0.119 4.467 4.350 -0.004 0.000 0.265 267 T C 0.379 175.085 174.700 0.010 0.000 1.111 267 T CA 0.431 62.536 62.100 0.008 0.000 1.118 267 T CB -0.260 68.612 68.868 0.007 0.000 0.909 267 T HN 0.135 nan 8.240 nan 0.000 0.501 268 K N 0.232 120.640 120.400 0.014 0.000 3.192 268 K HA -0.105 4.213 4.320 -0.004 0.000 0.278 268 K C -0.343 176.268 176.600 0.017 0.000 1.164 268 K CA 0.260 56.559 56.287 0.019 0.000 0.816 268 K CB -2.817 29.695 32.500 0.021 0.000 1.256 268 K HN 0.489 nan 8.250 nan 0.000 0.497 269 V N 1.319 121.241 119.914 0.013 0.000 2.465 269 V HA 0.304 4.422 4.120 -0.004 0.000 0.279 269 V C 0.490 176.591 176.094 0.011 0.000 1.045 269 V CA -0.823 61.484 62.300 0.011 0.000 0.938 269 V CB 1.463 33.291 31.823 0.008 0.000 0.986 269 V HN 0.250 nan 8.190 nan 0.000 0.467 270 L N 6.709 127.939 121.223 0.011 0.000 2.272 270 L HA 0.672 5.009 4.340 -0.004 0.000 0.289 270 L C -0.303 176.571 176.870 0.006 0.000 1.032 270 L CA 0.234 55.080 54.840 0.009 0.000 0.810 270 L CB 1.076 43.141 42.059 0.010 0.000 1.205 270 L HN 0.874 nan 8.230 nan 0.000 0.422 271 D N 4.266 124.669 120.400 0.005 0.000 2.732 271 D HA 0.394 5.032 4.640 -0.004 0.000 0.292 271 D C -1.131 175.170 176.300 0.002 0.000 1.135 271 D CA -0.672 53.330 54.000 0.004 0.000 1.071 271 D CB 1.610 42.412 40.800 0.004 0.000 1.457 271 D HN 0.535 nan 8.370 nan 0.000 0.547 272 M N 0.453 120.054 119.600 0.002 0.000 2.457 272 M HA 0.419 4.896 4.480 -0.004 0.000 0.300 272 M C -1.644 174.656 176.300 0.001 0.000 1.141 272 M CA -0.847 54.453 55.300 0.001 0.000 0.901 272 M CB 2.069 34.669 32.600 0.000 0.000 1.687 272 M HN 0.362 nan 8.290 nan 0.000 0.449 273 L N 6.254 127.477 121.223 0.000 0.000 2.265 273 L HA 0.541 4.878 4.340 -0.004 0.000 0.288 273 L C -0.473 176.397 176.870 -0.000 0.000 1.058 273 L CA -0.580 54.260 54.840 0.000 0.000 0.809 273 L CB 0.748 42.807 42.059 0.000 0.000 1.179 273 L HN 0.642 nan 8.230 nan 0.000 0.429 274 I N -1.148 119.422 120.570 0.000 0.000 2.689 274 I HA 0.478 4.645 4.170 -0.004 0.000 0.299 274 I C -0.784 175.333 176.117 -0.000 0.000 1.059 274 I CA -0.867 60.433 61.300 -0.000 0.000 1.055 274 I CB 2.272 40.272 38.000 -0.000 0.000 1.243 274 I HN 0.346 nan 8.210 nan 0.000 0.425 275 D N 3.810 124.209 120.400 -0.000 0.000 2.359 275 D HA 0.123 4.760 4.640 -0.004 0.000 0.250 275 D C 1.290 177.590 176.300 -0.000 0.000 1.264 275 D CA 0.059 54.059 54.000 -0.000 0.000 0.911 275 D CB 1.233 42.033 40.800 -0.000 0.000 1.056 275 D HN 0.670 nan 8.370 nan 0.000 0.499 276 S N 1.805 117.505 115.700 0.000 0.000 2.440 276 S HA -0.226 4.241 4.470 -0.004 0.000 0.238 276 S C 1.837 176.437 174.600 0.000 0.000 1.010 276 S CA 1.043 59.243 58.200 0.000 0.000 0.972 276 S CB -0.440 62.760 63.200 0.000 0.000 0.774 276 S HN 0.447 nan 8.310 nan 0.000 0.501 277 S N 1.524 117.224 115.700 0.000 0.000 2.489 277 S HA -0.041 4.427 4.470 -0.004 0.000 0.228 277 S C 1.709 176.309 174.600 0.000 0.000 0.995 277 S CA 0.964 59.164 58.200 0.000 0.000 0.934 277 S CB -0.785 62.415 63.200 0.000 0.000 0.771 277 S HN 0.808 nan 8.310 nan 0.000 0.522 278 T N -1.588 112.966 114.554 -0.000 0.000 2.958 278 T HA 0.517 4.864 4.350 -0.004 0.000 0.256 278 T C 0.188 174.888 174.700 -0.000 0.000 0.983 278 T CA -0.443 61.657 62.100 -0.000 0.000 0.924 278 T CB -0.147 68.721 68.868 -0.001 0.000 1.136 278 T HN 0.290 nan 8.240 nan 0.000 0.506 279 L N 1.328 122.551 121.223 -0.000 0.000 2.350 279 L HA 0.762 5.100 4.340 -0.004 0.000 0.260 279 L C -1.024 175.846 176.870 0.000 0.000 1.015 279 L CA -1.066 53.774 54.840 -0.000 0.000 0.821 279 L CB 2.561 44.620 42.059 -0.000 0.000 1.370 279 L HN 0.388 nan 8.230 nan 0.000 0.416 280 E N 1.075 121.276 120.200 0.000 0.000 2.445 280 E HA 0.578 4.925 4.350 -0.004 0.000 0.279 280 E C -1.643 174.957 176.600 0.000 0.000 1.018 280 E CA -0.932 55.468 56.400 0.000 0.000 0.816 280 E CB 2.349 32.049 29.700 0.001 0.000 1.356 280 E HN 0.240 nan 8.360 nan 0.000 0.462 281 I N 1.789 122.360 120.570 0.001 0.000 2.362 281 I HA 0.281 4.448 4.170 -0.004 0.000 0.289 281 I C 0.280 176.398 176.117 0.001 0.000 0.994 281 I CA -0.684 60.616 61.300 0.001 0.000 1.158 281 I CB 0.549 38.550 38.000 0.001 0.000 1.315 281 I HN 0.661 nan 8.210 nan 0.000 0.451 282 N N 2.549 121.249 118.700 0.001 0.000 2.202 282 N HA -0.040 4.697 4.740 -0.004 0.000 0.218 282 N C 1.065 176.576 175.510 0.001 0.000 1.328 282 N CA 0.173 53.224 53.050 0.001 0.000 0.884 282 N CB 0.673 39.160 38.487 0.001 0.000 1.106 282 N HN 0.532 nan 8.380 nan 0.000 0.439 283 S N -0.470 115.230 115.700 0.001 0.000 2.453 283 S HA -0.057 4.411 4.470 -0.004 0.000 0.231 283 S C 1.260 175.861 174.600 0.001 0.000 1.005 283 S CA 0.480 58.681 58.200 0.001 0.000 0.949 283 S CB 0.176 63.377 63.200 0.001 0.000 0.774 283 S HN 0.450 nan 8.310 nan 0.000 0.510 284 S N 0.570 116.271 115.700 0.001 0.000 2.631 284 S HA 0.374 4.841 4.470 -0.004 0.000 0.217 284 S C 1.506 176.107 174.600 0.001 0.000 0.958 284 S CA 0.358 58.559 58.200 0.001 0.000 0.920 284 S CB 0.046 63.246 63.200 0.001 0.000 0.776 284 S HN 0.719 nan 8.310 nan 0.000 0.517 285 G N 1.569 110.370 108.800 0.001 0.000 2.155 285 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.257 285 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.257 285 G C -0.162 174.738 174.900 0.001 0.000 0.983 285 G CA -0.077 45.024 45.100 0.001 0.000 0.676 285 G HN 0.540 nan 8.290 nan 0.000 0.528 286 Q N -0.881 118.920 119.800 0.001 0.000 2.260 286 Q HA 0.641 4.978 4.340 -0.004 0.000 0.242 286 Q C 0.126 176.126 176.000 0.000 0.000 0.932 286 Q CA -0.872 54.931 55.803 0.001 0.000 0.891 286 Q CB 1.690 30.428 28.738 0.000 0.000 1.222 286 Q HN 0.315 nan 8.270 nan 0.000 0.453 287 L N 1.231 122.454 121.223 0.000 0.000 2.290 287 L HA 0.409 4.747 4.340 -0.004 0.000 0.284 287 L C -0.494 176.376 176.870 -0.000 0.000 1.078 287 L CA 0.825 55.665 54.840 -0.000 0.000 0.815 287 L CB 1.318 43.376 42.059 -0.000 0.000 1.162 287 L HN 0.622 nan 8.230 nan 0.000 0.435 288 T N 3.531 118.085 114.554 -0.000 0.000 2.883 288 T HA 0.627 4.974 4.350 -0.004 0.000 0.296 288 T C -1.260 173.439 174.700 -0.000 0.000 1.117 288 T CA -0.502 61.598 62.100 -0.000 0.000 1.006 288 T CB 1.337 70.205 68.868 0.000 0.000 1.191 288 T HN 0.338 nan 8.240 nan 0.000 0.508 289 V N 3.912 123.826 119.914 -0.000 0.000 2.465 289 V HA 0.467 4.584 4.120 -0.004 0.000 0.279 289 V C 0.634 176.728 176.094 -0.000 0.000 1.045 289 V CA -0.692 61.607 62.300 -0.000 0.000 0.938 289 V CB 1.055 32.878 31.823 -0.001 0.000 0.986 289 V HN 0.733 nan 8.190 nan 0.000 0.467 290 R N 3.265 123.765 120.500 -0.000 0.000 2.343 290 R HA 0.190 4.528 4.340 -0.004 0.000 0.326 290 R C 0.584 176.884 176.300 0.000 0.000 1.055 290 R CA -0.075 56.025 56.100 0.000 0.000 0.961 290 R CB 0.461 30.761 30.300 0.000 0.000 0.978 290 R HN 0.905 nan 8.270 nan 0.000 0.443 291 S N 1.950 117.650 115.700 0.000 0.000 2.549 291 S HA 0.117 4.584 4.470 -0.004 0.000 0.286 291 S C 0.297 174.898 174.600 0.001 0.000 1.314 291 S CA -0.635 57.566 58.200 0.000 0.000 1.062 291 S CB 1.028 64.229 63.200 0.001 0.000 0.865 291 S HN 0.627 nan 8.310 nan 0.000 0.498 292 T N -0.731 113.823 114.554 0.000 0.000 2.912 292 T HA 0.656 5.003 4.350 -0.004 0.000 0.299 292 T C -0.252 174.448 174.700 0.001 0.000 1.052 292 T CA -0.901 61.200 62.100 0.001 0.000 0.996 292 T CB 1.308 70.176 68.868 0.000 0.000 1.070 292 T HN 0.831 nan 8.240 nan 0.000 0.465 293 S N 2.400 118.101 115.700 0.001 0.000 2.610 293 S HA 0.618 5.086 4.470 -0.004 0.000 0.273 293 S C -2.212 172.388 174.600 0.001 0.000 1.274 293 S CA -1.160 57.041 58.200 0.001 0.000 1.023 293 S CB -0.170 63.032 63.200 0.003 0.000 0.962 293 S HN 0.827 nan 8.310 nan 0.000 0.523 294 P HA 0.139 nan 4.420 nan 0.000 0.268 294 P C -0.999 176.300 177.300 -0.001 0.000 1.205 294 P CA -0.323 62.776 63.100 -0.002 0.000 0.771 294 P CB 0.258 31.955 31.700 -0.005 0.000 0.858 295 N N 3.006 121.705 118.700 -0.002 0.000 2.406 295 N HA 0.258 4.995 4.740 -0.004 0.000 0.251 295 N C -0.153 175.355 175.510 -0.003 0.000 1.069 295 N CA -0.074 52.976 53.050 -0.000 0.000 0.947 295 N CB 0.572 39.059 38.487 0.000 0.000 1.111 295 N HN 0.362 nan 8.380 nan 0.000 0.497 296 L N 1.821 123.045 121.223 0.001 0.000 2.346 296 L HA 0.546 4.884 4.340 -0.004 0.000 0.274 296 L C 0.462 177.337 176.870 0.007 0.000 1.007 296 L CA -0.987 53.851 54.840 -0.004 0.000 0.818 296 L CB 1.759 43.816 42.059 -0.005 0.000 1.284 296 L HN 0.117 nan 8.230 nan 0.000 0.424 297 R N 1.442 121.939 120.500 -0.006 0.000 2.338 297 R HA 0.272 4.609 4.340 -0.004 0.000 0.317 297 R C -0.894 175.410 176.300 0.007 0.000 0.968 297 R CA -0.889 55.220 56.100 0.015 0.000 0.849 297 R CB 1.645 31.945 30.300 -0.001 0.000 1.128 297 R HN 0.469 nan 8.270 nan 0.000 0.448 298 Y N 5.579 125.842 120.300 -0.061 0.000 2.702 298 Y HA 0.001 4.548 4.550 -0.004 0.000 0.336 298 Y C -0.824 174.984 175.900 -0.153 0.000 1.235 298 Y CA -0.672 57.377 58.100 -0.086 0.000 1.492 298 Y CB 0.710 39.147 38.460 -0.038 0.000 1.308 298 Y HN 0.494 nan 8.280 nan 0.000 0.589 299 P HA -0.063 nan 4.420 nan 0.000 0.234 299 P C -0.134 176.820 177.300 -0.577 0.000 1.167 299 P CA 0.701 63.021 63.100 -1.300 0.000 0.763 299 P CB 0.120 30.783 31.700 -1.728 0.000 0.835 300 I N 0.968 121.330 120.570 -0.346 0.000 2.556 300 I HA 0.320 4.487 4.170 -0.004 0.000 0.284 300 I C 0.918 176.985 176.117 -0.083 0.000 1.114 300 I CA -0.506 60.682 61.300 -0.186 0.000 1.418 300 I CB 0.178 38.095 38.000 -0.138 0.000 1.394 300 I HN 0.010 nan 8.210 nan 0.000 0.552 301 A N 5.703 128.496 122.820 -0.045 0.000 2.568 301 A HA 0.354 4.671 4.320 -0.004 0.000 0.291 301 A C -0.913 176.676 177.584 0.007 0.000 1.159 301 A CA -0.664 51.378 52.037 0.009 0.000 0.679 301 A CB 1.318 20.352 19.000 0.057 0.000 1.285 301 A HN 0.638 nan 8.150 nan 0.000 0.428 302 D N 1.353 121.765 120.400 0.020 0.000 2.422 302 D HA 0.396 5.034 4.640 -0.004 0.000 0.227 302 D C -1.022 175.291 176.300 0.021 0.000 1.190 302 D CA 0.321 54.330 54.000 0.015 0.000 0.905 302 D CB 0.568 41.377 40.800 0.016 0.000 1.034 302 D HN 0.162 nan 8.370 nan 0.000 0.507 303 V N 2.844 122.767 119.914 0.016 0.000 2.370 303 V HA 0.089 4.207 4.120 -0.004 0.000 0.283 303 V C 0.696 176.800 176.094 0.016 0.000 1.023 303 V CA -0.696 61.617 62.300 0.021 0.000 0.857 303 V CB 1.300 33.136 31.823 0.022 0.000 0.985 303 V HN 0.710 nan 8.190 nan 0.000 0.443 304 S N 4.316 120.027 115.700 0.018 0.000 3.614 304 S HA -0.224 4.244 4.470 -0.004 0.000 0.360 304 S C 1.534 176.140 174.600 0.010 0.000 1.023 304 S CA 1.340 59.548 58.200 0.014 0.000 1.114 304 S CB -1.415 61.793 63.200 0.013 0.000 0.907 304 S HN 2.050 nan 8.310 nan 0.000 0.470 305 G N -0.443 108.364 108.800 0.010 0.000 2.507 305 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.240 305 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.240 305 G C 0.648 175.551 174.900 0.005 0.000 1.119 305 G CA 0.491 45.595 45.100 0.007 0.000 0.664 305 G HN 1.676 nan 8.290 nan 0.000 0.516 306 G N -0.374 108.428 108.800 0.004 0.000 2.563 306 G HA2 0.564 4.521 3.960 -0.004 0.000 0.283 306 G HA3 0.564 4.521 3.960 -0.004 0.000 0.283 306 G C -0.015 174.884 174.900 -0.002 0.000 1.309 306 G CA -0.467 44.633 45.100 0.000 0.000 1.022 306 G HN 0.723 nan 8.290 nan 0.000 0.501 307 I N 1.122 121.687 120.570 -0.007 0.000 2.304 307 I HA 0.495 4.662 4.170 -0.004 0.000 0.291 307 I C 0.892 176.999 176.117 -0.017 0.000 1.018 307 I CA 0.027 61.319 61.300 -0.013 0.000 1.260 307 I CB 1.161 39.150 38.000 -0.019 0.000 1.390 307 I HN 0.587 nan 8.210 nan 0.000 0.475 308 G N 5.722 114.511 108.800 -0.019 0.000 3.166 308 G HA2 0.603 4.560 3.960 -0.004 0.000 0.267 308 G HA3 0.603 4.560 3.960 -0.004 0.000 0.267 308 G C -1.346 173.529 174.900 -0.041 0.000 1.256 308 G CA -0.732 44.355 45.100 -0.021 0.000 0.859 308 G HN 0.428 nan 8.290 nan 0.000 0.590 309 M N 1.435 121.017 119.600 -0.031 0.000 2.205 309 M HA 0.517 4.994 4.480 -0.004 0.000 0.344 309 M C 0.319 176.620 176.300 0.003 0.000 1.085 309 M CA -0.525 54.742 55.300 -0.056 0.000 1.001 309 M CB 1.624 34.207 32.600 -0.027 0.000 1.626 309 M HN 0.523 nan 8.290 nan 0.000 0.442 310 S N 6.082 121.772 115.700 -0.018 0.000 2.544 310 S HA 0.155 4.623 4.470 -0.004 0.000 0.290 310 S C -1.531 173.171 174.600 0.170 0.000 1.276 310 S CA -1.095 57.165 58.200 0.100 0.000 1.075 310 S CB 0.524 63.839 63.200 0.191 0.000 0.849 310 S HN 0.621 nan 8.310 nan 0.000 0.494 311 P HA -0.049 nan 4.420 nan 0.000 0.226 311 P C 0.606 178.026 177.300 0.200 0.000 1.153 311 P CA 0.797 63.995 63.100 0.165 0.000 0.777 311 P CB 0.022 31.799 31.700 0.128 0.000 0.794 312 N N -0.429 118.407 118.700 0.226 0.000 2.188 312 N HA -0.173 4.565 4.740 -0.004 0.000 0.184 312 N C 1.743 177.403 175.510 0.250 0.000 1.018 312 N CA 0.909 54.088 53.050 0.215 0.000 0.858 312 N CB -1.379 37.245 38.487 0.229 0.000 0.989 312 N HN 0.244 nan 8.380 nan 0.000 0.426 313 Y N 1.720 122.138 120.300 0.197 0.000 2.242 313 Y HA -0.035 4.513 4.550 -0.004 0.000 0.291 313 Y C 2.003 177.949 175.900 0.076 0.000 1.137 313 Y CA 1.422 59.584 58.100 0.103 0.000 1.181 313 Y CB 0.020 38.370 38.460 -0.184 0.000 0.989 313 Y HN -0.067 nan 8.280 nan 0.000 0.527 314 R N -1.233 119.325 120.500 0.097 0.000 2.092 314 R HA -0.016 4.322 4.340 -0.004 0.000 0.231 314 R C -0.560 175.833 176.300 0.154 0.000 1.119 314 R CA 1.144 57.279 56.100 0.058 0.000 0.970 314 R CB -0.118 30.276 30.300 0.156 0.000 0.864 314 R HN 0.283 nan 8.270 nan 0.000 0.440 315 F N 0.040 119.996 119.950 0.011 0.000 2.639 315 F HA 0.405 4.930 4.527 -0.004 0.000 0.320 315 F C -1.440 174.402 175.800 0.070 0.000 1.128 315 F CA -1.038 56.989 58.000 0.044 0.000 1.037 315 F CB 1.453 40.485 39.000 0.053 0.000 1.288 315 F HN -0.313 nan 8.300 nan 0.000 0.463 316 R N 4.587 124.649 120.500 -0.729 0.000 2.584 316 R HA 0.479 4.816 4.340 -0.004 0.000 0.276 316 R C -1.968 173.897 176.300 -0.725 0.000 1.046 316 R CA -0.569 55.206 56.100 -0.543 0.000 0.906 316 R CB 2.206 32.367 30.300 -0.231 0.000 1.215 316 R HN 0.841 nan 8.270 nan 0.000 0.449 317 Q N 2.341 121.819 119.800 -0.536 0.000 2.397 317 Q HA 0.650 4.987 4.340 -0.004 0.000 0.275 317 Q C -1.655 174.176 176.000 -0.282 0.000 1.090 317 Q CA -0.498 55.036 55.803 -0.449 0.000 0.809 317 Q CB 2.451 31.018 28.738 -0.285 0.000 1.362 317 Q HN 0.605 nan 8.270 nan 0.000 0.431 318 S N 1.784 117.299 115.700 -0.309 0.000 2.714 318 S HA 0.767 5.234 4.470 -0.004 0.000 0.280 318 S C -1.904 172.594 174.600 -0.170 0.000 1.200 318 S CA -0.536 57.558 58.200 -0.176 0.000 0.900 318 S CB 1.262 64.387 63.200 -0.125 0.000 1.235 318 S HN 0.743 nan 8.310 nan 0.000 0.512 319 M N 0.499 120.069 119.600 -0.051 0.000 2.578 319 M HA 0.721 5.198 4.480 -0.004 0.000 0.276 319 M C -2.344 174.059 176.300 0.172 0.000 1.245 319 M CA -0.659 54.657 55.300 0.027 0.000 0.871 319 M CB 1.749 34.350 32.600 0.002 0.000 1.722 319 M HN 0.683 nan 8.290 nan 0.000 0.473 320 W N 3.464 124.778 121.300 0.023 0.000 2.600 320 W HA 0.767 5.424 4.660 -0.005 0.000 0.325 320 W C -2.297 174.251 176.519 0.049 0.000 1.034 320 W CA -0.943 56.449 57.345 0.079 0.000 1.226 320 W CB 1.256 30.840 29.460 0.208 0.000 1.379 320 W HN 0.655 nan 8.180 nan 0.000 0.466 321 I N 7.962 128.267 120.570 -0.443 0.000 2.460 321 I HA 0.557 4.724 4.170 -0.004 0.000 0.277 321 I C 0.589 176.181 176.117 -0.876 0.000 1.057 321 I CA -0.308 60.670 61.300 -0.537 0.000 1.179 321 I CB 0.203 38.054 38.000 -0.248 0.000 1.329 321 I HN 0.593 nan 8.210 nan 0.000 0.478 322 G N 5.752 113.617 108.800 -1.559 0.000 2.975 322 G HA2 0.638 4.596 3.960 -0.004 0.000 0.291 322 G HA3 0.638 4.596 3.960 -0.004 0.000 0.291 322 G C -1.081 173.299 174.900 -0.867 0.000 1.334 322 G CA -0.511 43.828 45.100 -1.269 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 -0.351 0.000 2.336 323 I HA 0.396 4.563 4.170 -0.004 0.000 0.292 323 I C -0.147 175.966 176.117 -0.007 0.000 0.991 323 I CA -0.830 60.374 61.300 -0.161 0.000 1.227 323 I CB 0.978 38.934 38.000 -0.074 0.000 1.366 323 I HN -0.014 nan 8.210 nan 0.000 0.466 324 V N 6.234 126.090 119.914 -0.096 0.000 2.398 324 V HA 0.465 4.583 4.120 -0.004 0.000 0.286 324 V C 0.122 176.127 176.094 -0.149 0.000 1.026 324 V CA -0.392 61.840 62.300 -0.114 0.000 0.868 324 V CB 1.717 33.356 31.823 -0.308 0.000 0.982 324 V HN 0.908 nan 8.190 nan 0.000 0.443 325 S N 4.638 120.232 115.700 -0.177 0.000 2.521 325 S HA 0.695 5.163 4.470 -0.004 0.000 0.295 325 S C -1.119 173.254 174.600 -0.378 0.000 1.098 325 S CA -0.734 57.330 58.200 -0.227 0.000 0.999 325 S CB 1.527 64.632 63.200 -0.159 0.000 1.034 325 S HN 0.606 nan 8.310 nan 0.000 0.483 326 Y N 1.807 121.611 120.300 -0.827 0.000 2.361 326 Y HA 0.686 5.233 4.550 -0.004 0.000 0.332 326 Y C -0.198 175.328 175.900 -0.623 0.000 1.101 326 Y CA -0.247 57.314 58.100 -0.899 0.000 1.137 326 Y CB 1.712 39.179 38.460 -1.655 0.000 1.207 326 Y HN 0.810 nan 8.280 nan 0.000 0.463 327 S N 3.633 118.627 115.700 -1.177 0.000 2.619 327 S HA 0.842 5.309 4.470 -0.004 0.000 0.280 327 S C -0.693 173.399 174.600 -0.847 0.000 1.150 327 S CA 0.099 57.859 58.200 -0.734 0.000 0.978 327 S CB 0.801 63.746 63.200 -0.426 0.000 1.041 327 S HN 1.250 nan 8.310 nan 0.000 0.485 328 G N 1.166 109.722 108.800 -0.406 0.000 2.663 328 G HA2 0.507 4.465 3.960 -0.004 0.000 0.299 328 G HA3 0.507 4.465 3.960 -0.004 0.000 0.299 328 G C -1.023 173.875 174.900 -0.003 0.000 1.372 328 G CA -0.549 44.458 45.100 -0.155 0.000 0.781 328 G HN 0.696 nan 8.290 nan 0.000 0.491 329 S N -0.315 115.414 115.700 0.048 0.000 2.571 329 S HA 0.403 4.871 4.470 -0.004 0.000 0.297 329 S C 1.599 176.242 174.600 0.072 0.000 1.234 329 S CA 1.580 59.808 58.200 0.048 0.000 1.120 329 S CB -0.488 62.743 63.200 0.053 0.000 0.923 329 S HN 2.418 nan 8.310 nan 0.000 0.504 330 G N 3.748 112.577 108.800 0.049 0.000 2.155 330 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.257 330 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.257 330 G C -0.120 174.835 174.900 0.091 0.000 0.983 330 G CA 0.644 45.778 45.100 0.056 0.000 0.676 330 G HN 0.692 nan 8.290 nan 0.000 0.528 331 L N -0.503 120.792 121.223 0.120 0.000 2.370 331 L HA 0.745 5.082 4.340 -0.004 0.000 0.266 331 L C -0.304 176.640 176.870 0.122 0.000 1.002 331 L CA -1.155 53.810 54.840 0.209 0.000 0.818 331 L CB 2.367 44.670 42.059 0.408 0.000 1.325 331 L HN 0.094 nan 8.230 nan 0.000 0.418 332 N N 2.779 121.578 118.700 0.164 0.000 2.839 332 N HA 0.298 5.036 4.740 -0.004 0.000 0.258 332 N C -2.143 173.466 175.510 0.165 0.000 1.150 332 N CA -0.376 52.692 53.050 0.030 0.000 0.957 332 N CB 1.836 40.321 38.487 -0.003 0.000 1.560 332 N HN 0.700 nan 8.380 nan 0.000 0.588 333 W N 2.257 123.645 121.300 0.146 0.000 3.025 333 W HA 0.646 5.303 4.660 -0.005 0.000 0.343 333 W C -1.248 175.356 176.519 0.143 0.000 1.246 333 W CA -0.905 56.519 57.345 0.131 0.000 1.178 333 W CB 1.096 30.694 29.460 0.230 0.000 1.463 333 W HN 0.432 nan 8.180 nan 0.000 0.578 334 R N 0.351 121.179 120.500 0.546 0.000 2.707 334 R HA 0.818 5.155 4.340 -0.004 0.000 0.272 334 R C -2.067 174.440 176.300 0.346 0.000 1.011 334 R CA -0.938 55.356 56.100 0.324 0.000 0.893 334 R CB 2.231 32.594 30.300 0.105 0.000 1.233 334 R HN 0.283 nan 8.270 nan 0.000 0.464 335 V N 1.004 121.021 119.914 0.171 0.000 2.925 335 V HA 0.338 4.455 4.120 -0.004 0.000 0.311 335 V C -0.725 175.303 176.094 -0.111 0.000 1.104 335 V CA -0.952 61.380 62.300 0.053 0.000 0.954 335 V CB 1.983 33.811 31.823 0.008 0.000 1.022 335 V HN 0.838 nan 8.190 nan 0.000 0.427 336 Q N 1.932 121.661 119.800 -0.117 0.000 2.243 336 Q HA 0.718 5.056 4.340 -0.004 0.000 0.252 336 Q C -1.492 174.363 176.000 -0.240 0.000 0.909 336 Q CA -0.132 55.551 55.803 -0.200 0.000 0.922 336 Q CB 1.834 30.482 28.738 -0.150 0.000 1.215 336 Q HN 0.583 nan 8.270 nan 0.000 0.427 337 V N 4.002 123.704 119.914 -0.353 0.000 2.962 337 V HA 0.412 4.530 4.120 -0.004 0.000 0.313 337 V C -0.998 174.923 176.094 -0.289 0.000 1.099 337 V CA -0.886 61.245 62.300 -0.282 0.000 0.971 337 V CB 2.610 34.255 31.823 -0.296 0.000 1.028 337 V HN 0.960 nan 8.190 nan 0.000 0.430 338 N N 2.233 120.859 118.700 -0.122 0.000 2.518 338 N HA 0.522 5.260 4.740 -0.004 0.000 0.254 338 N C -0.949 174.588 175.510 0.046 0.000 0.979 338 N CA -0.217 52.790 53.050 -0.072 0.000 0.930 338 N CB 1.601 40.064 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 0.125 0.000 2.542 339 S HA 0.405 4.873 4.470 -0.004 0.000 0.293 339 S C -0.891 173.810 174.600 0.169 0.000 1.089 339 S CA -1.054 57.272 58.200 0.209 0.000 0.961 339 S CB 2.346 65.749 63.200 0.339 0.000 1.062 339 S HN 0.235 nan 8.310 nan 0.000 0.483 340 D N 1.295 121.763 120.400 0.113 0.000 2.304 340 D HA 0.431 5.069 4.640 -0.004 0.000 0.247 340 D C -0.281 175.931 176.300 -0.147 0.000 1.089 340 D CA 0.013 53.962 54.000 -0.085 0.000 0.910 340 D CB 0.963 41.701 40.800 -0.102 0.000 1.199 340 D HN 0.529 nan 8.370 nan 0.000 0.426 341 I N 1.710 122.047 120.570 -0.389 0.000 2.436 341 I HA 0.313 4.481 4.170 -0.004 0.000 0.289 341 I C -0.800 174.981 176.117 -0.559 0.000 1.010 341 I CA -0.711 60.420 61.300 -0.280 0.000 1.098 341 I CB 1.069 38.967 38.000 -0.169 0.000 1.266 341 I HN 0.082 nan 8.210 nan 0.000 0.434 342 F N 6.524 126.489 119.950 0.025 0.000 2.507 342 F HA 0.522 5.047 4.527 -0.003 0.000 0.328 342 F C -0.079 175.733 175.800 0.019 0.000 1.136 342 F CA -0.517 57.475 58.000 -0.012 0.000 0.930 342 F CB 1.607 40.670 39.000 0.106 0.000 1.166 342 F HN 0.164 nan 8.300 nan 0.000 0.436 343 I N 4.767 125.346 120.570 0.015 0.000 2.328 343 I HA 0.432 4.599 4.170 -0.004 0.000 0.287 343 I C -0.983 175.140 176.117 0.011 0.000 1.012 343 I CA -0.766 60.519 61.300 -0.024 0.000 1.195 343 I CB 1.265 39.191 38.000 -0.124 0.000 1.350 343 I HN 0.222 nan 8.210 nan 0.000 0.464 344 V N 6.116 126.103 119.914 0.122 0.000 2.443 344 V HA 0.366 4.483 4.120 -0.004 0.000 0.293 344 V C -0.082 175.997 176.094 -0.025 0.000 1.021 344 V CA -0.472 61.895 62.300 0.110 0.000 0.848 344 V CB 1.214 33.185 31.823 0.248 0.000 0.998 344 V HN 0.834 nan 8.190 nan 0.000 0.424 345 D N 2.856 123.023 120.400 -0.388 0.000 3.528 345 D HA -0.225 4.413 4.640 -0.004 0.000 0.163 345 D C 0.487 176.461 176.300 -0.543 0.000 1.069 345 D CA 1.457 54.982 54.000 -0.793 0.000 1.082 345 D CB -0.286 40.406 40.800 -0.180 0.000 0.538 345 D HN 0.688 nan 8.370 nan 0.000 0.579 346 D N 0.449 120.685 120.400 -0.272 0.000 2.434 346 D HA 0.127 4.764 4.640 -0.004 0.000 0.232 346 D C -0.309 175.712 176.300 -0.464 0.000 1.166 346 D CA 0.326 54.154 54.000 -0.285 0.000 0.830 346 D CB -0.182 40.462 40.800 -0.260 0.000 0.960 346 D HN 0.202 nan 8.370 nan 0.000 0.497 347 Y N 0.003 120.195 120.300 -0.181 0.000 2.499 347 Y HA 0.463 5.011 4.550 -0.003 0.000 0.347 347 Y C -0.006 175.641 175.900 -0.421 0.000 0.987 347 Y CA -1.046 56.875 58.100 -0.298 0.000 1.044 347 Y CB 2.412 40.713 38.460 -0.265 0.000 1.245 347 Y HN -0.180 nan 8.280 nan 0.000 0.461 348 I N 2.922 123.208 120.570 -0.473 0.000 2.474 348 I HA 0.441 4.608 4.170 -0.004 0.000 0.294 348 I C -1.275 174.479 176.117 -0.604 0.000 1.005 348 I CA -0.591 60.412 61.300 -0.496 0.000 1.113 348 I CB 1.027 38.654 38.000 -0.622 0.000 1.289 348 I HN 0.652 nan 8.210 nan 0.000 0.436 349 H N 7.800 126.843 119.070 -0.046 0.000 2.727 349 H HA 0.384 4.938 4.556 -0.004 0.000 0.330 349 H C -1.125 174.281 175.328 0.130 0.000 0.986 349 H CA -0.536 55.561 56.048 0.081 0.000 1.251 349 H CB 1.901 31.774 29.762 0.185 0.000 1.493 349 H HN 0.397 nan 8.280 nan 0.000 0.515 350 I N 3.141 123.854 120.570 0.238 0.000 2.306 350 I HA 0.067 4.235 4.170 -0.004 0.000 0.288 350 I C 0.207 176.511 176.117 0.311 0.000 1.036 350 I CA -0.080 61.374 61.300 0.256 0.000 1.221 350 I CB 0.375 38.548 38.000 0.287 0.000 1.385 350 I HN 0.519 nan 8.210 nan 0.000 0.472 351 C N 7.506 127.000 119.300 0.324 0.000 2.145 351 C HA 0.365 4.822 4.460 -0.004 0.000 0.374 351 C C 0.691 175.854 174.990 0.288 0.000 1.035 351 C CA -0.960 58.248 59.018 0.317 0.000 1.431 351 C CB -1.719 26.247 27.740 0.377 0.000 1.789 351 C HN 0.540 nan 8.230 nan 0.000 0.483 352 L N 6.288 127.688 121.223 0.295 0.000 2.380 352 L HA 0.316 4.653 4.340 -0.004 0.000 0.273 352 L C -1.535 175.508 176.870 0.288 0.000 1.138 352 L CA -0.915 54.105 54.840 0.301 0.000 0.832 352 L CB 0.716 42.978 42.059 0.337 0.000 1.124 352 L HN 0.341 nan 8.230 nan 0.000 0.454 353 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 1.038 124.008 122.820 0.250 0.000 2.462 354 A HA 0.526 4.844 4.320 -0.004 0.000 0.243 354 A C -0.114 177.649 177.584 0.299 0.000 1.076 354 A CA 0.139 52.308 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 0.568 nan 8.150 nan 0.000 0.493 355 F N -0.669 119.372 119.950 0.151 0.000 2.685 355 F HA 0.652 5.176 4.527 -0.004 0.000 0.315 355 F C -1.066 174.797 175.800 0.105 0.000 1.126 355 F CA -1.340 56.712 58.000 0.086 0.000 0.950 355 F CB 1.298 40.321 39.000 0.039 0.000 1.360 355 F HN 0.396 nan 8.300 nan 0.000 0.469 356 D N 0.758 121.265 120.400 0.178 0.000 2.217 356 D HA 0.548 5.185 4.640 -0.004 0.000 0.243 356 D C -0.190 176.038 176.300 -0.120 0.000 1.054 356 D CA -0.115 53.867 54.000 -0.029 0.000 0.838 356 D CB 2.086 42.813 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 4.591 3.960 -0.004 0.000 0.248 357 G HA3 0.634 4.591 3.960 -0.004 0.000 0.248 357 G C -0.914 173.166 174.900 -1.367 0.000 1.320 357 G CA -0.447 44.057 45.100 -0.993 0.000 0.982 357 G HN 0.336 nan 8.290 nan 0.000 0.575 358 F N -0.410 118.609 119.950 -1.551 0.000 2.809 358 F HA 0.555 5.079 4.527 -0.004 0.000 0.347 358 F C 1.207 176.841 175.800 -0.277 0.000 1.306 358 F CA -0.587 56.917 58.000 -0.827 0.000 1.084 358 F CB 0.229 38.689 39.000 -0.899 0.000 1.761 358 F HN 0.239 nan 8.300 nan 0.000 0.485 359 S N 1.364 117.146 115.700 0.138 0.000 2.568 359 S HA 0.410 4.877 4.470 -0.004 0.000 0.282 359 S C -0.426 174.415 174.600 0.401 0.000 1.338 359 S CA -0.311 57.950 58.200 0.102 0.000 1.045 359 S CB -0.160 62.979 63.200 -0.102 0.000 0.873 359 S HN 0.418 nan 8.310 nan 0.000 0.516 360 I N -1.223 119.579 120.570 0.386 0.000 2.730 360 I HA 0.895 5.062 4.170 -0.004 0.000 0.298 360 I C -0.189 176.115 176.117 0.313 0.000 1.089 360 I CA -1.392 60.021 61.300 0.189 0.000 1.041 360 I CB 1.821 39.802 38.000 -0.031 0.000 1.235 360 I HN 0.599 nan 8.210 nan 0.000 0.423 361 A N 3.411 126.471 122.820 0.399 0.000 2.240 361 A HA 0.377 4.694 4.320 -0.004 0.000 0.292 361 A C 0.400 178.115 177.584 0.219 0.000 1.121 361 A CA -0.120 52.082 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 0.911 nan 8.150 nan 0.000 0.503 362 D N -0.563 119.925 120.400 0.147 0.000 2.144 362 D HA 0.156 4.793 4.640 -0.004 0.000 0.199 362 D C 0.878 177.242 176.300 0.108 0.000 0.984 362 D CA 2.068 56.131 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 4.590 3.960 -0.004 0.000 0.305 363 G HA3 0.632 4.590 3.960 -0.004 0.000 0.305 363 G C -0.507 174.444 174.900 0.085 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 4.577 3.960 -0.004 0.000 0.293 364 G HA3 0.620 4.577 3.960 -0.004 0.000 0.293 364 G C -2.012 172.768 174.900 -0.200 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 -0.190 119.965 120.400 -0.409 0.000 2.481 365 D HA 0.481 5.119 4.640 -0.004 0.000 0.244 365 D C -1.149 174.959 176.300 -0.320 0.000 1.057 365 D CA -0.350 53.476 54.000 -0.289 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 1.475 122.610 121.223 -0.147 0.000 2.298 366 L HA 0.314 4.651 4.340 -0.004 0.000 0.284 366 L C -0.768 176.014 176.870 -0.147 0.000 1.013 366 L CA -0.204 54.562 54.840 -0.124 0.000 0.824 366 L CB 1.389 43.444 42.059 -0.007 0.000 1.221 366 L HN 0.154 nan 8.230 nan 0.000 0.418 367 S N 5.799 121.382 115.700 -0.194 0.000 2.437 367 S HA 0.638 5.106 4.470 -0.004 0.000 0.305 367 S C -0.506 173.965 174.600 -0.216 0.000 1.109 367 S CA -0.569 57.513 58.200 -0.197 0.000 1.099 367 S CB 1.017 64.095 63.200 -0.203 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 -0.328 0.000 2.265 368 L HA 0.442 4.780 4.340 -0.004 0.000 0.289 368 L C 0.074 176.483 176.870 -0.768 0.000 1.033 368 L CA -0.765 53.724 54.840 -0.586 0.000 0.814 368 L CB 0.567 42.013 42.059 -1.021 0.000 1.203 368 L HN 0.516 nan 8.230 nan 0.000 0.423 369 N N 2.697 121.193 118.700 -0.340 0.000 2.469 369 N HA 0.205 4.943 4.740 -0.004 0.000 0.239 369 N C 0.162 175.600 175.510 -0.120 0.000 1.053 369 N CA -0.063 52.872 53.050 -0.192 0.000 0.937 369 N CB 0.266 38.761 38.487 0.012 0.000 1.163 369 N HN 0.383 nan 8.380 nan 0.000 0.509 370 F N 1.784 121.672 119.950 -0.103 0.000 2.797 370 F HA 0.054 4.578 4.527 -0.005 0.000 0.302 370 F C 1.855 177.690 175.800 0.058 0.000 1.130 370 F CA -0.311 57.628 58.000 -0.102 0.000 1.387 370 F CB 0.428 39.322 39.000 -0.177 0.000 1.107 370 F HN 0.330 nan 8.300 nan 0.000 0.577 371 V N -0.366 119.653 119.914 0.176 0.000 2.469 371 V HA -0.194 3.924 4.120 -0.004 0.000 0.251 371 V C 1.004 177.192 176.094 0.157 0.000 1.064 371 V CA 1.837 64.211 62.300 0.122 0.000 1.066 371 V CB -1.125 30.724 31.823 0.042 0.000 0.667 371 V HN 0.442 nan 8.190 nan 0.000 0.461 372 T N -3.647 111.039 114.554 0.220 0.000 2.903 372 T HA 0.656 5.003 4.350 -0.004 0.000 0.299 372 T C 0.466 175.366 174.700 0.333 0.000 1.093 372 T CA 0.125 62.346 62.100 0.202 0.000 1.002 372 T CB 2.109 71.040 68.868 0.105 0.000 1.127 372 T HN 0.660 nan 8.240 nan 0.000 0.488 373 G N 0.857 109.790 108.800 0.222 0.000 2.253 373 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.209 373 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.209 373 G C -0.153 174.932 174.900 0.308 0.000 0.997 373 G CA -0.370 44.816 45.100 0.143 0.000 0.640 373 G HN 0.892 nan 8.290 nan 0.000 0.496 374 L N 1.669 123.128 121.223 0.393 0.000 2.331 374 L HA 0.575 4.912 4.340 -0.004 0.000 0.278 374 L C 0.764 177.715 176.870 0.134 0.000 1.106 374 L CA -0.930 54.080 54.840 0.284 0.000 0.824 374 L CB 1.227 43.412 42.059 0.211 0.000 1.142 374 L HN 0.244 nan 8.230 nan 0.000 0.443 375 L N 7.197 128.475 121.223 0.092 0.000 2.418 375 L HA 0.359 4.697 4.340 -0.004 0.000 0.274 375 L C -2.214 174.669 176.870 0.023 0.000 1.135 375 L CA -1.022 53.843 54.840 0.042 0.000 0.870 375 L CB 0.283 42.354 42.059 0.021 0.000 1.154 375 L HN 0.295 nan 8.230 nan 0.000 0.462 376 P HA 0.118 nan 4.420 nan 0.000 0.269 376 P C -2.226 175.071 177.300 -0.006 0.000 1.217 376 P CA -0.709 62.396 63.100 0.007 0.000 0.783 376 P CB -0.116 31.589 31.700 0.009 0.000 0.898 377 P HA 0.111 nan 4.420 nan 0.000 0.255 377 P C -0.337 176.949 177.300 -0.024 0.000 1.427 377 P CA 0.146 63.236 63.100 -0.017 0.000 0.863 377 P CB 0.117 31.804 31.700 -0.023 0.000 1.444 378 L N 0.429 121.639 121.223 -0.022 0.000 2.371 378 L HA 0.282 4.619 4.340 -0.004 0.000 0.272 378 L C 0.118 176.983 176.870 -0.009 0.000 1.124 378 L CA -0.139 54.681 54.840 -0.033 0.000 0.816 378 L CB 0.429 42.463 42.059 -0.043 0.000 1.129 378 L HN -0.067 nan 8.230 nan 0.000 0.448 379 L N 1.891 123.103 121.223 -0.019 0.000 2.327 379 L HA 0.393 4.730 4.340 -0.004 0.000 0.258 379 L C 1.264 178.146 176.870 0.020 0.000 1.024 379 L CA -0.553 54.294 54.840 0.012 0.000 0.825 379 L CB 2.162 44.227 42.059 0.010 0.000 1.386 379 L HN 0.627 nan 8.230 nan 0.000 0.417 380 T N 0.340 114.941 114.554 0.078 0.000 2.685 380 T HA -0.195 4.153 4.350 -0.004 0.000 0.268 380 T C 1.592 176.396 174.700 0.173 0.000 1.034 380 T CA 1.898 64.086 62.100 0.147 0.000 1.149 380 T CB -0.343 68.632 68.868 0.179 0.000 0.860 380 T HN 0.913 nan 8.240 nan 0.000 0.449 381 G N 1.438 110.305 108.800 0.112 0.000 2.462 381 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.220 381 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.220 381 G C 1.218 176.060 174.900 -0.097 0.000 1.121 381 G CA 0.770 45.900 45.100 0.051 0.000 0.758 381 G HN 0.430 nan 8.290 nan 0.000 0.559 382 D N 0.250 120.588 120.400 -0.102 0.000 2.350 382 D HA -0.077 4.561 4.640 -0.004 0.000 0.216 382 D C 2.566 178.706 176.300 -0.267 0.000 0.968 382 D CA 1.483 55.380 54.000 -0.170 0.000 0.894 382 D CB -0.034 40.680 40.800 -0.143 0.000 0.909 382 D HN 0.526 nan 8.370 nan 0.000 0.520 383 T N -2.347 112.038 114.554 -0.281 0.000 3.086 383 T HA 0.035 4.382 4.350 -0.004 0.000 0.250 383 T C 0.737 175.094 174.700 -0.572 0.000 1.074 383 T CA -0.379 61.503 62.100 -0.364 0.000 0.988 383 T CB 0.390 68.983 68.868 -0.458 0.000 0.988 383 T HN -0.002 nan 8.240 nan 0.000 0.530 384 E N 2.916 122.570 120.200 -0.911 0.000 2.415 384 E HA 0.180 4.527 4.350 -0.004 0.000 0.263 384 E C -2.518 173.517 176.600 -0.942 0.000 0.995 384 E CA -2.025 53.429 56.400 -1.578 0.000 0.915 384 E CB 0.608 29.549 29.700 -1.266 0.000 0.951 384 E HN 0.220 nan 8.360 nan 0.000 0.449 385 P HA 0.064 nan 4.420 nan 0.000 0.276 385 P C -0.412 176.260 177.300 -1.046 0.000 1.252 385 P CA -0.065 62.471 63.100 -0.939 0.000 0.802 385 P CB 0.960 31.668 31.700 -1.654 0.000 1.035 386 A N 1.503 123.795 122.820 -0.879 0.000 2.019 386 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 386 A C 1.339 178.500 177.584 -0.705 0.000 1.164 386 A CA 1.495 53.114 52.037 -0.697 0.000 0.644 386 A CB -1.505 17.296 19.000 -0.332 0.000 0.805 386 A HN 0.670 nan 8.150 nan 0.000 0.449 387 F N -2.214 117.505 119.950 -0.386 0.000 2.692 387 F HA 0.276 4.801 4.527 -0.005 0.000 0.303 387 F C 1.004 176.732 175.800 -0.121 0.000 1.114 387 F CA -0.452 57.431 58.000 -0.195 0.000 1.361 387 F CB -1.052 37.884 39.000 -0.106 0.000 1.063 387 F HN 0.316 nan 8.300 nan 0.000 0.550 388 H N 1.230 120.160 119.070 -0.233 0.000 1.452 388 H HA -0.315 4.239 4.556 -0.004 0.000 0.090 388 H C 0.519 175.890 175.328 0.072 0.000 0.670 388 H CA 1.925 57.882 56.048 -0.153 0.000 1.901 388 H CB -1.583 28.141 29.762 -0.063 0.000 2.257 388 H HN 0.502 nan 8.280 nan 0.000 0.961 389 N N 3.211 122.115 118.700 0.340 0.000 2.401 389 N HA 0.128 4.866 4.740 -0.004 0.000 0.264 389 N C -1.119 174.544 175.510 0.255 0.000 1.238 389 N CA -0.095 53.151 53.050 0.326 0.000 0.889 389 N CB 0.296 38.956 38.487 0.287 0.000 1.196 389 N HN 0.185 nan 8.380 nan 0.000 0.511 390 D N 0.244 120.823 120.400 0.299 0.000 2.302 390 D HA 0.152 4.789 4.640 -0.004 0.000 0.248 390 D C -0.032 176.357 176.300 0.148 0.000 1.094 390 D CA -0.320 53.796 54.000 0.193 0.000 0.897 390 D CB 2.122 43.026 40.800 0.174 0.000 1.200 390 D HN -0.106 nan 8.370 nan 0.000 0.429 391 V N 2.894 122.857 119.914 0.081 0.000 2.455 391 V HA 0.296 4.414 4.120 -0.004 0.000 0.273 391 V C 0.715 176.801 176.094 -0.013 0.000 1.045 391 V CA -0.242 62.097 62.300 0.064 0.000 0.976 391 V CB 0.718 32.581 31.823 0.067 0.000 0.993 391 V HN 0.394 nan 8.190 nan 0.000 0.475 392 V N 2.632 122.516 119.914 -0.049 0.000 3.119 392 V HA 0.742 4.859 4.120 -0.004 0.000 0.311 392 V C -0.082 175.981 176.094 -0.051 0.000 1.259 392 V CA -0.656 61.552 62.300 -0.155 0.000 1.067 392 V CB 2.347 33.876 31.823 -0.490 0.000 1.123 392 V HN 0.605 nan 8.190 nan 0.000 0.463 393 T N 1.095 115.549 114.554 -0.165 0.000 3.630 393 T HA 0.348 4.695 4.350 -0.004 0.000 0.238 393 T C -0.913 173.676 174.700 -0.185 0.000 1.195 393 T CA 0.127 61.981 62.100 -0.410 0.000 1.433 393 T CB -0.716 67.745 68.868 -0.679 0.000 0.940 393 T HN 0.669 nan 8.240 nan 0.000 0.641 394 Y N 1.318 121.582 120.300 -0.059 0.000 2.301 394 Y HA 0.455 5.003 4.550 -0.004 0.000 0.325 394 Y C 1.199 177.207 175.900 0.179 0.000 1.203 394 Y CA 0.402 58.521 58.100 0.031 0.000 1.255 394 Y CB 0.749 39.232 38.460 0.038 0.000 1.232 394 Y HN 0.617 nan 8.280 nan 0.000 0.501 395 G N 3.783 112.200 108.800 -0.638 0.000 2.356 395 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.296 395 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.296 395 G C 0.110 175.042 174.900 0.053 0.000 1.022 395 G CA 0.193 45.134 45.100 -0.266 0.000 0.961 395 G HN 1.102 nan 8.290 nan 0.000 0.510 396 A N -0.327 122.522 122.820 0.047 0.000 2.498 396 A HA 0.602 4.919 4.320 -0.004 0.000 0.239 396 A C 0.602 178.269 177.584 0.137 0.000 1.068 396 A CA 1.136 53.286 52.037 0.189 0.000 0.766 396 A CB 0.294 19.342 19.000 0.080 0.000 1.003 396 A HN 1.626 nan 8.150 nan 0.000 0.497 397 Q N 0.243 120.158 119.800 0.192 0.000 2.534 397 Q HA 0.619 4.956 4.340 -0.004 0.000 0.290 397 Q C -1.177 174.909 176.000 0.144 0.000 0.991 397 Q CA -0.871 55.014 55.803 0.137 0.000 0.783 397 Q CB 1.189 30.005 28.738 0.130 0.000 1.470 397 Q HN 0.405 nan 8.270 nan 0.000 0.406 398 T N 1.183 115.798 114.554 0.103 0.000 2.799 398 T HA 0.562 4.909 4.350 -0.004 0.000 0.286 398 T C -0.820 173.924 174.700 0.074 0.000 0.973 398 T CA -0.385 61.767 62.100 0.085 0.000 1.035 398 T CB 1.078 69.982 68.868 0.060 0.000 0.932 398 T HN 0.372 nan 8.240 nan 0.000 0.469 399 V N 2.310 122.262 119.914 0.063 0.000 2.709 399 V HA 0.746 4.864 4.120 -0.004 0.000 0.308 399 V C -0.188 175.904 176.094 -0.002 0.000 1.062 399 V CA -1.161 61.168 62.300 0.049 0.000 0.901 399 V CB 1.931 33.805 31.823 0.084 0.000 1.003 399 V HN 1.024 nan 8.190 nan 0.000 0.425 400 A N 6.065 128.886 122.820 0.001 0.000 2.249 400 A HA 0.829 5.146 4.320 -0.004 0.000 0.314 400 A C -0.576 176.998 177.584 -0.017 0.000 1.290 400 A CA -0.306 51.734 52.037 0.006 0.000 0.893 400 A CB 0.060 19.087 19.000 0.045 0.000 1.165 400 A HN 0.749 nan 8.150 nan 0.000 0.530 401 I N 2.276 122.745 120.570 -0.170 0.000 2.412 401 I HA 0.442 4.609 4.170 -0.004 0.000 0.296 401 I C 0.921 176.764 176.117 -0.456 0.000 0.987 401 I CA -0.580 60.481 61.300 -0.399 0.000 1.180 401 I CB 2.130 39.672 38.000 -0.763 0.000 1.340 401 I HN 0.673 nan 8.210 nan 0.000 0.455 402 G N 7.141 115.579 108.800 -0.602 0.000 2.327 402 G HA2 0.570 4.527 3.960 -0.004 0.000 0.302 402 G HA3 0.570 4.527 3.960 -0.004 0.000 0.302 402 G C -0.545 173.951 174.900 -0.673 0.000 1.113 402 G CA -0.424 44.054 45.100 -1.037 0.000 0.921 402 G HN 0.418 nan 8.290 nan 0.000 0.425 403 L N 2.602 123.451 121.223 -0.622 0.000 2.309 403 L HA 0.683 5.021 4.340 -0.004 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 0.306 115.911 115.700 -0.157 0.000 2.638 404 S HA 0.522 4.990 4.470 -0.004 0.000 0.274 404 S C -0.364 174.236 174.600 -0.000 0.000 1.157 404 S CA -0.695 57.453 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 -0.179 115.516 115.700 -0.008 0.000 2.843 405 S HA 0.614 5.081 4.470 -0.004 0.000 0.249 405 S C 1.055 175.649 174.600 -0.010 0.000 1.047 405 S CA -0.073 58.129 58.200 0.003 0.000 1.042 405 S CB 0.241 63.447 63.200 0.009 0.000 0.936 405 S HN 1.789 nan 8.310 nan 0.000 0.531 406 G N 1.066 109.853 108.800 -0.023 0.000 2.339 406 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.209 406 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.209 406 G C 0.495 175.381 174.900 -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 0.580 109.365 108.800 -0.024 0.000 2.508 407 G HA2 0.687 4.645 3.960 -0.004 0.000 0.278 407 G HA3 0.687 4.645 3.960 -0.004 0.000 0.278 407 G C 0.756 175.638 174.900 -0.031 0.000 1.389 407 G CA 0.522 45.609 45.100 -0.022 0.000 1.050 407 G HN 1.577 nan 8.290 nan 0.000 0.522 408 A N 0.203 123.010 122.820 -0.022 0.000 2.540 408 A HA 0.481 4.798 4.320 -0.004 0.000 0.239 408 A C -1.902 175.651 177.584 -0.051 0.000 1.061 408 A CA -0.410 51.616 52.037 -0.017 0.000 0.758 408 A CB -0.437 18.565 19.000 0.003 0.000 0.991 408 A HN 0.419 nan 8.150 nan 0.000 0.502 409 P HA 0.242 nan 4.420 nan 0.000 0.274 409 P C -0.700 176.455 177.300 -0.242 0.000 1.237 409 P CA -0.206 62.750 63.100 -0.240 0.000 0.793 409 P CB 0.527 31.985 31.700 -0.404 0.000 0.977 410 Q N 1.481 121.073 119.800 -0.348 0.000 2.341 410 Q HA 0.277 4.614 4.340 -0.004 0.000 0.268 410 Q C -1.043 174.723 176.000 -0.390 0.000 1.013 410 Q CA -0.451 55.217 55.803 -0.225 0.000 0.798 410 Q CB 1.156 29.797 28.738 -0.162 0.000 1.253 410 Q HN 0.464 nan 8.270 nan 0.000 0.457 411 Y N 2.424 122.655 120.300 -0.115 0.000 2.404 411 Y HA 0.220 4.768 4.550 -0.003 0.000 0.344 411 Y C 0.503 176.326 175.900 -0.128 0.000 0.995 411 Y CA -0.180 57.839 58.100 -0.134 0.000 1.201 411 Y CB 0.656 39.050 38.460 -0.109 0.000 1.151 411 Y HN 0.320 nan 8.280 nan 0.000 0.517 412 M N 2.136 121.672 119.600 -0.107 0.000 2.300 412 M HA 0.286 4.763 4.480 -0.004 0.000 0.348 412 M C -0.169 176.088 176.300 -0.070 0.000 1.151 412 M CA -0.594 54.647 55.300 -0.097 0.000 1.046 412 M CB 1.537 34.038 32.600 -0.165 0.000 1.647 412 M HN 0.413 nan 8.290 nan 0.000 0.451 413 S N 3.523 119.204 115.700 -0.033 0.000 2.430 413 S HA 0.393 4.861 4.470 -0.004 0.000 0.289 413 S C 0.017 174.605 174.600 -0.019 0.000 1.143 413 S CA -0.622 57.568 58.200 -0.017 0.000 1.067 413 S CB 0.618 63.821 63.200 0.005 0.000 0.964 413 S HN 0.394 nan 8.310 nan 0.000 0.485 414 K N 2.260 122.643 120.400 -0.028 0.000 2.267 414 K HA 0.374 4.691 4.320 -0.004 0.000 0.246 414 K C -0.560 176.067 176.600 0.046 0.000 0.954 414 K CA -1.002 55.280 56.287 -0.008 0.000 0.824 414 K CB 1.044 33.508 32.500 -0.060 0.000 1.167 414 K HN 0.325 nan 8.250 nan 0.000 0.431 415 N N 2.124 120.876 118.700 0.087 0.000 2.434 415 N HA 0.325 5.062 4.740 -0.004 0.000 0.272 415 N C -1.545 174.040 175.510 0.125 0.000 1.040 415 N CA -0.354 52.800 53.050 0.172 0.000 0.956 415 N CB 0.566 39.225 38.487 0.288 0.000 1.108 415 N HN 0.502 nan 8.380 nan 0.000 0.481 416 L N 3.869 125.202 121.223 0.184 0.000 2.401 416 L HA 0.859 5.196 4.340 -0.004 0.000 0.266 416 L C -1.783 175.260 176.870 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 2.964 124.344 121.300 0.133 0.000 3.066 417 W HA 0.631 5.288 4.660 -0.005 0.000 0.330 417 W C -2.143 174.465 176.519 0.149 0.000 1.253 417 W CA -1.212 56.210 57.345 0.127 0.000 1.187 417 W CB 0.346 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 4.149 4.120 -0.004 0.000 0.271 418 V C 0.785 177.153 176.094 0.457 0.000 1.040 418 V CA 0.594 63.122 62.300 0.380 0.000 1.002 418 V CB 0.871 32.937 31.823 0.405 0.000 1.000 418 V HN 0.892 nan 8.190 nan 0.000 0.477 419 E N 3.754 124.137 120.200 0.305 0.000 2.132 419 E HA 0.127 4.474 4.350 -0.004 0.000 0.193 419 E C 0.694 177.421 176.600 0.212 0.000 0.951 419 E CA 0.238 56.825 56.400 0.313 0.000 0.843 419 E CB 0.575 30.399 29.700 0.208 0.000 0.807 419 E HN 0.766 nan 8.360 nan 0.000 0.467 420 Q N -0.896 119.012 119.800 0.180 0.000 2.594 420 Q HA 0.213 4.550 4.340 -0.004 0.000 0.278 420 Q C -2.243 173.881 176.000 0.205 0.000 0.961 420 Q CA -0.740 55.186 55.803 0.205 0.000 0.844 420 Q CB 1.221 30.043 28.738 0.139 0.000 1.475 420 Q HN 0.198 nan 8.270 nan 0.000 0.389 421 W N 3.119 124.438 121.300 0.030 0.000 2.532 421 W HA 0.571 5.228 4.660 -0.004 0.000 0.321 421 W C -1.314 175.209 176.519 0.006 0.000 1.037 421 W CA -0.233 57.100 57.345 -0.020 0.000 1.220 421 W CB 1.674 31.075 29.460 -0.099 0.000 1.361 421 W HN 0.647 nan 8.180 nan 0.000 0.468 422 Q N 4.828 124.369 119.800 -0.432 0.000 2.268 422 Q HA 0.200 4.538 4.340 -0.004 0.000 0.266 422 Q C -0.503 175.086 176.000 -0.685 0.000 1.006 422 Q CA -0.333 55.250 55.803 -0.366 0.000 0.824 422 Q CB 1.393 30.046 28.738 -0.142 0.000 1.306 422 Q HN 0.579 nan 8.270 nan 0.000 0.424 423 D N 3.515 123.546 120.400 -0.616 0.000 2.737 423 D HA -0.235 4.403 4.640 -0.004 0.000 0.233 423 D C 0.531 176.472 176.300 -0.598 0.000 1.155 423 D CA 1.876 55.602 54.000 -0.457 0.000 0.667 423 D CB -1.014 39.649 40.800 -0.228 0.000 1.060 423 D HN 1.135 nan 8.370 nan 0.000 0.427 424 G N -2.078 105.988 108.800 -1.225 0.000 2.157 424 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.248 424 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.248 424 G C 0.248 174.856 174.900 -0.487 0.000 0.979 424 G CA 0.221 44.967 45.100 -0.590 0.000 0.650 424 G HN 0.599 nan 8.290 nan 0.000 0.529 425 V N 1.075 120.536 119.914 -0.754 0.000 2.378 425 V HA 0.666 4.783 4.120 -0.004 0.000 0.288 425 V C 0.083 175.900 176.094 -0.462 0.000 1.016 425 V CA -0.912 61.102 62.300 -0.477 0.000 0.840 425 V CB 1.679 33.296 31.823 -0.342 0.000 0.994 425 V HN 0.397 nan 8.190 nan 0.000 0.431 426 L N 5.857 126.931 121.223 -0.249 0.000 2.260 426 L HA 0.520 4.857 4.340 -0.004 0.000 0.289 426 L C 0.192 177.012 176.870 -0.083 0.000 1.057 426 L CA 0.179 55.009 54.840 -0.017 0.000 0.811 426 L CB 0.705 42.927 42.059 0.272 0.000 1.184 426 L HN 0.651 nan 8.230 nan 0.000 0.429 427 R N 5.429 125.902 120.500 -0.044 0.000 2.255 427 R HA 0.582 4.920 4.340 -0.004 0.000 0.326 427 R C -1.426 174.864 176.300 -0.017 0.000 0.986 427 R CA -0.552 55.512 56.100 -0.060 0.000 0.847 427 R CB 0.627 30.889 30.300 -0.065 0.000 1.111 427 R HN 0.709 nan 8.270 nan 0.000 0.452 428 L N 4.033 125.229 121.223 -0.044 0.000 2.322 428 L HA 0.525 4.862 4.340 -0.004 0.000 0.281 428 L C -0.034 176.733 176.870 -0.172 0.000 1.014 428 L CA -1.102 53.711 54.840 -0.047 0.000 0.815 428 L CB 1.677 43.755 42.059 0.033 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 -0.424 0.000 2.297 429 R HA 0.585 4.923 4.340 -0.004 0.000 0.308 429 R C -1.369 174.574 176.300 -0.596 0.000 1.029 429 R CA -0.294 55.422 56.100 -0.639 0.000 0.929 429 R CB 1.195 30.784 30.300 -1.184 0.000 1.046 429 R HN 0.393 nan 8.270 nan 0.000 0.461 430 V N 5.489 125.235 119.914 -0.281 0.000 2.443 430 V HA 0.494 4.611 4.120 -0.004 0.000 0.293 430 V C -0.653 175.406 176.094 -0.058 0.000 1.021 430 V CA -0.601 61.650 62.300 -0.081 0.000 0.848 430 V CB 1.128 33.092 31.823 0.235 0.000 0.998 430 V HN 0.987 nan 8.190 nan 0.000 0.424 431 E N 3.398 123.555 120.200 -0.072 0.000 2.429 431 E HA 0.794 5.141 4.350 -0.004 0.000 0.280 431 E C -0.072 176.562 176.600 0.057 0.000 1.068 431 E CA -0.375 56.031 56.400 0.010 0.000 0.837 431 E CB 1.916 31.619 29.700 0.006 0.000 1.357 431 E HN 1.305 nan 8.360 nan 0.000 0.455 432 G N -0.563 108.278 108.800 0.069 0.000 2.548 432 G HA2 0.225 4.182 3.960 -0.004 0.000 0.208 432 G HA3 0.225 4.182 3.960 -0.004 0.000 0.208 432 G C 0.840 175.764 174.900 0.039 0.000 1.308 432 G CA 0.686 45.828 45.100 0.070 0.000 0.924 432 G HN 1.919 nan 8.290 nan 0.000 0.540 433 G N -0.833 107.987 108.800 0.033 0.000 2.216 433 G HA2 0.367 4.324 3.960 -0.004 0.000 0.269 433 G HA3 0.367 4.324 3.960 -0.004 0.000 0.269 433 G C 1.941 176.841 174.900 0.001 0.000 0.981 433 G CA 1.264 46.370 45.100 0.010 0.000 0.658 433 G HN 3.229 nan 8.290 nan 0.000 0.539 434 G N -1.902 106.906 108.800 0.013 0.000 2.855 434 G HA2 0.407 4.364 3.960 -0.004 0.000 0.352 434 G HA3 0.407 4.364 3.960 -0.004 0.000 0.352 434 G C -0.003 174.898 174.900 0.001 0.000 1.415 434 G CA 0.689 45.796 45.100 0.012 0.000 0.871 434 G HN 2.494 nan 8.290 nan 0.000 0.543 435 S N -1.417 114.290 115.700 0.012 0.000 2.556 435 S HA 0.799 5.266 4.470 -0.004 0.000 0.271 435 S C -0.348 174.269 174.600 0.028 0.000 1.135 435 S CA -0.164 58.045 58.200 0.015 0.000 0.858 435 S CB 2.105 65.347 63.200 0.069 0.000 1.114 435 S HN 2.160 nan 8.310 nan 0.000 0.468 436 I N -1.177 119.411 120.570 0.030 0.000 2.797 436 I HA 0.704 4.872 4.170 -0.004 0.000 0.307 436 I C -0.387 175.829 176.117 0.165 0.000 1.033 436 I CA -0.801 60.529 61.300 0.051 0.000 1.071 436 I CB 1.873 39.868 38.000 -0.008 0.000 1.255 436 I HN 0.531 nan 8.210 nan 0.000 0.445 437 T N 4.634 119.254 114.554 0.109 0.000 2.888 437 T HA 0.277 4.625 4.350 -0.004 0.000 0.301 437 T C -0.302 174.490 174.700 0.154 0.000 1.001 437 T CA 0.334 62.493 62.100 0.100 0.000 1.147 437 T CB -0.459 68.432 68.868 0.038 0.000 0.931 437 T HN 0.857 nan 8.240 nan 0.000 0.541 438 H N -0.403 118.655 119.070 -0.020 0.000 2.967 438 H HA 0.447 5.001 4.556 -0.004 0.000 0.318 438 H C -0.194 175.127 175.328 -0.012 0.000 1.375 438 H CA -0.723 55.304 56.048 -0.036 0.000 1.132 438 H CB 0.636 30.355 29.762 -0.073 0.000 1.848 438 H HN 0.496 nan 8.280 nan 0.000 0.524 439 S N 0.098 115.776 115.700 -0.037 0.000 2.628 439 S HA 0.261 4.728 4.470 -0.004 0.000 0.246 439 S C 0.067 174.684 174.600 0.029 0.000 1.062 439 S CA -0.403 57.766 58.200 -0.051 0.000 1.028 439 S CB 0.475 63.674 63.200 -0.002 0.000 0.985 439 S HN 0.601 nan 8.310 nan 0.000 0.551 440 N N 1.466 120.198 118.700 0.053 0.000 2.405 440 N HA 0.605 5.342 4.740 -0.004 0.000 0.285 440 N C -1.595 173.886 175.510 -0.048 0.000 1.262 440 N CA -0.282 52.724 53.050 -0.075 0.000 0.773 440 N CB 2.365 40.769 38.487 -0.138 0.000 1.490 440 N HN 0.377 nan 8.380 nan 0.000 0.486 441 S N 0.079 115.673 115.700 -0.177 0.000 2.540 441 S HA 0.457 4.924 4.470 -0.004 0.000 0.275 441 S C -1.189 173.287 174.600 -0.206 0.000 1.123 441 S CA -0.977 57.088 58.200 -0.225 0.000 0.907 441 S CB 2.355 65.454 63.200 -0.170 0.000 1.081 441 S HN 0.271 nan 8.310 nan 0.000 0.476 442 K N 2.171 122.390 120.400 -0.302 0.000 2.347 442 K HA 0.246 4.564 4.320 -0.004 0.000 0.262 442 K C -1.549 174.900 176.600 -0.252 0.000 1.052 442 K CA -0.045 56.126 56.287 -0.193 0.000 0.946 442 K CB 0.726 33.137 32.500 -0.149 0.000 1.220 442 K HN 0.703 nan 8.250 nan 0.000 0.450 443 W N 4.998 126.031 121.300 -0.444 0.000 2.315 443 W HA 0.248 4.905 4.660 -0.004 0.000 0.316 443 W C -1.689 174.652 176.519 -0.296 0.000 1.211 443 W CA -1.651 55.397 57.345 -0.495 0.000 1.201 443 W CB 0.368 29.137 29.460 -1.151 0.000 1.184 443 W HN 0.382 nan 8.180 nan 0.000 0.544 444 P HA 0.325 nan 4.420 nan 0.000 0.278 444 P C -0.662 176.738 177.300 0.167 0.000 1.258 444 P CA -0.436 62.722 63.100 0.096 0.000 0.811 444 P CB 0.891 32.639 31.700 0.080 0.000 1.063 445 A N 2.271 125.188 122.820 0.161 0.000 2.498 445 A HA 0.433 4.751 4.320 -0.004 0.000 0.239 445 A C 0.307 178.016 177.584 0.209 0.000 1.068 445 A CA 0.289 52.448 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 1.374 121.127 119.600 0.255 0.000 2.446 446 M HA 0.340 4.817 4.480 -0.004 0.000 0.294 446 M C -0.828 175.624 176.300 0.254 0.000 1.158 446 M CA -0.181 55.268 55.300 0.248 0.000 0.899 446 M CB 2.801 35.578 32.600 0.294 0.000 1.687 446 M HN 0.561 nan 8.290 nan 0.000 0.455 447 T N 2.201 116.894 114.554 0.232 0.000 2.770 447 T HA 0.547 4.894 4.350 -0.004 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 0.252 0.000 0.957 447 T CB 1.171 70.168 68.868 0.215 0.000 0.930 447 T HN 0.383 nan 8.240 nan 0.000 0.443 448 V N 3.905 124.005 119.914 0.310 0.000 2.347 448 V HA 0.529 4.646 4.120 -0.004 0.000 0.280 448 V C -0.008 176.293 176.094 0.345 0.000 1.021 448 V CA -0.500 62.011 62.300 0.351 0.000 0.847 448 V CB 1.420 33.471 31.823 0.379 0.000 0.990 448 V HN 0.956 nan 8.190 nan 0.000 0.444 449 S N 4.581 120.503 115.700 0.370 0.000 2.542 449 S HA 0.934 5.401 4.470 -0.004 0.000 0.293 449 S C -1.177 173.717 174.600 0.490 0.000 1.089 449 S CA -0.668 57.661 58.200 0.216 0.000 0.961 449 S CB 1.820 65.134 63.200 0.190 0.000 1.062 449 S HN 0.790 nan 8.310 nan 0.000 0.483 450 Y N -1.090 119.325 120.300 0.192 0.000 2.662 450 Y HA 0.585 5.132 4.550 -0.004 0.000 0.334 450 Y C -3.400 172.441 175.900 -0.098 0.000 1.185 450 Y CA -2.441 55.704 58.100 0.074 0.000 1.074 450 Y CB 0.293 38.712 38.460 -0.068 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 -0.751 176.353 177.300 -0.328 0.000 1.209 451 P CA 0.059 62.967 63.100 -0.320 0.000 0.763 451 P CB 1.282 32.818 31.700 -0.273 0.000 0.816 452 R N 2.553 122.847 120.500 -0.342 0.000 2.410 452 R HA 0.284 4.622 4.340 -0.004 0.000 0.288 452 R C 0.254 176.408 176.300 -0.242 0.000 1.051 452 R CA -0.473 55.435 56.100 -0.320 0.000 1.021 452 R CB 0.568 30.694 30.300 -0.289 0.000 1.032 452 R HN 0.409 nan 8.270 nan 0.000 0.481 453 S N 3.757 119.245 115.700 -0.355 0.000 2.549 453 S HA 0.238 4.705 4.470 -0.004 0.000 0.279 453 S C -0.589 173.918 174.600 -0.155 0.000 1.321 453 S CA -0.554 57.414 58.200 -0.386 0.000 1.054 453 S CB 0.072 62.962 63.200 -0.517 0.000 0.899 453 S HN 0.404 nan 8.310 nan 0.000 0.497 454 F N 1.645 121.523 119.950 -0.120 0.000 2.598 454 F HA 0.792 5.317 4.527 -0.004 0.000 0.327 454 F C 0.413 176.209 175.800 -0.007 0.000 1.057 454 F CA -0.876 57.102 58.000 -0.036 0.000 0.957 454 F CB 0.054 39.055 39.000 0.001 0.000 1.278 454 F HN 0.595 nan 8.300 nan 0.000 0.484 455 T N 0.000 114.708 114.554 0.256 0.000 3.816 455 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 455 T CA 0.000 62.192 62.100 0.154 0.000 1.349 455 T CB 0.000 69.029 68.868 0.269 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658