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 2xiv_1_A DATA FIRST_RESID 265 DATA SEQUENCE GLWDPTLPXI PSANIPGDPI AVVNQVLGIS ATSAQVTANX GRKFLEQLGI DATA SEQUENCE LQPTDTGITN APAGSAQGRI PRVYGRQASE YVIRRGXSQI GVPYSWGGGN DATA SEQUENCE AAGPSKGIDS GAGTVGFDCS GLVLYSFAGV GIKLPHYSGS QYNLGRKIPS DATA SEQUENCE SQXRRGDVIF YGPNGSQHVT IYLGNGQXLE APDVGLKVRV APVRTAGXTP DATA SEQUENCE YVVRYIEY 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 265 G HA2 0.000 nan 3.960 nan 0.000 0.244 265 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 265 G C 0.000 174.911 174.900 0.019 0.000 0.946 265 G CA 0.000 45.136 45.100 0.060 0.000 0.502 266 L N 0.029 121.239 121.223 -0.021 0.000 2.217 266 L HA 0.450 4.789 4.340 -0.001 0.000 0.211 266 L C 0.404 177.049 176.870 -0.374 0.000 1.107 266 L CA 0.868 55.540 54.840 -0.279 0.000 0.783 266 L CB -0.209 41.566 42.059 -0.473 0.000 0.919 266 L HN 0.316 nan 8.230 nan 0.000 0.442 267 W N -1.660 119.677 121.300 0.061 0.000 2.799 267 W HA 0.335 4.995 4.660 -0.001 0.000 0.349 267 W C -0.225 176.339 176.519 0.074 0.000 1.100 267 W CA -1.059 56.332 57.345 0.077 0.000 1.174 267 W CB 0.393 29.886 29.460 0.055 0.000 1.427 267 W HN -0.298 nan 8.180 nan 0.000 0.547 268 D N 3.033 123.629 120.400 0.327 0.000 2.346 268 D HA 0.094 4.733 4.640 -0.001 0.000 0.260 268 D C -1.169 175.190 176.300 0.098 0.000 1.252 268 D CA -1.898 52.186 54.000 0.139 0.000 0.895 268 D CB 1.275 42.033 40.800 -0.070 0.000 1.097 268 D HN 0.034 nan 8.370 nan 0.000 0.489 269 P HA -0.040 nan 4.420 nan 0.000 0.245 269 P C 0.934 178.220 177.300 -0.023 0.000 1.212 269 P CA 0.504 63.624 63.100 0.034 0.000 0.774 269 P CB -0.036 31.690 31.700 0.042 0.000 0.999 270 T N -3.186 111.338 114.554 -0.049 0.000 3.088 270 T HA 0.150 4.499 4.350 -0.001 0.000 0.259 270 T C 0.760 175.390 174.700 -0.118 0.000 1.122 270 T CA 0.232 62.283 62.100 -0.081 0.000 1.095 270 T CB -0.355 68.458 68.868 -0.091 0.000 0.930 270 T HN -0.015 nan 8.240 nan 0.000 0.508 271 L N 0.460 121.608 121.223 -0.126 0.000 2.301 271 L HA 0.588 4.927 4.340 -0.001 0.000 0.264 271 L C -2.282 174.525 176.870 -0.105 0.000 1.016 271 L CA -3.049 51.702 54.840 -0.149 0.000 0.821 271 L CB 1.478 43.400 42.059 -0.229 0.000 1.346 271 L HN -0.166 nan 8.230 nan 0.000 0.429 275 P HA 0.135 nan 4.420 nan 0.000 0.265 275 P C -0.102 177.513 177.300 0.526 0.000 1.193 275 P CA 0.106 63.516 63.100 0.517 0.000 0.765 275 P CB 0.659 32.631 31.700 0.453 0.000 0.823 276 S N 2.364 118.348 115.700 0.472 0.000 2.587 276 S HA 0.348 4.817 4.470 -0.001 0.000 0.260 276 S C 0.368 175.008 174.600 0.066 0.000 1.353 276 S CA -0.557 57.767 58.200 0.207 0.000 0.995 276 S CB 0.062 63.370 63.200 0.180 0.000 0.912 276 S HN 0.587 nan 8.310 nan 0.000 0.568 277 A N 1.430 123.899 122.820 -0.585 0.000 2.531 277 A HA 0.297 4.617 4.320 -0.001 0.000 0.236 277 A C 0.422 177.941 177.584 -0.109 0.000 1.062 277 A CA -0.207 51.553 52.037 -0.461 0.000 0.760 277 A CB -0.570 17.832 19.000 -0.996 0.000 0.995 277 A HN 0.830 nan 8.150 nan 0.000 0.501 278 N N 1.974 120.589 118.700 -0.141 0.000 2.569 278 N HA 0.412 5.152 4.740 -0.001 0.000 0.254 278 N C -1.416 173.999 175.510 -0.157 0.000 1.004 278 N CA -0.282 52.648 53.050 -0.201 0.000 0.904 278 N CB 0.397 38.544 38.487 -0.567 0.000 1.165 278 N HN 0.505 nan 8.380 nan 0.000 0.513 279 I N 4.835 125.315 120.570 -0.150 0.000 2.321 279 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 279 I C -1.767 174.338 176.117 -0.020 0.000 0.998 279 I CA -1.894 59.323 61.300 -0.140 0.000 1.227 279 I CB 1.823 39.644 38.000 -0.298 0.000 1.368 279 I HN 0.328 nan 8.210 nan 0.000 0.466 280 P HA 0.269 nan 4.420 nan 0.000 0.274 280 P C 0.447 177.767 177.300 0.034 0.000 1.231 280 P CA 0.360 63.468 63.100 0.013 0.000 0.790 280 P CB 1.116 32.815 31.700 -0.002 0.000 0.951 281 G N 2.205 111.031 108.800 0.043 0.000 2.550 281 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.277 281 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.277 281 G C -0.664 174.266 174.900 0.050 0.000 1.190 281 G CA 0.626 45.751 45.100 0.041 0.000 0.971 281 G HN 0.738 nan 8.290 nan 0.000 0.559 282 D N 1.961 122.386 120.400 0.042 0.000 2.432 282 D HA 0.600 5.239 4.640 -0.001 0.000 0.265 282 D C -2.098 174.228 176.300 0.043 0.000 1.160 282 D CA -1.274 52.752 54.000 0.044 0.000 0.911 282 D CB 0.827 41.648 40.800 0.034 0.000 1.052 282 D HN 0.294 nan 8.370 nan 0.000 0.508 283 P HA 0.171 nan 4.420 nan 0.000 0.272 283 P C 0.221 177.546 177.300 0.043 0.000 1.223 283 P CA -0.590 62.539 63.100 0.048 0.000 0.784 283 P CB 0.709 32.449 31.700 0.066 0.000 0.923 284 I N 1.290 121.879 120.570 0.032 0.000 2.683 284 I HA -0.036 4.133 4.170 -0.001 0.000 0.286 284 I C 1.319 177.455 176.117 0.032 0.000 1.175 284 I CA 0.726 62.043 61.300 0.028 0.000 1.429 284 I CB 0.099 38.111 38.000 0.019 0.000 1.371 284 I HN 0.506 nan 8.210 nan 0.000 0.569 285 A N 7.050 129.891 122.820 0.034 0.000 2.070 285 A HA 0.276 4.596 4.320 -0.001 0.000 0.202 285 A C 0.453 178.054 177.584 0.028 0.000 1.277 285 A CA 0.283 52.343 52.037 0.038 0.000 0.872 285 A CB 0.419 19.452 19.000 0.054 0.000 0.933 285 A HN 0.554 nan 8.150 nan 0.000 0.475 286 V N -1.058 118.871 119.914 0.025 0.000 2.709 286 V HA 0.798 4.918 4.120 -0.001 0.000 0.308 286 V C -0.839 175.263 176.094 0.014 0.000 1.062 286 V CA -0.797 61.515 62.300 0.019 0.000 0.901 286 V CB 1.215 33.054 31.823 0.026 0.000 1.003 286 V HN 0.711 nan 8.190 nan 0.000 0.425 287 V N 0.859 120.778 119.914 0.008 0.000 2.623 287 V HA 0.712 4.831 4.120 -0.001 0.000 0.304 287 V C -0.835 175.262 176.094 0.005 0.000 1.054 287 V CA -0.510 61.794 62.300 0.006 0.000 0.882 287 V CB 1.709 33.534 31.823 0.003 0.000 1.002 287 V HN 1.036 nan 8.190 nan 0.000 0.424 288 N N 3.998 122.702 118.700 0.006 0.000 2.569 288 N HA 0.325 5.064 4.740 -0.001 0.000 0.254 288 N C 0.514 176.027 175.510 0.004 0.000 1.004 288 N CA -0.378 52.676 53.050 0.005 0.000 0.904 288 N CB 2.195 40.687 38.487 0.008 0.000 1.165 288 N HN 0.765 nan 8.380 nan 0.000 0.513 289 Q N 1.979 121.780 119.800 0.003 0.000 2.435 289 Q HA 0.054 4.393 4.340 -0.001 0.000 0.207 289 Q C 1.412 177.413 176.000 0.003 0.000 0.956 289 Q CA 0.548 56.353 55.803 0.002 0.000 0.917 289 Q CB 0.439 29.178 28.738 0.001 0.000 0.997 289 Q HN 0.484 nan 8.270 nan 0.000 0.497 290 V N 0.391 120.306 119.914 0.003 0.000 2.331 290 V HA -0.157 3.962 4.120 -0.001 0.000 0.242 290 V C 2.002 178.098 176.094 0.004 0.000 1.034 290 V CA 1.032 63.334 62.300 0.003 0.000 1.027 290 V CB -0.356 31.468 31.823 0.003 0.000 0.667 290 V HN 0.217 nan 8.190 nan 0.000 0.457 291 L N 1.319 122.545 121.223 0.005 0.000 2.313 291 L HA 0.313 4.652 4.340 -0.001 0.000 0.214 291 L C 1.437 178.311 176.870 0.006 0.000 1.119 291 L CA 1.567 56.411 54.840 0.006 0.000 0.809 291 L CB -0.738 41.325 42.059 0.007 0.000 0.933 291 L HN 0.512 nan 8.230 nan 0.000 0.449 292 G N 0.531 109.334 108.800 0.005 0.000 2.289 292 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.280 292 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.280 292 G C 0.055 174.960 174.900 0.007 0.000 1.089 292 G CA 0.510 45.613 45.100 0.006 0.000 0.939 292 G HN 0.712 nan 8.290 nan 0.000 0.499 293 I N -2.570 118.005 120.570 0.008 0.000 3.042 293 I HA 0.976 5.145 4.170 -0.001 0.000 0.310 293 I C -0.006 176.117 176.117 0.010 0.000 1.117 293 I CA -0.773 60.532 61.300 0.009 0.000 1.003 293 I CB 2.588 40.594 38.000 0.011 0.000 1.228 293 I HN 0.618 nan 8.210 nan 0.000 0.443 294 S N 2.115 117.823 115.700 0.012 0.000 2.570 294 S HA 0.968 5.437 4.470 -0.001 0.000 0.270 294 S C -0.925 173.684 174.600 0.016 0.000 1.149 294 S CA -0.420 57.788 58.200 0.014 0.000 0.837 294 S CB 1.601 64.808 63.200 0.012 0.000 1.124 294 S HN 1.569 nan 8.310 nan 0.000 0.465 295 A N 1.135 123.967 122.820 0.020 0.000 2.594 295 A HA 0.897 5.216 4.320 -0.001 0.000 0.295 295 A C -0.051 177.549 177.584 0.027 0.000 1.071 295 A CA -0.403 51.648 52.037 0.023 0.000 0.685 295 A CB 1.069 20.084 19.000 0.024 0.000 1.285 295 A HN 1.649 nan 8.150 nan 0.000 0.405 296 T N -1.011 113.560 114.554 0.028 0.000 2.881 296 T HA 0.480 4.830 4.350 -0.001 0.000 0.278 296 T C 1.270 175.993 174.700 0.038 0.000 0.982 296 T CA 0.376 62.495 62.100 0.033 0.000 0.989 296 T CB 1.070 69.956 68.868 0.030 0.000 1.058 296 T HN 0.554 nan 8.240 nan 0.000 0.529 297 S N 0.580 116.307 115.700 0.045 0.000 2.374 297 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 297 S C 2.436 177.057 174.600 0.036 0.000 1.037 297 S CA 1.353 59.581 58.200 0.048 0.000 1.024 297 S CB -1.048 62.186 63.200 0.056 0.000 0.861 297 S HN 0.881 nan 8.310 nan 0.000 0.456 298 A N 0.948 123.787 122.820 0.031 0.000 1.933 298 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 298 A C 2.087 179.687 177.584 0.025 0.000 1.175 298 A CA 1.392 53.444 52.037 0.025 0.000 0.628 298 A CB -0.556 18.459 19.000 0.023 0.000 0.814 298 A HN 0.554 nan 8.150 nan 0.000 0.444 299 Q N -0.366 119.450 119.800 0.027 0.000 2.050 299 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 299 Q C 2.242 178.261 176.000 0.030 0.000 0.980 299 Q CA 2.130 57.950 55.803 0.027 0.000 0.840 299 Q CB -0.503 28.251 28.738 0.026 0.000 0.898 299 Q HN 0.749 nan 8.270 nan 0.000 0.424 300 V N -2.291 117.644 119.914 0.034 0.000 2.515 300 V HA -0.160 3.960 4.120 -0.001 0.000 0.250 300 V C 1.905 178.018 176.094 0.033 0.000 1.058 300 V CA 1.954 64.276 62.300 0.038 0.000 1.064 300 V CB -1.004 30.847 31.823 0.048 0.000 0.675 300 V HN 0.210 nan 8.190 nan 0.000 0.461 301 T N 1.197 115.766 114.554 0.025 0.000 2.777 301 T HA 0.013 4.362 4.350 -0.001 0.000 0.266 301 T C 2.217 176.933 174.700 0.027 0.000 1.040 301 T CA 1.904 64.013 62.100 0.015 0.000 1.141 301 T CB -0.550 68.321 68.868 0.005 0.000 0.868 301 T HN 0.751 nan 8.240 nan 0.000 0.444 302 A N 2.328 125.165 122.820 0.029 0.000 1.877 302 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 302 A C 1.472 179.082 177.584 0.042 0.000 1.186 302 A CA 0.954 53.012 52.037 0.035 0.000 0.620 302 A CB -0.574 18.444 19.000 0.030 0.000 0.822 302 A HN 0.402 nan 8.150 nan 0.000 0.443 306 R N 0.964 121.519 120.500 0.092 0.000 2.081 306 R HA 0.078 4.417 4.340 -0.001 0.000 0.235 306 R C 2.432 178.763 176.300 0.051 0.000 1.131 306 R CA 1.447 57.583 56.100 0.061 0.000 0.960 306 R CB -0.193 30.130 30.300 0.039 0.000 0.856 306 R HN 0.259 nan 8.270 nan 0.000 0.436 307 K N -0.143 120.297 120.400 0.067 0.000 2.063 307 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 307 K C 1.895 178.525 176.600 0.050 0.000 1.048 307 K CA 1.500 57.815 56.287 0.048 0.000 0.928 307 K CB -0.265 32.271 32.500 0.059 0.000 0.713 307 K HN 0.069 nan 8.250 nan 0.000 0.442 308 F N 1.849 121.777 119.950 -0.036 0.000 2.102 308 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 308 F C 1.773 177.532 175.800 -0.070 0.000 1.105 308 F CA 1.256 59.220 58.000 -0.061 0.000 1.239 308 F CB -0.256 38.743 39.000 -0.001 0.000 0.991 308 F HN -0.109 nan 8.300 nan 0.000 0.474 309 L N -0.025 121.147 121.223 -0.085 0.000 2.079 309 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 309 L C 2.413 179.155 176.870 -0.213 0.000 1.081 309 L CA 1.770 56.506 54.840 -0.173 0.000 0.752 309 L CB -0.812 41.236 42.059 -0.018 0.000 0.896 309 L HN 0.160 nan 8.230 nan 0.000 0.433 310 E N 0.412 120.526 120.200 -0.143 0.000 2.077 310 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 310 E C 2.189 178.669 176.600 -0.200 0.000 0.989 310 E CA 1.376 57.696 56.400 -0.133 0.000 0.800 310 E CB -0.045 29.609 29.700 -0.077 0.000 0.746 310 E HN 0.406 nan 8.360 nan 0.000 0.452 311 Q N -0.461 119.181 119.800 -0.263 0.000 2.170 311 Q HA -0.068 4.272 4.340 -0.001 0.000 0.203 311 Q C 1.970 177.719 176.000 -0.418 0.000 0.976 311 Q CA 1.190 56.807 55.803 -0.310 0.000 0.858 311 Q CB -0.039 28.507 28.738 -0.319 0.000 0.907 311 Q HN 0.358 nan 8.270 nan 0.000 0.433 312 L N -1.072 119.811 121.223 -0.568 0.000 2.554 312 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 312 L C 1.085 177.684 176.870 -0.451 0.000 1.137 312 L CA 0.371 54.803 54.840 -0.680 0.000 0.863 312 L CB -0.116 41.426 42.059 -0.862 0.000 0.985 312 L HN 0.387 nan 8.230 nan 0.000 0.451 313 G N 1.667 110.296 108.800 -0.284 0.000 2.176 313 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 313 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 313 G C 0.635 175.468 174.900 -0.112 0.000 1.024 313 G CA 0.556 45.557 45.100 -0.165 0.000 0.755 313 G HN 0.609 nan 8.290 nan 0.000 0.507 314 I N -2.918 117.579 120.570 -0.121 0.000 4.102 314 I HA 0.575 4.744 4.170 -0.001 0.000 0.325 314 I C 0.542 176.638 176.117 -0.036 0.000 1.471 314 I CA -0.792 60.477 61.300 -0.052 0.000 1.133 314 I CB 0.281 38.273 38.000 -0.012 0.000 1.184 314 I HN 0.068 nan 8.210 nan 0.000 0.451 315 L N 2.687 123.879 121.223 -0.051 0.000 2.499 315 L HA 0.260 4.599 4.340 -0.001 0.000 0.273 315 L C -0.128 176.735 176.870 -0.012 0.000 1.195 315 L CA 1.142 55.966 54.840 -0.026 0.000 0.882 315 L CB 0.475 42.515 42.059 -0.032 0.000 1.133 315 L HN 0.374 nan 8.230 nan 0.000 0.483 316 Q N 6.257 126.058 119.800 0.001 0.000 2.351 316 Q HA 0.420 4.760 4.340 -0.001 0.000 0.273 316 Q C -1.775 174.229 176.000 0.007 0.000 1.077 316 Q CA -1.670 54.136 55.803 0.005 0.000 0.843 316 Q CB 1.622 30.366 28.738 0.011 0.000 1.367 316 Q HN 0.461 nan 8.270 nan 0.000 0.449 317 P HA -0.137 nan 4.420 nan 0.000 0.226 317 P C 0.868 178.174 177.300 0.010 0.000 1.153 317 P CA 1.258 64.362 63.100 0.007 0.000 0.777 317 P CB 0.075 31.778 31.700 0.005 0.000 0.794 318 T N -4.743 109.818 114.554 0.012 0.000 3.100 318 T HA 0.047 4.396 4.350 -0.001 0.000 0.253 318 T C 0.584 175.295 174.700 0.018 0.000 1.118 318 T CA -0.135 61.973 62.100 0.014 0.000 1.058 318 T CB -0.535 68.341 68.868 0.014 0.000 0.953 318 T HN -0.057 nan 8.240 nan 0.000 0.515 319 D N 3.197 123.609 120.400 0.020 0.000 2.343 319 D HA 0.141 4.781 4.640 -0.001 0.000 0.255 319 D C 1.478 177.794 176.300 0.027 0.000 1.187 319 D CA 0.258 54.273 54.000 0.027 0.000 0.875 319 D CB 1.808 42.625 40.800 0.029 0.000 1.136 319 D HN 0.419 nan 8.370 nan 0.000 0.469 320 T N -0.247 114.325 114.554 0.029 0.000 3.023 320 T HA 0.151 4.500 4.350 -0.001 0.000 0.266 320 T C 1.489 176.210 174.700 0.035 0.000 1.093 320 T CA 0.591 62.708 62.100 0.028 0.000 1.129 320 T CB 0.275 69.159 68.868 0.026 0.000 0.899 320 T HN 0.571 nan 8.240 nan 0.000 0.491 321 G N 1.157 109.984 108.800 0.044 0.000 2.213 321 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.226 321 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.226 321 G C -0.022 174.914 174.900 0.060 0.000 0.992 321 G CA -0.122 45.013 45.100 0.058 0.000 0.632 321 G HN 0.530 nan 8.290 nan 0.000 0.511 322 I N 2.909 123.506 120.570 0.046 0.000 2.396 322 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 322 I C 1.667 177.815 176.117 0.051 0.000 1.056 322 I CA 1.078 62.402 61.300 0.040 0.000 1.365 322 I CB 0.718 38.733 38.000 0.026 0.000 1.407 322 I HN 0.308 nan 8.210 nan 0.000 0.509 323 T N 1.264 115.853 114.554 0.059 0.000 3.044 323 T HA 0.170 4.519 4.350 -0.001 0.000 0.260 323 T C 0.562 175.305 174.700 0.071 0.000 1.019 323 T CA -0.524 61.625 62.100 0.081 0.000 0.921 323 T CB -0.437 68.504 68.868 0.121 0.000 1.053 323 T HN 0.423 nan 8.240 nan 0.000 0.533 324 N N 2.700 121.427 118.700 0.045 0.000 2.356 324 N HA 0.444 5.184 4.740 -0.001 0.000 0.252 324 N C 0.206 175.745 175.510 0.048 0.000 1.241 324 N CA 0.301 53.376 53.050 0.042 0.000 0.861 324 N CB 0.355 38.849 38.487 0.012 0.000 1.075 324 N HN 0.583 nan 8.380 nan 0.000 0.461 325 A N 2.903 125.757 122.820 0.057 0.000 2.366 325 A HA 0.368 4.688 4.320 -0.001 0.000 0.249 325 A C -1.958 175.638 177.584 0.021 0.000 1.084 325 A CA -1.041 51.019 52.037 0.038 0.000 0.794 325 A CB -0.288 18.732 19.000 0.033 0.000 1.034 325 A HN 0.507 nan 8.150 nan 0.000 0.491 326 P HA 0.257 nan 4.420 nan 0.000 0.265 326 P C -0.294 176.995 177.300 -0.019 0.000 1.193 326 P CA 0.364 63.461 63.100 -0.005 0.000 0.765 326 P CB 0.503 32.198 31.700 -0.009 0.000 0.823 327 A N 3.158 125.962 122.820 -0.027 0.000 2.522 327 A HA 0.417 4.736 4.320 -0.001 0.000 0.256 327 A C 1.551 179.087 177.584 -0.079 0.000 1.086 327 A CA 0.842 52.848 52.037 -0.052 0.000 0.763 327 A CB -1.363 17.602 19.000 -0.058 0.000 1.024 327 A HN 0.871 nan 8.150 nan 0.000 0.502 328 G N 1.405 110.144 108.800 -0.101 0.000 2.232 328 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.226 328 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.226 328 G C 0.720 175.567 174.900 -0.089 0.000 0.996 328 G CA 0.486 45.515 45.100 -0.118 0.000 0.626 328 G HN 1.682 nan 8.290 nan 0.000 0.509 329 S N 0.582 116.245 115.700 -0.061 0.000 2.565 329 S HA 0.640 5.109 4.470 -0.001 0.000 0.276 329 S C 1.512 176.088 174.600 -0.040 0.000 1.326 329 S CA 0.809 58.983 58.200 -0.043 0.000 1.045 329 S CB 1.272 64.457 63.200 -0.025 0.000 0.918 329 S HN 1.562 nan 8.310 nan 0.000 0.505 330 A N 3.781 126.579 122.820 -0.037 0.000 2.238 330 A HA 0.248 4.568 4.320 -0.001 0.000 0.208 330 A C 0.428 178.007 177.584 -0.009 0.000 1.177 330 A CA 0.288 52.307 52.037 -0.030 0.000 0.804 330 A CB -0.089 18.890 19.000 -0.034 0.000 0.823 330 A HN 0.764 nan 8.150 nan 0.000 0.482 331 Q N -0.858 118.940 119.800 -0.002 0.000 2.316 331 Q HA 0.646 4.985 4.340 -0.001 0.000 0.264 331 Q C 0.080 176.094 176.000 0.024 0.000 0.987 331 Q CA 0.448 56.259 55.803 0.013 0.000 0.852 331 Q CB 2.072 30.814 28.738 0.008 0.000 1.287 331 Q HN 0.369 nan 8.270 nan 0.000 0.448 332 G N 0.307 109.133 108.800 0.043 0.000 2.721 332 G HA2 0.339 4.298 3.960 -0.001 0.000 0.296 332 G HA3 0.339 4.298 3.960 -0.001 0.000 0.296 332 G C -0.320 174.623 174.900 0.072 0.000 1.383 332 G CA -0.738 44.396 45.100 0.056 0.000 0.788 332 G HN 0.444 nan 8.290 nan 0.000 0.500 333 R N -0.516 120.034 120.500 0.083 0.000 2.073 333 R HA 0.083 4.423 4.340 -0.001 0.000 0.234 333 R C 1.121 177.495 176.300 0.123 0.000 1.134 333 R CA 0.999 57.154 56.100 0.092 0.000 0.952 333 R CB -0.783 29.572 30.300 0.092 0.000 0.850 333 R HN 0.459 nan 8.270 nan 0.000 0.433 334 I N 3.001 123.668 120.570 0.161 0.000 2.452 334 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 334 I C -1.895 174.335 176.117 0.188 0.000 1.079 334 I CA -2.047 59.385 61.300 0.221 0.000 1.387 334 I CB 0.890 39.070 38.000 0.301 0.000 1.404 334 I HN 0.099 nan 8.210 nan 0.000 0.522 335 P HA 0.083 nan 4.420 nan 0.000 0.266 335 P C 0.401 177.740 177.300 0.066 0.000 1.195 335 P CA -0.122 63.033 63.100 0.091 0.000 0.768 335 P CB 0.517 32.242 31.700 0.042 0.000 0.838 336 R N 1.752 122.270 120.500 0.030 0.000 2.117 336 R HA -0.130 4.210 4.340 -0.001 0.000 0.243 336 R C 1.860 178.163 176.300 0.006 0.000 1.143 336 R CA 1.139 57.271 56.100 0.053 0.000 0.968 336 R CB -1.074 29.247 30.300 0.036 0.000 0.863 336 R HN 0.301 nan 8.270 nan 0.000 0.444 337 V N 0.428 120.242 119.914 -0.166 0.000 2.688 337 V HA -0.220 3.899 4.120 -0.001 0.000 0.256 337 V C 0.762 176.673 176.094 -0.305 0.000 1.084 337 V CA 1.628 63.741 62.300 -0.312 0.000 1.103 337 V CB -0.246 31.264 31.823 -0.521 0.000 0.688 337 V HN 0.295 nan 8.190 nan 0.000 0.480 338 Y N -0.274 120.069 120.300 0.072 0.000 2.467 338 Y HA 0.420 4.969 4.550 -0.001 0.000 0.250 338 Y C 2.112 178.102 175.900 0.150 0.000 1.155 338 Y CA -0.241 57.908 58.100 0.082 0.000 1.249 338 Y CB -0.560 37.933 38.460 0.055 0.000 1.146 338 Y HN 0.178 nan 8.280 nan 0.000 0.524 339 G N 0.305 109.263 108.800 0.263 0.000 2.418 339 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 339 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 339 G C 1.867 176.882 174.900 0.192 0.000 1.158 339 G CA 0.776 46.060 45.100 0.307 0.000 0.771 339 G HN 0.177 nan 8.290 nan 0.000 0.545 340 R N 0.537 120.985 120.500 -0.087 0.000 2.081 340 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 340 R C 2.510 178.739 176.300 -0.119 0.000 1.131 340 R CA 1.941 57.772 56.100 -0.448 0.000 0.960 340 R CB -0.892 29.079 30.300 -0.547 0.000 0.856 340 R HN 0.520 nan 8.270 nan 0.000 0.436 341 Q N -0.681 119.148 119.800 0.048 0.000 2.084 341 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 341 Q C 1.809 177.933 176.000 0.206 0.000 0.978 341 Q CA 1.931 57.815 55.803 0.134 0.000 0.844 341 Q CB -0.217 28.637 28.738 0.193 0.000 0.898 341 Q HN 0.408 nan 8.270 nan 0.000 0.426 342 A N 0.162 123.153 122.820 0.286 0.000 1.877 342 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 342 A C 2.215 179.797 177.584 -0.004 0.000 1.186 342 A CA 1.885 53.994 52.037 0.120 0.000 0.620 342 A CB -1.082 18.034 19.000 0.193 0.000 0.822 342 A HN 0.479 nan 8.150 nan 0.000 0.443 343 S N -0.752 114.987 115.700 0.065 0.000 2.370 343 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 343 S C 1.953 176.519 174.600 -0.057 0.000 1.033 343 S CA 1.653 59.874 58.200 0.034 0.000 1.011 343 S CB -0.384 62.930 63.200 0.191 0.000 0.852 343 S HN 0.548 nan 8.310 nan 0.000 0.457 344 E N -0.119 120.064 120.200 -0.029 0.000 2.150 344 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 344 E C 1.705 178.305 176.600 -0.001 0.000 0.985 344 E CA 0.837 57.219 56.400 -0.029 0.000 0.814 344 E CB -0.530 29.161 29.700 -0.015 0.000 0.752 344 E HN 0.750 nan 8.360 nan 0.000 0.466 345 Y N 1.575 121.797 120.300 -0.131 0.000 2.200 345 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 345 Y C 2.239 177.986 175.900 -0.255 0.000 1.137 345 Y CA 0.760 58.759 58.100 -0.167 0.000 1.163 345 Y CB -0.478 37.871 38.460 -0.185 0.000 0.988 345 Y HN -0.211 nan 8.280 nan 0.000 0.518 346 V N 0.605 120.229 119.914 -0.483 0.000 2.287 346 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 346 V C 2.500 178.273 176.094 -0.535 0.000 1.053 346 V CA 2.306 64.188 62.300 -0.697 0.000 1.027 346 V CB -0.707 30.587 31.823 -0.881 0.000 0.646 346 V HN 0.415 nan 8.190 nan 0.000 0.447 347 I N -0.509 119.853 120.570 -0.348 0.000 2.226 347 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 347 I C 2.729 178.738 176.117 -0.179 0.000 1.100 347 I CA 1.663 62.826 61.300 -0.228 0.000 1.374 347 I CB -0.451 37.466 38.000 -0.139 0.000 1.057 347 I HN 0.218 nan 8.210 nan 0.000 0.413 348 R N 1.201 121.610 120.500 -0.151 0.000 2.081 348 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 348 R C 2.462 178.691 176.300 -0.118 0.000 1.131 348 R CA 1.461 57.510 56.100 -0.085 0.000 0.960 348 R CB -0.082 30.224 30.300 0.010 0.000 0.856 348 R HN 0.273 nan 8.270 nan 0.000 0.436 349 R N -0.105 120.230 120.500 -0.274 0.000 2.073 349 R HA -0.038 4.301 4.340 -0.001 0.000 0.234 349 R C 1.411 177.681 176.300 -0.051 0.000 1.134 349 R CA 1.050 57.006 56.100 -0.240 0.000 0.952 349 R CB -0.565 29.366 30.300 -0.614 0.000 0.850 349 R HN 0.255 nan 8.270 nan 0.000 0.433 353 Q N 1.333 121.152 119.800 0.030 0.000 2.319 353 Q HA 0.468 4.807 4.340 -0.001 0.000 0.202 353 Q C 0.341 176.367 176.000 0.044 0.000 0.896 353 Q CA -0.074 55.754 55.803 0.041 0.000 0.942 353 Q CB 0.157 28.884 28.738 -0.019 0.000 1.083 353 Q HN 0.693 nan 8.270 nan 0.000 0.510 354 I N 0.928 121.513 120.570 0.026 0.000 2.826 354 I HA -0.096 4.073 4.170 -0.001 0.000 0.295 354 I C 1.319 177.463 176.117 0.045 0.000 1.213 354 I CA 1.351 62.670 61.300 0.032 0.000 1.436 354 I CB 0.220 38.233 38.000 0.021 0.000 1.348 354 I HN 0.441 nan 8.210 nan 0.000 0.570 355 G N 3.979 112.813 108.800 0.056 0.000 2.213 355 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.236 355 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.236 355 G C 0.191 175.130 174.900 0.066 0.000 0.991 355 G CA -0.175 44.958 45.100 0.055 0.000 0.629 355 G HN 0.460 nan 8.290 nan 0.000 0.517 356 V N 3.044 123.013 119.914 0.091 0.000 2.637 356 V HA 0.367 4.486 4.120 -0.001 0.000 0.296 356 V C -1.314 174.850 176.094 0.116 0.000 1.046 356 V CA -0.846 61.512 62.300 0.097 0.000 1.066 356 V CB 1.200 33.121 31.823 0.163 0.000 0.968 356 V HN 0.153 nan 8.190 nan 0.000 0.483 357 P HA 0.052 nan 4.420 nan 0.000 0.269 357 P C -0.768 176.623 177.300 0.152 0.000 1.209 357 P CA -0.097 63.069 63.100 0.109 0.000 0.776 357 P CB 0.248 31.987 31.700 0.064 0.000 0.876 358 Y N 2.141 122.498 120.300 0.094 0.000 2.511 358 Y HA 0.278 4.827 4.550 -0.001 0.000 0.332 358 Y C 0.347 176.314 175.900 0.112 0.000 1.177 358 Y CA 0.970 59.145 58.100 0.124 0.000 1.422 358 Y CB 0.508 39.042 38.460 0.123 0.000 1.271 358 Y HN 0.252 nan 8.280 nan 0.000 0.550 359 S N 7.568 122.977 115.700 -0.485 0.000 2.619 359 S HA 0.149 4.618 4.470 -0.001 0.000 0.280 359 S C -1.378 172.986 174.600 -0.394 0.000 1.150 359 S CA -0.805 57.249 58.200 -0.243 0.000 0.978 359 S CB 0.282 63.410 63.200 -0.121 0.000 1.041 359 S HN 0.839 nan 8.310 nan 0.000 0.485 360 W N 5.226 126.398 121.300 -0.213 0.000 2.489 360 W HA 0.357 5.017 4.660 -0.001 0.000 0.327 360 W C 0.946 177.425 176.519 -0.066 0.000 1.436 360 W CA 1.544 58.856 57.345 -0.055 0.000 1.315 360 W CB -0.057 29.477 29.460 0.122 0.000 1.373 360 W HN 1.328 nan 8.180 nan 0.000 0.557 361 G N 3.950 112.476 108.800 -0.457 0.000 2.179 361 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 361 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 361 G C 0.413 175.232 174.900 -0.135 0.000 0.977 361 G CA -0.006 44.874 45.100 -0.366 0.000 0.641 361 G HN 1.023 nan 8.290 nan 0.000 0.533 362 G N -0.356 108.400 108.800 -0.073 0.000 2.467 362 G HA2 0.764 4.724 3.960 -0.001 0.000 0.257 362 G HA3 0.764 4.724 3.960 -0.001 0.000 0.257 362 G C 0.647 175.595 174.900 0.080 0.000 1.227 362 G CA 0.879 45.953 45.100 -0.042 0.000 0.835 362 G HN 1.972 nan 8.290 nan 0.000 0.556 363 G N 0.876 109.660 108.800 -0.026 0.000 2.640 363 G HA2 0.383 4.342 3.960 -0.001 0.000 0.686 363 G HA3 0.383 4.342 3.960 -0.001 0.000 0.686 363 G C -0.747 174.207 174.900 0.089 0.000 1.229 363 G CA -0.124 44.949 45.100 -0.046 0.000 0.796 363 G HN 1.740 nan 8.290 nan 0.000 0.654 364 N N -1.151 117.608 118.700 0.099 0.000 3.344 364 N HA 0.814 5.553 4.740 -0.001 0.000 0.296 364 N C 1.256 176.886 175.510 0.200 0.000 1.571 364 N CA 0.298 53.419 53.050 0.117 0.000 0.844 364 N CB 0.697 39.237 38.487 0.089 0.000 1.718 364 N HN 1.550 nan 8.380 nan 0.000 0.589 365 A N -0.930 121.980 122.820 0.150 0.000 2.070 365 A HA 0.218 4.538 4.320 -0.001 0.000 0.220 365 A C 1.790 179.526 177.584 0.254 0.000 1.159 365 A CA 1.807 53.940 52.037 0.159 0.000 0.656 365 A CB -1.304 17.737 19.000 0.069 0.000 0.800 365 A HN 0.834 nan 8.150 nan 0.000 0.453 366 A N -1.826 121.128 122.820 0.224 0.000 2.132 366 A HA 0.512 4.831 4.320 -0.001 0.000 0.213 366 A C 1.246 178.973 177.584 0.239 0.000 1.154 366 A CA 1.344 53.508 52.037 0.211 0.000 0.753 366 A CB -0.314 18.748 19.000 0.103 0.000 0.826 366 A HN 1.751 nan 8.150 nan 0.000 0.469 367 G N -1.509 107.387 108.800 0.159 0.000 2.350 367 G HA2 0.302 4.261 3.960 -0.001 0.000 0.282 367 G HA3 0.302 4.261 3.960 -0.001 0.000 0.282 367 G C -3.425 171.209 174.900 -0.444 0.000 1.314 367 G CA -0.296 44.675 45.100 -0.217 0.000 0.915 367 G HN 0.018 nan 8.290 nan 0.000 0.499 368 P HA 0.436 nan 4.420 nan 0.000 0.270 368 P C -0.078 176.910 177.300 -0.520 0.000 1.223 368 P CA 0.517 62.899 63.100 -1.196 0.000 0.785 368 P CB 1.462 32.547 31.700 -1.024 0.000 0.923 369 S N -0.806 114.648 115.700 -0.410 0.000 2.656 369 S HA 0.388 4.858 4.470 -0.001 0.000 0.273 369 S C -0.606 173.902 174.600 -0.153 0.000 1.168 369 S CA -1.059 57.020 58.200 -0.203 0.000 0.817 369 S CB 1.194 64.325 63.200 -0.115 0.000 1.146 369 S HN 0.503 nan 8.310 nan 0.000 0.475 370 K N 0.403 120.749 120.400 -0.090 0.000 2.485 370 K HA 0.355 4.674 4.320 -0.001 0.000 0.277 370 K C 0.701 177.275 176.600 -0.043 0.000 0.990 370 K CA 0.385 56.638 56.287 -0.057 0.000 0.994 370 K CB -0.273 32.206 32.500 -0.033 0.000 0.906 370 K HN 0.790 nan 8.250 nan 0.000 0.488 371 G N 3.281 112.068 108.800 -0.022 0.000 2.574 371 G HA2 0.470 4.429 3.960 -0.001 0.000 0.248 371 G HA3 0.470 4.429 3.960 -0.001 0.000 0.248 371 G C -0.090 174.830 174.900 0.034 0.000 1.422 371 G CA -0.575 44.525 45.100 0.000 0.000 1.051 371 G HN 0.819 nan 8.290 nan 0.000 0.560 372 I N -4.483 116.148 120.570 0.101 0.000 3.145 372 I HA 0.568 4.737 4.170 -0.001 0.000 0.313 372 I C 0.030 176.275 176.117 0.213 0.000 1.122 372 I CA -0.852 60.521 61.300 0.121 0.000 0.987 372 I CB 2.121 40.175 38.000 0.090 0.000 1.236 372 I HN 0.552 nan 8.210 nan 0.000 0.453 373 D N 1.575 122.054 120.400 0.131 0.000 3.740 373 D HA -0.297 4.343 4.640 -0.001 0.000 0.147 373 D C 1.548 177.874 176.300 0.044 0.000 0.885 373 D CA 2.327 56.372 54.000 0.075 0.000 1.051 373 D CB -0.904 39.939 40.800 0.072 0.000 0.480 373 D HN 0.820 nan 8.370 nan 0.000 0.469 374 S N 0.222 115.905 115.700 -0.029 0.000 2.393 374 S HA -0.213 4.257 4.470 -0.001 0.000 0.234 374 S C 1.750 176.389 174.600 0.066 0.000 1.064 374 S CA 2.235 60.414 58.200 -0.036 0.000 1.088 374 S CB -0.574 62.525 63.200 -0.167 0.000 0.939 374 S HN 0.681 nan 8.310 nan 0.000 0.448 375 G N -0.061 108.838 108.800 0.165 0.000 3.233 375 G HA2 0.436 4.396 3.960 -0.001 0.000 0.227 375 G HA3 0.436 4.396 3.960 -0.001 0.000 0.227 375 G C 1.101 176.050 174.900 0.082 0.000 1.175 375 G CA 0.409 45.600 45.100 0.152 0.000 0.781 375 G HN 0.563 nan 8.290 nan 0.000 0.542 376 A N 0.335 123.195 122.820 0.067 0.000 2.070 376 A HA 0.215 4.535 4.320 -0.001 0.000 0.220 376 A C 2.153 179.748 177.584 0.018 0.000 1.159 376 A CA 1.589 53.648 52.037 0.038 0.000 0.656 376 A CB -0.090 18.929 19.000 0.032 0.000 0.800 376 A HN 0.502 nan 8.150 nan 0.000 0.453 377 G N -1.472 107.339 108.800 0.019 0.000 3.690 377 G HA2 0.425 4.385 3.960 -0.001 0.000 0.283 377 G HA3 0.425 4.385 3.960 -0.001 0.000 0.283 377 G C -0.076 174.827 174.900 0.006 0.000 1.057 377 G CA 0.389 45.494 45.100 0.008 0.000 0.821 377 G HN 0.243 nan 8.290 nan 0.000 0.526 378 T N 0.640 115.198 114.554 0.005 0.000 2.881 378 T HA 0.398 4.748 4.350 -0.001 0.000 0.291 378 T C -0.522 174.156 174.700 -0.036 0.000 0.990 378 T CA -0.363 61.736 62.100 -0.002 0.000 0.976 378 T CB 2.529 71.415 68.868 0.029 0.000 0.970 378 T HN -0.112 nan 8.240 nan 0.000 0.438 379 V N 3.426 123.304 119.914 -0.059 0.000 2.432 379 V HA 0.813 4.933 4.120 -0.001 0.000 0.271 379 V C 0.854 176.855 176.094 -0.154 0.000 1.046 379 V CA 0.380 62.613 62.300 -0.113 0.000 0.945 379 V CB 0.682 32.440 31.823 -0.108 0.000 0.992 379 V HN 1.196 nan 8.190 nan 0.000 0.471 380 G N 4.131 112.779 108.800 -0.253 0.000 2.364 380 G HA2 0.493 4.452 3.960 -0.001 0.000 0.286 380 G HA3 0.493 4.452 3.960 -0.001 0.000 0.286 380 G C -1.913 172.691 174.900 -0.494 0.000 1.241 380 G CA -0.549 44.366 45.100 -0.308 0.000 0.887 380 G HN 0.284 nan 8.290 nan 0.000 0.484 381 F N 1.560 121.421 119.950 -0.148 0.000 2.551 381 F HA 0.559 5.086 4.527 -0.001 0.000 0.316 381 F C 0.032 175.636 175.800 -0.327 0.000 1.089 381 F CA -0.576 57.323 58.000 -0.168 0.000 0.915 381 F CB 2.397 41.331 39.000 -0.110 0.000 1.186 381 F HN 0.655 nan 8.300 nan 0.000 0.456 382 D N -0.085 120.275 120.400 -0.066 0.000 2.564 382 D HA 0.178 4.817 4.640 -0.001 0.000 0.273 382 D C 1.349 177.703 176.300 0.090 0.000 1.192 382 D CA -0.489 53.400 54.000 -0.185 0.000 1.080 382 D CB 0.144 40.784 40.800 -0.267 0.000 1.160 382 D HN 0.609 nan 8.370 nan 0.000 0.607 383 C N -0.784 118.622 119.300 0.176 0.000 2.436 383 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 383 C C 2.508 177.487 174.990 -0.018 0.000 1.241 383 C CA 1.101 60.179 59.018 0.101 0.000 1.721 383 C CB -1.510 26.296 27.740 0.111 0.000 2.043 383 C HN 0.554 nan 8.230 nan 0.000 0.472 384 S N 1.547 117.258 115.700 0.019 0.000 2.402 384 S HA 0.101 4.570 4.470 -0.001 0.000 0.229 384 S C 2.132 176.633 174.600 -0.164 0.000 1.021 384 S CA 1.392 59.583 58.200 -0.015 0.000 0.974 384 S CB -0.923 62.359 63.200 0.136 0.000 0.800 384 S HN 0.867 nan 8.310 nan 0.000 0.484 385 G N 2.031 110.702 108.800 -0.215 0.000 2.418 385 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 385 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 385 G C 1.384 176.268 174.900 -0.028 0.000 1.158 385 G CA 0.844 45.760 45.100 -0.307 0.000 0.771 385 G HN 0.430 nan 8.290 nan 0.000 0.545 386 L N 0.771 121.914 121.223 -0.133 0.000 2.056 386 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 386 L C 2.851 179.591 176.870 -0.216 0.000 1.078 386 L CA 1.386 55.923 54.840 -0.506 0.000 0.749 386 L CB -0.417 41.359 42.059 -0.471 0.000 0.901 386 L HN 0.072 nan 8.230 nan 0.000 0.433 387 V N 0.092 119.945 119.914 -0.102 0.000 2.358 387 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 387 V C 2.553 178.691 176.094 0.073 0.000 1.047 387 V CA 1.791 64.108 62.300 0.027 0.000 1.035 387 V CB -0.786 31.044 31.823 0.012 0.000 0.658 387 V HN 0.658 nan 8.190 nan 0.000 0.452 388 L N -0.556 120.651 121.223 -0.026 0.000 2.093 388 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 388 L C 2.421 179.290 176.870 -0.003 0.000 1.085 388 L CA 2.171 56.992 54.840 -0.032 0.000 0.755 388 L CB -1.526 40.479 42.059 -0.091 0.000 0.904 388 L HN 0.350 nan 8.230 nan 0.000 0.435 389 Y N 1.011 121.261 120.300 -0.084 0.000 2.128 389 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 389 Y C 2.513 178.327 175.900 -0.143 0.000 1.154 389 Y CA 1.851 59.914 58.100 -0.062 0.000 1.149 389 Y CB -0.623 37.843 38.460 0.010 0.000 0.976 389 Y HN 0.314 nan 8.280 nan 0.000 0.505 390 S N 0.138 115.621 115.700 -0.361 0.000 2.355 390 S HA -0.155 4.315 4.470 -0.001 0.000 0.222 390 S C 1.719 175.949 174.600 -0.615 0.000 1.031 390 S CA 1.570 59.424 58.200 -0.577 0.000 0.993 390 S CB -0.752 62.203 63.200 -0.409 0.000 0.859 390 S HN 0.483 nan 8.310 nan 0.000 0.453 391 F N 1.791 121.542 119.950 -0.332 0.000 2.407 391 F HA 0.093 4.620 4.527 -0.001 0.000 0.299 391 F C 2.403 178.030 175.800 -0.288 0.000 1.097 391 F CA 0.479 58.307 58.000 -0.286 0.000 1.422 391 F CB -0.498 38.345 39.000 -0.261 0.000 1.067 391 F HN 0.169 nan 8.300 nan 0.000 0.539 392 A N 0.177 122.903 122.820 -0.157 0.000 2.070 392 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 392 A C 2.542 180.022 177.584 -0.173 0.000 1.159 392 A CA 1.514 53.470 52.037 -0.136 0.000 0.656 392 A CB -1.498 17.428 19.000 -0.122 0.000 0.800 392 A HN 0.391 nan 8.150 nan 0.000 0.453 393 G N -0.415 108.189 108.800 -0.327 0.000 2.470 393 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.220 393 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.220 393 G C 1.162 175.996 174.900 -0.111 0.000 1.121 393 G CA 1.510 46.447 45.100 -0.272 0.000 0.766 393 G HN 1.148 nan 8.290 nan 0.000 0.553 394 V N -3.640 116.133 119.914 -0.235 0.000 3.214 394 V HA 0.662 4.781 4.120 -0.001 0.000 0.330 394 V C 1.351 177.415 176.094 -0.050 0.000 1.403 394 V CA 0.370 62.475 62.300 -0.326 0.000 1.143 394 V CB -0.269 31.155 31.823 -0.665 0.000 1.098 394 V HN 0.976 nan 8.190 nan 0.000 0.463 395 G N 0.912 109.704 108.800 -0.012 0.000 2.175 395 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.244 395 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.244 395 G C -0.086 174.825 174.900 0.018 0.000 0.982 395 G CA 0.104 45.222 45.100 0.031 0.000 0.641 395 G HN 0.467 nan 8.290 nan 0.000 0.527 396 I N 1.567 122.142 120.570 0.008 0.000 2.363 396 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 396 I C 0.723 176.797 176.117 -0.072 0.000 1.075 396 I CA -0.112 61.178 61.300 -0.018 0.000 1.333 396 I CB 0.954 38.973 38.000 0.031 0.000 1.415 396 I HN 0.207 nan 8.210 nan 0.000 0.502 397 K N 7.903 128.255 120.400 -0.079 0.000 2.234 397 K HA 0.608 4.927 4.320 -0.001 0.000 0.277 397 K C -1.315 175.213 176.600 -0.120 0.000 1.038 397 K CA -0.454 55.789 56.287 -0.073 0.000 0.888 397 K CB 0.901 33.383 32.500 -0.030 0.000 1.091 397 K HN 0.522 nan 8.250 nan 0.000 0.467 398 L N 6.208 127.359 121.223 -0.120 0.000 2.381 398 L HA 0.552 4.891 4.340 -0.001 0.000 0.268 398 L C -2.104 174.747 176.870 -0.031 0.000 0.997 398 L CA -2.419 52.340 54.840 -0.134 0.000 0.818 398 L CB 2.047 43.963 42.059 -0.239 0.000 1.310 398 L HN 0.676 nan 8.230 nan 0.000 0.416 399 P HA 0.010 nan 4.420 nan 0.000 0.274 399 P C -0.841 176.553 177.300 0.157 0.000 1.231 399 P CA -0.116 63.042 63.100 0.098 0.000 0.790 399 P CB 0.554 32.328 31.700 0.124 0.000 0.951 400 H N 1.491 120.615 119.070 0.090 0.000 2.799 400 H HA 0.215 4.771 4.556 -0.001 0.000 0.225 400 H C -1.148 174.288 175.328 0.180 0.000 1.904 400 H CA -0.431 55.675 56.048 0.096 0.000 1.344 400 H CB -0.649 29.148 29.762 0.059 0.000 1.744 400 H HN 0.272 nan 8.280 nan 0.000 0.542 401 Y N 1.597 122.025 120.300 0.213 0.000 2.314 401 Y HA 0.048 4.597 4.550 -0.001 0.000 0.317 401 Y C 0.536 176.548 175.900 0.186 0.000 1.234 401 Y CA -1.011 57.183 58.100 0.157 0.000 1.111 401 Y CB 0.650 39.175 38.460 0.108 0.000 1.283 401 Y HN 0.324 nan 8.280 nan 0.000 0.418 402 S N 2.337 117.914 115.700 -0.206 0.000 2.383 402 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 402 S C 1.890 176.337 174.600 -0.255 0.000 1.030 402 S CA 1.551 59.696 58.200 -0.092 0.000 1.002 402 S CB -0.740 62.477 63.200 0.027 0.000 0.829 402 S HN 1.062 nan 8.310 nan 0.000 0.467 403 G N 0.983 109.112 108.800 -1.118 0.000 2.422 403 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 403 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 403 G C 1.589 176.354 174.900 -0.224 0.000 1.146 403 G CA 0.953 45.669 45.100 -0.640 0.000 0.769 403 G HN 0.602 nan 8.290 nan 0.000 0.547 404 S N 0.280 115.884 115.700 -0.159 0.000 2.387 404 S HA -0.069 4.400 4.470 -0.001 0.000 0.226 404 S C 2.324 176.962 174.600 0.064 0.000 1.026 404 S CA 1.001 59.258 58.200 0.094 0.000 0.972 404 S CB -0.179 63.165 63.200 0.240 0.000 0.814 404 S HN 0.509 nan 8.310 nan 0.000 0.477 405 Q N -0.216 119.646 119.800 0.103 0.000 2.135 405 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 405 Q C 1.770 177.848 176.000 0.131 0.000 0.981 405 Q CA 1.509 57.443 55.803 0.218 0.000 0.856 405 Q CB -0.337 28.632 28.738 0.385 0.000 0.902 405 Q HN 0.602 nan 8.270 nan 0.000 0.425 406 Y N 1.700 121.789 120.300 -0.352 0.000 2.403 406 Y HA -0.169 4.380 4.550 -0.001 0.000 0.291 406 Y C 1.319 176.961 175.900 -0.430 0.000 1.143 406 Y CA 1.115 58.687 58.100 -0.881 0.000 1.257 406 Y CB 0.046 37.934 38.460 -0.952 0.000 0.984 406 Y HN 0.135 nan 8.280 nan 0.000 0.550 407 N N -0.042 118.524 118.700 -0.222 0.000 2.398 407 N HA 0.083 4.822 4.740 -0.001 0.000 0.188 407 N C -0.061 175.351 175.510 -0.163 0.000 1.122 407 N CA 0.430 53.353 53.050 -0.212 0.000 0.866 407 N CB 0.252 38.688 38.487 -0.084 0.000 0.970 407 N HN 0.290 nan 8.380 nan 0.000 0.462 408 L N -0.981 120.187 121.223 -0.091 0.000 2.335 408 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 408 L C 1.276 178.143 176.870 -0.006 0.000 1.016 408 L CA -0.675 54.174 54.840 0.015 0.000 0.805 408 L CB 0.815 42.945 42.059 0.119 0.000 1.311 408 L HN 0.162 nan 8.230 nan 0.000 0.456 409 G N 0.824 109.659 108.800 0.059 0.000 2.645 409 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 409 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 409 G C -0.619 174.158 174.900 -0.205 0.000 1.322 409 G CA -0.115 44.931 45.100 -0.090 0.000 0.898 409 G HN 0.761 nan 8.290 nan 0.000 0.573 410 R N -0.016 120.327 120.500 -0.262 0.000 2.534 410 R HA 0.503 4.843 4.340 -0.001 0.000 0.301 410 R C -0.182 175.959 176.300 -0.263 0.000 0.961 410 R CA -1.006 54.957 56.100 -0.228 0.000 0.871 410 R CB 0.780 30.986 30.300 -0.156 0.000 1.170 410 R HN 0.389 nan 8.270 nan 0.000 0.446 411 K N 4.106 124.330 120.400 -0.293 0.000 2.350 411 K HA 0.267 4.586 4.320 -0.001 0.000 0.279 411 K C -0.084 176.445 176.600 -0.119 0.000 1.027 411 K CA -0.190 55.933 56.287 -0.274 0.000 0.969 411 K CB 0.625 32.804 32.500 -0.535 0.000 0.954 411 K HN 0.462 nan 8.250 nan 0.000 0.474 412 I N 4.336 124.924 120.570 0.029 0.000 2.545 412 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 412 I C -2.369 173.873 176.117 0.207 0.000 1.040 412 I CA -3.064 58.281 61.300 0.074 0.000 1.068 412 I CB 1.616 39.613 38.000 -0.004 0.000 1.251 412 I HN 0.175 nan 8.210 nan 0.000 0.424 413 P HA 0.032 nan 4.420 nan 0.000 0.265 413 P C 1.005 178.241 177.300 -0.105 0.000 1.193 413 P CA 0.166 63.244 63.100 -0.036 0.000 0.765 413 P CB 0.512 32.188 31.700 -0.040 0.000 0.823 414 S N 1.838 117.411 115.700 -0.212 0.000 2.400 414 S HA -0.200 4.269 4.470 -0.001 0.000 0.232 414 S C 1.780 176.283 174.600 -0.162 0.000 1.025 414 S CA 1.662 59.755 58.200 -0.178 0.000 0.993 414 S CB -1.539 61.535 63.200 -0.211 0.000 0.808 414 S HN 0.533 nan 8.310 nan 0.000 0.478 415 S N 0.414 116.028 115.700 -0.143 0.000 2.469 415 S HA 0.018 4.487 4.470 -0.001 0.000 0.238 415 S C 0.957 175.511 174.600 -0.077 0.000 0.998 415 S CA 0.281 58.418 58.200 -0.105 0.000 0.957 415 S CB -0.338 62.810 63.200 -0.086 0.000 0.764 415 S HN 0.503 nan 8.310 nan 0.000 0.514 419 R N 1.531 122.140 120.500 0.182 0.000 2.481 419 R HA 0.002 4.341 4.340 -0.001 0.000 0.291 419 R C 0.656 177.066 176.300 0.183 0.000 0.934 419 R CA 2.491 58.605 56.100 0.024 0.000 1.116 419 R CB -0.123 30.161 30.300 -0.026 0.000 0.895 419 R HN 0.880 nan 8.270 nan 0.000 0.410 420 G N 2.886 111.784 108.800 0.163 0.000 2.234 420 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.235 420 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.235 420 G C -0.256 174.828 174.900 0.306 0.000 0.997 420 G CA 0.163 45.398 45.100 0.226 0.000 0.623 420 G HN 0.683 nan 8.290 nan 0.000 0.514 421 D N 0.024 120.574 120.400 0.251 0.000 2.361 421 D HA 0.489 5.128 4.640 -0.001 0.000 0.239 421 D C 0.486 176.911 176.300 0.209 0.000 1.200 421 D CA 0.196 54.307 54.000 0.186 0.000 0.915 421 D CB 1.585 42.460 40.800 0.125 0.000 1.170 421 D HN 0.243 nan 8.370 nan 0.000 0.444 422 V N 1.785 121.774 119.914 0.124 0.000 2.444 422 V HA 0.355 4.475 4.120 -0.001 0.000 0.294 422 V C 0.246 176.365 176.094 0.041 0.000 1.022 422 V CA -0.704 61.645 62.300 0.082 0.000 0.850 422 V CB 1.345 33.230 31.823 0.103 0.000 0.992 422 V HN 0.308 nan 8.190 nan 0.000 0.426 423 I N 4.939 125.446 120.570 -0.104 0.000 2.385 423 I HA 0.521 4.691 4.170 -0.001 0.000 0.294 423 I C -0.688 175.224 176.117 -0.341 0.000 0.988 423 I CA -0.077 61.154 61.300 -0.116 0.000 1.265 423 I CB 1.193 39.139 38.000 -0.090 0.000 1.388 423 I HN 0.411 nan 8.210 nan 0.000 0.480 424 F N 4.468 124.253 119.950 -0.274 0.000 2.579 424 F HA 0.603 5.130 4.527 -0.001 0.000 0.324 424 F C -0.671 174.795 175.800 -0.557 0.000 1.058 424 F CA -0.640 57.194 58.000 -0.277 0.000 0.944 424 F CB 1.710 40.514 39.000 -0.326 0.000 1.245 424 F HN 0.205 nan 8.300 nan 0.000 0.477 425 Y N 0.017 120.365 120.300 0.081 0.000 2.524 425 Y HA 0.651 5.200 4.550 -0.001 0.000 0.347 425 Y C 0.392 176.288 175.900 -0.007 0.000 1.005 425 Y CA -1.023 57.105 58.100 0.046 0.000 1.025 425 Y CB 2.182 40.733 38.460 0.152 0.000 1.275 425 Y HN 0.885 nan 8.280 nan 0.000 0.460 426 G N 2.095 110.912 108.800 0.028 0.000 2.746 426 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.685 426 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.685 426 G C -3.205 171.465 174.900 -0.383 0.000 1.350 426 G CA -1.478 43.454 45.100 -0.279 0.000 0.837 426 G HN 0.440 nan 8.290 nan 0.000 0.564 427 P HA 0.171 nan 4.420 nan 0.000 0.264 427 P C 0.537 177.709 177.300 -0.213 0.000 1.193 427 P CA 0.744 63.637 63.100 -0.344 0.000 0.763 427 P CB -0.219 31.282 31.700 -0.332 0.000 0.810 428 N N 1.929 120.513 118.700 -0.193 0.000 2.708 428 N HA -0.229 4.510 4.740 -0.001 0.000 0.251 428 N C 0.851 176.140 175.510 -0.368 0.000 1.123 428 N CA 0.689 53.649 53.050 -0.150 0.000 0.739 428 N CB -1.788 36.700 38.487 0.002 0.000 1.113 428 N HN 0.855 nan 8.380 nan 0.000 0.561 429 G N -0.678 107.801 108.800 -0.536 0.000 2.179 429 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.257 429 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.257 429 G C 0.908 175.777 174.900 -0.051 0.000 1.010 429 G CA 0.961 45.817 45.100 -0.407 0.000 0.736 429 G HN 0.956 nan 8.290 nan 0.000 0.513 430 S N -1.392 114.288 115.700 -0.033 0.000 2.489 430 S HA 0.044 4.513 4.470 -0.001 0.000 0.228 430 S C 1.841 176.607 174.600 0.277 0.000 0.995 430 S CA 1.380 59.632 58.200 0.086 0.000 0.934 430 S CB 0.108 63.454 63.200 0.243 0.000 0.771 430 S HN 0.669 nan 8.310 nan 0.000 0.522 431 Q N 0.309 120.313 119.800 0.340 0.000 2.123 431 Q HA 0.076 4.415 4.340 -0.001 0.000 0.196 431 Q C 0.121 176.384 176.000 0.438 0.000 0.958 431 Q CA 0.966 57.065 55.803 0.493 0.000 0.841 431 Q CB 0.236 29.352 28.738 0.631 0.000 0.915 431 Q HN 0.759 nan 8.270 nan 0.000 0.455 432 H N -1.866 117.355 119.070 0.252 0.000 3.037 432 H HA 0.533 5.089 4.556 -0.001 0.000 0.336 432 H C -2.134 173.298 175.328 0.174 0.000 1.323 432 H CA -0.592 55.568 56.048 0.187 0.000 1.159 432 H CB 1.883 31.704 29.762 0.099 0.000 1.882 432 H HN -0.038 nan 8.280 nan 0.000 0.535 433 V N 2.893 122.523 119.914 -0.473 0.000 2.932 433 V HA 0.777 4.897 4.120 -0.001 0.000 0.307 433 V C -1.250 174.508 176.094 -0.560 0.000 1.147 433 V CA 0.473 62.437 62.300 -0.561 0.000 0.951 433 V CB 2.010 33.438 31.823 -0.658 0.000 1.031 433 V HN 1.221 nan 8.190 nan 0.000 0.426 434 T N 3.586 117.926 114.554 -0.357 0.000 2.816 434 T HA 0.689 5.038 4.350 -0.001 0.000 0.299 434 T C -0.968 173.701 174.700 -0.052 0.000 1.230 434 T CA -0.716 61.289 62.100 -0.158 0.000 1.007 434 T CB 1.683 70.547 68.868 -0.007 0.000 1.289 434 T HN 0.603 nan 8.240 nan 0.000 0.508 435 I N 2.145 122.737 120.570 0.035 0.000 2.339 435 I HA 0.325 4.494 4.170 -0.001 0.000 0.290 435 I C -0.725 175.489 176.117 0.163 0.000 0.994 435 I CA -1.070 60.300 61.300 0.115 0.000 1.191 435 I CB 1.086 39.140 38.000 0.091 0.000 1.343 435 I HN 0.639 nan 8.210 nan 0.000 0.458 436 Y N 6.733 127.065 120.300 0.053 0.000 2.526 436 Y HA 0.152 4.702 4.550 -0.001 0.000 0.330 436 Y C 0.501 176.432 175.900 0.052 0.000 1.156 436 Y CA -0.067 58.063 58.100 0.051 0.000 1.419 436 Y CB 0.767 39.258 38.460 0.051 0.000 1.250 436 Y HN 0.481 nan 8.280 nan 0.000 0.540 437 L N 5.207 126.170 121.223 -0.433 0.000 2.693 437 L HA 0.345 4.684 4.340 -0.001 0.000 0.235 437 L C 1.041 177.556 176.870 -0.593 0.000 1.127 437 L CA 0.296 54.909 54.840 -0.378 0.000 0.914 437 L CB -0.571 41.379 42.059 -0.182 0.000 1.193 437 L HN 1.000 nan 8.230 nan 0.000 0.502 438 G N 0.320 108.286 108.800 -1.389 0.000 2.795 438 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.664 438 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.664 438 G C 0.112 174.784 174.900 -0.379 0.000 1.381 438 G CA -0.387 44.193 45.100 -0.866 0.000 0.853 438 G HN 0.324 nan 8.290 nan 0.000 0.545 439 N N -0.735 117.927 118.700 -0.063 0.000 2.721 439 N HA -0.140 4.600 4.740 -0.001 0.000 0.249 439 N C 1.684 177.252 175.510 0.097 0.000 1.072 439 N CA 2.878 55.947 53.050 0.031 0.000 0.710 439 N CB -1.254 37.226 38.487 -0.011 0.000 0.993 439 N HN 2.631 nan 8.380 nan 0.000 0.547 440 G N -0.980 107.978 108.800 0.262 0.000 2.203 440 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.263 440 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.263 440 G C 0.059 175.105 174.900 0.243 0.000 1.012 440 G CA 1.126 46.401 45.100 0.292 0.000 0.749 440 G HN 0.611 nan 8.290 nan 0.000 0.512 444 E N 3.987 124.213 120.200 0.043 0.000 2.392 444 E HA 0.844 5.193 4.350 -0.001 0.000 0.279 444 E C -1.597 175.073 176.600 0.117 0.000 0.964 444 E CA -1.006 55.437 56.400 0.072 0.000 0.777 444 E CB 2.017 31.817 29.700 0.167 0.000 1.249 444 E HN 0.828 nan 8.360 nan 0.000 0.449 445 A N 2.877 125.805 122.820 0.180 0.000 2.341 445 A HA 0.455 4.775 4.320 -0.001 0.000 0.326 445 A C -2.027 175.860 177.584 0.506 0.000 1.402 445 A CA -1.490 50.746 52.037 0.332 0.000 0.957 445 A CB 0.420 19.599 19.000 0.298 0.000 1.151 445 A HN 0.588 nan 8.150 nan 0.000 0.533 446 P HA 0.130 nan 4.420 nan 0.000 0.213 446 P C -0.076 176.998 177.300 -0.376 0.000 1.156 446 P CA 0.933 64.049 63.100 0.027 0.000 0.884 446 P CB 0.472 32.152 31.700 -0.034 0.000 0.774 447 D N -2.599 117.344 120.400 -0.762 0.000 2.710 447 D HA 0.161 4.800 4.640 -0.001 0.000 0.276 447 D C -1.140 174.630 176.300 -0.884 0.000 1.267 447 D CA -0.709 52.684 54.000 -1.011 0.000 0.772 447 D CB 1.465 42.013 40.800 -0.421 0.000 1.299 447 D HN -0.332 nan 8.370 nan 0.000 0.421 448 V N 1.463 121.073 119.914 -0.508 0.000 2.720 448 V HA 0.358 4.478 4.120 -0.001 0.000 0.307 448 V C 1.805 177.883 176.094 -0.027 0.000 1.071 448 V CA 1.944 64.214 62.300 -0.051 0.000 1.199 448 V CB 0.562 32.400 31.823 0.025 0.000 0.900 448 V HN 0.967 nan 8.190 nan 0.000 0.494 449 G N 3.539 112.380 108.800 0.067 0.000 2.205 449 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.261 449 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.261 449 G C -0.007 174.917 174.900 0.040 0.000 0.980 449 G CA 0.418 45.544 45.100 0.042 0.000 0.632 449 G HN 0.547 nan 8.290 nan 0.000 0.533 450 L N -0.931 120.319 121.223 0.046 0.000 2.421 450 L HA 0.801 5.141 4.340 -0.001 0.000 0.267 450 L C 0.612 177.557 176.870 0.124 0.000 1.036 450 L CA -1.155 53.716 54.840 0.051 0.000 0.829 450 L CB 1.241 43.299 42.059 -0.002 0.000 1.437 450 L HN 0.020 nan 8.230 nan 0.000 0.488 451 K N -0.702 119.766 120.400 0.112 0.000 2.400 451 K HA 0.471 4.791 4.320 -0.001 0.000 0.246 451 K C -1.307 175.377 176.600 0.141 0.000 0.995 451 K CA -0.982 55.386 56.287 0.135 0.000 0.840 451 K CB 2.327 34.881 32.500 0.090 0.000 1.293 451 K HN 0.109 nan 8.250 nan 0.000 0.445 452 V N 2.838 122.845 119.914 0.155 0.000 2.681 452 V HA -0.083 4.037 4.120 -0.001 0.000 0.306 452 V C 0.302 176.441 176.094 0.075 0.000 1.077 452 V CA 0.761 63.131 62.300 0.117 0.000 1.224 452 V CB -0.712 31.164 31.823 0.088 0.000 0.879 452 V HN 0.796 nan 8.190 nan 0.000 0.494 453 R N 2.834 123.372 120.500 0.063 0.000 2.710 453 R HA 0.752 5.091 4.340 -0.001 0.000 0.270 453 R C -2.008 174.316 176.300 0.040 0.000 1.021 453 R CA -1.010 55.119 56.100 0.047 0.000 0.889 453 R CB 1.741 32.070 30.300 0.049 0.000 1.243 453 R HN 0.255 nan 8.270 nan 0.000 0.464 454 V N 1.056 120.989 119.914 0.031 0.000 2.465 454 V HA 0.742 4.861 4.120 -0.001 0.000 0.279 454 V C -0.007 176.111 176.094 0.040 0.000 1.045 454 V CA -0.006 62.313 62.300 0.032 0.000 0.938 454 V CB 0.971 32.805 31.823 0.018 0.000 0.986 454 V HN 0.945 nan 8.190 nan 0.000 0.467 455 A N 6.457 129.309 122.820 0.054 0.000 2.556 455 A HA 0.943 5.262 4.320 -0.001 0.000 0.294 455 A C -3.029 174.598 177.584 0.073 0.000 1.091 455 A CA -1.685 50.384 52.037 0.055 0.000 0.704 455 A CB 1.749 20.780 19.000 0.052 0.000 1.300 455 A HN 0.627 nan 8.150 nan 0.000 0.406 456 P HA 0.279 nan 4.420 nan 0.000 0.269 456 P C -0.204 177.162 177.300 0.109 0.000 1.209 456 P CA -0.154 62.996 63.100 0.084 0.000 0.776 456 P CB 0.421 32.158 31.700 0.062 0.000 0.876 457 V N 4.266 124.265 119.914 0.142 0.000 2.694 457 V HA -0.019 4.100 4.120 -0.001 0.000 0.306 457 V C 1.117 177.289 176.094 0.131 0.000 1.054 457 V CA 0.589 62.983 62.300 0.156 0.000 1.161 457 V CB -0.399 31.502 31.823 0.131 0.000 0.916 457 V HN 0.463 nan 8.190 nan 0.000 0.490 458 R N 2.459 123.070 120.500 0.184 0.000 2.514 458 R HA 0.447 4.786 4.340 -0.001 0.000 0.301 458 R C 0.739 177.199 176.300 0.266 0.000 0.962 458 R CA -0.038 56.165 56.100 0.172 0.000 0.882 458 R CB 1.573 31.933 30.300 0.099 0.000 1.143 458 R HN 0.865 nan 8.270 nan 0.000 0.452 459 T N -2.062 112.592 114.554 0.167 0.000 3.001 459 T HA 0.196 4.545 4.350 -0.001 0.000 0.251 459 T C 0.875 175.660 174.700 0.142 0.000 1.040 459 T CA -0.212 61.962 62.100 0.124 0.000 0.985 459 T CB 0.476 69.366 68.868 0.036 0.000 1.011 459 T HN 0.542 nan 8.240 nan 0.000 0.509 460 A N 1.314 124.229 122.820 0.159 0.000 2.524 460 A HA 0.587 4.906 4.320 -0.001 0.000 0.250 460 A C 1.284 179.006 177.584 0.230 0.000 1.078 460 A CA 0.313 52.435 52.037 0.142 0.000 0.761 460 A CB -1.270 17.794 19.000 0.107 0.000 1.012 460 A HN 1.599 nan 8.150 nan 0.000 0.500 464 P HA 0.177 nan 4.420 nan 0.000 0.237 464 P C -0.611 176.289 177.300 -0.667 0.000 1.178 464 P CA 0.571 63.452 63.100 -0.365 0.000 0.766 464 P CB -0.250 31.220 31.700 -0.382 0.000 0.876 465 Y N -0.604 119.710 120.300 0.024 0.000 2.462 465 Y HA 0.356 4.905 4.550 -0.001 0.000 0.346 465 Y C 0.740 176.685 175.900 0.075 0.000 0.976 465 Y CA -1.476 56.632 58.100 0.014 0.000 1.044 465 Y CB 1.805 40.242 38.460 -0.038 0.000 1.230 465 Y HN -0.306 nan 8.280 nan 0.000 0.455 466 V N -0.040 119.967 119.914 0.154 0.000 3.134 466 V HA 0.794 4.913 4.120 -0.001 0.000 0.313 466 V C -0.579 175.563 176.094 0.081 0.000 1.069 466 V CA -0.912 61.482 62.300 0.156 0.000 1.048 466 V CB 1.482 33.334 31.823 0.049 0.000 1.119 466 V HN 0.481 nan 8.190 nan 0.000 0.461 467 V N 2.229 122.179 119.914 0.061 0.000 2.459 467 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 467 V C 0.080 175.957 176.094 -0.361 0.000 1.029 467 V CA -0.619 61.542 62.300 -0.232 0.000 0.874 467 V CB 1.464 33.076 31.823 -0.351 0.000 0.985 467 V HN 1.004 nan 8.190 nan 0.000 0.438 468 R N 2.680 122.951 120.500 -0.382 0.000 2.295 468 R HA 0.402 4.741 4.340 -0.001 0.000 0.324 468 R C -0.606 175.476 176.300 -0.364 0.000 0.968 468 R CA -0.331 55.597 56.100 -0.288 0.000 0.837 468 R CB 0.759 30.965 30.300 -0.157 0.000 1.133 468 R HN 0.707 nan 8.270 nan 0.000 0.450 469 Y N 3.744 124.010 120.300 -0.056 0.000 2.481 469 Y HA 0.316 4.865 4.550 -0.001 0.000 0.258 469 Y C 0.240 176.169 175.900 0.048 0.000 1.103 469 Y CA -0.010 58.040 58.100 -0.083 0.000 1.287 469 Y CB 0.723 38.992 38.460 -0.319 0.000 1.108 469 Y HN 0.339 nan 8.280 nan 0.000 0.529 470 I N 1.029 121.745 120.570 0.243 0.000 2.468 470 I HA 0.221 4.391 4.170 -0.001 0.000 0.285 470 I C -0.784 175.424 176.117 0.152 0.000 1.039 470 I CA -0.882 60.565 61.300 0.244 0.000 1.074 470 I CB 1.646 39.851 38.000 0.341 0.000 1.228 470 I HN -0.145 nan 8.210 nan 0.000 0.436 471 E N 6.676 126.947 120.200 0.118 0.000 2.331 471 E HA 0.408 4.757 4.350 -0.001 0.000 0.272 471 E C -1.173 175.519 176.600 0.153 0.000 1.036 471 E CA -0.084 56.341 56.400 0.043 0.000 0.864 471 E CB 1.765 31.486 29.700 0.035 0.000 1.035 471 E HN 0.577 nan 8.360 nan 0.000 0.408 472 Y N 0.000 120.333 120.300 0.055 0.000 2.660 472 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 472 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 472 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 472 Y HN 0.000 nan 8.280 nan 0.000 0.758