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 2v9s_1_A DATA FIRST_RESID 272 DATA SEQUENCE HcPAAcTcSN NIVDcRGKGL TEIPTNLPET ITEIRLEQNT IKVIPPGAFS DATA SEQUENCE PYKKLRRIDL SNNQISELAP DAFQGLRSLN SLVLYGNKIT ELPKSLFEGL DATA SEQUENCE FSLQLLLLNA NKINXLRVDA FQDLHNLNLL SLYDNKLQTI AKGTFSPLRA DATA SEQUENCE IQTMHLAQNP FIcDcHLKWL ADYLHTNPIE TSGARcTSPR RLANKRIGQI DATA SEQUENCE KSKKFRc 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 272 H HA 0.000 nan 4.556 nan 0.000 0.296 272 H C 0.000 175.337 175.328 0.015 0.000 0.993 272 H CA 0.000 56.062 56.048 0.023 0.000 1.023 272 H CB 0.000 29.779 29.762 0.028 0.000 1.292 273 c N 4.641 123.309 118.600 0.113 0.000 2.273 273 c HA 0.431 4.999 4.570 -0.003 0.000 0.328 273 c C -1.943 172.165 174.090 0.031 0.000 1.275 273 c CA -1.303 55.057 56.329 0.052 0.000 1.704 273 c CB -0.053 42.485 42.510 0.046 0.000 2.326 273 c HN 0.180 nan 8.230 nan 0.000 0.517 274 P HA 0.139 nan 4.420 nan 0.000 0.265 274 P C 0.384 177.691 177.300 0.011 0.000 1.187 274 P CA 0.314 63.418 63.100 0.007 0.000 0.766 274 P CB 0.602 32.301 31.700 -0.001 0.000 0.820 275 A N 3.058 125.885 122.820 0.011 0.000 2.070 275 A HA -0.075 4.243 4.320 -0.003 0.000 0.220 275 A C 1.980 179.570 177.584 0.009 0.000 1.159 275 A CA 1.791 53.835 52.037 0.012 0.000 0.656 275 A CB -1.146 17.860 19.000 0.011 0.000 0.800 275 A HN 0.573 nan 8.150 nan 0.000 0.453 276 A N -1.543 121.282 122.820 0.007 0.000 2.123 276 A HA 0.230 4.548 4.320 -0.003 0.000 0.214 276 A C 1.110 178.698 177.584 0.007 0.000 1.152 276 A CA 0.823 52.864 52.037 0.007 0.000 0.728 276 A CB -0.607 18.397 19.000 0.006 0.000 0.814 276 A HN 0.536 nan 8.150 nan 0.000 0.464 277 c N -0.897 117.707 118.600 0.007 0.000 2.354 277 c HA 0.702 5.271 4.570 -0.003 0.000 0.381 277 c C 0.647 174.741 174.090 0.008 0.000 1.240 277 c CA -0.088 56.245 56.329 0.007 0.000 2.089 277 c CB 1.179 43.691 42.510 0.004 0.000 2.234 277 c HN 0.552 nan 8.230 nan 0.000 0.544 278 T N -1.354 113.204 114.554 0.007 0.000 2.812 278 T HA 0.615 4.963 4.350 -0.003 0.000 0.282 278 T C -0.925 173.780 174.700 0.007 0.000 0.990 278 T CA -0.446 61.659 62.100 0.008 0.000 0.960 278 T CB 0.335 69.208 68.868 0.007 0.000 0.948 278 T HN 0.765 nan 8.240 nan 0.000 0.438 279 c N 3.460 122.066 118.600 0.010 0.000 2.369 279 c HA 0.963 5.531 4.570 -0.003 0.000 0.322 279 c C 0.170 174.267 174.090 0.012 0.000 1.258 279 c CA -0.685 55.650 56.329 0.010 0.000 1.487 279 c CB 0.005 42.525 42.510 0.016 0.000 2.165 279 c HN 1.209 nan 8.230 nan 0.000 0.483 280 S N 1.409 117.115 115.700 0.010 0.000 2.552 280 S HA 0.542 5.010 4.470 -0.003 0.000 0.272 280 S C -0.682 173.924 174.600 0.009 0.000 1.150 280 S CA -0.738 57.468 58.200 0.010 0.000 0.849 280 S CB 0.374 63.579 63.200 0.008 0.000 1.113 280 S HN 0.931 nan 8.310 nan 0.000 0.458 281 N N 2.369 121.075 118.700 0.011 0.000 2.721 281 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 281 N C -0.127 175.390 175.510 0.012 0.000 1.072 281 N CA 0.591 53.647 53.050 0.011 0.000 0.710 281 N CB -1.412 37.079 38.487 0.008 0.000 0.993 281 N HN 0.789 nan 8.380 nan 0.000 0.547 282 N N -2.544 116.166 118.700 0.015 0.000 2.909 282 N HA -0.199 4.539 4.740 -0.003 0.000 0.242 282 N C -0.578 174.936 175.510 0.006 0.000 0.975 282 N CA 1.467 54.527 53.050 0.017 0.000 0.921 282 N CB -1.118 37.383 38.487 0.023 0.000 1.112 282 N HN 0.583 nan 8.380 nan 0.000 0.581 283 I N 1.201 121.772 120.570 0.002 0.000 2.331 283 I HA 0.270 4.438 4.170 -0.003 0.000 0.292 283 I C 0.475 176.587 176.117 -0.008 0.000 0.998 283 I CA -0.754 60.543 61.300 -0.005 0.000 1.267 283 I CB 1.583 39.581 38.000 -0.003 0.000 1.386 283 I HN -0.290 nan 8.210 nan 0.000 0.476 284 V N 5.234 125.136 119.914 -0.020 0.000 2.350 284 V HA 0.218 4.336 4.120 -0.003 0.000 0.276 284 V C -0.356 175.731 176.094 -0.011 0.000 1.028 284 V CA -0.261 62.027 62.300 -0.020 0.000 0.860 284 V CB 1.466 33.263 31.823 -0.044 0.000 0.990 284 V HN 0.629 nan 8.190 nan 0.000 0.453 285 D N 3.912 124.309 120.400 -0.004 0.000 2.461 285 D HA 0.356 4.994 4.640 -0.003 0.000 0.240 285 D C -0.163 176.138 176.300 0.003 0.000 1.094 285 D CA -0.270 53.730 54.000 0.000 0.000 0.868 285 D CB 1.274 42.075 40.800 0.001 0.000 1.062 285 D HN 0.532 nan 8.370 nan 0.000 0.530 286 c N 4.538 123.141 118.600 0.005 0.000 2.638 286 c HA 0.308 4.876 4.570 -0.003 0.000 0.282 286 c C 0.891 174.985 174.090 0.008 0.000 1.473 286 c CA -0.724 55.610 56.329 0.007 0.000 1.781 286 c CB -1.441 41.075 42.510 0.010 0.000 2.780 286 c HN 0.481 nan 8.230 nan 0.000 0.531 287 R N 1.576 122.080 120.500 0.006 0.000 2.458 287 R HA 0.340 4.678 4.340 -0.003 0.000 0.303 287 R C 1.082 177.387 176.300 0.008 0.000 1.013 287 R CA 1.420 57.523 56.100 0.006 0.000 1.026 287 R CB -0.086 30.218 30.300 0.007 0.000 0.948 287 R HN 0.644 nan 8.270 nan 0.000 0.417 288 G N 4.540 113.345 108.800 0.008 0.000 2.372 288 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.297 288 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.297 288 G C -0.078 174.828 174.900 0.009 0.000 1.005 288 G CA 0.230 45.336 45.100 0.010 0.000 1.173 288 G HN 0.619 nan 8.290 nan 0.000 0.511 289 K N -0.157 120.248 120.400 0.009 0.000 2.646 289 K HA 0.408 4.726 4.320 -0.003 0.000 0.206 289 K C 1.571 178.176 176.600 0.008 0.000 1.069 289 K CA 0.003 56.295 56.287 0.008 0.000 1.067 289 K CB 0.512 33.016 32.500 0.008 0.000 0.807 289 K HN 1.458 nan 8.250 nan 0.000 0.482 290 G N 1.499 110.304 108.800 0.008 0.000 2.166 290 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.260 290 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.260 290 G C 0.231 175.135 174.900 0.007 0.000 0.986 290 G CA 0.160 45.265 45.100 0.008 0.000 0.683 290 G HN 0.298 nan 8.290 nan 0.000 0.527 291 L N 0.665 121.893 121.223 0.008 0.000 2.490 291 L HA 0.279 4.617 4.340 -0.003 0.000 0.274 291 L C 1.929 178.803 176.870 0.008 0.000 1.201 291 L CA 0.931 55.775 54.840 0.007 0.000 0.869 291 L CB 0.573 42.638 42.059 0.010 0.000 1.123 291 L HN 0.391 nan 8.230 nan 0.000 0.484 292 T N -1.921 112.635 114.554 0.004 0.000 3.023 292 T HA 0.170 4.518 4.350 -0.003 0.000 0.253 292 T C 0.229 174.929 174.700 0.000 0.000 1.038 292 T CA -0.302 61.799 62.100 0.003 0.000 0.962 292 T CB 0.167 69.036 68.868 0.001 0.000 1.018 292 T HN 0.765 nan 8.240 nan 0.000 0.521 293 E N 0.462 120.661 120.200 -0.003 0.000 2.430 293 E HA 0.503 4.851 4.350 -0.003 0.000 0.279 293 E C -1.345 175.248 176.600 -0.012 0.000 1.003 293 E CA -1.281 55.112 56.400 -0.011 0.000 0.801 293 E CB 0.920 30.607 29.700 -0.022 0.000 1.313 293 E HN 0.133 nan 8.360 nan 0.000 0.459 294 I N 2.566 123.119 120.570 -0.028 0.000 2.662 294 I HA 0.084 4.253 4.170 -0.003 0.000 0.285 294 I C -1.742 174.343 176.117 -0.054 0.000 1.161 294 I CA -1.379 59.894 61.300 -0.046 0.000 1.415 294 I CB -0.067 37.846 38.000 -0.144 0.000 1.385 294 I HN 0.350 nan 8.210 nan 0.000 0.552 295 P HA 0.076 nan 4.420 nan 0.000 0.269 295 P C -0.304 176.972 177.300 -0.039 0.000 1.209 295 P CA -0.176 62.904 63.100 -0.034 0.000 0.776 295 P CB 0.519 32.203 31.700 -0.025 0.000 0.876 296 T N -1.976 112.557 114.554 -0.034 0.000 2.922 296 T HA 0.310 4.658 4.350 -0.003 0.000 0.281 296 T C 0.334 175.016 174.700 -0.029 0.000 1.005 296 T CA -0.921 61.168 62.100 -0.019 0.000 0.982 296 T CB 0.081 68.926 68.868 -0.039 0.000 1.158 296 T HN 0.398 nan 8.240 nan 0.000 0.566 297 N N 0.083 118.768 118.700 -0.025 0.000 2.678 297 N HA -0.143 4.595 4.740 -0.003 0.000 0.268 297 N C -0.776 174.600 175.510 -0.224 0.000 1.010 297 N CA 0.278 53.253 53.050 -0.126 0.000 0.784 297 N CB -1.636 36.730 38.487 -0.203 0.000 0.905 297 N HN 0.633 nan 8.380 nan 0.000 0.552 298 L N 0.458 121.681 121.223 -0.000 0.000 2.431 298 L HA 0.596 4.934 4.340 -0.003 0.000 0.260 298 L C -1.493 175.455 176.870 0.130 0.000 1.098 298 L CA -2.150 52.674 54.840 -0.028 0.000 0.800 298 L CB 0.414 42.365 42.059 -0.181 0.000 1.210 298 L HN 0.135 nan 8.230 nan 0.000 0.465 299 P HA 0.010 nan 4.420 nan 0.000 0.268 299 P C -0.185 177.290 177.300 0.292 0.000 1.204 299 P CA -0.192 63.080 63.100 0.286 0.000 0.768 299 P CB 0.374 32.197 31.700 0.205 0.000 0.842 300 E N 0.555 120.922 120.200 0.278 0.000 2.478 300 E HA -0.120 4.228 4.350 -0.003 0.000 0.198 300 E C 0.712 177.447 176.600 0.226 0.000 1.046 300 E CA 1.020 57.584 56.400 0.273 0.000 0.870 300 E CB -0.699 29.089 29.700 0.146 0.000 0.818 300 E HN 0.454 nan 8.360 nan 0.000 0.527 301 T N -1.074 113.583 114.554 0.171 0.000 3.107 301 T HA 0.168 4.516 4.350 -0.003 0.000 0.249 301 T C 0.911 175.673 174.700 0.103 0.000 1.096 301 T CA -0.537 61.634 62.100 0.119 0.000 1.012 301 T CB -0.256 68.662 68.868 0.084 0.000 0.977 301 T HN 0.191 nan 8.240 nan 0.000 0.527 302 I N 3.704 124.339 120.570 0.108 0.000 2.845 302 I HA -0.041 4.127 4.170 -0.003 0.000 0.296 302 I C 1.509 177.658 176.117 0.053 0.000 1.216 302 I CA 0.797 62.123 61.300 0.042 0.000 1.438 302 I CB 0.972 38.935 38.000 -0.061 0.000 1.342 302 I HN 0.417 nan 8.210 nan 0.000 0.577 303 T N 2.246 116.817 114.554 0.029 0.000 2.971 303 T HA 0.223 4.571 4.350 -0.003 0.000 0.252 303 T C 0.283 174.987 174.700 0.008 0.000 1.022 303 T CA -0.286 61.832 62.100 0.029 0.000 0.980 303 T CB 0.120 69.003 68.868 0.025 0.000 1.044 303 T HN 0.693 nan 8.240 nan 0.000 0.501 304 E N 0.105 120.302 120.200 -0.006 0.000 2.275 304 E HA 0.586 4.934 4.350 -0.003 0.000 0.270 304 E C -1.960 174.622 176.600 -0.029 0.000 0.882 304 E CA -1.069 55.319 56.400 -0.020 0.000 0.758 304 E CB 2.068 31.758 29.700 -0.016 0.000 1.195 304 E HN 0.274 nan 8.360 nan 0.000 0.419 305 I N 3.633 124.182 120.570 -0.035 0.000 2.382 305 I HA 0.427 4.595 4.170 -0.003 0.000 0.286 305 I C -1.197 174.913 176.117 -0.013 0.000 1.002 305 I CA -0.408 60.881 61.300 -0.019 0.000 1.135 305 I CB 0.993 39.010 38.000 0.028 0.000 1.288 305 I HN 0.504 nan 8.210 nan 0.000 0.448 306 R N 6.764 127.262 120.500 -0.004 0.000 2.278 306 R HA 0.474 4.812 4.340 -0.003 0.000 0.322 306 R C -0.190 176.116 176.300 0.010 0.000 1.058 306 R CA -0.096 56.002 56.100 -0.005 0.000 0.991 306 R CB 0.666 30.962 30.300 -0.006 0.000 1.140 306 R HN 0.709 nan 8.270 nan 0.000 0.518 307 L N 2.377 123.611 121.223 0.019 0.000 3.014 307 L HA 0.161 4.499 4.340 -0.003 0.000 0.263 307 L C 0.580 177.456 176.870 0.011 0.000 1.207 307 L CA -0.210 54.651 54.840 0.035 0.000 1.017 307 L CB 0.041 42.156 42.059 0.094 0.000 1.360 307 L HN 0.541 nan 8.230 nan 0.000 0.560 308 E N 0.721 120.911 120.200 -0.017 0.000 2.390 308 E HA 0.021 4.369 4.350 -0.003 0.000 0.261 308 E C -0.417 176.170 176.600 -0.021 0.000 1.076 308 E CA -0.239 56.134 56.400 -0.044 0.000 0.905 308 E CB 0.673 30.326 29.700 -0.079 0.000 0.984 308 E HN 0.251 nan 8.360 nan 0.000 0.427 309 Q N 0.189 119.974 119.800 -0.025 0.000 2.478 309 Q HA -0.162 4.176 4.340 -0.003 0.000 0.286 309 Q C -0.443 175.560 176.000 0.005 0.000 1.299 309 Q CA 0.668 56.469 55.803 -0.003 0.000 0.826 309 Q CB -1.278 27.465 28.738 0.008 0.000 1.199 309 Q HN 0.589 nan 8.270 nan 0.000 0.451 310 N N -0.326 118.377 118.700 0.005 0.000 3.124 310 N HA 0.412 5.150 4.740 -0.003 0.000 0.350 310 N C 0.634 176.152 175.510 0.012 0.000 1.411 310 N CA 0.362 53.418 53.050 0.010 0.000 0.729 310 N CB 0.752 39.247 38.487 0.014 0.000 1.379 310 N HN 0.206 nan 8.380 nan 0.000 0.599 311 T N -1.850 112.712 114.554 0.013 0.000 3.448 311 T HA 0.455 4.803 4.350 -0.003 0.000 0.271 311 T C 0.357 175.066 174.700 0.015 0.000 1.002 311 T CA -0.365 61.744 62.100 0.014 0.000 0.995 311 T CB -1.135 67.740 68.868 0.012 0.000 1.153 311 T HN 0.265 nan 8.240 nan 0.000 0.510 312 I N 1.830 122.413 120.570 0.020 0.000 2.710 312 I HA 0.168 4.336 4.170 -0.003 0.000 0.286 312 I C 1.345 177.477 176.117 0.025 0.000 1.181 312 I CA 0.095 61.409 61.300 0.024 0.000 1.430 312 I CB 0.865 38.889 38.000 0.040 0.000 1.367 312 I HN 0.237 nan 8.210 nan 0.000 0.577 313 K N 3.796 124.207 120.400 0.018 0.000 2.399 313 K HA 0.289 4.607 4.320 -0.003 0.000 0.196 313 K C -0.519 176.091 176.600 0.016 0.000 1.117 313 K CA 0.304 56.601 56.287 0.017 0.000 0.965 313 K CB 0.841 33.347 32.500 0.009 0.000 0.983 313 K HN 0.350 nan 8.250 nan 0.000 0.531 314 V N 2.591 122.510 119.914 0.009 0.000 2.588 314 V HA 0.297 4.415 4.120 -0.003 0.000 0.304 314 V C -1.018 175.072 176.094 -0.007 0.000 1.042 314 V CA -0.880 61.417 62.300 -0.003 0.000 0.877 314 V CB 2.062 33.874 31.823 -0.019 0.000 0.996 314 V HN 0.080 nan 8.190 nan 0.000 0.425 315 I N 7.301 127.865 120.570 -0.009 0.000 2.306 315 I HA 0.370 4.538 4.170 -0.003 0.000 0.288 315 I C -2.113 173.945 176.117 -0.098 0.000 1.036 315 I CA -2.543 58.735 61.300 -0.036 0.000 1.221 315 I CB 1.075 39.084 38.000 0.015 0.000 1.385 315 I HN 0.383 nan 8.210 nan 0.000 0.472 316 P HA 0.312 nan 4.420 nan 0.000 0.276 316 P C -2.688 174.528 177.300 -0.140 0.000 1.252 316 P CA -1.908 61.122 63.100 -0.118 0.000 0.802 316 P CB -0.348 31.284 31.700 -0.113 0.000 1.035 317 P HA -0.024 nan 4.420 nan 0.000 0.261 317 P C 0.941 178.169 177.300 -0.120 0.000 1.173 317 P CA 1.462 64.496 63.100 -0.109 0.000 0.760 317 P CB -0.487 31.164 31.700 -0.082 0.000 0.783 318 G N 3.635 112.365 108.800 -0.117 0.000 2.416 318 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.301 318 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.301 318 G C 1.294 176.116 174.900 -0.130 0.000 0.985 318 G CA 0.439 45.480 45.100 -0.100 0.000 0.934 318 G HN 0.671 nan 8.290 nan 0.000 0.513 319 A N -0.653 122.046 122.820 -0.202 0.000 1.903 319 A HA 0.026 4.344 4.320 -0.003 0.000 0.219 319 A C 1.813 179.142 177.584 -0.426 0.000 1.191 319 A CA 2.093 53.902 52.037 -0.380 0.000 0.638 319 A CB -0.312 18.340 19.000 -0.579 0.000 0.823 319 A HN 0.845 nan 8.150 nan 0.000 0.451 320 F N -0.958 119.032 119.950 0.067 0.000 2.678 320 F HA 0.182 4.708 4.527 -0.003 0.000 0.305 320 F C 2.213 178.091 175.800 0.130 0.000 1.090 320 F CA 0.380 58.524 58.000 0.240 0.000 1.272 320 F CB 0.204 39.386 39.000 0.302 0.000 1.060 320 F HN 0.044 nan 8.300 nan 0.000 0.576 321 S N 1.111 116.869 115.700 0.097 0.000 2.399 321 S HA -0.109 4.359 4.470 -0.003 0.000 0.231 321 S C -0.639 173.898 174.600 -0.105 0.000 1.022 321 S CA 1.238 59.448 58.200 0.018 0.000 0.983 321 S CB -0.946 62.241 63.200 -0.022 0.000 0.803 321 S HN 0.232 nan 8.310 nan 0.000 0.480 322 P HA -0.042 nan 4.420 nan 0.000 0.228 322 P C -0.419 176.576 177.300 -0.508 0.000 1.151 322 P CA 0.888 63.664 63.100 -0.540 0.000 0.770 322 P CB -0.093 31.080 31.700 -0.878 0.000 0.786 323 Y N -0.730 119.630 120.300 0.099 0.000 2.836 323 Y HA 0.293 4.842 4.550 -0.003 0.000 0.359 323 Y C 1.234 177.200 175.900 0.109 0.000 1.060 323 Y CA -0.686 57.479 58.100 0.109 0.000 1.161 323 Y CB 0.493 39.041 38.460 0.148 0.000 1.225 323 Y HN -0.200 nan 8.280 nan 0.000 0.621 324 K N 0.506 121.004 120.400 0.162 0.000 2.487 324 K HA 0.031 4.349 4.320 -0.003 0.000 0.192 324 K C 0.888 177.561 176.600 0.121 0.000 1.027 324 K CA 0.500 56.863 56.287 0.128 0.000 1.054 324 K CB 0.222 32.772 32.500 0.083 0.000 0.824 324 K HN 0.479 nan 8.250 nan 0.000 0.510 325 K N 0.940 121.422 120.400 0.137 0.000 2.404 325 K HA 0.166 4.484 4.320 -0.003 0.000 0.194 325 K C 0.245 176.903 176.600 0.097 0.000 1.023 325 K CA -0.100 56.250 56.287 0.105 0.000 1.094 325 K CB 0.195 32.753 32.500 0.096 0.000 0.841 325 K HN 0.084 nan 8.250 nan 0.000 0.523 326 L N 1.468 122.765 121.223 0.124 0.000 2.499 326 L HA -0.004 4.334 4.340 -0.003 0.000 0.273 326 L C 1.377 178.272 176.870 0.042 0.000 1.195 326 L CA 0.430 55.321 54.840 0.086 0.000 0.882 326 L CB 0.425 42.555 42.059 0.118 0.000 1.133 326 L HN 0.147 nan 8.230 nan 0.000 0.483 327 R N 1.944 122.451 120.500 0.012 0.000 2.342 327 R HA 0.238 4.576 4.340 -0.003 0.000 0.204 327 R C 0.426 176.702 176.300 -0.039 0.000 0.882 327 R CA -0.162 55.934 56.100 -0.007 0.000 1.041 327 R CB 0.683 30.983 30.300 -0.000 0.000 1.188 327 R HN 0.464 nan 8.270 nan 0.000 0.598 328 R N 1.222 121.693 120.500 -0.048 0.000 2.538 328 R HA 0.435 4.773 4.340 -0.003 0.000 0.292 328 R C -1.523 174.713 176.300 -0.106 0.000 1.008 328 R CA -0.411 55.644 56.100 -0.075 0.000 0.896 328 R CB 1.395 31.664 30.300 -0.052 0.000 1.187 328 R HN -0.032 nan 8.270 nan 0.000 0.440 329 I N 2.955 123.425 120.570 -0.166 0.000 2.389 329 I HA 0.217 4.385 4.170 -0.003 0.000 0.288 329 I C -0.657 175.361 176.117 -0.165 0.000 0.999 329 I CA -0.647 60.521 61.300 -0.219 0.000 1.129 329 I CB 1.992 39.738 38.000 -0.424 0.000 1.288 329 I HN 0.376 nan 8.210 nan 0.000 0.444 330 D N 7.355 127.689 120.400 -0.110 0.000 2.441 330 D HA 0.363 5.001 4.640 -0.003 0.000 0.231 330 D C -0.002 176.253 176.300 -0.076 0.000 1.073 330 D CA -0.150 53.793 54.000 -0.094 0.000 0.850 330 D CB 1.559 42.319 40.800 -0.067 0.000 1.062 330 D HN 0.454 nan 8.370 nan 0.000 0.524 331 L N 2.541 123.711 121.223 -0.087 0.000 3.014 331 L HA 0.111 4.449 4.340 -0.003 0.000 0.263 331 L C 0.938 177.738 176.870 -0.117 0.000 1.207 331 L CA -0.242 54.577 54.840 -0.034 0.000 1.017 331 L CB 0.339 42.438 42.059 0.067 0.000 1.360 331 L HN 0.255 nan 8.230 nan 0.000 0.560 332 S N -0.750 114.783 115.700 -0.278 0.000 2.585 332 S HA 0.125 4.593 4.470 -0.003 0.000 0.273 332 S C 0.743 175.168 174.600 -0.291 0.000 1.339 332 S CA -0.420 57.469 58.200 -0.520 0.000 1.028 332 S CB 0.573 62.937 63.200 -1.393 0.000 0.906 332 S HN 0.441 nan 8.310 nan 0.000 0.528 333 N N 1.789 120.360 118.700 -0.215 0.000 2.727 333 N HA -0.141 4.598 4.740 -0.003 0.000 0.251 333 N C -0.611 174.883 175.510 -0.026 0.000 1.040 333 N CA 0.731 53.747 53.050 -0.057 0.000 0.712 333 N CB -1.684 36.799 38.487 -0.007 0.000 0.912 333 N HN 0.727 nan 8.380 nan 0.000 0.545 334 N N 0.273 118.963 118.700 -0.016 0.000 3.178 334 N HA 0.302 5.040 4.740 -0.003 0.000 0.352 334 N C 0.183 175.705 175.510 0.020 0.000 1.423 334 N CA -0.348 52.706 53.050 0.007 0.000 0.698 334 N CB 0.473 38.969 38.487 0.015 0.000 1.400 334 N HN 0.159 nan 8.380 nan 0.000 0.586 335 Q N 0.623 120.438 119.800 0.025 0.000 2.144 335 Q HA 0.419 4.757 4.340 -0.003 0.000 0.305 335 Q C -0.844 175.175 176.000 0.031 0.000 0.876 335 Q CA -0.161 55.658 55.803 0.027 0.000 1.130 335 Q CB 0.429 29.180 28.738 0.021 0.000 1.267 335 Q HN 0.427 nan 8.270 nan 0.000 0.433 336 I N 1.470 122.064 120.570 0.041 0.000 2.505 336 I HA -0.055 4.113 4.170 -0.003 0.000 0.287 336 I C 1.117 177.261 176.117 0.046 0.000 1.104 336 I CA 0.472 61.801 61.300 0.048 0.000 1.387 336 I CB 0.902 38.946 38.000 0.072 0.000 1.404 336 I HN 0.242 nan 8.210 nan 0.000 0.528 337 S N 3.204 118.924 115.700 0.034 0.000 2.540 337 S HA 0.183 4.651 4.470 -0.003 0.000 0.222 337 S C 0.285 174.898 174.600 0.022 0.000 1.008 337 S CA -0.479 57.738 58.200 0.029 0.000 0.939 337 S CB 0.160 63.372 63.200 0.020 0.000 0.865 337 S HN 0.692 nan 8.310 nan 0.000 0.499 338 E N 0.659 120.870 120.200 0.018 0.000 2.260 338 E HA 0.613 4.961 4.350 -0.003 0.000 0.266 338 E C -1.812 174.787 176.600 -0.001 0.000 0.887 338 E CA -0.685 55.717 56.400 0.003 0.000 0.777 338 E CB 1.279 30.975 29.700 -0.008 0.000 1.205 338 E HN 0.287 nan 8.360 nan 0.000 0.414 339 L N 3.567 124.781 121.223 -0.014 0.000 2.349 339 L HA 0.660 4.998 4.340 -0.003 0.000 0.278 339 L C 0.012 176.832 176.870 -0.084 0.000 0.996 339 L CA -0.887 53.926 54.840 -0.044 0.000 0.825 339 L CB 1.884 43.934 42.059 -0.016 0.000 1.243 339 L HN 0.699 nan 8.230 nan 0.000 0.412 340 A N 4.965 127.718 122.820 -0.112 0.000 2.531 340 A HA 0.320 4.638 4.320 -0.003 0.000 0.236 340 A C -1.547 175.950 177.584 -0.145 0.000 1.062 340 A CA -0.728 51.238 52.037 -0.118 0.000 0.760 340 A CB -0.132 18.794 19.000 -0.123 0.000 0.995 340 A HN 0.632 nan 8.150 nan 0.000 0.501 341 P HA -0.081 nan 4.420 nan 0.000 0.221 341 P C 0.235 177.470 177.300 -0.108 0.000 1.150 341 P CA 1.358 64.390 63.100 -0.113 0.000 0.800 341 P CB -0.027 31.624 31.700 -0.083 0.000 0.787 342 D N -1.049 119.289 120.400 -0.103 0.000 2.460 342 D HA 0.211 4.849 4.640 -0.003 0.000 0.229 342 D C 1.425 177.648 176.300 -0.129 0.000 1.170 342 D CA -0.417 53.534 54.000 -0.081 0.000 0.827 342 D CB -0.673 40.094 40.800 -0.055 0.000 0.973 342 D HN 0.005 nan 8.370 nan 0.000 0.496 343 A N 0.219 122.873 122.820 -0.277 0.000 1.948 343 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 343 A C 1.160 178.483 177.584 -0.436 0.000 1.177 343 A CA 0.890 52.633 52.037 -0.491 0.000 0.636 343 A CB -0.756 17.695 19.000 -0.915 0.000 0.815 343 A HN 0.348 nan 8.150 nan 0.000 0.449 344 F N -0.753 119.283 119.950 0.144 0.000 2.735 344 F HA 0.292 4.817 4.527 -0.003 0.000 0.304 344 F C 0.641 176.499 175.800 0.096 0.000 1.119 344 F CA -0.560 57.532 58.000 0.154 0.000 1.280 344 F CB 0.089 39.170 39.000 0.135 0.000 0.994 344 F HN 0.148 nan 8.300 nan 0.000 0.520 345 Q N 1.099 120.995 119.800 0.160 0.000 2.274 345 Q HA 0.334 4.672 4.340 -0.003 0.000 0.280 345 Q C 1.302 177.361 176.000 0.099 0.000 1.047 345 Q CA 1.196 57.059 55.803 0.100 0.000 0.907 345 Q CB 0.728 29.491 28.738 0.041 0.000 1.171 345 Q HN 0.698 nan 8.270 nan 0.000 0.381 346 G N 3.401 112.254 108.800 0.087 0.000 2.176 346 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.253 346 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.253 346 G C 0.176 175.137 174.900 0.101 0.000 0.979 346 G CA 0.129 45.280 45.100 0.084 0.000 0.641 346 G HN 0.618 nan 8.290 nan 0.000 0.530 347 L N 0.989 122.285 121.223 0.123 0.000 2.437 347 L HA 0.297 4.635 4.340 -0.003 0.000 0.243 347 L C 2.008 178.928 176.870 0.082 0.000 1.346 347 L CA -0.271 54.641 54.840 0.120 0.000 1.233 347 L CB 0.038 42.190 42.059 0.154 0.000 1.436 347 L HN 0.214 nan 8.230 nan 0.000 0.416 348 R N -0.243 120.312 120.500 0.091 0.000 2.280 348 R HA -0.044 4.294 4.340 -0.003 0.000 0.207 348 R C 1.451 177.811 176.300 0.100 0.000 1.043 348 R CA 0.687 56.854 56.100 0.111 0.000 1.006 348 R CB 0.336 30.729 30.300 0.154 0.000 0.885 348 R HN 0.425 nan 8.270 nan 0.000 0.467 349 S N 0.091 115.837 115.700 0.076 0.000 2.524 349 S HA 0.079 4.547 4.470 -0.003 0.000 0.215 349 S C 0.041 174.662 174.600 0.035 0.000 0.986 349 S CA -0.531 57.705 58.200 0.059 0.000 0.911 349 S CB 0.297 63.531 63.200 0.057 0.000 0.805 349 S HN 0.144 nan 8.310 nan 0.000 0.501 350 L N 3.460 124.698 121.223 0.025 0.000 2.584 350 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 350 L C 0.645 177.492 176.870 -0.038 0.000 1.195 350 L CA 0.533 55.363 54.840 -0.017 0.000 0.920 350 L CB 0.247 42.283 42.059 -0.039 0.000 1.173 350 L HN -0.016 nan 8.230 nan 0.000 0.489 351 N N 1.319 119.991 118.700 -0.048 0.000 2.454 351 N HA 0.084 4.822 4.740 -0.003 0.000 0.177 351 N C -0.434 175.023 175.510 -0.088 0.000 1.049 351 N CA 0.759 53.777 53.050 -0.054 0.000 0.887 351 N CB 0.269 38.734 38.487 -0.036 0.000 1.095 351 N HN 0.688 nan 8.380 nan 0.000 0.446 352 S N 0.312 115.950 115.700 -0.104 0.000 2.547 352 S HA 0.584 5.053 4.470 -0.003 0.000 0.281 352 S C -1.160 173.333 174.600 -0.177 0.000 1.118 352 S CA -0.863 57.258 58.200 -0.131 0.000 0.947 352 S CB 2.468 65.612 63.200 -0.095 0.000 1.053 352 S HN 0.031 nan 8.310 nan 0.000 0.482 353 L N 2.997 124.088 121.223 -0.219 0.000 2.372 353 L HA 0.692 5.030 4.340 -0.003 0.000 0.273 353 L C -1.520 175.241 176.870 -0.181 0.000 0.989 353 L CA -0.552 54.122 54.840 -0.278 0.000 0.841 353 L CB 1.474 43.276 42.059 -0.429 0.000 1.225 353 L HN 0.679 nan 8.230 nan 0.000 0.414 354 V N 7.328 127.164 119.914 -0.130 0.000 2.326 354 V HA 0.390 4.508 4.120 -0.003 0.000 0.281 354 V C 0.423 176.459 176.094 -0.096 0.000 1.015 354 V CA -0.149 62.119 62.300 -0.052 0.000 0.823 354 V CB 1.390 33.199 31.823 -0.024 0.000 1.009 354 V HN 0.733 nan 8.190 nan 0.000 0.436 355 L N 5.006 126.212 121.223 -0.028 0.000 3.298 355 L HA 0.309 4.647 4.340 -0.003 0.000 0.296 355 L C 0.233 177.115 176.870 0.020 0.000 1.237 355 L CA -0.390 54.449 54.840 -0.002 0.000 1.038 355 L CB 0.339 42.464 42.059 0.111 0.000 1.423 355 L HN 0.742 nan 8.230 nan 0.000 0.605 356 Y N -0.721 119.615 120.300 0.060 0.000 2.379 356 Y HA 0.549 5.097 4.550 -0.003 0.000 0.337 356 Y C 1.208 177.150 175.900 0.070 0.000 1.238 356 Y CA -0.504 57.640 58.100 0.073 0.000 1.405 356 Y CB 0.171 38.672 38.460 0.069 0.000 1.310 356 Y HN 0.128 nan 8.280 nan 0.000 0.569 357 G N 2.010 110.977 108.800 0.279 0.000 2.248 357 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.263 357 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.263 357 G C -0.476 174.474 174.900 0.083 0.000 1.082 357 G CA 0.064 45.278 45.100 0.190 0.000 0.863 357 G HN 0.835 nan 8.290 nan 0.000 0.495 358 N N -0.771 117.981 118.700 0.086 0.000 3.369 358 N HA 0.483 5.221 4.740 -0.003 0.000 0.362 358 N C 0.365 175.915 175.510 0.066 0.000 1.523 358 N CA -0.665 52.422 53.050 0.063 0.000 0.684 358 N CB 0.703 39.227 38.487 0.062 0.000 1.796 358 N HN 0.192 nan 8.380 nan 0.000 0.641 359 K N 0.785 121.220 120.400 0.058 0.000 2.896 359 K HA 0.452 4.770 4.320 -0.003 0.000 0.210 359 K C -0.457 176.174 176.600 0.052 0.000 1.116 359 K CA -0.107 56.209 56.287 0.049 0.000 1.050 359 K CB 0.255 32.777 32.500 0.036 0.000 0.812 359 K HN 0.347 nan 8.250 nan 0.000 0.462 360 I N 1.944 122.555 120.570 0.069 0.000 2.471 360 I HA -0.058 4.110 4.170 -0.003 0.000 0.286 360 I C 1.577 177.732 176.117 0.063 0.000 1.079 360 I CA 0.285 61.629 61.300 0.073 0.000 1.398 360 I CB 1.270 39.335 38.000 0.108 0.000 1.403 360 I HN 0.297 nan 8.210 nan 0.000 0.530 361 T N 1.262 115.843 114.554 0.047 0.000 3.018 361 T HA 0.174 4.522 4.350 -0.003 0.000 0.246 361 T C 0.307 175.028 174.700 0.035 0.000 1.026 361 T CA -0.171 61.950 62.100 0.036 0.000 1.081 361 T CB 0.136 69.017 68.868 0.022 0.000 0.970 361 T HN 0.693 nan 8.240 nan 0.000 0.475 362 E N 0.731 120.949 120.200 0.031 0.000 2.390 362 E HA 0.523 4.871 4.350 -0.003 0.000 0.277 362 E C -1.638 174.971 176.600 0.014 0.000 0.939 362 E CA -1.133 55.280 56.400 0.020 0.000 0.769 362 E CB 1.519 31.221 29.700 0.002 0.000 1.251 362 E HN 0.165 nan 8.360 nan 0.000 0.450 363 L N 2.588 123.812 121.223 0.000 0.000 2.262 363 L HA 0.413 4.751 4.340 -0.003 0.000 0.288 363 L C -2.134 174.681 176.870 -0.093 0.000 1.035 363 L CA -2.020 52.791 54.840 -0.048 0.000 0.820 363 L CB 0.763 42.806 42.059 -0.027 0.000 1.204 363 L HN 0.398 nan 8.230 nan 0.000 0.424 364 P HA 0.003 nan 4.420 nan 0.000 0.269 364 P C -0.399 176.834 177.300 -0.112 0.000 1.215 364 P CA -0.487 62.558 63.100 -0.093 0.000 0.780 364 P CB 0.546 32.192 31.700 -0.090 0.000 0.898 365 K N 1.961 122.312 120.400 -0.082 0.000 2.530 365 K HA -0.017 4.301 4.320 -0.003 0.000 0.280 365 K C 0.561 177.113 176.600 -0.081 0.000 1.004 365 K CA 1.378 57.620 56.287 -0.075 0.000 1.071 365 K CB -0.361 32.108 32.500 -0.051 0.000 0.876 365 K HN 0.747 nan 8.250 nan 0.000 0.487 366 S N 1.944 117.598 115.700 -0.076 0.000 3.171 366 S HA -0.186 4.282 4.470 -0.003 0.000 0.279 366 S C 0.691 175.241 174.600 -0.083 0.000 1.294 366 S CA 0.841 59.008 58.200 -0.054 0.000 1.077 366 S CB -1.730 61.452 63.200 -0.030 0.000 1.298 366 S HN 0.704 nan 8.310 nan 0.000 0.666 367 L N 0.659 121.763 121.223 -0.198 0.000 2.042 367 L HA 0.272 4.610 4.340 -0.003 0.000 0.210 367 L C 1.632 178.367 176.870 -0.225 0.000 1.076 367 L CA 2.474 57.129 54.840 -0.309 0.000 0.749 367 L CB -0.509 41.182 42.059 -0.613 0.000 0.893 367 L HN 0.641 nan 8.230 nan 0.000 0.432 368 F N -0.570 119.460 119.950 0.133 0.000 2.750 368 F HA 0.270 4.796 4.527 -0.003 0.000 0.297 368 F C 0.830 176.625 175.800 -0.008 0.000 1.138 368 F CA -0.636 57.412 58.000 0.081 0.000 1.346 368 F CB -0.312 38.742 39.000 0.090 0.000 0.965 368 F HN 0.049 nan 8.300 nan 0.000 0.514 369 E N 0.883 121.132 120.200 0.082 0.000 2.376 369 E HA 0.268 4.616 4.350 -0.003 0.000 0.266 369 E C 1.271 177.791 176.600 -0.133 0.000 1.009 369 E CA 0.720 57.108 56.400 -0.020 0.000 0.902 369 E CB 0.628 30.326 29.700 -0.003 0.000 0.972 369 E HN 0.560 nan 8.360 nan 0.000 0.439 370 G N 4.094 112.632 108.800 -0.437 0.000 2.168 370 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.263 370 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.263 370 G C 0.384 174.818 174.900 -0.778 0.000 0.977 370 G CA 0.354 44.959 45.100 -0.825 0.000 0.659 370 G HN 0.558 nan 8.290 nan 0.000 0.533 371 L N 0.789 121.715 121.223 -0.495 0.000 2.533 371 L HA 0.355 4.693 4.340 -0.003 0.000 0.239 371 L C 1.597 178.354 176.870 -0.190 0.000 1.376 371 L CA -0.524 54.182 54.840 -0.223 0.000 1.240 371 L CB -0.681 41.331 42.059 -0.078 0.000 1.487 371 L HN 0.199 nan 8.230 nan 0.000 0.419 372 F N -0.771 119.215 119.950 0.061 0.000 2.546 372 F HA -0.128 4.397 4.527 -0.003 0.000 0.298 372 F C 2.122 177.944 175.800 0.037 0.000 1.120 372 F CA 0.528 58.559 58.000 0.051 0.000 1.456 372 F CB 0.101 39.121 39.000 0.033 0.000 1.088 372 F HN 0.306 nan 8.300 nan 0.000 0.572 373 S N -0.255 115.535 115.700 0.150 0.000 2.540 373 S HA 0.148 4.616 4.470 -0.003 0.000 0.218 373 S C 0.389 175.006 174.600 0.028 0.000 0.977 373 S CA -0.353 57.900 58.200 0.090 0.000 0.918 373 S CB -0.035 63.207 63.200 0.071 0.000 0.806 373 S HN 0.031 nan 8.310 nan 0.000 0.496 374 L N 2.385 123.605 121.223 -0.004 0.000 2.455 374 L HA 0.134 4.472 4.340 -0.003 0.000 0.272 374 L C 0.910 177.736 176.870 -0.074 0.000 1.174 374 L CA 1.070 55.868 54.840 -0.071 0.000 0.869 374 L CB 0.558 42.538 42.059 -0.132 0.000 1.130 374 L HN 0.110 nan 8.230 nan 0.000 0.474 375 Q N 3.188 122.932 119.800 -0.093 0.000 2.422 375 Q HA 0.265 4.603 4.340 -0.003 0.000 0.255 375 Q C -0.869 175.051 176.000 -0.133 0.000 0.864 375 Q CA -0.189 55.558 55.803 -0.094 0.000 0.968 375 Q CB 0.852 29.551 28.738 -0.065 0.000 1.130 375 Q HN 0.539 nan 8.270 nan 0.000 0.556 376 L N 1.236 122.372 121.223 -0.145 0.000 2.356 376 L HA 0.530 4.868 4.340 -0.003 0.000 0.277 376 L C -1.822 174.925 176.870 -0.205 0.000 0.996 376 L CA -0.856 53.887 54.840 -0.161 0.000 0.822 376 L CB 1.738 43.728 42.059 -0.114 0.000 1.256 376 L HN -0.073 nan 8.230 nan 0.000 0.413 377 L N 6.368 127.445 121.223 -0.242 0.000 2.415 377 L HA 0.558 4.896 4.340 -0.003 0.000 0.268 377 L C -1.700 175.061 176.870 -0.182 0.000 0.984 377 L CA -0.215 54.453 54.840 -0.286 0.000 0.853 377 L CB 1.422 43.210 42.059 -0.451 0.000 1.215 377 L HN 0.565 nan 8.230 nan 0.000 0.419 378 L N 6.552 127.730 121.223 -0.075 0.000 2.262 378 L HA 0.415 4.753 4.340 -0.003 0.000 0.288 378 L C 0.328 177.271 176.870 0.121 0.000 1.035 378 L CA -0.187 54.685 54.840 0.054 0.000 0.820 378 L CB 1.298 43.470 42.059 0.188 0.000 1.204 378 L HN 0.653 nan 8.230 nan 0.000 0.424 379 L N 2.713 124.018 121.223 0.138 0.000 3.069 379 L HA 0.162 4.500 4.340 -0.003 0.000 0.271 379 L C 0.601 177.599 176.870 0.214 0.000 1.201 379 L CA -0.348 54.605 54.840 0.189 0.000 1.015 379 L CB 0.005 42.190 42.059 0.210 0.000 1.371 379 L HN 0.672 nan 8.230 nan 0.000 0.574 380 N N 1.503 120.344 118.700 0.235 0.000 2.340 380 N HA 0.084 4.822 4.740 -0.003 0.000 0.236 380 N C 0.776 176.435 175.510 0.248 0.000 1.296 380 N CA 0.612 53.812 53.050 0.251 0.000 0.896 380 N CB 0.605 39.255 38.487 0.272 0.000 1.127 380 N HN 0.064 nan 8.380 nan 0.000 0.442 381 A N -0.531 122.412 122.820 0.205 0.000 2.519 381 A HA -0.226 4.092 4.320 -0.003 0.000 0.297 381 A C -0.341 177.325 177.584 0.136 0.000 1.472 381 A CA 0.574 52.707 52.037 0.159 0.000 0.739 381 A CB -2.171 16.946 19.000 0.194 0.000 1.096 381 A HN 0.830 nan 8.150 nan 0.000 0.414 382 N N -0.845 117.920 118.700 0.109 0.000 3.369 382 N HA 0.540 5.278 4.740 -0.003 0.000 0.362 382 N C 0.287 175.831 175.510 0.057 0.000 1.523 382 N CA -0.505 52.600 53.050 0.092 0.000 0.684 382 N CB 0.770 39.327 38.487 0.116 0.000 1.796 382 N HN 0.366 nan 8.380 nan 0.000 0.641 383 K N 0.674 121.105 120.400 0.052 0.000 2.792 383 K HA 0.452 4.770 4.320 -0.003 0.000 0.207 383 K C -0.478 176.140 176.600 0.030 0.000 1.103 383 K CA -0.110 56.194 56.287 0.028 0.000 1.048 383 K CB 0.303 32.817 32.500 0.024 0.000 0.777 383 K HN 0.359 nan 8.250 nan 0.000 0.468 384 I N 3.287 123.887 120.570 0.049 0.000 2.587 384 I HA -0.084 4.084 4.170 -0.003 0.000 0.284 384 I C 0.392 176.532 176.117 0.038 0.000 1.134 384 I CA -0.157 61.179 61.300 0.060 0.000 1.410 384 I CB -0.125 37.939 38.000 0.106 0.000 1.392 384 I HN 0.325 nan 8.210 nan 0.000 0.545 388 R N 1.045 121.488 120.500 -0.094 0.000 2.623 388 R HA 0.119 4.457 4.340 -0.003 0.000 0.271 388 R C 1.055 177.274 176.300 -0.134 0.000 1.043 388 R CA -0.275 55.764 56.100 -0.101 0.000 1.083 388 R CB 1.009 31.250 30.300 -0.099 0.000 0.974 388 R HN 0.438 nan 8.270 nan 0.000 0.436 389 V N 1.928 121.778 119.914 -0.106 0.000 2.453 389 V HA -0.258 3.860 4.120 -0.003 0.000 0.252 389 V C 1.481 177.519 176.094 -0.094 0.000 1.068 389 V CA 2.311 64.543 62.300 -0.113 0.000 1.070 389 V CB -0.612 31.145 31.823 -0.109 0.000 0.664 389 V HN 0.874 nan 8.190 nan 0.000 0.461 390 D N -0.087 120.262 120.400 -0.084 0.000 2.358 390 D HA 0.194 4.832 4.640 -0.003 0.000 0.224 390 D C 1.612 177.865 176.300 -0.079 0.000 1.123 390 D CA 0.664 54.636 54.000 -0.047 0.000 0.833 390 D CB 0.158 40.945 40.800 -0.022 0.000 0.946 390 D HN 0.300 nan 8.370 nan 0.000 0.505 391 A N 0.084 122.765 122.820 -0.233 0.000 2.024 391 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 391 A C 1.135 178.584 177.584 -0.225 0.000 1.164 391 A CA 0.706 52.517 52.037 -0.377 0.000 0.643 391 A CB -0.736 17.791 19.000 -0.788 0.000 0.806 391 A HN 0.359 nan 8.150 nan 0.000 0.451 392 F N -1.692 118.361 119.950 0.173 0.000 2.850 392 F HA 0.235 4.760 4.527 -0.002 0.000 0.329 392 F C 1.486 177.356 175.800 0.115 0.000 1.182 392 F CA -0.292 57.794 58.000 0.144 0.000 1.270 392 F CB 0.396 39.459 39.000 0.105 0.000 0.979 392 F HN 0.147 nan 8.300 nan 0.000 0.506 393 Q N 1.111 121.040 119.800 0.215 0.000 2.181 393 Q HA -0.176 4.162 4.340 -0.003 0.000 0.205 393 Q C 0.896 177.029 176.000 0.221 0.000 0.980 393 Q CA 1.982 57.891 55.803 0.177 0.000 0.862 393 Q CB -0.059 28.749 28.738 0.117 0.000 0.905 393 Q HN 0.242 nan 8.270 nan 0.000 0.429 394 D N -1.127 119.388 120.400 0.192 0.000 2.395 394 D HA 0.126 4.764 4.640 -0.003 0.000 0.213 394 D C -0.218 176.197 176.300 0.192 0.000 1.110 394 D CA 0.062 54.172 54.000 0.184 0.000 0.835 394 D CB 0.372 41.011 40.800 -0.269 0.000 0.965 394 D HN 0.274 nan 8.370 nan 0.000 0.505 395 L N 0.926 122.262 121.223 0.188 0.000 2.998 395 L HA 0.159 4.497 4.340 -0.003 0.000 0.234 395 L C 1.551 178.506 176.870 0.140 0.000 1.350 395 L CA -0.136 54.775 54.840 0.118 0.000 1.202 395 L CB -0.326 41.757 42.059 0.040 0.000 1.583 395 L HN 0.014 nan 8.230 nan 0.000 0.456 396 H N 0.930 120.094 119.070 0.157 0.000 2.426 396 H HA -0.143 4.411 4.556 -0.003 0.000 0.298 396 H C 1.613 176.978 175.328 0.061 0.000 1.107 396 H CA 1.763 57.884 56.048 0.121 0.000 1.298 396 H CB 0.463 30.317 29.762 0.153 0.000 1.377 396 H HN 0.357 nan 8.280 nan 0.000 0.519 397 N N 0.220 119.023 118.700 0.172 0.000 2.203 397 N HA 0.027 4.765 4.740 -0.003 0.000 0.207 397 N C -0.520 174.986 175.510 -0.007 0.000 1.130 397 N CA -0.157 52.949 53.050 0.094 0.000 0.861 397 N CB 0.401 38.971 38.487 0.138 0.000 1.005 397 N HN 0.213 nan 8.380 nan 0.000 0.507 398 L N 1.712 122.903 121.223 -0.053 0.000 2.499 398 L HA 0.069 4.407 4.340 -0.003 0.000 0.273 398 L C 1.054 177.841 176.870 -0.138 0.000 1.195 398 L CA 0.534 55.300 54.840 -0.125 0.000 0.882 398 L CB 0.519 42.461 42.059 -0.196 0.000 1.133 398 L HN -0.003 nan 8.230 nan 0.000 0.483 399 N N 3.450 122.066 118.700 -0.140 0.000 2.463 399 N HA 0.137 4.875 4.740 -0.003 0.000 0.183 399 N C -0.725 174.682 175.510 -0.171 0.000 1.064 399 N CA 0.083 53.053 53.050 -0.134 0.000 0.879 399 N CB 0.411 38.839 38.487 -0.099 0.000 1.148 399 N HN 0.355 nan 8.380 nan 0.000 0.451 400 L N 1.699 122.801 121.223 -0.202 0.000 2.376 400 L HA 0.536 4.874 4.340 -0.003 0.000 0.275 400 L C -1.516 175.171 176.870 -0.306 0.000 0.987 400 L CA -0.970 53.716 54.840 -0.257 0.000 0.828 400 L CB 1.444 43.364 42.059 -0.232 0.000 1.249 400 L HN -0.107 nan 8.230 nan 0.000 0.409 401 L N 4.011 125.019 121.223 -0.359 0.000 2.346 401 L HA 0.818 5.157 4.340 -0.003 0.000 0.276 401 L C -0.768 175.925 176.870 -0.296 0.000 1.006 401 L CA 0.205 54.829 54.840 -0.361 0.000 0.817 401 L CB 2.084 43.857 42.059 -0.476 0.000 1.272 401 L HN 0.669 nan 8.230 nan 0.000 0.421 402 S N 4.604 120.201 115.700 -0.172 0.000 2.561 402 S HA 0.619 5.087 4.470 -0.003 0.000 0.303 402 S C -0.112 174.551 174.600 0.104 0.000 1.110 402 S CA -0.563 57.630 58.200 -0.011 0.000 1.034 402 S CB 0.845 64.084 63.200 0.066 0.000 1.010 402 S HN 0.740 nan 8.310 nan 0.000 0.482 403 L N 4.360 125.698 121.223 0.192 0.000 3.014 403 L HA 0.359 4.697 4.340 -0.003 0.000 0.263 403 L C -0.206 176.811 176.870 0.245 0.000 1.207 403 L CA -0.422 54.560 54.840 0.236 0.000 1.017 403 L CB 0.019 42.253 42.059 0.292 0.000 1.360 403 L HN 0.721 nan 8.230 nan 0.000 0.560 404 Y N 2.234 122.618 120.300 0.140 0.000 2.620 404 Y HA 0.013 4.561 4.550 -0.002 0.000 0.330 404 Y C 0.706 176.647 175.900 0.069 0.000 1.186 404 Y CA 0.245 58.411 58.100 0.109 0.000 1.467 404 Y CB 0.271 38.790 38.460 0.098 0.000 1.262 404 Y HN 0.287 nan 8.280 nan 0.000 0.550 405 D N 3.739 123.846 120.400 -0.487 0.000 3.187 405 D HA -0.236 4.402 4.640 -0.003 0.000 0.244 405 D C -1.389 174.840 176.300 -0.117 0.000 1.114 405 D CA 0.781 54.551 54.000 -0.383 0.000 0.920 405 D CB -1.059 39.538 40.800 -0.338 0.000 0.970 405 D HN 0.765 nan 8.370 nan 0.000 0.418 406 N N 0.617 119.246 118.700 -0.119 0.000 3.455 406 N HA 0.406 5.144 4.740 -0.003 0.000 0.358 406 N C 0.124 175.574 175.510 -0.099 0.000 1.580 406 N CA -0.605 52.413 53.050 -0.055 0.000 0.692 406 N CB 0.693 39.188 38.487 0.013 0.000 1.978 406 N HN 0.109 nan 8.380 nan 0.000 0.651 407 K N 1.055 121.412 120.400 -0.072 0.000 2.758 407 K HA 0.398 4.716 4.320 -0.003 0.000 0.208 407 K C -0.445 176.093 176.600 -0.104 0.000 1.091 407 K CA -0.089 56.143 56.287 -0.092 0.000 1.059 407 K CB 0.264 32.735 32.500 -0.049 0.000 0.801 407 K HN 0.294 nan 8.250 nan 0.000 0.470 408 L N 1.649 122.781 121.223 -0.151 0.000 2.418 408 L HA 0.080 4.418 4.340 -0.003 0.000 0.274 408 L C 1.347 178.083 176.870 -0.222 0.000 1.135 408 L CA 0.196 54.965 54.840 -0.118 0.000 0.870 408 L CB 0.473 42.521 42.059 -0.018 0.000 1.154 408 L HN 0.216 nan 8.230 nan 0.000 0.462 409 Q N 0.960 120.753 119.800 -0.011 0.000 2.396 409 Q HA 0.122 4.460 4.340 -0.003 0.000 0.209 409 Q C 0.293 176.457 176.000 0.273 0.000 0.906 409 Q CA 0.360 56.202 55.803 0.065 0.000 0.927 409 Q CB 1.061 29.831 28.738 0.053 0.000 1.069 409 Q HN 0.746 nan 8.270 nan 0.000 0.523 410 T N -0.520 114.220 114.554 0.309 0.000 2.786 410 T HA 0.554 4.902 4.350 -0.003 0.000 0.316 410 T C -1.954 172.934 174.700 0.313 0.000 1.503 410 T CA -0.533 61.761 62.100 0.324 0.000 1.019 410 T CB 1.185 70.178 68.868 0.207 0.000 1.415 410 T HN 0.011 nan 8.240 nan 0.000 0.496 411 I N 2.345 123.083 120.570 0.279 0.000 2.499 411 I HA 0.612 4.780 4.170 -0.003 0.000 0.288 411 I C 0.262 176.577 176.117 0.331 0.000 1.048 411 I CA -1.072 60.383 61.300 0.259 0.000 1.062 411 I CB 1.856 39.988 38.000 0.219 0.000 1.238 411 I HN 0.787 nan 8.210 nan 0.000 0.426 412 A N 6.033 128.908 122.820 0.091 0.000 2.450 412 A HA 0.228 4.546 4.320 -0.003 0.000 0.255 412 A C 0.239 177.533 177.584 -0.483 0.000 1.096 412 A CA -0.221 51.779 52.037 -0.060 0.000 0.778 412 A CB 0.258 19.199 19.000 -0.098 0.000 1.031 412 A HN 0.777 nan 8.150 nan 0.000 0.494 413 K N 1.605 121.542 120.400 -0.771 0.000 2.511 413 K HA 0.231 4.550 4.320 -0.003 0.000 0.280 413 K C 1.213 177.316 176.600 -0.827 0.000 1.008 413 K CA 1.367 56.797 56.287 -1.429 0.000 1.050 413 K CB -0.161 31.870 32.500 -0.781 0.000 0.889 413 K HN 1.559 nan 8.250 nan 0.000 0.484 414 G N 2.558 110.827 108.800 -0.884 0.000 2.238 414 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 414 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 414 G C 0.900 175.617 174.900 -0.305 0.000 0.996 414 G CA 0.296 45.136 45.100 -0.433 0.000 0.632 414 G HN 0.655 nan 8.290 nan 0.000 0.503 415 T N 0.516 114.827 114.554 -0.406 0.000 2.881 415 T HA 0.065 4.413 4.350 -0.003 0.000 0.270 415 T C 1.820 176.706 174.700 0.310 0.000 1.068 415 T CA 1.401 63.453 62.100 -0.081 0.000 1.131 415 T CB -0.315 68.497 68.868 -0.094 0.000 0.871 415 T HN 0.502 nan 8.240 nan 0.000 0.479 416 F N 0.945 120.830 119.950 -0.108 0.000 2.776 416 F HA 0.103 4.628 4.527 -0.003 0.000 0.300 416 F C 2.517 178.322 175.800 0.008 0.000 1.116 416 F CA -0.628 57.348 58.000 -0.040 0.000 1.375 416 F CB -0.125 38.723 39.000 -0.254 0.000 1.109 416 F HN 0.097 nan 8.300 nan 0.000 0.585 417 S N 1.249 117.034 115.700 0.141 0.000 2.387 417 S HA -0.164 4.304 4.470 -0.003 0.000 0.230 417 S C -0.737 173.934 174.600 0.119 0.000 1.035 417 S CA 1.361 59.629 58.200 0.112 0.000 1.014 417 S CB -1.324 61.899 63.200 0.038 0.000 0.836 417 S HN 0.292 nan 8.310 nan 0.000 0.466 418 P HA 0.156 nan 4.420 nan 0.000 0.241 418 P C -0.180 177.164 177.300 0.074 0.000 1.191 418 P CA 0.454 63.633 63.100 0.132 0.000 0.771 418 P CB -0.087 31.723 31.700 0.183 0.000 0.929 419 L N 0.352 121.612 121.223 0.061 0.000 2.399 419 L HA 0.246 4.584 4.340 -0.003 0.000 0.257 419 L C 1.473 178.295 176.870 -0.080 0.000 1.236 419 L CA -0.139 54.682 54.840 -0.032 0.000 1.144 419 L CB -0.027 41.984 42.059 -0.081 0.000 1.379 419 L HN -0.083 nan 8.230 nan 0.000 0.414 420 R N 1.282 121.654 120.500 -0.214 0.000 2.240 420 R HA 0.068 4.406 4.340 -0.003 0.000 0.203 420 R C 1.595 177.772 176.300 -0.206 0.000 1.011 420 R CA 0.846 56.788 56.100 -0.264 0.000 1.007 420 R CB 0.241 30.218 30.300 -0.539 0.000 0.911 420 R HN 0.610 nan 8.270 nan 0.000 0.468 421 A N 0.554 123.261 122.820 -0.187 0.000 2.470 421 A HA 0.169 4.488 4.320 -0.003 0.000 0.251 421 A C 0.380 177.903 177.584 -0.102 0.000 1.245 421 A CA -0.509 51.459 52.037 -0.115 0.000 0.932 421 A CB 0.160 19.113 19.000 -0.078 0.000 1.037 421 A HN 0.114 nan 8.150 nan 0.000 0.522 422 I N 0.410 120.912 120.570 -0.113 0.000 2.775 422 I HA -0.050 4.118 4.170 -0.003 0.000 0.290 422 I C 1.028 177.082 176.117 -0.104 0.000 1.203 422 I CA 1.123 62.346 61.300 -0.129 0.000 1.433 422 I CB 0.757 38.662 38.000 -0.159 0.000 1.354 422 I HN 0.457 nan 8.210 nan 0.000 0.579 423 Q N 3.001 122.734 119.800 -0.113 0.000 2.313 423 Q HA 0.264 4.602 4.340 -0.003 0.000 0.263 423 Q C -0.445 175.501 176.000 -0.090 0.000 0.820 423 Q CA 0.150 55.899 55.803 -0.091 0.000 0.974 423 Q CB 0.953 29.643 28.738 -0.080 0.000 1.156 423 Q HN 0.703 nan 8.270 nan 0.000 0.517 424 T N 0.723 115.202 114.554 -0.125 0.000 3.032 424 T HA 0.539 4.887 4.350 -0.003 0.000 0.312 424 T C -1.151 173.427 174.700 -0.203 0.000 1.078 424 T CA -0.398 61.627 62.100 -0.126 0.000 1.028 424 T CB 1.666 70.462 68.868 -0.120 0.000 1.091 424 T HN -0.019 nan 8.240 nan 0.000 0.457 425 M N 2.409 121.929 119.600 -0.133 0.000 2.465 425 M HA 0.442 4.920 4.480 -0.003 0.000 0.316 425 M C -0.889 175.430 176.300 0.032 0.000 1.121 425 M CA -0.661 54.552 55.300 -0.145 0.000 0.934 425 M CB 1.961 34.506 32.600 -0.092 0.000 1.692 425 M HN 0.663 nan 8.290 nan 0.000 0.444 426 H N 3.781 122.862 119.070 0.018 0.000 2.638 426 H HA 0.369 4.923 4.556 -0.003 0.000 0.303 426 H C 0.110 175.560 175.328 0.204 0.000 1.034 426 H CA -0.570 55.530 56.048 0.086 0.000 1.225 426 H CB 1.226 30.998 29.762 0.018 0.000 1.394 426 H HN 0.590 nan 8.280 nan 0.000 0.477 427 L N 1.524 122.976 121.223 0.381 0.000 2.731 427 L HA 0.343 4.681 4.340 -0.003 0.000 0.240 427 L C 1.375 178.511 176.870 0.444 0.000 1.120 427 L CA -0.112 54.978 54.840 0.417 0.000 0.913 427 L CB 0.362 42.654 42.059 0.388 0.000 1.213 427 L HN 0.538 nan 8.230 nan 0.000 0.515 428 A N -0.345 122.729 122.820 0.423 0.000 2.281 428 A HA 0.169 4.487 4.320 -0.003 0.000 0.271 428 A C 0.532 178.041 177.584 -0.126 0.000 1.196 428 A CA -0.027 52.173 52.037 0.272 0.000 0.807 428 A CB 0.096 19.304 19.000 0.346 0.000 1.138 428 A HN 0.388 nan 8.150 nan 0.000 0.506 429 Q N -0.603 119.061 119.800 -0.228 0.000 2.453 429 Q HA -0.156 4.182 4.340 -0.003 0.000 0.294 429 Q C -0.902 174.887 176.000 -0.351 0.000 1.295 429 Q CA 0.990 56.558 55.803 -0.391 0.000 0.853 429 Q CB -1.781 26.506 28.738 -0.751 0.000 1.193 429 Q HN 0.710 nan 8.270 nan 0.000 0.461 430 N N 0.794 119.281 118.700 -0.355 0.000 2.258 430 N HA 0.318 5.056 4.740 -0.003 0.000 0.299 430 N C -2.499 172.670 175.510 -0.568 0.000 1.047 430 N CA -1.390 51.324 53.050 -0.560 0.000 0.814 430 N CB 2.004 39.881 38.487 -1.016 0.000 1.413 430 N HN -0.177 nan 8.380 nan 0.000 0.478 431 P HA 0.167 nan 4.420 nan 0.000 0.230 431 P C -0.536 176.666 177.300 -0.163 0.000 1.791 431 P CA -0.083 62.887 63.100 -0.217 0.000 1.020 431 P CB -1.019 30.601 31.700 -0.133 0.000 1.977 432 F N 1.380 121.342 119.950 0.020 0.000 2.538 432 F HA 0.128 4.652 4.527 -0.004 0.000 0.371 432 F C 1.528 177.344 175.800 0.027 0.000 1.087 432 F CA -0.389 57.632 58.000 0.035 0.000 1.250 432 F CB 0.420 39.449 39.000 0.048 0.000 1.110 432 F HN 0.044 nan 8.300 nan 0.000 0.570 433 I N 3.965 124.690 120.570 0.259 0.000 2.297 433 I HA 0.117 4.285 4.170 -0.003 0.000 0.291 433 I C -0.554 175.657 176.117 0.156 0.000 1.033 433 I CA -0.273 61.118 61.300 0.152 0.000 1.253 433 I CB 0.750 38.826 38.000 0.126 0.000 1.396 433 I HN 0.594 nan 8.210 nan 0.000 0.476 434 c N 5.567 124.201 118.600 0.057 0.000 2.484 434 c HA 0.216 4.784 4.570 -0.003 0.000 0.494 434 c C 0.515 174.575 174.090 -0.050 0.000 1.052 434 c CA -0.686 55.629 56.329 -0.024 0.000 1.307 434 c CB -2.149 40.115 42.510 -0.410 0.000 1.464 434 c HN 0.725 nan 8.230 nan 0.000 0.564 435 D N -0.045 120.434 120.400 0.133 0.000 2.627 435 D HA 0.201 4.839 4.640 -0.003 0.000 0.259 435 D C 1.315 177.708 176.300 0.156 0.000 1.164 435 D CA -0.804 53.255 54.000 0.097 0.000 1.087 435 D CB -0.119 40.735 40.800 0.089 0.000 1.217 435 D HN 0.333 nan 8.370 nan 0.000 0.630 436 c N -2.022 116.579 118.600 0.001 0.000 2.437 436 c HA 0.086 4.654 4.570 -0.003 0.000 0.283 436 c C 1.954 176.007 174.090 -0.062 0.000 1.424 436 c CA 0.458 56.755 56.329 -0.052 0.000 1.782 436 c CB -2.044 40.368 42.510 -0.164 0.000 1.833 436 c HN 0.579 nan 8.230 nan 0.000 0.532 437 H N -0.751 118.404 119.070 0.143 0.000 2.544 437 H HA 0.206 4.760 4.556 -0.003 0.000 0.269 437 H C 1.646 177.098 175.328 0.207 0.000 0.970 437 H CA 0.660 56.808 56.048 0.167 0.000 1.219 437 H CB 0.189 30.033 29.762 0.136 0.000 1.421 437 H HN 0.368 nan 8.280 nan 0.000 0.555 438 L N 0.519 121.861 121.223 0.198 0.000 2.640 438 L HA 0.133 4.471 4.340 -0.003 0.000 0.230 438 L C 1.896 178.487 176.870 -0.465 0.000 1.123 438 L CA 0.555 55.335 54.840 -0.100 0.000 0.900 438 L CB 0.005 42.074 42.059 0.018 0.000 1.146 438 L HN -0.013 nan 8.230 nan 0.000 0.484 439 K N -0.004 120.234 120.400 -0.270 0.000 2.063 439 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 439 K C 2.055 178.392 176.600 -0.438 0.000 1.048 439 K CA 2.111 58.100 56.287 -0.496 0.000 0.928 439 K CB -0.378 32.050 32.500 -0.120 0.000 0.713 439 K HN 0.610 nan 8.250 nan 0.000 0.442 440 W N 1.018 122.202 121.300 -0.194 0.000 2.325 440 W HA -0.252 4.406 4.660 -0.003 0.000 0.299 440 W C 1.379 177.820 176.519 -0.129 0.000 1.215 440 W CA 0.388 57.656 57.345 -0.129 0.000 1.244 440 W CB -0.908 28.495 29.460 -0.095 0.000 1.140 440 W HN 0.126 nan 8.180 nan 0.000 0.523 441 L N 2.631 122.901 121.223 -1.589 0.000 2.093 441 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 441 L C 2.801 179.298 176.870 -0.621 0.000 1.085 441 L CA 2.726 56.701 54.840 -1.442 0.000 0.755 441 L CB -1.241 39.801 42.059 -1.693 0.000 0.904 441 L HN 0.044 nan 8.230 nan 0.000 0.435 442 A N -0.400 121.986 122.820 -0.723 0.000 1.851 442 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 442 A C 2.000 179.458 177.584 -0.211 0.000 1.195 442 A CA 2.003 53.723 52.037 -0.528 0.000 0.622 442 A CB -1.022 17.395 19.000 -0.971 0.000 0.831 442 A HN 0.518 nan 8.150 nan 0.000 0.444 443 D N -1.514 118.785 120.400 -0.169 0.000 2.133 443 D HA -0.221 4.417 4.640 -0.003 0.000 0.192 443 D C 1.706 178.085 176.300 0.132 0.000 1.001 443 D CA 1.917 55.933 54.000 0.027 0.000 0.844 443 D CB -0.673 40.161 40.800 0.057 0.000 0.944 443 D HN 0.627 nan 8.370 nan 0.000 0.447 444 Y N 1.304 121.622 120.300 0.029 0.000 2.081 444 Y HA -0.220 4.329 4.550 -0.003 0.000 0.280 444 Y C 2.341 178.275 175.900 0.056 0.000 1.163 444 Y CA 1.575 59.741 58.100 0.111 0.000 1.135 444 Y CB -0.448 38.150 38.460 0.229 0.000 0.970 444 Y HN -0.079 nan 8.280 nan 0.000 0.498 445 L N -0.753 120.567 121.223 0.161 0.000 2.201 445 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 445 L C 2.458 179.331 176.870 0.005 0.000 1.105 445 L CA 1.477 56.354 54.840 0.061 0.000 0.775 445 L CB -0.789 41.320 42.059 0.084 0.000 0.913 445 L HN 0.368 nan 8.230 nan 0.000 0.440 446 H N 0.008 119.046 119.070 -0.053 0.000 2.321 446 H HA -0.159 4.396 4.556 -0.003 0.000 0.300 446 H C 2.136 177.424 175.328 -0.067 0.000 1.087 446 H CA 2.290 58.308 56.048 -0.050 0.000 1.319 446 H CB -0.183 29.554 29.762 -0.042 0.000 1.379 446 H HN 0.076 nan 8.280 nan 0.000 0.501 447 T N 0.793 115.189 114.554 -0.263 0.000 2.708 447 T HA -0.091 4.258 4.350 -0.003 0.000 0.266 447 T C 0.473 174.997 174.700 -0.293 0.000 1.037 447 T CA 1.400 63.315 62.100 -0.308 0.000 1.146 447 T CB -0.118 68.649 68.868 -0.168 0.000 0.865 447 T HN 0.479 nan 8.240 nan 0.000 0.435 448 N N 2.141 120.647 118.700 -0.322 0.000 2.904 448 N HA 0.190 4.928 4.740 -0.003 0.000 0.257 448 N C -2.960 172.436 175.510 -0.191 0.000 1.363 448 N CA -1.127 51.737 53.050 -0.310 0.000 0.856 448 N CB 1.492 39.662 38.487 -0.527 0.000 1.166 448 N HN 0.292 nan 8.380 nan 0.000 0.499 449 P HA 0.088 nan 4.420 nan 0.000 0.241 449 P C 0.838 178.119 177.300 -0.031 0.000 1.760 449 P CA -0.029 63.038 63.100 -0.055 0.000 1.081 449 P CB -0.540 31.129 31.700 -0.052 0.000 1.975 450 I N -2.824 117.737 120.570 -0.014 0.000 4.082 450 I HA 0.361 4.529 4.170 -0.003 0.000 0.337 450 I C 0.413 176.551 176.117 0.034 0.000 1.352 450 I CA -0.222 61.075 61.300 -0.005 0.000 1.097 450 I CB 0.280 38.262 38.000 -0.029 0.000 1.048 450 I HN -0.115 nan 8.210 nan 0.000 0.393 451 E N 3.253 123.492 120.200 0.066 0.000 2.180 451 E HA 0.144 4.492 4.350 -0.003 0.000 0.283 451 E C 0.436 177.092 176.600 0.093 0.000 1.061 451 E CA 0.242 56.702 56.400 0.100 0.000 0.861 451 E CB 1.187 30.956 29.700 0.115 0.000 1.056 451 E HN 0.449 nan 8.360 nan 0.000 0.407 452 T N -0.429 114.198 114.554 0.123 0.000 3.084 452 T HA 0.051 4.399 4.350 -0.003 0.000 0.270 452 T C 1.016 175.723 174.700 0.012 0.000 1.008 452 T CA 0.184 62.327 62.100 0.072 0.000 0.900 452 T CB 0.019 68.936 68.868 0.082 0.000 1.084 452 T HN 0.204 nan 8.240 nan 0.000 0.538 453 S N 0.404 116.130 115.700 0.042 0.000 2.539 453 S HA 0.517 4.985 4.470 -0.003 0.000 0.221 453 S C 1.554 176.208 174.600 0.091 0.000 0.987 453 S CA 0.119 58.311 58.200 -0.014 0.000 0.929 453 S CB -0.301 62.870 63.200 -0.049 0.000 0.832 453 S HN 1.340 nan 8.310 nan 0.000 0.492 454 G N 1.400 110.259 108.800 0.098 0.000 2.291 454 G HA2 0.015 3.973 3.960 -0.003 0.000 0.271 454 G HA3 0.015 3.973 3.960 -0.003 0.000 0.271 454 G C 0.216 175.199 174.900 0.139 0.000 1.099 454 G CA -0.264 44.895 45.100 0.099 0.000 0.919 454 G HN 1.304 nan 8.290 nan 0.000 0.496 455 A N 0.143 123.067 122.820 0.174 0.000 2.546 455 A HA 0.598 4.916 4.320 -0.003 0.000 0.243 455 A C 0.950 178.647 177.584 0.188 0.000 1.063 455 A CA 0.620 52.793 52.037 0.227 0.000 0.757 455 A CB 0.259 19.422 19.000 0.272 0.000 0.991 455 A HN 0.712 nan 8.150 nan 0.000 0.503 456 R N 1.205 121.837 120.500 0.220 0.000 2.803 456 R HA 0.460 4.798 4.340 -0.003 0.000 0.276 456 R C -0.947 175.481 176.300 0.213 0.000 0.978 456 R CA -0.741 55.457 56.100 0.163 0.000 0.939 456 R CB 1.579 31.940 30.300 0.101 0.000 1.179 456 R HN 0.753 nan 8.270 nan 0.000 0.472 457 c N 1.170 119.848 118.600 0.130 0.000 2.652 457 c HA 0.155 4.723 4.570 -0.003 0.000 0.412 457 c C 1.990 176.123 174.090 0.072 0.000 1.294 457 c CA -0.294 56.101 56.329 0.111 0.000 2.127 457 c CB 0.587 43.096 42.510 -0.003 0.000 2.691 457 c HN 0.941 nan 8.230 nan 0.000 0.615 458 T N -2.046 112.547 114.554 0.066 0.000 2.985 458 T HA 0.203 4.551 4.350 -0.003 0.000 0.254 458 T C 0.345 175.050 174.700 0.009 0.000 1.021 458 T CA 0.210 62.323 62.100 0.021 0.000 0.957 458 T CB 0.148 69.016 68.868 0.000 0.000 1.047 458 T HN 0.686 nan 8.240 nan 0.000 0.511 459 S N 1.765 117.474 115.700 0.015 0.000 2.550 459 S HA 0.643 5.111 4.470 -0.003 0.000 0.270 459 S C -3.102 171.486 174.600 -0.020 0.000 1.145 459 S CA -1.402 56.798 58.200 0.000 0.000 0.852 459 S CB 2.015 65.223 63.200 0.013 0.000 1.119 459 S HN 0.035 nan 8.310 nan 0.000 0.465 460 P HA 0.318 nan 4.420 nan 0.000 0.275 460 P C 0.259 177.537 177.300 -0.038 0.000 1.266 460 P CA -0.339 62.741 63.100 -0.034 0.000 0.793 460 P CB 0.485 32.159 31.700 -0.044 0.000 1.074 461 R N -0.133 120.350 120.500 -0.028 0.000 2.127 461 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 461 R C 2.509 178.788 176.300 -0.034 0.000 1.134 461 R CA 1.432 57.517 56.100 -0.026 0.000 0.975 461 R CB -0.498 29.791 30.300 -0.018 0.000 0.865 461 R HN 0.491 nan 8.270 nan 0.000 0.447 462 R N 0.931 121.404 120.500 -0.044 0.000 2.193 462 R HA -0.090 4.249 4.340 -0.003 0.000 0.229 462 R C 1.213 177.473 176.300 -0.066 0.000 1.110 462 R CA 1.247 57.316 56.100 -0.051 0.000 0.988 462 R CB 0.100 30.367 30.300 -0.056 0.000 0.871 462 R HN 0.251 nan 8.270 nan 0.000 0.458 463 L N 0.140 121.314 121.223 -0.082 0.000 2.858 463 L HA 0.381 4.720 4.340 -0.003 0.000 0.251 463 L C 0.279 177.110 176.870 -0.064 0.000 1.149 463 L CA -0.399 54.380 54.840 -0.102 0.000 0.955 463 L CB 0.674 42.619 42.059 -0.191 0.000 1.289 463 L HN 0.083 nan 8.230 nan 0.000 0.542 464 A N 0.745 123.540 122.820 -0.041 0.000 2.546 464 A HA 0.061 4.379 4.320 -0.003 0.000 0.243 464 A C 1.036 178.614 177.584 -0.010 0.000 1.063 464 A CA 0.826 52.852 52.037 -0.019 0.000 0.757 464 A CB -0.147 18.844 19.000 -0.015 0.000 0.991 464 A HN 0.601 nan 8.150 nan 0.000 0.503 465 N N -0.609 118.094 118.700 0.005 0.000 2.909 465 N HA -0.156 4.582 4.740 -0.003 0.000 0.242 465 N C -0.361 175.159 175.510 0.016 0.000 0.975 465 N CA 1.987 55.045 53.050 0.013 0.000 0.921 465 N CB -1.312 37.179 38.487 0.007 0.000 1.112 465 N HN 0.827 nan 8.380 nan 0.000 0.581 466 K N 0.778 121.184 120.400 0.009 0.000 2.118 466 K HA 0.327 4.646 4.320 -0.003 0.000 0.267 466 K C -0.001 176.620 176.600 0.035 0.000 0.991 466 K CA -0.605 55.688 56.287 0.011 0.000 0.916 466 K CB 0.873 33.364 32.500 -0.015 0.000 1.041 466 K HN 0.142 nan 8.250 nan 0.000 0.455 467 R N 2.168 122.695 120.500 0.045 0.000 2.401 467 R HA 0.070 4.408 4.340 -0.003 0.000 0.299 467 R C 1.182 177.531 176.300 0.081 0.000 1.064 467 R CA -0.083 56.057 56.100 0.067 0.000 1.000 467 R CB 0.154 30.490 30.300 0.059 0.000 0.973 467 R HN 0.607 nan 8.270 nan 0.000 0.438 468 I N 1.993 122.623 120.570 0.101 0.000 2.399 468 I HA -0.251 3.917 4.170 -0.003 0.000 0.254 468 I C 2.206 178.398 176.117 0.125 0.000 1.146 468 I CA 1.710 63.097 61.300 0.145 0.000 1.412 468 I CB -0.198 37.844 38.000 0.069 0.000 1.076 468 I HN 0.874 nan 8.210 nan 0.000 0.432 469 G N -0.674 108.174 108.800 0.080 0.000 2.511 469 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 469 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 469 G C 1.534 176.478 174.900 0.072 0.000 1.133 469 G CA 0.081 45.221 45.100 0.068 0.000 0.792 469 G HN 0.325 nan 8.290 nan 0.000 0.539 470 Q N -0.484 119.358 119.800 0.070 0.000 2.444 470 Q HA 0.295 4.633 4.340 -0.003 0.000 0.206 470 Q C 0.110 176.148 176.000 0.063 0.000 0.948 470 Q CA -0.001 55.837 55.803 0.057 0.000 0.946 470 Q CB 0.119 28.882 28.738 0.042 0.000 1.027 470 Q HN 0.426 nan 8.270 nan 0.000 0.513 471 I N 1.136 121.770 120.570 0.106 0.000 2.354 471 I HA 0.192 4.360 4.170 -0.003 0.000 0.292 471 I C -0.189 176.038 176.117 0.184 0.000 0.989 471 I CA -0.724 60.656 61.300 0.132 0.000 1.188 471 I CB 1.490 39.574 38.000 0.140 0.000 1.342 471 I HN -0.163 nan 8.210 nan 0.000 0.457 472 K N 3.430 123.896 120.400 0.110 0.000 2.436 472 K HA 0.029 4.347 4.320 -0.003 0.000 0.275 472 K C 1.311 178.015 176.600 0.174 0.000 0.999 472 K CA 0.067 56.399 56.287 0.074 0.000 0.980 472 K CB 0.804 33.319 32.500 0.026 0.000 0.919 472 K HN 0.803 nan 8.250 nan 0.000 0.484 473 S N 3.160 118.898 115.700 0.064 0.000 2.400 473 S HA -0.222 4.246 4.470 -0.003 0.000 0.232 473 S C 1.597 176.303 174.600 0.177 0.000 1.025 473 S CA 1.413 59.637 58.200 0.041 0.000 0.993 473 S CB -0.250 62.871 63.200 -0.133 0.000 0.808 473 S HN 0.745 nan 8.310 nan 0.000 0.478 474 K N 1.355 121.814 120.400 0.099 0.000 2.360 474 K HA -0.064 4.254 4.320 -0.003 0.000 0.201 474 K C 1.637 178.296 176.600 0.099 0.000 1.046 474 K CA 1.098 57.430 56.287 0.076 0.000 0.940 474 K CB -0.218 32.301 32.500 0.032 0.000 0.748 474 K HN 0.281 nan 8.250 nan 0.000 0.465 475 K N 0.498 120.984 120.400 0.144 0.000 2.400 475 K HA 0.068 4.387 4.320 -0.003 0.000 0.194 475 K C -0.128 176.451 176.600 -0.034 0.000 1.033 475 K CA 0.175 56.480 56.287 0.029 0.000 1.021 475 K CB 0.133 32.606 32.500 -0.045 0.000 0.808 475 K HN 0.142 nan 8.250 nan 0.000 0.505 476 F N 3.342 123.268 119.950 -0.041 0.000 2.464 476 F HA 0.120 4.645 4.527 -0.004 0.000 0.353 476 F C 0.632 176.403 175.800 -0.048 0.000 1.191 476 F CA -0.479 57.493 58.000 -0.046 0.000 1.147 476 F CB 0.269 39.233 39.000 -0.060 0.000 1.294 476 F HN -0.096 nan 8.300 nan 0.000 0.583 477 R N 1.551 122.084 120.500 0.055 0.000 2.808 477 R HA 0.844 5.183 4.340 -0.003 0.000 0.272 477 R C -1.486 174.804 176.300 -0.017 0.000 0.995 477 R CA -0.873 55.235 56.100 0.014 0.000 0.917 477 R CB 1.101 31.403 30.300 0.005 0.000 1.217 477 R HN 0.382 nan 8.270 nan 0.000 0.471 478 c N 0.000 118.577 118.600 -0.039 0.000 2.653 478 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 478 c CA 0.000 56.307 56.329 -0.037 0.000 1.963 478 c CB 0.000 42.457 42.510 -0.088 0.000 2.134 478 c HN 0.000 nan 8.230 nan 0.000 0.568