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_B 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 0.000 175.338 175.328 0.016 0.000 0.993 272 H CA 0.000 56.063 56.048 0.025 0.000 1.023 272 H CB 0.000 29.782 29.762 0.033 0.000 1.292 273 c N 3.965 122.632 118.600 0.112 0.000 2.281 273 c HA 0.430 5.003 4.570 0.004 0.000 0.325 273 c C -1.970 172.138 174.090 0.031 0.000 1.282 273 c CA -1.395 54.966 56.329 0.053 0.000 1.640 273 c CB 0.026 42.563 42.510 0.045 0.000 2.288 273 c HN 0.184 nan 8.230 nan 0.000 0.507 274 P HA 0.143 nan 4.420 nan 0.000 0.265 274 P C 0.434 177.741 177.300 0.012 0.000 1.187 274 P CA 0.291 63.396 63.100 0.008 0.000 0.766 274 P CB 0.598 32.298 31.700 0.000 0.000 0.820 275 A N 3.010 125.836 122.820 0.011 0.000 2.024 275 A HA -0.121 4.202 4.320 0.004 0.000 0.220 275 A C 1.965 179.555 177.584 0.010 0.000 1.164 275 A CA 1.949 53.993 52.037 0.012 0.000 0.643 275 A CB -1.214 17.792 19.000 0.010 0.000 0.806 275 A HN 0.578 nan 8.150 nan 0.000 0.451 276 A N -1.860 120.965 122.820 0.008 0.000 2.178 276 A HA 0.300 4.622 4.320 0.004 0.000 0.211 276 A C 0.982 178.570 177.584 0.007 0.000 1.157 276 A CA 0.604 52.645 52.037 0.007 0.000 0.780 276 A CB -0.551 18.453 19.000 0.006 0.000 0.828 276 A HN 0.516 nan 8.150 nan 0.000 0.476 277 c N -0.496 118.108 118.600 0.007 0.000 2.345 277 c HA 0.700 5.272 4.570 0.004 0.000 0.370 277 c C 0.721 174.816 174.090 0.007 0.000 1.209 277 c CA -0.118 56.215 56.329 0.006 0.000 2.133 277 c CB 1.202 43.714 42.510 0.004 0.000 2.293 277 c HN 0.561 nan 8.230 nan 0.000 0.544 278 T N -1.298 113.260 114.554 0.006 0.000 2.807 278 T HA 0.634 4.986 4.350 0.004 0.000 0.279 278 T C -0.925 173.778 174.700 0.006 0.000 0.993 278 T CA -0.471 61.633 62.100 0.007 0.000 0.970 278 T CB 0.517 69.389 68.868 0.006 0.000 0.950 278 T HN 0.756 nan 8.240 nan 0.000 0.441 279 c N 3.466 122.072 118.600 0.009 0.000 2.364 279 c HA 0.955 5.527 4.570 0.004 0.000 0.324 279 c C 0.005 174.102 174.090 0.011 0.000 1.234 279 c CA -0.638 55.697 56.329 0.010 0.000 1.417 279 c CB 0.056 42.576 42.510 0.017 0.000 2.101 279 c HN 1.238 nan 8.230 nan 0.000 0.466 280 S N 1.495 117.200 115.700 0.009 0.000 2.565 280 S HA 0.547 5.019 4.470 0.004 0.000 0.274 280 S C -0.656 173.949 174.600 0.008 0.000 1.144 280 S CA -0.724 57.481 58.200 0.009 0.000 0.849 280 S CB 0.385 63.589 63.200 0.007 0.000 1.103 280 S HN 0.903 nan 8.310 nan 0.000 0.455 281 N N 1.953 120.659 118.700 0.009 0.000 2.725 281 N HA -0.180 4.563 4.740 0.004 0.000 0.249 281 N C -0.164 175.353 175.510 0.011 0.000 1.103 281 N CA 0.682 53.737 53.050 0.009 0.000 0.707 281 N CB -1.366 37.124 38.487 0.006 0.000 1.043 281 N HN 0.775 nan 8.380 nan 0.000 0.553 282 N N -2.051 116.658 118.700 0.014 0.000 2.753 282 N HA -0.203 4.539 4.740 0.004 0.000 0.251 282 N C -0.809 174.704 175.510 0.005 0.000 1.097 282 N CA 1.424 54.483 53.050 0.016 0.000 0.786 282 N CB -1.020 37.481 38.487 0.023 0.000 1.137 282 N HN 0.576 nan 8.380 nan 0.000 0.566 283 I N 0.798 121.368 120.570 0.000 0.000 2.354 283 I HA 0.275 4.447 4.170 0.004 0.000 0.292 283 I C 0.355 176.465 176.117 -0.011 0.000 0.989 283 I CA -0.832 60.462 61.300 -0.008 0.000 1.188 283 I CB 1.874 39.870 38.000 -0.006 0.000 1.342 283 I HN -0.298 nan 8.210 nan 0.000 0.457 284 V N 4.957 124.857 119.914 -0.024 0.000 2.333 284 V HA 0.225 4.347 4.120 0.004 0.000 0.274 284 V C -0.332 175.753 176.094 -0.016 0.000 1.028 284 V CA -0.368 61.918 62.300 -0.023 0.000 0.851 284 V CB 1.284 33.079 31.823 -0.046 0.000 1.000 284 V HN 0.615 nan 8.190 nan 0.000 0.456 285 D N 3.973 124.369 120.400 -0.007 0.000 2.427 285 D HA 0.326 4.969 4.640 0.004 0.000 0.226 285 D C -0.062 176.238 176.300 0.001 0.000 1.076 285 D CA -0.274 53.724 54.000 -0.003 0.000 0.849 285 D CB 1.383 42.182 40.800 -0.001 0.000 1.052 285 D HN 0.543 nan 8.370 nan 0.000 0.515 286 c N 4.638 123.240 118.600 0.002 0.000 2.742 286 c HA 0.287 4.859 4.570 0.004 0.000 0.283 286 c C 0.904 174.998 174.090 0.006 0.000 1.451 286 c CA -0.675 55.657 56.329 0.006 0.000 1.785 286 c CB -1.319 41.197 42.510 0.010 0.000 2.664 286 c HN 0.499 nan 8.230 nan 0.000 0.544 287 R N 1.423 121.925 120.500 0.004 0.000 2.484 287 R HA 0.345 4.687 4.340 0.004 0.000 0.293 287 R C 1.089 177.393 176.300 0.007 0.000 1.023 287 R CA 1.396 57.499 56.100 0.004 0.000 1.037 287 R CB 0.020 30.323 30.300 0.005 0.000 0.951 287 R HN 0.593 nan 8.270 nan 0.000 0.418 288 G N 4.414 113.218 108.800 0.007 0.000 2.371 288 G HA2 -0.255 3.707 3.960 0.004 0.000 0.299 288 G HA3 -0.255 3.707 3.960 0.004 0.000 0.299 288 G C 0.085 174.990 174.900 0.009 0.000 1.014 288 G CA 0.316 45.422 45.100 0.010 0.000 1.097 288 G HN 0.648 nan 8.290 nan 0.000 0.512 289 K N -0.238 120.167 120.400 0.009 0.000 2.478 289 K HA 0.371 4.694 4.320 0.004 0.000 0.205 289 K C 1.608 178.212 176.600 0.008 0.000 1.033 289 K CA 0.135 56.427 56.287 0.008 0.000 1.091 289 K CB 0.613 33.117 32.500 0.008 0.000 0.844 289 K HN 1.435 nan 8.250 nan 0.000 0.507 290 G N 1.933 110.738 108.800 0.008 0.000 2.153 290 G HA2 -0.271 3.691 3.960 0.004 0.000 0.252 290 G HA3 -0.271 3.691 3.960 0.004 0.000 0.252 290 G C 0.176 175.080 174.900 0.007 0.000 0.994 290 G CA 0.016 45.121 45.100 0.008 0.000 0.698 290 G HN 0.267 nan 8.290 nan 0.000 0.521 291 L N 0.561 121.789 121.223 0.008 0.000 2.490 291 L HA 0.255 4.597 4.340 0.004 0.000 0.274 291 L C 1.989 178.863 176.870 0.008 0.000 1.201 291 L CA 0.896 55.741 54.840 0.008 0.000 0.869 291 L CB 0.525 42.591 42.059 0.011 0.000 1.123 291 L HN 0.418 nan 8.230 nan 0.000 0.484 292 T N -1.756 112.801 114.554 0.004 0.000 3.022 292 T HA 0.150 4.502 4.350 0.004 0.000 0.250 292 T C 0.284 174.984 174.700 0.000 0.000 1.060 292 T CA -0.233 61.869 62.100 0.003 0.000 1.013 292 T CB 0.142 69.010 68.868 0.000 0.000 0.982 292 T HN 0.767 nan 8.240 nan 0.000 0.508 293 E N 0.385 120.583 120.200 -0.002 0.000 2.430 293 E HA 0.492 4.845 4.350 0.004 0.000 0.279 293 E C -1.310 175.285 176.600 -0.008 0.000 1.003 293 E CA -1.295 55.100 56.400 -0.009 0.000 0.801 293 E CB 0.892 30.579 29.700 -0.022 0.000 1.313 293 E HN 0.136 nan 8.360 nan 0.000 0.459 294 I N 2.609 123.167 120.570 -0.021 0.000 2.742 294 I HA 0.056 4.229 4.170 0.004 0.000 0.287 294 I C -1.717 174.377 176.117 -0.038 0.000 1.186 294 I CA -1.194 60.088 61.300 -0.029 0.000 1.417 294 I CB -0.078 37.852 38.000 -0.118 0.000 1.377 294 I HN 0.339 nan 8.210 nan 0.000 0.556 295 P HA 0.102 nan 4.420 nan 0.000 0.271 295 P C -0.402 176.884 177.300 -0.023 0.000 1.218 295 P CA -0.240 62.846 63.100 -0.022 0.000 0.780 295 P CB 0.647 32.337 31.700 -0.017 0.000 0.901 296 T N -2.167 112.374 114.554 -0.021 0.000 2.937 296 T HA 0.350 4.703 4.350 0.004 0.000 0.283 296 T C 0.459 175.150 174.700 -0.016 0.000 1.012 296 T CA -0.733 61.367 62.100 0.000 0.000 0.997 296 T CB 0.464 69.316 68.868 -0.028 0.000 1.136 296 T HN 0.443 nan 8.240 nan 0.000 0.551 297 N N -0.373 118.326 118.700 -0.001 0.000 2.754 297 N HA -0.133 4.609 4.740 0.004 0.000 0.248 297 N C -0.675 174.708 175.510 -0.212 0.000 1.093 297 N CA 0.309 53.278 53.050 -0.134 0.000 0.699 297 N CB -1.881 36.473 38.487 -0.222 0.000 1.016 297 N HN 0.718 nan 8.380 nan 0.000 0.552 298 L N -0.105 121.143 121.223 0.041 0.000 2.456 298 L HA 0.493 4.835 4.340 0.004 0.000 0.257 298 L C -1.381 175.609 176.870 0.199 0.000 1.162 298 L CA -1.788 53.057 54.840 0.008 0.000 0.808 298 L CB 0.109 42.034 42.059 -0.223 0.000 1.136 298 L HN 0.018 nan 8.230 nan 0.000 0.466 299 P HA -0.035 nan 4.420 nan 0.000 0.266 299 P C 0.161 177.643 177.300 0.304 0.000 1.195 299 P CA -0.127 63.145 63.100 0.288 0.000 0.768 299 P CB 0.389 32.198 31.700 0.182 0.000 0.838 300 E N 1.318 121.688 120.200 0.284 0.000 2.338 300 E HA -0.143 4.210 4.350 0.004 0.000 0.197 300 E C 0.699 177.438 176.600 0.231 0.000 1.007 300 E CA 1.451 58.017 56.400 0.277 0.000 0.849 300 E CB -0.626 29.162 29.700 0.147 0.000 0.774 300 E HN 0.484 nan 8.360 nan 0.000 0.506 301 T N -0.728 113.925 114.554 0.166 0.000 3.129 301 T HA 0.157 4.510 4.350 0.004 0.000 0.251 301 T C 1.158 175.917 174.700 0.099 0.000 1.117 301 T CA -0.456 61.713 62.100 0.116 0.000 1.034 301 T CB -0.392 68.524 68.868 0.080 0.000 0.968 301 T HN 0.221 nan 8.240 nan 0.000 0.526 302 I N 3.730 124.362 120.570 0.104 0.000 2.989 302 I HA -0.096 4.077 4.170 0.004 0.000 0.311 302 I C 1.450 177.598 176.117 0.053 0.000 1.221 302 I CA 1.032 62.358 61.300 0.044 0.000 1.449 302 I CB 0.857 38.830 38.000 -0.045 0.000 1.325 302 I HN 0.454 nan 8.210 nan 0.000 0.557 303 T N 2.590 117.160 114.554 0.027 0.000 2.971 303 T HA 0.227 4.580 4.350 0.004 0.000 0.252 303 T C 0.306 175.007 174.700 0.002 0.000 1.022 303 T CA -0.258 61.857 62.100 0.025 0.000 0.980 303 T CB 0.168 69.049 68.868 0.022 0.000 1.044 303 T HN 0.726 nan 8.240 nan 0.000 0.501 304 E N 0.025 120.217 120.200 -0.014 0.000 2.290 304 E HA 0.605 4.957 4.350 0.004 0.000 0.274 304 E C -1.968 174.607 176.600 -0.043 0.000 0.889 304 E CA -1.004 55.377 56.400 -0.031 0.000 0.760 304 E CB 2.349 32.034 29.700 -0.025 0.000 1.206 304 E HN 0.366 nan 8.360 nan 0.000 0.419 305 I N 3.996 124.530 120.570 -0.059 0.000 2.466 305 I HA 0.471 4.644 4.170 0.004 0.000 0.289 305 I C -1.173 174.920 176.117 -0.041 0.000 1.026 305 I CA -0.795 60.476 61.300 -0.047 0.000 1.078 305 I CB 0.979 38.962 38.000 -0.028 0.000 1.249 305 I HN 0.557 nan 8.210 nan 0.000 0.429 306 R N 7.758 128.245 120.500 -0.021 0.000 2.272 306 R HA 0.415 4.757 4.340 0.004 0.000 0.323 306 R C -0.429 175.870 176.300 -0.001 0.000 1.002 306 R CA -0.446 55.643 56.100 -0.018 0.000 0.900 306 R CB 0.997 31.288 30.300 -0.014 0.000 1.151 306 R HN 0.662 nan 8.270 nan 0.000 0.507 307 L N 2.295 123.521 121.223 0.006 0.000 3.014 307 L HA 0.108 4.451 4.340 0.004 0.000 0.263 307 L C 0.748 177.620 176.870 0.004 0.000 1.207 307 L CA -0.218 54.638 54.840 0.028 0.000 1.017 307 L CB 0.076 42.186 42.059 0.086 0.000 1.360 307 L HN 0.575 nan 8.230 nan 0.000 0.560 308 E N 0.748 120.933 120.200 -0.025 0.000 2.390 308 E HA 0.003 4.355 4.350 0.004 0.000 0.261 308 E C -0.435 176.149 176.600 -0.027 0.000 1.076 308 E CA -0.237 56.130 56.400 -0.055 0.000 0.905 308 E CB 0.589 30.235 29.700 -0.091 0.000 0.984 308 E HN 0.266 nan 8.360 nan 0.000 0.427 309 Q N 0.367 120.148 119.800 -0.031 0.000 2.468 309 Q HA -0.173 4.169 4.340 0.004 0.000 0.289 309 Q C -0.413 175.589 176.000 0.003 0.000 1.299 309 Q CA 0.667 56.467 55.803 -0.005 0.000 0.838 309 Q CB -1.298 27.445 28.738 0.008 0.000 1.195 309 Q HN 0.595 nan 8.270 nan 0.000 0.456 310 N N -0.376 118.326 118.700 0.004 0.000 3.178 310 N HA 0.404 5.147 4.740 0.004 0.000 0.352 310 N C 0.657 176.174 175.510 0.011 0.000 1.423 310 N CA 0.415 53.470 53.050 0.010 0.000 0.698 310 N CB 0.729 39.224 38.487 0.013 0.000 1.400 310 N HN 0.222 nan 8.380 nan 0.000 0.586 311 T N -1.701 112.861 114.554 0.013 0.000 3.487 311 T HA 0.443 4.795 4.350 0.004 0.000 0.287 311 T C 0.306 175.014 174.700 0.014 0.000 1.004 311 T CA -0.350 61.758 62.100 0.014 0.000 0.977 311 T CB -1.079 67.796 68.868 0.012 0.000 1.180 311 T HN 0.269 nan 8.240 nan 0.000 0.490 312 I N 1.879 122.461 120.570 0.019 0.000 2.710 312 I HA 0.166 4.339 4.170 0.004 0.000 0.286 312 I C 1.341 177.472 176.117 0.023 0.000 1.181 312 I CA 0.111 61.425 61.300 0.022 0.000 1.430 312 I CB 0.838 38.860 38.000 0.038 0.000 1.367 312 I HN 0.247 nan 8.210 nan 0.000 0.577 313 K N 3.894 124.304 120.400 0.016 0.000 2.387 313 K HA 0.306 4.628 4.320 0.004 0.000 0.197 313 K C -0.514 176.094 176.600 0.013 0.000 1.127 313 K CA 0.345 56.641 56.287 0.015 0.000 0.950 313 K CB 0.949 33.453 32.500 0.007 0.000 1.017 313 K HN 0.377 nan 8.250 nan 0.000 0.519 314 V N 2.383 122.300 119.914 0.004 0.000 2.760 314 V HA 0.310 4.432 4.120 0.004 0.000 0.309 314 V C -1.128 174.955 176.094 -0.019 0.000 1.077 314 V CA -0.903 61.392 62.300 -0.009 0.000 0.910 314 V CB 2.323 34.132 31.823 -0.024 0.000 1.008 314 V HN 0.056 nan 8.190 nan 0.000 0.424 315 I N 6.523 127.077 120.570 -0.027 0.000 2.306 315 I HA 0.388 4.561 4.170 0.004 0.000 0.288 315 I C -2.197 173.846 176.117 -0.124 0.000 1.036 315 I CA -2.447 58.813 61.300 -0.068 0.000 1.221 315 I CB 1.239 39.222 38.000 -0.028 0.000 1.385 315 I HN 0.393 nan 8.210 nan 0.000 0.472 316 P HA 0.322 nan 4.420 nan 0.000 0.276 316 P C -2.691 174.514 177.300 -0.159 0.000 1.252 316 P CA -1.907 61.112 63.100 -0.134 0.000 0.802 316 P CB -0.349 31.277 31.700 -0.124 0.000 1.035 317 P HA -0.020 nan 4.420 nan 0.000 0.261 317 P C 0.928 178.147 177.300 -0.135 0.000 1.173 317 P CA 1.462 64.490 63.100 -0.120 0.000 0.760 317 P CB -0.457 31.189 31.700 -0.089 0.000 0.783 318 G N 3.489 112.209 108.800 -0.133 0.000 2.416 318 G HA2 -0.296 3.666 3.960 0.004 0.000 0.301 318 G HA3 -0.296 3.666 3.960 0.004 0.000 0.301 318 G C 1.261 176.066 174.900 -0.160 0.000 0.985 318 G CA 0.425 45.454 45.100 -0.118 0.000 0.934 318 G HN 0.670 nan 8.290 nan 0.000 0.513 319 A N -0.678 121.991 122.820 -0.252 0.000 1.917 319 A HA 0.085 4.407 4.320 0.004 0.000 0.219 319 A C 1.896 179.195 177.584 -0.475 0.000 1.182 319 A CA 2.037 53.814 52.037 -0.432 0.000 0.633 319 A CB -0.305 18.296 19.000 -0.664 0.000 0.819 319 A HN 0.767 nan 8.150 nan 0.000 0.448 320 F N -0.569 119.416 119.950 0.058 0.000 2.749 320 F HA 0.098 4.627 4.527 0.002 0.000 0.300 320 F C 2.361 178.238 175.800 0.128 0.000 1.103 320 F CA 0.488 58.624 58.000 0.226 0.000 1.342 320 F CB 0.089 39.263 39.000 0.290 0.000 1.098 320 F HN 0.059 nan 8.300 nan 0.000 0.586 321 S N 1.045 116.804 115.700 0.098 0.000 2.402 321 S HA -0.151 4.322 4.470 0.004 0.000 0.233 321 S C -0.661 173.880 174.600 -0.099 0.000 1.030 321 S CA 1.358 59.570 58.200 0.019 0.000 1.003 321 S CB -1.127 62.059 63.200 -0.024 0.000 0.813 321 S HN 0.250 nan 8.310 nan 0.000 0.477 322 P HA -0.035 nan 4.420 nan 0.000 0.228 322 P C -0.308 176.678 177.300 -0.525 0.000 1.151 322 P CA 0.890 63.659 63.100 -0.551 0.000 0.770 322 P CB -0.092 31.037 31.700 -0.951 0.000 0.786 323 Y N -0.749 119.614 120.300 0.104 0.000 2.553 323 Y HA 0.267 4.820 4.550 0.005 0.000 0.369 323 Y C 1.324 177.289 175.900 0.108 0.000 0.964 323 Y CA -0.712 57.456 58.100 0.113 0.000 1.156 323 Y CB 0.420 38.974 38.460 0.156 0.000 1.218 323 Y HN -0.230 nan 8.280 nan 0.000 0.630 324 K N 0.482 120.977 120.400 0.159 0.000 2.504 324 K HA -0.043 4.280 4.320 0.004 0.000 0.195 324 K C 0.818 177.489 176.600 0.119 0.000 1.036 324 K CA 0.731 57.093 56.287 0.124 0.000 0.984 324 K CB 0.173 32.721 32.500 0.080 0.000 0.788 324 K HN 0.519 nan 8.250 nan 0.000 0.488 325 K N 0.809 121.289 120.400 0.132 0.000 2.387 325 K HA 0.188 4.510 4.320 0.004 0.000 0.198 325 K C 0.249 176.904 176.600 0.091 0.000 1.022 325 K CA -0.177 56.170 56.287 0.100 0.000 1.128 325 K CB 0.252 32.806 32.500 0.090 0.000 0.853 325 K HN 0.035 nan 8.250 nan 0.000 0.523 326 L N 1.630 122.922 121.223 0.116 0.000 2.455 326 L HA 0.028 4.370 4.340 0.004 0.000 0.272 326 L C 1.435 178.326 176.870 0.036 0.000 1.174 326 L CA 0.118 55.005 54.840 0.077 0.000 0.869 326 L CB 0.500 42.618 42.059 0.098 0.000 1.130 326 L HN 0.115 nan 8.230 nan 0.000 0.474 327 R N 2.323 122.827 120.500 0.007 0.000 2.287 327 R HA 0.218 4.560 4.340 0.004 0.000 0.197 327 R C 0.347 176.622 176.300 -0.042 0.000 0.900 327 R CA 0.088 56.182 56.100 -0.010 0.000 1.052 327 R CB 0.468 30.767 30.300 -0.002 0.000 1.117 327 R HN 0.506 nan 8.270 nan 0.000 0.568 328 R N 0.855 121.322 120.500 -0.055 0.000 2.538 328 R HA 0.479 4.821 4.340 0.004 0.000 0.292 328 R C -1.419 174.810 176.300 -0.119 0.000 1.008 328 R CA -0.314 55.737 56.100 -0.081 0.000 0.896 328 R CB 1.264 31.531 30.300 -0.056 0.000 1.187 328 R HN -0.083 nan 8.270 nan 0.000 0.440 329 I N 3.114 123.581 120.570 -0.173 0.000 2.436 329 I HA 0.271 4.443 4.170 0.004 0.000 0.289 329 I C -0.993 175.020 176.117 -0.173 0.000 1.010 329 I CA -0.836 60.323 61.300 -0.236 0.000 1.098 329 I CB 2.090 39.833 38.000 -0.428 0.000 1.266 329 I HN 0.527 nan 8.210 nan 0.000 0.434 330 D N 7.311 127.635 120.400 -0.125 0.000 2.425 330 D HA 0.391 5.033 4.640 0.004 0.000 0.240 330 D C -0.211 176.036 176.300 -0.088 0.000 1.080 330 D CA -0.187 53.750 54.000 -0.105 0.000 0.836 330 D CB 1.749 42.504 40.800 -0.076 0.000 1.125 330 D HN 0.460 nan 8.370 nan 0.000 0.525 331 L N 2.636 123.803 121.223 -0.094 0.000 3.122 331 L HA 0.123 4.466 4.340 0.004 0.000 0.274 331 L C 0.771 177.569 176.870 -0.119 0.000 1.222 331 L CA -0.248 54.570 54.840 -0.037 0.000 1.028 331 L CB 0.414 42.516 42.059 0.072 0.000 1.386 331 L HN 0.282 nan 8.230 nan 0.000 0.578 332 S N -1.009 114.517 115.700 -0.289 0.000 2.585 332 S HA 0.149 4.621 4.470 0.004 0.000 0.273 332 S C 0.758 175.167 174.600 -0.319 0.000 1.339 332 S CA -0.407 57.466 58.200 -0.545 0.000 1.028 332 S CB 0.676 63.016 63.200 -1.434 0.000 0.906 332 S HN 0.420 nan 8.310 nan 0.000 0.528 333 N N 1.722 120.284 118.700 -0.230 0.000 2.714 333 N HA -0.144 4.599 4.740 0.004 0.000 0.253 333 N C -0.537 174.955 175.510 -0.029 0.000 1.024 333 N CA 0.700 53.715 53.050 -0.060 0.000 0.726 333 N CB -1.633 36.847 38.487 -0.011 0.000 0.908 333 N HN 0.719 nan 8.380 nan 0.000 0.542 334 N N 0.230 118.918 118.700 -0.019 0.000 3.040 334 N HA 0.298 5.040 4.740 0.004 0.000 0.339 334 N C 0.228 175.750 175.510 0.020 0.000 1.387 334 N CA -0.308 52.745 53.050 0.006 0.000 0.745 334 N CB 0.425 38.921 38.487 0.015 0.000 1.237 334 N HN 0.169 nan 8.380 nan 0.000 0.565 335 Q N 0.560 120.375 119.800 0.025 0.000 2.144 335 Q HA 0.419 4.761 4.340 0.004 0.000 0.305 335 Q C -0.836 175.183 176.000 0.031 0.000 0.876 335 Q CA -0.177 55.643 55.803 0.028 0.000 1.130 335 Q CB 0.460 29.211 28.738 0.022 0.000 1.267 335 Q HN 0.431 nan 8.270 nan 0.000 0.433 336 I N 1.489 122.083 120.570 0.041 0.000 2.581 336 I HA -0.062 4.110 4.170 0.004 0.000 0.285 336 I C 1.086 177.230 176.117 0.045 0.000 1.129 336 I CA 0.531 61.860 61.300 0.047 0.000 1.397 336 I CB 0.895 38.939 38.000 0.072 0.000 1.399 336 I HN 0.244 nan 8.210 nan 0.000 0.537 337 S N 3.554 119.273 115.700 0.032 0.000 2.603 337 S HA 0.225 4.698 4.470 0.004 0.000 0.232 337 S C 0.130 174.741 174.600 0.019 0.000 1.016 337 S CA -0.495 57.721 58.200 0.027 0.000 0.976 337 S CB 0.151 63.362 63.200 0.019 0.000 0.921 337 S HN 0.715 nan 8.310 nan 0.000 0.516 338 E N 0.543 120.753 120.200 0.016 0.000 2.311 338 E HA 0.595 4.947 4.350 0.004 0.000 0.281 338 E C -2.018 174.578 176.600 -0.006 0.000 0.905 338 E CA -0.775 55.625 56.400 0.001 0.000 0.778 338 E CB 1.208 30.902 29.700 -0.010 0.000 1.240 338 E HN 0.269 nan 8.360 nan 0.000 0.410 339 L N 3.186 124.398 121.223 -0.018 0.000 2.409 339 L HA 0.738 5.080 4.340 0.004 0.000 0.272 339 L C 0.004 176.823 176.870 -0.085 0.000 0.980 339 L CA -0.826 53.986 54.840 -0.048 0.000 0.826 339 L CB 1.960 44.009 42.059 -0.016 0.000 1.268 339 L HN 0.696 nan 8.230 nan 0.000 0.407 340 A N 3.968 126.717 122.820 -0.118 0.000 2.483 340 A HA 0.457 4.780 4.320 0.004 0.000 0.238 340 A C -1.596 175.906 177.584 -0.137 0.000 1.070 340 A CA -0.729 51.237 52.037 -0.118 0.000 0.770 340 A CB -0.112 18.811 19.000 -0.127 0.000 1.008 340 A HN 0.668 nan 8.150 nan 0.000 0.497 341 P HA -0.079 nan 4.420 nan 0.000 0.221 341 P C 0.225 177.467 177.300 -0.098 0.000 1.150 341 P CA 1.399 64.437 63.100 -0.104 0.000 0.800 341 P CB -0.016 31.637 31.700 -0.079 0.000 0.787 342 D N -1.121 119.220 120.400 -0.097 0.000 2.395 342 D HA 0.194 4.836 4.640 0.004 0.000 0.226 342 D C 1.453 177.677 176.300 -0.127 0.000 1.146 342 D CA -0.318 53.636 54.000 -0.077 0.000 0.830 342 D CB -0.762 40.005 40.800 -0.055 0.000 0.958 342 D HN 0.011 nan 8.370 nan 0.000 0.501 343 A N 0.283 122.944 122.820 -0.266 0.000 1.948 343 A HA -0.127 4.195 4.320 0.004 0.000 0.220 343 A C 1.181 178.487 177.584 -0.464 0.000 1.177 343 A CA 0.934 52.670 52.037 -0.502 0.000 0.636 343 A CB -0.794 17.675 19.000 -0.884 0.000 0.815 343 A HN 0.351 nan 8.150 nan 0.000 0.449 344 F N -0.701 119.338 119.950 0.148 0.000 2.735 344 F HA 0.289 4.817 4.527 0.002 0.000 0.304 344 F C 0.652 176.514 175.800 0.103 0.000 1.119 344 F CA -0.527 57.574 58.000 0.168 0.000 1.280 344 F CB 0.030 39.124 39.000 0.156 0.000 0.994 344 F HN 0.183 nan 8.300 nan 0.000 0.520 345 Q N 1.092 120.986 119.800 0.157 0.000 2.289 345 Q HA 0.346 4.688 4.340 0.004 0.000 0.273 345 Q C 1.331 177.389 176.000 0.097 0.000 1.029 345 Q CA 1.178 57.040 55.803 0.098 0.000 0.896 345 Q CB 0.723 29.484 28.738 0.038 0.000 1.182 345 Q HN 0.672 nan 8.270 nan 0.000 0.385 346 G N 3.511 112.362 108.800 0.085 0.000 2.179 346 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 346 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 346 G C 0.233 175.192 174.900 0.098 0.000 0.977 346 G CA 0.171 45.319 45.100 0.081 0.000 0.641 346 G HN 0.627 nan 8.290 nan 0.000 0.533 347 L N 1.054 122.351 121.223 0.123 0.000 2.511 347 L HA 0.228 4.570 4.340 0.004 0.000 0.239 347 L C 2.115 179.035 176.870 0.083 0.000 1.400 347 L CA -0.146 54.768 54.840 0.124 0.000 1.226 347 L CB -0.119 42.040 42.059 0.167 0.000 1.475 347 L HN 0.253 nan 8.230 nan 0.000 0.428 348 R N -0.370 120.183 120.500 0.088 0.000 2.285 348 R HA -0.066 4.276 4.340 0.004 0.000 0.213 348 R C 1.465 177.825 176.300 0.100 0.000 1.068 348 R CA 0.799 56.962 56.100 0.106 0.000 1.004 348 R CB 0.319 30.708 30.300 0.148 0.000 0.873 348 R HN 0.395 nan 8.270 nan 0.000 0.467 349 S N 0.052 115.798 115.700 0.076 0.000 2.524 349 S HA 0.085 4.557 4.470 0.004 0.000 0.215 349 S C 0.023 174.645 174.600 0.035 0.000 0.986 349 S CA -0.537 57.698 58.200 0.059 0.000 0.911 349 S CB 0.312 63.546 63.200 0.056 0.000 0.805 349 S HN 0.137 nan 8.310 nan 0.000 0.501 350 L N 3.379 124.618 121.223 0.026 0.000 2.584 350 L HA 0.100 4.443 4.340 0.004 0.000 0.272 350 L C 0.707 177.556 176.870 -0.034 0.000 1.195 350 L CA 0.526 55.358 54.840 -0.014 0.000 0.920 350 L CB 0.270 42.308 42.059 -0.035 0.000 1.173 350 L HN -0.009 nan 8.230 nan 0.000 0.489 351 N N 1.129 119.802 118.700 -0.044 0.000 2.454 351 N HA 0.070 4.812 4.740 0.004 0.000 0.177 351 N C -0.325 175.137 175.510 -0.081 0.000 1.049 351 N CA 0.809 53.830 53.050 -0.048 0.000 0.887 351 N CB 0.309 38.777 38.487 -0.032 0.000 1.095 351 N HN 0.675 nan 8.380 nan 0.000 0.446 352 S N 0.422 116.064 115.700 -0.097 0.000 2.614 352 S HA 0.546 5.018 4.470 0.004 0.000 0.288 352 S C -1.230 173.271 174.600 -0.164 0.000 1.137 352 S CA -0.824 57.305 58.200 -0.118 0.000 0.992 352 S CB 1.963 65.113 63.200 -0.083 0.000 1.026 352 S HN 0.015 nan 8.310 nan 0.000 0.486 353 L N 4.055 125.158 121.223 -0.201 0.000 2.345 353 L HA 0.673 5.015 4.340 0.004 0.000 0.274 353 L C -1.383 175.388 176.870 -0.165 0.000 0.999 353 L CA -0.524 54.160 54.840 -0.259 0.000 0.849 353 L CB 1.426 43.246 42.059 -0.398 0.000 1.220 353 L HN 0.684 nan 8.230 nan 0.000 0.422 354 V N 7.330 127.173 119.914 -0.119 0.000 2.313 354 V HA 0.362 4.484 4.120 0.004 0.000 0.278 354 V C 0.427 176.477 176.094 -0.073 0.000 1.017 354 V CA -0.145 62.130 62.300 -0.041 0.000 0.823 354 V CB 1.346 33.159 31.823 -0.017 0.000 1.010 354 V HN 0.686 nan 8.190 nan 0.000 0.443 355 L N 5.401 126.625 121.223 0.001 0.000 3.267 355 L HA 0.320 4.663 4.340 0.004 0.000 0.289 355 L C 0.211 177.110 176.870 0.048 0.000 1.260 355 L CA -0.463 54.389 54.840 0.020 0.000 1.034 355 L CB 0.196 42.328 42.059 0.121 0.000 1.413 355 L HN 0.740 nan 8.230 nan 0.000 0.594 356 Y N -0.774 119.564 120.300 0.064 0.000 2.480 356 Y HA 0.517 5.069 4.550 0.004 0.000 0.338 356 Y C 1.207 177.149 175.900 0.071 0.000 1.220 356 Y CA -0.522 57.622 58.100 0.073 0.000 1.430 356 Y CB 0.184 38.684 38.460 0.066 0.000 1.311 356 Y HN 0.162 nan 8.280 nan 0.000 0.575 357 G N 2.294 111.260 108.800 0.276 0.000 2.256 357 G HA2 -0.257 3.705 3.960 0.004 0.000 0.272 357 G HA3 -0.257 3.705 3.960 0.004 0.000 0.272 357 G C -0.381 174.572 174.900 0.088 0.000 1.076 357 G CA 0.083 45.299 45.100 0.192 0.000 0.882 357 G HN 0.832 nan 8.290 nan 0.000 0.497 358 N N -0.617 118.135 118.700 0.088 0.000 3.124 358 N HA 0.510 5.252 4.740 0.004 0.000 0.350 358 N C 0.624 176.174 175.510 0.067 0.000 1.411 358 N CA -0.553 52.537 53.050 0.066 0.000 0.729 358 N CB 0.604 39.131 38.487 0.066 0.000 1.379 358 N HN 0.239 nan 8.380 nan 0.000 0.599 359 K N 0.694 121.129 120.400 0.059 0.000 2.792 359 K HA 0.441 4.763 4.320 0.004 0.000 0.207 359 K C -0.403 176.228 176.600 0.051 0.000 1.103 359 K CA -0.099 56.217 56.287 0.049 0.000 1.048 359 K CB 0.398 32.920 32.500 0.036 0.000 0.777 359 K HN 0.355 nan 8.250 nan 0.000 0.468 360 I N 2.239 122.850 120.570 0.068 0.000 2.533 360 I HA -0.064 4.109 4.170 0.004 0.000 0.284 360 I C 1.544 177.699 176.117 0.062 0.000 1.109 360 I CA 0.305 61.648 61.300 0.072 0.000 1.412 360 I CB 1.142 39.206 38.000 0.106 0.000 1.396 360 I HN 0.263 nan 8.210 nan 0.000 0.543 361 T N 0.118 114.700 114.554 0.046 0.000 3.000 361 T HA 0.087 4.439 4.350 0.004 0.000 0.248 361 T C 0.305 175.026 174.700 0.034 0.000 1.034 361 T CA 0.203 62.323 62.100 0.035 0.000 1.060 361 T CB 0.161 69.041 68.868 0.020 0.000 0.983 361 T HN 0.612 nan 8.240 nan 0.000 0.482 362 E N 0.508 120.726 120.200 0.031 0.000 2.372 362 E HA 0.603 4.955 4.350 0.004 0.000 0.279 362 E C -1.586 175.019 176.600 0.009 0.000 0.946 362 E CA -1.192 55.218 56.400 0.017 0.000 0.769 362 E CB 0.820 30.520 29.700 -0.001 0.000 1.230 362 E HN 0.423 nan 8.360 nan 0.000 0.442 363 L N 2.735 123.954 121.223 -0.007 0.000 2.262 363 L HA 0.509 4.852 4.340 0.004 0.000 0.288 363 L C -1.970 174.836 176.870 -0.106 0.000 1.035 363 L CA -2.184 52.618 54.840 -0.062 0.000 0.820 363 L CB 1.236 43.263 42.059 -0.055 0.000 1.204 363 L HN 0.542 nan 8.230 nan 0.000 0.424 364 P HA -0.006 nan 4.420 nan 0.000 0.270 364 P C -0.520 176.707 177.300 -0.121 0.000 1.223 364 P CA -0.499 62.541 63.100 -0.098 0.000 0.785 364 P CB 0.677 32.324 31.700 -0.088 0.000 0.923 365 K N 1.298 121.645 120.400 -0.089 0.000 2.511 365 K HA 0.014 4.336 4.320 0.004 0.000 0.280 365 K C 0.235 176.785 176.600 -0.084 0.000 1.008 365 K CA 0.780 57.019 56.287 -0.081 0.000 1.050 365 K CB -0.439 32.028 32.500 -0.054 0.000 0.889 365 K HN 0.488 nan 8.250 nan 0.000 0.484 366 S N 1.827 117.478 115.700 -0.081 0.000 2.931 366 S HA -0.157 4.315 4.470 0.004 0.000 0.271 366 S C 0.668 175.217 174.600 -0.086 0.000 1.309 366 S CA 0.710 58.876 58.200 -0.057 0.000 1.181 366 S CB -1.287 61.894 63.200 -0.033 0.000 1.435 366 S HN 0.754 nan 8.310 nan 0.000 0.670 367 L N 0.761 121.859 121.223 -0.209 0.000 2.081 367 L HA 0.083 4.425 4.340 0.004 0.000 0.212 367 L C 1.248 177.999 176.870 -0.198 0.000 1.080 367 L CA 2.220 56.880 54.840 -0.299 0.000 0.754 367 L CB -0.377 41.318 42.059 -0.606 0.000 0.893 367 L HN 0.551 nan 8.230 nan 0.000 0.433 368 F N -0.987 119.037 119.950 0.124 0.000 2.647 368 F HA 0.247 4.775 4.527 0.002 0.000 0.300 368 F C 0.901 176.702 175.800 0.002 0.000 1.106 368 F CA -0.670 57.383 58.000 0.088 0.000 1.313 368 F CB -0.201 38.873 39.000 0.123 0.000 1.007 368 F HN 0.024 nan 8.300 nan 0.000 0.536 369 E N 0.958 121.214 120.200 0.093 0.000 2.415 369 E HA 0.255 4.607 4.350 0.004 0.000 0.263 369 E C 1.253 177.783 176.600 -0.117 0.000 0.995 369 E CA 0.881 57.276 56.400 -0.008 0.000 0.915 369 E CB 0.427 30.129 29.700 0.003 0.000 0.951 369 E HN 0.514 nan 8.360 nan 0.000 0.449 370 G N 4.013 112.565 108.800 -0.412 0.000 2.143 370 G HA2 -0.269 3.693 3.960 0.004 0.000 0.249 370 G HA3 -0.269 3.693 3.960 0.004 0.000 0.249 370 G C 0.326 174.794 174.900 -0.720 0.000 0.981 370 G CA 0.280 44.932 45.100 -0.748 0.000 0.665 370 G HN 0.545 nan 8.290 nan 0.000 0.528 371 L N 0.844 121.774 121.223 -0.489 0.000 2.727 371 L HA 0.398 4.740 4.340 0.004 0.000 0.237 371 L C 1.568 178.341 176.870 -0.161 0.000 1.370 371 L CA -0.580 54.131 54.840 -0.214 0.000 1.248 371 L CB -0.604 41.415 42.059 -0.065 0.000 1.556 371 L HN 0.201 nan 8.230 nan 0.000 0.420 372 F N -0.923 119.066 119.950 0.065 0.000 2.451 372 F HA -0.114 4.415 4.527 0.003 0.000 0.299 372 F C 2.147 177.972 175.800 0.042 0.000 1.101 372 F CA 0.458 58.492 58.000 0.057 0.000 1.436 372 F CB 0.085 39.108 39.000 0.038 0.000 1.074 372 F HN 0.289 nan 8.300 nan 0.000 0.553 373 S N -0.139 115.660 115.700 0.164 0.000 2.556 373 S HA 0.122 4.594 4.470 0.004 0.000 0.216 373 S C 0.463 175.085 174.600 0.036 0.000 0.970 373 S CA -0.331 57.926 58.200 0.095 0.000 0.912 373 S CB -0.087 63.156 63.200 0.072 0.000 0.790 373 S HN 0.069 nan 8.310 nan 0.000 0.504 374 L N 2.399 123.626 121.223 0.006 0.000 2.455 374 L HA 0.119 4.461 4.340 0.004 0.000 0.272 374 L C 0.842 177.673 176.870 -0.065 0.000 1.174 374 L CA 0.994 55.799 54.840 -0.059 0.000 0.869 374 L CB 0.564 42.556 42.059 -0.110 0.000 1.130 374 L HN 0.085 nan 8.230 nan 0.000 0.474 375 Q N 3.530 123.280 119.800 -0.083 0.000 2.288 375 Q HA 0.276 4.618 4.340 0.004 0.000 0.256 375 Q C -0.924 175.002 176.000 -0.125 0.000 0.835 375 Q CA -0.221 55.530 55.803 -0.086 0.000 0.958 375 Q CB 0.939 29.642 28.738 -0.059 0.000 1.125 375 Q HN 0.539 nan 8.270 nan 0.000 0.513 376 L N 1.242 122.383 121.223 -0.137 0.000 2.376 376 L HA 0.543 4.886 4.340 0.004 0.000 0.275 376 L C -1.904 174.850 176.870 -0.194 0.000 0.987 376 L CA -0.884 53.864 54.840 -0.153 0.000 0.828 376 L CB 1.758 43.753 42.059 -0.107 0.000 1.249 376 L HN -0.082 nan 8.230 nan 0.000 0.409 377 L N 6.251 127.333 121.223 -0.234 0.000 2.406 377 L HA 0.582 4.924 4.340 0.004 0.000 0.270 377 L C -1.699 175.067 176.870 -0.174 0.000 0.982 377 L CA -0.215 54.465 54.840 -0.268 0.000 0.843 377 L CB 1.602 43.395 42.059 -0.443 0.000 1.225 377 L HN 0.574 nan 8.230 nan 0.000 0.412 378 L N 6.657 127.843 121.223 -0.062 0.000 2.277 378 L HA 0.416 4.758 4.340 0.004 0.000 0.284 378 L C 0.324 177.265 176.870 0.118 0.000 1.028 378 L CA -0.186 54.686 54.840 0.052 0.000 0.835 378 L CB 1.282 43.440 42.059 0.165 0.000 1.215 378 L HN 0.639 nan 8.230 nan 0.000 0.425 379 L N 2.803 124.104 121.223 0.130 0.000 2.910 379 L HA 0.163 4.505 4.340 0.004 0.000 0.252 379 L C 0.713 177.709 176.870 0.210 0.000 1.195 379 L CA -0.345 54.609 54.840 0.189 0.000 1.003 379 L CB -0.182 42.011 42.059 0.223 0.000 1.328 379 L HN 0.677 nan 8.230 nan 0.000 0.540 380 N N 1.418 120.255 118.700 0.228 0.000 2.340 380 N HA 0.049 4.792 4.740 0.004 0.000 0.236 380 N C 0.789 176.442 175.510 0.238 0.000 1.296 380 N CA 0.644 53.842 53.050 0.246 0.000 0.896 380 N CB 0.642 39.289 38.487 0.267 0.000 1.127 380 N HN 0.065 nan 8.380 nan 0.000 0.442 381 A N -0.570 122.370 122.820 0.200 0.000 2.610 381 A HA -0.225 4.098 4.320 0.004 0.000 0.299 381 A C -0.369 177.296 177.584 0.135 0.000 1.487 381 A CA 0.594 52.727 52.037 0.159 0.000 0.743 381 A CB -2.189 16.928 19.000 0.195 0.000 1.070 381 A HN 0.834 nan 8.150 nan 0.000 0.439 382 N N -0.878 117.888 118.700 0.110 0.000 3.294 382 N HA 0.534 5.277 4.740 0.004 0.000 0.355 382 N C 0.250 175.795 175.510 0.059 0.000 1.497 382 N CA -0.519 52.586 53.050 0.093 0.000 0.707 382 N CB 0.748 39.305 38.487 0.116 0.000 1.732 382 N HN 0.362 nan 8.380 nan 0.000 0.640 383 K N 0.740 121.172 120.400 0.053 0.000 2.758 383 K HA 0.451 4.773 4.320 0.004 0.000 0.208 383 K C -0.423 176.197 176.600 0.033 0.000 1.091 383 K CA -0.119 56.186 56.287 0.030 0.000 1.059 383 K CB 0.162 32.677 32.500 0.024 0.000 0.801 383 K HN 0.362 nan 8.250 nan 0.000 0.470 384 I N 3.387 123.989 120.570 0.052 0.000 2.581 384 I HA -0.099 4.073 4.170 0.004 0.000 0.285 384 I C 0.354 176.495 176.117 0.039 0.000 1.129 384 I CA -0.129 61.209 61.300 0.063 0.000 1.397 384 I CB -0.255 37.811 38.000 0.110 0.000 1.399 384 I HN 0.333 nan 8.210 nan 0.000 0.537 388 R N 0.931 121.377 120.500 -0.091 0.000 2.623 388 R HA 0.089 4.431 4.340 0.004 0.000 0.271 388 R C 1.029 177.257 176.300 -0.121 0.000 1.043 388 R CA -0.199 55.843 56.100 -0.096 0.000 1.083 388 R CB 1.129 31.369 30.300 -0.099 0.000 0.974 388 R HN 0.454 nan 8.270 nan 0.000 0.436 389 V N 2.247 122.102 119.914 -0.099 0.000 2.568 389 V HA -0.230 3.893 4.120 0.004 0.000 0.253 389 V C 1.255 177.298 176.094 -0.085 0.000 1.072 389 V CA 2.432 64.667 62.300 -0.108 0.000 1.084 389 V CB -0.452 31.303 31.823 -0.114 0.000 0.676 389 V HN 0.856 nan 8.190 nan 0.000 0.469 390 D N -0.943 119.410 120.400 -0.078 0.000 2.388 390 D HA 0.185 4.828 4.640 0.004 0.000 0.221 390 D C 1.602 177.857 176.300 -0.075 0.000 1.133 390 D CA 0.672 54.646 54.000 -0.043 0.000 0.831 390 D CB 0.155 40.945 40.800 -0.018 0.000 0.962 390 D HN 0.311 nan 8.370 nan 0.000 0.502 391 A N 0.191 122.874 122.820 -0.229 0.000 1.978 391 A HA -0.075 4.248 4.320 0.004 0.000 0.220 391 A C 1.151 178.571 177.584 -0.274 0.000 1.170 391 A CA 0.829 52.620 52.037 -0.411 0.000 0.636 391 A CB -0.773 17.705 19.000 -0.869 0.000 0.810 391 A HN 0.363 nan 8.150 nan 0.000 0.448 392 F N -1.915 118.152 119.950 0.195 0.000 2.805 392 F HA 0.231 4.760 4.527 0.002 0.000 0.317 392 F C 1.506 177.383 175.800 0.127 0.000 1.146 392 F CA -0.299 57.796 58.000 0.159 0.000 1.265 392 F CB 0.374 39.442 39.000 0.114 0.000 0.992 392 F HN 0.107 nan 8.300 nan 0.000 0.511 393 Q N 1.274 121.206 119.800 0.219 0.000 2.152 393 Q HA -0.201 4.141 4.340 0.004 0.000 0.206 393 Q C 0.937 177.072 176.000 0.225 0.000 0.985 393 Q CA 2.063 57.975 55.803 0.181 0.000 0.863 393 Q CB -0.136 28.676 28.738 0.123 0.000 0.904 393 Q HN 0.259 nan 8.270 nan 0.000 0.422 394 D N -1.254 119.273 120.400 0.212 0.000 2.395 394 D HA 0.123 4.765 4.640 0.004 0.000 0.213 394 D C -0.271 176.174 176.300 0.241 0.000 1.110 394 D CA 0.056 54.197 54.000 0.236 0.000 0.835 394 D CB 0.311 41.035 40.800 -0.126 0.000 0.965 394 D HN 0.267 nan 8.370 nan 0.000 0.505 395 L N 1.030 122.378 121.223 0.208 0.000 2.934 395 L HA 0.164 4.507 4.340 0.004 0.000 0.233 395 L C 1.478 178.437 176.870 0.148 0.000 1.358 395 L CA -0.147 54.771 54.840 0.130 0.000 1.233 395 L CB -0.258 41.824 42.059 0.038 0.000 1.594 395 L HN 0.007 nan 8.230 nan 0.000 0.439 396 H N 0.931 120.096 119.070 0.159 0.000 2.422 396 H HA -0.099 4.462 4.556 0.008 0.000 0.298 396 H C 1.540 176.907 175.328 0.064 0.000 1.098 396 H CA 1.635 57.757 56.048 0.123 0.000 1.315 396 H CB 0.493 30.343 29.762 0.147 0.000 1.382 396 H HN 0.364 nan 8.280 nan 0.000 0.523 397 N N 0.335 119.142 118.700 0.178 0.000 2.214 397 N HA 0.033 4.776 4.740 0.004 0.000 0.214 397 N C -0.574 174.933 175.510 -0.005 0.000 1.132 397 N CA -0.142 52.964 53.050 0.093 0.000 0.856 397 N CB 0.430 38.998 38.487 0.134 0.000 1.020 397 N HN 0.217 nan 8.380 nan 0.000 0.509 398 L N 1.600 122.793 121.223 -0.050 0.000 2.455 398 L HA 0.110 4.452 4.340 0.004 0.000 0.272 398 L C 1.077 177.868 176.870 -0.132 0.000 1.174 398 L CA 0.437 55.206 54.840 -0.119 0.000 0.869 398 L CB 0.579 42.523 42.059 -0.192 0.000 1.130 398 L HN -0.014 nan 8.230 nan 0.000 0.474 399 N N 3.440 122.060 118.700 -0.133 0.000 2.510 399 N HA 0.131 4.874 4.740 0.004 0.000 0.186 399 N C -0.669 174.742 175.510 -0.165 0.000 1.051 399 N CA 0.153 53.127 53.050 -0.127 0.000 0.877 399 N CB 0.341 38.772 38.487 -0.094 0.000 1.183 399 N HN 0.372 nan 8.380 nan 0.000 0.443 400 L N 1.551 122.656 121.223 -0.197 0.000 2.404 400 L HA 0.531 4.874 4.340 0.004 0.000 0.272 400 L C -1.619 175.070 176.870 -0.302 0.000 0.980 400 L CA -0.968 53.720 54.840 -0.253 0.000 0.836 400 L CB 1.495 43.421 42.059 -0.222 0.000 1.238 400 L HN -0.114 nan 8.230 nan 0.000 0.408 401 L N 4.142 125.149 121.223 -0.359 0.000 2.325 401 L HA 0.735 5.077 4.340 0.004 0.000 0.281 401 L C -0.682 176.005 176.870 -0.305 0.000 1.004 401 L CA 0.219 54.837 54.840 -0.369 0.000 0.823 401 L CB 1.882 43.652 42.059 -0.482 0.000 1.236 401 L HN 0.690 nan 8.230 nan 0.000 0.415 402 S N 5.085 120.675 115.700 -0.184 0.000 2.456 402 S HA 0.582 5.055 4.470 0.004 0.000 0.316 402 S C 0.191 174.854 174.600 0.106 0.000 1.089 402 S CA -0.549 57.646 58.200 -0.008 0.000 1.101 402 S CB 0.607 63.869 63.200 0.103 0.000 0.995 402 S HN 0.745 nan 8.310 nan 0.000 0.468 403 L N 4.728 126.064 121.223 0.188 0.000 2.959 403 L HA 0.355 4.697 4.340 0.004 0.000 0.259 403 L C 0.016 177.030 176.870 0.240 0.000 1.185 403 L CA -0.473 54.506 54.840 0.231 0.000 0.998 403 L CB -0.123 42.101 42.059 0.275 0.000 1.337 403 L HN 0.716 nan 8.230 nan 0.000 0.555 404 Y N 2.354 122.739 120.300 0.143 0.000 2.895 404 Y HA -0.109 4.443 4.550 0.003 0.000 0.334 404 Y C 0.843 176.782 175.900 0.065 0.000 1.261 404 Y CA 0.539 58.702 58.100 0.106 0.000 1.560 404 Y CB 0.165 38.681 38.460 0.094 0.000 1.253 404 Y HN 0.274 nan 8.280 nan 0.000 0.582 405 D N 3.546 123.642 120.400 -0.507 0.000 2.848 405 D HA -0.244 4.398 4.640 0.004 0.000 0.245 405 D C -1.224 175.014 176.300 -0.103 0.000 1.122 405 D CA 0.890 54.685 54.000 -0.342 0.000 0.769 405 D CB -1.062 39.593 40.800 -0.242 0.000 1.025 405 D HN 0.760 nan 8.370 nan 0.000 0.423 406 N N 0.241 118.877 118.700 -0.108 0.000 3.455 406 N HA 0.385 5.128 4.740 0.004 0.000 0.358 406 N C 0.100 175.554 175.510 -0.094 0.000 1.580 406 N CA -0.597 52.426 53.050 -0.046 0.000 0.692 406 N CB 0.727 39.227 38.487 0.021 0.000 1.978 406 N HN 0.057 nan 8.380 nan 0.000 0.651 407 K N 1.147 121.506 120.400 -0.069 0.000 2.758 407 K HA 0.398 4.720 4.320 0.004 0.000 0.208 407 K C -0.433 176.108 176.600 -0.099 0.000 1.091 407 K CA -0.087 56.147 56.287 -0.088 0.000 1.059 407 K CB 0.300 32.772 32.500 -0.047 0.000 0.801 407 K HN 0.302 nan 8.250 nan 0.000 0.470 408 L N 1.547 122.682 121.223 -0.148 0.000 2.410 408 L HA 0.107 4.450 4.340 0.004 0.000 0.273 408 L C 1.386 178.145 176.870 -0.186 0.000 1.144 408 L CA 0.145 54.919 54.840 -0.109 0.000 0.863 408 L CB 0.625 42.659 42.059 -0.041 0.000 1.140 408 L HN 0.232 nan 8.230 nan 0.000 0.463 409 Q N 0.861 120.664 119.800 0.006 0.000 2.392 409 Q HA 0.117 4.460 4.340 0.004 0.000 0.219 409 Q C 0.322 176.486 176.000 0.274 0.000 0.895 409 Q CA 0.367 56.216 55.803 0.076 0.000 0.929 409 Q CB 1.149 29.920 28.738 0.055 0.000 1.077 409 Q HN 0.737 nan 8.270 nan 0.000 0.532 410 T N -0.570 114.162 114.554 0.296 0.000 2.821 410 T HA 0.598 4.951 4.350 0.004 0.000 0.306 410 T C -1.838 173.057 174.700 0.324 0.000 1.313 410 T CA -0.544 61.753 62.100 0.328 0.000 1.012 410 T CB 1.247 70.249 68.868 0.223 0.000 1.298 410 T HN -0.004 nan 8.240 nan 0.000 0.502 411 I N 2.284 123.035 120.570 0.301 0.000 2.466 411 I HA 0.585 4.757 4.170 0.004 0.000 0.289 411 I C 0.352 176.658 176.117 0.315 0.000 1.026 411 I CA -1.119 60.343 61.300 0.269 0.000 1.078 411 I CB 1.800 39.940 38.000 0.234 0.000 1.249 411 I HN 0.792 nan 8.210 nan 0.000 0.429 412 A N 6.179 129.045 122.820 0.077 0.000 2.488 412 A HA 0.130 4.452 4.320 0.004 0.000 0.249 412 A C 0.352 177.629 177.584 -0.511 0.000 1.083 412 A CA -0.091 51.897 52.037 -0.082 0.000 0.768 412 A CB 0.125 19.058 19.000 -0.111 0.000 1.017 412 A HN 0.780 nan 8.150 nan 0.000 0.496 413 K N 1.773 121.681 120.400 -0.819 0.000 2.473 413 K HA 0.208 4.531 4.320 0.004 0.000 0.277 413 K C 1.196 177.292 176.600 -0.840 0.000 1.052 413 K CA 1.317 56.714 56.287 -1.483 0.000 1.114 413 K CB -0.255 31.741 32.500 -0.840 0.000 0.869 413 K HN 1.517 nan 8.250 nan 0.000 0.481 414 G N 2.677 110.946 108.800 -0.884 0.000 2.253 414 G HA2 -0.238 3.724 3.960 0.004 0.000 0.209 414 G HA3 -0.238 3.724 3.960 0.004 0.000 0.209 414 G C 0.884 175.607 174.900 -0.295 0.000 0.997 414 G CA 0.218 45.062 45.100 -0.426 0.000 0.640 414 G HN 0.636 nan 8.290 nan 0.000 0.496 415 T N 0.566 114.880 114.554 -0.399 0.000 2.881 415 T HA 0.083 4.436 4.350 0.004 0.000 0.270 415 T C 1.808 176.660 174.700 0.252 0.000 1.068 415 T CA 1.376 63.417 62.100 -0.099 0.000 1.131 415 T CB -0.310 68.482 68.868 -0.126 0.000 0.871 415 T HN 0.488 nan 8.240 nan 0.000 0.479 416 F N 0.778 120.666 119.950 -0.105 0.000 2.754 416 F HA 0.115 4.644 4.527 0.003 0.000 0.297 416 F C 2.558 178.370 175.800 0.020 0.000 1.122 416 F CA -0.629 57.347 58.000 -0.041 0.000 1.400 416 F CB -0.087 38.759 39.000 -0.257 0.000 1.117 416 F HN 0.075 nan 8.300 nan 0.000 0.587 417 S N 1.298 117.090 115.700 0.154 0.000 2.387 417 S HA -0.164 4.308 4.470 0.004 0.000 0.230 417 S C -0.761 173.914 174.600 0.125 0.000 1.035 417 S CA 1.448 59.722 58.200 0.123 0.000 1.014 417 S CB -1.282 61.946 63.200 0.046 0.000 0.836 417 S HN 0.267 nan 8.310 nan 0.000 0.466 418 P HA 0.084 nan 4.420 nan 0.000 0.233 418 P C 0.013 177.360 177.300 0.078 0.000 1.167 418 P CA 0.600 63.783 63.100 0.140 0.000 0.770 418 P CB -0.077 31.736 31.700 0.189 0.000 0.837 419 L N 0.546 121.813 121.223 0.073 0.000 2.480 419 L HA 0.184 4.526 4.340 0.004 0.000 0.243 419 L C 1.421 178.254 176.870 -0.062 0.000 1.315 419 L CA -0.268 54.566 54.840 -0.010 0.000 1.231 419 L CB 0.034 42.073 42.059 -0.034 0.000 1.444 419 L HN -0.060 nan 8.230 nan 0.000 0.409 420 R N 1.172 121.554 120.500 -0.195 0.000 2.236 420 R HA 0.041 4.384 4.340 0.004 0.000 0.208 420 R C 1.460 177.640 176.300 -0.199 0.000 1.036 420 R CA 0.839 56.790 56.100 -0.249 0.000 1.001 420 R CB 0.154 30.123 30.300 -0.552 0.000 0.896 420 R HN 0.513 nan 8.270 nan 0.000 0.464 421 A N 0.642 123.351 122.820 -0.185 0.000 2.470 421 A HA 0.196 4.518 4.320 0.004 0.000 0.251 421 A C 0.590 178.116 177.584 -0.096 0.000 1.245 421 A CA -0.512 51.457 52.037 -0.113 0.000 0.932 421 A CB 0.128 19.081 19.000 -0.079 0.000 1.037 421 A HN 0.121 nan 8.150 nan 0.000 0.522 422 I N 0.298 120.807 120.570 -0.101 0.000 2.648 422 I HA 0.015 4.187 4.170 0.004 0.000 0.284 422 I C 1.022 177.082 176.117 -0.095 0.000 1.153 422 I CA 0.832 62.063 61.300 -0.116 0.000 1.426 422 I CB 0.902 38.817 38.000 -0.142 0.000 1.381 422 I HN 0.424 nan 8.210 nan 0.000 0.571 423 Q N 3.087 122.823 119.800 -0.107 0.000 2.404 423 Q HA 0.259 4.602 4.340 0.004 0.000 0.262 423 Q C -0.381 175.565 176.000 -0.091 0.000 0.846 423 Q CA 0.243 55.993 55.803 -0.088 0.000 0.978 423 Q CB 0.905 29.596 28.738 -0.079 0.000 1.156 423 Q HN 0.699 nan 8.270 nan 0.000 0.548 424 T N 0.565 115.043 114.554 -0.127 0.000 2.933 424 T HA 0.582 4.934 4.350 0.004 0.000 0.305 424 T C -1.109 173.463 174.700 -0.214 0.000 1.092 424 T CA -0.449 61.570 62.100 -0.136 0.000 1.008 424 T CB 1.792 70.577 68.868 -0.139 0.000 1.102 424 T HN -0.025 nan 8.240 nan 0.000 0.469 425 M N 2.132 121.635 119.600 -0.161 0.000 2.457 425 M HA 0.422 4.905 4.480 0.004 0.000 0.300 425 M C -1.125 175.163 176.300 -0.019 0.000 1.141 425 M CA -0.665 54.528 55.300 -0.178 0.000 0.901 425 M CB 2.258 34.787 32.600 -0.118 0.000 1.687 425 M HN 0.685 nan 8.290 nan 0.000 0.449 426 H N 3.689 122.769 119.070 0.016 0.000 2.638 426 H HA 0.394 4.953 4.556 0.005 0.000 0.303 426 H C 0.053 175.499 175.328 0.197 0.000 1.034 426 H CA -0.565 55.534 56.048 0.085 0.000 1.225 426 H CB 1.209 30.985 29.762 0.025 0.000 1.394 426 H HN 0.572 nan 8.280 nan 0.000 0.477 427 L N 1.675 123.115 121.223 0.363 0.000 2.858 427 L HA 0.364 4.706 4.340 0.004 0.000 0.251 427 L C 1.255 178.380 176.870 0.425 0.000 1.149 427 L CA -0.183 54.897 54.840 0.401 0.000 0.955 427 L CB 0.413 42.705 42.059 0.387 0.000 1.289 427 L HN 0.537 nan 8.230 nan 0.000 0.542 428 A N -0.285 122.771 122.820 0.394 0.000 2.346 428 A HA 0.195 4.517 4.320 0.004 0.000 0.255 428 A C 0.624 178.118 177.584 -0.151 0.000 1.113 428 A CA 0.031 52.218 52.037 0.250 0.000 0.798 428 A CB 0.138 19.352 19.000 0.357 0.000 1.073 428 A HN 0.391 nan 8.150 nan 0.000 0.502 429 Q N -0.590 119.064 119.800 -0.244 0.000 2.468 429 Q HA -0.151 4.192 4.340 0.004 0.000 0.289 429 Q C -0.861 174.929 176.000 -0.349 0.000 1.299 429 Q CA 1.061 56.618 55.803 -0.409 0.000 0.838 429 Q CB -1.795 26.447 28.738 -0.826 0.000 1.195 429 Q HN 0.750 nan 8.270 nan 0.000 0.456 430 N N 0.629 119.124 118.700 -0.340 0.000 2.238 430 N HA 0.321 5.063 4.740 0.004 0.000 0.302 430 N C -2.462 172.734 175.510 -0.523 0.000 1.072 430 N CA -1.414 51.311 53.050 -0.542 0.000 0.792 430 N CB 1.942 39.828 38.487 -1.002 0.000 1.425 430 N HN -0.209 nan 8.380 nan 0.000 0.478 431 P HA 0.157 nan 4.420 nan 0.000 0.232 431 P C -0.511 176.710 177.300 -0.132 0.000 1.738 431 P CA -0.004 62.978 63.100 -0.196 0.000 0.948 431 P CB -1.009 30.614 31.700 -0.128 0.000 1.943 432 F N 0.884 120.840 119.950 0.010 0.000 2.484 432 F HA 0.171 4.700 4.527 0.003 0.000 0.360 432 F C 1.478 177.278 175.800 0.001 0.000 1.101 432 F CA -0.486 57.527 58.000 0.022 0.000 1.251 432 F CB 0.574 39.596 39.000 0.036 0.000 1.132 432 F HN -0.035 nan 8.300 nan 0.000 0.570 433 I N 3.571 124.283 120.570 0.236 0.000 2.307 433 I HA 0.153 4.326 4.170 0.004 0.000 0.289 433 I C -0.691 175.471 176.117 0.076 0.000 1.021 433 I CA -0.309 61.056 61.300 0.107 0.000 1.224 433 I CB 0.940 38.999 38.000 0.098 0.000 1.376 433 I HN 0.565 nan 8.210 nan 0.000 0.470 434 c N 5.521 124.074 118.600 -0.078 0.000 2.484 434 c HA 0.225 4.798 4.570 0.004 0.000 0.494 434 c C 0.526 174.433 174.090 -0.305 0.000 1.052 434 c CA -0.591 55.539 56.329 -0.331 0.000 1.307 434 c CB -2.129 39.910 42.510 -0.785 0.000 1.464 434 c HN 0.737 nan 8.230 nan 0.000 0.564 435 D N -0.054 120.344 120.400 -0.003 0.000 2.666 435 D HA 0.180 4.822 4.640 0.004 0.000 0.252 435 D C 1.356 177.719 176.300 0.104 0.000 1.143 435 D CA -0.727 53.285 54.000 0.020 0.000 1.096 435 D CB -0.134 40.687 40.800 0.036 0.000 1.260 435 D HN 0.328 nan 8.370 nan 0.000 0.633 436 c N -1.899 116.674 118.600 -0.045 0.000 2.422 436 c HA 0.032 4.604 4.570 0.004 0.000 0.286 436 c C 2.068 176.111 174.090 -0.078 0.000 1.412 436 c CA 0.665 56.939 56.329 -0.091 0.000 1.786 436 c CB -2.062 40.321 42.510 -0.211 0.000 1.835 436 c HN 0.586 nan 8.230 nan 0.000 0.533 437 H N -0.796 118.375 119.070 0.167 0.000 2.551 437 H HA 0.217 4.775 4.556 0.004 0.000 0.266 437 H C 1.638 177.126 175.328 0.267 0.000 0.964 437 H CA 0.623 56.789 56.048 0.196 0.000 1.180 437 H CB 0.180 30.031 29.762 0.149 0.000 1.408 437 H HN 0.361 nan 8.280 nan 0.000 0.563 438 L N 0.417 121.803 121.223 0.272 0.000 2.693 438 L HA 0.137 4.479 4.340 0.004 0.000 0.235 438 L C 1.928 178.639 176.870 -0.265 0.000 1.127 438 L CA 0.524 55.382 54.840 0.031 0.000 0.914 438 L CB 0.030 42.168 42.059 0.131 0.000 1.193 438 L HN -0.008 nan 8.230 nan 0.000 0.502 439 K N 0.106 120.454 120.400 -0.086 0.000 2.063 439 K HA -0.226 4.097 4.320 0.004 0.000 0.208 439 K C 2.061 178.440 176.600 -0.369 0.000 1.048 439 K CA 2.206 58.274 56.287 -0.366 0.000 0.928 439 K CB -0.411 32.056 32.500 -0.054 0.000 0.713 439 K HN 0.608 nan 8.250 nan 0.000 0.442 440 W N 1.108 122.317 121.300 -0.152 0.000 2.331 440 W HA -0.248 4.415 4.660 0.005 0.000 0.291 440 W C 1.348 177.808 176.519 -0.099 0.000 1.214 440 W CA 0.434 57.720 57.345 -0.099 0.000 1.228 440 W CB -0.770 28.651 29.460 -0.064 0.000 1.135 440 W HN 0.158 nan 8.180 nan 0.000 0.537 441 L N 2.538 122.899 121.223 -1.436 0.000 2.131 441 L HA 0.133 4.476 4.340 0.004 0.000 0.206 441 L C 2.788 179.297 176.870 -0.602 0.000 1.087 441 L CA 2.639 56.635 54.840 -1.406 0.000 0.767 441 L CB -1.197 39.883 42.059 -1.632 0.000 0.917 441 L HN 0.008 nan 8.230 nan 0.000 0.441 442 A N -0.479 121.911 122.820 -0.717 0.000 1.883 442 A HA -0.230 4.093 4.320 0.004 0.000 0.217 442 A C 2.004 179.441 177.584 -0.245 0.000 1.186 442 A CA 1.986 53.692 52.037 -0.551 0.000 0.624 442 A CB -0.881 17.497 19.000 -1.037 0.000 0.822 442 A HN 0.519 nan 8.150 nan 0.000 0.444 443 D N -1.572 118.708 120.400 -0.201 0.000 2.104 443 D HA -0.190 4.452 4.640 0.004 0.000 0.194 443 D C 1.731 178.094 176.300 0.106 0.000 0.994 443 D CA 1.779 55.771 54.000 -0.013 0.000 0.830 443 D CB -0.602 40.213 40.800 0.025 0.000 0.959 443 D HN 0.622 nan 8.370 nan 0.000 0.452 444 Y N 1.253 121.568 120.300 0.026 0.000 2.151 444 Y HA -0.197 4.355 4.550 0.003 0.000 0.284 444 Y C 2.216 178.151 175.900 0.058 0.000 1.166 444 Y CA 1.443 59.613 58.100 0.117 0.000 1.163 444 Y CB -0.258 38.353 38.460 0.253 0.000 0.974 444 Y HN -0.075 nan 8.280 nan 0.000 0.511 445 L N -1.267 120.043 121.223 0.145 0.000 2.270 445 L HA -0.113 4.229 4.340 0.004 0.000 0.210 445 L C 2.360 179.229 176.870 -0.000 0.000 1.104 445 L CA 1.132 56.010 54.840 0.063 0.000 0.804 445 L CB -0.626 41.481 42.059 0.080 0.000 0.937 445 L HN 0.275 nan 8.230 nan 0.000 0.450 446 H N 0.224 119.255 119.070 -0.065 0.000 2.319 446 H HA -0.212 4.346 4.556 0.004 0.000 0.299 446 H C 2.419 177.700 175.328 -0.078 0.000 1.092 446 H CA 2.471 58.481 56.048 -0.063 0.000 1.302 446 H CB 0.002 29.730 29.762 -0.058 0.000 1.373 446 H HN 0.306 nan 8.280 nan 0.000 0.497 447 T N -1.559 112.916 114.554 -0.132 0.000 2.857 447 T HA -0.058 4.294 4.350 0.004 0.000 0.266 447 T C 0.639 175.190 174.700 -0.248 0.000 1.048 447 T CA 0.807 62.784 62.100 -0.205 0.000 1.139 447 T CB -0.102 68.707 68.868 -0.099 0.000 0.874 447 T HN 0.397 nan 8.240 nan 0.000 0.455 448 N N 3.135 121.653 118.700 -0.303 0.000 2.800 448 N HA 0.264 5.006 4.740 0.004 0.000 0.240 448 N C -2.979 172.414 175.510 -0.196 0.000 1.096 448 N CA -1.255 51.610 53.050 -0.308 0.000 0.877 448 N CB 1.883 40.044 38.487 -0.543 0.000 1.138 448 N HN 0.402 nan 8.380 nan 0.000 0.509 449 P HA 0.153 nan 4.420 nan 0.000 0.231 449 P C 0.733 178.010 177.300 -0.038 0.000 1.811 449 P CA -0.179 62.880 63.100 -0.068 0.000 1.051 449 P CB -0.489 31.167 31.700 -0.075 0.000 1.951 450 I N -2.705 117.854 120.570 -0.018 0.000 4.082 450 I HA 0.369 4.542 4.170 0.004 0.000 0.337 450 I C 0.380 176.513 176.117 0.027 0.000 1.352 450 I CA -0.220 61.075 61.300 -0.009 0.000 1.097 450 I CB 0.280 38.261 38.000 -0.031 0.000 1.048 450 I HN -0.106 nan 8.210 nan 0.000 0.393 451 E N 3.275 123.510 120.200 0.060 0.000 2.129 451 E HA 0.126 4.478 4.350 0.004 0.000 0.283 451 E C 0.535 177.191 176.600 0.093 0.000 1.080 451 E CA 0.225 56.681 56.400 0.094 0.000 0.867 451 E CB 1.132 30.898 29.700 0.110 0.000 1.056 451 E HN 0.451 nan 8.360 nan 0.000 0.404 452 T N -0.277 114.354 114.554 0.128 0.000 3.085 452 T HA 0.046 4.398 4.350 0.004 0.000 0.264 452 T C 1.065 175.787 174.700 0.037 0.000 1.019 452 T CA 0.255 62.405 62.100 0.084 0.000 0.910 452 T CB 0.021 68.944 68.868 0.093 0.000 1.059 452 T HN 0.210 nan 8.240 nan 0.000 0.542 453 S N 0.326 116.070 115.700 0.072 0.000 2.539 453 S HA 0.512 4.984 4.470 0.004 0.000 0.221 453 S C 1.575 176.238 174.600 0.105 0.000 0.987 453 S CA 0.141 58.352 58.200 0.017 0.000 0.929 453 S CB -0.294 62.909 63.200 0.005 0.000 0.832 453 S HN 1.291 nan 8.310 nan 0.000 0.492 454 G N 1.290 110.154 108.800 0.106 0.000 2.248 454 G HA2 0.016 3.979 3.960 0.004 0.000 0.252 454 G HA3 0.016 3.979 3.960 0.004 0.000 0.252 454 G C 0.210 175.192 174.900 0.136 0.000 1.085 454 G CA -0.255 44.907 45.100 0.102 0.000 0.845 454 G HN 1.275 nan 8.290 nan 0.000 0.494 455 A N -0.026 122.895 122.820 0.169 0.000 2.511 455 A HA 0.659 4.981 4.320 0.004 0.000 0.242 455 A C 0.902 178.594 177.584 0.180 0.000 1.069 455 A CA 0.548 52.716 52.037 0.218 0.000 0.763 455 A CB 0.308 19.475 19.000 0.279 0.000 1.001 455 A HN 0.689 nan 8.150 nan 0.000 0.498 456 R N 1.022 121.647 120.500 0.208 0.000 2.803 456 R HA 0.457 4.799 4.340 0.004 0.000 0.276 456 R C -0.970 175.451 176.300 0.202 0.000 0.978 456 R CA -0.737 55.454 56.100 0.153 0.000 0.939 456 R CB 1.591 31.948 30.300 0.096 0.000 1.179 456 R HN 0.761 nan 8.270 nan 0.000 0.472 457 c N 1.119 119.788 118.600 0.116 0.000 2.652 457 c HA 0.156 4.728 4.570 0.004 0.000 0.412 457 c C 1.962 176.087 174.090 0.057 0.000 1.294 457 c CA -0.240 56.141 56.329 0.085 0.000 2.127 457 c CB 0.555 43.040 42.510 -0.042 0.000 2.691 457 c HN 0.948 nan 8.230 nan 0.000 0.615 458 T N -2.235 112.349 114.554 0.050 0.000 3.003 458 T HA 0.229 4.581 4.350 0.004 0.000 0.261 458 T C 0.266 174.964 174.700 -0.002 0.000 1.003 458 T CA 0.123 62.231 62.100 0.013 0.000 0.917 458 T CB 0.157 69.024 68.868 -0.002 0.000 1.084 458 T HN 0.673 nan 8.240 nan 0.000 0.522 459 S N 1.953 117.650 115.700 -0.005 0.000 2.537 459 S HA 0.614 5.087 4.470 0.004 0.000 0.270 459 S C -3.126 171.441 174.600 -0.055 0.000 1.142 459 S CA -1.311 56.876 58.200 -0.021 0.000 0.870 459 S CB 2.034 65.233 63.200 -0.003 0.000 1.112 459 S HN 0.044 nan 8.310 nan 0.000 0.466 460 P HA 0.281 nan 4.420 nan 0.000 0.274 460 P C 0.332 177.604 177.300 -0.047 0.000 1.246 460 P CA -0.329 62.741 63.100 -0.050 0.000 0.795 460 P CB 0.511 32.176 31.700 -0.058 0.000 1.006 461 R N 0.181 120.662 120.500 -0.032 0.000 2.139 461 R HA -0.173 4.169 4.340 0.004 0.000 0.243 461 R C 2.524 178.804 176.300 -0.032 0.000 1.145 461 R CA 1.389 57.473 56.100 -0.027 0.000 0.976 461 R CB -0.389 29.899 30.300 -0.019 0.000 0.866 461 R HN 0.504 nan 8.270 nan 0.000 0.449 462 R N 0.988 121.464 120.500 -0.040 0.000 2.096 462 R HA -0.149 4.193 4.340 0.004 0.000 0.240 462 R C 1.717 177.985 176.300 -0.053 0.000 1.139 462 R CA 1.543 57.617 56.100 -0.043 0.000 0.952 462 R CB -0.148 30.122 30.300 -0.050 0.000 0.854 462 R HN 0.246 nan 8.270 nan 0.000 0.436 463 L N 0.530 121.706 121.223 -0.078 0.000 2.607 463 L HA 0.255 4.597 4.340 0.004 0.000 0.228 463 L C 0.591 177.421 176.870 -0.066 0.000 1.123 463 L CA -0.358 54.424 54.840 -0.098 0.000 0.890 463 L CB 0.200 42.143 42.059 -0.193 0.000 1.103 463 L HN 0.124 nan 8.230 nan 0.000 0.468 464 A N 0.969 123.762 122.820 -0.046 0.000 2.567 464 A HA 0.032 4.354 4.320 0.004 0.000 0.240 464 A C 0.910 178.487 177.584 -0.011 0.000 1.053 464 A CA 0.191 52.213 52.037 -0.024 0.000 0.755 464 A CB -0.132 18.857 19.000 -0.019 0.000 0.978 464 A HN 0.638 nan 8.150 nan 0.000 0.507 465 N N -0.305 118.396 118.700 0.002 0.000 2.863 465 N HA -0.151 4.591 4.740 0.004 0.000 0.245 465 N C -0.365 175.156 175.510 0.019 0.000 1.001 465 N CA 1.842 54.900 53.050 0.014 0.000 0.901 465 N CB -1.297 37.195 38.487 0.008 0.000 1.124 465 N HN 0.847 nan 8.380 nan 0.000 0.582 466 K N 1.296 121.703 120.400 0.011 0.000 2.218 466 K HA 0.268 4.591 4.320 0.004 0.000 0.276 466 K C 0.486 177.110 176.600 0.040 0.000 1.022 466 K CA -0.420 55.877 56.287 0.018 0.000 0.946 466 K CB 0.984 33.484 32.500 0.000 0.000 1.000 466 K HN 0.077 nan 8.250 nan 0.000 0.468 467 R N 2.346 122.876 120.500 0.050 0.000 2.484 467 R HA -0.001 4.341 4.340 0.004 0.000 0.293 467 R C 1.247 177.598 176.300 0.084 0.000 1.023 467 R CA 0.021 56.163 56.100 0.069 0.000 1.037 467 R CB 0.159 30.495 30.300 0.060 0.000 0.951 467 R HN 0.621 nan 8.270 nan 0.000 0.418 468 I N 1.980 122.610 120.570 0.100 0.000 2.454 468 I HA -0.205 3.968 4.170 0.004 0.000 0.254 468 I C 2.184 178.364 176.117 0.105 0.000 1.156 468 I CA 1.530 62.909 61.300 0.133 0.000 1.433 468 I CB -0.229 37.816 38.000 0.075 0.000 1.082 468 I HN 0.878 nan 8.210 nan 0.000 0.432 469 G N -0.254 108.589 108.800 0.072 0.000 2.534 469 G HA2 -0.137 3.826 3.960 0.004 0.000 0.217 469 G HA3 -0.137 3.826 3.960 0.004 0.000 0.217 469 G C 1.369 176.309 174.900 0.067 0.000 1.128 469 G CA 0.173 45.309 45.100 0.060 0.000 0.784 469 G HN 0.376 nan 8.290 nan 0.000 0.542 470 Q N -0.182 119.661 119.800 0.072 0.000 2.198 470 Q HA 0.305 4.647 4.340 0.004 0.000 0.209 470 Q C -0.080 175.964 176.000 0.073 0.000 0.848 470 Q CA 0.059 55.899 55.803 0.063 0.000 0.974 470 Q CB 0.990 29.758 28.738 0.049 0.000 1.115 470 Q HN 0.455 nan 8.270 nan 0.000 0.494 471 I N 1.324 121.961 120.570 0.112 0.000 2.406 471 I HA 0.251 4.423 4.170 0.004 0.000 0.290 471 I C 0.137 176.342 176.117 0.147 0.000 0.999 471 I CA -0.782 60.606 61.300 0.147 0.000 1.124 471 I CB 1.535 39.680 38.000 0.243 0.000 1.289 471 I HN -0.264 nan 8.210 nan 0.000 0.441 472 K N 3.353 123.806 120.400 0.089 0.000 2.484 472 K HA 0.047 4.370 4.320 0.004 0.000 0.280 472 K C 1.122 177.771 176.600 0.083 0.000 1.013 472 K CA 0.036 56.347 56.287 0.040 0.000 1.029 472 K CB 0.783 33.293 32.500 0.016 0.000 0.902 472 K HN 0.607 nan 8.250 nan 0.000 0.481 473 S N 2.977 118.661 115.700 -0.026 0.000 2.381 473 S HA -0.237 4.235 4.470 0.004 0.000 0.230 473 S C 1.653 176.293 174.600 0.067 0.000 1.052 473 S CA 2.021 60.176 58.200 -0.074 0.000 1.068 473 S CB -0.124 62.995 63.200 -0.135 0.000 0.918 473 S HN 0.700 nan 8.310 nan 0.000 0.448 474 K N 0.731 121.160 120.400 0.047 0.000 2.286 474 K HA -0.137 4.186 4.320 0.004 0.000 0.203 474 K C 1.307 177.963 176.600 0.094 0.000 1.045 474 K CA 1.206 57.526 56.287 0.055 0.000 0.935 474 K CB -0.219 32.294 32.500 0.022 0.000 0.737 474 K HN 0.254 nan 8.250 nan 0.000 0.460 475 K N 0.598 121.084 120.400 0.144 0.000 2.486 475 K HA 0.033 4.356 4.320 0.004 0.000 0.194 475 K C 0.071 176.705 176.600 0.057 0.000 1.033 475 K CA 0.268 56.605 56.287 0.082 0.000 1.004 475 K CB -0.009 32.517 32.500 0.043 0.000 0.798 475 K HN 0.169 nan 8.250 nan 0.000 0.495 476 F N 2.570 122.494 119.950 -0.042 0.000 2.566 476 F HA 0.138 4.668 4.527 0.004 0.000 0.349 476 F C 0.611 176.380 175.800 -0.051 0.000 1.245 476 F CA -0.376 57.595 58.000 -0.049 0.000 1.169 476 F CB 0.260 39.222 39.000 -0.064 0.000 1.470 476 F HN -0.248 nan 8.300 nan 0.000 0.634 477 R N 1.627 122.149 120.500 0.036 0.000 2.778 477 R HA 0.737 5.079 4.340 0.004 0.000 0.277 477 R C -0.962 175.322 176.300 -0.028 0.000 0.977 477 R CA -0.698 55.405 56.100 0.004 0.000 0.950 477 R CB 1.856 32.152 30.300 -0.006 0.000 1.165 477 R HN 0.478 nan 8.270 nan 0.000 0.474 478 c N 0.000 118.574 118.600 -0.044 0.000 2.653 478 c HA 0.000 4.572 4.570 0.004 0.000 0.325 478 c CA 0.000 56.304 56.329 -0.041 0.000 1.963 478 c CB 0.000 42.461 42.510 -0.082 0.000 2.134 478 c HN 0.000 nan 8.230 nan 0.000 0.568