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 1khu_1_D DATA FIRST_RESID 270 DATA SEQUENCE HWCSIVYYEL NNRVGEAFHA SSTSVLVDGF TDPSNNKNRF CLGLLSNVNR DATA SEQUENCE NSTIENTRRH IGKGVHLYYV GGEVYAECLS DSSIFVQSRN CNYHHGFHPT DATA SEQUENCE TVCKIPSGCS LKIFNNQEFA QLLAQSVNHG FETVYELTKM CTIRMSFVKG DATA SEQUENCE WGAEYHRQDV TSTPCWIEIH LHGPLQWLDK VLTQ 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 270 H HA 0.000 nan 4.556 nan 0.000 0.296 270 H C 0.000 175.245 175.328 -0.139 0.000 0.993 270 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 270 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 271 W N 2.506 123.692 121.300 -0.191 0.000 3.139 271 W HA 0.345 5.008 4.660 0.005 0.000 0.260 271 W C 0.052 176.238 176.519 -0.555 0.000 1.312 271 W CA 0.186 57.276 57.345 -0.426 0.000 1.606 271 W CB -0.216 28.822 29.460 -0.704 0.000 1.118 271 W HN 0.420 nan 8.180 nan 0.000 0.675 272 C N 1.115 119.673 119.300 -1.237 0.000 3.292 272 C HA 0.748 5.210 4.460 0.004 0.000 0.338 272 C C -0.341 174.004 174.990 -1.076 0.000 1.323 272 C CA -0.416 57.823 59.018 -1.298 0.000 1.232 272 C CB 1.434 28.265 27.740 -1.515 0.000 1.517 272 C HN 0.316 nan 8.230 nan 0.000 0.470 273 S N 0.974 116.231 115.700 -0.739 0.000 2.536 273 S HA 0.877 5.349 4.470 0.004 0.000 0.287 273 S C -1.182 173.235 174.600 -0.305 0.000 1.101 273 S CA -0.562 57.306 58.200 -0.555 0.000 0.950 273 S CB 1.170 64.139 63.200 -0.385 0.000 1.056 273 S HN 0.968 nan 8.310 nan 0.000 0.481 274 I N 1.971 122.382 120.570 -0.265 0.000 2.582 274 I HA 0.568 4.740 4.170 0.004 0.000 0.292 274 I C -1.068 175.065 176.117 0.027 0.000 1.066 274 I CA -1.055 60.227 61.300 -0.029 0.000 1.053 274 I CB 2.326 40.387 38.000 0.102 0.000 1.241 274 I HN 0.468 nan 8.210 nan 0.000 0.421 275 V N 5.243 125.247 119.914 0.150 0.000 2.555 275 V HA 0.360 4.482 4.120 0.004 0.000 0.302 275 V C -1.047 175.155 176.094 0.179 0.000 1.038 275 V CA -0.757 61.618 62.300 0.125 0.000 0.887 275 V CB 2.026 33.847 31.823 -0.002 0.000 0.991 275 V HN 0.504 nan 8.190 nan 0.000 0.434 276 Y N 4.616 124.881 120.300 -0.059 0.000 2.352 276 Y HA 0.691 5.246 4.550 0.008 0.000 0.326 276 Y C -1.122 174.456 175.900 -0.537 0.000 1.166 276 Y CA -1.084 56.896 58.100 -0.200 0.000 1.182 276 Y CB 1.231 39.583 38.460 -0.180 0.000 1.216 276 Y HN 0.565 nan 8.280 nan 0.000 0.474 277 Y N 2.203 121.740 120.300 -1.270 0.000 2.553 277 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 277 Y C -0.846 174.314 175.900 -1.234 0.000 1.019 277 Y CA -1.156 56.148 58.100 -1.326 0.000 1.032 277 Y CB 2.238 39.500 38.460 -1.997 0.000 1.284 277 Y HN 0.462 nan 8.280 nan 0.000 0.466 278 E N 4.024 123.944 120.200 -0.467 0.000 2.373 278 E HA 0.472 4.825 4.350 0.004 0.000 0.251 278 E C -0.615 176.004 176.600 0.031 0.000 0.923 278 E CA -0.250 56.033 56.400 -0.195 0.000 0.798 278 E CB 1.516 31.107 29.700 -0.181 0.000 1.303 278 E HN 0.637 nan 8.360 nan 0.000 0.412 279 L N 1.270 122.615 121.223 0.203 0.000 7.068 279 L HA -0.395 3.947 4.340 0.004 0.000 0.053 279 L C 1.448 178.498 176.870 0.301 0.000 1.863 279 L CA 1.496 56.455 54.840 0.197 0.000 1.534 279 L CB -1.079 41.028 42.059 0.079 0.000 2.856 279 L HN 0.683 nan 8.230 nan 0.000 1.121 280 N N 0.786 119.585 118.700 0.166 0.000 2.461 280 N HA -0.016 4.727 4.740 0.004 0.000 0.188 280 N C 0.029 175.674 175.510 0.226 0.000 1.134 280 N CA 0.578 53.738 53.050 0.182 0.000 0.878 280 N CB -0.528 38.009 38.487 0.083 0.000 0.972 280 N HN 0.581 nan 8.380 nan 0.000 0.456 281 N N 0.564 119.362 118.700 0.164 0.000 2.399 281 N HA 0.191 4.933 4.740 0.004 0.000 0.295 281 N C -0.796 174.667 175.510 -0.078 0.000 1.048 281 N CA -0.700 52.389 53.050 0.065 0.000 0.886 281 N CB 1.941 40.424 38.487 -0.006 0.000 1.185 281 N HN 0.037 nan 8.380 nan 0.000 0.487 282 R N 1.682 122.027 120.500 -0.258 0.000 2.438 282 R HA 0.352 4.695 4.340 0.004 0.000 0.287 282 R C -1.198 174.869 176.300 -0.389 0.000 1.077 282 R CA -0.168 55.524 56.100 -0.680 0.000 1.034 282 R CB 0.460 30.402 30.300 -0.596 0.000 0.993 282 R HN 0.313 nan 8.270 nan 0.000 0.459 283 V N 3.720 123.402 119.914 -0.386 0.000 2.577 283 V HA 0.616 4.738 4.120 0.004 0.000 0.303 283 V C 0.288 176.414 176.094 0.052 0.000 1.042 283 V CA -0.020 62.209 62.300 -0.119 0.000 0.872 283 V CB 1.294 33.082 31.823 -0.058 0.000 0.998 283 V HN 1.150 nan 8.190 nan 0.000 0.423 284 G N 4.527 113.351 108.800 0.039 0.000 2.757 284 G HA2 -0.107 3.855 3.960 0.004 0.000 0.638 284 G HA3 -0.107 3.855 3.960 0.004 0.000 0.638 284 G C -0.642 174.293 174.900 0.059 0.000 1.344 284 G CA -0.317 44.832 45.100 0.081 0.000 0.855 284 G HN 0.750 nan 8.290 nan 0.000 0.537 285 E N -0.217 120.037 120.200 0.090 0.000 2.292 285 E HA 0.609 4.961 4.350 0.004 0.000 0.258 285 E C 0.718 177.342 176.600 0.040 0.000 1.115 285 E CA -0.324 56.101 56.400 0.041 0.000 0.929 285 E CB 1.194 30.914 29.700 0.034 0.000 1.161 285 E HN 1.109 nan 8.360 nan 0.000 0.453 286 A N 1.228 124.019 122.820 -0.048 0.000 2.388 286 A HA 0.277 4.599 4.320 0.004 0.000 0.257 286 A C -0.890 176.500 177.584 -0.323 0.000 1.095 286 A CA -0.144 51.780 52.037 -0.188 0.000 0.791 286 A CB -0.119 18.745 19.000 -0.228 0.000 1.029 286 A HN 0.526 nan 8.150 nan 0.000 0.489 287 F N 2.362 121.832 119.950 -0.800 0.000 2.420 287 F HA 0.582 5.111 4.527 0.003 0.000 0.342 287 F C -0.381 174.949 175.800 -0.783 0.000 1.113 287 F CA -0.452 57.013 58.000 -0.891 0.000 1.059 287 F CB 1.020 38.937 39.000 -1.806 0.000 1.128 287 F HN 0.645 nan 8.300 nan 0.000 0.475 288 H N 4.762 122.986 119.070 -1.410 0.000 2.551 288 H HA 0.564 5.122 4.556 0.004 0.000 0.321 288 H C -0.179 174.418 175.328 -1.220 0.000 1.028 288 H CA -0.520 54.830 56.048 -1.163 0.000 1.215 288 H CB 1.376 30.551 29.762 -0.978 0.000 1.414 288 H HN 0.849 nan 8.280 nan 0.000 0.480 289 A N 2.281 124.673 122.820 -0.713 0.000 2.522 289 A HA 0.250 4.572 4.320 0.004 0.000 0.256 289 A C 0.844 178.475 177.584 0.080 0.000 1.086 289 A CA 0.257 52.161 52.037 -0.222 0.000 0.763 289 A CB -0.041 18.757 19.000 -0.338 0.000 1.024 289 A HN 0.846 nan 8.150 nan 0.000 0.502 290 S N 0.775 116.552 115.700 0.129 0.000 2.650 290 S HA 0.430 4.902 4.470 0.004 0.000 0.240 290 S C 0.217 174.926 174.600 0.181 0.000 1.007 290 S CA 0.272 58.537 58.200 0.108 0.000 0.984 290 S CB -0.555 62.684 63.200 0.066 0.000 0.910 290 S HN 1.603 nan 8.310 nan 0.000 0.509 291 S N 0.014 115.904 115.700 0.316 0.000 2.570 291 S HA 0.459 4.931 4.470 0.004 0.000 0.270 291 S C 0.561 175.465 174.600 0.506 0.000 1.149 291 S CA -0.065 58.338 58.200 0.339 0.000 0.837 291 S CB 0.870 64.238 63.200 0.279 0.000 1.124 291 S HN 0.283 nan 8.310 nan 0.000 0.465 292 T N -1.401 113.353 114.554 0.335 0.000 3.051 292 T HA 0.156 4.509 4.350 0.004 0.000 0.269 292 T C 0.640 175.547 174.700 0.345 0.000 1.127 292 T CA 0.823 63.027 62.100 0.173 0.000 1.107 292 T CB -0.246 68.648 68.868 0.043 0.000 0.898 292 T HN 0.518 nan 8.240 nan 0.000 0.517 293 S N 1.120 117.109 115.700 0.482 0.000 2.596 293 S HA 0.614 5.086 4.470 0.004 0.000 0.318 293 S C -0.661 174.257 174.600 0.531 0.000 1.097 293 S CA -0.816 57.733 58.200 0.582 0.000 1.080 293 S CB 1.281 64.779 63.200 0.497 0.000 0.991 293 S HN 0.555 nan 8.310 nan 0.000 0.471 294 V N 3.943 124.213 119.914 0.595 0.000 2.604 294 V HA 0.724 4.846 4.120 0.004 0.000 0.305 294 V C -1.057 175.251 176.094 0.357 0.000 1.043 294 V CA -0.833 61.735 62.300 0.446 0.000 0.888 294 V CB 1.425 33.526 31.823 0.463 0.000 0.995 294 V HN 0.698 nan 8.190 nan 0.000 0.429 295 L N 5.053 126.387 121.223 0.184 0.000 2.313 295 L HA 0.659 5.001 4.340 0.004 0.000 0.283 295 L C -0.639 176.259 176.870 0.046 0.000 1.013 295 L CA -0.811 54.108 54.840 0.131 0.000 0.816 295 L CB 2.089 44.190 42.059 0.070 0.000 1.236 295 L HN 0.564 nan 8.230 nan 0.000 0.419 296 V N 2.316 122.282 119.914 0.087 0.000 2.284 296 V HA 0.246 4.368 4.120 0.004 0.000 0.274 296 V C -0.498 175.571 176.094 -0.041 0.000 1.023 296 V CA -0.609 61.703 62.300 0.019 0.000 0.808 296 V CB 0.989 32.909 31.823 0.161 0.000 1.035 296 V HN 0.826 nan 8.190 nan 0.000 0.445 297 D N 3.072 123.377 120.400 -0.157 0.000 2.621 297 D HA 0.551 5.194 4.640 0.004 0.000 0.255 297 D C 0.871 176.856 176.300 -0.525 0.000 1.122 297 D CA -0.428 53.416 54.000 -0.259 0.000 1.096 297 D CB 1.703 42.520 40.800 0.028 0.000 1.282 297 D HN 0.320 nan 8.370 nan 0.000 0.619 298 G N -1.005 107.334 108.800 -0.769 0.000 3.820 298 G HA2 0.325 4.287 3.960 0.004 0.000 0.293 298 G HA3 0.325 4.287 3.960 0.004 0.000 0.293 298 G C -0.582 173.835 174.900 -0.804 0.000 1.152 298 G CA -0.363 44.266 45.100 -0.786 0.000 0.921 298 G HN 0.186 nan 8.290 nan 0.000 0.544 299 F N -0.149 119.682 119.950 -0.199 0.000 2.363 299 F HA 0.503 5.033 4.527 0.005 0.000 0.332 299 F C 1.608 177.331 175.800 -0.128 0.000 1.039 299 F CA -0.424 57.492 58.000 -0.139 0.000 1.127 299 F CB 0.722 39.659 39.000 -0.105 0.000 1.701 299 F HN -0.044 nan 8.300 nan 0.000 0.532 300 T N -2.963 111.681 114.554 0.151 0.000 3.339 300 T HA 0.148 4.500 4.350 0.004 0.000 0.292 300 T C -0.450 174.275 174.700 0.043 0.000 1.012 300 T CA -0.484 61.645 62.100 0.049 0.000 0.937 300 T CB -0.607 68.282 68.868 0.034 0.000 1.164 300 T HN 0.428 nan 8.240 nan 0.000 0.509 301 D N 3.179 123.612 120.400 0.055 0.000 2.343 301 D HA 0.142 4.784 4.640 0.004 0.000 0.255 301 D C -1.210 175.124 176.300 0.057 0.000 1.187 301 D CA -1.553 52.475 54.000 0.047 0.000 0.875 301 D CB 2.102 42.932 40.800 0.050 0.000 1.136 301 D HN 0.137 nan 8.370 nan 0.000 0.469 302 P HA -0.023 nan 4.420 nan 0.000 0.231 302 P C 0.148 177.496 177.300 0.080 0.000 1.168 302 P CA -0.055 63.081 63.100 0.059 0.000 0.779 302 P CB 0.279 32.003 31.700 0.040 0.000 0.844 303 S N 1.351 117.099 115.700 0.080 0.000 2.509 303 S HA 0.024 4.496 4.470 0.004 0.000 0.287 303 S C 0.913 175.601 174.600 0.145 0.000 1.248 303 S CA -0.034 58.222 58.200 0.092 0.000 1.089 303 S CB -0.584 62.665 63.200 0.082 0.000 0.900 303 S HN 0.251 nan 8.310 nan 0.000 0.496 304 N N 2.260 121.046 118.700 0.144 0.000 2.204 304 N HA 0.035 4.777 4.740 0.004 0.000 0.219 304 N C 0.880 176.468 175.510 0.131 0.000 1.151 304 N CA -0.131 53.048 53.050 0.214 0.000 0.867 304 N CB 0.100 38.682 38.487 0.159 0.000 1.043 304 N HN 0.655 nan 8.380 nan 0.000 0.516 305 N N 0.478 119.240 118.700 0.102 0.000 2.280 305 N HA -0.036 4.706 4.740 0.004 0.000 0.192 305 N C 0.664 176.225 175.510 0.084 0.000 1.109 305 N CA 0.096 53.175 53.050 0.048 0.000 0.855 305 N CB 0.407 38.916 38.487 0.036 0.000 0.974 305 N HN 0.254 nan 8.380 nan 0.000 0.482 306 K N 0.394 120.899 120.400 0.175 0.000 3.248 306 K HA 0.131 4.453 4.320 0.004 0.000 0.312 306 K C 0.876 177.656 176.600 0.300 0.000 1.021 306 K CA -0.285 56.117 56.287 0.191 0.000 1.263 306 K CB -0.312 32.270 32.500 0.136 0.000 3.424 306 K HN -0.108 nan 8.250 nan 0.000 1.112 307 N N 0.407 119.250 118.700 0.237 0.000 2.216 307 N HA -0.036 4.706 4.740 0.004 0.000 0.183 307 N C -0.153 175.480 175.510 0.204 0.000 1.017 307 N CA 0.886 54.074 53.050 0.230 0.000 0.861 307 N CB 0.282 38.857 38.487 0.147 0.000 0.986 307 N HN 0.270 nan 8.380 nan 0.000 0.428 308 R N -0.969 119.627 120.500 0.161 0.000 2.832 308 R HA 0.344 4.686 4.340 0.004 0.000 0.271 308 R C -1.415 174.853 176.300 -0.054 0.000 0.996 308 R CA -0.797 55.328 56.100 0.041 0.000 0.977 308 R CB 1.318 31.656 30.300 0.063 0.000 1.168 308 R HN -0.011 nan 8.270 nan 0.000 0.482 309 F N 2.145 121.821 119.950 -0.457 0.000 2.443 309 F HA 0.352 4.881 4.527 0.003 0.000 0.369 309 F C -0.982 174.655 175.800 -0.272 0.000 1.090 309 F CA -1.866 55.813 58.000 -0.535 0.000 1.129 309 F CB 0.580 39.017 39.000 -0.938 0.000 1.367 309 F HN 0.469 nan 8.300 nan 0.000 0.465 310 C N 6.876 126.155 119.300 -0.034 0.000 2.373 310 C HA 0.236 4.699 4.460 0.004 0.000 0.354 310 C C 1.590 176.357 174.990 -0.371 0.000 1.249 310 C CA -0.546 58.368 59.018 -0.174 0.000 1.784 310 C CB -0.069 27.657 27.740 -0.024 0.000 2.408 310 C HN 0.732 nan 8.230 nan 0.000 0.542 311 L N 3.439 124.319 121.223 -0.572 0.000 2.249 311 L HA 0.146 4.488 4.340 0.004 0.000 0.207 311 L C 2.610 179.212 176.870 -0.447 0.000 1.090 311 L CA 1.584 55.992 54.840 -0.719 0.000 0.802 311 L CB -1.680 39.762 42.059 -1.028 0.000 0.947 311 L HN 0.925 nan 8.230 nan 0.000 0.453 312 G N 0.935 109.518 108.800 -0.362 0.000 2.550 312 G HA2 -0.296 3.666 3.960 0.004 0.000 0.222 312 G HA3 -0.296 3.666 3.960 0.004 0.000 0.222 312 G C 1.516 176.329 174.900 -0.145 0.000 1.113 312 G CA 1.515 46.469 45.100 -0.243 0.000 0.748 312 G HN 0.523 nan 8.290 nan 0.000 0.585 313 L N -1.348 119.804 121.223 -0.119 0.000 2.509 313 L HA 0.467 4.809 4.340 0.004 0.000 0.222 313 L C 0.963 177.801 176.870 -0.054 0.000 1.123 313 L CA -0.030 54.772 54.840 -0.063 0.000 0.856 313 L CB -0.240 41.800 42.059 -0.032 0.000 0.985 313 L HN -0.050 nan 8.230 nan 0.000 0.456 314 L N 0.867 122.041 121.223 -0.082 0.000 2.456 314 L HA 0.220 4.562 4.340 0.004 0.000 0.272 314 L C 0.484 177.351 176.870 -0.006 0.000 1.189 314 L CA 0.065 54.884 54.840 -0.036 0.000 0.846 314 L CB 0.566 42.600 42.059 -0.042 0.000 1.111 314 L HN 0.138 nan 8.230 nan 0.000 0.475 315 S N 2.174 117.879 115.700 0.008 0.000 2.651 315 S HA 0.413 4.886 4.470 0.004 0.000 0.291 315 S C -0.413 174.195 174.600 0.013 0.000 1.141 315 S CA -0.750 57.455 58.200 0.007 0.000 1.027 315 S CB 1.404 64.605 63.200 0.001 0.000 1.043 315 S HN 0.735 nan 8.310 nan 0.000 0.530 316 N N 0.745 119.449 118.700 0.007 0.000 2.655 316 N HA 0.149 4.892 4.740 0.004 0.000 0.277 316 N C 0.445 175.953 175.510 -0.003 0.000 1.177 316 N CA -0.352 52.697 53.050 -0.001 0.000 0.882 316 N CB 1.124 39.610 38.487 -0.001 0.000 1.481 316 N HN 0.374 nan 8.380 nan 0.000 0.547 317 V N 0.975 120.886 119.914 -0.005 0.000 2.720 317 V HA -0.057 4.066 4.120 0.004 0.000 0.256 317 V C 0.884 176.977 176.094 -0.002 0.000 1.082 317 V CA 1.382 63.680 62.300 -0.003 0.000 1.101 317 V CB -0.614 31.207 31.823 -0.004 0.000 0.693 317 V HN 0.645 nan 8.190 nan 0.000 0.479 318 N N -0.012 118.686 118.700 -0.003 0.000 2.268 318 N HA 0.199 4.942 4.740 0.004 0.000 0.204 318 N C 0.656 176.168 175.510 0.003 0.000 1.124 318 N CA -0.295 52.755 53.050 -0.000 0.000 0.838 318 N CB 0.208 38.694 38.487 -0.001 0.000 0.994 318 N HN 0.493 nan 8.380 nan 0.000 0.489 319 R N 1.890 122.392 120.500 0.004 0.000 2.594 319 R HA 0.136 4.479 4.340 0.004 0.000 0.272 319 R C -0.314 175.994 176.300 0.013 0.000 1.074 319 R CA 0.044 56.149 56.100 0.009 0.000 1.105 319 R CB 0.387 30.694 30.300 0.011 0.000 1.008 319 R HN 0.336 nan 8.270 nan 0.000 0.472 320 N N -0.169 118.542 118.700 0.018 0.000 2.761 320 N HA 0.103 4.845 4.740 0.004 0.000 0.283 320 N C 0.310 175.834 175.510 0.024 0.000 1.377 320 N CA -0.552 52.509 53.050 0.019 0.000 0.791 320 N CB 1.494 39.993 38.487 0.020 0.000 1.540 320 N HN 0.543 nan 8.380 nan 0.000 0.539 321 S N -0.368 115.346 115.700 0.023 0.000 2.359 321 S HA -0.317 4.155 4.470 0.004 0.000 0.223 321 S C 1.992 176.615 174.600 0.037 0.000 1.039 321 S CA 2.354 60.571 58.200 0.027 0.000 1.042 321 S CB -1.363 61.852 63.200 0.025 0.000 0.915 321 S HN 0.818 nan 8.310 nan 0.000 0.439 322 T N 1.110 115.688 114.554 0.040 0.000 2.833 322 T HA 0.017 4.370 4.350 0.004 0.000 0.269 322 T C 1.702 176.439 174.700 0.061 0.000 1.054 322 T CA 1.404 63.534 62.100 0.050 0.000 1.135 322 T CB -0.722 68.175 68.868 0.047 0.000 0.869 322 T HN 0.526 nan 8.240 nan 0.000 0.466 323 I N 0.279 120.881 120.570 0.054 0.000 2.333 323 I HA 0.016 4.188 4.170 0.004 0.000 0.246 323 I C 2.721 178.874 176.117 0.059 0.000 1.106 323 I CA 1.300 62.638 61.300 0.063 0.000 1.411 323 I CB -0.355 37.675 38.000 0.051 0.000 1.082 323 I HN 0.282 nan 8.210 nan 0.000 0.420 324 E N 1.375 121.600 120.200 0.041 0.000 2.153 324 E HA -0.241 4.111 4.350 0.004 0.000 0.194 324 E C 1.839 178.459 176.600 0.034 0.000 0.988 324 E CA 1.365 57.780 56.400 0.025 0.000 0.811 324 E CB -0.232 29.476 29.700 0.014 0.000 0.746 324 E HN 0.376 nan 8.360 nan 0.000 0.466 325 N N -1.235 117.503 118.700 0.064 0.000 2.058 325 N HA -0.145 4.598 4.740 0.004 0.000 0.191 325 N C 1.352 176.973 175.510 0.185 0.000 1.037 325 N CA 1.851 54.967 53.050 0.111 0.000 0.848 325 N CB -0.021 38.534 38.487 0.113 0.000 1.021 325 N HN 0.156 nan 8.380 nan 0.000 0.422 326 T N 0.786 115.431 114.554 0.152 0.000 2.788 326 T HA -0.046 4.306 4.350 0.004 0.000 0.268 326 T C 1.870 176.640 174.700 0.117 0.000 1.044 326 T CA 0.819 63.025 62.100 0.177 0.000 1.139 326 T CB -0.161 68.801 68.868 0.156 0.000 0.867 326 T HN 0.281 nan 8.240 nan 0.000 0.454 327 R N 0.781 121.308 120.500 0.046 0.000 2.105 327 R HA 0.038 4.380 4.340 0.004 0.000 0.239 327 R C 2.620 178.835 176.300 -0.142 0.000 1.135 327 R CA 1.054 57.120 56.100 -0.058 0.000 0.967 327 R CB -0.145 30.125 30.300 -0.050 0.000 0.861 327 R HN 0.319 nan 8.270 nan 0.000 0.442 328 R N -0.443 119.981 120.500 -0.127 0.000 2.237 328 R HA -0.072 4.270 4.340 0.004 0.000 0.219 328 R C 0.958 177.004 176.300 -0.424 0.000 1.080 328 R CA 0.813 56.749 56.100 -0.273 0.000 0.995 328 R CB -0.015 30.108 30.300 -0.296 0.000 0.875 328 R HN 0.459 nan 8.270 nan 0.000 0.462 329 H N -0.600 118.423 119.070 -0.078 0.000 2.594 329 H HA 0.177 4.735 4.556 0.003 0.000 0.279 329 H C 1.775 177.047 175.328 -0.092 0.000 1.042 329 H CA 0.003 56.019 56.048 -0.053 0.000 1.177 329 H CB 0.548 30.317 29.762 0.012 0.000 1.524 329 H HN 0.145 nan 8.280 nan 0.000 0.537 330 I N 0.266 120.744 120.570 -0.154 0.000 2.202 330 I HA -0.142 4.031 4.170 0.004 0.000 0.242 330 I C 1.943 177.891 176.117 -0.281 0.000 1.091 330 I CA 1.118 62.232 61.300 -0.310 0.000 1.368 330 I CB -0.268 37.304 38.000 -0.713 0.000 1.058 330 I HN 0.353 nan 8.210 nan 0.000 0.410 331 G N 1.478 110.029 108.800 -0.415 0.000 2.611 331 G HA2 -0.387 3.575 3.960 0.004 0.000 0.301 331 G HA3 -0.387 3.575 3.960 0.004 0.000 0.301 331 G C 0.732 175.463 174.900 -0.280 0.000 1.233 331 G CA 0.596 45.473 45.100 -0.373 0.000 0.993 331 G HN 0.353 nan 8.290 nan 0.000 0.553 332 K N 2.304 122.776 120.400 0.120 0.000 2.574 332 K HA 0.255 4.577 4.320 0.004 0.000 0.193 332 K C 2.068 178.730 176.600 0.103 0.000 1.035 332 K CA 1.079 57.502 56.287 0.227 0.000 0.982 332 K CB -0.531 32.080 32.500 0.186 0.000 0.795 332 K HN 1.558 nan 8.250 nan 0.000 0.491 333 G N 1.371 110.188 108.800 0.027 0.000 2.672 333 G HA2 -0.362 3.600 3.960 0.004 0.000 0.324 333 G HA3 -0.362 3.600 3.960 0.004 0.000 0.324 333 G C -0.144 174.921 174.900 0.274 0.000 1.286 333 G CA 0.303 45.484 45.100 0.135 0.000 1.004 333 G HN 0.254 nan 8.290 nan 0.000 0.548 334 V N 1.022 121.144 119.914 0.347 0.000 2.864 334 V HA 0.701 4.823 4.120 0.004 0.000 0.314 334 V C -0.121 176.157 176.094 0.308 0.000 1.073 334 V CA -0.148 62.329 62.300 0.295 0.000 0.956 334 V CB 1.891 33.868 31.823 0.257 0.000 1.023 334 V HN 1.018 nan 8.190 nan 0.000 0.435 335 H N 5.903 125.078 119.070 0.175 0.000 2.504 335 H HA 0.536 5.094 4.556 0.003 0.000 0.322 335 H C -1.275 174.202 175.328 0.248 0.000 1.055 335 H CA -0.890 55.267 56.048 0.183 0.000 1.231 335 H CB 1.364 31.203 29.762 0.129 0.000 1.417 335 H HN 0.543 nan 8.280 nan 0.000 0.472 336 L N 6.273 127.718 121.223 0.369 0.000 2.287 336 L HA 0.204 4.546 4.340 0.004 0.000 0.287 336 L C -1.153 175.907 176.870 0.316 0.000 1.022 336 L CA -0.801 54.254 54.840 0.357 0.000 0.814 336 L CB 0.936 43.305 42.059 0.517 0.000 1.217 336 L HN 0.582 nan 8.230 nan 0.000 0.420 337 Y N 3.972 124.239 120.300 -0.055 0.000 2.364 337 Y HA 0.352 4.904 4.550 0.003 0.000 0.340 337 Y C -1.375 174.403 175.900 -0.204 0.000 0.975 337 Y CA -1.261 56.745 58.100 -0.157 0.000 1.089 337 Y CB 1.365 39.667 38.460 -0.263 0.000 1.192 337 Y HN 0.409 nan 8.280 nan 0.000 0.454 338 Y N 6.416 126.144 120.300 -0.953 0.000 2.328 338 Y HA 0.698 5.251 4.550 0.004 0.000 0.337 338 Y C -1.599 173.726 175.900 -0.957 0.000 0.966 338 Y CA -0.786 56.631 58.100 -1.138 0.000 1.136 338 Y CB 1.279 38.637 38.460 -1.836 0.000 1.170 338 Y HN 0.553 nan 8.280 nan 0.000 0.470 339 V N 5.453 124.724 119.914 -1.071 0.000 2.903 339 V HA 0.486 4.609 4.120 0.004 0.000 0.289 339 V C -0.072 175.718 176.094 -0.507 0.000 1.355 339 V CA 0.076 61.887 62.300 -0.815 0.000 0.953 339 V CB 1.297 32.668 31.823 -0.754 0.000 1.102 339 V HN 1.121 nan 8.190 nan 0.000 0.435 340 G N 4.349 112.897 108.800 -0.420 0.000 2.295 340 G HA2 0.104 4.066 3.960 0.004 0.000 0.287 340 G HA3 0.104 4.066 3.960 0.004 0.000 0.287 340 G C 1.378 176.163 174.900 -0.192 0.000 1.055 340 G CA 0.938 45.903 45.100 -0.226 0.000 0.922 340 G HN 2.762 nan 8.290 nan 0.000 0.503 341 G N -1.383 107.234 108.800 -0.305 0.000 2.323 341 G HA2 -0.081 3.881 3.960 0.004 0.000 0.292 341 G HA3 -0.081 3.881 3.960 0.004 0.000 0.292 341 G C -0.031 174.905 174.900 0.060 0.000 1.040 341 G CA 1.160 46.240 45.100 -0.035 0.000 0.942 341 G HN 1.267 nan 8.290 nan 0.000 0.506 342 E N -1.768 118.397 120.200 -0.059 0.000 2.352 342 E HA 0.487 4.840 4.350 0.004 0.000 0.280 342 E C -0.343 176.185 176.600 -0.120 0.000 0.930 342 E CA -0.744 55.623 56.400 -0.055 0.000 0.765 342 E CB 2.841 32.446 29.700 -0.159 0.000 1.219 342 E HN 0.755 nan 8.360 nan 0.000 0.434 343 V N 0.009 119.852 119.914 -0.118 0.000 2.555 343 V HA 0.651 4.773 4.120 0.004 0.000 0.302 343 V C -1.318 174.612 176.094 -0.272 0.000 1.038 343 V CA -0.377 61.867 62.300 -0.093 0.000 0.887 343 V CB 0.577 32.457 31.823 0.095 0.000 0.991 343 V HN 0.588 nan 8.190 nan 0.000 0.434 344 Y N 2.753 123.090 120.300 0.062 0.000 2.549 344 Y HA 0.885 5.437 4.550 0.004 0.000 0.339 344 Y C 0.444 176.403 175.900 0.098 0.000 1.053 344 Y CA -0.366 57.789 58.100 0.092 0.000 1.105 344 Y CB 2.418 40.944 38.460 0.111 0.000 1.258 344 Y HN 1.049 nan 8.280 nan 0.000 0.478 345 A N 1.593 124.560 122.820 0.246 0.000 2.359 345 A HA 0.598 4.921 4.320 0.004 0.000 0.303 345 A C -1.304 176.380 177.584 0.167 0.000 1.066 345 A CA -0.663 51.484 52.037 0.183 0.000 0.730 345 A CB 1.271 20.359 19.000 0.147 0.000 1.211 345 A HN 0.746 nan 8.150 nan 0.000 0.439 346 E N 1.822 122.122 120.200 0.166 0.000 2.191 346 E HA 0.383 4.736 4.350 0.004 0.000 0.263 346 E C -1.185 175.518 176.600 0.170 0.000 0.881 346 E CA -0.509 55.989 56.400 0.162 0.000 0.757 346 E CB 1.484 31.297 29.700 0.187 0.000 1.147 346 E HN 0.721 nan 8.360 nan 0.000 0.414 347 C N 6.494 125.867 119.300 0.122 0.000 2.442 347 C HA 0.265 4.727 4.460 0.004 0.000 0.362 347 C C 0.915 175.974 174.990 0.115 0.000 1.242 347 C CA -0.422 58.666 59.018 0.116 0.000 1.741 347 C CB -1.220 26.558 27.740 0.064 0.000 2.378 347 C HN 0.804 nan 8.230 nan 0.000 0.549 348 L N 5.073 126.378 121.223 0.136 0.000 2.590 348 L HA 0.231 4.574 4.340 0.004 0.000 0.227 348 L C 1.683 178.617 176.870 0.105 0.000 1.099 348 L CA 0.812 55.718 54.840 0.110 0.000 0.872 348 L CB -0.846 41.277 42.059 0.106 0.000 1.088 348 L HN 0.720 nan 8.230 nan 0.000 0.479 349 S N -0.421 115.352 115.700 0.121 0.000 2.596 349 S HA -0.019 4.453 4.470 0.004 0.000 0.260 349 S C 1.006 175.664 174.600 0.097 0.000 1.336 349 S CA -0.305 57.962 58.200 0.111 0.000 0.993 349 S CB 0.487 63.774 63.200 0.146 0.000 0.923 349 S HN 0.248 nan 8.310 nan 0.000 0.567 350 D N 0.766 121.225 120.400 0.098 0.000 2.347 350 D HA 0.185 4.827 4.640 0.004 0.000 0.213 350 D C 0.105 176.459 176.300 0.091 0.000 0.985 350 D CA 0.503 54.558 54.000 0.092 0.000 0.879 350 D CB 0.218 41.079 40.800 0.101 0.000 0.919 350 D HN 0.282 nan 8.370 nan 0.000 0.526 351 S N -0.528 115.237 115.700 0.108 0.000 2.621 351 S HA 0.413 4.885 4.470 0.004 0.000 0.302 351 S C 0.264 174.917 174.600 0.088 0.000 1.093 351 S CA -0.679 57.584 58.200 0.105 0.000 1.017 351 S CB 2.366 65.647 63.200 0.136 0.000 1.077 351 S HN -0.095 nan 8.310 nan 0.000 0.517 352 S N 0.884 116.611 115.700 0.046 0.000 2.596 352 S HA 0.452 4.924 4.470 0.004 0.000 0.260 352 S C -0.075 174.467 174.600 -0.096 0.000 1.336 352 S CA -0.324 57.816 58.200 -0.100 0.000 0.993 352 S CB 0.159 63.190 63.200 -0.281 0.000 0.923 352 S HN 0.507 nan 8.310 nan 0.000 0.567 353 I N 0.376 120.768 120.570 -0.295 0.000 2.934 353 I HA 0.515 4.687 4.170 0.004 0.000 0.306 353 I C -1.646 174.190 176.117 -0.468 0.000 1.110 353 I CA -0.692 60.513 61.300 -0.159 0.000 1.019 353 I CB 1.765 39.744 38.000 -0.034 0.000 1.227 353 I HN 0.448 nan 8.210 nan 0.000 0.434 354 F N 3.967 123.920 119.950 0.004 0.000 2.539 354 F HA 0.559 5.089 4.527 0.006 0.000 0.318 354 F C -0.492 175.320 175.800 0.019 0.000 1.135 354 F CA -0.771 57.210 58.000 -0.032 0.000 0.915 354 F CB 1.780 40.722 39.000 -0.096 0.000 1.176 354 F HN -0.133 nan 8.300 nan 0.000 0.440 355 V N 2.912 122.887 119.914 0.102 0.000 2.555 355 V HA 0.475 4.598 4.120 0.004 0.000 0.302 355 V C -0.700 175.422 176.094 0.046 0.000 1.038 355 V CA -0.799 61.564 62.300 0.106 0.000 0.887 355 V CB 1.887 33.755 31.823 0.076 0.000 0.991 355 V HN 0.759 nan 8.190 nan 0.000 0.434 356 Q N 2.613 122.492 119.800 0.131 0.000 2.454 356 Q HA 0.521 4.864 4.340 0.004 0.000 0.255 356 Q C -0.987 175.089 176.000 0.127 0.000 1.034 356 Q CA -0.063 55.800 55.803 0.100 0.000 0.736 356 Q CB 1.502 30.361 28.738 0.201 0.000 1.210 356 Q HN 0.769 nan 8.270 nan 0.000 0.500 357 S N 3.175 118.936 115.700 0.101 0.000 2.552 357 S HA 0.401 4.873 4.470 0.004 0.000 0.314 357 S C 0.524 175.191 174.600 0.111 0.000 1.099 357 S CA -0.496 57.776 58.200 0.121 0.000 1.070 357 S CB 1.086 64.365 63.200 0.132 0.000 0.998 357 S HN 0.840 nan 8.310 nan 0.000 0.474 358 R N 3.222 123.798 120.500 0.128 0.000 2.066 358 R HA -0.081 4.261 4.340 0.004 0.000 0.232 358 R C 2.075 178.447 176.300 0.119 0.000 1.131 358 R CA 1.914 58.091 56.100 0.128 0.000 0.955 358 R CB -0.422 29.958 30.300 0.134 0.000 0.851 358 R HN 0.785 nan 8.270 nan 0.000 0.432 359 N N 0.191 118.931 118.700 0.067 0.000 2.069 359 N HA -0.235 4.507 4.740 0.004 0.000 0.191 359 N C 1.868 177.359 175.510 -0.031 0.000 1.031 359 N CA 1.764 54.748 53.050 -0.110 0.000 0.852 359 N CB -0.333 37.792 38.487 -0.603 0.000 1.018 359 N HN 0.244 nan 8.380 nan 0.000 0.423 360 C N 0.263 119.562 119.300 -0.002 0.000 2.425 360 C HA 0.024 4.487 4.460 0.004 0.000 0.277 360 C C 2.224 177.208 174.990 -0.010 0.000 1.280 360 C CA 1.110 60.133 59.018 0.009 0.000 1.744 360 C CB -1.849 25.874 27.740 -0.028 0.000 1.989 360 C HN 0.529 nan 8.230 nan 0.000 0.491 361 N N -1.612 117.097 118.700 0.015 0.000 2.216 361 N HA -0.132 4.611 4.740 0.004 0.000 0.183 361 N C 1.674 177.205 175.510 0.035 0.000 1.017 361 N CA 1.365 54.413 53.050 -0.003 0.000 0.861 361 N CB -0.345 38.211 38.487 0.115 0.000 0.986 361 N HN 0.663 nan 8.380 nan 0.000 0.428 362 Y N 0.981 121.276 120.300 -0.009 0.000 2.293 362 Y HA -0.192 4.360 4.550 0.003 0.000 0.291 362 Y C 2.420 178.318 175.900 -0.003 0.000 1.137 362 Y CA 1.503 59.600 58.100 -0.005 0.000 1.202 362 Y CB -0.360 38.102 38.460 0.004 0.000 0.990 362 Y HN 0.177 nan 8.280 nan 0.000 0.537 363 H N -1.585 117.598 119.070 0.188 0.000 2.423 363 H HA -0.081 4.477 4.556 0.004 0.000 0.297 363 H C 1.321 176.604 175.328 -0.076 0.000 1.075 363 H CA 2.328 58.426 56.048 0.084 0.000 1.342 363 H CB -0.116 29.684 29.762 0.063 0.000 1.395 363 H HN 0.356 nan 8.280 nan 0.000 0.530 364 H N -1.552 117.275 119.070 -0.405 0.000 2.575 364 H HA 0.279 4.838 4.556 0.004 0.000 0.267 364 H C 1.609 176.604 175.328 -0.554 0.000 0.966 364 H CA 0.608 56.230 56.048 -0.710 0.000 1.165 364 H CB 0.597 29.481 29.762 -1.462 0.000 1.433 364 H HN 0.524 nan 8.280 nan 0.000 0.544 365 G N 0.040 108.706 108.800 -0.222 0.000 2.143 365 G HA2 -0.275 3.687 3.960 0.004 0.000 0.249 365 G HA3 -0.275 3.687 3.960 0.004 0.000 0.249 365 G C 0.158 175.164 174.900 0.176 0.000 0.981 365 G CA -0.108 44.952 45.100 -0.066 0.000 0.665 365 G HN 0.380 nan 8.290 nan 0.000 0.528 366 F N 0.381 120.349 119.950 0.030 0.000 2.378 366 F HA 0.382 4.911 4.527 0.003 0.000 0.319 366 F C 1.439 177.265 175.800 0.043 0.000 1.155 366 F CA -1.145 56.878 58.000 0.038 0.000 1.157 366 F CB 0.501 39.521 39.000 0.033 0.000 1.252 366 F HN 0.073 nan 8.300 nan 0.000 0.550 367 H N 3.295 122.466 119.070 0.168 0.000 2.928 367 H HA 0.034 4.592 4.556 0.004 0.000 0.338 367 H C -1.889 173.490 175.328 0.085 0.000 1.047 367 H CA -1.457 54.637 56.048 0.076 0.000 1.435 367 H CB 1.432 31.211 29.762 0.029 0.000 1.428 367 H HN 0.228 nan 8.280 nan 0.000 0.590 368 P HA -0.174 nan 4.420 nan 0.000 0.218 368 P C 1.099 178.510 177.300 0.184 0.000 1.147 368 P CA 2.481 65.601 63.100 0.033 0.000 0.827 368 P CB 0.086 31.723 31.700 -0.105 0.000 0.778 369 T N -7.138 107.656 114.554 0.400 0.000 3.086 369 T HA 0.097 4.449 4.350 0.004 0.000 0.250 369 T C 0.696 175.447 174.700 0.085 0.000 1.074 369 T CA -0.131 62.100 62.100 0.218 0.000 0.988 369 T CB -1.121 67.853 68.868 0.177 0.000 0.988 369 T HN -0.082 nan 8.240 nan 0.000 0.530 370 T N 2.906 117.532 114.554 0.120 0.000 2.923 370 T HA 0.250 4.603 4.350 0.004 0.000 0.304 370 T C -0.059 174.589 174.700 -0.088 0.000 1.044 370 T CA 0.037 62.145 62.100 0.013 0.000 1.141 370 T CB 0.496 69.447 68.868 0.137 0.000 1.023 370 T HN 0.159 nan 8.240 nan 0.000 0.533 371 V N 3.834 123.602 119.914 -0.242 0.000 2.417 371 V HA 0.282 4.405 4.120 0.004 0.000 0.291 371 V C 0.243 176.239 176.094 -0.163 0.000 1.024 371 V CA -0.859 61.203 62.300 -0.397 0.000 0.861 371 V CB 1.391 32.640 31.823 -0.956 0.000 0.985 371 V HN 1.039 nan 8.190 nan 0.000 0.436 372 C N 5.111 124.368 119.300 -0.071 0.000 2.319 372 C HA 0.464 4.926 4.460 0.004 0.000 0.335 372 C C 0.416 175.397 174.990 -0.015 0.000 1.274 372 C CA -0.977 58.041 59.018 -0.001 0.000 1.806 372 C CB 0.575 28.329 27.740 0.023 0.000 2.329 372 C HN 0.910 nan 8.230 nan 0.000 0.524 373 K N 3.301 123.679 120.400 -0.036 0.000 2.234 373 K HA 0.585 4.908 4.320 0.004 0.000 0.282 373 K C -1.016 175.438 176.600 -0.244 0.000 1.039 373 K CA -0.184 55.921 56.287 -0.303 0.000 0.928 373 K CB 0.432 32.809 32.500 -0.205 0.000 1.039 373 K HN 0.701 nan 8.250 nan 0.000 0.470 374 I N 7.389 127.758 120.570 -0.334 0.000 2.405 374 I HA 0.260 4.433 4.170 0.004 0.000 0.280 374 I C -2.213 173.803 176.117 -0.168 0.000 1.027 374 I CA -2.679 58.525 61.300 -0.159 0.000 1.161 374 I CB 1.586 39.535 38.000 -0.084 0.000 1.300 374 I HN 0.479 nan 8.210 nan 0.000 0.463 375 P HA -0.001 nan 4.420 nan 0.000 0.270 375 P C -0.009 177.280 177.300 -0.018 0.000 1.223 375 P CA -0.145 62.918 63.100 -0.061 0.000 0.785 375 P CB 0.609 32.296 31.700 -0.023 0.000 0.923 376 S N 1.114 116.817 115.700 0.004 0.000 2.546 376 S HA 0.280 4.752 4.470 0.004 0.000 0.290 376 S C 1.531 176.152 174.600 0.036 0.000 1.290 376 S CA 1.133 59.352 58.200 0.032 0.000 1.069 376 S CB -1.360 61.866 63.200 0.042 0.000 0.846 376 S HN 0.859 nan 8.310 nan 0.000 0.495 377 G N 3.242 112.071 108.800 0.047 0.000 2.267 377 G HA2 -0.278 3.684 3.960 0.004 0.000 0.257 377 G HA3 -0.278 3.684 3.960 0.004 0.000 0.257 377 G C 0.563 175.491 174.900 0.046 0.000 0.998 377 G CA 0.204 45.331 45.100 0.045 0.000 0.620 377 G HN 0.933 nan 8.290 nan 0.000 0.529 378 C N 0.082 119.408 119.300 0.043 0.000 2.480 378 C HA 0.867 5.329 4.460 0.004 0.000 0.344 378 C C 1.140 176.170 174.990 0.067 0.000 1.380 378 C CA 0.455 59.502 59.018 0.048 0.000 2.386 378 C CB 1.338 29.101 27.740 0.038 0.000 2.210 378 C HN 0.771 nan 8.230 nan 0.000 0.640 379 S N -0.723 115.025 115.700 0.081 0.000 2.697 379 S HA 0.912 5.384 4.470 0.004 0.000 0.289 379 S C -1.639 173.045 174.600 0.140 0.000 1.149 379 S CA -0.448 57.822 58.200 0.116 0.000 0.850 379 S CB 1.459 64.726 63.200 0.112 0.000 1.151 379 S HN 0.769 nan 8.310 nan 0.000 0.491 380 L N 1.822 123.161 121.223 0.194 0.000 2.703 380 L HA 0.512 4.854 4.340 0.004 0.000 0.257 380 L C -1.395 175.594 176.870 0.198 0.000 0.923 380 L CA -0.312 54.640 54.840 0.187 0.000 0.936 380 L CB 1.768 43.895 42.059 0.113 0.000 1.482 380 L HN 0.743 nan 8.230 nan 0.000 0.432 381 K N 4.772 125.255 120.400 0.138 0.000 2.276 381 K HA 0.464 4.786 4.320 0.004 0.000 0.285 381 K C 0.702 177.270 176.600 -0.052 0.000 1.062 381 K CA -0.273 55.934 56.287 -0.134 0.000 0.918 381 K CB 0.589 32.967 32.500 -0.204 0.000 1.055 381 K HN 0.756 nan 8.250 nan 0.000 0.477 382 I N 1.352 121.894 120.570 -0.048 0.000 4.018 382 I HA 0.368 4.540 4.170 0.004 0.000 0.337 382 I C -0.720 175.479 176.117 0.137 0.000 1.327 382 I CA -0.384 60.946 61.300 0.051 0.000 1.100 382 I CB 0.305 38.364 38.000 0.098 0.000 1.025 382 I HN 0.362 nan 8.210 nan 0.000 0.396 383 F N 1.727 121.597 119.950 -0.133 0.000 2.654 383 F HA 0.407 4.936 4.527 0.003 0.000 0.314 383 F C -1.285 174.435 175.800 -0.133 0.000 1.116 383 F CA -0.831 57.110 58.000 -0.098 0.000 1.017 383 F CB 1.732 40.700 39.000 -0.054 0.000 1.285 383 F HN -0.034 nan 8.300 nan 0.000 0.448 384 N N 3.204 121.668 118.700 -0.394 0.000 2.664 384 N HA 0.201 4.943 4.740 0.004 0.000 0.257 384 N C -0.581 174.859 175.510 -0.117 0.000 1.108 384 N CA -0.559 52.373 53.050 -0.197 0.000 0.822 384 N CB 0.375 38.680 38.487 -0.304 0.000 1.199 384 N HN 0.569 nan 8.380 nan 0.000 0.529 385 N N 1.593 120.470 118.700 0.296 0.000 2.535 385 N HA -0.114 4.628 4.740 0.004 0.000 0.203 385 N C 0.858 176.587 175.510 0.365 0.000 1.301 385 N CA 0.285 53.675 53.050 0.568 0.000 0.859 385 N CB 0.390 39.443 38.487 0.943 0.000 1.055 385 N HN 0.558 nan 8.380 nan 0.000 0.457 386 Q N 0.644 120.530 119.800 0.144 0.000 2.390 386 Q HA 0.071 4.414 4.340 0.004 0.000 0.216 386 Q C 0.978 176.989 176.000 0.019 0.000 0.916 386 Q CA 0.776 56.612 55.803 0.056 0.000 0.911 386 Q CB 0.187 28.933 28.738 0.014 0.000 1.035 386 Q HN 0.572 nan 8.270 nan 0.000 0.541 387 E N -0.412 119.781 120.200 -0.012 0.000 2.285 387 E HA -0.079 4.274 4.350 0.004 0.000 0.194 387 E C 1.499 178.048 176.600 -0.085 0.000 0.997 387 E CA 0.506 56.864 56.400 -0.070 0.000 0.845 387 E CB 0.007 29.644 29.700 -0.106 0.000 0.782 387 E HN 0.243 nan 8.360 nan 0.000 0.491 388 F N 0.955 120.835 119.950 -0.117 0.000 2.219 388 F HA 0.039 4.569 4.527 0.004 0.000 0.294 388 F C 2.185 178.019 175.800 0.057 0.000 1.086 388 F CA 1.010 58.992 58.000 -0.030 0.000 1.330 388 F CB -0.029 39.062 39.000 0.152 0.000 1.047 388 F HN -0.051 nan 8.300 nan 0.000 0.495 389 A N -0.020 122.847 122.820 0.080 0.000 1.978 389 A HA -0.249 4.073 4.320 0.004 0.000 0.220 389 A C 2.172 179.666 177.584 -0.150 0.000 1.170 389 A CA 1.890 53.894 52.037 -0.055 0.000 0.636 389 A CB -0.913 18.042 19.000 -0.074 0.000 0.810 389 A HN 0.622 nan 8.150 nan 0.000 0.448 390 Q N -0.912 118.809 119.800 -0.132 0.000 2.020 390 Q HA -0.082 4.261 4.340 0.004 0.000 0.198 390 Q C 1.980 177.877 176.000 -0.172 0.000 0.974 390 Q CA 0.983 56.711 55.803 -0.125 0.000 0.829 390 Q CB -0.159 28.523 28.738 -0.093 0.000 0.894 390 Q HN 0.499 nan 8.270 nan 0.000 0.433 391 L N 0.779 121.849 121.223 -0.254 0.000 2.013 391 L HA -0.221 4.121 4.340 0.004 0.000 0.212 391 L C 2.470 179.171 176.870 -0.281 0.000 1.073 391 L CA 1.382 56.053 54.840 -0.282 0.000 0.753 391 L CB -1.194 40.637 42.059 -0.380 0.000 0.890 391 L HN 0.399 nan 8.230 nan 0.000 0.432 392 L N 0.039 121.009 121.223 -0.422 0.000 2.042 392 L HA -0.152 4.190 4.340 0.004 0.000 0.210 392 L C 2.586 179.361 176.870 -0.158 0.000 1.076 392 L CA 2.061 56.704 54.840 -0.328 0.000 0.749 392 L CB -0.677 41.160 42.059 -0.370 0.000 0.893 392 L HN 0.189 nan 8.230 nan 0.000 0.432 393 A N -1.233 121.504 122.820 -0.137 0.000 1.873 393 A HA -0.237 4.085 4.320 0.004 0.000 0.215 393 A C 2.181 179.735 177.584 -0.050 0.000 1.186 393 A CA 1.654 53.644 52.037 -0.078 0.000 0.616 393 A CB -0.617 18.337 19.000 -0.076 0.000 0.823 393 A HN 0.632 nan 8.150 nan 0.000 0.442 394 Q N -0.066 119.703 119.800 -0.052 0.000 2.291 394 Q HA -0.096 4.246 4.340 0.004 0.000 0.206 394 Q C 2.162 178.181 176.000 0.031 0.000 0.976 394 Q CA 1.481 57.278 55.803 -0.009 0.000 0.875 394 Q CB -0.122 28.614 28.738 -0.003 0.000 0.927 394 Q HN 0.671 nan 8.270 nan 0.000 0.450 395 S N -0.093 115.607 115.700 0.000 0.000 2.425 395 S HA -0.085 4.387 4.470 0.004 0.000 0.225 395 S C 1.913 176.540 174.600 0.045 0.000 1.024 395 S CA 0.528 58.746 58.200 0.029 0.000 0.951 395 S CB -0.162 63.016 63.200 -0.037 0.000 0.796 395 S HN 0.339 nan 8.310 nan 0.000 0.498 396 V N 3.847 123.768 119.914 0.012 0.000 2.351 396 V HA -0.329 3.793 4.120 0.004 0.000 0.245 396 V C 0.645 176.767 176.094 0.047 0.000 1.059 396 V CA 2.545 64.856 62.300 0.018 0.000 1.105 396 V CB -0.577 31.251 31.823 0.008 0.000 0.845 396 V HN 0.862 nan 8.190 nan 0.000 0.477 397 N N -0.945 117.793 118.700 0.062 0.000 2.757 397 N HA 0.150 4.892 4.740 0.004 0.000 0.296 397 N C -0.093 175.491 175.510 0.123 0.000 1.874 397 N CA -0.036 53.062 53.050 0.079 0.000 0.885 397 N CB 0.045 38.560 38.487 0.047 0.000 1.242 397 N HN 0.896 nan 8.380 nan 0.000 0.488 398 H N 0.011 119.098 119.070 0.029 0.000 2.562 398 H HA 0.363 4.922 4.556 0.004 0.000 0.249 398 H C 0.526 175.885 175.328 0.052 0.000 1.195 398 H CA 0.139 56.206 56.048 0.032 0.000 0.938 398 H CB -0.018 29.756 29.762 0.020 0.000 1.891 398 H HN 0.660 nan 8.280 nan 0.000 0.595 399 G N 0.324 109.243 108.800 0.199 0.000 2.526 399 G HA2 -0.293 3.669 3.960 0.004 0.000 0.250 399 G HA3 -0.293 3.669 3.960 0.004 0.000 0.250 399 G C -0.585 174.432 174.900 0.194 0.000 1.289 399 G CA -0.030 45.175 45.100 0.174 0.000 0.947 399 G HN 0.279 nan 8.290 nan 0.000 0.517 400 F N -0.155 119.831 119.950 0.060 0.000 2.778 400 F HA 0.425 4.954 4.527 0.003 0.000 0.314 400 F C 2.029 177.894 175.800 0.109 0.000 1.073 400 F CA 1.288 59.330 58.000 0.071 0.000 1.218 400 F CB 0.410 39.443 39.000 0.056 0.000 1.037 400 F HN 0.637 nan 8.300 nan 0.000 0.594 401 E N 0.128 120.517 120.200 0.315 0.000 2.047 401 E HA -0.185 4.167 4.350 0.004 0.000 0.191 401 E C 1.960 178.597 176.600 0.062 0.000 0.987 401 E CA 2.080 58.616 56.400 0.227 0.000 0.799 401 E CB -0.049 29.748 29.700 0.161 0.000 0.752 401 E HN 0.495 nan 8.360 nan 0.000 0.449 402 T N -1.431 113.118 114.554 -0.009 0.000 2.904 402 T HA -0.067 4.285 4.350 0.004 0.000 0.267 402 T C 1.936 176.601 174.700 -0.057 0.000 1.059 402 T CA 0.913 62.971 62.100 -0.071 0.000 1.137 402 T CB -0.212 68.544 68.868 -0.187 0.000 0.879 402 T HN 0.086 nan 8.240 nan 0.000 0.467 403 V N 0.251 120.121 119.914 -0.073 0.000 2.548 403 V HA -0.001 4.121 4.120 0.004 0.000 0.249 403 V C 2.050 178.104 176.094 -0.067 0.000 1.055 403 V CA 1.113 63.358 62.300 -0.091 0.000 1.065 403 V CB -0.709 31.034 31.823 -0.134 0.000 0.681 403 V HN 0.712 nan 8.190 nan 0.000 0.462 404 Y N -0.132 119.976 120.300 -0.320 0.000 2.314 404 Y HA -0.126 4.426 4.550 0.004 0.000 0.293 404 Y C 2.559 178.407 175.900 -0.087 0.000 1.129 404 Y CA 1.093 59.030 58.100 -0.272 0.000 1.201 404 Y CB 0.269 38.538 38.460 -0.318 0.000 0.999 404 Y HN 0.280 nan 8.280 nan 0.000 0.541 405 E N 1.011 121.205 120.200 -0.011 0.000 2.265 405 E HA -0.180 4.172 4.350 0.004 0.000 0.196 405 E C 2.024 178.637 176.600 0.022 0.000 0.996 405 E CA 0.762 57.123 56.400 -0.065 0.000 0.832 405 E CB -0.208 29.462 29.700 -0.049 0.000 0.756 405 E HN 0.595 nan 8.360 nan 0.000 0.491 406 L N 0.380 121.652 121.223 0.082 0.000 2.362 406 L HA -0.119 4.223 4.340 0.004 0.000 0.219 406 L C 2.186 179.205 176.870 0.249 0.000 1.134 406 L CA 0.918 55.868 54.840 0.184 0.000 0.807 406 L CB -0.487 41.673 42.059 0.168 0.000 0.927 406 L HN 0.060 nan 8.230 nan 0.000 0.447 407 T N -0.436 114.231 114.554 0.187 0.000 2.778 407 T HA -0.227 4.125 4.350 0.004 0.000 0.269 407 T C 1.810 176.563 174.700 0.089 0.000 1.050 407 T CA 1.268 63.468 62.100 0.165 0.000 1.137 407 T CB -0.132 68.863 68.868 0.212 0.000 0.860 407 T HN 0.343 nan 8.240 nan 0.000 0.468 408 K N 0.456 120.896 120.400 0.067 0.000 2.362 408 K HA 0.112 4.435 4.320 0.004 0.000 0.200 408 K C 2.126 178.765 176.600 0.066 0.000 1.046 408 K CA 0.690 57.000 56.287 0.038 0.000 0.952 408 K CB -0.082 32.434 32.500 0.027 0.000 0.753 408 K HN 0.287 nan 8.250 nan 0.000 0.466 409 M N -0.181 119.501 119.600 0.135 0.000 2.419 409 M HA -0.091 4.391 4.480 0.004 0.000 0.264 409 M C 1.629 177.982 176.300 0.089 0.000 1.082 409 M CA 1.016 56.432 55.300 0.194 0.000 1.119 409 M CB -0.360 32.484 32.600 0.407 0.000 1.398 409 M HN 0.200 nan 8.290 nan 0.000 0.453 410 C N 0.647 119.899 119.300 -0.079 0.000 2.626 410 C HA 0.096 4.558 4.460 0.004 0.000 0.266 410 C C 1.432 176.241 174.990 -0.302 0.000 1.317 410 C CA -0.156 58.689 59.018 -0.288 0.000 1.716 410 C CB -1.630 25.946 27.740 -0.272 0.000 1.819 410 C HN 0.510 nan 8.230 nan 0.000 0.578 411 T N -0.832 113.587 114.554 -0.226 0.000 2.807 411 T HA 0.768 5.120 4.350 0.004 0.000 0.279 411 T C -0.910 173.725 174.700 -0.109 0.000 0.993 411 T CA -0.333 61.583 62.100 -0.308 0.000 0.970 411 T CB 1.508 70.117 68.868 -0.432 0.000 0.950 411 T HN 0.186 nan 8.240 nan 0.000 0.441 412 I N 2.339 122.869 120.570 -0.067 0.000 2.509 412 I HA 0.533 4.705 4.170 0.004 0.000 0.293 412 I C 0.135 176.310 176.117 0.096 0.000 1.020 412 I CA -1.124 60.203 61.300 0.045 0.000 1.088 412 I CB 2.236 40.277 38.000 0.068 0.000 1.267 412 I HN 0.513 nan 8.210 nan 0.000 0.430 413 R N 6.899 127.492 120.500 0.155 0.000 2.711 413 R HA 0.860 5.202 4.340 0.004 0.000 0.284 413 R C -0.983 175.481 176.300 0.273 0.000 0.968 413 R CA -0.836 55.396 56.100 0.221 0.000 0.924 413 R CB 2.356 32.758 30.300 0.170 0.000 1.162 413 R HN 0.642 nan 8.270 nan 0.000 0.465 414 M N -1.127 118.627 119.600 0.256 0.000 2.465 414 M HA 0.485 4.967 4.480 0.004 0.000 0.284 414 M C -1.135 175.247 176.300 0.135 0.000 1.212 414 M CA -0.856 54.582 55.300 0.231 0.000 0.910 414 M CB 2.453 35.108 32.600 0.092 0.000 1.725 414 M HN 0.554 nan 8.290 nan 0.000 0.477 415 S N 1.169 116.995 115.700 0.209 0.000 2.536 415 S HA 0.835 5.308 4.470 0.004 0.000 0.298 415 S C -1.071 173.574 174.600 0.075 0.000 1.083 415 S CA -0.677 57.601 58.200 0.130 0.000 0.995 415 S CB 1.125 64.442 63.200 0.194 0.000 1.058 415 S HN 0.544 nan 8.310 nan 0.000 0.488 416 F N 2.211 122.333 119.950 0.288 0.000 2.410 416 F HA 0.494 5.022 4.527 0.002 0.000 0.348 416 F C 1.494 177.441 175.800 0.245 0.000 1.106 416 F CA -0.209 57.930 58.000 0.231 0.000 1.163 416 F CB 0.724 39.819 39.000 0.158 0.000 1.129 416 F HN 0.569 nan 8.300 nan 0.000 0.516 417 V N -0.944 119.229 119.914 0.432 0.000 0.588 417 V HA -0.403 3.719 4.120 0.004 0.000 0.092 417 V C 0.627 176.946 176.094 0.375 0.000 1.830 417 V CA 1.610 64.121 62.300 0.352 0.000 3.401 417 V CB -1.337 30.634 31.823 0.247 0.000 0.689 417 V HN 0.721 nan 8.190 nan 0.000 0.712 418 K N 2.214 122.745 120.400 0.217 0.000 2.322 418 K HA 0.549 4.871 4.320 0.004 0.000 0.283 418 K C 0.274 176.635 176.600 -0.398 0.000 1.042 418 K CA 0.886 57.170 56.287 -0.004 0.000 0.958 418 K CB 0.997 33.506 32.500 0.015 0.000 0.984 418 K HN 0.711 nan 8.250 nan 0.000 0.473 419 G N 1.792 109.960 108.800 -1.053 0.000 2.461 419 G HA2 0.582 4.545 3.960 0.004 0.000 0.329 419 G HA3 0.582 4.545 3.960 0.004 0.000 0.329 419 G C -1.149 173.119 174.900 -1.053 0.000 1.170 419 G CA -0.814 43.050 45.100 -2.059 0.000 0.935 419 G HN 0.723 nan 8.290 nan 0.000 0.492 420 W N -0.422 120.255 121.300 -1.038 0.000 3.032 420 W HA 0.776 5.441 4.660 0.008 0.000 0.341 420 W C 0.313 176.674 176.519 -0.264 0.000 1.202 420 W CA -0.618 56.435 57.345 -0.486 0.000 1.132 420 W CB 0.933 30.173 29.460 -0.367 0.000 1.465 420 W HN 1.686 nan 8.180 nan 0.000 0.576 421 G N 0.309 109.085 108.800 -0.041 0.000 2.500 421 G HA2 0.379 4.342 3.960 0.004 0.000 0.209 421 G HA3 0.379 4.342 3.960 0.004 0.000 0.209 421 G C -0.318 174.602 174.900 0.033 0.000 1.283 421 G CA -0.144 44.882 45.100 -0.124 0.000 0.960 421 G HN 1.835 nan 8.290 nan 0.000 0.528 422 A N -0.376 122.427 122.820 -0.029 0.000 2.540 422 A HA 0.523 4.845 4.320 0.004 0.000 0.239 422 A C 1.412 178.966 177.584 -0.050 0.000 1.061 422 A CA 1.890 53.903 52.037 -0.039 0.000 0.758 422 A CB -0.138 18.812 19.000 -0.084 0.000 0.991 422 A HN 1.879 nan 8.150 nan 0.000 0.502 423 E N -1.356 118.765 120.200 -0.132 0.000 4.155 423 E HA -0.207 4.145 4.350 0.004 0.000 0.367 423 E C -0.853 175.447 176.600 -0.501 0.000 0.631 423 E CA 1.769 57.989 56.400 -0.300 0.000 1.351 423 E CB -2.228 27.244 29.700 -0.379 0.000 1.759 423 E HN 0.725 nan 8.360 nan 0.000 0.401 424 Y N 0.109 120.379 120.300 -0.049 0.000 2.528 424 Y HA 0.378 4.930 4.550 0.003 0.000 0.335 424 Y C 1.893 177.809 175.900 0.027 0.000 1.093 424 Y CA -0.253 57.831 58.100 -0.027 0.000 1.134 424 Y CB 0.941 39.351 38.460 -0.085 0.000 1.253 424 Y HN -0.020 nan 8.280 nan 0.000 0.478 425 H N 1.802 120.933 119.070 0.101 0.000 2.284 425 H HA 0.100 4.657 4.556 0.003 0.000 0.304 425 H C 0.132 175.497 175.328 0.061 0.000 1.069 425 H CA 0.659 56.736 56.048 0.049 0.000 1.327 425 H CB 0.285 30.066 29.762 0.032 0.000 1.387 425 H HN 0.557 nan 8.280 nan 0.000 0.498 426 R N 1.908 122.398 120.500 -0.017 0.000 2.488 426 R HA -0.083 4.260 4.340 0.004 0.000 0.317 426 R C 0.853 177.148 176.300 -0.008 0.000 0.941 426 R CA 0.051 56.100 56.100 -0.086 0.000 1.076 426 R CB 0.501 30.788 30.300 -0.022 0.000 0.917 426 R HN 0.542 nan 8.270 nan 0.000 0.407 427 Q N 1.362 121.120 119.800 -0.070 0.000 2.396 427 Q HA 0.089 4.431 4.340 0.004 0.000 0.209 427 Q C -0.384 175.662 176.000 0.078 0.000 0.906 427 Q CA 0.819 56.635 55.803 0.023 0.000 0.927 427 Q CB 0.568 29.279 28.738 -0.045 0.000 1.069 427 Q HN 0.587 nan 8.270 nan 0.000 0.523 428 D N -1.236 119.081 120.400 -0.139 0.000 2.433 428 D HA 0.149 4.792 4.640 0.004 0.000 0.236 428 D C 0.533 176.252 176.300 -0.968 0.000 1.026 428 D CA -0.297 53.456 54.000 -0.410 0.000 0.884 428 D CB 2.926 43.523 40.800 -0.339 0.000 1.384 428 D HN -0.276 nan 8.370 nan 0.000 0.477 429 V N 1.916 120.880 119.914 -1.584 0.000 2.490 429 V HA -0.184 3.939 4.120 0.004 0.000 0.250 429 V C 2.030 177.133 176.094 -1.651 0.000 1.061 429 V CA 2.589 63.599 62.300 -2.151 0.000 1.064 429 V CB -0.548 29.882 31.823 -2.322 0.000 0.670 429 V HN 0.902 nan 8.190 nan 0.000 0.461 430 T N -3.450 110.432 114.554 -1.119 0.000 3.051 430 T HA -0.084 4.268 4.350 0.004 0.000 0.269 430 T C 1.650 176.151 174.700 -0.331 0.000 1.127 430 T CA 1.486 63.231 62.100 -0.592 0.000 1.107 430 T CB -0.283 68.388 68.868 -0.328 0.000 0.898 430 T HN 0.442 nan 8.240 nan 0.000 0.517 431 S N 1.424 116.883 115.700 -0.402 0.000 2.548 431 S HA 0.136 4.608 4.470 0.004 0.000 0.215 431 S C 1.010 175.506 174.600 -0.173 0.000 0.976 431 S CA 0.195 58.260 58.200 -0.224 0.000 0.908 431 S CB 0.006 63.081 63.200 -0.207 0.000 0.781 431 S HN 0.892 nan 8.310 nan 0.000 0.519 432 T N 1.030 115.426 114.554 -0.264 0.000 2.806 432 T HA 0.285 4.637 4.350 0.004 0.000 0.290 432 T C -1.712 173.036 174.700 0.080 0.000 0.966 432 T CA -1.894 60.139 62.100 -0.112 0.000 1.060 432 T CB 1.506 70.259 68.868 -0.192 0.000 0.927 432 T HN -0.101 nan 8.240 nan 0.000 0.485 433 P HA 0.026 nan 4.420 nan 0.000 0.219 433 P C -0.027 177.382 177.300 0.183 0.000 1.146 433 P CA 0.336 63.514 63.100 0.130 0.000 0.808 433 P CB 0.022 31.785 31.700 0.106 0.000 0.779 434 C N 1.441 120.912 119.300 0.285 0.000 2.571 434 C HA 0.504 4.966 4.460 0.004 0.000 0.343 434 C C -0.378 174.943 174.990 0.552 0.000 1.082 434 C CA -0.796 58.456 59.018 0.390 0.000 1.339 434 C CB 0.334 28.355 27.740 0.469 0.000 1.893 434 C HN 0.394 nan 8.230 nan 0.000 0.445 435 W N 3.400 124.802 121.300 0.171 0.000 3.062 435 W HA 0.860 5.519 4.660 -0.002 0.000 0.336 435 W C -1.469 175.181 176.519 0.218 0.000 1.224 435 W CA -1.542 55.856 57.345 0.089 0.000 1.159 435 W CB 0.672 30.051 29.460 -0.135 0.000 1.454 435 W HN 0.656 nan 8.180 nan 0.000 0.569 436 I N -0.697 120.063 120.570 0.318 0.000 2.785 436 I HA 0.706 4.878 4.170 0.004 0.000 0.302 436 I C -1.182 175.126 176.117 0.318 0.000 1.069 436 I CA -1.002 60.453 61.300 0.258 0.000 1.045 436 I CB 2.724 40.891 38.000 0.278 0.000 1.236 436 I HN 0.556 nan 8.210 nan 0.000 0.429 437 E N 4.850 125.218 120.200 0.280 0.000 2.191 437 E HA 0.594 4.946 4.350 0.004 0.000 0.263 437 E C -1.580 175.146 176.600 0.210 0.000 0.881 437 E CA -0.686 55.883 56.400 0.281 0.000 0.757 437 E CB 1.829 31.744 29.700 0.358 0.000 1.147 437 E HN 0.657 nan 8.360 nan 0.000 0.414 438 I N 3.616 124.254 120.570 0.113 0.000 2.412 438 I HA 0.297 4.469 4.170 0.004 0.000 0.296 438 I C -0.599 175.475 176.117 -0.070 0.000 0.987 438 I CA -0.872 60.443 61.300 0.025 0.000 1.180 438 I CB 1.255 39.243 38.000 -0.020 0.000 1.340 438 I HN 0.561 nan 8.210 nan 0.000 0.455 439 H N 5.677 124.653 119.070 -0.156 0.000 2.511 439 H HA 0.394 4.952 4.556 0.003 0.000 0.328 439 H C -0.929 174.250 175.328 -0.247 0.000 1.044 439 H CA -0.593 55.372 56.048 -0.137 0.000 1.212 439 H CB 1.274 31.017 29.762 -0.033 0.000 1.428 439 H HN 0.226 nan 8.280 nan 0.000 0.483 440 L N 4.565 125.643 121.223 -0.242 0.000 2.295 440 L HA 0.119 4.462 4.340 0.004 0.000 0.288 440 L C 1.336 178.065 176.870 -0.234 0.000 1.079 440 L CA 0.462 55.081 54.840 -0.368 0.000 0.830 440 L CB -0.273 41.399 42.059 -0.644 0.000 1.200 440 L HN 0.885 nan 8.230 nan 0.000 0.438 441 H N 2.507 121.385 119.070 -0.319 0.000 2.389 441 H HA -0.105 4.453 4.556 0.003 0.000 0.299 441 H C 1.780 176.868 175.328 -0.399 0.000 1.081 441 H CA 0.809 56.693 56.048 -0.273 0.000 1.345 441 H CB 0.529 30.187 29.762 -0.172 0.000 1.393 441 H HN 0.839 nan 8.280 nan 0.000 0.520 442 G N 1.817 110.391 108.800 -0.377 0.000 2.511 442 G HA2 -0.212 3.750 3.960 0.004 0.000 0.216 442 G HA3 -0.212 3.750 3.960 0.004 0.000 0.216 442 G C -0.774 173.160 174.900 -1.611 0.000 1.218 442 G CA 0.668 45.304 45.100 -0.774 0.000 0.788 442 G HN 0.313 nan 8.290 nan 0.000 0.560 443 P HA -0.053 nan 4.420 nan 0.000 0.216 443 P C 2.088 179.126 177.300 -0.437 0.000 1.150 443 P CA 0.702 63.205 63.100 -0.995 0.000 0.837 443 P CB -0.105 31.038 31.700 -0.928 0.000 0.786 444 L N -0.980 120.004 121.223 -0.398 0.000 2.083 444 L HA -0.217 4.126 4.340 0.004 0.000 0.209 444 L C 2.754 179.554 176.870 -0.118 0.000 1.083 444 L CA 1.575 56.317 54.840 -0.164 0.000 0.752 444 L CB -0.656 41.331 42.059 -0.120 0.000 0.899 444 L HN 0.029 nan 8.230 nan 0.000 0.433 445 Q N -0.738 118.919 119.800 -0.237 0.000 2.079 445 Q HA -0.200 4.142 4.340 0.004 0.000 0.200 445 Q C 2.141 178.186 176.000 0.075 0.000 0.974 445 Q CA 1.517 57.255 55.803 -0.109 0.000 0.840 445 Q CB -0.035 28.628 28.738 -0.125 0.000 0.898 445 Q HN 0.469 nan 8.270 nan 0.000 0.430 446 W N 0.378 121.751 121.300 0.122 0.000 2.381 446 W HA -0.152 4.511 4.660 0.005 0.000 0.301 446 W C 1.973 178.566 176.519 0.124 0.000 1.205 446 W CA 0.161 57.584 57.345 0.130 0.000 1.285 446 W CB -1.259 28.311 29.460 0.183 0.000 1.133 446 W HN 0.281 nan 8.180 nan 0.000 0.521 447 L N 1.424 122.865 121.223 0.362 0.000 2.081 447 L HA -0.244 4.098 4.340 0.004 0.000 0.212 447 L C 1.920 178.872 176.870 0.137 0.000 1.080 447 L CA 2.591 57.582 54.840 0.253 0.000 0.754 447 L CB -1.311 40.904 42.059 0.260 0.000 0.893 447 L HN -0.099 nan 8.230 nan 0.000 0.433 448 D N -0.951 119.516 120.400 0.110 0.000 2.097 448 D HA -0.216 4.426 4.640 0.004 0.000 0.195 448 D C 2.087 178.433 176.300 0.076 0.000 0.989 448 D CA 1.149 55.188 54.000 0.064 0.000 0.827 448 D CB 0.065 40.890 40.800 0.042 0.000 0.966 448 D HN 0.124 nan 8.370 nan 0.000 0.456 449 K N -0.376 120.093 120.400 0.116 0.000 2.113 449 K HA -0.100 4.222 4.320 0.004 0.000 0.208 449 K C 1.964 178.611 176.600 0.079 0.000 1.047 449 K CA 0.777 57.127 56.287 0.104 0.000 0.928 449 K CB -0.430 32.153 32.500 0.138 0.000 0.716 449 K HN 0.129 nan 8.250 nan 0.000 0.446 450 V N 0.275 120.238 119.914 0.081 0.000 2.446 450 V HA -0.085 4.037 4.120 0.004 0.000 0.244 450 V C 2.038 178.152 176.094 0.032 0.000 1.039 450 V CA 1.048 63.379 62.300 0.052 0.000 1.045 450 V CB -0.348 31.501 31.823 0.043 0.000 0.681 450 V HN 0.205 nan 8.190 nan 0.000 0.459 451 L N 1.059 122.288 121.223 0.010 0.000 2.187 451 L HA -0.151 4.191 4.340 0.004 0.000 0.213 451 L C 2.268 179.182 176.870 0.072 0.000 1.100 451 L CA 1.917 56.743 54.840 -0.024 0.000 0.765 451 L CB -0.990 41.014 42.059 -0.091 0.000 0.904 451 L HN 0.558 nan 8.230 nan 0.000 0.437 452 T N -2.313 112.278 114.554 0.062 0.000 3.509 452 T HA -0.002 4.351 4.350 0.004 0.000 0.250 452 T C 0.716 175.462 174.700 0.077 0.000 1.076 452 T CA -0.349 61.793 62.100 0.070 0.000 0.966 452 T CB -0.636 68.260 68.868 0.047 0.000 1.046 452 T HN 0.476 nan 8.240 nan 0.000 0.591 453 Q N 0.000 119.859 119.800 0.099 0.000 2.315 453 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 453 Q CA 0.000 55.858 55.803 0.093 0.000 1.022 453 Q CB 0.000 28.795 28.738 0.095 0.000 1.108 453 Q HN 0.000 nan 8.270 nan 0.000 0.481