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 1dev_1_C DATA FIRST_RESID 261 DATA SEQUENCE LDLQPVTYSE PAFWCSIAYY ELNQRVGETF HASQPSLTVD GFTDPSNSER DATA SEQUENCE FCLGLLSNVN RNATVEMTRR HIGRGVRLYY IGGEVFAECL SDSAIFVQSP DATA SEQUENCE NCNQRYGWHP ATVCKIPPGC NLKIFNNQEF AALLAQSVNQ GFEAVYQLTR DATA SEQUENCE MCTIRMSFVK GWGXXXXRQT VTSTPCWIEL HLNGPLQWLD KVLTQM 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 261 L HA 0.000 nan 4.340 nan 0.000 0.249 261 L C 0.000 176.881 176.870 0.019 0.000 1.165 261 L CA 0.000 54.850 54.840 0.016 0.000 0.813 261 L CB 0.000 42.067 42.059 0.013 0.000 0.961 262 D N 1.913 122.323 120.400 0.018 0.000 3.350 262 D HA -0.209 4.431 4.640 0.000 0.000 0.192 262 D C -0.255 176.059 176.300 0.024 0.000 1.258 262 D CA 0.885 54.897 54.000 0.020 0.000 0.762 262 D CB -0.597 40.216 40.800 0.021 0.000 0.888 262 D HN 0.377 nan 8.370 nan 0.000 0.415 263 L N 2.144 123.381 121.223 0.023 0.000 2.584 263 L HA 0.028 4.368 4.340 0.000 0.000 0.272 263 L C 1.050 177.940 176.870 0.033 0.000 1.195 263 L CA 0.542 55.398 54.840 0.026 0.000 0.920 263 L CB 0.347 42.419 42.059 0.021 0.000 1.173 263 L HN 0.415 nan 8.230 nan 0.000 0.489 264 Q N 5.244 125.068 119.800 0.040 0.000 2.271 264 Q HA 0.412 4.752 4.340 0.000 0.000 0.258 264 Q C -2.312 173.727 176.000 0.065 0.000 0.936 264 Q CA -1.757 54.076 55.803 0.049 0.000 0.909 264 Q CB 1.588 30.356 28.738 0.050 0.000 1.253 264 Q HN 0.332 nan 8.270 nan 0.000 0.440 265 P HA 0.082 nan 4.420 nan 0.000 0.271 265 P C -1.506 175.873 177.300 0.131 0.000 1.233 265 P CA -0.149 63.010 63.100 0.098 0.000 0.764 265 P CB 0.704 32.453 31.700 0.080 0.000 0.825 266 V N 4.028 124.062 119.914 0.199 0.000 2.349 266 V HA 0.238 4.358 4.120 0.000 0.000 0.284 266 V C 0.219 176.593 176.094 0.468 0.000 1.014 266 V CA -0.390 62.083 62.300 0.289 0.000 0.826 266 V CB 1.438 33.433 31.823 0.286 0.000 1.009 266 V HN 0.484 nan 8.190 nan 0.000 0.431 267 T N 3.945 118.656 114.554 0.263 0.000 2.882 267 T HA 0.370 4.720 4.350 0.000 0.000 0.287 267 T C -0.413 174.155 174.700 -0.221 0.000 0.992 267 T CA -0.165 61.996 62.100 0.102 0.000 1.076 267 T CB 0.888 69.776 68.868 0.034 0.000 0.961 267 T HN 0.530 nan 8.240 nan 0.000 0.490 268 Y N 3.380 123.138 120.300 -0.903 0.000 2.544 268 Y HA 0.287 4.838 4.550 0.000 0.000 0.330 268 Y C 0.419 176.039 175.900 -0.467 0.000 1.136 268 Y CA -0.282 57.077 58.100 -1.235 0.000 1.417 268 Y CB 0.239 37.831 38.460 -1.446 0.000 1.229 268 Y HN 0.652 nan 8.280 nan 0.000 0.532 269 S N 4.938 120.169 115.700 -0.782 0.000 2.501 269 S HA 0.304 4.774 4.470 0.000 0.000 0.301 269 S C -0.739 173.470 174.600 -0.652 0.000 1.096 269 S CA -1.198 56.716 58.200 -0.477 0.000 1.063 269 S CB 1.636 64.681 63.200 -0.258 0.000 1.042 269 S HN 0.811 nan 8.310 nan 0.000 0.494 270 E N 3.331 123.356 120.200 -0.292 0.000 2.351 270 E HA 0.178 4.528 4.350 0.000 0.000 0.266 270 E C -1.876 174.625 176.600 -0.164 0.000 1.031 270 E CA -1.576 54.739 56.400 -0.142 0.000 0.911 270 E CB 0.371 30.098 29.700 0.045 0.000 0.986 270 E HN 0.473 nan 8.360 nan 0.000 0.446 271 P HA 0.050 nan 4.420 nan 0.000 0.274 271 P C -0.179 177.042 177.300 -0.131 0.000 1.231 271 P CA -0.114 62.918 63.100 -0.113 0.000 0.790 271 P CB 1.509 33.176 31.700 -0.054 0.000 0.951 272 A N 2.066 124.800 122.820 -0.143 0.000 1.930 272 A HA -0.015 4.305 4.320 0.000 0.000 0.217 272 A C 0.654 177.842 177.584 -0.659 0.000 1.175 272 A CA 1.057 52.882 52.037 -0.354 0.000 0.627 272 A CB -0.791 18.025 19.000 -0.307 0.000 0.815 272 A HN 0.521 nan 8.150 nan 0.000 0.443 273 F N -0.377 119.535 119.950 -0.063 0.000 2.500 273 F HA 0.273 4.800 4.527 0.000 0.000 0.349 273 F C 0.979 176.726 175.800 -0.088 0.000 1.127 273 F CA -1.373 56.573 58.000 -0.090 0.000 0.998 273 F CB 0.883 39.815 39.000 -0.113 0.000 1.237 273 F HN 0.470 nan 8.300 nan 0.000 0.439 274 W N 1.874 123.099 121.300 -0.126 0.000 2.465 274 W HA 0.121 4.781 4.660 0.000 0.000 0.268 274 W C 0.000 176.500 176.519 -0.032 0.000 1.242 274 W CA 0.206 57.413 57.345 -0.230 0.000 1.248 274 W CB -1.093 27.937 29.460 -0.718 0.000 1.118 274 W HN 0.488 nan 8.180 nan 0.000 0.587 275 C N 0.019 119.067 119.300 -0.419 0.000 3.239 275 C HA 0.792 5.252 4.460 0.000 0.000 0.317 275 C C -0.521 174.346 174.990 -0.204 0.000 1.310 275 C CA -0.858 57.967 59.018 -0.322 0.000 1.371 275 C CB 1.685 29.072 27.740 -0.589 0.000 1.714 275 C HN 0.073 nan 8.230 nan 0.000 0.473 276 S N 1.383 117.040 115.700 -0.071 0.000 2.707 276 S HA 0.677 5.147 4.470 0.000 0.000 0.303 276 S C -1.017 173.566 174.600 -0.029 0.000 1.132 276 S CA -0.221 57.925 58.200 -0.089 0.000 1.046 276 S CB 0.941 64.175 63.200 0.057 0.000 1.004 276 S HN 0.645 nan 8.310 nan 0.000 0.483 277 I N 2.920 123.435 120.570 -0.092 0.000 2.336 277 I HA 0.571 4.741 4.170 0.000 0.000 0.292 277 I C 0.279 176.429 176.117 0.055 0.000 0.991 277 I CA -0.264 61.053 61.300 0.029 0.000 1.227 277 I CB 1.253 39.327 38.000 0.123 0.000 1.366 277 I HN 0.720 nan 8.210 nan 0.000 0.466 278 A N 6.359 129.242 122.820 0.106 0.000 2.273 278 A HA 0.519 4.839 4.320 0.000 0.000 0.315 278 A C -1.199 176.398 177.584 0.022 0.000 1.256 278 A CA -0.482 51.569 52.037 0.023 0.000 0.851 278 A CB 0.212 19.246 19.000 0.057 0.000 1.172 278 A HN 0.551 nan 8.150 nan 0.000 0.508 279 Y N 3.010 123.221 120.300 -0.148 0.000 2.308 279 Y HA 0.623 5.173 4.550 0.000 0.000 0.329 279 Y C -1.419 174.208 175.900 -0.455 0.000 1.111 279 Y CA -0.861 57.130 58.100 -0.181 0.000 1.179 279 Y CB 0.552 38.968 38.460 -0.074 0.000 1.201 279 Y HN 0.597 nan 8.280 nan 0.000 0.483 280 Y N 2.772 122.366 120.300 -1.176 0.000 2.536 280 Y HA 0.483 5.033 4.550 0.000 0.000 0.347 280 Y C -0.617 174.657 175.900 -1.043 0.000 1.000 280 Y CA -1.231 56.167 58.100 -1.170 0.000 1.051 280 Y CB 2.071 39.564 38.460 -1.612 0.000 1.259 280 Y HN 0.495 nan 8.280 nan 0.000 0.468 281 E N 3.562 123.534 120.200 -0.380 0.000 2.325 281 E HA 0.502 4.852 4.350 0.000 0.000 0.248 281 E C -0.598 176.044 176.600 0.069 0.000 0.912 281 E CA -0.180 56.134 56.400 -0.143 0.000 0.782 281 E CB 1.114 30.720 29.700 -0.156 0.000 1.264 281 E HN 0.666 nan 8.360 nan 0.000 0.417 282 L N 1.544 122.910 121.223 0.239 0.000 6.453 282 L HA -0.407 3.933 4.340 0.000 0.000 0.053 282 L C 0.807 177.903 176.870 0.376 0.000 2.386 282 L CA 0.873 55.870 54.840 0.261 0.000 1.514 282 L CB -0.917 41.224 42.059 0.137 0.000 2.896 282 L HN 0.540 nan 8.230 nan 0.000 1.076 283 N N 0.100 118.948 118.700 0.246 0.000 2.280 283 N HA 0.056 4.796 4.740 0.000 0.000 0.192 283 N C -0.050 175.618 175.510 0.263 0.000 1.109 283 N CA 0.282 53.497 53.050 0.276 0.000 0.855 283 N CB 0.312 38.905 38.487 0.177 0.000 0.974 283 N HN 0.259 nan 8.380 nan 0.000 0.482 284 Q N 1.466 121.363 119.800 0.162 0.000 2.296 284 Q HA 0.182 4.522 4.340 0.000 0.000 0.257 284 Q C -0.439 175.501 176.000 -0.101 0.000 0.942 284 Q CA -0.341 55.490 55.803 0.046 0.000 0.939 284 Q CB 0.531 29.271 28.738 0.003 0.000 1.198 284 Q HN -0.142 nan 8.270 nan 0.000 0.429 285 R N 2.517 122.888 120.500 -0.216 0.000 2.401 285 R HA 0.285 4.625 4.340 0.000 0.000 0.299 285 R C -0.884 175.229 176.300 -0.311 0.000 1.064 285 R CA -0.109 55.670 56.100 -0.536 0.000 1.000 285 R CB 0.546 30.567 30.300 -0.463 0.000 0.973 285 R HN 0.541 nan 8.270 nan 0.000 0.438 286 V N 1.611 121.333 119.914 -0.319 0.000 2.638 286 V HA 0.815 4.935 4.120 0.000 0.000 0.306 286 V C -0.146 175.994 176.094 0.077 0.000 1.052 286 V CA 0.499 62.742 62.300 -0.095 0.000 0.885 286 V CB 1.483 33.270 31.823 -0.060 0.000 0.999 286 V HN 1.004 nan 8.190 nan 0.000 0.424 287 G N 4.143 112.992 108.800 0.081 0.000 2.730 287 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 287 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 287 G C -0.745 174.196 174.900 0.068 0.000 1.343 287 G CA 0.040 45.226 45.100 0.143 0.000 0.826 287 G HN 1.399 nan 8.290 nan 0.000 0.582 288 E N -0.252 119.974 120.200 0.043 0.000 2.349 288 E HA 0.621 4.971 4.350 0.000 0.000 0.265 288 E C 1.024 177.556 176.600 -0.114 0.000 1.064 288 E CA 0.193 56.567 56.400 -0.043 0.000 0.886 288 E CB 0.521 30.186 29.700 -0.059 0.000 1.036 288 E HN 0.633 nan 8.360 nan 0.000 0.413 289 T N 3.247 117.698 114.554 -0.173 0.000 2.867 289 T HA 0.046 4.396 4.350 0.000 0.000 0.297 289 T C -0.235 174.083 174.700 -0.637 0.000 0.989 289 T CA 0.185 62.093 62.100 -0.319 0.000 1.159 289 T CB -0.188 68.513 68.868 -0.278 0.000 0.928 289 T HN 0.263 nan 8.240 nan 0.000 0.538 290 F N 4.531 123.949 119.950 -0.886 0.000 2.404 290 F HA 0.290 4.817 4.527 0.000 0.000 0.345 290 F C 0.460 175.704 175.800 -0.927 0.000 1.110 290 F CA -0.726 56.682 58.000 -0.987 0.000 1.130 290 F CB 0.615 38.743 39.000 -1.453 0.000 1.129 290 F HN 0.546 nan 8.300 nan 0.000 0.500 291 H N 5.037 123.680 119.070 -0.712 0.000 2.539 291 H HA 0.522 5.078 4.556 0.000 0.000 0.332 291 H C -0.550 174.638 175.328 -0.233 0.000 1.031 291 H CA -0.808 54.990 56.048 -0.417 0.000 1.206 291 H CB 1.482 30.854 29.762 -0.650 0.000 1.446 291 H HN 0.748 nan 8.280 nan 0.000 0.496 292 A N 2.278 125.077 122.820 -0.035 0.000 2.309 292 A HA 0.301 4.621 4.320 0.000 0.000 0.290 292 A C 0.996 178.576 177.584 -0.008 0.000 1.206 292 A CA -0.214 51.777 52.037 -0.077 0.000 0.850 292 A CB 0.253 18.851 19.000 -0.671 0.000 1.118 292 A HN 0.798 nan 8.150 nan 0.000 0.523 293 S N 1.425 117.203 115.700 0.129 0.000 2.559 293 S HA 0.149 4.619 4.470 0.000 0.000 0.226 293 S C 0.480 175.150 174.600 0.117 0.000 1.030 293 S CA -0.272 57.905 58.200 -0.038 0.000 0.956 293 S CB 0.124 63.169 63.200 -0.258 0.000 0.900 293 S HN 0.675 nan 8.310 nan 0.000 0.510 294 Q N 1.308 121.262 119.800 0.257 0.000 2.180 294 Q HA 0.465 4.805 4.340 0.000 0.000 0.241 294 Q C -2.130 174.109 176.000 0.399 0.000 0.970 294 Q CA -2.322 53.633 55.803 0.254 0.000 0.919 294 Q CB 0.272 29.133 28.738 0.205 0.000 1.222 294 Q HN -0.014 nan 8.270 nan 0.000 0.482 295 P HA -0.128 nan 4.420 nan 0.000 0.218 295 P C 0.018 177.470 177.300 0.253 0.000 1.148 295 P CA 1.367 64.589 63.100 0.204 0.000 0.822 295 P CB 0.317 32.107 31.700 0.151 0.000 0.784 296 S N -1.412 114.451 115.700 0.270 0.000 2.599 296 S HA 0.676 5.146 4.470 0.000 0.000 0.294 296 S C -1.328 173.428 174.600 0.261 0.000 1.094 296 S CA -0.879 57.438 58.200 0.195 0.000 0.931 296 S CB 1.668 64.803 63.200 -0.108 0.000 1.093 296 S HN -0.086 nan 8.310 nan 0.000 0.488 297 L N 1.379 122.728 121.223 0.211 0.000 2.516 297 L HA 0.639 4.979 4.340 0.000 0.000 0.267 297 L C -1.021 175.856 176.870 0.012 0.000 0.957 297 L CA 0.105 55.014 54.840 0.115 0.000 0.860 297 L CB 1.882 44.004 42.059 0.106 0.000 1.265 297 L HN 0.894 nan 8.230 nan 0.000 0.403 298 T N 4.519 119.052 114.554 -0.035 0.000 2.767 298 T HA 0.627 4.977 4.350 0.000 0.000 0.284 298 T C -0.542 174.113 174.700 -0.075 0.000 0.973 298 T CA -0.354 61.724 62.100 -0.037 0.000 0.996 298 T CB 1.334 70.194 68.868 -0.013 0.000 0.927 298 T HN 0.362 nan 8.240 nan 0.000 0.456 299 V N 4.965 124.839 119.914 -0.067 0.000 2.347 299 V HA 0.505 4.625 4.120 0.000 0.000 0.280 299 V C -0.275 175.737 176.094 -0.137 0.000 1.021 299 V CA -0.883 61.329 62.300 -0.145 0.000 0.847 299 V CB 0.940 32.696 31.823 -0.113 0.000 0.990 299 V HN 1.029 nan 8.190 nan 0.000 0.444 300 D N 3.085 123.360 120.400 -0.208 0.000 2.614 300 D HA 0.562 5.202 4.640 0.000 0.000 0.264 300 D C 0.737 176.820 176.300 -0.362 0.000 1.092 300 D CA -0.258 53.606 54.000 -0.227 0.000 1.071 300 D CB 1.690 42.417 40.800 -0.122 0.000 1.443 300 D HN 0.406 nan 8.370 nan 0.000 0.528 301 G N -1.010 107.484 108.800 -0.510 0.000 3.434 301 G HA2 0.228 4.188 3.960 0.000 0.000 0.258 301 G HA3 0.228 4.188 3.960 0.000 0.000 0.258 301 G C -0.350 174.285 174.900 -0.442 0.000 1.128 301 G CA -0.475 44.339 45.100 -0.477 0.000 0.792 301 G HN 0.273 nan 8.290 nan 0.000 0.539 302 F N 0.461 120.330 119.950 -0.134 0.000 2.378 302 F HA 0.279 4.806 4.527 0.000 0.000 0.319 302 F C 1.915 177.660 175.800 -0.092 0.000 1.155 302 F CA -0.132 57.808 58.000 -0.100 0.000 1.157 302 F CB 1.321 40.273 39.000 -0.079 0.000 1.252 302 F HN 0.001 nan 8.300 nan 0.000 0.550 303 T N -3.062 111.595 114.554 0.172 0.000 3.206 303 T HA 0.119 4.469 4.350 0.000 0.000 0.253 303 T C 0.072 174.807 174.700 0.058 0.000 1.042 303 T CA -0.475 61.667 62.100 0.070 0.000 0.931 303 T CB -0.655 68.241 68.868 0.047 0.000 1.029 303 T HN 0.347 nan 8.240 nan 0.000 0.564 304 D N 3.029 123.473 120.400 0.074 0.000 2.360 304 D HA 0.208 4.848 4.640 0.000 0.000 0.242 304 D C -2.523 173.807 176.300 0.049 0.000 1.184 304 D CA -1.286 52.737 54.000 0.039 0.000 0.930 304 D CB 0.768 41.580 40.800 0.019 0.000 1.161 304 D HN 0.169 nan 8.370 nan 0.000 0.447 305 P HA 0.071 nan 4.420 nan 0.000 0.271 305 P C -0.591 176.762 177.300 0.088 0.000 1.226 305 P CA 0.006 63.143 63.100 0.061 0.000 0.765 305 P CB 0.615 32.344 31.700 0.048 0.000 0.835 306 S N 2.740 118.516 115.700 0.128 0.000 2.579 306 S HA 0.275 4.745 4.470 0.000 0.000 0.275 306 S C 0.521 175.240 174.600 0.199 0.000 1.345 306 S CA -0.064 58.251 58.200 0.192 0.000 1.031 306 S CB -0.043 63.351 63.200 0.323 0.000 0.892 306 S HN 0.631 nan 8.310 nan 0.000 0.529 307 N N -0.956 117.886 118.700 0.236 0.000 3.278 307 N HA 0.335 5.075 4.740 0.000 0.000 0.307 307 N C 0.688 176.391 175.510 0.322 0.000 1.551 307 N CA -0.372 52.802 53.050 0.206 0.000 0.794 307 N CB -0.014 38.551 38.487 0.129 0.000 1.770 307 N HN 0.340 nan 8.380 nan 0.000 0.612 308 S N -1.377 114.457 115.700 0.223 0.000 2.440 308 S HA -0.141 4.329 4.470 0.000 0.000 0.238 308 S C 0.564 175.368 174.600 0.340 0.000 1.010 308 S CA 1.112 59.459 58.200 0.245 0.000 0.972 308 S CB -0.588 62.697 63.200 0.142 0.000 0.774 308 S HN 0.661 nan 8.310 nan 0.000 0.501 309 E N 0.118 120.467 120.200 0.248 0.000 2.526 309 E HA 0.274 4.624 4.350 0.000 0.000 0.208 309 E C 0.270 176.924 176.600 0.090 0.000 0.997 309 E CA -0.214 56.292 56.400 0.178 0.000 0.961 309 E CB 0.551 30.325 29.700 0.123 0.000 1.030 309 E HN 0.374 nan 8.360 nan 0.000 0.483 310 R N 0.920 121.469 120.500 0.081 0.000 2.515 310 R HA 0.243 4.583 4.340 0.000 0.000 0.291 310 R C -1.806 174.412 176.300 -0.136 0.000 1.046 310 R CA -0.398 55.683 56.100 -0.031 0.000 0.914 310 R CB 1.080 31.403 30.300 0.039 0.000 1.191 310 R HN 0.011 nan 8.270 nan 0.000 0.435 311 F N 5.936 125.533 119.950 -0.588 0.000 2.293 311 F HA 0.367 4.894 4.527 0.000 0.000 0.370 311 F C -0.692 174.917 175.800 -0.318 0.000 1.090 311 F CA -0.853 56.734 58.000 -0.687 0.000 1.133 311 F CB 0.598 38.949 39.000 -1.083 0.000 1.360 311 F HN 0.446 nan 8.300 nan 0.000 0.489 312 C N 7.084 126.358 119.300 -0.043 0.000 2.394 312 C HA 0.248 4.708 4.460 0.000 0.000 0.362 312 C C 1.475 176.264 174.990 -0.336 0.000 1.268 312 C CA -0.524 58.396 59.018 -0.163 0.000 1.828 312 C CB 0.208 27.944 27.740 -0.006 0.000 2.442 312 C HN 0.904 nan 8.230 nan 0.000 0.549 313 L N 2.772 123.677 121.223 -0.530 0.000 2.567 313 L HA 0.166 4.506 4.340 0.000 0.000 0.225 313 L C 2.453 179.125 176.870 -0.330 0.000 1.119 313 L CA 0.592 55.052 54.840 -0.633 0.000 0.871 313 L CB -0.537 40.936 42.059 -0.976 0.000 1.036 313 L HN 0.987 nan 8.230 nan 0.000 0.459 314 G N 0.649 109.321 108.800 -0.213 0.000 2.450 314 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 314 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 314 G C 1.242 176.106 174.900 -0.059 0.000 1.130 314 G CA 0.614 45.645 45.100 -0.116 0.000 0.760 314 G HN 0.207 nan 8.290 nan 0.000 0.557 315 L N 0.391 121.589 121.223 -0.042 0.000 2.769 315 L HA 0.480 4.820 4.340 0.000 0.000 0.240 315 L C 0.794 177.669 176.870 0.007 0.000 1.163 315 L CA -0.473 54.363 54.840 -0.007 0.000 0.962 315 L CB 0.024 42.089 42.059 0.010 0.000 1.258 315 L HN 0.062 nan 8.230 nan 0.000 0.513 316 L N 0.084 121.306 121.223 -0.002 0.000 2.456 316 L HA 0.200 4.540 4.340 0.000 0.000 0.272 316 L C 0.710 177.612 176.870 0.052 0.000 1.189 316 L CA -0.006 54.859 54.840 0.042 0.000 0.846 316 L CB 0.645 42.742 42.059 0.064 0.000 1.111 316 L HN 0.283 nan 8.230 nan 0.000 0.475 317 S N 1.581 117.312 115.700 0.052 0.000 2.549 317 S HA 0.543 5.013 4.470 0.000 0.000 0.297 317 S C -0.573 174.049 174.600 0.038 0.000 1.115 317 S CA -0.897 57.327 58.200 0.039 0.000 1.059 317 S CB 2.135 65.351 63.200 0.027 0.000 1.046 317 S HN 0.628 nan 8.310 nan 0.000 0.506 318 N N 1.421 120.139 118.700 0.030 0.000 2.571 318 N HA 0.144 4.884 4.740 0.000 0.000 0.286 318 N C 0.484 176.004 175.510 0.017 0.000 1.138 318 N CA -0.594 52.467 53.050 0.019 0.000 0.859 318 N CB 1.573 40.070 38.487 0.017 0.000 1.414 318 N HN 0.618 nan 8.380 nan 0.000 0.529 319 V N 0.707 120.628 119.914 0.013 0.000 2.720 319 V HA 0.009 4.129 4.120 0.000 0.000 0.256 319 V C 0.623 176.726 176.094 0.014 0.000 1.082 319 V CA 1.329 63.637 62.300 0.013 0.000 1.101 319 V CB -0.401 31.428 31.823 0.010 0.000 0.693 319 V HN 0.579 nan 8.190 nan 0.000 0.479 320 N N 1.007 119.716 118.700 0.015 0.000 2.273 320 N HA 0.163 4.903 4.740 0.000 0.000 0.231 320 N C 0.455 175.978 175.510 0.022 0.000 1.134 320 N CA -0.133 52.927 53.050 0.018 0.000 0.856 320 N CB 0.393 38.891 38.487 0.018 0.000 1.068 320 N HN 0.563 nan 8.380 nan 0.000 0.510 321 R N 2.369 122.882 120.500 0.023 0.000 2.296 321 R HA 0.033 4.373 4.340 0.000 0.000 0.323 321 R C -0.033 176.284 176.300 0.029 0.000 1.067 321 R CA -0.325 55.792 56.100 0.028 0.000 0.946 321 R CB 0.250 30.569 30.300 0.032 0.000 0.991 321 R HN 0.184 nan 8.270 nan 0.000 0.448 322 N N 3.692 122.412 118.700 0.033 0.000 2.413 322 N HA 0.152 4.892 4.740 0.000 0.000 0.266 322 N C 0.673 176.204 175.510 0.035 0.000 1.238 322 N CA -0.074 52.995 53.050 0.032 0.000 0.972 322 N CB 0.740 39.247 38.487 0.033 0.000 1.210 322 N HN 0.436 nan 8.380 nan 0.000 0.547 323 A N -0.361 122.478 122.820 0.032 0.000 1.940 323 A HA -0.144 4.176 4.320 0.000 0.000 0.219 323 A C 1.921 179.530 177.584 0.042 0.000 1.176 323 A CA 1.997 54.054 52.037 0.033 0.000 0.631 323 A CB -1.560 17.457 19.000 0.028 0.000 0.814 323 A HN 0.804 nan 8.150 nan 0.000 0.446 324 T N -0.340 114.240 114.554 0.043 0.000 2.708 324 T HA -0.123 4.227 4.350 0.000 0.000 0.266 324 T C 1.883 176.622 174.700 0.065 0.000 1.037 324 T CA 1.594 63.724 62.100 0.050 0.000 1.146 324 T CB -0.513 68.382 68.868 0.044 0.000 0.865 324 T HN 0.158 nan 8.240 nan 0.000 0.435 325 V N 1.431 121.384 119.914 0.065 0.000 2.332 325 V HA -0.205 3.915 4.120 0.000 0.000 0.248 325 V C 2.542 178.684 176.094 0.080 0.000 1.055 325 V CA 1.975 64.323 62.300 0.081 0.000 1.038 325 V CB -0.605 31.261 31.823 0.071 0.000 0.651 325 V HN 0.551 nan 8.190 nan 0.000 0.450 326 E N -0.468 119.768 120.200 0.060 0.000 2.051 326 E HA -0.309 4.041 4.350 0.000 0.000 0.192 326 E C 2.158 178.786 176.600 0.046 0.000 0.991 326 E CA 1.873 58.300 56.400 0.046 0.000 0.799 326 E CB -0.161 29.558 29.700 0.033 0.000 0.748 326 E HN 0.467 nan 8.360 nan 0.000 0.449 327 M N 0.325 119.965 119.600 0.067 0.000 2.117 327 M HA -0.110 4.370 4.480 0.000 0.000 0.262 327 M C 2.029 178.441 176.300 0.187 0.000 1.065 327 M CA 1.866 57.229 55.300 0.105 0.000 1.114 327 M CB -0.440 32.224 32.600 0.107 0.000 1.361 327 M HN 0.013 nan 8.290 nan 0.000 0.408 328 T N 0.206 114.850 114.554 0.150 0.000 2.777 328 T HA -0.107 4.243 4.350 0.000 0.000 0.266 328 T C 1.918 176.695 174.700 0.129 0.000 1.040 328 T CA 1.582 63.783 62.100 0.167 0.000 1.141 328 T CB -0.268 68.686 68.868 0.144 0.000 0.868 328 T HN 0.430 nan 8.240 nan 0.000 0.444 329 R N 0.647 121.197 120.500 0.084 0.000 2.105 329 R HA 0.015 4.355 4.340 0.000 0.000 0.239 329 R C 2.691 178.935 176.300 -0.094 0.000 1.135 329 R CA 1.095 57.207 56.100 0.019 0.000 0.967 329 R CB -0.216 30.101 30.300 0.029 0.000 0.861 329 R HN 0.249 nan 8.270 nan 0.000 0.442 330 R N -0.172 120.264 120.500 -0.107 0.000 2.170 330 R HA -0.136 4.204 4.340 0.000 0.000 0.242 330 R C 1.122 177.143 176.300 -0.465 0.000 1.145 330 R CA 1.213 57.150 56.100 -0.270 0.000 0.984 330 R CB -0.033 30.094 30.300 -0.289 0.000 0.869 330 R HN 0.460 nan 8.270 nan 0.000 0.455 331 H N -0.953 118.018 119.070 -0.166 0.000 2.529 331 H HA 0.089 4.646 4.556 0.000 0.000 0.277 331 H C 1.727 176.778 175.328 -0.461 0.000 1.004 331 H CA 0.170 56.072 56.048 -0.244 0.000 1.167 331 H CB 0.422 30.083 29.762 -0.169 0.000 1.445 331 H HN 0.219 nan 8.280 nan 0.000 0.554 332 I N 0.265 120.595 120.570 -0.400 0.000 2.252 332 I HA -0.145 4.025 4.170 0.000 0.000 0.245 332 I C 1.951 177.691 176.117 -0.628 0.000 1.102 332 I CA 0.987 61.919 61.300 -0.614 0.000 1.385 332 I CB -0.274 37.546 38.000 -0.299 0.000 1.064 332 I HN 0.333 nan 8.210 nan 0.000 0.414 333 G N 1.147 109.591 108.800 -0.594 0.000 2.596 333 G HA2 -0.387 3.573 3.960 0.000 0.000 0.295 333 G HA3 -0.387 3.573 3.960 0.000 0.000 0.295 333 G C 0.866 175.343 174.900 -0.706 0.000 1.240 333 G CA 0.626 45.331 45.100 -0.657 0.000 0.985 333 G HN 0.330 nan 8.290 nan 0.000 0.555 334 R N 1.939 122.306 120.500 -0.222 0.000 2.293 334 R HA 0.228 4.568 4.340 0.000 0.000 0.219 334 R C 2.095 178.394 176.300 -0.002 0.000 1.091 334 R CA 1.379 57.515 56.100 0.060 0.000 1.004 334 R CB -0.729 29.674 30.300 0.172 0.000 0.865 334 R HN 1.914 nan 8.270 nan 0.000 0.469 335 G N 0.540 109.305 108.800 -0.057 0.000 2.574 335 G HA2 -0.340 3.620 3.960 0.000 0.000 0.286 335 G HA3 -0.340 3.620 3.960 0.000 0.000 0.286 335 G C -0.402 174.652 174.900 0.257 0.000 1.212 335 G CA -0.064 45.127 45.100 0.153 0.000 0.979 335 G HN 0.265 nan 8.290 nan 0.000 0.557 336 V N 1.071 121.092 119.914 0.177 0.000 2.680 336 V HA 0.808 4.929 4.120 0.000 0.000 0.309 336 V C 0.295 176.433 176.094 0.073 0.000 1.052 336 V CA -0.154 62.221 62.300 0.125 0.000 0.908 336 V CB 1.713 33.581 31.823 0.076 0.000 1.001 336 V HN 1.033 nan 8.190 nan 0.000 0.431 337 R N 5.805 126.347 120.500 0.070 0.000 2.343 337 R HA 0.633 4.973 4.340 0.000 0.000 0.320 337 R C -1.543 174.757 176.300 0.001 0.000 0.956 337 R CA -0.604 55.479 56.100 -0.027 0.000 0.836 337 R CB 1.151 31.387 30.300 -0.107 0.000 1.151 337 R HN 0.781 nan 8.270 nan 0.000 0.450 338 L N 4.812 126.057 121.223 0.036 0.000 2.322 338 L HA 0.490 4.830 4.340 0.000 0.000 0.279 338 L C -1.015 175.969 176.870 0.190 0.000 1.036 338 L CA -0.914 54.089 54.840 0.272 0.000 0.807 338 L CB 1.205 43.544 42.059 0.466 0.000 1.226 338 L HN 0.582 nan 8.230 nan 0.000 0.433 339 Y N 1.079 121.554 120.300 0.292 0.000 2.462 339 Y HA 0.383 4.933 4.550 0.000 0.000 0.346 339 Y C -0.869 174.933 175.900 -0.163 0.000 0.976 339 Y CA -0.657 57.513 58.100 0.115 0.000 1.044 339 Y CB 1.951 40.473 38.460 0.104 0.000 1.230 339 Y HN 0.341 nan 8.280 nan 0.000 0.455 340 Y N 4.498 124.533 120.300 -0.441 0.000 2.376 340 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 340 Y C -1.338 174.389 175.900 -0.288 0.000 0.970 340 Y CA -1.040 56.589 58.100 -0.786 0.000 1.248 340 Y CB 0.531 37.850 38.460 -1.901 0.000 1.117 340 Y HN 0.517 nan 8.280 nan 0.000 0.476 341 I N 6.096 126.377 120.570 -0.482 0.000 2.466 341 I HA 0.354 4.524 4.170 0.000 0.000 0.279 341 I C 0.761 176.636 176.117 -0.403 0.000 1.033 341 I CA -0.850 60.279 61.300 -0.285 0.000 1.123 341 I CB 1.537 39.503 38.000 -0.057 0.000 1.237 341 I HN 0.948 nan 8.210 nan 0.000 0.460 342 G N 4.221 112.781 108.800 -0.400 0.000 2.341 342 G HA2 -0.133 3.827 3.960 0.000 0.000 0.292 342 G HA3 -0.133 3.827 3.960 0.000 0.000 0.292 342 G C 1.010 175.681 174.900 -0.382 0.000 1.021 342 G CA 0.746 45.680 45.100 -0.276 0.000 0.905 342 G HN 1.442 nan 8.290 nan 0.000 0.508 343 G N -1.765 106.552 108.800 -0.806 0.000 2.258 343 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 343 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 343 G C 0.205 174.902 174.900 -0.339 0.000 1.006 343 G CA 0.652 45.469 45.100 -0.472 0.000 0.620 343 G HN 0.988 nan 8.290 nan 0.000 0.511 344 E N 0.501 120.464 120.200 -0.396 0.000 2.331 344 E HA 0.562 4.912 4.350 0.000 0.000 0.272 344 E C -0.044 176.406 176.600 -0.251 0.000 1.036 344 E CA -0.373 55.862 56.400 -0.274 0.000 0.864 344 E CB 2.137 31.669 29.700 -0.280 0.000 1.035 344 E HN 0.313 nan 8.360 nan 0.000 0.408 345 V N 3.966 123.795 119.914 -0.142 0.000 2.409 345 V HA 0.400 4.520 4.120 0.000 0.000 0.291 345 V C -0.599 175.460 176.094 -0.059 0.000 1.020 345 V CA -0.676 61.637 62.300 0.021 0.000 0.848 345 V CB 0.467 32.435 31.823 0.241 0.000 0.990 345 V HN 0.452 nan 8.190 nan 0.000 0.430 346 F N 2.380 122.422 119.950 0.154 0.000 2.522 346 F HA 0.841 5.368 4.527 0.000 0.000 0.324 346 F C 0.416 176.397 175.800 0.302 0.000 1.077 346 F CA -0.671 57.437 58.000 0.179 0.000 0.944 346 F CB 2.067 41.112 39.000 0.076 0.000 1.175 346 F HN 0.537 nan 8.300 nan 0.000 0.468 347 A N 2.107 125.186 122.820 0.432 0.000 2.343 347 A HA 0.618 4.938 4.320 0.000 0.000 0.308 347 A C -1.094 176.671 177.584 0.301 0.000 1.092 347 A CA -0.553 51.682 52.037 0.331 0.000 0.751 347 A CB 1.178 20.309 19.000 0.219 0.000 1.203 347 A HN 0.782 nan 8.150 nan 0.000 0.452 348 E N 1.826 122.205 120.200 0.298 0.000 2.199 348 E HA 0.386 4.736 4.350 0.000 0.000 0.265 348 E C -1.125 175.577 176.600 0.169 0.000 0.882 348 E CA -0.536 56.011 56.400 0.246 0.000 0.759 348 E CB 1.447 31.359 29.700 0.355 0.000 1.148 348 E HN 0.713 nan 8.360 nan 0.000 0.412 349 C N 7.048 126.426 119.300 0.131 0.000 2.442 349 C HA 0.293 4.753 4.460 0.000 0.000 0.362 349 C C 1.305 176.372 174.990 0.128 0.000 1.242 349 C CA -0.370 58.726 59.018 0.130 0.000 1.741 349 C CB -1.439 26.359 27.740 0.098 0.000 2.378 349 C HN 0.879 nan 8.230 nan 0.000 0.549 350 L N 4.418 125.724 121.223 0.137 0.000 2.354 350 L HA 0.115 4.455 4.340 0.000 0.000 0.212 350 L C 1.790 178.713 176.870 0.087 0.000 1.091 350 L CA 0.240 55.145 54.840 0.107 0.000 0.828 350 L CB -0.632 41.489 42.059 0.103 0.000 0.973 350 L HN 0.700 nan 8.230 nan 0.000 0.461 351 S N 0.048 115.807 115.700 0.098 0.000 2.580 351 S HA -0.065 4.405 4.470 0.000 0.000 0.266 351 S C 0.820 175.426 174.600 0.009 0.000 1.354 351 S CA -0.354 57.844 58.200 -0.003 0.000 1.008 351 S CB 0.643 63.763 63.200 -0.133 0.000 0.898 351 S HN 0.187 nan 8.310 nan 0.000 0.555 352 D N 0.965 121.340 120.400 -0.041 0.000 2.347 352 D HA 0.156 4.796 4.640 0.000 0.000 0.213 352 D C 0.033 176.333 176.300 -0.000 0.000 0.985 352 D CA 0.551 54.547 54.000 -0.007 0.000 0.879 352 D CB 0.113 40.910 40.800 -0.005 0.000 0.919 352 D HN 0.297 nan 8.370 nan 0.000 0.526 353 S N -0.051 115.638 115.700 -0.019 0.000 2.537 353 S HA 0.682 5.152 4.470 0.000 0.000 0.301 353 S C -0.080 174.630 174.600 0.183 0.000 1.092 353 S CA -0.951 57.279 58.200 0.051 0.000 1.048 353 S CB 2.338 65.542 63.200 0.006 0.000 1.053 353 S HN 0.166 nan 8.310 nan 0.000 0.501 354 A N 1.619 124.488 122.820 0.082 0.000 2.425 354 A HA 0.522 4.842 4.320 0.000 0.000 0.249 354 A C -0.194 177.276 177.584 -0.190 0.000 1.084 354 A CA -0.256 51.721 52.037 -0.100 0.000 0.781 354 A CB -0.199 18.599 19.000 -0.335 0.000 1.019 354 A HN 0.735 nan 8.150 nan 0.000 0.490 355 I N 1.821 122.205 120.570 -0.309 0.000 2.331 355 I HA 0.503 4.673 4.170 0.000 0.000 0.292 355 I C -1.015 174.781 176.117 -0.534 0.000 0.998 355 I CA -0.471 60.499 61.300 -0.549 0.000 1.267 355 I CB 0.250 37.946 38.000 -0.508 0.000 1.386 355 I HN 0.453 nan 8.210 nan 0.000 0.476 356 F N 6.523 126.371 119.950 -0.170 0.000 2.411 356 F HA 0.533 5.060 4.527 0.000 0.000 0.350 356 F C -0.002 175.749 175.800 -0.081 0.000 1.114 356 F CA -0.460 57.481 58.000 -0.097 0.000 1.135 356 F CB 1.223 40.161 39.000 -0.104 0.000 1.120 356 F HN 0.081 nan 8.300 nan 0.000 0.495 357 V N 3.139 123.124 119.914 0.118 0.000 2.628 357 V HA 0.392 4.512 4.120 0.000 0.000 0.306 357 V C -0.590 175.583 176.094 0.133 0.000 1.045 357 V CA -0.927 61.436 62.300 0.105 0.000 0.905 357 V CB 1.824 33.712 31.823 0.108 0.000 0.997 357 V HN 0.711 nan 8.190 nan 0.000 0.436 358 Q N 2.298 122.165 119.800 0.112 0.000 2.454 358 Q HA 0.454 4.794 4.340 0.000 0.000 0.255 358 Q C -0.873 175.208 176.000 0.136 0.000 1.034 358 Q CA -0.084 55.789 55.803 0.116 0.000 0.736 358 Q CB 1.434 30.205 28.738 0.055 0.000 1.210 358 Q HN 0.783 nan 8.270 nan 0.000 0.500 359 S N 4.572 120.379 115.700 0.179 0.000 2.594 359 S HA 0.411 4.881 4.470 0.000 0.000 0.322 359 S C -2.129 172.569 174.600 0.163 0.000 1.085 359 S CA -1.773 56.529 58.200 0.170 0.000 1.116 359 S CB 1.150 64.455 63.200 0.175 0.000 0.979 359 S HN 0.512 nan 8.310 nan 0.000 0.465 360 P HA -0.132 nan 4.420 nan 0.000 0.218 360 P C 1.508 178.861 177.300 0.089 0.000 1.148 360 P CA 0.786 63.959 63.100 0.123 0.000 0.822 360 P CB 0.090 31.864 31.700 0.123 0.000 0.784 361 N N -0.779 117.987 118.700 0.109 0.000 2.106 361 N HA -0.145 4.595 4.740 0.000 0.000 0.188 361 N C 1.443 176.871 175.510 -0.137 0.000 1.029 361 N CA 1.342 54.397 53.050 0.008 0.000 0.848 361 N CB -0.516 37.988 38.487 0.027 0.000 1.007 361 N HN 0.103 nan 8.380 nan 0.000 0.423 362 C N 1.162 120.405 119.300 -0.094 0.000 2.425 362 C HA 0.014 4.474 4.460 0.000 0.000 0.277 362 C C 2.469 177.277 174.990 -0.304 0.000 1.280 362 C CA 0.299 59.177 59.018 -0.233 0.000 1.744 362 C CB -1.440 26.324 27.740 0.039 0.000 1.989 362 C HN 0.525 nan 8.230 nan 0.000 0.491 363 N N 0.771 119.458 118.700 -0.023 0.000 2.120 363 N HA -0.151 4.589 4.740 0.000 0.000 0.188 363 N C 1.748 177.209 175.510 -0.081 0.000 1.024 363 N CA 1.323 54.424 53.050 0.084 0.000 0.852 363 N CB -0.646 37.988 38.487 0.246 0.000 1.003 363 N HN 0.607 nan 8.380 nan 0.000 0.424 364 Q N 1.518 121.252 119.800 -0.111 0.000 2.020 364 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 364 Q C 2.107 177.961 176.000 -0.245 0.000 0.982 364 Q CA 1.421 57.145 55.803 -0.132 0.000 0.838 364 Q CB -0.216 28.460 28.738 -0.104 0.000 0.899 364 Q HN 0.272 nan 8.270 nan 0.000 0.423 365 R N -1.030 119.231 120.500 -0.398 0.000 2.094 365 R HA -0.207 4.133 4.340 0.000 0.000 0.239 365 R C 1.553 177.492 176.300 -0.602 0.000 1.137 365 R CA 2.062 57.816 56.100 -0.576 0.000 0.943 365 R CB -0.464 29.300 30.300 -0.892 0.000 0.850 365 R HN 0.493 nan 8.270 nan 0.000 0.433 366 Y N -0.778 119.193 120.300 -0.548 0.000 2.490 366 Y HA 0.231 4.781 4.550 0.000 0.000 0.281 366 Y C 1.326 176.950 175.900 -0.460 0.000 1.174 366 Y CA -0.005 57.681 58.100 -0.690 0.000 1.295 366 Y CB 0.698 38.250 38.460 -1.514 0.000 1.062 366 Y HN 0.463 nan 8.280 nan 0.000 0.522 367 G N -0.573 108.128 108.800 -0.165 0.000 2.198 367 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 367 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 367 G C -0.246 174.784 174.900 0.215 0.000 1.025 367 G CA -0.246 44.865 45.100 0.018 0.000 0.769 367 G HN 0.233 nan 8.290 nan 0.000 0.507 368 W N -0.592 120.775 121.300 0.111 0.000 2.253 368 W HA 0.598 5.258 4.660 -0.000 0.000 0.348 368 W C 0.968 177.553 176.519 0.111 0.000 1.229 368 W CA -1.775 55.643 57.345 0.122 0.000 1.335 368 W CB -0.005 29.543 29.460 0.147 0.000 1.165 368 W HN 0.322 nan 8.180 nan 0.000 0.631 369 H N 2.225 121.461 119.070 0.278 0.000 3.001 369 H HA 0.001 4.557 4.556 0.000 0.000 0.334 369 H C -1.412 174.018 175.328 0.170 0.000 1.034 369 H CA -0.076 56.068 56.048 0.161 0.000 1.420 369 H CB 0.967 30.789 29.762 0.099 0.000 1.405 369 H HN -0.056 nan 8.280 nan 0.000 0.593 370 P HA -0.190 nan 4.420 nan 0.000 0.218 370 P C 0.192 177.600 177.300 0.182 0.000 1.146 370 P CA 2.093 65.210 63.100 0.028 0.000 0.820 370 P CB 0.206 31.846 31.700 -0.100 0.000 0.778 371 A N -2.125 120.929 122.820 0.389 0.000 2.345 371 A HA 0.149 4.469 4.320 0.000 0.000 0.225 371 A C 0.758 178.456 177.584 0.190 0.000 1.243 371 A CA 0.152 52.355 52.037 0.278 0.000 0.875 371 A CB -0.947 18.212 19.000 0.266 0.000 0.929 371 A HN 0.052 nan 8.150 nan 0.000 0.502 372 T N 0.821 115.519 114.554 0.242 0.000 2.928 372 T HA 0.296 4.646 4.350 0.000 0.000 0.305 372 T C -0.027 174.740 174.700 0.113 0.000 1.035 372 T CA 0.508 62.693 62.100 0.140 0.000 1.145 372 T CB 0.905 69.897 68.868 0.207 0.000 0.963 372 T HN 0.024 nan 8.240 nan 0.000 0.545 373 V N 4.739 124.658 119.914 0.008 0.000 2.350 373 V HA 0.291 4.411 4.120 0.000 0.000 0.276 373 V C 0.842 176.951 176.094 0.026 0.000 1.028 373 V CA -0.928 61.391 62.300 0.031 0.000 0.860 373 V CB 0.311 32.110 31.823 -0.039 0.000 0.990 373 V HN 1.215 nan 8.190 nan 0.000 0.453 374 C N 3.732 123.101 119.300 0.115 0.000 2.464 374 C HA 0.877 5.337 4.460 0.000 0.000 0.398 374 C C -0.128 174.942 174.990 0.133 0.000 1.451 374 C CA -1.082 57.987 59.018 0.085 0.000 1.986 374 C CB 1.119 29.021 27.740 0.270 0.000 2.004 374 C HN 0.912 nan 8.230 nan 0.000 0.530 375 K N 0.070 120.502 120.400 0.053 0.000 2.422 375 K HA 0.724 5.044 4.320 0.000 0.000 0.251 375 K C -1.768 174.775 176.600 -0.095 0.000 0.933 375 K CA -0.613 55.606 56.287 -0.112 0.000 0.798 375 K CB 1.427 33.842 32.500 -0.142 0.000 1.238 375 K HN 0.836 nan 8.250 nan 0.000 0.428 376 I N 5.127 125.599 120.570 -0.163 0.000 2.437 376 I HA 0.289 4.459 4.170 0.000 0.000 0.279 376 I C -2.337 173.723 176.117 -0.095 0.000 1.028 376 I CA -2.505 58.756 61.300 -0.066 0.000 1.142 376 I CB 1.670 39.666 38.000 -0.007 0.000 1.266 376 I HN 0.405 nan 8.210 nan 0.000 0.461 377 P HA 0.146 nan 4.420 nan 0.000 0.270 377 P C -2.464 174.838 177.300 0.003 0.000 1.223 377 P CA -1.077 61.996 63.100 -0.045 0.000 0.785 377 P CB -0.118 31.569 31.700 -0.023 0.000 0.923 378 P HA -0.015 nan 4.420 nan 0.000 0.264 378 P C 0.962 178.287 177.300 0.041 0.000 1.183 378 P CA 1.677 64.802 63.100 0.043 0.000 0.763 378 P CB -0.091 31.631 31.700 0.036 0.000 0.807 379 G N 1.091 109.925 108.800 0.055 0.000 2.184 379 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 379 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 379 G C 0.249 175.179 174.900 0.050 0.000 0.975 379 G CA 0.066 45.197 45.100 0.052 0.000 0.642 379 G HN 0.647 nan 8.290 nan 0.000 0.536 380 C N 0.897 120.229 119.300 0.054 0.000 2.505 380 C HA 0.889 5.349 4.460 0.000 0.000 0.358 380 C C 0.347 175.388 174.990 0.084 0.000 1.226 380 C CA -0.223 58.828 59.018 0.055 0.000 1.900 380 C CB 1.477 29.242 27.740 0.041 0.000 2.306 380 C HN 0.819 nan 8.230 nan 0.000 0.512 381 N N -0.047 118.711 118.700 0.096 0.000 2.494 381 N HA 0.734 5.474 4.740 0.000 0.000 0.270 381 N C -2.054 173.563 175.510 0.177 0.000 1.285 381 N CA -0.522 52.618 53.050 0.151 0.000 0.812 381 N CB 2.038 40.612 38.487 0.145 0.000 1.557 381 N HN 0.574 nan 8.380 nan 0.000 0.487 382 L N -0.236 121.128 121.223 0.234 0.000 2.472 382 L HA 0.430 4.770 4.340 0.000 0.000 0.260 382 L C -0.772 176.211 176.870 0.189 0.000 0.963 382 L CA -0.544 54.423 54.840 0.212 0.000 0.829 382 L CB 2.015 44.178 42.059 0.174 0.000 1.348 382 L HN 0.721 nan 8.230 nan 0.000 0.408 383 K N 5.016 125.431 120.400 0.024 0.000 2.228 383 K HA 0.235 4.555 4.320 0.000 0.000 0.284 383 K C 1.119 177.629 176.600 -0.150 0.000 1.088 383 K CA -0.040 56.012 56.287 -0.392 0.000 0.941 383 K CB 0.055 32.184 32.500 -0.619 0.000 1.158 383 K HN 0.764 nan 8.250 nan 0.000 0.438 384 I N 1.271 121.828 120.570 -0.022 0.000 3.291 384 I HA 0.141 4.311 4.170 0.000 0.000 0.279 384 I C -0.296 175.905 176.117 0.140 0.000 1.294 384 I CA 0.235 61.589 61.300 0.090 0.000 1.428 384 I CB -0.113 37.983 38.000 0.160 0.000 1.070 384 I HN 0.334 nan 8.210 nan 0.000 0.478 385 F N 2.141 122.010 119.950 -0.135 0.000 2.651 385 F HA 0.448 4.975 4.527 0.000 0.000 0.329 385 F C -1.342 174.335 175.800 -0.205 0.000 1.186 385 F CA -0.946 56.981 58.000 -0.122 0.000 1.046 385 F CB 1.089 40.063 39.000 -0.044 0.000 1.296 385 F HN -0.124 nan 8.300 nan 0.000 0.497 386 N N 5.344 123.574 118.700 -0.783 0.000 2.511 386 N HA 0.172 4.912 4.740 0.000 0.000 0.249 386 N C 0.175 175.240 175.510 -0.743 0.000 0.971 386 N CA -0.049 52.645 53.050 -0.593 0.000 0.938 386 N CB 0.862 39.085 38.487 -0.439 0.000 1.131 386 N HN 0.961 nan 8.380 nan 0.000 0.505 387 N N 2.082 120.515 118.700 -0.446 0.000 2.381 387 N HA -0.108 4.632 4.740 0.000 0.000 0.182 387 N C 0.626 176.102 175.510 -0.056 0.000 1.025 387 N CA 0.668 53.618 53.050 -0.167 0.000 0.888 387 N CB 0.449 38.892 38.487 -0.074 0.000 0.965 387 N HN 0.535 nan 8.380 nan 0.000 0.438 388 Q N 0.815 120.534 119.800 -0.135 0.000 2.123 388 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 388 Q C 1.431 177.388 176.000 -0.072 0.000 0.966 388 Q CA 1.018 56.777 55.803 -0.074 0.000 0.845 388 Q CB -0.122 28.557 28.738 -0.100 0.000 0.907 388 Q HN 0.520 nan 8.270 nan 0.000 0.439 389 E N -0.228 119.882 120.200 -0.150 0.000 2.152 389 E HA -0.118 4.232 4.350 0.000 0.000 0.192 389 E C 1.626 178.158 176.600 -0.113 0.000 0.983 389 E CA 0.478 56.782 56.400 -0.160 0.000 0.818 389 E CB -0.134 29.424 29.700 -0.238 0.000 0.758 389 E HN 0.211 nan 8.360 nan 0.000 0.467 390 F N 1.531 121.332 119.950 -0.248 0.000 2.163 390 F HA -0.064 4.463 4.527 0.000 0.000 0.297 390 F C 2.182 177.973 175.800 -0.015 0.000 1.094 390 F CA 1.197 59.123 58.000 -0.124 0.000 1.290 390 F CB -0.211 38.760 39.000 -0.047 0.000 1.017 390 F HN -0.063 nan 8.300 nan 0.000 0.483 391 A N 0.710 123.620 122.820 0.151 0.000 1.883 391 A HA -0.121 4.199 4.320 0.000 0.000 0.217 391 A C 2.437 179.971 177.584 -0.085 0.000 1.186 391 A CA 1.984 54.113 52.037 0.154 0.000 0.624 391 A CB -1.619 17.607 19.000 0.376 0.000 0.822 391 A HN 0.518 nan 8.150 nan 0.000 0.444 392 A N -0.507 122.265 122.820 -0.081 0.000 1.877 392 A HA -0.078 4.242 4.320 0.000 0.000 0.216 392 A C 2.236 179.715 177.584 -0.174 0.000 1.186 392 A CA 1.521 53.494 52.037 -0.107 0.000 0.620 392 A CB -0.641 18.303 19.000 -0.092 0.000 0.822 392 A HN 0.518 nan 8.150 nan 0.000 0.443 393 L N -1.062 120.019 121.223 -0.237 0.000 2.046 393 L HA -0.167 4.173 4.340 0.000 0.000 0.208 393 L C 2.527 179.186 176.870 -0.351 0.000 1.077 393 L CA 1.633 56.310 54.840 -0.271 0.000 0.747 393 L CB -0.273 41.613 42.059 -0.288 0.000 0.896 393 L HN 0.482 nan 8.230 nan 0.000 0.432 394 L N 0.048 120.947 121.223 -0.539 0.000 2.083 394 L HA -0.162 4.178 4.340 0.000 0.000 0.209 394 L C 2.586 179.242 176.870 -0.355 0.000 1.083 394 L CA 2.024 56.516 54.840 -0.580 0.000 0.752 394 L CB -0.822 40.705 42.059 -0.886 0.000 0.899 394 L HN 0.217 nan 8.230 nan 0.000 0.433 395 A N -1.104 121.561 122.820 -0.258 0.000 1.908 395 A HA -0.274 4.046 4.320 0.000 0.000 0.218 395 A C 2.196 179.702 177.584 -0.130 0.000 1.181 395 A CA 1.978 53.924 52.037 -0.152 0.000 0.627 395 A CB -0.558 18.387 19.000 -0.092 0.000 0.818 395 A HN 0.665 nan 8.150 nan 0.000 0.445 396 Q N -0.547 119.171 119.800 -0.137 0.000 2.079 396 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 396 Q C 2.419 178.355 176.000 -0.108 0.000 0.974 396 Q CA 1.594 57.333 55.803 -0.106 0.000 0.840 396 Q CB -0.185 28.492 28.738 -0.101 0.000 0.898 396 Q HN 0.633 nan 8.270 nan 0.000 0.430 397 S N 0.875 116.486 115.700 -0.148 0.000 2.399 397 S HA -0.118 4.352 4.470 0.000 0.000 0.231 397 S C 2.172 176.702 174.600 -0.118 0.000 1.022 397 S CA 1.314 59.434 58.200 -0.134 0.000 0.983 397 S CB -0.297 62.797 63.200 -0.177 0.000 0.803 397 S HN 0.456 nan 8.310 nan 0.000 0.480 398 V N 0.744 120.576 119.914 -0.137 0.000 2.913 398 V HA 0.008 4.128 4.120 0.000 0.000 0.260 398 V C 1.184 177.244 176.094 -0.056 0.000 1.098 398 V CA 1.394 63.630 62.300 -0.106 0.000 1.121 398 V CB -0.630 31.123 31.823 -0.117 0.000 0.714 398 V HN 0.319 nan 8.190 nan 0.000 0.487 399 N N 0.108 118.776 118.700 -0.053 0.000 2.299 399 N HA 0.067 4.807 4.740 0.000 0.000 0.187 399 N C 1.541 177.039 175.510 -0.020 0.000 1.099 399 N CA 0.538 53.571 53.050 -0.030 0.000 0.867 399 N CB 0.403 38.871 38.487 -0.032 0.000 0.974 399 N HN 0.498 nan 8.380 nan 0.000 0.477 400 Q N 0.357 120.142 119.800 -0.026 0.000 2.319 400 Q HA 0.330 4.670 4.340 0.000 0.000 0.202 400 Q C 0.233 176.241 176.000 0.013 0.000 0.896 400 Q CA -0.134 55.662 55.803 -0.011 0.000 0.942 400 Q CB 0.420 29.144 28.738 -0.023 0.000 1.083 400 Q HN 0.342 nan 8.270 nan 0.000 0.510 401 G N -1.167 107.645 108.800 0.021 0.000 2.541 401 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 401 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 401 G C -0.058 174.902 174.900 0.101 0.000 1.286 401 G CA -0.378 44.764 45.100 0.070 0.000 0.894 401 G HN 0.160 nan 8.290 nan 0.000 0.575 402 F N 0.629 120.582 119.950 0.005 0.000 2.095 402 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 402 F C 2.586 178.416 175.800 0.050 0.000 1.104 402 F CA 2.778 60.788 58.000 0.017 0.000 1.232 402 F CB 0.082 39.083 39.000 0.001 0.000 0.987 402 F HN 0.701 nan 8.300 nan 0.000 0.475 403 E N 0.529 120.921 120.200 0.319 0.000 2.077 403 E HA -0.186 4.164 4.350 0.000 0.000 0.193 403 E C 2.124 178.812 176.600 0.147 0.000 0.989 403 E CA 1.476 58.024 56.400 0.248 0.000 0.800 403 E CB -0.553 29.256 29.700 0.181 0.000 0.746 403 E HN 0.394 nan 8.360 nan 0.000 0.452 404 A N -0.128 122.737 122.820 0.075 0.000 1.933 404 A HA -0.128 4.192 4.320 0.000 0.000 0.218 404 A C 2.455 180.022 177.584 -0.028 0.000 1.175 404 A CA 1.587 53.634 52.037 0.018 0.000 0.628 404 A CB -0.612 18.383 19.000 -0.007 0.000 0.814 404 A HN 0.201 nan 8.150 nan 0.000 0.444 405 V N -1.675 118.201 119.914 -0.062 0.000 2.307 405 V HA -0.245 3.875 4.120 0.000 0.000 0.245 405 V C 2.334 178.380 176.094 -0.080 0.000 1.045 405 V CA 1.936 64.156 62.300 -0.134 0.000 1.024 405 V CB -1.048 30.642 31.823 -0.222 0.000 0.651 405 V HN 0.688 nan 8.190 nan 0.000 0.449 406 Y N 1.206 121.400 120.300 -0.177 0.000 2.256 406 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 406 Y C 2.520 178.417 175.900 -0.004 0.000 1.155 406 Y CA 1.454 59.497 58.100 -0.096 0.000 1.203 406 Y CB -0.145 38.290 38.460 -0.041 0.000 0.980 406 Y HN 0.254 nan 8.280 nan 0.000 0.530 407 Q N 0.055 119.846 119.800 -0.016 0.000 2.437 407 Q HA -0.035 4.305 4.340 0.000 0.000 0.210 407 Q C 2.002 177.967 176.000 -0.059 0.000 0.972 407 Q CA 0.858 56.632 55.803 -0.049 0.000 0.903 407 Q CB -0.313 28.437 28.738 0.020 0.000 0.967 407 Q HN 0.563 nan 8.270 nan 0.000 0.486 408 L N -0.233 120.959 121.223 -0.052 0.000 2.554 408 L HA -0.030 4.310 4.340 0.000 0.000 0.226 408 L C 1.807 178.752 176.870 0.125 0.000 1.137 408 L CA 0.454 55.326 54.840 0.053 0.000 0.863 408 L CB -0.336 41.724 42.059 0.002 0.000 0.985 408 L HN 0.104 nan 8.230 nan 0.000 0.451 409 T N 0.447 114.964 114.554 -0.061 0.000 2.759 409 T HA -0.207 4.143 4.350 0.000 0.000 0.269 409 T C 1.926 176.631 174.700 0.008 0.000 1.042 409 T CA 1.647 63.699 62.100 -0.080 0.000 1.140 409 T CB -0.174 68.490 68.868 -0.339 0.000 0.864 409 T HN 0.519 nan 8.240 nan 0.000 0.455 410 R N 0.860 121.364 120.500 0.007 0.000 2.152 410 R HA 0.036 4.376 4.340 0.000 0.000 0.232 410 R C 2.114 178.477 176.300 0.106 0.000 1.117 410 R CA 1.184 57.316 56.100 0.053 0.000 0.981 410 R CB -0.413 29.912 30.300 0.041 0.000 0.870 410 R HN 0.261 nan 8.270 nan 0.000 0.451 411 M N 0.627 120.328 119.600 0.168 0.000 2.460 411 M HA -0.046 4.434 4.480 0.000 0.000 0.263 411 M C 1.346 177.774 176.300 0.215 0.000 1.071 411 M CA 0.800 56.258 55.300 0.263 0.000 1.096 411 M CB -0.426 32.460 32.600 0.476 0.000 1.408 411 M HN 0.307 nan 8.290 nan 0.000 0.463 412 C N -0.055 119.290 119.300 0.075 0.000 2.673 412 C HA 0.164 4.624 4.460 0.000 0.000 0.274 412 C C 1.106 176.072 174.990 -0.040 0.000 1.276 412 C CA -0.244 58.711 59.018 -0.104 0.000 1.701 412 C CB -1.126 26.543 27.740 -0.118 0.000 1.836 412 C HN 0.308 nan 8.230 nan 0.000 0.596 413 T N 1.609 116.181 114.554 0.030 0.000 2.807 413 T HA 0.665 5.015 4.350 0.000 0.000 0.279 413 T C -0.526 174.184 174.700 0.018 0.000 0.993 413 T CA 0.073 62.167 62.100 -0.009 0.000 0.970 413 T CB 1.343 70.230 68.868 0.033 0.000 0.950 413 T HN 0.108 nan 8.240 nan 0.000 0.441 414 I N 2.794 123.360 120.570 -0.006 0.000 2.545 414 I HA 0.518 4.688 4.170 0.000 0.000 0.292 414 I C -0.023 176.130 176.117 0.061 0.000 1.040 414 I CA -0.939 60.396 61.300 0.058 0.000 1.068 414 I CB 2.196 40.251 38.000 0.091 0.000 1.251 414 I HN 0.309 nan 8.210 nan 0.000 0.424 415 R N 6.009 126.565 120.500 0.094 0.000 2.711 415 R HA 0.840 5.180 4.340 0.000 0.000 0.284 415 R C -1.100 175.275 176.300 0.125 0.000 0.968 415 R CA -0.790 55.398 56.100 0.146 0.000 0.924 415 R CB 2.387 32.761 30.300 0.125 0.000 1.162 415 R HN 0.524 nan 8.270 nan 0.000 0.465 416 M N 0.503 120.203 119.600 0.166 0.000 2.531 416 M HA 0.431 4.911 4.480 0.000 0.000 0.286 416 M C -1.010 175.354 176.300 0.107 0.000 1.232 416 M CA -0.671 54.676 55.300 0.078 0.000 0.877 416 M CB 2.738 35.345 32.600 0.011 0.000 1.726 416 M HN 0.607 nan 8.290 nan 0.000 0.463 417 S N -0.017 115.680 115.700 -0.005 0.000 2.565 417 S HA 0.550 5.020 4.470 0.000 0.000 0.274 417 S C -0.979 173.602 174.600 -0.032 0.000 1.144 417 S CA -0.588 57.640 58.200 0.047 0.000 0.849 417 S CB 0.913 64.184 63.200 0.118 0.000 1.103 417 S HN 0.606 nan 8.310 nan 0.000 0.455 418 F N 1.908 121.984 119.950 0.209 0.000 2.789 418 F HA 0.363 4.890 4.527 0.000 0.000 0.300 418 F C 0.820 176.796 175.800 0.293 0.000 1.132 418 F CA 0.242 58.376 58.000 0.223 0.000 1.404 418 F CB 0.925 39.999 39.000 0.124 0.000 1.114 418 F HN 0.337 nan 8.300 nan 0.000 0.584 419 V N 0.662 120.752 119.914 0.293 0.000 2.638 419 V HA 0.408 4.528 4.120 0.000 0.000 0.306 419 V C -0.592 175.423 176.094 -0.133 0.000 1.052 419 V CA -0.843 61.498 62.300 0.068 0.000 0.885 419 V CB 1.627 33.483 31.823 0.055 0.000 0.999 419 V HN -0.030 nan 8.190 nan 0.000 0.424 420 K N 3.951 124.115 120.400 -0.394 0.000 2.109 420 K HA 0.843 5.163 4.320 0.000 0.000 0.243 420 K C 0.126 176.438 176.600 -0.481 0.000 1.006 420 K CA -0.076 55.910 56.287 -0.502 0.000 0.917 420 K CB 1.859 33.904 32.500 -0.759 0.000 1.081 420 K HN 0.929 nan 8.250 nan 0.000 0.468 421 G N -0.548 107.943 108.800 -0.515 0.000 2.921 421 G HA2 0.331 4.291 3.960 0.000 0.000 0.291 421 G HA3 0.331 4.291 3.960 0.000 0.000 0.291 421 G C -0.961 173.582 174.900 -0.595 0.000 1.370 421 G CA -0.700 44.094 45.100 -0.510 0.000 0.847 421 G HN 0.806 nan 8.290 nan 0.000 0.532 422 W N -0.730 120.490 121.300 -0.133 0.000 2.842 422 W HA 0.527 5.187 4.660 0.000 0.000 0.267 422 W C 1.105 177.554 176.519 -0.117 0.000 1.219 422 W CA 0.459 57.733 57.345 -0.119 0.000 1.458 422 W CB 1.106 30.510 29.460 -0.095 0.000 1.006 422 W HN 0.897 nan 8.180 nan 0.000 0.603 429 Q N 1.554 121.046 119.800 -0.514 0.000 2.536 429 Q HA 0.327 4.667 4.340 0.000 0.000 0.212 429 Q C -0.683 175.198 176.000 -0.200 0.000 0.743 429 Q CA 1.150 56.828 55.803 -0.209 0.000 0.929 429 Q CB 1.514 30.276 28.738 0.041 0.000 1.313 429 Q HN 0.549 nan 8.270 nan 0.000 0.524 430 T N -1.561 112.827 114.554 -0.276 0.000 2.792 430 T HA 0.464 4.814 4.350 0.000 0.000 0.303 430 T C -0.253 174.257 174.700 -0.316 0.000 1.310 430 T CA -0.024 61.929 62.100 -0.246 0.000 1.007 430 T CB 1.226 69.965 68.868 -0.216 0.000 1.335 430 T HN 0.181 nan 8.240 nan 0.000 0.504 431 V N -0.489 119.237 119.914 -0.314 0.000 3.661 431 V HA 0.393 4.513 4.120 0.000 0.000 0.271 431 V C 0.908 176.573 176.094 -0.714 0.000 1.315 431 V CA 0.176 62.268 62.300 -0.347 0.000 1.072 431 V CB -0.305 31.421 31.823 -0.161 0.000 0.830 431 V HN 0.796 nan 8.190 nan 0.000 0.443 432 T N 1.696 115.749 114.554 -0.835 0.000 2.919 432 T HA 0.352 4.702 4.350 0.000 0.000 0.302 432 T C 0.929 174.987 174.700 -1.069 0.000 1.031 432 T CA 0.975 62.229 62.100 -1.409 0.000 1.127 432 T CB 0.940 69.321 68.868 -0.812 0.000 0.952 432 T HN 0.677 nan 8.240 nan 0.000 0.540 433 S N 0.063 115.082 115.700 -1.135 0.000 3.382 433 S HA -0.176 4.294 4.470 0.000 0.000 0.293 433 S C 0.741 175.250 174.600 -0.153 0.000 1.262 433 S CA 1.159 59.199 58.200 -0.267 0.000 0.969 433 S CB -2.272 60.836 63.200 -0.154 0.000 1.136 433 S HN 1.111 nan 8.310 nan 0.000 0.635 434 T N -1.151 113.223 114.554 -0.301 0.000 2.824 434 T HA 0.513 4.864 4.350 0.000 0.000 0.277 434 T C -1.468 173.358 174.700 0.210 0.000 0.975 434 T CA -1.707 60.364 62.100 -0.048 0.000 0.966 434 T CB 0.651 69.453 68.868 -0.110 0.000 1.054 434 T HN -0.121 nan 8.240 nan 0.000 0.533 435 P HA 0.022 nan 4.420 nan 0.000 0.216 435 P C -0.096 177.337 177.300 0.222 0.000 1.157 435 P CA 0.787 63.990 63.100 0.171 0.000 0.880 435 P CB 0.027 31.803 31.700 0.128 0.000 0.791 436 C N -0.685 118.795 119.300 0.299 0.000 2.442 436 C HA 0.535 4.995 4.460 0.000 0.000 0.335 436 C C -0.780 174.488 174.990 0.463 0.000 1.134 436 C CA -0.743 58.476 59.018 0.335 0.000 1.344 436 C CB 0.246 28.217 27.740 0.385 0.000 1.956 436 C HN 0.388 nan 8.230 nan 0.000 0.438 437 W N 3.269 124.656 121.300 0.144 0.000 3.118 437 W HA 0.839 5.499 4.660 0.000 0.000 0.328 437 W C -1.529 175.131 176.519 0.236 0.000 1.239 437 W CA -1.426 56.003 57.345 0.140 0.000 1.176 437 W CB 0.637 30.116 29.460 0.032 0.000 1.433 437 W HN 0.708 nan 8.180 nan 0.000 0.562 438 I N -0.720 120.071 120.570 0.367 0.000 3.002 438 I HA 0.737 4.907 4.170 0.000 0.000 0.310 438 I C -1.131 175.152 176.117 0.276 0.000 1.087 438 I CA -0.979 60.461 61.300 0.232 0.000 1.017 438 I CB 2.696 40.821 38.000 0.208 0.000 1.226 438 I HN 0.570 nan 8.210 nan 0.000 0.443 439 E N 5.101 125.403 120.200 0.170 0.000 2.316 439 E HA 0.430 4.780 4.350 0.000 0.000 0.254 439 E C -1.658 174.880 176.600 -0.104 0.000 0.902 439 E CA -0.774 55.681 56.400 0.091 0.000 0.801 439 E CB 1.648 31.441 29.700 0.155 0.000 1.270 439 E HN 0.741 nan 8.360 nan 0.000 0.414 440 L N 2.000 123.156 121.223 -0.112 0.000 2.292 440 L HA 0.609 4.949 4.340 0.000 0.000 0.284 440 L C -0.295 176.411 176.870 -0.273 0.000 1.065 440 L CA -0.853 53.907 54.840 -0.134 0.000 0.806 440 L CB 1.134 43.181 42.059 -0.020 0.000 1.175 440 L HN 0.410 nan 8.230 nan 0.000 0.431 441 H N 4.662 123.739 119.070 0.012 0.000 2.476 441 H HA 0.411 4.967 4.556 0.000 0.000 0.328 441 H C -0.606 174.705 175.328 -0.029 0.000 1.073 441 H CA -0.576 55.471 56.048 -0.001 0.000 1.229 441 H CB 2.315 32.085 29.762 0.013 0.000 1.432 441 H HN 0.589 nan 8.280 nan 0.000 0.477 442 L N 3.919 125.153 121.223 0.017 0.000 2.334 442 L HA 0.088 4.428 4.340 0.000 0.000 0.286 442 L C 1.229 178.101 176.870 0.003 0.000 1.108 442 L CA -0.438 54.378 54.840 -0.041 0.000 0.875 442 L CB 0.154 41.999 42.059 -0.357 0.000 1.246 442 L HN 0.502 nan 8.230 nan 0.000 0.439 443 N N 2.721 121.465 118.700 0.072 0.000 2.223 443 N HA -0.120 4.620 4.740 0.000 0.000 0.185 443 N C 1.798 177.356 175.510 0.080 0.000 1.016 443 N CA 1.221 54.316 53.050 0.075 0.000 0.863 443 N CB 0.033 38.568 38.487 0.080 0.000 0.983 443 N HN 0.768 nan 8.380 nan 0.000 0.429 444 G N 2.139 111.013 108.800 0.123 0.000 2.511 444 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 444 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 444 G C -0.726 174.354 174.900 0.300 0.000 1.218 444 G CA 0.612 45.800 45.100 0.146 0.000 0.788 444 G HN 0.328 nan 8.290 nan 0.000 0.560 445 P HA -0.033 nan 4.420 nan 0.000 0.215 445 P C 2.114 179.567 177.300 0.254 0.000 1.153 445 P CA 0.711 63.967 63.100 0.261 0.000 0.853 445 P CB -0.105 31.322 31.700 -0.456 0.000 0.788 446 L N -0.915 120.377 121.223 0.115 0.000 2.017 446 L HA -0.237 4.103 4.340 0.000 0.000 0.208 446 L C 2.582 179.549 176.870 0.162 0.000 1.073 446 L CA 1.708 56.620 54.840 0.120 0.000 0.745 446 L CB -1.018 41.083 42.059 0.070 0.000 0.894 446 L HN 0.006 nan 8.230 nan 0.000 0.432 447 Q N -1.439 118.452 119.800 0.152 0.000 2.170 447 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 447 Q C 1.992 178.134 176.000 0.237 0.000 0.976 447 Q CA 1.522 57.406 55.803 0.136 0.000 0.858 447 Q CB -0.218 28.556 28.738 0.061 0.000 0.907 447 Q HN 0.534 nan 8.270 nan 0.000 0.433 448 W N 1.085 122.437 121.300 0.086 0.000 2.409 448 W HA -0.061 4.599 4.660 0.000 0.000 0.299 448 W C 1.481 178.097 176.519 0.162 0.000 1.203 448 W CA 0.912 58.346 57.345 0.149 0.000 1.298 448 W CB -0.483 29.170 29.460 0.321 0.000 1.127 448 W HN 0.054 nan 8.180 nan 0.000 0.528 449 L N 0.388 121.759 121.223 0.246 0.000 2.083 449 L HA -0.230 4.110 4.340 0.000 0.000 0.209 449 L C 2.282 179.180 176.870 0.047 0.000 1.083 449 L CA 2.057 56.932 54.840 0.059 0.000 0.752 449 L CB -1.070 41.060 42.059 0.118 0.000 0.899 449 L HN -0.018 nan 8.230 nan 0.000 0.433 450 D N 0.334 120.801 120.400 0.111 0.000 2.092 450 D HA -0.237 4.403 4.640 0.000 0.000 0.193 450 D C 2.105 178.457 176.300 0.088 0.000 0.994 450 D CA 1.657 55.715 54.000 0.098 0.000 0.828 450 D CB 0.081 40.945 40.800 0.107 0.000 0.963 450 D HN 0.105 nan 8.370 nan 0.000 0.450 451 K N -0.173 120.303 120.400 0.127 0.000 2.063 451 K HA -0.138 4.182 4.320 0.000 0.000 0.208 451 K C 2.356 179.012 176.600 0.092 0.000 1.048 451 K CA 1.565 57.929 56.287 0.129 0.000 0.928 451 K CB -0.377 32.241 32.500 0.196 0.000 0.713 451 K HN 0.331 nan 8.250 nan 0.000 0.442 452 V N -0.389 119.552 119.914 0.045 0.000 2.427 452 V HA -0.171 3.949 4.120 0.000 0.000 0.248 452 V C 1.886 177.952 176.094 -0.046 0.000 1.051 452 V CA 1.438 63.722 62.300 -0.027 0.000 1.048 452 V CB -0.611 31.118 31.823 -0.157 0.000 0.666 452 V HN 0.202 nan 8.190 nan 0.000 0.456 453 L N 0.480 121.651 121.223 -0.087 0.000 2.201 453 L HA -0.079 4.261 4.340 0.000 0.000 0.212 453 L C 2.748 179.678 176.870 0.099 0.000 1.105 453 L CA 1.856 56.603 54.840 -0.155 0.000 0.775 453 L CB -0.916 40.962 42.059 -0.302 0.000 0.913 453 L HN 0.356 nan 8.230 nan 0.000 0.440 454 T N -1.114 113.495 114.554 0.092 0.000 2.962 454 T HA -0.156 4.194 4.350 0.000 0.000 0.270 454 T C 1.292 176.056 174.700 0.107 0.000 1.088 454 T CA 1.038 63.206 62.100 0.114 0.000 1.127 454 T CB -0.094 68.827 68.868 0.088 0.000 0.883 454 T HN 0.377 nan 8.240 nan 0.000 0.493 455 Q N -0.013 119.842 119.800 0.091 0.000 2.241 455 Q HA 0.445 4.785 4.340 0.000 0.000 0.296 455 Q C -0.351 175.703 176.000 0.090 0.000 0.889 455 Q CA -0.137 55.715 55.803 0.081 0.000 1.089 455 Q CB 0.374 29.152 28.738 0.067 0.000 1.195 455 Q HN 0.444 nan 8.270 nan 0.000 0.451 456 M N 0.000 119.688 119.600 0.147 0.000 2.572 456 M HA 0.000 4.480 4.480 0.000 0.000 0.227 456 M CA 0.000 55.421 55.300 0.201 0.000 0.988 456 M CB 0.000 32.739 32.600 0.233 0.000 1.302 456 M HN 0.000 nan 8.290 nan 0.000 0.411