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 1yi6_1_A DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIXIV TEYMSKGSLL DFLKGETGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLIEDNEXT ARQGAKFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKEPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.395 176.300 0.159 0.000 2.045 258 D CA 0.000 54.094 54.000 0.157 0.000 0.868 258 D CB 0.000 40.886 40.800 0.143 0.000 0.688 259 A N 1.863 124.765 122.820 0.136 0.000 2.225 259 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 259 A C 1.266 178.799 177.584 -0.085 0.000 1.164 259 A CA 0.621 52.651 52.037 -0.013 0.000 0.710 259 A CB -0.442 18.488 19.000 -0.117 0.000 0.780 259 A HN 0.602 nan 8.150 nan 0.000 0.473 260 W N -0.331 120.989 121.300 0.032 0.000 3.077 260 W HA 0.312 4.972 4.660 -0.000 0.000 0.266 260 W C 0.743 177.277 176.519 0.025 0.000 1.300 260 W CA -0.088 57.275 57.345 0.030 0.000 1.586 260 W CB 0.158 29.623 29.460 0.009 0.000 1.103 260 W HN 0.219 nan 8.180 nan 0.000 0.652 261 E N 2.128 122.458 120.200 0.217 0.000 2.414 261 E HA 0.214 4.564 4.350 -0.001 0.000 0.263 261 E C -0.108 176.566 176.600 0.123 0.000 1.000 261 E CA 0.224 56.709 56.400 0.141 0.000 0.914 261 E CB 0.142 29.907 29.700 0.107 0.000 0.948 261 E HN 0.250 nan 8.360 nan 0.000 0.444 262 I N 0.899 121.534 120.570 0.109 0.000 2.969 262 I HA 0.661 4.830 4.170 -0.001 0.000 0.307 262 I C -2.438 173.742 176.117 0.105 0.000 1.149 262 I CA -2.716 58.668 61.300 0.140 0.000 1.008 262 I CB 2.315 40.433 38.000 0.197 0.000 1.232 262 I HN 0.343 nan 8.210 nan 0.000 0.435 263 P HA 0.273 nan 4.420 nan 0.000 0.275 263 P C -0.177 177.168 177.300 0.075 0.000 1.228 263 P CA -0.301 62.846 63.100 0.080 0.000 0.786 263 P CB 1.236 32.980 31.700 0.074 0.000 0.927 264 R N 1.949 122.475 120.500 0.043 0.000 2.105 264 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 264 R C 1.972 178.290 176.300 0.030 0.000 1.135 264 R CA 2.033 58.148 56.100 0.024 0.000 0.967 264 R CB -0.473 29.829 30.300 0.003 0.000 0.861 264 R HN 0.647 nan 8.270 nan 0.000 0.442 265 E N 1.099 121.319 120.200 0.034 0.000 2.401 265 E HA -0.129 4.221 4.350 -0.001 0.000 0.199 265 E C 1.493 178.128 176.600 0.059 0.000 1.023 265 E CA 1.385 57.804 56.400 0.032 0.000 0.859 265 E CB -0.068 29.646 29.700 0.023 0.000 0.780 265 E HN 0.276 nan 8.360 nan 0.000 0.523 266 S N 0.189 115.953 115.700 0.107 0.000 2.527 266 S HA 0.081 4.550 4.470 -0.001 0.000 0.222 266 S C 0.659 175.402 174.600 0.239 0.000 0.985 266 S CA -0.227 58.080 58.200 0.178 0.000 0.921 266 S CB -0.225 63.146 63.200 0.285 0.000 0.772 266 S HN 0.169 nan 8.310 nan 0.000 0.529 267 L N 1.350 122.663 121.223 0.149 0.000 2.331 267 L HA 0.606 4.945 4.340 -0.001 0.000 0.275 267 L C 0.183 177.073 176.870 0.034 0.000 1.022 267 L CA -0.777 54.128 54.840 0.108 0.000 0.812 267 L CB 1.637 43.717 42.059 0.035 0.000 1.257 267 L HN 0.093 nan 8.230 nan 0.000 0.435 268 R N 2.689 123.205 120.500 0.026 0.000 2.468 268 R HA 0.424 4.764 4.340 -0.001 0.000 0.302 268 R C -1.669 174.605 176.300 -0.043 0.000 1.041 268 R CA -0.822 55.267 56.100 -0.018 0.000 0.899 268 R CB 0.996 31.301 30.300 0.009 0.000 1.167 268 R HN 0.409 nan 8.270 nan 0.000 0.483 269 L N 4.454 125.585 121.223 -0.154 0.000 2.369 269 L HA 0.173 4.512 4.340 -0.001 0.000 0.279 269 L C 1.019 177.869 176.870 -0.033 0.000 1.108 269 L CA 0.754 55.460 54.840 -0.224 0.000 0.852 269 L CB 1.087 42.648 42.059 -0.830 0.000 1.169 269 L HN 0.727 nan 8.230 nan 0.000 0.452 270 E N 1.988 122.303 120.200 0.191 0.000 2.121 270 E HA 0.177 4.527 4.350 -0.001 0.000 0.194 270 E C -0.423 176.402 176.600 0.375 0.000 0.940 270 E CA 0.279 56.813 56.400 0.225 0.000 0.884 270 E CB 0.401 30.167 29.700 0.110 0.000 0.874 270 E HN 0.298 nan 8.360 nan 0.000 0.471 271 V N 2.393 122.504 119.914 0.328 0.000 2.448 271 V HA 0.208 4.328 4.120 -0.001 0.000 0.295 271 V C -0.188 175.860 176.094 -0.076 0.000 1.025 271 V CA -0.973 61.409 62.300 0.137 0.000 0.859 271 V CB 1.733 33.589 31.823 0.054 0.000 0.988 271 V HN 0.069 nan 8.190 nan 0.000 0.431 272 K N 4.063 124.106 120.400 -0.594 0.000 2.316 272 K HA 0.366 4.685 4.320 -0.001 0.000 0.289 272 K C 0.545 176.865 176.600 -0.467 0.000 1.070 272 K CA 0.009 55.638 56.287 -1.097 0.000 0.928 272 K CB 0.973 32.659 32.500 -1.358 0.000 1.039 272 K HN 0.639 nan 8.250 nan 0.000 0.480 273 L N 1.759 122.791 121.223 -0.317 0.000 2.249 273 L HA 0.171 4.511 4.340 -0.001 0.000 0.207 273 L C 1.233 178.035 176.870 -0.114 0.000 1.090 273 L CA 0.287 55.054 54.840 -0.122 0.000 0.802 273 L CB 0.150 42.210 42.059 0.002 0.000 0.947 273 L HN 0.685 nan 8.230 nan 0.000 0.453 274 G N -0.131 108.577 108.800 -0.154 0.000 2.667 274 G HA2 0.528 4.487 3.960 -0.001 0.000 0.294 274 G HA3 0.528 4.487 3.960 -0.001 0.000 0.294 274 G C -1.918 172.930 174.900 -0.086 0.000 1.467 274 G CA -0.416 44.630 45.100 -0.091 0.000 0.852 274 G HN 0.053 nan 8.290 nan 0.000 0.521 275 Q N -0.152 119.620 119.800 -0.047 0.000 2.377 275 Q HA 0.808 5.147 4.340 -0.001 0.000 0.279 275 Q C -0.393 175.616 176.000 0.015 0.000 1.049 275 Q CA -0.780 55.016 55.803 -0.012 0.000 0.825 275 Q CB 2.297 31.014 28.738 -0.035 0.000 1.401 275 Q HN 1.336 nan 8.270 nan 0.000 0.404 276 G N -0.232 108.594 108.800 0.042 0.000 2.947 276 G HA2 0.384 4.343 3.960 -0.001 0.000 0.293 276 G HA3 0.384 4.343 3.960 -0.001 0.000 0.293 276 G C 0.309 175.212 174.900 0.005 0.000 1.243 276 G CA -0.198 44.928 45.100 0.043 0.000 0.802 276 G HN 1.118 nan 8.290 nan 0.000 0.560 277 C N -1.812 117.452 119.300 -0.060 0.000 2.514 277 C HA 0.401 4.861 4.460 -0.001 0.000 0.271 277 C C 1.928 176.725 174.990 -0.322 0.000 1.399 277 C CA 0.198 59.080 59.018 -0.227 0.000 1.765 277 C CB -1.553 25.968 27.740 -0.365 0.000 1.893 277 C HN 0.320 nan 8.230 nan 0.000 0.531 278 F N 1.986 121.941 119.950 0.009 0.000 2.714 278 F HA 0.490 5.016 4.527 -0.001 0.000 0.294 278 F C 1.654 177.451 175.800 -0.004 0.000 1.120 278 F CA 1.029 59.035 58.000 0.010 0.000 1.398 278 F CB -0.007 39.020 39.000 0.045 0.000 1.120 278 F HN 0.583 nan 8.300 nan 0.000 0.589 279 G N -0.468 108.430 108.800 0.164 0.000 2.351 279 G HA2 0.269 4.229 3.960 -0.001 0.000 0.279 279 G HA3 0.269 4.229 3.960 -0.001 0.000 0.279 279 G C -1.466 173.514 174.900 0.135 0.000 1.297 279 G CA -0.949 44.219 45.100 0.113 0.000 0.886 279 G HN -0.006 nan 8.290 nan 0.000 0.493 280 E N -1.747 118.556 120.200 0.172 0.000 2.410 280 E HA 0.672 5.022 4.350 -0.001 0.000 0.269 280 E C -1.356 175.377 176.600 0.221 0.000 0.937 280 E CA -0.980 55.523 56.400 0.171 0.000 0.793 280 E CB 3.029 32.867 29.700 0.231 0.000 1.314 280 E HN 0.375 nan 8.360 nan 0.000 0.447 281 V N 1.201 121.188 119.914 0.122 0.000 2.531 281 V HA 0.408 4.528 4.120 -0.001 0.000 0.301 281 V C -1.410 174.737 176.094 0.088 0.000 1.034 281 V CA -0.763 61.630 62.300 0.154 0.000 0.865 281 V CB 0.842 32.717 31.823 0.085 0.000 0.995 281 V HN 0.589 nan 8.190 nan 0.000 0.424 282 W N 3.951 125.288 121.300 0.063 0.000 2.882 282 W HA 0.729 5.389 4.660 -0.001 0.000 0.345 282 W C -0.131 176.415 176.519 0.044 0.000 1.125 282 W CA -0.752 56.622 57.345 0.049 0.000 1.167 282 W CB 1.867 31.346 29.460 0.032 0.000 1.431 282 W HN 0.315 nan 8.180 nan 0.000 0.543 283 M N 2.601 122.367 119.600 0.278 0.000 2.238 283 M HA 0.700 5.179 4.480 -0.001 0.000 0.350 283 M C -0.360 175.991 176.300 0.085 0.000 1.138 283 M CA 0.142 55.474 55.300 0.054 0.000 1.040 283 M CB 0.622 33.157 32.600 -0.107 0.000 1.639 283 M HN 0.656 nan 8.290 nan 0.000 0.451 284 G N 2.843 111.648 108.800 0.009 0.000 2.782 284 G HA2 0.677 4.637 3.960 -0.001 0.000 0.304 284 G HA3 0.677 4.637 3.960 -0.001 0.000 0.304 284 G C -1.732 173.188 174.900 0.034 0.000 1.315 284 G CA -0.389 44.735 45.100 0.039 0.000 0.791 284 G HN 0.587 nan 8.290 nan 0.000 0.519 285 T N 0.152 114.750 114.554 0.073 0.000 2.861 285 T HA 0.459 4.809 4.350 -0.001 0.000 0.287 285 T C -1.791 173.036 174.700 0.210 0.000 1.003 285 T CA -0.173 61.996 62.100 0.114 0.000 0.977 285 T CB 1.894 70.801 68.868 0.065 0.000 0.996 285 T HN 0.491 nan 8.240 nan 0.000 0.448 286 W N 3.221 124.532 121.300 0.018 0.000 2.429 286 W HA 0.427 5.087 4.660 -0.000 0.000 0.314 286 W C 0.356 176.870 176.519 -0.007 0.000 1.062 286 W CA -1.485 55.870 57.345 0.017 0.000 1.211 286 W CB -0.488 28.997 29.460 0.041 0.000 1.305 286 W HN 0.965 nan 8.180 nan 0.000 0.476 287 N N 3.416 122.095 118.700 -0.034 0.000 2.708 287 N HA -0.231 4.509 4.740 -0.001 0.000 0.251 287 N C 1.056 176.497 175.510 -0.115 0.000 1.123 287 N CA 1.082 54.007 53.050 -0.208 0.000 0.739 287 N CB -1.121 37.045 38.487 -0.534 0.000 1.113 287 N HN 1.084 nan 8.380 nan 0.000 0.561 288 G N -1.190 107.592 108.800 -0.028 0.000 2.166 288 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.260 288 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.260 288 G C 0.776 175.655 174.900 -0.035 0.000 0.986 288 G CA 1.921 47.009 45.100 -0.020 0.000 0.683 288 G HN 0.842 nan 8.290 nan 0.000 0.527 289 T N -4.922 109.598 114.554 -0.057 0.000 3.010 289 T HA 0.380 4.730 4.350 -0.001 0.000 0.253 289 T C 0.696 175.380 174.700 -0.026 0.000 0.939 289 T CA 1.175 63.240 62.100 -0.059 0.000 0.910 289 T CB 0.852 69.653 68.868 -0.111 0.000 1.226 289 T HN 0.453 nan 8.240 nan 0.000 0.508 290 T N 2.501 117.055 114.554 0.000 0.000 2.779 290 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 290 T C -0.585 174.217 174.700 0.169 0.000 0.987 290 T CA -0.630 61.521 62.100 0.084 0.000 0.966 290 T CB 2.226 71.151 68.868 0.094 0.000 0.933 290 T HN 0.201 nan 8.240 nan 0.000 0.442 291 R N 2.494 123.085 120.500 0.151 0.000 2.347 291 R HA 0.532 4.872 4.340 -0.001 0.000 0.304 291 R C -0.214 176.218 176.300 0.219 0.000 1.072 291 R CA -0.281 55.882 56.100 0.106 0.000 0.980 291 R CB 0.219 30.547 30.300 0.048 0.000 0.986 291 R HN 0.598 nan 8.270 nan 0.000 0.448 292 V N 0.179 120.191 119.914 0.163 0.000 3.160 292 V HA 0.888 5.007 4.120 -0.001 0.000 0.310 292 V C -1.020 175.166 176.094 0.154 0.000 1.181 292 V CA -1.143 61.309 62.300 0.252 0.000 1.047 292 V CB 1.892 33.901 31.823 0.311 0.000 1.068 292 V HN 0.806 nan 8.190 nan 0.000 0.441 293 A N 1.875 124.801 122.820 0.176 0.000 2.317 293 A HA 0.912 5.232 4.320 -0.001 0.000 0.327 293 A C -0.629 177.024 177.584 0.115 0.000 1.178 293 A CA -0.652 51.494 52.037 0.181 0.000 0.817 293 A CB 0.528 19.635 19.000 0.178 0.000 1.189 293 A HN 0.922 nan 8.150 nan 0.000 0.489 294 I N 2.136 122.799 120.570 0.156 0.000 2.410 294 I HA 0.317 4.487 4.170 -0.001 0.000 0.286 294 I C -0.020 176.218 176.117 0.203 0.000 1.009 294 I CA -0.355 61.029 61.300 0.140 0.000 1.111 294 I CB 1.858 39.925 38.000 0.112 0.000 1.262 294 I HN 0.667 nan 8.210 nan 0.000 0.443 295 K N 5.244 125.753 120.400 0.182 0.000 2.211 295 K HA 0.534 4.853 4.320 -0.001 0.000 0.275 295 K C -0.260 176.553 176.600 0.356 0.000 1.024 295 K CA -0.336 56.106 56.287 0.259 0.000 0.887 295 K CB 1.246 33.867 32.500 0.202 0.000 1.084 295 K HN 0.715 nan 8.250 nan 0.000 0.463 296 T N 1.571 116.306 114.554 0.301 0.000 2.918 296 T HA 0.375 4.724 4.350 -0.001 0.000 0.286 296 T C -0.544 174.090 174.700 -0.110 0.000 1.026 296 T CA -1.069 61.107 62.100 0.127 0.000 1.031 296 T CB 1.106 70.039 68.868 0.108 0.000 1.046 296 T HN 0.461 nan 8.240 nan 0.000 0.479 297 L N 2.416 123.334 121.223 -0.509 0.000 2.287 297 L HA 0.524 4.864 4.340 -0.001 0.000 0.287 297 L C -0.019 176.669 176.870 -0.303 0.000 1.022 297 L CA -0.753 53.640 54.840 -0.745 0.000 0.814 297 L CB 1.417 42.608 42.059 -1.447 0.000 1.217 297 L HN 0.930 nan 8.230 nan 0.000 0.420 298 K N 7.324 127.632 120.400 -0.154 0.000 2.316 298 K HA 0.334 4.654 4.320 -0.001 0.000 0.289 298 K C -2.297 174.250 176.600 -0.088 0.000 1.070 298 K CA -1.467 54.770 56.287 -0.084 0.000 0.928 298 K CB 0.796 33.269 32.500 -0.046 0.000 1.039 298 K HN 0.367 nan 8.250 nan 0.000 0.480 299 P HA -0.086 nan 4.420 nan 0.000 0.260 299 P C 0.364 177.638 177.300 -0.044 0.000 1.172 299 P CA 1.166 64.228 63.100 -0.063 0.000 0.760 299 P CB 0.582 32.252 31.700 -0.049 0.000 0.773 300 G N 2.452 111.234 108.800 -0.030 0.000 2.225 300 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 300 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 300 G C 1.098 175.993 174.900 -0.008 0.000 0.988 300 G CA 0.633 45.723 45.100 -0.017 0.000 0.625 300 G HN 0.592 nan 8.290 nan 0.000 0.527 301 T N -1.754 112.797 114.554 -0.004 0.000 3.023 301 T HA 0.461 4.811 4.350 -0.001 0.000 0.266 301 T C 1.017 175.815 174.700 0.164 0.000 1.093 301 T CA 1.734 63.844 62.100 0.016 0.000 1.129 301 T CB -0.111 68.735 68.868 -0.038 0.000 0.899 301 T HN 1.733 nan 8.240 nan 0.000 0.491 302 M N -0.067 119.617 119.600 0.141 0.000 2.694 302 M HA 0.523 5.002 4.480 -0.001 0.000 0.276 302 M C -1.087 175.264 176.300 0.087 0.000 1.167 302 M CA -1.034 54.354 55.300 0.147 0.000 0.849 302 M CB 1.627 34.352 32.600 0.208 0.000 1.705 302 M HN -0.019 nan 8.290 nan 0.000 0.504 303 S N 0.862 116.607 115.700 0.075 0.000 2.562 303 S HA 0.355 4.824 4.470 -0.001 0.000 0.281 303 S C -1.803 172.850 174.600 0.089 0.000 1.333 303 S CA -0.561 57.675 58.200 0.060 0.000 1.052 303 S CB 0.172 63.400 63.200 0.047 0.000 0.884 303 S HN 0.720 nan 8.310 nan 0.000 0.506 304 P HA -0.169 nan 4.420 nan 0.000 0.219 304 P C 1.205 178.589 177.300 0.140 0.000 1.146 304 P CA 1.289 64.458 63.100 0.115 0.000 0.808 304 P CB 0.131 31.870 31.700 0.064 0.000 0.779 305 E N 0.314 120.563 120.200 0.083 0.000 2.072 305 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 305 E C 2.123 178.752 176.600 0.048 0.000 0.985 305 E CA 1.173 57.605 56.400 0.054 0.000 0.801 305 E CB -0.466 29.253 29.700 0.033 0.000 0.750 305 E HN 0.100 nan 8.360 nan 0.000 0.452 306 A N 0.313 123.170 122.820 0.062 0.000 1.930 306 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 306 A C 1.953 179.571 177.584 0.057 0.000 1.175 306 A CA 1.051 53.112 52.037 0.040 0.000 0.627 306 A CB -0.738 18.286 19.000 0.040 0.000 0.815 306 A HN 0.502 nan 8.150 nan 0.000 0.443 307 F N 0.396 120.326 119.950 -0.032 0.000 2.186 307 F HA -0.000 4.527 4.527 -0.001 0.000 0.299 307 F C 1.597 177.373 175.800 -0.040 0.000 1.090 307 F CA 1.326 59.305 58.000 -0.034 0.000 1.307 307 F CB -0.147 38.848 39.000 -0.007 0.000 1.019 307 F HN 0.103 nan 8.300 nan 0.000 0.489 308 L N 0.190 121.391 121.223 -0.038 0.000 2.610 308 L HA -0.075 4.265 4.340 -0.001 0.000 0.232 308 L C 2.147 178.920 176.870 -0.161 0.000 1.149 308 L CA 0.286 55.043 54.840 -0.137 0.000 0.872 308 L CB -0.643 41.411 42.059 -0.009 0.000 0.992 308 L HN 0.236 nan 8.230 nan 0.000 0.447 309 Q N 0.643 120.362 119.800 -0.135 0.000 2.096 309 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 309 Q C 1.990 177.909 176.000 -0.136 0.000 0.982 309 Q CA 2.110 57.846 55.803 -0.113 0.000 0.850 309 Q CB -0.190 28.496 28.738 -0.086 0.000 0.901 309 Q HN 0.697 nan 8.270 nan 0.000 0.422 310 E N 0.617 120.712 120.200 -0.174 0.000 2.153 310 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 310 E C 1.896 178.391 176.600 -0.174 0.000 0.988 310 E CA 1.030 57.353 56.400 -0.127 0.000 0.811 310 E CB -0.192 29.426 29.700 -0.136 0.000 0.746 310 E HN 0.288 nan 8.360 nan 0.000 0.466 311 A N 1.270 123.944 122.820 -0.243 0.000 1.929 311 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 311 A C 2.244 179.621 177.584 -0.344 0.000 1.176 311 A CA 1.148 53.004 52.037 -0.302 0.000 0.628 311 A CB -0.232 18.598 19.000 -0.283 0.000 0.816 311 A HN 0.129 nan 8.150 nan 0.000 0.444 312 Q N -0.084 119.567 119.800 -0.248 0.000 2.084 312 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 312 Q C 2.312 178.185 176.000 -0.212 0.000 0.978 312 Q CA 1.659 57.335 55.803 -0.213 0.000 0.844 312 Q CB -0.906 27.760 28.738 -0.120 0.000 0.898 312 Q HN 0.482 nan 8.270 nan 0.000 0.426 313 V N 0.973 120.772 119.914 -0.192 0.000 2.358 313 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 313 V C 2.301 178.157 176.094 -0.397 0.000 1.047 313 V CA 1.519 63.689 62.300 -0.216 0.000 1.035 313 V CB -0.543 31.197 31.823 -0.140 0.000 0.658 313 V HN 0.341 nan 8.190 nan 0.000 0.452 314 M N -0.712 118.616 119.600 -0.453 0.000 2.460 314 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 314 M C 2.052 178.090 176.300 -0.437 0.000 1.071 314 M CA 1.434 56.425 55.300 -0.515 0.000 1.096 314 M CB -0.381 31.956 32.600 -0.440 0.000 1.408 314 M HN 0.286 nan 8.290 nan 0.000 0.463 315 K N 0.239 120.360 120.400 -0.466 0.000 2.288 315 K HA -0.090 4.230 4.320 -0.001 0.000 0.201 315 K C 1.612 178.153 176.600 -0.098 0.000 1.048 315 K CA 0.922 56.977 56.287 -0.386 0.000 0.956 315 K CB 0.168 32.412 32.500 -0.427 0.000 0.746 315 K HN 0.324 nan 8.250 nan 0.000 0.461 316 K N -0.280 120.026 120.400 -0.156 0.000 2.287 316 K HA 0.101 4.421 4.320 -0.001 0.000 0.199 316 K C -0.145 176.372 176.600 -0.138 0.000 1.061 316 K CA 0.049 56.275 56.287 -0.101 0.000 0.976 316 K CB 0.428 32.872 32.500 -0.094 0.000 0.898 316 K HN -0.130 nan 8.250 nan 0.000 0.492 317 L N 2.339 123.401 121.223 -0.268 0.000 2.259 317 L HA 0.274 4.614 4.340 -0.001 0.000 0.288 317 L C -0.824 175.970 176.870 -0.126 0.000 1.051 317 L CA 0.302 55.035 54.840 -0.178 0.000 0.824 317 L CB 0.816 42.610 42.059 -0.442 0.000 1.206 317 L HN -0.009 nan 8.230 nan 0.000 0.429 318 R N 2.740 123.236 120.500 -0.007 0.000 2.532 318 R HA 0.611 4.951 4.340 -0.001 0.000 0.297 318 R C -1.096 174.971 176.300 -0.388 0.000 0.984 318 R CA -0.741 55.277 56.100 -0.137 0.000 0.884 318 R CB 1.942 32.229 30.300 -0.023 0.000 1.182 318 R HN 0.571 nan 8.270 nan 0.000 0.442 319 H N 1.051 119.836 119.070 -0.475 0.000 3.024 319 H HA 0.011 4.567 4.556 -0.000 0.000 0.324 319 H C -0.180 175.000 175.328 -0.246 0.000 1.347 319 H CA -0.363 55.360 56.048 -0.541 0.000 1.182 319 H CB 2.145 31.328 29.762 -0.965 0.000 1.889 319 H HN 0.792 nan 8.280 nan 0.000 0.528 320 E N 1.369 121.186 120.200 -0.638 0.000 2.160 320 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 320 E C 0.201 176.745 176.600 -0.094 0.000 0.991 320 E CA 1.015 57.215 56.400 -0.334 0.000 0.810 320 E CB 0.252 29.708 29.700 -0.407 0.000 0.742 320 E HN 0.240 nan 8.360 nan 0.000 0.466 321 K N 0.421 120.893 120.400 0.120 0.000 2.437 321 K HA 0.272 4.591 4.320 -0.001 0.000 0.205 321 K C -0.218 176.472 176.600 0.150 0.000 1.026 321 K CA 0.045 56.429 56.287 0.162 0.000 1.153 321 K CB 0.537 33.157 32.500 0.199 0.000 0.863 321 K HN 0.197 nan 8.250 nan 0.000 0.502 322 L N 0.898 122.204 121.223 0.139 0.000 2.365 322 L HA 0.381 4.721 4.340 -0.001 0.000 0.273 322 L C 0.068 177.021 176.870 0.138 0.000 1.000 322 L CA -1.254 53.706 54.840 0.201 0.000 0.819 322 L CB 2.198 44.369 42.059 0.186 0.000 1.284 322 L HN -0.319 nan 8.230 nan 0.000 0.418 323 V N 2.516 122.548 119.914 0.196 0.000 2.617 323 V HA -0.075 4.045 4.120 -0.001 0.000 0.304 323 V C 0.478 176.592 176.094 0.034 0.000 1.040 323 V CA 0.252 62.606 62.300 0.091 0.000 1.149 323 V CB 0.911 32.785 31.823 0.085 0.000 0.914 323 V HN 0.796 nan 8.190 nan 0.000 0.487 324 Q N 3.325 123.090 119.800 -0.058 0.000 2.261 324 Q HA 0.441 4.781 4.340 -0.001 0.000 0.252 324 Q C -0.760 175.128 176.000 -0.186 0.000 0.915 324 Q CA -0.873 54.883 55.803 -0.078 0.000 0.915 324 Q CB 1.506 30.256 28.738 0.021 0.000 1.204 324 Q HN 0.662 nan 8.270 nan 0.000 0.421 325 L N 4.318 125.484 121.223 -0.095 0.000 2.326 325 L HA 0.152 4.492 4.340 -0.001 0.000 0.278 325 L C -0.750 176.261 176.870 0.235 0.000 1.092 325 L CA 0.303 55.081 54.840 -0.103 0.000 0.810 325 L CB 0.595 42.477 42.059 -0.295 0.000 1.153 325 L HN 0.740 nan 8.230 nan 0.000 0.439 326 Y N 3.841 124.185 120.300 0.074 0.000 2.472 326 Y HA 0.673 5.223 4.550 -0.001 0.000 0.288 326 Y C 0.903 176.817 175.900 0.022 0.000 1.154 326 Y CA 0.072 58.206 58.100 0.056 0.000 1.238 326 Y CB -0.351 37.995 38.460 -0.189 0.000 1.287 326 Y HN 0.697 nan 8.280 nan 0.000 0.524 327 A N -0.994 121.849 122.820 0.039 0.000 2.557 327 A HA 0.736 5.056 4.320 -0.001 0.000 0.292 327 A C -1.872 175.705 177.584 -0.011 0.000 1.139 327 A CA -0.492 51.553 52.037 0.015 0.000 0.665 327 A CB 1.147 19.959 19.000 -0.313 0.000 1.285 327 A HN -0.181 nan 8.150 nan 0.000 0.433 328 V N -0.325 119.611 119.914 0.036 0.000 2.932 328 V HA 0.550 4.669 4.120 -0.001 0.000 0.307 328 V C -1.109 175.010 176.094 0.041 0.000 1.147 328 V CA -0.509 61.807 62.300 0.027 0.000 0.951 328 V CB 2.096 33.939 31.823 0.034 0.000 1.031 328 V HN 0.838 nan 8.190 nan 0.000 0.426 329 V N 3.011 122.950 119.914 0.041 0.000 2.304 329 V HA 0.243 4.362 4.120 -0.001 0.000 0.278 329 V C 0.924 177.052 176.094 0.057 0.000 1.018 329 V CA 0.057 62.382 62.300 0.041 0.000 0.814 329 V CB 1.276 33.112 31.823 0.022 0.000 1.021 329 V HN 0.976 nan 8.190 nan 0.000 0.440 330 S N 2.712 118.446 115.700 0.057 0.000 2.515 330 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 330 S C 0.756 175.382 174.600 0.044 0.000 0.987 330 S CA 0.444 58.679 58.200 0.059 0.000 0.936 330 S CB 0.022 63.257 63.200 0.057 0.000 0.766 330 S HN 0.842 nan 8.310 nan 0.000 0.528 331 E N 1.804 122.023 120.200 0.031 0.000 2.249 331 E HA 0.121 4.471 4.350 -0.001 0.000 0.280 331 E C -0.644 175.957 176.600 0.003 0.000 1.016 331 E CA -0.463 55.947 56.400 0.017 0.000 0.830 331 E CB 0.669 30.377 29.700 0.013 0.000 1.081 331 E HN 0.260 nan 8.360 nan 0.000 0.395 332 E N 4.134 124.329 120.200 -0.009 0.000 2.414 332 E HA 0.064 4.414 4.350 -0.001 0.000 0.263 332 E C -2.048 174.533 176.600 -0.031 0.000 1.000 332 E CA -1.335 55.047 56.400 -0.031 0.000 0.914 332 E CB 0.199 29.878 29.700 -0.035 0.000 0.948 332 E HN 0.377 nan 8.360 nan 0.000 0.444 333 P HA 0.053 nan 4.420 nan 0.000 0.271 333 P C -0.105 177.155 177.300 -0.066 0.000 1.233 333 P CA -0.137 62.920 63.100 -0.071 0.000 0.764 333 P CB 0.344 32.003 31.700 -0.068 0.000 0.825 337 V N 4.959 124.832 119.914 -0.068 0.000 2.370 337 V HA 0.680 4.800 4.120 -0.001 0.000 0.283 337 V C 0.378 176.393 176.094 -0.131 0.000 1.023 337 V CA -0.220 62.023 62.300 -0.094 0.000 0.857 337 V CB 1.545 33.243 31.823 -0.207 0.000 0.985 337 V HN 0.861 nan 8.190 nan 0.000 0.443 338 T N 0.733 115.185 114.554 -0.169 0.000 2.831 338 T HA 0.607 4.957 4.350 -0.001 0.000 0.287 338 T C -0.379 173.990 174.700 -0.552 0.000 1.070 338 T CA -0.951 60.918 62.100 -0.384 0.000 1.010 338 T CB 1.774 70.517 68.868 -0.210 0.000 1.264 338 T HN 0.789 nan 8.240 nan 0.000 0.532 339 E N 0.466 120.210 120.200 -0.761 0.000 2.384 339 E HA 0.119 4.468 4.350 -0.001 0.000 0.266 339 E C -1.130 175.460 176.600 -0.017 0.000 1.012 339 E CA -0.805 55.347 56.400 -0.413 0.000 0.901 339 E CB 0.263 29.819 29.700 -0.241 0.000 0.967 339 E HN 0.592 nan 8.360 nan 0.000 0.435 340 Y N 4.412 124.721 120.300 0.015 0.000 2.465 340 Y HA 0.124 4.674 4.550 -0.001 0.000 0.331 340 Y C -0.566 175.342 175.900 0.014 0.000 1.102 340 Y CA -0.612 57.509 58.100 0.034 0.000 1.358 340 Y CB 0.715 39.227 38.460 0.086 0.000 1.213 340 Y HN 0.507 nan 8.280 nan 0.000 0.525 341 M N 6.598 125.917 119.600 -0.468 0.000 2.027 341 M HA 0.136 4.615 4.480 -0.001 0.000 0.329 341 M C 1.208 177.069 176.300 -0.731 0.000 0.971 341 M CA -0.330 54.691 55.300 -0.465 0.000 0.933 341 M CB 0.785 33.241 32.600 -0.239 0.000 1.392 341 M HN 0.851 nan 8.290 nan 0.000 0.394 342 S N 2.471 117.664 115.700 -0.846 0.000 2.392 342 S HA -0.166 4.304 4.470 -0.001 0.000 0.232 342 S C 1.299 175.724 174.600 -0.292 0.000 1.041 342 S CA 1.209 59.034 58.200 -0.625 0.000 1.026 342 S CB -0.115 62.910 63.200 -0.292 0.000 0.845 342 S HN 0.552 nan 8.310 nan 0.000 0.465 343 K N 1.925 122.156 120.400 -0.282 0.000 2.444 343 K HA 0.335 4.655 4.320 -0.001 0.000 0.193 343 K C 1.540 178.060 176.600 -0.134 0.000 1.024 343 K CA 0.618 56.774 56.287 -0.219 0.000 1.077 343 K CB -0.797 31.409 32.500 -0.489 0.000 0.833 343 K HN 0.614 nan 8.250 nan 0.000 0.517 344 G N 1.484 110.196 108.800 -0.147 0.000 2.553 344 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.242 344 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.242 344 G C -0.183 174.679 174.900 -0.063 0.000 1.277 344 G CA -0.008 45.048 45.100 -0.073 0.000 0.910 344 G HN 0.378 nan 8.290 nan 0.000 0.576 345 S N -0.287 115.404 115.700 -0.014 0.000 2.576 345 S HA 0.474 4.944 4.470 -0.001 0.000 0.276 345 S C 1.692 176.321 174.600 0.048 0.000 1.339 345 S CA 0.198 58.395 58.200 -0.004 0.000 1.039 345 S CB 1.473 64.672 63.200 -0.001 0.000 0.902 345 S HN 1.306 nan 8.310 nan 0.000 0.516 346 L N 1.436 122.687 121.223 0.046 0.000 2.042 346 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 346 L C 2.335 179.297 176.870 0.153 0.000 1.076 346 L CA 1.442 56.355 54.840 0.121 0.000 0.749 346 L CB -0.505 41.602 42.059 0.080 0.000 0.893 346 L HN 0.852 nan 8.230 nan 0.000 0.432 347 L N 0.148 121.427 121.223 0.092 0.000 1.989 347 L HA -0.274 4.065 4.340 -0.001 0.000 0.211 347 L C 2.044 178.965 176.870 0.085 0.000 1.071 347 L CA 2.060 56.950 54.840 0.083 0.000 0.749 347 L CB -0.735 41.358 42.059 0.057 0.000 0.890 347 L HN 0.239 nan 8.230 nan 0.000 0.431 348 D N -1.082 119.371 120.400 0.088 0.000 2.117 348 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 348 D C 1.999 178.379 176.300 0.133 0.000 0.987 348 D CA 1.369 55.422 54.000 0.088 0.000 0.829 348 D CB -0.340 40.506 40.800 0.076 0.000 0.961 348 D HN 0.379 nan 8.370 nan 0.000 0.460 349 F N 1.067 121.018 119.950 0.001 0.000 2.102 349 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 349 F C 1.977 177.782 175.800 0.008 0.000 1.105 349 F CA 0.801 58.804 58.000 0.004 0.000 1.239 349 F CB -0.371 38.629 39.000 0.000 0.000 0.991 349 F HN -0.124 nan 8.300 nan 0.000 0.474 350 L N 0.636 121.845 121.223 -0.022 0.000 2.042 350 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 350 L C 2.283 179.081 176.870 -0.120 0.000 1.076 350 L CA 1.842 56.610 54.840 -0.120 0.000 0.749 350 L CB -1.150 40.908 42.059 -0.000 0.000 0.893 350 L HN 0.134 nan 8.230 nan 0.000 0.432 351 K N -1.115 119.254 120.400 -0.051 0.000 2.228 351 K HA 0.069 4.389 4.320 -0.001 0.000 0.202 351 K C 1.264 177.827 176.600 -0.062 0.000 1.051 351 K CA 0.468 56.730 56.287 -0.042 0.000 0.960 351 K CB -0.315 32.185 32.500 -0.001 0.000 0.743 351 K HN 0.375 nan 8.250 nan 0.000 0.458 352 G N 0.984 109.744 108.800 -0.066 0.000 2.683 352 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.260 352 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.260 352 G C 0.286 175.127 174.900 -0.099 0.000 1.238 352 G CA -0.388 44.679 45.100 -0.054 0.000 0.934 352 G HN 0.133 nan 8.290 nan 0.000 0.534 353 E N -0.877 119.290 120.200 -0.055 0.000 2.267 353 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 353 E C 2.508 179.061 176.600 -0.078 0.000 0.998 353 E CA 1.546 57.910 56.400 -0.060 0.000 0.830 353 E CB -0.088 29.616 29.700 0.008 0.000 0.751 353 E HN 0.448 nan 8.360 nan 0.000 0.491 354 T N -0.065 114.436 114.554 -0.088 0.000 2.942 354 T HA -0.035 4.314 4.350 -0.001 0.000 0.265 354 T C 1.933 176.472 174.700 -0.268 0.000 1.062 354 T CA 0.834 62.883 62.100 -0.084 0.000 1.139 354 T CB -0.259 68.551 68.868 -0.096 0.000 0.883 354 T HN 0.333 nan 8.240 nan 0.000 0.468 355 G N 2.915 111.468 108.800 -0.412 0.000 2.469 355 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 355 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 355 G C 1.491 176.235 174.900 -0.259 0.000 1.136 355 G CA 1.288 46.161 45.100 -0.378 0.000 0.759 355 G HN 0.671 nan 8.290 nan 0.000 0.562 356 K N -0.829 119.382 120.400 -0.315 0.000 2.209 356 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 356 K C 1.819 178.182 176.600 -0.395 0.000 1.048 356 K CA 1.311 57.367 56.287 -0.385 0.000 0.940 356 K CB -0.381 31.802 32.500 -0.528 0.000 0.729 356 K HN 0.392 nan 8.250 nan 0.000 0.451 357 Y N 1.441 121.700 120.300 -0.068 0.000 2.510 357 Y HA 0.258 4.808 4.550 -0.001 0.000 0.273 357 Y C 0.725 176.606 175.900 -0.031 0.000 1.119 357 Y CA -0.549 57.528 58.100 -0.039 0.000 1.286 357 Y CB 0.041 38.484 38.460 -0.029 0.000 1.061 357 Y HN -0.117 nan 8.280 nan 0.000 0.542 358 L N 2.012 123.263 121.223 0.046 0.000 2.455 358 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 358 L C 0.439 177.336 176.870 0.045 0.000 1.174 358 L CA 0.167 55.027 54.840 0.033 0.000 0.869 358 L CB 0.271 42.311 42.059 -0.031 0.000 1.130 358 L HN 0.043 nan 8.230 nan 0.000 0.474 359 R N 1.748 122.286 120.500 0.065 0.000 2.960 359 R HA 0.293 4.633 4.340 -0.001 0.000 0.249 359 R C 0.730 177.074 176.300 0.073 0.000 1.192 359 R CA -1.026 55.129 56.100 0.091 0.000 1.035 359 R CB 0.473 30.852 30.300 0.133 0.000 1.234 359 R HN 0.379 nan 8.270 nan 0.000 0.493 360 L N 2.139 123.428 121.223 0.109 0.000 2.043 360 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 360 L C -0.976 175.928 176.870 0.058 0.000 1.075 360 L CA 2.210 57.102 54.840 0.087 0.000 0.752 360 L CB -1.089 41.039 42.059 0.115 0.000 0.891 360 L HN 0.493 nan 8.230 nan 0.000 0.432 361 P HA -0.175 nan 4.420 nan 0.000 0.215 361 P C 1.403 178.646 177.300 -0.095 0.000 1.153 361 P CA 1.293 64.126 63.100 -0.445 0.000 0.853 361 P CB 0.065 31.408 31.700 -0.595 0.000 0.788 362 Q N -0.881 118.898 119.800 -0.035 0.000 2.079 362 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 362 Q C 2.142 178.181 176.000 0.064 0.000 0.974 362 Q CA 1.247 57.069 55.803 0.031 0.000 0.840 362 Q CB -1.079 27.694 28.738 0.059 0.000 0.898 362 Q HN 0.231 nan 8.270 nan 0.000 0.430 363 L N -0.745 120.514 121.223 0.060 0.000 2.093 363 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 363 L C 2.089 178.989 176.870 0.050 0.000 1.085 363 L CA 0.629 55.502 54.840 0.056 0.000 0.755 363 L CB -0.455 41.624 42.059 0.034 0.000 0.904 363 L HN 0.086 nan 8.230 nan 0.000 0.435 364 V N 0.045 120.001 119.914 0.070 0.000 2.453 364 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 364 V C 2.253 178.407 176.094 0.100 0.000 1.048 364 V CA 1.952 64.285 62.300 0.057 0.000 1.049 364 V CB -0.433 31.449 31.823 0.098 0.000 0.672 364 V HN 0.500 nan 8.190 nan 0.000 0.457 365 D N 0.037 120.504 120.400 0.113 0.000 2.117 365 D HA -0.217 4.423 4.640 -0.001 0.000 0.197 365 D C 2.149 178.502 176.300 0.090 0.000 0.987 365 D CA 1.809 55.867 54.000 0.096 0.000 0.829 365 D CB -0.170 40.671 40.800 0.068 0.000 0.961 365 D HN 0.353 nan 8.370 nan 0.000 0.460 366 M N -0.056 119.596 119.600 0.087 0.000 2.117 366 M HA -0.073 4.406 4.480 -0.001 0.000 0.262 366 M C 2.372 178.740 176.300 0.113 0.000 1.065 366 M CA 1.446 56.799 55.300 0.088 0.000 1.114 366 M CB -0.259 32.397 32.600 0.093 0.000 1.361 366 M HN 0.131 nan 8.290 nan 0.000 0.408 367 A N 0.418 123.309 122.820 0.119 0.000 1.933 367 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 367 A C 2.351 180.118 177.584 0.306 0.000 1.175 367 A CA 1.860 54.019 52.037 0.204 0.000 0.628 367 A CB -0.834 18.241 19.000 0.125 0.000 0.814 367 A HN 0.501 nan 8.150 nan 0.000 0.444 368 A N -0.769 122.168 122.820 0.195 0.000 1.969 368 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 368 A C 2.109 179.768 177.584 0.126 0.000 1.169 368 A CA 1.575 53.706 52.037 0.157 0.000 0.635 368 A CB -0.471 18.600 19.000 0.117 0.000 0.810 368 A HN 0.664 nan 8.150 nan 0.000 0.445 369 Q N -0.619 119.251 119.800 0.116 0.000 2.083 369 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 369 Q C 1.983 178.038 176.000 0.093 0.000 0.969 369 Q CA 1.369 57.227 55.803 0.092 0.000 0.838 369 Q CB -0.267 28.513 28.738 0.071 0.000 0.900 369 Q HN 0.735 nan 8.270 nan 0.000 0.436 370 I N 0.698 121.347 120.570 0.132 0.000 2.226 370 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 370 I C 2.380 178.526 176.117 0.049 0.000 1.100 370 I CA 0.949 62.330 61.300 0.134 0.000 1.374 370 I CB -0.335 37.826 38.000 0.268 0.000 1.057 370 I HN 0.145 nan 8.210 nan 0.000 0.413 371 A N -0.375 122.482 122.820 0.063 0.000 1.972 371 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 371 A C 2.477 180.004 177.584 -0.095 0.000 1.169 371 A CA 2.088 54.043 52.037 -0.136 0.000 0.635 371 A CB -0.679 18.262 19.000 -0.098 0.000 0.810 371 A HN 0.401 nan 8.150 nan 0.000 0.446 372 S N -0.551 115.145 115.700 -0.006 0.000 2.355 372 S HA -0.009 4.461 4.470 -0.001 0.000 0.222 372 S C 2.071 176.633 174.600 -0.065 0.000 1.031 372 S CA 1.693 59.907 58.200 0.024 0.000 0.993 372 S CB -0.675 62.593 63.200 0.113 0.000 0.859 372 S HN 0.658 nan 8.310 nan 0.000 0.453 373 G N 1.429 110.196 108.800 -0.054 0.000 2.418 373 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.217 373 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.217 373 G C 1.440 176.225 174.900 -0.191 0.000 1.158 373 G CA 0.939 45.973 45.100 -0.109 0.000 0.771 373 G HN 0.435 nan 8.290 nan 0.000 0.545 374 M N 1.058 120.452 119.600 -0.343 0.000 2.319 374 M HA 0.176 4.656 4.480 -0.001 0.000 0.265 374 M C 2.888 178.869 176.300 -0.532 0.000 1.068 374 M CA 0.800 55.689 55.300 -0.685 0.000 1.118 374 M CB -0.945 30.705 32.600 -1.582 0.000 1.395 374 M HN 0.315 nan 8.290 nan 0.000 0.435 375 A N -0.905 121.759 122.820 -0.261 0.000 1.969 375 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 375 A C 2.101 179.655 177.584 -0.050 0.000 1.169 375 A CA 1.132 53.146 52.037 -0.039 0.000 0.635 375 A CB -0.922 18.094 19.000 0.028 0.000 0.810 375 A HN 0.510 nan 8.150 nan 0.000 0.445 376 Y N 0.484 120.616 120.300 -0.280 0.000 2.184 376 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 376 Y C 2.211 178.013 175.900 -0.163 0.000 1.129 376 Y CA 1.791 59.714 58.100 -0.295 0.000 1.144 376 Y CB -0.380 37.674 38.460 -0.676 0.000 0.995 376 Y HN 0.039 nan 8.280 nan 0.000 0.513 377 V N 1.132 120.938 119.914 -0.180 0.000 2.332 377 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 377 V C 2.398 178.434 176.094 -0.097 0.000 1.055 377 V CA 2.361 64.567 62.300 -0.156 0.000 1.038 377 V CB -0.804 31.010 31.823 -0.016 0.000 0.651 377 V HN 0.543 nan 8.190 nan 0.000 0.450 378 E N 0.233 120.405 120.200 -0.045 0.000 2.058 378 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 378 E C 2.451 179.050 176.600 -0.003 0.000 0.997 378 E CA 1.483 57.917 56.400 0.057 0.000 0.801 378 E CB -0.102 29.695 29.700 0.161 0.000 0.746 378 E HN 0.526 nan 8.360 nan 0.000 0.450 379 R N -0.534 119.925 120.500 -0.069 0.000 2.148 379 R HA -0.043 4.297 4.340 -0.001 0.000 0.227 379 R C 1.990 178.218 176.300 -0.121 0.000 1.103 379 R CA 1.020 57.075 56.100 -0.076 0.000 0.983 379 R CB -0.064 30.193 30.300 -0.071 0.000 0.874 379 R HN 0.315 nan 8.270 nan 0.000 0.451 380 M N 0.682 120.143 119.600 -0.230 0.000 2.618 380 M HA 0.036 4.515 4.480 -0.001 0.000 0.240 380 M C -0.098 176.239 176.300 0.061 0.000 1.123 380 M CA 0.457 55.651 55.300 -0.178 0.000 1.060 380 M CB -0.438 31.897 32.600 -0.442 0.000 1.535 380 M HN 0.144 nan 8.290 nan 0.000 0.507 381 N N -0.538 118.192 118.700 0.049 0.000 2.776 381 N HA -0.229 4.511 4.740 -0.001 0.000 0.250 381 N C -0.717 174.838 175.510 0.076 0.000 1.112 381 N CA 0.745 53.831 53.050 0.060 0.000 0.733 381 N CB -1.835 36.664 38.487 0.021 0.000 1.097 381 N HN 0.414 nan 8.380 nan 0.000 0.558 382 Y N -0.734 119.542 120.300 -0.041 0.000 2.545 382 Y HA 0.640 5.190 4.550 -0.000 0.000 0.324 382 Y C 0.528 176.453 175.900 0.042 0.000 1.220 382 Y CA -0.841 57.252 58.100 -0.011 0.000 1.290 382 Y CB 1.630 40.073 38.460 -0.028 0.000 1.355 382 Y HN -0.111 nan 8.280 nan 0.000 0.516 383 V N 1.632 121.674 119.914 0.214 0.000 2.733 383 V HA 0.180 4.299 4.120 -0.001 0.000 0.306 383 V C -0.052 176.177 176.094 0.224 0.000 1.084 383 V CA -0.338 62.085 62.300 0.205 0.000 0.905 383 V CB 1.455 33.368 31.823 0.151 0.000 1.010 383 V HN 0.992 nan 8.190 nan 0.000 0.424 384 H N 5.691 124.860 119.070 0.164 0.000 2.343 384 H HA 0.104 4.660 4.556 -0.001 0.000 0.303 384 H C 1.488 176.864 175.328 0.079 0.000 1.068 384 H CA 2.014 58.142 56.048 0.135 0.000 1.359 384 H CB 0.403 30.224 29.762 0.100 0.000 1.402 384 H HN 0.823 nan 8.280 nan 0.000 0.515 385 R N -0.845 119.821 120.500 0.278 0.000 3.884 385 R HA -0.164 4.175 4.340 -0.001 0.000 0.464 385 R C -0.294 176.180 176.300 0.290 0.000 0.963 385 R CA 1.263 57.470 56.100 0.177 0.000 1.408 385 R CB -1.465 28.710 30.300 -0.209 0.000 2.054 385 R HN 0.303 nan 8.270 nan 0.000 0.522 386 D N 0.423 121.090 120.400 0.445 0.000 2.837 386 D HA 0.145 4.785 4.640 -0.001 0.000 0.340 386 D C -0.970 175.473 176.300 0.240 0.000 1.451 386 D CA -0.375 53.816 54.000 0.318 0.000 0.798 386 D CB 0.315 41.219 40.800 0.173 0.000 1.169 386 D HN -0.001 nan 8.370 nan 0.000 0.449 387 L N 2.609 123.942 121.223 0.183 0.000 2.369 387 L HA 0.383 4.722 4.340 -0.001 0.000 0.279 387 L C 0.040 176.975 176.870 0.108 0.000 1.108 387 L CA 0.566 55.393 54.840 -0.022 0.000 0.852 387 L CB -0.156 41.939 42.059 0.060 0.000 1.169 387 L HN 0.198 nan 8.230 nan 0.000 0.452 388 R N 3.579 124.080 120.500 0.001 0.000 2.774 388 R HA 0.556 4.896 4.340 -0.001 0.000 0.279 388 R C -0.012 176.285 176.300 -0.005 0.000 1.022 388 R CA -0.358 55.760 56.100 0.030 0.000 0.855 388 R CB 0.257 30.296 30.300 -0.435 0.000 1.279 388 R HN 0.341 nan 8.270 nan 0.000 0.485 389 A N 0.844 123.710 122.820 0.077 0.000 1.978 389 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 389 A C 2.131 179.710 177.584 -0.008 0.000 1.170 389 A CA 2.197 54.266 52.037 0.052 0.000 0.636 389 A CB -0.842 18.225 19.000 0.111 0.000 0.810 389 A HN 0.840 nan 8.150 nan 0.000 0.448 390 A N -0.355 122.423 122.820 -0.070 0.000 2.070 390 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 390 A C 1.397 178.926 177.584 -0.093 0.000 1.159 390 A CA 1.436 53.420 52.037 -0.090 0.000 0.656 390 A CB -0.310 18.595 19.000 -0.158 0.000 0.800 390 A HN 0.494 nan 8.150 nan 0.000 0.453 391 N N -0.196 118.438 118.700 -0.110 0.000 2.273 391 N HA 0.233 4.973 4.740 -0.001 0.000 0.231 391 N C -0.748 174.683 175.510 -0.132 0.000 1.134 391 N CA 0.108 53.087 53.050 -0.118 0.000 0.856 391 N CB 0.679 39.099 38.487 -0.111 0.000 1.068 391 N HN 0.228 nan 8.380 nan 0.000 0.510 392 I N 1.318 121.835 120.570 -0.089 0.000 2.474 392 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 392 I C 0.057 176.136 176.117 -0.064 0.000 1.005 392 I CA -0.603 60.652 61.300 -0.076 0.000 1.113 392 I CB 1.997 39.977 38.000 -0.033 0.000 1.289 392 I HN -0.208 nan 8.210 nan 0.000 0.436 393 L N 5.730 126.909 121.223 -0.074 0.000 2.331 393 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 393 L C -0.544 176.257 176.870 -0.115 0.000 1.022 393 L CA -0.954 53.833 54.840 -0.089 0.000 0.812 393 L CB 2.222 44.227 42.059 -0.090 0.000 1.257 393 L HN 0.200 nan 8.230 nan 0.000 0.435 394 V N 1.338 121.147 119.914 -0.175 0.000 2.555 394 V HA 0.734 4.853 4.120 -0.001 0.000 0.302 394 V C 0.442 176.360 176.094 -0.294 0.000 1.038 394 V CA -0.400 61.743 62.300 -0.261 0.000 0.887 394 V CB 1.489 33.038 31.823 -0.457 0.000 0.991 394 V HN 0.929 nan 8.190 nan 0.000 0.434 395 G N 2.245 110.896 108.800 -0.250 0.000 3.119 395 G HA2 0.582 4.541 3.960 -0.001 0.000 0.206 395 G HA3 0.582 4.541 3.960 -0.001 0.000 0.206 395 G C -0.617 174.164 174.900 -0.198 0.000 1.313 395 G CA -0.483 44.482 45.100 -0.224 0.000 1.010 395 G HN 0.522 nan 8.290 nan 0.000 0.578 396 E N 0.765 120.889 120.200 -0.126 0.000 2.392 396 E HA 0.116 4.465 4.350 -0.001 0.000 0.256 396 E C 0.027 176.589 176.600 -0.063 0.000 1.145 396 E CA -0.253 56.098 56.400 -0.082 0.000 0.929 396 E CB 0.395 30.073 29.700 -0.037 0.000 0.998 396 E HN 0.498 nan 8.360 nan 0.000 0.442 397 N N 0.699 119.378 118.700 -0.036 0.000 2.741 397 N HA -0.230 4.510 4.740 -0.001 0.000 0.250 397 N C -0.131 175.366 175.510 -0.021 0.000 1.115 397 N CA 0.514 53.554 53.050 -0.017 0.000 0.724 397 N CB -0.742 37.738 38.487 -0.011 0.000 1.090 397 N HN 0.373 nan 8.380 nan 0.000 0.558 398 L N -2.404 118.791 121.223 -0.048 0.000 4.232 398 L HA -0.209 4.131 4.340 -0.001 0.000 0.415 398 L C -0.078 176.760 176.870 -0.054 0.000 1.168 398 L CA 0.578 55.389 54.840 -0.048 0.000 0.966 398 L CB -1.969 40.110 42.059 0.034 0.000 2.052 398 L HN 0.203 nan 8.230 nan 0.000 0.887 399 V N -0.494 119.377 119.914 -0.072 0.000 2.572 399 V HA 0.136 4.256 4.120 -0.001 0.000 0.291 399 V C 0.935 176.987 176.094 -0.071 0.000 1.039 399 V CA -0.104 62.165 62.300 -0.052 0.000 1.055 399 V CB 1.115 32.909 31.823 -0.049 0.000 0.969 399 V HN 0.463 nan 8.190 nan 0.000 0.482 400 C N 5.833 125.113 119.300 -0.032 0.000 2.455 400 C HA 0.679 5.138 4.460 -0.001 0.000 0.320 400 C C 0.033 175.019 174.990 -0.006 0.000 1.226 400 C CA -1.179 57.822 59.018 -0.028 0.000 1.569 400 C CB 1.087 28.831 27.740 0.006 0.000 2.200 400 C HN 0.897 nan 8.230 nan 0.000 0.491 401 K N 1.776 122.166 120.400 -0.017 0.000 2.464 401 K HA 0.566 4.886 4.320 -0.001 0.000 0.253 401 K C -1.254 175.339 176.600 -0.012 0.000 0.933 401 K CA -0.649 55.642 56.287 0.007 0.000 0.801 401 K CB 2.100 34.608 32.500 0.013 0.000 1.271 401 K HN 0.391 nan 8.250 nan 0.000 0.430 402 V N 2.295 122.214 119.914 0.007 0.000 2.585 402 V HA 0.271 4.390 4.120 -0.001 0.000 0.296 402 V C 0.333 176.329 176.094 -0.163 0.000 1.035 402 V CA 0.263 62.510 62.300 -0.089 0.000 1.084 402 V CB 0.639 32.434 31.823 -0.046 0.000 0.953 402 V HN 0.965 nan 8.190 nan 0.000 0.483 403 A N 3.393 126.000 122.820 -0.354 0.000 2.548 403 A HA 0.683 5.002 4.320 -0.001 0.000 0.262 403 A C 0.121 177.329 177.584 -0.627 0.000 1.271 403 A CA -0.421 51.357 52.037 -0.431 0.000 0.839 403 A CB 0.502 19.400 19.000 -0.170 0.000 1.381 403 A HN 0.750 nan 8.150 nan 0.000 0.468 404 D N -1.161 119.017 120.400 -0.370 0.000 3.218 404 D HA -0.155 4.485 4.640 -0.001 0.000 0.213 404 D C -0.571 175.491 176.300 -0.397 0.000 1.192 404 D CA 0.692 54.533 54.000 -0.263 0.000 0.940 404 D CB -0.915 39.788 40.800 -0.160 0.000 0.841 404 D HN 0.418 nan 8.370 nan 0.000 0.391 405 F N -0.055 119.807 119.950 -0.146 0.000 2.664 405 F HA 0.266 4.793 4.527 -0.001 0.000 0.301 405 F C 2.358 178.006 175.800 -0.252 0.000 1.126 405 F CA 0.103 57.944 58.000 -0.264 0.000 1.373 405 F CB 0.399 39.290 39.000 -0.181 0.000 1.042 405 F HN 0.346 nan 8.300 nan 0.000 0.535 406 G N 0.314 109.047 108.800 -0.112 0.000 2.462 406 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 406 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 406 G C 1.467 176.298 174.900 -0.115 0.000 1.121 406 G CA 0.795 45.821 45.100 -0.123 0.000 0.758 406 G HN 0.438 nan 8.290 nan 0.000 0.559 407 L N 0.128 121.264 121.223 -0.145 0.000 2.664 407 L HA 0.396 4.736 4.340 -0.001 0.000 0.233 407 L C 1.607 178.405 176.870 -0.120 0.000 1.113 407 L CA -0.379 54.391 54.840 -0.116 0.000 0.896 407 L CB 0.234 42.251 42.059 -0.071 0.000 1.163 407 L HN 0.187 nan 8.230 nan 0.000 0.497 408 A N 1.903 124.652 122.820 -0.117 0.000 2.498 408 A HA 0.454 4.773 4.320 -0.001 0.000 0.239 408 A C 0.265 177.908 177.584 0.099 0.000 1.068 408 A CA 0.257 52.304 52.037 0.015 0.000 0.766 408 A CB 0.084 19.161 19.000 0.128 0.000 1.003 408 A HN 0.530 nan 8.150 nan 0.000 0.497 409 R N 1.111 121.659 120.500 0.080 0.000 2.712 409 R HA 0.568 4.908 4.340 -0.001 0.000 0.272 409 R C -1.694 174.267 176.300 -0.566 0.000 1.032 409 R CA -1.071 54.925 56.100 -0.173 0.000 0.874 409 R CB 0.486 30.699 30.300 -0.145 0.000 1.256 409 R HN 0.423 nan 8.270 nan 0.000 0.468 410 L N 1.903 122.610 121.223 -0.859 0.000 2.485 410 L HA 0.131 4.470 4.340 -0.001 0.000 0.275 410 L C 1.609 178.289 176.870 -0.316 0.000 1.207 410 L CA -0.031 54.361 54.840 -0.747 0.000 0.855 410 L CB 0.415 42.156 42.059 -0.530 0.000 1.114 410 L HN 0.607 nan 8.230 nan 0.000 0.485 411 I N 0.293 120.747 120.570 -0.193 0.000 2.252 411 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 411 I C 0.829 176.907 176.117 -0.064 0.000 1.102 411 I CA 1.165 62.421 61.300 -0.074 0.000 1.385 411 I CB -0.049 37.938 38.000 -0.021 0.000 1.064 411 I HN 0.594 nan 8.210 nan 0.000 0.414 412 E N 1.619 121.771 120.200 -0.079 0.000 2.129 412 E HA 0.228 4.578 4.350 -0.001 0.000 0.268 412 E C -1.190 175.365 176.600 -0.075 0.000 0.900 412 E CA -0.041 56.325 56.400 -0.057 0.000 0.755 412 E CB 1.356 31.033 29.700 -0.038 0.000 1.117 412 E HN 0.040 nan 8.360 nan 0.000 0.410 413 D N 3.170 123.533 120.400 -0.062 0.000 2.386 413 D HA 0.015 4.654 4.640 -0.001 0.000 0.247 413 D C 0.889 177.168 176.300 -0.036 0.000 1.336 413 D CA -0.248 53.716 54.000 -0.060 0.000 0.976 413 D CB 0.641 41.393 40.800 -0.081 0.000 1.257 413 D HN 0.394 nan 8.370 nan 0.000 0.570 414 N N 2.579 121.263 118.700 -0.027 0.000 2.443 414 N HA -0.141 4.599 4.740 -0.001 0.000 0.184 414 N C 0.084 175.586 175.510 -0.014 0.000 1.037 414 N CA 0.876 53.916 53.050 -0.017 0.000 0.896 414 N CB 0.524 39.003 38.487 -0.013 0.000 0.959 414 N HN 0.522 nan 8.380 nan 0.000 0.442 418 A N 3.548 126.385 122.820 0.030 0.000 2.540 418 A HA 0.438 4.757 4.320 -0.001 0.000 0.239 418 A C 0.596 178.214 177.584 0.057 0.000 1.061 418 A CA 0.220 52.288 52.037 0.051 0.000 0.758 418 A CB 0.154 19.200 19.000 0.078 0.000 0.991 418 A HN 0.745 nan 8.150 nan 0.000 0.502 419 R N 1.958 122.497 120.500 0.065 0.000 2.389 419 R HA 0.222 4.561 4.340 -0.001 0.000 0.295 419 R C -0.148 176.203 176.300 0.084 0.000 1.075 419 R CA -0.412 55.723 56.100 0.059 0.000 1.005 419 R CB 0.534 30.859 30.300 0.042 0.000 0.987 419 R HN 0.728 nan 8.270 nan 0.000 0.452 420 Q N 0.181 120.020 119.800 0.064 0.000 2.212 420 Q HA 0.238 4.578 4.340 -0.001 0.000 0.238 420 Q C 1.067 177.102 176.000 0.060 0.000 0.955 420 Q CA 0.168 56.013 55.803 0.070 0.000 0.906 420 Q CB 1.414 30.183 28.738 0.053 0.000 1.215 420 Q HN 0.924 nan 8.270 nan 0.000 0.478 421 G N -0.016 108.821 108.800 0.062 0.000 2.153 421 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 421 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 421 G C 0.382 175.309 174.900 0.046 0.000 0.994 421 G CA 0.260 45.387 45.100 0.045 0.000 0.698 421 G HN 0.873 nan 8.290 nan 0.000 0.521 422 A N -0.492 122.382 122.820 0.091 0.000 2.531 422 A HA 0.548 4.867 4.320 -0.001 0.000 0.236 422 A C 0.679 178.302 177.584 0.065 0.000 1.062 422 A CA 1.169 53.259 52.037 0.089 0.000 0.760 422 A CB 0.214 19.415 19.000 0.335 0.000 0.995 422 A HN 1.064 nan 8.150 nan 0.000 0.501 423 K N 2.189 122.525 120.400 -0.107 0.000 2.562 423 K HA 0.530 4.850 4.320 -0.001 0.000 0.206 423 K C -1.357 175.149 176.600 -0.156 0.000 1.033 423 K CA -0.053 56.191 56.287 -0.071 0.000 1.029 423 K CB 0.112 32.569 32.500 -0.071 0.000 1.393 423 K HN 0.307 nan 8.250 nan 0.000 0.539 424 F N 2.989 122.983 119.950 0.073 0.000 2.394 424 F HA 0.316 4.843 4.527 -0.001 0.000 0.340 424 F C -1.415 174.443 175.800 0.097 0.000 1.105 424 F CA -2.372 55.693 58.000 0.108 0.000 1.124 424 F CB 0.925 40.048 39.000 0.205 0.000 1.145 424 F HN 0.330 nan 8.300 nan 0.000 0.505 425 P HA -0.046 nan 4.420 nan 0.000 0.258 425 P C 1.053 178.536 177.300 0.305 0.000 1.214 425 P CA 0.189 63.454 63.100 0.276 0.000 0.872 425 P CB 0.517 32.395 31.700 0.296 0.000 0.890 426 I N 3.463 124.138 120.570 0.176 0.000 2.315 426 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 426 I C 1.824 177.984 176.117 0.072 0.000 1.125 426 I CA 1.532 62.870 61.300 0.064 0.000 1.392 426 I CB -0.366 37.612 38.000 -0.037 0.000 1.065 426 I HN 0.348 nan 8.210 nan 0.000 0.424 427 K N -0.968 119.524 120.400 0.152 0.000 2.147 427 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 427 K C 1.850 178.523 176.600 0.122 0.000 1.049 427 K CA 1.354 57.689 56.287 0.081 0.000 0.936 427 K CB -0.059 32.431 32.500 -0.017 0.000 0.722 427 K HN 0.434 nan 8.250 nan 0.000 0.446 428 W N 0.965 122.417 121.300 0.252 0.000 2.993 428 W HA 0.114 4.774 4.660 -0.001 0.000 0.290 428 W C 0.093 176.798 176.519 0.311 0.000 1.203 428 W CA -0.013 57.514 57.345 0.304 0.000 1.582 428 W CB 0.475 30.079 29.460 0.241 0.000 1.033 428 W HN -0.164 nan 8.180 nan 0.000 0.594 429 T N 1.545 116.319 114.554 0.366 0.000 2.845 429 T HA 0.490 4.840 4.350 -0.001 0.000 0.288 429 T C 0.287 174.786 174.700 -0.334 0.000 0.980 429 T CA -0.370 61.801 62.100 0.119 0.000 1.071 429 T CB 2.024 70.966 68.868 0.123 0.000 0.941 429 T HN -0.025 nan 8.240 nan 0.000 0.487 430 A N 5.566 128.053 122.820 -0.556 0.000 2.511 430 A HA 0.316 4.636 4.320 -0.001 0.000 0.242 430 A C -0.590 176.479 177.584 -0.859 0.000 1.069 430 A CA -1.167 50.163 52.037 -1.179 0.000 0.763 430 A CB -0.055 18.587 19.000 -0.597 0.000 1.001 430 A HN 0.592 nan 8.150 nan 0.000 0.498 431 P HA -0.267 nan 4.420 nan 0.000 0.217 431 P C 1.111 178.121 177.300 -0.483 0.000 1.151 431 P CA 1.809 64.559 63.100 -0.583 0.000 0.849 431 P CB 0.083 31.486 31.700 -0.494 0.000 0.787 432 E N 0.690 120.645 120.200 -0.408 0.000 2.150 432 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 432 E C 1.930 178.304 176.600 -0.376 0.000 0.985 432 E CA 1.466 57.719 56.400 -0.245 0.000 0.814 432 E CB -1.047 28.590 29.700 -0.105 0.000 0.752 432 E HN 0.195 nan 8.360 nan 0.000 0.466 433 A N 1.866 124.335 122.820 -0.585 0.000 1.874 433 A HA 0.249 4.569 4.320 -0.001 0.000 0.214 433 A C 2.526 179.599 177.584 -0.851 0.000 1.189 433 A CA 1.767 53.187 52.037 -1.028 0.000 0.615 433 A CB -0.715 17.420 19.000 -1.442 0.000 0.830 433 A HN 0.384 nan 8.150 nan 0.000 0.443 434 A N -0.379 122.109 122.820 -0.554 0.000 1.902 434 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 434 A C 2.206 179.636 177.584 -0.256 0.000 1.181 434 A CA 1.504 53.381 52.037 -0.267 0.000 0.623 434 A CB -0.518 18.372 19.000 -0.184 0.000 0.818 434 A HN 0.450 nan 8.150 nan 0.000 0.443 435 L N -2.477 118.475 121.223 -0.451 0.000 2.049 435 L HA -0.069 4.270 4.340 -0.001 0.000 0.203 435 L C 1.924 178.434 176.870 -0.601 0.000 1.074 435 L CA 1.101 55.557 54.840 -0.640 0.000 0.749 435 L CB -0.308 41.075 42.059 -1.128 0.000 0.907 435 L HN 0.510 nan 8.230 nan 0.000 0.439 436 Y N -0.527 119.693 120.300 -0.134 0.000 2.458 436 Y HA 0.339 4.889 4.550 -0.000 0.000 0.256 436 Y C 1.596 177.438 175.900 -0.097 0.000 1.159 436 Y CA -0.109 57.931 58.100 -0.100 0.000 1.261 436 Y CB -0.238 38.160 38.460 -0.102 0.000 1.119 436 Y HN 0.249 nan 8.280 nan 0.000 0.524 437 G N 1.195 109.947 108.800 -0.080 0.000 2.179 437 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 437 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 437 G C 0.422 175.281 174.900 -0.068 0.000 1.010 437 G CA -0.242 44.843 45.100 -0.025 0.000 0.736 437 G HN 0.371 nan 8.290 nan 0.000 0.513 438 R N -0.122 120.246 120.500 -0.219 0.000 2.891 438 R HA 0.355 4.695 4.340 -0.001 0.000 0.248 438 R C -0.490 175.639 176.300 -0.284 0.000 1.439 438 R CA -0.209 55.801 56.100 -0.151 0.000 1.288 438 R CB -0.150 30.102 30.300 -0.079 0.000 1.212 438 R HN 0.239 nan 8.270 nan 0.000 0.605 439 F N 1.191 121.091 119.950 -0.082 0.000 2.411 439 F HA 0.177 4.704 4.527 -0.001 0.000 0.355 439 F C 1.252 177.034 175.800 -0.030 0.000 1.117 439 F CA -0.034 57.916 58.000 -0.083 0.000 1.139 439 F CB 1.387 40.311 39.000 -0.126 0.000 1.120 439 F HN 0.292 nan 8.300 nan 0.000 0.493 440 T N 0.022 114.661 114.554 0.142 0.000 2.804 440 T HA 0.342 4.692 4.350 -0.001 0.000 0.290 440 T C 0.522 175.316 174.700 0.158 0.000 1.099 440 T CA -0.705 61.464 62.100 0.115 0.000 1.011 440 T CB 1.189 70.093 68.868 0.061 0.000 1.291 440 T HN 0.350 nan 8.240 nan 0.000 0.523 441 I N 0.831 121.491 120.570 0.150 0.000 2.454 441 I HA 0.011 4.181 4.170 -0.001 0.000 0.254 441 I C 1.970 178.203 176.117 0.193 0.000 1.156 441 I CA 1.455 62.886 61.300 0.218 0.000 1.433 441 I CB -0.523 37.602 38.000 0.208 0.000 1.082 441 I HN 0.518 nan 8.210 nan 0.000 0.432 442 K N 0.424 120.888 120.400 0.106 0.000 2.148 442 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 442 K C 2.269 178.953 176.600 0.138 0.000 1.050 442 K CA 1.435 57.763 56.287 0.068 0.000 0.942 442 K CB -0.808 31.716 32.500 0.040 0.000 0.724 442 K HN 0.567 nan 8.250 nan 0.000 0.446 443 S N 0.997 116.783 115.700 0.143 0.000 2.428 443 S HA -0.094 4.376 4.470 -0.001 0.000 0.230 443 S C 1.458 176.237 174.600 0.298 0.000 1.014 443 S CA 0.944 59.234 58.200 0.150 0.000 0.957 443 S CB -0.067 63.130 63.200 -0.005 0.000 0.784 443 S HN 0.116 nan 8.310 nan 0.000 0.499 444 D N 1.521 122.125 120.400 0.339 0.000 2.183 444 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 444 D C 2.031 178.644 176.300 0.520 0.000 0.969 444 D CA 0.590 54.868 54.000 0.463 0.000 0.842 444 D CB -0.321 40.793 40.800 0.522 0.000 0.957 444 D HN 0.305 nan 8.370 nan 0.000 0.484 445 V N 0.858 120.924 119.914 0.253 0.000 2.343 445 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 445 V C 2.188 178.426 176.094 0.240 0.000 1.051 445 V CA 1.194 63.465 62.300 -0.048 0.000 1.036 445 V CB -0.440 31.193 31.823 -0.316 0.000 0.654 445 V HN 0.397 nan 8.190 nan 0.000 0.451 446 W N 1.218 122.617 121.300 0.164 0.000 2.335 446 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 446 W C 2.526 179.273 176.519 0.380 0.000 1.213 446 W CA 2.199 59.717 57.345 0.289 0.000 1.274 446 W CB -0.613 28.988 29.460 0.235 0.000 1.148 446 W HN 0.332 nan 8.180 nan 0.000 0.498 447 S N 0.647 116.770 115.700 0.706 0.000 2.383 447 S HA -0.238 4.232 4.470 -0.001 0.000 0.229 447 S C 1.561 176.461 174.600 0.501 0.000 1.030 447 S CA 1.605 60.181 58.200 0.627 0.000 1.002 447 S CB -1.024 62.507 63.200 0.551 0.000 0.829 447 S HN 0.316 nan 8.310 nan 0.000 0.467 448 F N 2.528 122.676 119.950 0.329 0.000 2.171 448 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 448 F C 2.260 178.124 175.800 0.106 0.000 1.090 448 F CA 1.140 59.286 58.000 0.243 0.000 1.293 448 F CB -0.895 38.290 39.000 0.307 0.000 1.013 448 F HN 0.222 nan 8.300 nan 0.000 0.486 449 G N 0.876 109.717 108.800 0.068 0.000 2.418 449 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 449 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 449 G C 1.643 176.570 174.900 0.045 0.000 1.158 449 G CA 1.037 45.976 45.100 -0.267 0.000 0.771 449 G HN 0.338 nan 8.290 nan 0.000 0.545 450 I N 0.620 121.383 120.570 0.322 0.000 2.315 450 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 450 I C 2.584 178.742 176.117 0.069 0.000 1.117 450 I CA 0.675 62.087 61.300 0.186 0.000 1.404 450 I CB -1.049 36.987 38.000 0.060 0.000 1.071 450 I HN 0.168 nan 8.210 nan 0.000 0.419 451 L N 0.940 122.205 121.223 0.070 0.000 2.131 451 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 451 L C 2.287 179.063 176.870 -0.157 0.000 1.092 451 L CA 1.643 56.486 54.840 0.005 0.000 0.759 451 L CB -0.692 41.336 42.059 -0.052 0.000 0.903 451 L HN 0.112 nan 8.230 nan 0.000 0.435 452 L N -0.674 120.365 121.223 -0.306 0.000 2.131 452 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 452 L C 2.525 179.316 176.870 -0.132 0.000 1.092 452 L CA 1.680 56.344 54.840 -0.294 0.000 0.759 452 L CB -1.091 40.741 42.059 -0.379 0.000 0.903 452 L HN 0.540 nan 8.230 nan 0.000 0.435 453 T N -3.452 111.067 114.554 -0.059 0.000 2.857 453 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 453 T C 1.568 176.255 174.700 -0.022 0.000 1.048 453 T CA 0.980 63.069 62.100 -0.018 0.000 1.139 453 T CB -0.198 68.669 68.868 -0.001 0.000 0.874 453 T HN 0.366 nan 8.240 nan 0.000 0.455 454 E N 1.069 121.268 120.200 -0.001 0.000 2.077 454 E HA -0.013 4.337 4.350 -0.001 0.000 0.193 454 E C 2.253 178.865 176.600 0.020 0.000 0.989 454 E CA 1.116 57.542 56.400 0.043 0.000 0.800 454 E CB -0.357 29.422 29.700 0.131 0.000 0.746 454 E HN 0.463 nan 8.360 nan 0.000 0.452 455 L N 0.782 122.000 121.223 -0.007 0.000 2.017 455 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 455 L C 2.788 179.650 176.870 -0.013 0.000 1.073 455 L CA 1.683 56.516 54.840 -0.011 0.000 0.745 455 L CB -0.623 41.412 42.059 -0.040 0.000 0.894 455 L HN 0.295 nan 8.230 nan 0.000 0.432 456 T N -5.155 109.385 114.554 -0.023 0.000 3.085 456 T HA -0.074 4.276 4.350 -0.001 0.000 0.263 456 T C 1.382 176.079 174.700 -0.006 0.000 1.127 456 T CA 1.023 63.116 62.100 -0.012 0.000 1.103 456 T CB -0.475 68.385 68.868 -0.015 0.000 0.921 456 T HN 0.423 nan 8.240 nan 0.000 0.510 457 T N -1.364 113.184 114.554 -0.009 0.000 3.129 457 T HA 0.360 4.710 4.350 -0.001 0.000 0.267 457 T C 0.591 175.284 174.700 -0.012 0.000 1.018 457 T CA -0.412 61.682 62.100 -0.011 0.000 0.903 457 T CB -0.365 68.495 68.868 -0.014 0.000 1.067 457 T HN 0.407 nan 8.240 nan 0.000 0.549 458 K N 0.682 121.073 120.400 -0.015 0.000 3.129 458 K HA -0.185 4.135 4.320 -0.001 0.000 0.273 458 K C 0.900 177.493 176.600 -0.012 0.000 1.123 458 K CA 0.598 56.867 56.287 -0.030 0.000 0.800 458 K CB -1.698 30.773 32.500 -0.048 0.000 1.238 458 K HN 1.191 nan 8.250 nan 0.000 0.492 459 G N -0.137 108.672 108.800 0.016 0.000 2.132 459 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.234 459 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.234 459 G C -0.119 174.819 174.900 0.064 0.000 0.989 459 G CA 0.293 45.422 45.100 0.049 0.000 0.676 459 G HN 0.255 nan 8.290 nan 0.000 0.522 460 R N -0.174 120.350 120.500 0.040 0.000 2.641 460 R HA 0.436 4.776 4.340 -0.001 0.000 0.269 460 R C 0.853 177.189 176.300 0.060 0.000 1.074 460 R CA -0.580 55.544 56.100 0.040 0.000 1.133 460 R CB 0.510 30.816 30.300 0.009 0.000 1.029 460 R HN 0.176 nan 8.270 nan 0.000 0.488 461 V N 5.671 125.631 119.914 0.076 0.000 2.572 461 V HA 0.079 4.199 4.120 -0.001 0.000 0.291 461 V C -1.448 174.616 176.094 -0.050 0.000 1.039 461 V CA -0.996 61.357 62.300 0.089 0.000 1.055 461 V CB 0.744 32.650 31.823 0.139 0.000 0.969 461 V HN 0.675 nan 8.190 nan 0.000 0.482 462 P HA 0.075 nan 4.420 nan 0.000 0.270 462 P C -0.694 176.520 177.300 -0.144 0.000 1.223 462 P CA -0.079 62.812 63.100 -0.348 0.000 0.785 462 P CB 0.102 31.427 31.700 -0.626 0.000 0.923 463 Y N -2.272 117.955 120.300 -0.122 0.000 3.078 463 Y HA -0.160 4.389 4.550 -0.000 0.000 0.202 463 Y C -1.438 174.433 175.900 -0.048 0.000 1.322 463 Y CA -0.215 57.850 58.100 -0.059 0.000 1.118 463 Y CB -2.779 35.636 38.460 -0.075 0.000 1.343 463 Y HN 0.399 nan 8.280 nan 0.000 0.499 464 P HA 0.124 nan 4.420 nan 0.000 0.262 464 P C 1.211 178.532 177.300 0.034 0.000 1.182 464 P CA 1.778 64.898 63.100 0.034 0.000 0.761 464 P CB 1.179 32.886 31.700 0.011 0.000 0.795 465 G N 2.190 111.007 108.800 0.027 0.000 2.179 465 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.260 465 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.260 465 G C 0.069 174.970 174.900 0.001 0.000 0.977 465 G CA 0.049 45.155 45.100 0.011 0.000 0.641 465 G HN 0.510 nan 8.290 nan 0.000 0.533 466 M N 0.873 120.482 119.600 0.014 0.000 2.364 466 M HA 0.587 5.067 4.480 -0.001 0.000 0.334 466 M C 0.760 177.053 176.300 -0.010 0.000 1.107 466 M CA -0.984 54.307 55.300 -0.015 0.000 0.988 466 M CB 2.324 34.908 32.600 -0.028 0.000 1.673 466 M HN 0.319 nan 8.290 nan 0.000 0.441 467 V N 0.367 120.264 119.914 -0.029 0.000 3.134 467 V HA 0.374 4.493 4.120 -0.001 0.000 0.313 467 V C 0.786 176.853 176.094 -0.046 0.000 1.069 467 V CA -0.507 61.782 62.300 -0.019 0.000 1.048 467 V CB 0.719 32.532 31.823 -0.016 0.000 1.119 467 V HN 0.971 nan 8.190 nan 0.000 0.461 468 N N 0.315 118.999 118.700 -0.027 0.000 2.037 468 N HA -0.256 4.483 4.740 -0.001 0.000 0.196 468 N C 1.973 177.436 175.510 -0.079 0.000 1.034 468 N CA 2.123 55.147 53.050 -0.044 0.000 0.861 468 N CB -0.287 38.196 38.487 -0.006 0.000 1.039 468 N HN 0.733 nan 8.380 nan 0.000 0.427 469 R N 1.020 121.483 120.500 -0.061 0.000 2.120 469 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 469 R C 1.999 178.245 176.300 -0.090 0.000 1.123 469 R CA 1.268 57.326 56.100 -0.069 0.000 0.975 469 R CB 0.035 30.306 30.300 -0.049 0.000 0.866 469 R HN 0.200 nan 8.270 nan 0.000 0.446 470 E N -0.286 119.856 120.200 -0.096 0.000 2.107 470 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 470 E C 1.693 178.191 176.600 -0.170 0.000 0.982 470 E CA 1.256 57.587 56.400 -0.116 0.000 0.809 470 E CB -0.041 29.596 29.700 -0.106 0.000 0.756 470 E HN 0.142 nan 8.360 nan 0.000 0.459 471 V N 0.828 120.611 119.914 -0.219 0.000 2.295 471 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 471 V C 2.419 178.340 176.094 -0.289 0.000 1.049 471 V CA 1.698 63.772 62.300 -0.377 0.000 1.024 471 V CB -0.692 30.815 31.823 -0.526 0.000 0.648 471 V HN 0.351 nan 8.190 nan 0.000 0.447 472 L N 0.800 121.899 121.223 -0.207 0.000 2.012 472 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 472 L C 2.093 178.891 176.870 -0.120 0.000 1.073 472 L CA 2.663 57.405 54.840 -0.163 0.000 0.748 472 L CB -0.956 41.021 42.059 -0.137 0.000 0.891 472 L HN 0.460 nan 8.230 nan 0.000 0.431 473 D N -1.731 118.607 120.400 -0.103 0.000 2.097 473 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 473 D C 2.082 178.351 176.300 -0.051 0.000 0.989 473 D CA 1.136 55.094 54.000 -0.070 0.000 0.827 473 D CB 0.051 40.811 40.800 -0.067 0.000 0.966 473 D HN 0.369 nan 8.370 nan 0.000 0.456 474 Q N -0.034 119.724 119.800 -0.072 0.000 2.046 474 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 474 Q C 2.531 178.587 176.000 0.093 0.000 0.975 474 Q CA 0.738 56.531 55.803 -0.018 0.000 0.836 474 Q CB -0.566 28.092 28.738 -0.133 0.000 0.896 474 Q HN 0.292 nan 8.270 nan 0.000 0.428 475 V N 1.760 121.704 119.914 0.050 0.000 2.332 475 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 475 V C 2.183 178.331 176.094 0.089 0.000 1.055 475 V CA 1.672 64.037 62.300 0.108 0.000 1.038 475 V CB -0.393 31.458 31.823 0.046 0.000 0.651 475 V HN 0.300 nan 8.190 nan 0.000 0.450 476 E N -0.256 119.956 120.200 0.021 0.000 2.274 476 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 476 E C 2.257 178.883 176.600 0.043 0.000 0.996 476 E CA 0.597 57.008 56.400 0.018 0.000 0.840 476 E CB -0.176 29.513 29.700 -0.018 0.000 0.772 476 E HN 0.483 nan 8.360 nan 0.000 0.491 477 R N -0.712 119.820 120.500 0.053 0.000 2.310 477 R HA 0.007 4.346 4.340 -0.001 0.000 0.202 477 R C 0.894 177.246 176.300 0.088 0.000 0.933 477 R CA 0.744 56.880 56.100 0.059 0.000 1.054 477 R CB 0.300 30.629 30.300 0.048 0.000 0.985 477 R HN 0.250 nan 8.270 nan 0.000 0.489 478 G N -0.470 108.398 108.800 0.113 0.000 2.184 478 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.206 478 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.206 478 G C -0.253 174.726 174.900 0.132 0.000 0.995 478 G CA -0.030 45.139 45.100 0.115 0.000 0.651 478 G HN 0.383 nan 8.290 nan 0.000 0.511 479 Y N 2.941 123.272 120.300 0.052 0.000 2.511 479 Y HA 0.606 5.156 4.550 -0.001 0.000 0.332 479 Y C 0.485 176.421 175.900 0.060 0.000 1.177 479 Y CA -0.104 58.028 58.100 0.053 0.000 1.422 479 Y CB 0.523 39.008 38.460 0.042 0.000 1.271 479 Y HN 0.182 nan 8.280 nan 0.000 0.550 480 R N 6.166 126.183 120.500 -0.804 0.000 2.725 480 R HA 0.325 4.665 4.340 -0.001 0.000 0.277 480 R C -0.885 174.892 176.300 -0.873 0.000 0.987 480 R CA -1.139 54.588 56.100 -0.623 0.000 0.901 480 R CB 1.791 31.990 30.300 -0.170 0.000 1.207 480 R HN 0.874 nan 8.270 nan 0.000 0.463 481 M N 4.396 123.601 119.600 -0.659 0.000 2.251 481 M HA 0.089 4.568 4.480 -0.001 0.000 0.343 481 M C -1.594 174.684 176.300 -0.036 0.000 1.245 481 M CA -0.659 54.418 55.300 -0.371 0.000 1.061 481 M CB 0.314 32.654 32.600 -0.432 0.000 1.723 481 M HN 0.183 nan 8.290 nan 0.000 0.449 482 P HA 0.033 nan 4.420 nan 0.000 0.275 482 P C -0.692 176.408 177.300 -0.335 0.000 1.266 482 P CA -0.609 62.389 63.100 -0.170 0.000 0.793 482 P CB 0.535 32.167 31.700 -0.113 0.000 1.074 483 C N 2.240 121.106 119.300 -0.723 0.000 2.651 483 C HA 0.238 4.697 4.460 -0.001 0.000 0.410 483 C C -1.924 172.948 174.990 -0.196 0.000 1.372 483 C CA -1.058 57.619 59.018 -0.569 0.000 1.707 483 C CB -1.643 25.789 27.740 -0.513 0.000 2.501 483 C HN 0.405 nan 8.230 nan 0.000 0.598 484 P HA 0.245 nan 4.420 nan 0.000 0.269 484 P C -2.520 174.762 177.300 -0.030 0.000 1.215 484 P CA -0.624 62.450 63.100 -0.043 0.000 0.780 484 P CB -0.054 31.636 31.700 -0.016 0.000 0.898 485 P HA -0.023 nan 4.420 nan 0.000 0.264 485 P C 0.035 177.343 177.300 0.014 0.000 1.193 485 P CA 0.704 63.800 63.100 -0.007 0.000 0.763 485 P CB 0.050 31.746 31.700 -0.006 0.000 0.810 486 E N -1.582 118.634 120.200 0.026 0.000 3.799 486 E HA -0.255 4.094 4.350 -0.001 0.000 0.320 486 E C -0.069 176.584 176.600 0.089 0.000 0.760 486 E CA 0.308 56.742 56.400 0.057 0.000 1.153 486 E CB -1.644 28.093 29.700 0.061 0.000 1.589 486 E HN 0.483 nan 8.360 nan 0.000 0.448 487 C N 1.759 121.096 119.300 0.063 0.000 2.394 487 C HA 0.386 4.845 4.460 -0.001 0.000 0.362 487 C C -2.096 172.950 174.990 0.093 0.000 1.268 487 C CA -1.810 57.254 59.018 0.077 0.000 1.828 487 C CB -0.172 27.593 27.740 0.041 0.000 2.442 487 C HN 0.019 nan 8.230 nan 0.000 0.549 488 P HA 0.109 nan 4.420 nan 0.000 0.268 488 P C 0.515 177.896 177.300 0.136 0.000 1.205 488 P CA 0.424 63.615 63.100 0.152 0.000 0.771 488 P CB 0.549 32.383 31.700 0.224 0.000 0.858 489 E N 1.943 122.208 120.200 0.108 0.000 2.171 489 E HA -0.208 4.142 4.350 -0.001 0.000 0.197 489 E C 1.715 178.397 176.600 0.135 0.000 0.997 489 E CA 2.062 58.529 56.400 0.113 0.000 0.810 489 E CB -0.492 29.254 29.700 0.078 0.000 0.738 489 E HN 0.487 nan 8.360 nan 0.000 0.467 490 S N -0.419 115.372 115.700 0.152 0.000 2.399 490 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 490 S C 2.067 176.815 174.600 0.246 0.000 1.022 490 S CA 0.888 59.210 58.200 0.203 0.000 0.983 490 S CB -0.370 62.963 63.200 0.222 0.000 0.803 490 S HN 0.316 nan 8.310 nan 0.000 0.480 491 L N 0.566 121.922 121.223 0.222 0.000 2.131 491 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 491 L C 2.974 179.814 176.870 -0.051 0.000 1.087 491 L CA 1.537 56.420 54.840 0.073 0.000 0.767 491 L CB -0.488 41.550 42.059 -0.036 0.000 0.917 491 L HN 0.542 nan 8.230 nan 0.000 0.441 492 H N -0.239 118.783 119.070 -0.079 0.000 2.423 492 H HA -0.168 4.388 4.556 -0.001 0.000 0.297 492 H C 1.391 176.600 175.328 -0.198 0.000 1.075 492 H CA 1.473 57.433 56.048 -0.146 0.000 1.342 492 H CB 0.351 30.069 29.762 -0.074 0.000 1.395 492 H HN 0.352 nan 8.280 nan 0.000 0.530 493 D N 0.800 121.089 120.400 -0.185 0.000 2.144 493 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 493 D C 2.364 178.452 176.300 -0.354 0.000 0.984 493 D CA 0.452 54.313 54.000 -0.230 0.000 0.834 493 D CB -0.257 40.499 40.800 -0.072 0.000 0.955 493 D HN 0.315 nan 8.370 nan 0.000 0.465 494 L N 0.284 121.294 121.223 -0.356 0.000 2.056 494 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 494 L C 2.279 178.797 176.870 -0.586 0.000 1.078 494 L CA 1.380 55.942 54.840 -0.463 0.000 0.749 494 L CB -0.354 41.408 42.059 -0.494 0.000 0.901 494 L HN -0.032 nan 8.230 nan 0.000 0.433 495 M N -1.914 117.242 119.600 -0.738 0.000 2.080 495 M HA -0.303 4.177 4.480 -0.001 0.000 0.260 495 M C 2.403 177.727 176.300 -1.626 0.000 1.068 495 M CA 2.016 56.551 55.300 -1.274 0.000 1.109 495 M CB -0.868 30.912 32.600 -1.366 0.000 1.342 495 M HN 0.366 nan 8.290 nan 0.000 0.405 496 C N 0.242 118.884 119.300 -1.096 0.000 2.422 496 C HA -0.145 4.315 4.460 -0.001 0.000 0.279 496 C C 2.684 177.409 174.990 -0.441 0.000 1.305 496 C CA 0.845 59.490 59.018 -0.622 0.000 1.757 496 C CB -1.156 26.333 27.740 -0.419 0.000 1.962 496 C HN 0.567 nan 8.230 nan 0.000 0.499 497 Q N -0.802 118.726 119.800 -0.454 0.000 2.119 497 Q HA -0.183 4.157 4.340 -0.001 0.000 0.201 497 Q C 2.293 178.097 176.000 -0.328 0.000 0.972 497 Q CA 1.690 57.295 55.803 -0.329 0.000 0.847 497 Q CB -0.271 28.269 28.738 -0.329 0.000 0.903 497 Q HN 0.706 nan 8.270 nan 0.000 0.433 498 C N -0.494 118.515 119.300 -0.485 0.000 2.432 498 C HA -0.103 4.357 4.460 -0.001 0.000 0.282 498 C C 1.242 176.044 174.990 -0.313 0.000 1.388 498 C CA 0.065 58.835 59.018 -0.412 0.000 1.777 498 C CB -0.795 26.628 27.740 -0.529 0.000 1.882 498 C HN 0.618 nan 8.230 nan 0.000 0.520 499 W N 1.128 122.136 121.300 -0.488 0.000 3.194 499 W HA 0.308 4.967 4.660 -0.001 0.000 0.408 499 W C 0.535 176.906 176.519 -0.247 0.000 1.072 499 W CA -0.780 56.069 57.345 -0.826 0.000 1.953 499 W CB -0.894 27.924 29.460 -1.070 0.000 1.091 499 W HN 0.180 nan 8.180 nan 0.000 0.699 500 R N 1.330 121.887 120.500 0.095 0.000 2.570 500 R HA -0.019 4.320 4.340 -0.001 0.000 0.277 500 R C 1.566 178.029 176.300 0.271 0.000 1.039 500 R CA 0.003 56.179 56.100 0.127 0.000 1.065 500 R CB 0.740 31.062 30.300 0.037 0.000 0.964 500 R HN 0.141 nan 8.270 nan 0.000 0.428 501 K N 1.855 122.390 120.400 0.225 0.000 2.063 501 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 501 K C -0.395 176.286 176.600 0.135 0.000 1.048 501 K CA 1.535 57.947 56.287 0.208 0.000 0.928 501 K CB 0.213 32.791 32.500 0.131 0.000 0.713 501 K HN 0.445 nan 8.250 nan 0.000 0.442 502 E N 0.924 121.178 120.200 0.092 0.000 2.166 502 E HA 0.048 4.397 4.350 -0.001 0.000 0.279 502 E C -1.999 174.636 176.600 0.058 0.000 1.095 502 E CA -1.826 54.605 56.400 0.052 0.000 0.888 502 E CB 1.243 30.958 29.700 0.025 0.000 1.041 502 E HN 0.120 nan 8.360 nan 0.000 0.414 503 P HA -0.209 nan 4.420 nan 0.000 0.216 503 P C 0.716 178.027 177.300 0.019 0.000 1.153 503 P CA 1.119 64.249 63.100 0.051 0.000 0.858 503 P CB 0.336 32.051 31.700 0.025 0.000 0.789 504 E N -0.663 119.538 120.200 0.001 0.000 2.418 504 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 504 E C 1.433 178.010 176.600 -0.039 0.000 1.026 504 E CA 0.743 57.132 56.400 -0.019 0.000 0.862 504 E CB -0.397 29.293 29.700 -0.017 0.000 0.799 504 E HN 0.372 nan 8.360 nan 0.000 0.518 505 E N 0.422 120.603 120.200 -0.032 0.000 2.478 505 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 505 E C 0.319 176.865 176.600 -0.091 0.000 1.045 505 E CA 0.082 56.448 56.400 -0.057 0.000 0.868 505 E CB 0.100 29.779 29.700 -0.036 0.000 0.885 505 E HN 0.078 nan 8.360 nan 0.000 0.505 506 R N 1.636 122.090 120.500 -0.078 0.000 2.490 506 R HA 0.172 4.512 4.340 -0.001 0.000 0.278 506 R C -2.106 174.080 176.300 -0.191 0.000 1.069 506 R CA -1.443 54.584 56.100 -0.121 0.000 1.080 506 R CB 0.291 30.557 30.300 -0.055 0.000 1.030 506 R HN -0.033 nan 8.270 nan 0.000 0.491 507 P HA -0.001 nan 4.420 nan 0.000 0.272 507 P C -0.572 176.568 177.300 -0.266 0.000 1.240 507 P CA -0.297 62.610 63.100 -0.322 0.000 0.791 507 P CB 0.638 32.112 31.700 -0.377 0.000 0.978 508 T N -2.121 112.328 114.554 -0.175 0.000 2.874 508 T HA 0.254 4.604 4.350 -0.001 0.000 0.281 508 T C 0.992 175.611 174.700 -0.135 0.000 0.994 508 T CA -0.285 61.739 62.100 -0.126 0.000 1.015 508 T CB 0.039 68.906 68.868 -0.002 0.000 1.028 508 T HN 0.104 nan 8.240 nan 0.000 0.523 509 F N 0.048 119.971 119.950 -0.044 0.000 2.325 509 F HA 0.115 4.642 4.527 -0.001 0.000 0.299 509 F C 2.558 178.322 175.800 -0.059 0.000 1.090 509 F CA 1.027 58.956 58.000 -0.119 0.000 1.392 509 F CB -0.447 38.470 39.000 -0.138 0.000 1.053 509 F HN 0.845 nan 8.300 nan 0.000 0.521 510 E N -0.564 119.735 120.200 0.165 0.000 2.077 510 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 510 E C 2.210 178.883 176.600 0.123 0.000 0.989 510 E CA 1.390 57.865 56.400 0.124 0.000 0.800 510 E CB -0.427 29.338 29.700 0.109 0.000 0.746 510 E HN 0.513 nan 8.360 nan 0.000 0.452 511 Y N 1.090 121.395 120.300 0.007 0.000 2.200 511 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 511 Y C 1.978 177.899 175.900 0.035 0.000 1.137 511 Y CA 1.552 59.659 58.100 0.012 0.000 1.163 511 Y CB -0.189 38.247 38.460 -0.039 0.000 0.988 511 Y HN 0.017 nan 8.280 nan 0.000 0.518 512 L N 0.300 121.581 121.223 0.096 0.000 2.012 512 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 512 L C 2.745 179.636 176.870 0.035 0.000 1.073 512 L CA 2.035 56.880 54.840 0.007 0.000 0.748 512 L CB -0.755 41.218 42.059 -0.143 0.000 0.891 512 L HN 0.343 nan 8.230 nan 0.000 0.431 513 Q N -0.036 119.784 119.800 0.033 0.000 2.050 513 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 513 Q C 2.283 178.307 176.000 0.041 0.000 0.980 513 Q CA 1.917 57.751 55.803 0.051 0.000 0.840 513 Q CB -0.089 28.682 28.738 0.054 0.000 0.898 513 Q HN 0.523 nan 8.270 nan 0.000 0.424 514 A N 0.274 123.096 122.820 0.002 0.000 1.902 514 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 514 A C 1.862 179.413 177.584 -0.054 0.000 1.181 514 A CA 1.321 53.340 52.037 -0.030 0.000 0.623 514 A CB -1.015 17.954 19.000 -0.052 0.000 0.818 514 A HN 0.616 nan 8.150 nan 0.000 0.443 515 F N 0.559 120.341 119.950 -0.280 0.000 2.102 515 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 515 F C 1.877 177.641 175.800 -0.060 0.000 1.105 515 F CA 1.893 59.739 58.000 -0.257 0.000 1.239 515 F CB -0.204 38.536 39.000 -0.433 0.000 0.991 515 F HN 0.139 nan 8.300 nan 0.000 0.474 516 L N -0.195 121.138 121.223 0.184 0.000 2.109 516 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 516 L C 2.317 179.225 176.870 0.064 0.000 1.086 516 L CA 1.280 56.190 54.840 0.118 0.000 0.760 516 L CB -0.744 41.419 42.059 0.173 0.000 0.910 516 L HN 0.132 nan 8.230 nan 0.000 0.437 517 E N 0.175 120.405 120.200 0.051 0.000 2.110 517 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 517 E C 0.959 177.580 176.600 0.034 0.000 0.988 517 E CA 1.254 57.685 56.400 0.052 0.000 0.804 517 E CB 0.056 29.779 29.700 0.038 0.000 0.745 517 E HN 0.452 nan 8.360 nan 0.000 0.458 518 D N -0.911 119.467 120.400 -0.037 0.000 2.349 518 D HA -0.031 4.609 4.640 -0.001 0.000 0.214 518 D C 0.996 177.202 176.300 -0.155 0.000 1.063 518 D CA -0.049 53.904 54.000 -0.078 0.000 0.847 518 D CB -0.091 40.637 40.800 -0.119 0.000 0.933 518 D HN 0.143 nan 8.370 nan 0.000 0.513 519 Y N 0.851 120.940 120.300 -0.352 0.000 2.062 519 Y HA -0.343 4.207 4.550 -0.001 0.000 0.276 519 Y C 1.480 177.049 175.900 -0.552 0.000 1.189 519 Y CA 1.784 59.533 58.100 -0.585 0.000 1.130 519 Y CB -0.469 37.600 38.460 -0.652 0.000 0.959 519 Y HN -0.057 nan 8.280 nan 0.000 0.499 520 F N -1.245 118.626 119.950 -0.132 0.000 2.604 520 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 520 F C 2.136 177.848 175.800 -0.147 0.000 1.131 520 F CA 1.439 59.341 58.000 -0.162 0.000 1.457 520 F CB -0.366 38.600 39.000 -0.057 0.000 1.095 520 F HN -0.001 nan 8.300 nan 0.000 0.574 521 T N -2.514 112.012 114.554 -0.047 0.000 3.071 521 T HA -0.005 4.345 4.350 -0.001 0.000 0.239 521 T C 2.070 176.695 174.700 -0.125 0.000 0.997 521 T CA 0.890 62.960 62.100 -0.049 0.000 1.134 521 T CB -0.038 68.818 68.868 -0.020 0.000 0.928 521 T HN 0.017 nan 8.240 nan 0.000 0.453 522 S N 1.174 116.758 115.700 -0.192 0.000 2.406 522 S HA 0.010 4.480 4.470 -0.001 0.000 0.224 522 S C 2.088 176.517 174.600 -0.285 0.000 1.030 522 S CA 0.977 59.050 58.200 -0.211 0.000 0.958 522 S CB -0.133 62.944 63.200 -0.206 0.000 0.811 522 S HN 0.471 nan 8.310 nan 0.000 0.489 523 T N 0.672 114.936 114.554 -0.484 0.000 3.071 523 T HA 0.188 4.538 4.350 -0.001 0.000 0.239 523 T C 0.416 174.793 174.700 -0.538 0.000 0.997 523 T CA 0.388 62.161 62.100 -0.546 0.000 1.134 523 T CB 0.146 68.536 68.868 -0.797 0.000 0.928 523 T HN 0.055 nan 8.240 nan 0.000 0.453 524 E N 1.735 121.488 120.200 -0.746 0.000 3.406 524 E HA 0.208 4.558 4.350 -0.001 0.000 0.210 524 E C -1.996 174.496 176.600 -0.180 0.000 1.167 524 E CA -1.763 54.366 56.400 -0.451 0.000 1.132 524 E CB 1.202 30.561 29.700 -0.568 0.000 1.309 524 E HN 0.318 nan 8.360 nan 0.000 0.424 525 P HA -0.116 nan 4.420 nan 0.000 0.226 525 P C 0.624 177.960 177.300 0.060 0.000 1.153 525 P CA 0.874 63.971 63.100 -0.006 0.000 0.777 525 P CB 0.509 32.188 31.700 -0.035 0.000 0.794 526 Q N -1.370 118.460 119.800 0.049 0.000 2.246 526 Q HA 0.056 4.395 4.340 -0.001 0.000 0.202 526 Q C 0.232 176.289 176.000 0.095 0.000 0.883 526 Q CA -0.623 55.213 55.803 0.055 0.000 0.952 526 Q CB -0.276 28.473 28.738 0.018 0.000 1.078 526 Q HN 0.293 nan 8.270 nan 0.000 0.493 527 Y N 2.190 122.531 120.300 0.068 0.000 2.805 527 Y HA -0.125 4.425 4.550 -0.001 0.000 0.337 527 Y C -0.267 175.695 175.900 0.104 0.000 1.252 527 Y CA 0.561 58.740 58.100 0.132 0.000 1.515 527 Y CB 0.507 39.159 38.460 0.319 0.000 1.305 527 Y HN 0.002 nan 8.280 nan 0.000 0.600 528 Q N 6.959 126.234 119.800 -0.875 0.000 2.305 528 Q HA 0.347 4.686 4.340 -0.001 0.000 0.271 528 Q C -2.586 172.854 176.000 -0.933 0.000 1.046 528 Q CA -2.094 53.278 55.803 -0.718 0.000 0.798 528 Q CB 1.884 30.445 28.738 -0.294 0.000 1.286 528 Q HN 0.604 nan 8.270 nan 0.000 0.435 529 P HA 0.148 nan 4.420 nan 0.000 0.266 529 P C -0.154 177.071 177.300 -0.125 0.000 1.195 529 P CA 0.231 63.193 63.100 -0.231 0.000 0.768 529 P CB 0.724 32.392 31.700 -0.054 0.000 0.838 530 G N 1.085 109.873 108.800 -0.020 0.000 3.135 530 G HA2 0.154 4.114 3.960 -0.001 0.000 0.159 530 G HA3 0.154 4.114 3.960 -0.001 0.000 0.159 530 G C 0.423 175.335 174.900 0.019 0.000 1.244 530 G CA -0.195 44.903 45.100 -0.004 0.000 0.965 530 G HN 0.326 nan 8.290 nan 0.000 0.599 531 E N -0.041 120.170 120.200 0.018 0.000 2.122 531 E HA 0.001 4.351 4.350 -0.001 0.000 0.190 531 E C 1.593 178.205 176.600 0.019 0.000 0.977 531 E CA 0.751 57.161 56.400 0.016 0.000 0.820 531 E CB 0.189 29.893 29.700 0.006 0.000 0.770 531 E HN 0.411 nan 8.360 nan 0.000 0.462 532 N N -0.839 117.877 118.700 0.027 0.000 2.419 532 N HA 0.054 4.794 4.740 -0.001 0.000 0.216 532 N C 0.215 175.756 175.510 0.051 0.000 1.118 532 N CA -0.002 53.060 53.050 0.021 0.000 0.850 532 N CB 1.173 39.663 38.487 0.005 0.000 1.292 532 N HN 0.004 nan 8.380 nan 0.000 0.467 533 L N 0.000 121.276 121.223 0.089 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.931 54.840 0.151 0.000 0.813 533 L CB 0.000 42.147 42.059 0.146 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502