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 3byi_1_A DATA FIRST_RESID 261 DATA SEQUENCE MRPSLKTLQE KGLIKDQIFG SHLHKVCERE NSTVPWFVKQ CIEAVEKRGL DATA SEQUENCE DVDGIYRVSG NLATIQKLRF IVNQEEKLNL DDSQWEDIHV VTGALKMFFR DATA SEQUENCE ELPEPLFPYS FFEQFVEAIK KQDNNTRIEA VKSLVQKLPP PNRDTMKVLF DATA SEQUENCE GHLTKIVAKA SKNLMSTQSL GIVFGPTLLR AENETGNMAI HMVYQNQIAE DATA SEQUENCE LMLSEYSKIF G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 261 M C 0.000 176.302 176.300 0.003 0.000 1.140 261 M CA 0.000 55.301 55.300 0.002 0.000 0.988 261 M CB 0.000 32.602 32.600 0.002 0.000 1.302 262 R N 2.697 123.199 120.500 0.003 0.000 2.357 262 R HA 0.771 5.112 4.340 0.002 0.000 0.296 262 R C -1.897 174.407 176.300 0.007 0.000 1.052 262 R CA -1.249 54.853 56.100 0.004 0.000 0.988 262 R CB 1.328 31.630 30.300 0.002 0.000 1.025 262 R HN 0.704 nan 8.270 nan 0.000 0.469 263 P HA 0.021 nan 4.420 nan 0.000 0.272 263 P C -0.336 176.973 177.300 0.015 0.000 1.223 263 P CA -0.392 62.715 63.100 0.012 0.000 0.784 263 P CB 0.951 32.660 31.700 0.015 0.000 0.923 264 S N 1.078 116.786 115.700 0.015 0.000 2.617 264 S HA 0.028 4.499 4.470 0.002 0.000 0.259 264 S C 1.170 175.783 174.600 0.022 0.000 1.301 264 S CA -0.536 57.674 58.200 0.016 0.000 0.984 264 S CB 0.145 63.354 63.200 0.014 0.000 0.954 264 S HN 0.380 nan 8.310 nan 0.000 0.572 265 L N 1.616 122.853 121.223 0.023 0.000 2.056 265 L HA 0.093 4.434 4.340 0.002 0.000 0.207 265 L C 2.918 179.802 176.870 0.023 0.000 1.078 265 L CA 2.621 57.478 54.840 0.028 0.000 0.749 265 L CB -1.756 40.320 42.059 0.029 0.000 0.901 265 L HN 0.990 nan 8.230 nan 0.000 0.433 266 K N -1.199 119.212 120.400 0.019 0.000 2.001 266 K HA -0.202 4.119 4.320 0.002 0.000 0.214 266 K C 2.021 178.630 176.600 0.015 0.000 1.050 266 K CA 2.456 58.752 56.287 0.016 0.000 0.934 266 K CB -1.974 30.534 32.500 0.013 0.000 0.718 266 K HN 0.530 nan 8.250 nan 0.000 0.443 267 T N 1.417 115.981 114.554 0.015 0.000 2.597 267 T HA -0.150 4.201 4.350 0.002 0.000 0.267 267 T C 2.076 176.787 174.700 0.018 0.000 1.053 267 T CA 1.733 63.843 62.100 0.015 0.000 1.165 267 T CB -0.398 68.479 68.868 0.015 0.000 0.863 267 T HN 0.369 nan 8.240 nan 0.000 0.427 268 L N 0.503 121.740 121.223 0.023 0.000 2.127 268 L HA -0.170 4.171 4.340 0.002 0.000 0.211 268 L C 2.894 179.778 176.870 0.024 0.000 1.089 268 L CA 1.410 56.268 54.840 0.030 0.000 0.757 268 L CB -0.502 41.584 42.059 0.045 0.000 0.899 268 L HN 0.345 nan 8.230 nan 0.000 0.434 269 Q N -0.777 119.034 119.800 0.018 0.000 2.083 269 Q HA -0.156 4.185 4.340 0.002 0.000 0.198 269 Q C 2.201 178.206 176.000 0.008 0.000 0.969 269 Q CA 0.971 56.780 55.803 0.010 0.000 0.838 269 Q CB 0.100 28.843 28.738 0.009 0.000 0.900 269 Q HN 0.412 nan 8.270 nan 0.000 0.436 270 E N 1.217 121.423 120.200 0.010 0.000 2.005 270 E HA -0.194 4.157 4.350 0.002 0.000 0.198 270 E C 1.859 178.464 176.600 0.009 0.000 1.010 270 E CA 1.170 57.575 56.400 0.009 0.000 0.825 270 E CB -0.215 29.491 29.700 0.010 0.000 0.769 270 E HN 0.254 nan 8.360 nan 0.000 0.456 271 K N -0.700 119.706 120.400 0.011 0.000 2.189 271 K HA -0.207 4.114 4.320 0.002 0.000 0.207 271 K C 1.343 177.949 176.600 0.010 0.000 1.046 271 K CA 1.208 57.502 56.287 0.011 0.000 0.928 271 K CB -0.169 32.340 32.500 0.015 0.000 0.720 271 K HN 0.427 nan 8.250 nan 0.000 0.458 272 G N -1.706 107.100 108.800 0.009 0.000 2.179 272 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 272 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 272 G C 0.943 175.847 174.900 0.006 0.000 0.990 272 G CA 0.310 45.412 45.100 0.004 0.000 0.646 272 G HN 0.280 nan 8.290 nan 0.000 0.517 273 L N -0.268 120.966 121.223 0.018 0.000 2.131 273 L HA 0.674 5.015 4.340 0.002 0.000 0.206 273 L C 1.473 178.367 176.870 0.040 0.000 1.087 273 L CA 1.948 56.810 54.840 0.037 0.000 0.767 273 L CB -0.340 41.750 42.059 0.051 0.000 0.917 273 L HN 0.442 nan 8.230 nan 0.000 0.441 274 I N -0.601 119.983 120.570 0.023 0.000 2.420 274 I HA 0.223 4.394 4.170 0.002 0.000 0.282 274 I C 0.899 176.982 176.117 -0.056 0.000 1.019 274 I CA -0.383 60.909 61.300 -0.013 0.000 1.130 274 I CB 1.455 39.490 38.000 0.059 0.000 1.262 274 I HN 0.222 nan 8.210 nan 0.000 0.454 275 K N 2.371 122.701 120.400 -0.117 0.000 2.062 275 K HA -0.089 4.232 4.320 0.002 0.000 0.205 275 K C 0.186 176.744 176.600 -0.070 0.000 1.051 275 K CA 0.802 57.036 56.287 -0.088 0.000 0.941 275 K CB 0.083 32.519 32.500 -0.107 0.000 0.719 275 K HN 0.584 nan 8.250 nan 0.000 0.440 276 D N 0.359 120.697 120.400 -0.103 0.000 2.708 276 D HA -0.197 4.444 4.640 0.002 0.000 0.236 276 D C 0.766 177.058 176.300 -0.013 0.000 1.146 276 D CA 0.773 54.741 54.000 -0.054 0.000 0.662 276 D CB -0.634 40.157 40.800 -0.016 0.000 1.059 276 D HN 0.214 nan 8.370 nan 0.000 0.428 277 Q N -0.422 119.362 119.800 -0.027 0.000 2.083 277 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 277 Q C 2.091 178.117 176.000 0.044 0.000 0.969 277 Q CA 1.104 56.908 55.803 0.002 0.000 0.838 277 Q CB 0.213 28.940 28.738 -0.018 0.000 0.900 277 Q HN 0.487 nan 8.270 nan 0.000 0.436 278 I N -1.408 119.215 120.570 0.088 0.000 2.899 278 I HA 0.092 4.263 4.170 0.002 0.000 0.257 278 I C 0.136 176.345 176.117 0.153 0.000 1.115 278 I CA 0.211 61.590 61.300 0.132 0.000 1.451 278 I CB -0.862 37.218 38.000 0.133 0.000 1.251 278 I HN -0.021 nan 8.210 nan 0.000 0.456 279 F N 1.846 121.785 119.950 -0.018 0.000 2.484 279 F HA 0.459 4.987 4.527 0.002 0.000 0.360 279 F C 1.555 177.313 175.800 -0.071 0.000 1.101 279 F CA 0.818 58.794 58.000 -0.040 0.000 1.251 279 F CB 0.468 39.442 39.000 -0.044 0.000 1.132 279 F HN 0.388 nan 8.300 nan 0.000 0.570 280 G N 1.754 110.547 108.800 -0.011 0.000 2.176 280 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 280 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 280 G C 0.164 175.042 174.900 -0.037 0.000 0.979 280 G CA 0.090 45.177 45.100 -0.023 0.000 0.641 280 G HN 0.665 nan 8.290 nan 0.000 0.530 281 S N 0.665 116.336 115.700 -0.049 0.000 2.585 281 S HA 0.506 4.977 4.470 0.002 0.000 0.277 281 S C 0.238 174.811 174.600 -0.046 0.000 1.241 281 S CA -0.643 57.553 58.200 -0.007 0.000 1.041 281 S CB 1.093 64.311 63.200 0.031 0.000 0.987 281 S HN 0.387 nan 8.310 nan 0.000 0.512 282 H N 1.804 120.837 119.070 -0.062 0.000 3.038 282 H HA -0.021 4.536 4.556 0.002 0.000 0.338 282 H C 1.123 176.427 175.328 -0.040 0.000 1.041 282 H CA 0.074 56.073 56.048 -0.082 0.000 1.394 282 H CB 0.476 30.192 29.762 -0.077 0.000 1.357 282 H HN 0.547 nan 8.280 nan 0.000 0.600 283 L N 5.467 126.542 121.223 -0.246 0.000 2.089 283 L HA -0.256 4.085 4.340 0.002 0.000 0.213 283 L C 2.113 179.173 176.870 0.316 0.000 1.079 283 L CA 1.928 56.787 54.840 0.032 0.000 0.758 283 L CB -0.709 41.352 42.059 0.003 0.000 0.891 283 L HN 0.716 nan 8.230 nan 0.000 0.433 284 H N -1.211 118.065 119.070 0.344 0.000 2.423 284 H HA -0.074 4.483 4.556 0.002 0.000 0.297 284 H C 1.894 177.295 175.328 0.122 0.000 1.075 284 H CA 0.938 57.118 56.048 0.220 0.000 1.342 284 H CB 0.199 30.075 29.762 0.190 0.000 1.395 284 H HN 0.380 nan 8.280 nan 0.000 0.530 285 K N 0.615 121.173 120.400 0.263 0.000 2.116 285 K HA -0.045 4.276 4.320 0.002 0.000 0.203 285 K C 2.258 178.930 176.600 0.119 0.000 1.052 285 K CA 0.623 56.999 56.287 0.147 0.000 0.952 285 K CB 0.004 32.575 32.500 0.118 0.000 0.729 285 K HN 0.063 nan 8.250 nan 0.000 0.446 286 V N 1.276 121.268 119.914 0.129 0.000 2.295 286 V HA -0.307 3.814 4.120 0.002 0.000 0.246 286 V C 2.468 178.622 176.094 0.099 0.000 1.049 286 V CA 1.597 63.966 62.300 0.114 0.000 1.024 286 V CB -0.475 31.436 31.823 0.147 0.000 0.648 286 V HN 0.372 nan 8.190 nan 0.000 0.447 287 C N -0.557 118.800 119.300 0.095 0.000 2.457 287 C HA -0.073 4.388 4.460 0.002 0.000 0.278 287 C C 2.794 177.811 174.990 0.044 0.000 1.309 287 C CA 1.003 60.050 59.018 0.049 0.000 1.735 287 C CB -0.600 27.157 27.740 0.027 0.000 1.992 287 C HN 0.655 nan 8.230 nan 0.000 0.493 288 E N 1.084 121.319 120.200 0.058 0.000 2.072 288 E HA -0.175 4.176 4.350 0.002 0.000 0.191 288 E C 2.366 178.996 176.600 0.051 0.000 0.985 288 E CA 1.133 57.560 56.400 0.045 0.000 0.801 288 E CB -0.299 29.432 29.700 0.051 0.000 0.750 288 E HN 0.474 nan 8.360 nan 0.000 0.452 289 R N 0.243 120.781 120.500 0.062 0.000 2.096 289 R HA -0.125 4.216 4.340 0.002 0.000 0.235 289 R C 1.516 177.863 176.300 0.078 0.000 1.127 289 R CA 1.768 57.905 56.100 0.063 0.000 0.968 289 R CB -0.034 30.305 30.300 0.064 0.000 0.861 289 R HN 0.240 nan 8.270 nan 0.000 0.440 290 E N -0.326 119.935 120.200 0.103 0.000 2.478 290 E HA -0.030 4.321 4.350 0.002 0.000 0.194 290 E C -0.155 176.526 176.600 0.135 0.000 1.045 290 E CA -0.046 56.451 56.400 0.161 0.000 0.868 290 E CB 0.136 29.982 29.700 0.244 0.000 0.885 290 E HN 0.271 nan 8.360 nan 0.000 0.505 291 N N 0.934 119.679 118.700 0.075 0.000 2.756 291 N HA -0.161 4.580 4.740 0.002 0.000 0.248 291 N C -1.437 174.087 175.510 0.023 0.000 1.062 291 N CA 0.847 53.926 53.050 0.048 0.000 0.696 291 N CB -0.933 37.588 38.487 0.058 0.000 0.946 291 N HN 0.278 nan 8.380 nan 0.000 0.548 292 S N -3.043 112.649 115.700 -0.012 0.000 2.704 292 S HA 0.768 5.239 4.470 0.002 0.000 0.296 292 S C 0.945 175.493 174.600 -0.086 0.000 1.138 292 S CA 0.078 58.225 58.200 -0.088 0.000 0.875 292 S CB 1.682 64.766 63.200 -0.194 0.000 1.151 292 S HN 0.387 nan 8.310 nan 0.000 0.500 293 T N -2.338 112.146 114.554 -0.116 0.000 3.040 293 T HA 0.390 4.741 4.350 0.002 0.000 0.266 293 T C -0.122 174.516 174.700 -0.103 0.000 1.005 293 T CA -0.073 61.971 62.100 -0.094 0.000 0.906 293 T CB -0.163 68.657 68.868 -0.080 0.000 1.082 293 T HN 0.570 nan 8.240 nan 0.000 0.531 294 V N 2.627 122.437 119.914 -0.174 0.000 2.525 294 V HA 0.478 4.599 4.120 0.002 0.000 0.299 294 V C -2.849 173.077 176.094 -0.281 0.000 1.034 294 V CA -2.486 59.699 62.300 -0.192 0.000 0.863 294 V CB 1.987 33.674 31.823 -0.227 0.000 0.999 294 V HN 0.043 nan 8.190 nan 0.000 0.423 295 P HA 0.067 nan 4.420 nan 0.000 0.265 295 P C 0.219 177.362 177.300 -0.262 0.000 1.193 295 P CA 0.171 63.150 63.100 -0.202 0.000 0.765 295 P CB 0.454 32.031 31.700 -0.205 0.000 0.823 296 W N 2.119 123.360 121.300 -0.099 0.000 2.305 296 W HA -0.224 4.437 4.660 0.002 0.000 0.308 296 W C 2.092 178.539 176.519 -0.120 0.000 1.226 296 W CA 0.608 57.899 57.345 -0.090 0.000 1.253 296 W CB -0.818 28.613 29.460 -0.048 0.000 1.146 296 W HN 0.388 nan 8.180 nan 0.000 0.507 297 F N 0.185 120.073 119.950 -0.104 0.000 2.171 297 F HA -0.193 4.335 4.527 0.002 0.000 0.300 297 F C 2.048 177.648 175.800 -0.333 0.000 1.090 297 F CA 1.541 59.391 58.000 -0.249 0.000 1.293 297 F CB -0.824 37.922 39.000 -0.423 0.000 1.013 297 F HN -0.310 nan 8.300 nan 0.000 0.486 298 V N 0.706 120.324 119.914 -0.494 0.000 2.343 298 V HA -0.306 3.815 4.120 0.002 0.000 0.247 298 V C 2.358 178.247 176.094 -0.341 0.000 1.051 298 V CA 2.237 64.257 62.300 -0.467 0.000 1.036 298 V CB -0.665 30.962 31.823 -0.325 0.000 0.654 298 V HN 0.273 nan 8.190 nan 0.000 0.451 299 K N -0.581 119.665 120.400 -0.257 0.000 2.103 299 K HA -0.149 4.172 4.320 0.002 0.000 0.204 299 K C 2.287 178.794 176.600 -0.155 0.000 1.052 299 K CA 1.095 57.265 56.287 -0.195 0.000 0.945 299 K CB -0.172 32.217 32.500 -0.185 0.000 0.722 299 K HN 0.493 nan 8.250 nan 0.000 0.443 300 Q N 0.244 119.962 119.800 -0.136 0.000 2.084 300 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 300 Q C 2.342 178.189 176.000 -0.256 0.000 0.978 300 Q CA 1.441 57.158 55.803 -0.143 0.000 0.844 300 Q CB -0.140 28.524 28.738 -0.123 0.000 0.898 300 Q HN 0.384 nan 8.270 nan 0.000 0.426 301 C N 0.142 119.179 119.300 -0.439 0.000 2.453 301 C HA -0.122 4.339 4.460 0.002 0.000 0.277 301 C C 2.568 177.384 174.990 -0.290 0.000 1.262 301 C CA 0.350 59.120 59.018 -0.414 0.000 1.718 301 C CB -0.894 26.505 27.740 -0.569 0.000 2.031 301 C HN 0.499 nan 8.230 nan 0.000 0.480 302 I N 0.770 121.128 120.570 -0.353 0.000 2.151 302 I HA -0.284 3.887 4.170 0.002 0.000 0.243 302 I C 2.747 178.676 176.117 -0.314 0.000 1.080 302 I CA 1.989 62.975 61.300 -0.523 0.000 1.339 302 I CB -0.629 37.047 38.000 -0.541 0.000 1.039 302 I HN 0.505 nan 8.210 nan 0.000 0.409 303 E N 1.165 121.249 120.200 -0.193 0.000 2.051 303 E HA -0.264 4.087 4.350 0.002 0.000 0.192 303 E C 2.246 178.807 176.600 -0.066 0.000 0.991 303 E CA 1.467 57.809 56.400 -0.098 0.000 0.799 303 E CB -0.037 29.626 29.700 -0.061 0.000 0.748 303 E HN 0.501 nan 8.360 nan 0.000 0.449 304 A N 0.583 123.353 122.820 -0.083 0.000 1.933 304 A HA -0.116 4.205 4.320 0.002 0.000 0.218 304 A C 2.381 179.944 177.584 -0.036 0.000 1.175 304 A CA 1.386 53.392 52.037 -0.052 0.000 0.628 304 A CB -0.498 18.464 19.000 -0.064 0.000 0.814 304 A HN 0.229 nan 8.150 nan 0.000 0.444 305 V N 0.094 119.986 119.914 -0.036 0.000 2.379 305 V HA -0.226 3.895 4.120 0.002 0.000 0.245 305 V C 2.346 178.505 176.094 0.109 0.000 1.044 305 V CA 2.068 64.391 62.300 0.038 0.000 1.036 305 V CB -0.817 31.083 31.823 0.128 0.000 0.664 305 V HN 0.619 nan 8.190 nan 0.000 0.453 306 E N 0.171 120.447 120.200 0.127 0.000 2.110 306 E HA -0.276 4.075 4.350 0.002 0.000 0.193 306 E C 2.232 178.859 176.600 0.044 0.000 0.988 306 E CA 1.371 57.836 56.400 0.108 0.000 0.804 306 E CB -0.121 29.638 29.700 0.098 0.000 0.745 306 E HN 0.551 nan 8.360 nan 0.000 0.458 307 K N 1.149 121.561 120.400 0.020 0.000 2.031 307 K HA -0.123 4.198 4.320 0.002 0.000 0.205 307 K C 1.644 178.247 176.600 0.006 0.000 1.049 307 K CA 1.338 57.631 56.287 0.009 0.000 0.939 307 K CB 0.201 32.703 32.500 0.003 0.000 0.717 307 K HN 0.016 nan 8.250 nan 0.000 0.438 308 R N -1.885 118.614 120.500 -0.001 0.000 2.592 308 R HA 0.230 4.571 4.340 0.002 0.000 0.439 308 R C 0.632 176.913 176.300 -0.032 0.000 0.995 308 R CA 0.134 56.226 56.100 -0.012 0.000 1.141 308 R CB 0.915 31.206 30.300 -0.014 0.000 1.495 308 R HN 0.170 nan 8.270 nan 0.000 0.579 309 G N 0.422 109.210 108.800 -0.020 0.000 3.443 309 G HA2 0.134 4.095 3.960 0.002 0.000 0.252 309 G HA3 0.134 4.095 3.960 0.002 0.000 0.252 309 G C 1.017 175.913 174.900 -0.006 0.000 1.015 309 G CA -0.237 44.837 45.100 -0.044 0.000 0.891 309 G HN 0.087 nan 8.290 nan 0.000 0.510 310 L N 0.458 121.691 121.223 0.017 0.000 2.217 310 L HA 0.088 4.429 4.340 0.002 0.000 0.211 310 L C 1.291 178.171 176.870 0.017 0.000 1.107 310 L CA 0.830 55.683 54.840 0.022 0.000 0.783 310 L CB 0.093 42.161 42.059 0.016 0.000 0.919 310 L HN 0.037 nan 8.230 nan 0.000 0.442 311 D N -0.736 119.670 120.400 0.011 0.000 2.340 311 D HA 0.099 4.740 4.640 0.002 0.000 0.217 311 D C 0.323 176.635 176.300 0.019 0.000 1.081 311 D CA 0.238 54.246 54.000 0.014 0.000 0.842 311 D CB 0.733 41.539 40.800 0.009 0.000 0.934 311 D HN 0.014 nan 8.370 nan 0.000 0.511 312 V N 2.047 121.970 119.914 0.016 0.000 2.498 312 V HA 0.034 4.155 4.120 0.002 0.000 0.279 312 V C 0.220 176.361 176.094 0.078 0.000 1.048 312 V CA -0.686 61.630 62.300 0.025 0.000 0.967 312 V CB 1.363 33.158 31.823 -0.046 0.000 0.988 312 V HN -0.067 nan 8.190 nan 0.000 0.473 313 D N 3.963 124.417 120.400 0.090 0.000 2.487 313 D HA 0.328 4.969 4.640 0.002 0.000 0.243 313 D C 1.193 177.566 176.300 0.123 0.000 1.154 313 D CA 1.627 55.680 54.000 0.089 0.000 0.876 313 D CB 0.782 41.622 40.800 0.068 0.000 1.161 313 D HN 0.977 nan 8.370 nan 0.000 0.478 314 G N 2.362 111.222 108.800 0.100 0.000 2.160 314 G HA2 -0.323 3.638 3.960 0.002 0.000 0.251 314 G HA3 -0.323 3.638 3.960 0.002 0.000 0.251 314 G C 0.515 175.504 174.900 0.149 0.000 1.008 314 G CA -0.169 44.986 45.100 0.092 0.000 0.724 314 G HN 0.566 nan 8.290 nan 0.000 0.514 315 I N -0.149 120.537 120.570 0.193 0.000 2.821 315 I HA 0.280 4.451 4.170 0.002 0.000 0.294 315 I C 1.429 177.694 176.117 0.247 0.000 1.210 315 I CA 1.266 62.672 61.300 0.176 0.000 1.430 315 I CB -0.345 37.712 38.000 0.096 0.000 1.356 315 I HN 0.508 nan 8.210 nan 0.000 0.563 316 Y N 2.709 123.126 120.300 0.196 0.000 4.174 316 Y HA -0.377 4.174 4.550 0.001 0.000 0.342 316 Y C 1.978 177.899 175.900 0.034 0.000 1.178 316 Y CA 1.550 59.735 58.100 0.142 0.000 1.879 316 Y CB -1.443 37.158 38.460 0.235 0.000 0.896 316 Y HN 0.658 nan 8.280 nan 0.000 0.429 317 R N 0.970 121.558 120.500 0.148 0.000 2.075 317 R HA 0.208 4.549 4.340 0.002 0.000 0.220 317 R C 0.448 176.734 176.300 -0.023 0.000 1.118 317 R CA 0.904 57.034 56.100 0.049 0.000 0.986 317 R CB 0.124 30.452 30.300 0.046 0.000 0.884 317 R HN 0.023 nan 8.270 nan 0.000 0.439 318 V N 1.926 121.783 119.914 -0.095 0.000 2.740 318 V HA 0.025 4.146 4.120 0.002 0.000 0.303 318 V C -0.028 175.931 176.094 -0.224 0.000 1.054 318 V CA 0.226 62.360 62.300 -0.277 0.000 1.106 318 V CB 1.576 32.987 31.823 -0.685 0.000 0.957 318 V HN 0.282 nan 8.190 nan 0.000 0.486 319 S N 2.975 118.578 115.700 -0.161 0.000 2.499 319 S HA 0.567 5.038 4.470 0.002 0.000 0.279 319 S C 0.500 175.086 174.600 -0.023 0.000 1.219 319 S CA -0.267 57.902 58.200 -0.052 0.000 1.062 319 S CB 1.470 64.656 63.200 -0.023 0.000 0.978 319 S HN 1.059 nan 8.310 nan 0.000 0.489 320 G N 1.716 110.560 108.800 0.074 0.000 2.562 320 G HA2 0.174 4.135 3.960 0.002 0.000 0.275 320 G HA3 0.174 4.135 3.960 0.002 0.000 0.275 320 G C 0.034 174.986 174.900 0.086 0.000 1.196 320 G CA -0.696 44.477 45.100 0.121 0.000 0.908 320 G HN 0.686 nan 8.290 nan 0.000 0.524 321 N N 0.368 119.123 118.700 0.090 0.000 2.417 321 N HA -0.066 4.675 4.740 0.002 0.000 0.272 321 N C 1.308 176.867 175.510 0.080 0.000 1.304 321 N CA -0.391 52.702 53.050 0.071 0.000 0.906 321 N CB 0.809 39.335 38.487 0.066 0.000 1.135 321 N HN 0.285 nan 8.380 nan 0.000 0.483 322 L N 5.972 127.232 121.223 0.061 0.000 2.093 322 L HA -0.051 4.290 4.340 0.002 0.000 0.208 322 L C 2.304 179.210 176.870 0.060 0.000 1.085 322 L CA 1.827 56.705 54.840 0.062 0.000 0.755 322 L CB -0.914 41.173 42.059 0.046 0.000 0.904 322 L HN 0.711 nan 8.230 nan 0.000 0.435 323 A N -1.598 121.250 122.820 0.047 0.000 1.940 323 A HA -0.223 4.098 4.320 0.002 0.000 0.219 323 A C 2.240 179.865 177.584 0.069 0.000 1.176 323 A CA 2.376 54.437 52.037 0.039 0.000 0.631 323 A CB -1.105 17.907 19.000 0.020 0.000 0.814 323 A HN 0.512 nan 8.150 nan 0.000 0.446 324 T N 0.056 114.670 114.554 0.101 0.000 2.857 324 T HA -0.001 4.350 4.350 0.002 0.000 0.266 324 T C 1.782 176.641 174.700 0.266 0.000 1.048 324 T CA 1.259 63.469 62.100 0.184 0.000 1.139 324 T CB -0.361 68.615 68.868 0.181 0.000 0.874 324 T HN 0.425 nan 8.240 nan 0.000 0.455 325 I N 1.212 121.892 120.570 0.183 0.000 2.208 325 I HA -0.212 3.959 4.170 0.002 0.000 0.245 325 I C 2.884 179.045 176.117 0.074 0.000 1.097 325 I CA 1.140 62.526 61.300 0.144 0.000 1.363 325 I CB -0.363 37.712 38.000 0.126 0.000 1.051 325 I HN 0.166 nan 8.210 nan 0.000 0.413 326 Q N 0.894 120.730 119.800 0.058 0.000 2.124 326 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 326 Q C 2.182 178.204 176.000 0.037 0.000 0.977 326 Q CA 1.476 57.285 55.803 0.010 0.000 0.850 326 Q CB -0.233 28.512 28.738 0.012 0.000 0.901 326 Q HN 0.555 nan 8.270 nan 0.000 0.429 327 K N 0.464 120.928 120.400 0.107 0.000 2.097 327 K HA -0.033 4.288 4.320 0.002 0.000 0.205 327 K C 2.207 178.954 176.600 0.245 0.000 1.050 327 K CA 0.445 56.840 56.287 0.181 0.000 0.938 327 K CB -0.113 32.525 32.500 0.229 0.000 0.718 327 K HN 0.116 nan 8.250 nan 0.000 0.442 328 L N 1.268 122.595 121.223 0.173 0.000 1.989 328 L HA -0.238 4.103 4.340 0.002 0.000 0.211 328 L C 2.759 179.497 176.870 -0.220 0.000 1.071 328 L CA 1.388 56.115 54.840 -0.188 0.000 0.749 328 L CB -0.229 41.625 42.059 -0.342 0.000 0.890 328 L HN 0.169 nan 8.230 nan 0.000 0.431 329 R N -0.786 119.532 120.500 -0.303 0.000 2.103 329 R HA -0.283 4.058 4.340 0.002 0.000 0.242 329 R C 2.333 178.352 176.300 -0.469 0.000 1.142 329 R CA 2.254 57.904 56.100 -0.752 0.000 0.960 329 R CB -0.598 29.156 30.300 -0.911 0.000 0.858 329 R HN 0.376 nan 8.270 nan 0.000 0.439 330 F N 1.064 120.835 119.950 -0.299 0.000 2.102 330 F HA -0.134 4.394 4.527 0.002 0.000 0.298 330 F C 2.001 177.730 175.800 -0.119 0.000 1.105 330 F CA 1.598 59.493 58.000 -0.174 0.000 1.239 330 F CB -0.213 38.735 39.000 -0.086 0.000 0.991 330 F HN -0.024 nan 8.300 nan 0.000 0.474 331 I N -0.514 120.132 120.570 0.127 0.000 2.208 331 I HA -0.335 3.836 4.170 0.002 0.000 0.245 331 I C 2.229 178.277 176.117 -0.114 0.000 1.097 331 I CA 1.318 62.652 61.300 0.057 0.000 1.363 331 I CB -0.545 37.547 38.000 0.154 0.000 1.051 331 I HN 0.024 nan 8.210 nan 0.000 0.413 332 V N 0.782 120.587 119.914 -0.182 0.000 2.358 332 V HA -0.248 3.873 4.120 0.002 0.000 0.246 332 V C 2.126 178.120 176.094 -0.168 0.000 1.047 332 V CA 1.794 63.978 62.300 -0.194 0.000 1.035 332 V CB -0.787 30.839 31.823 -0.329 0.000 0.658 332 V HN 0.439 nan 8.190 nan 0.000 0.452 333 N N 0.000 118.559 118.700 -0.235 0.000 2.166 333 N HA -0.142 4.599 4.740 0.002 0.000 0.186 333 N C 1.803 177.148 175.510 -0.275 0.000 1.019 333 N CA 0.936 53.855 53.050 -0.220 0.000 0.856 333 N CB -0.295 38.022 38.487 -0.283 0.000 0.993 333 N HN 0.410 nan 8.380 nan 0.000 0.426 334 Q N 0.966 120.524 119.800 -0.403 0.000 2.541 334 Q HA -0.025 4.316 4.340 0.002 0.000 0.215 334 Q C -0.396 175.510 176.000 -0.158 0.000 0.977 334 Q CA 0.131 55.739 55.803 -0.323 0.000 0.934 334 Q CB -0.269 28.251 28.738 -0.364 0.000 0.988 334 Q HN 0.447 nan 8.270 nan 0.000 0.521 335 E N 0.659 120.783 120.200 -0.126 0.000 2.238 335 E HA -0.190 4.161 4.350 0.002 0.000 0.219 335 E C -0.729 175.838 176.600 -0.056 0.000 1.275 335 E CA 0.559 56.914 56.400 -0.075 0.000 0.714 335 E CB -1.117 28.550 29.700 -0.055 0.000 1.154 335 E HN 0.226 nan 8.360 nan 0.000 0.363 336 E N 0.394 120.565 120.200 -0.047 0.000 2.371 336 E HA 0.166 4.517 4.350 0.002 0.000 0.257 336 E C 0.346 176.940 176.600 -0.010 0.000 1.134 336 E CA -0.493 55.899 56.400 -0.012 0.000 0.919 336 E CB 0.667 30.382 29.700 0.026 0.000 1.025 336 E HN 0.369 nan 8.360 nan 0.000 0.438 337 K N 0.686 121.086 120.400 0.001 0.000 2.416 337 K HA 0.264 4.585 4.320 0.002 0.000 0.283 337 K C -0.448 176.170 176.600 0.031 0.000 1.037 337 K CA -0.459 55.826 56.287 -0.003 0.000 0.995 337 K CB 0.327 32.823 32.500 -0.007 0.000 0.938 337 K HN 0.243 nan 8.250 nan 0.000 0.475 338 L N 3.209 124.442 121.223 0.018 0.000 2.296 338 L HA 0.353 4.694 4.340 0.002 0.000 0.286 338 L C -1.167 175.728 176.870 0.043 0.000 1.023 338 L CA -0.297 54.564 54.840 0.035 0.000 0.812 338 L CB 1.304 43.361 42.059 -0.004 0.000 1.223 338 L HN 0.833 nan 8.230 nan 0.000 0.421 339 N N 4.972 123.740 118.700 0.112 0.000 2.524 339 N HA 0.241 4.982 4.740 0.002 0.000 0.261 339 N C 0.205 175.839 175.510 0.206 0.000 0.998 339 N CA -0.341 52.780 53.050 0.118 0.000 0.915 339 N CB 1.005 39.563 38.487 0.118 0.000 1.187 339 N HN 0.781 nan 8.380 nan 0.000 0.507 340 L N 1.341 122.628 121.223 0.106 0.000 2.622 340 L HA 0.054 4.395 4.340 0.002 0.000 0.233 340 L C 0.638 177.634 176.870 0.209 0.000 1.156 340 L CA 0.480 55.406 54.840 0.143 0.000 0.866 340 L CB 0.083 42.135 42.059 -0.012 0.000 0.980 340 L HN 0.410 nan 8.230 nan 0.000 0.448 341 D N -0.543 119.951 120.400 0.156 0.000 2.349 341 D HA -0.011 4.630 4.640 0.002 0.000 0.215 341 D C 0.299 176.668 176.300 0.115 0.000 1.016 341 D CA 0.385 54.452 54.000 0.112 0.000 0.870 341 D CB 0.130 40.968 40.800 0.064 0.000 0.917 341 D HN 0.244 nan 8.370 nan 0.000 0.524 342 D N 0.136 120.644 120.400 0.179 0.000 2.423 342 D HA -0.039 4.602 4.640 0.002 0.000 0.238 342 D C 1.595 177.867 176.300 -0.046 0.000 1.142 342 D CA 0.114 54.154 54.000 0.067 0.000 0.884 342 D CB 1.184 42.027 40.800 0.072 0.000 1.199 342 D HN -0.047 nan 8.370 nan 0.000 0.438 343 S N 1.641 117.278 115.700 -0.104 0.000 2.419 343 S HA -0.283 4.188 4.470 0.002 0.000 0.235 343 S C 1.622 176.080 174.600 -0.236 0.000 1.019 343 S CA 1.094 59.221 58.200 -0.122 0.000 0.982 343 S CB -0.230 62.911 63.200 -0.099 0.000 0.789 343 S HN 0.610 nan 8.310 nan 0.000 0.490 344 Q N 0.172 119.689 119.800 -0.471 0.000 2.181 344 Q HA -0.107 4.234 4.340 0.002 0.000 0.205 344 Q C 0.555 176.076 176.000 -0.798 0.000 0.980 344 Q CA 1.548 56.872 55.803 -0.799 0.000 0.862 344 Q CB -0.172 27.793 28.738 -1.289 0.000 0.905 344 Q HN 0.918 nan 8.270 nan 0.000 0.429 345 W N 0.119 121.428 121.300 0.015 0.000 3.194 345 W HA 0.144 4.805 4.660 0.001 0.000 0.408 345 W C 1.496 178.015 176.519 -0.000 0.000 1.072 345 W CA 0.040 57.395 57.345 0.017 0.000 1.953 345 W CB 0.251 29.727 29.460 0.026 0.000 1.091 345 W HN 0.093 nan 8.180 nan 0.000 0.699 346 E N -0.831 119.416 120.200 0.079 0.000 2.204 346 E HA -0.196 4.155 4.350 0.002 0.000 0.194 346 E C 0.471 177.093 176.600 0.037 0.000 0.989 346 E CA 1.126 57.553 56.400 0.045 0.000 0.824 346 E CB -0.421 29.277 29.700 -0.003 0.000 0.756 346 E HN 0.217 nan 8.360 nan 0.000 0.477 347 D N 0.026 120.460 120.400 0.056 0.000 2.352 347 D HA 0.105 4.746 4.640 0.002 0.000 0.245 347 D C 0.531 176.839 176.300 0.014 0.000 1.224 347 D CA -0.669 53.353 54.000 0.037 0.000 0.879 347 D CB 0.687 41.538 40.800 0.085 0.000 1.057 347 D HN 0.156 nan 8.370 nan 0.000 0.491 348 I N 4.662 125.161 120.570 -0.118 0.000 2.700 348 I HA -0.207 3.964 4.170 0.002 0.000 0.261 348 I C 1.575 177.581 176.117 -0.184 0.000 1.219 348 I CA 1.196 62.399 61.300 -0.161 0.000 1.463 348 I CB -0.233 37.629 38.000 -0.229 0.000 1.092 348 I HN 0.503 nan 8.210 nan 0.000 0.452 349 H N -0.875 118.191 119.070 -0.007 0.000 2.495 349 H HA 0.059 4.616 4.556 0.002 0.000 0.287 349 H C 2.401 177.743 175.328 0.025 0.000 1.033 349 H CA 1.326 57.363 56.048 -0.019 0.000 1.307 349 H CB -0.332 29.427 29.762 -0.004 0.000 1.401 349 H HN 0.241 nan 8.280 nan 0.000 0.555 350 V N 0.581 120.597 119.914 0.169 0.000 2.407 350 V HA -0.180 3.941 4.120 0.002 0.000 0.248 350 V C 2.653 178.829 176.094 0.137 0.000 1.055 350 V CA 1.058 63.464 62.300 0.177 0.000 1.049 350 V CB -0.490 31.486 31.823 0.256 0.000 0.662 350 V HN 0.180 nan 8.190 nan 0.000 0.455 351 V N 0.784 120.744 119.914 0.077 0.000 2.323 351 V HA -0.226 3.895 4.120 0.002 0.000 0.244 351 V C 2.834 178.937 176.094 0.014 0.000 1.041 351 V CA 2.461 64.766 62.300 0.008 0.000 1.025 351 V CB -1.136 30.656 31.823 -0.051 0.000 0.656 351 V HN 0.814 nan 8.190 nan 0.000 0.451 352 T N -0.946 113.589 114.554 -0.032 0.000 2.746 352 T HA -0.124 4.227 4.350 0.002 0.000 0.267 352 T C 2.005 176.793 174.700 0.146 0.000 1.039 352 T CA 1.639 63.714 62.100 -0.043 0.000 1.142 352 T CB -0.984 67.682 68.868 -0.338 0.000 0.866 352 T HN 0.467 nan 8.240 nan 0.000 0.444 353 G N 1.243 110.125 108.800 0.136 0.000 2.422 353 G HA2 0.055 4.016 3.960 0.002 0.000 0.218 353 G HA3 0.055 4.016 3.960 0.002 0.000 0.218 353 G C 1.899 176.938 174.900 0.232 0.000 1.146 353 G CA 0.869 46.070 45.100 0.167 0.000 0.769 353 G HN 0.775 nan 8.290 nan 0.000 0.547 354 A N 0.156 123.130 122.820 0.257 0.000 1.929 354 A HA 0.181 4.502 4.320 0.002 0.000 0.216 354 A C 2.308 180.209 177.584 0.527 0.000 1.176 354 A CA 1.434 53.713 52.037 0.404 0.000 0.628 354 A CB -0.376 18.875 19.000 0.419 0.000 0.816 354 A HN 0.363 nan 8.150 nan 0.000 0.444 355 L N 0.139 121.570 121.223 0.346 0.000 2.012 355 L HA -0.158 4.183 4.340 0.002 0.000 0.210 355 L C 2.240 179.409 176.870 0.499 0.000 1.073 355 L CA 2.218 57.254 54.840 0.327 0.000 0.748 355 L CB -0.555 41.670 42.059 0.276 0.000 0.891 355 L HN 0.341 nan 8.230 nan 0.000 0.431 356 K N -1.186 119.484 120.400 0.451 0.000 2.057 356 K HA -0.214 4.107 4.320 0.002 0.000 0.207 356 K C 2.138 178.940 176.600 0.337 0.000 1.049 356 K CA 1.870 58.395 56.287 0.396 0.000 0.931 356 K CB -0.308 32.312 32.500 0.199 0.000 0.714 356 K HN 0.385 nan 8.250 nan 0.000 0.440 357 M N 0.380 120.176 119.600 0.326 0.000 2.149 357 M HA -0.193 4.288 4.480 0.002 0.000 0.261 357 M C 1.975 178.453 176.300 0.297 0.000 1.064 357 M CA 1.519 57.008 55.300 0.315 0.000 1.102 357 M CB -0.136 32.688 32.600 0.372 0.000 1.369 357 M HN 0.107 nan 8.290 nan 0.000 0.408 358 F N 0.588 120.590 119.950 0.086 0.000 2.069 358 F HA -0.230 4.298 4.527 0.002 0.000 0.298 358 F C 1.452 177.062 175.800 -0.317 0.000 1.113 358 F CA 1.912 59.651 58.000 -0.435 0.000 1.214 358 F CB -0.645 37.993 39.000 -0.603 0.000 0.978 358 F HN 0.100 nan 8.300 nan 0.000 0.474 359 F N 0.369 120.320 119.950 0.001 0.000 2.186 359 F HA -0.093 4.435 4.527 0.002 0.000 0.299 359 F C 2.505 178.226 175.800 -0.132 0.000 1.090 359 F CA 1.320 59.257 58.000 -0.104 0.000 1.307 359 F CB -0.478 38.571 39.000 0.081 0.000 1.019 359 F HN -0.180 nan 8.300 nan 0.000 0.489 360 R N -0.116 120.455 120.500 0.118 0.000 2.148 360 R HA -0.137 4.204 4.340 0.002 0.000 0.227 360 R C 1.826 178.121 176.300 -0.008 0.000 1.103 360 R CA 1.187 57.322 56.100 0.058 0.000 0.983 360 R CB -0.254 30.095 30.300 0.082 0.000 0.874 360 R HN 0.307 nan 8.270 nan 0.000 0.451 361 E N 0.295 120.456 120.200 -0.065 0.000 2.474 361 E HA 0.059 4.410 4.350 0.002 0.000 0.194 361 E C -0.285 176.202 176.600 -0.188 0.000 1.041 361 E CA -0.214 56.144 56.400 -0.071 0.000 0.874 361 E CB 0.330 30.057 29.700 0.045 0.000 0.914 361 E HN 0.172 nan 8.360 nan 0.000 0.498 362 L N 2.488 123.515 121.223 -0.328 0.000 2.559 362 L HA -0.022 4.319 4.340 0.002 0.000 0.282 362 L C -1.278 175.472 176.870 -0.200 0.000 1.232 362 L CA -0.886 53.736 54.840 -0.364 0.000 0.885 362 L CB 0.299 42.112 42.059 -0.410 0.000 1.131 362 L HN 0.089 nan 8.230 nan 0.000 0.498 363 P HA -0.134 nan 4.420 nan 0.000 0.220 363 P C 0.162 177.460 177.300 -0.003 0.000 1.148 363 P CA 1.186 64.268 63.100 -0.031 0.000 0.803 363 P CB 0.335 32.059 31.700 0.039 0.000 0.782 364 E N 0.140 120.247 120.200 -0.155 0.000 2.238 364 E HA 0.355 4.706 4.350 0.002 0.000 0.267 364 E C -2.572 173.817 176.600 -0.353 0.000 0.887 364 E CA -3.201 53.057 56.400 -0.236 0.000 0.769 364 E CB 2.251 31.866 29.700 -0.142 0.000 1.187 364 E HN -0.109 nan 8.360 nan 0.000 0.416 365 P HA -0.045 nan 4.420 nan 0.000 0.271 365 P C 0.793 178.006 177.300 -0.145 0.000 1.233 365 P CA -0.281 62.676 63.100 -0.239 0.000 0.789 365 P CB 0.702 32.256 31.700 -0.243 0.000 0.951 366 L N 1.147 122.376 121.223 0.009 0.000 2.043 366 L HA -0.071 4.270 4.340 0.002 0.000 0.212 366 L C 0.718 177.532 176.870 -0.093 0.000 1.075 366 L CA 1.676 56.524 54.840 0.012 0.000 0.752 366 L CB -1.094 41.002 42.059 0.062 0.000 0.891 366 L HN 0.171 nan 8.230 nan 0.000 0.432 367 F N 1.436 121.312 119.950 -0.123 0.000 2.404 367 F HA 0.341 4.869 4.527 0.001 0.000 0.359 367 F C -1.810 173.945 175.800 -0.075 0.000 1.134 367 F CA -2.790 55.140 58.000 -0.116 0.000 1.160 367 F CB -0.373 38.527 39.000 -0.166 0.000 1.186 367 F HN -0.017 nan 8.300 nan 0.000 0.526 368 P HA -0.022 nan 4.420 nan 0.000 0.268 368 P C 0.264 177.753 177.300 0.314 0.000 1.205 368 P CA 0.070 63.243 63.100 0.121 0.000 0.771 368 P CB 0.425 32.256 31.700 0.218 0.000 0.858 369 Y N 0.991 121.451 120.300 0.267 0.000 2.139 369 Y HA -0.280 4.271 4.550 0.002 0.000 0.282 369 Y C 2.625 178.713 175.900 0.313 0.000 1.179 369 Y CA 2.266 60.512 58.100 0.244 0.000 1.161 369 Y CB -1.756 36.789 38.460 0.141 0.000 0.970 369 Y HN 0.377 nan 8.280 nan 0.000 0.511 370 S N -0.836 115.149 115.700 0.474 0.000 2.419 370 S HA -0.202 4.269 4.470 0.002 0.000 0.235 370 S C 1.686 176.450 174.600 0.274 0.000 1.019 370 S CA 1.287 59.680 58.200 0.322 0.000 0.982 370 S CB -1.014 62.337 63.200 0.251 0.000 0.789 370 S HN 0.327 nan 8.310 nan 0.000 0.490 371 F N 0.487 120.607 119.950 0.283 0.000 2.664 371 F HA 0.327 4.855 4.527 0.002 0.000 0.296 371 F C 1.754 177.797 175.800 0.406 0.000 1.125 371 F CA -0.864 57.312 58.000 0.292 0.000 1.444 371 F CB -0.596 38.660 39.000 0.426 0.000 1.114 371 F HN 0.192 nan 8.300 nan 0.000 0.576 372 F N 2.095 122.320 119.950 0.459 0.000 2.091 372 F HA -0.235 4.293 4.527 0.002 0.000 0.299 372 F C 2.400 178.327 175.800 0.212 0.000 1.103 372 F CA 2.272 60.483 58.000 0.353 0.000 1.228 372 F CB -0.965 38.174 39.000 0.233 0.000 0.984 372 F HN 0.074 nan 8.300 nan 0.000 0.477 373 E N 0.148 120.349 120.200 0.001 0.000 2.118 373 E HA -0.285 4.066 4.350 0.002 0.000 0.195 373 E C 2.028 178.518 176.600 -0.182 0.000 0.992 373 E CA 1.805 58.112 56.400 -0.155 0.000 0.804 373 E CB -1.037 28.648 29.700 -0.026 0.000 0.741 373 E HN 0.756 nan 8.360 nan 0.000 0.458 374 Q N -1.664 118.065 119.800 -0.117 0.000 2.079 374 Q HA 0.019 4.360 4.340 0.002 0.000 0.200 374 Q C 2.107 177.988 176.000 -0.199 0.000 0.974 374 Q CA 1.399 57.091 55.803 -0.186 0.000 0.840 374 Q CB -0.140 28.438 28.738 -0.266 0.000 0.898 374 Q HN 0.686 nan 8.270 nan 0.000 0.430 375 F N -0.459 119.448 119.950 -0.071 0.000 2.146 375 F HA -0.211 4.316 4.527 0.001 0.000 0.298 375 F C 2.237 177.893 175.800 -0.240 0.000 1.096 375 F CA 0.660 58.618 58.000 -0.069 0.000 1.275 375 F CB -0.145 38.898 39.000 0.070 0.000 1.008 375 F HN -0.111 nan 8.300 nan 0.000 0.480 376 V N 0.049 119.787 119.914 -0.293 0.000 2.287 376 V HA -0.304 3.817 4.120 0.002 0.000 0.248 376 V C 2.127 177.984 176.094 -0.396 0.000 1.053 376 V CA 2.063 64.026 62.300 -0.561 0.000 1.027 376 V CB -0.619 30.643 31.823 -0.935 0.000 0.646 376 V HN 0.325 nan 8.190 nan 0.000 0.447 377 E N 0.081 120.110 120.200 -0.285 0.000 2.085 377 E HA -0.254 4.097 4.350 0.002 0.000 0.194 377 E C 2.320 178.832 176.600 -0.147 0.000 0.994 377 E CA 1.389 57.673 56.400 -0.193 0.000 0.801 377 E CB -0.331 29.276 29.700 -0.155 0.000 0.743 377 E HN 0.622 nan 8.360 nan 0.000 0.453 378 A N 1.673 124.415 122.820 -0.130 0.000 1.858 378 A HA -0.189 4.132 4.320 0.002 0.000 0.216 378 A C 2.282 179.828 177.584 -0.062 0.000 1.190 378 A CA 1.676 53.662 52.037 -0.085 0.000 0.617 378 A CB -0.840 18.125 19.000 -0.059 0.000 0.827 378 A HN 0.386 nan 8.150 nan 0.000 0.443 379 I N -3.384 117.148 120.570 -0.064 0.000 2.830 379 I HA -0.036 4.135 4.170 0.002 0.000 0.263 379 I C 1.696 177.777 176.117 -0.059 0.000 1.230 379 I CA 1.398 62.669 61.300 -0.047 0.000 1.480 379 I CB -0.231 37.751 38.000 -0.030 0.000 1.095 379 I HN 0.057 nan 8.210 nan 0.000 0.455 380 K N 1.377 121.718 120.400 -0.099 0.000 2.504 380 K HA 0.060 4.381 4.320 0.002 0.000 0.195 380 K C 0.400 176.973 176.600 -0.044 0.000 1.036 380 K CA 0.226 56.470 56.287 -0.072 0.000 0.984 380 K CB 0.038 32.476 32.500 -0.103 0.000 0.788 380 K HN 0.228 nan 8.250 nan 0.000 0.488 381 K N 0.893 121.265 120.400 -0.047 0.000 2.440 381 K HA -0.099 4.222 4.320 0.002 0.000 0.270 381 K C 1.092 177.678 176.600 -0.024 0.000 0.980 381 K CA 0.343 56.607 56.287 -0.038 0.000 0.953 381 K CB 0.941 33.416 32.500 -0.041 0.000 0.925 381 K HN -0.100 nan 8.250 nan 0.000 0.497 382 Q N 1.070 120.857 119.800 -0.021 0.000 2.135 382 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 382 Q C 0.332 176.326 176.000 -0.010 0.000 0.981 382 Q CA 2.333 58.128 55.803 -0.013 0.000 0.856 382 Q CB -0.151 28.579 28.738 -0.013 0.000 0.902 382 Q HN 0.814 nan 8.270 nan 0.000 0.425 383 D N -2.784 117.608 120.400 -0.013 0.000 2.523 383 D HA 0.213 4.854 4.640 0.002 0.000 0.236 383 D C 0.287 176.580 176.300 -0.013 0.000 1.094 383 D CA -0.514 53.479 54.000 -0.010 0.000 0.942 383 D CB 0.362 41.155 40.800 -0.010 0.000 1.447 383 D HN 0.016 nan 8.370 nan 0.000 0.479 384 N N 0.168 118.862 118.700 -0.009 0.000 2.223 384 N HA -0.152 4.589 4.740 0.002 0.000 0.185 384 N C 0.890 176.390 175.510 -0.016 0.000 1.016 384 N CA 1.202 54.246 53.050 -0.010 0.000 0.863 384 N CB -0.052 38.432 38.487 -0.005 0.000 0.983 384 N HN 0.324 nan 8.380 nan 0.000 0.429 385 N N -0.969 117.720 118.700 -0.018 0.000 2.250 385 N HA -0.025 4.716 4.740 0.002 0.000 0.181 385 N C 1.345 176.837 175.510 -0.030 0.000 1.017 385 N CA 1.046 54.082 53.050 -0.023 0.000 0.866 385 N CB -0.574 37.901 38.487 -0.021 0.000 0.985 385 N HN 0.242 nan 8.380 nan 0.000 0.429 386 T N 1.376 115.913 114.554 -0.029 0.000 2.684 386 T HA -0.091 4.260 4.350 0.002 0.000 0.267 386 T C 1.995 176.671 174.700 -0.040 0.000 1.036 386 T CA 1.069 63.148 62.100 -0.035 0.000 1.148 386 T CB -0.051 68.797 68.868 -0.032 0.000 0.863 386 T HN 0.256 nan 8.240 nan 0.000 0.436 387 R N 0.298 120.778 120.500 -0.034 0.000 2.096 387 R HA -0.046 4.295 4.340 0.002 0.000 0.240 387 R C 2.486 178.765 176.300 -0.036 0.000 1.139 387 R CA 1.486 57.566 56.100 -0.032 0.000 0.952 387 R CB -0.628 29.659 30.300 -0.021 0.000 0.854 387 R HN 0.390 nan 8.270 nan 0.000 0.436 388 I N 0.855 121.401 120.570 -0.038 0.000 2.118 388 I HA -0.302 3.869 4.170 0.002 0.000 0.241 388 I C 2.426 178.501 176.117 -0.071 0.000 1.070 388 I CA 1.347 62.616 61.300 -0.052 0.000 1.327 388 I CB -0.297 37.674 38.000 -0.048 0.000 1.034 388 I HN 0.184 nan 8.210 nan 0.000 0.405 389 E N 0.798 120.959 120.200 -0.065 0.000 2.058 389 E HA -0.237 4.115 4.350 0.002 0.000 0.194 389 E C 2.299 178.850 176.600 -0.082 0.000 0.997 389 E CA 1.580 57.937 56.400 -0.073 0.000 0.801 389 E CB -0.390 29.274 29.700 -0.060 0.000 0.746 389 E HN 0.534 nan 8.360 nan 0.000 0.450 390 A N 0.927 123.702 122.820 -0.076 0.000 1.902 390 A HA -0.140 4.181 4.320 0.002 0.000 0.217 390 A C 2.625 180.143 177.584 -0.110 0.000 1.181 390 A CA 1.524 53.507 52.037 -0.091 0.000 0.623 390 A CB -0.674 18.275 19.000 -0.085 0.000 0.818 390 A HN 0.147 nan 8.150 nan 0.000 0.443 391 V N 0.166 120.035 119.914 -0.074 0.000 2.427 391 V HA -0.221 3.900 4.120 0.002 0.000 0.248 391 V C 2.542 178.589 176.094 -0.078 0.000 1.051 391 V CA 2.293 64.577 62.300 -0.026 0.000 1.048 391 V CB -0.530 31.329 31.823 0.060 0.000 0.666 391 V HN 0.715 nan 8.190 nan 0.000 0.456 392 K N -0.061 120.259 120.400 -0.134 0.000 2.057 392 K HA -0.143 4.178 4.320 0.002 0.000 0.206 392 K C 2.327 178.836 176.600 -0.152 0.000 1.050 392 K CA 1.643 57.813 56.287 -0.195 0.000 0.935 392 K CB -0.162 32.225 32.500 -0.187 0.000 0.715 392 K HN 0.432 nan 8.250 nan 0.000 0.439 393 S N 1.550 117.177 115.700 -0.121 0.000 2.365 393 S HA -0.161 4.310 4.470 0.002 0.000 0.225 393 S C 1.877 176.422 174.600 -0.091 0.000 1.039 393 S CA 1.424 59.564 58.200 -0.099 0.000 1.033 393 S CB -0.287 62.854 63.200 -0.099 0.000 0.887 393 S HN 0.277 nan 8.310 nan 0.000 0.447 394 L N 0.962 122.102 121.223 -0.138 0.000 2.056 394 L HA -0.073 4.268 4.340 0.002 0.000 0.207 394 L C 2.333 179.195 176.870 -0.014 0.000 1.078 394 L CA 0.767 55.523 54.840 -0.140 0.000 0.749 394 L CB -0.525 41.215 42.059 -0.532 0.000 0.901 394 L HN 0.192 nan 8.230 nan 0.000 0.433 395 V N -0.467 119.423 119.914 -0.040 0.000 2.392 395 V HA -0.336 3.785 4.120 0.002 0.000 0.249 395 V C 2.335 178.405 176.094 -0.040 0.000 1.059 395 V CA 1.723 64.002 62.300 -0.034 0.000 1.051 395 V CB -0.523 31.182 31.823 -0.196 0.000 0.658 395 V HN 0.520 nan 8.190 nan 0.000 0.455 396 Q N -0.514 119.256 119.800 -0.050 0.000 2.364 396 Q HA -0.165 4.176 4.340 0.002 0.000 0.207 396 Q C 2.031 178.046 176.000 0.026 0.000 0.970 396 Q CA 1.059 56.847 55.803 -0.024 0.000 0.888 396 Q CB -0.096 28.617 28.738 -0.042 0.000 0.951 396 Q HN 0.613 nan 8.270 nan 0.000 0.469 397 K N -0.211 120.241 120.400 0.087 0.000 2.426 397 K HA 0.101 4.422 4.320 0.002 0.000 0.193 397 K C 0.171 176.925 176.600 0.257 0.000 1.028 397 K CA -0.038 56.362 56.287 0.190 0.000 1.047 397 K CB 0.322 32.968 32.500 0.242 0.000 0.821 397 K HN 0.111 nan 8.250 nan 0.000 0.513 398 L N 2.193 123.449 121.223 0.055 0.000 2.464 398 L HA 0.120 4.461 4.340 0.002 0.000 0.264 398 L C -2.138 174.719 176.870 -0.022 0.000 1.199 398 L CA -2.087 52.664 54.840 -0.149 0.000 0.818 398 L CB -0.066 41.825 42.059 -0.280 0.000 1.102 398 L HN -0.146 nan 8.230 nan 0.000 0.473 399 P HA 0.092 nan 4.420 nan 0.000 0.271 399 P C -2.161 175.098 177.300 -0.068 0.000 1.216 399 P CA -1.183 61.907 63.100 -0.017 0.000 0.776 399 P CB 0.182 31.892 31.700 0.017 0.000 0.881 400 P HA -0.142 nan 4.420 nan 0.000 0.216 400 P C -1.325 175.934 177.300 -0.068 0.000 1.150 400 P CA 2.193 65.255 63.100 -0.063 0.000 0.843 400 P CB -1.610 30.052 31.700 -0.062 0.000 0.787 401 P HA -0.149 nan 4.420 nan 0.000 0.218 401 P C 1.004 178.304 177.300 0.000 0.000 1.148 401 P CA 1.526 64.591 63.100 -0.058 0.000 0.822 401 P CB -0.551 31.104 31.700 -0.076 0.000 0.784 402 N N -0.969 117.735 118.700 0.006 0.000 2.173 402 N HA -0.076 4.665 4.740 0.002 0.000 0.184 402 N C 1.813 177.294 175.510 -0.049 0.000 1.025 402 N CA 0.715 53.752 53.050 -0.021 0.000 0.852 402 N CB -0.632 37.818 38.487 -0.062 0.000 0.998 402 N HN 0.024 nan 8.380 nan 0.000 0.427 403 R N 0.990 121.472 120.500 -0.030 0.000 2.080 403 R HA -0.132 4.209 4.340 0.002 0.000 0.236 403 R C 0.762 177.116 176.300 0.090 0.000 1.137 403 R CA 1.834 57.965 56.100 0.052 0.000 0.943 403 R CB -0.161 30.162 30.300 0.038 0.000 0.846 403 R HN 0.140 nan 8.270 nan 0.000 0.431 404 D N -0.519 119.897 120.400 0.026 0.000 2.144 404 D HA -0.094 4.547 4.640 0.002 0.000 0.200 404 D C 1.783 178.064 176.300 -0.032 0.000 0.978 404 D CA 1.662 55.662 54.000 -0.000 0.000 0.833 404 D CB -0.348 40.432 40.800 -0.033 0.000 0.961 404 D HN 0.301 nan 8.370 nan 0.000 0.470 405 T N 0.630 115.172 114.554 -0.020 0.000 2.821 405 T HA -0.066 4.285 4.350 0.002 0.000 0.267 405 T C 2.109 176.772 174.700 -0.062 0.000 1.046 405 T CA 0.746 62.840 62.100 -0.009 0.000 1.139 405 T CB -0.092 68.825 68.868 0.081 0.000 0.871 405 T HN 0.130 nan 8.240 nan 0.000 0.454 406 M N 0.745 120.318 119.600 -0.046 0.000 2.080 406 M HA -0.123 4.358 4.480 0.002 0.000 0.260 406 M C 2.461 178.655 176.300 -0.177 0.000 1.068 406 M CA 1.633 56.927 55.300 -0.010 0.000 1.109 406 M CB -0.338 32.392 32.600 0.218 0.000 1.342 406 M HN 0.117 nan 8.290 nan 0.000 0.405 407 K N 0.265 120.469 120.400 -0.327 0.000 2.032 407 K HA -0.156 4.165 4.320 0.002 0.000 0.209 407 K C 1.728 178.188 176.600 -0.234 0.000 1.048 407 K CA 1.529 57.449 56.287 -0.612 0.000 0.927 407 K CB -0.085 32.271 32.500 -0.240 0.000 0.712 407 K HN 0.125 nan 8.250 nan 0.000 0.441 408 V N 1.516 121.331 119.914 -0.164 0.000 2.295 408 V HA -0.254 3.867 4.120 0.002 0.000 0.246 408 V C 2.301 178.281 176.094 -0.191 0.000 1.049 408 V CA 1.685 63.899 62.300 -0.144 0.000 1.024 408 V CB -0.411 31.332 31.823 -0.133 0.000 0.648 408 V HN 0.372 nan 8.190 nan 0.000 0.447 409 L N -0.493 120.571 121.223 -0.265 0.000 2.005 409 L HA -0.082 4.260 4.340 0.002 0.000 0.207 409 L C 2.196 178.758 176.870 -0.512 0.000 1.072 409 L CA 2.026 56.620 54.840 -0.411 0.000 0.744 409 L CB -0.717 40.976 42.059 -0.610 0.000 0.895 409 L HN 0.259 nan 8.230 nan 0.000 0.433 410 F N -0.106 119.638 119.950 -0.342 0.000 2.171 410 F HA -0.100 4.428 4.527 0.002 0.000 0.300 410 F C 2.409 177.885 175.800 -0.540 0.000 1.090 410 F CA 1.144 58.941 58.000 -0.339 0.000 1.293 410 F CB -1.084 37.827 39.000 -0.147 0.000 1.013 410 F HN 0.242 nan 8.300 nan 0.000 0.486 411 G N -1.001 107.487 108.800 -0.522 0.000 2.440 411 G HA2 -0.362 3.599 3.960 0.002 0.000 0.218 411 G HA3 -0.362 3.599 3.960 0.002 0.000 0.218 411 G C 1.336 175.961 174.900 -0.460 0.000 1.154 411 G CA 1.384 45.924 45.100 -0.933 0.000 0.767 411 G HN 0.414 nan 8.290 nan 0.000 0.552 412 H N 0.726 119.580 119.070 -0.359 0.000 2.319 412 H HA 0.048 4.605 4.556 0.002 0.000 0.299 412 H C 2.436 177.615 175.328 -0.248 0.000 1.092 412 H CA 1.542 57.436 56.048 -0.256 0.000 1.302 412 H CB -0.363 29.264 29.762 -0.226 0.000 1.373 412 H HN 0.281 nan 8.280 nan 0.000 0.497 413 L N 0.159 121.100 121.223 -0.470 0.000 2.201 413 L HA -0.119 4.222 4.340 0.002 0.000 0.212 413 L C 2.679 179.360 176.870 -0.315 0.000 1.105 413 L CA 1.445 55.992 54.840 -0.488 0.000 0.775 413 L CB -0.764 41.006 42.059 -0.482 0.000 0.913 413 L HN 0.537 nan 8.230 nan 0.000 0.440 414 T N -2.668 111.709 114.554 -0.295 0.000 2.881 414 T HA -0.207 4.144 4.350 0.002 0.000 0.270 414 T C 1.746 176.340 174.700 -0.176 0.000 1.068 414 T CA 1.063 63.036 62.100 -0.212 0.000 1.131 414 T CB -0.203 68.511 68.868 -0.257 0.000 0.871 414 T HN 0.317 nan 8.240 nan 0.000 0.479 415 K N 0.343 120.612 120.400 -0.219 0.000 2.217 415 K HA 0.125 4.446 4.320 0.002 0.000 0.202 415 K C 2.076 178.593 176.600 -0.138 0.000 1.051 415 K CA 0.635 56.829 56.287 -0.156 0.000 0.952 415 K CB -0.121 32.297 32.500 -0.137 0.000 0.736 415 K HN 0.323 nan 8.250 nan 0.000 0.453 416 I N 0.754 121.210 120.570 -0.190 0.000 2.252 416 I HA -0.191 3.980 4.170 0.002 0.000 0.245 416 I C 2.265 178.353 176.117 -0.048 0.000 1.102 416 I CA 1.198 62.438 61.300 -0.100 0.000 1.385 416 I CB -0.931 37.013 38.000 -0.093 0.000 1.064 416 I HN -0.102 nan 8.210 nan 0.000 0.414 417 V N 1.569 121.445 119.914 -0.063 0.000 2.295 417 V HA -0.227 3.894 4.120 0.002 0.000 0.246 417 V C 2.861 178.944 176.094 -0.019 0.000 1.049 417 V CA 1.737 64.020 62.300 -0.028 0.000 1.024 417 V CB -1.157 30.649 31.823 -0.028 0.000 0.648 417 V HN 0.447 nan 8.190 nan 0.000 0.447 418 A N -0.690 122.111 122.820 -0.033 0.000 2.024 418 A HA -0.197 4.124 4.320 0.002 0.000 0.220 418 A C 1.982 179.559 177.584 -0.011 0.000 1.164 418 A CA 1.531 53.555 52.037 -0.021 0.000 0.643 418 A CB -0.274 18.709 19.000 -0.029 0.000 0.806 418 A HN 0.462 nan 8.150 nan 0.000 0.451 419 K N -0.397 119.996 120.400 -0.012 0.000 2.437 419 K HA 0.386 4.707 4.320 0.002 0.000 0.205 419 K C 1.581 178.187 176.600 0.009 0.000 1.026 419 K CA 0.577 56.863 56.287 -0.001 0.000 1.153 419 K CB 0.009 32.508 32.500 -0.001 0.000 0.863 419 K HN 0.407 nan 8.250 nan 0.000 0.502 420 A N 1.087 123.914 122.820 0.010 0.000 1.958 420 A HA -0.206 4.115 4.320 0.002 0.000 0.221 420 A C 2.263 179.859 177.584 0.020 0.000 1.178 420 A CA 1.995 54.043 52.037 0.019 0.000 0.642 420 A CB -0.389 18.622 19.000 0.018 0.000 0.816 420 A HN 0.232 nan 8.150 nan 0.000 0.453 421 S N -0.601 115.109 115.700 0.016 0.000 2.400 421 S HA -0.172 4.299 4.470 0.002 0.000 0.232 421 S C 1.871 176.482 174.600 0.018 0.000 1.025 421 S CA 1.917 60.127 58.200 0.016 0.000 0.993 421 S CB -0.160 63.047 63.200 0.012 0.000 0.808 421 S HN 0.729 nan 8.310 nan 0.000 0.478 422 K N 0.925 121.336 120.400 0.018 0.000 2.244 422 K HA 0.096 4.417 4.320 0.002 0.000 0.200 422 K C 1.534 178.151 176.600 0.028 0.000 1.052 422 K CA 0.941 57.240 56.287 0.020 0.000 0.980 422 K CB -0.028 32.482 32.500 0.016 0.000 0.838 422 K HN 0.391 nan 8.250 nan 0.000 0.481 423 N N 0.830 119.550 118.700 0.034 0.000 2.325 423 N HA 0.023 4.764 4.740 0.002 0.000 0.182 423 N C 0.307 175.849 175.510 0.055 0.000 1.088 423 N CA 0.133 53.212 53.050 0.049 0.000 0.879 423 N CB -0.122 38.400 38.487 0.058 0.000 0.983 423 N HN 0.068 nan 8.380 nan 0.000 0.471 424 L N -1.701 119.548 121.223 0.043 0.000 4.291 424 L HA -0.194 4.147 4.340 0.002 0.000 0.413 424 L C -0.469 176.430 176.870 0.048 0.000 1.162 424 L CA 0.367 55.232 54.840 0.040 0.000 0.961 424 L CB -1.806 40.275 42.059 0.038 0.000 2.095 424 L HN 0.257 nan 8.230 nan 0.000 0.838 425 M N -0.072 119.562 119.600 0.057 0.000 2.471 425 M HA 0.666 5.147 4.480 0.002 0.000 0.309 425 M C 0.667 176.997 176.300 0.050 0.000 1.186 425 M CA 0.159 55.499 55.300 0.066 0.000 1.008 425 M CB 1.747 34.405 32.600 0.096 0.000 1.551 425 M HN 0.297 nan 8.290 nan 0.000 0.477 426 S N -1.059 114.673 115.700 0.053 0.000 2.685 426 S HA 0.494 4.965 4.470 0.002 0.000 0.282 426 S C 0.533 175.162 174.600 0.047 0.000 1.159 426 S CA -0.540 57.685 58.200 0.042 0.000 0.833 426 S CB 1.156 64.378 63.200 0.037 0.000 1.151 426 S HN 0.621 nan 8.310 nan 0.000 0.485 427 T N 1.550 116.128 114.554 0.040 0.000 2.759 427 T HA -0.140 4.211 4.350 0.002 0.000 0.269 427 T C 1.612 176.347 174.700 0.059 0.000 1.042 427 T CA 2.213 64.341 62.100 0.047 0.000 1.140 427 T CB -0.495 68.396 68.868 0.038 0.000 0.864 427 T HN 0.605 nan 8.240 nan 0.000 0.455 428 Q N 1.139 120.969 119.800 0.051 0.000 2.046 428 Q HA -0.023 4.318 4.340 0.002 0.000 0.200 428 Q C 2.718 178.753 176.000 0.058 0.000 0.975 428 Q CA 1.685 57.519 55.803 0.051 0.000 0.836 428 Q CB -0.555 28.207 28.738 0.040 0.000 0.896 428 Q HN 0.690 nan 8.270 nan 0.000 0.428 429 S N -0.247 115.489 115.700 0.060 0.000 2.406 429 S HA -0.037 4.434 4.470 0.002 0.000 0.228 429 S C 1.893 176.548 174.600 0.091 0.000 1.020 429 S CA 0.635 58.873 58.200 0.064 0.000 0.965 429 S CB -0.389 62.846 63.200 0.058 0.000 0.798 429 S HN 0.268 nan 8.310 nan 0.000 0.488 430 L N 1.467 122.763 121.223 0.121 0.000 2.109 430 L HA 0.106 4.447 4.340 0.002 0.000 0.207 430 L C 2.961 179.974 176.870 0.237 0.000 1.086 430 L CA 1.053 56.017 54.840 0.207 0.000 0.760 430 L CB -1.063 41.101 42.059 0.175 0.000 0.910 430 L HN 0.509 nan 8.230 nan 0.000 0.437 431 G N 0.249 109.142 108.800 0.155 0.000 2.432 431 G HA2 -0.206 3.755 3.960 0.002 0.000 0.219 431 G HA3 -0.206 3.755 3.960 0.002 0.000 0.219 431 G C 1.602 176.558 174.900 0.093 0.000 1.135 431 G CA 0.559 45.740 45.100 0.136 0.000 0.767 431 G HN 0.282 nan 8.290 nan 0.000 0.550 432 I N 0.261 120.870 120.570 0.065 0.000 2.286 432 I HA -0.149 4.022 4.170 0.002 0.000 0.248 432 I C 2.694 178.804 176.117 -0.011 0.000 1.115 432 I CA 0.477 61.794 61.300 0.028 0.000 1.392 432 I CB -0.084 37.930 38.000 0.023 0.000 1.065 432 I HN 0.044 nan 8.210 nan 0.000 0.418 433 V N -0.016 119.877 119.914 -0.035 0.000 2.283 433 V HA -0.223 3.898 4.120 0.002 0.000 0.243 433 V C 1.970 177.866 176.094 -0.330 0.000 1.039 433 V CA 1.902 64.077 62.300 -0.208 0.000 1.016 433 V CB -0.534 31.106 31.823 -0.305 0.000 0.650 433 V HN 0.257 nan 8.190 nan 0.000 0.449 434 F N 0.710 120.640 119.950 -0.034 0.000 2.664 434 F HA 0.239 4.767 4.527 0.002 0.000 0.296 434 F C 2.228 177.985 175.800 -0.071 0.000 1.125 434 F CA 0.706 58.660 58.000 -0.078 0.000 1.444 434 F CB -0.687 38.233 39.000 -0.133 0.000 1.114 434 F HN 0.162 nan 8.300 nan 0.000 0.576 435 G N 1.652 110.495 108.800 0.072 0.000 2.511 435 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 435 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 435 G C -0.702 174.172 174.900 -0.042 0.000 1.218 435 G CA 0.849 45.947 45.100 -0.003 0.000 0.788 435 G HN 0.185 nan 8.290 nan 0.000 0.560 436 P HA 0.001 nan 4.420 nan 0.000 0.218 436 P C 1.954 179.233 177.300 -0.035 0.000 1.149 436 P CA 1.532 64.610 63.100 -0.037 0.000 0.817 436 P CB -0.191 31.491 31.700 -0.030 0.000 0.785 437 T N -0.631 113.899 114.554 -0.040 0.000 2.821 437 T HA -0.016 4.335 4.350 0.002 0.000 0.267 437 T C 1.549 176.268 174.700 0.031 0.000 1.046 437 T CA 1.096 63.191 62.100 -0.008 0.000 1.139 437 T CB -0.509 68.309 68.868 -0.082 0.000 0.871 437 T HN 0.086 nan 8.240 nan 0.000 0.454 438 L N -0.950 120.282 121.223 0.016 0.000 2.575 438 L HA 0.317 4.658 4.340 0.002 0.000 0.228 438 L C 1.600 178.508 176.870 0.065 0.000 1.075 438 L CA 0.349 55.230 54.840 0.068 0.000 0.867 438 L CB 0.096 42.238 42.059 0.139 0.000 1.097 438 L HN 0.180 nan 8.230 nan 0.000 0.485 439 L N -1.504 119.648 121.223 -0.118 0.000 2.609 439 L HA 0.242 4.583 4.340 0.002 0.000 0.230 439 L C 1.173 177.943 176.870 -0.168 0.000 1.064 439 L CA 0.113 54.842 54.840 -0.185 0.000 0.873 439 L CB 0.150 42.017 42.059 -0.319 0.000 1.139 439 L HN 0.068 nan 8.230 nan 0.000 0.490 440 R N 0.559 120.992 120.500 -0.113 0.000 3.416 440 R HA -0.255 4.086 4.340 0.002 0.000 0.263 440 R C 0.635 176.871 176.300 -0.107 0.000 1.053 440 R CA 0.405 56.464 56.100 -0.068 0.000 0.705 440 R CB -1.070 29.216 30.300 -0.023 0.000 1.124 440 R HN 0.418 nan 8.270 nan 0.000 0.444 441 A N -0.253 122.436 122.820 -0.219 0.000 2.308 441 A HA 0.068 4.389 4.320 0.002 0.000 0.217 441 A C 1.407 178.919 177.584 -0.121 0.000 1.216 441 A CA 0.448 52.230 52.037 -0.426 0.000 0.864 441 A CB 0.130 18.580 19.000 -0.917 0.000 0.902 441 A HN 0.548 nan 8.150 nan 0.000 0.499 442 E N 0.680 120.873 120.200 -0.012 0.000 2.065 442 E HA -0.228 4.123 4.350 0.002 0.000 0.201 442 E C 1.679 178.338 176.600 0.099 0.000 1.016 442 E CA 1.790 58.225 56.400 0.059 0.000 0.818 442 E CB -0.222 29.493 29.700 0.025 0.000 0.749 442 E HN 0.591 nan 8.360 nan 0.000 0.453 443 N N 0.276 119.013 118.700 0.062 0.000 2.353 443 N HA -0.050 4.691 4.740 0.002 0.000 0.185 443 N C -0.570 174.989 175.510 0.082 0.000 1.098 443 N CA 0.090 53.175 53.050 0.058 0.000 0.872 443 N CB 0.244 38.746 38.487 0.025 0.000 0.970 443 N HN -0.021 nan 8.380 nan 0.000 0.467 444 E N 0.607 120.867 120.200 0.101 0.000 2.481 444 E HA -0.046 4.305 4.350 0.002 0.000 0.263 444 E C -0.031 176.730 176.600 0.269 0.000 0.992 444 E CA 0.447 56.919 56.400 0.119 0.000 0.938 444 E CB -0.071 29.619 29.700 -0.017 0.000 0.933 444 E HN 0.198 nan 8.360 nan 0.000 0.453 445 T N 1.186 115.853 114.554 0.188 0.000 2.928 445 T HA 0.442 4.793 4.350 0.002 0.000 0.305 445 T C 0.775 175.603 174.700 0.213 0.000 1.035 445 T CA 0.226 62.414 62.100 0.147 0.000 1.145 445 T CB 0.653 69.577 68.868 0.092 0.000 0.963 445 T HN 0.672 nan 8.240 nan 0.000 0.545 446 G N 2.403 111.233 108.800 0.048 0.000 2.270 446 G HA2 -0.016 3.945 3.960 0.002 0.000 0.268 446 G HA3 -0.016 3.945 3.960 0.002 0.000 0.268 446 G C -1.181 173.556 174.900 -0.273 0.000 1.312 446 G CA -0.908 44.141 45.100 -0.084 0.000 1.050 446 G HN 0.816 nan 8.290 nan 0.000 0.474 447 N N 0.289 118.724 118.700 -0.441 0.000 2.455 447 N HA 0.426 5.167 4.740 0.002 0.000 0.280 447 N C 1.302 176.543 175.510 -0.447 0.000 1.055 447 N CA -0.123 52.721 53.050 -0.343 0.000 0.961 447 N CB 1.471 39.819 38.487 -0.232 0.000 1.121 447 N HN 0.631 nan 8.380 nan 0.000 0.476 448 M N 3.578 123.039 119.600 -0.231 0.000 2.216 448 M HA -0.003 4.478 4.480 0.002 0.000 0.264 448 M C 1.782 178.027 176.300 -0.091 0.000 1.080 448 M CA 1.217 56.438 55.300 -0.131 0.000 1.153 448 M CB -0.125 32.437 32.600 -0.063 0.000 1.356 448 M HN 0.693 nan 8.290 nan 0.000 0.432 449 A N 1.154 123.917 122.820 -0.096 0.000 1.884 449 A HA -0.239 4.082 4.320 0.002 0.000 0.219 449 A C 1.993 179.506 177.584 -0.118 0.000 1.197 449 A CA 2.217 54.206 52.037 -0.081 0.000 0.637 449 A CB -1.310 17.646 19.000 -0.073 0.000 0.827 449 A HN 0.626 nan 8.150 nan 0.000 0.450 450 I N -1.493 118.956 120.570 -0.203 0.000 2.179 450 I HA -0.295 3.876 4.170 0.002 0.000 0.242 450 I C 2.432 178.282 176.117 -0.445 0.000 1.088 450 I CA 1.813 62.897 61.300 -0.361 0.000 1.357 450 I CB -0.710 37.046 38.000 -0.407 0.000 1.051 450 I HN 0.496 nan 8.210 nan 0.000 0.409 451 H N -0.026 118.864 119.070 -0.300 0.000 2.421 451 H HA -0.135 4.422 4.556 0.002 0.000 0.298 451 H C 2.443 177.788 175.328 0.028 0.000 1.087 451 H CA 1.017 57.025 56.048 -0.067 0.000 1.330 451 H CB 0.040 29.845 29.762 0.071 0.000 1.388 451 H HN 0.312 nan 8.280 nan 0.000 0.526 452 M N -0.020 119.633 119.600 0.088 0.000 2.132 452 M HA -0.156 4.325 4.480 0.002 0.000 0.263 452 M C 2.370 178.711 176.300 0.068 0.000 1.065 452 M CA 1.019 56.357 55.300 0.062 0.000 1.122 452 M CB 0.069 32.683 32.600 0.022 0.000 1.365 452 M HN 0.098 nan 8.290 nan 0.000 0.411 453 V N -0.677 119.257 119.914 0.033 0.000 2.343 453 V HA -0.272 3.849 4.120 0.002 0.000 0.247 453 V C 2.189 178.401 176.094 0.196 0.000 1.051 453 V CA 1.642 63.986 62.300 0.072 0.000 1.036 453 V CB -1.016 30.827 31.823 0.032 0.000 0.654 453 V HN 0.318 nan 8.190 nan 0.000 0.451 454 Y N 1.666 122.040 120.300 0.123 0.000 2.097 454 Y HA -0.297 4.254 4.550 0.002 0.000 0.282 454 Y C 2.890 178.846 175.900 0.093 0.000 1.152 454 Y CA 1.697 59.866 58.100 0.115 0.000 1.136 454 Y CB -1.226 37.346 38.460 0.187 0.000 0.975 454 Y HN 0.526 nan 8.280 nan 0.000 0.498 455 Q N -0.387 119.595 119.800 0.303 0.000 2.123 455 Q HA -0.153 4.188 4.340 0.002 0.000 0.199 455 Q C 1.549 177.568 176.000 0.032 0.000 0.966 455 Q CA 1.571 57.452 55.803 0.130 0.000 0.845 455 Q CB -0.510 28.274 28.738 0.077 0.000 0.907 455 Q HN 0.269 nan 8.270 nan 0.000 0.439 456 N N 0.687 119.426 118.700 0.066 0.000 2.166 456 N HA -0.128 4.613 4.740 0.002 0.000 0.186 456 N C 1.810 177.350 175.510 0.051 0.000 1.019 456 N CA 1.297 54.378 53.050 0.052 0.000 0.856 456 N CB -0.174 38.347 38.487 0.056 0.000 0.993 456 N HN 0.287 nan 8.380 nan 0.000 0.426 457 Q N 0.426 120.268 119.800 0.069 0.000 2.119 457 Q HA 0.044 4.385 4.340 0.002 0.000 0.201 457 Q C 2.236 178.249 176.000 0.021 0.000 0.972 457 Q CA 0.694 56.530 55.803 0.056 0.000 0.847 457 Q CB -0.249 28.539 28.738 0.083 0.000 0.903 457 Q HN 0.467 nan 8.270 nan 0.000 0.433 458 I N 0.483 121.051 120.570 -0.003 0.000 2.202 458 I HA -0.248 3.923 4.170 0.002 0.000 0.242 458 I C 2.325 178.382 176.117 -0.100 0.000 1.091 458 I CA 1.099 62.362 61.300 -0.061 0.000 1.368 458 I CB -0.401 37.507 38.000 -0.154 0.000 1.058 458 I HN 0.050 nan 8.210 nan 0.000 0.410 459 A N 0.308 123.077 122.820 -0.084 0.000 1.902 459 A HA -0.228 4.093 4.320 0.002 0.000 0.217 459 A C 2.237 179.834 177.584 0.022 0.000 1.181 459 A CA 1.672 53.718 52.037 0.015 0.000 0.623 459 A CB -0.610 18.468 19.000 0.131 0.000 0.818 459 A HN 0.432 nan 8.150 nan 0.000 0.443 460 E N -0.872 119.346 120.200 0.030 0.000 2.085 460 E HA -0.216 4.135 4.350 0.002 0.000 0.194 460 E C 1.937 178.536 176.600 -0.002 0.000 0.994 460 E CA 1.338 57.756 56.400 0.031 0.000 0.801 460 E CB -0.255 29.467 29.700 0.036 0.000 0.743 460 E HN 0.503 nan 8.360 nan 0.000 0.453 461 L N 0.665 121.874 121.223 -0.023 0.000 2.093 461 L HA -0.144 4.197 4.340 0.002 0.000 0.208 461 L C 2.153 178.984 176.870 -0.065 0.000 1.085 461 L CA 1.493 56.317 54.840 -0.028 0.000 0.755 461 L CB -0.194 41.855 42.059 -0.017 0.000 0.904 461 L HN 0.127 nan 8.230 nan 0.000 0.435 462 M N -1.562 117.933 119.600 -0.176 0.000 2.213 462 M HA -0.153 4.328 4.480 0.002 0.000 0.263 462 M C 2.160 178.328 176.300 -0.221 0.000 1.062 462 M CA 1.326 56.426 55.300 -0.334 0.000 1.105 462 M CB -0.996 31.028 32.600 -0.959 0.000 1.385 462 M HN 0.336 nan 8.290 nan 0.000 0.417 463 L N 0.550 121.697 121.223 -0.126 0.000 2.034 463 L HA -0.050 4.291 4.340 0.002 0.000 0.203 463 L C 2.676 179.597 176.870 0.085 0.000 1.074 463 L CA 2.186 57.066 54.840 0.068 0.000 0.748 463 L CB -0.980 41.136 42.059 0.096 0.000 0.905 463 L HN 0.368 nan 8.230 nan 0.000 0.439 464 S N -1.549 114.181 115.700 0.050 0.000 2.453 464 S HA -0.028 4.443 4.470 0.002 0.000 0.231 464 S C 1.152 175.793 174.600 0.067 0.000 1.005 464 S CA 0.765 58.996 58.200 0.052 0.000 0.949 464 S CB -0.322 62.898 63.200 0.033 0.000 0.774 464 S HN 0.506 nan 8.310 nan 0.000 0.510 465 E N 0.103 120.344 120.200 0.068 0.000 2.685 465 E HA 0.220 4.571 4.350 0.002 0.000 0.208 465 E C 0.247 176.907 176.600 0.099 0.000 0.996 465 E CA -0.363 56.073 56.400 0.060 0.000 1.054 465 E CB -0.166 29.539 29.700 0.009 0.000 1.075 465 E HN 0.642 nan 8.360 nan 0.000 0.460 466 Y N 2.013 122.353 120.300 0.067 0.000 2.069 466 Y HA -0.363 4.188 4.550 0.001 0.000 0.278 466 Y C 2.166 178.179 175.900 0.189 0.000 1.175 466 Y CA 2.408 60.615 58.100 0.179 0.000 1.134 466 Y CB -0.143 38.385 38.460 0.112 0.000 0.965 466 Y HN -0.000 nan 8.280 nan 0.000 0.498 467 S N 0.117 115.899 115.700 0.136 0.000 2.356 467 S HA -0.191 4.280 4.470 0.002 0.000 0.223 467 S C 1.818 176.384 174.600 -0.057 0.000 1.032 467 S CA 1.739 59.961 58.200 0.036 0.000 1.005 467 S CB -0.262 63.007 63.200 0.114 0.000 0.867 467 S HN 0.487 nan 8.310 nan 0.000 0.449 468 K N 0.438 120.815 120.400 -0.039 0.000 2.217 468 K HA 0.128 4.449 4.320 0.002 0.000 0.202 468 K C 1.849 178.367 176.600 -0.135 0.000 1.051 468 K CA 0.788 57.034 56.287 -0.068 0.000 0.952 468 K CB -0.174 32.300 32.500 -0.045 0.000 0.736 468 K HN 0.355 nan 8.250 nan 0.000 0.453 469 I N -0.491 119.964 120.570 -0.192 0.000 2.400 469 I HA -0.149 4.022 4.170 0.002 0.000 0.248 469 I C 1.357 177.145 176.117 -0.548 0.000 1.109 469 I CA 1.256 62.333 61.300 -0.372 0.000 1.425 469 I CB 0.110 37.843 38.000 -0.444 0.000 1.094 469 I HN 0.002 nan 8.210 nan 0.000 0.425 470 F N 0.417 120.146 119.950 -0.368 0.000 2.704 470 F HA 0.403 4.931 4.527 0.001 0.000 0.304 470 F C 1.271 176.883 175.800 -0.313 0.000 1.094 470 F CA 0.318 58.079 58.000 -0.397 0.000 1.275 470 F CB 0.301 38.876 39.000 -0.708 0.000 1.073 470 F HN 0.096 nan 8.300 nan 0.000 0.586 471 G N 0.000 108.724 108.800 -0.127 0.000 5.446 471 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 471 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 471 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925