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 1zdu_1_A DATA FIRST_RESID 253 DATA SEQUENCE ASIPHLILEL LKCEPDEPQV QAKIMAYLQQ EQXXXXXXXK LSTFGLMCKM DATA SEQUENCE ADQTLFSIVE WARSSIFFRE LKVDDQMKLL QNCWSELLIL DHIYRQVVHG DATA SEQUENCE KEGSIFLVTG QQVDYSIIAS QAGATLNNLM SHAQELVAKL RSLQFDQREF DATA SEQUENCE VCLKFLVLFS LDVKNLENFQ LVEGVQEQVN AALLDYTMCN YPQQTEKFGQ DATA SEQUENCE LLLRLPEIRA ISMQAEEYLY YKHLNGDVPY NNLLIEMLHA 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 253 A HA 0.000 nan 4.320 nan 0.000 0.244 253 A C 0.000 177.576 177.584 -0.014 0.000 1.274 253 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 253 A CB 0.000 19.034 19.000 0.057 0.000 0.831 254 S N -0.041 115.646 115.700 -0.022 0.000 2.707 254 S HA 0.737 5.208 4.470 0.002 0.000 0.303 254 S C -0.996 173.669 174.600 0.108 0.000 1.132 254 S CA -0.369 57.839 58.200 0.014 0.000 1.046 254 S CB 0.447 63.628 63.200 -0.033 0.000 1.004 254 S HN 0.831 nan 8.310 nan 0.000 0.483 255 I N 3.456 124.110 120.570 0.140 0.000 2.382 255 I HA 0.380 4.551 4.170 0.002 0.000 0.285 255 I C -2.448 173.754 176.117 0.143 0.000 1.007 255 I CA -2.384 59.036 61.300 0.200 0.000 1.142 255 I CB 1.499 39.585 38.000 0.143 0.000 1.289 255 I HN 0.382 nan 8.210 nan 0.000 0.453 256 P HA -0.105 nan 4.420 nan 0.000 0.264 256 P C 0.845 178.218 177.300 0.121 0.000 1.179 256 P CA 0.285 63.455 63.100 0.117 0.000 0.763 256 P CB 0.449 32.212 31.700 0.105 0.000 0.806 257 H N 1.905 120.985 119.070 0.015 0.000 2.390 257 H HA -0.183 4.375 4.556 0.002 0.000 0.298 257 H C 1.587 176.910 175.328 -0.008 0.000 1.106 257 H CA 1.152 57.202 56.048 0.004 0.000 1.297 257 H CB 0.133 29.896 29.762 0.001 0.000 1.375 257 H HN 0.239 nan 8.280 nan 0.000 0.509 258 L N 1.173 122.341 121.223 -0.093 0.000 2.046 258 L HA -0.136 4.205 4.340 0.002 0.000 0.208 258 L C 2.281 179.050 176.870 -0.168 0.000 1.077 258 L CA 1.298 56.035 54.840 -0.173 0.000 0.747 258 L CB -0.553 41.453 42.059 -0.088 0.000 0.896 258 L HN 0.327 nan 8.230 nan 0.000 0.432 259 I N -1.197 119.312 120.570 -0.100 0.000 2.361 259 I HA -0.307 3.865 4.170 0.002 0.000 0.251 259 I C 2.329 178.397 176.117 -0.081 0.000 1.133 259 I CA 1.048 62.286 61.300 -0.104 0.000 1.413 259 I CB -0.319 37.629 38.000 -0.086 0.000 1.073 259 I HN 0.280 nan 8.210 nan 0.000 0.424 260 L N 0.305 121.500 121.223 -0.045 0.000 2.083 260 L HA -0.191 4.150 4.340 0.002 0.000 0.209 260 L C 2.651 179.487 176.870 -0.056 0.000 1.083 260 L CA 1.228 56.062 54.840 -0.010 0.000 0.752 260 L CB -0.533 41.573 42.059 0.079 0.000 0.899 260 L HN 0.266 nan 8.230 nan 0.000 0.433 261 E N 0.212 120.318 120.200 -0.155 0.000 2.107 261 E HA -0.143 4.208 4.350 0.002 0.000 0.191 261 E C 2.334 178.859 176.600 -0.125 0.000 0.982 261 E CA 1.003 57.299 56.400 -0.173 0.000 0.809 261 E CB -0.158 29.366 29.700 -0.294 0.000 0.756 261 E HN 0.519 nan 8.360 nan 0.000 0.459 262 L N 0.472 121.599 121.223 -0.161 0.000 2.201 262 L HA -0.116 4.225 4.340 0.002 0.000 0.212 262 L C 2.540 179.462 176.870 0.085 0.000 1.105 262 L CA 0.593 55.364 54.840 -0.116 0.000 0.775 262 L CB -0.427 41.447 42.059 -0.308 0.000 0.913 262 L HN 0.065 nan 8.230 nan 0.000 0.440 263 L N -0.232 121.011 121.223 0.034 0.000 2.156 263 L HA -0.159 4.183 4.340 0.002 0.000 0.208 263 L C 2.476 179.405 176.870 0.098 0.000 1.095 263 L CA 1.160 56.043 54.840 0.071 0.000 0.770 263 L CB -0.309 41.770 42.059 0.033 0.000 0.914 263 L HN 0.184 nan 8.230 nan 0.000 0.439 264 K N -0.832 119.610 120.400 0.070 0.000 2.362 264 K HA -0.109 4.213 4.320 0.002 0.000 0.200 264 K C 1.859 178.526 176.600 0.112 0.000 1.046 264 K CA 0.901 57.231 56.287 0.071 0.000 0.952 264 K CB -0.197 32.322 32.500 0.032 0.000 0.753 264 K HN 0.404 nan 8.250 nan 0.000 0.466 265 C N 1.665 121.071 119.300 0.176 0.000 2.562 265 C HA 0.093 4.555 4.460 0.002 0.000 0.266 265 C C 0.502 175.740 174.990 0.413 0.000 1.382 265 C CA -0.391 58.781 59.018 0.257 0.000 1.742 265 C CB -0.654 27.259 27.740 0.288 0.000 1.812 265 C HN 0.287 nan 8.230 nan 0.000 0.559 266 E N 3.010 123.398 120.200 0.313 0.000 2.299 266 E HA 0.176 4.527 4.350 0.002 0.000 0.272 266 E C -1.846 174.867 176.600 0.187 0.000 1.043 266 E CA -0.839 55.704 56.400 0.239 0.000 0.895 266 E CB 0.275 30.072 29.700 0.162 0.000 1.011 266 E HN 0.456 nan 8.360 nan 0.000 0.432 267 P HA 0.089 nan 4.420 nan 0.000 0.274 267 P C -0.369 176.994 177.300 0.106 0.000 1.246 267 P CA -0.463 62.722 63.100 0.142 0.000 0.795 267 P CB 0.675 32.463 31.700 0.146 0.000 1.006 268 D N 0.275 120.728 120.400 0.089 0.000 2.349 268 D HA -0.011 4.630 4.640 0.002 0.000 0.266 268 D C 1.315 177.659 176.300 0.073 0.000 1.293 268 D CA 0.318 54.363 54.000 0.074 0.000 0.926 268 D CB 0.145 40.982 40.800 0.061 0.000 1.090 268 D HN 0.242 nan 8.370 nan 0.000 0.502 269 E N 3.124 123.371 120.200 0.078 0.000 2.086 269 E HA -0.193 4.158 4.350 0.002 0.000 0.200 269 E C -0.747 175.892 176.600 0.064 0.000 1.012 269 E CA 1.160 57.607 56.400 0.079 0.000 0.812 269 E CB -0.383 29.373 29.700 0.094 0.000 0.743 269 E HN 0.512 nan 8.360 nan 0.000 0.453 270 P HA -0.161 nan 4.420 nan 0.000 0.219 270 P C 0.950 178.273 177.300 0.038 0.000 1.146 270 P CA 1.377 64.503 63.100 0.042 0.000 0.808 270 P CB 0.035 31.758 31.700 0.038 0.000 0.779 271 Q N -1.086 118.739 119.800 0.042 0.000 2.163 271 Q HA -0.040 4.301 4.340 0.002 0.000 0.198 271 Q C 2.061 178.083 176.000 0.036 0.000 0.954 271 Q CA 0.882 56.707 55.803 0.037 0.000 0.851 271 Q CB -0.463 28.299 28.738 0.040 0.000 0.928 271 Q HN 0.067 nan 8.270 nan 0.000 0.459 272 V N 1.109 121.050 119.914 0.045 0.000 2.407 272 V HA -0.314 3.808 4.120 0.002 0.000 0.248 272 V C 2.262 178.376 176.094 0.034 0.000 1.055 272 V CA 2.068 64.394 62.300 0.043 0.000 1.049 272 V CB -0.558 31.300 31.823 0.060 0.000 0.662 272 V HN 0.409 nan 8.190 nan 0.000 0.455 273 Q N -0.137 119.685 119.800 0.037 0.000 2.050 273 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 273 Q C 2.170 178.178 176.000 0.014 0.000 0.980 273 Q CA 2.071 57.890 55.803 0.027 0.000 0.840 273 Q CB -0.248 28.509 28.738 0.030 0.000 0.898 273 Q HN 0.638 nan 8.270 nan 0.000 0.424 274 A N 0.572 123.401 122.820 0.016 0.000 2.072 274 A HA -0.066 4.255 4.320 0.002 0.000 0.216 274 A C 1.952 179.546 177.584 0.018 0.000 1.156 274 A CA 0.765 52.810 52.037 0.012 0.000 0.701 274 A CB -0.311 18.696 19.000 0.012 0.000 0.816 274 A HN 0.219 nan 8.150 nan 0.000 0.458 275 K N 0.535 120.946 120.400 0.018 0.000 2.057 275 K HA -0.086 4.236 4.320 0.002 0.000 0.207 275 K C 1.624 178.241 176.600 0.028 0.000 1.049 275 K CA 1.685 57.981 56.287 0.015 0.000 0.931 275 K CB -0.321 32.179 32.500 0.000 0.000 0.714 275 K HN 0.508 nan 8.250 nan 0.000 0.440 276 I N 0.549 121.133 120.570 0.024 0.000 2.500 276 I HA -0.201 3.970 4.170 0.002 0.000 0.252 276 I C 2.523 178.695 176.117 0.091 0.000 1.142 276 I CA 0.452 61.783 61.300 0.051 0.000 1.451 276 I CB -0.095 37.919 38.000 0.022 0.000 1.093 276 I HN 0.139 nan 8.210 nan 0.000 0.430 277 M N 0.964 120.588 119.600 0.041 0.000 2.132 277 M HA -0.087 4.394 4.480 0.002 0.000 0.263 277 M C 2.289 178.599 176.300 0.016 0.000 1.065 277 M CA 2.026 57.335 55.300 0.016 0.000 1.122 277 M CB -0.459 32.137 32.600 -0.007 0.000 1.365 277 M HN 0.212 nan 8.290 nan 0.000 0.411 278 A N -1.210 121.628 122.820 0.031 0.000 1.902 278 A HA -0.216 4.105 4.320 0.002 0.000 0.217 278 A C 2.179 179.782 177.584 0.031 0.000 1.181 278 A CA 1.764 53.814 52.037 0.022 0.000 0.623 278 A CB -1.433 17.584 19.000 0.027 0.000 0.818 278 A HN 0.710 nan 8.150 nan 0.000 0.443 279 Y N 0.387 120.652 120.300 -0.058 0.000 2.165 279 Y HA -0.165 4.388 4.550 0.004 0.000 0.286 279 Y C 1.839 177.698 175.900 -0.068 0.000 1.155 279 Y CA 1.929 59.986 58.100 -0.073 0.000 1.164 279 Y CB -0.232 38.166 38.460 -0.103 0.000 0.978 279 Y HN 0.205 nan 8.280 nan 0.000 0.513 280 L N 0.116 121.221 121.223 -0.197 0.000 2.156 280 L HA -0.196 4.145 4.340 0.002 0.000 0.208 280 L C 2.493 179.230 176.870 -0.222 0.000 1.095 280 L CA 1.263 55.934 54.840 -0.281 0.000 0.770 280 L CB -0.492 41.512 42.059 -0.092 0.000 0.914 280 L HN 0.304 nan 8.230 nan 0.000 0.439 281 Q N -0.705 119.011 119.800 -0.140 0.000 2.167 281 Q HA -0.256 4.086 4.340 0.002 0.000 0.202 281 Q C 2.133 178.059 176.000 -0.123 0.000 0.970 281 Q CA 1.244 56.983 55.803 -0.105 0.000 0.855 281 Q CB 0.028 28.728 28.738 -0.063 0.000 0.911 281 Q HN 0.405 nan 8.270 nan 0.000 0.438 282 Q N 0.853 120.557 119.800 -0.160 0.000 2.049 282 Q HA -0.118 4.224 4.340 0.002 0.000 0.198 282 Q C 1.458 177.347 176.000 -0.185 0.000 0.971 282 Q CA 1.055 56.770 55.803 -0.147 0.000 0.833 282 Q CB 0.249 28.912 28.738 -0.125 0.000 0.896 282 Q HN 0.218 nan 8.270 nan 0.000 0.434 283 E N 0.486 120.499 120.200 -0.312 0.000 2.501 283 E HA -0.138 4.213 4.350 0.002 0.000 0.203 283 E C -0.165 176.333 176.600 -0.170 0.000 1.072 283 E CA 0.365 56.599 56.400 -0.277 0.000 0.885 283 E CB -0.030 29.411 29.700 -0.432 0.000 0.813 283 E HN 0.388 nan 8.360 nan 0.000 0.556 293 L N 2.348 123.563 121.223 -0.014 0.000 2.685 293 L HA -0.130 4.212 4.340 0.002 0.000 0.305 293 L C 0.877 177.749 176.870 0.004 0.000 1.258 293 L CA 0.988 55.822 54.840 -0.010 0.000 0.876 293 L CB 0.358 42.399 42.059 -0.031 0.000 1.124 293 L HN 0.696 nan 8.230 nan 0.000 0.507 294 S N 1.444 117.158 115.700 0.023 0.000 2.690 294 S HA 0.293 4.764 4.470 0.002 0.000 0.291 294 S C 0.947 175.580 174.600 0.054 0.000 1.138 294 S CA -0.243 57.985 58.200 0.046 0.000 1.013 294 S CB 1.850 65.095 63.200 0.075 0.000 1.053 294 S HN 0.671 nan 8.310 nan 0.000 0.539 295 T N 1.504 116.102 114.554 0.072 0.000 2.652 295 T HA -0.094 4.257 4.350 0.002 0.000 0.267 295 T C 1.276 176.037 174.700 0.102 0.000 1.039 295 T CA 1.958 64.101 62.100 0.072 0.000 1.153 295 T CB -0.682 68.235 68.868 0.081 0.000 0.863 295 T HN 0.647 nan 8.240 nan 0.000 0.428 296 F N 1.960 121.925 119.950 0.024 0.000 2.186 296 F HA 0.122 4.647 4.527 -0.003 0.000 0.299 296 F C 2.338 178.159 175.800 0.035 0.000 1.090 296 F CA 1.072 59.097 58.000 0.041 0.000 1.307 296 F CB -0.729 38.301 39.000 0.050 0.000 1.019 296 F HN 0.160 nan 8.300 nan 0.000 0.489 297 G N 0.572 109.381 108.800 0.015 0.000 2.422 297 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 297 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 297 G C 1.649 176.479 174.900 -0.117 0.000 1.146 297 G CA 0.910 45.968 45.100 -0.069 0.000 0.769 297 G HN 0.452 nan 8.290 nan 0.000 0.547 298 L N 0.145 121.321 121.223 -0.077 0.000 2.083 298 L HA 0.047 4.389 4.340 0.002 0.000 0.209 298 L C 2.689 179.506 176.870 -0.089 0.000 1.083 298 L CA 1.385 56.183 54.840 -0.071 0.000 0.752 298 L CB -0.123 41.908 42.059 -0.047 0.000 0.899 298 L HN 0.097 nan 8.230 nan 0.000 0.433 299 M N -2.026 117.492 119.600 -0.137 0.000 2.349 299 M HA -0.158 4.323 4.480 0.002 0.000 0.266 299 M C 2.346 178.534 176.300 -0.185 0.000 1.076 299 M CA 0.897 56.113 55.300 -0.140 0.000 1.126 299 M CB -1.313 31.206 32.600 -0.135 0.000 1.392 299 M HN 0.393 nan 8.290 nan 0.000 0.440 300 C N 0.605 119.722 119.300 -0.305 0.000 2.450 300 C HA -0.090 4.372 4.460 0.002 0.000 0.279 300 C C 2.668 177.600 174.990 -0.095 0.000 1.335 300 C CA 0.718 59.586 59.018 -0.251 0.000 1.749 300 C CB -0.719 26.819 27.740 -0.336 0.000 1.963 300 C HN 0.522 nan 8.230 nan 0.000 0.501 301 K N 0.316 120.684 120.400 -0.053 0.000 2.155 301 K HA -0.086 4.235 4.320 0.002 0.000 0.203 301 K C 2.070 178.718 176.600 0.081 0.000 1.052 301 K CA 1.064 57.385 56.287 0.056 0.000 0.948 301 K CB -0.242 32.317 32.500 0.098 0.000 0.728 301 K HN 0.533 nan 8.250 nan 0.000 0.448 302 M N 0.416 120.034 119.600 0.031 0.000 2.200 302 M HA -0.075 4.406 4.480 0.002 0.000 0.265 302 M C 2.057 178.368 176.300 0.020 0.000 1.066 302 M CA 1.343 56.660 55.300 0.029 0.000 1.127 302 M CB 0.020 32.622 32.600 0.004 0.000 1.379 302 M HN 0.135 nan 8.290 nan 0.000 0.420 303 A N -0.058 122.768 122.820 0.010 0.000 1.929 303 A HA -0.189 4.132 4.320 0.002 0.000 0.216 303 A C 1.653 179.277 177.584 0.068 0.000 1.176 303 A CA 2.013 54.074 52.037 0.041 0.000 0.628 303 A CB -0.899 18.122 19.000 0.036 0.000 0.816 303 A HN 0.660 nan 8.150 nan 0.000 0.444 304 D N -0.922 119.504 120.400 0.043 0.000 2.084 304 D HA -0.188 4.454 4.640 0.002 0.000 0.194 304 D C 2.023 178.396 176.300 0.121 0.000 0.990 304 D CA 1.537 55.580 54.000 0.071 0.000 0.826 304 D CB -0.097 40.721 40.800 0.030 0.000 0.971 304 D HN 0.296 nan 8.370 nan 0.000 0.453 305 Q N -0.436 119.334 119.800 -0.051 0.000 2.224 305 Q HA -0.073 4.268 4.340 0.002 0.000 0.203 305 Q C 2.263 178.277 176.000 0.022 0.000 0.970 305 Q CA 1.337 57.030 55.803 -0.183 0.000 0.865 305 Q CB -0.414 28.115 28.738 -0.349 0.000 0.922 305 Q HN 0.408 nan 8.270 nan 0.000 0.445 306 T N 1.456 116.046 114.554 0.060 0.000 2.867 306 T HA -0.116 4.236 4.350 0.002 0.000 0.268 306 T C 1.757 176.539 174.700 0.136 0.000 1.057 306 T CA 0.607 62.763 62.100 0.092 0.000 1.136 306 T CB -0.116 68.805 68.868 0.088 0.000 0.874 306 T HN 0.071 nan 8.240 nan 0.000 0.466 307 L N 0.250 121.574 121.223 0.169 0.000 2.156 307 L HA 0.202 4.543 4.340 0.002 0.000 0.208 307 L C 1.771 178.724 176.870 0.140 0.000 1.095 307 L CA 1.295 56.230 54.840 0.158 0.000 0.770 307 L CB -0.925 41.215 42.059 0.135 0.000 0.914 307 L HN 0.138 nan 8.230 nan 0.000 0.439 308 F N -0.754 119.179 119.950 -0.028 0.000 2.126 308 F HA -0.242 4.286 4.527 0.002 0.000 0.299 308 F C 2.985 178.788 175.800 0.004 0.000 1.096 308 F CA 1.780 59.759 58.000 -0.035 0.000 1.255 308 F CB -1.145 37.807 39.000 -0.080 0.000 0.997 308 F HN 0.189 nan 8.300 nan 0.000 0.479 309 S N 0.085 115.915 115.700 0.216 0.000 2.402 309 S HA -0.136 4.335 4.470 0.002 0.000 0.229 309 S C 2.121 176.817 174.600 0.160 0.000 1.021 309 S CA 1.151 59.444 58.200 0.154 0.000 0.974 309 S CB -0.469 62.799 63.200 0.114 0.000 0.800 309 S HN 0.344 nan 8.310 nan 0.000 0.484 310 I N 0.980 121.636 120.570 0.144 0.000 2.286 310 I HA -0.085 4.086 4.170 0.002 0.000 0.245 310 I C 2.248 178.492 176.117 0.212 0.000 1.104 310 I CA 0.906 62.309 61.300 0.171 0.000 1.397 310 I CB -0.391 37.679 38.000 0.117 0.000 1.072 310 I HN 0.213 nan 8.210 nan 0.000 0.417 311 V N 0.752 120.721 119.914 0.091 0.000 2.515 311 V HA -0.266 3.855 4.120 0.002 0.000 0.250 311 V C 2.426 178.530 176.094 0.017 0.000 1.058 311 V CA 1.807 64.113 62.300 0.009 0.000 1.064 311 V CB -0.624 31.157 31.823 -0.070 0.000 0.675 311 V HN 0.465 nan 8.190 nan 0.000 0.461 312 E N -0.774 119.471 120.200 0.074 0.000 2.077 312 E HA -0.289 4.062 4.350 0.002 0.000 0.193 312 E C 2.037 178.691 176.600 0.090 0.000 0.989 312 E CA 1.807 58.255 56.400 0.080 0.000 0.800 312 E CB -0.225 29.543 29.700 0.114 0.000 0.746 312 E HN 0.749 nan 8.360 nan 0.000 0.452 313 W N 1.073 122.347 121.300 -0.043 0.000 2.381 313 W HA -0.102 4.560 4.660 0.003 0.000 0.301 313 W C 2.030 178.474 176.519 -0.125 0.000 1.205 313 W CA 2.039 59.350 57.345 -0.056 0.000 1.285 313 W CB -0.489 28.939 29.460 -0.053 0.000 1.133 313 W HN 0.100 nan 8.180 nan 0.000 0.521 314 A N 0.937 123.394 122.820 -0.605 0.000 1.930 314 A HA -0.155 4.166 4.320 0.002 0.000 0.217 314 A C 2.158 179.356 177.584 -0.644 0.000 1.175 314 A CA 1.679 52.974 52.037 -1.238 0.000 0.627 314 A CB -0.940 17.337 19.000 -1.205 0.000 0.815 314 A HN 0.440 nan 8.150 nan 0.000 0.443 315 R N 0.311 120.681 120.500 -0.217 0.000 2.152 315 R HA -0.094 4.247 4.340 0.002 0.000 0.232 315 R C 1.164 177.478 176.300 0.024 0.000 1.117 315 R CA 1.630 57.763 56.100 0.055 0.000 0.981 315 R CB -0.104 30.216 30.300 0.034 0.000 0.870 315 R HN 0.615 nan 8.270 nan 0.000 0.451 316 S N -1.011 114.642 115.700 -0.078 0.000 2.664 316 S HA 0.269 4.740 4.470 0.002 0.000 0.245 316 S C -0.135 174.402 174.600 -0.106 0.000 1.019 316 S CA -0.814 57.353 58.200 -0.055 0.000 0.996 316 S CB 0.966 64.150 63.200 -0.026 0.000 0.878 316 S HN -0.023 nan 8.310 nan 0.000 0.493 317 S N 1.237 116.826 115.700 -0.187 0.000 2.652 317 S HA 0.485 4.956 4.470 0.002 0.000 0.270 317 S C 1.327 175.933 174.600 0.010 0.000 1.243 317 S CA -0.707 57.404 58.200 -0.149 0.000 0.999 317 S CB 0.570 63.513 63.200 -0.429 0.000 0.973 317 S HN 0.290 nan 8.310 nan 0.000 0.544 318 I N 0.303 120.866 120.570 -0.012 0.000 2.099 318 I HA -0.189 3.982 4.170 0.002 0.000 0.239 318 I C 1.447 177.352 176.117 -0.353 0.000 1.066 318 I CA 1.980 63.066 61.300 -0.357 0.000 1.324 318 I CB -0.357 37.131 38.000 -0.853 0.000 1.037 318 I HN 0.615 nan 8.210 nan 0.000 0.401 319 F N -1.869 118.205 119.950 0.208 0.000 2.698 319 F HA 0.085 4.613 4.527 0.002 0.000 0.295 319 F C 2.023 178.031 175.800 0.347 0.000 1.124 319 F CA 0.184 58.289 58.000 0.175 0.000 1.426 319 F CB -0.420 38.552 39.000 -0.047 0.000 1.120 319 F HN -0.090 nan 8.300 nan 0.000 0.583 320 F N 2.370 122.580 119.950 0.433 0.000 2.206 320 F HA -0.086 4.442 4.527 0.002 0.000 0.298 320 F C 2.781 178.612 175.800 0.051 0.000 1.090 320 F CA 1.170 59.290 58.000 0.200 0.000 1.323 320 F CB -0.259 38.718 39.000 -0.039 0.000 1.028 320 F HN -0.161 nan 8.300 nan 0.000 0.492 321 R N 0.437 121.037 120.500 0.168 0.000 2.200 321 R HA -0.180 4.161 4.340 0.002 0.000 0.234 321 R C 1.311 177.605 176.300 -0.011 0.000 1.127 321 R CA 1.973 58.099 56.100 0.044 0.000 0.989 321 R CB -0.996 29.318 30.300 0.024 0.000 0.869 321 R HN 0.348 nan 8.270 nan 0.000 0.459 322 E N 0.691 120.901 120.200 0.016 0.000 2.478 322 E HA 0.170 4.521 4.350 0.002 0.000 0.194 322 E C 0.082 176.668 176.600 -0.024 0.000 1.045 322 E CA -0.112 56.293 56.400 0.009 0.000 0.868 322 E CB 0.205 29.939 29.700 0.056 0.000 0.885 322 E HN 0.267 nan 8.360 nan 0.000 0.505 323 L N 1.588 122.755 121.223 -0.094 0.000 2.418 323 L HA 0.158 4.500 4.340 0.002 0.000 0.265 323 L C 0.667 177.447 176.870 -0.150 0.000 1.143 323 L CA -0.443 54.311 54.840 -0.144 0.000 0.809 323 L CB 0.655 42.539 42.059 -0.290 0.000 1.124 323 L HN -0.087 nan 8.230 nan 0.000 0.456 324 K N 0.910 121.246 120.400 -0.107 0.000 2.319 324 K HA 0.036 4.357 4.320 0.002 0.000 0.265 324 K C 1.035 177.558 176.600 -0.128 0.000 1.000 324 K CA -0.244 55.988 56.287 -0.091 0.000 0.943 324 K CB 1.200 33.667 32.500 -0.055 0.000 0.950 324 K HN 0.364 nan 8.250 nan 0.000 0.485 325 V N 2.059 121.913 119.914 -0.101 0.000 2.392 325 V HA -0.263 3.858 4.120 0.002 0.000 0.249 325 V C 1.593 177.633 176.094 -0.090 0.000 1.059 325 V CA 1.850 64.090 62.300 -0.101 0.000 1.051 325 V CB -0.414 31.371 31.823 -0.063 0.000 0.658 325 V HN 0.695 nan 8.190 nan 0.000 0.455 326 D N -0.179 120.181 120.400 -0.067 0.000 2.178 326 D HA -0.143 4.498 4.640 0.002 0.000 0.202 326 D C 1.853 178.124 176.300 -0.048 0.000 0.974 326 D CA 1.278 55.251 54.000 -0.045 0.000 0.841 326 D CB -0.181 40.602 40.800 -0.028 0.000 0.953 326 D HN 0.432 nan 8.370 nan 0.000 0.478 327 D N 0.708 121.064 120.400 -0.075 0.000 2.123 327 D HA -0.087 4.554 4.640 0.002 0.000 0.200 327 D C 2.155 178.370 176.300 -0.141 0.000 0.976 327 D CA 0.648 54.601 54.000 -0.079 0.000 0.831 327 D CB -0.184 40.566 40.800 -0.083 0.000 0.974 327 D HN 0.274 nan 8.370 nan 0.000 0.469 328 Q N -0.311 119.327 119.800 -0.270 0.000 2.096 328 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 328 Q C 2.282 178.282 176.000 0.000 0.000 0.982 328 Q CA 1.144 56.721 55.803 -0.377 0.000 0.850 328 Q CB -0.097 28.334 28.738 -0.512 0.000 0.901 328 Q HN 0.336 nan 8.270 nan 0.000 0.422 329 M N 0.223 119.814 119.600 -0.015 0.000 2.099 329 M HA -0.178 4.303 4.480 0.002 0.000 0.262 329 M C 2.036 178.362 176.300 0.043 0.000 1.067 329 M CA 1.508 56.821 55.300 0.022 0.000 1.124 329 M CB -0.150 32.445 32.600 -0.008 0.000 1.353 329 M HN 0.024 nan 8.290 nan 0.000 0.410 330 K N 0.512 120.930 120.400 0.030 0.000 2.044 330 K HA -0.153 4.169 4.320 0.002 0.000 0.210 330 K C 1.879 178.526 176.600 0.077 0.000 1.049 330 K CA 1.328 57.645 56.287 0.051 0.000 0.927 330 K CB -0.406 32.120 32.500 0.043 0.000 0.713 330 K HN 0.316 nan 8.250 nan 0.000 0.443 331 L N 0.613 121.881 121.223 0.076 0.000 2.017 331 L HA -0.204 4.137 4.340 0.002 0.000 0.208 331 L C 2.367 179.299 176.870 0.105 0.000 1.073 331 L CA 1.213 56.105 54.840 0.086 0.000 0.745 331 L CB -0.378 41.732 42.059 0.085 0.000 0.894 331 L HN 0.211 nan 8.230 nan 0.000 0.432 332 L N -1.010 120.296 121.223 0.139 0.000 2.179 332 L HA -0.159 4.183 4.340 0.002 0.000 0.208 332 L C 2.575 179.576 176.870 0.218 0.000 1.096 332 L CA 0.821 55.746 54.840 0.142 0.000 0.779 332 L CB -0.286 41.846 42.059 0.123 0.000 0.922 332 L HN 0.287 nan 8.230 nan 0.000 0.443 333 Q N -0.398 119.507 119.800 0.175 0.000 2.226 333 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 333 Q C 1.730 177.928 176.000 0.330 0.000 0.975 333 Q CA 1.557 57.499 55.803 0.230 0.000 0.866 333 Q CB -0.121 28.688 28.738 0.119 0.000 0.915 333 Q HN 0.418 nan 8.270 nan 0.000 0.440 334 N N -0.424 118.400 118.700 0.208 0.000 2.376 334 N HA -0.087 4.654 4.740 0.002 0.000 0.177 334 N C 1.146 176.706 175.510 0.082 0.000 1.024 334 N CA 1.126 54.261 53.050 0.141 0.000 0.893 334 N CB 0.268 38.814 38.487 0.099 0.000 0.980 334 N HN 0.394 nan 8.380 nan 0.000 0.439 335 C N -0.375 118.981 119.300 0.093 0.000 3.512 335 C HA 0.434 4.895 4.460 0.002 0.000 0.276 335 C C 2.148 177.128 174.990 -0.016 0.000 1.592 335 C CA -0.951 58.065 59.018 -0.005 0.000 1.803 335 C CB -1.643 26.098 27.740 0.002 0.000 2.996 335 C HN 0.532 nan 8.230 nan 0.000 0.590 336 W N 2.932 124.233 121.300 0.002 0.000 2.358 336 W HA -0.056 4.604 4.660 -0.000 0.000 0.303 336 W C 1.897 178.422 176.519 0.010 0.000 1.208 336 W CA 1.699 59.042 57.345 -0.002 0.000 1.274 336 W CB -1.743 27.712 29.460 -0.009 0.000 1.138 336 W HN 0.560 nan 8.180 nan 0.000 0.515 337 S N 0.557 115.675 115.700 -0.970 0.000 2.414 337 S HA -0.136 4.335 4.470 0.002 0.000 0.227 337 S C 1.572 175.957 174.600 -0.358 0.000 1.022 337 S CA 1.151 58.822 58.200 -0.881 0.000 0.958 337 S CB -0.651 61.746 63.200 -1.339 0.000 0.797 337 S HN 0.375 nan 8.310 nan 0.000 0.493 338 E N 1.414 121.448 120.200 -0.278 0.000 2.106 338 E HA 0.012 4.364 4.350 0.002 0.000 0.192 338 E C 1.988 178.550 176.600 -0.063 0.000 0.984 338 E CA 1.079 57.401 56.400 -0.130 0.000 0.806 338 E CB -0.356 29.284 29.700 -0.101 0.000 0.750 338 E HN 0.488 nan 8.360 nan 0.000 0.458 339 L N 0.647 121.836 121.223 -0.055 0.000 2.141 339 L HA -0.171 4.170 4.340 0.002 0.000 0.209 339 L C 2.385 179.265 176.870 0.016 0.000 1.094 339 L CA 0.725 55.545 54.840 -0.032 0.000 0.763 339 L CB -0.229 41.817 42.059 -0.023 0.000 0.908 339 L HN 0.187 nan 8.230 nan 0.000 0.437 340 L N -0.859 120.384 121.223 0.032 0.000 2.072 340 L HA -0.196 4.145 4.340 0.002 0.000 0.205 340 L C 2.495 179.429 176.870 0.107 0.000 1.079 340 L CA 0.726 55.614 54.840 0.079 0.000 0.752 340 L CB -0.253 41.858 42.059 0.087 0.000 0.906 340 L HN 0.199 nan 8.230 nan 0.000 0.436 341 I N -0.493 120.117 120.570 0.068 0.000 2.202 341 I HA -0.269 3.902 4.170 0.002 0.000 0.242 341 I C 2.484 178.700 176.117 0.164 0.000 1.091 341 I CA 1.332 62.703 61.300 0.117 0.000 1.368 341 I CB -0.922 37.106 38.000 0.047 0.000 1.058 341 I HN 0.232 nan 8.210 nan 0.000 0.410 342 L N 1.292 122.595 121.223 0.133 0.000 2.046 342 L HA -0.244 4.098 4.340 0.002 0.000 0.208 342 L C 2.165 179.238 176.870 0.337 0.000 1.077 342 L CA 2.044 57.011 54.840 0.211 0.000 0.747 342 L CB -1.070 41.078 42.059 0.147 0.000 0.896 342 L HN 0.243 nan 8.230 nan 0.000 0.432 343 D N -1.863 118.702 120.400 0.275 0.000 2.104 343 D HA -0.297 4.345 4.640 0.002 0.000 0.194 343 D C 2.276 178.715 176.300 0.232 0.000 0.994 343 D CA 1.662 55.822 54.000 0.266 0.000 0.830 343 D CB -0.178 40.724 40.800 0.170 0.000 0.959 343 D HN 0.612 nan 8.370 nan 0.000 0.452 344 H N -0.536 118.614 119.070 0.133 0.000 2.357 344 H HA -0.089 4.469 4.556 0.004 0.000 0.301 344 H C 2.069 177.462 175.328 0.109 0.000 1.082 344 H CA 1.088 57.204 56.048 0.113 0.000 1.342 344 H CB -0.054 29.762 29.762 0.090 0.000 1.389 344 H HN 0.165 nan 8.280 nan 0.000 0.511 345 I N 0.703 121.254 120.570 -0.033 0.000 2.226 345 I HA -0.268 3.903 4.170 0.002 0.000 0.245 345 I C 2.456 178.571 176.117 -0.003 0.000 1.100 345 I CA 1.216 62.469 61.300 -0.078 0.000 1.374 345 I CB -0.870 37.160 38.000 0.049 0.000 1.057 345 I HN 0.328 nan 8.210 nan 0.000 0.413 346 Y N 0.622 120.903 120.300 -0.032 0.000 2.373 346 Y HA -0.136 4.415 4.550 0.002 0.000 0.293 346 Y C 2.665 178.416 175.900 -0.248 0.000 1.129 346 Y CA 1.233 59.246 58.100 -0.145 0.000 1.226 346 Y CB -0.077 38.054 38.460 -0.549 0.000 1.000 346 Y HN -0.016 nan 8.280 nan 0.000 0.549 347 R N -0.235 120.138 120.500 -0.211 0.000 2.115 347 R HA -0.142 4.199 4.340 0.002 0.000 0.230 347 R C 1.930 178.102 176.300 -0.212 0.000 1.111 347 R CA 1.378 57.369 56.100 -0.181 0.000 0.976 347 R CB 0.069 30.421 30.300 0.086 0.000 0.870 347 R HN 0.399 nan 8.270 nan 0.000 0.445 348 Q N -0.318 119.355 119.800 -0.211 0.000 2.245 348 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 348 Q C 2.146 178.032 176.000 -0.191 0.000 0.955 348 Q CA 0.822 56.523 55.803 -0.170 0.000 0.870 348 Q CB -0.090 28.528 28.738 -0.201 0.000 0.945 348 Q HN 0.193 nan 8.270 nan 0.000 0.461 349 V N 0.202 119.975 119.914 -0.234 0.000 2.307 349 V HA -0.173 3.948 4.120 0.002 0.000 0.245 349 V C 2.372 178.271 176.094 -0.325 0.000 1.045 349 V CA 1.318 63.493 62.300 -0.209 0.000 1.024 349 V CB -0.573 31.191 31.823 -0.097 0.000 0.651 349 V HN 0.073 nan 8.190 nan 0.000 0.449 350 V N -0.080 119.496 119.914 -0.563 0.000 2.239 350 V HA -0.217 3.905 4.120 0.002 0.000 0.242 350 V C 2.190 177.896 176.094 -0.647 0.000 1.038 350 V CA 2.328 64.209 62.300 -0.699 0.000 1.002 350 V CB -0.794 30.374 31.823 -1.092 0.000 0.641 350 V HN 0.629 nan 8.190 nan 0.000 0.449 351 H N -0.290 118.470 119.070 -0.515 0.000 2.547 351 H HA 0.323 4.880 4.556 0.002 0.000 0.272 351 H C 1.459 176.574 175.328 -0.354 0.000 0.971 351 H CA 0.253 55.921 56.048 -0.633 0.000 1.245 351 H CB -0.202 28.644 29.762 -1.527 0.000 1.440 351 H HN 0.494 nan 8.280 nan 0.000 0.540 352 G N 1.026 109.749 108.800 -0.129 0.000 2.491 352 G HA2 0.200 4.161 3.960 0.002 0.000 0.238 352 G HA3 0.200 4.161 3.960 0.002 0.000 0.238 352 G C -0.106 174.786 174.900 -0.014 0.000 1.277 352 G CA -0.265 44.832 45.100 -0.004 0.000 0.851 352 G HN 0.242 nan 8.290 nan 0.000 0.573 353 K N 0.178 120.597 120.400 0.031 0.000 1.995 353 K HA 0.312 4.633 4.320 0.002 0.000 0.244 353 K C -0.553 176.055 176.600 0.014 0.000 1.045 353 K CA -0.884 55.413 56.287 0.017 0.000 0.905 353 K CB 0.800 33.322 32.500 0.038 0.000 1.543 353 K HN 0.479 nan 8.250 nan 0.000 0.609 354 E N 0.780 120.989 120.200 0.015 0.000 2.166 354 E HA 0.183 4.534 4.350 0.002 0.000 0.279 354 E C -0.066 176.551 176.600 0.029 0.000 1.095 354 E CA 0.508 56.914 56.400 0.010 0.000 0.888 354 E CB -0.307 29.399 29.700 0.009 0.000 1.041 354 E HN 0.664 nan 8.360 nan 0.000 0.414 355 G N 4.288 113.099 108.800 0.018 0.000 2.370 355 G HA2 -0.196 3.766 3.960 0.002 0.000 0.295 355 G HA3 -0.196 3.766 3.960 0.002 0.000 0.295 355 G C -0.397 174.574 174.900 0.118 0.000 1.045 355 G CA 0.478 45.615 45.100 0.061 0.000 1.199 355 G HN 1.219 nan 8.290 nan 0.000 0.513 356 S N -0.442 115.325 115.700 0.113 0.000 2.481 356 S HA 0.502 4.974 4.470 0.002 0.000 0.262 356 S C -0.415 174.273 174.600 0.147 0.000 1.061 356 S CA -1.174 57.104 58.200 0.131 0.000 1.039 356 S CB 1.129 64.394 63.200 0.109 0.000 1.170 356 S HN 0.717 nan 8.310 nan 0.000 0.437 357 I N 3.605 124.278 120.570 0.171 0.000 2.505 357 I HA 0.212 4.383 4.170 0.002 0.000 0.287 357 I C 0.228 176.455 176.117 0.184 0.000 1.104 357 I CA -0.440 60.977 61.300 0.195 0.000 1.387 357 I CB -0.748 37.386 38.000 0.223 0.000 1.404 357 I HN 0.792 nan 8.210 nan 0.000 0.528 358 F N 7.315 127.308 119.950 0.070 0.000 2.445 358 F HA 0.308 4.838 4.527 0.005 0.000 0.359 358 F C 0.235 176.082 175.800 0.078 0.000 1.101 358 F CA -0.160 57.870 58.000 0.050 0.000 1.177 358 F CB 0.509 39.531 39.000 0.036 0.000 1.110 358 F HN 0.284 nan 8.300 nan 0.000 0.522 359 L N 6.193 127.252 121.223 -0.274 0.000 2.454 359 L HA 0.195 4.536 4.340 0.002 0.000 0.256 359 L C 1.287 178.111 176.870 -0.078 0.000 1.136 359 L CA -0.530 54.244 54.840 -0.110 0.000 0.804 359 L CB 1.145 43.112 42.059 -0.154 0.000 1.181 359 L HN 0.521 nan 8.230 nan 0.000 0.469 360 V N 0.491 120.426 119.914 0.036 0.000 2.759 360 V HA -0.197 3.924 4.120 0.002 0.000 0.256 360 V C 2.140 178.240 176.094 0.010 0.000 1.080 360 V CA 2.318 64.662 62.300 0.074 0.000 1.101 360 V CB -0.291 31.581 31.823 0.082 0.000 0.698 360 V HN 1.069 nan 8.190 nan 0.000 0.477 361 T N -3.093 111.422 114.554 -0.065 0.000 3.113 361 T HA 0.316 4.667 4.350 0.002 0.000 0.256 361 T C 1.495 176.106 174.700 -0.149 0.000 1.131 361 T CA 0.870 62.922 62.100 -0.079 0.000 1.074 361 T CB 0.502 69.327 68.868 -0.072 0.000 0.944 361 T HN 1.063 nan 8.240 nan 0.000 0.516 362 G N 0.344 108.954 108.800 -0.317 0.000 2.218 362 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 362 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 362 G C -0.112 174.351 174.900 -0.729 0.000 0.994 362 G CA -0.323 44.520 45.100 -0.428 0.000 0.637 362 G HN 0.610 nan 8.290 nan 0.000 0.505 363 Q N 0.251 119.691 119.800 -0.600 0.000 2.199 363 Q HA 0.730 5.072 4.340 0.002 0.000 0.232 363 Q C 0.212 175.906 176.000 -0.510 0.000 0.969 363 Q CA 0.008 55.559 55.803 -0.420 0.000 0.925 363 Q CB 0.732 29.337 28.738 -0.221 0.000 1.198 363 Q HN 0.373 nan 8.270 nan 0.000 0.494 364 Q N 0.963 120.630 119.800 -0.222 0.000 2.454 364 Q HA 0.340 4.681 4.340 0.002 0.000 0.255 364 Q C -1.082 174.901 176.000 -0.030 0.000 1.034 364 Q CA -0.603 55.150 55.803 -0.083 0.000 0.736 364 Q CB 1.451 30.222 28.738 0.055 0.000 1.210 364 Q HN 0.590 nan 8.270 nan 0.000 0.500 365 V N -0.116 119.785 119.914 -0.023 0.000 2.555 365 V HA 0.220 4.341 4.120 0.002 0.000 0.286 365 V C -0.087 176.036 176.094 0.048 0.000 1.044 365 V CA -0.636 61.668 62.300 0.005 0.000 1.026 365 V CB 0.787 32.611 31.823 0.001 0.000 0.981 365 V HN 0.460 nan 8.190 nan 0.000 0.480 366 D N 3.475 123.902 120.400 0.044 0.000 2.424 366 D HA 0.080 4.721 4.640 0.002 0.000 0.244 366 D C 0.400 176.755 176.300 0.092 0.000 1.134 366 D CA 0.195 54.239 54.000 0.073 0.000 0.881 366 D CB 0.538 41.368 40.800 0.049 0.000 1.191 366 D HN 0.812 nan 8.370 nan 0.000 0.445 367 Y N 2.101 122.416 120.300 0.025 0.000 2.315 367 Y HA -0.275 4.280 4.550 0.008 0.000 0.288 367 Y C 1.886 177.796 175.900 0.017 0.000 1.154 367 Y CA 1.590 59.705 58.100 0.025 0.000 1.229 367 Y CB -0.037 38.439 38.460 0.026 0.000 0.980 367 Y HN 0.327 nan 8.280 nan 0.000 0.540 368 S N 0.626 116.311 115.700 -0.026 0.000 2.374 368 S HA -0.273 4.199 4.470 0.002 0.000 0.227 368 S C 1.948 176.458 174.600 -0.150 0.000 1.037 368 S CA 1.932 60.079 58.200 -0.089 0.000 1.024 368 S CB -0.741 62.457 63.200 -0.002 0.000 0.861 368 S HN 0.533 nan 8.310 nan 0.000 0.456 369 I N 1.498 122.005 120.570 -0.104 0.000 2.264 369 I HA -0.187 3.984 4.170 0.002 0.000 0.248 369 I C 2.073 178.114 176.117 -0.127 0.000 1.111 369 I CA 1.280 62.528 61.300 -0.086 0.000 1.382 369 I CB -0.418 37.556 38.000 -0.044 0.000 1.060 369 I HN 0.271 nan 8.210 nan 0.000 0.418 370 I N 0.061 120.506 120.570 -0.207 0.000 2.406 370 I HA -0.165 4.006 4.170 0.002 0.000 0.249 370 I C 2.732 178.675 176.117 -0.291 0.000 1.122 370 I CA 0.973 62.142 61.300 -0.217 0.000 1.431 370 I CB -0.650 37.227 38.000 -0.205 0.000 1.087 370 I HN 0.122 nan 8.210 nan 0.000 0.424 371 A N 1.419 123.944 122.820 -0.492 0.000 1.908 371 A HA -0.233 4.089 4.320 0.002 0.000 0.218 371 A C 2.519 180.000 177.584 -0.172 0.000 1.181 371 A CA 2.443 54.253 52.037 -0.378 0.000 0.627 371 A CB -0.842 17.907 19.000 -0.419 0.000 0.818 371 A HN 0.540 nan 8.150 nan 0.000 0.445 372 S N -1.671 113.946 115.700 -0.138 0.000 2.461 372 S HA -0.060 4.411 4.470 0.002 0.000 0.228 372 S C 1.697 176.265 174.600 -0.053 0.000 1.005 372 S CA 1.247 59.402 58.200 -0.075 0.000 0.942 372 S CB -0.085 63.080 63.200 -0.059 0.000 0.776 372 S HN 0.606 nan 8.310 nan 0.000 0.514 373 Q N 0.383 120.149 119.800 -0.058 0.000 2.246 373 Q HA 0.528 4.869 4.340 0.002 0.000 0.222 373 Q C 0.226 176.217 176.000 -0.015 0.000 0.851 373 Q CA 0.073 55.860 55.803 -0.027 0.000 0.945 373 Q CB 0.831 29.559 28.738 -0.015 0.000 1.122 373 Q HN 0.665 nan 8.270 nan 0.000 0.508 374 A N -0.187 122.613 122.820 -0.034 0.000 2.309 374 A HA 0.688 5.009 4.320 0.002 0.000 0.298 374 A C 0.549 178.126 177.584 -0.012 0.000 1.165 374 A CA -0.062 51.965 52.037 -0.017 0.000 0.821 374 A CB 0.632 19.604 19.000 -0.047 0.000 1.102 374 A HN 0.348 nan 8.150 nan 0.000 0.500 375 G N 0.109 108.916 108.800 0.013 0.000 2.489 375 G HA2 0.449 4.411 3.960 0.002 0.000 0.271 375 G HA3 0.449 4.411 3.960 0.002 0.000 0.271 375 G C 1.157 176.049 174.900 -0.013 0.000 1.427 375 G CA 0.269 45.376 45.100 0.011 0.000 1.057 375 G HN 1.236 nan 8.290 nan 0.000 0.532 376 A N -1.491 121.318 122.820 -0.019 0.000 1.854 376 A HA 0.022 4.343 4.320 0.002 0.000 0.214 376 A C 2.491 180.038 177.584 -0.063 0.000 1.192 376 A CA 2.462 54.475 52.037 -0.039 0.000 0.611 376 A CB -1.112 17.865 19.000 -0.039 0.000 0.832 376 A HN 0.548 nan 8.150 nan 0.000 0.442 377 T N 0.277 114.799 114.554 -0.054 0.000 2.684 377 T HA -0.168 4.183 4.350 0.002 0.000 0.267 377 T C 1.832 176.430 174.700 -0.170 0.000 1.036 377 T CA 1.691 63.754 62.100 -0.062 0.000 1.148 377 T CB -0.395 68.502 68.868 0.049 0.000 0.863 377 T HN 0.313 nan 8.240 nan 0.000 0.436 378 L N 1.486 122.583 121.223 -0.210 0.000 2.141 378 L HA 0.082 4.423 4.340 0.002 0.000 0.209 378 L C 2.016 178.759 176.870 -0.212 0.000 1.094 378 L CA 1.493 56.110 54.840 -0.372 0.000 0.763 378 L CB -0.716 41.180 42.059 -0.272 0.000 0.908 378 L HN 0.119 nan 8.230 nan 0.000 0.437 379 N N 0.078 118.698 118.700 -0.133 0.000 2.142 379 N HA -0.166 4.576 4.740 0.002 0.000 0.186 379 N C 1.471 176.887 175.510 -0.156 0.000 1.023 379 N CA 1.249 54.243 53.050 -0.092 0.000 0.852 379 N CB -0.206 38.248 38.487 -0.055 0.000 0.998 379 N HN 0.476 nan 8.380 nan 0.000 0.424 380 N N 1.133 119.701 118.700 -0.220 0.000 2.223 380 N HA -0.089 4.652 4.740 0.002 0.000 0.185 380 N C 1.903 177.019 175.510 -0.656 0.000 1.016 380 N CA 0.527 53.325 53.050 -0.421 0.000 0.863 380 N CB -0.195 38.125 38.487 -0.279 0.000 0.983 380 N HN 0.297 nan 8.380 nan 0.000 0.429 381 L N 0.106 121.117 121.223 -0.354 0.000 2.095 381 L HA 0.041 4.382 4.340 0.002 0.000 0.204 381 L C 2.388 179.174 176.870 -0.139 0.000 1.080 381 L CA 0.586 55.284 54.840 -0.237 0.000 0.759 381 L CB -0.161 41.758 42.059 -0.234 0.000 0.914 381 L HN 0.105 nan 8.230 nan 0.000 0.439 382 M N -0.454 119.080 119.600 -0.110 0.000 2.175 382 M HA -0.150 4.331 4.480 0.002 0.000 0.264 382 M C 2.650 178.970 176.300 0.033 0.000 1.063 382 M CA 1.968 57.276 55.300 0.014 0.000 1.119 382 M CB -0.673 31.979 32.600 0.086 0.000 1.377 382 M HN 0.394 nan 8.290 nan 0.000 0.415 383 S N -1.140 114.540 115.700 -0.034 0.000 2.377 383 S HA -0.128 4.343 4.470 0.002 0.000 0.223 383 S C 1.669 176.302 174.600 0.054 0.000 1.030 383 S CA 0.946 59.138 58.200 -0.013 0.000 0.970 383 S CB -0.877 62.305 63.200 -0.030 0.000 0.830 383 S HN 0.581 nan 8.310 nan 0.000 0.473 384 H N 1.534 120.602 119.070 -0.003 0.000 2.387 384 H HA 0.096 4.654 4.556 0.004 0.000 0.299 384 H C 2.617 177.941 175.328 -0.007 0.000 1.090 384 H CA 0.856 56.898 56.048 -0.011 0.000 1.332 384 H CB -0.246 29.509 29.762 -0.012 0.000 1.386 384 H HN 0.612 nan 8.280 nan 0.000 0.516 385 A N 0.825 123.721 122.820 0.125 0.000 1.933 385 A HA -0.241 4.081 4.320 0.002 0.000 0.218 385 A C 2.226 179.841 177.584 0.052 0.000 1.175 385 A CA 1.673 53.768 52.037 0.098 0.000 0.628 385 A CB -0.306 18.778 19.000 0.140 0.000 0.814 385 A HN 0.282 nan 8.150 nan 0.000 0.444 386 Q N -0.473 119.344 119.800 0.028 0.000 2.137 386 Q HA -0.063 4.279 4.340 0.002 0.000 0.198 386 Q C 1.839 177.817 176.000 -0.037 0.000 0.960 386 Q CA 1.316 57.102 55.803 -0.029 0.000 0.847 386 Q CB -0.077 28.605 28.738 -0.094 0.000 0.915 386 Q HN 0.624 nan 8.270 nan 0.000 0.448 387 E N -0.109 120.084 120.200 -0.012 0.000 2.204 387 E HA -0.119 4.233 4.350 0.002 0.000 0.194 387 E C 1.788 178.367 176.600 -0.034 0.000 0.989 387 E CA 0.410 56.798 56.400 -0.020 0.000 0.824 387 E CB -0.102 29.598 29.700 -0.000 0.000 0.756 387 E HN 0.362 nan 8.360 nan 0.000 0.477 388 L N 0.430 121.637 121.223 -0.026 0.000 2.095 388 L HA -0.092 4.249 4.340 0.002 0.000 0.204 388 L C 2.244 179.071 176.870 -0.072 0.000 1.080 388 L CA 0.707 55.517 54.840 -0.050 0.000 0.759 388 L CB -0.107 41.934 42.059 -0.030 0.000 0.914 388 L HN -0.032 nan 8.230 nan 0.000 0.439 389 V N 0.502 120.380 119.914 -0.058 0.000 2.332 389 V HA -0.296 3.826 4.120 0.002 0.000 0.248 389 V C 2.767 178.821 176.094 -0.068 0.000 1.055 389 V CA 1.822 64.080 62.300 -0.070 0.000 1.038 389 V CB -0.889 30.888 31.823 -0.077 0.000 0.651 389 V HN 0.569 nan 8.190 nan 0.000 0.450 390 A N -0.871 121.912 122.820 -0.063 0.000 2.016 390 A HA -0.156 4.165 4.320 0.002 0.000 0.217 390 A C 2.246 179.796 177.584 -0.057 0.000 1.162 390 A CA 1.666 53.668 52.037 -0.057 0.000 0.662 390 A CB -0.337 18.630 19.000 -0.055 0.000 0.812 390 A HN 0.498 nan 8.150 nan 0.000 0.450 391 K N -0.831 119.528 120.400 -0.068 0.000 2.025 391 K HA -0.021 4.300 4.320 0.002 0.000 0.207 391 K C 1.615 178.159 176.600 -0.093 0.000 1.049 391 K CA 1.002 57.242 56.287 -0.078 0.000 0.933 391 K CB -0.187 32.260 32.500 -0.089 0.000 0.714 391 K HN 0.293 nan 8.250 nan 0.000 0.438 392 L N 0.744 121.893 121.223 -0.124 0.000 2.141 392 L HA -0.029 4.312 4.340 0.002 0.000 0.209 392 L C 2.170 179.032 176.870 -0.014 0.000 1.094 392 L CA 1.455 56.206 54.840 -0.148 0.000 0.763 392 L CB -0.615 41.278 42.059 -0.276 0.000 0.908 392 L HN 0.094 nan 8.230 nan 0.000 0.437 393 R N -0.452 120.036 120.500 -0.021 0.000 2.075 393 R HA -0.115 4.227 4.340 0.002 0.000 0.232 393 R C 2.380 178.678 176.300 -0.004 0.000 1.126 393 R CA 1.453 57.550 56.100 -0.005 0.000 0.963 393 R CB -0.088 30.193 30.300 -0.032 0.000 0.858 393 R HN 0.497 nan 8.270 nan 0.000 0.435 394 S N -0.643 115.045 115.700 -0.021 0.000 2.522 394 S HA -0.009 4.462 4.470 0.002 0.000 0.227 394 S C 1.171 175.756 174.600 -0.025 0.000 0.986 394 S CA 0.406 58.593 58.200 -0.022 0.000 0.929 394 S CB 0.153 63.335 63.200 -0.030 0.000 0.769 394 S HN 0.120 nan 8.310 nan 0.000 0.529 395 L N 0.932 122.142 121.223 -0.022 0.000 2.629 395 L HA 0.374 4.715 4.340 0.002 0.000 0.230 395 L C 0.421 177.281 176.870 -0.016 0.000 1.151 395 L CA 0.348 55.167 54.840 -0.036 0.000 0.924 395 L CB -1.666 40.369 42.059 -0.040 0.000 1.137 395 L HN 0.204 nan 8.230 nan 0.000 0.457 396 Q N -0.810 119.006 119.800 0.026 0.000 2.406 396 Q HA -0.268 4.073 4.340 0.002 0.000 0.339 396 Q C -0.045 176.047 176.000 0.153 0.000 1.337 396 Q CA 0.490 56.335 55.803 0.069 0.000 0.985 396 Q CB -1.926 26.850 28.738 0.063 0.000 1.216 396 Q HN 0.229 nan 8.270 nan 0.000 0.415 397 F N 1.925 121.881 119.950 0.010 0.000 2.593 397 F HA 0.116 4.644 4.527 0.002 0.000 0.393 397 F C 0.852 176.735 175.800 0.139 0.000 1.037 397 F CA 0.087 58.130 58.000 0.073 0.000 1.195 397 F CB 0.229 39.275 39.000 0.075 0.000 1.034 397 F HN 0.378 nan 8.300 nan 0.000 0.552 398 D N 2.746 123.076 120.400 -0.117 0.000 2.654 398 D HA 0.184 4.825 4.640 0.002 0.000 0.255 398 D C 0.547 176.714 176.300 -0.220 0.000 1.101 398 D CA -0.544 53.412 54.000 -0.074 0.000 1.116 398 D CB 0.464 41.338 40.800 0.123 0.000 1.348 398 D HN 0.527 nan 8.370 nan 0.000 0.609 399 Q N -1.130 118.633 119.800 -0.061 0.000 2.172 399 Q HA -0.093 4.249 4.340 0.002 0.000 0.200 399 Q C 1.581 177.499 176.000 -0.136 0.000 0.964 399 Q CA 1.007 56.753 55.803 -0.095 0.000 0.855 399 Q CB 0.116 28.871 28.738 0.028 0.000 0.918 399 Q HN 0.286 nan 8.270 nan 0.000 0.444 400 R N 0.618 121.005 120.500 -0.188 0.000 2.073 400 R HA -0.114 4.227 4.340 0.002 0.000 0.234 400 R C 1.920 178.011 176.300 -0.349 0.000 1.134 400 R CA 1.748 57.635 56.100 -0.354 0.000 0.952 400 R CB -0.206 29.625 30.300 -0.781 0.000 0.850 400 R HN 0.359 nan 8.270 nan 0.000 0.433 401 E N -0.711 119.320 120.200 -0.282 0.000 2.106 401 E HA -0.170 4.181 4.350 0.002 0.000 0.192 401 E C 1.588 178.191 176.600 0.006 0.000 0.984 401 E CA 1.072 57.438 56.400 -0.056 0.000 0.806 401 E CB -0.219 29.584 29.700 0.173 0.000 0.750 401 E HN 0.264 nan 8.360 nan 0.000 0.458 402 F N 1.116 120.800 119.950 -0.444 0.000 2.113 402 F HA -0.180 4.348 4.527 0.002 0.000 0.297 402 F C 2.004 177.679 175.800 -0.208 0.000 1.103 402 F CA 1.049 58.790 58.000 -0.431 0.000 1.248 402 F CB -0.361 37.944 39.000 -1.158 0.000 0.999 402 F HN -0.218 nan 8.300 nan 0.000 0.475 403 V N -0.401 119.238 119.914 -0.458 0.000 2.490 403 V HA -0.315 3.806 4.120 0.002 0.000 0.250 403 V C 2.652 178.723 176.094 -0.038 0.000 1.061 403 V CA 1.688 63.787 62.300 -0.336 0.000 1.064 403 V CB -1.112 30.673 31.823 -0.063 0.000 0.670 403 V HN 0.618 nan 8.190 nan 0.000 0.461 404 C N -0.488 118.781 119.300 -0.051 0.000 2.432 404 C HA -0.107 4.355 4.460 0.002 0.000 0.277 404 C C 2.632 177.669 174.990 0.078 0.000 1.249 404 C CA 0.722 59.763 59.018 0.038 0.000 1.725 404 C CB -0.970 26.779 27.740 0.015 0.000 2.028 404 C HN 0.496 nan 8.230 nan 0.000 0.477 405 L N 0.531 121.764 121.223 0.018 0.000 2.079 405 L HA -0.186 4.155 4.340 0.002 0.000 0.210 405 L C 2.680 179.536 176.870 -0.024 0.000 1.081 405 L CA 1.572 56.425 54.840 0.021 0.000 0.752 405 L CB -0.818 41.287 42.059 0.077 0.000 0.896 405 L HN 0.474 nan 8.230 nan 0.000 0.433 406 K N -0.349 119.957 120.400 -0.156 0.000 2.057 406 K HA -0.174 4.147 4.320 0.002 0.000 0.207 406 K C 2.066 178.692 176.600 0.043 0.000 1.049 406 K CA 1.506 57.679 56.287 -0.190 0.000 0.931 406 K CB -0.182 32.023 32.500 -0.491 0.000 0.714 406 K HN 0.136 nan 8.250 nan 0.000 0.440 407 F N 1.119 121.145 119.950 0.127 0.000 2.259 407 F HA -0.066 4.463 4.527 0.003 0.000 0.298 407 F C 2.046 178.002 175.800 0.260 0.000 1.088 407 F CA 0.804 58.977 58.000 0.289 0.000 1.358 407 F CB -0.156 38.998 39.000 0.256 0.000 1.040 407 F HN -0.072 nan 8.300 nan 0.000 0.505 408 L N -1.176 120.216 121.223 0.282 0.000 2.141 408 L HA -0.170 4.171 4.340 0.002 0.000 0.209 408 L C 2.240 179.189 176.870 0.132 0.000 1.094 408 L CA 0.534 55.482 54.840 0.180 0.000 0.763 408 L CB -0.661 41.458 42.059 0.101 0.000 0.908 408 L HN -0.038 nan 8.230 nan 0.000 0.437 409 V N -0.336 119.629 119.914 0.086 0.000 2.379 409 V HA -0.242 3.879 4.120 0.002 0.000 0.245 409 V C 2.279 178.387 176.094 0.024 0.000 1.044 409 V CA 1.345 63.665 62.300 0.035 0.000 1.036 409 V CB -0.229 31.589 31.823 -0.008 0.000 0.664 409 V HN 0.281 nan 8.190 nan 0.000 0.453 410 L N -0.414 120.811 121.223 0.003 0.000 2.005 410 L HA 0.028 4.370 4.340 0.002 0.000 0.207 410 L C 1.189 177.952 176.870 -0.178 0.000 1.072 410 L CA 1.807 56.562 54.840 -0.141 0.000 0.744 410 L CB -0.549 41.311 42.059 -0.331 0.000 0.895 410 L HN 0.271 nan 8.230 nan 0.000 0.433 411 F N 0.490 120.483 119.950 0.071 0.000 2.640 411 F HA 0.246 4.775 4.527 0.003 0.000 0.354 411 F C 1.085 176.908 175.800 0.038 0.000 1.213 411 F CA -0.185 57.858 58.000 0.073 0.000 1.314 411 F CB -0.412 38.635 39.000 0.079 0.000 1.679 411 F HN -0.038 nan 8.300 nan 0.000 0.622 412 S N 0.910 116.693 115.700 0.138 0.000 2.601 412 S HA 0.379 4.851 4.470 0.002 0.000 0.271 412 S C 1.003 175.690 174.600 0.145 0.000 1.305 412 S CA -0.601 57.671 58.200 0.120 0.000 1.022 412 S CB 0.803 64.059 63.200 0.093 0.000 0.940 412 S HN 0.560 nan 8.310 nan 0.000 0.525 413 L N 2.118 123.432 121.223 0.151 0.000 2.607 413 L HA 0.269 4.610 4.340 0.002 0.000 0.228 413 L C 0.556 177.597 176.870 0.286 0.000 1.123 413 L CA 0.104 55.098 54.840 0.256 0.000 0.890 413 L CB -0.057 42.119 42.059 0.196 0.000 1.103 413 L HN 0.568 nan 8.230 nan 0.000 0.468 414 D N 0.374 120.881 120.400 0.177 0.000 2.336 414 D HA 0.100 4.742 4.640 0.002 0.000 0.228 414 D C 0.307 176.674 176.300 0.111 0.000 1.120 414 D CA 0.384 54.457 54.000 0.121 0.000 0.839 414 D CB 0.828 41.677 40.800 0.081 0.000 0.932 414 D HN 0.046 nan 8.370 nan 0.000 0.509 415 V N 1.665 121.678 119.914 0.164 0.000 2.435 415 V HA 0.199 4.320 4.120 0.002 0.000 0.290 415 V C 0.497 176.643 176.094 0.087 0.000 1.030 415 V CA -0.776 61.602 62.300 0.131 0.000 0.881 415 V CB 2.211 34.128 31.823 0.157 0.000 0.983 415 V HN -0.150 nan 8.190 nan 0.000 0.445 416 K N 2.733 123.152 120.400 0.030 0.000 2.177 416 K HA 0.474 4.796 4.320 0.002 0.000 0.238 416 K C 0.457 177.052 176.600 -0.008 0.000 1.015 416 K CA -0.742 55.527 56.287 -0.031 0.000 0.922 416 K CB 0.486 32.969 32.500 -0.028 0.000 1.127 416 K HN 0.693 nan 8.250 nan 0.000 0.469 417 N N -0.326 118.352 118.700 -0.037 0.000 2.741 417 N HA -0.214 4.528 4.740 0.002 0.000 0.251 417 N C -0.643 174.877 175.510 0.017 0.000 1.112 417 N CA 0.583 53.626 53.050 -0.012 0.000 0.750 417 N CB -1.751 36.736 38.487 -0.000 0.000 1.119 417 N HN 0.443 nan 8.380 nan 0.000 0.561 418 L N 1.304 122.555 121.223 0.047 0.000 2.361 418 L HA 0.102 4.444 4.340 0.002 0.000 0.278 418 L C 1.959 178.885 176.870 0.093 0.000 1.113 418 L CA 0.052 54.956 54.840 0.108 0.000 0.849 418 L CB 0.812 43.024 42.059 0.254 0.000 1.155 418 L HN 0.110 nan 8.230 nan 0.000 0.452 419 E N 2.609 122.846 120.200 0.061 0.000 2.160 419 E HA -0.220 4.131 4.350 0.002 0.000 0.195 419 E C 0.416 177.060 176.600 0.073 0.000 0.991 419 E CA 1.086 57.516 56.400 0.049 0.000 0.810 419 E CB 0.290 30.005 29.700 0.024 0.000 0.742 419 E HN 0.581 nan 8.360 nan 0.000 0.466 420 N N -0.229 118.527 118.700 0.095 0.000 2.757 420 N HA 0.016 4.757 4.740 0.002 0.000 0.296 420 N C -0.244 175.351 175.510 0.143 0.000 1.874 420 N CA -0.259 52.849 53.050 0.096 0.000 0.885 420 N CB -0.491 38.029 38.487 0.055 0.000 1.242 420 N HN -0.010 nan 8.380 nan 0.000 0.488 421 F N 0.927 120.894 119.950 0.028 0.000 2.408 421 F HA -0.066 4.462 4.527 0.002 0.000 0.300 421 F C 2.144 177.963 175.800 0.032 0.000 1.090 421 F CA 1.305 59.327 58.000 0.036 0.000 1.427 421 F CB 0.295 39.312 39.000 0.028 0.000 1.070 421 F HN 0.487 nan 8.300 nan 0.000 0.549 422 Q N -0.270 119.560 119.800 0.051 0.000 2.119 422 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 422 Q C 2.095 178.036 176.000 -0.098 0.000 0.972 422 Q CA 1.629 57.416 55.803 -0.027 0.000 0.847 422 Q CB -0.306 28.445 28.738 0.021 0.000 0.903 422 Q HN 0.461 nan 8.270 nan 0.000 0.433 423 L N -0.204 120.982 121.223 -0.062 0.000 2.156 423 L HA -0.053 4.288 4.340 0.002 0.000 0.208 423 L C 1.947 178.733 176.870 -0.140 0.000 1.095 423 L CA 1.131 55.924 54.840 -0.078 0.000 0.770 423 L CB -0.244 41.821 42.059 0.010 0.000 0.914 423 L HN 0.117 nan 8.230 nan 0.000 0.439 424 V N 0.040 119.892 119.914 -0.103 0.000 2.270 424 V HA -0.255 3.867 4.120 0.002 0.000 0.245 424 V C 2.574 178.526 176.094 -0.237 0.000 1.043 424 V CA 1.732 64.003 62.300 -0.048 0.000 1.014 424 V CB -0.727 31.062 31.823 -0.057 0.000 0.645 424 V HN 0.622 nan 8.190 nan 0.000 0.447 425 E N 1.396 121.347 120.200 -0.415 0.000 2.160 425 E HA -0.157 4.195 4.350 0.002 0.000 0.195 425 E C 2.100 178.557 176.600 -0.239 0.000 0.991 425 E CA 1.873 58.064 56.400 -0.349 0.000 0.810 425 E CB -0.730 28.747 29.700 -0.372 0.000 0.742 425 E HN 0.468 nan 8.360 nan 0.000 0.466 426 G N -0.064 108.584 108.800 -0.254 0.000 2.422 426 G HA2 -0.162 3.799 3.960 0.002 0.000 0.218 426 G HA3 -0.162 3.799 3.960 0.002 0.000 0.218 426 G C 1.623 176.295 174.900 -0.380 0.000 1.140 426 G CA 0.861 45.803 45.100 -0.264 0.000 0.775 426 G HN 0.254 nan 8.290 nan 0.000 0.545 427 V N -0.139 119.458 119.914 -0.529 0.000 2.535 427 V HA -0.091 4.030 4.120 0.002 0.000 0.246 427 V C 2.802 178.663 176.094 -0.388 0.000 1.045 427 V CA 1.167 63.029 62.300 -0.731 0.000 1.058 427 V CB -0.116 30.945 31.823 -1.271 0.000 0.689 427 V HN 0.215 nan 8.190 nan 0.000 0.461 428 Q N 0.525 120.188 119.800 -0.229 0.000 2.029 428 Q HA -0.306 4.035 4.340 0.002 0.000 0.209 428 Q C 2.327 178.274 176.000 -0.088 0.000 0.999 428 Q CA 2.601 58.352 55.803 -0.086 0.000 0.857 428 Q CB -0.424 28.280 28.738 -0.057 0.000 0.926 428 Q HN 0.839 nan 8.270 nan 0.000 0.415 429 E N 0.041 120.169 120.200 -0.120 0.000 2.070 429 E HA -0.254 4.097 4.350 0.002 0.000 0.197 429 E C 1.967 178.511 176.600 -0.092 0.000 1.004 429 E CA 1.536 57.882 56.400 -0.089 0.000 0.805 429 E CB -0.088 29.551 29.700 -0.101 0.000 0.744 429 E HN 0.382 nan 8.360 nan 0.000 0.451 430 Q N -0.229 119.474 119.800 -0.162 0.000 2.212 430 Q HA -0.048 4.293 4.340 0.002 0.000 0.199 430 Q C 2.246 178.178 176.000 -0.113 0.000 0.950 430 Q CA 0.936 56.648 55.803 -0.151 0.000 0.863 430 Q CB 0.442 29.042 28.738 -0.230 0.000 0.944 430 Q HN 0.238 nan 8.270 nan 0.000 0.465 431 V N 1.010 120.849 119.914 -0.125 0.000 2.379 431 V HA -0.220 3.902 4.120 0.002 0.000 0.245 431 V C 1.943 178.055 176.094 0.030 0.000 1.044 431 V CA 1.877 64.139 62.300 -0.063 0.000 1.036 431 V CB -0.716 31.079 31.823 -0.047 0.000 0.664 431 V HN 0.458 nan 8.190 nan 0.000 0.453 432 N N 0.849 119.581 118.700 0.053 0.000 2.104 432 N HA -0.181 4.560 4.740 0.002 0.000 0.190 432 N C 1.705 177.309 175.510 0.157 0.000 1.024 432 N CA 1.705 54.846 53.050 0.151 0.000 0.853 432 N CB -0.276 38.290 38.487 0.132 0.000 1.008 432 N HN 0.404 nan 8.380 nan 0.000 0.424 433 A N -0.183 122.669 122.820 0.054 0.000 2.014 433 A HA 0.210 4.532 4.320 0.002 0.000 0.218 433 A C 2.242 179.840 177.584 0.024 0.000 1.163 433 A CA 1.371 53.415 52.037 0.011 0.000 0.652 433 A CB -0.853 18.137 19.000 -0.017 0.000 0.808 433 A HN 0.482 nan 8.150 nan 0.000 0.449 434 A N -0.588 122.254 122.820 0.037 0.000 1.929 434 A HA 0.097 4.418 4.320 0.002 0.000 0.216 434 A C 2.064 179.719 177.584 0.118 0.000 1.176 434 A CA 1.457 53.525 52.037 0.051 0.000 0.628 434 A CB -0.459 18.546 19.000 0.008 0.000 0.816 434 A HN 0.574 nan 8.150 nan 0.000 0.444 435 L N -0.895 120.425 121.223 0.161 0.000 2.109 435 L HA -0.010 4.332 4.340 0.002 0.000 0.207 435 L C 2.134 179.213 176.870 0.349 0.000 1.086 435 L CA 1.400 56.406 54.840 0.276 0.000 0.760 435 L CB -0.418 41.823 42.059 0.304 0.000 0.910 435 L HN 0.309 nan 8.230 nan 0.000 0.437 436 L N -0.478 120.856 121.223 0.185 0.000 2.131 436 L HA -0.225 4.117 4.340 0.002 0.000 0.210 436 L C 2.139 178.967 176.870 -0.069 0.000 1.092 436 L CA 1.898 56.604 54.840 -0.223 0.000 0.759 436 L CB -0.961 40.830 42.059 -0.448 0.000 0.903 436 L HN 0.454 nan 8.230 nan 0.000 0.435 437 D N -1.948 118.473 120.400 0.034 0.000 2.137 437 D HA -0.246 4.395 4.640 0.002 0.000 0.202 437 D C 2.016 178.379 176.300 0.105 0.000 0.970 437 D CA 1.004 55.033 54.000 0.047 0.000 0.837 437 D CB 0.031 40.864 40.800 0.056 0.000 0.981 437 D HN 0.496 nan 8.370 nan 0.000 0.475 438 Y N 1.439 121.775 120.300 0.061 0.000 2.293 438 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 438 Y C 2.404 178.382 175.900 0.129 0.000 1.137 438 Y CA 2.339 60.488 58.100 0.081 0.000 1.202 438 Y CB -0.402 38.120 38.460 0.104 0.000 0.990 438 Y HN -0.014 nan 8.280 nan 0.000 0.537 439 T N -2.016 112.694 114.554 0.261 0.000 2.985 439 T HA -0.158 4.193 4.350 0.002 0.000 0.266 439 T C 1.917 176.685 174.700 0.115 0.000 1.076 439 T CA 1.203 63.463 62.100 0.265 0.000 1.135 439 T CB -0.353 68.736 68.868 0.370 0.000 0.890 439 T HN 0.461 nan 8.240 nan 0.000 0.480 440 M N 0.226 119.849 119.600 0.039 0.000 2.236 440 M HA 0.024 4.505 4.480 0.002 0.000 0.266 440 M C 1.809 178.079 176.300 -0.049 0.000 1.070 440 M CA 1.201 56.498 55.300 -0.006 0.000 1.137 440 M CB -0.471 32.112 32.600 -0.029 0.000 1.378 440 M HN 0.418 nan 8.290 nan 0.000 0.426 441 C N 0.322 119.563 119.300 -0.098 0.000 2.522 441 C HA 0.028 4.490 4.460 0.002 0.000 0.280 441 C C 2.390 177.241 174.990 -0.231 0.000 1.303 441 C CA 0.450 59.386 59.018 -0.137 0.000 1.709 441 C CB -1.298 26.367 27.740 -0.125 0.000 2.071 441 C HN 0.592 nan 8.230 nan 0.000 0.492 442 N N -0.281 118.169 118.700 -0.416 0.000 2.290 442 N HA -0.010 4.731 4.740 0.002 0.000 0.179 442 N C -0.197 174.897 175.510 -0.692 0.000 1.016 442 N CA 1.049 53.703 53.050 -0.659 0.000 0.871 442 N CB -0.001 37.819 38.487 -1.112 0.000 0.987 442 N HN 0.587 nan 8.380 nan 0.000 0.431 443 Y N 0.683 120.894 120.300 -0.148 0.000 2.638 443 Y HA 0.300 4.851 4.550 0.002 0.000 0.367 443 Y C -1.640 174.238 175.900 -0.037 0.000 1.001 443 Y CA -1.804 56.259 58.100 -0.062 0.000 1.133 443 Y CB 1.123 39.572 38.460 -0.019 0.000 1.199 443 Y HN 0.057 nan 8.280 nan 0.000 0.642 444 P HA -0.230 nan 4.420 nan 0.000 0.214 444 P C 1.088 178.414 177.300 0.044 0.000 1.162 444 P CA 1.655 64.769 63.100 0.024 0.000 0.879 444 P CB 0.339 32.032 31.700 -0.012 0.000 0.786 445 Q N -0.438 119.390 119.800 0.048 0.000 2.482 445 Q HA -0.029 4.312 4.340 0.002 0.000 0.209 445 Q C 0.269 176.304 176.000 0.057 0.000 0.961 445 Q CA 0.698 56.527 55.803 0.043 0.000 0.945 445 Q CB -0.438 28.320 28.738 0.032 0.000 1.012 445 Q HN 0.337 nan 8.270 nan 0.000 0.515 446 Q N 1.142 120.995 119.800 0.088 0.000 2.636 446 Q HA 0.205 4.547 4.340 0.002 0.000 0.233 446 Q C 0.135 176.183 176.000 0.080 0.000 1.143 446 Q CA -0.097 55.752 55.803 0.077 0.000 0.969 446 Q CB 1.259 30.044 28.738 0.078 0.000 1.185 446 Q HN 0.154 nan 8.270 nan 0.000 0.546 447 T N 0.114 114.705 114.554 0.062 0.000 2.867 447 T HA -0.168 4.183 4.350 0.002 0.000 0.268 447 T C 1.524 176.276 174.700 0.086 0.000 1.057 447 T CA 1.293 63.432 62.100 0.066 0.000 1.136 447 T CB 0.101 68.997 68.868 0.045 0.000 0.874 447 T HN 0.617 nan 8.240 nan 0.000 0.466 448 E N 1.847 122.086 120.200 0.066 0.000 2.274 448 E HA -0.108 4.243 4.350 0.002 0.000 0.194 448 E C 1.748 178.393 176.600 0.074 0.000 0.996 448 E CA 0.664 57.102 56.400 0.064 0.000 0.840 448 E CB -0.211 29.507 29.700 0.030 0.000 0.772 448 E HN 0.263 nan 8.360 nan 0.000 0.491 449 K N 0.649 121.091 120.400 0.070 0.000 2.034 449 K HA -0.187 4.134 4.320 0.002 0.000 0.214 449 K C 2.027 178.692 176.600 0.109 0.000 1.051 449 K CA 1.644 57.958 56.287 0.044 0.000 0.931 449 K CB -0.744 31.756 32.500 0.000 0.000 0.715 449 K HN 0.227 nan 8.250 nan 0.000 0.446 450 F N 1.254 121.233 119.950 0.049 0.000 2.091 450 F HA -0.209 4.320 4.527 0.003 0.000 0.299 450 F C 2.114 177.938 175.800 0.040 0.000 1.103 450 F CA 2.168 60.208 58.000 0.067 0.000 1.228 450 F CB -0.723 38.319 39.000 0.070 0.000 0.984 450 F HN 0.076 nan 8.300 nan 0.000 0.477 451 G N -0.848 107.961 108.800 0.015 0.000 2.448 451 G HA2 -0.164 3.797 3.960 0.002 0.000 0.218 451 G HA3 -0.164 3.797 3.960 0.002 0.000 0.218 451 G C 1.430 176.256 174.900 -0.123 0.000 1.135 451 G CA 0.539 45.581 45.100 -0.096 0.000 0.784 451 G HN 0.486 nan 8.290 nan 0.000 0.543 452 Q N -0.297 119.457 119.800 -0.078 0.000 2.167 452 Q HA 0.084 4.425 4.340 0.002 0.000 0.202 452 Q C 2.533 178.455 176.000 -0.131 0.000 0.970 452 Q CA 0.580 56.330 55.803 -0.088 0.000 0.855 452 Q CB -0.149 28.550 28.738 -0.064 0.000 0.911 452 Q HN 0.451 nan 8.270 nan 0.000 0.438 453 L N 0.159 121.295 121.223 -0.146 0.000 2.044 453 L HA -0.155 4.186 4.340 0.002 0.000 0.205 453 L C 2.260 179.011 176.870 -0.199 0.000 1.075 453 L CA 0.871 55.617 54.840 -0.156 0.000 0.747 453 L CB -0.360 41.654 42.059 -0.074 0.000 0.903 453 L HN 0.207 nan 8.230 nan 0.000 0.435 454 L N -0.462 120.583 121.223 -0.296 0.000 2.141 454 L HA -0.186 4.155 4.340 0.002 0.000 0.209 454 L C 2.333 179.106 176.870 -0.161 0.000 1.094 454 L CA 1.026 55.708 54.840 -0.263 0.000 0.763 454 L CB -0.345 41.484 42.059 -0.383 0.000 0.908 454 L HN 0.298 nan 8.230 nan 0.000 0.437 455 L N -0.796 120.340 121.223 -0.145 0.000 2.478 455 L HA -0.095 4.246 4.340 0.002 0.000 0.223 455 L C 2.357 179.167 176.870 -0.099 0.000 1.140 455 L CA 0.341 55.121 54.840 -0.101 0.000 0.842 455 L CB -0.257 41.752 42.059 -0.083 0.000 0.953 455 L HN 0.116 nan 8.230 nan 0.000 0.452 456 R N -0.344 120.082 120.500 -0.123 0.000 2.276 456 R HA 0.021 4.362 4.340 0.002 0.000 0.203 456 R C 1.995 178.235 176.300 -0.100 0.000 1.017 456 R CA 0.624 56.647 56.100 -0.127 0.000 1.010 456 R CB -0.095 30.092 30.300 -0.187 0.000 0.900 456 R HN 0.289 nan 8.270 nan 0.000 0.469 457 L N 0.084 121.255 121.223 -0.086 0.000 2.044 457 L HA -0.031 4.310 4.340 0.002 0.000 0.205 457 L C -0.765 176.077 176.870 -0.047 0.000 1.075 457 L CA 1.074 55.879 54.840 -0.060 0.000 0.747 457 L CB -1.009 41.020 42.059 -0.050 0.000 0.903 457 L HN 0.105 nan 8.230 nan 0.000 0.435 458 P HA -0.197 nan 4.420 nan 0.000 0.216 458 P C 1.173 178.447 177.300 -0.043 0.000 1.150 458 P CA 1.398 64.475 63.100 -0.039 0.000 0.843 458 P CB 0.028 31.705 31.700 -0.039 0.000 0.787 459 E N -0.927 119.240 120.200 -0.053 0.000 2.106 459 E HA -0.104 4.247 4.350 0.002 0.000 0.192 459 E C 2.039 178.615 176.600 -0.040 0.000 0.984 459 E CA 0.751 57.119 56.400 -0.054 0.000 0.806 459 E CB -0.488 29.172 29.700 -0.066 0.000 0.750 459 E HN 0.262 nan 8.360 nan 0.000 0.458 460 I N 0.884 121.430 120.570 -0.040 0.000 2.315 460 I HA -0.229 3.942 4.170 0.002 0.000 0.248 460 I C 2.554 178.650 176.117 -0.035 0.000 1.117 460 I CA 0.653 61.936 61.300 -0.029 0.000 1.404 460 I CB -0.013 37.970 38.000 -0.030 0.000 1.071 460 I HN -0.010 nan 8.210 nan 0.000 0.419 461 R N 1.780 122.257 120.500 -0.038 0.000 2.091 461 R HA -0.145 4.196 4.340 0.002 0.000 0.238 461 R C 2.077 178.356 176.300 -0.035 0.000 1.136 461 R CA 2.147 58.222 56.100 -0.041 0.000 0.959 461 R CB -0.855 29.428 30.300 -0.029 0.000 0.856 461 R HN 0.343 nan 8.270 nan 0.000 0.437 462 A N 0.220 123.025 122.820 -0.026 0.000 1.897 462 A HA 0.013 4.334 4.320 0.002 0.000 0.215 462 A C 2.382 179.969 177.584 0.005 0.000 1.181 462 A CA 1.390 53.419 52.037 -0.014 0.000 0.620 462 A CB -0.491 18.494 19.000 -0.026 0.000 0.821 462 A HN 0.355 nan 8.150 nan 0.000 0.443 463 I N 0.838 121.413 120.570 0.009 0.000 2.361 463 I HA -0.253 3.918 4.170 0.002 0.000 0.251 463 I C 2.796 178.918 176.117 0.010 0.000 1.133 463 I CA 1.620 62.942 61.300 0.037 0.000 1.413 463 I CB -0.106 37.922 38.000 0.046 0.000 1.073 463 I HN 0.529 nan 8.210 nan 0.000 0.424 464 S N 0.226 115.906 115.700 -0.033 0.000 2.425 464 S HA -0.060 4.412 4.470 0.002 0.000 0.225 464 S C 2.020 176.562 174.600 -0.096 0.000 1.024 464 S CA 0.381 58.523 58.200 -0.097 0.000 0.951 464 S CB -0.116 62.986 63.200 -0.163 0.000 0.796 464 S HN 0.204 nan 8.310 nan 0.000 0.498 465 M N 1.680 121.252 119.600 -0.048 0.000 2.175 465 M HA 0.013 4.494 4.480 0.002 0.000 0.264 465 M C 2.358 178.688 176.300 0.049 0.000 1.063 465 M CA 1.359 56.657 55.300 -0.002 0.000 1.119 465 M CB -1.583 31.024 32.600 0.011 0.000 1.377 465 M HN 0.465 nan 8.290 nan 0.000 0.415 466 Q N -0.169 119.663 119.800 0.054 0.000 2.119 466 Q HA -0.049 4.293 4.340 0.002 0.000 0.201 466 Q C 2.233 178.311 176.000 0.130 0.000 0.972 466 Q CA 1.713 57.570 55.803 0.090 0.000 0.847 466 Q CB -0.255 28.537 28.738 0.089 0.000 0.903 466 Q HN 0.577 nan 8.270 nan 0.000 0.433 467 A N 1.045 123.924 122.820 0.099 0.000 1.930 467 A HA -0.214 4.108 4.320 0.002 0.000 0.217 467 A C 1.792 179.519 177.584 0.239 0.000 1.175 467 A CA 1.368 53.497 52.037 0.154 0.000 0.627 467 A CB -0.315 18.723 19.000 0.063 0.000 0.815 467 A HN 0.310 nan 8.150 nan 0.000 0.443 468 E N -0.315 119.978 120.200 0.155 0.000 2.106 468 E HA -0.184 4.167 4.350 0.002 0.000 0.192 468 E C 1.951 178.735 176.600 0.308 0.000 0.984 468 E CA 1.256 57.793 56.400 0.228 0.000 0.806 468 E CB -0.141 29.668 29.700 0.182 0.000 0.750 468 E HN 0.724 nan 8.360 nan 0.000 0.458 469 E N -0.123 120.234 120.200 0.263 0.000 2.150 469 E HA -0.196 4.156 4.350 0.002 0.000 0.193 469 E C 1.777 178.567 176.600 0.316 0.000 0.985 469 E CA 0.792 57.351 56.400 0.265 0.000 0.814 469 E CB -0.082 29.723 29.700 0.175 0.000 0.752 469 E HN 0.309 nan 8.360 nan 0.000 0.466 470 Y N 0.986 121.407 120.300 0.201 0.000 2.220 470 Y HA -0.128 4.421 4.550 -0.002 0.000 0.291 470 Y C 1.978 178.071 175.900 0.321 0.000 1.129 470 Y CA 0.925 59.160 58.100 0.224 0.000 1.161 470 Y CB -0.084 38.468 38.460 0.154 0.000 0.997 470 Y HN 0.006 nan 8.280 nan 0.000 0.522 471 L N -0.384 120.957 121.223 0.197 0.000 2.156 471 L HA -0.220 4.121 4.340 0.002 0.000 0.208 471 L C 1.902 178.868 176.870 0.161 0.000 1.095 471 L CA 1.843 56.763 54.840 0.134 0.000 0.770 471 L CB -0.897 41.311 42.059 0.248 0.000 0.914 471 L HN 0.427 nan 8.230 nan 0.000 0.439 472 Y N -1.233 119.158 120.300 0.151 0.000 2.286 472 Y HA -0.330 4.220 4.550 0.001 0.000 0.293 472 Y C 2.699 178.693 175.900 0.157 0.000 1.124 472 Y CA 1.382 59.590 58.100 0.179 0.000 1.178 472 Y CB -0.059 38.512 38.460 0.184 0.000 1.010 472 Y HN 0.253 nan 8.280 nan 0.000 0.536 473 Y N 1.165 121.585 120.300 0.200 0.000 2.145 473 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 473 Y C 2.037 177.926 175.900 -0.018 0.000 1.145 473 Y CA 1.656 59.794 58.100 0.064 0.000 1.148 473 Y CB -0.303 38.159 38.460 0.004 0.000 0.981 473 Y HN -0.164 nan 8.280 nan 0.000 0.507 474 K N -0.465 119.763 120.400 -0.287 0.000 2.148 474 K HA -0.220 4.102 4.320 0.002 0.000 0.204 474 K C 2.027 178.535 176.600 -0.154 0.000 1.050 474 K CA 1.765 57.803 56.287 -0.415 0.000 0.942 474 K CB -0.844 31.409 32.500 -0.412 0.000 0.724 474 K HN 0.566 nan 8.250 nan 0.000 0.446 475 H N 0.995 120.023 119.070 -0.070 0.000 2.389 475 H HA 0.042 4.599 4.556 0.002 0.000 0.299 475 H C 1.798 177.125 175.328 -0.003 0.000 1.081 475 H CA 1.338 57.377 56.048 -0.016 0.000 1.345 475 H CB -0.151 29.579 29.762 -0.054 0.000 1.393 475 H HN 0.019 nan 8.280 nan 0.000 0.520 476 L N -0.270 120.866 121.223 -0.144 0.000 2.313 476 L HA -0.031 4.311 4.340 0.002 0.000 0.214 476 L C 1.756 178.492 176.870 -0.222 0.000 1.119 476 L CA 0.778 55.508 54.840 -0.183 0.000 0.809 476 L CB -0.215 41.841 42.059 -0.006 0.000 0.933 476 L HN 0.278 nan 8.230 nan 0.000 0.449 477 N N 0.396 118.914 118.700 -0.303 0.000 2.467 477 N HA 0.001 4.742 4.740 0.002 0.000 0.184 477 N C 1.076 176.463 175.510 -0.205 0.000 1.106 477 N CA 0.835 53.703 53.050 -0.304 0.000 0.892 477 N CB 0.353 38.538 38.487 -0.502 0.000 0.969 477 N HN 0.260 nan 8.380 nan 0.000 0.454 478 G N 0.302 108.994 108.800 -0.180 0.000 2.171 478 G HA2 -0.201 3.760 3.960 0.002 0.000 0.238 478 G HA3 -0.201 3.760 3.960 0.002 0.000 0.238 478 G C 0.171 175.046 174.900 -0.041 0.000 1.039 478 G CA 0.329 45.365 45.100 -0.108 0.000 0.759 478 G HN 0.382 nan 8.290 nan 0.000 0.501 479 D N -0.888 119.501 120.400 -0.019 0.000 2.423 479 D HA 0.154 4.795 4.640 0.002 0.000 0.208 479 D C 1.198 177.675 176.300 0.295 0.000 1.068 479 D CA 0.376 54.424 54.000 0.080 0.000 0.860 479 D CB 0.809 41.541 40.800 -0.113 0.000 0.992 479 D HN 0.333 nan 8.370 nan 0.000 0.504 480 V N 4.798 124.869 119.914 0.263 0.000 2.334 480 V HA 0.215 4.337 4.120 0.002 0.000 0.267 480 V C -1.927 174.271 176.094 0.173 0.000 1.040 480 V CA -1.450 60.996 62.300 0.243 0.000 0.866 480 V CB 0.874 32.836 31.823 0.231 0.000 1.019 480 V HN -0.023 nan 8.190 nan 0.000 0.468 481 P HA -0.064 nan 4.420 nan 0.000 0.268 481 P C -0.065 177.337 177.300 0.169 0.000 1.208 481 P CA -0.265 62.910 63.100 0.125 0.000 0.777 481 P CB 0.532 32.278 31.700 0.077 0.000 0.875 482 Y N 2.557 122.880 120.300 0.039 0.000 2.857 482 Y HA -0.224 4.326 4.550 0.000 0.000 0.381 482 Y C 0.348 176.265 175.900 0.028 0.000 1.369 482 Y CA -0.196 57.930 58.100 0.043 0.000 1.801 482 Y CB -1.066 37.415 38.460 0.036 0.000 1.271 482 Y HN 0.456 nan 8.280 nan 0.000 0.493 483 N N 3.350 122.085 118.700 0.058 0.000 4.114 483 N HA -0.291 4.451 4.740 0.002 0.000 0.322 483 N C -1.400 173.981 175.510 -0.216 0.000 1.975 483 N CA 1.540 54.490 53.050 -0.168 0.000 3.159 483 N CB -0.173 38.148 38.487 -0.278 0.000 0.253 483 N HN 0.900 nan 8.380 nan 0.000 0.903 484 N N -0.717 117.875 118.700 -0.180 0.000 3.441 484 N HA 0.202 4.943 4.740 0.002 0.000 0.313 484 N C 0.205 175.630 175.510 -0.142 0.000 1.526 484 N CA -0.842 52.140 53.050 -0.113 0.000 0.871 484 N CB 0.449 38.898 38.487 -0.063 0.000 1.779 484 N HN 0.311 nan 8.380 nan 0.000 0.529 485 L N 0.643 121.820 121.223 -0.078 0.000 2.083 485 L HA 0.142 4.484 4.340 0.002 0.000 0.209 485 L C 2.169 178.845 176.870 -0.324 0.000 1.083 485 L CA 1.427 56.148 54.840 -0.199 0.000 0.752 485 L CB -0.855 41.086 42.059 -0.196 0.000 0.899 485 L HN 0.658 nan 8.230 nan 0.000 0.433 486 L N -1.516 119.549 121.223 -0.263 0.000 2.056 486 L HA -0.177 4.164 4.340 0.002 0.000 0.207 486 L C 2.253 178.825 176.870 -0.497 0.000 1.078 486 L CA 1.107 55.726 54.840 -0.368 0.000 0.749 486 L CB -0.150 41.829 42.059 -0.133 0.000 0.901 486 L HN 0.233 nan 8.230 nan 0.000 0.433 487 I N -0.563 119.741 120.570 -0.443 0.000 2.500 487 I HA -0.222 3.949 4.170 0.002 0.000 0.252 487 I C 2.401 178.084 176.117 -0.723 0.000 1.142 487 I CA 1.127 62.038 61.300 -0.649 0.000 1.451 487 I CB -0.209 37.400 38.000 -0.653 0.000 1.093 487 I HN 0.279 nan 8.210 nan 0.000 0.430 488 E N -0.119 119.800 120.200 -0.467 0.000 2.106 488 E HA -0.216 4.135 4.350 0.002 0.000 0.192 488 E C 2.146 178.545 176.600 -0.335 0.000 0.984 488 E CA 1.055 57.276 56.400 -0.298 0.000 0.806 488 E CB 0.122 29.696 29.700 -0.209 0.000 0.750 488 E HN 0.245 nan 8.360 nan 0.000 0.458 489 M N 0.223 119.478 119.600 -0.576 0.000 2.132 489 M HA -0.118 4.364 4.480 0.002 0.000 0.263 489 M C 2.361 178.379 176.300 -0.469 0.000 1.065 489 M CA 0.872 55.703 55.300 -0.781 0.000 1.122 489 M CB -0.980 30.514 32.600 -1.843 0.000 1.365 489 M HN 0.186 nan 8.290 nan 0.000 0.411 490 L N -0.229 120.719 121.223 -0.459 0.000 2.265 490 L HA -0.168 4.173 4.340 0.002 0.000 0.215 490 L C 2.230 179.085 176.870 -0.025 0.000 1.117 490 L CA 1.569 56.332 54.840 -0.129 0.000 0.782 490 L CB -0.693 41.151 42.059 -0.358 0.000 0.914 490 L HN 0.283 nan 8.230 nan 0.000 0.441 491 H N -0.974 118.033 119.070 -0.106 0.000 2.551 491 H HA 0.482 5.039 4.556 0.002 0.000 0.266 491 H C 0.550 175.919 175.328 0.069 0.000 0.977 491 H CA 0.433 56.478 56.048 -0.005 0.000 1.163 491 H CB 0.077 29.804 29.762 -0.059 0.000 1.381 491 H HN 0.428 nan 8.280 nan 0.000 0.581 492 A N 0.000 122.927 122.820 0.179 0.000 2.254 492 A HA 0.000 4.321 4.320 0.002 0.000 0.244 492 A CA 0.000 52.129 52.037 0.153 0.000 0.836 492 A CB 0.000 19.059 19.000 0.098 0.000 0.831 492 A HN 0.000 nan 8.150 nan 0.000 0.486