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 1u7f_1_A DATA FIRST_RESID 228 DATA SEQUENCE EPAFWCSISY YELNQRVGET FHASQPSMTV DGFTDPSNSE RFCLGLLSNV DATA SEQUENCE NRNAAVELTR RHIGRGVRLY YIGGEVFAEC LSDSAIFVQS PNCNQRYGWH DATA SEQUENCE PATVCKIPPG CNLKIFNNQE FAALLAQSVN QGFEAVYQLT RMCTIRMSFV DATA SEQUENCE KGWGAEYRRQ TVTSTPCWIE LHLNGPLQWL DKVLTQMGSP SIRCSXV 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 228 E HA 0.000 nan 4.350 nan 0.000 0.291 228 E C 0.000 176.684 176.600 0.140 0.000 1.382 228 E CA 0.000 56.560 56.400 0.267 0.000 0.976 228 E CB 0.000 29.852 29.700 0.253 0.000 0.812 229 P HA 0.132 nan 4.420 nan 0.000 0.267 229 P C 0.317 177.630 177.300 0.021 0.000 1.200 229 P CA 0.207 63.333 63.100 0.043 0.000 0.772 229 P CB 0.839 32.552 31.700 0.022 0.000 0.855 230 A N 2.034 124.802 122.820 -0.087 0.000 1.865 230 A HA -0.079 4.241 4.320 0.000 0.000 0.217 230 A C 0.575 177.915 177.584 -0.408 0.000 1.191 230 A CA 1.129 52.969 52.037 -0.328 0.000 0.623 230 A CB -0.890 17.761 19.000 -0.583 0.000 0.826 230 A HN 0.538 nan 8.150 nan 0.000 0.444 231 F N -0.503 119.450 119.950 0.006 0.000 2.427 231 F HA 0.302 4.829 4.527 0.000 0.000 0.346 231 F C 1.185 176.984 175.800 -0.002 0.000 1.120 231 F CA -1.083 56.897 58.000 -0.034 0.000 1.033 231 F CB 0.895 39.835 39.000 -0.100 0.000 1.126 231 F HN 0.504 nan 8.300 nan 0.000 0.462 232 W N 2.247 123.586 121.300 0.065 0.000 2.800 232 W HA 0.281 4.941 4.660 0.000 0.000 0.249 232 W C -0.159 176.259 176.519 -0.168 0.000 1.294 232 W CA -0.273 57.002 57.345 -0.117 0.000 1.402 232 W CB -0.904 28.373 29.460 -0.304 0.000 1.126 232 W HN 0.554 nan 8.180 nan 0.000 0.652 233 C N 0.885 119.928 119.300 -0.429 0.000 3.292 233 C HA 0.708 5.168 4.460 0.000 0.000 0.338 233 C C -0.326 174.424 174.990 -0.401 0.000 1.323 233 C CA -0.417 58.335 59.018 -0.444 0.000 1.232 233 C CB 1.417 28.756 27.740 -0.669 0.000 1.517 233 C HN 0.311 nan 8.230 nan 0.000 0.470 234 S N 0.924 116.433 115.700 -0.318 0.000 2.526 234 S HA 0.872 5.342 4.470 0.000 0.000 0.293 234 S C -1.082 173.318 174.600 -0.334 0.000 1.092 234 S CA -0.614 57.332 58.200 -0.424 0.000 0.980 234 S CB 1.177 64.115 63.200 -0.435 0.000 1.048 234 S HN 0.986 nan 8.310 nan 0.000 0.483 235 I N 1.734 122.114 120.570 -0.317 0.000 2.498 235 I HA 0.462 4.632 4.170 0.000 0.000 0.290 235 I C -0.538 175.532 176.117 -0.078 0.000 1.032 235 I CA -0.680 60.533 61.300 -0.145 0.000 1.073 235 I CB 2.333 40.328 38.000 -0.008 0.000 1.251 235 I HN 0.569 nan 8.210 nan 0.000 0.426 236 S N 4.560 120.260 115.700 -0.001 0.000 2.478 236 S HA 0.418 4.888 4.470 0.000 0.000 0.312 236 S C -0.914 173.792 174.600 0.178 0.000 1.094 236 S CA -0.473 57.758 58.200 0.052 0.000 1.081 236 S CB 1.059 64.237 63.200 -0.037 0.000 1.007 236 S HN 0.455 nan 8.310 nan 0.000 0.475 237 Y N 3.357 123.661 120.300 0.008 0.000 2.299 237 Y HA 0.573 5.123 4.550 0.000 0.000 0.326 237 Y C -1.351 174.329 175.900 -0.366 0.000 1.164 237 Y CA -0.727 57.296 58.100 -0.129 0.000 1.234 237 Y CB 0.419 38.771 38.460 -0.181 0.000 1.219 237 Y HN 0.602 nan 8.280 nan 0.000 0.497 238 Y N 2.290 121.863 120.300 -1.212 0.000 2.553 238 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 238 Y C -0.764 174.375 175.900 -1.269 0.000 1.019 238 Y CA -1.379 55.928 58.100 -1.321 0.000 1.032 238 Y CB 2.111 39.423 38.460 -1.913 0.000 1.284 238 Y HN 0.507 nan 8.280 nan 0.000 0.466 239 E N 3.802 123.647 120.200 -0.591 0.000 2.518 239 E HA 0.479 4.829 4.350 0.000 0.000 0.240 239 E C -0.871 175.701 176.600 -0.048 0.000 0.996 239 E CA -0.231 55.983 56.400 -0.311 0.000 0.768 239 E CB 0.754 30.276 29.700 -0.297 0.000 1.329 239 E HN 0.502 nan 8.360 nan 0.000 0.408 240 L N 1.151 122.472 121.223 0.164 0.000 7.408 240 L HA -0.315 4.025 4.340 0.000 0.000 0.053 240 L C 0.973 178.066 176.870 0.371 0.000 1.773 240 L CA 1.557 56.533 54.840 0.226 0.000 1.444 240 L CB -1.535 40.571 42.059 0.078 0.000 2.927 240 L HN 0.761 nan 8.230 nan 0.000 1.169 241 N N 1.256 120.078 118.700 0.202 0.000 2.322 241 N HA 0.046 4.786 4.740 0.000 0.000 0.216 241 N C 0.171 175.802 175.510 0.202 0.000 1.144 241 N CA 0.243 53.432 53.050 0.233 0.000 0.830 241 N CB 0.397 38.952 38.487 0.114 0.000 1.034 241 N HN 0.648 nan 8.380 nan 0.000 0.484 242 Q N 0.664 120.538 119.800 0.123 0.000 2.330 242 Q HA 0.292 4.632 4.340 0.000 0.000 0.269 242 Q C -0.816 175.010 176.000 -0.289 0.000 1.022 242 Q CA -0.771 55.009 55.803 -0.038 0.000 0.796 242 Q CB 1.716 30.407 28.738 -0.078 0.000 1.271 242 Q HN 0.061 nan 8.270 nan 0.000 0.450 243 R N 2.177 122.379 120.500 -0.496 0.000 2.449 243 R HA 0.194 4.535 4.340 0.000 0.000 0.296 243 R C -0.986 175.006 176.300 -0.514 0.000 1.047 243 R CA 0.193 55.754 56.100 -0.899 0.000 1.018 243 R CB 0.621 30.497 30.300 -0.707 0.000 0.962 243 R HN 0.389 nan 8.270 nan 0.000 0.428 244 V N 2.766 122.379 119.914 -0.500 0.000 2.588 244 V HA 0.539 4.660 4.120 0.000 0.000 0.304 244 V C 0.476 176.554 176.094 -0.028 0.000 1.042 244 V CA -0.061 62.101 62.300 -0.231 0.000 0.877 244 V CB 1.613 33.300 31.823 -0.226 0.000 0.996 244 V HN 1.091 nan 8.190 nan 0.000 0.425 245 G N 4.770 113.567 108.800 -0.004 0.000 2.828 245 G HA2 -0.138 3.822 3.960 0.000 0.000 0.463 245 G HA3 -0.138 3.822 3.960 0.000 0.000 0.463 245 G C -0.536 174.380 174.900 0.027 0.000 1.394 245 G CA -0.370 44.765 45.100 0.059 0.000 0.862 245 G HN 0.751 nan 8.290 nan 0.000 0.540 246 E N -0.444 119.784 120.200 0.046 0.000 2.314 246 E HA 0.514 4.864 4.350 0.000 0.000 0.262 246 E C 0.497 177.062 176.600 -0.058 0.000 1.093 246 E CA -0.210 56.177 56.400 -0.021 0.000 0.908 246 E CB 0.607 30.288 29.700 -0.032 0.000 1.091 246 E HN 0.504 nan 8.360 nan 0.000 0.425 247 T N 1.472 115.930 114.554 -0.159 0.000 2.919 247 T HA 0.136 4.486 4.350 0.000 0.000 0.302 247 T C -0.681 173.713 174.700 -0.510 0.000 1.031 247 T CA -0.004 61.907 62.100 -0.314 0.000 1.127 247 T CB 0.090 68.745 68.868 -0.354 0.000 0.952 247 T HN 0.236 nan 8.240 nan 0.000 0.540 248 F N 2.633 122.023 119.950 -0.934 0.000 2.443 248 F HA 0.441 4.968 4.527 0.000 0.000 0.335 248 F C -0.196 175.013 175.800 -0.986 0.000 1.104 248 F CA -0.889 56.493 58.000 -1.030 0.000 1.013 248 F CB 0.993 38.981 39.000 -1.685 0.000 1.136 248 F HN 0.607 nan 8.300 nan 0.000 0.470 249 H N 4.271 122.665 119.070 -1.127 0.000 2.587 249 H HA 0.584 5.140 4.556 0.000 0.000 0.325 249 H C -0.402 174.435 175.328 -0.819 0.000 1.012 249 H CA -0.645 54.783 56.048 -1.034 0.000 1.213 249 H CB 1.370 30.105 29.762 -1.712 0.000 1.431 249 H HN 0.774 nan 8.280 nan 0.000 0.492 250 A N 2.264 124.918 122.820 -0.277 0.000 2.404 250 A HA 0.296 4.616 4.320 0.000 0.000 0.273 250 A C 1.220 178.906 177.584 0.170 0.000 1.144 250 A CA 0.177 52.169 52.037 -0.074 0.000 0.806 250 A CB 0.186 18.930 19.000 -0.426 0.000 1.080 250 A HN 0.861 nan 8.150 nan 0.000 0.509 251 S N 2.037 117.884 115.700 0.244 0.000 2.502 251 S HA 0.049 4.519 4.470 0.000 0.000 0.228 251 S C 0.613 175.362 174.600 0.248 0.000 1.061 251 S CA -0.044 58.252 58.200 0.159 0.000 0.935 251 S CB -0.106 63.121 63.200 0.045 0.000 0.809 251 S HN 0.693 nan 8.310 nan 0.000 0.510 252 Q N 2.440 122.414 119.800 0.290 0.000 2.327 252 Q HA 0.303 4.643 4.340 0.000 0.000 0.254 252 Q C -1.724 174.590 176.000 0.524 0.000 0.952 252 Q CA -2.126 53.870 55.803 0.322 0.000 0.884 252 Q CB 0.590 29.478 28.738 0.250 0.000 1.224 252 Q HN 0.267 nan 8.270 nan 0.000 0.422 253 P HA -0.110 nan 4.420 nan 0.000 0.218 253 P C 0.254 177.752 177.300 0.330 0.000 1.149 253 P CA 0.949 64.229 63.100 0.300 0.000 0.817 253 P CB 0.573 32.373 31.700 0.167 0.000 0.785 254 S N -0.629 115.237 115.700 0.276 0.000 2.532 254 S HA 0.719 5.189 4.470 0.000 0.000 0.299 254 S C -0.393 174.284 174.600 0.128 0.000 1.105 254 S CA -0.689 57.591 58.200 0.132 0.000 1.018 254 S CB 0.358 63.573 63.200 0.024 0.000 1.021 254 S HN 0.048 nan 8.310 nan 0.000 0.483 255 M N 2.066 121.714 119.600 0.081 0.000 3.331 255 M HA 0.750 5.230 4.480 0.000 0.000 0.281 255 M C -1.190 175.122 176.300 0.020 0.000 1.338 255 M CA -0.815 54.537 55.300 0.087 0.000 0.827 255 M CB 1.644 34.352 32.600 0.181 0.000 1.674 255 M HN 0.472 nan 8.290 nan 0.000 0.477 256 T N -1.123 113.442 114.554 0.018 0.000 2.909 256 T HA 0.769 5.119 4.350 0.000 0.000 0.299 256 T C -1.196 173.488 174.700 -0.027 0.000 1.073 256 T CA -0.823 61.284 62.100 0.013 0.000 0.999 256 T CB 1.750 70.636 68.868 0.030 0.000 1.098 256 T HN 0.648 nan 8.240 nan 0.000 0.477 257 V N 3.270 123.187 119.914 0.005 0.000 2.313 257 V HA 0.519 4.639 4.120 0.000 0.000 0.278 257 V C -0.495 175.544 176.094 -0.092 0.000 1.017 257 V CA -0.592 61.670 62.300 -0.063 0.000 0.823 257 V CB 0.311 32.181 31.823 0.078 0.000 1.010 257 V HN 1.130 nan 8.190 nan 0.000 0.443 258 D N 2.984 123.251 120.400 -0.221 0.000 2.654 258 D HA 0.595 5.235 4.640 0.000 0.000 0.255 258 D C 0.878 176.856 176.300 -0.537 0.000 1.101 258 D CA -0.300 53.529 54.000 -0.286 0.000 1.116 258 D CB 1.704 42.493 40.800 -0.018 0.000 1.348 258 D HN 0.357 nan 8.370 nan 0.000 0.609 259 G N -1.157 107.202 108.800 -0.735 0.000 3.523 259 G HA2 0.258 4.218 3.960 0.000 0.000 0.270 259 G HA3 0.258 4.218 3.960 0.000 0.000 0.270 259 G C -0.517 173.938 174.900 -0.742 0.000 1.134 259 G CA -0.324 44.310 45.100 -0.777 0.000 0.825 259 G HN 0.190 nan 8.290 nan 0.000 0.534 260 F N 0.104 119.925 119.950 -0.214 0.000 2.272 260 F HA 0.446 4.973 4.527 0.000 0.000 0.316 260 F C 1.735 177.450 175.800 -0.142 0.000 1.068 260 F CA -0.229 57.681 58.000 -0.151 0.000 1.114 260 F CB 0.643 39.576 39.000 -0.111 0.000 1.611 260 F HN -0.058 nan 8.300 nan 0.000 0.519 261 T N -3.080 111.555 114.554 0.135 0.000 3.296 261 T HA 0.159 4.509 4.350 0.000 0.000 0.285 261 T C -0.491 174.229 174.700 0.034 0.000 1.014 261 T CA -0.443 61.679 62.100 0.037 0.000 0.920 261 T CB -0.643 68.240 68.868 0.024 0.000 1.143 261 T HN 0.313 nan 8.240 nan 0.000 0.522 262 D N 3.300 123.729 120.400 0.047 0.000 2.325 262 D HA 0.235 4.875 4.640 0.000 0.000 0.251 262 D C -1.153 175.181 176.300 0.057 0.000 1.196 262 D CA -2.167 51.858 54.000 0.042 0.000 0.866 262 D CB 2.047 42.872 40.800 0.040 0.000 1.101 262 D HN 0.119 nan 8.370 nan 0.000 0.476 263 P HA 0.002 nan 4.420 nan 0.000 0.235 263 P C 0.071 177.421 177.300 0.083 0.000 1.177 263 P CA 0.205 63.346 63.100 0.069 0.000 0.785 263 P CB 0.328 32.054 31.700 0.043 0.000 0.885 264 S N -0.773 114.969 115.700 0.072 0.000 2.384 264 S HA 0.295 4.765 4.470 0.000 0.000 0.227 264 S C -0.062 174.587 174.600 0.082 0.000 1.257 264 S CA -0.702 57.540 58.200 0.069 0.000 1.249 264 S CB -0.820 62.406 63.200 0.043 0.000 1.018 264 S HN -0.114 nan 8.310 nan 0.000 0.478 265 N N 1.774 120.547 118.700 0.122 0.000 2.491 265 N HA 0.213 4.953 4.740 0.000 0.000 0.274 265 N C 0.821 176.451 175.510 0.200 0.000 1.023 265 N CA -0.181 52.946 53.050 0.127 0.000 0.902 265 N CB 2.191 40.740 38.487 0.105 0.000 1.267 265 N HN 0.332 nan 8.380 nan 0.000 0.503 266 S N 2.256 118.055 115.700 0.164 0.000 2.537 266 S HA -0.059 4.411 4.470 0.000 0.000 0.240 266 S C 0.702 175.480 174.600 0.296 0.000 0.981 266 S CA 0.894 59.209 58.200 0.193 0.000 0.948 266 S CB -0.097 63.170 63.200 0.112 0.000 0.759 266 S HN 0.698 nan 8.310 nan 0.000 0.531 267 E N 0.222 120.564 120.200 0.236 0.000 2.489 267 E HA 0.212 4.562 4.350 0.000 0.000 0.204 267 E C 0.060 176.753 176.600 0.155 0.000 1.006 267 E CA -0.079 56.442 56.400 0.201 0.000 0.936 267 E CB 0.444 30.222 29.700 0.130 0.000 1.002 267 E HN 0.434 nan 8.360 nan 0.000 0.488 268 R N 1.007 121.602 120.500 0.159 0.000 2.451 268 R HA 0.291 4.631 4.340 0.000 0.000 0.307 268 R C -1.283 174.996 176.300 -0.034 0.000 0.965 268 R CA -0.404 55.723 56.100 0.046 0.000 0.865 268 R CB 1.543 31.881 30.300 0.063 0.000 1.174 268 R HN 0.019 nan 8.270 nan 0.000 0.455 269 F N 4.307 123.913 119.950 -0.573 0.000 2.368 269 F HA 0.253 4.780 4.527 0.000 0.000 0.362 269 F C -0.367 175.197 175.800 -0.394 0.000 1.137 269 F CA -0.870 56.639 58.000 -0.818 0.000 1.161 269 F CB 0.562 38.830 39.000 -1.219 0.000 1.265 269 F HN 0.466 nan 8.300 nan 0.000 0.530 270 C N 7.768 127.029 119.300 -0.065 0.000 2.256 270 C HA 0.211 4.671 4.460 0.000 0.000 0.333 270 C C 1.632 176.370 174.990 -0.420 0.000 1.183 270 C CA -0.602 58.284 59.018 -0.219 0.000 1.692 270 C CB -0.384 27.325 27.740 -0.052 0.000 2.274 270 C HN 0.927 nan 8.230 nan 0.000 0.509 271 L N 2.730 123.533 121.223 -0.701 0.000 2.313 271 L HA 0.063 4.403 4.340 0.000 0.000 0.214 271 L C 2.539 179.089 176.870 -0.534 0.000 1.119 271 L CA 1.102 55.419 54.840 -0.871 0.000 0.809 271 L CB -0.547 40.767 42.059 -1.241 0.000 0.933 271 L HN 0.927 nan 8.230 nan 0.000 0.449 272 G N 1.292 109.854 108.800 -0.396 0.000 2.498 272 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 272 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 272 G C 1.424 176.228 174.900 -0.161 0.000 1.119 272 G CA 0.834 45.775 45.100 -0.265 0.000 0.766 272 G HN 0.431 nan 8.290 nan 0.000 0.552 273 L N -1.483 119.657 121.223 -0.139 0.000 2.513 273 L HA 0.481 4.822 4.340 0.000 0.000 0.222 273 L C 0.895 177.726 176.870 -0.065 0.000 1.096 273 L CA -0.215 54.580 54.840 -0.075 0.000 0.857 273 L CB -0.524 41.512 42.059 -0.039 0.000 1.026 273 L HN -0.107 nan 8.230 nan 0.000 0.469 274 L N 2.215 123.380 121.223 -0.098 0.000 2.455 274 L HA 0.288 4.628 4.340 0.000 0.000 0.272 274 L C 0.550 177.407 176.870 -0.022 0.000 1.174 274 L CA 0.031 54.843 54.840 -0.047 0.000 0.869 274 L CB 0.480 42.507 42.059 -0.054 0.000 1.130 274 L HN 0.447 nan 8.230 nan 0.000 0.474 275 S N 2.491 118.187 115.700 -0.008 0.000 2.578 275 S HA 0.449 4.919 4.470 0.000 0.000 0.301 275 S C -0.597 173.997 174.600 -0.010 0.000 1.091 275 S CA -0.947 57.247 58.200 -0.011 0.000 1.032 275 S CB 2.183 65.373 63.200 -0.016 0.000 1.064 275 S HN 0.722 nan 8.310 nan 0.000 0.508 276 N N 1.072 119.762 118.700 -0.017 0.000 2.558 276 N HA 0.234 4.974 4.740 0.000 0.000 0.285 276 N C 0.768 176.261 175.510 -0.028 0.000 1.112 276 N CA -0.652 52.380 53.050 -0.030 0.000 0.857 276 N CB 1.604 40.067 38.487 -0.040 0.000 1.376 276 N HN 0.558 nan 8.380 nan 0.000 0.526 277 V N 1.264 121.162 119.914 -0.028 0.000 2.469 277 V HA -0.159 3.961 4.120 0.000 0.000 0.251 277 V C 0.938 177.019 176.094 -0.022 0.000 1.064 277 V CA 1.503 63.789 62.300 -0.023 0.000 1.066 277 V CB -0.626 31.184 31.823 -0.022 0.000 0.667 277 V HN 0.663 nan 8.190 nan 0.000 0.461 278 N N 0.228 118.911 118.700 -0.027 0.000 2.313 278 N HA 0.155 4.895 4.740 0.000 0.000 0.207 278 N C 0.639 176.135 175.510 -0.024 0.000 1.141 278 N CA -0.268 52.767 53.050 -0.024 0.000 0.830 278 N CB 0.026 38.496 38.487 -0.027 0.000 1.008 278 N HN 0.517 nan 8.380 nan 0.000 0.481 279 R N 2.101 122.587 120.500 -0.024 0.000 2.401 279 R HA 0.024 4.364 4.340 0.000 0.000 0.299 279 R C -0.140 176.153 176.300 -0.013 0.000 1.064 279 R CA -0.283 55.805 56.100 -0.020 0.000 1.000 279 R CB 0.265 30.554 30.300 -0.019 0.000 0.973 279 R HN 0.216 nan 8.270 nan 0.000 0.438 280 N N 3.873 122.568 118.700 -0.009 0.000 2.538 280 N HA 0.186 4.926 4.740 0.000 0.000 0.292 280 N C 0.575 176.085 175.510 0.000 0.000 1.262 280 N CA -0.062 52.986 53.050 -0.004 0.000 0.976 280 N CB 0.412 38.897 38.487 -0.003 0.000 1.161 280 N HN 0.472 nan 8.380 nan 0.000 0.598 281 A N -0.320 122.501 122.820 0.002 0.000 1.877 281 A HA 0.013 4.333 4.320 0.000 0.000 0.216 281 A C 2.179 179.771 177.584 0.012 0.000 1.186 281 A CA 2.333 54.374 52.037 0.007 0.000 0.620 281 A CB -1.647 17.357 19.000 0.007 0.000 0.822 281 A HN 0.870 nan 8.150 nan 0.000 0.443 282 A N -0.503 122.323 122.820 0.011 0.000 1.873 282 A HA -0.094 4.226 4.320 0.000 0.000 0.218 282 A C 2.264 179.863 177.584 0.025 0.000 1.193 282 A CA 2.072 54.119 52.037 0.016 0.000 0.629 282 A CB -1.157 17.850 19.000 0.011 0.000 0.826 282 A HN 0.444 nan 8.150 nan 0.000 0.447 283 V N -0.214 119.712 119.914 0.021 0.000 2.287 283 V HA -0.278 3.842 4.120 0.000 0.000 0.248 283 V C 2.558 178.667 176.094 0.025 0.000 1.053 283 V CA 2.525 64.840 62.300 0.026 0.000 1.027 283 V CB -0.741 31.088 31.823 0.010 0.000 0.646 283 V HN 0.756 nan 8.190 nan 0.000 0.447 284 E N -0.497 119.711 120.200 0.013 0.000 2.204 284 E HA -0.215 4.135 4.350 0.000 0.000 0.195 284 E C 1.919 178.528 176.600 0.016 0.000 0.990 284 E CA 0.950 57.352 56.400 0.004 0.000 0.821 284 E CB -0.107 29.592 29.700 -0.001 0.000 0.750 284 E HN 0.396 nan 8.360 nan 0.000 0.477 285 L N -0.280 120.966 121.223 0.038 0.000 2.095 285 L HA -0.030 4.310 4.340 0.000 0.000 0.204 285 L C 2.115 179.068 176.870 0.138 0.000 1.080 285 L CA 1.698 56.584 54.840 0.076 0.000 0.759 285 L CB -0.553 41.542 42.059 0.059 0.000 0.914 285 L HN 0.109 nan 8.230 nan 0.000 0.439 286 T N -1.173 113.439 114.554 0.098 0.000 2.985 286 T HA -0.083 4.267 4.350 0.000 0.000 0.266 286 T C 1.916 176.660 174.700 0.072 0.000 1.076 286 T CA 0.737 62.908 62.100 0.120 0.000 1.135 286 T CB -0.093 68.834 68.868 0.098 0.000 0.890 286 T HN 0.246 nan 8.240 nan 0.000 0.480 287 R N 0.627 121.129 120.500 0.004 0.000 2.235 287 R HA 0.166 4.506 4.340 0.000 0.000 0.213 287 R C 2.354 178.552 176.300 -0.170 0.000 1.059 287 R CA 0.585 56.622 56.100 -0.105 0.000 0.997 287 R CB -0.026 30.214 30.300 -0.100 0.000 0.884 287 R HN 0.206 nan 8.270 nan 0.000 0.462 288 R N -0.808 119.624 120.500 -0.112 0.000 2.275 288 R HA -0.019 4.321 4.340 0.000 0.000 0.199 288 R C 0.586 176.638 176.300 -0.414 0.000 0.989 288 R CA 0.802 56.763 56.100 -0.232 0.000 1.016 288 R CB 0.188 30.374 30.300 -0.190 0.000 0.918 288 R HN 0.313 nan 8.270 nan 0.000 0.473 289 H N -1.368 117.643 119.070 -0.098 0.000 2.755 289 H HA 0.200 4.756 4.556 0.000 0.000 0.273 289 H C 1.315 176.589 175.328 -0.090 0.000 1.055 289 H CA -0.023 55.989 56.048 -0.061 0.000 1.191 289 H CB 0.547 30.310 29.762 0.001 0.000 1.536 289 H HN 0.054 nan 8.280 nan 0.000 0.529 290 I N -0.240 120.231 120.570 -0.165 0.000 2.252 290 I HA -0.128 4.042 4.170 0.000 0.000 0.245 290 I C 1.993 177.945 176.117 -0.275 0.000 1.102 290 I CA 1.022 62.144 61.300 -0.296 0.000 1.385 290 I CB -0.387 37.214 38.000 -0.664 0.000 1.064 290 I HN 0.510 nan 8.210 nan 0.000 0.414 291 G N 1.082 109.632 108.800 -0.417 0.000 2.611 291 G HA2 -0.363 3.597 3.960 0.000 0.000 0.301 291 G HA3 -0.363 3.597 3.960 0.000 0.000 0.301 291 G C 0.938 175.660 174.900 -0.296 0.000 1.233 291 G CA 0.430 45.310 45.100 -0.366 0.000 0.993 291 G HN 0.277 nan 8.290 nan 0.000 0.553 292 R N 2.432 123.020 120.500 0.146 0.000 2.316 292 R HA 0.211 4.551 4.340 0.000 0.000 0.202 292 R C 1.988 178.360 176.300 0.120 0.000 1.029 292 R CA 1.535 57.799 56.100 0.272 0.000 1.018 292 R CB -0.715 29.717 30.300 0.220 0.000 0.888 292 R HN 1.941 nan 8.270 nan 0.000 0.471 293 G N 0.675 109.508 108.800 0.055 0.000 2.550 293 G HA2 -0.332 3.628 3.960 0.000 0.000 0.277 293 G HA3 -0.332 3.628 3.960 0.000 0.000 0.277 293 G C -0.329 174.724 174.900 0.256 0.000 1.190 293 G CA -0.033 45.160 45.100 0.156 0.000 0.971 293 G HN 0.281 nan 8.290 nan 0.000 0.559 294 V N 1.123 121.214 119.914 0.294 0.000 2.715 294 V HA 0.831 4.951 4.120 0.000 0.000 0.310 294 V C 0.359 176.537 176.094 0.140 0.000 1.054 294 V CA -0.148 62.270 62.300 0.197 0.000 0.928 294 V CB 1.684 33.595 31.823 0.147 0.000 1.007 294 V HN 1.038 nan 8.190 nan 0.000 0.437 295 R N 5.278 125.852 120.500 0.123 0.000 2.387 295 R HA 0.638 4.978 4.340 0.000 0.000 0.314 295 R C -1.584 174.761 176.300 0.075 0.000 0.958 295 R CA -0.637 55.485 56.100 0.037 0.000 0.846 295 R CB 1.310 31.600 30.300 -0.017 0.000 1.147 295 R HN 0.802 nan 8.270 nan 0.000 0.447 296 L N 4.998 126.260 121.223 0.066 0.000 2.307 296 L HA 0.470 4.810 4.340 0.000 0.000 0.284 296 L C -1.075 175.919 176.870 0.207 0.000 1.023 296 L CA -0.767 54.224 54.840 0.252 0.000 0.810 296 L CB 1.265 43.533 42.059 0.349 0.000 1.231 296 L HN 0.597 nan 8.230 nan 0.000 0.423 297 Y N 1.656 122.176 120.300 0.367 0.000 2.446 297 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 297 Y C -0.806 175.210 175.900 0.194 0.000 0.984 297 Y CA -0.555 57.711 58.100 0.275 0.000 1.058 297 Y CB 2.011 40.610 38.460 0.231 0.000 1.220 297 Y HN 0.315 nan 8.280 nan 0.000 0.455 298 Y N 4.716 124.988 120.300 -0.046 0.000 2.805 298 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 298 Y C -1.381 174.470 175.900 -0.082 0.000 1.012 298 Y CA -1.864 56.023 58.100 -0.356 0.000 1.262 298 Y CB 0.204 37.965 38.460 -1.165 0.000 1.100 298 Y HN 0.407 nan 8.280 nan 0.000 0.559 299 I N 5.152 125.756 120.570 0.056 0.000 2.306 299 I HA 0.390 4.560 4.170 0.000 0.000 0.288 299 I C 1.076 177.132 176.117 -0.100 0.000 1.036 299 I CA 0.381 61.664 61.300 -0.027 0.000 1.221 299 I CB 0.494 38.488 38.000 -0.009 0.000 1.385 299 I HN 0.813 nan 8.210 nan 0.000 0.472 300 G N 6.151 114.817 108.800 -0.223 0.000 3.377 300 G HA2 -0.263 3.697 3.960 0.000 0.000 0.304 300 G HA3 -0.263 3.697 3.960 0.000 0.000 0.304 300 G C 0.714 175.420 174.900 -0.323 0.000 1.366 300 G CA 0.204 45.185 45.100 -0.198 0.000 1.020 300 G HN 0.991 nan 8.290 nan 0.000 0.621 301 G N 0.621 109.321 108.800 -0.167 0.000 4.424 301 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 301 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 301 G C -0.052 174.904 174.900 0.093 0.000 1.023 301 G CA 0.892 45.952 45.100 -0.066 0.000 0.790 301 G HN 0.696 nan 8.290 nan 0.000 0.468 302 E N -0.532 119.711 120.200 0.071 0.000 2.359 302 E HA 0.666 5.016 4.350 0.000 0.000 0.266 302 E C -1.320 175.447 176.600 0.279 0.000 0.920 302 E CA -0.945 55.541 56.400 0.142 0.000 0.788 302 E CB 3.195 32.909 29.700 0.024 0.000 1.279 302 E HN -0.046 nan 8.360 nan 0.000 0.438 303 V N 2.018 122.009 119.914 0.128 0.000 2.588 303 V HA 0.475 4.595 4.120 0.000 0.000 0.304 303 V C -1.233 174.858 176.094 -0.006 0.000 1.042 303 V CA -0.755 61.686 62.300 0.235 0.000 0.877 303 V CB 0.751 32.747 31.823 0.288 0.000 0.996 303 V HN 0.493 nan 8.190 nan 0.000 0.425 304 F N 1.979 122.100 119.950 0.285 0.000 2.561 304 F HA 0.871 5.398 4.527 0.000 0.000 0.321 304 F C 0.348 176.342 175.800 0.323 0.000 1.065 304 F CA -0.932 57.227 58.000 0.265 0.000 0.934 304 F CB 2.130 41.247 39.000 0.194 0.000 1.215 304 F HN 0.543 nan 8.300 nan 0.000 0.471 305 A N 1.750 124.826 122.820 0.427 0.000 2.332 305 A HA 0.591 4.911 4.320 0.000 0.000 0.300 305 A C -0.939 176.816 177.584 0.284 0.000 1.153 305 A CA -0.540 51.688 52.037 0.318 0.000 0.764 305 A CB 0.955 20.081 19.000 0.210 0.000 1.174 305 A HN 0.782 nan 8.150 nan 0.000 0.467 306 E N 1.438 121.810 120.200 0.286 0.000 2.191 306 E HA 0.402 4.752 4.350 0.000 0.000 0.274 306 E C -1.067 175.631 176.600 0.163 0.000 0.948 306 E CA -0.546 55.993 56.400 0.232 0.000 0.802 306 E CB 1.529 31.410 29.700 0.302 0.000 1.137 306 E HN 0.682 nan 8.360 nan 0.000 0.397 307 C N 6.745 126.118 119.300 0.123 0.000 2.192 307 C HA 0.275 4.735 4.460 0.000 0.000 0.337 307 C C 1.013 176.068 174.990 0.109 0.000 1.103 307 C CA -0.560 58.519 59.018 0.102 0.000 1.581 307 C CB -1.474 26.299 27.740 0.056 0.000 2.070 307 C HN 0.767 nan 8.230 nan 0.000 0.485 308 L N 4.284 125.583 121.223 0.126 0.000 2.418 308 L HA 0.165 4.505 4.340 0.000 0.000 0.218 308 L C 1.801 178.740 176.870 0.115 0.000 1.125 308 L CA 1.066 55.977 54.840 0.118 0.000 0.835 308 L CB -0.867 41.265 42.059 0.123 0.000 0.953 308 L HN 0.709 nan 8.230 nan 0.000 0.454 309 S N -0.223 115.552 115.700 0.126 0.000 2.576 309 S HA -0.000 4.470 4.470 0.000 0.000 0.276 309 S C 0.724 175.388 174.600 0.107 0.000 1.339 309 S CA -0.524 57.747 58.200 0.118 0.000 1.039 309 S CB 0.423 63.719 63.200 0.160 0.000 0.902 309 S HN 0.203 nan 8.310 nan 0.000 0.516 310 D N 2.438 122.900 120.400 0.104 0.000 2.332 310 D HA 0.216 4.856 4.640 0.000 0.000 0.244 310 D C -0.364 176.004 176.300 0.113 0.000 1.136 310 D CA 0.485 54.545 54.000 0.101 0.000 0.884 310 D CB 0.003 40.863 40.800 0.101 0.000 0.906 310 D HN 0.265 nan 8.370 nan 0.000 0.520 311 S N -0.508 115.265 115.700 0.122 0.000 2.569 311 S HA 0.690 5.160 4.470 0.000 0.000 0.280 311 S C -0.102 174.557 174.600 0.099 0.000 1.111 311 S CA -0.900 57.376 58.200 0.126 0.000 0.887 311 S CB 2.380 65.681 63.200 0.168 0.000 1.095 311 S HN 0.177 nan 8.310 nan 0.000 0.476 312 A N 1.871 124.722 122.820 0.052 0.000 2.387 312 A HA 0.695 5.015 4.320 0.000 0.000 0.251 312 A C 0.072 177.565 177.584 -0.152 0.000 1.113 312 A CA -0.232 51.733 52.037 -0.120 0.000 0.794 312 A CB -0.303 18.520 19.000 -0.294 0.000 1.069 312 A HN 0.903 nan 8.150 nan 0.000 0.506 313 I N -3.536 116.791 120.570 -0.405 0.000 2.769 313 I HA 0.772 4.942 4.170 0.000 0.000 0.298 313 I C -1.640 174.110 176.117 -0.611 0.000 1.128 313 I CA -0.822 60.312 61.300 -0.277 0.000 1.031 313 I CB 2.167 40.076 38.000 -0.152 0.000 1.235 313 I HN 0.372 nan 8.210 nan 0.000 0.423 314 F N 4.001 123.952 119.950 0.002 0.000 2.467 314 F HA 0.728 5.255 4.527 0.000 0.000 0.336 314 F C -0.137 175.678 175.800 0.026 0.000 1.123 314 F CA -0.902 57.076 58.000 -0.037 0.000 0.964 314 F CB 2.086 41.014 39.000 -0.121 0.000 1.136 314 F HN 0.155 nan 8.300 nan 0.000 0.447 315 V N 2.585 122.543 119.914 0.074 0.000 2.769 315 V HA 0.506 4.626 4.120 0.000 0.000 0.312 315 V C -0.759 175.377 176.094 0.070 0.000 1.061 315 V CA -0.856 61.520 62.300 0.127 0.000 0.931 315 V CB 2.008 33.896 31.823 0.108 0.000 1.010 315 V HN 0.761 nan 8.190 nan 0.000 0.433 316 Q N 2.129 122.033 119.800 0.174 0.000 2.616 316 Q HA 0.429 4.769 4.340 0.000 0.000 0.250 316 Q C -1.167 174.941 176.000 0.179 0.000 0.991 316 Q CA -0.051 55.843 55.803 0.151 0.000 0.707 316 Q CB 1.475 30.361 28.738 0.248 0.000 1.247 316 Q HN 0.728 nan 8.270 nan 0.000 0.491 317 S N 4.392 120.191 115.700 0.165 0.000 2.520 317 S HA 0.388 4.858 4.470 0.000 0.000 0.324 317 S C -2.037 172.651 174.600 0.147 0.000 1.069 317 S CA -1.828 56.468 58.200 0.160 0.000 1.121 317 S CB 1.171 64.467 63.200 0.161 0.000 0.971 317 S HN 0.517 nan 8.310 nan 0.000 0.463 318 P HA -0.172 nan 4.420 nan 0.000 0.215 318 P C 1.626 178.975 177.300 0.082 0.000 1.157 318 P CA 0.892 64.065 63.100 0.122 0.000 0.874 318 P CB 0.059 31.835 31.700 0.126 0.000 0.790 319 N N -0.764 118.008 118.700 0.119 0.000 2.104 319 N HA -0.201 4.539 4.740 0.000 0.000 0.190 319 N C 1.790 177.237 175.510 -0.104 0.000 1.024 319 N CA 1.512 54.591 53.050 0.048 0.000 0.853 319 N CB -0.732 37.854 38.487 0.166 0.000 1.008 319 N HN 0.149 nan 8.380 nan 0.000 0.424 320 C N 1.103 120.365 119.300 -0.062 0.000 2.489 320 C HA 0.040 4.500 4.460 0.000 0.000 0.279 320 C C 2.460 177.247 174.990 -0.338 0.000 1.266 320 C CA 0.712 59.611 59.018 -0.198 0.000 1.707 320 C CB -1.470 26.273 27.740 0.005 0.000 2.059 320 C HN 0.464 nan 8.230 nan 0.000 0.481 321 N N 0.678 119.347 118.700 -0.051 0.000 2.104 321 N HA -0.190 4.550 4.740 0.000 0.000 0.190 321 N C 1.770 177.177 175.510 -0.172 0.000 1.024 321 N CA 1.680 54.767 53.050 0.062 0.000 0.853 321 N CB -0.775 37.866 38.487 0.257 0.000 1.008 321 N HN 0.785 nan 8.380 nan 0.000 0.424 322 Q N 0.748 120.454 119.800 -0.156 0.000 2.119 322 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 322 Q C 2.039 177.862 176.000 -0.295 0.000 0.972 322 Q CA 0.966 56.670 55.803 -0.165 0.000 0.847 322 Q CB 0.031 28.712 28.738 -0.095 0.000 0.903 322 Q HN 0.251 nan 8.270 nan 0.000 0.433 323 R N -0.745 119.476 120.500 -0.466 0.000 2.200 323 R HA -0.153 4.187 4.340 0.000 0.000 0.234 323 R C 0.574 176.554 176.300 -0.532 0.000 1.127 323 R CA 1.428 57.192 56.100 -0.560 0.000 0.989 323 R CB 0.060 29.869 30.300 -0.819 0.000 0.869 323 R HN 0.495 nan 8.270 nan 0.000 0.459 324 Y N -1.730 118.198 120.300 -0.620 0.000 2.500 324 Y HA 0.262 4.812 4.550 0.000 0.000 0.246 324 Y C 0.921 176.309 175.900 -0.853 0.000 1.146 324 Y CA -0.285 57.272 58.100 -0.905 0.000 1.230 324 Y CB 1.379 38.778 38.460 -1.769 0.000 1.214 324 Y HN 0.188 nan 8.280 nan 0.000 0.526 325 G N 0.957 109.505 108.800 -0.421 0.000 2.353 325 G HA2 -0.247 3.713 3.960 0.000 0.000 0.294 325 G HA3 -0.247 3.713 3.960 0.000 0.000 0.294 325 G C -0.787 174.138 174.900 0.042 0.000 1.077 325 G CA -0.286 44.719 45.100 -0.159 0.000 1.098 325 G HN 0.264 nan 8.290 nan 0.000 0.511 326 W N 0.323 121.674 121.300 0.084 0.000 2.666 326 W HA 0.483 5.143 4.660 0.000 0.000 0.334 326 W C 0.671 177.261 176.519 0.119 0.000 1.051 326 W CA -2.012 55.392 57.345 0.099 0.000 1.224 326 W CB 0.607 30.129 29.460 0.104 0.000 1.405 326 W HN 0.361 nan 8.180 nan 0.000 0.513 327 H N 4.603 123.810 119.070 0.230 0.000 3.232 327 H HA -0.096 4.460 4.556 0.000 0.000 0.276 327 H C -1.337 174.074 175.328 0.140 0.000 0.882 327 H CA 0.101 56.229 56.048 0.134 0.000 1.415 327 H CB 0.433 30.248 29.762 0.089 0.000 1.405 327 H HN 0.004 nan 8.280 nan 0.000 0.543 328 P HA -0.194 nan 4.420 nan 0.000 0.219 328 P C 0.418 177.882 177.300 0.273 0.000 1.147 328 P CA 2.271 65.488 63.100 0.195 0.000 0.821 328 P CB 0.080 31.830 31.700 0.083 0.000 0.771 329 A N -1.669 121.423 122.820 0.454 0.000 2.579 329 A HA 0.187 4.508 4.320 0.000 0.000 0.273 329 A C 0.534 178.161 177.584 0.072 0.000 1.363 329 A CA 0.114 52.295 52.037 0.240 0.000 0.953 329 A CB -0.915 18.202 19.000 0.194 0.000 1.034 329 A HN 0.045 nan 8.150 nan 0.000 0.536 330 T N 0.540 115.167 114.554 0.122 0.000 2.869 330 T HA 0.396 4.746 4.350 0.000 0.000 0.295 330 T C -0.080 174.573 174.700 -0.080 0.000 0.987 330 T CA 0.090 62.196 62.100 0.010 0.000 1.109 330 T CB 1.370 70.326 68.868 0.146 0.000 0.932 330 T HN 0.041 nan 8.240 nan 0.000 0.518 331 V N 3.391 123.153 119.914 -0.254 0.000 2.347 331 V HA 0.263 4.383 4.120 0.000 0.000 0.280 331 V C 0.183 176.158 176.094 -0.199 0.000 1.021 331 V CA -0.905 61.169 62.300 -0.376 0.000 0.847 331 V CB 0.901 32.213 31.823 -0.851 0.000 0.990 331 V HN 1.039 nan 8.190 nan 0.000 0.444 332 C N 5.091 124.337 119.300 -0.090 0.000 2.388 332 C HA 0.446 4.906 4.460 0.000 0.000 0.362 332 C C 0.493 175.448 174.990 -0.059 0.000 1.266 332 C CA -0.919 58.065 59.018 -0.056 0.000 2.028 332 C CB 0.483 28.268 27.740 0.075 0.000 2.440 332 C HN 0.889 nan 8.230 nan 0.000 0.547 333 K N 3.032 123.382 120.400 -0.084 0.000 2.227 333 K HA 0.593 4.913 4.320 0.000 0.000 0.280 333 K C -1.100 175.364 176.600 -0.227 0.000 1.041 333 K CA -0.230 55.892 56.287 -0.274 0.000 0.905 333 K CB 0.436 32.860 32.500 -0.127 0.000 1.068 333 K HN 0.694 nan 8.250 nan 0.000 0.470 334 I N 7.593 127.980 120.570 -0.306 0.000 2.371 334 I HA 0.265 4.435 4.170 0.000 0.000 0.282 334 I C -2.201 173.819 176.117 -0.161 0.000 1.031 334 I CA -2.623 58.589 61.300 -0.146 0.000 1.180 334 I CB 1.514 39.470 38.000 -0.074 0.000 1.336 334 I HN 0.479 nan 8.210 nan 0.000 0.467 335 P HA 0.199 nan 4.420 nan 0.000 0.273 335 P C -2.536 174.755 177.300 -0.014 0.000 1.250 335 P CA -1.371 61.694 63.100 -0.058 0.000 0.793 335 P CB -0.200 31.486 31.700 -0.023 0.000 1.011 336 P HA 0.069 nan 4.420 nan 0.000 0.264 336 P C 0.936 178.261 177.300 0.043 0.000 1.193 336 P CA 1.419 64.542 63.100 0.039 0.000 0.763 336 P CB -0.117 31.612 31.700 0.049 0.000 0.810 337 G N 1.383 110.217 108.800 0.056 0.000 2.299 337 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 337 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 337 G C 0.459 175.394 174.900 0.059 0.000 1.027 337 G CA 0.000 45.135 45.100 0.057 0.000 0.619 337 G HN 0.623 nan 8.290 nan 0.000 0.513 338 C N 1.172 120.503 119.300 0.052 0.000 2.470 338 C HA 0.730 5.190 4.460 0.000 0.000 0.350 338 C C 0.659 175.701 174.990 0.087 0.000 1.341 338 C CA 0.408 59.460 59.018 0.058 0.000 2.440 338 C CB 0.639 28.402 27.740 0.038 0.000 2.295 338 C HN 1.095 nan 8.230 nan 0.000 0.645 339 N N -0.753 118.012 118.700 0.107 0.000 3.020 339 N HA 0.770 5.510 4.740 0.000 0.000 0.248 339 N C -1.568 174.055 175.510 0.189 0.000 1.480 339 N CA -0.784 52.364 53.050 0.164 0.000 0.874 339 N CB 1.083 39.685 38.487 0.192 0.000 1.433 339 N HN 0.634 nan 8.380 nan 0.000 0.530 340 L N -1.338 120.037 121.223 0.253 0.000 2.612 340 L HA 0.503 4.843 4.340 0.000 0.000 0.256 340 L C -1.443 175.554 176.870 0.213 0.000 0.949 340 L CA -0.594 54.389 54.840 0.238 0.000 0.867 340 L CB 2.139 44.311 42.059 0.189 0.000 1.417 340 L HN 0.791 nan 8.230 nan 0.000 0.414 341 K N 4.277 124.729 120.400 0.086 0.000 2.262 341 K HA 0.302 4.622 4.320 0.000 0.000 0.288 341 K C 1.022 177.550 176.600 -0.121 0.000 1.090 341 K CA -0.012 56.077 56.287 -0.330 0.000 0.918 341 K CB 0.224 32.507 32.500 -0.363 0.000 1.139 341 K HN 0.734 nan 8.250 nan 0.000 0.462 342 I N 1.692 122.227 120.570 -0.058 0.000 3.030 342 I HA 0.236 4.406 4.170 0.000 0.000 0.270 342 I C -0.167 176.037 176.117 0.144 0.000 1.211 342 I CA 0.037 61.384 61.300 0.078 0.000 1.479 342 I CB 0.115 38.202 38.000 0.144 0.000 1.105 342 I HN 0.341 nan 8.210 nan 0.000 0.447 343 F N 1.730 121.615 119.950 -0.109 0.000 2.631 343 F HA 0.534 5.061 4.527 0.000 0.000 0.308 343 F C -1.574 174.180 175.800 -0.077 0.000 1.097 343 F CA -0.980 56.983 58.000 -0.062 0.000 0.952 343 F CB 1.635 40.636 39.000 0.001 0.000 1.307 343 F HN -0.092 nan 8.300 nan 0.000 0.450 344 N N 4.119 122.303 118.700 -0.860 0.000 2.430 344 N HA 0.216 4.957 4.740 0.000 0.000 0.290 344 N C -0.617 174.462 175.510 -0.719 0.000 1.063 344 N CA -0.335 52.395 53.050 -0.533 0.000 0.883 344 N CB 1.438 39.720 38.487 -0.342 0.000 1.465 344 N HN 0.716 nan 8.380 nan 0.000 0.493 345 N N 1.812 120.405 118.700 -0.178 0.000 2.039 345 N HA -0.127 4.613 4.740 0.000 0.000 0.193 345 N C 1.273 176.851 175.510 0.112 0.000 1.044 345 N CA 1.270 54.404 53.050 0.140 0.000 0.847 345 N CB 0.039 38.742 38.487 0.360 0.000 1.030 345 N HN 0.641 nan 8.380 nan 0.000 0.422 346 Q N 1.259 121.080 119.800 0.034 0.000 2.112 346 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 346 Q C 1.855 177.835 176.000 -0.032 0.000 0.987 346 Q CA 1.253 57.059 55.803 0.005 0.000 0.858 346 Q CB -0.325 28.401 28.738 -0.021 0.000 0.905 346 Q HN 0.548 nan 8.270 nan 0.000 0.420 347 E N -0.448 119.701 120.200 -0.085 0.000 2.038 347 E HA -0.195 4.155 4.350 0.000 0.000 0.195 347 E C 1.781 178.343 176.600 -0.063 0.000 1.000 347 E CA 1.142 57.479 56.400 -0.105 0.000 0.803 347 E CB -0.301 29.294 29.700 -0.174 0.000 0.750 347 E HN 0.245 nan 8.360 nan 0.000 0.448 348 F N 1.587 121.430 119.950 -0.178 0.000 2.069 348 F HA -0.216 4.311 4.527 0.000 0.000 0.298 348 F C 2.245 178.071 175.800 0.044 0.000 1.113 348 F CA 1.557 59.533 58.000 -0.040 0.000 1.214 348 F CB -0.693 38.357 39.000 0.084 0.000 0.978 348 F HN -0.040 nan 8.300 nan 0.000 0.474 349 A N 0.520 123.290 122.820 -0.085 0.000 1.927 349 A HA -0.183 4.137 4.320 0.000 0.000 0.220 349 A C 2.436 179.898 177.584 -0.203 0.000 1.185 349 A CA 2.378 54.325 52.037 -0.149 0.000 0.639 349 A CB -1.679 17.322 19.000 0.001 0.000 0.820 349 A HN 0.594 nan 8.150 nan 0.000 0.451 350 A N -0.775 121.956 122.820 -0.148 0.000 1.898 350 A HA 0.030 4.350 4.320 0.000 0.000 0.216 350 A C 2.097 179.590 177.584 -0.151 0.000 1.181 350 A CA 1.639 53.602 52.037 -0.125 0.000 0.620 350 A CB -0.559 18.387 19.000 -0.091 0.000 0.819 350 A HN 0.811 nan 8.150 nan 0.000 0.442 351 L N -0.663 120.445 121.223 -0.190 0.000 2.131 351 L HA -0.072 4.269 4.340 0.000 0.000 0.210 351 L C 2.099 178.833 176.870 -0.226 0.000 1.092 351 L CA 1.849 56.584 54.840 -0.175 0.000 0.759 351 L CB -0.618 41.358 42.059 -0.138 0.000 0.903 351 L HN 0.343 nan 8.230 nan 0.000 0.435 352 L N -0.347 120.651 121.223 -0.375 0.000 2.156 352 L HA 0.047 4.387 4.340 0.000 0.000 0.208 352 L C 2.394 179.165 176.870 -0.165 0.000 1.095 352 L CA 1.821 56.465 54.840 -0.326 0.000 0.770 352 L CB -0.924 40.865 42.059 -0.450 0.000 0.914 352 L HN 0.253 nan 8.230 nan 0.000 0.439 353 A N -0.161 122.572 122.820 -0.145 0.000 1.854 353 A HA -0.208 4.112 4.320 0.000 0.000 0.214 353 A C 2.049 179.594 177.584 -0.066 0.000 1.192 353 A CA 1.377 53.360 52.037 -0.089 0.000 0.611 353 A CB -0.696 18.255 19.000 -0.083 0.000 0.832 353 A HN 0.711 nan 8.150 nan 0.000 0.442 354 Q N -0.516 119.242 119.800 -0.069 0.000 2.466 354 Q HA 0.150 4.490 4.340 0.000 0.000 0.210 354 Q C 1.104 177.080 176.000 -0.040 0.000 0.961 354 Q CA 1.049 56.823 55.803 -0.048 0.000 0.953 354 Q CB -0.079 28.631 28.738 -0.047 0.000 1.011 354 Q HN 0.425 nan 8.270 nan 0.000 0.516 355 S N 0.726 116.397 115.700 -0.048 0.000 2.483 355 S HA -0.031 4.439 4.470 0.000 0.000 0.221 355 S C 1.954 176.546 174.600 -0.013 0.000 1.030 355 S CA 0.601 58.782 58.200 -0.032 0.000 0.925 355 S CB 0.259 63.431 63.200 -0.047 0.000 0.795 355 S HN 0.488 nan 8.310 nan 0.000 0.511 356 V N 2.002 121.908 119.914 -0.014 0.000 2.453 356 V HA -0.238 3.882 4.120 0.000 0.000 0.252 356 V C 1.249 177.354 176.094 0.019 0.000 1.068 356 V CA 2.067 64.373 62.300 0.009 0.000 1.070 356 V CB -1.299 30.528 31.823 0.006 0.000 0.664 356 V HN 0.472 nan 8.190 nan 0.000 0.461 357 N N 0.065 118.769 118.700 0.007 0.000 2.550 357 N HA -0.074 4.666 4.740 0.000 0.000 0.186 357 N C 1.715 177.235 175.510 0.016 0.000 1.110 357 N CA 0.967 54.023 53.050 0.010 0.000 0.912 357 N CB -0.128 38.359 38.487 -0.000 0.000 0.968 357 N HN 0.679 nan 8.380 nan 0.000 0.448 358 Q N -0.024 119.787 119.800 0.019 0.000 2.319 358 Q HA 0.223 4.563 4.340 0.000 0.000 0.209 358 Q C 0.509 176.536 176.000 0.045 0.000 0.884 358 Q CA -0.099 55.719 55.803 0.025 0.000 0.938 358 Q CB 1.265 30.013 28.738 0.017 0.000 1.098 358 Q HN 0.289 nan 8.270 nan 0.000 0.517 359 G N 0.319 109.156 108.800 0.062 0.000 2.541 359 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 359 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 359 G C -0.258 174.731 174.900 0.149 0.000 1.286 359 G CA -0.426 44.738 45.100 0.107 0.000 0.894 359 G HN 0.150 nan 8.290 nan 0.000 0.575 360 F N 1.281 121.258 119.950 0.044 0.000 2.027 360 F HA -0.202 4.325 4.527 0.000 0.000 0.297 360 F C 2.908 178.763 175.800 0.091 0.000 1.129 360 F CA 3.120 61.160 58.000 0.068 0.000 1.195 360 F CB -0.180 38.852 39.000 0.054 0.000 0.960 360 F HN 0.883 nan 8.300 nan 0.000 0.485 361 E N 0.755 121.064 120.200 0.181 0.000 2.110 361 E HA -0.408 3.942 4.350 0.000 0.000 0.225 361 E C 2.190 178.807 176.600 0.027 0.000 1.063 361 E CA 1.640 58.086 56.400 0.076 0.000 0.906 361 E CB -1.340 28.410 29.700 0.083 0.000 0.795 361 E HN 0.462 nan 8.360 nan 0.000 0.479 362 A N 1.115 123.954 122.820 0.032 0.000 1.927 362 A HA -0.197 4.123 4.320 0.000 0.000 0.220 362 A C 2.607 180.191 177.584 -0.000 0.000 1.185 362 A CA 2.255 54.304 52.037 0.021 0.000 0.639 362 A CB -0.936 18.075 19.000 0.019 0.000 0.820 362 A HN 0.241 nan 8.150 nan 0.000 0.451 363 V N -1.892 117.995 119.914 -0.045 0.000 2.283 363 V HA -0.234 3.886 4.120 0.000 0.000 0.243 363 V C 2.293 178.327 176.094 -0.100 0.000 1.039 363 V CA 1.867 64.119 62.300 -0.079 0.000 1.016 363 V CB -1.114 30.640 31.823 -0.115 0.000 0.650 363 V HN 0.680 nan 8.190 nan 0.000 0.449 364 Y N 1.437 121.528 120.300 -0.349 0.000 2.139 364 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 364 Y C 2.521 178.348 175.900 -0.122 0.000 1.179 364 Y CA 2.018 59.933 58.100 -0.309 0.000 1.161 364 Y CB -0.246 37.983 38.460 -0.385 0.000 0.970 364 Y HN 0.338 nan 8.280 nan 0.000 0.511 365 Q N -0.236 119.650 119.800 0.145 0.000 2.515 365 Q HA -0.039 4.301 4.340 0.000 0.000 0.212 365 Q C 1.478 177.512 176.000 0.056 0.000 0.970 365 Q CA 0.492 56.367 55.803 0.120 0.000 0.941 365 Q CB -0.078 28.730 28.738 0.117 0.000 0.998 365 Q HN 0.532 nan 8.270 nan 0.000 0.518 366 L N 0.806 122.051 121.223 0.037 0.000 2.645 366 L HA -0.019 4.321 4.340 0.000 0.000 0.235 366 L C 1.910 178.845 176.870 0.108 0.000 1.150 366 L CA 0.432 55.347 54.840 0.125 0.000 0.911 366 L CB -0.172 41.982 42.059 0.159 0.000 1.077 366 L HN 0.285 nan 8.230 nan 0.000 0.438 367 T N -4.158 110.372 114.554 -0.040 0.000 2.978 367 T HA -0.082 4.268 4.350 0.000 0.000 0.262 367 T C 1.922 176.565 174.700 -0.096 0.000 1.063 367 T CA 0.243 62.264 62.100 -0.132 0.000 1.140 367 T CB -0.081 68.629 68.868 -0.263 0.000 0.886 367 T HN 0.243 nan 8.240 nan 0.000 0.470 368 R N 0.231 120.720 120.500 -0.017 0.000 2.237 368 R HA 0.206 4.546 4.340 0.000 0.000 0.219 368 R C 2.254 178.579 176.300 0.042 0.000 1.080 368 R CA 0.810 56.924 56.100 0.023 0.000 0.995 368 R CB -0.295 30.041 30.300 0.060 0.000 0.875 368 R HN 0.304 nan 8.270 nan 0.000 0.462 369 M N -0.603 119.036 119.600 0.064 0.000 2.349 369 M HA -0.079 4.401 4.480 0.000 0.000 0.266 369 M C 1.712 177.981 176.300 -0.052 0.000 1.076 369 M CA 1.013 56.380 55.300 0.111 0.000 1.126 369 M CB -0.232 32.553 32.600 0.309 0.000 1.392 369 M HN 0.212 nan 8.290 nan 0.000 0.440 370 C N 0.880 120.056 119.300 -0.206 0.000 2.576 370 C HA 0.056 4.516 4.460 0.000 0.000 0.267 370 C C 1.559 176.391 174.990 -0.264 0.000 1.364 370 C CA 0.213 58.994 59.018 -0.395 0.000 1.723 370 C CB -1.417 26.076 27.740 -0.412 0.000 1.778 370 C HN 0.544 nan 8.230 nan 0.000 0.572 371 T N -0.727 113.769 114.554 -0.098 0.000 2.841 371 T HA 0.757 5.107 4.350 0.000 0.000 0.283 371 T C -0.965 173.775 174.700 0.066 0.000 1.000 371 T CA -0.421 61.711 62.100 0.054 0.000 0.977 371 T CB 1.278 70.254 68.868 0.181 0.000 0.979 371 T HN 0.192 nan 8.240 nan 0.000 0.446 372 I N 2.325 122.945 120.570 0.083 0.000 2.545 372 I HA 0.534 4.704 4.170 0.000 0.000 0.292 372 I C -0.049 176.153 176.117 0.142 0.000 1.040 372 I CA -1.128 60.238 61.300 0.111 0.000 1.068 372 I CB 2.459 40.516 38.000 0.095 0.000 1.251 372 I HN 0.536 nan 8.210 nan 0.000 0.424 373 R N 6.138 126.753 120.500 0.191 0.000 2.494 373 R HA 0.752 5.092 4.340 0.000 0.000 0.305 373 R C -1.142 175.345 176.300 0.312 0.000 0.959 373 R CA -0.604 55.632 56.100 0.227 0.000 0.864 373 R CB 2.260 32.653 30.300 0.154 0.000 1.159 373 R HN 0.534 nan 8.270 nan 0.000 0.446 374 M N 0.842 120.586 119.600 0.240 0.000 2.530 374 M HA 0.391 4.871 4.480 0.000 0.000 0.307 374 M C -0.540 175.846 176.300 0.144 0.000 1.161 374 M CA -0.731 54.683 55.300 0.190 0.000 0.903 374 M CB 2.553 35.138 32.600 -0.025 0.000 1.711 374 M HN 0.452 nan 8.290 nan 0.000 0.451 375 S N 1.433 117.275 115.700 0.237 0.000 2.513 375 S HA 0.772 5.242 4.470 0.000 0.000 0.299 375 S C -1.456 173.236 174.600 0.154 0.000 1.087 375 S CA -0.608 57.737 58.200 0.241 0.000 1.012 375 S CB 0.782 64.212 63.200 0.383 0.000 1.044 375 S HN 0.460 nan 8.310 nan 0.000 0.485 376 F N 4.187 124.302 119.950 0.275 0.000 2.408 376 F HA 0.463 4.990 4.527 0.000 0.000 0.344 376 F C 1.359 177.288 175.800 0.216 0.000 1.112 376 F CA -0.217 57.913 58.000 0.216 0.000 1.096 376 F CB 1.410 40.489 39.000 0.131 0.000 1.129 376 F HN 0.491 nan 8.300 nan 0.000 0.486 377 V N -0.624 119.546 119.914 0.425 0.000 0.421 377 V HA -0.364 3.756 4.120 0.000 0.000 0.092 377 V C 0.059 176.318 176.094 0.275 0.000 2.633 377 V CA 1.493 63.980 62.300 0.312 0.000 3.758 377 V CB -1.395 30.556 31.823 0.213 0.000 1.024 377 V HN 0.736 nan 8.190 nan 0.000 1.077 378 K N 1.632 122.119 120.400 0.146 0.000 2.274 378 K HA 0.661 4.981 4.320 0.000 0.000 0.262 378 K C 0.225 176.395 176.600 -0.716 0.000 0.961 378 K CA 0.514 56.690 56.287 -0.185 0.000 0.833 378 K CB 1.758 34.185 32.500 -0.121 0.000 1.102 378 K HN 0.525 nan 8.250 nan 0.000 0.436 379 G N 1.785 109.524 108.800 -1.768 0.000 2.504 379 G HA2 0.517 4.477 3.960 0.000 0.000 0.288 379 G HA3 0.517 4.477 3.960 0.000 0.000 0.288 379 G C -0.913 173.210 174.900 -1.295 0.000 1.182 379 G CA -0.612 42.883 45.100 -2.675 0.000 0.894 379 G HN 0.722 nan 8.290 nan 0.000 0.521 380 W N -0.544 120.231 121.300 -0.876 0.000 3.039 380 W HA 0.742 5.402 4.660 0.000 0.000 0.354 380 W C 0.369 176.843 176.519 -0.075 0.000 1.206 380 W CA -0.538 56.599 57.345 -0.347 0.000 1.134 380 W CB 0.581 29.853 29.460 -0.313 0.000 1.493 380 W HN 1.746 nan 8.180 nan 0.000 0.591 381 G N 0.559 109.360 108.800 0.001 0.000 2.660 381 G HA2 0.334 4.295 3.960 0.000 0.000 0.215 381 G HA3 0.334 4.295 3.960 0.000 0.000 0.215 381 G C 0.131 174.996 174.900 -0.059 0.000 1.345 381 G CA 0.186 45.209 45.100 -0.130 0.000 0.877 381 G HN 1.994 nan 8.290 nan 0.000 0.549 382 A N -0.306 122.439 122.820 -0.124 0.000 2.567 382 A HA 0.463 4.784 4.320 0.000 0.000 0.236 382 A C 1.648 179.137 177.584 -0.158 0.000 1.088 382 A CA 2.214 54.174 52.037 -0.129 0.000 0.776 382 A CB -0.245 18.660 19.000 -0.158 0.000 1.033 382 A HN 2.154 nan 8.150 nan 0.000 0.513 383 E N -3.041 117.022 120.200 -0.227 0.000 4.278 383 E HA -0.278 4.072 4.350 0.000 0.000 0.339 383 E C -0.558 175.645 176.600 -0.660 0.000 0.624 383 E CA 2.148 58.289 56.400 -0.431 0.000 1.405 383 E CB -1.906 27.476 29.700 -0.530 0.000 1.797 383 E HN 0.690 nan 8.360 nan 0.000 0.400 384 Y N 0.324 120.554 120.300 -0.116 0.000 2.659 384 Y HA 0.429 4.979 4.550 0.000 0.000 0.333 384 Y C 1.970 177.826 175.900 -0.073 0.000 1.064 384 Y CA -0.413 57.625 58.100 -0.104 0.000 1.141 384 Y CB 0.609 38.981 38.460 -0.146 0.000 1.316 384 Y HN -0.093 nan 8.280 nan 0.000 0.509 385 R N -0.023 120.548 120.500 0.118 0.000 2.112 385 R HA 0.235 4.575 4.340 0.000 0.000 0.216 385 R C -0.127 176.204 176.300 0.051 0.000 1.080 385 R CA 0.315 56.444 56.100 0.050 0.000 0.996 385 R CB -0.076 30.243 30.300 0.032 0.000 0.902 385 R HN 0.407 nan 8.270 nan 0.000 0.449 386 R N 2.027 122.568 120.500 0.069 0.000 2.370 386 R HA 0.053 4.393 4.340 0.000 0.000 0.309 386 R C 0.360 176.721 176.300 0.101 0.000 1.059 386 R CA -0.076 56.049 56.100 0.042 0.000 0.981 386 R CB 0.805 31.106 30.300 0.002 0.000 0.972 386 R HN 0.297 nan 8.270 nan 0.000 0.437 387 Q N 0.561 120.403 119.800 0.070 0.000 2.378 387 Q HA 0.035 4.375 4.340 0.000 0.000 0.216 387 Q C 0.383 176.483 176.000 0.168 0.000 0.892 387 Q CA 0.667 56.534 55.803 0.106 0.000 0.931 387 Q CB 1.130 29.891 28.738 0.038 0.000 1.086 387 Q HN 0.664 nan 8.270 nan 0.000 0.528 388 T N -2.987 111.575 114.554 0.014 0.000 2.885 388 T HA 0.389 4.739 4.350 0.000 0.000 0.285 388 T C 0.878 175.172 174.700 -0.677 0.000 1.019 388 T CA -0.628 61.355 62.100 -0.195 0.000 1.010 388 T CB 2.244 70.993 68.868 -0.198 0.000 1.022 388 T HN -0.182 nan 8.240 nan 0.000 0.466 389 V N 2.166 121.321 119.914 -1.264 0.000 2.759 389 V HA -0.110 4.010 4.120 0.000 0.000 0.256 389 V C 2.378 177.528 176.094 -1.573 0.000 1.080 389 V CA 2.513 63.594 62.300 -2.032 0.000 1.101 389 V CB -1.189 29.200 31.823 -2.390 0.000 0.698 389 V HN 1.160 nan 8.190 nan 0.000 0.477 390 T N -2.816 111.148 114.554 -0.983 0.000 3.163 390 T HA -0.035 4.315 4.350 0.000 0.000 0.260 390 T C 1.652 176.209 174.700 -0.238 0.000 1.156 390 T CA 1.165 62.997 62.100 -0.448 0.000 1.072 390 T CB -0.167 68.574 68.868 -0.213 0.000 0.937 390 T HN 0.496 nan 8.240 nan 0.000 0.528 391 S N 1.427 116.932 115.700 -0.325 0.000 2.503 391 S HA 0.088 4.558 4.470 0.000 0.000 0.217 391 S C 1.236 175.754 174.600 -0.138 0.000 0.999 391 S CA 0.124 58.222 58.200 -0.171 0.000 0.914 391 S CB -0.083 63.032 63.200 -0.141 0.000 0.782 391 S HN 0.855 nan 8.310 nan 0.000 0.520 392 T N 1.132 115.550 114.554 -0.225 0.000 2.913 392 T HA 0.258 4.608 4.350 0.000 0.000 0.297 392 T C -2.203 172.538 174.700 0.067 0.000 1.029 392 T CA -1.518 60.523 62.100 -0.099 0.000 1.104 392 T CB 0.963 69.733 68.868 -0.163 0.000 0.964 392 T HN -0.129 nan 8.240 nan 0.000 0.532 393 P HA 0.118 nan 4.420 nan 0.000 0.217 393 P C -0.128 177.254 177.300 0.136 0.000 1.150 393 P CA 0.334 63.490 63.100 0.094 0.000 0.832 393 P CB 0.195 31.937 31.700 0.070 0.000 0.787 394 C N 0.332 119.771 119.300 0.232 0.000 2.442 394 C HA 0.536 4.996 4.460 0.000 0.000 0.335 394 C C -0.830 174.459 174.990 0.497 0.000 1.134 394 C CA -0.728 58.471 59.018 0.301 0.000 1.344 394 C CB 0.238 28.192 27.740 0.356 0.000 1.956 394 C HN 0.377 nan 8.230 nan 0.000 0.438 395 W N 4.215 125.604 121.300 0.148 0.000 3.118 395 W HA 0.851 5.511 4.660 0.000 0.000 0.328 395 W C -1.442 175.172 176.519 0.160 0.000 1.239 395 W CA -1.180 56.218 57.345 0.089 0.000 1.176 395 W CB 0.660 30.009 29.460 -0.186 0.000 1.433 395 W HN 0.600 nan 8.180 nan 0.000 0.562 396 I N -0.570 120.186 120.570 0.310 0.000 3.108 396 I HA 0.749 4.919 4.170 0.000 0.000 0.312 396 I C -1.437 174.811 176.117 0.218 0.000 1.095 396 I CA -1.091 60.319 61.300 0.183 0.000 1.000 396 I CB 2.349 40.499 38.000 0.250 0.000 1.229 396 I HN 0.646 nan 8.210 nan 0.000 0.454 397 E N 2.560 122.830 120.200 0.117 0.000 2.246 397 E HA 0.566 4.916 4.350 0.000 0.000 0.266 397 E C -2.058 174.527 176.600 -0.024 0.000 0.880 397 E CA -0.656 55.794 56.400 0.083 0.000 0.762 397 E CB 2.183 31.910 29.700 0.046 0.000 1.180 397 E HN 0.564 nan 8.360 nan 0.000 0.416 398 L N 3.640 124.866 121.223 0.006 0.000 2.334 398 L HA 0.443 4.783 4.340 0.000 0.000 0.275 398 L C -0.410 176.482 176.870 0.037 0.000 1.036 398 L CA -0.336 54.480 54.840 -0.040 0.000 0.807 398 L CB 1.500 43.549 42.059 -0.016 0.000 1.231 398 L HN 0.578 nan 8.230 nan 0.000 0.438 399 H N 3.057 122.039 119.070 -0.146 0.000 2.658 399 H HA 0.467 5.024 4.556 0.000 0.000 0.337 399 H C -1.019 174.171 175.328 -0.230 0.000 1.009 399 H CA -0.841 55.104 56.048 -0.173 0.000 1.231 399 H CB 1.632 31.309 29.762 -0.141 0.000 1.508 399 H HN 0.366 nan 8.280 nan 0.000 0.517 400 L N 3.978 125.079 121.223 -0.202 0.000 2.268 400 L HA 0.106 4.446 4.340 0.000 0.000 0.289 400 L C 1.042 177.745 176.870 -0.279 0.000 1.064 400 L CA -0.534 54.130 54.840 -0.293 0.000 0.824 400 L CB 0.504 42.217 42.059 -0.577 0.000 1.202 400 L HN 0.675 nan 8.230 nan 0.000 0.433 401 N N 2.884 121.469 118.700 -0.191 0.000 2.120 401 N HA -0.137 4.604 4.740 0.000 0.000 0.188 401 N C 1.778 177.083 175.510 -0.343 0.000 1.024 401 N CA 1.400 54.332 53.050 -0.197 0.000 0.852 401 N CB -0.119 38.315 38.487 -0.089 0.000 1.003 401 N HN 0.789 nan 8.380 nan 0.000 0.424 402 G N 2.349 110.936 108.800 -0.355 0.000 2.587 402 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 402 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 402 G C -0.749 173.552 174.900 -0.997 0.000 1.240 402 G CA 0.880 45.557 45.100 -0.704 0.000 0.794 402 G HN 0.305 nan 8.290 nan 0.000 0.580 403 P HA -0.125 nan 4.420 nan 0.000 0.218 403 P C 2.121 179.312 177.300 -0.181 0.000 1.154 403 P CA 0.961 63.900 63.100 -0.269 0.000 0.872 403 P CB -0.158 31.184 31.700 -0.597 0.000 0.790 404 L N -1.184 119.860 121.223 -0.298 0.000 2.083 404 L HA -0.220 4.120 4.340 0.000 0.000 0.209 404 L C 2.762 179.556 176.870 -0.126 0.000 1.083 404 L CA 1.566 56.291 54.840 -0.193 0.000 0.752 404 L CB -0.754 41.165 42.059 -0.233 0.000 0.899 404 L HN 0.051 nan 8.230 nan 0.000 0.433 405 Q N -0.400 119.242 119.800 -0.264 0.000 2.079 405 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 405 Q C 2.205 178.294 176.000 0.149 0.000 0.974 405 Q CA 1.897 57.597 55.803 -0.170 0.000 0.840 405 Q CB -0.179 28.299 28.738 -0.434 0.000 0.898 405 Q HN 0.525 nan 8.270 nan 0.000 0.430 406 W N 0.375 121.756 121.300 0.135 0.000 2.388 406 W HA -0.132 4.528 4.660 0.000 0.000 0.294 406 W C 2.100 178.693 176.519 0.124 0.000 1.212 406 W CA -0.299 57.132 57.345 0.143 0.000 1.271 406 W CB -0.119 29.466 29.460 0.210 0.000 1.126 406 W HN 0.226 nan 8.180 nan 0.000 0.535 407 L N 0.863 122.304 121.223 0.362 0.000 2.017 407 L HA -0.253 4.087 4.340 0.000 0.000 0.208 407 L C 2.243 179.192 176.870 0.132 0.000 1.073 407 L CA 2.253 57.228 54.840 0.224 0.000 0.745 407 L CB -0.759 41.417 42.059 0.195 0.000 0.894 407 L HN -0.016 nan 8.230 nan 0.000 0.432 408 D N 0.006 120.469 120.400 0.106 0.000 2.127 408 D HA -0.290 4.350 4.640 0.000 0.000 0.190 408 D C 2.076 178.445 176.300 0.115 0.000 1.000 408 D CA 2.053 56.103 54.000 0.084 0.000 0.839 408 D CB 0.038 40.879 40.800 0.067 0.000 0.955 408 D HN 0.219 nan 8.370 nan 0.000 0.446 409 K N -0.459 120.032 120.400 0.152 0.000 2.059 409 K HA -0.155 4.165 4.320 0.000 0.000 0.212 409 K C 2.172 178.841 176.600 0.115 0.000 1.050 409 K CA 1.508 57.879 56.287 0.141 0.000 0.927 409 K CB -0.315 32.288 32.500 0.172 0.000 0.714 409 K HN 0.145 nan 8.250 nan 0.000 0.447 410 V N 1.395 121.377 119.914 0.112 0.000 3.041 410 V HA -0.114 4.006 4.120 0.000 0.000 0.260 410 V C 2.011 178.166 176.094 0.102 0.000 1.105 410 V CA 1.023 63.376 62.300 0.088 0.000 1.125 410 V CB -0.288 31.573 31.823 0.063 0.000 0.730 410 V HN 0.282 nan 8.190 nan 0.000 0.479 411 L N 0.520 121.808 121.223 0.107 0.000 2.068 411 L HA -0.086 4.254 4.340 0.000 0.000 0.204 411 L C 2.732 179.753 176.870 0.252 0.000 1.076 411 L CA 1.870 56.801 54.840 0.151 0.000 0.753 411 L CB -0.729 41.381 42.059 0.086 0.000 0.910 411 L HN 0.540 nan 8.230 nan 0.000 0.439 412 T N -3.114 111.546 114.554 0.176 0.000 3.093 412 T HA -0.219 4.131 4.350 0.000 0.000 0.270 412 T C 1.270 176.048 174.700 0.131 0.000 1.170 412 T CA 1.169 63.360 62.100 0.151 0.000 1.072 412 T CB -0.176 68.757 68.868 0.109 0.000 0.863 412 T HN 0.478 nan 8.240 nan 0.000 0.562 413 Q N -1.055 118.832 119.800 0.146 0.000 2.179 413 Q HA 0.366 4.706 4.340 0.000 0.000 0.244 413 Q C 1.214 177.295 176.000 0.134 0.000 0.808 413 Q CA -0.332 55.538 55.803 0.112 0.000 0.955 413 Q CB 0.375 29.164 28.738 0.086 0.000 1.141 413 Q HN 0.362 nan 8.270 nan 0.000 0.485 414 M N 1.070 120.806 119.600 0.227 0.000 2.747 414 M HA 0.086 4.566 4.480 0.000 0.000 0.221 414 M C 0.927 177.358 176.300 0.219 0.000 1.107 414 M CA 0.956 56.433 55.300 0.295 0.000 1.031 414 M CB -1.388 31.507 32.600 0.491 0.000 1.727 414 M HN 0.370 nan 8.290 nan 0.000 0.517 415 G N 1.012 109.851 108.800 0.065 0.000 2.547 415 G HA2 -0.265 3.695 3.960 0.000 0.000 0.271 415 G HA3 -0.265 3.695 3.960 0.000 0.000 0.271 415 G C -0.056 174.622 174.900 -0.371 0.000 1.209 415 G CA 0.283 45.334 45.100 -0.082 0.000 0.959 415 G HN 0.724 nan 8.290 nan 0.000 0.563 416 S N -0.347 115.104 115.700 -0.415 0.000 2.697 416 S HA 0.815 5.285 4.470 0.000 0.000 0.289 416 S C -3.215 171.118 174.600 -0.444 0.000 1.149 416 S CA -0.302 57.494 58.200 -0.673 0.000 0.850 416 S CB 1.879 64.854 63.200 -0.376 0.000 1.151 416 S HN 0.762 nan 8.310 nan 0.000 0.491 417 P HA 0.384 nan 4.420 nan 0.000 0.276 417 P C 0.405 177.664 177.300 -0.070 0.000 1.230 417 P CA -0.342 62.700 63.100 -0.096 0.000 0.776 417 P CB 1.196 32.876 31.700 -0.033 0.000 0.888 418 S N 2.154 117.839 115.700 -0.025 0.000 2.335 418 S HA -0.032 4.439 4.470 0.000 0.000 0.217 418 S C 0.906 175.495 174.600 -0.018 0.000 1.032 418 S CA 0.404 58.591 58.200 -0.022 0.000 0.985 418 S CB -0.237 62.960 63.200 -0.005 0.000 0.896 418 S HN 0.308 nan 8.310 nan 0.000 0.445 419 I N 3.735 124.301 120.570 -0.008 0.000 2.725 419 I HA 0.221 4.391 4.170 0.000 0.000 0.296 419 I C 0.768 176.876 176.117 -0.014 0.000 1.155 419 I CA -0.353 60.943 61.300 -0.007 0.000 1.450 419 I CB -1.931 36.068 38.000 -0.001 0.000 1.478 419 I HN 0.339 nan 8.210 nan 0.000 0.642 420 R N 3.328 123.817 120.500 -0.018 0.000 2.919 420 R HA 0.113 4.453 4.340 0.000 0.000 0.271 420 R C 0.012 176.302 176.300 -0.016 0.000 0.995 420 R CA 0.421 56.509 56.100 -0.021 0.000 1.158 420 R CB 0.239 30.528 30.300 -0.019 0.000 1.071 420 R HN 0.801 nan 8.270 nan 0.000 0.476 421 C N 2.784 122.074 119.300 -0.017 0.000 2.397 421 C HA 0.457 4.917 4.460 0.000 0.000 0.325 421 C C 0.279 175.263 174.990 -0.009 0.000 1.201 421 C CA -0.246 58.765 59.018 -0.012 0.000 1.377 421 C CB 0.279 28.011 27.740 -0.013 0.000 2.038 421 C HN 1.000 nan 8.230 nan 0.000 0.457 424 V N 0.000 119.915 119.914 0.001 0.000 2.409 424 V HA 0.000 4.120 4.120 0.000 0.000 0.244 424 V CA 0.000 62.301 62.300 0.002 0.000 1.235 424 V CB 0.000 31.824 31.823 0.001 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556