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 1npz_1_B DATA FIRST_RESID 251 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVTLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 251 L HA 0.000 nan 4.340 nan 0.000 0.249 251 L C 0.000 176.905 176.870 0.058 0.000 1.165 251 L CA 0.000 54.874 54.840 0.057 0.000 0.813 251 L CB 0.000 42.099 42.059 0.068 0.000 0.961 252 P HA 0.179 nan 4.420 nan 0.000 0.272 252 P C -0.412 176.948 177.300 0.099 0.000 1.230 252 P CA -0.268 62.849 63.100 0.028 0.000 0.788 252 P CB 1.140 32.807 31.700 -0.055 0.000 0.949 253 D N -0.744 119.677 120.400 0.035 0.000 2.269 253 D HA -0.031 4.611 4.640 0.004 0.000 0.208 253 D C 0.689 177.040 176.300 0.086 0.000 0.963 253 D CA 1.089 55.118 54.000 0.049 0.000 0.864 253 D CB 0.191 40.981 40.800 -0.016 0.000 0.936 253 D HN 0.537 nan 8.370 nan 0.000 0.505 254 S N -0.700 114.961 115.700 -0.065 0.000 2.537 254 S HA 0.560 5.033 4.470 0.004 0.000 0.271 254 S C -0.862 173.424 174.600 -0.523 0.000 1.148 254 S CA -0.921 57.100 58.200 -0.297 0.000 0.868 254 S CB 2.158 65.247 63.200 -0.185 0.000 1.115 254 S HN -0.016 nan 8.310 nan 0.000 0.461 255 V N -1.004 118.427 119.914 -0.805 0.000 2.888 255 V HA 0.893 5.015 4.120 0.004 0.000 0.309 255 V C -1.890 173.889 176.094 -0.526 0.000 1.114 255 V CA -0.526 61.343 62.300 -0.719 0.000 0.940 255 V CB 1.997 33.289 31.823 -0.885 0.000 1.021 255 V HN 1.054 nan 8.190 nan 0.000 0.426 256 D N 2.758 122.883 120.400 -0.458 0.000 2.336 256 D HA 0.332 4.975 4.640 0.004 0.000 0.248 256 D C 0.050 176.203 176.300 -0.246 0.000 1.326 256 D CA -0.381 53.470 54.000 -0.249 0.000 0.973 256 D CB 1.154 41.860 40.800 -0.157 0.000 1.255 256 D HN 0.700 nan 8.370 nan 0.000 0.558 257 W N 2.422 123.695 121.300 -0.045 0.000 2.468 257 W HA -0.022 4.640 4.660 0.003 0.000 0.262 257 W C 2.117 178.628 176.519 -0.013 0.000 1.241 257 W CA 0.143 57.475 57.345 -0.022 0.000 1.232 257 W CB 0.176 29.639 29.460 0.004 0.000 1.124 257 W HN 0.291 nan 8.180 nan 0.000 0.597 258 R N 0.192 120.780 120.500 0.148 0.000 2.115 258 R HA -0.114 4.229 4.340 0.004 0.000 0.230 258 R C 1.670 177.998 176.300 0.046 0.000 1.111 258 R CA 1.272 57.424 56.100 0.087 0.000 0.976 258 R CB -0.381 29.909 30.300 -0.015 0.000 0.870 258 R HN 0.310 nan 8.270 nan 0.000 0.445 259 E N 0.593 120.788 120.200 -0.008 0.000 2.338 259 E HA -0.125 4.227 4.350 0.004 0.000 0.197 259 E C 0.977 177.574 176.600 -0.004 0.000 1.007 259 E CA 0.804 57.185 56.400 -0.031 0.000 0.849 259 E CB 0.213 29.862 29.700 -0.085 0.000 0.774 259 E HN 0.267 nan 8.360 nan 0.000 0.506 260 K N -0.522 119.904 120.400 0.043 0.000 2.387 260 K HA 0.125 4.447 4.320 0.004 0.000 0.198 260 K C 0.770 177.448 176.600 0.129 0.000 1.022 260 K CA 0.451 56.792 56.287 0.090 0.000 1.128 260 K CB 1.103 33.693 32.500 0.150 0.000 0.853 260 K HN 0.155 nan 8.250 nan 0.000 0.523 261 G N 1.140 110.007 108.800 0.111 0.000 2.160 261 G HA2 -0.281 3.681 3.960 0.004 0.000 0.251 261 G HA3 -0.281 3.681 3.960 0.004 0.000 0.251 261 G C 0.624 175.592 174.900 0.114 0.000 1.008 261 G CA 0.242 45.400 45.100 0.098 0.000 0.724 261 G HN 0.423 nan 8.290 nan 0.000 0.514 262 C N 0.062 119.461 119.300 0.165 0.000 2.754 262 C HA 0.553 5.015 4.460 0.004 0.000 0.276 262 C C 0.983 176.034 174.990 0.102 0.000 1.264 262 C CA 0.013 59.106 59.018 0.125 0.000 1.700 262 C CB -0.795 27.030 27.740 0.143 0.000 1.885 262 C HN 0.420 nan 8.230 nan 0.000 0.607 263 V N 1.321 121.312 119.914 0.129 0.000 2.577 263 V HA 0.427 4.550 4.120 0.004 0.000 0.303 263 V C 0.412 176.581 176.094 0.125 0.000 1.042 263 V CA -0.342 62.040 62.300 0.136 0.000 0.872 263 V CB 1.788 33.734 31.823 0.205 0.000 0.998 263 V HN 0.411 nan 8.190 nan 0.000 0.423 264 T N 1.139 115.754 114.554 0.101 0.000 2.754 264 T HA 0.449 4.801 4.350 0.004 0.000 0.286 264 T C 0.107 174.864 174.700 0.095 0.000 0.997 264 T CA -0.671 61.480 62.100 0.085 0.000 0.982 264 T CB 0.627 69.531 68.868 0.060 0.000 1.027 264 T HN 0.687 nan 8.240 nan 0.000 0.529 265 E N 0.181 120.425 120.200 0.073 0.000 2.442 265 E HA 0.251 4.603 4.350 0.004 0.000 0.262 265 E C -0.196 176.412 176.600 0.013 0.000 1.004 265 E CA -0.507 55.933 56.400 0.067 0.000 0.928 265 E CB 0.411 30.133 29.700 0.036 0.000 0.937 265 E HN 0.359 nan 8.360 nan 0.000 0.446 266 V N 3.770 123.680 119.914 -0.007 0.000 2.763 266 V HA -0.044 4.078 4.120 0.004 0.000 0.306 266 V C 0.552 176.558 176.094 -0.147 0.000 1.059 266 V CA 0.333 62.562 62.300 -0.118 0.000 1.138 266 V CB 0.516 32.252 31.823 -0.145 0.000 0.940 266 V HN 0.545 nan 8.190 nan 0.000 0.489 267 K N 3.276 123.520 120.400 -0.261 0.000 2.132 267 K HA 0.409 4.731 4.320 0.004 0.000 0.241 267 K C -0.871 175.508 176.600 -0.368 0.000 1.000 267 K CA -0.665 55.408 56.287 -0.356 0.000 0.911 267 K CB 1.337 33.480 32.500 -0.595 0.000 1.093 267 K HN 0.590 nan 8.250 nan 0.000 0.460 268 Y N 1.921 121.956 120.300 -0.441 0.000 2.338 268 Y HA 0.084 4.636 4.550 0.004 0.000 0.328 268 Y C 1.193 176.931 175.900 -0.270 0.000 0.965 268 Y CA -0.406 57.533 58.100 -0.270 0.000 1.208 268 Y CB 1.016 39.414 38.460 -0.104 0.000 1.132 268 Y HN 0.601 nan 8.280 nan 0.000 0.469 269 Q N 4.413 123.810 119.800 -0.672 0.000 2.378 269 Q HA 0.277 4.620 4.340 0.004 0.000 0.205 269 Q C 1.163 177.022 176.000 -0.235 0.000 0.954 269 Q CA 0.668 56.272 55.803 -0.332 0.000 0.901 269 Q CB 0.157 28.832 28.738 -0.104 0.000 0.981 269 Q HN 0.933 nan 8.270 nan 0.000 0.483 270 G N 1.219 109.450 108.800 -0.949 0.000 2.575 270 G HA2 -0.312 3.650 3.960 0.004 0.000 0.267 270 G HA3 -0.312 3.650 3.960 0.004 0.000 0.267 270 G C -0.099 174.642 174.900 -0.266 0.000 1.264 270 G CA 0.042 44.781 45.100 -0.603 0.000 0.935 270 G HN 0.357 nan 8.290 nan 0.000 0.568 271 S N -0.101 115.531 115.700 -0.113 0.000 2.994 271 S HA 0.420 4.893 4.470 0.004 0.000 0.247 271 S C 0.048 174.622 174.600 -0.044 0.000 1.323 271 S CA 0.534 58.685 58.200 -0.082 0.000 1.246 271 S CB -0.465 62.705 63.200 -0.049 0.000 0.994 271 S HN 1.216 nan 8.310 nan 0.000 0.484 272 c N 0.839 119.431 118.600 -0.012 0.000 2.481 272 c HA 0.706 5.278 4.570 0.004 0.000 0.324 272 c C 0.988 175.129 174.090 0.085 0.000 1.170 272 c CA -0.680 55.678 56.329 0.049 0.000 1.361 272 c CB 0.330 42.898 42.510 0.096 0.000 1.977 272 c HN 0.564 nan 8.230 nan 0.000 0.459 273 G N 4.054 112.908 108.800 0.090 0.000 3.401 273 G HA2 0.439 4.401 3.960 0.004 0.000 0.251 273 G HA3 0.439 4.401 3.960 0.004 0.000 0.251 273 G C 0.758 175.790 174.900 0.219 0.000 0.960 273 G CA 0.478 45.658 45.100 0.133 0.000 1.900 273 G HN 1.407 nan 8.290 nan 0.000 0.645 274 A N 0.100 122.999 122.820 0.132 0.000 2.476 274 A HA 0.222 4.544 4.320 0.004 0.000 0.263 274 A C 2.206 179.676 177.584 -0.190 0.000 1.342 274 A CA 0.498 52.428 52.037 -0.178 0.000 0.926 274 A CB -0.937 17.966 19.000 -0.160 0.000 1.019 274 A HN 0.906 nan 8.150 nan 0.000 0.515 275 C N -1.055 118.327 119.300 0.136 0.000 2.413 275 C HA -0.179 4.283 4.460 0.004 0.000 0.276 275 C C 2.522 177.540 174.990 0.046 0.000 1.248 275 C CA 0.937 60.087 59.018 0.220 0.000 1.742 275 C CB -1.883 26.119 27.740 0.437 0.000 2.017 275 C HN 0.875 nan 8.230 nan 0.000 0.481 276 W N 2.679 123.970 121.300 -0.014 0.000 2.342 276 W HA -0.015 4.647 4.660 0.003 0.000 0.297 276 W C 2.232 178.643 176.519 -0.179 0.000 1.213 276 W CA 1.515 58.796 57.345 -0.108 0.000 1.251 276 W CB -1.575 27.801 29.460 -0.140 0.000 1.136 276 W HN 0.489 nan 8.180 nan 0.000 0.526 277 A N 0.801 122.875 122.820 -1.245 0.000 1.898 277 A HA -0.065 4.257 4.320 0.004 0.000 0.216 277 A C 1.882 179.008 177.584 -0.763 0.000 1.181 277 A CA 1.428 52.714 52.037 -1.252 0.000 0.620 277 A CB -1.348 16.645 19.000 -1.678 0.000 0.819 277 A HN 0.191 nan 8.150 nan 0.000 0.442 278 F N 0.165 119.830 119.950 -0.475 0.000 2.146 278 F HA -0.115 4.414 4.527 0.003 0.000 0.298 278 F C 2.961 178.624 175.800 -0.229 0.000 1.096 278 F CA 1.401 59.203 58.000 -0.330 0.000 1.275 278 F CB -0.612 38.200 39.000 -0.313 0.000 1.008 278 F HN 0.265 nan 8.300 nan 0.000 0.480 279 S N -0.054 115.618 115.700 -0.046 0.000 2.359 279 S HA -0.214 4.259 4.470 0.004 0.000 0.224 279 S C 2.338 176.915 174.600 -0.038 0.000 1.035 279 S CA 1.317 59.486 58.200 -0.052 0.000 1.018 279 S CB -0.602 62.553 63.200 -0.074 0.000 0.876 279 S HN 0.297 nan 8.310 nan 0.000 0.448 280 A N 1.289 124.033 122.820 -0.127 0.000 1.877 280 A HA -0.026 4.297 4.320 0.004 0.000 0.216 280 A C 2.484 180.122 177.584 0.091 0.000 1.186 280 A CA 2.055 54.027 52.037 -0.108 0.000 0.620 280 A CB -1.291 17.459 19.000 -0.418 0.000 0.822 280 A HN 0.994 nan 8.150 nan 0.000 0.443 281 V N -1.692 118.194 119.914 -0.047 0.000 2.427 281 V HA -0.022 4.101 4.120 0.004 0.000 0.248 281 V C 2.353 178.465 176.094 0.031 0.000 1.051 281 V CA 1.979 64.271 62.300 -0.013 0.000 1.048 281 V CB -1.808 29.954 31.823 -0.101 0.000 0.666 281 V HN 0.409 nan 8.190 nan 0.000 0.456 282 G N 0.210 109.028 108.800 0.030 0.000 2.440 282 G HA2 -0.179 3.784 3.960 0.004 0.000 0.218 282 G HA3 -0.179 3.784 3.960 0.004 0.000 0.218 282 G C 1.742 176.664 174.900 0.037 0.000 1.154 282 G CA 1.419 46.542 45.100 0.038 0.000 0.767 282 G HN 0.901 nan 8.290 nan 0.000 0.552 283 A N 0.200 123.064 122.820 0.075 0.000 1.898 283 A HA 0.101 4.424 4.320 0.004 0.000 0.216 283 A C 2.353 179.936 177.584 -0.000 0.000 1.181 283 A CA 1.634 53.704 52.037 0.054 0.000 0.620 283 A CB -0.413 18.692 19.000 0.175 0.000 0.819 283 A HN 0.410 nan 8.150 nan 0.000 0.442 284 L N 0.090 121.346 121.223 0.054 0.000 2.093 284 L HA -0.087 4.256 4.340 0.004 0.000 0.208 284 L C 2.138 179.001 176.870 -0.012 0.000 1.085 284 L CA 2.132 56.973 54.840 0.003 0.000 0.755 284 L CB -0.631 41.463 42.059 0.059 0.000 0.904 284 L HN 0.512 nan 8.230 nan 0.000 0.435 285 E N -0.434 119.769 120.200 0.005 0.000 2.097 285 E HA -0.281 4.072 4.350 0.004 0.000 0.196 285 E C 2.157 178.743 176.600 -0.024 0.000 1.000 285 E CA 1.311 57.713 56.400 0.003 0.000 0.804 285 E CB -0.318 29.394 29.700 0.020 0.000 0.740 285 E HN 0.659 nan 8.360 nan 0.000 0.454 286 A N 0.969 123.751 122.820 -0.063 0.000 1.930 286 A HA -0.200 4.123 4.320 0.004 0.000 0.217 286 A C 2.083 179.573 177.584 -0.157 0.000 1.175 286 A CA 1.089 53.045 52.037 -0.134 0.000 0.627 286 A CB -0.203 18.645 19.000 -0.254 0.000 0.815 286 A HN 0.095 nan 8.150 nan 0.000 0.443 287 Q N -0.871 118.847 119.800 -0.137 0.000 2.167 287 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 287 Q C 2.052 178.015 176.000 -0.062 0.000 0.970 287 Q CA 1.154 56.888 55.803 -0.115 0.000 0.855 287 Q CB -0.646 28.033 28.738 -0.098 0.000 0.911 287 Q HN 0.586 nan 8.270 nan 0.000 0.438 288 L N 1.330 122.530 121.223 -0.038 0.000 2.046 288 L HA -0.190 4.152 4.340 0.004 0.000 0.208 288 L C 2.268 179.135 176.870 -0.005 0.000 1.077 288 L CA 1.907 56.740 54.840 -0.011 0.000 0.747 288 L CB -0.495 41.567 42.059 0.005 0.000 0.896 288 L HN 0.015 nan 8.230 nan 0.000 0.432 289 K N -0.233 120.161 120.400 -0.008 0.000 2.026 289 K HA -0.120 4.202 4.320 0.004 0.000 0.208 289 K C 1.962 178.567 176.600 0.008 0.000 1.048 289 K CA 1.867 58.159 56.287 0.008 0.000 0.929 289 K CB -0.636 31.875 32.500 0.018 0.000 0.713 289 K HN 0.428 nan 8.250 nan 0.000 0.439 290 L N 0.141 121.353 121.223 -0.019 0.000 2.201 290 L HA -0.050 4.292 4.340 0.004 0.000 0.212 290 L C 2.434 179.304 176.870 -0.000 0.000 1.105 290 L CA 1.220 56.055 54.840 -0.008 0.000 0.775 290 L CB -0.206 41.819 42.059 -0.055 0.000 0.913 290 L HN 0.213 nan 8.230 nan 0.000 0.440 291 K N -0.685 119.710 120.400 -0.007 0.000 2.354 291 K HA -0.003 4.319 4.320 0.004 0.000 0.194 291 K C 1.350 177.954 176.600 0.008 0.000 1.038 291 K CA 1.074 57.361 56.287 -0.000 0.000 1.052 291 K CB 0.463 32.959 32.500 -0.007 0.000 0.861 291 K HN 0.289 nan 8.250 nan 0.000 0.535 292 T N -5.179 109.381 114.554 0.011 0.000 3.130 292 T HA 0.228 4.580 4.350 0.004 0.000 0.288 292 T C 1.145 175.858 174.700 0.020 0.000 0.936 292 T CA 0.428 62.537 62.100 0.016 0.000 0.897 292 T CB 0.885 69.763 68.868 0.016 0.000 1.178 292 T HN 0.179 nan 8.240 nan 0.000 0.543 293 G N 1.898 110.711 108.800 0.023 0.000 2.212 293 G HA2 -0.270 3.693 3.960 0.004 0.000 0.266 293 G HA3 -0.270 3.693 3.960 0.004 0.000 0.266 293 G C -0.075 174.843 174.900 0.030 0.000 0.978 293 G CA 0.540 45.657 45.100 0.028 0.000 0.632 293 G HN 0.727 nan 8.290 nan 0.000 0.537 294 K N -0.366 120.051 120.400 0.028 0.000 2.182 294 K HA 0.701 5.024 4.320 0.004 0.000 0.262 294 K C -0.898 175.722 176.600 0.032 0.000 0.957 294 K CA -0.995 55.311 56.287 0.031 0.000 0.842 294 K CB 2.326 34.845 32.500 0.031 0.000 1.099 294 K HN 0.096 nan 8.250 nan 0.000 0.438 295 L N 3.540 124.784 121.223 0.036 0.000 2.294 295 L HA 0.393 4.735 4.340 0.004 0.000 0.283 295 L C -1.428 175.467 176.870 0.040 0.000 1.015 295 L CA -0.516 54.347 54.840 0.038 0.000 0.831 295 L CB 1.493 43.579 42.059 0.045 0.000 1.217 295 L HN 0.354 nan 8.230 nan 0.000 0.420 296 V N 2.852 122.790 119.914 0.040 0.000 2.638 296 V HA 0.485 4.607 4.120 0.004 0.000 0.306 296 V C 0.010 176.130 176.094 0.044 0.000 1.052 296 V CA -0.654 61.672 62.300 0.044 0.000 0.885 296 V CB 2.255 34.107 31.823 0.049 0.000 0.999 296 V HN 0.809 nan 8.190 nan 0.000 0.424 297 T N 3.741 118.322 114.554 0.045 0.000 2.870 297 T HA 0.580 4.932 4.350 0.004 0.000 0.300 297 T C -0.240 174.484 174.700 0.040 0.000 0.989 297 T CA -0.291 61.835 62.100 0.043 0.000 1.139 297 T CB 0.251 69.147 68.868 0.047 0.000 0.920 297 T HN 0.376 nan 8.240 nan 0.000 0.537 298 L N 2.389 123.628 121.223 0.026 0.000 2.399 298 L HA 0.416 4.759 4.340 0.004 0.000 0.265 298 L C 1.066 177.918 176.870 -0.030 0.000 1.089 298 L CA -1.067 53.782 54.840 0.016 0.000 0.802 298 L CB 1.337 43.406 42.059 0.016 0.000 1.180 298 L HN 0.679 nan 8.230 nan 0.000 0.454 299 S N 0.674 116.350 115.700 -0.041 0.000 2.437 299 S HA 0.210 4.683 4.470 0.004 0.000 0.304 299 S C 0.966 175.391 174.600 -0.292 0.000 1.167 299 S CA -0.084 58.034 58.200 -0.137 0.000 1.106 299 S CB 0.603 63.716 63.200 -0.146 0.000 1.099 299 S HN 0.682 nan 8.310 nan 0.000 0.524 300 A N 4.520 127.103 122.820 -0.394 0.000 1.968 300 A HA -0.064 4.258 4.320 0.004 0.000 0.217 300 A C 2.060 179.305 177.584 -0.565 0.000 1.169 300 A CA 1.310 52.935 52.037 -0.687 0.000 0.638 300 A CB -0.606 17.539 19.000 -1.424 0.000 0.812 300 A HN 0.737 nan 8.150 nan 0.000 0.446 301 Q N 0.641 120.218 119.800 -0.371 0.000 2.084 301 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 301 Q C 1.808 177.421 176.000 -0.646 0.000 0.978 301 Q CA 2.195 57.781 55.803 -0.361 0.000 0.844 301 Q CB -0.681 27.913 28.738 -0.241 0.000 0.898 301 Q HN 0.819 nan 8.270 nan 0.000 0.426 302 N N -1.219 116.895 118.700 -0.977 0.000 2.137 302 N HA -0.189 4.553 4.740 0.004 0.000 0.190 302 N C 1.525 176.800 175.510 -0.392 0.000 1.017 302 N CA 1.225 53.798 53.050 -0.794 0.000 0.859 302 N CB -0.076 38.170 38.487 -0.402 0.000 1.002 302 N HN 0.287 nan 8.380 nan 0.000 0.428 303 L N -0.072 120.906 121.223 -0.409 0.000 2.072 303 L HA -0.077 4.266 4.340 0.004 0.000 0.205 303 L C 2.328 179.046 176.870 -0.254 0.000 1.079 303 L CA 0.456 55.059 54.840 -0.394 0.000 0.752 303 L CB -0.325 41.471 42.059 -0.439 0.000 0.906 303 L HN 0.080 nan 8.230 nan 0.000 0.436 304 V N 0.066 119.801 119.914 -0.299 0.000 2.343 304 V HA -0.286 3.836 4.120 0.004 0.000 0.247 304 V C 1.968 178.053 176.094 -0.014 0.000 1.051 304 V CA 1.969 64.217 62.300 -0.088 0.000 1.036 304 V CB -0.475 31.262 31.823 -0.144 0.000 0.654 304 V HN 0.458 nan 8.190 nan 0.000 0.451 305 D N -1.015 119.343 120.400 -0.071 0.000 2.213 305 D HA -0.046 4.597 4.640 0.004 0.000 0.205 305 D C 1.873 178.168 176.300 -0.007 0.000 0.961 305 D CA 1.418 55.423 54.000 0.009 0.000 0.853 305 D CB -0.078 40.791 40.800 0.115 0.000 0.967 305 D HN 0.533 nan 8.370 nan 0.000 0.496 306 c N -0.544 117.978 118.600 -0.131 0.000 2.964 306 c HA 0.224 4.796 4.570 0.004 0.000 0.358 306 c C 1.434 175.267 174.090 -0.428 0.000 1.289 306 c CA -0.606 55.597 56.329 -0.209 0.000 1.856 306 c CB -0.176 42.232 42.510 -0.170 0.000 2.488 306 c HN 0.103 nan 8.230 nan 0.000 0.604 307 S N 2.289 117.634 115.700 -0.593 0.000 3.729 307 S HA 0.340 4.813 4.470 0.004 0.000 0.235 307 S C 0.709 175.304 174.600 -0.009 0.000 1.367 307 S CA 0.044 57.969 58.200 -0.460 0.000 0.907 307 S CB -0.476 62.406 63.200 -0.529 0.000 1.471 307 S HN 0.708 nan 8.310 nan 0.000 0.476 308 T N 1.227 115.855 114.554 0.123 0.000 2.847 308 T HA 0.364 4.717 4.350 0.004 0.000 0.237 308 T C 1.318 176.066 174.700 0.081 0.000 1.049 308 T CA -0.071 62.077 62.100 0.080 0.000 1.107 308 T CB -0.525 68.374 68.868 0.051 0.000 2.638 308 T HN 0.299 nan 8.240 nan 0.000 0.487 309 E N 1.167 121.385 120.200 0.030 0.000 2.147 309 E HA -0.228 4.125 4.350 0.004 0.000 0.199 309 E C 1.987 178.566 176.600 -0.036 0.000 1.005 309 E CA 1.978 58.375 56.400 -0.004 0.000 0.810 309 E CB -0.555 29.139 29.700 -0.009 0.000 0.736 309 E HN 0.632 nan 8.360 nan 0.000 0.460 310 K N -0.726 119.635 120.400 -0.066 0.000 2.147 310 K HA -0.154 4.169 4.320 0.004 0.000 0.205 310 K C 1.376 177.713 176.600 -0.439 0.000 1.049 310 K CA 1.575 57.705 56.287 -0.262 0.000 0.936 310 K CB -0.551 31.746 32.500 -0.338 0.000 0.722 310 K HN 0.335 nan 8.250 nan 0.000 0.446 311 Y N -0.753 119.555 120.300 0.015 0.000 2.457 311 Y HA 0.282 4.834 4.550 0.003 0.000 0.263 311 Y C 1.267 177.174 175.900 0.011 0.000 1.164 311 Y CA 0.162 58.273 58.100 0.018 0.000 1.274 311 Y CB 0.804 39.280 38.460 0.026 0.000 1.097 311 Y HN 0.275 nan 8.280 nan 0.000 0.523 312 G N 0.411 109.250 108.800 0.066 0.000 2.148 312 G HA2 -0.280 3.682 3.960 0.004 0.000 0.254 312 G HA3 -0.280 3.682 3.960 0.004 0.000 0.254 312 G C -0.150 174.757 174.900 0.011 0.000 0.981 312 G CA -0.079 45.066 45.100 0.076 0.000 0.670 312 G HN 0.291 nan 8.290 nan 0.000 0.528 313 N N -0.007 118.633 118.700 -0.100 0.000 2.492 313 N HA 0.538 5.280 4.740 0.004 0.000 0.289 313 N C 0.573 175.930 175.510 -0.255 0.000 1.133 313 N CA -0.283 52.535 53.050 -0.387 0.000 0.961 313 N CB 1.146 39.245 38.487 -0.647 0.000 1.186 313 N HN 0.278 nan 8.380 nan 0.000 0.493 314 K N 0.609 120.823 120.400 -0.310 0.000 2.758 314 K HA 0.253 4.575 4.320 0.004 0.000 0.208 314 K C 0.920 177.517 176.600 -0.005 0.000 1.091 314 K CA -0.367 55.843 56.287 -0.129 0.000 1.059 314 K CB 0.407 32.826 32.500 -0.135 0.000 0.801 314 K HN 0.803 nan 8.250 nan 0.000 0.470 315 G N 1.297 110.175 108.800 0.130 0.000 2.660 315 G HA2 -0.412 3.550 3.960 0.004 0.000 0.321 315 G HA3 -0.412 3.550 3.960 0.004 0.000 0.321 315 G C 1.113 176.192 174.900 0.300 0.000 1.246 315 G CA 0.610 45.879 45.100 0.281 0.000 1.000 315 G HN 0.402 nan 8.290 nan 0.000 0.550 316 c N 1.555 120.243 118.600 0.147 0.000 2.466 316 c HA 0.127 4.699 4.570 0.004 0.000 0.283 316 c C 2.197 176.345 174.090 0.096 0.000 1.472 316 c CA 1.005 57.406 56.329 0.119 0.000 1.765 316 c CB -1.337 41.203 42.510 0.049 0.000 1.724 316 c HN 0.560 nan 8.230 nan 0.000 0.560 317 N N 0.564 119.302 118.700 0.063 0.000 2.270 317 N HA 0.270 5.012 4.740 0.004 0.000 0.198 317 N C 0.690 176.172 175.510 -0.048 0.000 1.117 317 N CA 0.891 53.941 53.050 -0.000 0.000 0.845 317 N CB 0.455 38.923 38.487 -0.031 0.000 0.980 317 N HN 0.613 nan 8.380 nan 0.000 0.486 318 G N -1.368 107.430 108.800 -0.004 0.000 2.539 318 G HA2 0.330 4.293 3.960 0.004 0.000 0.686 318 G HA3 0.330 4.293 3.960 0.004 0.000 0.686 318 G C -0.450 173.946 174.900 -0.840 0.000 1.258 318 G CA -0.595 44.375 45.100 -0.217 0.000 0.846 318 G HN 0.466 nan 8.290 nan 0.000 0.647 319 G N -1.192 106.720 108.800 -1.480 0.000 2.561 319 G HA2 0.825 4.787 3.960 0.004 0.000 0.310 319 G HA3 0.825 4.787 3.960 0.004 0.000 0.310 319 G C -1.722 172.326 174.900 -1.421 0.000 1.292 319 G CA -0.518 43.364 45.100 -2.030 0.000 0.811 319 G HN 1.135 nan 8.290 nan 0.000 0.482 320 F N -0.303 119.288 119.950 -0.599 0.000 2.551 320 F HA 0.562 5.091 4.527 0.003 0.000 0.316 320 F C 1.170 176.911 175.800 -0.099 0.000 1.089 320 F CA -0.885 57.043 58.000 -0.120 0.000 0.915 320 F CB 2.441 41.430 39.000 -0.019 0.000 1.186 320 F HN 0.281 nan 8.300 nan 0.000 0.456 321 M N 0.269 119.886 119.600 0.029 0.000 2.200 321 M HA -0.089 4.394 4.480 0.004 0.000 0.265 321 M C 2.217 178.035 176.300 -0.802 0.000 1.066 321 M CA 1.878 56.929 55.300 -0.415 0.000 1.127 321 M CB -0.902 31.422 32.600 -0.459 0.000 1.379 321 M HN 0.791 nan 8.290 nan 0.000 0.420 322 T N -2.243 112.034 114.554 -0.462 0.000 2.684 322 T HA -0.169 4.184 4.350 0.004 0.000 0.267 322 T C 1.863 176.265 174.700 -0.497 0.000 1.036 322 T CA 2.016 63.793 62.100 -0.539 0.000 1.148 322 T CB -1.444 67.305 68.868 -0.199 0.000 0.863 322 T HN 0.540 nan 8.240 nan 0.000 0.436 323 T N -0.240 114.223 114.554 -0.151 0.000 3.055 323 T HA 0.409 4.762 4.350 0.004 0.000 0.265 323 T C 2.187 176.856 174.700 -0.052 0.000 1.111 323 T CA 0.651 62.762 62.100 0.018 0.000 1.118 323 T CB -0.524 68.454 68.868 0.184 0.000 0.909 323 T HN 0.523 nan 8.240 nan 0.000 0.501 324 A N 1.141 123.861 122.820 -0.167 0.000 1.897 324 A HA 0.215 4.537 4.320 0.004 0.000 0.215 324 A C 1.863 179.383 177.584 -0.106 0.000 1.181 324 A CA 0.805 52.770 52.037 -0.121 0.000 0.620 324 A CB -0.914 18.020 19.000 -0.111 0.000 0.821 324 A HN 0.443 nan 8.150 nan 0.000 0.443 325 F N 0.054 119.912 119.950 -0.153 0.000 2.134 325 F HA -0.170 4.360 4.527 0.005 0.000 0.299 325 F C 2.527 178.293 175.800 -0.056 0.000 1.097 325 F CA 1.542 59.450 58.000 -0.154 0.000 1.264 325 F CB -1.127 37.675 39.000 -0.332 0.000 1.001 325 F HN 0.273 nan 8.300 nan 0.000 0.479 326 Q N -0.310 119.568 119.800 0.130 0.000 2.135 326 Q HA -0.264 4.078 4.340 0.004 0.000 0.204 326 Q C 2.147 178.194 176.000 0.078 0.000 0.981 326 Q CA 1.811 57.764 55.803 0.250 0.000 0.856 326 Q CB -0.947 28.018 28.738 0.378 0.000 0.902 326 Q HN 0.560 nan 8.270 nan 0.000 0.425 327 Y N -0.137 119.938 120.300 -0.375 0.000 2.181 327 Y HA -0.158 4.395 4.550 0.004 0.000 0.288 327 Y C 1.690 177.443 175.900 -0.245 0.000 1.146 327 Y CA 1.806 59.510 58.100 -0.660 0.000 1.164 327 Y CB -0.238 37.623 38.460 -1.000 0.000 0.982 327 Y HN 0.162 nan 8.280 nan 0.000 0.515 328 I N 0.034 120.462 120.570 -0.237 0.000 2.286 328 I HA -0.327 3.846 4.170 0.004 0.000 0.248 328 I C 2.324 178.300 176.117 -0.236 0.000 1.115 328 I CA 1.558 62.692 61.300 -0.276 0.000 1.392 328 I CB -0.434 37.564 38.000 -0.003 0.000 1.065 328 I HN 0.271 nan 8.210 nan 0.000 0.418 329 I N 0.694 121.209 120.570 -0.091 0.000 2.142 329 I HA -0.307 3.866 4.170 0.004 0.000 0.240 329 I C 2.154 178.221 176.117 -0.083 0.000 1.078 329 I CA 1.515 62.791 61.300 -0.038 0.000 1.343 329 I CB -0.498 37.538 38.000 0.060 0.000 1.046 329 I HN 0.236 nan 8.210 nan 0.000 0.405 330 D N 0.447 120.797 120.400 -0.082 0.000 2.117 330 D HA -0.206 4.436 4.640 0.004 0.000 0.197 330 D C 1.823 178.021 176.300 -0.170 0.000 0.987 330 D CA 1.380 55.346 54.000 -0.057 0.000 0.829 330 D CB -0.615 40.233 40.800 0.080 0.000 0.961 330 D HN 0.270 nan 8.370 nan 0.000 0.460 331 N N 0.507 118.954 118.700 -0.422 0.000 2.512 331 N HA -0.111 4.632 4.740 0.004 0.000 0.183 331 N C -0.256 175.057 175.510 -0.328 0.000 1.073 331 N CA 0.358 53.099 53.050 -0.515 0.000 0.911 331 N CB 0.029 37.831 38.487 -1.142 0.000 0.964 331 N HN -0.026 nan 8.380 nan 0.000 0.447 332 K N -1.635 118.628 120.400 -0.228 0.000 3.129 332 K HA -0.149 4.174 4.320 0.004 0.000 0.273 332 K C -0.129 176.426 176.600 -0.074 0.000 1.123 332 K CA 0.398 56.622 56.287 -0.106 0.000 0.800 332 K CB -1.848 30.628 32.500 -0.041 0.000 1.238 332 K HN 0.471 nan 8.250 nan 0.000 0.492 333 G N -0.131 108.578 108.800 -0.152 0.000 2.350 333 G HA2 0.402 4.364 3.960 0.004 0.000 0.304 333 G HA3 0.402 4.364 3.960 0.004 0.000 0.304 333 G C -1.855 173.006 174.900 -0.064 0.000 1.421 333 G CA -0.595 44.489 45.100 -0.026 0.000 0.934 333 G HN 0.176 nan 8.290 nan 0.000 0.632 334 I N 0.113 120.775 120.570 0.153 0.000 2.752 334 I HA 0.452 4.624 4.170 0.004 0.000 0.295 334 I C -1.181 175.133 176.117 0.329 0.000 1.219 334 I CA -0.991 60.450 61.300 0.236 0.000 1.030 334 I CB 2.074 40.149 38.000 0.124 0.000 1.259 334 I HN 0.524 nan 8.210 nan 0.000 0.423 335 D N 4.189 124.831 120.400 0.403 0.000 2.354 335 D HA 0.265 4.907 4.640 0.004 0.000 0.247 335 D C -0.067 176.350 176.300 0.194 0.000 1.138 335 D CA 0.036 54.224 54.000 0.313 0.000 0.958 335 D CB 1.462 42.492 40.800 0.383 0.000 1.144 335 D HN 0.562 nan 8.370 nan 0.000 0.458 336 S N -0.644 115.154 115.700 0.164 0.000 2.614 336 S HA 0.028 4.501 4.470 0.004 0.000 0.265 336 S C 0.854 175.511 174.600 0.095 0.000 1.303 336 S CA -0.529 57.736 58.200 0.107 0.000 1.000 336 S CB 1.351 64.608 63.200 0.094 0.000 0.935 336 S HN 0.445 nan 8.310 nan 0.000 0.551 337 D N 1.513 121.952 120.400 0.065 0.000 2.144 337 D HA -0.061 4.582 4.640 0.004 0.000 0.200 337 D C 2.035 178.378 176.300 0.072 0.000 0.978 337 D CA 1.494 55.532 54.000 0.063 0.000 0.833 337 D CB -0.440 40.393 40.800 0.055 0.000 0.961 337 D HN 0.701 nan 8.370 nan 0.000 0.470 338 A N 0.046 122.896 122.820 0.050 0.000 1.908 338 A HA -0.179 4.144 4.320 0.004 0.000 0.218 338 A C 2.316 179.891 177.584 -0.016 0.000 1.181 338 A CA 2.355 54.406 52.037 0.023 0.000 0.627 338 A CB -0.862 18.147 19.000 0.015 0.000 0.818 338 A HN 0.397 nan 8.150 nan 0.000 0.445 339 S N -3.332 112.345 115.700 -0.038 0.000 2.470 339 S HA 0.043 4.516 4.470 0.004 0.000 0.225 339 S C 0.512 175.078 174.600 -0.056 0.000 1.006 339 S CA 0.663 58.754 58.200 -0.181 0.000 0.934 339 S CB -0.179 62.829 63.200 -0.320 0.000 0.778 339 S HN 0.495 nan 8.310 nan 0.000 0.517 340 Y N 2.890 123.149 120.300 -0.068 0.000 2.535 340 Y HA 0.523 5.075 4.550 0.004 0.000 0.351 340 Y C -3.144 172.762 175.900 0.009 0.000 1.050 340 Y CA -3.651 54.434 58.100 -0.024 0.000 1.168 340 Y CB 0.403 38.876 38.460 0.021 0.000 1.116 340 Y HN 0.074 nan 8.280 nan 0.000 0.654 341 P HA -0.076 nan 4.420 nan 0.000 0.267 341 P C -0.944 176.469 177.300 0.188 0.000 1.201 341 P CA 0.429 63.630 63.100 0.169 0.000 0.775 341 P CB 0.457 32.221 31.700 0.107 0.000 0.854 342 Y N 2.838 123.168 120.300 0.049 0.000 2.393 342 Y HA 0.132 4.684 4.550 0.003 0.000 0.338 342 Y C 1.125 177.057 175.900 0.054 0.000 1.029 342 Y CA 0.300 58.418 58.100 0.031 0.000 1.239 342 Y CB 0.640 39.158 38.460 0.096 0.000 1.170 342 Y HN 0.229 nan 8.280 nan 0.000 0.515 343 K N 4.766 124.851 120.400 -0.524 0.000 2.374 343 K HA 0.309 4.632 4.320 0.004 0.000 0.202 343 K C 0.535 176.795 176.600 -0.567 0.000 1.040 343 K CA 0.469 56.521 56.287 -0.391 0.000 1.085 343 K CB 0.314 32.703 32.500 -0.185 0.000 0.873 343 K HN 0.807 nan 8.250 nan 0.000 0.539 344 A N 1.622 123.712 122.820 -1.217 0.000 2.739 344 A HA -0.224 4.098 4.320 0.004 0.000 0.296 344 A C 0.041 177.450 177.584 -0.292 0.000 1.488 344 A CA 1.262 52.865 52.037 -0.725 0.000 0.746 344 A CB -1.905 16.919 19.000 -0.293 0.000 1.047 344 A HN 0.383 nan 8.150 nan 0.000 0.477 345 M N -0.547 118.895 119.600 -0.264 0.000 2.603 345 M HA 0.274 4.756 4.480 0.004 0.000 0.275 345 M C -1.510 174.741 176.300 -0.083 0.000 1.226 345 M CA -0.745 54.481 55.300 -0.123 0.000 0.870 345 M CB 1.684 34.224 32.600 -0.100 0.000 1.716 345 M HN 0.306 nan 8.290 nan 0.000 0.482 346 D N 3.140 123.519 120.400 -0.035 0.000 2.343 346 D HA 0.255 4.898 4.640 0.004 0.000 0.255 346 D C -0.691 175.608 176.300 -0.001 0.000 1.187 346 D CA 0.365 54.360 54.000 -0.008 0.000 0.875 346 D CB 0.971 41.775 40.800 0.007 0.000 1.136 346 D HN 0.436 nan 8.370 nan 0.000 0.469 347 Q N 1.226 121.037 119.800 0.018 0.000 2.552 347 Q HA 0.388 4.731 4.340 0.004 0.000 0.289 347 Q C -0.252 175.783 176.000 0.059 0.000 1.097 347 Q CA -0.998 54.827 55.803 0.037 0.000 0.812 347 Q CB 2.278 31.051 28.738 0.060 0.000 1.460 347 Q HN 0.128 nan 8.270 nan 0.000 0.452 348 K N 0.310 120.743 120.400 0.056 0.000 2.258 348 K HA 0.135 4.457 4.320 0.004 0.000 0.264 348 K C -0.224 176.441 176.600 0.108 0.000 1.007 348 K CA -0.351 55.975 56.287 0.065 0.000 0.941 348 K CB 0.673 33.200 32.500 0.046 0.000 0.966 348 K HN 0.513 nan 8.250 nan 0.000 0.480 349 c N 2.481 121.155 118.600 0.125 0.000 2.633 349 c HA 0.019 4.592 4.570 0.004 0.000 0.415 349 c C 0.852 175.044 174.090 0.170 0.000 1.393 349 c CA 0.262 56.708 56.329 0.196 0.000 1.700 349 c CB -0.526 42.093 42.510 0.182 0.000 2.541 349 c HN 0.788 nan 8.230 nan 0.000 0.603 350 Q N 3.943 123.850 119.800 0.178 0.000 2.115 350 Q HA 0.242 4.585 4.340 0.004 0.000 0.249 350 Q C -0.638 175.298 176.000 -0.107 0.000 0.830 350 Q CA -0.414 55.332 55.803 -0.094 0.000 1.104 350 Q CB -0.340 28.180 28.738 -0.364 0.000 1.207 350 Q HN 0.865 nan 8.270 nan 0.000 0.464 351 Y N 0.945 121.338 120.300 0.156 0.000 2.712 351 Y HA 0.251 4.803 4.550 0.004 0.000 0.333 351 Y C -0.610 175.369 175.900 0.131 0.000 1.225 351 Y CA 0.495 58.742 58.100 0.245 0.000 1.499 351 Y CB 0.591 39.231 38.460 0.301 0.000 1.288 351 Y HN 0.113 nan 8.280 nan 0.000 0.575 352 D N 3.522 123.432 120.400 -0.817 0.000 2.686 352 D HA 0.127 4.769 4.640 0.004 0.000 0.249 352 D C 0.484 176.301 176.300 -0.806 0.000 1.260 352 D CA 0.078 53.726 54.000 -0.587 0.000 0.910 352 D CB 1.584 42.307 40.800 -0.128 0.000 1.323 352 D HN 0.649 nan 8.370 nan 0.000 0.561 353 S N 3.172 118.495 115.700 -0.629 0.000 2.440 353 S HA -0.173 4.299 4.470 0.004 0.000 0.238 353 S C 1.385 175.859 174.600 -0.211 0.000 1.010 353 S CA 0.742 58.784 58.200 -0.263 0.000 0.972 353 S CB -0.110 63.087 63.200 -0.005 0.000 0.774 353 S HN 0.475 nan 8.310 nan 0.000 0.501 354 K N -0.114 120.098 120.400 -0.313 0.000 2.442 354 K HA -0.012 4.311 4.320 0.004 0.000 0.198 354 K C 0.142 176.361 176.600 -0.636 0.000 1.042 354 K CA 0.976 56.983 56.287 -0.467 0.000 0.958 354 K CB -0.188 31.941 32.500 -0.619 0.000 0.766 354 K HN 0.559 nan 8.250 nan 0.000 0.474 355 Y N 0.247 120.489 120.300 -0.096 0.000 2.696 355 Y HA 0.196 4.748 4.550 0.004 0.000 0.260 355 Y C 0.146 176.052 175.900 0.010 0.000 1.165 355 Y CA -0.912 57.164 58.100 -0.039 0.000 1.189 355 Y CB 0.171 38.608 38.460 -0.039 0.000 1.180 355 Y HN -0.134 nan 8.280 nan 0.000 0.538 356 R N 1.186 121.745 120.500 0.098 0.000 2.538 356 R HA 0.278 4.620 4.340 0.004 0.000 0.282 356 R C 0.755 177.136 176.300 0.134 0.000 1.009 356 R CA 0.863 57.061 56.100 0.164 0.000 1.063 356 R CB 0.597 30.991 30.300 0.157 0.000 0.945 356 R HN 0.348 nan 8.270 nan 0.000 0.414 357 A N 3.147 126.052 122.820 0.141 0.000 2.456 357 A HA 0.474 4.796 4.320 0.004 0.000 0.237 357 A C -0.300 177.332 177.584 0.080 0.000 1.217 357 A CA 0.532 52.631 52.037 0.103 0.000 0.962 357 A CB 0.634 19.697 19.000 0.105 0.000 1.079 357 A HN 0.781 nan 8.150 nan 0.000 0.536 358 A N -1.106 121.765 122.820 0.085 0.000 2.597 358 A HA 0.666 4.989 4.320 0.004 0.000 0.292 358 A C -0.303 177.313 177.584 0.052 0.000 1.057 358 A CA 0.219 52.291 52.037 0.058 0.000 0.674 358 A CB 0.191 19.220 19.000 0.048 0.000 1.278 358 A HN 0.883 nan 8.150 nan 0.000 0.416 359 T N -2.509 112.062 114.554 0.028 0.000 2.773 359 T HA 0.787 5.139 4.350 0.004 0.000 0.278 359 T C -0.517 174.183 174.700 -0.000 0.000 1.011 359 T CA -0.407 61.699 62.100 0.010 0.000 1.014 359 T CB 1.247 70.118 68.868 0.006 0.000 1.293 359 T HN 2.209 nan 8.240 nan 0.000 0.554 360 C N 0.935 120.230 119.300 -0.009 0.000 2.891 360 C HA 0.728 5.190 4.460 0.004 0.000 0.342 360 C C 1.216 176.201 174.990 -0.009 0.000 1.126 360 C CA 0.249 59.259 59.018 -0.012 0.000 1.322 360 C CB 0.885 28.630 27.740 0.009 0.000 1.763 360 C HN 1.171 nan 8.230 nan 0.000 0.491 361 S N 2.866 118.556 115.700 -0.017 0.000 2.506 361 S HA 0.326 4.798 4.470 0.004 0.000 0.219 361 S C 0.120 174.707 174.600 -0.021 0.000 1.031 361 S CA -0.007 58.183 58.200 -0.016 0.000 0.911 361 S CB -0.034 63.153 63.200 -0.021 0.000 0.812 361 S HN 0.974 nan 8.310 nan 0.000 0.497 362 K N -0.425 119.955 120.400 -0.032 0.000 2.658 362 K HA 0.464 4.786 4.320 0.004 0.000 0.293 362 K C -1.998 174.553 176.600 -0.082 0.000 1.026 362 K CA -1.113 55.127 56.287 -0.079 0.000 0.871 362 K CB 0.638 33.055 32.500 -0.137 0.000 1.524 362 K HN 0.268 nan 8.250 nan 0.000 0.400 363 Y N -1.979 118.213 120.300 -0.180 0.000 2.534 363 Y HA 0.647 5.199 4.550 0.004 0.000 0.345 363 Y C -1.273 174.436 175.900 -0.317 0.000 1.031 363 Y CA -0.931 56.978 58.100 -0.317 0.000 1.022 363 Y CB 2.272 40.586 38.460 -0.244 0.000 1.292 363 Y HN 0.539 nan 8.280 nan 0.000 0.459 364 T N 2.632 116.907 114.554 -0.464 0.000 2.823 364 T HA 0.385 4.738 4.350 0.004 0.000 0.279 364 T C -0.951 173.607 174.700 -0.237 0.000 0.998 364 T CA -0.858 60.959 62.100 -0.471 0.000 0.994 364 T CB 1.169 69.574 68.868 -0.772 0.000 0.960 364 T HN 0.659 nan 8.240 nan 0.000 0.448 365 E N 2.351 122.509 120.200 -0.070 0.000 2.166 365 E HA 0.454 4.807 4.350 0.004 0.000 0.275 365 E C -0.511 176.119 176.600 0.050 0.000 0.941 365 E CA -0.623 55.804 56.400 0.045 0.000 0.784 365 E CB 1.630 31.405 29.700 0.126 0.000 1.115 365 E HN 0.420 nan 8.360 nan 0.000 0.399 366 L N 3.462 124.734 121.223 0.082 0.000 2.379 366 L HA 0.397 4.739 4.340 0.004 0.000 0.269 366 L C -2.078 174.859 176.870 0.111 0.000 1.084 366 L CA -2.259 52.641 54.840 0.101 0.000 0.802 366 L CB 0.237 42.361 42.059 0.110 0.000 1.175 366 L HN 0.252 nan 8.230 nan 0.000 0.448 367 P HA -0.069 nan 4.420 nan 0.000 0.265 367 P C -0.849 176.541 177.300 0.150 0.000 1.193 367 P CA -0.066 63.112 63.100 0.130 0.000 0.765 367 P CB 0.116 31.881 31.700 0.108 0.000 0.823 368 Y N 2.850 123.196 120.300 0.078 0.000 2.805 368 Y HA 0.124 4.676 4.550 0.003 0.000 0.331 368 Y C 1.754 177.699 175.900 0.074 0.000 1.241 368 Y CA 1.807 59.955 58.100 0.080 0.000 1.546 368 Y CB -0.305 38.194 38.460 0.065 0.000 1.248 368 Y HN 0.821 nan 8.280 nan 0.000 0.559 369 G N 4.757 113.270 108.800 -0.478 0.000 2.186 369 G HA2 -0.321 3.641 3.960 0.004 0.000 0.266 369 G HA3 -0.321 3.641 3.960 0.004 0.000 0.266 369 G C 0.242 175.123 174.900 -0.033 0.000 0.982 369 G CA 0.193 45.126 45.100 -0.279 0.000 0.670 369 G HN 0.556 nan 8.290 nan 0.000 0.533 370 R N 0.646 121.155 120.500 0.014 0.000 2.308 370 R HA 0.292 4.635 4.340 0.004 0.000 0.325 370 R C 1.156 177.508 176.300 0.087 0.000 1.161 370 R CA -0.164 55.975 56.100 0.065 0.000 1.022 370 R CB 0.370 30.716 30.300 0.077 0.000 1.091 370 R HN 0.594 nan 8.270 nan 0.000 0.497 371 E N 1.118 121.402 120.200 0.139 0.000 2.285 371 E HA -0.149 4.204 4.350 0.004 0.000 0.194 371 E C 0.987 177.744 176.600 0.261 0.000 0.997 371 E CA 0.927 57.496 56.400 0.281 0.000 0.845 371 E CB 0.364 30.301 29.700 0.395 0.000 0.782 371 E HN 0.556 nan 8.360 nan 0.000 0.491 372 D N 0.577 121.058 120.400 0.136 0.000 2.123 372 D HA -0.127 4.516 4.640 0.004 0.000 0.200 372 D C 1.988 178.345 176.300 0.095 0.000 0.976 372 D CA 0.825 54.873 54.000 0.079 0.000 0.831 372 D CB -0.432 40.397 40.800 0.048 0.000 0.974 372 D HN 0.060 nan 8.370 nan 0.000 0.469 373 V N 0.822 120.797 119.914 0.100 0.000 2.427 373 V HA -0.175 3.947 4.120 0.004 0.000 0.248 373 V C 2.627 178.794 176.094 0.122 0.000 1.051 373 V CA 1.026 63.386 62.300 0.100 0.000 1.048 373 V CB -0.608 31.271 31.823 0.092 0.000 0.666 373 V HN 0.125 nan 8.190 nan 0.000 0.456 374 L N 0.658 121.959 121.223 0.130 0.000 2.046 374 L HA -0.174 4.168 4.340 0.004 0.000 0.208 374 L C 2.405 179.425 176.870 0.249 0.000 1.077 374 L CA 2.124 57.025 54.840 0.101 0.000 0.747 374 L CB -0.845 41.157 42.059 -0.094 0.000 0.896 374 L HN 0.275 nan 8.230 nan 0.000 0.432 375 K N -0.620 120.004 120.400 0.373 0.000 2.057 375 K HA -0.203 4.119 4.320 0.004 0.000 0.207 375 K C 1.946 178.665 176.600 0.200 0.000 1.049 375 K CA 1.729 58.165 56.287 0.248 0.000 0.931 375 K CB -0.100 32.326 32.500 -0.124 0.000 0.714 375 K HN 0.498 nan 8.250 nan 0.000 0.440 376 E N -0.146 120.138 120.200 0.141 0.000 2.072 376 E HA -0.168 4.185 4.350 0.004 0.000 0.191 376 E C 1.977 178.655 176.600 0.130 0.000 0.985 376 E CA 0.990 57.466 56.400 0.126 0.000 0.801 376 E CB -0.072 29.681 29.700 0.089 0.000 0.750 376 E HN 0.425 nan 8.360 nan 0.000 0.452 377 A N 0.989 123.871 122.820 0.104 0.000 1.933 377 A HA -0.125 4.197 4.320 0.004 0.000 0.218 377 A C 2.476 180.080 177.584 0.034 0.000 1.175 377 A CA 1.065 53.095 52.037 -0.011 0.000 0.628 377 A CB -0.532 18.458 19.000 -0.017 0.000 0.814 377 A HN 0.105 nan 8.150 nan 0.000 0.444 378 V N -0.346 119.700 119.914 0.220 0.000 2.427 378 V HA -0.185 3.937 4.120 0.004 0.000 0.248 378 V C 2.972 179.368 176.094 0.504 0.000 1.051 378 V CA 1.800 64.335 62.300 0.391 0.000 1.048 378 V CB -1.028 31.139 31.823 0.573 0.000 0.666 378 V HN 0.609 nan 8.190 nan 0.000 0.456 379 A N 0.385 123.454 122.820 0.415 0.000 1.897 379 A HA -0.173 4.149 4.320 0.004 0.000 0.215 379 A C 2.002 179.741 177.584 0.257 0.000 1.181 379 A CA 2.034 54.239 52.037 0.280 0.000 0.620 379 A CB -0.567 18.594 19.000 0.269 0.000 0.821 379 A HN 0.671 nan 8.150 nan 0.000 0.443 380 N N -1.340 117.479 118.700 0.198 0.000 2.402 380 N HA 0.003 4.745 4.740 0.004 0.000 0.174 380 N C 1.500 177.063 175.510 0.089 0.000 1.027 380 N CA 0.583 53.715 53.050 0.137 0.000 0.891 380 N CB 0.167 38.699 38.487 0.075 0.000 1.016 380 N HN 0.164 nan 8.380 nan 0.000 0.439 381 K N -0.077 120.304 120.400 -0.031 0.000 2.240 381 K HA 0.324 4.647 4.320 0.004 0.000 0.202 381 K C 0.963 177.359 176.600 -0.341 0.000 1.053 381 K CA 0.572 56.711 56.287 -0.246 0.000 0.973 381 K CB 0.847 32.940 32.500 -0.678 0.000 0.924 381 K HN 0.217 nan 8.250 nan 0.000 0.477 382 G N 0.861 109.445 108.800 -0.359 0.000 2.362 382 G HA2 0.019 3.982 3.960 0.004 0.000 0.288 382 G HA3 0.019 3.982 3.960 0.004 0.000 0.288 382 G C -3.117 171.454 174.900 -0.548 0.000 1.305 382 G CA -1.133 43.448 45.100 -0.864 0.000 0.910 382 G HN -0.232 nan 8.290 nan 0.000 0.518 383 P HA 0.377 nan 4.420 nan 0.000 0.265 383 P C -0.282 176.964 177.300 -0.089 0.000 1.187 383 P CA -0.043 62.937 63.100 -0.200 0.000 0.766 383 P CB 1.058 32.656 31.700 -0.170 0.000 0.820 384 V N 3.544 123.462 119.914 0.006 0.000 2.495 384 V HA 0.223 4.345 4.120 0.004 0.000 0.298 384 V C 0.224 176.338 176.094 0.034 0.000 1.031 384 V CA -0.417 61.911 62.300 0.047 0.000 0.871 384 V CB 1.900 33.748 31.823 0.041 0.000 0.988 384 V HN 0.436 nan 8.190 nan 0.000 0.432 385 S N 3.637 119.381 115.700 0.073 0.000 2.549 385 S HA 0.577 5.049 4.470 0.004 0.000 0.279 385 S C -0.119 174.437 174.600 -0.074 0.000 1.321 385 S CA -0.394 57.815 58.200 0.016 0.000 1.054 385 S CB 1.063 64.303 63.200 0.068 0.000 0.899 385 S HN 0.857 nan 8.310 nan 0.000 0.497 386 V N 0.304 120.156 119.914 -0.103 0.000 3.159 386 V HA 1.029 5.151 4.120 0.004 0.000 0.308 386 V C 0.010 176.066 176.094 -0.064 0.000 1.190 386 V CA -1.049 61.184 62.300 -0.112 0.000 1.037 386 V CB 1.638 33.379 31.823 -0.137 0.000 1.060 386 V HN 0.837 nan 8.190 nan 0.000 0.437 387 G N 0.004 108.824 108.800 0.033 0.000 2.448 387 G HA2 0.814 4.776 3.960 0.004 0.000 0.324 387 G HA3 0.814 4.776 3.960 0.004 0.000 0.324 387 G C -0.758 174.162 174.900 0.033 0.000 1.203 387 G CA -0.317 44.835 45.100 0.087 0.000 0.954 387 G HN 1.941 nan 8.290 nan 0.000 0.480 388 V N -1.119 118.796 119.914 0.001 0.000 3.114 388 V HA 0.661 4.784 4.120 0.004 0.000 0.308 388 V C -1.160 174.930 176.094 -0.005 0.000 1.168 388 V CA -1.292 61.007 62.300 -0.002 0.000 1.015 388 V CB 2.170 33.989 31.823 -0.007 0.000 1.050 388 V HN 0.576 nan 8.190 nan 0.000 0.433 389 D N 2.390 122.797 120.400 0.011 0.000 2.344 389 D HA 0.598 5.241 4.640 0.004 0.000 0.253 389 D C 0.593 176.879 176.300 -0.024 0.000 1.255 389 D CA 0.600 54.616 54.000 0.026 0.000 0.894 389 D CB 1.373 42.236 40.800 0.105 0.000 1.067 389 D HN 1.024 nan 8.370 nan 0.000 0.492 390 A N 4.699 127.405 122.820 -0.189 0.000 2.538 390 A HA 0.138 4.461 4.320 0.004 0.000 0.269 390 A C 1.261 178.724 177.584 -0.203 0.000 1.231 390 A CA -0.372 51.363 52.037 -0.503 0.000 0.948 390 A CB 0.131 18.444 19.000 -1.145 0.000 1.110 390 A HN 0.512 nan 8.150 nan 0.000 0.529 391 R N 0.939 121.317 120.500 -0.204 0.000 3.385 391 R HA 0.126 4.468 4.340 0.004 0.000 0.236 391 R C -0.918 175.083 176.300 -0.499 0.000 1.663 391 R CA 0.265 56.182 56.100 -0.304 0.000 1.444 391 R CB -0.517 29.580 30.300 -0.339 0.000 1.218 391 R HN 0.621 nan 8.270 nan 0.000 0.575 392 H N -1.382 117.788 119.070 0.167 0.000 2.717 392 H HA 0.172 4.729 4.556 0.002 0.000 0.366 392 H C -1.651 173.857 175.328 0.300 0.000 1.132 392 H CA -2.078 54.098 56.048 0.214 0.000 1.180 392 H CB 1.775 31.690 29.762 0.255 0.000 1.678 392 H HN -0.154 nan 8.280 nan 0.000 0.537 393 P HA -0.208 nan 4.420 nan 0.000 0.218 393 P C 1.285 178.861 177.300 0.460 0.000 1.148 393 P CA 1.608 64.902 63.100 0.324 0.000 0.822 393 P CB 0.228 32.045 31.700 0.194 0.000 0.784 394 S N -1.040 114.949 115.700 0.481 0.000 2.399 394 S HA -0.193 4.280 4.470 0.004 0.000 0.231 394 S C 1.925 176.899 174.600 0.623 0.000 1.022 394 S CA 0.731 59.257 58.200 0.543 0.000 0.983 394 S CB -1.682 61.856 63.200 0.563 0.000 0.803 394 S HN 0.031 nan 8.310 nan 0.000 0.480 395 F N 1.689 121.911 119.950 0.454 0.000 2.128 395 F HA 0.109 4.638 4.527 0.004 0.000 0.295 395 F C 1.917 178.007 175.800 0.483 0.000 1.100 395 F CA 0.829 58.928 58.000 0.165 0.000 1.260 395 F CB -0.617 38.461 39.000 0.130 0.000 1.009 395 F HN 0.244 nan 8.300 nan 0.000 0.476 396 F N 0.758 121.122 119.950 0.691 0.000 2.161 396 F HA -0.160 4.372 4.527 0.009 0.000 0.300 396 F C 1.524 177.624 175.800 0.501 0.000 1.089 396 F CA 1.722 60.131 58.000 0.683 0.000 1.282 396 F CB -0.330 38.921 39.000 0.418 0.000 1.010 396 F HN -0.078 nan 8.300 nan 0.000 0.485 397 L N -0.578 120.942 121.223 0.495 0.000 2.592 397 L HA 0.008 4.351 4.340 0.004 0.000 0.227 397 L C 0.010 176.934 176.870 0.089 0.000 1.127 397 L CA -0.407 54.587 54.840 0.257 0.000 0.884 397 L CB -1.042 41.202 42.059 0.309 0.000 1.065 397 L HN 0.094 nan 8.230 nan 0.000 0.457 398 Y N 1.954 122.203 120.300 -0.085 0.000 2.717 398 Y HA -0.120 4.432 4.550 0.003 0.000 0.330 398 Y C 1.303 176.975 175.900 -0.381 0.000 1.217 398 Y CA 0.515 58.469 58.100 -0.243 0.000 1.506 398 Y CB 0.412 38.605 38.460 -0.446 0.000 1.268 398 Y HN 0.074 nan 8.280 nan 0.000 0.561 399 R N 2.607 122.485 120.500 -1.038 0.000 2.197 399 R HA 0.262 4.604 4.340 0.004 0.000 0.188 399 R C -0.133 175.540 176.300 -1.046 0.000 1.015 399 R CA 0.640 56.247 56.100 -0.821 0.000 1.132 399 R CB 0.221 30.268 30.300 -0.422 0.000 1.134 399 R HN 0.636 nan 8.270 nan 0.000 0.560 400 S N -0.938 114.097 115.700 -1.108 0.000 2.661 400 S HA 0.657 5.130 4.470 0.004 0.000 0.268 400 S C -0.141 174.298 174.600 -0.268 0.000 1.162 400 S CA -0.238 57.599 58.200 -0.605 0.000 0.817 400 S CB 1.558 64.580 63.200 -0.296 0.000 1.141 400 S HN 0.589 nan 8.310 nan 0.000 0.477 401 G N -0.601 108.184 108.800 -0.024 0.000 2.698 401 G HA2 0.047 4.009 3.960 0.004 0.000 0.225 401 G HA3 0.047 4.009 3.960 0.004 0.000 0.225 401 G C -0.963 174.061 174.900 0.207 0.000 1.345 401 G CA -0.417 44.725 45.100 0.071 0.000 0.871 401 G HN 1.723 nan 8.290 nan 0.000 0.540 402 V N 0.973 120.997 119.914 0.183 0.000 2.350 402 V HA 0.442 4.564 4.120 0.004 0.000 0.276 402 V C 0.199 176.467 176.094 0.291 0.000 1.028 402 V CA -0.445 61.982 62.300 0.212 0.000 0.860 402 V CB 1.074 33.005 31.823 0.181 0.000 0.990 402 V HN 0.827 nan 8.190 nan 0.000 0.453 403 Y N 6.292 126.702 120.300 0.184 0.000 2.465 403 Y HA 0.356 4.907 4.550 0.002 0.000 0.331 403 Y C -0.738 175.331 175.900 0.281 0.000 1.102 403 Y CA -0.121 58.100 58.100 0.201 0.000 1.358 403 Y CB 0.259 38.718 38.460 -0.001 0.000 1.213 403 Y HN 0.636 nan 8.280 nan 0.000 0.525 404 Y N 5.634 125.668 120.300 -0.444 0.000 2.361 404 Y HA 0.383 4.936 4.550 0.006 0.000 0.328 404 Y C -1.655 173.987 175.900 -0.429 0.000 1.044 404 Y CA -1.071 56.783 58.100 -0.410 0.000 1.085 404 Y CB 1.192 39.460 38.460 -0.319 0.000 1.194 404 Y HN 0.638 nan 8.280 nan 0.000 0.438 405 E N 9.052 128.798 120.200 -0.756 0.000 2.207 405 E HA 0.444 4.796 4.350 0.004 0.000 0.250 405 E C -2.340 173.959 176.600 -0.501 0.000 0.890 405 E CA -2.896 53.187 56.400 -0.529 0.000 0.749 405 E CB 1.500 30.977 29.700 -0.372 0.000 1.193 405 E HN 0.381 nan 8.360 nan 0.000 0.423 406 P HA -0.150 nan 4.420 nan 0.000 0.217 406 P C 0.532 177.754 177.300 -0.131 0.000 1.148 406 P CA 0.959 63.961 63.100 -0.163 0.000 0.828 406 P CB 0.374 32.099 31.700 0.041 0.000 0.783 407 S N -1.474 114.114 115.700 -0.188 0.000 2.603 407 S HA 0.015 4.487 4.470 0.004 0.000 0.220 407 S C 1.132 175.542 174.600 -0.316 0.000 0.967 407 S CA -0.196 57.895 58.200 -0.181 0.000 0.920 407 S CB -0.997 62.128 63.200 -0.125 0.000 0.773 407 S HN 0.240 nan 8.310 nan 0.000 0.529 408 c N 3.320 121.670 118.600 -0.417 0.000 2.679 408 c HA 0.398 4.970 4.570 0.004 0.000 0.417 408 c C 1.436 175.463 174.090 -0.105 0.000 1.302 408 c CA -0.043 56.077 56.329 -0.349 0.000 1.973 408 c CB -0.171 42.039 42.510 -0.499 0.000 2.715 408 c HN 0.647 nan 8.230 nan 0.000 0.628 409 T N 1.461 116.030 114.554 0.026 0.000 2.807 409 T HA 0.350 4.702 4.350 0.004 0.000 0.277 409 T C 0.155 174.880 174.700 0.042 0.000 1.006 409 T CA -0.393 61.736 62.100 0.049 0.000 1.006 409 T CB 1.325 70.245 68.868 0.088 0.000 1.274 409 T HN 0.560 nan 8.240 nan 0.000 0.569 410 Q N -0.103 119.738 119.800 0.068 0.000 2.360 410 Q HA 0.273 4.615 4.340 0.004 0.000 0.202 410 Q C -0.189 175.868 176.000 0.095 0.000 0.915 410 Q CA 0.044 55.900 55.803 0.089 0.000 0.943 410 Q CB 0.106 28.930 28.738 0.144 0.000 1.064 410 Q HN 0.507 nan 8.270 nan 0.000 0.511 411 N N 1.287 120.032 118.700 0.075 0.000 2.448 411 N HA 0.059 4.801 4.740 0.004 0.000 0.250 411 N C -0.525 175.015 175.510 0.051 0.000 1.136 411 N CA 0.014 53.099 53.050 0.060 0.000 0.953 411 N CB 0.835 39.347 38.487 0.042 0.000 1.251 411 N HN 0.068 nan 8.380 nan 0.000 0.502 412 V N 0.815 120.765 119.914 0.060 0.000 2.740 412 V HA 0.247 4.369 4.120 0.004 0.000 0.303 412 V C 0.698 176.823 176.094 0.051 0.000 1.054 412 V CA -0.281 62.056 62.300 0.061 0.000 1.106 412 V CB 0.808 32.691 31.823 0.100 0.000 0.957 412 V HN 0.721 nan 8.190 nan 0.000 0.486 413 N N 0.041 118.771 118.700 0.050 0.000 1.986 413 N HA 0.173 4.915 4.740 0.004 0.000 0.227 413 N C -0.318 175.253 175.510 0.102 0.000 1.387 413 N CA -0.228 52.847 53.050 0.041 0.000 0.810 413 N CB -0.024 38.460 38.487 -0.005 0.000 1.140 413 N HN 0.878 nan 8.380 nan 0.000 0.504 414 H N 0.222 119.272 119.070 -0.034 0.000 2.667 414 H HA 0.737 5.295 4.556 0.005 0.000 0.353 414 H C -0.709 174.610 175.328 -0.014 0.000 1.072 414 H CA -0.949 55.072 56.048 -0.044 0.000 1.214 414 H CB 1.538 31.190 29.762 -0.182 0.000 1.600 414 H HN 0.223 nan 8.280 nan 0.000 0.527 415 G N 3.758 112.543 108.800 -0.025 0.000 2.322 415 G HA2 0.554 4.517 3.960 0.004 0.000 0.309 415 G HA3 0.554 4.517 3.960 0.004 0.000 0.309 415 G C -0.571 174.101 174.900 -0.380 0.000 1.121 415 G CA 0.068 45.098 45.100 -0.117 0.000 0.886 415 G HN 0.656 nan 8.290 nan 0.000 0.447 416 V N 0.432 120.147 119.914 -0.331 0.000 3.087 416 V HA 0.868 4.990 4.120 0.004 0.000 0.311 416 V C -1.185 174.817 176.094 -0.154 0.000 1.333 416 V CA -1.313 60.792 62.300 -0.324 0.000 1.054 416 V CB 1.617 33.198 31.823 -0.404 0.000 1.123 416 V HN 0.729 nan 8.190 nan 0.000 0.473 417 L N 0.384 121.545 121.223 -0.102 0.000 2.410 417 L HA 0.790 5.132 4.340 0.004 0.000 0.270 417 L C -0.866 176.030 176.870 0.044 0.000 0.983 417 L CA -0.366 54.462 54.840 -0.021 0.000 0.822 417 L CB 1.969 44.029 42.059 0.002 0.000 1.285 417 L HN 0.623 nan 8.230 nan 0.000 0.409 418 V N 5.855 125.803 119.914 0.056 0.000 2.385 418 V HA 0.224 4.346 4.120 0.004 0.000 0.269 418 V C 0.784 177.013 176.094 0.224 0.000 1.043 418 V CA 0.106 62.492 62.300 0.143 0.000 0.906 418 V CB 1.285 33.141 31.823 0.056 0.000 0.995 418 V HN 0.677 nan 8.190 nan 0.000 0.467 419 V N 2.088 122.186 119.914 0.307 0.000 3.427 419 V HA 0.837 4.959 4.120 0.004 0.000 0.305 419 V C 0.585 176.935 176.094 0.428 0.000 1.412 419 V CA 0.632 63.154 62.300 0.371 0.000 1.086 419 V CB -0.107 31.922 31.823 0.343 0.000 0.964 419 V HN 0.966 nan 8.190 nan 0.000 0.439 420 G N -0.016 109.014 108.800 0.383 0.000 2.320 420 G HA2 0.548 4.510 3.960 0.004 0.000 0.296 420 G HA3 0.548 4.510 3.960 0.004 0.000 0.296 420 G C -1.658 173.453 174.900 0.351 0.000 1.306 420 G CA -0.061 45.171 45.100 0.220 0.000 0.836 420 G HN 1.139 nan 8.290 nan 0.000 0.517 421 Y N -2.320 118.046 120.300 0.109 0.000 2.677 421 Y HA 0.884 5.436 4.550 0.004 0.000 0.334 421 Y C 0.198 175.866 175.900 -0.387 0.000 1.196 421 Y CA -0.635 57.382 58.100 -0.138 0.000 1.059 421 Y CB 1.131 39.441 38.460 -0.250 0.000 1.315 421 Y HN 2.012 nan 8.280 nan 0.000 0.455 422 G N 0.686 109.144 108.800 -0.570 0.000 2.364 422 G HA2 0.470 4.432 3.960 0.004 0.000 0.286 422 G HA3 0.470 4.432 3.960 0.004 0.000 0.286 422 G C -2.379 172.021 174.900 -0.833 0.000 1.241 422 G CA -0.336 44.426 45.100 -0.563 0.000 0.887 422 G HN 1.269 nan 8.290 nan 0.000 0.484 423 D N -1.687 118.470 120.400 -0.405 0.000 2.947 423 D HA 0.506 5.148 4.640 0.004 0.000 0.224 423 D C -1.282 175.108 176.300 0.150 0.000 1.230 423 D CA -0.650 53.262 54.000 -0.147 0.000 0.871 423 D CB 2.201 42.933 40.800 -0.113 0.000 1.671 423 D HN 0.495 nan 8.370 nan 0.000 0.507 424 L N 2.919 124.304 121.223 0.269 0.000 2.287 424 L HA 0.434 4.776 4.340 0.004 0.000 0.280 424 L C -0.148 176.775 176.870 0.089 0.000 1.055 424 L CA -0.143 54.817 54.840 0.200 0.000 0.863 424 L CB -0.428 41.744 42.059 0.188 0.000 1.245 424 L HN 0.569 nan 8.230 nan 0.000 0.432 425 N N 4.460 123.191 118.700 0.052 0.000 2.714 425 N HA -0.239 4.504 4.740 0.004 0.000 0.252 425 N C 1.027 176.543 175.510 0.010 0.000 1.014 425 N CA 1.129 54.191 53.050 0.021 0.000 0.735 425 N CB -0.983 37.513 38.487 0.014 0.000 0.924 425 N HN 1.091 nan 8.380 nan 0.000 0.540 426 G N -1.457 107.345 108.800 0.003 0.000 2.213 426 G HA2 -0.303 3.660 3.960 0.004 0.000 0.236 426 G HA3 -0.303 3.660 3.960 0.004 0.000 0.236 426 G C -0.055 174.834 174.900 -0.018 0.000 0.991 426 G CA 0.324 45.414 45.100 -0.017 0.000 0.629 426 G HN 0.307 nan 8.290 nan 0.000 0.517 427 K N 1.946 122.356 120.400 0.017 0.000 2.267 427 K HA 0.373 4.695 4.320 0.004 0.000 0.282 427 K C 0.355 176.982 176.600 0.046 0.000 1.078 427 K CA -0.222 56.082 56.287 0.028 0.000 0.903 427 K CB 1.022 33.562 32.500 0.068 0.000 1.111 427 K HN 0.577 nan 8.250 nan 0.000 0.475 428 E N 2.455 122.627 120.200 -0.047 0.000 2.373 428 E HA 0.121 4.474 4.350 0.004 0.000 0.267 428 E C -0.488 176.054 176.600 -0.096 0.000 1.032 428 E CA -0.032 56.268 56.400 -0.167 0.000 0.889 428 E CB 0.484 30.038 29.700 -0.242 0.000 0.984 428 E HN 0.398 nan 8.360 nan 0.000 0.425 429 Y N -0.690 119.527 120.300 -0.138 0.000 2.655 429 Y HA 0.575 5.127 4.550 0.004 0.000 0.336 429 Y C -1.736 174.098 175.900 -0.109 0.000 1.154 429 Y CA -1.788 56.267 58.100 -0.074 0.000 1.055 429 Y CB 0.760 39.258 38.460 0.063 0.000 1.295 429 Y HN 0.436 nan 8.280 nan 0.000 0.465 430 W N 2.458 124.016 121.300 0.430 0.000 2.478 430 W HA 0.615 5.277 4.660 0.003 0.000 0.318 430 W C -1.093 175.702 176.519 0.460 0.000 1.062 430 W CA -0.858 56.705 57.345 0.363 0.000 1.210 430 W CB 1.948 31.556 29.460 0.248 0.000 1.325 430 W HN 0.513 nan 8.180 nan 0.000 0.496 431 L N 4.983 126.609 121.223 0.673 0.000 2.278 431 L HA 0.530 4.873 4.340 0.004 0.000 0.287 431 L C -0.626 176.478 176.870 0.389 0.000 1.072 431 L CA -0.294 54.817 54.840 0.451 0.000 0.819 431 L CB 0.367 42.638 42.059 0.353 0.000 1.176 431 L HN 0.196 nan 8.230 nan 0.000 0.435 432 V N 5.502 125.610 119.914 0.323 0.000 2.495 432 V HA 0.419 4.541 4.120 0.004 0.000 0.298 432 V C -0.099 176.123 176.094 0.214 0.000 1.031 432 V CA -0.951 61.488 62.300 0.232 0.000 0.871 432 V CB 1.716 33.617 31.823 0.129 0.000 0.988 432 V HN 0.676 nan 8.190 nan 0.000 0.432 433 K N 3.705 124.164 120.400 0.098 0.000 2.234 433 K HA 0.363 4.685 4.320 0.004 0.000 0.277 433 K C -0.383 176.052 176.600 -0.275 0.000 1.038 433 K CA -0.389 55.763 56.287 -0.226 0.000 0.888 433 K CB 0.750 33.176 32.500 -0.124 0.000 1.091 433 K HN 0.722 nan 8.250 nan 0.000 0.467 434 N N 0.745 119.218 118.700 -0.378 0.000 2.478 434 N HA 0.182 4.925 4.740 0.004 0.000 0.275 434 N C -0.660 174.585 175.510 -0.442 0.000 1.221 434 N CA -0.476 52.290 53.050 -0.473 0.000 0.979 434 N CB 1.364 39.418 38.487 -0.722 0.000 1.202 434 N HN 0.489 nan 8.380 nan 0.000 0.564 435 S N -0.142 115.280 115.700 -0.464 0.000 2.592 435 S HA 0.286 4.758 4.470 0.004 0.000 0.243 435 S C -0.669 173.875 174.600 -0.093 0.000 1.160 435 S CA -0.683 57.285 58.200 -0.388 0.000 1.145 435 S CB -0.540 62.378 63.200 -0.470 0.000 0.909 435 S HN 0.538 nan 8.310 nan 0.000 0.487 436 W N 1.913 123.057 121.300 -0.259 0.000 2.693 436 W HA 0.632 5.293 4.660 0.003 0.000 0.415 436 W C 0.986 177.588 176.519 0.137 0.000 0.932 436 W CA -0.693 56.576 57.345 -0.127 0.000 2.200 436 W CB -0.448 28.887 29.460 -0.208 0.000 1.188 436 W HN 0.744 nan 8.180 nan 0.000 0.665 437 G N 0.599 109.561 108.800 0.270 0.000 2.690 437 G HA2 -0.273 3.689 3.960 0.004 0.000 0.686 437 G HA3 -0.273 3.689 3.960 0.004 0.000 0.686 437 G C 0.453 175.485 174.900 0.219 0.000 1.277 437 G CA -0.276 44.953 45.100 0.214 0.000 0.799 437 G HN 0.645 nan 8.290 nan 0.000 0.613 438 H N -0.252 118.855 119.070 0.061 0.000 2.556 438 H HA 0.170 4.728 4.556 0.004 0.000 0.268 438 H C 1.526 176.899 175.328 0.075 0.000 0.996 438 H CA 0.446 56.533 56.048 0.065 0.000 1.157 438 H CB 0.137 29.928 29.762 0.048 0.000 1.355 438 H HN 0.315 nan 8.280 nan 0.000 0.597 439 N N 0.746 119.633 118.700 0.312 0.000 2.422 439 N HA -0.039 4.703 4.740 0.004 0.000 0.181 439 N C 0.008 175.587 175.510 0.115 0.000 1.080 439 N CA 0.009 53.135 53.050 0.127 0.000 0.893 439 N CB 0.111 38.663 38.487 0.107 0.000 0.973 439 N HN 0.301 nan 8.380 nan 0.000 0.456 440 F N 1.869 121.861 119.950 0.069 0.000 2.443 440 F HA 0.392 4.921 4.527 0.003 0.000 0.353 440 F C 1.514 177.338 175.800 0.041 0.000 1.101 440 F CA 0.116 58.146 58.000 0.050 0.000 1.226 440 F CB 0.377 39.441 39.000 0.107 0.000 1.140 440 F HN 0.248 nan 8.300 nan 0.000 0.557 441 G N 5.143 113.408 108.800 -0.892 0.000 2.661 441 G HA2 -0.335 3.628 3.960 0.004 0.000 0.327 441 G HA3 -0.335 3.628 3.960 0.004 0.000 0.327 441 G C -0.409 174.377 174.900 -0.190 0.000 1.320 441 G CA 0.575 45.351 45.100 -0.541 0.000 0.997 441 G HN 0.827 nan 8.290 nan 0.000 0.543 442 E N 1.203 121.403 120.200 -0.001 0.000 2.028 442 E HA 0.430 4.782 4.350 0.004 0.000 0.266 442 E C 0.164 176.866 176.600 0.170 0.000 0.962 442 E CA -0.223 56.199 56.400 0.036 0.000 0.784 442 E CB 0.981 30.698 29.700 0.028 0.000 1.114 442 E HN 0.443 nan 8.360 nan 0.000 0.414 443 E N 1.652 121.920 120.200 0.114 0.000 2.791 443 E HA -0.247 4.106 4.350 0.004 0.000 0.271 443 E C 0.681 177.450 176.600 0.282 0.000 1.044 443 E CA 1.191 57.708 56.400 0.194 0.000 0.814 443 E CB -1.430 28.415 29.700 0.241 0.000 1.400 443 E HN 1.083 nan 8.360 nan 0.000 0.423 444 G N -1.733 107.199 108.800 0.221 0.000 2.176 444 G HA2 -0.329 3.633 3.960 0.004 0.000 0.232 444 G HA3 -0.329 3.633 3.960 0.004 0.000 0.232 444 G C -0.087 174.793 174.900 -0.033 0.000 0.986 444 G CA 0.267 45.445 45.100 0.129 0.000 0.643 444 G HN 0.216 nan 8.290 nan 0.000 0.522 445 Y N -0.389 120.024 120.300 0.189 0.000 2.496 445 Y HA 0.806 5.358 4.550 0.004 0.000 0.331 445 Y C 0.494 176.463 175.900 0.114 0.000 1.140 445 Y CA -0.977 57.204 58.100 0.135 0.000 1.166 445 Y CB 1.735 40.243 38.460 0.080 0.000 1.249 445 Y HN 0.256 nan 8.280 nan 0.000 0.479 446 I N 1.733 122.397 120.570 0.157 0.000 2.619 446 I HA 0.484 4.656 4.170 0.004 0.000 0.292 446 I C -1.261 174.747 176.117 -0.180 0.000 1.100 446 I CA -0.947 60.194 61.300 -0.266 0.000 1.043 446 I CB 1.457 39.072 38.000 -0.641 0.000 1.239 446 I HN 0.610 nan 8.210 nan 0.000 0.420 447 R N 7.845 128.203 120.500 -0.236 0.000 2.207 447 R HA 0.540 4.883 4.340 0.004 0.000 0.334 447 R C -0.929 175.412 176.300 0.068 0.000 1.013 447 R CA -0.441 55.617 56.100 -0.070 0.000 0.858 447 R CB 1.334 31.443 30.300 -0.318 0.000 1.094 447 R HN 0.593 nan 8.270 nan 0.000 0.457 448 M N 1.691 121.458 119.600 0.280 0.000 2.423 448 M HA 0.356 4.838 4.480 0.004 0.000 0.335 448 M C 0.234 176.828 176.300 0.491 0.000 1.177 448 M CA -0.790 54.764 55.300 0.424 0.000 1.038 448 M CB 2.001 34.872 32.600 0.452 0.000 1.641 448 M HN 0.581 nan 8.290 nan 0.000 0.455 449 A N 2.777 125.872 122.820 0.458 0.000 2.548 449 A HA 0.196 4.518 4.320 0.004 0.000 0.247 449 A C -0.059 177.739 177.584 0.356 0.000 1.067 449 A CA 0.301 52.530 52.037 0.319 0.000 0.757 449 A CB -0.025 19.093 19.000 0.196 0.000 0.996 449 A HN 0.895 nan 8.150 nan 0.000 0.504 450 R N 2.521 123.082 120.500 0.102 0.000 2.604 450 R HA 0.349 4.691 4.340 0.004 0.000 0.287 450 R C -0.132 176.147 176.300 -0.036 0.000 0.970 450 R CA -0.492 55.539 56.100 -0.114 0.000 0.946 450 R CB 0.431 30.240 30.300 -0.819 0.000 1.127 450 R HN 0.828 nan 8.270 nan 0.000 0.473 451 N N 2.211 120.942 118.700 0.052 0.000 2.735 451 N HA -0.154 4.588 4.740 0.004 0.000 0.248 451 N C -1.107 174.437 175.510 0.055 0.000 1.083 451 N CA 0.915 53.987 53.050 0.038 0.000 0.703 451 N CB -0.429 38.022 38.487 -0.061 0.000 1.005 451 N HN 0.603 nan 8.380 nan 0.000 0.550 452 K N -0.037 120.439 120.400 0.126 0.000 3.010 452 K HA 0.355 4.677 4.320 0.004 0.000 0.211 452 K C 0.963 177.675 176.600 0.188 0.000 1.146 452 K CA 0.284 56.642 56.287 0.118 0.000 1.070 452 K CB 0.014 32.575 32.500 0.103 0.000 0.908 452 K HN 0.400 nan 8.250 nan 0.000 0.463 453 G N 2.592 111.487 108.800 0.159 0.000 2.289 453 G HA2 -0.306 3.656 3.960 0.004 0.000 0.280 453 G HA3 -0.306 3.656 3.960 0.004 0.000 0.280 453 G C 0.117 175.125 174.900 0.180 0.000 1.089 453 G CA 0.208 45.402 45.100 0.156 0.000 0.939 453 G HN 0.467 nan 8.290 nan 0.000 0.499 454 N N -1.266 117.547 118.700 0.187 0.000 2.725 454 N HA -0.223 4.519 4.740 0.004 0.000 0.251 454 N C 0.185 175.807 175.510 0.187 0.000 1.031 454 N CA 1.574 54.717 53.050 0.154 0.000 0.720 454 N CB -1.477 37.043 38.487 0.054 0.000 0.930 454 N HN 1.193 nan 8.380 nan 0.000 0.543 455 H N 0.360 119.530 119.070 0.168 0.000 3.125 455 H HA 0.131 4.689 4.556 0.004 0.000 0.310 455 H C 1.126 176.540 175.328 0.143 0.000 0.980 455 H CA 1.409 57.553 56.048 0.160 0.000 1.422 455 H CB -0.019 29.882 29.762 0.231 0.000 1.432 455 H HN 0.447 nan 8.280 nan 0.000 0.577 456 c N 3.240 121.645 118.600 -0.325 0.000 4.326 456 c HA -0.173 4.399 4.570 0.004 0.000 0.284 456 c C 1.734 175.808 174.090 -0.027 0.000 1.419 456 c CA 1.207 57.426 56.329 -0.184 0.000 1.920 456 c CB -2.303 40.133 42.510 -0.123 0.000 1.306 456 c HN 1.441 nan 8.230 nan 0.000 0.786 457 G N -0.539 108.257 108.800 -0.006 0.000 2.168 457 G HA2 -0.333 3.630 3.960 0.004 0.000 0.257 457 G HA3 -0.333 3.630 3.960 0.004 0.000 0.257 457 G C 0.567 175.444 174.900 -0.039 0.000 0.997 457 G CA 0.568 45.659 45.100 -0.015 0.000 0.708 457 G HN 1.073 nan 8.290 nan 0.000 0.520 458 I N 0.543 121.100 120.570 -0.021 0.000 2.236 458 I HA -0.028 4.145 4.170 0.004 0.000 0.249 458 I C 2.416 178.423 176.117 -0.184 0.000 1.102 458 I CA 2.916 64.161 61.300 -0.092 0.000 1.365 458 I CB 0.003 37.960 38.000 -0.070 0.000 1.051 458 I HN 0.662 nan 8.210 nan 0.000 0.420 459 A N -1.683 121.040 122.820 -0.162 0.000 2.500 459 A HA 0.292 4.614 4.320 0.004 0.000 0.267 459 A C 1.996 179.433 177.584 -0.245 0.000 1.290 459 A CA 0.401 52.324 52.037 -0.188 0.000 0.928 459 A CB -0.354 18.567 19.000 -0.131 0.000 1.066 459 A HN 0.319 nan 8.150 nan 0.000 0.516 460 S N -0.638 114.904 115.700 -0.263 0.000 2.387 460 S HA 0.056 4.528 4.470 0.004 0.000 0.226 460 S C 0.239 174.880 174.600 0.068 0.000 1.026 460 S CA 0.893 58.851 58.200 -0.403 0.000 0.972 460 S CB -0.154 62.938 63.200 -0.179 0.000 0.814 460 S HN 0.653 nan 8.310 nan 0.000 0.477 461 F N 2.899 122.817 119.950 -0.054 0.000 2.708 461 F HA 0.427 4.956 4.527 0.005 0.000 0.344 461 F C -3.111 172.703 175.800 0.024 0.000 1.447 461 F CA -2.897 55.122 58.000 0.032 0.000 1.140 461 F CB 1.060 40.100 39.000 0.066 0.000 1.657 461 F HN -0.088 nan 8.300 nan 0.000 0.598 462 P HA 0.562 nan 4.420 nan 0.000 0.296 462 P C -1.214 176.050 177.300 -0.061 0.000 1.301 462 P CA -0.324 62.726 63.100 -0.085 0.000 0.862 462 P CB 2.192 33.867 31.700 -0.043 0.000 1.046 463 S N 1.467 117.154 115.700 -0.022 0.000 2.547 463 S HA 0.764 5.237 4.470 0.004 0.000 0.270 463 S C -1.442 173.259 174.600 0.168 0.000 1.150 463 S CA -0.761 57.474 58.200 0.058 0.000 0.850 463 S CB 1.125 64.366 63.200 0.070 0.000 1.118 463 S HN 0.567 nan 8.310 nan 0.000 0.461 464 Y N -1.048 119.252 120.300 0.001 0.000 2.534 464 Y HA 0.925 5.477 4.550 0.004 0.000 0.345 464 Y C -3.373 172.296 175.900 -0.384 0.000 1.031 464 Y CA -2.436 55.560 58.100 -0.172 0.000 1.022 464 Y CB 1.559 39.948 38.460 -0.119 0.000 1.292 464 Y HN 0.593 nan 8.280 nan 0.000 0.459 465 P HA 0.484 nan 4.420 nan 0.000 0.286 465 P C -1.427 175.762 177.300 -0.185 0.000 1.292 465 P CA -0.470 62.274 63.100 -0.593 0.000 0.842 465 P CB 2.603 33.729 31.700 -0.957 0.000 1.207 466 E N -0.365 119.749 120.200 -0.142 0.000 2.331 466 E HA 0.457 4.810 4.350 0.004 0.000 0.275 466 E C -0.408 176.159 176.600 -0.055 0.000 0.895 466 E CA -0.699 55.669 56.400 -0.053 0.000 0.753 466 E CB 2.016 31.711 29.700 -0.008 0.000 1.216 466 E HN 0.334 nan 8.360 nan 0.000 0.434 467 I N 0.000 120.547 120.570 -0.038 0.000 2.984 467 I HA 0.000 4.172 4.170 0.004 0.000 0.288 467 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 467 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 467 I HN 0.000 nan 8.210 nan 0.000 0.494