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 2gq0_1_B DATA FIRST_RESID 231 DATA SEQUENCE QALWTRNKSE ITDEEYKEFY KHIAHDFNDP LTWSHNRVEG KQEYTSLLYI DATA SEQUENCE PSQAPWDMWN RDHKHGLKLY VQRVFIMDDA EQFMPNYLRF VRGLIDSSDL DATA SEQUENCE PLNVSREILQ DSTVTRNLRN ALTKRVLQML EKLAKDDAEK YQTFWQQFGL DATA SEQUENCE VLKEGPAEDF ANQEAIAKLL RFASTHTDSS AQTVSLEDYV SRMKEGQEKI DATA SEQUENCE YYITADSYAA AKSSPHLELL RKKGIEVLLL SDRIDEWMMN YLTEFDGKPF DATA SEQUENCE QSVSKVDESL EKLA 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 231 Q HA 0.000 nan 4.340 nan 0.000 0.214 231 Q C 0.000 175.815 176.000 -0.309 0.000 1.003 231 Q CA 0.000 55.676 55.803 -0.212 0.000 1.022 231 Q CB 0.000 28.603 28.738 -0.225 0.000 1.108 232 A N 0.929 123.454 122.820 -0.492 0.000 2.565 232 A HA 0.151 4.471 4.320 0.001 0.000 0.237 232 A C 0.823 177.900 177.584 -0.845 0.000 1.053 232 A CA 0.086 51.605 52.037 -0.863 0.000 0.755 232 A CB -0.045 17.940 19.000 -1.691 0.000 0.980 232 A HN 0.821 nan 8.150 nan 0.000 0.506 233 L N 2.308 123.162 121.223 -0.615 0.000 2.043 233 L HA -0.183 4.158 4.340 0.001 0.000 0.212 233 L C 2.120 178.730 176.870 -0.433 0.000 1.075 233 L CA 2.565 57.114 54.840 -0.485 0.000 0.752 233 L CB -0.328 41.387 42.059 -0.574 0.000 0.891 233 L HN 1.027 nan 8.230 nan 0.000 0.432 234 W N -0.992 120.061 121.300 -0.412 0.000 2.699 234 W HA 0.016 4.676 4.660 0.001 0.000 0.249 234 W C 1.978 178.525 176.519 0.047 0.000 1.280 234 W CA 0.825 58.008 57.345 -0.270 0.000 1.345 234 W CB -1.429 27.863 29.460 -0.280 0.000 1.128 234 W HN 0.194 nan 8.180 nan 0.000 0.642 235 T N -1.861 112.449 114.554 -0.407 0.000 3.081 235 T HA 0.288 4.639 4.350 0.001 0.000 0.250 235 T C 0.881 175.505 174.700 -0.127 0.000 1.100 235 T CA -0.386 61.569 62.100 -0.240 0.000 1.038 235 T CB -0.150 68.489 68.868 -0.382 0.000 0.962 235 T HN 0.082 nan 8.240 nan 0.000 0.516 236 R N 1.657 122.092 120.500 -0.110 0.000 2.577 236 R HA 0.384 4.725 4.340 0.001 0.000 0.269 236 R C 0.051 176.349 176.300 -0.002 0.000 1.084 236 R CA -0.771 55.285 56.100 -0.074 0.000 1.163 236 R CB 0.270 30.500 30.300 -0.116 0.000 1.100 236 R HN 0.219 nan 8.270 nan 0.000 0.547 237 N N 1.570 120.257 118.700 -0.022 0.000 2.492 237 N HA -0.036 4.705 4.740 0.001 0.000 0.262 237 N C 0.487 176.020 175.510 0.038 0.000 1.202 237 N CA 0.285 53.329 53.050 -0.010 0.000 0.926 237 N CB 1.015 39.493 38.487 -0.015 0.000 1.078 237 N HN 0.417 nan 8.380 nan 0.000 0.454 238 K N 0.643 121.075 120.400 0.054 0.000 2.097 238 K HA -0.141 4.180 4.320 0.001 0.000 0.206 238 K C 1.960 178.658 176.600 0.164 0.000 1.049 238 K CA 1.411 57.805 56.287 0.179 0.000 0.933 238 K CB -0.055 32.521 32.500 0.126 0.000 0.717 238 K HN 0.582 nan 8.250 nan 0.000 0.442 239 S N 1.439 117.190 115.700 0.085 0.000 2.442 239 S HA -0.186 4.285 4.470 0.001 0.000 0.236 239 S C 1.863 176.500 174.600 0.061 0.000 1.007 239 S CA 1.425 59.668 58.200 0.073 0.000 0.965 239 S CB -0.280 62.943 63.200 0.039 0.000 0.773 239 S HN 0.522 nan 8.310 nan 0.000 0.504 240 E N 0.635 120.857 120.200 0.037 0.000 2.340 240 E HA 0.179 4.530 4.350 0.001 0.000 0.194 240 E C 0.307 176.897 176.600 -0.017 0.000 0.996 240 E CA -0.136 56.267 56.400 0.005 0.000 0.869 240 E CB -0.243 29.446 29.700 -0.018 0.000 0.835 240 E HN 0.570 nan 8.360 nan 0.000 0.493 241 I N 3.734 124.287 120.570 -0.029 0.000 2.396 241 I HA 0.064 4.234 4.170 0.001 0.000 0.289 241 I C 0.568 176.658 176.117 -0.046 0.000 1.056 241 I CA -0.527 60.673 61.300 -0.167 0.000 1.365 241 I CB 1.167 38.877 38.000 -0.483 0.000 1.407 241 I HN 0.061 nan 8.210 nan 0.000 0.509 242 T N 0.446 114.967 114.554 -0.054 0.000 2.882 242 T HA 0.130 4.480 4.350 0.001 0.000 0.287 242 T C 0.803 175.588 174.700 0.142 0.000 1.014 242 T CA -0.743 61.397 62.100 0.066 0.000 1.049 242 T CB 1.339 70.231 68.868 0.039 0.000 1.001 242 T HN 0.473 nan 8.240 nan 0.000 0.525 243 D N 1.000 121.567 120.400 0.278 0.000 2.133 243 D HA -0.104 4.536 4.640 0.001 0.000 0.195 243 D C 1.927 178.315 176.300 0.148 0.000 0.997 243 D CA 1.449 55.665 54.000 0.360 0.000 0.840 243 D CB -0.217 40.839 40.800 0.427 0.000 0.947 243 D HN 0.736 nan 8.370 nan 0.000 0.452 244 E N 0.703 120.966 120.200 0.105 0.000 2.085 244 E HA -0.157 4.194 4.350 0.001 0.000 0.194 244 E C 2.030 178.622 176.600 -0.014 0.000 0.994 244 E CA 0.957 57.389 56.400 0.052 0.000 0.801 244 E CB -0.140 29.588 29.700 0.047 0.000 0.743 244 E HN 0.434 nan 8.360 nan 0.000 0.453 245 E N -0.697 119.465 120.200 -0.064 0.000 2.077 245 E HA -0.187 4.164 4.350 0.001 0.000 0.193 245 E C 1.898 178.396 176.600 -0.171 0.000 0.989 245 E CA 0.988 57.304 56.400 -0.140 0.000 0.800 245 E CB -0.221 29.346 29.700 -0.223 0.000 0.746 245 E HN 0.403 nan 8.360 nan 0.000 0.452 246 Y N 1.136 121.285 120.300 -0.252 0.000 2.181 246 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 246 Y C 2.297 178.047 175.900 -0.250 0.000 1.146 246 Y CA 1.130 58.980 58.100 -0.417 0.000 1.164 246 Y CB 0.065 37.774 38.460 -1.251 0.000 0.982 246 Y HN -0.074 nan 8.280 nan 0.000 0.515 247 K N -0.160 120.175 120.400 -0.108 0.000 2.026 247 K HA -0.171 4.150 4.320 0.001 0.000 0.208 247 K C 1.896 178.499 176.600 0.005 0.000 1.048 247 K CA 1.437 57.726 56.287 0.003 0.000 0.929 247 K CB -0.113 32.428 32.500 0.069 0.000 0.713 247 K HN 0.212 nan 8.250 nan 0.000 0.439 248 E N 0.554 120.717 120.200 -0.061 0.000 2.077 248 E HA -0.194 4.157 4.350 0.001 0.000 0.193 248 E C 1.840 178.185 176.600 -0.424 0.000 0.989 248 E CA 1.018 57.279 56.400 -0.232 0.000 0.800 248 E CB -0.338 29.207 29.700 -0.258 0.000 0.746 248 E HN 0.247 nan 8.360 nan 0.000 0.452 249 F N 0.864 120.620 119.950 -0.323 0.000 2.126 249 F HA -0.276 4.251 4.527 0.001 0.000 0.299 249 F C 2.394 178.076 175.800 -0.197 0.000 1.096 249 F CA 1.411 59.284 58.000 -0.211 0.000 1.255 249 F CB -0.474 38.513 39.000 -0.021 0.000 0.997 249 F HN 0.054 nan 8.300 nan 0.000 0.479 250 Y N 1.423 121.479 120.300 -0.406 0.000 2.097 250 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 250 Y C 2.308 177.982 175.900 -0.377 0.000 1.152 250 Y CA 2.342 59.993 58.100 -0.749 0.000 1.136 250 Y CB -0.695 37.135 38.460 -1.049 0.000 0.975 250 Y HN 0.014 nan 8.280 nan 0.000 0.498 251 K N -0.954 119.264 120.400 -0.302 0.000 2.103 251 K HA -0.231 4.089 4.320 0.001 0.000 0.207 251 K C 1.820 178.351 176.600 -0.115 0.000 1.048 251 K CA 1.687 57.853 56.287 -0.202 0.000 0.930 251 K CB -0.402 32.137 32.500 0.064 0.000 0.716 251 K HN 0.427 nan 8.250 nan 0.000 0.444 252 H N 0.888 119.793 119.070 -0.275 0.000 2.270 252 H HA -0.096 4.461 4.556 0.001 0.000 0.299 252 H C 2.126 177.245 175.328 -0.347 0.000 1.077 252 H CA 1.580 57.466 56.048 -0.270 0.000 1.294 252 H CB -0.563 29.040 29.762 -0.264 0.000 1.371 252 H HN 0.335 nan 8.280 nan 0.000 0.491 253 I N -2.105 118.230 120.570 -0.391 0.000 2.676 253 I HA 0.095 4.266 4.170 0.001 0.000 0.259 253 I C 2.034 177.987 176.117 -0.272 0.000 1.194 253 I CA 1.449 62.535 61.300 -0.356 0.000 1.473 253 I CB -0.128 37.600 38.000 -0.453 0.000 1.096 253 I HN 0.115 nan 8.210 nan 0.000 0.443 254 A N -0.103 122.469 122.820 -0.413 0.000 2.303 254 A HA 0.056 4.377 4.320 0.001 0.000 0.217 254 A C 0.983 178.482 177.584 -0.143 0.000 1.205 254 A CA 0.075 51.897 52.037 -0.358 0.000 0.875 254 A CB -0.808 17.717 19.000 -0.791 0.000 0.910 254 A HN 0.727 nan 8.150 nan 0.000 0.501 255 H N 0.001 118.937 119.070 -0.224 0.000 2.604 255 H HA -0.195 4.361 4.556 0.001 0.000 0.324 255 H C -1.237 174.038 175.328 -0.088 0.000 1.068 255 H CA 0.623 56.609 56.048 -0.102 0.000 1.091 255 H CB -0.770 28.970 29.762 -0.037 0.000 1.611 255 H HN 0.483 nan 8.280 nan 0.000 0.387 256 D N 2.224 122.574 120.400 -0.083 0.000 2.970 256 D HA 0.070 4.711 4.640 0.001 0.000 0.230 256 D C 0.408 176.694 176.300 -0.023 0.000 1.276 256 D CA -0.655 53.249 54.000 -0.160 0.000 0.910 256 D CB 0.360 41.099 40.800 -0.102 0.000 1.590 256 D HN 0.199 nan 8.370 nan 0.000 0.551 257 F N 1.172 121.165 119.950 0.071 0.000 2.765 257 F HA 0.452 4.980 4.527 0.001 0.000 0.302 257 F C 0.260 176.128 175.800 0.112 0.000 1.111 257 F CA -0.780 57.274 58.000 0.090 0.000 1.359 257 F CB -0.375 38.666 39.000 0.069 0.000 1.097 257 F HN -0.018 nan 8.300 nan 0.000 0.577 258 N N 2.165 120.909 118.700 0.073 0.000 2.498 258 N HA 0.050 4.791 4.740 0.001 0.000 0.287 258 N C -0.671 174.961 175.510 0.202 0.000 1.097 258 N CA -0.329 52.813 53.050 0.154 0.000 0.973 258 N CB 0.749 39.258 38.487 0.037 0.000 1.153 258 N HN 0.090 nan 8.380 nan 0.000 0.472 259 D N 2.043 122.548 120.400 0.174 0.000 2.443 259 D HA 0.092 4.733 4.640 0.001 0.000 0.239 259 D C -1.790 174.537 176.300 0.046 0.000 1.136 259 D CA -0.443 53.646 54.000 0.147 0.000 0.879 259 D CB 0.412 41.305 40.800 0.155 0.000 1.195 259 D HN 0.288 nan 8.370 nan 0.000 0.443 260 P HA 0.082 nan 4.420 nan 0.000 0.274 260 P C 0.792 178.141 177.300 0.082 0.000 1.246 260 P CA -0.364 62.592 63.100 -0.240 0.000 0.795 260 P CB 1.094 32.526 31.700 -0.447 0.000 1.006 261 L N -0.693 120.581 121.223 0.084 0.000 2.131 261 L HA 0.055 4.395 4.340 0.001 0.000 0.206 261 L C 1.593 178.498 176.870 0.059 0.000 1.087 261 L CA 1.463 56.362 54.840 0.099 0.000 0.767 261 L CB -0.360 41.759 42.059 0.100 0.000 0.917 261 L HN 0.522 nan 8.230 nan 0.000 0.441 262 T N -2.242 112.353 114.554 0.069 0.000 2.739 262 T HA 0.445 4.796 4.350 0.001 0.000 0.303 262 T C -2.266 172.474 174.700 0.066 0.000 1.389 262 T CA -0.639 61.371 62.100 -0.150 0.000 1.001 262 T CB 1.465 70.182 68.868 -0.252 0.000 1.436 262 T HN 0.238 nan 8.240 nan 0.000 0.500 263 W N 0.017 121.233 121.300 -0.139 0.000 3.005 263 W HA 0.824 5.484 4.660 0.001 0.000 0.343 263 W C -1.446 174.893 176.519 -0.301 0.000 1.243 263 W CA -0.874 56.279 57.345 -0.321 0.000 1.186 263 W CB 0.889 29.976 29.460 -0.621 0.000 1.453 263 W HN 0.661 nan 8.180 nan 0.000 0.575 264 S N 0.789 116.453 115.700 -0.060 0.000 2.619 264 S HA 0.410 4.881 4.470 0.001 0.000 0.280 264 S C -2.203 172.445 174.600 0.081 0.000 1.150 264 S CA -0.434 57.746 58.200 -0.033 0.000 0.978 264 S CB 0.563 63.731 63.200 -0.053 0.000 1.041 264 S HN 0.694 nan 8.310 nan 0.000 0.485 265 H N 3.559 122.634 119.070 0.007 0.000 2.646 265 H HA 0.671 5.227 4.556 0.001 0.000 0.328 265 H C -1.168 174.191 175.328 0.051 0.000 0.998 265 H CA -0.624 55.460 56.048 0.060 0.000 1.225 265 H CB 0.509 30.363 29.762 0.153 0.000 1.457 265 H HN 0.687 nan 8.280 nan 0.000 0.505 266 N N 3.122 121.906 118.700 0.140 0.000 2.264 266 N HA 0.442 5.183 4.740 0.001 0.000 0.288 266 N C -1.086 174.403 175.510 -0.034 0.000 1.094 266 N CA -0.856 52.187 53.050 -0.011 0.000 0.817 266 N CB 2.132 40.628 38.487 0.015 0.000 1.604 266 N HN 0.392 nan 8.380 nan 0.000 0.473 267 R N 0.859 121.290 120.500 -0.116 0.000 2.445 267 R HA 0.682 5.023 4.340 0.001 0.000 0.308 267 R C -1.138 175.030 176.300 -0.220 0.000 0.961 267 R CA -0.864 55.154 56.100 -0.137 0.000 0.862 267 R CB 1.689 31.922 30.300 -0.112 0.000 1.144 267 R HN 0.203 nan 8.270 nan 0.000 0.447 268 V N 3.343 123.022 119.914 -0.393 0.000 2.487 268 V HA 0.336 4.457 4.120 0.001 0.000 0.298 268 V C -0.239 175.652 176.094 -0.338 0.000 1.028 268 V CA -0.758 61.252 62.300 -0.484 0.000 0.860 268 V CB 1.785 32.999 31.823 -1.015 0.000 0.991 268 V HN 0.700 nan 8.190 nan 0.000 0.427 269 E N 2.070 122.158 120.200 -0.187 0.000 2.281 269 E HA 0.825 5.176 4.350 0.001 0.000 0.262 269 E C 0.503 177.065 176.600 -0.063 0.000 0.933 269 E CA 0.237 56.576 56.400 -0.102 0.000 0.809 269 E CB 2.386 32.045 29.700 -0.069 0.000 1.242 269 E HN 0.920 nan 8.360 nan 0.000 0.418 270 G N 1.822 110.606 108.800 -0.027 0.000 2.715 270 G HA2 -0.304 3.657 3.960 0.001 0.000 0.221 270 G HA3 -0.304 3.657 3.960 0.001 0.000 0.221 270 G C 0.887 175.797 174.900 0.016 0.000 1.204 270 G CA 0.281 45.378 45.100 -0.006 0.000 1.063 270 G HN 0.494 nan 8.290 nan 0.000 0.586 271 K N 0.564 120.979 120.400 0.024 0.000 2.044 271 K HA -0.063 4.258 4.320 0.001 0.000 0.210 271 K C 1.003 177.644 176.600 0.067 0.000 1.049 271 K CA 1.881 58.192 56.287 0.041 0.000 0.927 271 K CB -0.166 32.359 32.500 0.041 0.000 0.713 271 K HN 0.538 nan 8.250 nan 0.000 0.443 272 Q N 0.280 120.139 119.800 0.098 0.000 2.342 272 Q HA 0.194 4.535 4.340 0.001 0.000 0.267 272 Q C -1.449 174.632 176.000 0.134 0.000 1.038 272 Q CA -0.468 55.438 55.803 0.172 0.000 0.832 272 Q CB 2.243 31.156 28.738 0.293 0.000 1.323 272 Q HN 0.142 nan 8.270 nan 0.000 0.448 273 E N 2.884 123.180 120.200 0.160 0.000 2.185 273 E HA 0.432 4.783 4.350 0.001 0.000 0.261 273 E C -1.805 174.902 176.600 0.179 0.000 0.879 273 E CA -0.430 56.004 56.400 0.057 0.000 0.756 273 E CB 0.883 30.610 29.700 0.046 0.000 1.152 273 E HN 0.544 nan 8.360 nan 0.000 0.416 274 Y N -0.447 119.867 120.300 0.024 0.000 2.677 274 Y HA 0.505 5.056 4.550 0.001 0.000 0.334 274 Y C -1.272 174.649 175.900 0.036 0.000 1.196 274 Y CA -1.141 56.973 58.100 0.023 0.000 1.059 274 Y CB 1.260 39.715 38.460 -0.008 0.000 1.315 274 Y HN 0.100 nan 8.280 nan 0.000 0.455 275 T N 2.392 117.096 114.554 0.250 0.000 2.807 275 T HA 0.649 5.000 4.350 0.001 0.000 0.279 275 T C -0.786 174.061 174.700 0.245 0.000 0.993 275 T CA -0.714 61.516 62.100 0.216 0.000 0.970 275 T CB 1.174 70.220 68.868 0.297 0.000 0.950 275 T HN 0.846 nan 8.240 nan 0.000 0.441 276 S N 2.601 118.451 115.700 0.250 0.000 2.536 276 S HA 0.824 5.294 4.470 0.001 0.000 0.298 276 S C -1.206 173.489 174.600 0.159 0.000 1.083 276 S CA -0.956 57.340 58.200 0.160 0.000 0.995 276 S CB 1.636 64.948 63.200 0.187 0.000 1.058 276 S HN 0.497 nan 8.310 nan 0.000 0.488 277 L N 2.732 123.985 121.223 0.050 0.000 2.504 277 L HA 0.620 4.960 4.340 0.001 0.000 0.265 277 L C -1.848 175.002 176.870 -0.033 0.000 0.975 277 L CA -0.559 54.274 54.840 -0.012 0.000 0.864 277 L CB 0.935 42.948 42.059 -0.077 0.000 1.212 277 L HN 0.877 nan 8.230 nan 0.000 0.416 278 L N 5.100 126.257 121.223 -0.110 0.000 2.362 278 L HA 0.600 4.940 4.340 0.001 0.000 0.271 278 L C -1.258 175.542 176.870 -0.116 0.000 1.002 278 L CA -0.694 54.132 54.840 -0.023 0.000 0.818 278 L CB 2.026 44.090 42.059 0.007 0.000 1.298 278 L HN 0.460 nan 8.230 nan 0.000 0.420 279 Y N 2.310 122.722 120.300 0.187 0.000 2.499 279 Y HA 0.524 5.074 4.550 0.001 0.000 0.347 279 Y C -0.247 175.715 175.900 0.105 0.000 0.987 279 Y CA -0.997 57.207 58.100 0.175 0.000 1.044 279 Y CB 2.380 40.968 38.460 0.213 0.000 1.245 279 Y HN 0.232 nan 8.280 nan 0.000 0.461 280 I N 4.534 125.239 120.570 0.225 0.000 2.330 280 I HA 0.324 4.495 4.170 0.001 0.000 0.289 280 I C -2.526 173.638 176.117 0.079 0.000 1.001 280 I CA -3.272 58.118 61.300 0.150 0.000 1.193 280 I CB 0.845 38.898 38.000 0.087 0.000 1.345 280 I HN 0.292 nan 8.210 nan 0.000 0.461 281 P HA 0.109 nan 4.420 nan 0.000 0.272 281 P C 0.713 178.157 177.300 0.240 0.000 1.240 281 P CA -0.075 63.097 63.100 0.121 0.000 0.791 281 P CB 0.628 32.539 31.700 0.353 0.000 0.978 282 S N -0.702 115.084 115.700 0.144 0.000 2.524 282 S HA 0.081 4.552 4.470 0.001 0.000 0.216 282 S C 0.337 174.968 174.600 0.052 0.000 0.987 282 S CA 0.148 58.419 58.200 0.118 0.000 0.909 282 S CB -0.292 62.952 63.200 0.075 0.000 0.781 282 S HN 0.473 nan 8.310 nan 0.000 0.521 283 Q N 0.376 120.216 119.800 0.067 0.000 2.345 283 Q HA 0.665 5.006 4.340 0.001 0.000 0.275 283 Q C -1.320 174.666 176.000 -0.023 0.000 1.063 283 Q CA -0.801 54.956 55.803 -0.076 0.000 0.819 283 Q CB 2.234 30.933 28.738 -0.065 0.000 1.356 283 Q HN 0.311 nan 8.270 nan 0.000 0.418 284 A N 3.190 125.836 122.820 -0.291 0.000 2.477 284 A HA 0.424 4.745 4.320 0.001 0.000 0.246 284 A C -1.941 175.652 177.584 0.015 0.000 1.078 284 A CA -0.678 51.276 52.037 -0.138 0.000 0.770 284 A CB -0.450 18.352 19.000 -0.331 0.000 1.011 284 A HN 0.400 nan 8.150 nan 0.000 0.494 285 P HA 0.021 nan 4.420 nan 0.000 0.274 285 P C 0.968 178.230 177.300 -0.064 0.000 1.237 285 P CA -0.488 62.617 63.100 0.009 0.000 0.793 285 P CB 0.392 32.069 31.700 -0.039 0.000 0.977 286 W N 2.780 124.054 121.300 -0.044 0.000 2.392 286 W HA -0.114 4.547 4.660 0.001 0.000 0.279 286 W C -0.028 176.463 176.519 -0.046 0.000 1.225 286 W CA 1.537 58.860 57.345 -0.037 0.000 1.233 286 W CB -1.416 28.025 29.460 -0.031 0.000 1.122 286 W HN 0.277 nan 8.180 nan 0.000 0.561 287 D N 0.016 119.769 120.400 -1.078 0.000 2.368 287 D HA -0.000 4.640 4.640 0.001 0.000 0.218 287 D C 1.870 177.552 176.300 -1.029 0.000 1.112 287 D CA -0.126 53.180 54.000 -1.157 0.000 0.834 287 D CB -0.777 39.007 40.800 -1.694 0.000 0.953 287 D HN 0.157 nan 8.370 nan 0.000 0.505 288 M N -0.737 118.392 119.600 -0.785 0.000 2.202 288 M HA -0.083 4.397 4.480 0.001 0.000 0.262 288 M C 0.484 176.232 176.300 -0.921 0.000 1.063 288 M CA 1.601 56.354 55.300 -0.912 0.000 1.097 288 M CB -0.026 32.171 32.600 -0.672 0.000 1.382 288 M HN 0.110 nan 8.290 nan 0.000 0.413 289 W N 0.659 121.737 121.300 -0.371 0.000 3.316 289 W HA 0.182 4.843 4.660 0.001 0.000 0.327 289 W C -0.188 176.214 176.519 -0.196 0.000 1.232 289 W CA -0.899 56.312 57.345 -0.224 0.000 1.805 289 W CB -0.048 29.323 29.460 -0.148 0.000 1.090 289 W HN 0.039 nan 8.180 nan 0.000 0.654 290 N N 1.315 119.926 118.700 -0.148 0.000 2.455 290 N HA 0.167 4.908 4.740 0.001 0.000 0.280 290 N C 0.141 175.677 175.510 0.044 0.000 1.055 290 N CA -0.513 52.506 53.050 -0.051 0.000 0.961 290 N CB 0.748 39.166 38.487 -0.115 0.000 1.121 290 N HN -0.200 nan 8.380 nan 0.000 0.476 291 R N 1.374 121.915 120.500 0.068 0.000 2.566 291 R HA -0.079 4.261 4.340 0.001 0.000 0.273 291 R C -0.013 176.346 176.300 0.098 0.000 0.981 291 R CA 0.740 56.887 56.100 0.078 0.000 1.091 291 R CB -0.291 30.040 30.300 0.051 0.000 0.924 291 R HN 0.619 nan 8.270 nan 0.000 0.411 292 D N 0.645 121.100 120.400 0.091 0.000 3.067 292 D HA -0.271 4.370 4.640 0.001 0.000 0.216 292 D C -0.048 176.278 176.300 0.043 0.000 1.162 292 D CA 1.562 55.591 54.000 0.048 0.000 0.960 292 D CB -1.372 39.445 40.800 0.028 0.000 1.129 292 D HN 0.854 nan 8.370 nan 0.000 0.408 293 H N 0.720 119.781 119.070 -0.016 0.000 2.948 293 H HA 0.193 4.750 4.556 0.001 0.000 0.351 293 H C 0.267 175.624 175.328 0.048 0.000 1.079 293 H CA 0.377 56.396 56.048 -0.048 0.000 1.407 293 H CB 0.537 30.189 29.762 -0.183 0.000 1.373 293 H HN -0.017 nan 8.280 nan 0.000 0.605 294 K N 3.962 124.298 120.400 -0.107 0.000 2.339 294 K HA 0.124 4.444 4.320 0.001 0.000 0.286 294 K C 0.258 176.770 176.600 -0.146 0.000 1.050 294 K CA -0.138 56.051 56.287 -0.163 0.000 0.956 294 K CB 0.373 32.836 32.500 -0.062 0.000 0.990 294 K HN 0.811 nan 8.250 nan 0.000 0.475 295 H N -0.165 118.718 119.070 -0.310 0.000 2.933 295 H HA 0.652 5.209 4.556 0.001 0.000 0.310 295 H C 0.055 175.298 175.328 -0.142 0.000 1.351 295 H CA -0.476 55.446 56.048 -0.210 0.000 1.137 295 H CB 1.377 30.969 29.762 -0.284 0.000 1.853 295 H HN 0.737 nan 8.280 nan 0.000 0.539 296 G N -0.373 108.416 108.800 -0.019 0.000 2.362 296 G HA2 0.041 4.002 3.960 0.001 0.000 0.517 296 G HA3 0.041 4.002 3.960 0.001 0.000 0.517 296 G C -1.627 173.290 174.900 0.027 0.000 1.256 296 G CA -0.422 44.656 45.100 -0.036 0.000 1.027 296 G HN 0.610 nan 8.290 nan 0.000 0.491 297 L N -0.058 121.197 121.223 0.054 0.000 2.358 297 L HA 0.627 4.968 4.340 0.001 0.000 0.268 297 L C 0.738 177.629 176.870 0.034 0.000 1.032 297 L CA -0.947 53.920 54.840 0.045 0.000 0.805 297 L CB 1.695 43.750 42.059 -0.008 0.000 1.253 297 L HN 0.611 nan 8.230 nan 0.000 0.452 298 K N 1.712 122.139 120.400 0.043 0.000 2.297 298 K HA 0.342 4.663 4.320 0.001 0.000 0.286 298 K C -1.049 175.550 176.600 -0.001 0.000 1.053 298 K CA -0.593 55.741 56.287 0.078 0.000 0.940 298 K CB 0.904 33.514 32.500 0.183 0.000 1.019 298 K HN 0.278 nan 8.250 nan 0.000 0.475 299 L N 5.882 127.031 121.223 -0.124 0.000 2.282 299 L HA 0.368 4.709 4.340 0.001 0.000 0.288 299 L C -1.712 174.970 176.870 -0.313 0.000 1.033 299 L CA -0.176 54.550 54.840 -0.190 0.000 0.807 299 L CB 0.547 42.524 42.059 -0.136 0.000 1.209 299 L HN 0.530 nan 8.230 nan 0.000 0.423 300 Y N 3.572 123.785 120.300 -0.145 0.000 2.429 300 Y HA 0.687 5.238 4.550 0.001 0.000 0.342 300 Y C -0.322 175.562 175.900 -0.027 0.000 1.004 300 Y CA -0.924 57.153 58.100 -0.039 0.000 1.075 300 Y CB 2.239 40.731 38.460 0.054 0.000 1.214 300 Y HN 0.274 nan 8.280 nan 0.000 0.455 301 V N 3.060 123.059 119.914 0.141 0.000 2.444 301 V HA 0.186 4.307 4.120 0.001 0.000 0.294 301 V C -0.520 175.668 176.094 0.156 0.000 1.022 301 V CA -1.102 61.267 62.300 0.114 0.000 0.850 301 V CB 1.311 33.163 31.823 0.050 0.000 0.992 301 V HN 0.921 nan 8.190 nan 0.000 0.426 302 Q N 4.756 124.651 119.800 0.157 0.000 2.453 302 Q HA -0.254 4.087 4.340 0.001 0.000 0.294 302 Q C 0.759 176.876 176.000 0.195 0.000 1.295 302 Q CA 0.722 56.615 55.803 0.149 0.000 0.853 302 Q CB -1.131 27.670 28.738 0.104 0.000 1.193 302 Q HN 0.832 nan 8.270 nan 0.000 0.461 303 R N -3.485 117.189 120.500 0.291 0.000 3.954 303 R HA -0.192 4.149 4.340 0.001 0.000 0.422 303 R C -0.557 176.025 176.300 0.469 0.000 1.091 303 R CA 1.108 57.430 56.100 0.370 0.000 1.168 303 R CB -1.901 28.521 30.300 0.203 0.000 1.752 303 R HN 0.227 nan 8.270 nan 0.000 0.547 304 V N 2.046 122.199 119.914 0.397 0.000 2.383 304 V HA 0.254 4.375 4.120 0.001 0.000 0.275 304 V C 0.327 176.571 176.094 0.249 0.000 1.036 304 V CA -0.583 61.910 62.300 0.321 0.000 0.889 304 V CB 0.986 32.905 31.823 0.160 0.000 0.985 304 V HN 0.138 nan 8.190 nan 0.000 0.459 305 F N 5.968 125.928 119.950 0.015 0.000 2.578 305 F HA 0.219 4.747 4.527 0.001 0.000 0.381 305 F C 0.858 176.496 175.800 -0.269 0.000 1.069 305 F CA 0.081 57.786 58.000 -0.493 0.000 1.231 305 F CB 0.446 39.221 39.000 -0.374 0.000 1.086 305 F HN 0.329 nan 8.300 nan 0.000 0.564 306 I N 5.413 125.275 120.570 -1.179 0.000 3.132 306 I HA 0.156 4.326 4.170 0.001 0.000 0.255 306 I C 0.245 175.701 176.117 -1.102 0.000 1.118 306 I CA 0.798 61.613 61.300 -0.807 0.000 1.463 306 I CB -0.561 37.184 38.000 -0.425 0.000 1.356 306 I HN 0.694 nan 8.210 nan 0.000 0.463 307 M N -1.229 117.610 119.600 -1.268 0.000 2.562 307 M HA 0.489 4.969 4.480 0.001 0.000 0.281 307 M C -1.731 174.365 176.300 -0.340 0.000 1.195 307 M CA -0.743 54.114 55.300 -0.737 0.000 0.888 307 M CB 2.800 35.207 32.600 -0.321 0.000 1.731 307 M HN -0.242 nan 8.290 nan 0.000 0.493 308 D N 0.267 120.707 120.400 0.067 0.000 2.387 308 D HA 0.355 4.995 4.640 0.001 0.000 0.255 308 D C -0.529 175.779 176.300 0.013 0.000 1.081 308 D CA 0.648 54.725 54.000 0.128 0.000 0.994 308 D CB 0.975 41.890 40.800 0.192 0.000 1.127 308 D HN 0.801 nan 8.370 nan 0.000 0.513 309 D N -0.156 120.244 120.400 -0.001 0.000 2.689 309 D HA -0.169 4.471 4.640 0.001 0.000 0.237 309 D C -0.757 175.470 176.300 -0.121 0.000 1.148 309 D CA 0.693 54.650 54.000 -0.071 0.000 0.656 309 D CB -1.328 39.421 40.800 -0.085 0.000 1.050 309 D HN 0.396 nan 8.370 nan 0.000 0.426 310 A N 0.865 123.656 122.820 -0.047 0.000 2.376 310 A HA 0.284 4.605 4.320 0.001 0.000 0.298 310 A C 1.366 178.908 177.584 -0.070 0.000 1.271 310 A CA -0.337 51.688 52.037 -0.021 0.000 0.926 310 A CB 0.279 19.398 19.000 0.198 0.000 1.141 310 A HN 0.272 nan 8.150 nan 0.000 0.539 311 E N 2.004 122.056 120.200 -0.247 0.000 2.489 311 E HA -0.079 4.272 4.350 0.001 0.000 0.193 311 E C 0.573 177.019 176.600 -0.257 0.000 1.057 311 E CA 0.271 56.484 56.400 -0.313 0.000 0.866 311 E CB -0.004 29.361 29.700 -0.559 0.000 0.916 311 E HN 0.795 nan 8.360 nan 0.000 0.500 312 Q N -0.173 119.391 119.800 -0.395 0.000 2.482 312 Q HA 0.040 4.381 4.340 0.001 0.000 0.209 312 Q C 0.447 176.087 176.000 -0.600 0.000 0.961 312 Q CA 0.729 56.220 55.803 -0.520 0.000 0.945 312 Q CB -0.061 28.281 28.738 -0.659 0.000 1.012 312 Q HN 0.303 nan 8.270 nan 0.000 0.515 313 F N -0.895 118.977 119.950 -0.129 0.000 2.727 313 F HA 0.265 4.792 4.527 0.001 0.000 0.302 313 F C 0.401 176.120 175.800 -0.134 0.000 1.097 313 F CA 0.226 58.148 58.000 -0.130 0.000 1.330 313 F CB 0.456 39.377 39.000 -0.132 0.000 1.084 313 F HN 0.004 nan 8.300 nan 0.000 0.578 314 M N 0.802 120.385 119.600 -0.029 0.000 2.501 314 M HA 0.358 4.839 4.480 0.001 0.000 0.293 314 M C -2.700 173.509 176.300 -0.152 0.000 1.192 314 M CA -1.898 53.335 55.300 -0.112 0.000 0.886 314 M CB 2.379 34.894 32.600 -0.142 0.000 1.710 314 M HN -0.305 nan 8.290 nan 0.000 0.457 315 P HA 0.194 nan 4.420 nan 0.000 0.274 315 P C 0.173 177.340 177.300 -0.221 0.000 1.246 315 P CA -0.016 62.974 63.100 -0.184 0.000 0.795 315 P CB 0.814 32.412 31.700 -0.170 0.000 1.006 316 N N 0.618 119.269 118.700 -0.081 0.000 2.149 316 N HA -0.235 4.506 4.740 0.001 0.000 0.188 316 N C 1.705 177.158 175.510 -0.096 0.000 1.019 316 N CA 1.326 54.330 53.050 -0.075 0.000 0.857 316 N CB -0.956 37.527 38.487 -0.006 0.000 0.997 316 N HN 0.571 nan 8.380 nan 0.000 0.426 317 Y N -1.073 119.180 120.300 -0.079 0.000 2.639 317 Y HA 0.206 4.757 4.550 0.001 0.000 0.297 317 Y C 0.552 176.365 175.900 -0.146 0.000 1.151 317 Y CA 0.468 58.545 58.100 -0.038 0.000 1.335 317 Y CB -0.229 38.259 38.460 0.046 0.000 0.994 317 Y HN -0.004 nan 8.280 nan 0.000 0.548 318 L N 2.234 123.005 121.223 -0.755 0.000 3.110 318 L HA 0.314 4.655 4.340 0.001 0.000 0.266 318 L C 1.702 177.981 176.870 -0.985 0.000 1.257 318 L CA -0.221 53.979 54.840 -1.068 0.000 1.038 318 L CB 0.063 41.598 42.059 -0.873 0.000 1.395 318 L HN 0.242 nan 8.230 nan 0.000 0.566 319 R N 0.179 120.270 120.500 -0.681 0.000 2.328 319 R HA -0.113 4.228 4.340 0.001 0.000 0.207 319 R C 1.543 177.625 176.300 -0.364 0.000 1.056 319 R CA 1.139 56.963 56.100 -0.461 0.000 1.016 319 R CB -0.554 29.422 30.300 -0.541 0.000 0.872 319 R HN 0.460 nan 8.270 nan 0.000 0.471 320 F N -0.552 119.254 119.950 -0.240 0.000 2.743 320 F HA 0.312 4.840 4.527 0.001 0.000 0.297 320 F C 0.435 176.115 175.800 -0.201 0.000 1.131 320 F CA -0.850 56.985 58.000 -0.275 0.000 1.426 320 F CB -0.162 38.434 39.000 -0.672 0.000 1.116 320 F HN -0.293 nan 8.300 nan 0.000 0.583 321 V N 3.382 123.101 119.914 -0.325 0.000 2.655 321 V HA 0.167 4.288 4.120 0.001 0.000 0.300 321 V C 0.227 176.366 176.094 0.075 0.000 1.044 321 V CA -0.279 61.983 62.300 -0.064 0.000 1.095 321 V CB 0.382 32.094 31.823 -0.185 0.000 0.952 321 V HN 0.245 nan 8.190 nan 0.000 0.485 322 R N 2.317 122.949 120.500 0.221 0.000 2.854 322 R HA 0.880 5.221 4.340 0.001 0.000 0.271 322 R C 0.253 176.768 176.300 0.358 0.000 0.996 322 R CA 0.101 56.361 56.100 0.267 0.000 0.961 322 R CB 1.888 32.392 30.300 0.340 0.000 1.182 322 R HN 0.999 nan 8.270 nan 0.000 0.479 323 G N 0.187 109.163 108.800 0.292 0.000 2.334 323 G HA2 0.245 4.206 3.960 0.001 0.000 0.249 323 G HA3 0.245 4.206 3.960 0.001 0.000 0.249 323 G C -2.145 172.859 174.900 0.173 0.000 1.327 323 G CA -0.272 45.039 45.100 0.352 0.000 0.979 323 G HN 0.534 nan 8.290 nan 0.000 0.471 324 L N -1.257 120.022 121.223 0.093 0.000 2.466 324 L HA 0.983 5.323 4.340 0.001 0.000 0.258 324 L C -1.541 175.229 176.870 -0.165 0.000 0.973 324 L CA -1.355 53.455 54.840 -0.050 0.000 0.826 324 L CB 1.773 43.760 42.059 -0.120 0.000 1.372 324 L HN 1.277 nan 8.230 nan 0.000 0.409 325 I N 2.503 122.930 120.570 -0.238 0.000 2.447 325 I HA 0.634 4.805 4.170 0.001 0.000 0.287 325 I C -1.541 174.457 176.117 -0.199 0.000 1.023 325 I CA 0.112 61.237 61.300 -0.291 0.000 1.083 325 I CB 1.467 39.107 38.000 -0.600 0.000 1.245 325 I HN 0.776 nan 8.210 nan 0.000 0.434 326 D N 5.467 125.804 120.400 -0.105 0.000 2.460 326 D HA 0.324 4.964 4.640 0.001 0.000 0.232 326 D C -1.130 175.241 176.300 0.118 0.000 1.079 326 D CA 0.105 54.130 54.000 0.041 0.000 0.864 326 D CB 1.209 42.066 40.800 0.095 0.000 1.048 326 D HN 0.404 nan 8.370 nan 0.000 0.523 327 S N 2.018 117.768 115.700 0.083 0.000 2.489 327 S HA 0.369 4.840 4.470 0.001 0.000 0.291 327 S C 0.888 175.557 174.600 0.115 0.000 1.151 327 S CA -0.515 57.743 58.200 0.096 0.000 1.082 327 S CB 1.258 64.461 63.200 0.005 0.000 1.019 327 S HN 0.290 nan 8.310 nan 0.000 0.492 328 S N 2.931 118.709 115.700 0.130 0.000 2.524 328 S HA 0.075 4.546 4.470 0.001 0.000 0.216 328 S C 0.737 175.387 174.600 0.082 0.000 0.987 328 S CA 0.033 58.292 58.200 0.099 0.000 0.909 328 S CB -0.001 63.253 63.200 0.090 0.000 0.781 328 S HN 0.791 nan 8.310 nan 0.000 0.521 329 D N 0.965 121.418 120.400 0.088 0.000 2.366 329 D HA 0.169 4.810 4.640 0.001 0.000 0.205 329 D C 0.330 176.663 176.300 0.054 0.000 1.022 329 D CA 0.232 54.274 54.000 0.071 0.000 0.868 329 D CB 0.343 41.193 40.800 0.084 0.000 0.953 329 D HN 0.321 nan 8.370 nan 0.000 0.514 330 L N 2.711 123.967 121.223 0.054 0.000 2.418 330 L HA 0.257 4.597 4.340 0.001 0.000 0.265 330 L C -1.948 174.941 176.870 0.033 0.000 1.143 330 L CA -1.680 53.186 54.840 0.044 0.000 0.809 330 L CB 0.547 42.640 42.059 0.057 0.000 1.124 330 L HN -0.199 nan 8.230 nan 0.000 0.456 331 P HA 0.087 nan 4.420 nan 0.000 0.274 331 P C 0.600 177.904 177.300 0.007 0.000 1.237 331 P CA -0.403 62.705 63.100 0.014 0.000 0.793 331 P CB 1.070 32.773 31.700 0.005 0.000 0.977 332 L N 1.236 122.463 121.223 0.008 0.000 2.275 332 L HA -0.145 4.196 4.340 0.001 0.000 0.215 332 L C 1.788 178.648 176.870 -0.017 0.000 1.119 332 L CA 1.654 56.494 54.840 0.000 0.000 0.790 332 L CB -0.799 41.267 42.059 0.011 0.000 0.919 332 L HN 0.562 nan 8.230 nan 0.000 0.443 333 N N -1.567 117.124 118.700 -0.015 0.000 2.276 333 N HA 0.044 4.785 4.740 0.001 0.000 0.212 333 N C 0.150 175.641 175.510 -0.032 0.000 1.127 333 N CA -0.350 52.686 53.050 -0.024 0.000 0.834 333 N CB 0.379 38.856 38.487 -0.016 0.000 1.014 333 N HN -0.107 nan 8.380 nan 0.000 0.491 334 V N 1.412 121.306 119.914 -0.034 0.000 2.788 334 V HA 0.040 4.160 4.120 0.001 0.000 0.307 334 V C 0.633 176.693 176.094 -0.057 0.000 1.069 334 V CA 0.213 62.490 62.300 -0.038 0.000 1.173 334 V CB 0.802 32.610 31.823 -0.025 0.000 0.925 334 V HN 0.665 nan 8.190 nan 0.000 0.492 335 S N 5.257 120.921 115.700 -0.060 0.000 2.709 335 S HA 0.547 5.017 4.470 0.001 0.000 0.302 335 S C 0.629 175.178 174.600 -0.086 0.000 1.127 335 S CA -0.941 57.216 58.200 -0.071 0.000 0.905 335 S CB 1.783 64.947 63.200 -0.060 0.000 1.151 335 S HN 0.547 nan 8.310 nan 0.000 0.510 336 R N 0.107 120.551 120.500 -0.094 0.000 2.115 336 R HA -0.043 4.298 4.340 0.001 0.000 0.230 336 R C 1.970 178.204 176.300 -0.110 0.000 1.111 336 R CA 1.474 57.505 56.100 -0.114 0.000 0.976 336 R CB -0.386 29.848 30.300 -0.111 0.000 0.870 336 R HN 0.799 nan 8.270 nan 0.000 0.445 337 E N 1.414 121.563 120.200 -0.086 0.000 2.047 337 E HA -0.139 4.212 4.350 0.001 0.000 0.191 337 E C 1.710 178.263 176.600 -0.078 0.000 0.987 337 E CA 1.338 57.693 56.400 -0.076 0.000 0.799 337 E CB -0.134 29.531 29.700 -0.058 0.000 0.752 337 E HN 0.254 nan 8.360 nan 0.000 0.449 338 I N 0.227 120.753 120.570 -0.073 0.000 2.202 338 I HA -0.250 3.920 4.170 0.001 0.000 0.242 338 I C 2.437 178.501 176.117 -0.089 0.000 1.091 338 I CA 0.830 62.090 61.300 -0.067 0.000 1.368 338 I CB -0.329 37.639 38.000 -0.052 0.000 1.058 338 I HN 0.137 nan 8.210 nan 0.000 0.410 339 L N 0.255 121.408 121.223 -0.116 0.000 2.051 339 L HA -0.306 4.035 4.340 0.001 0.000 0.214 339 L C 2.740 179.490 176.870 -0.201 0.000 1.076 339 L CA 1.496 56.226 54.840 -0.183 0.000 0.758 339 L CB -0.595 41.315 42.059 -0.248 0.000 0.890 339 L HN 0.326 nan 8.230 nan 0.000 0.433 340 Q N 0.306 120.006 119.800 -0.166 0.000 2.152 340 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 340 Q C 0.267 176.194 176.000 -0.121 0.000 0.985 340 Q CA 1.691 57.405 55.803 -0.149 0.000 0.863 340 Q CB 0.036 28.705 28.738 -0.116 0.000 0.904 340 Q HN 0.433 nan 8.270 nan 0.000 0.422 341 D N -0.068 120.274 120.400 -0.098 0.000 2.938 341 D HA 0.160 4.800 4.640 0.001 0.000 0.369 341 D C -1.030 175.231 176.300 -0.064 0.000 1.301 341 D CA 0.077 54.032 54.000 -0.074 0.000 0.805 341 D CB 0.304 41.070 40.800 -0.057 0.000 1.161 341 D HN 0.185 nan 8.370 nan 0.000 0.474 342 S N -1.394 114.262 115.700 -0.074 0.000 2.503 342 S HA 0.345 4.816 4.470 0.001 0.000 0.301 342 S C 1.215 175.788 174.600 -0.046 0.000 1.087 342 S CA -0.357 57.812 58.200 -0.052 0.000 1.042 342 S CB 2.343 65.515 63.200 -0.047 0.000 1.043 342 S HN -0.078 nan 8.310 nan 0.000 0.489 343 T N 2.638 117.176 114.554 -0.028 0.000 2.788 343 T HA -0.086 4.265 4.350 0.001 0.000 0.268 343 T C 1.840 176.534 174.700 -0.010 0.000 1.044 343 T CA 1.536 63.626 62.100 -0.018 0.000 1.139 343 T CB -0.332 68.532 68.868 -0.007 0.000 0.867 343 T HN 0.509 nan 8.240 nan 0.000 0.454 344 V N 1.602 121.515 119.914 -0.003 0.000 2.332 344 V HA -0.208 3.913 4.120 0.001 0.000 0.248 344 V C 2.766 178.865 176.094 0.009 0.000 1.055 344 V CA 2.113 64.420 62.300 0.013 0.000 1.038 344 V CB -1.106 30.731 31.823 0.024 0.000 0.651 344 V HN 0.539 nan 8.190 nan 0.000 0.450 345 T N -0.609 113.934 114.554 -0.017 0.000 2.746 345 T HA -0.244 4.107 4.350 0.001 0.000 0.267 345 T C 2.045 176.704 174.700 -0.068 0.000 1.039 345 T CA 1.820 63.886 62.100 -0.057 0.000 1.142 345 T CB -0.259 68.501 68.868 -0.179 0.000 0.866 345 T HN 0.385 nan 8.240 nan 0.000 0.444 346 R N 0.989 121.451 120.500 -0.063 0.000 2.075 346 R HA -0.062 4.279 4.340 0.001 0.000 0.232 346 R C 2.221 178.509 176.300 -0.020 0.000 1.126 346 R CA 1.286 57.355 56.100 -0.052 0.000 0.963 346 R CB -0.131 30.142 30.300 -0.046 0.000 0.858 346 R HN 0.269 nan 8.270 nan 0.000 0.435 347 N N 0.725 119.423 118.700 -0.003 0.000 2.188 347 N HA -0.170 4.571 4.740 0.001 0.000 0.184 347 N C 1.621 177.142 175.510 0.020 0.000 1.018 347 N CA 0.839 53.899 53.050 0.016 0.000 0.858 347 N CB -0.247 38.257 38.487 0.028 0.000 0.989 347 N HN 0.162 nan 8.380 nan 0.000 0.426 348 L N 1.871 123.097 121.223 0.006 0.000 2.027 348 L HA -0.045 4.295 4.340 0.001 0.000 0.206 348 L C 2.447 179.318 176.870 0.001 0.000 1.074 348 L CA 1.506 56.322 54.840 -0.040 0.000 0.745 348 L CB -0.722 41.316 42.059 -0.036 0.000 0.898 348 L HN 0.050 nan 8.230 nan 0.000 0.433 349 R N -0.585 119.938 120.500 0.040 0.000 2.103 349 R HA -0.207 4.134 4.340 0.001 0.000 0.242 349 R C 2.120 178.422 176.300 0.004 0.000 1.142 349 R CA 1.924 58.038 56.100 0.024 0.000 0.960 349 R CB -0.354 29.925 30.300 -0.036 0.000 0.858 349 R HN 0.504 nan 8.270 nan 0.000 0.439 350 N N 0.070 118.775 118.700 0.009 0.000 2.142 350 N HA -0.139 4.602 4.740 0.001 0.000 0.186 350 N C 1.636 177.168 175.510 0.037 0.000 1.023 350 N CA 1.432 54.495 53.050 0.023 0.000 0.852 350 N CB -0.135 38.367 38.487 0.025 0.000 0.998 350 N HN 0.364 nan 8.380 nan 0.000 0.424 351 A N 1.391 124.238 122.820 0.046 0.000 1.898 351 A HA -0.027 4.294 4.320 0.001 0.000 0.216 351 A C 2.366 179.990 177.584 0.067 0.000 1.181 351 A CA 0.803 52.885 52.037 0.075 0.000 0.620 351 A CB -0.654 18.425 19.000 0.132 0.000 0.819 351 A HN 0.178 nan 8.150 nan 0.000 0.442 352 L N -0.620 120.623 121.223 0.034 0.000 2.141 352 L HA -0.141 4.199 4.340 0.001 0.000 0.209 352 L C 2.716 179.588 176.870 0.002 0.000 1.094 352 L CA 1.560 56.412 54.840 0.019 0.000 0.763 352 L CB -0.933 41.115 42.059 -0.018 0.000 0.908 352 L HN 0.328 nan 8.230 nan 0.000 0.437 353 T N -0.261 114.289 114.554 -0.006 0.000 2.684 353 T HA -0.216 4.134 4.350 0.001 0.000 0.267 353 T C 1.908 176.625 174.700 0.029 0.000 1.036 353 T CA 1.374 63.464 62.100 -0.017 0.000 1.148 353 T CB -0.119 68.749 68.868 -0.001 0.000 0.863 353 T HN 0.302 nan 8.240 nan 0.000 0.436 354 K N 0.385 120.813 120.400 0.046 0.000 2.097 354 K HA -0.039 4.282 4.320 0.001 0.000 0.206 354 K C 2.557 179.182 176.600 0.041 0.000 1.049 354 K CA 0.905 57.224 56.287 0.055 0.000 0.933 354 K CB -0.104 32.429 32.500 0.056 0.000 0.717 354 K HN 0.031 nan 8.250 nan 0.000 0.442 355 R N 1.175 121.696 120.500 0.036 0.000 2.066 355 R HA -0.090 4.251 4.340 0.001 0.000 0.232 355 R C 1.977 178.282 176.300 0.008 0.000 1.131 355 R CA 1.197 57.313 56.100 0.026 0.000 0.955 355 R CB -0.644 29.681 30.300 0.041 0.000 0.851 355 R HN -0.055 nan 8.270 nan 0.000 0.432 356 V N 0.882 120.798 119.914 0.003 0.000 2.287 356 V HA -0.257 3.864 4.120 0.001 0.000 0.248 356 V C 2.301 178.405 176.094 0.017 0.000 1.053 356 V CA 2.014 64.311 62.300 -0.004 0.000 1.027 356 V CB -0.491 31.311 31.823 -0.034 0.000 0.646 356 V HN 0.311 nan 8.190 nan 0.000 0.447 357 L N -0.334 120.917 121.223 0.047 0.000 2.083 357 L HA -0.234 4.107 4.340 0.001 0.000 0.209 357 L C 2.635 179.527 176.870 0.037 0.000 1.083 357 L CA 1.856 56.743 54.840 0.078 0.000 0.752 357 L CB -0.649 41.480 42.059 0.118 0.000 0.899 357 L HN 0.444 nan 8.230 nan 0.000 0.433 358 Q N 0.531 120.342 119.800 0.018 0.000 2.050 358 Q HA -0.286 4.055 4.340 0.001 0.000 0.202 358 Q C 2.357 178.335 176.000 -0.038 0.000 0.980 358 Q CA 2.024 57.823 55.803 -0.007 0.000 0.840 358 Q CB -0.133 28.602 28.738 -0.006 0.000 0.898 358 Q HN 0.492 nan 8.270 nan 0.000 0.424 359 M N 0.057 119.628 119.600 -0.048 0.000 2.117 359 M HA -0.177 4.304 4.480 0.001 0.000 0.262 359 M C 1.807 178.050 176.300 -0.096 0.000 1.065 359 M CA 1.411 56.659 55.300 -0.087 0.000 1.114 359 M CB 0.026 32.575 32.600 -0.086 0.000 1.361 359 M HN 0.330 nan 8.290 nan 0.000 0.408 360 L N -0.087 121.090 121.223 -0.076 0.000 2.056 360 L HA -0.178 4.163 4.340 0.001 0.000 0.207 360 L C 2.452 179.283 176.870 -0.065 0.000 1.078 360 L CA 1.405 56.195 54.840 -0.083 0.000 0.749 360 L CB -0.677 41.337 42.059 -0.075 0.000 0.901 360 L HN 0.357 nan 8.230 nan 0.000 0.433 361 E N 0.852 121.014 120.200 -0.064 0.000 2.110 361 E HA -0.278 4.073 4.350 0.001 0.000 0.193 361 E C 2.063 178.591 176.600 -0.119 0.000 0.988 361 E CA 1.474 57.813 56.400 -0.102 0.000 0.804 361 E CB 0.037 29.708 29.700 -0.049 0.000 0.745 361 E HN 0.205 nan 8.360 nan 0.000 0.458 362 K N -0.388 119.954 120.400 -0.096 0.000 2.057 362 K HA -0.111 4.209 4.320 0.001 0.000 0.206 362 K C 2.015 178.554 176.600 -0.103 0.000 1.050 362 K CA 1.175 57.403 56.287 -0.099 0.000 0.935 362 K CB -0.373 32.063 32.500 -0.108 0.000 0.715 362 K HN 0.224 nan 8.250 nan 0.000 0.439 363 L N 0.732 121.900 121.223 -0.091 0.000 2.017 363 L HA -0.066 4.275 4.340 0.001 0.000 0.208 363 L C 2.169 179.027 176.870 -0.021 0.000 1.073 363 L CA 2.144 56.965 54.840 -0.033 0.000 0.745 363 L CB -0.896 41.184 42.059 0.035 0.000 0.894 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 A N -0.944 121.758 122.820 -0.198 0.000 1.940 364 A HA -0.253 4.068 4.320 0.001 0.000 0.219 364 A C 2.407 179.860 177.584 -0.218 0.000 1.176 364 A CA 2.075 53.827 52.037 -0.475 0.000 0.631 364 A CB -0.500 17.969 19.000 -0.885 0.000 0.814 364 A HN 0.499 nan 8.150 nan 0.000 0.446 365 K N -0.982 119.326 120.400 -0.154 0.000 2.076 365 K HA -0.080 4.241 4.320 0.001 0.000 0.204 365 K C 1.226 177.791 176.600 -0.058 0.000 1.051 365 K CA 1.292 57.523 56.287 -0.093 0.000 0.949 365 K CB -0.080 32.372 32.500 -0.080 0.000 0.726 365 K HN 0.373 nan 8.250 nan 0.000 0.443 366 D N 0.188 120.556 120.400 -0.054 0.000 2.183 366 D HA -0.061 4.580 4.640 0.001 0.000 0.205 366 D C 0.122 176.414 176.300 -0.013 0.000 0.962 366 D CA 1.073 55.050 54.000 -0.038 0.000 0.849 366 D CB 0.278 41.045 40.800 -0.055 0.000 0.978 366 D HN 0.042 nan 8.370 nan 0.000 0.488 367 D N -0.730 119.675 120.400 0.007 0.000 2.411 367 D HA 0.281 4.921 4.640 0.001 0.000 0.239 367 D C 0.632 176.985 176.300 0.089 0.000 1.307 367 D CA -0.295 53.728 54.000 0.039 0.000 0.930 367 D CB 0.821 41.643 40.800 0.035 0.000 1.395 367 D HN -0.093 nan 8.370 nan 0.000 0.536 368 A N 2.584 125.452 122.820 0.079 0.000 1.940 368 A HA -0.196 4.125 4.320 0.001 0.000 0.219 368 A C 1.874 179.548 177.584 0.151 0.000 1.176 368 A CA 1.576 53.686 52.037 0.123 0.000 0.631 368 A CB -0.216 18.827 19.000 0.071 0.000 0.814 368 A HN 0.604 nan 8.150 nan 0.000 0.446 369 E N -0.287 119.976 120.200 0.105 0.000 2.058 369 E HA -0.213 4.137 4.350 0.001 0.000 0.194 369 E C 2.029 178.694 176.600 0.109 0.000 0.997 369 E CA 1.541 57.998 56.400 0.094 0.000 0.801 369 E CB -0.085 29.656 29.700 0.068 0.000 0.746 369 E HN 0.627 nan 8.360 nan 0.000 0.450 370 K N -0.538 119.930 120.400 0.114 0.000 2.097 370 K HA -0.167 4.154 4.320 0.001 0.000 0.205 370 K C 2.105 178.802 176.600 0.161 0.000 1.050 370 K CA 1.044 57.400 56.287 0.116 0.000 0.938 370 K CB -0.261 32.296 32.500 0.095 0.000 0.718 370 K HN 0.200 nan 8.250 nan 0.000 0.442 371 Y N 2.267 122.632 120.300 0.109 0.000 2.207 371 Y HA -0.270 4.280 4.550 0.001 0.000 0.287 371 Y C 2.344 178.404 175.900 0.267 0.000 1.156 371 Y CA 1.550 59.755 58.100 0.175 0.000 1.182 371 Y CB 0.074 38.591 38.460 0.095 0.000 0.979 371 Y HN 0.066 nan 8.280 nan 0.000 0.521 372 Q N -0.732 119.180 119.800 0.188 0.000 2.119 372 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 372 Q C 2.229 178.277 176.000 0.080 0.000 0.972 372 Q CA 1.876 57.768 55.803 0.148 0.000 0.847 372 Q CB -0.740 28.076 28.738 0.129 0.000 0.903 372 Q HN 0.468 nan 8.270 nan 0.000 0.433 373 T N 1.299 115.888 114.554 0.057 0.000 2.684 373 T HA -0.155 4.196 4.350 0.001 0.000 0.267 373 T C 1.492 176.164 174.700 -0.047 0.000 1.036 373 T CA 1.345 63.447 62.100 0.004 0.000 1.148 373 T CB -0.489 68.398 68.868 0.032 0.000 0.863 373 T HN 0.316 nan 8.240 nan 0.000 0.436 374 F N 0.863 120.738 119.950 -0.125 0.000 2.091 374 F HA -0.145 4.383 4.527 0.001 0.000 0.299 374 F C 2.287 177.970 175.800 -0.194 0.000 1.103 374 F CA 1.374 59.295 58.000 -0.132 0.000 1.228 374 F CB -0.448 38.411 39.000 -0.236 0.000 0.984 374 F HN 0.283 nan 8.300 nan 0.000 0.477 375 W N 1.497 122.503 121.300 -0.491 0.000 2.355 375 W HA -0.248 4.412 4.660 0.001 0.000 0.309 375 W C 2.244 178.519 176.519 -0.406 0.000 1.206 375 W CA 2.055 59.110 57.345 -0.483 0.000 1.284 375 W CB -0.645 28.672 29.460 -0.237 0.000 1.145 375 W HN 0.217 nan 8.180 nan 0.000 0.502 376 Q N -0.318 119.298 119.800 -0.307 0.000 2.135 376 Q HA -0.276 4.064 4.340 0.001 0.000 0.204 376 Q C 2.313 178.005 176.000 -0.512 0.000 0.981 376 Q CA 1.875 57.476 55.803 -0.337 0.000 0.856 376 Q CB -0.293 28.340 28.738 -0.174 0.000 0.902 376 Q HN 0.273 nan 8.270 nan 0.000 0.425 377 Q N -1.199 118.188 119.800 -0.688 0.000 2.163 377 Q HA 0.002 4.343 4.340 0.001 0.000 0.198 377 Q C 1.116 176.371 176.000 -1.241 0.000 0.954 377 Q CA 1.133 56.328 55.803 -1.014 0.000 0.851 377 Q CB 0.343 28.243 28.738 -1.397 0.000 0.928 377 Q HN 0.427 nan 8.270 nan 0.000 0.459 378 F N -1.392 118.012 119.950 -0.911 0.000 2.746 378 F HA 0.301 4.829 4.527 0.001 0.000 0.320 378 F C 1.854 177.070 175.800 -0.972 0.000 1.097 378 F CA -0.121 57.265 58.000 -1.024 0.000 1.195 378 F CB 0.374 38.361 39.000 -1.689 0.000 1.056 378 F HN 0.044 nan 8.300 nan 0.000 0.562 379 G N 1.314 109.404 108.800 -1.182 0.000 2.440 379 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 379 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 379 G C 1.623 176.031 174.900 -0.819 0.000 1.154 379 G CA 0.928 44.934 45.100 -1.824 0.000 0.767 379 G HN 0.304 nan 8.290 nan 0.000 0.552 380 L N 0.247 121.212 121.223 -0.430 0.000 2.141 380 L HA -0.068 4.273 4.340 0.001 0.000 0.209 380 L C 2.924 179.879 176.870 0.143 0.000 1.094 380 L CA 0.333 55.145 54.840 -0.046 0.000 0.763 380 L CB -0.436 41.675 42.059 0.088 0.000 0.908 380 L HN 0.111 nan 8.230 nan 0.000 0.437 381 V N -0.363 119.612 119.914 0.102 0.000 2.323 381 V HA -0.246 3.874 4.120 0.001 0.000 0.244 381 V C 2.336 178.587 176.094 0.261 0.000 1.041 381 V CA 1.234 63.627 62.300 0.155 0.000 1.025 381 V CB -0.358 31.536 31.823 0.119 0.000 0.656 381 V HN 0.267 nan 8.190 nan 0.000 0.451 382 L N 0.232 121.609 121.223 0.257 0.000 2.131 382 L HA -0.134 4.206 4.340 0.001 0.000 0.210 382 L C 2.286 179.320 176.870 0.273 0.000 1.092 382 L CA 1.861 56.937 54.840 0.394 0.000 0.759 382 L CB -0.696 41.636 42.059 0.456 0.000 0.903 382 L HN 0.230 nan 8.230 nan 0.000 0.435 383 K N -0.509 120.015 120.400 0.207 0.000 2.442 383 K HA -0.146 4.174 4.320 0.001 0.000 0.198 383 K C 1.638 178.369 176.600 0.219 0.000 1.042 383 K CA 1.010 57.418 56.287 0.202 0.000 0.958 383 K CB -0.049 32.570 32.500 0.198 0.000 0.766 383 K HN 0.496 nan 8.250 nan 0.000 0.474 384 E N -0.234 120.120 120.200 0.258 0.000 2.347 384 E HA -0.088 4.263 4.350 0.001 0.000 0.196 384 E C 1.985 178.627 176.600 0.069 0.000 1.008 384 E CA 0.538 57.131 56.400 0.323 0.000 0.852 384 E CB 0.058 29.938 29.700 0.299 0.000 0.783 384 E HN 0.417 nan 8.360 nan 0.000 0.505 385 G N 2.303 111.010 108.800 -0.156 0.000 2.404 385 G HA2 -0.179 3.781 3.960 0.001 0.000 0.215 385 G HA3 -0.179 3.781 3.960 0.001 0.000 0.215 385 G C -0.805 173.831 174.900 -0.440 0.000 1.174 385 G CA 0.346 44.991 45.100 -0.759 0.000 0.780 385 G HN 0.206 nan 8.290 nan 0.000 0.537 386 P HA -0.133 nan 4.420 nan 0.000 0.216 386 P C 2.101 179.322 177.300 -0.131 0.000 1.154 386 P CA 2.180 65.219 63.100 -0.101 0.000 0.865 386 P CB -0.111 31.554 31.700 -0.059 0.000 0.789 387 A N -0.719 121.821 122.820 -0.466 0.000 2.014 387 A HA -0.169 4.152 4.320 0.001 0.000 0.218 387 A C 2.213 179.493 177.584 -0.507 0.000 1.163 387 A CA 1.433 52.918 52.037 -0.919 0.000 0.652 387 A CB -0.946 17.192 19.000 -1.437 0.000 0.808 387 A HN 0.214 nan 8.150 nan 0.000 0.449 388 E N -1.130 118.872 120.200 -0.329 0.000 2.340 388 E HA -0.054 4.297 4.350 0.001 0.000 0.194 388 E C -0.643 175.757 176.600 -0.333 0.000 0.996 388 E CA 0.344 56.589 56.400 -0.258 0.000 0.869 388 E CB 0.313 29.990 29.700 -0.037 0.000 0.835 388 E HN 0.317 nan 8.360 nan 0.000 0.493 389 D N -0.695 119.516 120.400 -0.315 0.000 2.363 389 D HA 0.112 4.753 4.640 0.001 0.000 0.258 389 D C 0.021 176.332 176.300 0.020 0.000 1.259 389 D CA -0.412 53.490 54.000 -0.163 0.000 0.921 389 D CB -0.156 40.609 40.800 -0.058 0.000 1.201 389 D HN 0.081 nan 8.370 nan 0.000 0.524 390 F N 1.106 121.039 119.950 -0.028 0.000 2.206 390 F HA -0.034 4.494 4.527 0.001 0.000 0.298 390 F C 2.496 178.304 175.800 0.013 0.000 1.090 390 F CA 0.495 58.491 58.000 -0.007 0.000 1.323 390 F CB 0.112 39.117 39.000 0.008 0.000 1.028 390 F HN 0.398 nan 8.300 nan 0.000 0.492 391 A N 0.814 123.746 122.820 0.188 0.000 1.940 391 A HA -0.236 4.084 4.320 0.001 0.000 0.219 391 A C 1.365 179.015 177.584 0.111 0.000 1.176 391 A CA 1.992 54.104 52.037 0.125 0.000 0.631 391 A CB -0.951 18.101 19.000 0.088 0.000 0.814 391 A HN 0.475 nan 8.150 nan 0.000 0.446 392 N N -0.921 117.849 118.700 0.116 0.000 2.251 392 N HA 0.120 4.860 4.740 0.001 0.000 0.217 392 N C 1.279 176.859 175.510 0.116 0.000 1.124 392 N CA -0.160 52.960 53.050 0.117 0.000 0.843 392 N CB 0.285 38.859 38.487 0.146 0.000 1.024 392 N HN 0.507 nan 8.380 nan 0.000 0.501 393 Q N 0.864 120.737 119.800 0.121 0.000 2.096 393 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 393 Q C 1.736 177.825 176.000 0.147 0.000 0.982 393 Q CA 1.341 57.217 55.803 0.122 0.000 0.850 393 Q CB 0.064 28.877 28.738 0.126 0.000 0.901 393 Q HN 0.541 nan 8.270 nan 0.000 0.422 394 E N -0.073 120.208 120.200 0.135 0.000 2.051 394 E HA -0.203 4.148 4.350 0.001 0.000 0.192 394 E C 1.854 178.572 176.600 0.197 0.000 0.991 394 E CA 1.018 57.516 56.400 0.165 0.000 0.799 394 E CB -0.051 29.695 29.700 0.076 0.000 0.748 394 E HN 0.335 nan 8.360 nan 0.000 0.449 395 A N 0.953 123.861 122.820 0.147 0.000 1.902 395 A HA -0.137 4.184 4.320 0.001 0.000 0.217 395 A C 2.157 179.841 177.584 0.168 0.000 1.181 395 A CA 1.194 53.317 52.037 0.143 0.000 0.623 395 A CB -0.553 18.518 19.000 0.118 0.000 0.818 395 A HN 0.325 nan 8.150 nan 0.000 0.443 396 I N -0.243 120.430 120.570 0.171 0.000 2.179 396 I HA -0.270 3.901 4.170 0.001 0.000 0.242 396 I C 2.977 179.203 176.117 0.181 0.000 1.088 396 I CA 1.017 62.426 61.300 0.182 0.000 1.357 396 I CB -0.337 37.724 38.000 0.103 0.000 1.051 396 I HN 0.349 nan 8.210 nan 0.000 0.409 397 A N 0.767 123.699 122.820 0.187 0.000 1.940 397 A HA -0.249 4.072 4.320 0.001 0.000 0.219 397 A C 2.270 179.908 177.584 0.091 0.000 1.176 397 A CA 1.737 53.883 52.037 0.182 0.000 0.631 397 A CB -0.506 18.687 19.000 0.323 0.000 0.814 397 A HN 0.350 nan 8.150 nan 0.000 0.446 398 K N -0.618 119.881 120.400 0.165 0.000 2.283 398 K HA 0.049 4.369 4.320 0.001 0.000 0.202 398 K C 1.438 178.044 176.600 0.010 0.000 1.048 398 K CA 0.907 57.250 56.287 0.092 0.000 0.948 398 K CB -0.234 32.365 32.500 0.166 0.000 0.742 398 K HN 0.503 nan 8.250 nan 0.000 0.458 399 L N 0.874 122.144 121.223 0.079 0.000 2.446 399 L HA 0.075 4.416 4.340 0.001 0.000 0.219 399 L C 0.694 177.620 176.870 0.094 0.000 1.116 399 L CA -0.090 54.841 54.840 0.151 0.000 0.844 399 L CB -0.107 42.155 42.059 0.340 0.000 0.970 399 L HN 0.069 nan 8.230 nan 0.000 0.457 400 L N 0.898 122.083 121.223 -0.062 0.000 2.461 400 L HA 0.169 4.510 4.340 0.001 0.000 0.272 400 L C 0.145 176.452 176.870 -0.939 0.000 1.197 400 L CA 0.111 54.672 54.840 -0.464 0.000 0.836 400 L CB 0.133 42.068 42.059 -0.207 0.000 1.105 400 L HN 0.129 nan 8.230 nan 0.000 0.477 401 R N 2.445 121.861 120.500 -1.807 0.000 2.673 401 R HA 0.650 4.991 4.340 0.001 0.000 0.281 401 R C -1.414 174.153 176.300 -1.222 0.000 0.991 401 R CA -0.723 54.573 56.100 -1.341 0.000 0.896 401 R CB 2.150 31.585 30.300 -1.442 0.000 1.201 401 R HN 0.336 nan 8.270 nan 0.000 0.457 402 F N -0.270 119.568 119.950 -0.188 0.000 2.599 402 F HA 0.623 5.151 4.527 0.001 0.000 0.311 402 F C 0.398 176.224 175.800 0.043 0.000 1.076 402 F CA -1.110 56.887 58.000 -0.005 0.000 0.937 402 F CB 1.769 40.779 39.000 0.017 0.000 1.282 402 F HN 0.550 nan 8.300 nan 0.000 0.460 403 A N 1.210 124.209 122.820 0.299 0.000 2.351 403 A HA 0.698 5.019 4.320 0.001 0.000 0.257 403 A C -0.042 177.713 177.584 0.285 0.000 1.087 403 A CA 0.222 52.410 52.037 0.252 0.000 0.798 403 A CB 0.434 19.587 19.000 0.255 0.000 1.033 403 A HN 0.929 nan 8.150 nan 0.000 0.488 404 S N -0.943 114.906 115.700 0.249 0.000 2.671 404 S HA 0.502 4.972 4.470 0.001 0.000 0.277 404 S C 0.722 175.434 174.600 0.187 0.000 1.165 404 S CA 0.252 58.572 58.200 0.201 0.000 0.822 404 S CB 0.737 64.033 63.200 0.160 0.000 1.150 404 S HN 1.425 nan 8.310 nan 0.000 0.479 405 T N -1.577 113.047 114.554 0.116 0.000 3.051 405 T HA -0.020 4.330 4.350 0.001 0.000 0.269 405 T C 1.096 175.937 174.700 0.235 0.000 1.127 405 T CA 1.429 63.607 62.100 0.130 0.000 1.107 405 T CB -0.948 67.969 68.868 0.082 0.000 0.898 405 T HN 0.790 nan 8.240 nan 0.000 0.517 406 H N 1.202 120.330 119.070 0.096 0.000 2.553 406 H HA 0.182 4.738 4.556 0.001 0.000 0.265 406 H C 1.032 176.405 175.328 0.075 0.000 0.964 406 H CA 0.302 56.390 56.048 0.065 0.000 1.156 406 H CB 0.385 30.170 29.762 0.039 0.000 1.411 406 H HN 0.508 nan 8.280 nan 0.000 0.558 407 T N -1.937 112.749 114.554 0.220 0.000 2.936 407 T HA 0.132 4.483 4.350 0.001 0.000 0.282 407 T C 0.428 175.226 174.700 0.163 0.000 1.003 407 T CA -0.908 61.289 62.100 0.162 0.000 1.005 407 T CB 2.015 70.970 68.868 0.145 0.000 1.097 407 T HN -0.048 nan 8.240 nan 0.000 0.532 408 D N 0.405 120.880 120.400 0.126 0.000 2.402 408 D HA 0.260 4.901 4.640 0.001 0.000 0.216 408 D C 0.505 176.888 176.300 0.138 0.000 1.128 408 D CA 0.084 54.161 54.000 0.128 0.000 0.833 408 D CB 0.347 41.198 40.800 0.086 0.000 0.971 408 D HN 0.701 nan 8.370 nan 0.000 0.503 409 S N -1.486 114.278 115.700 0.106 0.000 2.643 409 S HA 0.231 4.702 4.470 0.001 0.000 0.270 409 S C 0.763 175.124 174.600 -0.399 0.000 1.166 409 S CA -0.262 57.908 58.200 -0.049 0.000 0.815 409 S CB 1.301 64.469 63.200 -0.054 0.000 1.139 409 S HN -0.118 nan 8.310 nan 0.000 0.472 410 S N 0.501 115.676 115.700 -0.874 0.000 2.555 410 S HA 0.291 4.762 4.470 0.001 0.000 0.230 410 S C 1.012 175.407 174.600 -0.343 0.000 0.978 410 S CA 0.173 57.732 58.200 -1.067 0.000 0.934 410 S CB -1.078 61.586 63.200 -0.893 0.000 0.766 410 S HN 1.471 nan 8.310 nan 0.000 0.533 411 A N 1.419 124.130 122.820 -0.181 0.000 2.540 411 A HA 0.244 4.565 4.320 0.001 0.000 0.239 411 A C 0.296 177.887 177.584 0.011 0.000 1.061 411 A CA -0.147 51.863 52.037 -0.045 0.000 0.758 411 A CB 0.000 18.992 19.000 -0.014 0.000 0.991 411 A HN 0.618 nan 8.150 nan 0.000 0.502 412 Q N 1.494 121.337 119.800 0.072 0.000 2.509 412 Q HA 0.298 4.638 4.340 0.001 0.000 0.230 412 Q C 0.512 176.488 176.000 -0.040 0.000 1.089 412 Q CA 0.272 56.116 55.803 0.067 0.000 0.901 412 Q CB 0.623 29.481 28.738 0.200 0.000 1.208 412 Q HN 0.899 nan 8.270 nan 0.000 0.529 413 T N -3.284 111.266 114.554 -0.008 0.000 3.043 413 T HA 0.190 4.541 4.350 0.001 0.000 0.272 413 T C 0.468 175.165 174.700 -0.005 0.000 0.990 413 T CA -0.154 61.938 62.100 -0.013 0.000 0.897 413 T CB 0.432 69.320 68.868 0.033 0.000 1.111 413 T HN 0.170 nan 8.240 nan 0.000 0.529 414 V N 3.935 123.871 119.914 0.036 0.000 2.461 414 V HA 0.564 4.684 4.120 0.001 0.000 0.275 414 V C 0.656 176.799 176.094 0.081 0.000 1.047 414 V CA -0.709 61.650 62.300 0.097 0.000 0.955 414 V CB 0.941 32.878 31.823 0.191 0.000 0.988 414 V HN 0.676 nan 8.190 nan 0.000 0.471 415 S N 5.093 120.818 115.700 0.041 0.000 2.616 415 S HA 0.493 4.964 4.470 0.001 0.000 0.277 415 S C 0.915 175.538 174.600 0.039 0.000 1.234 415 S CA -0.747 57.453 58.200 -0.001 0.000 1.028 415 S CB 1.167 64.335 63.200 -0.054 0.000 0.988 415 S HN 0.498 nan 8.310 nan 0.000 0.522 416 L N 1.086 122.258 121.223 -0.086 0.000 2.131 416 L HA -0.109 4.232 4.340 0.001 0.000 0.210 416 L C 2.768 179.567 176.870 -0.118 0.000 1.092 416 L CA 1.500 56.168 54.840 -0.287 0.000 0.759 416 L CB -0.622 40.880 42.059 -0.928 0.000 0.903 416 L HN 0.802 nan 8.230 nan 0.000 0.435 417 E N -0.033 120.154 120.200 -0.021 0.000 2.110 417 E HA -0.211 4.139 4.350 0.001 0.000 0.193 417 E C 1.699 178.372 176.600 0.122 0.000 0.988 417 E CA 1.175 57.674 56.400 0.166 0.000 0.804 417 E CB -0.045 29.750 29.700 0.158 0.000 0.745 417 E HN 0.490 nan 8.360 nan 0.000 0.458 418 D N 0.224 120.676 120.400 0.086 0.000 2.092 418 D HA -0.193 4.448 4.640 0.001 0.000 0.193 418 D C 1.731 178.094 176.300 0.106 0.000 0.994 418 D CA 1.051 55.100 54.000 0.082 0.000 0.828 418 D CB -0.531 40.314 40.800 0.076 0.000 0.963 418 D HN 0.219 nan 8.370 nan 0.000 0.450 419 Y N 1.550 121.858 120.300 0.013 0.000 2.097 419 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 419 Y C 2.341 178.250 175.900 0.014 0.000 1.152 419 Y CA 1.384 59.486 58.100 0.002 0.000 1.136 419 Y CB -0.248 38.183 38.460 -0.048 0.000 0.975 419 Y HN -0.209 nan 8.280 nan 0.000 0.498 420 V N 0.207 120.303 119.914 0.305 0.000 2.332 420 V HA -0.337 3.784 4.120 0.001 0.000 0.248 420 V C 2.582 178.731 176.094 0.091 0.000 1.055 420 V CA 2.142 64.574 62.300 0.220 0.000 1.038 420 V CB -1.213 30.762 31.823 0.253 0.000 0.651 420 V HN 0.674 nan 8.190 nan 0.000 0.450 421 S N 1.773 117.519 115.700 0.077 0.000 2.442 421 S HA -0.210 4.261 4.470 0.001 0.000 0.236 421 S C 1.689 176.293 174.600 0.006 0.000 1.007 421 S CA 1.340 59.563 58.200 0.039 0.000 0.965 421 S CB -0.384 62.840 63.200 0.041 0.000 0.773 421 S HN 0.823 nan 8.310 nan 0.000 0.504 422 R N -0.229 120.254 120.500 -0.029 0.000 2.577 422 R HA 0.425 4.766 4.340 0.001 0.000 0.344 422 R C -0.071 176.177 176.300 -0.086 0.000 1.037 422 R CA -0.375 55.697 56.100 -0.047 0.000 1.102 422 R CB -0.312 29.971 30.300 -0.028 0.000 1.313 422 R HN 0.357 nan 8.270 nan 0.000 0.561 423 M N 2.165 121.709 119.600 -0.093 0.000 2.252 423 M HA 0.106 4.587 4.480 0.001 0.000 0.333 423 M C 0.255 176.542 176.300 -0.021 0.000 1.111 423 M CA 0.661 55.914 55.300 -0.078 0.000 1.140 423 M CB 0.604 33.201 32.600 -0.006 0.000 1.538 423 M HN -0.118 nan 8.290 nan 0.000 0.448 424 K N 2.006 122.407 120.400 0.001 0.000 2.202 424 K HA 0.149 4.469 4.320 0.001 0.000 0.264 424 K C -0.250 176.362 176.600 0.019 0.000 1.010 424 K CA -0.361 55.934 56.287 0.014 0.000 0.940 424 K CB 0.401 32.917 32.500 0.027 0.000 0.983 424 K HN 0.479 nan 8.250 nan 0.000 0.475 425 E N 0.300 120.508 120.200 0.013 0.000 2.529 425 E HA -0.009 4.342 4.350 0.001 0.000 0.259 425 E C 1.103 177.715 176.600 0.020 0.000 0.966 425 E CA 0.980 57.388 56.400 0.013 0.000 0.937 425 E CB 0.093 29.798 29.700 0.008 0.000 0.923 425 E HN 0.828 nan 8.360 nan 0.000 0.468 426 G N 3.181 111.993 108.800 0.020 0.000 2.199 426 G HA2 -0.349 3.611 3.960 0.001 0.000 0.254 426 G HA3 -0.349 3.611 3.960 0.001 0.000 0.254 426 G C 0.418 175.343 174.900 0.042 0.000 0.982 426 G CA 0.498 45.614 45.100 0.025 0.000 0.632 426 G HN 0.523 nan 8.290 nan 0.000 0.529 427 Q N 0.547 120.378 119.800 0.052 0.000 2.293 427 Q HA 0.389 4.729 4.340 0.001 0.000 0.263 427 Q C 0.690 176.715 176.000 0.042 0.000 1.002 427 Q CA -0.120 55.734 55.803 0.085 0.000 0.910 427 Q CB 0.373 29.176 28.738 0.109 0.000 1.185 427 Q HN 0.360 nan 8.270 nan 0.000 0.401 428 E N 3.116 123.330 120.200 0.023 0.000 2.511 428 E HA 0.155 4.506 4.350 0.001 0.000 0.209 428 E C -0.560 175.971 176.600 -0.116 0.000 0.986 428 E CA 0.354 56.735 56.400 -0.032 0.000 0.974 428 E CB 0.840 30.529 29.700 -0.019 0.000 1.030 428 E HN 0.476 nan 8.360 nan 0.000 0.490 429 K N 0.419 120.686 120.400 -0.221 0.000 2.444 429 K HA 0.543 4.863 4.320 0.001 0.000 0.252 429 K C -0.414 175.863 176.600 -0.538 0.000 0.993 429 K CA -0.780 55.243 56.287 -0.441 0.000 0.847 429 K CB 2.350 34.491 32.500 -0.598 0.000 1.340 429 K HN -0.165 nan 8.250 nan 0.000 0.446 430 I N 2.712 122.925 120.570 -0.594 0.000 2.297 430 I HA 0.207 4.378 4.170 0.001 0.000 0.291 430 I C -0.781 175.059 176.117 -0.462 0.000 1.033 430 I CA -0.485 60.427 61.300 -0.647 0.000 1.253 430 I CB 0.202 37.529 38.000 -1.120 0.000 1.396 430 I HN 0.367 nan 8.210 nan 0.000 0.476 431 Y N 6.622 126.909 120.300 -0.023 0.000 2.310 431 Y HA 0.446 4.997 4.550 0.001 0.000 0.326 431 Y C -0.041 175.913 175.900 0.091 0.000 1.151 431 Y CA -0.372 57.755 58.100 0.045 0.000 1.195 431 Y CB 1.050 39.540 38.460 0.051 0.000 1.210 431 Y HN 0.490 nan 8.280 nan 0.000 0.483 432 Y N 0.850 121.232 120.300 0.136 0.000 2.615 432 Y HA 0.801 5.352 4.550 0.001 0.000 0.341 432 Y C -1.900 174.037 175.900 0.060 0.000 1.089 432 Y CA -1.834 56.296 58.100 0.050 0.000 1.049 432 Y CB 1.482 39.925 38.460 -0.028 0.000 1.296 432 Y HN 0.541 nan 8.280 nan 0.000 0.470 433 I N 2.202 122.841 120.570 0.116 0.000 2.686 433 I HA 0.557 4.728 4.170 0.001 0.000 0.295 433 I C -1.066 175.171 176.117 0.201 0.000 1.114 433 I CA -0.718 60.601 61.300 0.031 0.000 1.038 433 I CB 2.474 40.486 38.000 0.021 0.000 1.238 433 I HN 0.985 nan 8.210 nan 0.000 0.420 434 T N 3.786 118.444 114.554 0.173 0.000 2.859 434 T HA 0.929 5.280 4.350 0.001 0.000 0.281 434 T C -0.507 174.261 174.700 0.114 0.000 1.005 434 T CA -0.516 61.695 62.100 0.184 0.000 1.025 434 T CB 1.907 70.897 68.868 0.204 0.000 0.977 434 T HN 0.827 nan 8.240 nan 0.000 0.458 435 A N 1.630 124.516 122.820 0.110 0.000 2.588 435 A HA 0.652 4.973 4.320 0.001 0.000 0.290 435 A C 0.208 177.840 177.584 0.081 0.000 1.136 435 A CA -0.747 51.339 52.037 0.082 0.000 0.681 435 A CB 0.818 19.857 19.000 0.066 0.000 1.282 435 A HN 0.684 nan 8.150 nan 0.000 0.421 436 D N 0.437 120.874 120.400 0.062 0.000 2.269 436 D HA 0.077 4.718 4.640 0.001 0.000 0.208 436 D C 0.743 177.080 176.300 0.062 0.000 0.963 436 D CA 1.940 55.973 54.000 0.054 0.000 0.864 436 D CB 0.150 40.972 40.800 0.038 0.000 0.936 436 D HN 0.680 nan 8.370 nan 0.000 0.505 437 S N -1.622 114.122 115.700 0.073 0.000 2.579 437 S HA 0.193 4.663 4.470 0.001 0.000 0.272 437 S C 0.430 175.108 174.600 0.131 0.000 1.141 437 S CA -0.898 57.361 58.200 0.099 0.000 0.843 437 S CB 1.337 64.583 63.200 0.077 0.000 1.122 437 S HN 0.003 nan 8.310 nan 0.000 0.468 438 Y N 2.090 122.423 120.300 0.054 0.000 2.128 438 Y HA -0.076 4.475 4.550 0.001 0.000 0.284 438 Y C 2.440 178.373 175.900 0.056 0.000 1.154 438 Y CA 2.603 60.742 58.100 0.064 0.000 1.149 438 Y CB -0.927 37.571 38.460 0.063 0.000 0.976 438 Y HN 0.905 nan 8.280 nan 0.000 0.505 439 A N 0.474 123.272 122.820 -0.036 0.000 1.902 439 A HA -0.090 4.230 4.320 0.001 0.000 0.217 439 A C 2.437 179.949 177.584 -0.119 0.000 1.181 439 A CA 1.935 53.895 52.037 -0.130 0.000 0.623 439 A CB -1.502 17.500 19.000 0.004 0.000 0.818 439 A HN 0.636 nan 8.150 nan 0.000 0.443 440 A N -0.142 122.649 122.820 -0.047 0.000 1.898 440 A HA 0.197 4.518 4.320 0.001 0.000 0.216 440 A C 2.507 180.068 177.584 -0.037 0.000 1.181 440 A CA 1.971 53.991 52.037 -0.027 0.000 0.620 440 A CB -1.030 17.975 19.000 0.008 0.000 0.819 440 A HN 1.031 nan 8.150 nan 0.000 0.442 441 A N -0.047 122.747 122.820 -0.043 0.000 1.865 441 A HA -0.236 4.085 4.320 0.001 0.000 0.217 441 A C 2.152 179.681 177.584 -0.092 0.000 1.191 441 A CA 2.168 54.185 52.037 -0.032 0.000 0.623 441 A CB -0.563 18.443 19.000 0.010 0.000 0.826 441 A HN 0.532 nan 8.150 nan 0.000 0.444 442 K N 0.020 120.277 120.400 -0.238 0.000 2.103 442 K HA -0.142 4.179 4.320 0.001 0.000 0.207 442 K C 1.917 178.441 176.600 -0.127 0.000 1.048 442 K CA 1.730 57.863 56.287 -0.256 0.000 0.930 442 K CB -0.154 32.051 32.500 -0.492 0.000 0.716 442 K HN 0.640 nan 8.250 nan 0.000 0.444 443 S N -0.434 115.203 115.700 -0.104 0.000 2.575 443 S HA 0.047 4.517 4.470 0.001 0.000 0.215 443 S C 0.572 175.143 174.600 -0.048 0.000 0.966 443 S CA -0.383 57.778 58.200 -0.065 0.000 0.911 443 S CB 0.291 63.458 63.200 -0.056 0.000 0.780 443 S HN 0.167 nan 8.310 nan 0.000 0.514 444 S N 3.344 119.024 115.700 -0.033 0.000 2.544 444 S HA 0.175 4.645 4.470 0.001 0.000 0.290 444 S C -1.485 173.079 174.600 -0.061 0.000 1.276 444 S CA -1.034 57.156 58.200 -0.017 0.000 1.075 444 S CB 0.550 63.785 63.200 0.057 0.000 0.849 444 S HN 0.183 nan 8.310 nan 0.000 0.494 445 P HA -0.104 nan 4.420 nan 0.000 0.221 445 P C 0.805 177.984 177.300 -0.201 0.000 1.145 445 P CA 1.084 64.073 63.100 -0.184 0.000 0.795 445 P CB -0.045 31.506 31.700 -0.248 0.000 0.775 446 H N -1.185 117.859 119.070 -0.043 0.000 2.545 446 H HA 0.074 4.631 4.556 0.001 0.000 0.282 446 H C 1.755 177.042 175.328 -0.069 0.000 1.020 446 H CA 0.787 56.801 56.048 -0.057 0.000 1.243 446 H CB -0.397 29.329 29.762 -0.060 0.000 1.377 446 H HN 0.245 nan 8.280 nan 0.000 0.581 447 L N 0.257 121.502 121.223 0.036 0.000 2.492 447 L HA -0.045 4.296 4.340 0.001 0.000 0.223 447 L C 2.088 178.945 176.870 -0.021 0.000 1.132 447 L CA 0.397 55.237 54.840 0.000 0.000 0.850 447 L CB -0.057 42.004 42.059 0.002 0.000 0.966 447 L HN 0.178 nan 8.230 nan 0.000 0.454 448 E N 0.327 120.509 120.200 -0.029 0.000 2.051 448 E HA -0.265 4.085 4.350 0.001 0.000 0.192 448 E C 2.047 178.626 176.600 -0.035 0.000 0.991 448 E CA 1.116 57.497 56.400 -0.032 0.000 0.799 448 E CB -0.142 29.533 29.700 -0.041 0.000 0.748 448 E HN 0.209 nan 8.360 nan 0.000 0.449 449 L N 1.107 122.303 121.223 -0.045 0.000 2.013 449 L HA -0.225 4.116 4.340 0.001 0.000 0.212 449 L C 1.983 178.811 176.870 -0.070 0.000 1.073 449 L CA 1.706 56.512 54.840 -0.057 0.000 0.753 449 L CB -0.506 41.511 42.059 -0.070 0.000 0.890 449 L HN 0.144 nan 8.230 nan 0.000 0.432 450 L N -0.487 120.680 121.223 -0.094 0.000 2.056 450 L HA -0.172 4.168 4.340 0.001 0.000 0.207 450 L C 2.705 179.557 176.870 -0.030 0.000 1.078 450 L CA 1.781 56.561 54.840 -0.101 0.000 0.749 450 L CB -1.642 40.333 42.059 -0.140 0.000 0.901 450 L HN 0.445 nan 8.230 nan 0.000 0.433 451 R N 0.530 121.024 120.500 -0.010 0.000 2.096 451 R HA -0.244 4.097 4.340 0.001 0.000 0.240 451 R C 2.287 178.594 176.300 0.012 0.000 1.139 451 R CA 1.871 57.982 56.100 0.019 0.000 0.952 451 R CB -0.016 30.292 30.300 0.014 0.000 0.854 451 R HN 0.051 nan 8.270 nan 0.000 0.436 452 K N 0.709 121.105 120.400 -0.006 0.000 2.217 452 K HA -0.047 4.274 4.320 0.001 0.000 0.202 452 K C 1.376 177.972 176.600 -0.006 0.000 1.051 452 K CA 1.354 57.637 56.287 -0.008 0.000 0.952 452 K CB 0.227 32.719 32.500 -0.014 0.000 0.736 452 K HN 0.007 nan 8.250 nan 0.000 0.453 453 K N -0.521 119.873 120.400 -0.010 0.000 2.444 453 K HA 0.138 4.459 4.320 0.001 0.000 0.193 453 K C 0.565 177.173 176.600 0.014 0.000 1.024 453 K CA 0.738 57.022 56.287 -0.005 0.000 1.077 453 K CB 0.179 32.667 32.500 -0.020 0.000 0.833 453 K HN 0.389 nan 8.250 nan 0.000 0.517 454 G N 2.153 110.971 108.800 0.030 0.000 2.198 454 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 454 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 454 G C 0.104 175.074 174.900 0.116 0.000 1.025 454 G CA 0.069 45.208 45.100 0.065 0.000 0.769 454 G HN 0.291 nan 8.290 nan 0.000 0.507 455 I N 0.406 121.023 120.570 0.078 0.000 2.353 455 I HA 0.301 4.472 4.170 0.001 0.000 0.293 455 I C 0.768 176.888 176.117 0.005 0.000 0.992 455 I CA -0.689 60.644 61.300 0.055 0.000 1.268 455 I CB 1.486 39.508 38.000 0.037 0.000 1.387 455 I HN 0.211 nan 8.210 nan 0.000 0.478 456 E N 5.074 125.172 120.200 -0.169 0.000 2.373 456 E HA 0.321 4.672 4.350 0.001 0.000 0.267 456 E C -1.365 175.271 176.600 0.060 0.000 1.032 456 E CA -0.360 55.768 56.400 -0.452 0.000 0.889 456 E CB 1.130 30.314 29.700 -0.859 0.000 0.984 456 E HN 0.326 nan 8.360 nan 0.000 0.425 457 V N 5.705 125.655 119.914 0.059 0.000 2.531 457 V HA 0.248 4.369 4.120 0.001 0.000 0.301 457 V C -0.073 176.120 176.094 0.165 0.000 1.034 457 V CA -0.818 61.590 62.300 0.179 0.000 0.865 457 V CB 1.449 33.333 31.823 0.102 0.000 0.995 457 V HN 0.643 nan 8.190 nan 0.000 0.424 458 L N 5.294 126.613 121.223 0.160 0.000 2.416 458 L HA 0.375 4.716 4.340 0.001 0.000 0.272 458 L C -0.431 176.535 176.870 0.160 0.000 1.161 458 L CA -0.087 54.811 54.840 0.097 0.000 0.845 458 L CB 0.412 42.372 42.059 -0.165 0.000 1.119 458 L HN 0.455 nan 8.230 nan 0.000 0.464 459 L N 5.602 126.953 121.223 0.212 0.000 2.301 459 L HA 0.428 4.769 4.340 0.001 0.000 0.278 459 L C -0.471 176.569 176.870 0.282 0.000 1.022 459 L CA -0.194 54.786 54.840 0.233 0.000 0.854 459 L CB 0.748 42.961 42.059 0.257 0.000 1.226 459 L HN 0.445 nan 8.230 nan 0.000 0.429 460 L N 3.110 124.484 121.223 0.253 0.000 2.272 460 L HA 0.388 4.729 4.340 0.001 0.000 0.289 460 L C 0.646 177.644 176.870 0.214 0.000 1.032 460 L CA -0.047 54.948 54.840 0.259 0.000 0.810 460 L CB 1.606 43.800 42.059 0.225 0.000 1.205 460 L HN 0.695 nan 8.230 nan 0.000 0.422 461 S N -0.931 114.892 115.700 0.206 0.000 3.009 461 S HA 0.225 4.696 4.470 0.001 0.000 0.254 461 S C -0.175 174.498 174.600 0.122 0.000 1.004 461 S CA -0.758 57.538 58.200 0.161 0.000 1.119 461 S CB 0.237 63.547 63.200 0.183 0.000 1.075 461 S HN 0.491 nan 8.310 nan 0.000 0.618 462 D N 1.961 122.436 120.400 0.125 0.000 2.193 462 D HA 0.367 5.008 4.640 0.001 0.000 0.249 462 D C 0.821 177.171 176.300 0.082 0.000 1.034 462 D CA -0.641 53.408 54.000 0.081 0.000 0.902 462 D CB 1.168 42.016 40.800 0.080 0.000 1.182 462 D HN -0.089 nan 8.370 nan 0.000 0.436 463 R N 1.377 121.902 120.500 0.041 0.000 2.103 463 R HA -0.123 4.218 4.340 0.001 0.000 0.242 463 R C 1.992 178.349 176.300 0.095 0.000 1.142 463 R CA 0.619 56.745 56.100 0.043 0.000 0.960 463 R CB -0.699 29.592 30.300 -0.015 0.000 0.858 463 R HN 0.568 nan 8.270 nan 0.000 0.439 464 I N 1.476 122.114 120.570 0.113 0.000 2.700 464 I HA -0.227 3.944 4.170 0.001 0.000 0.261 464 I C 0.891 177.181 176.117 0.287 0.000 1.219 464 I CA 1.166 62.601 61.300 0.224 0.000 1.463 464 I CB -0.072 38.066 38.000 0.230 0.000 1.092 464 I HN 0.040 nan 8.210 nan 0.000 0.452 465 D N 0.968 121.487 120.400 0.198 0.000 2.117 465 D HA -0.222 4.418 4.640 0.001 0.000 0.197 465 D C 1.947 178.329 176.300 0.137 0.000 0.987 465 D CA 1.327 55.423 54.000 0.160 0.000 0.829 465 D CB -0.229 40.661 40.800 0.150 0.000 0.961 465 D HN 0.494 nan 8.370 nan 0.000 0.460 466 E N -0.552 119.750 120.200 0.170 0.000 2.160 466 E HA -0.189 4.161 4.350 0.001 0.000 0.195 466 E C 1.826 178.550 176.600 0.206 0.000 0.991 466 E CA 0.749 57.247 56.400 0.163 0.000 0.810 466 E CB -0.081 29.714 29.700 0.158 0.000 0.742 466 E HN 0.385 nan 8.360 nan 0.000 0.466 467 W N 0.758 122.098 121.300 0.066 0.000 2.525 467 W HA 0.043 4.704 4.660 0.001 0.000 0.288 467 W C 2.107 178.727 176.519 0.168 0.000 1.200 467 W CA 0.718 58.130 57.345 0.112 0.000 1.349 467 W CB -0.190 29.345 29.460 0.125 0.000 1.102 467 W HN -0.102 nan 8.180 nan 0.000 0.558 468 M N 0.271 119.908 119.600 0.061 0.000 2.149 468 M HA -0.233 4.248 4.480 0.001 0.000 0.261 468 M C 1.405 177.588 176.300 -0.195 0.000 1.064 468 M CA 1.646 56.862 55.300 -0.140 0.000 1.102 468 M CB -0.241 32.370 32.600 0.018 0.000 1.369 468 M HN -0.088 nan 8.290 nan 0.000 0.408 469 M N 0.219 119.691 119.600 -0.213 0.000 2.630 469 M HA -0.070 4.411 4.480 0.001 0.000 0.254 469 M C 1.161 177.279 176.300 -0.304 0.000 1.092 469 M CA 0.819 55.917 55.300 -0.337 0.000 1.087 469 M CB -1.639 30.721 32.600 -0.399 0.000 1.453 469 M HN 0.350 nan 8.290 nan 0.000 0.509 470 N N -0.277 118.200 118.700 -0.371 0.000 2.396 470 N HA -0.110 4.631 4.740 0.001 0.000 0.180 470 N C 1.138 176.151 175.510 -0.828 0.000 1.028 470 N CA 1.295 53.977 53.050 -0.612 0.000 0.893 470 N CB 0.025 38.002 38.487 -0.851 0.000 0.967 470 N HN 0.477 nan 8.380 nan 0.000 0.440 471 Y N -0.185 119.929 120.300 -0.310 0.000 2.581 471 Y HA 0.312 4.863 4.550 0.001 0.000 0.271 471 Y C 1.016 176.773 175.900 -0.238 0.000 1.100 471 Y CA -0.283 57.653 58.100 -0.274 0.000 1.281 471 Y CB 0.650 38.958 38.460 -0.253 0.000 1.237 471 Y HN -0.113 nan 8.280 nan 0.000 0.514 472 L N 2.796 123.934 121.223 -0.142 0.000 2.328 472 L HA 0.163 4.504 4.340 0.001 0.000 0.280 472 L C 0.637 177.338 176.870 -0.282 0.000 1.111 472 L CA 0.265 54.984 54.840 -0.201 0.000 0.909 472 L CB 0.271 42.129 42.059 -0.335 0.000 1.277 472 L HN 0.350 nan 8.230 nan 0.000 0.433 473 T N -0.727 113.800 114.554 -0.045 0.000 2.985 473 T HA 0.242 4.593 4.350 0.001 0.000 0.254 473 T C 0.451 175.346 174.700 0.324 0.000 1.021 473 T CA -0.199 61.947 62.100 0.076 0.000 0.957 473 T CB 0.719 69.572 68.868 -0.025 0.000 1.047 473 T HN 0.516 nan 8.240 nan 0.000 0.511 474 E N -0.406 120.005 120.200 0.351 0.000 2.372 474 E HA 0.574 4.925 4.350 0.001 0.000 0.279 474 E C -2.314 174.474 176.600 0.313 0.000 0.946 474 E CA -0.985 55.550 56.400 0.224 0.000 0.769 474 E CB 2.390 32.126 29.700 0.059 0.000 1.230 474 E HN 0.192 nan 8.360 nan 0.000 0.442 475 F N 2.982 122.900 119.950 -0.053 0.000 2.574 475 F HA 0.259 4.786 4.527 0.001 0.000 0.313 475 F C -0.423 175.322 175.800 -0.092 0.000 1.130 475 F CA -0.527 57.457 58.000 -0.027 0.000 0.936 475 F CB 1.534 40.529 39.000 -0.008 0.000 1.219 475 F HN 0.609 nan 8.300 nan 0.000 0.445 476 D N 4.273 124.151 120.400 -0.870 0.000 2.702 476 D HA -0.178 4.463 4.640 0.001 0.000 0.233 476 D C 1.110 177.260 176.300 -0.249 0.000 1.164 476 D CA 2.210 55.864 54.000 -0.576 0.000 0.638 476 D CB -1.012 39.455 40.800 -0.555 0.000 1.041 476 D HN 1.516 nan 8.370 nan 0.000 0.422 477 G N -0.748 107.937 108.800 -0.191 0.000 2.184 477 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 477 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 477 G C 0.063 174.898 174.900 -0.109 0.000 0.975 477 G CA 0.586 45.613 45.100 -0.121 0.000 0.642 477 G HN 0.476 nan 8.290 nan 0.000 0.536 478 K N 1.199 121.519 120.400 -0.133 0.000 2.263 478 K HA 0.470 4.791 4.320 0.001 0.000 0.272 478 K C -2.694 173.767 176.600 -0.233 0.000 1.033 478 K CA -2.205 53.979 56.287 -0.172 0.000 0.884 478 K CB 1.929 34.315 32.500 -0.190 0.000 1.107 478 K HN 0.070 nan 8.250 nan 0.000 0.460 479 P HA 0.058 nan 4.420 nan 0.000 0.269 479 P C -0.483 176.670 177.300 -0.245 0.000 1.209 479 P CA 0.004 63.030 63.100 -0.124 0.000 0.776 479 P CB 0.251 31.908 31.700 -0.072 0.000 0.876 480 F N 1.347 121.248 119.950 -0.081 0.000 2.399 480 F HA 0.382 4.910 4.527 0.001 0.000 0.342 480 F C 1.081 176.902 175.800 0.035 0.000 1.106 480 F CA 0.560 58.534 58.000 -0.044 0.000 1.196 480 F CB 0.747 39.717 39.000 -0.050 0.000 1.163 480 F HN 0.204 nan 8.300 nan 0.000 0.547 481 Q N 1.903 121.818 119.800 0.192 0.000 2.285 481 Q HA 0.289 4.630 4.340 0.001 0.000 0.269 481 Q C -0.703 175.197 176.000 -0.166 0.000 1.030 481 Q CA -0.591 55.247 55.803 0.059 0.000 0.788 481 Q CB 1.986 30.702 28.738 -0.038 0.000 1.266 481 Q HN 0.565 nan 8.270 nan 0.000 0.438 482 S N 2.586 118.019 115.700 -0.446 0.000 2.516 482 S HA 0.127 4.598 4.470 0.001 0.000 0.282 482 S C 1.084 175.489 174.600 -0.325 0.000 1.286 482 S CA 0.113 57.840 58.200 -0.789 0.000 1.066 482 S CB 0.306 63.178 63.200 -0.547 0.000 0.884 482 S HN 0.789 nan 8.310 nan 0.000 0.491 483 V N 3.643 123.383 119.914 -0.290 0.000 3.141 483 V HA 0.044 4.164 4.120 0.001 0.000 0.265 483 V C 1.660 177.567 176.094 -0.312 0.000 1.126 483 V CA 1.532 63.722 62.300 -0.183 0.000 1.141 483 V CB -0.740 31.011 31.823 -0.120 0.000 0.743 483 V HN 0.747 nan 8.190 nan 0.000 0.492 484 S N -0.079 115.355 115.700 -0.444 0.000 2.522 484 S HA 0.158 4.629 4.470 0.001 0.000 0.227 484 S C 0.738 175.058 174.600 -0.466 0.000 0.986 484 S CA 0.552 58.303 58.200 -0.749 0.000 0.929 484 S CB -0.208 62.718 63.200 -0.457 0.000 0.769 484 S HN 0.706 nan 8.310 nan 0.000 0.529 485 K N 1.873 122.114 120.400 -0.264 0.000 2.394 485 K HA 0.416 4.737 4.320 0.001 0.000 0.260 485 K C -1.085 175.461 176.600 -0.090 0.000 0.967 485 K CA -0.413 55.789 56.287 -0.141 0.000 0.855 485 K CB 2.181 34.622 32.500 -0.098 0.000 1.101 485 K HN -0.098 nan 8.250 nan 0.000 0.433 486 V N 4.468 124.350 119.914 -0.054 0.000 2.529 486 V HA -0.025 4.095 4.120 0.001 0.000 0.292 486 V C 0.415 176.505 176.094 -0.008 0.000 1.028 486 V CA 0.217 62.504 62.300 -0.021 0.000 1.074 486 V CB 0.213 32.034 31.823 -0.004 0.000 0.958 486 V HN 0.856 nan 8.190 nan 0.000 0.481 487 D N 3.098 123.504 120.400 0.011 0.000 2.553 487 D HA 0.288 4.929 4.640 0.001 0.000 0.249 487 D C 0.629 176.945 176.300 0.028 0.000 1.062 487 D CA -0.709 53.304 54.000 0.021 0.000 1.085 487 D CB 1.296 42.116 40.800 0.034 0.000 1.350 487 D HN 0.273 nan 8.370 nan 0.000 0.575 488 E N 0.109 120.324 120.200 0.026 0.000 2.086 488 E HA -0.238 4.113 4.350 0.001 0.000 0.200 488 E C 2.014 178.638 176.600 0.040 0.000 1.012 488 E CA 2.635 59.050 56.400 0.025 0.000 0.812 488 E CB -0.664 29.047 29.700 0.019 0.000 0.743 488 E HN 0.574 nan 8.360 nan 0.000 0.453 489 S N 0.483 116.223 115.700 0.066 0.000 2.368 489 S HA -0.138 4.333 4.470 0.001 0.000 0.225 489 S C 2.059 176.718 174.600 0.098 0.000 1.030 489 S CA 1.092 59.355 58.200 0.104 0.000 0.999 489 S CB -0.536 62.766 63.200 0.169 0.000 0.844 489 S HN 0.195 nan 8.310 nan 0.000 0.459 490 L N 1.085 122.355 121.223 0.079 0.000 2.095 490 L HA 0.068 4.409 4.340 0.001 0.000 0.204 490 L C 3.013 179.880 176.870 -0.006 0.000 1.080 490 L CA 1.413 56.253 54.840 0.001 0.000 0.759 490 L CB -0.586 41.458 42.059 -0.025 0.000 0.914 490 L HN 0.377 nan 8.230 nan 0.000 0.439 491 E N 1.141 121.346 120.200 0.008 0.000 2.065 491 E HA -0.312 4.039 4.350 0.001 0.000 0.201 491 E C 2.033 178.635 176.600 0.004 0.000 1.016 491 E CA 2.087 58.490 56.400 0.004 0.000 0.818 491 E CB 0.035 29.740 29.700 0.008 0.000 0.749 491 E HN 0.486 nan 8.360 nan 0.000 0.453 492 K N 0.043 120.450 120.400 0.011 0.000 2.366 492 K HA -0.068 4.252 4.320 0.001 0.000 0.198 492 K C 2.071 178.675 176.600 0.006 0.000 1.044 492 K CA 0.655 56.948 56.287 0.010 0.000 0.973 492 K CB -0.062 32.447 32.500 0.016 0.000 0.767 492 K HN 0.179 nan 8.250 nan 0.000 0.475 493 L N 1.419 122.642 121.223 0.001 0.000 2.109 493 L HA -0.008 4.333 4.340 0.001 0.000 0.207 493 L C 1.678 178.536 176.870 -0.020 0.000 1.086 493 L CA 0.462 55.293 54.840 -0.014 0.000 0.760 493 L CB -0.346 41.688 42.059 -0.043 0.000 0.910 493 L HN 0.281 nan 8.230 nan 0.000 0.437 494 A N 0.000 122.808 122.820 -0.020 0.000 2.254 494 A HA 0.000 4.321 4.320 0.001 0.000 0.244 494 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 494 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 494 A HN 0.000 nan 8.150 nan 0.000 0.486