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 1t89_1_B DATA FIRST_RESID 231 DATA SEQUENCE APELLGGPSV FLFPPKPKDT LMISRTPEVT cVVVDVSHED PEVKFNWYVD DATA SEQUENCE GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK cKVSNKALPA DATA SEQUENCE PIEKTISKAK GQPREPQVYT LPPSREEMTK NQVSLTcLVK GFYPSDIAVE DATA SEQUENCE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFScSVMHE DATA SEQUENCE ALHNHYTQKS LSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 231 A C 0.000 177.565 177.584 -0.032 0.000 1.274 231 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 231 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 232 P HA 0.493 nan 4.420 nan 0.000 0.301 232 P C -0.907 176.377 177.300 -0.028 0.000 1.385 232 P CA -0.179 62.905 63.100 -0.027 0.000 0.902 232 P CB 1.517 33.204 31.700 -0.020 0.000 0.965 233 E N 2.382 122.571 120.200 -0.018 0.000 2.373 233 E HA 0.151 4.502 4.350 0.000 0.000 0.267 233 E C -0.129 176.463 176.600 -0.013 0.000 1.032 233 E CA -0.298 56.093 56.400 -0.016 0.000 0.889 233 E CB 0.709 30.402 29.700 -0.012 0.000 0.984 233 E HN 0.492 nan 8.360 nan 0.000 0.425 234 L N 5.656 126.870 121.223 -0.014 0.000 3.184 234 L HA 0.173 4.514 4.340 0.000 0.000 0.283 234 L C 0.203 177.063 176.870 -0.016 0.000 1.218 234 L CA -0.334 54.498 54.840 -0.013 0.000 1.028 234 L CB 0.234 42.286 42.059 -0.012 0.000 1.400 234 L HN 0.575 nan 8.230 nan 0.000 0.591 235 L N 0.615 121.829 121.223 -0.016 0.000 2.949 235 L HA 0.232 4.573 4.340 0.000 0.000 0.293 235 L C 0.128 176.985 176.870 -0.022 0.000 1.021 235 L CA 0.530 55.358 54.840 -0.019 0.000 1.064 235 L CB -1.459 40.590 42.059 -0.016 0.000 1.524 235 L HN 0.266 nan 8.230 nan 0.000 0.435 236 G N 1.808 110.591 108.800 -0.028 0.000 2.312 236 G HA2 0.296 4.256 3.960 0.000 0.000 0.322 236 G HA3 0.296 4.256 3.960 0.000 0.000 0.322 236 G C -0.145 174.728 174.900 -0.044 0.000 1.645 236 G CA -0.580 44.499 45.100 -0.035 0.000 0.919 236 G HN 0.918 nan 8.290 nan 0.000 0.699 237 G N 2.747 111.512 108.800 -0.058 0.000 2.305 237 G HA2 0.471 4.431 3.960 0.000 0.000 0.281 237 G HA3 0.471 4.431 3.960 0.000 0.000 0.281 237 G C -1.130 173.721 174.900 -0.082 0.000 1.085 237 G CA -0.218 44.838 45.100 -0.074 0.000 1.211 237 G HN 0.597 nan 8.290 nan 0.000 0.421 238 P HA -0.077 nan 4.420 nan 0.000 0.252 238 P C 0.551 177.788 177.300 -0.105 0.000 1.147 238 P CA 0.324 63.389 63.100 -0.059 0.000 0.779 238 P CB 0.319 31.994 31.700 -0.041 0.000 0.733 239 S N 1.835 117.463 115.700 -0.121 0.000 2.572 239 S HA 0.218 4.688 4.470 0.000 0.000 0.267 239 S C 0.601 175.011 174.600 -0.316 0.000 1.361 239 S CA -0.480 57.569 58.200 -0.252 0.000 1.009 239 S CB 0.411 63.427 63.200 -0.306 0.000 0.888 239 S HN 0.339 nan 8.310 nan 0.000 0.553 240 V N 1.566 121.165 119.914 -0.524 0.000 2.656 240 V HA 0.579 4.699 4.120 0.000 0.000 0.307 240 V C -1.114 174.539 176.094 -0.735 0.000 1.051 240 V CA -0.612 61.421 62.300 -0.445 0.000 0.893 240 V CB 1.260 32.894 31.823 -0.316 0.000 0.999 240 V HN 0.780 nan 8.190 nan 0.000 0.426 241 F N 3.835 123.683 119.950 -0.171 0.000 2.547 241 F HA 0.632 5.159 4.527 0.001 0.000 0.316 241 F C -0.368 175.147 175.800 -0.475 0.000 1.121 241 F CA -0.550 57.239 58.000 -0.351 0.000 0.911 241 F CB 1.977 40.752 39.000 -0.376 0.000 1.179 241 F HN 0.225 nan 8.300 nan 0.000 0.443 242 L N 4.378 125.379 121.223 -0.370 0.000 2.356 242 L HA 0.599 4.939 4.340 0.000 0.000 0.277 242 L C -1.680 174.936 176.870 -0.424 0.000 0.996 242 L CA -0.598 54.079 54.840 -0.271 0.000 0.822 242 L CB 1.377 43.389 42.059 -0.078 0.000 1.256 242 L HN 0.489 nan 8.230 nan 0.000 0.413 243 F N 5.417 125.430 119.950 0.104 0.000 2.495 243 F HA 0.584 5.112 4.527 0.001 0.000 0.327 243 F C -1.745 174.027 175.800 -0.046 0.000 1.103 243 F CA -2.163 55.856 58.000 0.032 0.000 0.949 243 F CB 1.157 40.165 39.000 0.013 0.000 1.142 243 F HN 0.355 nan 8.300 nan 0.000 0.457 244 P HA 0.185 nan 4.420 nan 0.000 0.296 244 P C -2.702 174.466 177.300 -0.220 0.000 1.295 244 P CA -0.712 62.275 63.100 -0.189 0.000 0.754 244 P CB 0.052 31.692 31.700 -0.099 0.000 1.311 245 P HA 0.299 nan 4.420 nan 0.000 0.287 245 P C -0.749 176.508 177.300 -0.072 0.000 1.292 245 P CA -0.716 62.226 63.100 -0.264 0.000 0.879 245 P CB 1.038 32.461 31.700 -0.462 0.000 1.214 246 K N 1.806 122.183 120.400 -0.038 0.000 2.379 246 K HA 0.145 4.465 4.320 0.000 0.000 0.284 246 K C -1.720 174.914 176.600 0.058 0.000 1.044 246 K CA -1.646 54.646 56.287 0.007 0.000 0.974 246 K CB -0.101 32.396 32.500 -0.006 0.000 0.962 246 K HN 0.247 nan 8.250 nan 0.000 0.474 247 P HA -0.255 nan 4.420 nan 0.000 0.217 247 P C 1.236 178.564 177.300 0.046 0.000 1.158 247 P CA 1.567 64.710 63.100 0.070 0.000 0.887 247 P CB 0.292 32.017 31.700 0.041 0.000 0.792 248 K N -0.231 120.191 120.400 0.037 0.000 1.969 248 K HA -0.204 4.117 4.320 0.000 0.000 0.216 248 K C 1.688 178.330 176.600 0.069 0.000 1.048 248 K CA 2.233 58.544 56.287 0.039 0.000 0.948 248 K CB -0.793 31.729 32.500 0.036 0.000 0.726 248 K HN -0.085 nan 8.250 nan 0.000 0.442 249 D N -0.092 120.350 120.400 0.070 0.000 2.244 249 D HA -0.230 4.411 4.640 0.000 0.000 0.197 249 D C 1.854 178.250 176.300 0.160 0.000 1.006 249 D CA 2.068 56.124 54.000 0.092 0.000 0.888 249 D CB -0.567 40.262 40.800 0.048 0.000 0.912 249 D HN 0.593 nan 8.370 nan 0.000 0.452 250 T N -1.876 112.775 114.554 0.161 0.000 2.896 250 T HA -0.015 4.335 4.350 0.000 0.000 0.263 250 T C 2.113 176.928 174.700 0.192 0.000 1.050 250 T CA 0.504 62.748 62.100 0.241 0.000 1.140 250 T CB -0.423 68.619 68.868 0.290 0.000 0.877 250 T HN 0.162 nan 8.240 nan 0.000 0.457 251 L N -0.006 121.262 121.223 0.076 0.000 2.179 251 L HA 0.280 4.620 4.340 0.000 0.000 0.208 251 L C 1.218 178.220 176.870 0.221 0.000 1.096 251 L CA 0.354 55.211 54.840 0.028 0.000 0.779 251 L CB -0.304 41.658 42.059 -0.162 0.000 0.922 251 L HN 0.265 nan 8.230 nan 0.000 0.443 252 M N 1.420 121.106 119.600 0.143 0.000 2.108 252 M HA 0.100 4.581 4.480 0.000 0.000 0.347 252 M C 1.081 177.394 176.300 0.020 0.000 1.326 252 M CA -0.257 55.107 55.300 0.108 0.000 1.126 252 M CB 1.005 33.663 32.600 0.097 0.000 1.606 252 M HN 0.084 nan 8.290 nan 0.000 0.462 253 I N 1.091 121.621 120.570 -0.066 0.000 2.953 253 I HA -0.155 4.015 4.170 0.000 0.000 0.271 253 I C 1.531 177.522 176.117 -0.210 0.000 1.286 253 I CA 1.406 62.535 61.300 -0.286 0.000 1.449 253 I CB -0.883 36.995 38.000 -0.204 0.000 1.086 253 I HN 0.657 nan 8.210 nan 0.000 0.483 254 S N -0.870 114.797 115.700 -0.055 0.000 2.540 254 S HA 0.334 4.804 4.470 0.000 0.000 0.218 254 S C 0.871 175.505 174.600 0.057 0.000 0.977 254 S CA -0.573 57.628 58.200 0.003 0.000 0.918 254 S CB -0.094 63.112 63.200 0.011 0.000 0.806 254 S HN 0.458 nan 8.310 nan 0.000 0.496 255 R N 2.257 122.813 120.500 0.094 0.000 2.532 255 R HA 0.424 4.764 4.340 0.000 0.000 0.295 255 R C -0.577 175.848 176.300 0.209 0.000 0.968 255 R CA -0.145 56.029 56.100 0.123 0.000 0.916 255 R CB 1.353 31.715 30.300 0.102 0.000 1.124 255 R HN 0.370 nan 8.270 nan 0.000 0.463 256 T N 0.910 115.530 114.554 0.110 0.000 2.997 256 T HA 0.270 4.620 4.350 0.000 0.000 0.311 256 T C -2.084 172.598 174.700 -0.030 0.000 1.079 256 T CA -1.750 60.376 62.100 0.043 0.000 0.982 256 T CB 0.557 69.428 68.868 0.004 0.000 1.032 256 T HN 0.315 nan 8.240 nan 0.000 0.581 257 P HA 0.235 nan 4.420 nan 0.000 0.282 257 P C -0.454 176.718 177.300 -0.214 0.000 1.274 257 P CA -0.217 62.808 63.100 -0.126 0.000 0.770 257 P CB 0.623 32.258 31.700 -0.107 0.000 0.867 258 E N 2.506 122.586 120.200 -0.199 0.000 2.176 258 E HA 0.455 4.806 4.350 0.000 0.000 0.267 258 E C -1.070 175.377 176.600 -0.256 0.000 0.893 258 E CA -1.206 55.055 56.400 -0.230 0.000 0.761 258 E CB 1.536 31.137 29.700 -0.165 0.000 1.133 258 E HN 0.041 nan 8.360 nan 0.000 0.409 259 V N 2.996 122.710 119.914 -0.334 0.000 2.509 259 V HA 0.349 4.469 4.120 0.000 0.000 0.284 259 V C 0.226 176.252 176.094 -0.114 0.000 1.047 259 V CA -0.190 61.947 62.300 -0.271 0.000 0.952 259 V CB 1.412 33.026 31.823 -0.349 0.000 0.988 259 V HN 0.920 nan 8.190 nan 0.000 0.469 260 T N 0.998 115.600 114.554 0.079 0.000 2.824 260 T HA 0.361 4.711 4.350 0.000 0.000 0.282 260 T C -0.621 174.280 174.700 0.334 0.000 0.993 260 T CA -0.617 61.606 62.100 0.205 0.000 0.967 260 T CB 1.224 70.193 68.868 0.168 0.000 0.960 260 T HN 0.642 nan 8.240 nan 0.000 0.441 261 c N 4.806 123.670 118.600 0.440 0.000 2.206 261 c HA 0.636 5.206 4.570 0.000 0.000 0.324 261 c C 0.171 174.433 174.090 0.287 0.000 1.120 261 c CA -0.329 56.190 56.329 0.316 0.000 1.546 261 c CB -1.854 40.820 42.510 0.273 0.000 2.023 261 c HN 0.825 nan 8.230 nan 0.000 0.448 262 V N 6.398 126.441 119.914 0.216 0.000 2.686 262 V HA 0.539 4.659 4.120 0.000 0.000 0.295 262 V C 0.058 176.279 176.094 0.213 0.000 1.057 262 V CA -0.226 62.219 62.300 0.242 0.000 1.012 262 V CB 1.563 33.557 31.823 0.285 0.000 1.006 262 V HN 0.587 nan 8.190 nan 0.000 0.477 263 V N 4.720 124.760 119.914 0.211 0.000 2.569 263 V HA 0.576 4.697 4.120 0.000 0.000 0.301 263 V C -0.187 175.977 176.094 0.115 0.000 1.044 263 V CA -0.498 61.877 62.300 0.126 0.000 0.874 263 V CB 1.801 33.688 31.823 0.105 0.000 1.002 263 V HN 0.811 nan 8.190 nan 0.000 0.424 264 V N 0.346 120.313 119.914 0.089 0.000 3.204 264 V HA 0.791 4.911 4.120 0.000 0.000 0.316 264 V C 0.153 176.280 176.094 0.054 0.000 1.160 264 V CA -0.716 61.626 62.300 0.070 0.000 1.044 264 V CB 1.724 33.596 31.823 0.081 0.000 1.136 264 V HN 0.774 nan 8.190 nan 0.000 0.455 265 D N -0.762 119.673 120.400 0.059 0.000 2.800 265 D HA -0.132 4.509 4.640 0.000 0.000 0.232 265 D C -0.116 176.214 176.300 0.050 0.000 1.137 265 D CA 0.955 54.984 54.000 0.049 0.000 0.718 265 D CB -1.367 39.446 40.800 0.022 0.000 1.084 265 D HN 0.621 nan 8.370 nan 0.000 0.432 266 V N 0.933 120.904 119.914 0.095 0.000 2.508 266 V HA 0.092 4.212 4.120 0.000 0.000 0.281 266 V C 0.923 177.046 176.094 0.049 0.000 1.041 266 V CA -0.277 62.072 62.300 0.082 0.000 1.016 266 V CB 1.543 33.455 31.823 0.147 0.000 0.984 266 V HN 0.219 nan 8.190 nan 0.000 0.478 267 S N 4.598 120.299 115.700 0.002 0.000 2.629 267 S HA -0.051 4.419 4.470 0.000 0.000 0.302 267 S C 1.118 175.681 174.600 -0.063 0.000 1.244 267 S CA -0.060 58.129 58.200 -0.019 0.000 1.098 267 S CB -0.079 63.105 63.200 -0.027 0.000 0.858 267 S HN 0.845 nan 8.310 nan 0.000 0.502 268 H N 3.079 122.023 119.070 -0.210 0.000 2.265 268 H HA -0.117 4.439 4.556 0.000 0.000 0.295 268 H C 0.870 176.048 175.328 -0.249 0.000 1.084 268 H CA 1.789 57.632 56.048 -0.343 0.000 1.261 268 H CB 0.043 29.684 29.762 -0.201 0.000 1.360 268 H HN 0.596 nan 8.280 nan 0.000 0.487 269 E N 0.421 120.610 120.200 -0.019 0.000 2.422 269 E HA 0.158 4.508 4.350 0.000 0.000 0.267 269 E C -0.607 175.962 176.600 -0.052 0.000 1.466 269 E CA 0.247 56.618 56.400 -0.049 0.000 1.767 269 E CB 0.096 29.789 29.700 -0.013 0.000 1.471 269 E HN 0.304 nan 8.360 nan 0.000 0.446 270 D N -0.236 120.120 120.400 -0.074 0.000 4.219 270 D HA -0.018 4.622 4.640 0.000 0.000 0.164 270 D C -2.868 173.401 176.300 -0.052 0.000 1.175 270 D CA -0.436 53.533 54.000 -0.052 0.000 1.344 270 D CB 0.355 41.132 40.800 -0.039 0.000 1.172 270 D HN 0.128 nan 8.370 nan 0.000 0.848 271 P HA 0.493 nan 4.420 nan 0.000 0.310 271 P C -0.301 177.016 177.300 0.029 0.000 1.309 271 P CA -0.084 63.004 63.100 -0.021 0.000 0.769 271 P CB 0.949 32.609 31.700 -0.068 0.000 1.327 272 E N -1.687 118.566 120.200 0.089 0.000 7.535 272 E HA -0.098 4.252 4.350 0.000 0.000 0.448 272 E C -1.701 174.939 176.600 0.066 0.000 0.360 272 E CA 0.465 56.932 56.400 0.111 0.000 0.661 272 E CB -1.165 28.595 29.700 0.101 0.000 0.961 272 E HN 0.174 nan 8.360 nan 0.000 0.270 273 V N 4.429 124.395 119.914 0.088 0.000 3.046 273 V HA 0.613 4.734 4.120 0.000 0.000 0.316 273 V C 0.463 176.573 176.094 0.026 0.000 1.104 273 V CA -0.553 61.724 62.300 -0.040 0.000 1.006 273 V CB 2.075 33.746 31.823 -0.252 0.000 1.058 273 V HN 0.608 nan 8.190 nan 0.000 0.440 274 K N 1.318 121.669 120.400 -0.081 0.000 2.206 274 K HA 0.600 4.920 4.320 0.000 0.000 0.264 274 K C -1.672 174.876 176.600 -0.087 0.000 0.967 274 K CA -0.348 55.969 56.287 0.049 0.000 0.844 274 K CB 1.031 33.546 32.500 0.026 0.000 1.099 274 K HN 0.436 nan 8.250 nan 0.000 0.441 275 F N 1.279 121.236 119.950 0.012 0.000 2.461 275 F HA 0.460 4.987 4.527 0.000 0.000 0.332 275 F C 0.372 176.157 175.800 -0.025 0.000 1.073 275 F CA -0.741 57.220 58.000 -0.065 0.000 1.017 275 F CB 1.250 40.216 39.000 -0.057 0.000 1.301 275 F HN 0.459 nan 8.300 nan 0.000 0.492 276 N N 0.622 119.368 118.700 0.076 0.000 2.655 276 N HA 0.067 4.807 4.740 0.000 0.000 0.277 276 N C -2.229 173.416 175.510 0.225 0.000 1.177 276 N CA -0.374 52.810 53.050 0.223 0.000 0.882 276 N CB 1.302 40.001 38.487 0.353 0.000 1.481 276 N HN 0.486 nan 8.380 nan 0.000 0.547 277 W N 1.987 123.468 121.300 0.300 0.000 2.335 277 W HA 0.384 5.044 4.660 0.000 0.000 0.307 277 W C -0.412 176.256 176.519 0.250 0.000 1.117 277 W CA -0.503 57.005 57.345 0.272 0.000 1.228 277 W CB 0.581 30.117 29.460 0.127 0.000 1.240 277 W HN 0.367 nan 8.180 nan 0.000 0.468 278 Y N 3.004 123.402 120.300 0.163 0.000 2.587 278 Y HA 0.321 4.871 4.550 0.000 0.000 0.328 278 Y C 0.253 176.139 175.900 -0.024 0.000 0.980 278 Y CA -1.743 56.393 58.100 0.060 0.000 1.272 278 Y CB 0.303 38.780 38.460 0.029 0.000 1.094 278 Y HN 0.018 nan 8.280 nan 0.000 0.503 279 V N 4.229 124.134 119.914 -0.015 0.000 2.393 279 V HA -0.067 4.053 4.120 0.000 0.000 0.257 279 V C 1.009 177.056 176.094 -0.078 0.000 1.040 279 V CA 0.960 63.122 62.300 -0.229 0.000 1.097 279 V CB -0.393 31.267 31.823 -0.270 0.000 1.101 279 V HN 0.931 nan 8.190 nan 0.000 0.479 280 D N 3.570 123.956 120.400 -0.022 0.000 2.729 280 D HA -0.250 4.390 4.640 0.000 0.000 0.190 280 D C 1.192 177.534 176.300 0.072 0.000 1.089 280 D CA 2.659 56.691 54.000 0.053 0.000 1.041 280 D CB -0.944 39.886 40.800 0.050 0.000 1.112 280 D HN 0.794 nan 8.370 nan 0.000 0.413 281 G N -1.942 106.905 108.800 0.079 0.000 4.314 281 G HA2 0.240 4.200 3.960 0.000 0.000 0.166 281 G HA3 0.240 4.200 3.960 0.000 0.000 0.166 281 G C -0.161 174.800 174.900 0.102 0.000 1.213 281 G CA 0.287 45.448 45.100 0.101 0.000 1.027 281 G HN 0.760 nan 8.290 nan 0.000 0.352 282 V N 2.143 122.065 119.914 0.013 0.000 2.834 282 V HA 0.528 4.648 4.120 0.000 0.000 0.301 282 V C 0.886 176.873 176.094 -0.177 0.000 1.066 282 V CA -0.050 62.207 62.300 -0.072 0.000 1.052 282 V CB 1.475 33.272 31.823 -0.043 0.000 1.021 282 V HN 0.616 nan 8.190 nan 0.000 0.480 283 E N 3.026 123.020 120.200 -0.344 0.000 2.901 283 E HA 0.258 4.608 4.350 0.000 0.000 0.284 283 E C -0.534 176.029 176.600 -0.063 0.000 1.473 283 E CA 0.798 56.980 56.400 -0.363 0.000 1.292 283 E CB 0.656 30.153 29.700 -0.337 0.000 1.013 283 E HN 0.900 nan 8.360 nan 0.000 0.654 284 V N -0.127 119.833 119.914 0.076 0.000 5.631 284 V HA 0.068 4.189 4.120 0.000 0.000 0.520 284 V C 0.444 176.548 176.094 0.017 0.000 1.569 284 V CA -0.316 61.974 62.300 -0.016 0.000 2.782 284 V CB -0.903 30.892 31.823 -0.046 0.000 0.187 284 V HN 0.800 nan 8.190 nan 0.000 0.505 285 H N 0.125 119.200 119.070 0.009 0.000 2.319 285 H HA -0.084 4.472 4.556 0.000 0.000 0.297 285 H C 0.853 176.195 175.328 0.023 0.000 1.097 285 H CA 1.522 57.594 56.048 0.040 0.000 1.285 285 H CB -0.568 29.209 29.762 0.025 0.000 1.368 285 H HN 0.692 nan 8.280 nan 0.000 0.495 286 N N 1.168 119.679 118.700 -0.316 0.000 2.293 286 N HA 0.071 4.811 4.740 0.000 0.000 0.253 286 N C 1.126 176.573 175.510 -0.104 0.000 1.248 286 N CA 0.699 53.635 53.050 -0.191 0.000 0.845 286 N CB 0.509 38.842 38.487 -0.257 0.000 1.073 286 N HN 0.512 nan 8.380 nan 0.000 0.464 287 A N 3.545 126.327 122.820 -0.062 0.000 2.821 287 A HA -0.397 3.924 4.320 0.000 0.000 0.370 287 A C 0.445 177.987 177.584 -0.070 0.000 1.684 287 A CA 2.021 54.024 52.037 -0.056 0.000 0.999 287 A CB -1.437 17.524 19.000 -0.065 0.000 1.490 287 A HN 0.835 nan 8.150 nan 0.000 0.672 288 K N 1.543 121.880 120.400 -0.104 0.000 1.875 288 K HA 0.081 4.401 4.320 0.000 0.000 0.226 288 K C -0.372 176.128 176.600 -0.167 0.000 1.248 288 K CA 1.075 57.261 56.287 -0.168 0.000 1.460 288 K CB -1.196 31.191 32.500 -0.189 0.000 0.820 288 K HN 0.632 nan 8.250 nan 0.000 0.393 289 T N 1.254 115.727 114.554 -0.134 0.000 2.893 289 T HA 0.334 4.684 4.350 0.000 0.000 0.337 289 T C -1.341 173.310 174.700 -0.081 0.000 1.587 289 T CA -1.057 60.999 62.100 -0.074 0.000 1.066 289 T CB 1.870 70.748 68.868 0.017 0.000 1.414 289 T HN 0.394 nan 8.240 nan 0.000 0.488 290 K N 2.604 122.954 120.400 -0.083 0.000 2.323 290 K HA 0.209 4.529 4.320 0.000 0.000 0.360 290 K C -2.941 173.613 176.600 -0.077 0.000 1.549 290 K CA -0.885 55.360 56.287 -0.070 0.000 1.091 290 K CB 1.212 33.666 32.500 -0.077 0.000 1.414 290 K HN 0.284 nan 8.250 nan 0.000 0.485 291 P HA 0.338 nan 4.420 nan 0.000 0.310 291 P C -1.001 176.306 177.300 0.011 0.000 1.399 291 P CA 0.024 63.107 63.100 -0.029 0.000 0.849 291 P CB 0.302 32.016 31.700 0.023 0.000 2.098 292 R N -1.107 119.417 120.500 0.040 0.000 2.502 292 R HA -0.045 4.296 4.340 0.000 0.000 0.310 292 R C -0.119 176.213 176.300 0.054 0.000 1.019 292 R CA 0.279 56.402 56.100 0.039 0.000 0.603 292 R CB -2.765 27.548 30.300 0.022 0.000 1.615 292 R HN 0.578 nan 8.270 nan 0.000 0.395 293 E N 1.541 121.785 120.200 0.073 0.000 2.570 293 E HA -0.033 4.317 4.350 0.000 0.000 0.274 293 E C -0.534 176.073 176.600 0.011 0.000 1.073 293 E CA 0.790 57.237 56.400 0.079 0.000 1.005 293 E CB 0.517 30.275 29.700 0.098 0.000 1.008 293 E HN 0.365 nan 8.360 nan 0.000 0.460 294 E N 2.378 122.568 120.200 -0.017 0.000 2.670 294 E HA -0.004 4.346 4.350 0.000 0.000 0.349 294 E C -1.176 175.365 176.600 -0.098 0.000 0.918 294 E CA -0.230 56.121 56.400 -0.082 0.000 0.774 294 E CB 1.096 30.807 29.700 0.018 0.000 1.409 294 E HN 0.617 nan 8.360 nan 0.000 0.397 295 Q N 1.835 121.405 119.800 -0.383 0.000 2.726 295 Q HA 0.082 4.422 4.340 0.000 0.000 0.242 295 Q C -0.895 175.075 176.000 -0.051 0.000 1.130 295 Q CA 1.041 56.664 55.803 -0.300 0.000 1.031 295 Q CB 0.465 29.000 28.738 -0.338 0.000 1.326 295 Q HN 0.542 nan 8.270 nan 0.000 0.572 296 Y N -1.670 118.650 120.300 0.033 0.000 2.942 296 Y HA 0.012 4.562 4.550 0.000 0.000 0.254 296 Y C 1.095 177.028 175.900 0.055 0.000 2.044 296 Y CA 0.038 58.165 58.100 0.045 0.000 1.022 296 Y CB -0.304 38.194 38.460 0.062 0.000 2.648 296 Y HN 0.860 nan 8.280 nan 0.000 0.369 297 N N 0.446 119.330 118.700 0.308 0.000 2.089 297 N HA -0.230 4.510 4.740 0.000 0.000 0.198 297 N C 0.795 176.369 175.510 0.107 0.000 1.017 297 N CA 2.577 55.725 53.050 0.164 0.000 0.880 297 N CB -0.320 38.250 38.487 0.138 0.000 1.042 297 N HN 0.305 nan 8.380 nan 0.000 0.446 298 S N -3.041 112.729 115.700 0.116 0.000 3.813 298 S HA 0.099 4.569 4.470 0.000 0.000 0.119 298 S C -0.765 173.845 174.600 0.016 0.000 0.833 298 S CA 0.052 58.275 58.200 0.039 0.000 1.053 298 S CB -1.000 62.194 63.200 -0.009 0.000 1.019 298 S HN 0.834 nan 8.310 nan 0.000 0.693 299 T N -0.120 114.541 114.554 0.180 0.000 2.821 299 T HA 0.704 5.054 4.350 0.000 0.000 0.306 299 T C -1.393 173.617 174.700 0.516 0.000 1.313 299 T CA -0.325 61.930 62.100 0.259 0.000 1.012 299 T CB 0.932 69.887 68.868 0.144 0.000 1.298 299 T HN 0.050 nan 8.240 nan 0.000 0.502 300 Y N 1.322 121.748 120.300 0.211 0.000 2.344 300 Y HA 0.740 5.290 4.550 0.000 0.000 0.330 300 Y C 1.107 177.122 175.900 0.191 0.000 1.330 300 Y CA -1.341 56.892 58.100 0.221 0.000 1.479 300 Y CB 0.554 39.122 38.460 0.180 0.000 1.428 300 Y HN 0.796 nan 8.280 nan 0.000 0.544 301 R N 0.419 121.125 120.500 0.343 0.000 2.585 301 R HA 0.581 4.921 4.340 0.000 0.000 0.288 301 R C -2.682 173.755 176.300 0.227 0.000 1.194 301 R CA -0.246 55.986 56.100 0.219 0.000 1.006 301 R CB 0.863 31.215 30.300 0.088 0.000 1.229 301 R HN 0.478 nan 8.270 nan 0.000 0.412 302 V N 4.661 124.716 119.914 0.235 0.000 2.547 302 V HA 0.623 4.743 4.120 0.000 0.000 0.299 302 V C -0.443 175.824 176.094 0.289 0.000 1.040 302 V CA -0.548 61.913 62.300 0.268 0.000 0.913 302 V CB 2.008 34.038 31.823 0.344 0.000 0.992 302 V HN 0.543 nan 8.190 nan 0.000 0.449 303 V N 2.605 122.627 119.914 0.180 0.000 2.841 303 V HA 0.561 4.682 4.120 0.000 0.000 0.310 303 V C -0.321 175.691 176.094 -0.135 0.000 1.090 303 V CA -0.557 61.806 62.300 0.104 0.000 0.930 303 V CB 2.140 34.033 31.823 0.116 0.000 1.014 303 V HN 0.802 nan 8.190 nan 0.000 0.425 304 S N 2.964 118.537 115.700 -0.212 0.000 2.566 304 S HA 0.668 5.138 4.470 0.000 0.000 0.324 304 S C -0.720 173.921 174.600 0.069 0.000 1.081 304 S CA -0.414 57.631 58.200 -0.259 0.000 1.105 304 S CB 1.005 63.867 63.200 -0.563 0.000 0.981 304 S HN 0.527 nan 8.310 nan 0.000 0.464 305 V N 6.147 126.006 119.914 -0.091 0.000 2.567 305 V HA 0.568 4.688 4.120 0.000 0.000 0.289 305 V C -0.049 175.816 176.094 -0.381 0.000 1.049 305 V CA -0.660 61.538 62.300 -0.171 0.000 0.969 305 V CB 1.346 33.096 31.823 -0.122 0.000 0.995 305 V HN 0.826 nan 8.190 nan 0.000 0.471 306 L N 3.991 124.899 121.223 -0.524 0.000 2.529 306 L HA 0.433 4.773 4.340 0.000 0.000 0.258 306 L C 0.167 176.803 176.870 -0.390 0.000 1.032 306 L CA -0.018 54.439 54.840 -0.638 0.000 0.899 306 L CB 1.487 42.782 42.059 -1.273 0.000 1.174 306 L HN 0.722 nan 8.230 nan 0.000 0.458 307 T N 3.187 117.581 114.554 -0.267 0.000 2.822 307 T HA 0.129 4.479 4.350 0.000 0.000 0.288 307 T C 0.797 175.390 174.700 -0.177 0.000 0.991 307 T CA -0.071 61.907 62.100 -0.204 0.000 1.176 307 T CB 0.321 69.101 68.868 -0.148 0.000 0.951 307 T HN 0.336 nan 8.240 nan 0.000 0.526 308 V N 3.268 123.056 119.914 -0.209 0.000 3.709 308 V HA 0.396 4.516 4.120 0.000 0.000 0.276 308 V C 0.298 176.309 176.094 -0.139 0.000 0.967 308 V CA -0.838 61.380 62.300 -0.137 0.000 0.944 308 V CB 0.662 32.267 31.823 -0.362 0.000 1.243 308 V HN 0.644 nan 8.190 nan 0.000 0.413 309 L N -0.280 120.921 121.223 -0.036 0.000 2.442 309 L HA 0.485 4.825 4.340 0.000 0.000 0.261 309 L C 0.648 177.534 176.870 0.026 0.000 1.000 309 L CA 0.017 54.828 54.840 -0.049 0.000 0.882 309 L CB 0.103 42.217 42.059 0.092 0.000 1.207 309 L HN 0.665 nan 8.230 nan 0.000 0.443 310 H N 1.337 120.487 119.070 0.134 0.000 2.291 310 H HA -0.368 4.188 4.556 0.000 0.000 0.275 310 H C 1.339 176.758 175.328 0.152 0.000 1.115 310 H CA 2.754 58.894 56.048 0.153 0.000 1.200 310 H CB -0.452 29.380 29.762 0.116 0.000 1.444 310 H HN 0.654 nan 8.280 nan 0.000 0.576 311 Q N 0.719 120.682 119.800 0.272 0.000 1.998 311 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 311 Q C 1.971 178.063 176.000 0.154 0.000 1.002 311 Q CA 1.832 57.737 55.803 0.169 0.000 0.858 311 Q CB -0.600 28.220 28.738 0.136 0.000 0.932 311 Q HN 0.469 nan 8.270 nan 0.000 0.416 312 D N -0.275 120.235 120.400 0.184 0.000 2.564 312 D HA -0.250 4.391 4.640 0.000 0.000 0.209 312 D C 1.276 177.747 176.300 0.286 0.000 1.075 312 D CA 1.458 55.598 54.000 0.234 0.000 0.922 312 D CB -0.891 40.089 40.800 0.300 0.000 1.186 312 D HN 0.437 nan 8.370 nan 0.000 0.487 313 W N 1.268 122.617 121.300 0.082 0.000 2.274 313 W HA -0.292 4.368 4.660 0.000 0.000 0.333 313 W C 2.111 178.637 176.519 0.010 0.000 1.290 313 W CA 1.122 58.450 57.345 -0.029 0.000 1.208 313 W CB -0.747 28.609 29.460 -0.175 0.000 1.155 313 W HN 0.022 nan 8.180 nan 0.000 0.462 314 L N 1.298 122.392 121.223 -0.214 0.000 2.563 314 L HA -0.271 4.069 4.340 0.000 0.000 0.230 314 L C 1.788 178.528 176.870 -0.216 0.000 1.162 314 L CA 0.985 55.611 54.840 -0.357 0.000 0.812 314 L CB -0.900 41.093 42.059 -0.109 0.000 0.935 314 L HN 0.250 nan 8.230 nan 0.000 0.451 315 N N -0.795 117.847 118.700 -0.098 0.000 2.348 315 N HA 0.072 4.813 4.740 0.000 0.000 0.183 315 N C 1.401 176.892 175.510 -0.033 0.000 1.094 315 N CA 1.065 54.093 53.050 -0.036 0.000 0.885 315 N CB 1.416 39.925 38.487 0.037 0.000 1.065 315 N HN 0.357 nan 8.380 nan 0.000 0.472 316 G N 0.533 109.318 108.800 -0.025 0.000 2.370 316 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 316 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 316 G C -0.194 174.816 174.900 0.183 0.000 1.002 316 G CA -0.539 44.578 45.100 0.027 0.000 0.730 316 G HN -0.048 nan 8.290 nan 0.000 0.497 317 K N 1.554 122.131 120.400 0.296 0.000 2.437 317 K HA 0.056 4.376 4.320 0.000 0.000 0.277 317 K C 0.367 177.326 176.600 0.599 0.000 1.073 317 K CA 0.195 56.733 56.287 0.418 0.000 1.105 317 K CB 0.681 33.520 32.500 0.565 0.000 0.881 317 K HN 0.620 nan 8.250 nan 0.000 0.475 318 E N 4.055 124.481 120.200 0.377 0.000 2.003 318 E HA 0.014 4.364 4.350 0.000 0.000 0.279 318 E C -0.923 175.895 176.600 0.364 0.000 1.132 318 E CA -0.379 56.244 56.400 0.371 0.000 0.888 318 E CB 0.231 30.058 29.700 0.212 0.000 1.056 318 E HN 0.194 nan 8.360 nan 0.000 0.399 319 Y N 3.786 124.215 120.300 0.215 0.000 2.404 319 Y HA 0.185 4.736 4.550 0.000 0.000 0.344 319 Y C 0.552 176.595 175.900 0.239 0.000 0.995 319 Y CA -0.428 57.815 58.100 0.240 0.000 1.201 319 Y CB 0.722 39.298 38.460 0.193 0.000 1.151 319 Y HN 0.354 nan 8.280 nan 0.000 0.517 320 K N 2.998 123.582 120.400 0.307 0.000 2.156 320 K HA 0.711 5.032 4.320 0.000 0.000 0.254 320 K C -1.324 175.276 176.600 -0.001 0.000 0.950 320 K CA -0.584 55.775 56.287 0.121 0.000 0.849 320 K CB 1.389 33.896 32.500 0.011 0.000 1.100 320 K HN 0.774 nan 8.250 nan 0.000 0.434 321 c N 3.443 121.864 118.600 -0.298 0.000 2.626 321 c HA 0.579 5.149 4.570 0.000 0.000 0.310 321 c C -1.522 172.299 174.090 -0.447 0.000 1.191 321 c CA -0.670 55.227 56.329 -0.719 0.000 1.517 321 c CB 0.816 42.752 42.510 -0.957 0.000 2.102 321 c HN 1.010 nan 8.230 nan 0.000 0.479 322 K N 5.294 125.448 120.400 -0.409 0.000 2.616 322 K HA 0.606 4.926 4.320 0.000 0.000 0.241 322 K C -1.420 174.964 176.600 -0.360 0.000 0.961 322 K CA -0.377 55.716 56.287 -0.324 0.000 0.942 322 K CB 1.245 33.581 32.500 -0.273 0.000 1.153 322 K HN 0.636 nan 8.250 nan 0.000 0.452 323 V N 2.863 122.526 119.914 -0.419 0.000 2.498 323 V HA 0.311 4.431 4.120 0.000 0.000 0.279 323 V C -0.334 175.538 176.094 -0.372 0.000 1.048 323 V CA -0.527 61.438 62.300 -0.559 0.000 0.967 323 V CB 1.405 32.902 31.823 -0.543 0.000 0.988 323 V HN 0.796 nan 8.190 nan 0.000 0.473 324 S N 4.738 120.226 115.700 -0.354 0.000 2.774 324 S HA 0.410 4.880 4.470 0.000 0.000 0.297 324 S C -0.456 174.036 174.600 -0.179 0.000 1.143 324 S CA -0.746 57.324 58.200 -0.217 0.000 1.090 324 S CB 0.627 63.732 63.200 -0.157 0.000 1.019 324 S HN 0.830 nan 8.310 nan 0.000 0.482 325 N N 1.696 120.308 118.700 -0.147 0.000 2.362 325 N HA 0.222 4.963 4.740 0.000 0.000 0.298 325 N C 0.379 175.843 175.510 -0.078 0.000 1.048 325 N CA -0.710 52.277 53.050 -0.104 0.000 0.858 325 N CB 0.653 39.082 38.487 -0.096 0.000 1.218 325 N HN 0.240 nan 8.380 nan 0.000 0.488 326 K N 1.828 122.192 120.400 -0.059 0.000 2.664 326 K HA -0.033 4.287 4.320 0.000 0.000 0.193 326 K C 0.380 176.952 176.600 -0.046 0.000 1.028 326 K CA 0.186 56.444 56.287 -0.048 0.000 1.005 326 K CB -0.081 32.397 32.500 -0.036 0.000 0.815 326 K HN 0.517 nan 8.250 nan 0.000 0.496 327 A N 0.295 123.084 122.820 -0.052 0.000 2.503 327 A HA 0.273 4.593 4.320 0.000 0.000 0.263 327 A C 0.000 177.552 177.584 -0.054 0.000 1.258 327 A CA -0.219 51.790 52.037 -0.047 0.000 0.936 327 A CB 0.287 19.262 19.000 -0.043 0.000 1.070 327 A HN 0.086 nan 8.150 nan 0.000 0.522 328 L N -1.455 119.730 121.223 -0.064 0.000 2.323 328 L HA 0.528 4.868 4.340 0.000 0.000 0.265 328 L C -1.756 175.077 176.870 -0.063 0.000 1.012 328 L CA -1.401 53.397 54.840 -0.070 0.000 0.820 328 L CB 1.459 43.463 42.059 -0.091 0.000 1.334 328 L HN -0.092 nan 8.230 nan 0.000 0.427 329 P HA 0.194 nan 4.420 nan 0.000 0.222 329 P C -0.631 176.634 177.300 -0.058 0.000 1.153 329 P CA 0.604 63.673 63.100 -0.053 0.000 0.798 329 P CB 0.479 32.149 31.700 -0.050 0.000 0.796 330 A N -1.640 121.137 122.820 -0.071 0.000 2.467 330 A HA 0.598 4.918 4.320 0.000 0.000 0.301 330 A C -2.960 174.563 177.584 -0.101 0.000 1.126 330 A CA -1.078 50.913 52.037 -0.078 0.000 0.632 330 A CB 0.189 19.146 19.000 -0.073 0.000 1.331 330 A HN -0.236 nan 8.150 nan 0.000 0.482 331 P HA 0.590 nan 4.420 nan 0.000 0.279 331 P C -0.953 176.250 177.300 -0.161 0.000 1.252 331 P CA -0.090 62.921 63.100 -0.148 0.000 0.811 331 P CB 0.672 32.283 31.700 -0.149 0.000 1.035 332 I N -0.517 119.936 120.570 -0.195 0.000 2.404 332 I HA 0.453 4.623 4.170 0.000 0.000 0.293 332 I C 0.100 176.082 176.117 -0.225 0.000 0.992 332 I CA -0.775 60.405 61.300 -0.200 0.000 1.149 332 I CB 1.703 39.575 38.000 -0.213 0.000 1.315 332 I HN 0.205 nan 8.210 nan 0.000 0.446 333 E N 5.855 125.931 120.200 -0.205 0.000 2.141 333 E HA 0.340 4.690 4.350 0.000 0.000 0.259 333 E C -1.056 175.435 176.600 -0.182 0.000 0.883 333 E CA -0.863 55.407 56.400 -0.217 0.000 0.744 333 E CB 1.548 31.117 29.700 -0.218 0.000 1.150 333 E HN 0.357 nan 8.360 nan 0.000 0.420 334 K N 2.032 122.320 120.400 -0.187 0.000 2.206 334 K HA 0.366 4.686 4.320 0.000 0.000 0.264 334 K C -0.327 176.222 176.600 -0.086 0.000 0.967 334 K CA -0.580 55.625 56.287 -0.137 0.000 0.844 334 K CB 1.695 34.101 32.500 -0.157 0.000 1.099 334 K HN 0.498 nan 8.250 nan 0.000 0.441 335 T N 0.071 114.608 114.554 -0.029 0.000 2.906 335 T HA 0.550 4.900 4.350 0.000 0.000 0.302 335 T C -0.368 174.386 174.700 0.089 0.000 1.002 335 T CA -0.782 61.341 62.100 0.039 0.000 0.988 335 T CB 0.515 69.400 68.868 0.028 0.000 0.972 335 T HN 0.368 nan 8.240 nan 0.000 0.447 336 I N 3.055 123.713 120.570 0.146 0.000 2.530 336 I HA 0.799 4.969 4.170 0.000 0.000 0.297 336 I C -0.646 175.643 176.117 0.285 0.000 1.011 336 I CA -0.103 61.300 61.300 0.172 0.000 1.107 336 I CB 2.142 40.215 38.000 0.121 0.000 1.285 336 I HN 1.007 nan 8.210 nan 0.000 0.436 337 S N 5.020 120.932 115.700 0.352 0.000 2.570 337 S HA 0.456 4.926 4.470 0.000 0.000 0.270 337 S C -0.897 173.956 174.600 0.422 0.000 1.149 337 S CA -1.141 57.388 58.200 0.549 0.000 0.837 337 S CB 1.189 64.605 63.200 0.359 0.000 1.124 337 S HN 0.662 nan 8.310 nan 0.000 0.465 338 K N 1.129 121.554 120.400 0.041 0.000 2.511 338 K HA 0.293 4.614 4.320 0.000 0.000 0.280 338 K C 0.586 177.124 176.600 -0.103 0.000 1.008 338 K CA 0.071 56.089 56.287 -0.448 0.000 1.050 338 K CB 0.116 32.011 32.500 -1.008 0.000 0.889 338 K HN 0.835 nan 8.250 nan 0.000 0.484 339 A N 4.772 127.564 122.820 -0.048 0.000 2.555 339 A HA -0.006 4.314 4.320 0.000 0.000 0.233 339 A C -0.442 177.200 177.584 0.096 0.000 1.060 339 A CA 0.470 52.528 52.037 0.034 0.000 0.759 339 A CB 0.152 19.144 19.000 -0.013 0.000 0.995 339 A HN 0.747 nan 8.150 nan 0.000 0.506 340 K N 0.777 121.259 120.400 0.137 0.000 2.185 340 K HA 0.615 4.935 4.320 0.000 0.000 0.269 340 K C 0.060 176.754 176.600 0.157 0.000 0.987 340 K CA 0.306 56.664 56.287 0.118 0.000 0.865 340 K CB 1.735 34.274 32.500 0.066 0.000 1.090 340 K HN 1.185 nan 8.250 nan 0.000 0.450 341 G N 1.637 110.456 108.800 0.031 0.000 2.368 341 G HA2 0.032 3.992 3.960 0.000 0.000 0.301 341 G HA3 0.032 3.992 3.960 0.000 0.000 0.301 341 G C -1.708 172.942 174.900 -0.416 0.000 1.640 341 G CA -1.295 43.647 45.100 -0.264 0.000 0.941 341 G HN 0.464 nan 8.290 nan 0.000 0.695 342 Q N 0.616 120.188 119.800 -0.381 0.000 2.841 342 Q HA 0.227 4.568 4.340 0.000 0.000 0.330 342 Q C -2.311 173.527 176.000 -0.271 0.000 1.136 342 Q CA -0.344 55.301 55.803 -0.263 0.000 1.129 342 Q CB -0.945 27.665 28.738 -0.212 0.000 0.992 342 Q HN 0.346 nan 8.270 nan 0.000 0.411 343 P HA -0.003 nan 4.420 nan 0.000 0.265 343 P C -0.590 176.768 177.300 0.096 0.000 1.187 343 P CA 0.166 63.304 63.100 0.065 0.000 0.766 343 P CB 0.653 32.387 31.700 0.057 0.000 0.820 344 R N 1.741 122.384 120.500 0.239 0.000 2.561 344 R HA 0.272 4.612 4.340 0.000 0.000 0.297 344 R C -0.196 176.291 176.300 0.310 0.000 0.969 344 R CA -0.831 55.404 56.100 0.226 0.000 0.879 344 R CB 1.830 32.255 30.300 0.208 0.000 1.178 344 R HN 0.477 nan 8.270 nan 0.000 0.445 345 E N 5.505 125.837 120.200 0.220 0.000 2.257 345 E HA 0.136 4.486 4.350 0.000 0.000 0.278 345 E C -1.794 174.893 176.600 0.144 0.000 1.049 345 E CA -1.785 54.740 56.400 0.210 0.000 0.876 345 E CB 0.811 30.596 29.700 0.141 0.000 1.035 345 E HN 0.231 nan 8.360 nan 0.000 0.419 346 P HA -0.081 nan 4.420 nan 0.000 0.293 346 P C -1.035 176.174 177.300 -0.151 0.000 1.285 346 P CA 0.246 63.279 63.100 -0.112 0.000 0.775 346 P CB 0.387 31.880 31.700 -0.346 0.000 1.351 347 Q N -1.395 118.204 119.800 -0.335 0.000 2.476 347 Q HA 0.369 4.709 4.340 0.000 0.000 0.236 347 Q C -1.516 173.994 176.000 -0.817 0.000 0.844 347 Q CA -0.569 54.953 55.803 -0.469 0.000 0.972 347 Q CB 1.722 30.230 28.738 -0.384 0.000 1.498 347 Q HN 0.066 nan 8.270 nan 0.000 0.454 348 V N 2.445 121.949 119.914 -0.685 0.000 2.427 348 V HA 0.553 4.673 4.120 0.000 0.000 0.286 348 V C -1.014 174.730 176.094 -0.583 0.000 1.034 348 V CA -0.570 61.362 62.300 -0.614 0.000 0.893 348 V CB 0.338 31.954 31.823 -0.344 0.000 0.982 348 V HN 0.559 nan 8.190 nan 0.000 0.452 349 Y N 1.553 121.805 120.300 -0.081 0.000 2.425 349 Y HA 0.628 5.178 4.550 0.000 0.000 0.344 349 Y C 0.543 176.451 175.900 0.014 0.000 0.969 349 Y CA -1.259 56.827 58.100 -0.025 0.000 1.052 349 Y CB 2.006 40.449 38.460 -0.029 0.000 1.215 349 Y HN 0.693 nan 8.280 nan 0.000 0.451 350 T N 1.982 116.663 114.554 0.212 0.000 2.795 350 T HA 0.783 5.133 4.350 0.000 0.000 0.282 350 T C -0.689 174.116 174.700 0.176 0.000 0.980 350 T CA -0.756 61.467 62.100 0.205 0.000 1.012 350 T CB 0.609 69.617 68.868 0.233 0.000 0.936 350 T HN 0.505 nan 8.240 nan 0.000 0.457 351 L N 4.758 126.070 121.223 0.148 0.000 2.333 351 L HA 0.524 4.864 4.340 0.000 0.000 0.280 351 L C -2.267 174.595 176.870 -0.014 0.000 1.004 351 L CA -2.617 52.274 54.840 0.085 0.000 0.820 351 L CB 2.271 44.386 42.059 0.095 0.000 1.247 351 L HN 0.457 nan 8.230 nan 0.000 0.416 352 P HA 0.218 nan 4.420 nan 0.000 0.279 352 P C -2.523 174.662 177.300 -0.191 0.000 1.239 352 P CA -1.351 61.654 63.100 -0.159 0.000 0.789 352 P CB 0.269 32.038 31.700 0.114 0.000 0.933 353 P HA -0.057 nan 4.420 nan 0.000 0.270 353 P C 0.187 177.429 177.300 -0.096 0.000 1.216 353 P CA 0.181 63.133 63.100 -0.248 0.000 0.788 353 P CB 0.320 31.807 31.700 -0.354 0.000 0.883 354 S N 0.023 115.683 115.700 -0.067 0.000 2.565 354 S HA 0.102 4.572 4.470 0.000 0.000 0.274 354 S C 1.536 176.137 174.600 0.001 0.000 1.309 354 S CA -0.617 57.569 58.200 -0.022 0.000 1.043 354 S CB 0.175 63.358 63.200 -0.028 0.000 0.939 354 S HN 0.502 nan 8.310 nan 0.000 0.504 355 R N 2.881 123.396 120.500 0.025 0.000 2.133 355 R HA -0.177 4.164 4.340 0.000 0.000 0.245 355 R C 1.564 177.877 176.300 0.022 0.000 1.137 355 R CA 2.479 58.602 56.100 0.038 0.000 0.947 355 R CB -0.518 29.804 30.300 0.036 0.000 0.865 355 R HN 0.854 nan 8.270 nan 0.000 0.437 356 E N -0.322 119.883 120.200 0.008 0.000 2.393 356 E HA -0.239 4.111 4.350 0.000 0.000 0.201 356 E C 1.593 178.191 176.600 -0.004 0.000 1.025 356 E CA 1.135 57.536 56.400 0.002 0.000 0.856 356 E CB -0.035 29.662 29.700 -0.005 0.000 0.771 356 E HN 0.552 nan 8.360 nan 0.000 0.526 357 E N -0.028 120.167 120.200 -0.008 0.000 2.400 357 E HA -0.057 4.293 4.350 0.000 0.000 0.195 357 E C 1.762 178.361 176.600 -0.002 0.000 1.012 357 E CA -0.066 56.324 56.400 -0.018 0.000 0.875 357 E CB 0.233 29.906 29.700 -0.045 0.000 0.859 357 E HN 0.086 nan 8.360 nan 0.000 0.498 358 M N 0.757 120.369 119.600 0.020 0.000 2.331 358 M HA -0.140 4.340 4.480 0.000 0.000 0.260 358 M C 1.845 178.163 176.300 0.030 0.000 1.072 358 M CA 1.359 56.686 55.300 0.044 0.000 1.065 358 M CB -1.054 31.582 32.600 0.061 0.000 1.392 358 M HN 0.082 nan 8.290 nan 0.000 0.427 359 T N 0.177 114.741 114.554 0.016 0.000 2.977 359 T HA -0.083 4.267 4.350 0.000 0.000 0.271 359 T C 0.970 175.675 174.700 0.008 0.000 1.105 359 T CA 0.799 62.906 62.100 0.011 0.000 1.116 359 T CB -0.039 68.832 68.868 0.005 0.000 0.878 359 T HN 0.425 nan 8.240 nan 0.000 0.509 360 K N 2.365 122.768 120.400 0.005 0.000 2.102 360 K HA 0.191 4.512 4.320 0.000 0.000 0.244 360 K C 0.830 177.434 176.600 0.007 0.000 1.021 360 K CA -0.442 55.845 56.287 -0.001 0.000 0.913 360 K CB 0.297 32.789 32.500 -0.014 0.000 1.062 360 K HN 0.148 nan 8.250 nan 0.000 0.485 361 N N 1.326 120.028 118.700 0.003 0.000 2.276 361 N HA -0.034 4.707 4.740 0.000 0.000 0.212 361 N C -0.835 174.678 175.510 0.005 0.000 1.127 361 N CA 0.023 53.078 53.050 0.009 0.000 0.834 361 N CB 0.533 39.024 38.487 0.006 0.000 1.014 361 N HN 0.459 nan 8.380 nan 0.000 0.491 362 Q N 0.667 120.463 119.800 -0.007 0.000 2.476 362 Q HA 0.154 4.494 4.340 0.000 0.000 0.236 362 Q C -0.793 175.172 176.000 -0.058 0.000 0.844 362 Q CA -0.598 55.188 55.803 -0.028 0.000 0.972 362 Q CB 2.422 31.137 28.738 -0.039 0.000 1.498 362 Q HN 0.147 nan 8.270 nan 0.000 0.454 363 V N -0.441 119.426 119.914 -0.079 0.000 3.441 363 V HA 0.695 4.815 4.120 0.000 0.000 0.300 363 V C -0.108 175.842 176.094 -0.239 0.000 1.062 363 V CA -0.156 62.053 62.300 -0.151 0.000 1.064 363 V CB 1.893 33.590 31.823 -0.209 0.000 1.197 363 V HN 0.621 nan 8.190 nan 0.000 0.451 364 S N 1.842 117.368 115.700 -0.289 0.000 2.733 364 S HA 0.560 5.030 4.470 0.000 0.000 0.307 364 S C -0.551 173.812 174.600 -0.395 0.000 1.127 364 S CA -0.428 57.593 58.200 -0.298 0.000 1.097 364 S CB 0.512 63.604 63.200 -0.180 0.000 1.003 364 S HN 0.668 nan 8.310 nan 0.000 0.477 365 L N 3.569 124.460 121.223 -0.553 0.000 2.456 365 L HA 0.260 4.601 4.340 0.000 0.000 0.277 365 L C 0.395 177.084 176.870 -0.302 0.000 1.124 365 L CA 0.272 54.735 54.840 -0.628 0.000 0.880 365 L CB 0.324 41.785 42.059 -0.997 0.000 1.192 365 L HN 0.448 nan 8.230 nan 0.000 0.463 366 T N 2.742 117.239 114.554 -0.095 0.000 2.770 366 T HA 0.407 4.757 4.350 0.000 0.000 0.283 366 T C -0.404 174.464 174.700 0.280 0.000 0.988 366 T CA -0.501 61.684 62.100 0.143 0.000 0.957 366 T CB 0.739 69.656 68.868 0.081 0.000 0.930 366 T HN 0.727 nan 8.240 nan 0.000 0.443 367 c N 4.754 123.593 118.600 0.398 0.000 2.408 367 c HA 0.878 5.448 4.570 0.000 0.000 0.321 367 c C -0.103 174.047 174.090 0.101 0.000 1.245 367 c CA -1.295 55.173 56.329 0.232 0.000 1.523 367 c CB -0.537 42.044 42.510 0.117 0.000 2.178 367 c HN 0.833 nan 8.230 nan 0.000 0.488 368 L N 4.332 125.558 121.223 0.006 0.000 2.469 368 L HA 0.864 5.204 4.340 0.000 0.000 0.253 368 L C -0.197 176.457 176.870 -0.360 0.000 1.143 368 L CA -0.123 54.528 54.840 -0.315 0.000 0.804 368 L CB 1.501 43.386 42.059 -0.291 0.000 1.214 368 L HN 0.733 nan 8.230 nan 0.000 0.476 369 V N 2.148 121.784 119.914 -0.463 0.000 2.925 369 V HA 0.284 4.404 4.120 0.000 0.000 0.252 369 V C -0.400 175.406 176.094 -0.479 0.000 0.913 369 V CA -0.801 61.179 62.300 -0.533 0.000 0.933 369 V CB 0.494 31.964 31.823 -0.587 0.000 1.039 369 V HN 0.916 nan 8.190 nan 0.000 0.507 370 K N 1.149 121.334 120.400 -0.360 0.000 2.502 370 K HA 0.833 5.153 4.320 0.000 0.000 0.252 370 K C 0.876 177.481 176.600 0.007 0.000 1.043 370 K CA -0.159 56.078 56.287 -0.083 0.000 0.999 370 K CB 1.101 33.581 32.500 -0.034 0.000 1.343 370 K HN 1.154 nan 8.250 nan 0.000 0.513 371 G N 1.075 109.997 108.800 0.204 0.000 2.396 371 G HA2 -0.252 3.709 3.960 0.000 0.000 0.288 371 G HA3 -0.252 3.709 3.960 0.000 0.000 0.288 371 G C -0.414 174.679 174.900 0.321 0.000 0.926 371 G CA 1.077 46.317 45.100 0.234 0.000 1.211 371 G HN 0.620 nan 8.290 nan 0.000 0.496 372 F N -1.673 118.325 119.950 0.080 0.000 2.650 372 F HA 0.877 5.404 4.527 0.000 0.000 0.320 372 F C -0.639 175.300 175.800 0.231 0.000 1.091 372 F CA -2.239 55.787 58.000 0.043 0.000 0.962 372 F CB 1.851 40.704 39.000 -0.245 0.000 1.363 372 F HN 0.200 nan 8.300 nan 0.000 0.482 373 Y N 1.796 122.067 120.300 -0.049 0.000 2.465 373 Y HA 0.363 4.914 4.550 0.000 0.000 0.323 373 Y C -2.946 173.029 175.900 0.126 0.000 1.191 373 Y CA -1.866 56.219 58.100 -0.025 0.000 1.082 373 Y CB 2.428 40.907 38.460 0.031 0.000 1.334 373 Y HN 0.489 nan 8.280 nan 0.000 0.449 374 P HA 0.064 nan 4.420 nan 0.000 0.286 374 P C 0.274 177.226 177.300 -0.580 0.000 1.293 374 P CA 0.265 63.075 63.100 -0.483 0.000 0.770 374 P CB 0.973 32.467 31.700 -0.343 0.000 1.206 375 S N -2.358 112.849 115.700 -0.822 0.000 2.507 375 S HA -0.086 4.384 4.470 0.000 0.000 0.235 375 S C 0.204 174.420 174.600 -0.640 0.000 0.988 375 S CA 0.391 57.811 58.200 -1.301 0.000 0.944 375 S CB -1.184 61.131 63.200 -1.475 0.000 0.762 375 S HN 0.386 nan 8.310 nan 0.000 0.526 376 D N 1.304 121.507 120.400 -0.329 0.000 2.382 376 D HA 0.672 5.312 4.640 0.000 0.000 0.245 376 D C -0.184 176.158 176.300 0.070 0.000 1.120 376 D CA 0.103 54.040 54.000 -0.106 0.000 0.890 376 D CB 0.819 41.594 40.800 -0.042 0.000 1.201 376 D HN 0.410 nan 8.370 nan 0.000 0.433 377 I N -0.560 120.060 120.570 0.084 0.000 2.450 377 I HA 0.494 4.665 4.170 0.000 0.000 0.311 377 I C -2.011 174.135 176.117 0.049 0.000 2.135 377 I CA -0.521 60.876 61.300 0.163 0.000 0.919 377 I CB 0.824 39.020 38.000 0.328 0.000 1.590 377 I HN 0.517 nan 8.210 nan 0.000 0.660 378 A N 3.935 126.759 122.820 0.008 0.000 2.479 378 A HA 0.949 5.269 4.320 0.000 0.000 0.296 378 A C -1.789 175.740 177.584 -0.092 0.000 1.121 378 A CA -0.534 51.484 52.037 -0.032 0.000 0.743 378 A CB 2.089 21.073 19.000 -0.027 0.000 1.323 378 A HN 0.644 nan 8.150 nan 0.000 0.415 379 V N 0.542 120.407 119.914 -0.081 0.000 2.932 379 V HA 0.593 4.713 4.120 0.000 0.000 0.307 379 V C -0.548 175.486 176.094 -0.100 0.000 1.147 379 V CA -0.531 61.672 62.300 -0.162 0.000 0.951 379 V CB 1.941 33.653 31.823 -0.185 0.000 1.031 379 V HN 1.078 nan 8.190 nan 0.000 0.426 380 E N 1.401 121.425 120.200 -0.293 0.000 2.442 380 E HA 0.536 4.886 4.350 0.000 0.000 0.271 380 E C -1.975 174.280 176.600 -0.575 0.000 1.002 380 E CA -0.774 55.430 56.400 -0.327 0.000 0.864 380 E CB 2.753 32.384 29.700 -0.114 0.000 1.573 380 E HN 0.594 nan 8.360 nan 0.000 0.456 381 W N 1.137 122.232 121.300 -0.341 0.000 2.587 381 W HA 0.320 4.980 4.660 0.001 0.000 0.324 381 W C -0.624 175.860 176.519 -0.058 0.000 1.008 381 W CA -0.396 56.819 57.345 -0.215 0.000 1.265 381 W CB 1.557 30.808 29.460 -0.349 0.000 1.328 381 W HN 0.196 nan 8.180 nan 0.000 0.432 382 E N 1.859 122.242 120.200 0.305 0.000 2.175 382 E HA 0.308 4.658 4.350 0.000 0.000 0.278 382 E C 0.054 176.820 176.600 0.277 0.000 0.969 382 E CA -0.209 56.326 56.400 0.226 0.000 0.796 382 E CB 2.167 31.968 29.700 0.168 0.000 1.104 382 E HN 0.309 nan 8.360 nan 0.000 0.395 383 S N 2.404 118.217 115.700 0.188 0.000 2.431 383 S HA 0.009 4.479 4.470 0.000 0.000 0.210 383 S C 0.866 175.429 174.600 -0.062 0.000 1.013 383 S CA 0.448 58.670 58.200 0.036 0.000 0.920 383 S CB 0.105 63.303 63.200 -0.004 0.000 0.882 383 S HN 0.568 nan 8.310 nan 0.000 0.567 384 N N -0.599 118.084 118.700 -0.028 0.000 2.400 384 N HA 0.278 5.018 4.740 0.000 0.000 0.117 384 N C 1.298 176.809 175.510 0.002 0.000 1.809 384 N CA 0.465 53.496 53.050 -0.031 0.000 1.267 384 N CB -0.647 37.805 38.487 -0.059 0.000 1.107 384 N HN 0.152 nan 8.380 nan 0.000 0.353 385 G N -1.050 107.748 108.800 -0.003 0.000 2.471 385 G HA2 0.049 4.009 3.960 0.000 0.000 0.219 385 G HA3 0.049 4.009 3.960 0.000 0.000 0.219 385 G C -0.100 174.813 174.900 0.021 0.000 1.125 385 G CA 0.776 45.880 45.100 0.007 0.000 0.775 385 G HN 0.458 nan 8.290 nan 0.000 0.548 386 Q N -0.424 119.395 119.800 0.030 0.000 2.315 386 Q HA 0.360 4.700 4.340 0.000 0.000 0.273 386 Q C -2.653 173.386 176.000 0.065 0.000 1.053 386 Q CA -1.764 54.065 55.803 0.043 0.000 0.817 386 Q CB 2.782 31.541 28.738 0.035 0.000 1.326 386 Q HN -0.033 nan 8.270 nan 0.000 0.423 387 P HA -0.027 nan 4.420 nan 0.000 0.270 387 P C -0.619 176.736 177.300 0.091 0.000 1.221 387 P CA -0.019 63.134 63.100 0.088 0.000 0.788 387 P CB 0.663 32.410 31.700 0.078 0.000 0.904 388 E N 0.698 120.949 120.200 0.085 0.000 2.259 388 E HA 0.303 4.653 4.350 0.000 0.000 0.257 388 E C 0.396 177.060 176.600 0.106 0.000 0.998 388 E CA -0.505 55.939 56.400 0.072 0.000 0.866 388 E CB 1.122 30.837 29.700 0.025 0.000 1.220 388 E HN 0.348 nan 8.360 nan 0.000 0.415 389 N N 0.040 118.831 118.700 0.152 0.000 2.663 389 N HA -0.036 4.705 4.740 0.000 0.000 0.250 389 N C 0.073 175.794 175.510 0.352 0.000 1.043 389 N CA -0.060 53.145 53.050 0.258 0.000 0.929 389 N CB -0.017 38.561 38.487 0.151 0.000 1.665 389 N HN 0.372 nan 8.380 nan 0.000 0.484 390 N N 1.213 120.025 118.700 0.187 0.000 2.374 390 N HA -0.078 4.662 4.740 0.000 0.000 0.298 390 N C -1.331 174.313 175.510 0.223 0.000 1.273 390 N CA 0.446 53.579 53.050 0.138 0.000 1.093 390 N CB -0.459 38.053 38.487 0.041 0.000 1.486 390 N HN 0.263 nan 8.380 nan 0.000 0.488 391 Y N 0.408 120.727 120.300 0.032 0.000 2.620 391 Y HA 0.501 5.052 4.550 0.000 0.000 0.331 391 Y C -2.033 173.924 175.900 0.095 0.000 1.173 391 Y CA -1.348 56.799 58.100 0.078 0.000 1.076 391 Y CB 0.751 39.350 38.460 0.233 0.000 1.336 391 Y HN -0.146 nan 8.280 nan 0.000 0.459 392 K N 1.653 122.032 120.400 -0.034 0.000 2.477 392 K HA 0.793 5.113 4.320 0.000 0.000 0.255 392 K C -1.475 175.095 176.600 -0.051 0.000 0.952 392 K CA -0.796 55.387 56.287 -0.173 0.000 0.826 392 K CB 2.348 34.802 32.500 -0.077 0.000 1.331 392 K HN 0.911 nan 8.250 nan 0.000 0.437 393 T N 0.419 114.916 114.554 -0.095 0.000 2.916 393 T HA 0.345 4.695 4.350 0.000 0.000 0.298 393 T C -0.313 174.388 174.700 0.001 0.000 1.031 393 T CA -0.802 61.298 62.100 0.001 0.000 0.993 393 T CB 1.610 70.470 68.868 -0.012 0.000 1.045 393 T HN 0.647 nan 8.240 nan 0.000 0.454 394 T N 1.403 115.991 114.554 0.057 0.000 2.909 394 T HA 0.562 4.912 4.350 0.000 0.000 0.289 394 T C -2.429 172.283 174.700 0.020 0.000 1.005 394 T CA -1.669 60.460 62.100 0.049 0.000 1.084 394 T CB 0.596 69.532 68.868 0.114 0.000 0.975 394 T HN 0.316 nan 8.240 nan 0.000 0.509 395 P HA 0.344 nan 4.420 nan 0.000 0.274 395 P C -2.649 174.598 177.300 -0.088 0.000 1.246 395 P CA -1.559 61.503 63.100 -0.064 0.000 0.795 395 P CB -0.730 30.923 31.700 -0.077 0.000 1.006 396 P HA 0.034 nan 4.420 nan 0.000 0.270 396 P C -0.785 176.413 177.300 -0.169 0.000 1.221 396 P CA 0.351 63.300 63.100 -0.252 0.000 0.788 396 P CB 0.204 31.429 31.700 -0.791 0.000 0.904 397 V N 1.528 121.370 119.914 -0.120 0.000 2.668 397 V HA 0.180 4.301 4.120 0.000 0.000 0.304 397 V C -0.290 175.781 176.094 -0.039 0.000 1.071 397 V CA -1.011 61.183 62.300 -0.177 0.000 0.894 397 V CB 1.677 33.139 31.823 -0.603 0.000 1.008 397 V HN 0.369 nan 8.190 nan 0.000 0.425 398 L N 3.491 124.714 121.223 0.000 0.000 2.584 398 L HA 0.272 4.613 4.340 0.000 0.000 0.272 398 L C 0.079 176.847 176.870 -0.171 0.000 1.195 398 L CA 0.908 55.551 54.840 -0.328 0.000 0.920 398 L CB 0.057 41.961 42.059 -0.259 0.000 1.173 398 L HN 0.823 nan 8.230 nan 0.000 0.489 399 D N 1.611 121.935 120.400 -0.127 0.000 2.283 399 D HA 0.181 4.822 4.640 0.000 0.000 0.248 399 D C 1.205 177.534 176.300 0.049 0.000 1.072 399 D CA 0.614 54.680 54.000 0.110 0.000 0.929 399 D CB 1.563 42.528 40.800 0.275 0.000 1.182 399 D HN 0.678 nan 8.370 nan 0.000 0.433 400 S N 1.842 117.600 115.700 0.098 0.000 2.481 400 S HA -0.249 4.221 4.470 0.000 0.000 0.253 400 S C 0.796 175.415 174.600 0.031 0.000 0.998 400 S CA 1.375 59.609 58.200 0.057 0.000 0.972 400 S CB -0.274 62.968 63.200 0.070 0.000 0.751 400 S HN 0.664 nan 8.310 nan 0.000 0.515 401 D N -0.773 119.646 120.400 0.032 0.000 2.670 401 D HA 0.285 4.925 4.640 0.000 0.000 0.255 401 D C 1.133 177.426 176.300 -0.011 0.000 1.286 401 D CA 0.125 54.134 54.000 0.016 0.000 0.830 401 D CB -0.213 40.609 40.800 0.037 0.000 1.065 401 D HN 0.458 nan 8.370 nan 0.000 0.486 402 G N 1.140 109.910 108.800 -0.050 0.000 2.205 402 G HA2 -0.379 3.581 3.960 0.000 0.000 0.269 402 G HA3 -0.379 3.581 3.960 0.000 0.000 0.269 402 G C 0.602 175.446 174.900 -0.094 0.000 0.977 402 G CA 1.036 46.084 45.100 -0.087 0.000 0.652 402 G HN 0.744 nan 8.290 nan 0.000 0.539 403 S N -1.078 114.586 115.700 -0.059 0.000 2.623 403 S HA 0.882 5.352 4.470 0.000 0.000 0.278 403 S C -0.124 174.391 174.600 -0.142 0.000 1.148 403 S CA -0.604 57.610 58.200 0.023 0.000 1.028 403 S CB 1.592 64.878 63.200 0.142 0.000 1.145 403 S HN 0.481 nan 8.310 nan 0.000 0.523 404 F N -0.298 119.738 119.950 0.144 0.000 2.664 404 F HA 0.857 5.384 4.527 0.000 0.000 0.329 404 F C -0.526 175.600 175.800 0.543 0.000 1.090 404 F CA -1.177 56.873 58.000 0.082 0.000 0.978 404 F CB 2.111 40.833 39.000 -0.463 0.000 1.378 404 F HN 0.820 nan 8.300 nan 0.000 0.495 405 F N 0.628 120.999 119.950 0.703 0.000 2.978 405 F HA 0.788 5.315 4.527 0.000 0.000 0.324 405 F C -2.246 173.661 175.800 0.178 0.000 1.157 405 F CA -1.717 56.490 58.000 0.345 0.000 0.879 405 F CB 1.066 40.133 39.000 0.112 0.000 1.364 405 F HN 0.648 nan 8.300 nan 0.000 0.465 406 L N -1.420 120.134 121.223 0.552 0.000 3.172 406 L HA 0.693 5.033 4.340 0.000 0.000 0.278 406 L C -2.485 174.366 176.870 -0.032 0.000 0.979 406 L CA -1.016 54.013 54.840 0.315 0.000 1.017 406 L CB 1.593 43.726 42.059 0.123 0.000 1.540 406 L HN 0.884 nan 8.230 nan 0.000 0.392 407 Y N -0.413 119.991 120.300 0.173 0.000 2.570 407 Y HA 0.792 5.342 4.550 0.000 0.000 0.345 407 Y C -0.122 175.829 175.900 0.085 0.000 1.014 407 Y CA -0.634 57.529 58.100 0.106 0.000 1.063 407 Y CB 2.430 40.958 38.460 0.113 0.000 1.272 407 Y HN 0.676 nan 8.280 nan 0.000 0.477 408 S N 2.384 118.256 115.700 0.288 0.000 2.736 408 S HA 0.334 4.804 4.470 0.000 0.000 0.285 408 S C -1.522 173.331 174.600 0.421 0.000 1.163 408 S CA -0.912 57.459 58.200 0.285 0.000 1.025 408 S CB 0.498 63.806 63.200 0.179 0.000 1.030 408 S HN 0.589 nan 8.310 nan 0.000 0.486 409 K N 4.628 125.230 120.400 0.336 0.000 2.159 409 K HA 0.536 4.856 4.320 0.000 0.000 0.266 409 K C -1.384 175.353 176.600 0.229 0.000 0.975 409 K CA -0.694 55.730 56.287 0.228 0.000 0.865 409 K CB 1.180 33.732 32.500 0.086 0.000 1.087 409 K HN 0.497 nan 8.250 nan 0.000 0.446 410 L N 2.994 124.195 121.223 -0.038 0.000 2.322 410 L HA 0.389 4.729 4.340 0.000 0.000 0.281 410 L C -0.982 175.681 176.870 -0.345 0.000 1.014 410 L CA 0.134 54.765 54.840 -0.348 0.000 0.815 410 L CB 1.924 43.226 42.059 -1.262 0.000 1.247 410 L HN 0.658 nan 8.230 nan 0.000 0.421 411 T N 5.555 119.976 114.554 -0.222 0.000 2.753 411 T HA 0.607 4.957 4.350 0.000 0.000 0.297 411 T C -0.244 174.335 174.700 -0.201 0.000 0.981 411 T CA -0.283 61.710 62.100 -0.179 0.000 0.956 411 T CB 0.556 69.376 68.868 -0.079 0.000 0.936 411 T HN 0.567 nan 8.240 nan 0.000 0.463 412 V N 0.865 120.640 119.914 -0.232 0.000 3.158 412 V HA 0.757 4.877 4.120 0.000 0.000 0.315 412 V C -0.579 175.477 176.094 -0.063 0.000 1.148 412 V CA -1.357 60.846 62.300 -0.162 0.000 1.042 412 V CB 1.820 33.488 31.823 -0.259 0.000 1.101 412 V HN 0.516 nan 8.190 nan 0.000 0.448 413 D N 0.375 120.781 120.400 0.010 0.000 2.283 413 D HA 0.323 4.963 4.640 0.000 0.000 0.248 413 D C 0.921 177.264 176.300 0.071 0.000 1.072 413 D CA -0.253 53.765 54.000 0.031 0.000 0.929 413 D CB 1.493 42.317 40.800 0.040 0.000 1.182 413 D HN 0.790 nan 8.370 nan 0.000 0.433 414 K N 0.816 121.253 120.400 0.061 0.000 2.030 414 K HA -0.288 4.032 4.320 0.000 0.000 0.222 414 K C 1.758 178.438 176.600 0.133 0.000 1.056 414 K CA 2.346 58.689 56.287 0.093 0.000 0.957 414 K CB -0.178 32.358 32.500 0.061 0.000 0.727 414 K HN 0.544 nan 8.250 nan 0.000 0.452 415 S N 0.651 116.405 115.700 0.090 0.000 2.398 415 S HA -0.240 4.231 4.470 0.000 0.000 0.220 415 S C 1.846 176.512 174.600 0.109 0.000 1.038 415 S CA 1.434 59.680 58.200 0.076 0.000 1.080 415 S CB -0.901 62.328 63.200 0.049 0.000 1.039 415 S HN 0.388 nan 8.310 nan 0.000 0.419 416 R N 0.135 120.712 120.500 0.129 0.000 2.270 416 R HA -0.243 4.097 4.340 0.000 0.000 0.260 416 R C 2.177 178.653 176.300 0.293 0.000 1.127 416 R CA 2.312 58.526 56.100 0.189 0.000 0.969 416 R CB -0.766 29.678 30.300 0.239 0.000 0.918 416 R HN 0.803 nan 8.270 nan 0.000 0.455 417 W N 1.400 122.773 121.300 0.123 0.000 2.413 417 W HA -0.197 4.463 4.660 0.000 0.000 0.315 417 W C 2.123 178.692 176.519 0.084 0.000 1.186 417 W CA 1.126 58.556 57.345 0.142 0.000 1.326 417 W CB -0.399 29.087 29.460 0.043 0.000 1.153 417 W HN 0.194 nan 8.180 nan 0.000 0.489 418 Q N 0.582 120.344 119.800 -0.062 0.000 2.133 418 Q HA -0.307 4.033 4.340 0.000 0.000 0.208 418 Q C 2.055 177.920 176.000 -0.224 0.000 0.991 418 Q CA 2.218 57.892 55.803 -0.215 0.000 0.867 418 Q CB -0.521 28.204 28.738 -0.021 0.000 0.911 418 Q HN 0.435 nan 8.270 nan 0.000 0.417 419 Q N -0.956 118.774 119.800 -0.117 0.000 2.576 419 Q HA -0.022 4.319 4.340 0.000 0.000 0.219 419 Q C 0.794 176.698 176.000 -0.160 0.000 0.976 419 Q CA 0.389 56.128 55.803 -0.106 0.000 0.977 419 Q CB -0.134 28.575 28.738 -0.049 0.000 0.988 419 Q HN 0.669 nan 8.270 nan 0.000 0.555 420 G N 1.091 109.721 108.800 -0.282 0.000 2.175 420 G HA2 -0.350 3.610 3.960 0.000 0.000 0.265 420 G HA3 -0.350 3.610 3.960 0.000 0.000 0.265 420 G C 0.112 174.858 174.900 -0.256 0.000 0.979 420 G CA 0.464 45.366 45.100 -0.331 0.000 0.663 420 G HN 0.467 nan 8.290 nan 0.000 0.533 421 N N -1.233 117.355 118.700 -0.187 0.000 2.237 421 N HA 0.337 5.077 4.740 0.000 0.000 0.222 421 N C 0.212 175.569 175.510 -0.255 0.000 1.311 421 N CA 0.790 53.703 53.050 -0.227 0.000 0.880 421 N CB 0.510 38.834 38.487 -0.273 0.000 1.106 421 N HN 0.152 nan 8.380 nan 0.000 0.435 422 V N 1.504 121.178 119.914 -0.401 0.000 2.628 422 V HA 0.576 4.696 4.120 0.000 0.000 0.306 422 V C -1.047 174.750 176.094 -0.494 0.000 1.045 422 V CA -0.355 61.803 62.300 -0.236 0.000 0.905 422 V CB 0.909 32.675 31.823 -0.095 0.000 0.997 422 V HN 0.466 nan 8.190 nan 0.000 0.436 423 F N 1.150 121.202 119.950 0.170 0.000 2.613 423 F HA 0.670 5.198 4.527 0.000 0.000 0.314 423 F C 0.164 176.121 175.800 0.261 0.000 1.075 423 F CA -0.649 57.457 58.000 0.177 0.000 0.945 423 F CB 2.465 41.517 39.000 0.087 0.000 1.310 423 F HN 0.263 nan 8.300 nan 0.000 0.467 424 S N 0.615 116.637 115.700 0.537 0.000 2.647 424 S HA 0.262 4.733 4.470 0.000 0.000 0.300 424 S C -1.147 173.642 174.600 0.315 0.000 1.129 424 S CA -0.619 57.811 58.200 0.384 0.000 1.029 424 S CB 1.452 64.788 63.200 0.226 0.000 1.007 424 S HN 0.804 nan 8.310 nan 0.000 0.484 425 c N 4.437 123.056 118.600 0.031 0.000 2.540 425 c HA 0.399 4.969 4.570 0.000 0.000 0.377 425 c C 0.629 174.499 174.090 -0.367 0.000 1.274 425 c CA -0.257 55.696 56.329 -0.626 0.000 1.718 425 c CB -1.656 40.541 42.510 -0.521 0.000 2.391 425 c HN 0.802 nan 8.230 nan 0.000 0.565 426 S N 5.298 120.755 115.700 -0.406 0.000 2.464 426 S HA 0.311 4.781 4.470 0.000 0.000 0.313 426 S C -0.213 174.123 174.600 -0.439 0.000 1.078 426 S CA -0.405 57.601 58.200 -0.323 0.000 1.096 426 S CB 0.587 63.676 63.200 -0.183 0.000 1.032 426 S HN 0.661 nan 8.310 nan 0.000 0.498 427 V N 5.574 125.212 119.914 -0.461 0.000 2.350 427 V HA 0.368 4.488 4.120 0.000 0.000 0.276 427 V C -0.100 175.752 176.094 -0.403 0.000 1.028 427 V CA -0.239 61.826 62.300 -0.391 0.000 0.860 427 V CB 0.925 32.552 31.823 -0.327 0.000 0.990 427 V HN 0.814 nan 8.190 nan 0.000 0.453 428 M N 5.462 124.893 119.600 -0.282 0.000 2.114 428 M HA 0.533 5.014 4.480 0.000 0.000 0.332 428 M C -0.693 175.615 176.300 0.013 0.000 1.014 428 M CA -0.157 55.044 55.300 -0.165 0.000 0.956 428 M CB 1.175 33.686 32.600 -0.148 0.000 1.551 428 M HN 0.829 nan 8.290 nan 0.000 0.427 429 H N -0.038 118.989 119.070 -0.071 0.000 2.966 429 H HA 0.249 4.805 4.556 0.000 0.000 0.330 429 H C 0.122 175.386 175.328 -0.108 0.000 1.292 429 H CA -0.498 55.530 56.048 -0.034 0.000 1.127 429 H CB 1.502 31.313 29.762 0.082 0.000 1.863 429 H HN 0.702 nan 8.280 nan 0.000 0.543 430 E N 1.285 120.951 120.200 -0.891 0.000 2.072 430 E HA -0.013 4.337 4.350 0.000 0.000 0.190 430 E C 0.558 177.082 176.600 -0.126 0.000 0.982 430 E CA 0.884 56.890 56.400 -0.656 0.000 0.803 430 E CB -0.147 29.192 29.700 -0.602 0.000 0.755 430 E HN 0.537 nan 8.360 nan 0.000 0.453 431 A N 1.806 124.598 122.820 -0.047 0.000 2.728 431 A HA 0.245 4.565 4.320 0.000 0.000 0.258 431 A C -0.006 177.708 177.584 0.215 0.000 1.454 431 A CA -0.033 52.106 52.037 0.171 0.000 1.146 431 A CB -0.553 18.605 19.000 0.263 0.000 0.985 431 A HN 0.187 nan 8.150 nan 0.000 0.603 432 L N -0.450 120.915 121.223 0.237 0.000 2.322 432 L HA 0.275 4.615 4.340 0.000 0.000 0.281 432 L C 1.695 178.703 176.870 0.230 0.000 1.014 432 L CA -0.933 54.047 54.840 0.232 0.000 0.815 432 L CB 0.993 43.193 42.059 0.235 0.000 1.247 432 L HN 0.561 nan 8.230 nan 0.000 0.421 433 H N 3.001 122.130 119.070 0.098 0.000 2.450 433 H HA -0.252 4.304 4.556 0.000 0.000 0.291 433 H C 0.473 175.816 175.328 0.026 0.000 1.128 433 H CA 2.344 58.426 56.048 0.056 0.000 1.203 433 H CB 0.340 30.131 29.762 0.049 0.000 1.356 433 H HN 0.689 nan 8.280 nan 0.000 0.503 434 N N -1.551 117.306 118.700 0.263 0.000 2.453 434 N HA 0.061 4.801 4.740 0.000 0.000 0.267 434 N C -1.042 174.583 175.510 0.191 0.000 1.482 434 N CA 0.049 53.185 53.050 0.144 0.000 0.841 434 N CB 0.011 38.605 38.487 0.179 0.000 1.408 434 N HN 0.360 nan 8.380 nan 0.000 0.490 435 H N -0.918 118.232 119.070 0.133 0.000 2.862 435 H HA -0.270 4.287 4.556 0.000 0.000 0.290 435 H C -1.309 174.126 175.328 0.179 0.000 1.211 435 H CA 1.046 57.160 56.048 0.110 0.000 1.140 435 H CB -0.966 28.840 29.762 0.073 0.000 1.341 435 H HN 0.326 nan 8.280 nan 0.000 0.392 436 Y N -0.559 119.834 120.300 0.154 0.000 2.521 436 Y HA 0.427 4.978 4.550 0.000 0.000 0.328 436 Y C -0.549 175.382 175.900 0.051 0.000 1.151 436 Y CA -0.025 58.124 58.100 0.081 0.000 1.054 436 Y CB 2.015 40.511 38.460 0.060 0.000 1.338 436 Y HN 0.134 nan 8.280 nan 0.000 0.453 437 T N 2.854 117.580 114.554 0.288 0.000 2.654 437 T HA 0.741 5.091 4.350 0.000 0.000 0.289 437 T C -1.832 172.983 174.700 0.191 0.000 1.062 437 T CA -0.331 61.892 62.100 0.205 0.000 1.041 437 T CB 2.037 70.928 68.868 0.039 0.000 1.417 437 T HN 0.748 nan 8.240 nan 0.000 0.510 438 Q N -0.026 119.830 119.800 0.093 0.000 2.829 438 Q HA 0.611 4.951 4.340 0.000 0.000 0.296 438 Q C -2.402 173.625 176.000 0.044 0.000 0.893 438 Q CA -0.746 55.104 55.803 0.078 0.000 0.772 438 Q CB 1.531 30.376 28.738 0.178 0.000 1.489 438 Q HN 0.511 nan 8.270 nan 0.000 0.420 439 K N 0.084 120.518 120.400 0.056 0.000 2.570 439 K HA 0.556 4.876 4.320 0.000 0.000 0.256 439 K C -1.884 174.805 176.600 0.149 0.000 0.939 439 K CA -0.225 56.113 56.287 0.085 0.000 0.833 439 K CB 2.146 34.685 32.500 0.064 0.000 1.318 439 K HN 0.530 nan 8.250 nan 0.000 0.433 440 S N 3.113 118.911 115.700 0.163 0.000 2.617 440 S HA 0.617 5.087 4.470 0.000 0.000 0.283 440 S C -0.854 173.900 174.600 0.258 0.000 1.189 440 S CA -0.785 57.544 58.200 0.215 0.000 1.036 440 S CB 0.733 64.025 63.200 0.153 0.000 1.014 440 S HN 0.519 nan 8.310 nan 0.000 0.522 441 L N 2.701 124.136 121.223 0.354 0.000 2.376 441 L HA 0.584 4.924 4.340 0.000 0.000 0.275 441 L C -0.649 176.560 176.870 0.565 0.000 0.987 441 L CA -0.040 55.044 54.840 0.406 0.000 0.828 441 L CB 1.391 43.667 42.059 0.362 0.000 1.249 441 L HN 0.898 nan 8.230 nan 0.000 0.409 442 S N 3.114 119.094 115.700 0.467 0.000 2.685 442 S HA 0.707 5.177 4.470 0.000 0.000 0.282 442 S C -0.725 173.940 174.600 0.107 0.000 1.159 442 S CA -1.025 57.317 58.200 0.237 0.000 0.833 442 S CB 1.668 64.901 63.200 0.055 0.000 1.151 442 S HN 0.280 nan 8.310 nan 0.000 0.485 443 L N 0.000 121.025 121.223 -0.330 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 443 L CB 0.000 41.776 42.059 -0.472 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502