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 3hy7_1_B DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARKY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQI 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.605 174.600 0.009 0.000 1.055 264 S CA 0.000 58.211 58.200 0.018 0.000 1.107 264 S CB 0.000 63.218 63.200 0.030 0.000 0.593 265 R N 1.358 121.866 120.500 0.012 0.000 2.514 265 R HA 0.759 5.100 4.340 0.001 0.000 0.301 265 R C 0.109 176.417 176.300 0.014 0.000 0.962 265 R CA -0.758 55.341 56.100 -0.003 0.000 0.882 265 R CB 1.735 32.032 30.300 -0.005 0.000 1.143 265 R HN 0.745 nan 8.270 nan 0.000 0.452 266 A N 3.390 126.192 122.820 -0.029 0.000 2.483 266 A HA 0.261 4.582 4.320 0.001 0.000 0.238 266 A C -0.157 177.464 177.584 0.063 0.000 1.070 266 A CA -0.000 52.035 52.037 -0.004 0.000 0.770 266 A CB 0.389 19.244 19.000 -0.242 0.000 1.008 266 A HN 0.566 nan 8.150 nan 0.000 0.497 267 R N 0.964 121.548 120.500 0.139 0.000 2.686 267 R HA 0.527 4.868 4.340 0.001 0.000 0.283 267 R C -1.078 175.278 176.300 0.094 0.000 0.978 267 R CA -0.536 55.620 56.100 0.093 0.000 0.897 267 R CB 1.814 32.159 30.300 0.075 0.000 1.192 267 R HN 0.888 nan 8.270 nan 0.000 0.457 268 Q N 1.336 121.173 119.800 0.062 0.000 2.304 268 Q HA 0.373 4.714 4.340 0.001 0.000 0.270 268 Q C -1.359 174.660 176.000 0.032 0.000 1.035 268 Q CA -0.680 55.150 55.803 0.046 0.000 0.781 268 Q CB 2.375 31.149 28.738 0.060 0.000 1.261 268 Q HN 0.403 nan 8.270 nan 0.000 0.444 269 V N 4.224 124.136 119.914 -0.004 0.000 2.368 269 V HA 0.189 4.310 4.120 0.001 0.000 0.266 269 V C -0.340 175.775 176.094 0.036 0.000 1.045 269 V CA -0.322 61.979 62.300 0.001 0.000 0.899 269 V CB 0.921 32.701 31.823 -0.072 0.000 1.006 269 V HN 0.774 nan 8.190 nan 0.000 0.470 270 E N 5.546 125.794 120.200 0.081 0.000 2.180 270 E HA 0.416 4.767 4.350 0.001 0.000 0.283 270 E C -0.822 175.853 176.600 0.125 0.000 1.061 270 E CA -0.196 56.269 56.400 0.107 0.000 0.861 270 E CB 1.024 30.811 29.700 0.145 0.000 1.056 270 E HN 0.553 nan 8.360 nan 0.000 0.407 271 L N 3.842 125.121 121.223 0.092 0.000 2.309 271 L HA 0.377 4.718 4.340 0.001 0.000 0.282 271 L C -0.475 176.413 176.870 0.029 0.000 1.036 271 L CA -1.077 53.805 54.840 0.070 0.000 0.806 271 L CB 0.908 42.995 42.059 0.048 0.000 1.220 271 L HN 0.378 nan 8.230 nan 0.000 0.429 272 L N 4.449 125.614 121.223 -0.096 0.000 2.289 272 L HA 0.506 4.847 4.340 0.001 0.000 0.285 272 L C -0.884 175.962 176.870 -0.041 0.000 1.049 272 L CA 0.094 54.790 54.840 -0.241 0.000 0.804 272 L CB 0.984 42.506 42.059 -0.895 0.000 1.195 272 L HN 0.398 nan 8.230 nan 0.000 0.428 273 L N 6.195 127.435 121.223 0.028 0.000 2.296 273 L HA 0.641 4.982 4.340 0.001 0.000 0.286 273 L C -0.874 176.073 176.870 0.128 0.000 1.023 273 L CA -0.872 54.054 54.840 0.142 0.000 0.812 273 L CB 1.728 43.862 42.059 0.125 0.000 1.223 273 L HN 0.346 nan 8.230 nan 0.000 0.421 274 V N 2.113 122.129 119.914 0.170 0.000 2.540 274 V HA 0.775 4.896 4.120 0.001 0.000 0.302 274 V C -0.020 176.110 176.094 0.059 0.000 1.035 274 V CA -0.532 61.815 62.300 0.077 0.000 0.873 274 V CB 1.752 33.611 31.823 0.060 0.000 0.992 274 V HN 0.863 nan 8.190 nan 0.000 0.428 275 A N 3.196 126.025 122.820 0.014 0.000 2.355 275 A HA 0.826 5.147 4.320 0.001 0.000 0.317 275 A C -0.532 177.026 177.584 -0.043 0.000 1.094 275 A CA -0.637 51.413 52.037 0.020 0.000 0.764 275 A CB 1.194 20.206 19.000 0.020 0.000 1.230 275 A HN 0.898 nan 8.150 nan 0.000 0.448 276 D N 1.424 121.794 120.400 -0.050 0.000 2.478 276 D HA 0.484 5.125 4.640 0.001 0.000 0.269 276 D C 1.230 177.514 176.300 -0.026 0.000 1.232 276 D CA 0.088 54.043 54.000 -0.075 0.000 1.059 276 D CB 0.666 41.403 40.800 -0.104 0.000 1.104 276 D HN 0.430 nan 8.370 nan 0.000 0.566 277 A N 0.083 122.884 122.820 -0.031 0.000 1.940 277 A HA -0.195 4.126 4.320 0.001 0.000 0.219 277 A C 2.176 179.759 177.584 -0.001 0.000 1.176 277 A CA 2.910 54.940 52.037 -0.012 0.000 0.631 277 A CB -1.316 17.674 19.000 -0.016 0.000 0.814 277 A HN 0.692 nan 8.150 nan 0.000 0.446 278 S N -0.768 114.930 115.700 -0.003 0.000 2.383 278 S HA -0.199 4.271 4.470 0.001 0.000 0.229 278 S C 1.944 176.563 174.600 0.031 0.000 1.030 278 S CA 1.815 60.017 58.200 0.003 0.000 1.002 278 S CB -0.475 62.725 63.200 0.001 0.000 0.829 278 S HN 0.390 nan 8.310 nan 0.000 0.467 279 M N 1.901 121.544 119.600 0.072 0.000 2.099 279 M HA 0.165 4.646 4.480 0.001 0.000 0.262 279 M C 2.764 179.167 176.300 0.172 0.000 1.067 279 M CA 1.552 56.954 55.300 0.171 0.000 1.124 279 M CB -1.952 30.741 32.600 0.156 0.000 1.353 279 M HN 0.550 nan 8.290 nan 0.000 0.410 280 A N 0.339 123.211 122.820 0.087 0.000 1.933 280 A HA -0.171 4.150 4.320 0.001 0.000 0.218 280 A C 2.324 179.927 177.584 0.031 0.000 1.175 280 A CA 1.539 53.615 52.037 0.065 0.000 0.628 280 A CB -0.633 18.387 19.000 0.034 0.000 0.814 280 A HN 0.463 nan 8.150 nan 0.000 0.444 281 R N -0.670 119.831 120.500 0.003 0.000 2.120 281 R HA -0.114 4.227 4.340 0.001 0.000 0.234 281 R C 2.335 178.586 176.300 -0.082 0.000 1.123 281 R CA 1.626 57.707 56.100 -0.033 0.000 0.975 281 R CB -0.195 30.083 30.300 -0.036 0.000 0.866 281 R HN 0.632 nan 8.270 nan 0.000 0.446 282 K N -0.273 120.047 120.400 -0.133 0.000 2.067 282 K HA -0.087 4.233 4.320 0.001 0.000 0.203 282 K C 1.234 177.586 176.600 -0.414 0.000 1.048 282 K CA 1.166 57.250 56.287 -0.339 0.000 0.954 282 K CB 0.146 32.313 32.500 -0.555 0.000 0.737 282 K HN 0.131 nan 8.250 nan 0.000 0.444 283 Y N -0.019 120.225 120.300 -0.093 0.000 2.509 283 Y HA 0.197 4.748 4.550 0.001 0.000 0.270 283 Y C 1.502 177.369 175.900 -0.054 0.000 1.103 283 Y CA 0.284 58.324 58.100 -0.101 0.000 1.278 283 Y CB 0.421 38.807 38.460 -0.124 0.000 1.087 283 Y HN 0.372 nan 8.280 nan 0.000 0.542 284 G N 1.650 110.504 108.800 0.090 0.000 2.611 284 G HA2 -0.478 3.483 3.960 0.001 0.000 0.301 284 G HA3 -0.478 3.483 3.960 0.001 0.000 0.301 284 G C 0.960 175.900 174.900 0.068 0.000 1.233 284 G CA 1.049 46.181 45.100 0.053 0.000 0.993 284 G HN 0.447 nan 8.290 nan 0.000 0.553 285 R N 1.302 121.832 120.500 0.049 0.000 2.276 285 R HA 0.351 4.692 4.340 0.001 0.000 0.203 285 R C 2.363 178.699 176.300 0.060 0.000 1.017 285 R CA 1.928 58.056 56.100 0.045 0.000 1.010 285 R CB -0.868 29.449 30.300 0.028 0.000 0.900 285 R HN 1.040 nan 8.270 nan 0.000 0.469 286 G N 0.632 109.484 108.800 0.085 0.000 2.848 286 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 286 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 286 G C 1.042 176.014 174.900 0.120 0.000 1.152 286 G CA 0.008 45.177 45.100 0.116 0.000 0.789 286 G HN 0.265 nan 8.290 nan 0.000 0.531 287 L N 0.564 121.842 121.223 0.091 0.000 2.027 287 L HA -0.044 4.297 4.340 0.001 0.000 0.206 287 L C 2.750 179.596 176.870 -0.039 0.000 1.074 287 L CA 2.396 57.241 54.840 0.008 0.000 0.745 287 L CB -0.692 41.392 42.059 0.042 0.000 0.898 287 L HN 0.404 nan 8.230 nan 0.000 0.433 288 Q N -1.437 118.363 119.800 0.001 0.000 2.030 288 Q HA -0.329 4.011 4.340 0.001 0.000 0.204 288 Q C 2.338 178.320 176.000 -0.029 0.000 0.986 288 Q CA 2.099 57.889 55.803 -0.022 0.000 0.843 288 Q CB -0.356 28.390 28.738 0.014 0.000 0.904 288 Q HN 0.732 nan 8.270 nan 0.000 0.420 289 H N -0.756 118.289 119.070 -0.043 0.000 2.352 289 H HA -0.213 4.344 4.556 0.001 0.000 0.299 289 H C 1.761 177.051 175.328 -0.063 0.000 1.097 289 H CA 2.137 58.161 56.048 -0.040 0.000 1.311 289 H CB -0.476 29.283 29.762 -0.005 0.000 1.377 289 H HN 0.468 nan 8.280 nan 0.000 0.504 290 Y N 0.620 120.771 120.300 -0.249 0.000 2.128 290 Y HA -0.218 4.332 4.550 0.001 0.000 0.284 290 Y C 2.191 177.815 175.900 -0.461 0.000 1.154 290 Y CA 1.944 59.810 58.100 -0.390 0.000 1.149 290 Y CB -0.516 37.608 38.460 -0.559 0.000 0.976 290 Y HN 0.245 nan 8.280 nan 0.000 0.505 291 L N -0.653 120.235 121.223 -0.558 0.000 2.046 291 L HA -0.239 4.102 4.340 0.001 0.000 0.208 291 L C 2.469 179.046 176.870 -0.488 0.000 1.077 291 L CA 1.274 55.698 54.840 -0.694 0.000 0.747 291 L CB -0.694 41.029 42.059 -0.561 0.000 0.896 291 L HN 0.281 nan 8.230 nan 0.000 0.432 292 L N -0.843 120.169 121.223 -0.352 0.000 2.141 292 L HA -0.171 4.170 4.340 0.001 0.000 0.209 292 L C 2.598 179.287 176.870 -0.302 0.000 1.094 292 L CA 1.206 55.892 54.840 -0.256 0.000 0.763 292 L CB -0.766 41.188 42.059 -0.175 0.000 0.908 292 L HN 0.259 nan 8.230 nan 0.000 0.437 293 T N 0.277 114.569 114.554 -0.438 0.000 2.777 293 T HA -0.132 4.219 4.350 0.001 0.000 0.266 293 T C 1.978 176.474 174.700 -0.340 0.000 1.040 293 T CA 1.127 62.991 62.100 -0.393 0.000 1.141 293 T CB -0.215 68.385 68.868 -0.447 0.000 0.868 293 T HN 0.188 nan 8.240 nan 0.000 0.444 294 L N 0.887 121.835 121.223 -0.459 0.000 2.012 294 L HA -0.157 4.184 4.340 0.001 0.000 0.210 294 L C 3.086 179.834 176.870 -0.203 0.000 1.073 294 L CA 1.464 56.084 54.840 -0.366 0.000 0.748 294 L CB -0.799 40.980 42.059 -0.466 0.000 0.891 294 L HN 0.249 nan 8.230 nan 0.000 0.431 295 A N -0.994 121.723 122.820 -0.171 0.000 1.933 295 A HA -0.227 4.093 4.320 0.001 0.000 0.218 295 A C 2.549 180.097 177.584 -0.060 0.000 1.175 295 A CA 2.075 54.070 52.037 -0.070 0.000 0.628 295 A CB -0.660 18.306 19.000 -0.056 0.000 0.814 295 A HN 0.358 nan 8.150 nan 0.000 0.444 296 S N -0.600 115.041 115.700 -0.098 0.000 2.383 296 S HA -0.089 4.382 4.470 0.001 0.000 0.227 296 S C 1.854 176.413 174.600 -0.068 0.000 1.026 296 S CA 1.319 59.477 58.200 -0.070 0.000 0.981 296 S CB -0.502 62.646 63.200 -0.087 0.000 0.818 296 S HN 0.497 nan 8.310 nan 0.000 0.472 297 I N 1.408 121.906 120.570 -0.120 0.000 2.252 297 I HA -0.131 4.040 4.170 0.001 0.000 0.245 297 I C 2.729 178.763 176.117 -0.138 0.000 1.102 297 I CA 1.079 62.286 61.300 -0.156 0.000 1.385 297 I CB -0.473 37.377 38.000 -0.249 0.000 1.064 297 I HN 0.331 nan 8.210 nan 0.000 0.414 298 A N 0.568 123.334 122.820 -0.090 0.000 1.933 298 A HA -0.271 4.050 4.320 0.001 0.000 0.218 298 A C 2.167 179.869 177.584 0.197 0.000 1.175 298 A CA 2.100 54.163 52.037 0.043 0.000 0.628 298 A CB -1.035 18.030 19.000 0.108 0.000 0.814 298 A HN 0.549 nan 8.150 nan 0.000 0.444 299 N N -0.661 118.112 118.700 0.122 0.000 2.120 299 N HA -0.218 4.523 4.740 0.001 0.000 0.188 299 N C 2.111 177.709 175.510 0.146 0.000 1.024 299 N CA 1.328 54.466 53.050 0.146 0.000 0.852 299 N CB -0.167 38.358 38.487 0.062 0.000 1.003 299 N HN 0.571 nan 8.380 nan 0.000 0.424 300 R N 0.882 121.427 120.500 0.075 0.000 2.083 300 R HA -0.101 4.240 4.340 0.001 0.000 0.237 300 R C 2.402 178.766 176.300 0.107 0.000 1.137 300 R CA 1.099 57.238 56.100 0.066 0.000 0.951 300 R CB -0.265 30.046 30.300 0.019 0.000 0.851 300 R HN 0.243 nan 8.270 nan 0.000 0.434 301 L N -0.528 120.737 121.223 0.070 0.000 2.012 301 L HA -0.232 4.108 4.340 0.001 0.000 0.210 301 L C 2.302 179.348 176.870 0.293 0.000 1.073 301 L CA 1.600 56.468 54.840 0.047 0.000 0.748 301 L CB -0.643 41.323 42.059 -0.154 0.000 0.891 301 L HN 0.262 nan 8.230 nan 0.000 0.431 302 Y N -0.017 120.495 120.300 0.353 0.000 2.333 302 Y HA -0.238 4.313 4.550 0.001 0.000 0.290 302 Y C 2.963 178.953 175.900 0.151 0.000 1.144 302 Y CA 1.443 59.717 58.100 0.291 0.000 1.228 302 Y CB -0.267 38.265 38.460 0.120 0.000 0.985 302 Y HN 0.299 nan 8.280 nan 0.000 0.542 303 S N -1.208 114.632 115.700 0.234 0.000 2.522 303 S HA -0.132 4.339 4.470 0.001 0.000 0.227 303 S C 0.797 175.462 174.600 0.109 0.000 0.986 303 S CA -0.039 58.214 58.200 0.088 0.000 0.929 303 S CB -0.614 62.615 63.200 0.047 0.000 0.769 303 S HN 0.401 nan 8.310 nan 0.000 0.529 304 H N 1.198 120.353 119.070 0.142 0.000 2.897 304 H HA 0.323 4.880 4.556 0.002 0.000 0.347 304 H C 1.607 177.010 175.328 0.124 0.000 1.068 304 H CA 0.632 56.761 56.048 0.136 0.000 1.426 304 H CB 1.222 31.085 29.762 0.169 0.000 1.410 304 H HN 0.292 nan 8.280 nan 0.000 0.597 305 A N 3.558 126.227 122.820 -0.251 0.000 1.986 305 A HA -0.239 4.082 4.320 0.001 0.000 0.220 305 A C 2.449 180.102 177.584 0.116 0.000 1.171 305 A CA 2.029 54.017 52.037 -0.082 0.000 0.640 305 A CB -0.789 18.105 19.000 -0.177 0.000 0.811 305 A HN 0.801 nan 8.150 nan 0.000 0.451 306 S N -0.650 115.285 115.700 0.393 0.000 2.469 306 S HA -0.033 4.438 4.470 0.001 0.000 0.238 306 S C 1.680 176.423 174.600 0.237 0.000 0.998 306 S CA 1.120 59.532 58.200 0.353 0.000 0.957 306 S CB -0.575 62.875 63.200 0.417 0.000 0.764 306 S HN 0.541 nan 8.310 nan 0.000 0.514 307 I N 1.269 121.931 120.570 0.154 0.000 2.928 307 I HA -0.011 4.159 4.170 0.001 0.000 0.266 307 I C 0.498 176.563 176.117 -0.087 0.000 1.234 307 I CA 0.643 61.835 61.300 -0.180 0.000 1.483 307 I CB -0.256 37.377 38.000 -0.610 0.000 1.097 307 I HN 0.297 nan 8.210 nan 0.000 0.455 308 E N 0.586 120.784 120.200 -0.003 0.000 3.170 308 E HA -0.264 4.087 4.350 0.001 0.000 0.284 308 E C -0.453 176.154 176.600 0.012 0.000 0.967 308 E CA 0.488 56.895 56.400 0.011 0.000 0.919 308 E CB -1.906 27.802 29.700 0.013 0.000 1.469 308 E HN 0.618 nan 8.360 nan 0.000 0.444 309 N N -0.748 117.955 118.700 0.005 0.000 2.610 309 N HA 0.196 4.937 4.740 0.001 0.000 0.264 309 N C -1.274 174.273 175.510 0.063 0.000 1.348 309 N CA -0.732 52.341 53.050 0.039 0.000 0.819 309 N CB 1.062 39.563 38.487 0.023 0.000 1.521 309 N HN 0.082 nan 8.380 nan 0.000 0.497 310 H N 1.619 120.700 119.070 0.018 0.000 2.787 310 H HA 0.448 5.005 4.556 0.001 0.000 0.275 310 H C -1.061 174.285 175.328 0.031 0.000 1.183 310 H CA -0.015 56.049 56.048 0.028 0.000 1.290 310 H CB -0.090 29.685 29.762 0.023 0.000 1.438 310 H HN 0.433 nan 8.280 nan 0.000 0.487 311 I N 5.684 126.241 120.570 -0.021 0.000 2.466 311 I HA 0.337 4.508 4.170 0.001 0.000 0.289 311 I C -0.170 175.939 176.117 -0.013 0.000 1.026 311 I CA -0.763 60.550 61.300 0.023 0.000 1.078 311 I CB 1.466 39.478 38.000 0.020 0.000 1.249 311 I HN 0.303 nan 8.210 nan 0.000 0.429 312 R N 5.930 126.435 120.500 0.008 0.000 2.892 312 R HA 0.733 5.074 4.340 0.001 0.000 0.265 312 R C -1.108 175.173 176.300 -0.033 0.000 1.025 312 R CA -1.020 55.084 56.100 0.006 0.000 0.982 312 R CB 2.114 32.446 30.300 0.053 0.000 1.185 312 R HN 0.508 nan 8.270 nan 0.000 0.484 313 L N 0.833 122.044 121.223 -0.021 0.000 2.334 313 L HA 0.784 5.125 4.340 0.001 0.000 0.276 313 L C -0.098 176.777 176.870 0.008 0.000 1.014 313 L CA -1.001 53.821 54.840 -0.031 0.000 0.815 313 L CB 1.918 43.955 42.059 -0.037 0.000 1.268 313 L HN 0.611 nan 8.230 nan 0.000 0.428 314 A N 2.563 125.394 122.820 0.018 0.000 2.435 314 A HA 0.799 5.120 4.320 0.001 0.000 0.304 314 A C -1.051 176.556 177.584 0.038 0.000 1.064 314 A CA -0.513 51.543 52.037 0.032 0.000 0.727 314 A CB 2.018 21.046 19.000 0.046 0.000 1.284 314 A HN 0.365 nan 8.150 nan 0.000 0.415 315 V N 3.058 122.993 119.914 0.035 0.000 2.347 315 V HA 0.219 4.340 4.120 0.001 0.000 0.280 315 V C 1.076 177.202 176.094 0.054 0.000 1.021 315 V CA -0.283 62.039 62.300 0.037 0.000 0.847 315 V CB 1.037 32.868 31.823 0.014 0.000 0.990 315 V HN 0.772 nan 8.190 nan 0.000 0.444 316 V N 4.323 124.283 119.914 0.077 0.000 2.255 316 V HA -0.016 4.105 4.120 0.001 0.000 0.243 316 V C 0.709 176.854 176.094 0.085 0.000 1.038 316 V CA 1.846 64.210 62.300 0.106 0.000 1.008 316 V CB -0.455 31.474 31.823 0.177 0.000 0.645 316 V HN 1.041 nan 8.190 nan 0.000 0.449 317 K N -1.716 118.721 120.400 0.062 0.000 2.579 317 K HA 0.653 4.974 4.320 0.001 0.000 0.284 317 K C -1.850 174.764 176.600 0.023 0.000 0.990 317 K CA -0.779 55.536 56.287 0.048 0.000 0.880 317 K CB 2.256 34.799 32.500 0.071 0.000 1.488 317 K HN -0.197 nan 8.250 nan 0.000 0.425 318 V N 1.521 121.450 119.914 0.025 0.000 2.448 318 V HA 0.511 4.631 4.120 0.001 0.000 0.295 318 V C -0.929 175.186 176.094 0.036 0.000 1.025 318 V CA -0.800 61.510 62.300 0.017 0.000 0.859 318 V CB 1.589 33.407 31.823 -0.008 0.000 0.988 318 V HN 0.579 nan 8.190 nan 0.000 0.431 319 V N 5.391 125.336 119.914 0.051 0.000 2.495 319 V HA 0.547 4.668 4.120 0.001 0.000 0.298 319 V C -0.377 175.746 176.094 0.048 0.000 1.031 319 V CA -0.568 61.777 62.300 0.075 0.000 0.871 319 V CB 2.232 34.144 31.823 0.149 0.000 0.988 319 V HN 0.619 nan 8.190 nan 0.000 0.432 320 V N 6.299 126.238 119.914 0.042 0.000 2.448 320 V HA 0.524 4.645 4.120 0.001 0.000 0.295 320 V C -0.122 175.983 176.094 0.018 0.000 1.025 320 V CA -0.483 61.829 62.300 0.020 0.000 0.859 320 V CB 1.606 33.442 31.823 0.022 0.000 0.988 320 V HN 0.627 nan 8.190 nan 0.000 0.431 321 L N 3.301 124.514 121.223 -0.018 0.000 2.358 321 L HA 0.926 5.266 4.340 0.001 0.000 0.268 321 L C 1.224 178.087 176.870 -0.012 0.000 1.032 321 L CA 0.127 54.952 54.840 -0.025 0.000 0.805 321 L CB 1.524 43.514 42.059 -0.115 0.000 1.253 321 L HN 0.847 nan 8.230 nan 0.000 0.452 322 G N -0.900 107.901 108.800 0.001 0.000 3.511 322 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 322 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 322 G C 0.042 174.952 174.900 0.017 0.000 1.001 322 G CA 0.415 45.517 45.100 0.003 0.000 0.877 322 G HN 0.684 nan 8.290 nan 0.000 0.450 323 D N 1.016 121.433 120.400 0.029 0.000 1.966 323 D HA 0.588 5.229 4.640 0.001 0.000 0.292 323 D C 1.251 177.575 176.300 0.039 0.000 1.078 323 D CA 2.049 56.069 54.000 0.033 0.000 0.850 323 D CB -0.789 40.034 40.800 0.037 0.000 1.006 323 D HN 1.178 nan 8.370 nan 0.000 0.362 324 K N -1.103 119.327 120.400 0.049 0.000 2.368 324 K HA 0.488 4.809 4.320 0.001 0.000 0.282 324 K C 1.050 177.691 176.600 0.069 0.000 1.035 324 K CA 1.479 57.798 56.287 0.054 0.000 0.973 324 K CB -0.930 31.604 32.500 0.056 0.000 0.957 324 K HN 1.655 nan 8.250 nan 0.000 0.474 325 D N -0.066 120.371 120.400 0.063 0.000 2.978 325 D HA -0.190 4.450 4.640 0.001 0.000 0.205 325 D C 1.726 178.071 176.300 0.075 0.000 1.093 325 D CA 3.393 57.438 54.000 0.074 0.000 1.006 325 D CB -2.508 38.351 40.800 0.099 0.000 1.116 325 D HN 2.396 nan 8.370 nan 0.000 0.419 326 K N -2.132 118.303 120.400 0.059 0.000 3.288 326 K HA -0.116 4.205 4.320 0.001 0.000 0.301 326 K C 2.588 179.213 176.600 0.042 0.000 1.161 326 K CA 2.812 59.121 56.287 0.036 0.000 0.958 326 K CB -2.655 29.854 32.500 0.014 0.000 1.298 326 K HN 2.486 nan 8.250 nan 0.000 0.408 327 S N -3.632 112.133 115.700 0.108 0.000 1.929 327 S HA -0.172 4.299 4.470 0.001 0.000 0.234 327 S C 0.166 174.889 174.600 0.204 0.000 1.022 327 S CA 2.019 60.356 58.200 0.228 0.000 1.520 327 S CB -1.168 62.240 63.200 0.348 0.000 1.942 327 S HN 2.267 nan 8.310 nan 0.000 0.555 328 L N 2.332 123.553 121.223 -0.003 0.000 2.455 328 L HA 0.614 4.955 4.340 0.001 0.000 0.264 328 L C -1.153 175.690 176.870 -0.046 0.000 0.968 328 L CA -0.337 54.450 54.840 -0.087 0.000 0.827 328 L CB 1.820 43.599 42.059 -0.467 0.000 1.317 328 L HN 0.061 nan 8.230 nan 0.000 0.407 329 E N 4.330 124.532 120.200 0.004 0.000 1.941 329 E HA 0.277 4.628 4.350 0.001 0.000 0.275 329 E C -0.944 175.644 176.600 -0.020 0.000 1.113 329 E CA -0.120 56.281 56.400 0.002 0.000 0.878 329 E CB 1.212 30.929 29.700 0.028 0.000 1.070 329 E HN 0.412 nan 8.360 nan 0.000 0.399 330 V N 2.836 122.722 119.914 -0.047 0.000 2.427 330 V HA 0.362 4.483 4.120 0.001 0.000 0.286 330 V C 0.497 176.565 176.094 -0.043 0.000 1.034 330 V CA -0.389 61.873 62.300 -0.062 0.000 0.893 330 V CB 1.356 33.121 31.823 -0.098 0.000 0.982 330 V HN 0.685 nan 8.190 nan 0.000 0.452 331 S N 3.655 119.331 115.700 -0.041 0.000 2.720 331 S HA 0.520 4.991 4.470 0.001 0.000 0.287 331 S C 0.202 174.779 174.600 -0.039 0.000 1.168 331 S CA -0.947 57.233 58.200 -0.034 0.000 0.832 331 S CB 1.948 65.132 63.200 -0.026 0.000 1.166 331 S HN 0.510 nan 8.310 nan 0.000 0.493 332 K N 0.374 120.753 120.400 -0.036 0.000 2.432 332 K HA 0.089 4.410 4.320 0.001 0.000 0.196 332 K C 0.355 176.925 176.600 -0.050 0.000 1.038 332 K CA 0.200 56.465 56.287 -0.038 0.000 0.986 332 K CB -0.251 32.231 32.500 -0.030 0.000 0.782 332 K HN 0.500 nan 8.250 nan 0.000 0.485 333 N N 1.396 120.063 118.700 -0.054 0.000 2.399 333 N HA 0.028 4.769 4.740 0.001 0.000 0.259 333 N C 0.460 175.922 175.510 -0.079 0.000 1.160 333 N CA 0.030 53.033 53.050 -0.078 0.000 0.946 333 N CB 1.221 39.665 38.487 -0.073 0.000 1.156 333 N HN 0.073 nan 8.380 nan 0.000 0.489 334 A N 4.536 127.300 122.820 -0.094 0.000 1.902 334 A HA -0.092 4.229 4.320 0.001 0.000 0.217 334 A C 2.129 179.675 177.584 -0.064 0.000 1.181 334 A CA 1.788 53.781 52.037 -0.073 0.000 0.623 334 A CB -0.805 18.155 19.000 -0.067 0.000 0.818 334 A HN 0.735 nan 8.150 nan 0.000 0.443 335 A N -0.950 121.806 122.820 -0.105 0.000 1.883 335 A HA -0.111 4.210 4.320 0.001 0.000 0.217 335 A C 2.316 179.886 177.584 -0.025 0.000 1.186 335 A CA 2.395 54.391 52.037 -0.069 0.000 0.624 335 A CB -1.291 17.631 19.000 -0.131 0.000 0.822 335 A HN 0.440 nan 8.150 nan 0.000 0.444 336 T N -0.449 114.082 114.554 -0.037 0.000 2.821 336 T HA -0.089 4.262 4.350 0.001 0.000 0.267 336 T C 2.003 176.714 174.700 0.018 0.000 1.046 336 T CA 1.778 63.876 62.100 -0.004 0.000 1.139 336 T CB -0.502 68.357 68.868 -0.014 0.000 0.871 336 T HN 0.545 nan 8.240 nan 0.000 0.454 337 T N 2.524 117.080 114.554 0.003 0.000 2.708 337 T HA -0.054 4.296 4.350 0.001 0.000 0.266 337 T C 1.895 176.640 174.700 0.074 0.000 1.037 337 T CA 0.887 62.998 62.100 0.017 0.000 1.146 337 T CB -0.499 68.351 68.868 -0.028 0.000 0.865 337 T HN 0.109 nan 8.240 nan 0.000 0.435 338 L N 1.504 122.765 121.223 0.062 0.000 2.012 338 L HA -0.056 4.285 4.340 0.001 0.000 0.210 338 L C 2.387 179.339 176.870 0.137 0.000 1.073 338 L CA 1.906 56.818 54.840 0.120 0.000 0.748 338 L CB -0.552 41.550 42.059 0.071 0.000 0.891 338 L HN 0.106 nan 8.230 nan 0.000 0.431 339 K N -0.754 119.698 120.400 0.087 0.000 2.009 339 K HA -0.222 4.099 4.320 0.001 0.000 0.210 339 K C 1.903 178.566 176.600 0.106 0.000 1.049 339 K CA 1.874 58.208 56.287 0.078 0.000 0.929 339 K CB -0.156 32.377 32.500 0.054 0.000 0.714 339 K HN 0.427 nan 8.250 nan 0.000 0.440 340 N N 0.183 118.956 118.700 0.121 0.000 2.188 340 N HA -0.150 4.591 4.740 0.001 0.000 0.184 340 N C 1.612 177.262 175.510 0.233 0.000 1.018 340 N CA 0.955 54.095 53.050 0.151 0.000 0.858 340 N CB -0.387 38.171 38.487 0.118 0.000 0.989 340 N HN 0.194 nan 8.380 nan 0.000 0.426 341 F N 1.767 121.763 119.950 0.078 0.000 2.163 341 F HA -0.086 4.442 4.527 0.001 0.000 0.297 341 F C 2.219 178.144 175.800 0.208 0.000 1.094 341 F CA 0.663 58.726 58.000 0.105 0.000 1.290 341 F CB -0.634 38.368 39.000 0.003 0.000 1.017 341 F HN -0.019 nan 8.300 nan 0.000 0.483 342 c N 1.096 119.700 118.600 0.007 0.000 2.401 342 c HA -0.225 4.346 4.570 0.001 0.000 0.276 342 c C 2.809 176.892 174.090 -0.011 0.000 1.233 342 c CA 1.643 57.926 56.329 -0.076 0.000 1.753 342 c CB -1.295 41.225 42.510 0.017 0.000 2.029 342 c HN 0.547 nan 8.230 nan 0.000 0.478 343 K N -0.731 119.715 120.400 0.076 0.000 2.002 343 K HA -0.226 4.094 4.320 0.001 0.000 0.209 343 K C 2.042 178.743 176.600 0.168 0.000 1.048 343 K CA 1.849 58.209 56.287 0.121 0.000 0.930 343 K CB -0.414 32.160 32.500 0.124 0.000 0.714 343 K HN 0.662 nan 8.250 nan 0.000 0.438 344 W N 2.279 123.590 121.300 0.017 0.000 2.318 344 W HA -0.320 4.341 4.660 0.002 0.000 0.313 344 W C 2.222 178.811 176.519 0.117 0.000 1.221 344 W CA 2.508 59.912 57.345 0.098 0.000 1.266 344 W CB -0.173 29.365 29.460 0.130 0.000 1.150 344 W HN 0.355 nan 8.180 nan 0.000 0.496 345 Q N -1.532 118.384 119.800 0.193 0.000 2.167 345 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 345 Q C 2.182 178.260 176.000 0.131 0.000 0.970 345 Q CA 2.233 58.089 55.803 0.088 0.000 0.855 345 Q CB -1.546 27.037 28.738 -0.257 0.000 0.911 345 Q HN 0.587 nan 8.270 nan 0.000 0.438 346 H N 0.576 119.625 119.070 -0.035 0.000 2.353 346 H HA -0.080 4.476 4.556 0.001 0.000 0.300 346 H C 1.745 176.992 175.328 -0.134 0.000 1.090 346 H CA 1.688 57.692 56.048 -0.073 0.000 1.327 346 H CB 0.274 29.998 29.762 -0.063 0.000 1.383 346 H HN 0.470 nan 8.280 nan 0.000 0.508 347 Q N -0.557 119.112 119.800 -0.218 0.000 2.234 347 Q HA -0.167 4.173 4.340 0.001 0.000 0.206 347 Q C 1.199 176.854 176.000 -0.576 0.000 0.980 347 Q CA 1.468 57.022 55.803 -0.416 0.000 0.869 347 Q CB 0.065 28.562 28.738 -0.402 0.000 0.912 347 Q HN 0.690 nan 8.270 nan 0.000 0.436 348 H N -1.261 117.572 119.070 -0.394 0.000 2.586 348 H HA 0.135 4.692 4.556 0.001 0.000 0.273 348 H C 0.013 175.215 175.328 -0.210 0.000 0.997 348 H CA -0.380 55.459 56.048 -0.349 0.000 1.177 348 H CB 0.367 29.796 29.762 -0.554 0.000 1.471 348 H HN 0.027 nan 8.280 nan 0.000 0.538 349 N N 1.202 119.769 118.700 -0.222 0.000 2.483 349 N HA 0.035 4.776 4.740 0.001 0.000 0.269 349 N C -0.501 174.756 175.510 -0.423 0.000 1.209 349 N CA -0.211 52.512 53.050 -0.545 0.000 0.969 349 N CB 0.760 38.789 38.487 -0.763 0.000 1.173 349 N HN 0.069 nan 8.380 nan 0.000 0.475 350 Q N 1.172 120.714 119.800 -0.430 0.000 2.245 350 Q HA 0.285 4.626 4.340 0.001 0.000 0.256 350 Q C -0.589 175.346 176.000 -0.109 0.000 0.942 350 Q CA -0.858 54.738 55.803 -0.346 0.000 0.896 350 Q CB 1.530 29.832 28.738 -0.727 0.000 1.272 350 Q HN 0.530 nan 8.270 nan 0.000 0.442 351 L N 1.775 122.926 121.223 -0.120 0.000 2.477 351 L HA 0.394 4.735 4.340 0.001 0.000 0.272 351 L C 0.298 177.137 176.870 -0.051 0.000 1.157 351 L CA 1.436 56.241 54.840 -0.059 0.000 0.889 351 L CB -0.285 41.738 42.059 -0.060 0.000 1.158 351 L HN 0.752 nan 8.230 nan 0.000 0.473 352 G N 4.012 112.735 108.800 -0.128 0.000 3.039 352 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 352 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 352 G C 0.170 174.827 174.900 -0.405 0.000 1.066 352 G CA -0.137 44.843 45.100 -0.201 0.000 0.774 352 G HN 0.727 nan 8.290 nan 0.000 0.591 353 D N 0.759 120.860 120.400 -0.498 0.000 2.348 353 D HA -0.056 4.585 4.640 0.001 0.000 0.216 353 D C 1.975 178.194 176.300 -0.136 0.000 0.970 353 D CA 1.334 55.039 54.000 -0.491 0.000 0.889 353 D CB 0.162 40.780 40.800 -0.304 0.000 0.912 353 D HN 0.600 nan 8.370 nan 0.000 0.524 354 D N -1.646 118.707 120.400 -0.077 0.000 2.349 354 D HA -0.125 4.516 4.640 0.001 0.000 0.215 354 D C 0.918 177.238 176.300 0.034 0.000 1.016 354 D CA -0.061 53.931 54.000 -0.013 0.000 0.870 354 D CB -0.805 39.979 40.800 -0.027 0.000 0.917 354 D HN 0.200 nan 8.370 nan 0.000 0.524 355 H N 1.694 120.748 119.070 -0.026 0.000 2.886 355 H HA 0.052 4.609 4.556 0.001 0.000 0.329 355 H C 0.534 175.893 175.328 0.052 0.000 1.044 355 H CA 0.582 56.638 56.048 0.012 0.000 1.456 355 H CB 0.994 30.766 29.762 0.016 0.000 1.464 355 H HN 0.044 nan 8.280 nan 0.000 0.573 356 E N 2.881 123.145 120.200 0.107 0.000 2.209 356 E HA -0.141 4.210 4.350 0.001 0.000 0.196 356 E C 0.943 177.701 176.600 0.264 0.000 0.993 356 E CA 0.950 57.438 56.400 0.147 0.000 0.819 356 E CB 0.326 30.053 29.700 0.045 0.000 0.745 356 E HN 0.651 nan 8.360 nan 0.000 0.477 357 E N -0.009 120.477 120.200 0.477 0.000 2.463 357 E HA -0.010 4.341 4.350 0.001 0.000 0.193 357 E C -0.325 176.363 176.600 0.146 0.000 1.041 357 E CA -0.037 56.535 56.400 0.287 0.000 0.879 357 E CB 0.155 29.996 29.700 0.234 0.000 0.997 357 E HN 0.312 nan 8.360 nan 0.000 0.478 358 H N 0.684 119.776 119.070 0.037 0.000 2.848 358 H HA 0.062 4.619 4.556 0.001 0.000 0.317 358 H C -0.744 174.566 175.328 -0.030 0.000 1.046 358 H CA -0.142 55.817 56.048 -0.149 0.000 1.470 358 H CB 0.073 29.780 29.762 -0.092 0.000 1.483 358 H HN -0.090 nan 8.280 nan 0.000 0.548 359 Y N 1.789 121.829 120.300 -0.434 0.000 2.487 359 Y HA 0.323 4.874 4.550 0.001 0.000 0.337 359 Y C 0.344 176.058 175.900 -0.310 0.000 1.076 359 Y CA -1.280 56.690 58.100 -0.216 0.000 1.115 359 Y CB 0.997 39.399 38.460 -0.097 0.000 1.235 359 Y HN 0.508 nan 8.280 nan 0.000 0.468 360 D N 1.328 121.795 120.400 0.112 0.000 2.305 360 D HA 0.277 4.918 4.640 0.001 0.000 0.206 360 D C 0.098 176.478 176.300 0.134 0.000 0.974 360 D CA 0.922 54.997 54.000 0.125 0.000 0.871 360 D CB 0.516 41.401 40.800 0.140 0.000 0.947 360 D HN 0.647 nan 8.370 nan 0.000 0.516 361 A N -0.051 122.875 122.820 0.178 0.000 2.589 361 A HA 0.701 5.022 4.320 0.001 0.000 0.296 361 A C -1.593 176.082 177.584 0.152 0.000 1.062 361 A CA -0.449 51.678 52.037 0.151 0.000 0.686 361 A CB 1.781 20.837 19.000 0.092 0.000 1.282 361 A HN 0.026 nan 8.150 nan 0.000 0.404 362 A N 1.722 124.629 122.820 0.144 0.000 2.356 362 A HA 0.765 5.086 4.320 0.001 0.000 0.310 362 A C -1.007 176.766 177.584 0.316 0.000 1.075 362 A CA -0.404 51.716 52.037 0.139 0.000 0.746 362 A CB 0.721 19.745 19.000 0.040 0.000 1.221 362 A HN 0.776 nan 8.150 nan 0.000 0.443 363 I N 2.936 123.649 120.570 0.237 0.000 2.418 363 I HA 0.339 4.510 4.170 0.001 0.000 0.287 363 I C -0.737 175.219 176.117 -0.268 0.000 1.008 363 I CA -0.580 60.712 61.300 -0.012 0.000 1.104 363 I CB 1.230 39.147 38.000 -0.138 0.000 1.264 363 I HN 0.624 nan 8.210 nan 0.000 0.438 364 L N 7.105 127.871 121.223 -0.763 0.000 2.275 364 L HA 0.578 4.918 4.340 0.001 0.000 0.288 364 L C -1.251 175.189 176.870 -0.716 0.000 1.046 364 L CA 0.236 54.491 54.840 -0.974 0.000 0.805 364 L CB 0.706 41.724 42.059 -1.735 0.000 1.193 364 L HN 0.226 nan 8.230 nan 0.000 0.426 365 F N 3.385 123.167 119.950 -0.281 0.000 2.436 365 F HA 0.656 5.184 4.527 0.001 0.000 0.340 365 F C 0.610 176.332 175.800 -0.131 0.000 1.113 365 F CA -0.339 57.571 58.000 -0.150 0.000 1.022 365 F CB 1.987 40.937 39.000 -0.083 0.000 1.128 365 F HN 0.497 nan 8.300 nan 0.000 0.466 366 T N 2.247 116.839 114.554 0.064 0.000 2.900 366 T HA 0.367 4.717 4.350 0.001 0.000 0.303 366 T C 0.644 175.388 174.700 0.073 0.000 1.142 366 T CA -0.664 61.456 62.100 0.033 0.000 1.007 366 T CB 1.331 70.169 68.868 -0.050 0.000 1.156 366 T HN 0.718 nan 8.240 nan 0.000 0.490 367 R N 1.109 121.647 120.500 0.063 0.000 2.297 367 R HA 0.151 4.491 4.340 0.001 0.000 0.197 367 R C 0.276 176.589 176.300 0.022 0.000 0.943 367 R CA -0.038 56.095 56.100 0.056 0.000 1.038 367 R CB 0.245 30.569 30.300 0.040 0.000 0.957 367 R HN 0.571 nan 8.270 nan 0.000 0.484 368 E N 1.938 122.140 120.200 0.004 0.000 2.452 368 E HA -0.095 4.256 4.350 0.001 0.000 0.261 368 E C -0.459 176.137 176.600 -0.007 0.000 0.987 368 E CA 0.319 56.713 56.400 -0.010 0.000 0.926 368 E CB 0.463 30.148 29.700 -0.025 0.000 0.934 368 E HN -0.003 nan 8.360 nan 0.000 0.452 369 D N 3.525 123.921 120.400 -0.007 0.000 2.346 369 D HA 0.030 4.671 4.640 0.001 0.000 0.267 369 D C -0.335 175.956 176.300 -0.015 0.000 1.320 369 D CA -0.023 53.974 54.000 -0.005 0.000 0.951 369 D CB -0.138 40.659 40.800 -0.005 0.000 1.079 369 D HN 0.240 nan 8.370 nan 0.000 0.509 370 L N 3.426 124.639 121.223 -0.016 0.000 2.416 370 L HA 0.229 4.569 4.340 0.001 0.000 0.272 370 L C -0.045 176.807 176.870 -0.030 0.000 1.161 370 L CA -0.568 54.254 54.840 -0.029 0.000 0.845 370 L CB 0.820 42.861 42.059 -0.030 0.000 1.119 370 L HN 0.413 nan 8.230 nan 0.000 0.464 371 c N 2.861 121.432 118.600 -0.047 0.000 2.369 371 c HA 0.661 5.232 4.570 0.001 0.000 0.322 371 c C 0.936 174.968 174.090 -0.096 0.000 1.258 371 c CA -0.842 55.454 56.329 -0.056 0.000 1.487 371 c CB 0.581 43.058 42.510 -0.054 0.000 2.165 371 c HN 0.967 nan 8.230 nan 0.000 0.483 372 G N 0.658 109.405 108.800 -0.088 0.000 2.525 372 G HA2 0.243 4.204 3.960 0.001 0.000 0.287 372 G HA3 0.243 4.204 3.960 0.001 0.000 0.287 372 G C 0.763 175.517 174.900 -0.242 0.000 1.350 372 G CA -0.172 44.840 45.100 -0.148 0.000 1.039 372 G HN 0.875 nan 8.290 nan 0.000 0.513 373 H N -0.853 118.020 119.070 -0.328 0.000 2.489 373 H HA -0.049 4.507 4.556 0.001 0.000 0.293 373 H C 1.656 176.716 175.328 -0.446 0.000 1.066 373 H CA 1.524 57.298 56.048 -0.456 0.000 1.305 373 H CB 0.390 29.781 29.762 -0.619 0.000 1.386 373 H HN 0.501 nan 8.280 nan 0.000 0.551 374 H N -1.799 117.334 119.070 0.105 0.000 2.695 374 H HA 0.271 4.828 4.556 0.001 0.000 0.267 374 H C 0.552 175.901 175.328 0.034 0.000 0.973 374 H CA 0.296 56.384 56.048 0.066 0.000 1.223 374 H CB 0.968 30.768 29.762 0.063 0.000 1.442 374 H HN 0.039 nan 8.280 nan 0.000 0.478 375 S N -0.861 114.899 115.700 0.100 0.000 2.567 375 S HA 0.234 4.705 4.470 0.001 0.000 0.270 375 S C 0.036 174.647 174.600 0.019 0.000 1.152 375 S CA -0.537 57.697 58.200 0.058 0.000 0.835 375 S CB 0.881 64.122 63.200 0.069 0.000 1.115 375 S HN 0.249 nan 8.310 nan 0.000 0.459 376 c N 2.076 120.682 118.600 0.009 0.000 2.613 376 c HA 0.221 4.792 4.570 0.001 0.000 0.273 376 c C 1.562 175.654 174.090 0.003 0.000 1.304 376 c CA -0.168 56.160 56.329 -0.002 0.000 1.702 376 c CB -1.762 40.745 42.510 -0.006 0.000 1.792 376 c HN 0.817 nan 8.230 nan 0.000 0.588 377 D N 1.027 121.434 120.400 0.010 0.000 2.263 377 D HA -0.056 4.585 4.640 0.001 0.000 0.208 377 D C 1.072 177.372 176.300 -0.001 0.000 0.971 377 D CA 0.874 54.877 54.000 0.005 0.000 0.867 377 D CB -0.271 40.532 40.800 0.006 0.000 0.929 377 D HN 0.378 nan 8.370 nan 0.000 0.492 378 T N 0.646 115.203 114.554 0.006 0.000 2.905 378 T HA 0.003 4.354 4.350 0.001 0.000 0.299 378 T C 1.487 176.186 174.700 -0.003 0.000 1.024 378 T CA 0.259 62.361 62.100 0.004 0.000 1.151 378 T CB 0.738 69.610 68.868 0.007 0.000 0.987 378 T HN 0.050 nan 8.240 nan 0.000 0.535 379 L N 2.004 123.221 121.223 -0.010 0.000 2.664 379 L HA 0.403 4.744 4.340 0.001 0.000 0.233 379 L C 1.246 178.120 176.870 0.005 0.000 1.113 379 L CA -0.111 54.729 54.840 0.000 0.000 0.896 379 L CB 0.268 42.320 42.059 -0.012 0.000 1.163 379 L HN 0.849 nan 8.230 nan 0.000 0.497 380 G N -0.104 108.704 108.800 0.013 0.000 2.466 380 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 380 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 380 G C -1.901 173.037 174.900 0.063 0.000 1.460 380 G CA -0.463 44.651 45.100 0.023 0.000 0.791 380 G HN -0.172 nan 8.290 nan 0.000 0.505 381 M N 0.181 119.815 119.600 0.058 0.000 2.413 381 M HA 0.720 5.201 4.480 0.001 0.000 0.287 381 M C -1.470 174.871 176.300 0.070 0.000 1.186 381 M CA -0.570 54.770 55.300 0.067 0.000 0.927 381 M CB 2.115 34.730 32.600 0.025 0.000 1.715 381 M HN 1.682 nan 8.290 nan 0.000 0.478 382 A N 2.489 125.345 122.820 0.061 0.000 2.572 382 A HA 0.678 4.999 4.320 0.001 0.000 0.295 382 A C -1.547 176.023 177.584 -0.023 0.000 1.072 382 A CA -0.790 51.280 52.037 0.054 0.000 0.691 382 A CB 1.447 20.522 19.000 0.125 0.000 1.291 382 A HN 0.765 nan 8.150 nan 0.000 0.404 383 D N 0.099 120.497 120.400 -0.003 0.000 2.362 383 D HA 0.352 4.993 4.640 0.001 0.000 0.238 383 D C -0.275 175.997 176.300 -0.047 0.000 1.212 383 D CA 0.524 54.503 54.000 -0.035 0.000 0.902 383 D CB 1.172 41.967 40.800 -0.009 0.000 1.180 383 D HN 0.192 nan 8.370 nan 0.000 0.445 384 V N 0.657 120.524 119.914 -0.078 0.000 2.384 384 V HA 0.500 4.620 4.120 0.001 0.000 0.287 384 V C 1.091 177.151 176.094 -0.057 0.000 1.020 384 V CA 0.074 62.324 62.300 -0.083 0.000 0.850 384 V CB 0.916 32.654 31.823 -0.141 0.000 0.987 384 V HN 0.880 nan 8.190 nan 0.000 0.436 385 G N 4.117 112.879 108.800 -0.063 0.000 2.157 385 G HA2 -0.258 3.703 3.960 0.001 0.000 0.248 385 G HA3 -0.258 3.703 3.960 0.001 0.000 0.248 385 G C 0.578 175.601 174.900 0.204 0.000 0.979 385 G CA 0.433 45.569 45.100 0.060 0.000 0.650 385 G HN 1.055 nan 8.290 nan 0.000 0.529 386 T N -1.580 113.034 114.554 0.099 0.000 3.223 386 T HA 0.491 4.841 4.350 0.001 0.000 0.259 386 T C 1.947 176.717 174.700 0.116 0.000 1.015 386 T CA 0.445 62.599 62.100 0.089 0.000 0.908 386 T CB 0.345 69.231 68.868 0.029 0.000 1.054 386 T HN 0.406 nan 8.240 nan 0.000 0.567 387 I N 0.289 120.967 120.570 0.180 0.000 2.530 387 I HA -0.108 4.063 4.170 0.001 0.000 0.257 387 I C 1.084 177.289 176.117 0.146 0.000 1.179 387 I CA 0.959 62.351 61.300 0.153 0.000 1.440 387 I CB 0.096 38.191 38.000 0.159 0.000 1.087 387 I HN 0.394 nan 8.210 nan 0.000 0.440 388 c N 0.251 118.943 118.600 0.155 0.000 2.668 388 c HA 0.304 4.875 4.570 0.001 0.000 0.301 388 c C 0.835 174.970 174.090 0.075 0.000 1.351 388 c CA -0.367 56.027 56.329 0.109 0.000 1.757 388 c CB -1.245 41.319 42.510 0.091 0.000 2.179 388 c HN 0.261 nan 8.230 nan 0.000 0.586 389 S N 2.425 118.161 115.700 0.060 0.000 2.505 389 S HA 0.221 4.692 4.470 0.001 0.000 0.280 389 S C -1.706 172.888 174.600 -0.010 0.000 1.197 389 S CA -0.447 57.762 58.200 0.016 0.000 1.138 389 S CB 0.910 64.109 63.200 -0.002 0.000 1.010 389 S HN 0.268 nan 8.310 nan 0.000 0.480 390 P HA -0.143 nan 4.420 nan 0.000 0.218 390 P C 1.190 178.420 177.300 -0.118 0.000 1.146 390 P CA 1.014 64.123 63.100 0.015 0.000 0.813 390 P CB 0.243 32.013 31.700 0.116 0.000 0.778 391 E N -0.791 119.179 120.200 -0.383 0.000 2.153 391 E HA -0.136 4.214 4.350 0.001 0.000 0.194 391 E C 1.216 177.692 176.600 -0.207 0.000 0.988 391 E CA 0.814 56.878 56.400 -0.561 0.000 0.811 391 E CB -0.003 29.389 29.700 -0.514 0.000 0.746 391 E HN 0.167 nan 8.360 nan 0.000 0.466 392 R N -0.135 120.299 120.500 -0.110 0.000 2.565 392 R HA 0.156 4.496 4.340 0.001 0.000 0.347 392 R C 0.137 176.439 176.300 0.003 0.000 1.010 392 R CA 0.010 56.085 56.100 -0.042 0.000 1.126 392 R CB 0.831 31.110 30.300 -0.035 0.000 1.331 392 R HN -0.153 nan 8.270 nan 0.000 0.552 393 S N 1.550 117.261 115.700 0.017 0.000 2.955 393 S HA 0.310 4.781 4.470 0.001 0.000 0.294 393 S C -0.143 174.504 174.600 0.079 0.000 1.198 393 S CA -0.427 57.808 58.200 0.058 0.000 1.008 393 S CB -0.707 62.538 63.200 0.075 0.000 1.279 393 S HN 0.409 nan 8.310 nan 0.000 0.508 394 c N 1.704 120.359 118.600 0.091 0.000 3.284 394 c HA 0.966 5.536 4.570 0.001 0.000 0.338 394 c C -0.466 173.729 174.090 0.174 0.000 1.237 394 c CA -0.932 55.490 56.329 0.156 0.000 1.276 394 c CB 0.587 43.157 42.510 0.100 0.000 1.601 394 c HN 0.858 nan 8.230 nan 0.000 0.494 395 A N 0.839 123.795 122.820 0.227 0.000 2.594 395 A HA 0.966 5.287 4.320 0.001 0.000 0.295 395 A C -0.827 176.747 177.584 -0.016 0.000 1.071 395 A CA -0.128 51.969 52.037 0.100 0.000 0.685 395 A CB 1.358 20.387 19.000 0.048 0.000 1.285 395 A HN 2.467 nan 8.150 nan 0.000 0.405 396 V N -0.330 119.534 119.914 -0.083 0.000 2.604 396 V HA 0.844 4.964 4.120 0.001 0.000 0.305 396 V C -0.757 175.213 176.094 -0.206 0.000 1.043 396 V CA -0.722 61.444 62.300 -0.223 0.000 0.888 396 V CB 1.413 33.141 31.823 -0.158 0.000 0.995 396 V HN 0.673 nan 8.190 nan 0.000 0.429 397 I N 2.814 123.195 120.570 -0.315 0.000 2.498 397 I HA 0.513 4.684 4.170 0.001 0.000 0.290 397 I C -0.076 175.983 176.117 -0.098 0.000 1.032 397 I CA -0.293 60.870 61.300 -0.229 0.000 1.073 397 I CB 2.068 39.803 38.000 -0.441 0.000 1.251 397 I HN 0.945 nan 8.210 nan 0.000 0.426 398 E N 4.261 124.457 120.200 -0.007 0.000 2.152 398 E HA 0.088 4.439 4.350 0.001 0.000 0.285 398 E C -0.782 175.894 176.600 0.126 0.000 1.043 398 E CA -0.460 55.968 56.400 0.046 0.000 0.839 398 E CB 0.899 30.621 29.700 0.036 0.000 1.069 398 E HN 0.489 nan 8.360 nan 0.000 0.399 399 D N 4.166 124.674 120.400 0.180 0.000 2.374 399 D HA -0.043 4.598 4.640 0.001 0.000 0.240 399 D C 0.464 176.878 176.300 0.189 0.000 1.229 399 D CA -0.257 53.896 54.000 0.256 0.000 0.895 399 D CB 0.673 41.677 40.800 0.341 0.000 1.046 399 D HN 0.481 nan 8.370 nan 0.000 0.498 400 D N 2.847 123.352 120.400 0.176 0.000 2.355 400 D HA 0.039 4.680 4.640 0.001 0.000 0.218 400 D C 1.484 177.844 176.300 0.100 0.000 1.004 400 D CA 0.615 54.689 54.000 0.124 0.000 0.880 400 D CB 0.060 40.945 40.800 0.142 0.000 0.911 400 D HN 0.609 nan 8.370 nan 0.000 0.528 401 G N 0.666 109.566 108.800 0.167 0.000 2.299 401 G HA2 -0.342 3.619 3.960 0.001 0.000 0.237 401 G HA3 -0.342 3.619 3.960 0.001 0.000 0.237 401 G C 0.656 175.640 174.900 0.140 0.000 1.027 401 G CA 0.589 45.786 45.100 0.162 0.000 0.619 401 G HN 0.463 nan 8.290 nan 0.000 0.513 402 L N -0.933 120.318 121.223 0.047 0.000 2.488 402 L HA 0.532 4.873 4.340 0.001 0.000 0.186 402 L C 2.094 178.967 176.870 0.005 0.000 1.124 402 L CA 1.536 56.342 54.840 -0.057 0.000 0.838 402 L CB -0.422 41.457 42.059 -0.300 0.000 1.107 402 L HN 0.162 nan 8.230 nan 0.000 0.494 403 H N 0.317 119.480 119.070 0.155 0.000 2.556 403 H HA 0.277 4.834 4.556 0.001 0.000 0.268 403 H C 1.998 177.464 175.328 0.230 0.000 0.996 403 H CA 0.685 56.851 56.048 0.196 0.000 1.157 403 H CB -0.127 29.695 29.762 0.100 0.000 1.355 403 H HN 0.529 nan 8.280 nan 0.000 0.597 404 A N 1.265 124.247 122.820 0.270 0.000 1.940 404 A HA -0.158 4.162 4.320 0.001 0.000 0.219 404 A C 2.690 180.367 177.584 0.154 0.000 1.176 404 A CA 1.657 53.828 52.037 0.223 0.000 0.631 404 A CB -0.643 18.492 19.000 0.225 0.000 0.814 404 A HN 0.426 nan 8.150 nan 0.000 0.446 405 A N -1.190 121.651 122.820 0.036 0.000 1.933 405 A HA 0.031 4.352 4.320 0.001 0.000 0.218 405 A C 1.936 179.405 177.584 -0.191 0.000 1.175 405 A CA 1.443 53.391 52.037 -0.149 0.000 0.628 405 A CB -0.724 18.064 19.000 -0.353 0.000 0.814 405 A HN 0.492 nan 8.150 nan 0.000 0.444 406 F N 0.472 120.448 119.950 0.045 0.000 2.186 406 F HA -0.099 4.429 4.527 0.002 0.000 0.299 406 F C 2.706 178.533 175.800 0.045 0.000 1.090 406 F CA 1.644 59.651 58.000 0.011 0.000 1.307 406 F CB -0.866 38.123 39.000 -0.019 0.000 1.019 406 F HN 0.109 nan 8.300 nan 0.000 0.489 407 T N -0.221 114.465 114.554 0.220 0.000 2.746 407 T HA -0.146 4.205 4.350 0.001 0.000 0.267 407 T C 2.260 177.058 174.700 0.163 0.000 1.039 407 T CA 1.310 63.501 62.100 0.151 0.000 1.142 407 T CB -0.626 68.310 68.868 0.114 0.000 0.866 407 T HN 0.017 nan 8.240 nan 0.000 0.444 408 V N 1.893 121.889 119.914 0.137 0.000 2.252 408 V HA -0.251 3.870 4.120 0.001 0.000 0.249 408 V C 2.926 179.139 176.094 0.198 0.000 1.056 408 V CA 1.963 64.340 62.300 0.129 0.000 1.022 408 V CB -1.300 30.608 31.823 0.142 0.000 0.641 408 V HN 0.559 nan 8.190 nan 0.000 0.445 409 A N -0.790 122.161 122.820 0.219 0.000 1.908 409 A HA -0.329 3.992 4.320 0.001 0.000 0.218 409 A C 2.090 179.899 177.584 0.375 0.000 1.181 409 A CA 2.485 54.739 52.037 0.363 0.000 0.627 409 A CB -0.933 18.158 19.000 0.152 0.000 0.818 409 A HN 0.798 nan 8.150 nan 0.000 0.445 410 H N -0.314 118.850 119.070 0.157 0.000 2.321 410 H HA -0.110 4.447 4.556 0.001 0.000 0.300 410 H C 1.987 177.351 175.328 0.060 0.000 1.087 410 H CA 1.962 58.065 56.048 0.091 0.000 1.319 410 H CB 0.101 29.894 29.762 0.052 0.000 1.379 410 H HN 0.407 nan 8.280 nan 0.000 0.501 411 E N 0.442 120.798 120.200 0.260 0.000 2.106 411 E HA -0.117 4.234 4.350 0.001 0.000 0.192 411 E C 2.550 179.232 176.600 0.136 0.000 0.984 411 E CA 0.966 57.502 56.400 0.227 0.000 0.806 411 E CB -0.187 29.629 29.700 0.194 0.000 0.750 411 E HN 0.625 nan 8.360 nan 0.000 0.458 412 I N 1.097 121.752 120.570 0.142 0.000 2.264 412 I HA -0.201 3.970 4.170 0.001 0.000 0.248 412 I C 2.453 178.615 176.117 0.075 0.000 1.111 412 I CA 1.252 62.609 61.300 0.096 0.000 1.382 412 I CB -0.595 37.444 38.000 0.064 0.000 1.060 412 I HN 0.114 nan 8.210 nan 0.000 0.418 413 G N 0.201 109.078 108.800 0.130 0.000 2.446 413 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 413 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 413 G C 1.505 176.298 174.900 -0.178 0.000 1.168 413 G CA 0.772 45.860 45.100 -0.021 0.000 0.771 413 G HN 0.343 nan 8.290 nan 0.000 0.551 414 H N 0.621 119.615 119.070 -0.127 0.000 2.319 414 H HA -0.023 4.534 4.556 0.001 0.000 0.297 414 H C 2.796 178.020 175.328 -0.174 0.000 1.097 414 H CA 1.285 57.237 56.048 -0.160 0.000 1.285 414 H CB -0.589 29.110 29.762 -0.106 0.000 1.368 414 H HN 0.265 nan 8.280 nan 0.000 0.495 415 L N 0.331 121.560 121.223 0.011 0.000 2.127 415 L HA -0.184 4.156 4.340 0.001 0.000 0.211 415 L C 2.097 178.854 176.870 -0.188 0.000 1.089 415 L CA 0.808 55.627 54.840 -0.035 0.000 0.757 415 L CB -0.419 41.649 42.059 0.015 0.000 0.899 415 L HN 0.143 nan 8.230 nan 0.000 0.434 416 L N -0.155 120.872 121.223 -0.326 0.000 2.645 416 L HA 0.111 4.451 4.340 0.001 0.000 0.235 416 L C 1.336 177.369 176.870 -1.394 0.000 1.150 416 L CA 0.507 54.905 54.840 -0.737 0.000 0.911 416 L CB -0.423 41.407 42.059 -0.383 0.000 1.077 416 L HN 0.473 nan 8.230 nan 0.000 0.438 417 G N -0.172 108.086 108.800 -0.903 0.000 2.141 417 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 417 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 417 G C 0.128 174.831 174.900 -0.327 0.000 0.984 417 G CA -0.443 44.265 45.100 -0.652 0.000 0.660 417 G HN 0.211 nan 8.290 nan 0.000 0.525 418 L N 1.641 122.705 121.223 -0.265 0.000 2.331 418 L HA 0.548 4.888 4.340 0.001 0.000 0.278 418 L C 0.895 177.714 176.870 -0.085 0.000 1.106 418 L CA -0.480 54.261 54.840 -0.166 0.000 0.824 418 L CB 1.411 43.356 42.059 -0.189 0.000 1.142 418 L HN 0.139 nan 8.230 nan 0.000 0.443 419 S N 0.300 115.949 115.700 -0.086 0.000 2.669 419 S HA 0.296 4.767 4.470 0.001 0.000 0.270 419 S C -0.229 174.430 174.600 0.098 0.000 1.225 419 S CA -0.648 57.520 58.200 -0.053 0.000 0.991 419 S CB 0.537 63.668 63.200 -0.114 0.000 0.987 419 S HN 0.479 nan 8.310 nan 0.000 0.552 420 H N 0.949 120.117 119.070 0.165 0.000 2.848 420 H HA 0.037 4.593 4.556 0.001 0.000 0.341 420 H C 0.473 175.892 175.328 0.151 0.000 1.060 420 H CA -0.479 55.666 56.048 0.162 0.000 1.444 420 H CB 0.506 30.382 29.762 0.189 0.000 1.446 420 H HN 0.568 nan 8.280 nan 0.000 0.583 421 D N 1.786 122.336 120.400 0.250 0.000 2.221 421 D HA -0.149 4.492 4.640 0.001 0.000 0.204 421 D C 1.147 177.543 176.300 0.159 0.000 0.982 421 D CA 1.230 55.332 54.000 0.169 0.000 0.857 421 D CB -0.088 40.774 40.800 0.103 0.000 0.934 421 D HN 0.696 nan 8.370 nan 0.000 0.475 422 D N 0.022 120.517 120.400 0.158 0.000 2.328 422 D HA -0.041 4.600 4.640 0.001 0.000 0.221 422 D C 0.487 176.881 176.300 0.157 0.000 1.072 422 D CA -0.114 53.961 54.000 0.125 0.000 0.850 422 D CB -0.402 40.441 40.800 0.071 0.000 0.922 422 D HN -0.010 nan 8.370 nan 0.000 0.516 423 S N -0.419 115.412 115.700 0.219 0.000 2.600 423 S HA 0.116 4.587 4.470 0.001 0.000 0.265 423 S C 1.151 175.864 174.600 0.189 0.000 1.325 423 S CA -0.709 57.620 58.200 0.215 0.000 1.002 423 S CB 2.334 65.685 63.200 0.253 0.000 0.921 423 S HN 0.067 nan 8.310 nan 0.000 0.554 424 K N 0.109 120.606 120.400 0.162 0.000 2.103 424 K HA -0.145 4.176 4.320 0.001 0.000 0.207 424 K C 1.800 178.495 176.600 0.158 0.000 1.048 424 K CA 1.455 57.820 56.287 0.130 0.000 0.930 424 K CB -0.385 32.177 32.500 0.103 0.000 0.716 424 K HN 0.699 nan 8.250 nan 0.000 0.444 425 F N 1.063 121.057 119.950 0.073 0.000 2.046 425 F HA -0.335 4.193 4.527 0.001 0.000 0.297 425 F C 2.174 178.058 175.800 0.139 0.000 1.123 425 F CA 1.814 59.865 58.000 0.086 0.000 1.199 425 F CB -0.591 38.463 39.000 0.089 0.000 0.972 425 F HN 0.079 nan 8.300 nan 0.000 0.474 426 c N 0.596 119.397 118.600 0.335 0.000 2.446 426 c HA -0.117 4.454 4.570 0.001 0.000 0.277 426 c C 2.662 176.874 174.090 0.204 0.000 1.275 426 c CA 1.240 57.760 56.329 0.318 0.000 1.727 426 c CB -1.155 41.556 42.510 0.334 0.000 2.010 426 c HN 0.555 nan 8.230 nan 0.000 0.486 427 E N 0.574 120.852 120.200 0.130 0.000 2.047 427 E HA -0.172 4.179 4.350 0.001 0.000 0.191 427 E C 2.105 178.714 176.600 0.014 0.000 0.987 427 E CA 1.018 57.467 56.400 0.082 0.000 0.799 427 E CB -0.197 29.546 29.700 0.071 0.000 0.752 427 E HN 0.674 nan 8.360 nan 0.000 0.449 428 E N 0.061 120.239 120.200 -0.036 0.000 2.152 428 E HA -0.090 4.261 4.350 0.001 0.000 0.192 428 E C 1.997 178.475 176.600 -0.203 0.000 0.983 428 E CA 1.158 57.502 56.400 -0.094 0.000 0.818 428 E CB 0.065 29.716 29.700 -0.081 0.000 0.758 428 E HN 0.191 nan 8.360 nan 0.000 0.467 429 T N 0.099 114.444 114.554 -0.349 0.000 2.896 429 T HA -0.028 4.323 4.350 0.001 0.000 0.263 429 T C 1.051 175.261 174.700 -0.817 0.000 1.050 429 T CA 0.868 62.543 62.100 -0.707 0.000 1.140 429 T CB -0.039 68.142 68.868 -1.145 0.000 0.877 429 T HN 0.099 nan 8.240 nan 0.000 0.457 430 F N 0.480 120.373 119.950 -0.095 0.000 2.729 430 F HA 0.497 5.024 4.527 0.001 0.000 0.315 430 F C 1.589 177.376 175.800 -0.022 0.000 1.102 430 F CA -0.265 57.707 58.000 -0.046 0.000 1.204 430 F CB 0.362 39.346 39.000 -0.027 0.000 1.052 430 F HN 0.338 nan 8.300 nan 0.000 0.551 431 G N 0.797 109.642 108.800 0.075 0.000 2.525 431 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 431 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 431 G C 0.036 174.977 174.900 0.067 0.000 1.238 431 G CA -0.424 44.708 45.100 0.052 0.000 0.926 431 G HN 0.654 nan 8.290 nan 0.000 0.574 432 S N 0.010 115.741 115.700 0.052 0.000 2.670 432 S HA 0.377 4.848 4.470 0.001 0.000 0.308 432 S C 0.717 175.349 174.600 0.055 0.000 1.232 432 S CA 1.156 59.383 58.200 0.044 0.000 1.126 432 S CB 0.628 63.847 63.200 0.032 0.000 0.897 432 S HN 2.092 nan 8.310 nan 0.000 0.508 433 T N 2.855 117.441 114.554 0.055 0.000 2.891 433 T HA -0.023 4.328 4.350 0.001 0.000 0.296 433 T C 0.033 174.758 174.700 0.041 0.000 1.025 433 T CA 0.226 62.362 62.100 0.060 0.000 1.149 433 T CB -0.163 68.739 68.868 0.056 0.000 1.007 433 T HN 0.770 nan 8.240 nan 0.000 0.528 434 E N 4.375 124.599 120.200 0.041 0.000 2.130 434 E HA 0.164 4.515 4.350 0.001 0.000 0.284 434 E C -0.263 176.340 176.600 0.004 0.000 1.018 434 E CA -0.700 55.712 56.400 0.019 0.000 0.817 434 E CB 0.599 30.309 29.700 0.016 0.000 1.078 434 E HN 0.666 nan 8.360 nan 0.000 0.396 435 D N 2.654 123.047 120.400 -0.011 0.000 2.312 435 D HA 0.111 4.752 4.640 0.001 0.000 0.248 435 D C 0.086 176.355 176.300 -0.052 0.000 1.086 435 D CA -0.280 53.702 54.000 -0.030 0.000 0.948 435 D CB 1.036 41.817 40.800 -0.031 0.000 1.162 435 D HN 0.360 nan 8.370 nan 0.000 0.446 436 K N -0.099 120.255 120.400 -0.076 0.000 3.117 436 K HA -0.161 4.159 4.320 0.001 0.000 0.269 436 K C -0.344 176.177 176.600 -0.132 0.000 1.098 436 K CA 0.609 56.830 56.287 -0.110 0.000 0.785 436 K CB -0.541 31.897 32.500 -0.103 0.000 1.242 436 K HN 0.281 nan 8.250 nan 0.000 0.491 437 R N 0.053 120.485 120.500 -0.114 0.000 2.832 437 R HA 0.333 4.674 4.340 0.001 0.000 0.271 437 R C 1.305 177.521 176.300 -0.140 0.000 0.996 437 R CA -0.902 55.115 56.100 -0.139 0.000 0.977 437 R CB 0.449 30.713 30.300 -0.060 0.000 1.168 437 R HN -0.015 nan 8.270 nan 0.000 0.482 438 L N 0.872 121.943 121.223 -0.254 0.000 2.191 438 L HA -0.091 4.249 4.340 0.001 0.000 0.212 438 L C 1.455 178.374 176.870 0.081 0.000 1.103 438 L CA 1.187 55.897 54.840 -0.216 0.000 0.769 438 L CB -0.106 41.549 42.059 -0.674 0.000 0.908 438 L HN 0.369 nan 8.230 nan 0.000 0.438 439 M N -0.933 118.727 119.600 0.101 0.000 2.494 439 M HA 0.099 4.580 4.480 0.001 0.000 0.232 439 M C 0.969 177.391 176.300 0.204 0.000 1.137 439 M CA 0.115 55.500 55.300 0.141 0.000 1.012 439 M CB -0.824 31.829 32.600 0.088 0.000 1.567 439 M HN 0.006 nan 8.290 nan 0.000 0.486 440 S N 0.870 116.630 115.700 0.100 0.000 2.568 440 S HA 0.042 4.513 4.470 0.001 0.000 0.282 440 S C 1.505 176.031 174.600 -0.122 0.000 1.338 440 S CA 0.392 58.597 58.200 0.007 0.000 1.045 440 S CB 0.676 63.846 63.200 -0.049 0.000 0.873 440 S HN 0.585 nan 8.310 nan 0.000 0.516 441 S N 4.150 119.662 115.700 -0.313 0.000 2.447 441 S HA 0.081 4.552 4.470 0.001 0.000 0.233 441 S C 0.485 174.889 174.600 -0.326 0.000 1.006 441 S CA 0.416 58.240 58.200 -0.626 0.000 0.957 441 S CB -0.542 62.389 63.200 -0.449 0.000 0.773 441 S HN 0.655 nan 8.310 nan 0.000 0.507 442 I N 2.140 122.579 120.570 -0.218 0.000 2.362 442 I HA 0.310 4.481 4.170 0.001 0.000 0.289 442 I C 0.028 176.019 176.117 -0.210 0.000 0.994 442 I CA -0.848 60.342 61.300 -0.184 0.000 1.158 442 I CB 1.727 39.651 38.000 -0.126 0.000 1.315 442 I HN 0.163 nan 8.210 nan 0.000 0.451 443 L N 5.959 127.027 121.223 -0.258 0.000 2.771 443 L HA -0.078 4.263 4.340 0.001 0.000 0.278 443 L C 0.276 176.981 176.870 -0.276 0.000 1.175 443 L CA 1.184 55.831 54.840 -0.322 0.000 0.973 443 L CB 0.063 41.867 42.059 -0.425 0.000 1.286 443 L HN 0.770 nan 8.230 nan 0.000 0.481 444 T N 2.550 116.944 114.554 -0.267 0.000 2.916 444 T HA 0.439 4.790 4.350 0.001 0.000 0.292 444 T C -0.103 174.432 174.700 -0.275 0.000 1.064 444 T CA -0.183 61.784 62.100 -0.222 0.000 1.011 444 T CB 1.585 70.348 68.868 -0.175 0.000 1.152 444 T HN 0.714 nan 8.240 nan 0.000 0.510 445 S N 3.279 118.845 115.700 -0.224 0.000 2.572 445 S HA 0.482 4.953 4.470 0.001 0.000 0.279 445 S C -0.079 174.369 174.600 -0.254 0.000 1.341 445 S CA -0.705 57.345 58.200 -0.251 0.000 1.043 445 S CB -0.010 63.092 63.200 -0.164 0.000 0.887 445 S HN 0.577 nan 8.310 nan 0.000 0.516 446 I N 2.126 122.517 120.570 -0.298 0.000 2.441 446 I HA 0.327 4.498 4.170 0.001 0.000 0.295 446 I C 0.077 176.088 176.117 -0.176 0.000 0.994 446 I CA -0.797 60.353 61.300 -0.249 0.000 1.144 446 I CB 1.586 39.424 38.000 -0.270 0.000 1.314 446 I HN 0.779 nan 8.210 nan 0.000 0.445 447 D N 5.168 125.468 120.400 -0.166 0.000 2.359 447 D HA 0.228 4.869 4.640 0.001 0.000 0.250 447 D C 0.992 177.190 176.300 -0.169 0.000 1.264 447 D CA -0.036 53.883 54.000 -0.135 0.000 0.911 447 D CB 1.290 42.022 40.800 -0.115 0.000 1.056 447 D HN 0.645 nan 8.370 nan 0.000 0.499 448 A N 3.131 125.883 122.820 -0.113 0.000 2.131 448 A HA -0.163 4.158 4.320 0.001 0.000 0.220 448 A C 2.017 179.532 177.584 -0.116 0.000 1.158 448 A CA 1.616 53.591 52.037 -0.104 0.000 0.665 448 A CB -0.205 18.787 19.000 -0.014 0.000 0.795 448 A HN 0.524 nan 8.150 nan 0.000 0.460 449 S N -1.710 113.949 115.700 -0.069 0.000 2.558 449 S HA 0.137 4.608 4.470 0.001 0.000 0.217 449 S C 0.671 175.245 174.600 -0.043 0.000 0.975 449 S CA 0.477 58.713 58.200 0.061 0.000 0.912 449 S CB -0.086 63.154 63.200 0.068 0.000 0.776 449 S HN 0.416 nan 8.310 nan 0.000 0.526 450 K N 1.000 121.235 120.400 -0.274 0.000 2.956 450 K HA 0.276 4.597 4.320 0.001 0.000 0.239 450 K C -2.899 173.490 176.600 -0.351 0.000 1.253 450 K CA -1.146 54.976 56.287 -0.276 0.000 0.963 450 K CB 1.299 33.765 32.500 -0.057 0.000 1.297 450 K HN 0.032 nan 8.250 nan 0.000 0.566 451 P HA -0.050 nan 4.420 nan 0.000 0.229 451 P C -0.720 176.158 177.300 -0.703 0.000 1.160 451 P CA 0.735 63.434 63.100 -0.669 0.000 0.777 451 P CB 0.144 31.298 31.700 -0.911 0.000 0.814 452 W N 0.255 121.459 121.300 -0.160 0.000 2.632 452 W HA 0.412 5.072 4.660 0.001 0.000 0.328 452 W C 0.652 177.117 176.519 -0.090 0.000 1.044 452 W CA -0.769 56.505 57.345 -0.119 0.000 1.225 452 W CB 0.974 30.369 29.460 -0.108 0.000 1.396 452 W HN -0.289 nan 8.180 nan 0.000 0.499 453 S N 1.309 117.110 115.700 0.168 0.000 2.624 453 S HA 0.175 4.646 4.470 0.001 0.000 0.263 453 S C 1.237 175.829 174.600 -0.014 0.000 1.287 453 S CA -0.431 57.799 58.200 0.050 0.000 0.990 453 S CB 1.528 64.742 63.200 0.023 0.000 0.950 453 S HN 0.525 nan 8.310 nan 0.000 0.561 454 K N 0.374 120.725 120.400 -0.081 0.000 2.057 454 K HA -0.090 4.231 4.320 0.001 0.000 0.207 454 K C 2.287 178.578 176.600 -0.514 0.000 1.049 454 K CA 1.828 57.998 56.287 -0.196 0.000 0.931 454 K CB -1.309 31.113 32.500 -0.129 0.000 0.714 454 K HN 0.727 nan 8.250 nan 0.000 0.440 455 c N 0.316 118.568 118.600 -0.580 0.000 2.413 455 c HA -0.136 4.434 4.570 0.001 0.000 0.276 455 c C 2.480 176.348 174.090 -0.371 0.000 1.248 455 c CA 1.866 57.702 56.329 -0.822 0.000 1.742 455 c CB -1.218 41.156 42.510 -0.226 0.000 2.017 455 c HN 0.619 nan 8.230 nan 0.000 0.481 456 T N 0.711 115.172 114.554 -0.156 0.000 2.674 456 T HA -0.165 4.186 4.350 0.001 0.000 0.265 456 T C 2.037 176.655 174.700 -0.137 0.000 1.039 456 T CA 2.396 64.444 62.100 -0.087 0.000 1.150 456 T CB -0.479 68.409 68.868 0.034 0.000 0.864 456 T HN 0.845 nan 8.240 nan 0.000 0.427 457 S N 1.915 117.536 115.700 -0.132 0.000 2.382 457 S HA 0.006 4.477 4.470 0.001 0.000 0.228 457 S C 2.421 176.978 174.600 -0.072 0.000 1.027 457 S CA 1.034 59.170 58.200 -0.106 0.000 0.991 457 S CB -0.674 62.491 63.200 -0.057 0.000 0.823 457 S HN 0.496 nan 8.310 nan 0.000 0.469 458 A N 1.786 124.533 122.820 -0.122 0.000 1.902 458 A HA -0.021 4.300 4.320 0.001 0.000 0.217 458 A C 2.427 180.068 177.584 0.094 0.000 1.181 458 A CA 2.040 54.072 52.037 -0.010 0.000 0.623 458 A CB -1.585 17.402 19.000 -0.022 0.000 0.818 458 A HN 0.564 nan 8.150 nan 0.000 0.443 459 T N -0.230 114.365 114.554 0.068 0.000 2.777 459 T HA -0.028 4.323 4.350 0.001 0.000 0.266 459 T C 1.829 176.609 174.700 0.133 0.000 1.040 459 T CA 1.247 63.452 62.100 0.174 0.000 1.141 459 T CB -0.269 68.708 68.868 0.182 0.000 0.868 459 T HN 0.417 nan 8.240 nan 0.000 0.444 460 I N 0.841 121.433 120.570 0.036 0.000 2.353 460 I HA -0.177 3.993 4.170 0.001 0.000 0.248 460 I C 2.363 178.564 176.117 0.140 0.000 1.119 460 I CA 1.078 62.406 61.300 0.046 0.000 1.417 460 I CB -0.167 37.779 38.000 -0.089 0.000 1.078 460 I HN 0.228 nan 8.210 nan 0.000 0.421 461 T N 0.645 115.255 114.554 0.093 0.000 2.684 461 T HA -0.220 4.130 4.350 0.001 0.000 0.267 461 T C 1.625 176.402 174.700 0.128 0.000 1.036 461 T CA 1.724 63.882 62.100 0.097 0.000 1.148 461 T CB -0.264 68.646 68.868 0.071 0.000 0.863 461 T HN 0.478 nan 8.240 nan 0.000 0.436 462 E N 0.114 120.412 120.200 0.163 0.000 2.072 462 E HA -0.086 4.265 4.350 0.001 0.000 0.191 462 E C 1.925 178.647 176.600 0.204 0.000 0.985 462 E CA 0.836 57.339 56.400 0.170 0.000 0.801 462 E CB -0.299 29.524 29.700 0.206 0.000 0.750 462 E HN 0.473 nan 8.360 nan 0.000 0.452 463 F N 1.764 121.779 119.950 0.108 0.000 2.095 463 F HA -0.212 4.316 4.527 0.001 0.000 0.298 463 F C 1.968 177.830 175.800 0.104 0.000 1.104 463 F CA 1.435 59.526 58.000 0.153 0.000 1.232 463 F CB -0.103 38.960 39.000 0.104 0.000 0.987 463 F HN -0.098 nan 8.300 nan 0.000 0.475 464 L N -0.360 120.972 121.223 0.183 0.000 2.056 464 L HA -0.187 4.154 4.340 0.001 0.000 0.207 464 L C 2.141 178.982 176.870 -0.048 0.000 1.078 464 L CA 1.300 56.165 54.840 0.042 0.000 0.749 464 L CB -0.897 41.227 42.059 0.108 0.000 0.901 464 L HN 0.043 nan 8.230 nan 0.000 0.433 465 D N 0.186 120.581 120.400 -0.008 0.000 2.149 465 D HA -0.180 4.461 4.640 0.001 0.000 0.198 465 D C 1.588 177.825 176.300 -0.106 0.000 0.990 465 D CA 1.173 55.152 54.000 -0.035 0.000 0.839 465 D CB -0.210 40.593 40.800 0.004 0.000 0.948 465 D HN 0.252 nan 8.370 nan 0.000 0.460 466 D N -0.832 119.473 120.400 -0.159 0.000 2.371 466 D HA 0.073 4.714 4.640 0.001 0.000 0.221 466 D C 1.496 177.460 176.300 -0.560 0.000 0.986 466 D CA 0.963 54.776 54.000 -0.312 0.000 0.899 466 D CB 0.180 40.812 40.800 -0.279 0.000 0.902 466 D HN 0.314 nan 8.370 nan 0.000 0.530 467 G N 0.146 108.677 108.800 -0.448 0.000 2.141 467 G HA2 -0.315 3.646 3.960 0.001 0.000 0.231 467 G HA3 -0.315 3.646 3.960 0.001 0.000 0.231 467 G C 0.664 175.294 174.900 -0.450 0.000 0.984 467 G CA 0.199 45.067 45.100 -0.387 0.000 0.660 467 G HN 0.482 nan 8.290 nan 0.000 0.525 468 H N -0.208 118.549 119.070 -0.522 0.000 2.551 468 H HA 0.348 4.905 4.556 0.002 0.000 0.266 468 H C 2.243 177.252 175.328 -0.532 0.000 0.977 468 H CA 0.794 56.395 56.048 -0.744 0.000 1.163 468 H CB 0.640 29.495 29.762 -1.512 0.000 1.381 468 H HN 0.404 nan 8.280 nan 0.000 0.581 469 G N -0.692 107.975 108.800 -0.223 0.000 3.993 469 G HA2 -0.016 3.945 3.960 0.001 0.000 0.294 469 G HA3 -0.016 3.945 3.960 0.001 0.000 0.294 469 G C 0.409 175.319 174.900 0.018 0.000 1.043 469 G CA -0.391 44.742 45.100 0.054 0.000 0.839 469 G HN 0.366 nan 8.290 nan 0.000 0.516 470 N N 0.060 118.740 118.700 -0.033 0.000 2.459 470 N HA -0.085 4.656 4.740 0.001 0.000 0.181 470 N C 2.267 177.777 175.510 0.001 0.000 1.046 470 N CA 0.997 54.033 53.050 -0.025 0.000 0.904 470 N CB -0.002 38.453 38.487 -0.054 0.000 0.964 470 N HN 0.520 nan 8.380 nan 0.000 0.444 471 c N -0.272 118.342 118.600 0.023 0.000 2.511 471 c HA 0.163 4.734 4.570 0.001 0.000 0.277 471 c C 1.673 175.799 174.090 0.059 0.000 1.451 471 c CA -0.313 56.042 56.329 0.042 0.000 1.735 471 c CB -1.533 41.022 42.510 0.076 0.000 1.704 471 c HN 0.324 nan 8.230 nan 0.000 0.571 472 L N -0.075 121.182 121.223 0.056 0.000 2.628 472 L HA 0.255 4.595 4.340 0.001 0.000 0.229 472 L C 2.111 179.007 176.870 0.043 0.000 1.137 472 L CA 0.079 54.955 54.840 0.059 0.000 0.909 472 L CB -0.296 41.804 42.059 0.067 0.000 1.137 472 L HN 0.316 nan 8.230 nan 0.000 0.470 473 L N 0.012 121.251 121.223 0.027 0.000 2.313 473 L HA -0.030 4.311 4.340 0.001 0.000 0.214 473 L C 0.772 177.649 176.870 0.013 0.000 1.119 473 L CA 0.341 55.190 54.840 0.015 0.000 0.809 473 L CB -0.177 41.882 42.059 -0.000 0.000 0.933 473 L HN 0.398 nan 8.230 nan 0.000 0.449 474 D N 1.048 121.458 120.400 0.017 0.000 2.339 474 D HA 0.050 4.690 4.640 0.001 0.000 0.256 474 D C 0.425 176.742 176.300 0.029 0.000 1.214 474 D CA 0.016 54.026 54.000 0.016 0.000 0.877 474 D CB 1.522 42.330 40.800 0.012 0.000 1.111 474 D HN 0.197 nan 8.370 nan 0.000 0.478 475 L N 2.332 123.569 121.223 0.022 0.000 2.910 475 L HA 0.148 4.489 4.340 0.001 0.000 0.252 475 L C -0.970 175.917 176.870 0.029 0.000 1.195 475 L CA -0.792 54.065 54.840 0.029 0.000 1.003 475 L CB -0.012 42.058 42.059 0.018 0.000 1.328 475 L HN 0.295 nan 8.230 nan 0.000 0.540 476 P HA -0.109 nan 4.420 nan 0.000 0.225 476 P C 0.746 178.065 177.300 0.032 0.000 1.156 476 P CA 0.539 63.654 63.100 0.025 0.000 0.787 476 P CB 0.171 31.883 31.700 0.020 0.000 0.802 477 R N 1.980 122.505 120.500 0.042 0.000 2.543 477 R HA 0.108 4.449 4.340 0.001 0.000 0.277 477 R C 0.570 176.896 176.300 0.043 0.000 1.074 477 R CA -0.345 55.782 56.100 0.046 0.000 1.076 477 R CB 0.464 30.799 30.300 0.058 0.000 0.993 477 R HN 0.073 nan 8.270 nan 0.000 0.459 478 K N 3.861 124.285 120.400 0.040 0.000 2.350 478 K HA 0.027 4.348 4.320 0.001 0.000 0.279 478 K C -0.430 176.193 176.600 0.039 0.000 1.027 478 K CA -0.455 55.855 56.287 0.038 0.000 0.969 478 K CB 0.679 33.199 32.500 0.033 0.000 0.954 478 K HN 0.590 nan 8.250 nan 0.000 0.474 479 Q N 1.865 121.691 119.800 0.043 0.000 2.474 479 Q HA 0.123 4.464 4.340 0.001 0.000 0.256 479 Q C -0.209 175.808 176.000 0.028 0.000 1.048 479 Q CA -0.536 55.291 55.803 0.039 0.000 0.922 479 Q CB 0.467 29.234 28.738 0.048 0.000 1.288 479 Q HN 0.658 nan 8.270 nan 0.000 0.484 480 I N 0.000 120.582 120.570 0.020 0.000 2.984 480 I HA 0.000 4.171 4.170 0.001 0.000 0.288 480 I CA 0.000 61.303 61.300 0.005 0.000 1.566 480 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494