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 3jz3_1_B DATA FIRST_RESID 262 DATA SEQUENCE AQLSDDDPQX XXXXLLQLHS GIDRATRLVD QLLTLSRLDS LDNLQDVAEI DATA SEQUENCE PLEDLLQSSV XDIYHTAQQA KIDVRLTLNA HSIKRTGQPL LLSLLVRNLL DATA SEQUENCE DNAVRYSPQG SVVDVTLNAD NFIVRDNGPG XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXGLSI VQRIAKLHGX NVEFGNAEQG GFEAKVSWLE 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 262 A HA 0.000 nan 4.320 nan 0.000 0.244 262 A C 0.000 177.583 177.584 -0.002 0.000 1.274 262 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 262 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 263 Q N -0.291 119.508 119.800 -0.001 0.000 2.352 263 Q HA 0.668 5.008 4.340 -0.000 0.000 0.260 263 Q C 1.105 177.105 176.000 0.000 0.000 0.976 263 Q CA 0.416 56.219 55.803 -0.000 0.000 0.881 263 Q CB -0.214 28.524 28.738 0.000 0.000 1.235 263 Q HN 2.077 nan 8.270 nan 0.000 0.419 264 L N 0.660 121.884 121.223 0.001 0.000 2.291 264 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 264 L C 1.587 178.459 176.870 0.003 0.000 1.120 264 L CA 1.659 56.500 54.840 0.002 0.000 0.799 264 L CB -0.876 41.184 42.059 0.002 0.000 0.925 264 L HN 0.705 nan 8.230 nan 0.000 0.446 265 S N -0.138 115.563 115.700 0.003 0.000 2.576 265 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 265 S C -0.338 174.265 174.600 0.004 0.000 1.339 265 S CA -0.124 58.078 58.200 0.003 0.000 1.039 265 S CB 0.910 64.112 63.200 0.003 0.000 0.902 265 S HN 0.693 nan 8.310 nan 0.000 0.516 266 D N 0.784 121.187 120.400 0.005 0.000 2.696 266 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 266 D C -0.726 175.577 176.300 0.006 0.000 1.188 266 D CA -0.395 53.608 54.000 0.006 0.000 0.876 266 D CB 1.252 42.056 40.800 0.007 0.000 1.334 266 D HN 0.609 nan 8.370 nan 0.000 0.540 267 D N 2.452 122.855 120.400 0.006 0.000 2.348 267 D HA 0.259 4.899 4.640 -0.000 0.000 0.253 267 D C -0.453 175.851 176.300 0.007 0.000 1.161 267 D CA -0.285 53.719 54.000 0.006 0.000 0.876 267 D CB 0.593 41.397 40.800 0.006 0.000 1.160 267 D HN 0.261 nan 8.370 nan 0.000 0.459 268 D N 1.613 122.017 120.400 0.006 0.000 2.412 268 D HA 0.547 5.187 4.640 -0.000 0.000 0.224 268 D C -1.253 175.050 176.300 0.005 0.000 1.093 268 D CA -0.375 53.629 54.000 0.006 0.000 0.850 268 D CB 1.139 41.943 40.800 0.006 0.000 1.046 268 D HN 0.643 nan 8.370 nan 0.000 0.507 269 P HA 0.659 nan 4.420 nan 0.000 0.296 269 P C 0.033 177.335 177.300 0.004 0.000 1.301 269 P CA 0.075 63.178 63.100 0.005 0.000 0.862 269 P CB 0.768 32.471 31.700 0.006 0.000 1.046 277 L N -0.447 120.761 121.223 -0.026 0.000 2.131 277 L HA 0.237 4.577 4.340 -0.000 0.000 0.210 277 L C 2.824 179.686 176.870 -0.014 0.000 1.092 277 L CA 4.084 58.908 54.840 -0.026 0.000 0.759 277 L CB -2.095 39.946 42.059 -0.029 0.000 0.903 277 L HN 1.586 nan 8.230 nan 0.000 0.435 278 Q N 0.197 119.992 119.800 -0.009 0.000 2.167 278 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 278 Q C 2.279 178.281 176.000 0.004 0.000 0.970 278 Q CA 1.785 57.587 55.803 -0.002 0.000 0.855 278 Q CB -0.752 27.986 28.738 0.001 0.000 0.911 278 Q HN 1.086 nan 8.270 nan 0.000 0.438 279 L N -3.260 117.966 121.223 0.005 0.000 2.375 279 L HA 0.234 4.574 4.340 -0.000 0.000 0.215 279 L C 2.447 179.325 176.870 0.013 0.000 1.108 279 L CA 1.547 56.394 54.840 0.012 0.000 0.830 279 L CB -0.740 41.331 42.059 0.019 0.000 0.959 279 L HN 0.528 nan 8.230 nan 0.000 0.457 280 H N -0.290 118.783 119.070 0.006 0.000 2.403 280 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 280 H C 2.505 177.837 175.328 0.007 0.000 1.059 280 H CA 1.446 57.498 56.048 0.006 0.000 1.363 280 H CB -0.628 29.130 29.762 -0.007 0.000 1.410 280 H HN 0.535 nan 8.280 nan 0.000 0.528 281 S N 0.094 115.795 115.700 0.002 0.000 2.368 281 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 281 S C 2.765 177.370 174.600 0.008 0.000 1.030 281 S CA 1.756 59.958 58.200 0.003 0.000 0.999 281 S CB -1.019 62.181 63.200 -0.001 0.000 0.844 281 S HN 0.834 nan 8.310 nan 0.000 0.459 282 G N 2.019 110.825 108.800 0.010 0.000 2.446 282 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 282 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 282 G C 1.402 176.312 174.900 0.017 0.000 1.168 282 G CA 1.011 46.119 45.100 0.013 0.000 0.771 282 G HN 0.514 nan 8.290 nan 0.000 0.551 283 I N 1.276 121.859 120.570 0.020 0.000 2.315 283 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 283 I C 2.229 178.362 176.117 0.028 0.000 1.117 283 I CA 0.995 62.311 61.300 0.027 0.000 1.404 283 I CB -0.773 37.246 38.000 0.033 0.000 1.071 283 I HN 0.160 nan 8.210 nan 0.000 0.419 284 D N 0.714 121.128 120.400 0.023 0.000 2.117 284 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 284 D C 2.323 178.635 176.300 0.020 0.000 0.987 284 D CA 1.088 55.101 54.000 0.021 0.000 0.829 284 D CB 0.235 41.044 40.800 0.014 0.000 0.961 284 D HN 0.330 nan 8.370 nan 0.000 0.460 285 R N 0.419 120.929 120.500 0.016 0.000 2.073 285 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 285 R C 2.384 178.695 176.300 0.018 0.000 1.120 285 R CA 1.052 57.160 56.100 0.015 0.000 0.967 285 R CB -0.185 30.122 30.300 0.012 0.000 0.862 285 R HN 0.031 nan 8.270 nan 0.000 0.436 286 A N 0.420 123.252 122.820 0.020 0.000 1.933 286 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 286 A C 2.109 179.709 177.584 0.027 0.000 1.175 286 A CA 1.834 53.884 52.037 0.022 0.000 0.628 286 A CB -0.767 18.247 19.000 0.023 0.000 0.814 286 A HN 0.252 nan 8.150 nan 0.000 0.444 287 T N -0.549 114.023 114.554 0.031 0.000 2.643 287 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 287 T C 2.115 176.834 174.700 0.033 0.000 1.045 287 T CA 1.744 63.867 62.100 0.037 0.000 1.155 287 T CB -0.228 68.665 68.868 0.042 0.000 0.863 287 T HN 0.492 nan 8.240 nan 0.000 0.420 288 R N 0.201 120.718 120.500 0.027 0.000 2.096 288 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 288 R C 2.325 178.638 176.300 0.022 0.000 1.139 288 R CA 1.321 57.435 56.100 0.023 0.000 0.952 288 R CB -0.658 29.652 30.300 0.018 0.000 0.854 288 R HN 0.223 nan 8.270 nan 0.000 0.436 289 L N -0.060 121.175 121.223 0.020 0.000 2.005 289 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 289 L C 1.970 178.853 176.870 0.022 0.000 1.072 289 L CA 1.669 56.520 54.840 0.019 0.000 0.744 289 L CB -0.441 41.628 42.059 0.017 0.000 0.895 289 L HN -0.020 nan 8.230 nan 0.000 0.433 290 V N -0.132 119.797 119.914 0.026 0.000 2.427 290 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 290 V C 2.321 178.435 176.094 0.033 0.000 1.051 290 V CA 1.687 64.004 62.300 0.030 0.000 1.048 290 V CB -0.751 31.092 31.823 0.034 0.000 0.666 290 V HN 0.535 nan 8.190 nan 0.000 0.456 291 D N -0.005 120.416 120.400 0.036 0.000 2.092 291 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 291 D C 2.238 178.556 176.300 0.030 0.000 0.994 291 D CA 1.986 56.009 54.000 0.037 0.000 0.828 291 D CB -0.135 40.688 40.800 0.038 0.000 0.963 291 D HN 0.507 nan 8.370 nan 0.000 0.450 292 Q N -0.474 119.341 119.800 0.025 0.000 2.050 292 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 292 Q C 2.465 178.476 176.000 0.019 0.000 0.980 292 Q CA 1.239 57.054 55.803 0.020 0.000 0.840 292 Q CB -0.163 28.585 28.738 0.017 0.000 0.898 292 Q HN 0.373 nan 8.270 nan 0.000 0.424 293 L N 0.294 121.529 121.223 0.019 0.000 2.131 293 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 293 L C 2.424 179.304 176.870 0.017 0.000 1.092 293 L CA 0.663 55.513 54.840 0.017 0.000 0.759 293 L CB -0.357 41.711 42.059 0.016 0.000 0.903 293 L HN 0.338 nan 8.230 nan 0.000 0.435 294 L N -0.714 120.522 121.223 0.022 0.000 2.017 294 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 294 L C 2.668 179.550 176.870 0.020 0.000 1.073 294 L CA 1.667 56.521 54.840 0.023 0.000 0.745 294 L CB -0.730 41.349 42.059 0.033 0.000 0.894 294 L HN 0.292 nan 8.230 nan 0.000 0.432 295 T N 0.227 114.794 114.554 0.022 0.000 2.674 295 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 295 T C 1.936 176.644 174.700 0.015 0.000 1.039 295 T CA 1.273 63.385 62.100 0.019 0.000 1.150 295 T CB -0.355 68.525 68.868 0.020 0.000 0.864 295 T HN 0.186 nan 8.240 nan 0.000 0.427 296 L N 1.731 122.962 121.223 0.013 0.000 2.083 296 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 296 L C 2.807 179.682 176.870 0.009 0.000 1.083 296 L CA 1.418 56.264 54.840 0.010 0.000 0.752 296 L CB -0.822 41.242 42.059 0.010 0.000 0.899 296 L HN 0.388 nan 8.230 nan 0.000 0.433 297 S N 0.323 116.029 115.700 0.009 0.000 2.561 297 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 297 S C 1.002 175.605 174.600 0.005 0.000 0.977 297 S CA -0.077 58.127 58.200 0.006 0.000 0.926 297 S CB -0.470 62.733 63.200 0.006 0.000 0.769 297 S HN 0.572 nan 8.310 nan 0.000 0.533 298 R N -0.203 120.302 120.500 0.007 0.000 3.109 298 R HA -0.188 4.152 4.340 -0.000 0.000 0.241 298 R C -0.828 175.474 176.300 0.003 0.000 0.882 298 R CA 0.217 56.321 56.100 0.007 0.000 0.604 298 R CB -2.530 27.774 30.300 0.006 0.000 1.040 298 R HN 0.395 nan 8.270 nan 0.000 0.480 299 L N 3.042 124.267 121.223 0.002 0.000 2.418 299 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 299 L C 1.498 178.362 176.870 -0.010 0.000 1.135 299 L CA 0.403 55.240 54.840 -0.006 0.000 0.870 299 L CB 0.907 42.961 42.059 -0.009 0.000 1.154 299 L HN 0.498 nan 8.230 nan 0.000 0.462 300 D N 1.317 121.708 120.400 -0.013 0.000 2.197 300 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 300 D C 0.467 176.752 176.300 -0.026 0.000 0.963 300 D CA 0.838 54.830 54.000 -0.013 0.000 0.864 300 D CB 0.210 41.004 40.800 -0.009 0.000 1.009 300 D HN 0.486 nan 8.370 nan 0.000 0.479 301 S N -1.001 114.677 115.700 -0.037 0.000 2.732 301 S HA 0.475 4.945 4.470 -0.000 0.000 0.293 301 S C 0.490 175.044 174.600 -0.077 0.000 1.159 301 S CA -0.869 57.299 58.200 -0.054 0.000 0.847 301 S CB 1.233 64.410 63.200 -0.037 0.000 1.169 301 S HN 0.079 nan 8.310 nan 0.000 0.501 302 L N 0.904 122.068 121.223 -0.098 0.000 2.591 302 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 302 L C 1.250 178.084 176.870 -0.061 0.000 1.133 302 L CA 0.167 54.942 54.840 -0.108 0.000 0.880 302 L CB -0.552 41.421 42.059 -0.145 0.000 1.033 302 L HN 0.649 nan 8.230 nan 0.000 0.450 303 D N 0.926 121.299 120.400 -0.045 0.000 2.158 303 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 303 D C 1.449 177.735 176.300 -0.023 0.000 0.995 303 D CA 1.306 55.289 54.000 -0.029 0.000 0.846 303 D CB 0.073 40.860 40.800 -0.022 0.000 0.941 303 D HN 0.341 nan 8.370 nan 0.000 0.456 304 N N -0.224 118.462 118.700 -0.024 0.000 2.184 304 N HA 0.098 4.838 4.740 -0.000 0.000 0.206 304 N C 0.291 175.791 175.510 -0.017 0.000 1.151 304 N CA -0.116 52.924 53.050 -0.017 0.000 0.878 304 N CB 1.388 39.867 38.487 -0.013 0.000 1.014 304 N HN 0.174 nan 8.380 nan 0.000 0.512 305 L N 2.098 123.307 121.223 -0.024 0.000 2.485 305 L HA 0.019 4.359 4.340 -0.000 0.000 0.275 305 L C 0.762 177.624 176.870 -0.012 0.000 1.207 305 L CA 0.019 54.847 54.840 -0.020 0.000 0.855 305 L CB 0.569 42.609 42.059 -0.032 0.000 1.114 305 L HN -0.039 nan 8.230 nan 0.000 0.485 306 Q N 3.014 122.810 119.800 -0.006 0.000 2.361 306 Q HA -0.043 4.297 4.340 -0.000 0.000 0.276 306 Q C 0.079 176.079 176.000 0.001 0.000 1.022 306 Q CA 0.312 56.114 55.803 -0.002 0.000 0.898 306 Q CB 0.442 29.181 28.738 0.001 0.000 1.246 306 Q HN 0.595 nan 8.270 nan 0.000 0.410 307 D N -0.203 120.197 120.400 0.000 0.000 3.012 307 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 307 D C -0.489 175.814 176.300 0.004 0.000 1.167 307 D CA 0.409 54.410 54.000 0.002 0.000 0.854 307 D CB -1.413 39.390 40.800 0.005 0.000 1.107 307 D HN 0.234 nan 8.370 nan 0.000 0.421 308 V N 0.325 120.239 119.914 -0.000 0.000 2.529 308 V HA 0.452 4.572 4.120 -0.000 0.000 0.292 308 V C 0.936 177.029 176.094 -0.002 0.000 1.028 308 V CA 1.021 63.321 62.300 -0.000 0.000 1.074 308 V CB 1.260 33.074 31.823 -0.015 0.000 0.958 308 V HN 0.427 nan 8.190 nan 0.000 0.481 309 A N 5.071 127.892 122.820 0.002 0.000 2.568 309 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 309 A C -0.852 176.726 177.584 -0.010 0.000 1.159 309 A CA -0.767 51.267 52.037 -0.005 0.000 0.679 309 A CB 1.146 20.142 19.000 -0.006 0.000 1.285 309 A HN 0.553 nan 8.150 nan 0.000 0.428 310 E N 1.315 121.505 120.200 -0.017 0.000 2.180 310 E HA 0.329 4.678 4.350 -0.000 0.000 0.283 310 E C -0.739 175.839 176.600 -0.036 0.000 1.061 310 E CA -0.107 56.276 56.400 -0.028 0.000 0.861 310 E CB 0.598 30.284 29.700 -0.023 0.000 1.056 310 E HN 0.378 nan 8.360 nan 0.000 0.407 311 I N 5.508 126.043 120.570 -0.057 0.000 2.312 311 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 311 I C -2.248 173.817 176.117 -0.086 0.000 1.008 311 I CA -3.259 57.999 61.300 -0.070 0.000 1.226 311 I CB 0.786 38.735 38.000 -0.085 0.000 1.371 311 I HN 0.008 nan 8.210 nan 0.000 0.468 312 P HA 0.256 nan 4.420 nan 0.000 0.276 312 P C 0.937 178.190 177.300 -0.078 0.000 1.264 312 P CA -0.207 62.859 63.100 -0.056 0.000 0.769 312 P CB 0.759 32.440 31.700 -0.032 0.000 0.840 313 L N 2.205 123.373 121.223 -0.093 0.000 2.291 313 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 313 L C 2.118 178.924 176.870 -0.105 0.000 1.120 313 L CA 1.238 56.001 54.840 -0.128 0.000 0.799 313 L CB -0.490 41.489 42.059 -0.133 0.000 0.925 313 L HN 0.410 nan 8.230 nan 0.000 0.446 314 E N 0.542 120.712 120.200 -0.050 0.000 2.023 314 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 314 E C 1.698 178.269 176.600 -0.048 0.000 1.003 314 E CA 1.781 58.163 56.400 -0.030 0.000 0.809 314 E CB -0.018 29.696 29.700 0.024 0.000 0.755 314 E HN 0.477 nan 8.360 nan 0.000 0.449 315 D N 0.600 120.974 120.400 -0.044 0.000 2.117 315 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 315 D C 1.966 178.227 176.300 -0.066 0.000 0.987 315 D CA 0.610 54.583 54.000 -0.045 0.000 0.829 315 D CB -0.389 40.389 40.800 -0.037 0.000 0.961 315 D HN 0.056 nan 8.370 nan 0.000 0.460 316 L N 0.331 121.499 121.223 -0.092 0.000 2.012 316 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 316 L C 2.110 178.896 176.870 -0.139 0.000 1.073 316 L CA 1.464 56.234 54.840 -0.117 0.000 0.748 316 L CB -0.332 41.633 42.059 -0.156 0.000 0.891 316 L HN 0.032 nan 8.230 nan 0.000 0.431 317 L N -1.038 120.080 121.223 -0.175 0.000 2.044 317 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 317 L C 2.652 179.465 176.870 -0.094 0.000 1.075 317 L CA 1.656 56.388 54.840 -0.181 0.000 0.747 317 L CB -0.677 41.249 42.059 -0.221 0.000 0.903 317 L HN 0.456 nan 8.230 nan 0.000 0.435 318 Q N -0.078 119.679 119.800 -0.071 0.000 2.061 318 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 318 Q C 2.352 178.329 176.000 -0.039 0.000 0.984 318 Q CA 2.416 58.190 55.803 -0.048 0.000 0.846 318 Q CB -0.171 28.543 28.738 -0.040 0.000 0.902 318 Q HN 0.336 nan 8.270 nan 0.000 0.421 319 S N -0.645 115.030 115.700 -0.041 0.000 2.370 319 S HA -0.168 4.301 4.470 -0.000 0.000 0.226 319 S C 2.037 176.628 174.600 -0.015 0.000 1.033 319 S CA 1.676 59.859 58.200 -0.027 0.000 1.011 319 S CB -0.460 62.722 63.200 -0.031 0.000 0.852 319 S HN 0.548 nan 8.310 nan 0.000 0.457 320 S N 0.549 116.233 115.700 -0.027 0.000 2.368 320 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 320 S C 1.053 175.665 174.600 0.019 0.000 1.030 320 S CA 0.768 58.962 58.200 -0.010 0.000 0.999 320 S CB -0.397 62.782 63.200 -0.033 0.000 0.844 320 S HN 0.414 nan 8.310 nan 0.000 0.459 324 I N 0.636 121.269 120.570 0.105 0.000 3.339 324 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 324 I C 2.152 178.346 176.117 0.128 0.000 1.201 324 I CA 0.334 61.694 61.300 0.100 0.000 1.434 324 I CB -0.606 37.447 38.000 0.088 0.000 1.152 324 I HN -0.006 nan 8.210 nan 0.000 0.443 325 Y N 2.075 122.406 120.300 0.051 0.000 2.040 325 Y HA -0.385 4.165 4.550 -0.000 0.000 0.275 325 Y C 3.001 178.941 175.900 0.067 0.000 1.171 325 Y CA 2.702 60.835 58.100 0.054 0.000 1.123 325 Y CB -0.669 37.825 38.460 0.056 0.000 0.963 325 Y HN 0.306 nan 8.280 nan 0.000 0.493 326 H N -0.971 118.102 119.070 0.004 0.000 2.353 326 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 326 H C 2.114 177.377 175.328 -0.108 0.000 1.090 326 H CA 2.432 58.431 56.048 -0.082 0.000 1.327 326 H CB -0.422 29.361 29.762 0.035 0.000 1.383 326 H HN 0.361 nan 8.280 nan 0.000 0.508 327 T N 0.163 114.696 114.554 -0.036 0.000 2.708 327 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 327 T C 2.225 176.839 174.700 -0.143 0.000 1.037 327 T CA 1.443 63.495 62.100 -0.081 0.000 1.146 327 T CB -0.748 68.124 68.868 0.006 0.000 0.865 327 T HN 0.553 nan 8.240 nan 0.000 0.435 328 A N 0.933 123.676 122.820 -0.128 0.000 1.972 328 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 328 A C 2.245 179.703 177.584 -0.210 0.000 1.169 328 A CA 1.951 53.907 52.037 -0.134 0.000 0.635 328 A CB -0.716 18.231 19.000 -0.088 0.000 0.810 328 A HN 0.477 nan 8.150 nan 0.000 0.446 329 Q N -1.130 118.464 119.800 -0.342 0.000 2.050 329 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 329 Q C 2.431 178.265 176.000 -0.278 0.000 0.980 329 Q CA 2.915 58.494 55.803 -0.374 0.000 0.840 329 Q CB -0.635 27.788 28.738 -0.525 0.000 0.898 329 Q HN 0.701 nan 8.270 nan 0.000 0.424 330 Q N -0.541 119.068 119.800 -0.319 0.000 2.291 330 Q HA 0.076 4.416 4.340 -0.000 0.000 0.206 330 Q C 1.698 177.611 176.000 -0.145 0.000 0.976 330 Q CA 1.519 57.182 55.803 -0.233 0.000 0.875 330 Q CB -0.717 27.872 28.738 -0.249 0.000 0.927 330 Q HN 0.557 nan 8.270 nan 0.000 0.450 331 A N -1.333 121.406 122.820 -0.135 0.000 2.415 331 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 331 A C 1.484 179.019 177.584 -0.082 0.000 1.299 331 A CA 1.249 53.230 52.037 -0.094 0.000 0.899 331 A CB -0.820 18.131 19.000 -0.082 0.000 0.997 331 A HN 1.546 nan 8.150 nan 0.000 0.506 332 K N -0.185 120.158 120.400 -0.094 0.000 3.069 332 K HA -0.162 4.158 4.320 -0.000 0.000 0.267 332 K C -0.136 176.427 176.600 -0.062 0.000 1.082 332 K CA 1.731 57.974 56.287 -0.074 0.000 0.782 332 K CB -3.007 29.463 32.500 -0.050 0.000 1.230 332 K HN 0.625 nan 8.250 nan 0.000 0.488 333 I N 1.364 121.886 120.570 -0.079 0.000 2.389 333 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 333 I C -0.441 175.633 176.117 -0.072 0.000 0.999 333 I CA -1.227 60.041 61.300 -0.053 0.000 1.129 333 I CB 1.564 39.541 38.000 -0.038 0.000 1.288 333 I HN 0.211 nan 8.210 nan 0.000 0.444 334 D N 5.247 125.632 120.400 -0.026 0.000 2.210 334 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 334 D C -0.325 176.017 176.300 0.071 0.000 1.078 334 D CA -0.050 53.953 54.000 0.006 0.000 0.875 334 D CB 2.252 43.076 40.800 0.039 0.000 1.175 334 D HN 0.101 nan 8.370 nan 0.000 0.440 335 V N 3.257 123.264 119.914 0.155 0.000 2.357 335 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 335 V C 0.192 176.404 176.094 0.197 0.000 1.018 335 V CA -0.823 61.590 62.300 0.187 0.000 0.841 335 V CB 1.305 33.263 31.823 0.225 0.000 0.991 335 V HN 0.361 nan 8.190 nan 0.000 0.437 336 R N 4.574 125.148 120.500 0.123 0.000 2.295 336 R HA 0.606 4.946 4.340 -0.000 0.000 0.324 336 R C -1.403 174.935 176.300 0.063 0.000 0.968 336 R CA -0.744 55.408 56.100 0.087 0.000 0.837 336 R CB 1.331 31.674 30.300 0.072 0.000 1.133 336 R HN 0.602 nan 8.270 nan 0.000 0.450 337 L N 4.202 125.447 121.223 0.038 0.000 2.265 337 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 337 L C -1.072 175.811 176.870 0.022 0.000 1.033 337 L CA 0.225 55.080 54.840 0.025 0.000 0.814 337 L CB 1.905 43.965 42.059 0.001 0.000 1.203 337 L HN 0.610 nan 8.230 nan 0.000 0.423 338 T N 6.529 121.099 114.554 0.027 0.000 2.794 338 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 338 T C -0.339 174.368 174.700 0.012 0.000 0.987 338 T CA -0.235 61.880 62.100 0.024 0.000 0.993 338 T CB 0.884 69.766 68.868 0.025 0.000 0.939 338 T HN 0.420 nan 8.240 nan 0.000 0.449 339 L N 4.076 125.305 121.223 0.009 0.000 2.324 339 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 339 L C 0.897 177.680 176.870 -0.144 0.000 1.012 339 L CA -0.755 54.050 54.840 -0.060 0.000 0.859 339 L CB 0.859 42.915 42.059 -0.006 0.000 1.224 339 L HN 0.517 nan 8.230 nan 0.000 0.429 340 N N 1.598 120.208 118.700 -0.150 0.000 2.333 340 N HA 0.110 4.850 4.740 -0.000 0.000 0.178 340 N C 0.445 175.812 175.510 -0.239 0.000 1.018 340 N CA 0.382 53.356 53.050 -0.126 0.000 0.882 340 N CB 0.619 39.071 38.487 -0.058 0.000 0.984 340 N HN 0.632 nan 8.380 nan 0.000 0.434 341 A N 0.159 122.768 122.820 -0.353 0.000 2.384 341 A HA 0.694 5.014 4.320 -0.000 0.000 0.312 341 A C -0.809 176.415 177.584 -0.601 0.000 1.113 341 A CA -0.558 51.285 52.037 -0.323 0.000 0.779 341 A CB 1.399 20.352 19.000 -0.078 0.000 1.307 341 A HN 0.169 nan 8.150 nan 0.000 0.436 342 H N -0.415 118.682 119.070 0.045 0.000 2.949 342 H HA 0.447 5.003 4.556 -0.000 0.000 0.356 342 H C -0.010 175.338 175.328 0.034 0.000 1.212 342 H CA -0.048 56.020 56.048 0.032 0.000 1.136 342 H CB 1.707 31.480 29.762 0.019 0.000 1.869 342 H HN 0.831 nan 8.280 nan 0.000 0.556 343 S N 0.613 116.402 115.700 0.149 0.000 3.581 343 S HA -0.149 4.321 4.470 -0.000 0.000 0.354 343 S C 0.241 174.879 174.600 0.063 0.000 1.059 343 S CA 0.175 58.424 58.200 0.082 0.000 1.060 343 S CB -1.327 61.917 63.200 0.073 0.000 0.908 343 S HN 0.318 nan 8.310 nan 0.000 0.475 344 I N 1.818 122.423 120.570 0.058 0.000 2.325 344 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 344 I C 0.580 176.693 176.117 -0.007 0.000 1.019 344 I CA 0.117 61.452 61.300 0.057 0.000 1.302 344 I CB 0.869 38.939 38.000 0.117 0.000 1.401 344 I HN 0.140 nan 8.210 nan 0.000 0.485 345 K N 6.729 127.113 120.400 -0.028 0.000 2.397 345 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 345 K C -0.496 176.025 176.600 -0.131 0.000 0.932 345 K CA -0.954 55.289 56.287 -0.073 0.000 0.795 345 K CB 2.747 35.225 32.500 -0.037 0.000 1.159 345 K HN 0.338 nan 8.250 nan 0.000 0.424 346 R N 0.961 121.344 120.500 -0.195 0.000 2.740 346 R HA 0.363 4.703 4.340 -0.000 0.000 0.282 346 R C -0.607 175.625 176.300 -0.113 0.000 0.969 346 R CA -0.782 55.180 56.100 -0.229 0.000 0.918 346 R CB 2.017 32.053 30.300 -0.440 0.000 1.175 346 R HN 0.563 nan 8.270 nan 0.000 0.464 347 T N 1.210 115.725 114.554 -0.064 0.000 2.779 347 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 347 T C 0.313 175.046 174.700 0.057 0.000 0.938 347 T CA -0.043 62.050 62.100 -0.013 0.000 1.119 347 T CB 0.994 69.855 68.868 -0.012 0.000 0.891 347 T HN 0.721 nan 8.240 nan 0.000 0.526 348 G N 1.953 110.801 108.800 0.079 0.000 2.506 348 G HA2 0.483 4.443 3.960 -0.000 0.000 0.292 348 G HA3 0.483 4.443 3.960 -0.000 0.000 0.292 348 G C -1.775 173.219 174.900 0.156 0.000 1.425 348 G CA -0.893 44.345 45.100 0.229 0.000 0.788 348 G HN 0.542 nan 8.290 nan 0.000 0.490 349 Q N 0.460 120.426 119.800 0.277 0.000 2.322 349 Q HA 0.548 4.888 4.340 -0.000 0.000 0.256 349 Q C -1.828 174.245 176.000 0.122 0.000 0.960 349 Q CA -1.864 54.027 55.803 0.147 0.000 0.934 349 Q CB 1.842 30.643 28.738 0.104 0.000 1.200 349 Q HN 0.127 nan 8.270 nan 0.000 0.435 350 P HA -0.170 nan 4.420 nan 0.000 0.215 350 P C 0.626 177.930 177.300 0.008 0.000 1.157 350 P CA 0.931 64.036 63.100 0.009 0.000 0.868 350 P CB 0.203 31.903 31.700 0.000 0.000 0.788 351 L N -1.477 119.759 121.223 0.023 0.000 2.056 351 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 351 L C 2.497 179.386 176.870 0.033 0.000 1.078 351 L CA 1.636 56.489 54.840 0.022 0.000 0.749 351 L CB -1.539 40.535 42.059 0.025 0.000 0.901 351 L HN -0.077 nan 8.230 nan 0.000 0.433 352 L N -1.517 119.743 121.223 0.061 0.000 2.046 352 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 352 L C 2.419 179.307 176.870 0.030 0.000 1.077 352 L CA 1.132 56.023 54.840 0.087 0.000 0.747 352 L CB -0.510 41.661 42.059 0.187 0.000 0.896 352 L HN 0.261 nan 8.230 nan 0.000 0.432 353 L N -1.046 120.152 121.223 -0.040 0.000 2.141 353 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 353 L C 2.835 179.669 176.870 -0.060 0.000 1.094 353 L CA 1.045 55.806 54.840 -0.133 0.000 0.763 353 L CB -0.394 41.537 42.059 -0.213 0.000 0.908 353 L HN 0.263 nan 8.230 nan 0.000 0.437 354 S N 0.167 115.845 115.700 -0.036 0.000 2.368 354 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 354 S C 2.008 176.613 174.600 0.007 0.000 1.030 354 S CA 1.030 59.217 58.200 -0.023 0.000 0.999 354 S CB -0.097 63.094 63.200 -0.014 0.000 0.844 354 S HN 0.296 nan 8.310 nan 0.000 0.459 355 L N 0.914 122.151 121.223 0.024 0.000 2.017 355 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 355 L C 2.559 179.468 176.870 0.065 0.000 1.073 355 L CA 1.387 56.253 54.840 0.044 0.000 0.745 355 L CB -0.539 41.550 42.059 0.050 0.000 0.894 355 L HN 0.397 nan 8.230 nan 0.000 0.432 356 L N -0.543 120.721 121.223 0.068 0.000 1.971 356 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 356 L C 2.498 179.455 176.870 0.145 0.000 1.072 356 L CA 1.546 56.451 54.840 0.109 0.000 0.758 356 L CB -0.159 41.958 42.059 0.098 0.000 0.889 356 L HN -0.020 nan 8.230 nan 0.000 0.433 357 V N -0.157 119.826 119.914 0.114 0.000 2.343 357 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 357 V C 2.701 178.857 176.094 0.103 0.000 1.051 357 V CA 2.100 64.467 62.300 0.112 0.000 1.036 357 V CB -0.715 31.072 31.823 -0.059 0.000 0.654 357 V HN 0.473 nan 8.190 nan 0.000 0.451 358 R N 0.791 121.333 120.500 0.071 0.000 2.092 358 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 358 R C 2.088 178.443 176.300 0.091 0.000 1.119 358 R CA 1.454 57.595 56.100 0.068 0.000 0.970 358 R CB -0.632 29.696 30.300 0.047 0.000 0.864 358 R HN 0.548 nan 8.270 nan 0.000 0.440 359 N N 0.153 118.916 118.700 0.105 0.000 2.084 359 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 359 N C 1.677 177.280 175.510 0.156 0.000 1.030 359 N CA 1.605 54.726 53.050 0.118 0.000 0.849 359 N CB -0.103 38.458 38.487 0.122 0.000 1.012 359 N HN 0.254 nan 8.380 nan 0.000 0.423 360 L N 0.869 122.210 121.223 0.197 0.000 2.083 360 L HA -0.111 4.228 4.340 -0.000 0.000 0.209 360 L C 2.401 179.400 176.870 0.214 0.000 1.083 360 L CA 0.674 55.664 54.840 0.249 0.000 0.752 360 L CB -0.338 41.893 42.059 0.286 0.000 0.899 360 L HN 0.146 nan 8.230 nan 0.000 0.433 361 L N -0.552 120.771 121.223 0.167 0.000 2.044 361 L HA -0.188 4.151 4.340 -0.000 0.000 0.205 361 L C 2.276 179.216 176.870 0.115 0.000 1.075 361 L CA 1.104 56.026 54.840 0.136 0.000 0.747 361 L CB -0.438 41.683 42.059 0.103 0.000 0.903 361 L HN 0.253 nan 8.230 nan 0.000 0.435 362 D N -0.295 120.163 120.400 0.098 0.000 2.123 362 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 362 D C 1.823 178.172 176.300 0.082 0.000 0.992 362 D CA 1.245 55.288 54.000 0.071 0.000 0.833 362 D CB -0.359 40.474 40.800 0.056 0.000 0.954 362 D HN 0.228 nan 8.370 nan 0.000 0.455 363 N N 0.632 119.407 118.700 0.124 0.000 2.120 363 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 363 N C 1.545 177.181 175.510 0.209 0.000 1.024 363 N CA 1.770 54.921 53.050 0.169 0.000 0.852 363 N CB -0.178 38.408 38.487 0.165 0.000 1.003 363 N HN 0.085 nan 8.380 nan 0.000 0.424 364 A N -0.275 122.663 122.820 0.197 0.000 1.929 364 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 364 A C 2.319 179.990 177.584 0.145 0.000 1.176 364 A CA 1.275 53.435 52.037 0.205 0.000 0.628 364 A CB -0.611 18.513 19.000 0.208 0.000 0.816 364 A HN 0.179 nan 8.150 nan 0.000 0.444 365 V N -0.017 119.957 119.914 0.099 0.000 2.667 365 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 365 V C 2.548 178.645 176.094 0.005 0.000 1.065 365 V CA 1.952 64.281 62.300 0.049 0.000 1.083 365 V CB -0.764 31.077 31.823 0.031 0.000 0.692 365 V HN 0.676 nan 8.190 nan 0.000 0.468 366 R N -0.541 119.951 120.500 -0.014 0.000 2.075 366 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 366 R C 1.743 177.872 176.300 -0.286 0.000 1.114 366 R CA 1.452 57.444 56.100 -0.180 0.000 0.972 366 R CB -0.123 30.018 30.300 -0.265 0.000 0.869 366 R HN 0.510 nan 8.270 nan 0.000 0.437 367 Y N 0.504 120.790 120.300 -0.023 0.000 2.470 367 Y HA 0.290 4.840 4.550 -0.000 0.000 0.284 367 Y C 0.142 176.041 175.900 -0.001 0.000 1.188 367 Y CA -0.205 57.878 58.100 -0.029 0.000 1.269 367 Y CB 0.701 39.120 38.460 -0.069 0.000 1.094 367 Y HN -0.101 nan 8.280 nan 0.000 0.518 368 S N 3.503 119.261 115.700 0.096 0.000 2.499 368 S HA 0.209 4.679 4.470 -0.000 0.000 0.275 368 S C -2.195 172.425 174.600 0.034 0.000 1.257 368 S CA -1.286 56.957 58.200 0.072 0.000 1.050 368 S CB 0.491 63.727 63.200 0.059 0.000 0.937 368 S HN 0.089 nan 8.310 nan 0.000 0.490 369 P HA 0.215 nan 4.420 nan 0.000 0.272 369 P C -0.394 176.910 177.300 0.007 0.000 1.223 369 P CA -0.334 62.777 63.100 0.019 0.000 0.784 369 P CB 0.201 31.917 31.700 0.026 0.000 0.923 370 Q N 0.680 120.477 119.800 -0.005 0.000 2.315 370 Q HA 0.362 4.702 4.340 -0.000 0.000 0.289 370 Q C 1.381 177.377 176.000 -0.006 0.000 1.044 370 Q CA 0.464 56.259 55.803 -0.013 0.000 0.920 370 Q CB -1.146 27.581 28.738 -0.019 0.000 1.214 370 Q HN 0.973 nan 8.270 nan 0.000 0.392 371 G N 0.417 109.212 108.800 -0.009 0.000 2.176 371 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.253 371 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.253 371 G C 0.663 175.567 174.900 0.007 0.000 0.979 371 G CA 1.030 46.128 45.100 -0.003 0.000 0.641 371 G HN 2.090 nan 8.290 nan 0.000 0.530 372 S N -1.136 114.572 115.700 0.012 0.000 2.730 372 S HA 0.833 5.303 4.470 -0.000 0.000 0.284 372 S C -0.088 174.530 174.600 0.030 0.000 1.153 372 S CA -0.234 57.981 58.200 0.025 0.000 0.995 372 S CB 2.649 65.870 63.200 0.035 0.000 1.058 372 S HN 1.057 nan 8.310 nan 0.000 0.552 373 V N 1.102 121.041 119.914 0.041 0.000 2.555 373 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 373 V C -0.544 175.588 176.094 0.064 0.000 1.038 373 V CA -0.834 61.496 62.300 0.050 0.000 0.887 373 V CB 1.623 33.476 31.823 0.050 0.000 0.991 373 V HN 0.791 nan 8.190 nan 0.000 0.434 374 V N 3.483 123.441 119.914 0.073 0.000 2.383 374 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 374 V C -0.295 175.852 176.094 0.088 0.000 1.036 374 V CA -0.474 61.880 62.300 0.089 0.000 0.889 374 V CB 1.403 33.284 31.823 0.097 0.000 0.985 374 V HN 0.824 nan 8.190 nan 0.000 0.459 375 D N 4.040 124.491 120.400 0.085 0.000 2.329 375 D HA 0.384 5.024 4.640 -0.000 0.000 0.232 375 D C -0.602 175.750 176.300 0.087 0.000 1.088 375 D CA -0.045 53.999 54.000 0.075 0.000 0.835 375 D CB 2.262 43.097 40.800 0.058 0.000 1.078 375 D HN 0.261 nan 8.370 nan 0.000 0.495 376 V N 2.768 122.732 119.914 0.085 0.000 2.384 376 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 376 V C 0.293 176.435 176.094 0.081 0.000 1.020 376 V CA -0.372 61.986 62.300 0.097 0.000 0.850 376 V CB 1.760 33.631 31.823 0.080 0.000 0.987 376 V HN 0.455 nan 8.190 nan 0.000 0.436 377 T N 6.104 120.722 114.554 0.107 0.000 2.841 377 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 377 T C -0.829 173.947 174.700 0.127 0.000 0.991 377 T CA -0.347 61.801 62.100 0.081 0.000 0.966 377 T CB 1.617 70.515 68.868 0.049 0.000 0.962 377 T HN 0.422 nan 8.240 nan 0.000 0.438 378 L N 4.685 125.957 121.223 0.082 0.000 2.265 378 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 378 L C -0.456 176.443 176.870 0.049 0.000 1.033 378 L CA -0.220 54.690 54.840 0.118 0.000 0.814 378 L CB 0.455 42.552 42.059 0.063 0.000 1.203 378 L HN 0.487 nan 8.230 nan 0.000 0.423 379 N N 3.089 121.825 118.700 0.059 0.000 2.525 379 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 379 N C 0.749 176.264 175.510 0.009 0.000 1.242 379 N CA 0.056 53.095 53.050 -0.018 0.000 0.905 379 N CB 1.606 40.045 38.487 -0.080 0.000 1.258 379 N HN 0.679 nan 8.380 nan 0.000 0.551 380 A N 0.297 123.101 122.820 -0.027 0.000 1.892 380 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 380 A C 0.833 178.433 177.584 0.026 0.000 1.188 380 A CA 2.377 54.429 52.037 0.027 0.000 0.631 380 A CB -0.419 18.578 19.000 -0.006 0.000 0.822 380 A HN 0.792 nan 8.150 nan 0.000 0.447 381 D N -2.153 118.055 120.400 -0.319 0.000 2.563 381 D HA 0.203 4.843 4.640 -0.000 0.000 0.237 381 D C -0.360 174.897 176.300 -1.739 0.000 1.282 381 D CA 0.111 53.552 54.000 -0.932 0.000 0.816 381 D CB -1.069 39.399 40.800 -0.553 0.000 1.066 381 D HN 0.685 nan 8.370 nan 0.000 0.501 382 N N -0.450 117.489 118.700 -1.267 0.000 2.859 382 N HA 0.482 5.222 4.740 -0.000 0.000 0.250 382 N C -1.352 174.021 175.510 -0.229 0.000 1.341 382 N CA -1.129 51.323 53.050 -0.997 0.000 0.881 382 N CB 1.138 39.272 38.487 -0.589 0.000 1.516 382 N HN -0.019 nan 8.380 nan 0.000 0.503 383 F N -0.779 119.143 119.950 -0.047 0.000 2.561 383 F HA 0.859 5.385 4.527 -0.000 0.000 0.321 383 F C -1.330 174.458 175.800 -0.019 0.000 1.065 383 F CA -1.202 56.820 58.000 0.036 0.000 0.934 383 F CB 1.276 40.362 39.000 0.144 0.000 1.215 383 F HN 0.383 nan 8.300 nan 0.000 0.471 384 I N 2.808 123.478 120.570 0.167 0.000 2.498 384 I HA 0.515 4.684 4.170 -0.000 0.000 0.290 384 I C -1.193 175.014 176.117 0.150 0.000 1.032 384 I CA -1.181 60.142 61.300 0.039 0.000 1.073 384 I CB 2.237 40.221 38.000 -0.026 0.000 1.251 384 I HN 0.492 nan 8.210 nan 0.000 0.426 385 V N 6.381 126.368 119.914 0.122 0.000 2.417 385 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 385 V C -0.174 175.984 176.094 0.106 0.000 1.024 385 V CA -0.617 61.776 62.300 0.154 0.000 0.861 385 V CB 1.739 33.694 31.823 0.220 0.000 0.985 385 V HN 0.710 nan 8.190 nan 0.000 0.436 386 R N 3.207 123.771 120.500 0.107 0.000 2.564 386 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 386 R C -1.649 174.724 176.300 0.121 0.000 1.031 386 R CA -0.381 55.772 56.100 0.087 0.000 0.904 386 R CB 2.366 32.689 30.300 0.038 0.000 1.199 386 R HN 1.003 nan 8.270 nan 0.000 0.443 387 D N 1.056 121.552 120.400 0.159 0.000 2.553 387 D HA 0.270 4.910 4.640 -0.000 0.000 0.249 387 D C -0.260 176.118 176.300 0.131 0.000 1.062 387 D CA -0.747 53.344 54.000 0.152 0.000 1.085 387 D CB 1.034 41.949 40.800 0.191 0.000 1.350 387 D HN 0.313 nan 8.370 nan 0.000 0.575 388 N N -0.810 117.956 118.700 0.110 0.000 2.273 388 N HA 0.241 4.981 4.740 -0.000 0.000 0.231 388 N C 0.184 175.750 175.510 0.094 0.000 1.134 388 N CA -0.182 52.921 53.050 0.089 0.000 0.856 388 N CB 1.112 39.638 38.487 0.064 0.000 1.068 388 N HN 0.552 nan 8.380 nan 0.000 0.510 389 G N 1.135 110.009 108.800 0.124 0.000 2.525 389 G HA2 0.394 4.354 3.960 -0.000 0.000 0.287 389 G HA3 0.394 4.354 3.960 -0.000 0.000 0.287 389 G C -2.442 172.514 174.900 0.093 0.000 1.350 389 G CA -0.752 44.419 45.100 0.118 0.000 1.039 389 G HN -0.027 nan 8.290 nan 0.000 0.513 390 P HA 0.299 nan 4.420 nan 0.000 0.270 390 P C 0.330 177.636 177.300 0.011 0.000 1.223 390 P CA 0.058 63.171 63.100 0.021 0.000 0.785 390 P CB 0.899 32.596 31.700 -0.005 0.000 0.923 419 L N 3.474 124.680 121.223 -0.028 0.000 2.407 419 L HA 0.519 4.859 4.340 -0.000 0.000 0.261 419 L C 1.204 178.098 176.870 0.040 0.000 1.108 419 L CA 0.276 55.127 54.840 0.018 0.000 0.995 419 L CB 1.286 43.369 42.059 0.040 0.000 1.349 419 L HN 0.403 nan 8.230 nan 0.000 0.423 420 S N -0.106 115.624 115.700 0.050 0.000 2.559 420 S HA 0.168 4.638 4.470 -0.000 0.000 0.226 420 S C 1.581 176.237 174.600 0.092 0.000 1.000 420 S CA -0.196 58.050 58.200 0.077 0.000 0.948 420 S CB -0.131 63.098 63.200 0.048 0.000 0.870 420 S HN 0.512 nan 8.310 nan 0.000 0.497 421 I N 1.559 122.182 120.570 0.087 0.000 2.394 421 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 421 I C 1.913 178.099 176.117 0.115 0.000 1.136 421 I CA 0.879 62.233 61.300 0.089 0.000 1.425 421 I CB -0.051 37.995 38.000 0.077 0.000 1.079 421 I HN 0.184 nan 8.210 nan 0.000 0.425 422 V N 1.337 121.338 119.914 0.144 0.000 2.287 422 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 422 V C 3.067 179.256 176.094 0.157 0.000 1.053 422 V CA 2.640 65.043 62.300 0.173 0.000 1.027 422 V CB -1.583 30.396 31.823 0.261 0.000 0.646 422 V HN 0.678 nan 8.190 nan 0.000 0.447 423 Q N -0.142 119.763 119.800 0.175 0.000 2.124 423 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 423 Q C 2.297 178.363 176.000 0.110 0.000 0.977 423 Q CA 2.255 58.143 55.803 0.142 0.000 0.850 423 Q CB -0.721 28.111 28.738 0.157 0.000 0.901 423 Q HN 0.704 nan 8.270 nan 0.000 0.429 424 R N -0.610 119.952 120.500 0.105 0.000 2.062 424 R HA 0.058 4.397 4.340 -0.000 0.000 0.229 424 R C 2.364 178.730 176.300 0.110 0.000 1.128 424 R CA 1.290 57.444 56.100 0.090 0.000 0.960 424 R CB -0.309 30.037 30.300 0.076 0.000 0.855 424 R HN 0.555 nan 8.270 nan 0.000 0.432 425 I N 0.853 121.504 120.570 0.135 0.000 2.179 425 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 425 I C 2.564 178.851 176.117 0.283 0.000 1.088 425 I CA 1.278 62.701 61.300 0.205 0.000 1.357 425 I CB -0.376 37.724 38.000 0.167 0.000 1.051 425 I HN 0.316 nan 8.210 nan 0.000 0.409 426 A N 1.131 124.055 122.820 0.172 0.000 1.873 426 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 426 A C 2.620 180.301 177.584 0.161 0.000 1.193 426 A CA 2.986 55.112 52.037 0.148 0.000 0.629 426 A CB -1.115 17.934 19.000 0.082 0.000 0.826 426 A HN 0.380 nan 8.150 nan 0.000 0.447 427 K N -0.640 119.831 120.400 0.118 0.000 2.103 427 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 427 K C 2.000 178.644 176.600 0.073 0.000 1.048 427 K CA 1.768 58.106 56.287 0.085 0.000 0.930 427 K CB -1.253 31.285 32.500 0.065 0.000 0.716 427 K HN 0.536 nan 8.250 nan 0.000 0.444 428 L N 0.520 121.788 121.223 0.075 0.000 2.131 428 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 428 L C 1.809 178.619 176.870 -0.101 0.000 1.092 428 L CA 1.972 56.800 54.840 -0.019 0.000 0.759 428 L CB -0.404 41.626 42.059 -0.048 0.000 0.903 428 L HN 0.624 nan 8.230 nan 0.000 0.435 429 H N -0.223 118.861 119.070 0.024 0.000 2.526 429 H HA 0.473 5.029 4.556 -0.000 0.000 0.274 429 H C 1.100 176.443 175.328 0.025 0.000 0.999 429 H CA 0.291 56.347 56.048 0.013 0.000 1.157 429 H CB -0.402 29.363 29.762 0.006 0.000 1.407 429 H HN 0.475 nan 8.280 nan 0.000 0.568 433 V N 2.174 122.005 119.914 -0.139 0.000 2.487 433 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 433 V C -0.889 174.981 176.094 -0.373 0.000 1.028 433 V CA -0.288 61.828 62.300 -0.307 0.000 0.860 433 V CB 1.432 33.064 31.823 -0.318 0.000 0.991 433 V HN 0.680 nan 8.190 nan 0.000 0.427 434 E N 5.906 125.818 120.200 -0.479 0.000 2.176 434 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 434 E C -1.500 174.779 176.600 -0.535 0.000 0.893 434 E CA -0.243 55.935 56.400 -0.369 0.000 0.761 434 E CB 2.071 31.632 29.700 -0.232 0.000 1.133 434 E HN 0.633 nan 8.360 nan 0.000 0.409 435 F N 1.268 121.153 119.950 -0.108 0.000 2.440 435 F HA 0.832 5.359 4.527 -0.000 0.000 0.328 435 F C 1.083 176.752 175.800 -0.219 0.000 1.070 435 F CA -0.200 57.684 58.000 -0.193 0.000 1.011 435 F CB 2.023 41.026 39.000 0.006 0.000 1.226 435 F HN 0.538 nan 8.300 nan 0.000 0.491 436 G N 0.774 109.451 108.800 -0.205 0.000 2.320 436 G HA2 0.122 4.082 3.960 -0.000 0.000 0.296 436 G HA3 0.122 4.082 3.960 -0.000 0.000 0.296 436 G C -2.104 172.671 174.900 -0.209 0.000 1.306 436 G CA -1.130 43.887 45.100 -0.138 0.000 0.836 436 G HN 0.486 nan 8.290 nan 0.000 0.517 437 N N 0.397 119.051 118.700 -0.077 0.000 2.498 437 N HA 0.535 5.275 4.740 -0.000 0.000 0.287 437 N C 0.475 175.950 175.510 -0.058 0.000 1.097 437 N CA 0.123 53.150 53.050 -0.038 0.000 0.973 437 N CB 1.916 40.411 38.487 0.014 0.000 1.153 437 N HN 0.840 nan 8.380 nan 0.000 0.472 438 A N 1.572 124.369 122.820 -0.039 0.000 2.386 438 A HA 0.312 4.632 4.320 -0.000 0.000 0.248 438 A C 1.371 178.942 177.584 -0.023 0.000 1.082 438 A CA 0.290 52.304 52.037 -0.037 0.000 0.789 438 A CB -0.069 18.924 19.000 -0.011 0.000 1.025 438 A HN 0.848 nan 8.150 nan 0.000 0.490 439 E N -0.309 119.875 120.200 -0.027 0.000 2.267 439 E HA 0.054 4.404 4.350 -0.000 0.000 0.197 439 E C 1.506 178.101 176.600 -0.008 0.000 0.998 439 E CA 2.289 58.677 56.400 -0.020 0.000 0.830 439 E CB -0.749 28.937 29.700 -0.024 0.000 0.751 439 E HN 1.327 nan 8.360 nan 0.000 0.491 440 Q N -1.207 118.593 119.800 -0.002 0.000 2.112 440 Q HA 0.557 4.897 4.340 -0.000 0.000 0.222 440 Q C 1.064 177.072 176.000 0.014 0.000 0.798 440 Q CA 0.877 56.684 55.803 0.006 0.000 1.060 440 Q CB -0.190 28.553 28.738 0.008 0.000 1.184 440 Q HN 1.861 nan 8.270 nan 0.000 0.475 441 G N -1.452 107.357 108.800 0.015 0.000 2.697 441 G HA2 0.531 4.491 3.960 -0.000 0.000 0.686 441 G HA3 0.531 4.491 3.960 -0.000 0.000 0.686 441 G C 0.491 175.417 174.900 0.043 0.000 1.179 441 G CA 0.234 45.350 45.100 0.028 0.000 0.765 441 G HN 2.200 nan 8.290 nan 0.000 0.649 442 G N -0.232 108.607 108.800 0.064 0.000 2.525 442 G HA2 0.453 4.413 3.960 -0.000 0.000 0.685 442 G HA3 0.453 4.413 3.960 -0.000 0.000 0.685 442 G C -0.341 174.646 174.900 0.145 0.000 1.290 442 G CA 0.111 45.274 45.100 0.106 0.000 0.915 442 G HN 2.042 nan 8.290 nan 0.000 0.548 443 F N 1.173 121.139 119.950 0.028 0.000 2.371 443 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 443 F C 0.470 176.303 175.800 0.055 0.000 1.107 443 F CA 0.136 58.157 58.000 0.034 0.000 1.137 443 F CB 1.504 40.518 39.000 0.022 0.000 1.214 443 F HN 0.706 nan 8.300 nan 0.000 0.536 444 E N 3.123 122.857 120.200 -0.776 0.000 2.308 444 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 444 E C -2.087 174.131 176.600 -0.636 0.000 0.890 444 E CA -0.992 55.119 56.400 -0.481 0.000 0.754 444 E CB 1.752 31.283 29.700 -0.281 0.000 1.207 444 E HN 0.793 nan 8.360 nan 0.000 0.426 445 A N 4.450 127.090 122.820 -0.300 0.000 2.356 445 A HA 0.552 4.872 4.320 -0.000 0.000 0.310 445 A C -1.162 176.233 177.584 -0.316 0.000 1.075 445 A CA -0.734 51.115 52.037 -0.313 0.000 0.746 445 A CB 1.420 20.398 19.000 -0.036 0.000 1.221 445 A HN 0.440 nan 8.150 nan 0.000 0.443 446 K N 2.849 122.989 120.400 -0.433 0.000 2.463 446 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 446 K C -1.710 174.598 176.600 -0.487 0.000 0.942 446 K CA -0.387 55.657 56.287 -0.405 0.000 0.814 446 K CB 1.675 33.984 32.500 -0.318 0.000 1.122 446 K HN 0.433 nan 8.250 nan 0.000 0.425 447 V N 4.030 123.557 119.914 -0.646 0.000 2.333 447 V HA 0.245 4.365 4.120 -0.000 0.000 0.274 447 V C -0.126 175.724 176.094 -0.406 0.000 1.028 447 V CA -0.530 61.428 62.300 -0.570 0.000 0.851 447 V CB 0.899 32.201 31.823 -0.869 0.000 1.000 447 V HN 0.873 nan 8.190 nan 0.000 0.456 448 S N 4.439 119.981 115.700 -0.262 0.000 2.568 448 S HA 0.899 5.369 4.470 -0.000 0.000 0.302 448 S C -1.036 173.541 174.600 -0.039 0.000 1.082 448 S CA -0.772 57.214 58.200 -0.356 0.000 1.009 448 S CB 1.990 64.988 63.200 -0.337 0.000 1.069 448 S HN 0.836 nan 8.310 nan 0.000 0.500 449 W N 0.391 121.656 121.300 -0.058 0.000 3.038 449 W HA 0.792 5.452 4.660 -0.000 0.000 0.347 449 W C -1.919 174.590 176.519 -0.017 0.000 1.219 449 W CA -1.334 55.997 57.345 -0.023 0.000 1.142 449 W CB 0.369 29.832 29.460 0.006 0.000 1.484 449 W HN 0.599 nan 8.180 nan 0.000 0.586 450 L N 2.580 123.948 121.223 0.242 0.000 2.334 450 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 450 L C 0.104 177.103 176.870 0.215 0.000 1.075 450 L CA 0.321 55.237 54.840 0.127 0.000 0.804 450 L CB 0.550 42.663 42.059 0.091 0.000 1.174 450 L HN 0.777 nan 8.230 nan 0.000 0.438 451 E N 0.000 120.268 120.200 0.113 0.000 2.725 451 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 451 E CA 0.000 56.475 56.400 0.125 0.000 0.976 451 E CB 0.000 29.780 29.700 0.133 0.000 0.812 451 E HN 0.000 nan 8.360 nan 0.000 0.440