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 2r5o_1_B DATA FIRST_RESID 264 DATA SEQUENCE MSLDEIEDVY HTRPGYRPEE YRWGQGGAKI IDYHIQSAGV DFPPSLTGNQ DATA SEQUENCE QTDFLMKVVF EYDFDCVVPG ILIKTLDGLF LYGTNSFLAS EGRENISVSR DATA SEQUENCE GDVRVFKFSL PVDLNSGDYL LSFGISAGNP QTDMTPLDRR YDSIILHVTK DATA SEQUENCE SMDFWGVIDL KSSFTS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 264 M C 0.000 176.243 176.300 -0.095 0.000 1.140 264 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 264 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 265 S N 1.726 117.389 115.700 -0.062 0.000 2.442 265 S HA 0.552 5.022 4.470 0.001 0.000 0.297 265 S C 0.672 175.246 174.600 -0.043 0.000 1.131 265 S CA -0.710 57.459 58.200 -0.052 0.000 1.092 265 S CB 0.704 63.881 63.200 -0.038 0.000 0.998 265 S HN 0.768 nan 8.310 nan 0.000 0.478 266 L N 3.166 124.361 121.223 -0.046 0.000 2.376 266 L HA 0.006 4.346 4.340 0.001 0.000 0.219 266 L C 1.804 178.660 176.870 -0.023 0.000 1.133 266 L CA 0.871 55.688 54.840 -0.038 0.000 0.816 266 L CB -0.331 41.703 42.059 -0.042 0.000 0.933 266 L HN 0.723 nan 8.230 nan 0.000 0.449 267 D N -0.549 119.838 120.400 -0.022 0.000 2.340 267 D HA -0.050 4.590 4.640 0.001 0.000 0.220 267 D C 0.306 176.599 176.300 -0.012 0.000 1.039 267 D CA 0.098 54.089 54.000 -0.015 0.000 0.866 267 D CB 0.095 40.885 40.800 -0.016 0.000 0.913 267 D HN 0.301 nan 8.370 nan 0.000 0.523 268 E N 0.205 120.397 120.200 -0.013 0.000 2.171 268 E HA 0.400 4.751 4.350 0.001 0.000 0.271 268 E C 0.508 177.105 176.600 -0.005 0.000 0.916 268 E CA -0.538 55.857 56.400 -0.009 0.000 0.774 268 E CB 2.237 31.930 29.700 -0.012 0.000 1.128 268 E HN 0.221 nan 8.360 nan 0.000 0.403 269 I N -0.783 119.787 120.570 -0.001 0.000 4.081 269 I HA 0.322 4.493 4.170 0.001 0.000 0.333 269 I C 0.418 176.540 176.117 0.008 0.000 1.413 269 I CA -0.349 60.952 61.300 0.001 0.000 1.110 269 I CB 0.439 38.439 38.000 -0.000 0.000 1.082 269 I HN 0.333 nan 8.210 nan 0.000 0.402 270 E N 2.863 123.070 120.200 0.012 0.000 2.392 270 E HA -0.081 4.270 4.350 0.001 0.000 0.264 270 E C -0.414 176.208 176.600 0.038 0.000 1.024 270 E CA -0.238 56.176 56.400 0.023 0.000 0.903 270 E CB 0.629 30.342 29.700 0.020 0.000 0.963 270 E HN 0.211 nan 8.360 nan 0.000 0.432 271 D N 4.483 124.918 120.400 0.059 0.000 2.470 271 D HA 0.011 4.652 4.640 0.001 0.000 0.226 271 D C 0.429 176.812 176.300 0.138 0.000 1.196 271 D CA -0.141 53.916 54.000 0.095 0.000 0.979 271 D CB 0.479 41.328 40.800 0.082 0.000 1.059 271 D HN 0.285 nan 8.370 nan 0.000 0.515 272 V N 2.221 122.177 119.914 0.069 0.000 3.376 272 V HA 0.129 4.250 4.120 0.001 0.000 0.313 272 V C 1.768 177.780 176.094 -0.137 0.000 1.393 272 V CA -0.309 61.939 62.300 -0.088 0.000 1.125 272 V CB -1.139 30.622 31.823 -0.103 0.000 1.037 272 V HN 0.394 nan 8.190 nan 0.000 0.440 273 Y N 3.311 123.565 120.300 -0.077 0.000 2.151 273 Y HA -0.364 4.186 4.550 0.001 0.000 0.284 273 Y C 2.703 178.483 175.900 -0.200 0.000 1.166 273 Y CA 2.719 60.830 58.100 0.017 0.000 1.163 273 Y CB -0.228 38.338 38.460 0.178 0.000 0.974 273 Y HN 0.712 nan 8.280 nan 0.000 0.511 274 H N -2.448 116.484 119.070 -0.231 0.000 2.545 274 H HA -0.037 4.519 4.556 0.001 0.000 0.282 274 H C 1.818 176.869 175.328 -0.461 0.000 1.020 274 H CA 1.329 56.801 56.048 -0.959 0.000 1.243 274 H CB -0.869 28.493 29.762 -0.667 0.000 1.377 274 H HN 0.291 nan 8.280 nan 0.000 0.581 275 T N -2.229 111.903 114.554 -0.702 0.000 3.100 275 T HA 0.143 4.493 4.350 0.001 0.000 0.253 275 T C 0.937 175.450 174.700 -0.312 0.000 1.118 275 T CA -0.538 61.287 62.100 -0.458 0.000 1.058 275 T CB 0.075 68.664 68.868 -0.466 0.000 0.953 275 T HN 0.071 nan 8.240 nan 0.000 0.515 276 R N 2.157 122.456 120.500 -0.335 0.000 2.528 276 R HA 0.481 4.821 4.340 0.001 0.000 0.271 276 R C -2.855 173.211 176.300 -0.390 0.000 1.056 276 R CA -3.028 52.737 56.100 -0.558 0.000 1.117 276 R CB -0.395 29.324 30.300 -0.968 0.000 1.085 276 R HN 0.161 nan 8.270 nan 0.000 0.530 277 P HA 0.058 nan 4.420 nan 0.000 0.264 277 P C 0.608 177.897 177.300 -0.018 0.000 1.193 277 P CA 0.859 63.760 63.100 -0.332 0.000 0.763 277 P CB 0.443 31.869 31.700 -0.457 0.000 0.810 278 G N 1.740 110.598 108.800 0.097 0.000 2.199 278 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 278 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 278 G C 0.034 175.037 174.900 0.171 0.000 0.982 278 G CA -0.221 44.963 45.100 0.141 0.000 0.632 278 G HN 0.579 nan 8.290 nan 0.000 0.529 279 Y N 2.637 123.030 120.300 0.155 0.000 2.712 279 Y HA 0.466 5.017 4.550 0.001 0.000 0.333 279 Y C 0.913 176.889 175.900 0.127 0.000 1.225 279 Y CA 0.033 58.245 58.100 0.187 0.000 1.499 279 Y CB 0.445 39.050 38.460 0.242 0.000 1.288 279 Y HN 0.278 nan 8.280 nan 0.000 0.575 280 R N 7.846 127.866 120.500 -0.799 0.000 2.246 280 R HA 0.218 4.559 4.340 0.001 0.000 0.332 280 R C -2.107 173.687 176.300 -0.843 0.000 0.974 280 R CA -1.768 53.975 56.100 -0.594 0.000 0.837 280 R CB 1.071 31.169 30.300 -0.336 0.000 1.145 280 R HN 0.507 nan 8.270 nan 0.000 0.467 281 P HA -0.140 nan 4.420 nan 0.000 0.223 281 P C 0.084 177.356 177.300 -0.046 0.000 1.144 281 P CA 1.040 64.108 63.100 -0.054 0.000 0.783 281 P CB 0.355 32.109 31.700 0.090 0.000 0.771 282 E N -0.353 119.789 120.200 -0.097 0.000 2.516 282 E HA -0.067 4.284 4.350 0.001 0.000 0.199 282 E C 0.639 177.223 176.600 -0.027 0.000 1.069 282 E CA 0.038 56.409 56.400 -0.050 0.000 0.876 282 E CB -0.717 28.943 29.700 -0.066 0.000 0.843 282 E HN 0.469 nan 8.360 nan 0.000 0.530 283 E N 0.809 120.974 120.200 -0.058 0.000 2.508 283 E HA -0.178 4.172 4.350 0.001 0.000 0.266 283 E C -0.854 175.869 176.600 0.204 0.000 1.010 283 E CA 0.019 56.442 56.400 0.039 0.000 0.955 283 E CB 0.331 30.070 29.700 0.065 0.000 0.946 283 E HN 0.102 nan 8.360 nan 0.000 0.454 284 Y N 5.166 125.543 120.300 0.128 0.000 2.478 284 Y HA 0.298 4.849 4.550 0.001 0.000 0.329 284 Y C -0.756 175.331 175.900 0.313 0.000 0.967 284 Y CA -1.178 57.057 58.100 0.225 0.000 1.255 284 Y CB 0.405 39.042 38.460 0.296 0.000 1.103 284 Y HN 0.503 nan 8.280 nan 0.000 0.497 285 R N 7.025 127.575 120.500 0.083 0.000 2.368 285 R HA 0.455 4.795 4.340 0.001 0.000 0.302 285 R C -1.179 175.054 176.300 -0.112 0.000 1.002 285 R CA -0.359 55.700 56.100 -0.068 0.000 0.929 285 R CB 0.855 31.148 30.300 -0.011 0.000 1.073 285 R HN 0.812 nan 8.270 nan 0.000 0.464 286 W N 1.795 122.870 121.300 -0.375 0.000 2.959 286 W HA 0.695 5.356 4.660 0.001 0.000 0.358 286 W C -1.383 175.029 176.519 -0.178 0.000 1.228 286 W CA -0.742 56.427 57.345 -0.293 0.000 1.183 286 W CB 0.712 29.908 29.460 -0.440 0.000 1.467 286 W HN 0.896 nan 8.180 nan 0.000 0.578 287 G N -0.047 108.767 108.800 0.024 0.000 2.350 287 G HA2 0.054 4.014 3.960 0.001 0.000 0.305 287 G HA3 0.054 4.014 3.960 0.001 0.000 0.305 287 G C -0.484 174.427 174.900 0.020 0.000 1.479 287 G CA -0.653 44.349 45.100 -0.163 0.000 0.949 287 G HN 0.508 nan 8.290 nan 0.000 0.651 288 Q N -0.350 119.451 119.800 0.003 0.000 2.425 288 Q HA 0.371 4.712 4.340 0.001 0.000 0.204 288 Q C 1.354 177.379 176.000 0.043 0.000 0.933 288 Q CA 0.757 56.587 55.803 0.045 0.000 0.939 288 Q CB 0.571 29.336 28.738 0.045 0.000 1.044 288 Q HN 2.005 nan 8.270 nan 0.000 0.513 289 G N -0.699 108.116 108.800 0.024 0.000 2.756 289 G HA2 -0.031 3.929 3.960 0.001 0.000 0.678 289 G HA3 -0.031 3.929 3.960 0.001 0.000 0.678 289 G C 0.422 175.404 174.900 0.136 0.000 1.349 289 G CA -0.392 44.747 45.100 0.065 0.000 0.847 289 G HN 0.555 nan 8.290 nan 0.000 0.548 290 G N -1.977 106.963 108.800 0.233 0.000 2.213 290 G HA2 0.465 4.426 3.960 0.001 0.000 0.226 290 G HA3 0.465 4.426 3.960 0.001 0.000 0.226 290 G C 0.768 175.919 174.900 0.419 0.000 0.992 290 G CA 1.217 46.600 45.100 0.472 0.000 0.632 290 G HN 2.919 nan 8.290 nan 0.000 0.511 291 A N -0.739 122.171 122.820 0.150 0.000 2.612 291 A HA 0.816 5.136 4.320 0.001 0.000 0.293 291 A C -0.959 176.553 177.584 -0.121 0.000 1.075 291 A CA -0.331 51.677 52.037 -0.048 0.000 0.680 291 A CB 1.333 20.207 19.000 -0.210 0.000 1.279 291 A HN 0.481 nan 8.150 nan 0.000 0.411 292 K N 1.099 121.387 120.400 -0.186 0.000 2.482 292 K HA 0.517 4.837 4.320 0.001 0.000 0.251 292 K C -1.363 175.154 176.600 -0.139 0.000 0.936 292 K CA -0.406 55.803 56.287 -0.131 0.000 0.791 292 K CB 2.301 34.756 32.500 -0.074 0.000 1.213 292 K HN 0.600 nan 8.250 nan 0.000 0.428 293 I N 5.413 125.920 120.570 -0.105 0.000 2.347 293 I HA 0.070 4.241 4.170 0.001 0.000 0.294 293 I C 1.275 177.414 176.117 0.037 0.000 1.090 293 I CA 0.084 61.369 61.300 -0.025 0.000 1.314 293 I CB 0.127 38.123 38.000 -0.007 0.000 1.423 293 I HN 0.646 nan 8.210 nan 0.000 0.503 294 I N 0.767 121.394 120.570 0.095 0.000 4.057 294 I HA 0.456 4.627 4.170 0.001 0.000 0.334 294 I C 0.043 176.295 176.117 0.225 0.000 1.308 294 I CA 0.184 61.558 61.300 0.124 0.000 1.125 294 I CB 0.330 38.359 38.000 0.048 0.000 1.034 294 I HN 0.398 nan 8.210 nan 0.000 0.401 295 D N 0.253 120.833 120.400 0.300 0.000 2.653 295 D HA 0.394 5.035 4.640 0.001 0.000 0.258 295 D C -1.671 174.770 176.300 0.235 0.000 1.252 295 D CA -0.330 53.804 54.000 0.225 0.000 0.777 295 D CB 1.972 42.814 40.800 0.070 0.000 1.339 295 D HN 0.154 nan 8.370 nan 0.000 0.422 296 Y N -0.845 119.434 120.300 -0.036 0.000 2.655 296 Y HA 0.787 5.337 4.550 0.001 0.000 0.336 296 Y C -1.568 174.448 175.900 0.194 0.000 1.154 296 Y CA -0.983 57.108 58.100 -0.016 0.000 1.055 296 Y CB 1.567 39.979 38.460 -0.079 0.000 1.295 296 Y HN 0.441 nan 8.280 nan 0.000 0.465 297 H N 1.019 120.178 119.070 0.148 0.000 2.954 297 H HA 0.727 5.284 4.556 0.001 0.000 0.361 297 H C -1.854 173.429 175.328 -0.075 0.000 1.122 297 H CA -0.703 55.254 56.048 -0.153 0.000 1.217 297 H CB 1.705 31.331 29.762 -0.226 0.000 1.776 297 H HN 0.814 nan 8.280 nan 0.000 0.533 298 I N 4.537 124.698 120.570 -0.682 0.000 2.509 298 I HA 0.355 4.526 4.170 0.001 0.000 0.293 298 I C -1.030 174.745 176.117 -0.568 0.000 1.020 298 I CA -0.667 60.401 61.300 -0.386 0.000 1.088 298 I CB 1.917 39.858 38.000 -0.098 0.000 1.267 298 I HN 0.593 nan 8.210 nan 0.000 0.430 299 Q N 4.049 123.650 119.800 -0.331 0.000 2.377 299 Q HA 0.752 5.092 4.340 0.001 0.000 0.279 299 Q C -1.523 174.375 176.000 -0.171 0.000 1.049 299 Q CA -0.854 54.817 55.803 -0.220 0.000 0.825 299 Q CB 2.676 31.362 28.738 -0.088 0.000 1.401 299 Q HN 0.512 nan 8.270 nan 0.000 0.404 300 S N 0.277 115.910 115.700 -0.112 0.000 2.543 300 S HA 0.589 5.059 4.470 0.001 0.000 0.273 300 S C -0.735 173.841 174.600 -0.041 0.000 1.152 300 S CA 0.378 58.532 58.200 -0.077 0.000 0.910 300 S CB 1.463 64.616 63.200 -0.078 0.000 1.105 300 S HN 1.807 nan 8.310 nan 0.000 0.465 301 A N 2.202 125.006 122.820 -0.027 0.000 2.783 301 A HA 0.102 4.422 4.320 0.001 0.000 0.292 301 A C 1.700 179.277 177.584 -0.011 0.000 1.495 301 A CA 1.698 53.726 52.037 -0.014 0.000 0.787 301 A CB -2.264 16.732 19.000 -0.007 0.000 1.017 301 A HN 2.779 nan 8.150 nan 0.000 0.516 302 G N -3.907 104.883 108.800 -0.015 0.000 2.179 302 G HA2 0.035 3.995 3.960 0.001 0.000 0.260 302 G HA3 0.035 3.995 3.960 0.001 0.000 0.260 302 G C 0.247 175.143 174.900 -0.007 0.000 0.977 302 G CA 0.480 45.574 45.100 -0.010 0.000 0.641 302 G HN 1.880 nan 8.290 nan 0.000 0.533 303 V N 1.569 121.474 119.914 -0.014 0.000 2.417 303 V HA 0.428 4.549 4.120 0.001 0.000 0.291 303 V C -0.306 175.766 176.094 -0.037 0.000 1.024 303 V CA -1.261 61.035 62.300 -0.008 0.000 0.861 303 V CB 1.812 33.636 31.823 0.002 0.000 0.985 303 V HN 0.240 nan 8.190 nan 0.000 0.436 304 D N 4.520 124.909 120.400 -0.018 0.000 2.348 304 D HA 0.313 4.953 4.640 0.001 0.000 0.253 304 D C 0.085 176.332 176.300 -0.088 0.000 1.161 304 D CA 0.025 53.957 54.000 -0.115 0.000 0.876 304 D CB 0.741 41.570 40.800 0.048 0.000 1.160 304 D HN 0.476 nan 8.370 nan 0.000 0.459 305 F N -0.033 119.797 119.950 -0.200 0.000 2.797 305 F HA -0.188 4.339 4.527 0.001 0.000 0.273 305 F C -1.766 174.006 175.800 -0.047 0.000 1.020 305 F CA -0.498 57.420 58.000 -0.137 0.000 0.961 305 F CB -1.895 37.021 39.000 -0.140 0.000 1.020 305 F HN 0.244 nan 8.300 nan 0.000 0.840 306 P HA 0.025 nan 4.420 nan 0.000 0.266 306 P C -1.398 175.972 177.300 0.118 0.000 1.195 306 P CA -0.932 62.211 63.100 0.071 0.000 0.768 306 P CB 0.460 32.176 31.700 0.027 0.000 0.838 307 P HA -0.063 nan 4.420 nan 0.000 0.219 307 P C 0.261 177.672 177.300 0.185 0.000 1.150 307 P CA 1.074 64.260 63.100 0.144 0.000 0.814 307 P CB 0.284 32.039 31.700 0.091 0.000 0.787 308 S N -1.092 114.690 115.700 0.138 0.000 2.570 308 S HA 0.647 5.118 4.470 0.001 0.000 0.286 308 S C -0.575 174.094 174.600 0.115 0.000 1.099 308 S CA -0.927 57.367 58.200 0.156 0.000 0.913 308 S CB 1.521 64.800 63.200 0.131 0.000 1.085 308 S HN -0.105 nan 8.310 nan 0.000 0.480 309 L N 1.150 122.449 121.223 0.127 0.000 2.332 309 L HA 0.838 5.179 4.340 0.001 0.000 0.269 309 L C 0.348 177.276 176.870 0.097 0.000 1.016 309 L CA -0.599 54.298 54.840 0.094 0.000 0.809 309 L CB 2.047 44.172 42.059 0.110 0.000 1.280 309 L HN 0.890 nan 8.230 nan 0.000 0.447 310 T N -0.506 114.093 114.554 0.074 0.000 2.792 310 T HA 0.585 4.935 4.350 0.001 0.000 0.303 310 T C -0.398 174.339 174.700 0.062 0.000 1.310 310 T CA -0.141 62.007 62.100 0.079 0.000 1.007 310 T CB 1.796 70.706 68.868 0.070 0.000 1.335 310 T HN 0.763 nan 8.240 nan 0.000 0.504 311 G N 0.699 109.540 108.800 0.068 0.000 2.557 311 G HA2 0.470 4.431 3.960 0.001 0.000 0.292 311 G HA3 0.470 4.431 3.960 0.001 0.000 0.292 311 G C 0.032 174.943 174.900 0.019 0.000 1.237 311 G CA -0.269 44.850 45.100 0.032 0.000 0.978 311 G HN 0.957 nan 8.290 nan 0.000 0.498 312 N N -1.219 117.477 118.700 -0.007 0.000 2.782 312 N HA -0.166 4.575 4.740 0.001 0.000 0.251 312 N C 0.196 175.706 175.510 -0.000 0.000 1.101 312 N CA 1.676 54.721 53.050 -0.008 0.000 0.764 312 N CB -1.463 37.023 38.487 -0.001 0.000 1.122 312 N HN 0.991 nan 8.380 nan 0.000 0.561 313 Q N -1.870 117.932 119.800 0.003 0.000 2.522 313 Q HA 0.417 4.758 4.340 0.001 0.000 0.285 313 Q C -1.471 174.533 176.000 0.007 0.000 0.982 313 Q CA -1.020 54.785 55.803 0.004 0.000 0.805 313 Q CB 1.172 29.913 28.738 0.005 0.000 1.457 313 Q HN -0.119 nan 8.270 nan 0.000 0.394 314 Q N 1.006 120.810 119.800 0.006 0.000 2.293 314 Q HA 0.428 4.768 4.340 0.001 0.000 0.251 314 Q C -0.694 175.300 176.000 -0.010 0.000 0.930 314 Q CA 0.215 56.026 55.803 0.015 0.000 0.893 314 Q CB 1.739 30.488 28.738 0.018 0.000 1.215 314 Q HN 0.662 nan 8.270 nan 0.000 0.425 315 T N 2.188 116.735 114.554 -0.012 0.000 2.829 315 T HA 0.327 4.677 4.350 0.001 0.000 0.280 315 T C -0.833 173.770 174.700 -0.163 0.000 0.999 315 T CA -0.807 61.202 62.100 -0.153 0.000 0.983 315 T CB 1.041 69.752 68.868 -0.261 0.000 0.968 315 T HN 0.262 nan 8.240 nan 0.000 0.446 316 D N 2.070 122.337 120.400 -0.223 0.000 2.233 316 D HA 0.369 5.010 4.640 0.001 0.000 0.240 316 D C -0.848 175.338 176.300 -0.190 0.000 1.074 316 D CA -0.214 53.743 54.000 -0.072 0.000 0.838 316 D CB 1.151 41.951 40.800 0.000 0.000 1.124 316 D HN 0.353 nan 8.370 nan 0.000 0.475 317 F N 1.965 122.082 119.950 0.278 0.000 2.375 317 F HA 0.349 4.877 4.527 0.001 0.000 0.361 317 F C -0.136 175.950 175.800 0.476 0.000 1.117 317 F CA -0.843 57.412 58.000 0.424 0.000 1.037 317 F CB 0.899 40.179 39.000 0.467 0.000 1.192 317 F HN -0.015 nan 8.300 nan 0.000 0.452 318 L N 5.059 126.561 121.223 0.465 0.000 2.329 318 L HA 0.686 5.026 4.340 0.001 0.000 0.279 318 L C -0.254 176.628 176.870 0.020 0.000 1.014 318 L CA -0.667 54.317 54.840 0.239 0.000 0.814 318 L CB 1.793 43.939 42.059 0.144 0.000 1.257 318 L HN 0.565 nan 8.230 nan 0.000 0.424 319 M N 1.057 120.596 119.600 -0.101 0.000 2.464 319 M HA 0.635 5.115 4.480 0.001 0.000 0.308 319 M C -1.018 175.275 176.300 -0.011 0.000 1.127 319 M CA -0.750 54.413 55.300 -0.229 0.000 0.913 319 M CB 2.297 34.553 32.600 -0.574 0.000 1.689 319 M HN 0.411 nan 8.290 nan 0.000 0.445 320 K N 2.488 122.897 120.400 0.016 0.000 2.244 320 K HA 0.752 5.072 4.320 0.001 0.000 0.260 320 K C -1.870 174.740 176.600 0.016 0.000 0.951 320 K CA -0.659 55.623 56.287 -0.008 0.000 0.826 320 K CB 1.911 34.407 32.500 -0.007 0.000 1.108 320 K HN 0.766 nan 8.250 nan 0.000 0.433 321 V N 3.960 123.860 119.914 -0.022 0.000 2.656 321 V HA 0.373 4.494 4.120 0.001 0.000 0.307 321 V C -0.898 175.070 176.094 -0.210 0.000 1.051 321 V CA -1.055 61.163 62.300 -0.136 0.000 0.893 321 V CB 1.698 33.425 31.823 -0.159 0.000 0.999 321 V HN 0.590 nan 8.190 nan 0.000 0.426 322 V N 5.236 124.993 119.914 -0.261 0.000 2.435 322 V HA 0.651 4.772 4.120 0.001 0.000 0.290 322 V C -1.120 174.797 176.094 -0.296 0.000 1.030 322 V CA -0.282 61.925 62.300 -0.155 0.000 0.881 322 V CB 1.352 33.145 31.823 -0.049 0.000 0.983 322 V HN 0.652 nan 8.190 nan 0.000 0.445 323 F N 4.543 124.565 119.950 0.119 0.000 2.436 323 F HA 0.518 5.045 4.527 0.001 0.000 0.340 323 F C 1.162 177.030 175.800 0.113 0.000 1.113 323 F CA -0.394 57.723 58.000 0.196 0.000 1.022 323 F CB 1.918 41.082 39.000 0.273 0.000 1.128 323 F HN 0.578 nan 8.300 nan 0.000 0.466 324 E N 1.679 122.036 120.200 0.262 0.000 2.472 324 E HA 0.087 4.438 4.350 0.001 0.000 0.196 324 E C -0.986 175.330 176.600 -0.473 0.000 1.033 324 E CA 0.326 56.675 56.400 -0.086 0.000 0.886 324 E CB 0.442 30.069 29.700 -0.123 0.000 0.944 324 E HN 0.504 nan 8.360 nan 0.000 0.492 325 Y N 0.107 120.428 120.300 0.036 0.000 2.609 325 Y HA 0.222 4.772 4.550 0.001 0.000 0.342 325 Y C -0.249 175.421 175.900 -0.384 0.000 1.058 325 Y CA -1.555 56.383 58.100 -0.270 0.000 1.055 325 Y CB 1.081 39.203 38.460 -0.563 0.000 1.292 325 Y HN -0.222 nan 8.280 nan 0.000 0.476 326 D N 1.407 121.685 120.400 -0.205 0.000 2.424 326 D HA 0.246 4.887 4.640 0.001 0.000 0.244 326 D C -1.175 174.844 176.300 -0.468 0.000 1.134 326 D CA 0.942 54.819 54.000 -0.205 0.000 0.881 326 D CB 0.198 40.931 40.800 -0.112 0.000 1.191 326 D HN 0.207 nan 8.370 nan 0.000 0.445 327 F N 0.462 120.421 119.950 0.015 0.000 2.561 327 F HA 0.165 4.693 4.527 0.001 0.000 0.313 327 F C 1.025 176.802 175.800 -0.038 0.000 1.126 327 F CA -0.870 57.128 58.000 -0.003 0.000 0.918 327 F CB 1.833 40.830 39.000 -0.004 0.000 1.199 327 F HN 0.034 nan 8.300 nan 0.000 0.444 328 D N 0.752 121.248 120.400 0.160 0.000 2.269 328 D HA 0.048 4.688 4.640 0.001 0.000 0.208 328 D C -0.274 176.064 176.300 0.063 0.000 0.963 328 D CA 1.317 55.365 54.000 0.080 0.000 0.864 328 D CB 0.202 41.037 40.800 0.057 0.000 0.936 328 D HN 0.257 nan 8.370 nan 0.000 0.505 329 C N 0.435 119.780 119.300 0.075 0.000 2.516 329 C HA 0.584 5.044 4.460 0.001 0.000 0.338 329 C C -0.390 174.583 174.990 -0.028 0.000 1.132 329 C CA -1.238 57.792 59.018 0.021 0.000 1.310 329 C CB 1.059 28.809 27.740 0.016 0.000 1.898 329 C HN 0.097 nan 8.230 nan 0.000 0.452 330 V N 1.909 121.785 119.914 -0.062 0.000 2.680 330 V HA 0.961 5.081 4.120 0.001 0.000 0.309 330 V C -0.934 175.089 176.094 -0.118 0.000 1.052 330 V CA -0.456 61.778 62.300 -0.111 0.000 0.908 330 V CB 1.862 33.609 31.823 -0.126 0.000 1.001 330 V HN 0.537 nan 8.190 nan 0.000 0.431 331 V N 6.091 125.928 119.914 -0.129 0.000 2.398 331 V HA 0.469 4.589 4.120 0.001 0.000 0.282 331 V C -2.347 173.668 176.094 -0.132 0.000 1.014 331 V CA -1.210 61.025 62.300 -0.108 0.000 0.838 331 V CB 1.760 33.558 31.823 -0.041 0.000 1.018 331 V HN 0.929 nan 8.190 nan 0.000 0.432 332 P HA 0.481 nan 4.420 nan 0.000 0.274 332 P C -0.041 177.374 177.300 0.192 0.000 1.231 332 P CA 0.213 63.261 63.100 -0.087 0.000 0.790 332 P CB 1.978 33.486 31.700 -0.320 0.000 0.951 333 G N 0.902 109.804 108.800 0.171 0.000 2.690 333 G HA2 0.661 4.621 3.960 0.001 0.000 0.291 333 G HA3 0.661 4.621 3.960 0.001 0.000 0.291 333 G C -1.910 172.894 174.900 -0.160 0.000 1.403 333 G CA -0.661 44.448 45.100 0.015 0.000 0.864 333 G HN 0.582 nan 8.290 nan 0.000 0.480 334 I N -0.393 119.902 120.570 -0.458 0.000 2.769 334 I HA 0.723 4.894 4.170 0.001 0.000 0.298 334 I C -1.478 174.419 176.117 -0.368 0.000 1.128 334 I CA -1.291 59.699 61.300 -0.517 0.000 1.031 334 I CB 2.219 39.668 38.000 -0.917 0.000 1.235 334 I HN 0.389 nan 8.210 nan 0.000 0.423 335 L N 7.289 128.313 121.223 -0.333 0.000 2.455 335 L HA 0.588 4.929 4.340 0.001 0.000 0.264 335 L C -1.186 175.481 176.870 -0.339 0.000 0.968 335 L CA -0.533 54.157 54.840 -0.250 0.000 0.827 335 L CB 2.264 44.193 42.059 -0.217 0.000 1.317 335 L HN 0.419 nan 8.230 nan 0.000 0.407 336 I N 2.309 122.723 120.570 -0.260 0.000 2.436 336 I HA 0.460 4.630 4.170 0.001 0.000 0.289 336 I C -0.508 175.492 176.117 -0.194 0.000 1.010 336 I CA -0.537 60.637 61.300 -0.211 0.000 1.098 336 I CB 2.060 39.979 38.000 -0.134 0.000 1.266 336 I HN 0.559 nan 8.210 nan 0.000 0.434 337 K N 2.990 123.285 120.400 -0.175 0.000 2.350 337 K HA 0.545 4.865 4.320 0.001 0.000 0.241 337 K C -0.246 176.388 176.600 0.058 0.000 0.994 337 K CA -0.826 55.388 56.287 -0.122 0.000 0.839 337 K CB 2.127 34.474 32.500 -0.255 0.000 1.244 337 K HN 0.677 nan 8.250 nan 0.000 0.443 338 T N -0.995 113.601 114.554 0.070 0.000 2.802 338 T HA 0.047 4.397 4.350 0.001 0.000 0.305 338 T C 1.224 175.868 174.700 -0.092 0.000 1.053 338 T CA -0.540 61.564 62.100 0.007 0.000 1.058 338 T CB 0.449 69.318 68.868 0.003 0.000 0.988 338 T HN 0.418 nan 8.240 nan 0.000 0.539 339 L N 0.496 121.616 121.223 -0.171 0.000 2.079 339 L HA -0.033 4.308 4.340 0.001 0.000 0.210 339 L C 1.893 178.700 176.870 -0.105 0.000 1.081 339 L CA 1.842 56.594 54.840 -0.147 0.000 0.752 339 L CB -0.687 41.276 42.059 -0.160 0.000 0.896 339 L HN 0.707 nan 8.230 nan 0.000 0.433 340 D N -0.818 119.533 120.400 -0.082 0.000 2.328 340 D HA 0.166 4.806 4.640 0.001 0.000 0.226 340 D C 1.518 177.795 176.300 -0.039 0.000 1.066 340 D CA 0.929 54.897 54.000 -0.055 0.000 0.861 340 D CB 0.301 41.078 40.800 -0.039 0.000 0.912 340 D HN 0.463 nan 8.370 nan 0.000 0.521 341 G N 1.103 109.873 108.800 -0.050 0.000 2.163 341 G HA2 -0.253 3.708 3.960 0.001 0.000 0.213 341 G HA3 -0.253 3.708 3.960 0.001 0.000 0.213 341 G C 0.200 175.105 174.900 0.008 0.000 0.991 341 G CA -0.176 44.900 45.100 -0.040 0.000 0.653 341 G HN 0.369 nan 8.290 nan 0.000 0.518 342 L N 1.201 122.441 121.223 0.030 0.000 2.410 342 L HA 0.660 5.001 4.340 0.001 0.000 0.273 342 L C 0.407 177.352 176.870 0.125 0.000 1.144 342 L CA -0.960 53.934 54.840 0.090 0.000 0.863 342 L CB 0.199 42.311 42.059 0.088 0.000 1.140 342 L HN 0.085 nan 8.230 nan 0.000 0.463 343 F N 5.591 125.578 119.950 0.061 0.000 2.502 343 F HA 0.152 4.679 4.527 0.001 0.000 0.371 343 F C 0.576 176.417 175.800 0.069 0.000 1.083 343 F CA 0.024 58.061 58.000 0.062 0.000 1.174 343 F CB 0.538 39.571 39.000 0.054 0.000 1.096 343 F HN 0.472 nan 8.300 nan 0.000 0.545 344 L N 4.901 126.348 121.223 0.374 0.000 2.262 344 L HA 0.094 4.434 4.340 0.001 0.000 0.197 344 L C -0.834 176.272 176.870 0.394 0.000 1.073 344 L CA 0.185 55.206 54.840 0.301 0.000 0.800 344 L CB 0.023 42.196 42.059 0.190 0.000 0.987 344 L HN 0.493 nan 8.230 nan 0.000 0.470 345 Y N 0.047 120.508 120.300 0.268 0.000 2.348 345 Y HA 0.590 5.141 4.550 0.001 0.000 0.321 345 Y C -0.600 175.460 175.900 0.266 0.000 1.163 345 Y CA -1.046 57.163 58.100 0.182 0.000 1.070 345 Y CB 1.496 39.974 38.460 0.028 0.000 1.250 345 Y HN -0.083 nan 8.280 nan 0.000 0.425 346 G N 2.834 111.473 108.800 -0.268 0.000 2.591 346 G HA2 0.590 4.551 3.960 0.001 0.000 0.306 346 G HA3 0.590 4.551 3.960 0.001 0.000 0.306 346 G C -1.472 173.050 174.900 -0.632 0.000 1.334 346 G CA -0.657 44.261 45.100 -0.303 0.000 0.981 346 G HN 0.694 nan 8.290 nan 0.000 0.491 347 T N -0.482 113.756 114.554 -0.527 0.000 2.754 347 T HA 0.704 5.055 4.350 0.001 0.000 0.296 347 T C -1.121 173.513 174.700 -0.110 0.000 1.205 347 T CA -0.578 61.346 62.100 -0.293 0.000 1.009 347 T CB 1.848 70.573 68.868 -0.238 0.000 1.368 347 T HN 1.095 nan 8.240 nan 0.000 0.509 348 N N -1.188 117.572 118.700 0.101 0.000 3.039 348 N HA 0.336 5.076 4.740 0.001 0.000 0.257 348 N C 0.892 176.593 175.510 0.319 0.000 1.497 348 N CA -0.025 53.166 53.050 0.236 0.000 0.861 348 N CB 0.548 39.110 38.487 0.126 0.000 1.479 348 N HN 0.460 nan 8.380 nan 0.000 0.547 349 S N -0.831 115.022 115.700 0.255 0.000 2.399 349 S HA -0.166 4.304 4.470 0.001 0.000 0.231 349 S C 1.472 176.144 174.600 0.121 0.000 1.022 349 S CA 0.764 59.038 58.200 0.124 0.000 0.983 349 S CB -0.821 62.382 63.200 0.006 0.000 0.803 349 S HN 0.508 nan 8.310 nan 0.000 0.480 350 F N 2.294 122.259 119.950 0.025 0.000 2.134 350 F HA 0.111 4.639 4.527 0.001 0.000 0.299 350 F C 1.857 177.672 175.800 0.026 0.000 1.097 350 F CA 1.259 59.267 58.000 0.013 0.000 1.264 350 F CB -0.245 38.755 39.000 -0.000 0.000 1.001 350 F HN 0.146 nan 8.300 nan 0.000 0.479 351 L N -0.494 120.787 121.223 0.097 0.000 2.131 351 L HA 0.013 4.354 4.340 0.001 0.000 0.206 351 L C 2.559 179.432 176.870 0.005 0.000 1.087 351 L CA 1.002 55.851 54.840 0.015 0.000 0.767 351 L CB -0.882 41.242 42.059 0.108 0.000 0.917 351 L HN 0.195 nan 8.230 nan 0.000 0.441 352 A N -1.256 121.611 122.820 0.078 0.000 2.147 352 A HA 0.128 4.449 4.320 0.001 0.000 0.211 352 A C 1.258 178.869 177.584 0.045 0.000 1.160 352 A CA 0.013 52.116 52.037 0.110 0.000 0.781 352 A CB -0.029 19.116 19.000 0.243 0.000 0.842 352 A HN 0.250 nan 8.150 nan 0.000 0.475 353 S N 0.930 116.628 115.700 -0.002 0.000 2.565 353 S HA 0.170 4.640 4.470 0.001 0.000 0.276 353 S C 0.825 175.400 174.600 -0.042 0.000 1.326 353 S CA -0.475 57.711 58.200 -0.024 0.000 1.045 353 S CB 0.880 64.059 63.200 -0.035 0.000 0.918 353 S HN 0.426 nan 8.310 nan 0.000 0.505 354 E N 1.891 122.075 120.200 -0.027 0.000 2.046 354 E HA -0.014 4.336 4.350 0.001 0.000 0.190 354 E C 1.295 177.870 176.600 -0.042 0.000 0.982 354 E CA 0.579 56.961 56.400 -0.030 0.000 0.800 354 E CB -0.534 29.157 29.700 -0.015 0.000 0.756 354 E HN 0.713 nan 8.360 nan 0.000 0.449 355 G N 0.219 108.998 108.800 -0.034 0.000 2.539 355 G HA2 0.197 4.158 3.960 0.001 0.000 0.258 355 G HA3 0.197 4.158 3.960 0.001 0.000 0.258 355 G C 0.389 175.260 174.900 -0.050 0.000 1.202 355 G CA -0.462 44.618 45.100 -0.033 0.000 0.851 355 G HN 0.067 nan 8.290 nan 0.000 0.556 356 R N -0.234 120.241 120.500 -0.041 0.000 2.432 356 R HA 0.127 4.467 4.340 0.001 0.000 0.260 356 R C -0.279 176.023 176.300 0.003 0.000 0.935 356 R CA -0.230 55.842 56.100 -0.046 0.000 1.080 356 R CB 0.538 30.810 30.300 -0.048 0.000 1.155 356 R HN 0.477 nan 8.270 nan 0.000 0.531 357 E N 1.538 121.743 120.200 0.007 0.000 2.373 357 E HA 0.043 4.394 4.350 0.001 0.000 0.267 357 E C -0.325 176.297 176.600 0.037 0.000 1.032 357 E CA -0.104 56.309 56.400 0.022 0.000 0.889 357 E CB 0.363 30.073 29.700 0.016 0.000 0.984 357 E HN -0.029 nan 8.360 nan 0.000 0.425 358 N N 1.569 120.295 118.700 0.044 0.000 2.454 358 N HA 0.049 4.790 4.740 0.001 0.000 0.254 358 N C -0.311 175.219 175.510 0.032 0.000 1.228 358 N CA 0.152 53.229 53.050 0.045 0.000 0.900 358 N CB 0.330 38.841 38.487 0.040 0.000 1.089 358 N HN 0.379 nan 8.380 nan 0.000 0.449 359 I N 1.095 121.682 120.570 0.028 0.000 2.337 359 I HA 0.060 4.230 4.170 0.001 0.000 0.291 359 I C 0.641 176.760 176.117 0.003 0.000 1.046 359 I CA -0.320 60.998 61.300 0.030 0.000 1.324 359 I CB 0.341 38.374 38.000 0.056 0.000 1.409 359 I HN 0.430 nan 8.210 nan 0.000 0.494 360 S N 6.539 122.238 115.700 -0.001 0.000 2.593 360 S HA 0.855 5.325 4.470 0.001 0.000 0.297 360 S C -0.378 174.185 174.600 -0.063 0.000 1.112 360 S CA -0.677 57.513 58.200 -0.016 0.000 1.043 360 S CB 2.154 65.356 63.200 0.003 0.000 1.054 360 S HN 0.509 nan 8.310 nan 0.000 0.516 361 V N -1.167 118.693 119.914 -0.090 0.000 3.078 361 V HA 0.868 4.988 4.120 0.001 0.000 0.311 361 V C -0.517 175.545 176.094 -0.052 0.000 1.138 361 V CA -0.744 61.469 62.300 -0.145 0.000 1.007 361 V CB 1.475 33.000 31.823 -0.496 0.000 1.045 361 V HN 0.921 nan 8.190 nan 0.000 0.432 362 S N 1.217 116.902 115.700 -0.025 0.000 2.593 362 S HA 0.619 5.090 4.470 0.001 0.000 0.297 362 S C -0.142 174.478 174.600 0.034 0.000 1.112 362 S CA -0.794 57.404 58.200 -0.004 0.000 1.043 362 S CB 1.445 64.643 63.200 -0.004 0.000 1.054 362 S HN 1.031 nan 8.310 nan 0.000 0.516 363 R N 0.577 121.079 120.500 0.004 0.000 2.494 363 R HA 0.208 4.549 4.340 0.001 0.000 0.291 363 R C 1.249 177.561 176.300 0.020 0.000 0.953 363 R CA 1.569 57.665 56.100 -0.007 0.000 1.098 363 R CB -0.597 29.657 30.300 -0.078 0.000 0.911 363 R HN 1.032 nan 8.270 nan 0.000 0.407 364 G N 2.879 111.710 108.800 0.051 0.000 2.225 364 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 364 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 364 G C -0.328 174.629 174.900 0.095 0.000 0.988 364 G CA 0.238 45.367 45.100 0.049 0.000 0.625 364 G HN 0.697 nan 8.290 nan 0.000 0.527 365 D N 0.341 120.832 120.400 0.151 0.000 2.414 365 D HA 0.452 5.093 4.640 0.001 0.000 0.242 365 D C 0.460 176.908 176.300 0.246 0.000 1.129 365 D CA 0.287 54.386 54.000 0.165 0.000 0.885 365 D CB 1.664 42.552 40.800 0.146 0.000 1.198 365 D HN 0.225 nan 8.370 nan 0.000 0.437 366 V N 4.200 124.199 119.914 0.141 0.000 2.448 366 V HA 0.468 4.588 4.120 0.001 0.000 0.295 366 V C 0.238 176.361 176.094 0.047 0.000 1.025 366 V CA -0.740 61.619 62.300 0.097 0.000 0.859 366 V CB 1.480 33.319 31.823 0.026 0.000 0.988 366 V HN 0.354 nan 8.190 nan 0.000 0.431 367 R N 2.974 123.485 120.500 0.018 0.000 2.807 367 R HA 0.757 5.097 4.340 0.001 0.000 0.276 367 R C -1.394 174.630 176.300 -0.459 0.000 0.979 367 R CA -0.776 55.185 56.100 -0.233 0.000 0.928 367 R CB 2.467 32.597 30.300 -0.282 0.000 1.191 367 R HN 0.442 nan 8.270 nan 0.000 0.471 368 V N 3.125 122.715 119.914 -0.540 0.000 2.495 368 V HA 0.524 4.645 4.120 0.001 0.000 0.298 368 V C -0.898 174.836 176.094 -0.600 0.000 1.031 368 V CA -0.617 61.412 62.300 -0.452 0.000 0.871 368 V CB 1.351 33.050 31.823 -0.207 0.000 0.988 368 V HN 0.466 nan 8.190 nan 0.000 0.432 369 F N 3.281 123.240 119.950 0.016 0.000 2.482 369 F HA 0.625 5.152 4.527 0.001 0.000 0.331 369 F C 0.118 175.904 175.800 -0.023 0.000 1.115 369 F CA -0.853 57.131 58.000 -0.026 0.000 0.955 369 F CB 1.745 40.755 39.000 0.016 0.000 1.136 369 F HN 0.272 nan 8.300 nan 0.000 0.452 370 K N 3.819 124.251 120.400 0.054 0.000 2.463 370 K HA 0.545 4.866 4.320 0.001 0.000 0.255 370 K C -1.946 174.625 176.600 -0.049 0.000 0.942 370 K CA -0.436 55.901 56.287 0.084 0.000 0.814 370 K CB 0.929 33.464 32.500 0.058 0.000 1.122 370 K HN 0.513 nan 8.250 nan 0.000 0.425 371 F N 1.713 121.853 119.950 0.318 0.000 2.427 371 F HA 0.327 4.855 4.527 0.001 0.000 0.346 371 F C 0.092 176.100 175.800 0.346 0.000 1.120 371 F CA -0.477 57.709 58.000 0.311 0.000 1.033 371 F CB 2.145 41.346 39.000 0.334 0.000 1.126 371 F HN 0.290 nan 8.300 nan 0.000 0.462 372 S N 4.855 120.783 115.700 0.380 0.000 2.478 372 S HA 0.874 5.344 4.470 0.001 0.000 0.312 372 S C -1.008 173.748 174.600 0.260 0.000 1.094 372 S CA -0.670 57.700 58.200 0.284 0.000 1.081 372 S CB 1.424 64.716 63.200 0.152 0.000 1.007 372 S HN 0.531 nan 8.310 nan 0.000 0.475 373 L N 0.346 121.723 121.223 0.256 0.000 2.582 373 L HA 0.790 5.131 4.340 0.001 0.000 0.257 373 L C -3.245 173.702 176.870 0.128 0.000 0.974 373 L CA -2.055 52.886 54.840 0.169 0.000 0.851 373 L CB 1.208 43.362 42.059 0.159 0.000 1.424 373 L HN 0.249 nan 8.230 nan 0.000 0.412 374 P HA 0.231 nan 4.420 nan 0.000 0.287 374 P C -0.464 176.840 177.300 0.007 0.000 1.281 374 P CA -0.213 62.901 63.100 0.023 0.000 0.781 374 P CB 1.629 33.322 31.700 -0.013 0.000 0.903 375 V N 4.015 123.951 119.914 0.037 0.000 2.055 375 V HA 0.029 4.149 4.120 0.001 0.000 0.248 375 V C 0.743 176.826 176.094 -0.019 0.000 1.476 375 V CA 0.445 62.755 62.300 0.018 0.000 1.417 375 V CB -1.102 30.772 31.823 0.085 0.000 1.465 375 V HN 0.462 nan 8.190 nan 0.000 0.502 376 D N 3.242 123.598 120.400 -0.072 0.000 2.856 376 D HA 0.213 4.853 4.640 0.001 0.000 0.242 376 D C 0.264 176.510 176.300 -0.090 0.000 1.226 376 D CA 0.286 54.220 54.000 -0.111 0.000 0.855 376 D CB 0.341 41.024 40.800 -0.194 0.000 1.065 376 D HN 0.418 nan 8.370 nan 0.000 0.462 377 L N 0.251 121.477 121.223 0.005 0.000 2.360 377 L HA 0.241 4.581 4.340 0.001 0.000 0.271 377 L C 1.056 178.145 176.870 0.364 0.000 1.057 377 L CA -0.857 54.025 54.840 0.070 0.000 0.803 377 L CB 0.947 42.836 42.059 -0.283 0.000 1.207 377 L HN -0.097 nan 8.230 nan 0.000 0.445 378 N N 0.423 119.393 118.700 0.449 0.000 2.381 378 N HA 0.015 4.756 4.740 0.001 0.000 0.241 378 N C -0.455 175.226 175.510 0.284 0.000 1.279 378 N CA 0.035 53.262 53.050 0.295 0.000 0.896 378 N CB 0.789 39.384 38.487 0.179 0.000 1.118 378 N HN 0.522 nan 8.380 nan 0.000 0.438 379 S N -0.007 115.778 115.700 0.142 0.000 2.558 379 S HA 0.460 4.931 4.470 0.001 0.000 0.288 379 S C 0.691 175.383 174.600 0.152 0.000 1.318 379 S CA 0.362 58.653 58.200 0.152 0.000 1.056 379 S CB 0.343 63.582 63.200 0.065 0.000 0.853 379 S HN 0.809 nan 8.310 nan 0.000 0.505 380 G N 2.264 111.157 108.800 0.154 0.000 2.356 380 G HA2 0.300 4.261 3.960 0.001 0.000 0.288 380 G HA3 0.300 4.261 3.960 0.001 0.000 0.288 380 G C -2.409 172.461 174.900 -0.050 0.000 1.302 380 G CA -0.919 44.167 45.100 -0.023 0.000 0.887 380 G HN 0.530 nan 8.290 nan 0.000 0.521 381 D N -0.240 119.999 120.400 -0.268 0.000 2.185 381 D HA 0.736 5.377 4.640 0.001 0.000 0.247 381 D C -0.974 175.000 176.300 -0.544 0.000 1.027 381 D CA 0.236 54.121 54.000 -0.191 0.000 0.861 381 D CB 1.437 42.197 40.800 -0.068 0.000 1.202 381 D HN 0.335 nan 8.370 nan 0.000 0.453 382 Y N -0.146 120.120 120.300 -0.055 0.000 2.553 382 Y HA 0.483 5.033 4.550 0.001 0.000 0.347 382 Y C -0.371 175.448 175.900 -0.136 0.000 1.019 382 Y CA -1.068 56.983 58.100 -0.081 0.000 1.032 382 Y CB 1.537 39.964 38.460 -0.056 0.000 1.284 382 Y HN 0.038 nan 8.280 nan 0.000 0.466 383 L N 3.515 124.726 121.223 -0.019 0.000 2.296 383 L HA 0.511 4.851 4.340 0.001 0.000 0.286 383 L C -1.076 175.678 176.870 -0.193 0.000 1.023 383 L CA -0.784 53.972 54.840 -0.139 0.000 0.812 383 L CB 1.427 43.361 42.059 -0.208 0.000 1.223 383 L HN 0.395 nan 8.230 nan 0.000 0.421 384 L N 2.674 123.759 121.223 -0.230 0.000 2.317 384 L HA 0.635 4.976 4.340 0.001 0.000 0.281 384 L C -0.393 176.270 176.870 -0.345 0.000 1.024 384 L CA 0.352 54.989 54.840 -0.339 0.000 0.810 384 L CB 1.943 43.776 42.059 -0.378 0.000 1.240 384 L HN 0.528 nan 8.230 nan 0.000 0.427 385 S N 3.659 119.127 115.700 -0.387 0.000 2.542 385 S HA 0.741 5.211 4.470 0.001 0.000 0.293 385 S C -1.163 173.228 174.600 -0.348 0.000 1.089 385 S CA -0.291 57.770 58.200 -0.231 0.000 0.961 385 S CB 1.233 64.415 63.200 -0.030 0.000 1.062 385 S HN 0.376 nan 8.310 nan 0.000 0.483 386 F N 0.827 120.786 119.950 0.016 0.000 2.546 386 F HA 0.810 5.337 4.527 0.001 0.000 0.320 386 F C 0.774 176.556 175.800 -0.030 0.000 1.076 386 F CA -0.441 57.571 58.000 0.021 0.000 0.928 386 F CB 2.220 41.314 39.000 0.156 0.000 1.189 386 F HN 0.736 nan 8.300 nan 0.000 0.465 387 G N 1.330 110.228 108.800 0.164 0.000 2.690 387 G HA2 0.691 4.652 3.960 0.001 0.000 0.291 387 G HA3 0.691 4.652 3.960 0.001 0.000 0.291 387 G C -2.410 172.482 174.900 -0.014 0.000 1.403 387 G CA -0.727 44.363 45.100 -0.017 0.000 0.864 387 G HN 0.522 nan 8.290 nan 0.000 0.480 388 I N 0.084 120.593 120.570 -0.101 0.000 2.569 388 I HA 0.697 4.867 4.170 0.001 0.000 0.290 388 I C -0.445 175.585 176.117 -0.145 0.000 1.088 388 I CA -0.299 60.946 61.300 -0.093 0.000 1.047 388 I CB 2.193 40.159 38.000 -0.058 0.000 1.237 388 I HN 0.421 nan 8.210 nan 0.000 0.421 389 S N 4.929 120.549 115.700 -0.134 0.000 2.600 389 S HA 1.020 5.490 4.470 0.001 0.000 0.300 389 S C -0.882 173.599 174.600 -0.198 0.000 1.087 389 S CA -0.412 57.690 58.200 -0.162 0.000 0.965 389 S CB 1.852 64.973 63.200 -0.131 0.000 1.089 389 S HN 0.919 nan 8.310 nan 0.000 0.496 390 A N 0.421 123.069 122.820 -0.287 0.000 2.609 390 A HA 1.010 5.330 4.320 0.001 0.000 0.291 390 A C -0.143 177.287 177.584 -0.257 0.000 1.096 390 A CA -0.145 51.640 52.037 -0.420 0.000 0.684 390 A CB 1.301 19.636 19.000 -1.109 0.000 1.282 390 A HN 1.437 nan 8.150 nan 0.000 0.412 391 G N 0.054 108.811 108.800 -0.073 0.000 2.360 391 G HA2 0.431 4.392 3.960 0.001 0.000 0.276 391 G HA3 0.431 4.392 3.960 0.001 0.000 0.276 391 G C -1.910 173.059 174.900 0.116 0.000 1.256 391 G CA 0.004 45.156 45.100 0.087 0.000 0.890 391 G HN 1.083 nan 8.290 nan 0.000 0.486 392 N N -0.101 118.641 118.700 0.070 0.000 2.264 392 N HA 0.455 5.195 4.740 0.001 0.000 0.288 392 N C -2.114 173.411 175.510 0.024 0.000 1.094 392 N CA -1.467 51.616 53.050 0.055 0.000 0.817 392 N CB 2.907 41.427 38.487 0.056 0.000 1.604 392 N HN 0.009 nan 8.380 nan 0.000 0.473 393 P HA -0.110 nan 4.420 nan 0.000 0.217 393 P C 0.489 177.792 177.300 0.006 0.000 1.148 393 P CA 1.566 64.672 63.100 0.009 0.000 0.828 393 P CB 0.341 32.050 31.700 0.016 0.000 0.783 394 Q N -1.548 118.258 119.800 0.010 0.000 2.403 394 Q HA 0.035 4.375 4.340 0.001 0.000 0.203 394 Q C 1.295 177.298 176.000 0.005 0.000 0.932 394 Q CA 0.999 56.806 55.803 0.007 0.000 0.945 394 Q CB -0.054 28.689 28.738 0.008 0.000 1.045 394 Q HN 0.426 nan 8.270 nan 0.000 0.511 395 T N -2.037 112.521 114.554 0.007 0.000 2.638 395 T HA 0.248 4.599 4.350 0.001 0.000 0.169 395 T C -0.438 174.261 174.700 -0.002 0.000 0.790 395 T CA 0.296 62.400 62.100 0.005 0.000 1.151 395 T CB 0.341 69.217 68.868 0.014 0.000 2.581 395 T HN 0.243 nan 8.240 nan 0.000 0.391 396 D N -0.761 119.639 120.400 -0.001 0.000 2.710 396 D HA 0.468 5.109 4.640 0.001 0.000 0.276 396 D C -1.214 175.075 176.300 -0.019 0.000 1.267 396 D CA -0.924 53.066 54.000 -0.016 0.000 0.772 396 D CB 0.661 41.452 40.800 -0.015 0.000 1.299 396 D HN 0.312 nan 8.370 nan 0.000 0.421 397 M N 0.532 120.106 119.600 -0.042 0.000 2.318 397 M HA 0.549 5.029 4.480 0.001 0.000 0.347 397 M C -0.652 175.615 176.300 -0.054 0.000 1.175 397 M CA -0.193 55.071 55.300 -0.060 0.000 1.075 397 M CB 1.261 33.808 32.600 -0.088 0.000 1.614 397 M HN 0.634 nan 8.290 nan 0.000 0.456 398 T N 3.602 118.113 114.554 -0.071 0.000 2.916 398 T HA 0.511 4.861 4.350 0.001 0.000 0.298 398 T C -2.660 171.981 174.700 -0.099 0.000 1.031 398 T CA -1.131 60.936 62.100 -0.055 0.000 0.993 398 T CB 2.174 71.024 68.868 -0.031 0.000 1.045 398 T HN 0.358 nan 8.240 nan 0.000 0.454 399 P HA 0.263 nan 4.420 nan 0.000 0.276 399 P C 0.350 177.521 177.300 -0.214 0.000 1.264 399 P CA -0.245 62.734 63.100 -0.203 0.000 0.769 399 P CB 0.691 32.218 31.700 -0.288 0.000 0.840 400 L N 1.284 122.377 121.223 -0.216 0.000 2.253 400 L HA 0.227 4.568 4.340 0.001 0.000 0.205 400 L C 0.738 177.487 176.870 -0.201 0.000 1.078 400 L CA 1.102 55.845 54.840 -0.162 0.000 0.805 400 L CB -0.101 41.879 42.059 -0.132 0.000 0.963 400 L HN 0.334 nan 8.230 nan 0.000 0.459 401 D N -0.357 119.876 120.400 -0.278 0.000 2.977 401 D HA 0.340 4.981 4.640 0.001 0.000 0.220 401 D C -1.082 174.972 176.300 -0.411 0.000 1.267 401 D CA -0.391 53.422 54.000 -0.312 0.000 0.884 401 D CB 1.690 42.367 40.800 -0.205 0.000 1.667 401 D HN -0.142 nan 8.370 nan 0.000 0.536 402 R N 3.224 123.381 120.500 -0.572 0.000 2.514 402 R HA 0.457 4.798 4.340 0.001 0.000 0.296 402 R C -0.472 175.603 176.300 -0.374 0.000 1.012 402 R CA -0.741 55.004 56.100 -0.592 0.000 0.897 402 R CB 2.210 31.783 30.300 -1.211 0.000 1.184 402 R HN 0.270 nan 8.270 nan 0.000 0.440 403 R N 2.902 123.316 120.500 -0.144 0.000 2.575 403 R HA 0.164 4.505 4.340 0.001 0.000 0.281 403 R C -0.898 175.460 176.300 0.097 0.000 1.272 403 R CA -0.618 55.450 56.100 -0.053 0.000 1.417 403 R CB 0.693 30.899 30.300 -0.157 0.000 1.121 403 R HN 0.416 nan 8.270 nan 0.000 0.583 404 Y N 3.118 123.405 120.300 -0.021 0.000 2.316 404 Y HA 0.018 4.568 4.550 0.001 0.000 0.331 404 Y C 0.255 176.174 175.900 0.031 0.000 1.083 404 Y CA -0.440 57.677 58.100 0.030 0.000 1.206 404 Y CB 0.627 39.181 38.460 0.157 0.000 1.195 404 Y HN 0.596 nan 8.280 nan 0.000 0.497 405 D N 2.534 122.748 120.400 -0.308 0.000 2.708 405 D HA -0.213 4.428 4.640 0.001 0.000 0.236 405 D C 0.743 176.934 176.300 -0.181 0.000 1.146 405 D CA 1.358 55.148 54.000 -0.351 0.000 0.662 405 D CB -1.288 39.206 40.800 -0.510 0.000 1.059 405 D HN 0.567 nan 8.370 nan 0.000 0.428 406 S N -1.451 114.191 115.700 -0.097 0.000 2.535 406 S HA 0.306 4.777 4.470 0.001 0.000 0.214 406 S C 0.792 175.349 174.600 -0.073 0.000 0.980 406 S CA -0.264 57.921 58.200 -0.026 0.000 0.907 406 S CB 0.910 64.246 63.200 0.228 0.000 0.790 406 S HN 0.379 nan 8.310 nan 0.000 0.510 407 I N 1.246 121.738 120.570 -0.131 0.000 2.607 407 I HA 0.486 4.656 4.170 0.001 0.000 0.290 407 I C -1.386 174.650 176.117 -0.135 0.000 1.129 407 I CA -1.036 60.184 61.300 -0.133 0.000 1.042 407 I CB 2.210 40.070 38.000 -0.233 0.000 1.242 407 I HN 0.056 nan 8.210 nan 0.000 0.421 408 I N 6.912 127.410 120.570 -0.120 0.000 2.353 408 I HA 0.426 4.597 4.170 0.001 0.000 0.293 408 I C -0.987 174.997 176.117 -0.222 0.000 0.992 408 I CA -0.084 61.106 61.300 -0.183 0.000 1.268 408 I CB 0.781 38.654 38.000 -0.212 0.000 1.387 408 I HN 0.370 nan 8.210 nan 0.000 0.478 409 L N 7.685 128.800 121.223 -0.180 0.000 2.313 409 L HA 0.460 4.800 4.340 0.001 0.000 0.283 409 L C -0.764 176.036 176.870 -0.117 0.000 1.013 409 L CA -0.823 53.967 54.840 -0.084 0.000 0.816 409 L CB 1.092 43.211 42.059 0.100 0.000 1.236 409 L HN 0.490 nan 8.230 nan 0.000 0.419 410 H N 3.204 122.362 119.070 0.147 0.000 2.552 410 H HA 0.414 4.971 4.556 0.001 0.000 0.311 410 H C -0.551 174.873 175.328 0.160 0.000 1.071 410 H CA -0.473 55.654 56.048 0.131 0.000 1.307 410 H CB 2.170 31.983 29.762 0.084 0.000 1.416 410 H HN 0.204 nan 8.280 nan 0.000 0.464 411 V N 3.605 123.706 119.914 0.311 0.000 2.459 411 V HA 0.279 4.399 4.120 0.001 0.000 0.295 411 V C 0.235 176.448 176.094 0.197 0.000 1.029 411 V CA -0.759 61.693 62.300 0.254 0.000 0.874 411 V CB 1.864 33.872 31.823 0.310 0.000 0.985 411 V HN 0.925 nan 8.190 nan 0.000 0.438 412 T N 1.473 116.116 114.554 0.147 0.000 2.892 412 T HA 0.459 4.809 4.350 0.001 0.000 0.311 412 T C -0.397 174.365 174.700 0.103 0.000 1.033 412 T CA -0.950 61.213 62.100 0.105 0.000 0.991 412 T CB 0.857 69.772 68.868 0.078 0.000 0.981 412 T HN 0.784 nan 8.240 nan 0.000 0.457 413 K N 1.731 122.192 120.400 0.102 0.000 2.380 413 K HA 0.295 4.615 4.320 0.001 0.000 0.267 413 K C 0.580 177.242 176.600 0.103 0.000 0.990 413 K CA -0.260 56.109 56.287 0.137 0.000 0.946 413 K CB 0.424 32.996 32.500 0.120 0.000 0.937 413 K HN 0.577 nan 8.250 nan 0.000 0.491 414 S N 1.470 117.248 115.700 0.130 0.000 2.603 414 S HA 0.213 4.683 4.470 0.001 0.000 0.232 414 S C 0.217 174.872 174.600 0.091 0.000 1.016 414 S CA -0.691 57.561 58.200 0.085 0.000 0.976 414 S CB 0.197 63.435 63.200 0.064 0.000 0.921 414 S HN 0.502 nan 8.310 nan 0.000 0.516 415 M N 2.132 121.828 119.600 0.160 0.000 2.644 415 M HA 0.513 4.994 4.480 0.001 0.000 0.304 415 M C -1.552 174.853 176.300 0.174 0.000 1.215 415 M CA -0.549 54.849 55.300 0.164 0.000 0.871 415 M CB 1.535 34.252 32.600 0.195 0.000 1.740 415 M HN -0.018 nan 8.290 nan 0.000 0.464 416 D N 2.864 123.307 120.400 0.072 0.000 2.313 416 D HA 0.630 5.270 4.640 0.001 0.000 0.239 416 D C -0.935 175.333 176.300 -0.054 0.000 1.142 416 D CA 0.402 54.356 54.000 -0.077 0.000 0.847 416 D CB 0.613 41.335 40.800 -0.130 0.000 1.082 416 D HN 0.464 nan 8.370 nan 0.000 0.480 417 F N -0.699 119.081 119.950 -0.283 0.000 2.741 417 F HA 0.586 5.113 4.527 0.001 0.000 0.311 417 F C -1.871 173.797 175.800 -0.220 0.000 1.149 417 F CA -1.361 56.432 58.000 -0.345 0.000 0.930 417 F CB 1.138 40.051 39.000 -0.144 0.000 1.312 417 F HN 0.059 nan 8.300 nan 0.000 0.450 418 W N 1.085 122.456 121.300 0.119 0.000 2.655 418 W HA 0.691 5.352 4.660 0.000 0.000 0.358 418 W C 0.383 177.017 176.519 0.192 0.000 1.100 418 W CA -0.819 56.546 57.345 0.033 0.000 1.195 418 W CB 1.172 30.650 29.460 0.030 0.000 1.403 418 W HN 1.175 nan 8.180 nan 0.000 0.589 419 G N -0.278 108.739 108.800 0.363 0.000 2.757 419 G HA2 -0.122 3.838 3.960 0.001 0.000 0.638 419 G HA3 -0.122 3.838 3.960 0.001 0.000 0.638 419 G C 0.313 175.404 174.900 0.318 0.000 1.344 419 G CA -0.067 45.204 45.100 0.286 0.000 0.855 419 G HN 1.177 nan 8.290 nan 0.000 0.537 420 V N -1.328 118.738 119.914 0.254 0.000 2.548 420 V HA 0.424 4.545 4.120 0.001 0.000 0.249 420 V C 1.461 177.723 176.094 0.280 0.000 1.055 420 V CA 2.132 64.591 62.300 0.266 0.000 1.065 420 V CB -0.327 31.621 31.823 0.208 0.000 0.681 420 V HN 1.317 nan 8.190 nan 0.000 0.462 421 I N 0.841 121.533 120.570 0.204 0.000 2.509 421 I HA 0.503 4.674 4.170 0.001 0.000 0.293 421 I C -1.081 174.933 176.117 -0.172 0.000 1.020 421 I CA -0.773 60.544 61.300 0.028 0.000 1.088 421 I CB 1.859 39.841 38.000 -0.030 0.000 1.267 421 I HN 0.066 nan 8.210 nan 0.000 0.430 422 D N 7.202 127.201 120.400 -0.667 0.000 2.374 422 D HA 0.170 4.811 4.640 0.001 0.000 0.240 422 D C 0.705 176.750 176.300 -0.424 0.000 1.229 422 D CA 0.146 53.541 54.000 -1.007 0.000 0.895 422 D CB 0.747 40.585 40.800 -1.605 0.000 1.046 422 D HN 0.529 nan 8.370 nan 0.000 0.498 423 L N 3.201 124.280 121.223 -0.239 0.000 2.599 423 L HA 0.074 4.415 4.340 0.001 0.000 0.230 423 L C 0.975 177.776 176.870 -0.115 0.000 1.141 423 L CA 0.003 54.764 54.840 -0.132 0.000 0.877 423 L CB -0.377 41.647 42.059 -0.058 0.000 1.009 423 L HN 0.469 nan 8.230 nan 0.000 0.447 424 K N 0.183 120.494 120.400 -0.148 0.000 3.162 424 K HA -0.160 4.160 4.320 0.001 0.000 0.268 424 K C 0.379 176.951 176.600 -0.048 0.000 1.062 424 K CA 0.266 56.491 56.287 -0.103 0.000 0.769 424 K CB -1.723 30.715 32.500 -0.103 0.000 1.274 424 K HN 0.250 nan 8.250 nan 0.000 0.478 425 S N 0.671 116.356 115.700 -0.026 0.000 2.560 425 S HA 0.178 4.649 4.470 0.001 0.000 0.284 425 S C 0.389 175.008 174.600 0.031 0.000 1.327 425 S CA -0.271 57.936 58.200 0.012 0.000 1.055 425 S CB 0.726 63.950 63.200 0.040 0.000 0.868 425 S HN 0.321 nan 8.310 nan 0.000 0.506 426 S N 2.950 118.674 115.700 0.039 0.000 2.652 426 S HA 0.637 5.107 4.470 0.001 0.000 0.270 426 S C -0.790 173.886 174.600 0.127 0.000 1.243 426 S CA -0.463 57.774 58.200 0.061 0.000 0.999 426 S CB 0.701 63.913 63.200 0.021 0.000 0.973 426 S HN 0.628 nan 8.310 nan 0.000 0.544 427 F N 0.920 120.863 119.950 -0.012 0.000 2.569 427 F HA 0.565 5.093 4.527 0.001 0.000 0.312 427 F C -0.725 175.072 175.800 -0.005 0.000 1.109 427 F CA -0.121 57.875 58.000 -0.007 0.000 0.919 427 F CB 1.679 40.674 39.000 -0.008 0.000 1.211 427 F HN 0.491 nan 8.300 nan 0.000 0.446 428 T N 3.567 117.505 114.554 -1.028 0.000 2.912 428 T HA 0.630 4.981 4.350 0.001 0.000 0.299 428 T C -0.880 173.284 174.700 -0.893 0.000 1.052 428 T CA -0.788 60.900 62.100 -0.685 0.000 0.996 428 T CB 1.667 70.337 68.868 -0.331 0.000 1.070 428 T HN 0.667 nan 8.240 nan 0.000 0.465 429 S N 0.000 115.450 115.700 -0.416 0.000 2.498 429 S HA 0.000 4.471 4.470 0.001 0.000 0.327 429 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 429 S CB 0.000 63.237 63.200 0.061 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517