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 3ivl_1_B DATA FIRST_RESID 270 DATA SEQUENCE VTLRRAGGTP LVAAXYHLPA AGSPDFVGLD LAATILADTP SGRLYHALVP DATA SEQUENCE TKLASGVFGF TXDQLDPGLA XFGAQLQPGX DQDKALQTLT ATLESLSSKP DATA SEQUENCE FSQEELERAR SKWLTAWQQT YADPEKVGVA LSEAIASGDW RLFFLQRDRV DATA SEQUENCE RDAKLDDVQR AAVAYLVRSN RTEGRYIPTE XXXXAPL 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 270 V HA 0.000 nan 4.120 nan 0.000 0.244 270 V C 0.000 176.092 176.094 -0.003 0.000 1.182 270 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 270 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 271 T N -1.264 113.288 114.554 -0.002 0.000 2.821 271 T HA 0.261 4.611 4.350 -0.001 0.000 0.267 271 T C 0.739 175.438 174.700 -0.001 0.000 1.046 271 T CA 1.517 63.616 62.100 -0.001 0.000 1.139 271 T CB -0.052 68.815 68.868 -0.001 0.000 0.871 271 T HN 0.630 nan 8.240 nan 0.000 0.454 272 L N 1.421 122.644 121.223 -0.001 0.000 2.341 272 L HA 0.772 5.111 4.340 -0.001 0.000 0.278 272 L C 0.193 177.063 176.870 -0.001 0.000 1.005 272 L CA -1.091 53.749 54.840 -0.000 0.000 0.818 272 L CB 1.819 43.878 42.059 0.000 0.000 1.259 272 L HN 0.274 nan 8.230 nan 0.000 0.418 273 R N 2.663 123.163 120.500 0.000 0.000 2.502 273 R HA 0.562 4.901 4.340 -0.001 0.000 0.300 273 R C -0.595 175.706 176.300 0.002 0.000 0.984 273 R CA -0.815 55.285 56.100 -0.000 0.000 0.882 273 R CB 1.561 31.861 30.300 -0.001 0.000 1.180 273 R HN 0.548 nan 8.270 nan 0.000 0.444 274 R N 1.564 122.065 120.500 0.002 0.000 2.590 274 R HA 0.375 4.715 4.340 -0.001 0.000 0.274 274 R C 0.209 176.513 176.300 0.007 0.000 1.061 274 R CA 0.581 56.684 56.100 0.005 0.000 1.081 274 R CB 1.167 31.470 30.300 0.005 0.000 0.984 274 R HN 0.918 nan 8.270 nan 0.000 0.448 275 A N 2.103 124.929 122.820 0.009 0.000 2.462 275 A HA 0.504 4.823 4.320 -0.001 0.000 0.243 275 A C 0.499 178.093 177.584 0.016 0.000 1.076 275 A CA 0.589 52.634 52.037 0.012 0.000 0.773 275 A CB 0.526 19.534 19.000 0.013 0.000 1.010 275 A HN 0.802 nan 8.150 nan 0.000 0.493 276 G N 0.103 108.915 108.800 0.020 0.000 2.706 276 G HA2 0.624 4.583 3.960 -0.001 0.000 0.307 276 G HA3 0.624 4.583 3.960 -0.001 0.000 0.307 276 G C 0.055 174.980 174.900 0.041 0.000 1.307 276 G CA -0.038 45.078 45.100 0.027 0.000 0.790 276 G HN 1.262 nan 8.290 nan 0.000 0.503 277 G N -1.215 107.620 108.800 0.059 0.000 2.651 277 G HA2 0.472 4.431 3.960 -0.001 0.000 0.260 277 G HA3 0.472 4.431 3.960 -0.001 0.000 0.260 277 G C -0.359 174.591 174.900 0.083 0.000 1.216 277 G CA 0.123 45.285 45.100 0.102 0.000 0.913 277 G HN 0.589 nan 8.290 nan 0.000 0.535 278 T N 2.468 117.104 114.554 0.137 0.000 2.771 278 T HA 0.486 4.835 4.350 -0.001 0.000 0.281 278 T C -2.402 172.381 174.700 0.138 0.000 0.982 278 T CA -0.720 61.447 62.100 0.112 0.000 0.978 278 T CB 1.828 70.766 68.868 0.117 0.000 0.930 278 T HN 0.216 nan 8.240 nan 0.000 0.447 279 P HA 0.432 nan 4.420 nan 0.000 0.275 279 P C -0.972 176.398 177.300 0.118 0.000 1.227 279 P CA -0.464 62.641 63.100 0.008 0.000 0.781 279 P CB 0.574 32.246 31.700 -0.046 0.000 0.906 280 L N 1.833 123.162 121.223 0.176 0.000 2.370 280 L HA 0.740 5.080 4.340 -0.001 0.000 0.266 280 L C -0.537 176.421 176.870 0.147 0.000 1.002 280 L CA -1.058 53.901 54.840 0.199 0.000 0.818 280 L CB 2.246 44.462 42.059 0.262 0.000 1.325 280 L HN 0.040 nan 8.230 nan 0.000 0.418 281 V N 1.115 121.102 119.914 0.123 0.000 2.709 281 V HA 0.919 5.038 4.120 -0.001 0.000 0.308 281 V C -0.747 175.380 176.094 0.055 0.000 1.062 281 V CA -0.252 62.092 62.300 0.073 0.000 0.901 281 V CB 1.992 33.835 31.823 0.034 0.000 1.003 281 V HN 0.922 nan 8.190 nan 0.000 0.425 282 A N 3.729 126.577 122.820 0.047 0.000 2.572 282 A HA 1.035 5.355 4.320 -0.001 0.000 0.295 282 A C -0.649 176.943 177.584 0.014 0.000 1.072 282 A CA 0.050 52.102 52.037 0.024 0.000 0.691 282 A CB 2.023 21.075 19.000 0.088 0.000 1.291 282 A HN 1.555 nan 8.150 nan 0.000 0.404 286 H N 2.850 122.079 119.070 0.265 0.000 2.848 286 H HA 0.434 4.989 4.556 -0.001 0.000 0.317 286 H C -0.306 175.181 175.328 0.264 0.000 1.046 286 H CA 0.127 56.309 56.048 0.222 0.000 1.470 286 H CB 0.486 30.356 29.762 0.179 0.000 1.483 286 H HN 0.412 nan 8.280 nan 0.000 0.548 287 L N 5.711 127.077 121.223 0.238 0.000 2.421 287 L HA 0.382 4.721 4.340 -0.001 0.000 0.263 287 L C -1.659 175.301 176.870 0.148 0.000 1.122 287 L CA -2.072 52.842 54.840 0.125 0.000 0.804 287 L CB 0.425 42.577 42.059 0.155 0.000 1.150 287 L HN 0.554 nan 8.230 nan 0.000 0.457 288 P HA 0.197 nan 4.420 nan 0.000 0.276 288 P C -0.899 176.468 177.300 0.111 0.000 1.261 288 P CA -0.556 62.602 63.100 0.096 0.000 0.800 288 P CB 0.686 32.393 31.700 0.011 0.000 1.066 289 A N 0.587 123.442 122.820 0.058 0.000 2.483 289 A HA 0.358 4.677 4.320 -0.001 0.000 0.238 289 A C 1.676 179.165 177.584 -0.159 0.000 1.070 289 A CA 0.326 52.345 52.037 -0.030 0.000 0.770 289 A CB -0.541 18.452 19.000 -0.013 0.000 1.008 289 A HN 0.596 nan 8.150 nan 0.000 0.497 290 A N 2.002 124.590 122.820 -0.386 0.000 2.019 290 A HA 0.095 4.415 4.320 -0.001 0.000 0.219 290 A C 1.999 179.359 177.584 -0.373 0.000 1.164 290 A CA 2.042 53.587 52.037 -0.820 0.000 0.644 290 A CB -0.784 17.790 19.000 -0.710 0.000 0.805 290 A HN 1.398 nan 8.150 nan 0.000 0.449 291 G N -0.501 108.192 108.800 -0.178 0.000 2.777 291 G HA2 0.211 4.170 3.960 -0.001 0.000 0.211 291 G HA3 0.211 4.170 3.960 -0.001 0.000 0.211 291 G C 0.958 175.838 174.900 -0.033 0.000 1.149 291 G CA 0.779 45.829 45.100 -0.084 0.000 0.785 291 G HN 0.741 nan 8.290 nan 0.000 0.536 292 S N 0.691 116.384 115.700 -0.012 0.000 2.593 292 S HA 0.315 4.784 4.470 -0.001 0.000 0.269 292 S C -0.846 173.786 174.600 0.053 0.000 1.334 292 S CA -0.838 57.380 58.200 0.030 0.000 1.015 292 S CB 2.026 65.258 63.200 0.054 0.000 0.912 292 S HN -0.048 nan 8.310 nan 0.000 0.541 293 P HA -0.029 nan 4.420 nan 0.000 0.217 293 P C 0.614 177.937 177.300 0.039 0.000 1.150 293 P CA 1.058 64.177 63.100 0.031 0.000 0.832 293 P CB -0.107 31.607 31.700 0.024 0.000 0.787 294 D N -1.320 119.114 120.400 0.056 0.000 2.264 294 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 294 D C 1.665 177.950 176.300 -0.025 0.000 0.966 294 D CA 0.560 54.575 54.000 0.026 0.000 0.864 294 D CB -0.752 40.082 40.800 0.057 0.000 0.933 294 D HN 0.137 nan 8.370 nan 0.000 0.499 295 F N 1.224 121.111 119.950 -0.106 0.000 2.134 295 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 295 F C 2.159 177.908 175.800 -0.086 0.000 1.097 295 F CA 0.976 58.912 58.000 -0.106 0.000 1.264 295 F CB -0.178 38.787 39.000 -0.059 0.000 1.001 295 F HN -0.226 nan 8.300 nan 0.000 0.479 296 V N 0.274 120.162 119.914 -0.044 0.000 2.407 296 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 296 V C 2.691 178.620 176.094 -0.276 0.000 1.055 296 V CA 1.931 64.117 62.300 -0.190 0.000 1.049 296 V CB -1.419 30.297 31.823 -0.179 0.000 0.662 296 V HN 0.555 nan 8.190 nan 0.000 0.455 297 G N -0.647 108.034 108.800 -0.197 0.000 2.418 297 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 297 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 297 G C 1.611 176.410 174.900 -0.168 0.000 1.158 297 G CA 0.863 45.866 45.100 -0.162 0.000 0.771 297 G HN 0.455 nan 8.290 nan 0.000 0.545 298 L N 0.118 121.212 121.223 -0.216 0.000 2.046 298 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 298 L C 2.575 179.317 176.870 -0.213 0.000 1.077 298 L CA 1.318 56.039 54.840 -0.199 0.000 0.747 298 L CB -0.262 41.628 42.059 -0.282 0.000 0.896 298 L HN 0.164 nan 8.230 nan 0.000 0.432 299 D N -0.012 120.174 120.400 -0.355 0.000 2.144 299 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 299 D C 2.271 178.530 176.300 -0.068 0.000 0.984 299 D CA 1.186 55.058 54.000 -0.214 0.000 0.834 299 D CB 0.024 40.688 40.800 -0.226 0.000 0.955 299 D HN 0.194 nan 8.370 nan 0.000 0.465 300 L N -0.001 121.131 121.223 -0.152 0.000 2.056 300 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 300 L C 2.625 179.382 176.870 -0.190 0.000 1.078 300 L CA 1.168 55.916 54.840 -0.153 0.000 0.749 300 L CB -0.545 41.374 42.059 -0.233 0.000 0.901 300 L HN -0.004 nan 8.230 nan 0.000 0.433 301 A N 0.219 122.923 122.820 -0.193 0.000 1.902 301 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 301 A C 2.549 180.135 177.584 0.002 0.000 1.181 301 A CA 1.795 53.715 52.037 -0.194 0.000 0.623 301 A CB -0.740 18.295 19.000 0.058 0.000 0.818 301 A HN 0.399 nan 8.150 nan 0.000 0.443 302 A N -0.964 121.913 122.820 0.094 0.000 1.933 302 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 302 A C 2.287 179.974 177.584 0.172 0.000 1.175 302 A CA 2.272 54.459 52.037 0.250 0.000 0.628 302 A CB -1.201 17.894 19.000 0.159 0.000 0.814 302 A HN 0.450 nan 8.150 nan 0.000 0.444 303 T N 0.391 114.990 114.554 0.075 0.000 2.708 303 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 303 T C 1.803 176.524 174.700 0.035 0.000 1.037 303 T CA 1.491 63.635 62.100 0.073 0.000 1.146 303 T CB -0.405 68.507 68.868 0.075 0.000 0.865 303 T HN 0.437 nan 8.240 nan 0.000 0.435 304 I N 0.814 121.345 120.570 -0.064 0.000 2.226 304 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 304 I C 2.248 178.394 176.117 0.048 0.000 1.100 304 I CA 1.268 62.519 61.300 -0.081 0.000 1.374 304 I CB -0.450 37.339 38.000 -0.352 0.000 1.057 304 I HN 0.192 nan 8.210 nan 0.000 0.413 305 L N 0.467 121.751 121.223 0.102 0.000 2.083 305 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 305 L C 2.385 179.335 176.870 0.133 0.000 1.083 305 L CA 1.328 56.240 54.840 0.120 0.000 0.752 305 L CB -0.546 41.540 42.059 0.045 0.000 0.899 305 L HN 0.224 nan 8.230 nan 0.000 0.433 306 A N -1.691 121.242 122.820 0.187 0.000 2.308 306 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 306 A C 0.471 178.147 177.584 0.155 0.000 1.216 306 A CA -0.295 51.861 52.037 0.198 0.000 0.864 306 A CB -0.330 18.814 19.000 0.240 0.000 0.902 306 A HN 0.234 nan 8.150 nan 0.000 0.499 307 D N 0.954 121.423 120.400 0.115 0.000 2.493 307 D HA 0.136 4.775 4.640 -0.001 0.000 0.240 307 D C -0.449 175.885 176.300 0.056 0.000 1.142 307 D CA 1.138 55.183 54.000 0.076 0.000 0.872 307 D CB 0.519 41.347 40.800 0.048 0.000 1.173 307 D HN 0.086 nan 8.370 nan 0.000 0.467 308 T N 5.547 120.114 114.554 0.022 0.000 2.807 308 T HA 0.413 4.763 4.350 -0.001 0.000 0.279 308 T C -1.638 172.967 174.700 -0.159 0.000 0.993 308 T CA -1.036 61.010 62.100 -0.090 0.000 0.970 308 T CB 1.882 70.758 68.868 0.014 0.000 0.950 308 T HN 0.374 nan 8.240 nan 0.000 0.441 309 P HA 0.178 nan 4.420 nan 0.000 0.275 309 P C 0.723 177.762 177.300 -0.435 0.000 1.310 309 P CA -0.169 62.494 63.100 -0.728 0.000 0.904 309 P CB 0.332 31.611 31.700 -0.702 0.000 1.381 310 S N -1.377 114.220 115.700 -0.171 0.000 2.634 310 S HA 0.361 4.831 4.470 -0.001 0.000 0.221 310 S C 1.136 175.744 174.600 0.012 0.000 0.952 310 S CA -0.342 57.823 58.200 -0.059 0.000 0.930 310 S CB -0.307 62.872 63.200 -0.034 0.000 0.780 310 S HN 0.174 nan 8.310 nan 0.000 0.498 311 G N 1.118 109.941 108.800 0.039 0.000 2.562 311 G HA2 0.420 4.379 3.960 -0.001 0.000 0.275 311 G HA3 0.420 4.379 3.960 -0.001 0.000 0.275 311 G C 0.492 175.462 174.900 0.118 0.000 1.196 311 G CA -0.948 44.205 45.100 0.088 0.000 0.908 311 G HN 0.258 nan 8.290 nan 0.000 0.524 312 R N -0.275 120.283 120.500 0.096 0.000 2.081 312 R HA 0.002 4.341 4.340 -0.001 0.000 0.235 312 R C 2.564 178.895 176.300 0.053 0.000 1.131 312 R CA 0.865 57.006 56.100 0.068 0.000 0.960 312 R CB -0.308 30.023 30.300 0.051 0.000 0.856 312 R HN 0.461 nan 8.270 nan 0.000 0.436 313 L N -0.846 120.409 121.223 0.054 0.000 2.056 313 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 313 L C 2.256 179.162 176.870 0.060 0.000 1.078 313 L CA 1.229 56.085 54.840 0.027 0.000 0.749 313 L CB -0.406 41.664 42.059 0.018 0.000 0.901 313 L HN 0.218 nan 8.230 nan 0.000 0.433 314 Y N 0.245 120.553 120.300 0.013 0.000 2.145 314 Y HA -0.370 4.179 4.550 -0.001 0.000 0.286 314 Y C 3.008 178.916 175.900 0.013 0.000 1.145 314 Y CA 2.317 60.430 58.100 0.021 0.000 1.148 314 Y CB -0.745 37.735 38.460 0.034 0.000 0.981 314 Y HN 0.336 nan 8.280 nan 0.000 0.507 315 H N -1.128 118.052 119.070 0.184 0.000 2.353 315 H HA 0.042 4.597 4.556 -0.001 0.000 0.300 315 H C 2.271 177.595 175.328 -0.005 0.000 1.090 315 H CA 1.945 58.052 56.048 0.099 0.000 1.327 315 H CB -1.168 28.658 29.762 0.108 0.000 1.383 315 H HN 0.536 nan 8.280 nan 0.000 0.508 316 A N -0.128 122.683 122.820 -0.014 0.000 1.972 316 A HA 0.148 4.468 4.320 -0.001 0.000 0.219 316 A C 2.396 179.938 177.584 -0.069 0.000 1.169 316 A CA 1.695 53.709 52.037 -0.039 0.000 0.635 316 A CB -0.184 18.793 19.000 -0.037 0.000 0.810 316 A HN 0.584 nan 8.150 nan 0.000 0.446 317 L N -1.995 119.163 121.223 -0.109 0.000 2.609 317 L HA 0.098 4.438 4.340 -0.001 0.000 0.230 317 L C 1.972 178.729 176.870 -0.189 0.000 1.064 317 L CA 0.115 54.880 54.840 -0.126 0.000 0.873 317 L CB 0.294 42.289 42.059 -0.107 0.000 1.139 317 L HN 0.151 nan 8.230 nan 0.000 0.490 318 V N -0.180 119.526 119.914 -0.346 0.000 2.403 318 V HA 0.052 4.171 4.120 -0.001 0.000 0.239 318 V C -0.575 175.374 176.094 -0.243 0.000 1.041 318 V CA 0.899 62.959 62.300 -0.401 0.000 1.051 318 V CB -1.378 29.948 31.823 -0.829 0.000 0.704 318 V HN 0.194 nan 8.190 nan 0.000 0.472 319 P HA -0.119 nan 4.420 nan 0.000 0.217 319 P C 1.790 179.057 177.300 -0.054 0.000 1.150 319 P CA 1.566 64.625 63.100 -0.068 0.000 0.832 319 P CB -0.141 31.553 31.700 -0.010 0.000 0.787 320 T N -1.562 112.949 114.554 -0.071 0.000 2.977 320 T HA -0.101 4.248 4.350 -0.001 0.000 0.271 320 T C 0.879 175.549 174.700 -0.050 0.000 1.105 320 T CA 1.116 63.185 62.100 -0.051 0.000 1.116 320 T CB -0.610 68.224 68.868 -0.056 0.000 0.878 320 T HN -0.030 nan 8.240 nan 0.000 0.509 321 K N -1.040 119.321 120.400 -0.065 0.000 3.379 321 K HA -0.111 4.208 4.320 -0.001 0.000 0.300 321 K C 0.691 177.264 176.600 -0.045 0.000 1.302 321 K CA 0.290 56.547 56.287 -0.049 0.000 0.877 321 K CB -1.896 30.586 32.500 -0.030 0.000 1.343 321 K HN 0.354 nan 8.250 nan 0.000 0.488 322 L N -1.420 119.769 121.223 -0.056 0.000 2.477 322 L HA 0.326 4.665 4.340 -0.001 0.000 0.220 322 L C 0.757 177.603 176.870 -0.040 0.000 1.106 322 L CA 0.571 55.384 54.840 -0.044 0.000 0.851 322 L CB 0.251 42.283 42.059 -0.045 0.000 0.994 322 L HN 0.306 nan 8.230 nan 0.000 0.462 323 A N -1.349 121.439 122.820 -0.055 0.000 2.594 323 A HA 0.489 4.809 4.320 -0.001 0.000 0.295 323 A C 0.659 178.219 177.584 -0.041 0.000 1.071 323 A CA -0.200 51.815 52.037 -0.036 0.000 0.685 323 A CB 1.115 20.093 19.000 -0.037 0.000 1.285 323 A HN 0.012 nan 8.150 nan 0.000 0.405 324 S N 0.400 116.100 115.700 -0.001 0.000 2.383 324 S HA 0.362 4.831 4.470 -0.001 0.000 0.227 324 S C 0.998 175.619 174.600 0.036 0.000 1.026 324 S CA 0.885 59.095 58.200 0.016 0.000 0.981 324 S CB -0.170 63.055 63.200 0.042 0.000 0.818 324 S HN 1.968 nan 8.310 nan 0.000 0.472 325 G N 0.431 109.269 108.800 0.064 0.000 2.673 325 G HA2 0.541 4.500 3.960 -0.001 0.000 0.292 325 G HA3 0.541 4.500 3.960 -0.001 0.000 0.292 325 G C -1.289 173.698 174.900 0.145 0.000 1.450 325 G CA -0.296 44.878 45.100 0.123 0.000 0.837 325 G HN 0.726 nan 8.290 nan 0.000 0.505 326 V N -1.319 118.706 119.914 0.185 0.000 3.001 326 V HA 0.988 5.108 4.120 -0.001 0.000 0.314 326 V C -0.745 175.502 176.094 0.254 0.000 1.099 326 V CA -1.276 61.097 62.300 0.123 0.000 0.989 326 V CB 1.347 33.213 31.823 0.071 0.000 1.040 326 V HN 1.425 nan 8.190 nan 0.000 0.434 327 F N -0.125 119.893 119.950 0.112 0.000 2.645 327 F HA 1.064 5.590 4.527 -0.001 0.000 0.310 327 F C -0.138 175.655 175.800 -0.012 0.000 1.102 327 F CA -0.518 57.539 58.000 0.095 0.000 0.952 327 F CB 1.629 40.711 39.000 0.137 0.000 1.326 327 F HN 1.049 nan 8.300 nan 0.000 0.456 328 G N 1.084 109.913 108.800 0.048 0.000 2.732 328 G HA2 0.695 4.654 3.960 -0.001 0.000 0.296 328 G HA3 0.695 4.654 3.960 -0.001 0.000 0.296 328 G C -2.048 172.662 174.900 -0.316 0.000 1.448 328 G CA -0.841 44.030 45.100 -0.381 0.000 0.911 328 G HN 1.234 nan 8.290 nan 0.000 0.528 329 F N -1.045 118.789 119.950 -0.193 0.000 2.807 329 F HA 0.809 5.335 4.527 -0.001 0.000 0.316 329 F C 0.094 175.793 175.800 -0.169 0.000 1.162 329 F CA -0.913 57.023 58.000 -0.107 0.000 0.910 329 F CB 1.065 40.056 39.000 -0.015 0.000 1.314 329 F HN 0.731 nan 8.300 nan 0.000 0.454 333 Q N 0.857 120.680 119.800 0.038 0.000 2.403 333 Q HA 0.330 4.670 4.340 -0.001 0.000 0.203 333 Q C 0.777 176.785 176.000 0.014 0.000 0.932 333 Q CA 0.159 55.971 55.803 0.015 0.000 0.945 333 Q CB 0.902 29.641 28.738 0.002 0.000 1.045 333 Q HN 0.441 nan 8.270 nan 0.000 0.511 334 L N 0.780 122.017 121.223 0.023 0.000 2.418 334 L HA 0.300 4.639 4.340 -0.001 0.000 0.265 334 L C 0.401 177.285 176.870 0.024 0.000 1.143 334 L CA 0.027 54.880 54.840 0.021 0.000 0.809 334 L CB 0.722 42.793 42.059 0.020 0.000 1.124 334 L HN 0.040 nan 8.230 nan 0.000 0.456 335 D N 2.731 123.148 120.400 0.027 0.000 2.462 335 D HA 0.569 5.209 4.640 -0.001 0.000 0.245 335 D C -1.914 174.419 176.300 0.054 0.000 1.122 335 D CA -1.105 52.917 54.000 0.036 0.000 0.864 335 D CB 0.849 41.666 40.800 0.029 0.000 1.098 335 D HN 0.467 nan 8.370 nan 0.000 0.541 336 P HA 0.633 nan 4.420 nan 0.000 0.293 336 P C 0.709 178.042 177.300 0.055 0.000 1.304 336 P CA -0.273 62.876 63.100 0.081 0.000 0.767 336 P CB 0.577 32.360 31.700 0.138 0.000 1.247 337 G N -0.514 108.326 108.800 0.067 0.000 2.483 337 G HA2 0.455 4.415 3.960 -0.001 0.000 0.248 337 G HA3 0.455 4.415 3.960 -0.001 0.000 0.248 337 G C -1.144 173.765 174.900 0.015 0.000 1.248 337 G CA -0.128 45.014 45.100 0.070 0.000 0.838 337 G HN 0.390 nan 8.290 nan 0.000 0.566 338 L N 0.654 121.888 121.223 0.019 0.000 2.422 338 L HA 0.767 5.106 4.340 -0.001 0.000 0.264 338 L C 0.292 177.185 176.870 0.039 0.000 0.984 338 L CA -0.535 54.287 54.840 -0.030 0.000 0.819 338 L CB 1.952 43.960 42.059 -0.084 0.000 1.330 338 L HN 0.807 nan 8.230 nan 0.000 0.410 342 G N 0.270 108.559 108.800 -0.852 0.000 2.660 342 G HA2 0.905 4.865 3.960 -0.001 0.000 0.290 342 G HA3 0.905 4.865 3.960 -0.001 0.000 0.290 342 G C -2.286 172.116 174.900 -0.831 0.000 1.432 342 G CA -0.433 44.034 45.100 -1.055 0.000 0.807 342 G HN 1.086 nan 8.290 nan 0.000 0.485 343 A N -0.177 122.493 122.820 -0.250 0.000 2.515 343 A HA 0.834 5.153 4.320 -0.001 0.000 0.298 343 A C -0.753 176.937 177.584 0.177 0.000 1.059 343 A CA -0.568 51.467 52.037 -0.003 0.000 0.698 343 A CB 1.849 20.833 19.000 -0.028 0.000 1.289 343 A HN 0.562 nan 8.150 nan 0.000 0.404 344 Q N 0.844 120.760 119.800 0.194 0.000 2.316 344 Q HA 0.668 5.007 4.340 -0.001 0.000 0.264 344 Q C -1.276 174.782 176.000 0.097 0.000 0.987 344 Q CA -0.437 55.468 55.803 0.171 0.000 0.852 344 Q CB 2.038 30.886 28.738 0.182 0.000 1.287 344 Q HN 0.681 nan 8.270 nan 0.000 0.448 345 L N 0.218 121.487 121.223 0.076 0.000 2.341 345 L HA 0.634 4.973 4.340 -0.001 0.000 0.267 345 L C 0.224 177.115 176.870 0.034 0.000 1.009 345 L CA -1.227 53.638 54.840 0.042 0.000 0.819 345 L CB 1.059 43.131 42.059 0.023 0.000 1.323 345 L HN 0.536 nan 8.230 nan 0.000 0.425 346 Q N 1.005 120.818 119.800 0.022 0.000 2.373 346 Q HA 0.467 4.806 4.340 -0.001 0.000 0.255 346 Q C -2.492 173.511 176.000 0.005 0.000 0.980 346 Q CA -1.443 54.370 55.803 0.016 0.000 0.882 346 Q CB -0.933 27.812 28.738 0.012 0.000 1.249 346 Q HN 0.493 nan 8.270 nan 0.000 0.438 347 P HA 0.480 nan 4.420 nan 0.000 0.268 347 P C 0.508 177.801 177.300 -0.011 0.000 1.204 347 P CA 1.577 64.671 63.100 -0.010 0.000 0.768 347 P CB 0.714 32.408 31.700 -0.009 0.000 0.842 351 Q N 2.294 122.086 119.800 -0.014 0.000 2.084 351 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 351 Q C 0.606 176.602 176.000 -0.007 0.000 0.978 351 Q CA 1.960 57.758 55.803 -0.010 0.000 0.844 351 Q CB 0.227 28.956 28.738 -0.015 0.000 0.898 351 Q HN 0.428 nan 8.270 nan 0.000 0.426 352 D N -0.103 120.292 120.400 -0.009 0.000 2.117 352 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 352 D C 2.100 178.395 176.300 -0.009 0.000 0.987 352 D CA 2.303 56.299 54.000 -0.007 0.000 0.829 352 D CB -0.153 40.642 40.800 -0.008 0.000 0.961 352 D HN 0.387 nan 8.370 nan 0.000 0.460 353 K N 0.730 121.122 120.400 -0.012 0.000 2.057 353 K HA 0.084 4.403 4.320 -0.001 0.000 0.207 353 K C 2.175 178.765 176.600 -0.018 0.000 1.049 353 K CA 1.582 57.861 56.287 -0.015 0.000 0.931 353 K CB -1.103 31.387 32.500 -0.016 0.000 0.714 353 K HN 0.224 nan 8.250 nan 0.000 0.440 354 A N 0.689 123.499 122.820 -0.017 0.000 1.902 354 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 354 A C 2.386 179.958 177.584 -0.019 0.000 1.181 354 A CA 1.479 53.504 52.037 -0.021 0.000 0.623 354 A CB -0.373 18.617 19.000 -0.017 0.000 0.818 354 A HN 0.465 nan 8.150 nan 0.000 0.443 355 L N -1.066 120.151 121.223 -0.011 0.000 2.017 355 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 355 L C 3.331 180.196 176.870 -0.008 0.000 1.073 355 L CA 2.106 56.942 54.840 -0.007 0.000 0.745 355 L CB -0.803 41.256 42.059 0.000 0.000 0.894 355 L HN 0.616 nan 8.230 nan 0.000 0.432 356 Q N -0.993 118.802 119.800 -0.009 0.000 2.084 356 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 356 Q C 1.959 177.948 176.000 -0.018 0.000 0.978 356 Q CA 2.408 58.204 55.803 -0.010 0.000 0.844 356 Q CB -1.665 27.067 28.738 -0.011 0.000 0.898 356 Q HN 0.589 nan 8.270 nan 0.000 0.426 357 T N 0.878 115.418 114.554 -0.024 0.000 2.746 357 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 357 T C 1.979 176.655 174.700 -0.040 0.000 1.039 357 T CA 1.337 63.417 62.100 -0.033 0.000 1.142 357 T CB -0.339 68.507 68.868 -0.036 0.000 0.866 357 T HN 0.484 nan 8.240 nan 0.000 0.444 358 L N 1.879 123.080 121.223 -0.038 0.000 2.017 358 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 358 L C 2.708 179.551 176.870 -0.044 0.000 1.073 358 L CA 2.395 57.206 54.840 -0.048 0.000 0.745 358 L CB -1.316 40.719 42.059 -0.040 0.000 0.894 358 L HN 0.409 nan 8.230 nan 0.000 0.432 359 T N -2.734 111.815 114.554 -0.009 0.000 2.788 359 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 359 T C 1.888 176.581 174.700 -0.012 0.000 1.044 359 T CA 1.044 63.158 62.100 0.023 0.000 1.139 359 T CB -0.942 67.956 68.868 0.049 0.000 0.867 359 T HN 0.415 nan 8.240 nan 0.000 0.454 360 A N 1.625 124.428 122.820 -0.029 0.000 1.898 360 A HA 0.002 4.322 4.320 -0.001 0.000 0.216 360 A C 2.633 180.175 177.584 -0.070 0.000 1.181 360 A CA 1.963 53.974 52.037 -0.043 0.000 0.620 360 A CB -1.407 17.571 19.000 -0.037 0.000 0.819 360 A HN 0.544 nan 8.150 nan 0.000 0.442 361 T N 0.626 115.131 114.554 -0.082 0.000 2.746 361 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 361 T C 1.802 176.408 174.700 -0.156 0.000 1.039 361 T CA 1.507 63.544 62.100 -0.106 0.000 1.142 361 T CB -0.396 68.413 68.868 -0.099 0.000 0.866 361 T HN 0.365 nan 8.240 nan 0.000 0.444 362 L N 0.513 121.621 121.223 -0.191 0.000 2.083 362 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 362 L C 2.194 178.926 176.870 -0.230 0.000 1.083 362 L CA 1.395 56.065 54.840 -0.283 0.000 0.752 362 L CB -0.407 41.437 42.059 -0.358 0.000 0.899 362 L HN 0.319 nan 8.230 nan 0.000 0.433 363 E N -1.419 118.694 120.200 -0.143 0.000 2.476 363 E HA 0.073 4.423 4.350 -0.001 0.000 0.196 363 E C 0.957 177.495 176.600 -0.103 0.000 1.029 363 E CA -0.142 56.193 56.400 -0.109 0.000 0.896 363 E CB 0.522 30.202 29.700 -0.033 0.000 1.012 363 E HN 0.140 nan 8.360 nan 0.000 0.475 364 S N 0.481 116.107 115.700 -0.124 0.000 2.601 364 S HA 0.208 4.677 4.470 -0.001 0.000 0.244 364 S C 1.338 175.843 174.600 -0.159 0.000 1.001 364 S CA -0.236 57.894 58.200 -0.118 0.000 0.984 364 S CB 0.230 63.371 63.200 -0.098 0.000 0.842 364 S HN 0.212 nan 8.310 nan 0.000 0.474 365 L N 1.445 122.540 121.223 -0.213 0.000 2.131 365 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 365 L C 2.706 179.431 176.870 -0.242 0.000 1.092 365 L CA 1.396 56.048 54.840 -0.313 0.000 0.759 365 L CB -0.623 41.150 42.059 -0.477 0.000 0.903 365 L HN 0.480 nan 8.230 nan 0.000 0.435 366 S N -1.135 114.466 115.700 -0.166 0.000 2.399 366 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 366 S C 2.061 176.600 174.600 -0.103 0.000 1.022 366 S CA 1.564 59.692 58.200 -0.120 0.000 0.983 366 S CB -0.293 62.855 63.200 -0.087 0.000 0.803 366 S HN 0.351 nan 8.310 nan 0.000 0.480 367 S N 1.227 116.867 115.700 -0.100 0.000 2.453 367 S HA 0.232 4.701 4.470 -0.001 0.000 0.231 367 S C 1.172 175.718 174.600 -0.090 0.000 1.005 367 S CA 1.253 59.403 58.200 -0.083 0.000 0.949 367 S CB -0.135 63.023 63.200 -0.070 0.000 0.774 367 S HN 0.923 nan 8.310 nan 0.000 0.510 368 K N 1.904 122.228 120.400 -0.126 0.000 2.920 368 K HA 0.538 4.858 4.320 -0.001 0.000 0.175 368 K C -3.282 173.202 176.600 -0.194 0.000 1.099 368 K CA -1.924 54.286 56.287 -0.128 0.000 0.939 368 K CB 0.018 32.451 32.500 -0.112 0.000 1.148 368 K HN 0.098 nan 8.250 nan 0.000 0.613 369 P HA 0.337 nan 4.420 nan 0.000 0.272 369 P C -0.305 176.901 177.300 -0.157 0.000 1.230 369 P CA -0.577 62.397 63.100 -0.211 0.000 0.788 369 P CB 0.216 31.856 31.700 -0.099 0.000 0.949 370 F N 0.136 120.069 119.950 -0.029 0.000 2.572 370 F HA 0.107 4.633 4.527 -0.001 0.000 0.370 370 F C 1.605 177.392 175.800 -0.022 0.000 1.103 370 F CA 0.229 58.213 58.000 -0.026 0.000 1.286 370 F CB -0.334 38.649 39.000 -0.029 0.000 1.105 370 F HN 0.200 nan 8.300 nan 0.000 0.583 371 S N 2.716 118.525 115.700 0.183 0.000 2.617 371 S HA 0.141 4.611 4.470 -0.001 0.000 0.269 371 S C 0.833 175.474 174.600 0.068 0.000 1.292 371 S CA -0.835 57.420 58.200 0.092 0.000 1.010 371 S CB 1.308 64.547 63.200 0.064 0.000 0.944 371 S HN 0.649 nan 8.310 nan 0.000 0.536 372 Q N 0.855 120.677 119.800 0.035 0.000 2.170 372 Q HA -0.164 4.175 4.340 -0.001 0.000 0.203 372 Q C 1.947 177.949 176.000 0.002 0.000 0.976 372 Q CA 1.794 57.604 55.803 0.011 0.000 0.858 372 Q CB -0.366 28.374 28.738 0.003 0.000 0.907 372 Q HN 0.987 nan 8.270 nan 0.000 0.433 373 E N 0.943 121.149 120.200 0.011 0.000 2.077 373 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 373 E C 1.632 178.232 176.600 0.000 0.000 0.989 373 E CA 0.995 57.399 56.400 0.006 0.000 0.800 373 E CB 0.172 29.880 29.700 0.012 0.000 0.746 373 E HN 0.361 nan 8.360 nan 0.000 0.452 374 E N 0.502 120.708 120.200 0.009 0.000 2.077 374 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 374 E C 2.198 178.756 176.600 -0.070 0.000 0.989 374 E CA 0.864 57.257 56.400 -0.011 0.000 0.800 374 E CB -0.114 29.605 29.700 0.033 0.000 0.746 374 E HN 0.316 nan 8.360 nan 0.000 0.452 375 L N 1.201 122.373 121.223 -0.085 0.000 2.046 375 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 375 L C 2.095 178.916 176.870 -0.083 0.000 1.077 375 L CA 1.495 56.262 54.840 -0.121 0.000 0.747 375 L CB -0.201 41.800 42.059 -0.098 0.000 0.896 375 L HN 0.169 nan 8.230 nan 0.000 0.432 376 E N -0.176 119.994 120.200 -0.050 0.000 2.106 376 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 376 E C 2.120 178.708 176.600 -0.021 0.000 0.984 376 E CA 0.953 57.332 56.400 -0.035 0.000 0.806 376 E CB -0.230 29.456 29.700 -0.023 0.000 0.750 376 E HN 0.492 nan 8.360 nan 0.000 0.458 377 R N 0.760 121.250 120.500 -0.018 0.000 2.081 377 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 377 R C 2.243 178.544 176.300 0.002 0.000 1.131 377 R CA 1.330 57.428 56.100 -0.003 0.000 0.960 377 R CB -0.134 30.165 30.300 -0.002 0.000 0.856 377 R HN 0.116 nan 8.270 nan 0.000 0.436 378 A N 1.519 124.324 122.820 -0.025 0.000 1.877 378 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 378 A C 2.217 179.817 177.584 0.027 0.000 1.186 378 A CA 1.548 53.577 52.037 -0.014 0.000 0.620 378 A CB -0.679 18.269 19.000 -0.086 0.000 0.822 378 A HN 0.460 nan 8.150 nan 0.000 0.443 379 R N -0.123 120.366 120.500 -0.019 0.000 2.096 379 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 379 R C 2.098 178.437 176.300 0.065 0.000 1.127 379 R CA 1.955 58.044 56.100 -0.017 0.000 0.968 379 R CB -0.402 29.852 30.300 -0.077 0.000 0.861 379 R HN 0.446 nan 8.270 nan 0.000 0.440 380 S N 0.505 116.234 115.700 0.049 0.000 2.368 380 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 380 S C 2.351 177.014 174.600 0.104 0.000 1.030 380 S CA 1.855 60.095 58.200 0.067 0.000 0.999 380 S CB -0.224 63.000 63.200 0.039 0.000 0.844 380 S HN 0.634 nan 8.310 nan 0.000 0.459 381 K N 0.594 121.057 120.400 0.105 0.000 2.097 381 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 381 K C 1.608 178.309 176.600 0.167 0.000 1.050 381 K CA 1.418 57.772 56.287 0.112 0.000 0.938 381 K CB -1.488 31.064 32.500 0.086 0.000 0.718 381 K HN 0.662 nan 8.250 nan 0.000 0.442 382 W N 0.784 122.096 121.300 0.020 0.000 2.355 382 W HA -0.084 4.576 4.660 -0.001 0.000 0.309 382 W C 1.800 178.364 176.519 0.075 0.000 1.206 382 W CA 1.554 58.923 57.345 0.039 0.000 1.284 382 W CB -0.013 29.448 29.460 0.002 0.000 1.145 382 W HN 0.191 nan 8.180 nan 0.000 0.502 383 L N -0.377 121.147 121.223 0.501 0.000 2.131 383 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 383 L C 2.373 179.397 176.870 0.256 0.000 1.092 383 L CA 1.612 56.674 54.840 0.371 0.000 0.759 383 L CB -1.297 40.880 42.059 0.196 0.000 0.903 383 L HN -0.063 nan 8.230 nan 0.000 0.435 384 T N -0.100 114.560 114.554 0.177 0.000 2.737 384 T HA -0.146 4.204 4.350 -0.001 0.000 0.265 384 T C 2.041 176.802 174.700 0.103 0.000 1.038 384 T CA 1.359 63.537 62.100 0.130 0.000 1.144 384 T CB -0.172 68.749 68.868 0.088 0.000 0.866 384 T HN 0.450 nan 8.240 nan 0.000 0.434 385 A N 0.167 123.014 122.820 0.044 0.000 1.933 385 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 385 A C 2.047 179.614 177.584 -0.028 0.000 1.175 385 A CA 1.474 53.489 52.037 -0.038 0.000 0.628 385 A CB -1.098 17.821 19.000 -0.135 0.000 0.814 385 A HN 0.726 nan 8.150 nan 0.000 0.444 386 W N 0.509 121.676 121.300 -0.222 0.000 2.355 386 W HA -0.246 4.414 4.660 -0.000 0.000 0.309 386 W C 2.341 178.879 176.519 0.032 0.000 1.206 386 W CA 2.179 59.413 57.345 -0.185 0.000 1.284 386 W CB -0.162 29.163 29.460 -0.225 0.000 1.145 386 W HN 0.414 nan 8.180 nan 0.000 0.502 387 Q N 0.597 120.670 119.800 0.456 0.000 2.170 387 Q HA -0.213 4.126 4.340 -0.001 0.000 0.203 387 Q C 2.364 178.465 176.000 0.168 0.000 0.976 387 Q CA 3.163 59.202 55.803 0.393 0.000 0.858 387 Q CB -0.838 28.125 28.738 0.375 0.000 0.907 387 Q HN 0.479 nan 8.270 nan 0.000 0.433 388 Q N -0.686 119.166 119.800 0.085 0.000 2.079 388 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 388 Q C 2.182 178.155 176.000 -0.045 0.000 0.974 388 Q CA 2.014 57.826 55.803 0.016 0.000 0.840 388 Q CB -1.373 27.366 28.738 0.000 0.000 0.898 388 Q HN 0.651 nan 8.270 nan 0.000 0.430 389 T N -0.397 114.102 114.554 -0.091 0.000 2.708 389 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 389 T C 1.764 176.363 174.700 -0.167 0.000 1.037 389 T CA 1.255 63.265 62.100 -0.151 0.000 1.146 389 T CB -0.520 68.236 68.868 -0.187 0.000 0.865 389 T HN 0.653 nan 8.240 nan 0.000 0.435 390 Y N 2.231 122.334 120.300 -0.330 0.000 2.224 390 Y HA 0.035 4.584 4.550 -0.001 0.000 0.289 390 Y C 2.455 178.275 175.900 -0.133 0.000 1.146 390 Y CA 0.671 58.592 58.100 -0.298 0.000 1.182 390 Y CB -0.663 37.507 38.460 -0.483 0.000 0.983 390 Y HN 0.187 nan 8.280 nan 0.000 0.524 391 A N -0.767 121.977 122.820 -0.127 0.000 2.168 391 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 391 A C 0.451 177.946 177.584 -0.149 0.000 1.152 391 A CA 0.880 52.825 52.037 -0.153 0.000 0.716 391 A CB -0.463 18.521 19.000 -0.028 0.000 0.794 391 A HN 0.406 nan 8.150 nan 0.000 0.465 392 D N -0.978 119.334 120.400 -0.148 0.000 2.303 392 D HA 0.327 4.966 4.640 -0.001 0.000 0.236 392 D C -1.939 174.272 176.300 -0.148 0.000 1.068 392 D CA -2.281 51.643 54.000 -0.126 0.000 0.830 392 D CB 1.734 42.470 40.800 -0.106 0.000 1.109 392 D HN -0.078 nan 8.370 nan 0.000 0.496 393 P HA -0.103 nan 4.420 nan 0.000 0.217 393 P C 1.103 178.333 177.300 -0.118 0.000 1.150 393 P CA 1.459 64.484 63.100 -0.125 0.000 0.832 393 P CB 0.258 31.900 31.700 -0.096 0.000 0.787 394 E N 1.360 121.497 120.200 -0.104 0.000 2.047 394 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 394 E C 1.925 178.451 176.600 -0.124 0.000 0.987 394 E CA 1.668 58.008 56.400 -0.100 0.000 0.799 394 E CB -1.284 28.366 29.700 -0.084 0.000 0.752 394 E HN 0.366 nan 8.360 nan 0.000 0.449 395 K N 0.080 120.397 120.400 -0.138 0.000 2.026 395 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 395 K C 2.408 178.860 176.600 -0.247 0.000 1.048 395 K CA 1.476 57.660 56.287 -0.172 0.000 0.929 395 K CB -0.299 32.106 32.500 -0.159 0.000 0.713 395 K HN 0.318 nan 8.250 nan 0.000 0.439 396 V N 0.672 120.422 119.914 -0.273 0.000 2.343 396 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 396 V C 2.372 178.264 176.094 -0.335 0.000 1.051 396 V CA 2.119 64.186 62.300 -0.389 0.000 1.036 396 V CB -1.425 30.221 31.823 -0.295 0.000 0.654 396 V HN 0.456 nan 8.190 nan 0.000 0.451 397 G N 0.196 108.868 108.800 -0.212 0.000 2.418 397 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 397 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 397 G C 1.640 176.446 174.900 -0.156 0.000 1.158 397 G CA 1.236 46.244 45.100 -0.154 0.000 0.771 397 G HN 0.393 nan 8.290 nan 0.000 0.545 398 V N 1.498 121.314 119.914 -0.163 0.000 2.407 398 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 398 V C 3.310 179.302 176.094 -0.170 0.000 1.055 398 V CA 1.953 64.168 62.300 -0.141 0.000 1.049 398 V CB -0.758 30.992 31.823 -0.123 0.000 0.662 398 V HN 0.481 nan 8.190 nan 0.000 0.455 399 A N -0.387 122.268 122.820 -0.275 0.000 1.902 399 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 399 A C 2.182 179.592 177.584 -0.289 0.000 1.181 399 A CA 1.805 53.635 52.037 -0.345 0.000 0.623 399 A CB -0.535 18.052 19.000 -0.687 0.000 0.818 399 A HN 0.472 nan 8.150 nan 0.000 0.443 400 L N 0.133 121.173 121.223 -0.305 0.000 2.141 400 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 400 L C 2.815 179.679 176.870 -0.010 0.000 1.094 400 L CA 1.599 56.378 54.840 -0.103 0.000 0.763 400 L CB -0.202 41.834 42.059 -0.039 0.000 0.908 400 L HN 0.383 nan 8.230 nan 0.000 0.437 401 S N -0.775 114.897 115.700 -0.046 0.000 2.368 401 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 401 S C 1.816 176.414 174.600 -0.003 0.000 1.030 401 S CA 1.227 59.416 58.200 -0.017 0.000 0.999 401 S CB -0.308 62.870 63.200 -0.036 0.000 0.844 401 S HN 0.464 nan 8.310 nan 0.000 0.459 402 E N 1.489 121.677 120.200 -0.021 0.000 2.077 402 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 402 E C 2.395 179.010 176.600 0.026 0.000 0.989 402 E CA 0.973 57.370 56.400 -0.005 0.000 0.800 402 E CB -0.302 29.388 29.700 -0.018 0.000 0.746 402 E HN 0.544 nan 8.360 nan 0.000 0.452 403 A N 0.996 123.844 122.820 0.047 0.000 1.902 403 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 403 A C 2.152 179.802 177.584 0.110 0.000 1.181 403 A CA 1.090 53.182 52.037 0.091 0.000 0.623 403 A CB -0.540 18.549 19.000 0.148 0.000 0.818 403 A HN 0.144 nan 8.150 nan 0.000 0.443 404 I N -0.296 120.349 120.570 0.125 0.000 2.252 404 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 404 I C 2.926 179.092 176.117 0.082 0.000 1.102 404 I CA 1.041 62.422 61.300 0.135 0.000 1.385 404 I CB -0.270 37.803 38.000 0.122 0.000 1.064 404 I HN 0.345 nan 8.210 nan 0.000 0.414 405 A N 0.240 123.091 122.820 0.051 0.000 2.019 405 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 405 A C 2.356 179.959 177.584 0.031 0.000 1.164 405 A CA 1.954 54.011 52.037 0.033 0.000 0.644 405 A CB -0.683 18.327 19.000 0.017 0.000 0.805 405 A HN 0.514 nan 8.150 nan 0.000 0.449 406 S N -1.831 113.889 115.700 0.033 0.000 2.603 406 S HA 0.363 4.833 4.470 -0.001 0.000 0.220 406 S C 1.384 176.000 174.600 0.027 0.000 0.967 406 S CA 1.114 59.327 58.200 0.021 0.000 0.920 406 S CB -0.334 62.870 63.200 0.008 0.000 0.773 406 S HN 1.908 nan 8.310 nan 0.000 0.529 407 G N 0.348 109.177 108.800 0.049 0.000 2.175 407 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 407 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 407 G C -0.311 174.629 174.900 0.067 0.000 0.982 407 G CA 0.156 45.290 45.100 0.057 0.000 0.641 407 G HN 0.664 nan 8.290 nan 0.000 0.527 408 D N -0.111 120.326 120.400 0.061 0.000 2.479 408 D HA 0.321 4.960 4.640 -0.001 0.000 0.246 408 D C 1.505 177.838 176.300 0.055 0.000 1.336 408 D CA -0.403 53.612 54.000 0.026 0.000 0.967 408 D CB -0.120 40.653 40.800 -0.046 0.000 1.275 408 D HN 0.265 nan 8.370 nan 0.000 0.577 409 W N 4.630 125.988 121.300 0.097 0.000 2.350 409 W HA -0.125 4.535 4.660 -0.001 0.000 0.289 409 W C 0.861 177.515 176.519 0.226 0.000 1.215 409 W CA 0.293 57.720 57.345 0.136 0.000 1.236 409 W CB -0.575 28.959 29.460 0.123 0.000 1.130 409 W HN 0.290 nan 8.180 nan 0.000 0.541 410 R N 0.710 120.796 120.500 -0.691 0.000 2.120 410 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 410 R C 2.348 178.632 176.300 -0.025 0.000 1.123 410 R CA 1.523 57.293 56.100 -0.551 0.000 0.975 410 R CB -0.821 29.022 30.300 -0.762 0.000 0.866 410 R HN 0.098 nan 8.270 nan 0.000 0.446 411 L N 0.528 121.748 121.223 -0.005 0.000 2.187 411 L HA -0.157 4.183 4.340 -0.001 0.000 0.213 411 L C 1.843 178.806 176.870 0.156 0.000 1.100 411 L CA 1.416 56.285 54.840 0.048 0.000 0.765 411 L CB -0.532 41.544 42.059 0.028 0.000 0.904 411 L HN 0.077 nan 8.230 nan 0.000 0.437 412 F N -0.782 119.194 119.950 0.043 0.000 2.134 412 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 412 F C 1.905 177.765 175.800 0.100 0.000 1.097 412 F CA 1.539 59.544 58.000 0.008 0.000 1.264 412 F CB -0.463 38.411 39.000 -0.210 0.000 1.001 412 F HN 0.093 nan 8.300 nan 0.000 0.479 413 F N 0.337 120.409 119.950 0.203 0.000 2.163 413 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 413 F C 2.229 177.977 175.800 -0.087 0.000 1.094 413 F CA 1.165 59.197 58.000 0.054 0.000 1.290 413 F CB -1.089 37.981 39.000 0.116 0.000 1.017 413 F HN -0.093 nan 8.300 nan 0.000 0.483 414 L N -0.245 121.031 121.223 0.087 0.000 2.083 414 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 414 L C 2.539 179.372 176.870 -0.061 0.000 1.083 414 L CA 1.092 55.924 54.840 -0.013 0.000 0.752 414 L CB -0.851 41.189 42.059 -0.030 0.000 0.899 414 L HN 0.218 nan 8.230 nan 0.000 0.433 415 Q N -0.204 119.589 119.800 -0.013 0.000 2.124 415 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 415 Q C 2.277 178.130 176.000 -0.245 0.000 0.977 415 Q CA 0.986 56.773 55.803 -0.026 0.000 0.850 415 Q CB -0.429 28.452 28.738 0.238 0.000 0.901 415 Q HN 0.420 nan 8.270 nan 0.000 0.429 416 R N 1.383 121.717 120.500 -0.275 0.000 2.081 416 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 416 R C 1.217 177.250 176.300 -0.445 0.000 1.131 416 R CA 1.627 57.391 56.100 -0.561 0.000 0.960 416 R CB -0.149 29.400 30.300 -1.253 0.000 0.856 416 R HN 0.203 nan 8.270 nan 0.000 0.436 417 D N 0.136 120.347 120.400 -0.315 0.000 2.117 417 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 417 D C 2.163 178.329 176.300 -0.224 0.000 0.987 417 D CA 1.155 55.016 54.000 -0.232 0.000 0.829 417 D CB -0.197 40.512 40.800 -0.152 0.000 0.961 417 D HN 0.240 nan 8.370 nan 0.000 0.460 418 R N 0.171 120.534 120.500 -0.229 0.000 2.096 418 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 418 R C 2.372 178.487 176.300 -0.307 0.000 1.127 418 R CA 0.492 56.459 56.100 -0.222 0.000 0.968 418 R CB -0.316 29.877 30.300 -0.177 0.000 0.861 418 R HN 0.060 nan 8.270 nan 0.000 0.440 419 V N 0.828 120.461 119.914 -0.469 0.000 2.343 419 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 419 V C 2.128 178.016 176.094 -0.343 0.000 1.051 419 V CA 1.788 63.753 62.300 -0.559 0.000 1.036 419 V CB -0.379 30.840 31.823 -1.007 0.000 0.654 419 V HN 0.270 nan 8.190 nan 0.000 0.451 420 R N 0.183 120.514 120.500 -0.283 0.000 2.096 420 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 420 R C 1.643 177.850 176.300 -0.154 0.000 1.127 420 R CA 1.610 57.596 56.100 -0.191 0.000 0.968 420 R CB -0.277 29.919 30.300 -0.173 0.000 0.861 420 R HN 0.465 nan 8.270 nan 0.000 0.440 421 D N 0.040 120.346 120.400 -0.157 0.000 2.339 421 D HA 0.117 4.757 4.640 -0.001 0.000 0.217 421 D C -0.267 175.965 176.300 -0.113 0.000 1.050 421 D CA 0.175 54.104 54.000 -0.118 0.000 0.856 421 D CB 0.281 41.018 40.800 -0.104 0.000 0.922 421 D HN 0.179 nan 8.370 nan 0.000 0.518 422 A N 1.244 123.979 122.820 -0.141 0.000 2.454 422 A HA 0.145 4.464 4.320 -0.001 0.000 0.260 422 A C 0.555 178.082 177.584 -0.096 0.000 1.106 422 A CA -0.096 51.864 52.037 -0.128 0.000 0.780 422 A CB 0.252 19.148 19.000 -0.173 0.000 1.044 422 A HN -0.059 nan 8.150 nan 0.000 0.498 423 K N 2.259 122.618 120.400 -0.069 0.000 2.185 423 K HA 0.215 4.534 4.320 -0.001 0.000 0.271 423 K C 0.871 177.449 176.600 -0.036 0.000 1.013 423 K CA -0.625 55.634 56.287 -0.047 0.000 0.943 423 K CB 1.140 33.620 32.500 -0.033 0.000 0.998 423 K HN 0.605 nan 8.250 nan 0.000 0.468 424 L N 3.292 124.501 121.223 -0.022 0.000 2.083 424 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 424 L C 2.165 179.051 176.870 0.027 0.000 1.083 424 L CA 2.849 57.691 54.840 0.003 0.000 0.752 424 L CB -0.835 41.233 42.059 0.014 0.000 0.899 424 L HN 0.928 nan 8.230 nan 0.000 0.433 425 D N -1.399 119.009 120.400 0.014 0.000 2.144 425 D HA -0.237 4.403 4.640 -0.001 0.000 0.199 425 D C 1.754 178.067 176.300 0.021 0.000 0.984 425 D CA 1.475 55.486 54.000 0.018 0.000 0.834 425 D CB -0.601 40.203 40.800 0.006 0.000 0.955 425 D HN 0.539 nan 8.370 nan 0.000 0.465 426 D N -0.091 120.313 120.400 0.008 0.000 2.144 426 D HA -0.075 4.564 4.640 -0.001 0.000 0.200 426 D C 2.476 178.788 176.300 0.020 0.000 0.978 426 D CA 0.928 54.934 54.000 0.009 0.000 0.833 426 D CB -0.112 40.682 40.800 -0.011 0.000 0.961 426 D HN 0.385 nan 8.370 nan 0.000 0.470 427 V N 0.961 120.883 119.914 0.013 0.000 2.343 427 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 427 V C 2.567 178.739 176.094 0.130 0.000 1.051 427 V CA 1.691 64.009 62.300 0.029 0.000 1.036 427 V CB -0.514 31.298 31.823 -0.018 0.000 0.654 427 V HN 0.124 nan 8.190 nan 0.000 0.451 428 Q N 0.893 120.785 119.800 0.154 0.000 2.084 428 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 428 Q C 2.244 178.287 176.000 0.072 0.000 0.978 428 Q CA 2.787 58.680 55.803 0.149 0.000 0.844 428 Q CB -0.418 28.375 28.738 0.091 0.000 0.898 428 Q HN 0.560 nan 8.270 nan 0.000 0.426 429 R N 0.309 120.842 120.500 0.055 0.000 2.096 429 R HA 0.090 4.429 4.340 -0.001 0.000 0.235 429 R C 2.348 178.694 176.300 0.076 0.000 1.127 429 R CA 1.796 57.922 56.100 0.044 0.000 0.968 429 R CB -1.767 28.554 30.300 0.035 0.000 0.861 429 R HN 0.562 nan 8.270 nan 0.000 0.440 430 A N 0.734 123.618 122.820 0.107 0.000 1.902 430 A HA 0.257 4.576 4.320 -0.001 0.000 0.217 430 A C 2.819 180.531 177.584 0.213 0.000 1.181 430 A CA 1.862 54.010 52.037 0.185 0.000 0.623 430 A CB -0.809 18.259 19.000 0.112 0.000 0.818 430 A HN 0.924 nan 8.150 nan 0.000 0.443 431 A N -0.684 122.223 122.820 0.144 0.000 1.902 431 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 431 A C 2.234 179.844 177.584 0.044 0.000 1.181 431 A CA 1.727 53.835 52.037 0.118 0.000 0.623 431 A CB -0.905 18.203 19.000 0.180 0.000 0.818 431 A HN 0.363 nan 8.150 nan 0.000 0.443 432 V N -0.265 119.657 119.914 0.014 0.000 2.343 432 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 432 V C 3.034 179.109 176.094 -0.031 0.000 1.051 432 V CA 1.938 64.218 62.300 -0.035 0.000 1.036 432 V CB -1.002 30.794 31.823 -0.045 0.000 0.654 432 V HN 0.621 nan 8.190 nan 0.000 0.451 433 A N -1.188 121.625 122.820 -0.012 0.000 1.873 433 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 433 A C 2.031 179.479 177.584 -0.227 0.000 1.186 433 A CA 1.754 53.721 52.037 -0.116 0.000 0.616 433 A CB -0.682 18.231 19.000 -0.146 0.000 0.823 433 A HN 0.582 nan 8.150 nan 0.000 0.442 434 Y N -0.271 120.036 120.300 0.013 0.000 2.220 434 Y HA 0.135 4.684 4.550 -0.001 0.000 0.291 434 Y C 0.890 176.775 175.900 -0.025 0.000 1.129 434 Y CA 0.498 58.617 58.100 0.032 0.000 1.161 434 Y CB -0.173 38.319 38.460 0.054 0.000 0.997 434 Y HN 0.055 nan 8.280 nan 0.000 0.522 435 L N 1.458 122.657 121.223 -0.041 0.000 2.387 435 L HA 0.305 4.644 4.340 -0.001 0.000 0.267 435 L C -0.585 176.197 176.870 -0.147 0.000 1.197 435 L CA -0.199 54.423 54.840 -0.363 0.000 1.070 435 L CB -0.024 41.779 42.059 -0.427 0.000 1.349 435 L HN -0.046 nan 8.230 nan 0.000 0.422 436 V N 2.385 122.336 119.914 0.062 0.000 3.087 436 V HA 0.296 4.416 4.120 -0.001 0.000 0.306 436 V C 0.944 177.162 176.094 0.207 0.000 1.187 436 V CA -0.610 61.748 62.300 0.097 0.000 0.999 436 V CB 2.728 34.567 31.823 0.026 0.000 1.049 436 V HN 0.696 nan 8.190 nan 0.000 0.431 437 R N 1.544 122.118 120.500 0.124 0.000 2.096 437 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 437 R C 1.997 178.343 176.300 0.077 0.000 1.127 437 R CA 2.295 58.457 56.100 0.103 0.000 0.968 437 R CB -0.156 30.177 30.300 0.054 0.000 0.861 437 R HN 0.925 nan 8.270 nan 0.000 0.440 438 S N -0.370 115.366 115.700 0.060 0.000 2.474 438 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 438 S C 1.345 175.976 174.600 0.052 0.000 0.997 438 S CA 1.201 59.422 58.200 0.037 0.000 0.949 438 S CB -0.092 63.116 63.200 0.014 0.000 0.766 438 S HN 0.351 nan 8.310 nan 0.000 0.517 439 N N 1.351 120.121 118.700 0.116 0.000 2.238 439 N HA 0.175 4.914 4.740 -0.001 0.000 0.222 439 N C -0.170 175.437 175.510 0.160 0.000 1.133 439 N CA -0.291 52.865 53.050 0.177 0.000 0.854 439 N CB 0.145 38.794 38.487 0.271 0.000 1.041 439 N HN 0.344 nan 8.380 nan 0.000 0.510 440 R N 0.277 120.798 120.500 0.034 0.000 2.294 440 R HA 0.366 4.705 4.340 -0.001 0.000 0.319 440 R C -1.019 175.199 176.300 -0.137 0.000 0.984 440 R CA -0.062 55.915 56.100 -0.206 0.000 0.861 440 R CB 0.744 30.974 30.300 -0.118 0.000 1.104 440 R HN 0.012 nan 8.270 nan 0.000 0.451 441 T N 3.826 118.267 114.554 -0.187 0.000 2.807 441 T HA 0.289 4.638 4.350 -0.001 0.000 0.279 441 T C -0.845 173.795 174.700 -0.099 0.000 0.993 441 T CA -0.667 61.386 62.100 -0.079 0.000 0.970 441 T CB 1.625 70.493 68.868 -0.001 0.000 0.950 441 T HN 0.507 nan 8.240 nan 0.000 0.441 442 E N 0.999 121.172 120.200 -0.045 0.000 2.179 442 E HA 0.591 4.941 4.350 -0.001 0.000 0.275 442 E C -0.096 176.508 176.600 0.007 0.000 0.945 442 E CA -0.962 55.424 56.400 -0.025 0.000 0.792 442 E CB 1.709 31.401 29.700 -0.013 0.000 1.125 442 E HN 0.682 nan 8.360 nan 0.000 0.397 443 G N 2.431 111.245 108.800 0.023 0.000 2.530 443 G HA2 0.594 4.553 3.960 -0.001 0.000 0.316 443 G HA3 0.594 4.553 3.960 -0.001 0.000 0.316 443 G C -0.697 174.244 174.900 0.070 0.000 1.298 443 G CA -0.593 44.538 45.100 0.052 0.000 0.948 443 G HN 0.325 nan 8.290 nan 0.000 0.486 444 R N 0.435 120.987 120.500 0.087 0.000 2.621 444 R HA 0.396 4.735 4.340 -0.001 0.000 0.284 444 R C -1.997 174.411 176.300 0.180 0.000 0.998 444 R CA -0.911 55.250 56.100 0.102 0.000 0.895 444 R CB 2.744 33.081 30.300 0.063 0.000 1.195 444 R HN 0.566 nan 8.270 nan 0.000 0.450 445 Y N 4.624 124.947 120.300 0.037 0.000 2.338 445 Y HA 0.460 5.009 4.550 -0.001 0.000 0.333 445 Y C -1.082 174.835 175.900 0.028 0.000 0.968 445 Y CA -1.397 56.724 58.100 0.033 0.000 1.123 445 Y CB 1.178 39.662 38.460 0.040 0.000 1.165 445 Y HN 0.458 nan 8.280 nan 0.000 0.452 446 I N 6.414 126.717 120.570 -0.445 0.000 2.382 446 I HA 0.464 4.633 4.170 -0.001 0.000 0.285 446 I C -2.807 172.884 176.117 -0.709 0.000 1.007 446 I CA -2.252 58.746 61.300 -0.503 0.000 1.142 446 I CB 1.260 39.137 38.000 -0.205 0.000 1.289 446 I HN 0.413 nan 8.210 nan 0.000 0.453 447 P HA 0.073 nan 4.420 nan 0.000 0.264 447 P C 0.513 177.706 177.300 -0.178 0.000 1.193 447 P CA 0.271 63.080 63.100 -0.484 0.000 0.763 447 P CB 0.461 32.008 31.700 -0.255 0.000 0.810 448 T N 0.530 115.052 114.554 -0.054 0.000 2.856 448 T HA 0.140 4.489 4.350 -0.001 0.000 0.306 448 T C 0.317 175.008 174.700 -0.014 0.000 1.062 448 T CA -0.503 61.585 62.100 -0.021 0.000 1.083 448 T CB 0.626 69.504 68.868 0.018 0.000 0.984 448 T HN 0.362 nan 8.240 nan 0.000 0.542 455 P HA 0.299 nan 4.420 nan 0.000 0.255 455 P C 0.317 177.618 177.300 0.002 0.000 1.248 455 P CA 0.171 63.272 63.100 0.002 0.000 0.807 455 P CB 0.095 31.796 31.700 0.002 0.000 1.150 456 L N 0.000 121.224 121.223 0.002 0.000 2.949 456 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 456 L CA 0.000 54.841 54.840 0.002 0.000 0.813 456 L CB 0.000 42.060 42.059 0.002 0.000 0.961 456 L HN 0.000 nan 8.230 nan 0.000 0.502