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 3nng_1_B DATA FIRST_RESID 188 DATA SEQUENCE PGNWSAVDRS AWSVSCSNVY ADDDAKYGAH LAIDGEINTT WFTWGVANAG DATA SEQUENCE ECWWNTVLDR PVTLTGFSVT KQSAYGSGYN LRSAEIKVRK EGETEWVTYP DATA SEQUENCE RVLTFRNFKG ADPQYAAIEP PIPNVKEFRI NCLTPDNYTG FAEINLYEKQ DATA SEQUENCE L 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 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.014 177.300 -0.476 0.000 1.155 188 P CA 0.000 62.609 63.100 -0.818 0.000 0.800 188 P CB 0.000 30.967 31.700 -1.222 0.000 0.726 189 G N -0.501 108.103 108.800 -0.328 0.000 2.687 189 G HA2 0.034 3.994 3.960 -0.000 0.000 0.201 189 G HA3 0.034 3.994 3.960 -0.000 0.000 0.201 189 G C 0.443 175.327 174.900 -0.027 0.000 1.211 189 G CA 0.628 45.642 45.100 -0.145 0.000 0.637 189 G HN 0.658 nan 8.290 nan 0.000 0.900 190 N N -1.033 117.679 118.700 0.020 0.000 2.362 190 N HA 0.116 4.856 4.740 -0.000 0.000 0.211 190 N C -0.577 175.118 175.510 0.308 0.000 1.170 190 N CA -0.585 52.544 53.050 0.131 0.000 0.828 190 N CB 0.176 38.732 38.487 0.116 0.000 1.034 190 N HN 0.130 nan 8.380 nan 0.000 0.475 191 W N 1.199 122.453 121.300 -0.077 0.000 2.391 191 W HA 0.454 5.114 4.660 -0.000 0.000 0.311 191 W C -0.204 176.334 176.519 0.031 0.000 1.087 191 W CA -1.251 56.060 57.345 -0.056 0.000 1.209 191 W CB 1.525 30.828 29.460 -0.262 0.000 1.273 191 W HN -0.153 nan 8.180 nan 0.000 0.482 192 S N 2.558 118.429 115.700 0.284 0.000 2.498 192 S HA 0.727 5.197 4.470 -0.000 0.000 0.317 192 S C -0.200 174.600 174.600 0.334 0.000 1.090 192 S CA -0.639 57.717 58.200 0.259 0.000 1.089 192 S CB 0.391 63.678 63.200 0.145 0.000 0.997 192 S HN 0.493 nan 8.310 nan 0.000 0.470 193 A N 4.366 127.416 122.820 0.383 0.000 2.488 193 A HA 0.443 4.763 4.320 -0.000 0.000 0.249 193 A C 0.014 177.617 177.584 0.031 0.000 1.083 193 A CA -0.203 51.953 52.037 0.198 0.000 0.768 193 A CB 0.043 19.179 19.000 0.226 0.000 1.017 193 A HN 0.730 nan 8.150 nan 0.000 0.496 194 V N 3.752 123.630 119.914 -0.060 0.000 2.498 194 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 194 V C 0.475 176.473 176.094 -0.161 0.000 1.048 194 V CA -0.489 61.802 62.300 -0.014 0.000 0.967 194 V CB 1.226 33.134 31.823 0.142 0.000 0.988 194 V HN 0.997 nan 8.190 nan 0.000 0.473 195 D N 4.045 124.361 120.400 -0.140 0.000 2.493 195 D HA 0.017 4.656 4.640 -0.000 0.000 0.240 195 D C 1.021 176.980 176.300 -0.568 0.000 1.142 195 D CA 0.505 54.353 54.000 -0.253 0.000 0.872 195 D CB 0.639 41.362 40.800 -0.129 0.000 1.173 195 D HN 0.479 nan 8.370 nan 0.000 0.467 196 R N 1.522 121.539 120.500 -0.805 0.000 2.334 196 R HA 0.032 4.372 4.340 -0.000 0.000 0.212 196 R C 1.977 177.904 176.300 -0.623 0.000 0.897 196 R CA 0.425 55.661 56.100 -1.440 0.000 1.056 196 R CB 0.160 29.707 30.300 -1.255 0.000 1.046 196 R HN 0.502 nan 8.270 nan 0.000 0.513 197 S N 0.335 115.843 115.700 -0.319 0.000 2.469 197 S HA -0.077 4.393 4.470 -0.000 0.000 0.238 197 S C 1.621 176.206 174.600 -0.026 0.000 0.998 197 S CA 1.063 59.189 58.200 -0.123 0.000 0.957 197 S CB 0.183 63.333 63.200 -0.083 0.000 0.764 197 S HN 0.289 nan 8.310 nan 0.000 0.514 198 A N -0.587 122.239 122.820 0.011 0.000 2.538 198 A HA 0.431 4.751 4.320 -0.000 0.000 0.269 198 A C -0.089 177.650 177.584 0.259 0.000 1.231 198 A CA -0.769 51.334 52.037 0.111 0.000 0.948 198 A CB -0.176 18.878 19.000 0.091 0.000 1.110 198 A HN 0.461 nan 8.150 nan 0.000 0.529 199 W N 0.133 121.451 121.300 0.030 0.000 2.148 199 W HA 0.406 5.066 4.660 -0.000 0.000 0.347 199 W C 0.799 177.329 176.519 0.018 0.000 1.288 199 W CA -0.242 57.121 57.345 0.031 0.000 1.252 199 W CB 0.412 29.913 29.460 0.069 0.000 1.156 199 W HN 0.164 nan 8.180 nan 0.000 0.580 200 S N 2.982 118.783 115.700 0.168 0.000 2.669 200 S HA 0.554 5.024 4.470 -0.000 0.000 0.315 200 S C -0.902 173.680 174.600 -0.029 0.000 1.106 200 S CA -0.711 57.528 58.200 0.065 0.000 1.107 200 S CB -0.307 62.908 63.200 0.025 0.000 0.990 200 S HN 0.325 nan 8.310 nan 0.000 0.471 201 V N 3.010 122.901 119.914 -0.038 0.000 2.850 201 V HA 1.042 5.162 4.120 -0.000 0.000 0.315 201 V C -0.203 175.743 176.094 -0.246 0.000 1.064 201 V CA -0.482 61.661 62.300 -0.262 0.000 0.979 201 V CB 1.452 33.114 31.823 -0.268 0.000 1.039 201 V HN 0.948 nan 8.190 nan 0.000 0.452 202 S N 1.369 116.818 115.700 -0.419 0.000 2.643 202 S HA 0.902 5.371 4.470 -0.000 0.000 0.270 202 S C -0.473 173.874 174.600 -0.421 0.000 1.166 202 S CA -0.216 57.842 58.200 -0.238 0.000 0.815 202 S CB 1.200 64.396 63.200 -0.006 0.000 1.139 202 S HN 2.501 nan 8.310 nan 0.000 0.472 203 C N -0.338 118.697 119.300 -0.442 0.000 3.321 203 C HA 0.833 5.293 4.460 -0.000 0.000 0.329 203 C C 1.715 175.937 174.990 -1.280 0.000 1.394 203 C CA 0.045 58.517 59.018 -0.910 0.000 1.291 203 C CB 0.696 28.083 27.740 -0.588 0.000 1.606 203 C HN 1.385 nan 8.230 nan 0.000 0.463 204 S N 1.605 116.258 115.700 -1.745 0.000 2.355 204 S HA 0.021 4.490 4.470 -0.000 0.000 0.222 204 S C 0.353 174.750 174.600 -0.339 0.000 1.031 204 S CA 1.372 58.835 58.200 -1.229 0.000 0.993 204 S CB -0.769 61.768 63.200 -1.106 0.000 0.859 204 S HN 0.929 nan 8.310 nan 0.000 0.453 205 N N -1.408 117.234 118.700 -0.097 0.000 2.710 205 N HA 0.555 5.295 4.740 -0.000 0.000 0.257 205 N C -2.282 173.388 175.510 0.266 0.000 1.327 205 N CA -0.680 52.458 53.050 0.146 0.000 0.861 205 N CB 2.441 41.102 38.487 0.290 0.000 1.532 205 N HN 0.002 nan 8.380 nan 0.000 0.499 206 V N 2.254 122.341 119.914 0.290 0.000 2.384 206 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 206 V C -0.664 175.489 176.094 0.099 0.000 1.020 206 V CA -0.592 61.853 62.300 0.242 0.000 0.850 206 V CB 0.691 32.675 31.823 0.269 0.000 0.987 206 V HN 0.666 nan 8.190 nan 0.000 0.436 207 Y N 4.942 125.022 120.300 -0.366 0.000 2.903 207 Y HA 0.202 4.751 4.550 -0.000 0.000 0.338 207 Y C 1.246 176.968 175.900 -0.297 0.000 1.265 207 Y CA 0.842 58.411 58.100 -0.884 0.000 1.532 207 Y CB 0.359 38.310 38.460 -0.848 0.000 1.293 207 Y HN 1.061 nan 8.280 nan 0.000 0.609 208 A N 3.739 125.931 122.820 -1.047 0.000 2.799 208 A HA -0.324 3.996 4.320 -0.000 0.000 0.274 208 A C 0.719 178.328 177.584 0.042 0.000 1.393 208 A CA 1.188 53.001 52.037 -0.372 0.000 0.909 208 A CB -2.212 16.563 19.000 -0.374 0.000 1.012 208 A HN 0.999 nan 8.150 nan 0.000 0.653 209 D N -0.917 119.589 120.400 0.176 0.000 2.733 209 D HA -0.175 4.465 4.640 -0.000 0.000 0.232 209 D C -0.146 176.239 176.300 0.142 0.000 1.161 209 D CA 1.745 55.856 54.000 0.185 0.000 0.653 209 D CB -0.956 39.938 40.800 0.157 0.000 1.052 209 D HN 0.805 nan 8.370 nan 0.000 0.424 210 D N 0.317 120.819 120.400 0.170 0.000 2.622 210 D HA 0.089 4.729 4.640 -0.000 0.000 0.262 210 D C 1.041 177.423 176.300 0.137 0.000 1.189 210 D CA -0.453 53.625 54.000 0.131 0.000 0.985 210 D CB 0.441 41.306 40.800 0.108 0.000 0.994 210 D HN -0.048 nan 8.370 nan 0.000 0.513 211 D N 1.783 122.272 120.400 0.150 0.000 2.149 211 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 211 D C 1.793 178.225 176.300 0.221 0.000 1.001 211 D CA 1.580 55.700 54.000 0.200 0.000 0.849 211 D CB 0.386 41.294 40.800 0.181 0.000 0.939 211 D HN 0.419 nan 8.370 nan 0.000 0.449 212 A N -0.548 122.352 122.820 0.133 0.000 2.067 212 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 212 A C 2.046 179.627 177.584 -0.004 0.000 1.156 212 A CA 1.139 53.246 52.037 0.117 0.000 0.683 212 A CB -0.233 18.800 19.000 0.056 0.000 0.808 212 A HN 0.192 nan 8.150 nan 0.000 0.455 213 K N -2.492 117.826 120.400 -0.136 0.000 2.313 213 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 213 K C 0.021 176.295 176.600 -0.544 0.000 1.061 213 K CA 0.505 56.534 56.287 -0.430 0.000 0.980 213 K CB 0.303 32.395 32.500 -0.681 0.000 0.888 213 K HN 0.441 nan 8.250 nan 0.000 0.502 214 Y N -0.230 120.095 120.300 0.042 0.000 2.738 214 Y HA 0.344 4.893 4.550 -0.000 0.000 0.249 214 Y C 0.577 176.561 175.900 0.139 0.000 1.157 214 Y CA -0.741 57.397 58.100 0.063 0.000 1.189 214 Y CB 0.662 39.183 38.460 0.101 0.000 1.262 214 Y HN -0.026 nan 8.280 nan 0.000 0.554 215 G N 0.263 109.160 108.800 0.162 0.000 2.614 215 G HA2 0.295 4.254 3.960 -0.000 0.000 0.239 215 G HA3 0.295 4.254 3.960 -0.000 0.000 0.239 215 G C 1.129 176.130 174.900 0.168 0.000 1.240 215 G CA 0.238 45.441 45.100 0.171 0.000 0.842 215 G HN 0.381 nan 8.290 nan 0.000 0.584 216 A N 0.625 123.583 122.820 0.230 0.000 1.940 216 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 216 A C 2.037 179.819 177.584 0.329 0.000 1.176 216 A CA 2.034 54.160 52.037 0.148 0.000 0.631 216 A CB -0.811 18.078 19.000 -0.184 0.000 0.814 216 A HN 0.929 nan 8.150 nan 0.000 0.446 217 H N -0.576 118.643 119.070 0.249 0.000 2.489 217 H HA 0.019 4.575 4.556 -0.000 0.000 0.293 217 H C 1.596 177.080 175.328 0.260 0.000 1.066 217 H CA 1.282 57.477 56.048 0.245 0.000 1.305 217 H CB -0.688 29.165 29.762 0.151 0.000 1.386 217 H HN 0.458 nan 8.280 nan 0.000 0.551 218 L N 0.707 121.782 121.223 -0.245 0.000 2.551 218 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 218 L C 2.562 179.500 176.870 0.113 0.000 1.153 218 L CA 0.537 55.327 54.840 -0.083 0.000 0.851 218 L CB -0.212 41.760 42.059 -0.146 0.000 0.959 218 L HN 0.351 nan 8.230 nan 0.000 0.451 219 A N 0.408 123.369 122.820 0.236 0.000 2.218 219 A HA 0.143 4.463 4.320 -0.000 0.000 0.209 219 A C 1.513 179.199 177.584 0.170 0.000 1.168 219 A CA 0.294 52.468 52.037 0.228 0.000 0.804 219 A CB -0.281 18.849 19.000 0.215 0.000 0.834 219 A HN 0.534 nan 8.150 nan 0.000 0.482 220 I N -3.518 117.182 120.570 0.216 0.000 3.491 220 I HA 0.317 4.486 4.170 -0.000 0.000 0.332 220 I C -0.029 176.135 176.117 0.079 0.000 1.565 220 I CA -0.216 61.165 61.300 0.136 0.000 1.050 220 I CB 0.709 38.843 38.000 0.223 0.000 1.348 220 I HN 0.025 nan 8.210 nan 0.000 0.506 221 D N 0.494 120.943 120.400 0.082 0.000 2.363 221 D HA 0.214 4.854 4.640 -0.000 0.000 0.214 221 D C 1.598 177.915 176.300 0.028 0.000 1.093 221 D CA 0.307 54.344 54.000 0.063 0.000 0.837 221 D CB 0.400 41.254 40.800 0.091 0.000 0.948 221 D HN 0.460 nan 8.370 nan 0.000 0.507 222 G N 0.414 109.222 108.800 0.013 0.000 2.189 222 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 222 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 222 G C 0.139 175.045 174.900 0.011 0.000 0.975 222 G CA 0.488 45.590 45.100 0.004 0.000 0.644 222 G HN 0.576 nan 8.290 nan 0.000 0.537 223 E N 0.274 120.484 120.200 0.017 0.000 2.055 223 E HA 0.598 4.947 4.350 -0.000 0.000 0.274 223 E C 1.280 177.884 176.600 0.008 0.000 0.949 223 E CA -0.740 55.667 56.400 0.011 0.000 0.775 223 E CB 0.475 30.181 29.700 0.011 0.000 1.097 223 E HN 0.178 nan 8.360 nan 0.000 0.404 224 I N 4.374 124.945 120.570 0.002 0.000 2.315 224 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 224 I C 1.034 177.140 176.117 -0.017 0.000 1.125 224 I CA 1.417 62.715 61.300 -0.004 0.000 1.392 224 I CB -0.063 37.934 38.000 -0.005 0.000 1.065 224 I HN 0.566 nan 8.210 nan 0.000 0.424 225 N N 0.092 118.779 118.700 -0.022 0.000 2.461 225 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 225 N C 0.383 175.863 175.510 -0.050 0.000 1.134 225 N CA 0.880 53.906 53.050 -0.041 0.000 0.878 225 N CB -0.114 38.348 38.487 -0.041 0.000 0.972 225 N HN 0.528 nan 8.380 nan 0.000 0.456 226 T N -2.666 111.871 114.554 -0.028 0.000 2.918 226 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 226 T C -0.088 174.617 174.700 0.008 0.000 1.026 226 T CA -0.602 61.482 62.100 -0.027 0.000 1.031 226 T CB 2.802 71.660 68.868 -0.016 0.000 1.046 226 T HN -0.166 nan 8.240 nan 0.000 0.479 227 T N 0.825 115.399 114.554 0.033 0.000 2.942 227 T HA 0.410 4.760 4.350 -0.000 0.000 0.327 227 T C -2.108 172.703 174.700 0.185 0.000 1.360 227 T CA -0.748 61.408 62.100 0.094 0.000 1.055 227 T CB 1.075 69.972 68.868 0.047 0.000 1.261 227 T HN 0.781 nan 8.240 nan 0.000 0.485 228 W N 5.964 127.254 121.300 -0.017 0.000 2.253 228 W HA 0.622 5.281 4.660 -0.000 0.000 0.322 228 W C -1.716 174.792 176.519 -0.018 0.000 1.342 228 W CA -0.978 56.347 57.345 -0.033 0.000 1.218 228 W CB 0.198 29.565 29.460 -0.155 0.000 1.205 228 W HN 0.490 nan 8.180 nan 0.000 0.551 229 F N 5.802 125.323 119.950 -0.716 0.000 2.581 229 F HA 0.567 5.094 4.527 -0.000 0.000 0.311 229 F C -0.459 174.741 175.800 -1.001 0.000 1.113 229 F CA -0.431 57.015 58.000 -0.925 0.000 0.935 229 F CB 1.911 40.472 39.000 -0.732 0.000 1.232 229 F HN 0.323 nan 8.300 nan 0.000 0.445 230 T N 3.479 117.075 114.554 -1.597 0.000 2.731 230 T HA 0.348 4.698 4.350 -0.000 0.000 0.300 230 T C -1.746 172.404 174.700 -0.917 0.000 1.283 230 T CA -0.479 61.007 62.100 -1.023 0.000 1.005 230 T CB 0.835 69.254 68.868 -0.747 0.000 1.420 230 T HN 0.480 nan 8.240 nan 0.000 0.503 231 W N 1.628 122.725 121.300 -0.339 0.000 2.218 231 W HA 0.495 5.155 4.660 -0.000 0.000 0.326 231 W C 1.035 177.332 176.519 -0.370 0.000 1.276 231 W CA -0.474 56.653 57.345 -0.364 0.000 1.210 231 W CB 0.333 29.655 29.460 -0.229 0.000 1.143 231 W HN 0.911 nan 8.180 nan 0.000 0.563 232 G N 0.739 109.417 108.800 -0.203 0.000 2.621 232 G HA2 0.235 4.195 3.960 -0.000 0.000 0.271 232 G HA3 0.235 4.195 3.960 -0.000 0.000 0.271 232 G C 0.632 175.504 174.900 -0.047 0.000 1.236 232 G CA -0.635 44.390 45.100 -0.125 0.000 0.958 232 G HN 0.338 nan 8.290 nan 0.000 0.512 233 V N 0.890 120.801 119.914 -0.006 0.000 2.392 233 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 233 V C 3.217 179.304 176.094 -0.012 0.000 1.059 233 V CA 2.604 64.914 62.300 0.016 0.000 1.051 233 V CB -0.803 31.047 31.823 0.045 0.000 0.658 233 V HN 0.814 nan 8.190 nan 0.000 0.455 234 A N -0.228 122.575 122.820 -0.028 0.000 2.015 234 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 234 A C 2.016 179.561 177.584 -0.064 0.000 1.163 234 A CA 1.786 53.801 52.037 -0.037 0.000 0.646 234 A CB -0.441 18.541 19.000 -0.031 0.000 0.806 234 A HN 0.602 nan 8.150 nan 0.000 0.448 235 N N -0.561 118.083 118.700 -0.093 0.000 2.336 235 N HA 0.122 4.861 4.740 -0.000 0.000 0.177 235 N C 1.250 176.671 175.510 -0.149 0.000 1.018 235 N CA 1.298 54.272 53.050 -0.126 0.000 0.878 235 N CB 0.005 38.399 38.487 -0.156 0.000 0.997 235 N HN 0.416 nan 8.380 nan 0.000 0.433 236 A N -1.035 121.728 122.820 -0.095 0.000 2.545 236 A HA 0.572 4.891 4.320 -0.000 0.000 0.263 236 A C 1.330 178.883 177.584 -0.051 0.000 1.202 236 A CA 0.598 52.567 52.037 -0.113 0.000 0.959 236 A CB 0.132 19.082 19.000 -0.083 0.000 1.124 236 A HN 0.231 nan 8.150 nan 0.000 0.543 237 G N 0.284 109.068 108.800 -0.027 0.000 2.347 237 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.247 237 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.247 237 G C 0.051 174.978 174.900 0.045 0.000 1.037 237 G CA 0.842 45.942 45.100 0.001 0.000 0.622 237 G HN 1.323 nan 8.290 nan 0.000 0.521 238 E N -1.993 118.249 120.200 0.071 0.000 2.412 238 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 238 E C -1.178 175.505 176.600 0.138 0.000 0.984 238 E CA -0.662 55.832 56.400 0.157 0.000 0.788 238 E CB 1.758 31.614 29.700 0.259 0.000 1.277 238 E HN 0.805 nan 8.360 nan 0.000 0.455 239 C N 3.954 123.387 119.300 0.222 0.000 2.887 239 C HA 0.732 5.192 4.460 -0.000 0.000 0.379 239 C C -1.862 173.346 174.990 0.363 0.000 1.064 239 C CA -0.061 59.059 59.018 0.170 0.000 1.282 239 C CB -0.197 27.616 27.740 0.121 0.000 1.749 239 C HN 0.775 nan 8.230 nan 0.000 0.489 240 W N 3.792 125.286 121.300 0.323 0.000 3.146 240 W HA 0.594 5.253 4.660 -0.000 0.000 0.319 240 W C -1.962 174.603 176.519 0.078 0.000 1.258 240 W CA -1.337 56.141 57.345 0.221 0.000 1.189 240 W CB 0.725 30.212 29.460 0.045 0.000 1.412 240 W HN 0.770 nan 8.180 nan 0.000 0.567 241 W N 4.181 125.561 121.300 0.133 0.000 2.883 241 W HA 0.493 5.153 4.660 -0.000 0.000 0.335 241 W C -1.490 175.147 176.519 0.197 0.000 1.083 241 W CA -0.502 56.701 57.345 -0.236 0.000 1.233 241 W CB 1.703 30.815 29.460 -0.579 0.000 1.412 241 W HN 0.410 nan 8.180 nan 0.000 0.490 242 N N 3.431 121.939 118.700 -0.319 0.000 2.225 242 N HA 0.459 5.199 4.740 -0.000 0.000 0.298 242 N C -1.910 173.214 175.510 -0.643 0.000 1.076 242 N CA -0.171 52.762 53.050 -0.195 0.000 0.792 242 N CB 2.594 41.095 38.487 0.024 0.000 1.498 242 N HN 0.398 nan 8.380 nan 0.000 0.474 243 T N 1.386 115.746 114.554 -0.324 0.000 2.921 243 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 243 T C -1.164 173.362 174.700 -0.290 0.000 1.013 243 T CA -0.391 61.468 62.100 -0.403 0.000 0.990 243 T CB 0.854 69.391 68.868 -0.550 0.000 1.023 243 T HN 0.131 nan 8.240 nan 0.000 0.447 244 V N 6.428 126.195 119.914 -0.246 0.000 2.385 244 V HA 0.397 4.517 4.120 -0.000 0.000 0.269 244 V C 0.001 175.931 176.094 -0.275 0.000 1.043 244 V CA -0.702 61.476 62.300 -0.203 0.000 0.906 244 V CB 0.521 32.278 31.823 -0.109 0.000 0.995 244 V HN 0.731 nan 8.190 nan 0.000 0.467 245 L N 4.912 125.938 121.223 -0.329 0.000 2.417 245 L HA 0.292 4.631 4.340 -0.000 0.000 0.268 245 L C 1.524 178.379 176.870 -0.025 0.000 1.158 245 L CA 0.198 54.870 54.840 -0.281 0.000 0.819 245 L CB 0.477 42.398 42.059 -0.230 0.000 1.112 245 L HN 0.754 nan 8.230 nan 0.000 0.458 246 D N 0.796 121.278 120.400 0.136 0.000 2.347 246 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 246 D C 0.262 176.601 176.300 0.066 0.000 0.976 246 D CA 0.292 54.353 54.000 0.101 0.000 0.884 246 D CB 0.124 41.005 40.800 0.134 0.000 0.915 246 D HN 0.586 nan 8.370 nan 0.000 0.526 247 R N -0.297 120.246 120.500 0.071 0.000 2.698 247 R HA 0.561 4.901 4.340 -0.000 0.000 0.275 247 R C -3.196 173.114 176.300 0.017 0.000 1.001 247 R CA -1.851 54.272 56.100 0.039 0.000 0.896 247 R CB 1.254 31.584 30.300 0.050 0.000 1.218 247 R HN -0.240 nan 8.270 nan 0.000 0.462 248 P HA 0.082 nan 4.420 nan 0.000 0.275 248 P C -0.348 176.949 177.300 -0.006 0.000 1.227 248 P CA -0.382 62.704 63.100 -0.023 0.000 0.781 248 P CB 1.399 33.081 31.700 -0.031 0.000 0.906 249 V N -0.699 119.209 119.914 -0.012 0.000 3.040 249 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 249 V C -0.121 175.967 176.094 -0.010 0.000 1.115 249 V CA -0.776 61.523 62.300 -0.001 0.000 0.998 249 V CB 1.534 33.363 31.823 0.010 0.000 1.042 249 V HN 0.388 nan 8.190 nan 0.000 0.433 250 T N 4.793 119.343 114.554 -0.007 0.000 2.855 250 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 250 T C -0.222 174.459 174.700 -0.032 0.000 0.941 250 T CA 0.267 62.361 62.100 -0.011 0.000 1.030 250 T CB -0.123 68.743 68.868 -0.003 0.000 0.935 250 T HN 0.694 nan 8.240 nan 0.000 0.564 251 L N 4.238 125.442 121.223 -0.033 0.000 2.369 251 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 251 L C 1.343 178.149 176.870 -0.107 0.000 1.108 251 L CA 0.727 55.532 54.840 -0.059 0.000 0.852 251 L CB 0.907 42.960 42.059 -0.010 0.000 1.169 251 L HN 0.538 nan 8.230 nan 0.000 0.452 252 T N 2.437 116.853 114.554 -0.229 0.000 3.015 252 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 252 T C 0.376 174.714 174.700 -0.604 0.000 1.057 252 T CA 0.421 62.302 62.100 -0.365 0.000 1.066 252 T CB -0.022 68.551 68.868 -0.492 0.000 0.959 252 T HN 0.817 nan 8.240 nan 0.000 0.488 253 G N 0.484 108.922 108.800 -0.604 0.000 2.356 253 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 253 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 253 G C -1.794 173.136 174.900 0.049 0.000 1.423 253 G CA -0.596 44.209 45.100 -0.493 0.000 0.806 253 G HN 0.362 nan 8.290 nan 0.000 0.527 254 F N -0.783 119.282 119.950 0.192 0.000 2.664 254 F HA 0.921 5.447 4.527 -0.000 0.000 0.317 254 F C -0.216 175.870 175.800 0.476 0.000 1.108 254 F CA -0.834 57.299 58.000 0.221 0.000 0.957 254 F CB 1.998 40.994 39.000 -0.007 0.000 1.365 254 F HN 1.061 nan 8.300 nan 0.000 0.475 255 S N 0.956 116.900 115.700 0.406 0.000 2.541 255 S HA 0.859 5.329 4.470 -0.000 0.000 0.271 255 S C -1.293 173.344 174.600 0.062 0.000 1.133 255 S CA -0.182 58.130 58.200 0.187 0.000 0.876 255 S CB 1.372 64.675 63.200 0.172 0.000 1.105 255 S HN 1.891 nan 8.310 nan 0.000 0.470 256 V N -0.459 119.442 119.914 -0.023 0.000 3.040 256 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 256 V C 0.040 176.108 176.094 -0.042 0.000 1.115 256 V CA -0.292 61.895 62.300 -0.187 0.000 0.998 256 V CB 1.123 32.702 31.823 -0.407 0.000 1.042 256 V HN 1.295 nan 8.190 nan 0.000 0.433 257 T N -0.551 113.912 114.554 -0.152 0.000 2.889 257 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 257 T C 0.094 174.341 174.700 -0.756 0.000 0.995 257 T CA -0.605 61.375 62.100 -0.200 0.000 0.966 257 T CB 1.450 70.263 68.868 -0.092 0.000 1.237 257 T HN 1.270 nan 8.240 nan 0.000 0.591 258 K N 0.552 120.463 120.400 -0.814 0.000 2.286 258 K HA 0.060 4.380 4.320 -0.000 0.000 0.256 258 K C 0.031 176.417 176.600 -0.356 0.000 0.999 258 K CA -0.547 55.251 56.287 -0.815 0.000 0.908 258 K CB 0.438 32.758 32.500 -0.300 0.000 0.981 258 K HN 0.757 nan 8.250 nan 0.000 0.500 259 Q N 1.075 120.743 119.800 -0.221 0.000 2.227 259 Q HA 0.126 4.466 4.340 -0.000 0.000 0.245 259 Q C -0.733 175.215 176.000 -0.087 0.000 0.926 259 Q CA -0.171 55.589 55.803 -0.071 0.000 0.895 259 Q CB 1.649 30.409 28.738 0.037 0.000 1.230 259 Q HN 0.723 nan 8.270 nan 0.000 0.450 260 S N 1.732 117.368 115.700 -0.107 0.000 2.730 260 S HA 0.305 4.775 4.470 -0.000 0.000 0.244 260 S C 0.685 175.127 174.600 -0.264 0.000 1.022 260 S CA 0.264 58.377 58.200 -0.145 0.000 1.014 260 S CB 0.510 63.651 63.200 -0.099 0.000 0.963 260 S HN 0.676 nan 8.310 nan 0.000 0.540 261 A N 0.414 122.963 122.820 -0.453 0.000 1.878 261 A HA 0.409 4.729 4.320 -0.000 0.000 0.213 261 A C 0.426 177.338 177.584 -1.120 0.000 1.192 261 A CA 1.055 52.588 52.037 -0.841 0.000 0.619 261 A CB -0.021 18.155 19.000 -1.373 0.000 0.837 261 A HN 0.454 nan 8.150 nan 0.000 0.446 262 Y N -2.281 117.720 120.300 -0.499 0.000 2.974 262 Y HA 0.544 5.094 4.550 -0.000 0.000 0.310 262 Y C 1.169 177.053 175.900 -0.026 0.000 1.526 262 Y CA -1.007 56.936 58.100 -0.261 0.000 1.087 262 Y CB -0.059 38.181 38.460 -0.367 0.000 1.404 262 Y HN 0.204 nan 8.280 nan 0.000 0.491 263 G N 0.031 109.004 108.800 0.289 0.000 2.690 263 G HA2 0.235 4.194 3.960 -0.000 0.000 0.239 263 G HA3 0.235 4.194 3.960 -0.000 0.000 0.239 263 G C 0.820 175.746 174.900 0.044 0.000 1.233 263 G CA 0.186 45.345 45.100 0.099 0.000 0.847 263 G HN 0.739 nan 8.290 nan 0.000 0.588 264 S N 0.023 115.719 115.700 -0.006 0.000 2.469 264 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 264 S C 2.299 176.878 174.600 -0.036 0.000 0.998 264 S CA 1.130 59.338 58.200 0.014 0.000 0.957 264 S CB -0.284 62.938 63.200 0.037 0.000 0.764 264 S HN 0.959 nan 8.310 nan 0.000 0.514 265 G N -0.030 108.641 108.800 -0.215 0.000 2.498 265 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.219 265 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.219 265 G C 0.728 175.429 174.900 -0.332 0.000 1.119 265 G CA 0.421 45.323 45.100 -0.330 0.000 0.766 265 G HN 0.679 nan 8.290 nan 0.000 0.552 266 Y N 0.270 120.626 120.300 0.093 0.000 2.458 266 Y HA 0.244 4.794 4.550 -0.000 0.000 0.256 266 Y C 1.082 177.035 175.900 0.088 0.000 1.159 266 Y CA -1.464 56.703 58.100 0.112 0.000 1.261 266 Y CB -0.576 38.016 38.460 0.220 0.000 1.119 266 Y HN 0.109 nan 8.280 nan 0.000 0.524 267 N N 1.301 120.104 118.700 0.171 0.000 2.454 267 N HA 0.025 4.764 4.740 -0.000 0.000 0.254 267 N C -0.352 175.283 175.510 0.209 0.000 1.228 267 N CA -0.291 52.834 53.050 0.126 0.000 0.900 267 N CB 0.701 39.301 38.487 0.188 0.000 1.089 267 N HN 0.152 nan 8.380 nan 0.000 0.449 268 L N 2.414 123.746 121.223 0.180 0.000 2.559 268 L HA -0.107 4.233 4.340 -0.000 0.000 0.282 268 L C 1.270 178.360 176.870 0.366 0.000 1.232 268 L CA 0.797 55.779 54.840 0.236 0.000 0.885 268 L CB 0.398 42.546 42.059 0.148 0.000 1.131 268 L HN 0.720 nan 8.230 nan 0.000 0.498 269 R N 1.541 122.244 120.500 0.338 0.000 2.276 269 R HA 0.165 4.505 4.340 -0.000 0.000 0.195 269 R C -0.079 176.477 176.300 0.425 0.000 0.908 269 R CA 0.442 56.756 56.100 0.357 0.000 1.083 269 R CB 0.688 31.124 30.300 0.227 0.000 1.182 269 R HN 0.756 nan 8.270 nan 0.000 0.608 270 S N -0.219 115.713 115.700 0.386 0.000 2.570 270 S HA 0.841 5.311 4.470 -0.000 0.000 0.270 270 S C -1.282 173.546 174.600 0.379 0.000 1.149 270 S CA -0.660 57.768 58.200 0.381 0.000 0.837 270 S CB 2.698 66.037 63.200 0.230 0.000 1.124 270 S HN 0.217 nan 8.310 nan 0.000 0.465 271 A N 0.710 123.766 122.820 0.393 0.000 2.605 271 A HA 0.803 5.122 4.320 -0.000 0.000 0.294 271 A C -1.284 176.476 177.584 0.293 0.000 1.062 271 A CA -0.645 51.607 52.037 0.357 0.000 0.682 271 A CB 1.508 20.786 19.000 0.463 0.000 1.278 271 A HN 0.953 nan 8.150 nan 0.000 0.410 272 E N 0.783 121.108 120.200 0.208 0.000 2.221 272 E HA 0.654 5.004 4.350 -0.000 0.000 0.268 272 E C -1.267 175.385 176.600 0.086 0.000 0.933 272 E CA -0.696 55.801 56.400 0.162 0.000 0.809 272 E CB 1.113 30.875 29.700 0.104 0.000 1.190 272 E HN 0.500 nan 8.360 nan 0.000 0.406 273 I N 3.323 123.945 120.570 0.086 0.000 2.433 273 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 273 I C -0.417 175.672 176.117 -0.046 0.000 1.001 273 I CA -0.733 60.515 61.300 -0.087 0.000 1.119 273 I CB 1.388 39.359 38.000 -0.047 0.000 1.289 273 I HN 0.444 nan 8.210 nan 0.000 0.438 274 K N 5.795 126.101 120.400 -0.158 0.000 2.324 274 K HA 0.722 5.041 4.320 -0.000 0.000 0.253 274 K C -0.683 175.992 176.600 0.124 0.000 0.932 274 K CA -0.653 55.640 56.287 0.010 0.000 0.799 274 K CB 3.192 35.635 32.500 -0.096 0.000 1.154 274 K HN 0.472 nan 8.250 nan 0.000 0.425 275 V N -0.640 119.409 119.914 0.226 0.000 3.074 275 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 275 V C -0.752 175.312 176.094 -0.049 0.000 1.117 275 V CA -1.174 61.203 62.300 0.129 0.000 1.014 275 V CB 2.234 34.096 31.823 0.065 0.000 1.057 275 V HN 0.827 nan 8.190 nan 0.000 0.438 276 R N 1.539 121.786 120.500 -0.422 0.000 2.513 276 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 276 R C -0.718 175.364 176.300 -0.364 0.000 0.968 276 R CA -0.684 55.030 56.100 -0.643 0.000 0.872 276 R CB 1.899 31.392 30.300 -1.344 0.000 1.177 276 R HN 0.917 nan 8.270 nan 0.000 0.444 277 K N 1.987 122.239 120.400 -0.246 0.000 2.185 277 K HA 0.059 4.378 4.320 -0.000 0.000 0.271 277 K C -0.225 176.275 176.600 -0.167 0.000 1.013 277 K CA -0.344 55.847 56.287 -0.160 0.000 0.943 277 K CB 1.074 33.514 32.500 -0.099 0.000 0.998 277 K HN 0.519 nan 8.250 nan 0.000 0.468 278 E N 0.457 120.582 120.200 -0.125 0.000 2.452 278 E HA -0.082 4.268 4.350 -0.000 0.000 0.261 278 E C 0.668 177.212 176.600 -0.095 0.000 0.987 278 E CA 1.036 57.371 56.400 -0.110 0.000 0.926 278 E CB 0.161 29.815 29.700 -0.077 0.000 0.934 278 E HN 0.763 nan 8.360 nan 0.000 0.452 279 G N 3.457 112.200 108.800 -0.095 0.000 2.199 279 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 279 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 279 G C -0.113 174.737 174.900 -0.083 0.000 0.982 279 G CA 0.307 45.362 45.100 -0.075 0.000 0.632 279 G HN 0.550 nan 8.290 nan 0.000 0.529 280 E N 0.209 120.340 120.200 -0.115 0.000 2.191 280 E HA 0.536 4.886 4.350 -0.000 0.000 0.274 280 E C 1.177 177.683 176.600 -0.157 0.000 0.948 280 E CA 0.188 56.516 56.400 -0.119 0.000 0.802 280 E CB 1.390 31.015 29.700 -0.124 0.000 1.137 280 E HN 0.347 nan 8.360 nan 0.000 0.397 281 T N -1.960 112.527 114.554 -0.113 0.000 3.060 281 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 281 T C 0.409 175.062 174.700 -0.078 0.000 1.079 281 T CA -0.119 61.921 62.100 -0.101 0.000 1.013 281 T CB 0.424 69.265 68.868 -0.045 0.000 0.975 281 T HN 0.139 nan 8.240 nan 0.000 0.518 282 E N 0.824 120.980 120.200 -0.073 0.000 2.214 282 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 282 E C -1.227 175.349 176.600 -0.039 0.000 0.977 282 E CA -0.643 55.765 56.400 0.013 0.000 0.827 282 E CB 1.146 30.863 29.700 0.029 0.000 1.130 282 E HN 0.411 nan 8.360 nan 0.000 0.394 283 W N 1.319 122.583 121.300 -0.059 0.000 2.381 283 W HA 0.336 4.996 4.660 -0.000 0.000 0.329 283 W C 0.172 176.664 176.519 -0.045 0.000 1.157 283 W CA -0.671 56.634 57.345 -0.066 0.000 1.240 283 W CB 0.959 30.361 29.460 -0.096 0.000 1.199 283 W HN 0.175 nan 8.180 nan 0.000 0.579 284 V N 0.133 120.163 119.914 0.193 0.000 2.483 284 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 284 V C -0.288 175.897 176.094 0.152 0.000 1.035 284 V CA -0.649 61.731 62.300 0.133 0.000 0.896 284 V CB 1.188 33.063 31.823 0.088 0.000 0.986 284 V HN 0.471 nan 8.190 nan 0.000 0.447 285 T N 5.561 120.183 114.554 0.113 0.000 2.767 285 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 285 T C -0.675 174.110 174.700 0.142 0.000 0.963 285 T CA 0.081 62.244 62.100 0.104 0.000 1.019 285 T CB 0.676 69.574 68.868 0.049 0.000 0.923 285 T HN 0.757 nan 8.240 nan 0.000 0.468 286 Y N 6.930 127.257 120.300 0.046 0.000 2.496 286 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 286 Y C -1.360 174.577 175.900 0.062 0.000 1.080 286 Y CA -2.199 55.941 58.100 0.066 0.000 1.355 286 Y CB 0.909 39.427 38.460 0.096 0.000 1.193 286 Y HN 0.449 nan 8.280 nan 0.000 0.523 287 P HA -0.070 nan 4.420 nan 0.000 0.230 287 P C -0.405 176.719 177.300 -0.293 0.000 1.158 287 P CA 0.999 63.926 63.100 -0.288 0.000 0.769 287 P CB 0.372 31.925 31.700 -0.246 0.000 0.807 288 R N 0.282 120.495 120.500 -0.478 0.000 2.387 288 R HA 0.394 4.734 4.340 -0.000 0.000 0.314 288 R C -0.379 175.949 176.300 0.048 0.000 0.958 288 R CA -1.123 54.867 56.100 -0.182 0.000 0.846 288 R CB 1.203 31.406 30.300 -0.161 0.000 1.147 288 R HN -0.136 nan 8.270 nan 0.000 0.447 289 V N 4.479 124.434 119.914 0.068 0.000 2.655 289 V HA 0.028 4.148 4.120 -0.000 0.000 0.300 289 V C 0.659 176.843 176.094 0.151 0.000 1.044 289 V CA -0.011 62.367 62.300 0.130 0.000 1.095 289 V CB 0.541 32.423 31.823 0.097 0.000 0.952 289 V HN 0.374 nan 8.190 nan 0.000 0.485 290 L N 4.595 125.945 121.223 0.212 0.000 2.307 290 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 290 L C 0.280 177.145 176.870 -0.008 0.000 1.051 290 L CA 0.252 55.157 54.840 0.109 0.000 0.804 290 L CB 1.281 43.496 42.059 0.260 0.000 1.197 290 L HN 0.672 nan 8.230 nan 0.000 0.431 291 T N 2.926 117.329 114.554 -0.251 0.000 2.887 291 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 291 T C -0.728 173.685 174.700 -0.478 0.000 1.021 291 T CA -0.271 61.730 62.100 -0.167 0.000 1.000 291 T CB 1.395 70.234 68.868 -0.048 0.000 1.034 291 T HN 0.135 nan 8.240 nan 0.000 0.467 292 F N 1.926 121.908 119.950 0.055 0.000 2.520 292 F HA 0.569 5.096 4.527 -0.000 0.000 0.322 292 F C 0.714 176.444 175.800 -0.116 0.000 1.103 292 F CA -1.338 56.630 58.000 -0.053 0.000 0.926 292 F CB 1.695 40.691 39.000 -0.006 0.000 1.154 292 F HN 0.470 nan 8.300 nan 0.000 0.453 293 R N 0.931 121.393 120.500 -0.064 0.000 2.531 293 R HA 0.417 4.757 4.340 -0.000 0.000 0.260 293 R C -0.218 175.956 176.300 -0.211 0.000 1.144 293 R CA -0.896 55.149 56.100 -0.092 0.000 1.171 293 R CB 0.281 30.525 30.300 -0.092 0.000 1.199 293 R HN 0.669 nan 8.270 nan 0.000 0.594 294 N N -0.432 118.204 118.700 -0.107 0.000 2.353 294 N HA -0.088 4.652 4.740 -0.000 0.000 0.248 294 N C -1.411 174.008 175.510 -0.153 0.000 1.240 294 N CA 0.020 53.036 53.050 -0.056 0.000 0.862 294 N CB 0.265 38.763 38.487 0.018 0.000 1.086 294 N HN 0.409 nan 8.380 nan 0.000 0.453 295 F N 1.657 121.637 119.950 0.051 0.000 2.404 295 F HA 0.281 4.808 4.527 -0.000 0.000 0.358 295 F C 0.427 176.242 175.800 0.025 0.000 1.120 295 F CA -0.687 57.336 58.000 0.038 0.000 1.144 295 F CB 1.059 40.078 39.000 0.032 0.000 1.133 295 F HN 0.302 nan 8.300 nan 0.000 0.495 296 K N 3.121 123.612 120.400 0.152 0.000 2.310 296 K HA 0.431 4.751 4.320 -0.000 0.000 0.290 296 K C 0.841 177.505 176.600 0.106 0.000 1.077 296 K CA 0.364 56.711 56.287 0.099 0.000 0.922 296 K CB 0.271 32.805 32.500 0.056 0.000 1.057 296 K HN 0.783 nan 8.250 nan 0.000 0.479 297 G N 2.964 111.815 108.800 0.086 0.000 2.652 297 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.318 297 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.318 297 G C 0.755 175.696 174.900 0.068 0.000 1.295 297 G CA 0.348 45.485 45.100 0.062 0.000 0.999 297 G HN 0.705 nan 8.290 nan 0.000 0.548 298 A N -0.140 122.710 122.820 0.050 0.000 2.307 298 A HA 0.453 4.773 4.320 -0.000 0.000 0.218 298 A C 0.705 178.326 177.584 0.062 0.000 1.228 298 A CA 1.080 53.142 52.037 0.041 0.000 0.857 298 A CB -0.094 18.921 19.000 0.024 0.000 0.897 298 A HN 0.556 nan 8.150 nan 0.000 0.495 299 D N 2.223 122.676 120.400 0.089 0.000 2.450 299 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 299 D C -2.157 174.215 176.300 0.121 0.000 1.162 299 D CA -0.931 53.125 54.000 0.093 0.000 0.879 299 D CB 0.950 41.802 40.800 0.088 0.000 1.163 299 D HN 0.252 nan 8.370 nan 0.000 0.472 300 P HA 0.145 nan 4.420 nan 0.000 0.276 300 P C -0.867 176.328 177.300 -0.175 0.000 1.244 300 P CA -0.517 62.556 63.100 -0.045 0.000 0.801 300 P CB 1.030 32.625 31.700 -0.175 0.000 1.006 301 Q N 0.556 120.291 119.800 -0.108 0.000 2.306 301 Q HA 0.440 4.780 4.340 -0.000 0.000 0.265 301 Q C -1.071 174.778 176.000 -0.251 0.000 1.022 301 Q CA -0.578 55.141 55.803 -0.139 0.000 0.853 301 Q CB 1.575 30.356 28.738 0.072 0.000 1.327 301 Q HN 0.414 nan 8.270 nan 0.000 0.449 302 Y N 0.117 120.467 120.300 0.083 0.000 2.331 302 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 302 Y C -0.165 175.736 175.900 0.002 0.000 0.992 302 Y CA -0.842 57.304 58.100 0.076 0.000 1.121 302 Y CB 1.717 40.130 38.460 -0.079 0.000 1.184 302 Y HN 0.582 nan 8.280 nan 0.000 0.469 303 A N 2.273 125.103 122.820 0.017 0.000 2.331 303 A HA 0.866 5.186 4.320 -0.000 0.000 0.320 303 A C -0.600 177.024 177.584 0.066 0.000 1.138 303 A CA -0.674 51.271 52.037 -0.153 0.000 0.790 303 A CB 0.494 19.172 19.000 -0.538 0.000 1.206 303 A HN 0.823 nan 8.150 nan 0.000 0.470 304 A N 2.523 125.481 122.820 0.230 0.000 2.316 304 A HA 0.656 4.976 4.320 -0.000 0.000 0.284 304 A C -0.271 177.388 177.584 0.126 0.000 1.115 304 A CA -0.353 51.881 52.037 0.328 0.000 0.812 304 A CB 0.148 19.379 19.000 0.385 0.000 1.064 304 A HN 0.654 nan 8.150 nan 0.000 0.489 305 I N 2.064 122.636 120.570 0.003 0.000 2.330 305 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 305 I C -0.179 175.980 176.117 0.069 0.000 1.025 305 I CA -0.196 60.982 61.300 -0.203 0.000 1.197 305 I CB 0.668 38.496 38.000 -0.286 0.000 1.358 305 I HN 0.757 nan 8.210 nan 0.000 0.467 306 E N 8.811 129.191 120.200 0.300 0.000 2.246 306 E HA 0.618 4.968 4.350 -0.000 0.000 0.266 306 E C -2.516 174.254 176.600 0.283 0.000 0.880 306 E CA -1.526 55.031 56.400 0.262 0.000 0.762 306 E CB 1.842 31.676 29.700 0.222 0.000 1.180 306 E HN 0.322 nan 8.360 nan 0.000 0.416 307 P HA 0.337 nan 4.420 nan 0.000 0.274 307 P C -2.558 174.821 177.300 0.130 0.000 1.246 307 P CA -1.381 61.803 63.100 0.140 0.000 0.795 307 P CB -0.140 31.621 31.700 0.101 0.000 1.006 308 P HA 0.139 nan 4.420 nan 0.000 0.270 308 P C -0.346 176.981 177.300 0.044 0.000 1.227 308 P CA 0.448 63.569 63.100 0.034 0.000 0.788 308 P CB 0.280 31.985 31.700 0.009 0.000 0.926 309 I N 2.714 123.299 120.570 0.025 0.000 2.389 309 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 309 I C -2.182 173.943 176.117 0.013 0.000 0.999 309 I CA -2.647 58.674 61.300 0.035 0.000 1.129 309 I CB 2.044 40.073 38.000 0.049 0.000 1.288 309 I HN 0.145 nan 8.210 nan 0.000 0.444 310 P HA 0.214 nan 4.420 nan 0.000 0.279 310 P C -0.469 176.825 177.300 -0.011 0.000 1.252 310 P CA -0.170 62.930 63.100 0.001 0.000 0.811 310 P CB 0.733 32.437 31.700 0.005 0.000 1.035 311 N N -1.879 116.810 118.700 -0.017 0.000 2.741 311 N HA -0.113 4.627 4.740 -0.000 0.000 0.251 311 N C -0.510 174.970 175.510 -0.050 0.000 1.112 311 N CA 0.523 53.554 53.050 -0.032 0.000 0.750 311 N CB -2.169 36.297 38.487 -0.034 0.000 1.119 311 N HN 0.199 nan 8.380 nan 0.000 0.561 312 V N 0.660 120.549 119.914 -0.041 0.000 2.446 312 V HA 0.010 4.130 4.120 -0.000 0.000 0.276 312 V C 1.474 177.519 176.094 -0.081 0.000 1.030 312 V CA 0.613 62.880 62.300 -0.055 0.000 1.033 312 V CB 1.572 33.387 31.823 -0.013 0.000 0.993 312 V HN 0.175 nan 8.190 nan 0.000 0.477 313 K N 3.696 124.019 120.400 -0.128 0.000 2.365 313 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 313 K C 0.553 177.043 176.600 -0.183 0.000 1.079 313 K CA 0.507 56.708 56.287 -0.144 0.000 0.979 313 K CB 0.511 32.921 32.500 -0.149 0.000 0.929 313 K HN 0.755 nan 8.250 nan 0.000 0.523 314 E N -0.664 119.408 120.200 -0.214 0.000 2.331 314 E HA 0.321 4.670 4.350 -0.000 0.000 0.275 314 E C -1.776 174.800 176.600 -0.040 0.000 0.895 314 E CA -0.862 55.421 56.400 -0.195 0.000 0.753 314 E CB 1.087 30.584 29.700 -0.338 0.000 1.216 314 E HN -0.022 nan 8.360 nan 0.000 0.434 315 F N 3.876 123.768 119.950 -0.096 0.000 2.557 315 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 315 F C -1.460 174.389 175.800 0.081 0.000 1.141 315 F CA -0.588 57.408 58.000 -0.006 0.000 0.922 315 F CB 1.399 40.327 39.000 -0.121 0.000 1.194 315 F HN 0.415 nan 8.300 nan 0.000 0.443 316 R N 7.171 127.393 120.500 -0.463 0.000 2.561 316 R HA 0.613 4.953 4.340 -0.000 0.000 0.297 316 R C -1.886 174.072 176.300 -0.569 0.000 0.969 316 R CA -0.820 55.065 56.100 -0.358 0.000 0.879 316 R CB 1.746 31.830 30.300 -0.359 0.000 1.178 316 R HN 0.902 nan 8.270 nan 0.000 0.445 317 I N 4.534 124.997 120.570 -0.177 0.000 2.328 317 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 317 I C -0.984 175.260 176.117 0.211 0.000 1.012 317 I CA -0.778 60.496 61.300 -0.043 0.000 1.195 317 I CB 0.893 38.963 38.000 0.116 0.000 1.350 317 I HN 0.597 nan 8.210 nan 0.000 0.464 318 N N 7.382 126.164 118.700 0.136 0.000 2.415 318 N HA 0.188 4.928 4.740 -0.000 0.000 0.246 318 N C -0.916 174.742 175.510 0.247 0.000 1.078 318 N CA -0.249 52.929 53.050 0.213 0.000 0.942 318 N CB 0.882 39.423 38.487 0.091 0.000 1.140 318 N HN 0.525 nan 8.380 nan 0.000 0.501 319 C N 3.351 122.837 119.300 0.309 0.000 2.482 319 C HA 0.229 4.689 4.460 -0.000 0.000 0.378 319 C C 2.263 177.375 174.990 0.202 0.000 1.284 319 C CA -0.650 58.538 59.018 0.284 0.000 1.826 319 C CB -0.969 26.954 27.740 0.305 0.000 2.473 319 C HN 0.667 nan 8.230 nan 0.000 0.562 320 L N 2.672 124.011 121.223 0.193 0.000 2.168 320 L HA 0.136 4.476 4.340 -0.000 0.000 0.203 320 L C 1.418 178.362 176.870 0.124 0.000 1.078 320 L CA 0.916 55.842 54.840 0.144 0.000 0.780 320 L CB -0.484 41.659 42.059 0.140 0.000 0.939 320 L HN 0.827 nan 8.230 nan 0.000 0.451 321 T N -3.417 111.227 114.554 0.150 0.000 2.900 321 T HA 0.493 4.843 4.350 -0.000 0.000 0.303 321 T C -2.925 171.868 174.700 0.154 0.000 1.142 321 T CA -2.075 60.103 62.100 0.130 0.000 1.007 321 T CB 2.292 71.233 68.868 0.123 0.000 1.156 321 T HN -0.272 nan 8.240 nan 0.000 0.490 322 P HA 0.206 nan 4.420 nan 0.000 0.271 322 P C -0.186 177.154 177.300 0.065 0.000 1.233 322 P CA 0.039 63.199 63.100 0.102 0.000 0.789 322 P CB 0.562 32.338 31.700 0.127 0.000 0.951 323 D N -0.528 119.899 120.400 0.044 0.000 2.363 323 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 323 D C 0.697 176.963 176.300 -0.056 0.000 1.093 323 D CA 0.148 54.152 54.000 0.006 0.000 0.837 323 D CB -0.616 40.194 40.800 0.018 0.000 0.948 323 D HN 0.204 nan 8.370 nan 0.000 0.507 324 N N -0.091 118.573 118.700 -0.059 0.000 2.414 324 N HA 0.021 4.761 4.740 -0.000 0.000 0.189 324 N C -0.444 174.705 175.510 -0.601 0.000 1.039 324 N CA 0.627 53.540 53.050 -0.228 0.000 0.889 324 N CB -0.315 38.161 38.487 -0.018 0.000 1.085 324 N HN 0.190 nan 8.380 nan 0.000 0.442 325 Y N -1.405 118.816 120.300 -0.131 0.000 2.504 325 Y HA 0.661 5.211 4.550 -0.000 0.000 0.344 325 Y C 0.082 175.704 175.900 -0.464 0.000 1.023 325 Y CA -0.840 56.951 58.100 -0.516 0.000 1.020 325 Y CB 2.275 40.231 38.460 -0.839 0.000 1.282 325 Y HN 0.083 nan 8.280 nan 0.000 0.454 326 T N -0.015 114.110 114.554 -0.715 0.000 2.661 326 T HA 0.794 5.144 4.350 -0.000 0.000 0.305 326 T C -0.814 173.331 174.700 -0.924 0.000 1.441 326 T CA 0.064 61.850 62.100 -0.523 0.000 0.999 326 T CB 1.613 70.375 68.868 -0.177 0.000 1.650 326 T HN 1.337 nan 8.240 nan 0.000 0.489 327 G N 0.216 108.680 108.800 -0.561 0.000 2.323 327 G HA2 0.532 4.491 3.960 -0.000 0.000 0.291 327 G HA3 0.532 4.491 3.960 -0.000 0.000 0.291 327 G C -2.124 172.591 174.900 -0.310 0.000 1.278 327 G CA -0.096 44.533 45.100 -0.785 0.000 0.860 327 G HN 1.358 nan 8.290 nan 0.000 0.504 328 F N -2.816 117.168 119.950 0.057 0.000 2.688 328 F HA 0.753 5.280 4.527 -0.000 0.000 0.308 328 F C 0.785 176.578 175.800 -0.013 0.000 1.117 328 F CA -0.513 57.459 58.000 -0.047 0.000 0.976 328 F CB 1.178 40.111 39.000 -0.110 0.000 1.291 328 F HN 0.988 nan 8.300 nan 0.000 0.439 329 A N -0.001 122.910 122.820 0.152 0.000 1.897 329 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 329 A C 0.445 178.098 177.584 0.115 0.000 1.181 329 A CA 1.208 53.300 52.037 0.092 0.000 0.620 329 A CB -0.166 18.840 19.000 0.009 0.000 0.821 329 A HN 0.663 nan 8.150 nan 0.000 0.443 330 E N -1.150 119.099 120.200 0.081 0.000 2.292 330 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 330 E C -1.707 174.820 176.600 -0.120 0.000 0.881 330 E CA -0.299 56.108 56.400 0.011 0.000 0.754 330 E CB 2.004 31.700 29.700 -0.007 0.000 1.201 330 E HN 0.354 nan 8.360 nan 0.000 0.425 331 I N 2.418 122.867 120.570 -0.201 0.000 2.545 331 I HA 0.388 4.557 4.170 -0.000 0.000 0.292 331 I C -1.137 174.882 176.117 -0.163 0.000 1.040 331 I CA -0.514 60.574 61.300 -0.353 0.000 1.068 331 I CB 1.170 38.680 38.000 -0.817 0.000 1.251 331 I HN 0.279 nan 8.210 nan 0.000 0.424 332 N N 6.450 125.074 118.700 -0.128 0.000 2.265 332 N HA 0.531 5.271 4.740 -0.000 0.000 0.300 332 N C -1.519 173.794 175.510 -0.328 0.000 1.148 332 N CA -0.533 52.389 53.050 -0.213 0.000 0.772 332 N CB 2.526 40.826 38.487 -0.312 0.000 1.434 332 N HN 0.287 nan 8.380 nan 0.000 0.481 333 L N 1.479 122.520 121.223 -0.303 0.000 2.334 333 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 333 L C -1.013 175.485 176.870 -0.619 0.000 1.020 333 L CA -0.466 54.158 54.840 -0.359 0.000 0.812 333 L CB 0.642 42.594 42.059 -0.179 0.000 1.264 333 L HN 0.451 nan 8.230 nan 0.000 0.439 334 Y N -0.096 120.158 120.300 -0.078 0.000 2.373 334 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 334 Y C -0.079 175.683 175.900 -0.229 0.000 0.979 334 Y CA -0.989 57.022 58.100 -0.148 0.000 1.080 334 Y CB 1.559 39.860 38.460 -0.265 0.000 1.190 334 Y HN 0.570 nan 8.280 nan 0.000 0.446 335 E N 2.633 122.842 120.200 0.015 0.000 2.248 335 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 335 E C -0.910 175.675 176.600 -0.025 0.000 1.008 335 E CA -1.237 55.149 56.400 -0.024 0.000 0.856 335 E CB 1.950 31.659 29.700 0.015 0.000 1.120 335 E HN 0.479 nan 8.360 nan 0.000 0.397 336 K N 1.458 121.837 120.400 -0.034 0.000 2.355 336 K HA -0.008 4.312 4.320 -0.000 0.000 0.270 336 K C -0.487 176.141 176.600 0.046 0.000 1.003 336 K CA -0.157 56.133 56.287 0.005 0.000 0.957 336 K CB 0.679 33.186 32.500 0.011 0.000 0.939 336 K HN 0.447 nan 8.250 nan 0.000 0.482 337 Q N 3.835 123.681 119.800 0.076 0.000 2.372 337 Q HA 0.231 4.571 4.340 -0.000 0.000 0.259 337 Q C -0.227 175.807 176.000 0.055 0.000 0.993 337 Q CA -0.371 55.473 55.803 0.068 0.000 0.854 337 Q CB 1.381 30.167 28.738 0.081 0.000 1.231 337 Q HN 0.651 nan 8.270 nan 0.000 0.462 338 L N 0.000 121.248 121.223 0.042 0.000 2.949 338 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 338 L CA 0.000 54.861 54.840 0.034 0.000 0.813 338 L CB 0.000 42.076 42.059 0.028 0.000 0.961 338 L HN 0.000 nan 8.230 nan 0.000 0.502