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 1oy3_1_B DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHRIEE KR 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.696 174.700 -0.006 0.000 1.109 191 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 191 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 192 A N 2.189 125.005 122.820 -0.006 0.000 2.520 192 A HA 0.485 4.782 4.320 -0.038 0.000 0.235 192 A C 0.601 178.181 177.584 -0.006 0.000 1.065 192 A CA -0.083 51.951 52.037 -0.006 0.000 0.764 192 A CB -0.115 18.881 19.000 -0.006 0.000 1.002 192 A HN 0.875 nan 8.150 nan 0.000 0.502 193 E N 1.653 121.850 120.200 -0.005 0.000 2.283 193 E HA 0.554 4.882 4.350 -0.038 0.000 0.271 193 E C -1.192 175.404 176.600 -0.006 0.000 1.031 193 E CA -0.777 55.620 56.400 -0.005 0.000 0.868 193 E CB 0.790 30.488 29.700 -0.003 0.000 1.094 193 E HN 0.502 nan 8.360 nan 0.000 0.401 194 L N 2.313 123.532 121.223 -0.008 0.000 2.290 194 L HA 0.375 4.693 4.340 -0.038 0.000 0.284 194 L C 0.101 176.966 176.870 -0.008 0.000 1.078 194 L CA -0.165 54.669 54.840 -0.011 0.000 0.815 194 L CB 0.435 42.485 42.059 -0.015 0.000 1.162 194 L HN 0.629 nan 8.230 nan 0.000 0.435 195 K N 4.156 124.552 120.400 -0.007 0.000 2.565 195 K HA 0.468 4.765 4.320 -0.038 0.000 0.251 195 K C -1.361 175.238 176.600 -0.002 0.000 0.956 195 K CA -0.519 55.766 56.287 -0.003 0.000 0.809 195 K CB 1.617 34.118 32.500 0.001 0.000 1.267 195 K HN 0.457 nan 8.250 nan 0.000 0.438 196 I N 4.971 125.541 120.570 -0.000 0.000 2.301 196 I HA 0.089 4.236 4.170 -0.038 0.000 0.292 196 I C 0.842 176.970 176.117 0.018 0.000 1.046 196 I CA -0.653 60.651 61.300 0.008 0.000 1.282 196 I CB 0.862 38.865 38.000 0.006 0.000 1.409 196 I HN 0.782 nan 8.210 nan 0.000 0.484 197 C N 4.840 124.154 119.300 0.023 0.000 2.492 197 C HA 0.156 4.594 4.460 -0.038 0.000 0.279 197 C C 1.217 176.226 174.990 0.032 0.000 1.335 197 C CA 0.240 59.273 59.018 0.025 0.000 1.734 197 C CB -0.584 27.171 27.740 0.025 0.000 2.027 197 C HN 0.779 nan 8.230 nan 0.000 0.496 198 R N -1.151 119.375 120.500 0.044 0.000 2.687 198 R HA 0.544 4.862 4.340 -0.038 0.000 0.265 198 R C -2.322 174.023 176.300 0.074 0.000 1.048 198 R CA -0.224 55.907 56.100 0.051 0.000 0.884 198 R CB 1.147 31.473 30.300 0.043 0.000 1.258 198 R HN 0.031 nan 8.270 nan 0.000 0.469 199 V N 2.555 122.516 119.914 0.079 0.000 2.962 199 V HA 0.235 4.333 4.120 -0.038 0.000 0.313 199 V C 0.693 176.836 176.094 0.081 0.000 1.099 199 V CA -0.525 61.838 62.300 0.105 0.000 0.971 199 V CB 2.098 34.003 31.823 0.136 0.000 1.028 199 V HN 1.007 nan 8.190 nan 0.000 0.430 200 N N 2.303 121.056 118.700 0.088 0.000 2.409 200 N HA 0.003 4.720 4.740 -0.038 0.000 0.179 200 N C 0.388 175.913 175.510 0.025 0.000 1.032 200 N CA 0.139 53.211 53.050 0.036 0.000 0.898 200 N CB 0.301 38.790 38.487 0.004 0.000 0.971 200 N HN 0.717 nan 8.380 nan 0.000 0.441 201 R N -1.600 118.936 120.500 0.059 0.000 2.629 201 R HA 0.311 4.628 4.340 -0.038 0.000 0.266 201 R C -1.665 174.683 176.300 0.080 0.000 1.051 201 R CA -0.828 55.295 56.100 0.039 0.000 0.895 201 R CB 0.615 30.934 30.300 0.030 0.000 1.246 201 R HN -0.142 nan 8.270 nan 0.000 0.459 202 N N 0.030 118.701 118.700 -0.049 0.000 2.235 202 N HA 0.098 4.815 4.740 -0.038 0.000 0.231 202 N C -1.189 173.880 175.510 -0.735 0.000 1.177 202 N CA -0.036 52.922 53.050 -0.154 0.000 0.874 202 N CB 1.383 39.816 38.487 -0.090 0.000 1.097 202 N HN 0.687 nan 8.380 nan 0.000 0.518 203 S N -1.628 113.631 115.700 -0.734 0.000 2.579 203 S HA 0.924 5.371 4.470 -0.038 0.000 0.272 203 S C -0.337 173.962 174.600 -0.501 0.000 1.141 203 S CA -0.662 56.977 58.200 -0.936 0.000 0.843 203 S CB 2.393 65.323 63.200 -0.451 0.000 1.122 203 S HN 0.086 nan 8.310 nan 0.000 0.468 204 G N 0.176 108.777 108.800 -0.332 0.000 2.506 204 G HA2 0.537 4.475 3.960 -0.038 0.000 0.292 204 G HA3 0.537 4.475 3.960 -0.038 0.000 0.292 204 G C -0.939 174.043 174.900 0.136 0.000 1.425 204 G CA -0.218 44.920 45.100 0.064 0.000 0.788 204 G HN 1.192 nan 8.290 nan 0.000 0.490 205 S N -1.231 114.573 115.700 0.173 0.000 2.560 205 S HA 0.142 4.589 4.470 -0.038 0.000 0.284 205 S C 1.986 176.788 174.600 0.336 0.000 1.327 205 S CA 0.167 58.478 58.200 0.185 0.000 1.055 205 S CB -0.066 63.208 63.200 0.124 0.000 0.868 205 S HN 1.645 nan 8.310 nan 0.000 0.506 206 C N 5.328 124.776 119.300 0.245 0.000 2.437 206 C HA 0.096 4.533 4.460 -0.038 0.000 0.283 206 C C 2.056 177.094 174.990 0.081 0.000 1.424 206 C CA -0.279 58.834 59.018 0.158 0.000 1.782 206 C CB -1.567 26.201 27.740 0.047 0.000 1.833 206 C HN 0.763 nan 8.230 nan 0.000 0.532 207 L N 1.743 123.031 121.223 0.109 0.000 2.552 207 L HA 0.259 4.576 4.340 -0.038 0.000 0.227 207 L C 1.748 178.679 176.870 0.101 0.000 1.146 207 L CA 1.685 56.571 54.840 0.076 0.000 0.858 207 L CB -2.342 39.755 42.059 0.063 0.000 0.969 207 L HN 0.790 nan 8.230 nan 0.000 0.451 208 G N -0.630 108.278 108.800 0.179 0.000 2.796 208 G HA2 0.082 4.019 3.960 -0.038 0.000 0.226 208 G HA3 0.082 4.019 3.960 -0.038 0.000 0.226 208 G C 0.729 175.701 174.900 0.121 0.000 1.381 208 G CA -0.264 44.942 45.100 0.177 0.000 0.867 208 G HN 0.853 nan 8.290 nan 0.000 0.552 209 G N -1.597 107.260 108.800 0.095 0.000 2.175 209 G HA2 -0.177 3.760 3.960 -0.038 0.000 0.244 209 G HA3 -0.177 3.760 3.960 -0.038 0.000 0.244 209 G C 0.089 175.028 174.900 0.064 0.000 0.982 209 G CA 1.021 46.166 45.100 0.075 0.000 0.641 209 G HN 1.283 nan 8.290 nan 0.000 0.527 210 D N 1.251 121.691 120.400 0.067 0.000 2.348 210 D HA 0.329 4.946 4.640 -0.038 0.000 0.253 210 D C 0.512 176.803 176.300 -0.015 0.000 1.161 210 D CA 0.034 54.064 54.000 0.050 0.000 0.876 210 D CB 1.307 42.166 40.800 0.099 0.000 1.160 210 D HN 0.557 nan 8.370 nan 0.000 0.459 211 E N 2.856 123.053 120.200 -0.005 0.000 2.324 211 E HA 0.145 4.472 4.350 -0.038 0.000 0.271 211 E C -0.606 175.946 176.600 -0.079 0.000 1.028 211 E CA -0.374 56.002 56.400 -0.041 0.000 0.890 211 E CB 0.507 30.246 29.700 0.066 0.000 1.004 211 E HN 0.283 nan 8.360 nan 0.000 0.431 212 I N 4.939 125.306 120.570 -0.338 0.000 2.465 212 I HA 0.270 4.417 4.170 -0.038 0.000 0.291 212 I C -0.680 175.320 176.117 -0.194 0.000 1.014 212 I CA -0.700 60.403 61.300 -0.328 0.000 1.093 212 I CB 0.989 38.510 38.000 -0.798 0.000 1.267 212 I HN 0.524 nan 8.210 nan 0.000 0.431 213 F N 6.010 125.862 119.950 -0.162 0.000 2.404 213 F HA 0.475 4.981 4.527 -0.035 0.000 0.354 213 F C 0.080 175.870 175.800 -0.016 0.000 1.122 213 F CA -0.563 57.391 58.000 -0.077 0.000 1.080 213 F CB 1.341 40.308 39.000 -0.056 0.000 1.131 213 F HN 0.244 nan 8.300 nan 0.000 0.471 214 L N 5.783 127.063 121.223 0.095 0.000 2.349 214 L HA 0.590 4.907 4.340 -0.038 0.000 0.278 214 L C -1.488 175.424 176.870 0.070 0.000 0.996 214 L CA -0.512 54.400 54.840 0.119 0.000 0.825 214 L CB 1.000 43.176 42.059 0.196 0.000 1.243 214 L HN 0.458 nan 8.230 nan 0.000 0.412 215 L N 5.536 126.804 121.223 0.076 0.000 2.289 215 L HA 0.612 4.930 4.340 -0.038 0.000 0.285 215 L C -0.231 176.662 176.870 0.038 0.000 1.049 215 L CA -0.620 54.256 54.840 0.060 0.000 0.804 215 L CB 1.289 43.388 42.059 0.067 0.000 1.195 215 L HN 0.796 nan 8.230 nan 0.000 0.428 216 C N -0.693 118.622 119.300 0.026 0.000 3.340 216 C HA 0.618 5.055 4.460 -0.038 0.000 0.333 216 C C -0.346 174.651 174.990 0.011 0.000 1.464 216 C CA -1.082 57.943 59.018 0.012 0.000 1.337 216 C CB 1.457 29.193 27.740 -0.006 0.000 1.740 216 C HN 0.697 nan 8.230 nan 0.000 0.450 217 D N 0.502 120.904 120.400 0.004 0.000 2.383 217 D HA 0.302 4.919 4.640 -0.038 0.000 0.248 217 D C -0.199 176.101 176.300 -0.001 0.000 1.170 217 D CA -0.074 53.928 54.000 0.003 0.000 0.977 217 D CB 0.533 41.334 40.800 0.001 0.000 1.120 217 D HN 0.682 nan 8.370 nan 0.000 0.481 218 K N 0.623 121.022 120.400 -0.002 0.000 2.504 218 K HA 0.118 4.415 4.320 -0.038 0.000 0.278 218 K C -0.510 176.087 176.600 -0.006 0.000 1.025 218 K CA -0.017 56.267 56.287 -0.005 0.000 1.093 218 K CB -0.116 32.380 32.500 -0.006 0.000 0.873 218 K HN 0.299 nan 8.250 nan 0.000 0.483 219 V N 0.749 120.660 119.914 -0.006 0.000 3.164 219 V HA 0.481 4.578 4.120 -0.038 0.000 0.313 219 V C -1.328 174.767 176.094 0.002 0.000 1.188 219 V CA -1.049 61.249 62.300 -0.003 0.000 1.058 219 V CB 2.104 33.925 31.823 -0.003 0.000 1.110 219 V HN 0.631 nan 8.190 nan 0.000 0.453 220 Q N 1.176 120.981 119.800 0.009 0.000 2.341 220 Q HA 0.339 4.656 4.340 -0.038 0.000 0.268 220 Q C 0.663 176.682 176.000 0.031 0.000 1.013 220 Q CA -0.450 55.360 55.803 0.012 0.000 0.798 220 Q CB 1.967 30.708 28.738 0.004 0.000 1.253 220 Q HN 1.005 nan 8.270 nan 0.000 0.457 221 K N 1.230 121.654 120.400 0.040 0.000 2.160 221 K HA -0.223 4.075 4.320 -0.038 0.000 0.206 221 K C 0.497 177.141 176.600 0.073 0.000 1.047 221 K CA 1.930 58.263 56.287 0.077 0.000 0.930 221 K CB 0.208 32.749 32.500 0.069 0.000 0.720 221 K HN 0.287 nan 8.250 nan 0.000 0.450 222 E N 1.000 121.219 120.200 0.032 0.000 2.478 222 E HA -0.001 4.326 4.350 -0.038 0.000 0.194 222 E C -0.142 176.456 176.600 -0.003 0.000 1.045 222 E CA 0.594 56.998 56.400 0.007 0.000 0.868 222 E CB 0.077 29.774 29.700 -0.005 0.000 0.885 222 E HN 0.411 nan 8.360 nan 0.000 0.505 223 D N 0.038 120.444 120.400 0.010 0.000 2.886 223 D HA 0.361 4.978 4.640 -0.038 0.000 0.355 223 D C -1.340 174.968 176.300 0.012 0.000 1.274 223 D CA -0.529 53.470 54.000 -0.002 0.000 0.836 223 D CB -0.134 40.660 40.800 -0.009 0.000 1.109 223 D HN 0.051 nan 8.370 nan 0.000 0.488 224 I N 0.814 121.409 120.570 0.043 0.000 2.842 224 I HA 0.409 4.556 4.170 -0.038 0.000 0.297 224 I C -1.769 174.442 176.117 0.157 0.000 1.380 224 I CA -0.416 60.929 61.300 0.076 0.000 1.018 224 I CB 1.753 39.810 38.000 0.096 0.000 1.311 224 I HN 0.188 nan 8.210 nan 0.000 0.439 225 E N 5.069 125.340 120.200 0.119 0.000 2.445 225 E HA 0.660 4.988 4.350 -0.038 0.000 0.279 225 E C -1.863 174.775 176.600 0.063 0.000 1.018 225 E CA -0.968 55.538 56.400 0.176 0.000 0.816 225 E CB 2.140 31.862 29.700 0.036 0.000 1.356 225 E HN 0.219 nan 8.360 nan 0.000 0.462 226 V N 2.139 122.073 119.914 0.033 0.000 2.313 226 V HA 0.200 4.297 4.120 -0.038 0.000 0.278 226 V C -1.346 174.718 176.094 -0.050 0.000 1.017 226 V CA -0.668 61.494 62.300 -0.229 0.000 0.823 226 V CB 0.283 31.650 31.823 -0.760 0.000 1.010 226 V HN 0.602 nan 8.190 nan 0.000 0.443 227 Y N 6.294 126.460 120.300 -0.223 0.000 2.404 227 Y HA 0.611 5.139 4.550 -0.037 0.000 0.344 227 Y C -0.702 175.084 175.900 -0.190 0.000 0.970 227 Y CA -1.635 56.385 58.100 -0.133 0.000 1.180 227 Y CB 0.688 39.085 38.460 -0.106 0.000 1.138 227 Y HN 0.504 nan 8.280 nan 0.000 0.510 228 F N 3.903 123.663 119.950 -0.316 0.000 2.408 228 F HA 0.544 5.045 4.527 -0.044 0.000 0.344 228 F C 0.422 175.889 175.800 -0.556 0.000 1.112 228 F CA -0.301 57.536 58.000 -0.272 0.000 1.096 228 F CB 1.649 40.633 39.000 -0.027 0.000 1.129 228 F HN 0.479 nan 8.300 nan 0.000 0.486 229 T N -0.029 114.474 114.554 -0.085 0.000 2.900 229 T HA 0.909 5.236 4.350 -0.038 0.000 0.303 229 T C -0.528 174.377 174.700 0.342 0.000 1.142 229 T CA -0.841 61.227 62.100 -0.053 0.000 1.007 229 T CB 1.819 70.517 68.868 -0.283 0.000 1.156 229 T HN 0.898 nan 8.240 nan 0.000 0.490 230 G N 0.598 109.668 108.800 0.451 0.000 2.687 230 G HA2 0.706 4.643 3.960 -0.038 0.000 0.291 230 G HA3 0.706 4.643 3.960 -0.038 0.000 0.291 230 G C -3.283 171.799 174.900 0.303 0.000 1.420 230 G CA -1.532 43.821 45.100 0.421 0.000 0.796 230 G HN 0.680 nan 8.290 nan 0.000 0.485 231 P HA 0.261 nan 4.420 nan 0.000 0.258 231 P C 0.836 178.246 177.300 0.184 0.000 1.187 231 P CA 1.641 64.839 63.100 0.163 0.000 0.767 231 P CB 0.618 32.395 31.700 0.127 0.000 0.770 232 G N 1.618 110.511 108.800 0.154 0.000 2.323 232 G HA2 -0.207 3.730 3.960 -0.038 0.000 0.292 232 G HA3 -0.207 3.730 3.960 -0.038 0.000 0.292 232 G C -0.648 174.392 174.900 0.233 0.000 1.040 232 G CA -0.106 45.081 45.100 0.146 0.000 0.942 232 G HN 0.579 nan 8.290 nan 0.000 0.506 233 W N -0.406 120.902 121.300 0.013 0.000 3.573 233 W HA 0.622 5.258 4.660 -0.039 0.000 0.306 233 W C -0.921 175.600 176.519 0.002 0.000 1.227 233 W CA -0.870 56.469 57.345 -0.011 0.000 1.212 233 W CB 1.144 30.585 29.460 -0.030 0.000 1.331 233 W HN 0.162 nan 8.180 nan 0.000 0.524 234 E N 3.327 123.036 120.200 -0.819 0.000 2.383 234 E HA 0.836 5.164 4.350 -0.038 0.000 0.275 234 E C -1.152 174.823 176.600 -1.042 0.000 0.918 234 E CA -1.111 54.786 56.400 -0.838 0.000 0.764 234 E CB 2.379 31.908 29.700 -0.286 0.000 1.252 234 E HN 0.572 nan 8.360 nan 0.000 0.449 235 A N 1.577 123.946 122.820 -0.752 0.000 2.569 235 A HA 0.588 4.885 4.320 -0.038 0.000 0.292 235 A C -1.710 175.845 177.584 -0.048 0.000 1.032 235 A CA -1.053 50.740 52.037 -0.406 0.000 0.669 235 A CB 1.322 20.013 19.000 -0.515 0.000 1.290 235 A HN 0.489 nan 8.150 nan 0.000 0.422 236 R N 0.907 121.445 120.500 0.064 0.000 2.778 236 R HA 0.744 5.061 4.340 -0.038 0.000 0.277 236 R C 0.404 176.830 176.300 0.211 0.000 0.977 236 R CA -0.154 56.066 56.100 0.200 0.000 0.950 236 R CB 0.764 31.137 30.300 0.122 0.000 1.165 236 R HN 1.291 nan 8.270 nan 0.000 0.474 237 G N 0.013 108.991 108.800 0.297 0.000 2.636 237 G HA2 0.168 4.105 3.960 -0.038 0.000 0.246 237 G HA3 0.168 4.105 3.960 -0.038 0.000 0.246 237 G C -0.582 174.512 174.900 0.324 0.000 1.216 237 G CA -0.397 44.905 45.100 0.337 0.000 0.854 237 G HN 0.488 nan 8.290 nan 0.000 0.572 238 S N 0.165 116.113 115.700 0.413 0.000 2.433 238 S HA 0.795 5.242 4.470 -0.038 0.000 0.310 238 S C -0.678 174.184 174.600 0.438 0.000 1.097 238 S CA -0.803 57.563 58.200 0.276 0.000 1.103 238 S CB -0.036 63.269 63.200 0.176 0.000 0.992 238 S HN 1.142 nan 8.310 nan 0.000 0.469 239 F N 1.018 121.027 119.950 0.098 0.000 2.770 239 F HA 0.726 5.231 4.527 -0.036 0.000 0.313 239 F C -0.745 175.079 175.800 0.041 0.000 1.154 239 F CA -0.871 57.179 58.000 0.084 0.000 0.923 239 F CB 0.542 39.612 39.000 0.116 0.000 1.301 239 F HN 0.511 nan 8.300 nan 0.000 0.449 240 S N 0.200 115.988 115.700 0.146 0.000 2.726 240 S HA 0.419 4.866 4.470 -0.038 0.000 0.308 240 S C 0.244 174.939 174.600 0.159 0.000 1.115 240 S CA -0.609 57.599 58.200 0.014 0.000 0.965 240 S CB 1.942 65.162 63.200 0.033 0.000 1.145 240 S HN 0.855 nan 8.310 nan 0.000 0.532 241 Q N 0.209 120.055 119.800 0.076 0.000 2.124 241 Q HA -0.102 4.215 4.340 -0.038 0.000 0.202 241 Q C 2.374 178.448 176.000 0.124 0.000 0.977 241 Q CA 1.535 57.409 55.803 0.117 0.000 0.850 241 Q CB -0.670 28.099 28.738 0.052 0.000 0.901 241 Q HN 0.904 nan 8.270 nan 0.000 0.429 242 A N 1.419 124.294 122.820 0.093 0.000 2.076 242 A HA -0.203 4.094 4.320 -0.038 0.000 0.220 242 A C 1.335 178.979 177.584 0.100 0.000 1.160 242 A CA 1.570 53.656 52.037 0.082 0.000 0.653 242 A CB -0.255 18.783 19.000 0.064 0.000 0.801 242 A HN 0.261 nan 8.150 nan 0.000 0.455 243 D N -0.599 119.889 120.400 0.146 0.000 2.349 243 D HA 0.087 4.705 4.640 -0.038 0.000 0.224 243 D C -0.043 176.296 176.300 0.066 0.000 1.029 243 D CA 0.375 54.446 54.000 0.119 0.000 0.879 243 D CB 0.178 41.100 40.800 0.204 0.000 0.906 243 D HN 0.187 nan 8.370 nan 0.000 0.528 244 V N 1.556 121.532 119.914 0.105 0.000 2.348 244 V HA 0.055 4.152 4.120 -0.038 0.000 0.270 244 V C -0.132 176.010 176.094 0.081 0.000 1.037 244 V CA -0.680 61.654 62.300 0.056 0.000 0.872 244 V CB 0.895 32.766 31.823 0.080 0.000 1.002 244 V HN 0.071 nan 8.190 nan 0.000 0.464 245 H N 5.701 124.753 119.070 -0.030 0.000 2.723 245 H HA 0.416 4.951 4.556 -0.036 0.000 0.294 245 H C 0.854 176.181 175.328 -0.002 0.000 1.079 245 H CA -0.395 55.646 56.048 -0.012 0.000 1.411 245 H CB 0.151 29.904 29.762 -0.015 0.000 1.439 245 H HN 0.518 nan 8.280 nan 0.000 0.474 246 R N 3.044 123.321 120.500 -0.373 0.000 3.484 246 R HA -0.337 3.980 4.340 -0.038 0.000 0.260 246 R C 0.698 176.926 176.300 -0.121 0.000 1.053 246 R CA 1.194 57.121 56.100 -0.287 0.000 0.703 246 R CB -1.754 28.297 30.300 -0.415 0.000 1.089 246 R HN 1.032 nan 8.270 nan 0.000 0.459 247 Q N -3.074 116.690 119.800 -0.061 0.000 2.422 247 Q HA -0.296 4.022 4.340 -0.038 0.000 0.245 247 Q C 0.023 176.015 176.000 -0.012 0.000 0.922 247 Q CA 1.699 57.488 55.803 -0.023 0.000 1.192 247 Q CB -1.945 26.780 28.738 -0.021 0.000 1.641 247 Q HN 0.352 nan 8.270 nan 0.000 0.552 248 V N -0.973 118.940 119.914 -0.001 0.000 3.252 248 V HA 0.731 4.829 4.120 -0.038 0.000 0.320 248 V C -0.040 176.082 176.094 0.047 0.000 1.459 248 V CA 0.594 62.906 62.300 0.019 0.000 1.095 248 V CB 0.887 32.723 31.823 0.021 0.000 0.997 248 V HN 0.673 nan 8.190 nan 0.000 0.469 249 A N 0.505 123.355 122.820 0.050 0.000 2.594 249 A HA 0.818 5.115 4.320 -0.038 0.000 0.296 249 A C -1.489 176.077 177.584 -0.030 0.000 1.061 249 A CA -0.406 51.655 52.037 0.040 0.000 0.689 249 A CB 1.534 20.599 19.000 0.108 0.000 1.280 249 A HN 0.206 nan 8.150 nan 0.000 0.406 250 I N 1.171 121.677 120.570 -0.107 0.000 2.619 250 I HA 0.501 4.649 4.170 -0.038 0.000 0.292 250 I C -0.991 174.980 176.117 -0.243 0.000 1.100 250 I CA -1.088 60.075 61.300 -0.228 0.000 1.043 250 I CB 2.356 40.111 38.000 -0.408 0.000 1.239 250 I HN 0.338 nan 8.210 nan 0.000 0.420 251 V N 6.400 126.125 119.914 -0.315 0.000 2.384 251 V HA 0.542 4.640 4.120 -0.038 0.000 0.287 251 V C -0.637 175.397 176.094 -0.099 0.000 1.020 251 V CA -0.494 61.540 62.300 -0.444 0.000 0.850 251 V CB 1.100 32.498 31.823 -0.709 0.000 0.987 251 V HN 0.597 nan 8.190 nan 0.000 0.436 252 F N 3.504 123.359 119.950 -0.158 0.000 2.643 252 F HA 0.821 5.328 4.527 -0.033 0.000 0.314 252 F C -0.675 175.170 175.800 0.075 0.000 1.096 252 F CA -1.301 56.713 58.000 0.024 0.000 0.953 252 F CB 1.566 40.598 39.000 0.053 0.000 1.345 252 F HN 0.163 nan 8.300 nan 0.000 0.468 253 R N 1.591 122.250 120.500 0.265 0.000 2.407 253 R HA 0.380 4.698 4.340 -0.038 0.000 0.303 253 R C -0.509 175.949 176.300 0.263 0.000 0.981 253 R CA -0.452 55.721 56.100 0.121 0.000 0.905 253 R CB 1.714 32.090 30.300 0.126 0.000 1.099 253 R HN 0.969 nan 8.270 nan 0.000 0.459 254 T N 0.759 115.361 114.554 0.080 0.000 2.926 254 T HA 0.256 4.583 4.350 -0.038 0.000 0.307 254 T C -1.915 172.782 174.700 -0.006 0.000 1.059 254 T CA -1.215 60.871 62.100 -0.023 0.000 1.122 254 T CB 0.846 69.592 68.868 -0.203 0.000 0.972 254 T HN 0.332 nan 8.240 nan 0.000 0.545 255 P HA 0.356 nan 4.420 nan 0.000 0.279 255 P C -2.695 174.678 177.300 0.121 0.000 1.252 255 P CA -2.141 60.973 63.100 0.023 0.000 0.811 255 P CB 0.163 31.855 31.700 -0.014 0.000 1.035 256 P HA 0.079 nan 4.420 nan 0.000 0.272 256 P C -0.429 176.874 177.300 0.005 0.000 1.223 256 P CA 0.066 63.205 63.100 0.064 0.000 0.784 256 P CB 0.473 32.199 31.700 0.043 0.000 0.923 257 Y N 1.650 121.661 120.300 -0.481 0.000 2.281 257 Y HA 0.281 4.812 4.550 -0.032 0.000 0.337 257 Y C 1.867 177.441 175.900 -0.542 0.000 1.304 257 Y CA -0.186 57.350 58.100 -0.939 0.000 1.465 257 Y CB 0.984 38.607 38.460 -1.395 0.000 1.350 257 Y HN 0.519 nan 8.280 nan 0.000 0.575 258 A N 1.603 123.243 122.820 -1.968 0.000 1.892 258 A HA -0.201 4.096 4.320 -0.038 0.000 0.218 258 A C 0.589 177.778 177.584 -0.658 0.000 1.188 258 A CA 1.995 53.359 52.037 -1.121 0.000 0.631 258 A CB -0.640 17.566 19.000 -1.323 0.000 0.822 258 A HN 0.735 nan 8.150 nan 0.000 0.447 259 D N -1.083 118.910 120.400 -0.679 0.000 2.412 259 D HA 0.302 4.919 4.640 -0.038 0.000 0.224 259 D C -1.657 174.603 176.300 -0.066 0.000 1.093 259 D CA -2.332 51.545 54.000 -0.205 0.000 0.850 259 D CB 1.341 42.104 40.800 -0.062 0.000 1.046 259 D HN 0.094 nan 8.370 nan 0.000 0.507 260 P HA -0.051 nan 4.420 nan 0.000 0.225 260 P C 0.686 177.984 177.300 -0.005 0.000 1.156 260 P CA 0.304 63.387 63.100 -0.027 0.000 0.787 260 P CB 0.470 32.153 31.700 -0.029 0.000 0.802 261 S N -0.253 115.443 115.700 -0.008 0.000 2.526 261 S HA 0.207 4.654 4.470 -0.038 0.000 0.247 261 S C 0.370 174.973 174.600 0.005 0.000 1.076 261 S CA -0.719 57.481 58.200 -0.001 0.000 1.105 261 S CB -1.312 61.885 63.200 -0.005 0.000 0.793 261 S HN -0.109 nan 8.310 nan 0.000 0.458 262 L N 2.271 123.503 121.223 0.016 0.000 2.540 262 L HA 0.145 4.463 4.340 -0.038 0.000 0.276 262 L C 1.024 177.896 176.870 0.003 0.000 1.212 262 L CA 1.237 56.087 54.840 0.016 0.000 0.893 262 L CB 0.491 42.559 42.059 0.013 0.000 1.138 262 L HN 0.407 nan 8.230 nan 0.000 0.491 263 Q N 3.610 123.409 119.800 -0.002 0.000 2.247 263 Q HA 0.467 4.784 4.340 -0.038 0.000 0.211 263 Q C -0.437 175.557 176.000 -0.011 0.000 0.861 263 Q CA 0.280 56.080 55.803 -0.005 0.000 0.949 263 Q CB 0.764 29.500 28.738 -0.004 0.000 1.115 263 Q HN 0.777 nan 8.270 nan 0.000 0.507 264 A N 1.131 123.940 122.820 -0.018 0.000 2.574 264 A HA 0.571 4.868 4.320 -0.038 0.000 0.297 264 A C -2.845 174.713 177.584 -0.042 0.000 1.062 264 A CA -1.442 50.579 52.037 -0.026 0.000 0.686 264 A CB 0.997 19.985 19.000 -0.021 0.000 1.285 264 A HN -0.164 nan 8.150 nan 0.000 0.403 265 P HA 0.257 nan 4.420 nan 0.000 0.262 265 P C -0.769 176.481 177.300 -0.084 0.000 1.182 265 P CA 0.253 63.312 63.100 -0.069 0.000 0.761 265 P CB 0.582 32.241 31.700 -0.069 0.000 0.795 266 V N 4.964 124.803 119.914 -0.124 0.000 2.444 266 V HA 0.347 4.444 4.120 -0.038 0.000 0.294 266 V C 0.441 176.471 176.094 -0.105 0.000 1.022 266 V CA -0.693 61.515 62.300 -0.153 0.000 0.850 266 V CB 1.511 33.128 31.823 -0.344 0.000 0.992 266 V HN 0.447 nan 8.190 nan 0.000 0.426 267 R N 4.143 124.616 120.500 -0.044 0.000 2.308 267 R HA 0.690 5.007 4.340 -0.038 0.000 0.305 267 R C -0.582 175.771 176.300 0.090 0.000 1.053 267 R CA -0.179 55.927 56.100 0.009 0.000 0.957 267 R CB 1.374 31.678 30.300 0.006 0.000 1.022 267 R HN 0.674 nan 8.270 nan 0.000 0.461 268 V N -0.109 119.919 119.914 0.190 0.000 3.156 268 V HA 0.642 4.739 4.120 -0.038 0.000 0.311 268 V C -0.570 175.692 176.094 0.280 0.000 1.208 268 V CA -0.968 61.519 62.300 0.311 0.000 1.063 268 V CB 2.034 34.198 31.823 0.568 0.000 1.098 268 V HN 0.697 nan 8.190 nan 0.000 0.452 269 S N 1.244 117.100 115.700 0.260 0.000 2.549 269 S HA 0.767 5.214 4.470 -0.038 0.000 0.297 269 S C -0.592 174.024 174.600 0.026 0.000 1.115 269 S CA -0.542 57.734 58.200 0.128 0.000 1.059 269 S CB 1.201 64.440 63.200 0.065 0.000 1.046 269 S HN 0.835 nan 8.310 nan 0.000 0.506 270 M N 3.649 123.193 119.600 -0.093 0.000 2.326 270 M HA 0.407 4.864 4.480 -0.038 0.000 0.306 270 M C -1.597 174.559 176.300 -0.241 0.000 1.054 270 M CA -0.353 54.707 55.300 -0.400 0.000 0.922 270 M CB 1.394 33.767 32.600 -0.378 0.000 1.632 270 M HN 0.811 nan 8.290 nan 0.000 0.436 271 Q N 3.219 122.861 119.800 -0.263 0.000 2.482 271 Q HA 0.468 4.785 4.340 -0.038 0.000 0.286 271 Q C -2.014 173.928 176.000 -0.097 0.000 1.007 271 Q CA -1.153 54.582 55.803 -0.113 0.000 0.801 271 Q CB 1.979 30.706 28.738 -0.017 0.000 1.455 271 Q HN 0.508 nan 8.270 nan 0.000 0.398 272 L N 1.699 122.882 121.223 -0.066 0.000 2.349 272 L HA 0.493 4.810 4.340 -0.038 0.000 0.275 272 L C 0.042 176.895 176.870 -0.028 0.000 1.115 272 L CA 0.471 55.275 54.840 -0.060 0.000 0.820 272 L CB 0.835 42.863 42.059 -0.052 0.000 1.135 272 L HN 0.725 nan 8.230 nan 0.000 0.445 273 R N 3.113 123.592 120.500 -0.035 0.000 2.628 273 R HA 0.499 4.816 4.340 -0.038 0.000 0.288 273 R C -0.865 175.396 176.300 -0.064 0.000 0.980 273 R CA -0.762 55.295 56.100 -0.070 0.000 0.891 273 R CB 1.245 31.450 30.300 -0.158 0.000 1.188 273 R HN 0.544 nan 8.270 nan 0.000 0.450 274 R N 4.855 125.314 120.500 -0.068 0.000 2.239 274 R HA 0.240 4.557 4.340 -0.038 0.000 0.332 274 R C -2.023 174.234 176.300 -0.071 0.000 0.988 274 R CA -1.986 54.083 56.100 -0.052 0.000 0.859 274 R CB 1.783 32.060 30.300 -0.038 0.000 1.148 274 R HN 0.492 nan 8.270 nan 0.000 0.482 275 P HA -0.213 nan 4.420 nan 0.000 0.217 275 P C 1.368 178.630 177.300 -0.063 0.000 1.148 275 P CA 1.093 64.144 63.100 -0.081 0.000 0.828 275 P CB 0.331 31.988 31.700 -0.072 0.000 0.783 276 S N 0.369 116.040 115.700 -0.048 0.000 2.404 276 S HA -0.228 4.219 4.470 -0.038 0.000 0.230 276 S C 1.251 175.827 174.600 -0.039 0.000 1.046 276 S CA 2.317 60.494 58.200 -0.038 0.000 1.135 276 S CB -0.976 62.206 63.200 -0.030 0.000 1.056 276 S HN 0.240 nan 8.310 nan 0.000 0.426 277 D N -1.418 118.958 120.400 -0.040 0.000 2.479 277 D HA 0.240 4.857 4.640 -0.038 0.000 0.218 277 D C 0.466 176.738 176.300 -0.046 0.000 1.177 277 D CA -0.238 53.739 54.000 -0.037 0.000 0.830 277 D CB -0.448 40.334 40.800 -0.028 0.000 1.014 277 D HN 0.534 nan 8.370 nan 0.000 0.503 278 R N -0.871 119.591 120.500 -0.063 0.000 3.953 278 R HA -0.220 4.097 4.340 -0.038 0.000 0.340 278 R C -0.159 176.096 176.300 -0.075 0.000 1.195 278 R CA 0.969 57.018 56.100 -0.085 0.000 0.929 278 R CB -2.136 28.116 30.300 -0.079 0.000 1.402 278 R HN 0.263 nan 8.270 nan 0.000 0.540 279 E N 0.999 121.166 120.200 -0.055 0.000 2.415 279 E HA 0.325 4.653 4.350 -0.038 0.000 0.262 279 E C -0.409 176.167 176.600 -0.041 0.000 1.038 279 E CA 0.358 56.735 56.400 -0.039 0.000 0.921 279 E CB 0.551 30.234 29.700 -0.028 0.000 0.950 279 E HN 0.244 nan 8.360 nan 0.000 0.438 280 L N 2.550 123.761 121.223 -0.020 0.000 2.401 280 L HA 0.409 4.726 4.340 -0.038 0.000 0.266 280 L C 0.020 176.892 176.870 0.002 0.000 0.991 280 L CA -1.003 53.834 54.840 -0.004 0.000 0.818 280 L CB 2.024 44.099 42.059 0.027 0.000 1.321 280 L HN 0.662 nan 8.230 nan 0.000 0.413 281 S N 0.274 115.974 115.700 0.000 0.000 2.641 281 S HA 0.313 4.761 4.470 -0.038 0.000 0.261 281 S C -0.127 174.476 174.600 0.006 0.000 1.257 281 S CA -0.585 57.614 58.200 -0.002 0.000 0.983 281 S CB 1.300 64.494 63.200 -0.011 0.000 0.990 281 S HN 0.567 nan 8.310 nan 0.000 0.572 282 E N 2.104 122.308 120.200 0.005 0.000 2.373 282 E HA 0.344 4.671 4.350 -0.038 0.000 0.267 282 E C -2.143 174.462 176.600 0.008 0.000 1.032 282 E CA -1.835 54.571 56.400 0.010 0.000 0.889 282 E CB 0.358 30.064 29.700 0.010 0.000 0.984 282 E HN 0.486 nan 8.360 nan 0.000 0.425 283 P HA 0.033 nan 4.420 nan 0.000 0.272 283 P C -0.793 176.514 177.300 0.012 0.000 1.223 283 P CA -0.099 63.006 63.100 0.008 0.000 0.784 283 P CB 0.711 32.424 31.700 0.021 0.000 0.923 284 M N 1.065 120.671 119.600 0.010 0.000 2.464 284 M HA 0.249 4.707 4.480 -0.038 0.000 0.308 284 M C 0.058 176.398 176.300 0.067 0.000 1.127 284 M CA -0.883 54.437 55.300 0.034 0.000 0.913 284 M CB 2.369 34.989 32.600 0.034 0.000 1.689 284 M HN 0.390 nan 8.290 nan 0.000 0.445 285 E N 3.236 123.479 120.200 0.072 0.000 2.373 285 E HA 0.205 4.532 4.350 -0.038 0.000 0.267 285 E C -2.099 174.592 176.600 0.151 0.000 1.032 285 E CA -0.073 56.380 56.400 0.090 0.000 0.889 285 E CB 0.877 30.598 29.700 0.035 0.000 0.984 285 E HN 0.578 nan 8.360 nan 0.000 0.425 286 F N 2.479 122.444 119.950 0.025 0.000 2.581 286 F HA 0.234 4.749 4.527 -0.020 0.000 0.311 286 F C -1.196 174.566 175.800 -0.063 0.000 1.113 286 F CA -0.650 57.352 58.000 0.002 0.000 0.935 286 F CB 2.102 41.161 39.000 0.098 0.000 1.232 286 F HN 0.508 nan 8.300 nan 0.000 0.445 287 Q N 5.139 124.485 119.800 -0.757 0.000 2.333 287 Q HA 0.352 4.670 4.340 -0.038 0.000 0.265 287 Q C -1.780 173.915 176.000 -0.507 0.000 0.989 287 Q CA -0.699 54.837 55.803 -0.446 0.000 0.842 287 Q CB 1.281 29.819 28.738 -0.332 0.000 1.262 287 Q HN 0.771 nan 8.270 nan 0.000 0.451 288 Y N 3.210 123.406 120.300 -0.174 0.000 2.299 288 Y HA 0.379 4.911 4.550 -0.030 0.000 0.326 288 Y C -0.136 175.664 175.900 -0.168 0.000 1.164 288 Y CA -0.287 57.735 58.100 -0.130 0.000 1.234 288 Y CB 0.896 39.173 38.460 -0.305 0.000 1.219 288 Y HN 0.460 nan 8.280 nan 0.000 0.497 289 L N 4.750 126.018 121.223 0.076 0.000 2.323 289 L HA 0.584 4.901 4.340 -0.038 0.000 0.265 289 L C -2.579 174.310 176.870 0.032 0.000 1.012 289 L CA -2.647 52.199 54.840 0.010 0.000 0.820 289 L CB 1.738 43.785 42.059 -0.021 0.000 1.334 289 L HN 0.365 nan 8.230 nan 0.000 0.427 290 P HA 0.018 nan 4.420 nan 0.000 0.270 290 P C -1.194 176.118 177.300 0.020 0.000 1.223 290 P CA -0.196 62.911 63.100 0.012 0.000 0.785 290 P CB 0.454 32.154 31.700 -0.000 0.000 0.923 291 D N 0.256 120.669 120.400 0.021 0.000 2.312 291 D HA 0.161 4.778 4.640 -0.038 0.000 0.252 291 D C -0.236 176.072 176.300 0.014 0.000 1.150 291 D CA 0.095 54.109 54.000 0.023 0.000 0.870 291 D CB 0.148 40.961 40.800 0.022 0.000 1.153 291 D HN 0.215 nan 8.370 nan 0.000 0.457 292 T N 1.748 116.309 114.554 0.013 0.000 2.780 292 T HA 0.465 4.792 4.350 -0.038 0.000 0.294 292 T C -0.426 174.278 174.700 0.007 0.000 0.949 292 T CA -0.681 61.423 62.100 0.007 0.000 1.074 292 T CB 0.597 69.467 68.868 0.004 0.000 0.910 292 T HN 0.451 nan 8.240 nan 0.000 0.501 293 D N 2.701 123.104 120.400 0.005 0.000 10.873 293 D HA -0.115 4.502 4.640 -0.038 0.000 0.355 293 D C 0.470 176.774 176.300 0.006 0.000 3.125 293 D CA 1.427 55.430 54.000 0.005 0.000 2.637 293 D CB -0.654 40.148 40.800 0.005 0.000 1.188 293 D HN 0.845 nan 8.370 nan 0.000 0.939 294 D N -2.405 117.998 120.400 0.005 0.000 4.356 294 D HA -0.276 4.342 4.640 -0.038 0.000 0.223 294 D C 0.929 177.232 176.300 0.005 0.000 1.133 294 D CA 3.291 57.295 54.000 0.005 0.000 2.270 294 D CB -1.182 39.622 40.800 0.007 0.000 1.185 294 D HN 0.903 nan 8.370 nan 0.000 0.408 295 R N -0.021 120.483 120.500 0.007 0.000 2.347 295 R HA 0.554 4.871 4.340 -0.038 0.000 0.304 295 R C 1.425 177.727 176.300 0.004 0.000 1.072 295 R CA 2.309 58.413 56.100 0.006 0.000 0.980 295 R CB -1.525 28.780 30.300 0.009 0.000 0.986 295 R HN 1.375 nan 8.270 nan 0.000 0.448 296 H N -0.293 118.779 119.070 0.002 0.000 4.653 296 H HA -0.308 4.225 4.556 -0.038 0.000 0.118 296 H C 1.850 177.179 175.328 0.001 0.000 0.678 296 H CA 3.121 59.170 56.048 0.001 0.000 1.231 296 H CB -1.524 28.239 29.762 0.001 0.000 0.721 296 H HN 0.881 nan 8.280 nan 0.000 0.541 297 R N 0.875 121.376 120.500 0.002 0.000 2.073 297 R HA 0.241 4.558 4.340 -0.038 0.000 0.229 297 R C 2.848 179.148 176.300 0.001 0.000 1.120 297 R CA 2.473 58.573 56.100 0.001 0.000 0.967 297 R CB -0.416 29.885 30.300 0.002 0.000 0.862 297 R HN 1.175 nan 8.270 nan 0.000 0.436 298 I N 0.608 121.179 120.570 0.001 0.000 3.684 298 I HA 0.131 4.278 4.170 -0.038 0.000 0.304 298 I C 0.115 176.233 176.117 0.001 0.000 1.278 298 I CA 0.610 61.910 61.300 0.001 0.000 1.272 298 I CB -0.110 37.891 38.000 0.002 0.000 1.029 298 I HN 0.085 nan 8.210 nan 0.000 0.458 299 E N 1.853 122.053 120.200 0.000 0.000 2.731 299 E HA 0.324 4.652 4.350 -0.038 0.000 0.220 299 E C -0.159 176.441 176.600 -0.001 0.000 1.087 299 E CA 0.018 56.418 56.400 -0.000 0.000 1.020 299 E CB -0.343 29.357 29.700 -0.000 0.000 1.339 299 E HN 0.905 nan 8.360 nan 0.000 0.444 300 E N 0.449 120.649 120.200 -0.001 0.000 2.452 300 E HA -0.305 4.023 4.350 -0.038 0.000 0.155 300 E C -0.155 176.444 176.600 -0.001 0.000 1.746 300 E CA 0.696 57.095 56.400 -0.001 0.000 0.636 300 E CB -0.559 29.140 29.700 -0.001 0.000 1.069 300 E HN 0.170 nan 8.360 nan 0.000 0.335 301 K N 1.020 121.419 120.400 -0.001 0.000 3.095 301 K HA 0.242 4.539 4.320 -0.038 0.000 0.220 301 K C 0.629 177.228 176.600 -0.002 0.000 1.926 301 K CA 0.574 56.860 56.287 -0.002 0.000 1.367 301 K CB 0.089 32.588 32.500 -0.001 0.000 2.243 301 K HN 0.304 nan 8.250 nan 0.000 0.554 302 R N 0.000 120.499 120.500 -0.001 0.000 2.786 302 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 302 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 302 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 302 R HN 0.000 nan 8.270 nan 0.000 0.535