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 1qpl_1_C DATA FIRST_RESID 201 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 201 G C 0.000 174.807 174.900 -0.155 0.000 0.946 201 G CA 0.000 45.113 45.100 0.022 0.000 0.502 202 V N 0.568 120.273 119.914 -0.349 0.000 2.350 202 V HA 0.663 4.781 4.120 -0.003 0.000 0.276 202 V C -0.171 175.853 176.094 -0.116 0.000 1.028 202 V CA -0.408 61.763 62.300 -0.214 0.000 0.860 202 V CB 1.073 32.724 31.823 -0.287 0.000 0.990 202 V HN 0.776 nan 8.190 nan 0.000 0.453 203 Q N 4.161 123.932 119.800 -0.048 0.000 2.259 203 Q HA 0.606 4.945 4.340 -0.003 0.000 0.246 203 Q C -1.018 174.963 176.000 -0.030 0.000 0.920 203 Q CA -0.072 55.714 55.803 -0.028 0.000 0.895 203 Q CB 1.891 30.630 28.738 0.001 0.000 1.220 203 Q HN 0.646 nan 8.270 nan 0.000 0.439 204 V N 3.615 123.511 119.914 -0.029 0.000 2.385 204 V HA 0.297 4.416 4.120 -0.003 0.000 0.277 204 V C -0.976 175.112 176.094 -0.011 0.000 1.012 204 V CA -0.661 61.623 62.300 -0.027 0.000 0.832 204 V CB 1.354 33.155 31.823 -0.037 0.000 1.028 204 V HN 0.763 nan 8.190 nan 0.000 0.436 205 E N 2.227 122.425 120.200 -0.003 0.000 2.035 205 E HA 0.295 4.644 4.350 -0.003 0.000 0.271 205 E C 0.120 176.724 176.600 0.005 0.000 0.953 205 E CA -0.271 56.131 56.400 0.003 0.000 0.777 205 E CB 1.622 31.326 29.700 0.007 0.000 1.104 205 E HN 0.596 nan 8.360 nan 0.000 0.408 206 T N 2.776 117.334 114.554 0.007 0.000 2.916 206 T HA 0.180 4.528 4.350 -0.003 0.000 0.303 206 T C 1.070 175.776 174.700 0.010 0.000 1.025 206 T CA -0.011 62.094 62.100 0.009 0.000 1.142 206 T CB 0.295 69.172 68.868 0.014 0.000 0.947 206 T HN 0.546 nan 8.240 nan 0.000 0.544 207 I N 1.149 121.725 120.570 0.010 0.000 4.433 207 I HA 0.416 4.585 4.170 -0.003 0.000 0.322 207 I C 0.348 176.471 176.117 0.010 0.000 1.284 207 I CA -0.501 60.806 61.300 0.011 0.000 1.269 207 I CB 0.596 38.604 38.000 0.013 0.000 1.219 207 I HN 0.308 nan 8.210 nan 0.000 0.436 208 S N 3.544 119.250 115.700 0.010 0.000 2.557 208 S HA 0.547 5.015 4.470 -0.003 0.000 0.291 208 S C -2.676 171.926 174.600 0.003 0.000 1.116 208 S CA -0.923 57.281 58.200 0.007 0.000 0.992 208 S CB 2.222 65.428 63.200 0.011 0.000 1.028 208 S HN 0.103 nan 8.310 nan 0.000 0.484 209 P HA 0.376 nan 4.420 nan 0.000 0.278 209 P C 0.007 177.294 177.300 -0.021 0.000 1.238 209 P CA -0.150 62.945 63.100 -0.009 0.000 0.794 209 P CB 1.112 32.806 31.700 -0.009 0.000 0.955 210 G N 1.675 110.454 108.800 -0.036 0.000 2.890 210 G HA2 0.237 4.195 3.960 -0.003 0.000 0.189 210 G HA3 0.237 4.195 3.960 -0.003 0.000 0.189 210 G C 0.384 175.236 174.900 -0.081 0.000 1.342 210 G CA -0.268 44.796 45.100 -0.061 0.000 1.026 210 G HN 0.493 nan 8.290 nan 0.000 0.579 211 D N -1.653 118.673 120.400 -0.123 0.000 2.347 211 D HA 0.143 4.781 4.640 -0.003 0.000 0.213 211 D C 1.723 177.928 176.300 -0.158 0.000 0.985 211 D CA 1.002 54.925 54.000 -0.128 0.000 0.879 211 D CB -0.405 40.316 40.800 -0.132 0.000 0.919 211 D HN 1.177 nan 8.370 nan 0.000 0.526 212 G N 0.699 109.369 108.800 -0.217 0.000 2.166 212 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.260 212 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.260 212 G C 1.109 175.821 174.900 -0.313 0.000 0.986 212 G CA 0.811 45.787 45.100 -0.207 0.000 0.683 212 G HN 0.513 nan 8.290 nan 0.000 0.527 213 R N -1.555 118.657 120.500 -0.479 0.000 2.977 213 R HA 0.122 4.460 4.340 -0.003 0.000 0.161 213 R C 0.376 176.327 176.300 -0.581 0.000 0.805 213 R CA 0.531 56.404 56.100 -0.378 0.000 1.044 213 R CB -0.020 30.184 30.300 -0.160 0.000 1.433 213 R HN 0.220 nan 8.270 nan 0.000 0.570 214 T N 3.437 117.707 114.554 -0.473 0.000 2.848 214 T HA 0.254 4.603 4.350 -0.003 0.000 0.283 214 T C -0.695 173.755 174.700 -0.418 0.000 0.919 214 T CA 0.357 62.260 62.100 -0.327 0.000 1.071 214 T CB -0.390 68.366 68.868 -0.186 0.000 0.912 214 T HN -0.081 nan 8.240 nan 0.000 0.570 215 F N 4.700 124.635 119.950 -0.025 0.000 2.421 215 F HA 0.380 4.905 4.527 -0.002 0.000 0.337 215 F C -1.739 174.042 175.800 -0.032 0.000 1.105 215 F CA -3.155 54.829 58.000 -0.027 0.000 1.049 215 F CB 0.744 39.731 39.000 -0.022 0.000 1.139 215 F HN 0.269 nan 8.300 nan 0.000 0.479 216 P HA -0.053 nan 4.420 nan 0.000 0.260 216 P C -0.810 176.520 177.300 0.050 0.000 1.185 216 P CA -0.071 63.054 63.100 0.042 0.000 0.763 216 P CB 0.392 32.094 31.700 0.004 0.000 0.776 217 K N 3.385 123.800 120.400 0.024 0.000 2.185 217 K HA 0.177 4.495 4.320 -0.003 0.000 0.271 217 K C 0.750 177.353 176.600 0.004 0.000 1.013 217 K CA -0.780 55.520 56.287 0.021 0.000 0.943 217 K CB 0.746 33.253 32.500 0.013 0.000 0.998 217 K HN 0.472 nan 8.250 nan 0.000 0.468 218 R N 0.863 121.368 120.500 0.009 0.000 2.561 218 R HA 0.002 4.340 4.340 -0.003 0.000 0.347 218 R C 0.388 176.687 176.300 -0.003 0.000 0.916 218 R CA 1.367 57.472 56.100 0.007 0.000 1.063 218 R CB -0.834 29.473 30.300 0.012 0.000 0.916 218 R HN 0.952 nan 8.270 nan 0.000 0.410 219 G N 2.782 111.574 108.800 -0.013 0.000 2.227 219 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.168 219 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.168 219 G C -0.086 174.786 174.900 -0.046 0.000 1.006 219 G CA -0.479 44.608 45.100 -0.022 0.000 0.684 219 G HN 0.584 nan 8.290 nan 0.000 0.489 220 Q N 0.693 120.454 119.800 -0.065 0.000 2.256 220 Q HA 0.572 4.910 4.340 -0.003 0.000 0.232 220 Q C -0.319 175.582 176.000 -0.165 0.000 0.965 220 Q CA 0.001 55.746 55.803 -0.096 0.000 0.908 220 Q CB 1.002 29.688 28.738 -0.088 0.000 1.209 220 Q HN 0.212 nan 8.270 nan 0.000 0.489 221 T N 0.788 115.236 114.554 -0.177 0.000 2.767 221 T HA 0.321 4.670 4.350 -0.003 0.000 0.288 221 T C -0.524 173.985 174.700 -0.319 0.000 0.963 221 T CA -0.511 61.437 62.100 -0.253 0.000 1.019 221 T CB 0.254 69.019 68.868 -0.172 0.000 0.923 221 T HN 0.506 nan 8.240 nan 0.000 0.468 222 C N 3.513 122.485 119.300 -0.548 0.000 2.329 222 C HA 0.591 5.049 4.460 -0.003 0.000 0.329 222 C C 0.390 175.183 174.990 -0.328 0.000 1.275 222 C CA -0.903 57.821 59.018 -0.490 0.000 1.726 222 C CB 0.228 27.506 27.740 -0.770 0.000 2.291 222 C HN 0.709 nan 8.230 nan 0.000 0.514 223 V N 5.126 124.953 119.914 -0.145 0.000 2.311 223 V HA 0.531 4.650 4.120 -0.003 0.000 0.275 223 V C 0.170 176.290 176.094 0.044 0.000 1.022 223 V CA -0.179 62.091 62.300 -0.051 0.000 0.830 223 V CB 0.668 32.452 31.823 -0.065 0.000 1.012 223 V HN 0.787 nan 8.190 nan 0.000 0.452 224 V N 1.481 121.519 119.914 0.207 0.000 3.046 224 V HA 0.741 4.859 4.120 -0.003 0.000 0.316 224 V C -0.940 175.424 176.094 0.450 0.000 1.104 224 V CA -0.724 61.771 62.300 0.326 0.000 1.006 224 V CB 2.394 34.519 31.823 0.502 0.000 1.058 224 V HN 0.719 nan 8.190 nan 0.000 0.440 225 H N 2.237 121.480 119.070 0.289 0.000 2.609 225 H HA 0.770 5.325 4.556 -0.002 0.000 0.344 225 H C -1.077 174.419 175.328 0.280 0.000 1.040 225 H CA -0.635 55.534 56.048 0.202 0.000 1.216 225 H CB 1.494 31.315 29.762 0.099 0.000 1.529 225 H HN 0.896 nan 8.280 nan 0.000 0.519 226 Y N -0.200 120.290 120.300 0.317 0.000 2.669 226 Y HA 0.769 5.318 4.550 -0.002 0.000 0.335 226 Y C -1.141 174.863 175.900 0.173 0.000 1.116 226 Y CA -1.090 57.189 58.100 0.297 0.000 1.081 226 Y CB 1.327 40.122 38.460 0.559 0.000 1.297 226 Y HN 0.375 nan 8.280 nan 0.000 0.484 227 T N 1.564 116.364 114.554 0.410 0.000 3.170 227 T HA 0.528 4.877 4.350 -0.003 0.000 0.315 227 T C -0.436 174.348 174.700 0.140 0.000 0.967 227 T CA -0.480 61.704 62.100 0.140 0.000 1.024 227 T CB 0.815 69.678 68.868 -0.009 0.000 1.018 227 T HN 1.140 nan 8.240 nan 0.000 0.449 228 G N 3.729 112.488 108.800 -0.068 0.000 2.356 228 G HA2 0.706 4.665 3.960 -0.003 0.000 0.298 228 G HA3 0.706 4.665 3.960 -0.003 0.000 0.298 228 G C -0.260 173.790 174.900 -1.417 0.000 1.145 228 G CA -0.721 43.893 45.100 -0.810 0.000 0.850 228 G HN 0.737 nan 8.290 nan 0.000 0.487 229 M N 1.845 120.969 119.600 -0.793 0.000 2.550 229 M HA 0.572 5.051 4.480 -0.003 0.000 0.292 229 M C -0.981 175.409 176.300 0.151 0.000 1.221 229 M CA -0.970 54.155 55.300 -0.292 0.000 0.873 229 M CB 1.827 34.325 32.600 -0.169 0.000 1.727 229 M HN 0.182 nan 8.290 nan 0.000 0.459 230 L N 1.203 122.592 121.223 0.277 0.000 2.476 230 L HA 0.193 4.532 4.340 -0.003 0.000 0.255 230 L C 1.636 178.556 176.870 0.083 0.000 1.218 230 L CA 0.039 54.986 54.840 0.179 0.000 0.819 230 L CB 0.290 42.428 42.059 0.131 0.000 1.119 230 L HN 0.947 nan 8.230 nan 0.000 0.485 231 E N 0.560 120.798 120.200 0.063 0.000 2.171 231 E HA -0.250 4.099 4.350 -0.003 0.000 0.197 231 E C 0.452 177.073 176.600 0.035 0.000 0.997 231 E CA 1.762 58.189 56.400 0.046 0.000 0.810 231 E CB 0.117 29.844 29.700 0.046 0.000 0.738 231 E HN 0.765 nan 8.360 nan 0.000 0.467 232 D N -1.535 118.888 120.400 0.037 0.000 2.538 232 D HA 0.166 4.804 4.640 -0.003 0.000 0.234 232 D C 0.919 177.234 176.300 0.025 0.000 1.191 232 D CA 0.479 54.496 54.000 0.028 0.000 0.828 232 D CB 0.231 41.047 40.800 0.027 0.000 0.981 232 D HN 0.233 nan 8.370 nan 0.000 0.490 233 G N 0.518 109.332 108.800 0.023 0.000 2.175 233 G HA2 -0.386 3.573 3.960 -0.003 0.000 0.265 233 G HA3 -0.386 3.573 3.960 -0.003 0.000 0.265 233 G C 0.157 175.063 174.900 0.010 0.000 0.979 233 G CA 0.021 45.127 45.100 0.009 0.000 0.663 233 G HN 0.453 nan 8.290 nan 0.000 0.533 234 K N 1.078 121.502 120.400 0.040 0.000 2.363 234 K HA 0.225 4.544 4.320 -0.003 0.000 0.289 234 K C 0.492 177.122 176.600 0.051 0.000 1.063 234 K CA -0.038 56.282 56.287 0.055 0.000 0.967 234 K CB 0.498 33.049 32.500 0.086 0.000 0.987 234 K HN 0.276 nan 8.250 nan 0.000 0.473 235 K N 3.826 124.215 120.400 -0.019 0.000 2.351 235 K HA -0.004 4.314 4.320 -0.003 0.000 0.287 235 K C 0.541 177.114 176.600 -0.044 0.000 1.068 235 K CA -0.052 56.165 56.287 -0.118 0.000 0.998 235 K CB 0.063 32.504 32.500 -0.098 0.000 0.968 235 K HN 0.543 nan 8.250 nan 0.000 0.464 236 F N -0.200 119.747 119.950 -0.005 0.000 2.714 236 F HA 0.306 4.832 4.527 -0.002 0.000 0.294 236 F C 0.112 175.927 175.800 0.024 0.000 1.120 236 F CA -0.659 57.343 58.000 0.002 0.000 1.398 236 F CB 0.410 39.404 39.000 -0.009 0.000 1.120 236 F HN 0.358 nan 8.300 nan 0.000 0.589 237 D N -0.746 119.552 120.400 -0.170 0.000 2.663 237 D HA 0.471 5.109 4.640 -0.003 0.000 0.233 237 D C -1.647 174.588 176.300 -0.108 0.000 1.240 237 D CA -0.312 53.685 54.000 -0.005 0.000 0.774 237 D CB 2.039 42.988 40.800 0.249 0.000 1.443 237 D HN 0.019 nan 8.370 nan 0.000 0.441 238 S N 0.566 116.183 115.700 -0.138 0.000 2.605 238 S HA 0.342 4.810 4.470 -0.003 0.000 0.279 238 S C 0.472 174.846 174.600 -0.376 0.000 1.166 238 S CA 0.060 58.088 58.200 -0.286 0.000 0.975 238 S CB 0.943 64.023 63.200 -0.200 0.000 1.111 238 S HN 0.543 nan 8.310 nan 0.000 0.465 239 S N 4.472 119.778 115.700 -0.656 0.000 2.453 239 S HA -0.015 4.454 4.470 -0.003 0.000 0.231 239 S C 1.560 175.924 174.600 -0.394 0.000 1.005 239 S CA 0.233 58.162 58.200 -0.452 0.000 0.949 239 S CB -0.289 62.662 63.200 -0.415 0.000 0.774 239 S HN 0.761 nan 8.310 nan 0.000 0.510 240 R N 1.179 121.367 120.500 -0.519 0.000 2.189 240 R HA 0.005 4.344 4.340 -0.003 0.000 0.223 240 R C 1.206 177.364 176.300 -0.235 0.000 1.092 240 R CA 1.298 57.094 56.100 -0.506 0.000 0.989 240 R CB -0.266 29.789 30.300 -0.408 0.000 0.876 240 R HN 0.474 nan 8.270 nan 0.000 0.457 241 D N 0.269 120.561 120.400 -0.180 0.000 2.162 241 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 241 D C 1.673 177.933 176.300 -0.066 0.000 0.964 241 D CA 0.935 54.874 54.000 -0.101 0.000 0.847 241 D CB -0.021 40.728 40.800 -0.085 0.000 0.988 241 D HN 0.141 nan 8.370 nan 0.000 0.480 242 R N 0.602 121.062 120.500 -0.067 0.000 2.316 242 R HA 0.041 4.379 4.340 -0.003 0.000 0.202 242 R C 0.238 176.544 176.300 0.010 0.000 1.029 242 R CA 0.147 56.234 56.100 -0.021 0.000 1.018 242 R CB -0.094 30.200 30.300 -0.010 0.000 0.888 242 R HN 0.106 nan 8.270 nan 0.000 0.471 243 N N 0.496 119.199 118.700 0.005 0.000 2.753 243 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 243 N C -0.442 175.145 175.510 0.129 0.000 1.097 243 N CA 1.214 54.303 53.050 0.064 0.000 0.786 243 N CB -0.619 37.895 38.487 0.044 0.000 1.137 243 N HN 0.330 nan 8.380 nan 0.000 0.566 244 K N 1.118 121.608 120.400 0.151 0.000 2.545 244 K HA 0.318 4.636 4.320 -0.003 0.000 0.252 244 K C -2.584 174.174 176.600 0.265 0.000 0.948 244 K CA -1.449 54.940 56.287 0.170 0.000 0.827 244 K CB 2.193 34.763 32.500 0.115 0.000 1.128 244 K HN -0.193 nan 8.250 nan 0.000 0.429 245 P HA 0.020 nan 4.420 nan 0.000 0.272 245 P C -0.772 176.738 177.300 0.351 0.000 1.230 245 P CA -0.401 62.875 63.100 0.294 0.000 0.788 245 P CB 0.435 32.114 31.700 -0.035 0.000 0.949 246 F N 2.434 122.560 119.950 0.293 0.000 2.424 246 F HA 0.311 4.836 4.527 -0.002 0.000 0.356 246 F C 0.157 176.140 175.800 0.306 0.000 1.110 246 F CA -0.808 57.385 58.000 0.321 0.000 1.161 246 F CB 0.603 39.901 39.000 0.497 0.000 1.115 246 F HN 0.099 nan 8.300 nan 0.000 0.507 247 K N 8.411 128.729 120.400 -0.137 0.000 2.316 247 K HA 0.336 4.655 4.320 -0.003 0.000 0.267 247 K C -1.334 174.978 176.600 -0.480 0.000 1.025 247 K CA -0.528 55.594 56.287 -0.275 0.000 0.896 247 K CB 1.127 33.568 32.500 -0.100 0.000 1.124 247 K HN 0.571 nan 8.250 nan 0.000 0.451 248 F N 0.586 120.124 119.950 -0.687 0.000 2.563 248 F HA 0.551 5.076 4.527 -0.002 0.000 0.316 248 F C -0.629 175.045 175.800 -0.210 0.000 1.076 248 F CA -1.469 56.232 58.000 -0.499 0.000 0.921 248 F CB 1.216 39.847 39.000 -0.615 0.000 1.209 248 F HN 0.296 nan 8.300 nan 0.000 0.462 249 M N 4.522 124.056 119.600 -0.110 0.000 2.233 249 M HA 0.468 4.947 4.480 -0.003 0.000 0.355 249 M C -1.318 174.984 176.300 0.003 0.000 1.191 249 M CA -1.053 54.161 55.300 -0.143 0.000 1.101 249 M CB 1.231 33.803 32.600 -0.046 0.000 1.592 249 M HN 0.855 nan 8.290 nan 0.000 0.461 250 L N 5.707 126.885 121.223 -0.075 0.000 2.331 250 L HA 0.543 4.882 4.340 -0.003 0.000 0.278 250 L C 0.614 177.532 176.870 0.079 0.000 1.106 250 L CA 1.556 56.444 54.840 0.080 0.000 0.824 250 L CB 0.792 42.860 42.059 0.015 0.000 1.142 250 L HN 0.977 nan 8.230 nan 0.000 0.443 251 G N 3.060 111.929 108.800 0.115 0.000 2.659 251 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.202 251 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.202 251 G C 0.036 174.978 174.900 0.071 0.000 1.186 251 G CA -0.330 44.815 45.100 0.074 0.000 0.783 251 G HN 0.529 nan 8.290 nan 0.000 0.521 252 K N 2.033 122.477 120.400 0.074 0.000 2.202 252 K HA 0.406 4.725 4.320 -0.003 0.000 0.264 252 K C 0.856 177.499 176.600 0.073 0.000 1.010 252 K CA -0.185 56.140 56.287 0.063 0.000 0.940 252 K CB 0.606 33.139 32.500 0.055 0.000 0.983 252 K HN 0.814 nan 8.250 nan 0.000 0.475 253 Q N 0.937 120.769 119.800 0.052 0.000 2.514 253 Q HA -0.035 4.303 4.340 -0.003 0.000 0.243 253 Q C -0.072 175.958 176.000 0.050 0.000 1.339 253 Q CA 1.006 56.834 55.803 0.042 0.000 0.879 253 Q CB -0.099 28.657 28.738 0.030 0.000 1.625 253 Q HN 0.499 nan 8.270 nan 0.000 0.542 254 E N 1.068 121.304 120.200 0.061 0.000 2.444 254 E HA 0.089 4.437 4.350 -0.003 0.000 0.209 254 E C -0.166 176.429 176.600 -0.009 0.000 0.806 254 E CA 0.494 56.941 56.400 0.079 0.000 1.240 254 E CB 1.214 31.018 29.700 0.174 0.000 1.238 254 E HN 0.556 nan 8.360 nan 0.000 0.591 255 V N 0.457 120.323 119.914 -0.079 0.000 2.864 255 V HA 0.491 4.609 4.120 -0.003 0.000 0.314 255 V C 0.266 176.242 176.094 -0.196 0.000 1.073 255 V CA -1.399 60.745 62.300 -0.262 0.000 0.956 255 V CB 1.489 33.060 31.823 -0.419 0.000 1.023 255 V HN 0.174 nan 8.190 nan 0.000 0.435 256 I N 0.315 120.698 120.570 -0.311 0.000 2.815 256 I HA 0.293 4.461 4.170 -0.003 0.000 0.291 256 I C 1.717 177.793 176.117 -0.069 0.000 1.209 256 I CA -0.312 60.839 61.300 -0.249 0.000 1.431 256 I CB 0.206 37.952 38.000 -0.424 0.000 1.351 256 I HN 0.631 nan 8.210 nan 0.000 0.585 257 R N 4.446 124.945 120.500 -0.001 0.000 2.159 257 R HA -0.209 4.130 4.340 -0.003 0.000 0.252 257 R C 2.126 178.495 176.300 0.116 0.000 1.144 257 R CA 2.004 58.173 56.100 0.115 0.000 0.961 257 R CB -1.511 28.941 30.300 0.252 0.000 0.877 257 R HN 1.039 nan 8.270 nan 0.000 0.444 258 G N -0.417 108.460 108.800 0.128 0.000 2.476 258 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.218 258 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.218 258 G C 1.118 176.038 174.900 0.034 0.000 1.164 258 G CA 0.899 46.035 45.100 0.059 0.000 0.768 258 G HN 0.359 nan 8.290 nan 0.000 0.560 259 W N 1.075 122.246 121.300 -0.216 0.000 2.388 259 W HA 0.103 4.761 4.660 -0.003 0.000 0.294 259 W C 2.685 179.122 176.519 -0.136 0.000 1.212 259 W CA 0.946 58.133 57.345 -0.264 0.000 1.271 259 W CB -0.147 29.028 29.460 -0.475 0.000 1.126 259 W HN 0.188 nan 8.180 nan 0.000 0.535 260 E N 0.270 120.538 120.200 0.114 0.000 2.038 260 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 260 E C 1.845 178.478 176.600 0.054 0.000 1.000 260 E CA 1.734 58.200 56.400 0.110 0.000 0.803 260 E CB -0.487 29.266 29.700 0.089 0.000 0.750 260 E HN 0.471 nan 8.360 nan 0.000 0.448 261 E N -0.153 120.043 120.200 -0.007 0.000 2.046 261 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 261 E C 2.126 178.678 176.600 -0.079 0.000 0.982 261 E CA 0.780 57.144 56.400 -0.060 0.000 0.800 261 E CB -0.240 29.376 29.700 -0.141 0.000 0.756 261 E HN 0.263 nan 8.360 nan 0.000 0.449 262 G N 1.203 109.936 108.800 -0.111 0.000 2.511 262 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.216 262 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.216 262 G C 1.736 176.572 174.900 -0.107 0.000 1.218 262 G CA 1.084 46.099 45.100 -0.140 0.000 0.788 262 G HN 0.141 nan 8.290 nan 0.000 0.560 263 V N 1.846 121.696 119.914 -0.106 0.000 2.469 263 V HA -0.156 3.962 4.120 -0.003 0.000 0.251 263 V C 3.309 179.433 176.094 0.049 0.000 1.064 263 V CA 1.901 64.188 62.300 -0.021 0.000 1.066 263 V CB -0.930 30.955 31.823 0.105 0.000 0.667 263 V HN 0.505 nan 8.190 nan 0.000 0.461 264 A N -0.803 122.044 122.820 0.046 0.000 2.076 264 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 264 A C 2.109 179.708 177.584 0.026 0.000 1.160 264 A CA 1.678 53.742 52.037 0.046 0.000 0.653 264 A CB -0.375 18.636 19.000 0.018 0.000 0.801 264 A HN 0.672 nan 8.150 nan 0.000 0.455 265 Q N -1.236 118.566 119.800 0.002 0.000 2.392 265 Q HA 0.277 4.616 4.340 -0.003 0.000 0.203 265 Q C 0.251 176.350 176.000 0.164 0.000 0.917 265 Q CA -0.158 55.627 55.803 -0.030 0.000 0.939 265 Q CB 0.216 28.915 28.738 -0.065 0.000 1.063 265 Q HN 0.634 nan 8.270 nan 0.000 0.516 266 M N 0.788 120.501 119.600 0.189 0.000 2.288 266 M HA 0.197 4.675 4.480 -0.003 0.000 0.334 266 M C -0.079 176.359 176.300 0.231 0.000 1.150 266 M CA -0.284 55.126 55.300 0.183 0.000 1.118 266 M CB 1.510 34.144 32.600 0.057 0.000 1.501 266 M HN -0.048 nan 8.290 nan 0.000 0.462 267 S N 0.551 116.262 115.700 0.019 0.000 2.578 267 S HA 0.585 5.054 4.470 -0.003 0.000 0.301 267 S C -0.399 174.112 174.600 -0.148 0.000 1.091 267 S CA -1.171 56.872 58.200 -0.261 0.000 1.032 267 S CB 1.242 64.140 63.200 -0.503 0.000 1.064 267 S HN 0.471 nan 8.310 nan 0.000 0.508 268 V N 2.196 122.010 119.914 -0.166 0.000 2.584 268 V HA 0.382 4.501 4.120 -0.003 0.000 0.303 268 V C 1.671 177.715 176.094 -0.084 0.000 1.035 268 V CA 1.317 63.554 62.300 -0.104 0.000 1.172 268 V CB -0.699 31.061 31.823 -0.105 0.000 0.896 268 V HN 1.572 nan 8.190 nan 0.000 0.486 269 G N 2.891 111.660 108.800 -0.052 0.000 2.194 269 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.236 269 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.236 269 G C 0.248 175.134 174.900 -0.023 0.000 0.987 269 G CA 0.335 45.413 45.100 -0.037 0.000 0.635 269 G HN 0.824 nan 8.290 nan 0.000 0.520 270 Q N 0.256 120.041 119.800 -0.025 0.000 2.306 270 Q HA 0.628 4.967 4.340 -0.003 0.000 0.241 270 Q C 0.150 176.153 176.000 0.005 0.000 0.948 270 Q CA -0.568 55.229 55.803 -0.011 0.000 0.886 270 Q CB 0.526 29.258 28.738 -0.010 0.000 1.227 270 Q HN 0.422 nan 8.270 nan 0.000 0.457 271 R N 1.476 121.982 120.500 0.010 0.000 2.532 271 R HA 0.726 5.065 4.340 -0.003 0.000 0.297 271 R C -1.982 174.325 176.300 0.013 0.000 0.984 271 R CA -0.234 55.878 56.100 0.020 0.000 0.884 271 R CB 1.666 31.985 30.300 0.031 0.000 1.182 271 R HN 0.684 nan 8.270 nan 0.000 0.442 272 A N 3.385 126.209 122.820 0.006 0.000 2.566 272 A HA 0.464 4.782 4.320 -0.003 0.000 0.292 272 A C -1.461 176.128 177.584 0.007 0.000 1.112 272 A CA -0.842 51.195 52.037 0.001 0.000 0.707 272 A CB 1.817 20.810 19.000 -0.013 0.000 1.302 272 A HN 0.646 nan 8.150 nan 0.000 0.409 273 K N 1.583 121.991 120.400 0.012 0.000 2.300 273 K HA 0.484 4.803 4.320 -0.003 0.000 0.264 273 K C -1.266 175.350 176.600 0.026 0.000 1.083 273 K CA -0.143 56.161 56.287 0.028 0.000 0.958 273 K CB 0.063 32.578 32.500 0.024 0.000 1.318 273 K HN 0.610 nan 8.250 nan 0.000 0.448 274 L N 3.796 125.043 121.223 0.041 0.000 2.315 274 L HA 0.168 4.506 4.340 -0.003 0.000 0.283 274 L C -0.071 176.868 176.870 0.116 0.000 1.089 274 L CA -0.096 54.768 54.840 0.040 0.000 0.833 274 L CB 1.095 43.136 42.059 -0.031 0.000 1.170 274 L HN 0.513 nan 8.230 nan 0.000 0.442 275 T N 5.092 119.691 114.554 0.075 0.000 2.853 275 T HA 0.466 4.814 4.350 -0.003 0.000 0.317 275 T C 0.152 174.914 174.700 0.103 0.000 1.059 275 T CA -0.263 61.890 62.100 0.089 0.000 0.954 275 T CB 0.280 69.181 68.868 0.055 0.000 0.994 275 T HN 0.270 nan 8.240 nan 0.000 0.479 276 I N 3.609 124.283 120.570 0.173 0.000 2.304 276 I HA 0.205 4.373 4.170 -0.003 0.000 0.291 276 I C 1.035 177.264 176.117 0.187 0.000 1.018 276 I CA -0.654 60.758 61.300 0.187 0.000 1.260 276 I CB 0.958 39.132 38.000 0.290 0.000 1.390 276 I HN 0.592 nan 8.210 nan 0.000 0.475 277 S N 6.127 121.943 115.700 0.194 0.000 2.572 277 S HA 0.158 4.627 4.470 -0.003 0.000 0.279 277 S C -1.784 172.930 174.600 0.189 0.000 1.341 277 S CA -1.014 57.301 58.200 0.190 0.000 1.043 277 S CB 0.652 63.980 63.200 0.213 0.000 0.887 277 S HN 0.408 nan 8.310 nan 0.000 0.516 278 P HA -0.255 nan 4.420 nan 0.000 0.219 278 P C 1.271 178.608 177.300 0.062 0.000 1.158 278 P CA 1.860 65.029 63.100 0.115 0.000 0.895 278 P CB -0.129 31.661 31.700 0.149 0.000 0.792 279 D N -2.093 118.326 120.400 0.032 0.000 2.310 279 D HA -0.193 4.446 4.640 -0.003 0.000 0.212 279 D C 1.143 177.315 176.300 -0.214 0.000 0.965 279 D CA 1.219 55.157 54.000 -0.105 0.000 0.879 279 D CB -0.909 39.788 40.800 -0.172 0.000 0.921 279 D HN 0.264 nan 8.370 nan 0.000 0.510 280 Y N 0.286 120.586 120.300 0.001 0.000 2.457 280 Y HA 0.458 5.007 4.550 -0.002 0.000 0.263 280 Y C 1.940 177.795 175.900 -0.074 0.000 1.164 280 Y CA 0.059 58.148 58.100 -0.020 0.000 1.274 280 Y CB 0.661 39.128 38.460 0.012 0.000 1.097 280 Y HN 0.159 nan 8.280 nan 0.000 0.523 281 A N -1.364 121.456 122.820 0.001 0.000 2.336 281 A HA 0.312 4.631 4.320 -0.003 0.000 0.212 281 A C 0.613 177.898 177.584 -0.497 0.000 2.317 281 A CA 0.452 52.343 52.037 -0.243 0.000 1.564 281 A CB -0.201 18.777 19.000 -0.036 0.000 1.096 281 A HN 0.174 nan 8.150 nan 0.000 0.441 282 Y N -1.832 118.464 120.300 -0.007 0.000 2.972 282 Y HA 0.429 4.978 4.550 -0.003 0.000 0.229 282 Y C 2.319 178.166 175.900 -0.089 0.000 0.980 282 Y CA 0.314 58.388 58.100 -0.043 0.000 1.475 282 Y CB -0.588 37.848 38.460 -0.041 0.000 1.459 282 Y HN 0.733 nan 8.280 nan 0.000 0.460 283 G N 1.078 109.926 108.800 0.080 0.000 5.001 283 G HA2 -0.483 3.475 3.960 -0.003 0.000 0.306 283 G HA3 -0.483 3.475 3.960 -0.003 0.000 0.306 283 G C 1.577 176.222 174.900 -0.425 0.000 1.491 283 G CA 2.047 47.056 45.100 -0.151 0.000 1.324 283 G HN 0.792 nan 8.290 nan 0.000 0.829 284 A N -0.289 122.366 122.820 -0.276 0.000 1.844 284 A HA 0.061 4.379 4.320 -0.003 0.000 0.214 284 A C 2.748 180.233 177.584 -0.164 0.000 1.217 284 A CA 4.046 55.941 52.037 -0.237 0.000 0.644 284 A CB -1.486 17.465 19.000 -0.083 0.000 0.850 284 A HN 1.775 nan 8.150 nan 0.000 0.456 285 T N -3.121 111.394 114.554 -0.065 0.000 3.035 285 T HA 0.379 4.727 4.350 -0.003 0.000 0.268 285 T C 1.495 176.164 174.700 -0.052 0.000 1.109 285 T CA 1.290 63.365 62.100 -0.041 0.000 1.119 285 T CB -0.912 67.952 68.868 -0.008 0.000 0.900 285 T HN 2.115 nan 8.240 nan 0.000 0.503 286 G N 1.314 110.092 108.800 -0.038 0.000 2.528 286 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.262 286 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.262 286 G C -0.295 174.538 174.900 -0.112 0.000 1.200 286 G CA 0.255 45.318 45.100 -0.061 0.000 0.951 286 G HN 1.165 nan 8.290 nan 0.000 0.566 287 H N 0.303 119.175 119.070 -0.331 0.000 3.278 287 H HA 0.520 5.074 4.556 -0.003 0.000 0.326 287 H C -2.740 172.419 175.328 -0.283 0.000 1.113 287 H CA -0.747 55.050 56.048 -0.417 0.000 1.553 287 H CB 1.565 30.822 29.762 -0.842 0.000 1.997 287 H HN 0.468 nan 8.280 nan 0.000 0.456 288 P HA 0.063 nan 4.420 nan 0.000 0.252 288 P C 0.804 177.921 177.300 -0.304 0.000 1.147 288 P CA 2.236 65.123 63.100 -0.354 0.000 0.779 288 P CB 0.400 31.892 31.700 -0.347 0.000 0.733 289 G N 3.393 112.093 108.800 -0.165 0.000 2.472 289 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.217 289 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.217 289 G C 0.544 175.403 174.900 -0.068 0.000 2.125 289 G CA 0.170 45.212 45.100 -0.096 0.000 1.637 289 G HN 0.495 nan 8.290 nan 0.000 0.548 290 I N -0.466 120.065 120.570 -0.066 0.000 4.227 290 I HA 0.519 4.688 4.170 -0.003 0.000 0.334 290 I C 0.006 175.990 176.117 -0.222 0.000 1.341 290 I CA -0.221 61.018 61.300 -0.102 0.000 1.123 290 I CB 0.712 38.677 38.000 -0.059 0.000 1.097 290 I HN 0.017 nan 8.210 nan 0.000 0.399 291 I N 5.761 126.193 120.570 -0.229 0.000 2.388 291 I HA 0.418 4.587 4.170 -0.003 0.000 0.281 291 I C -2.362 173.649 176.117 -0.177 0.000 1.046 291 I CA -2.263 58.859 61.300 -0.296 0.000 1.187 291 I CB 0.438 38.158 38.000 -0.467 0.000 1.351 291 I HN -0.085 nan 8.210 nan 0.000 0.472 292 P HA 0.282 nan 4.420 nan 0.000 0.274 292 P C -2.670 174.602 177.300 -0.047 0.000 1.237 292 P CA -1.502 61.557 63.100 -0.068 0.000 0.793 292 P CB -0.171 31.506 31.700 -0.038 0.000 0.977 293 P HA -0.034 nan 4.420 nan 0.000 0.267 293 P C 0.014 177.339 177.300 0.043 0.000 1.200 293 P CA 0.693 63.766 63.100 -0.044 0.000 0.772 293 P CB -0.312 31.395 31.700 0.012 0.000 0.855 294 H N -1.498 117.591 119.070 0.032 0.000 2.713 294 H HA -0.188 4.368 4.556 -0.001 0.000 0.311 294 H C 0.093 175.444 175.328 0.038 0.000 1.175 294 H CA 0.693 56.762 56.048 0.036 0.000 1.143 294 H CB -1.604 28.171 29.762 0.023 0.000 1.434 294 H HN 0.514 nan 8.280 nan 0.000 0.418 295 A N 1.108 123.984 122.820 0.094 0.000 2.309 295 A HA 0.504 4.822 4.320 -0.003 0.000 0.298 295 A C 0.648 178.291 177.584 0.097 0.000 1.165 295 A CA -0.300 51.782 52.037 0.075 0.000 0.821 295 A CB 0.743 19.755 19.000 0.020 0.000 1.102 295 A HN 0.234 nan 8.150 nan 0.000 0.500 296 T N 3.463 118.072 114.554 0.091 0.000 2.771 296 T HA 0.501 4.849 4.350 -0.003 0.000 0.291 296 T C -0.104 174.654 174.700 0.096 0.000 0.954 296 T CA -0.001 62.161 62.100 0.103 0.000 1.045 296 T CB 0.226 69.147 68.868 0.088 0.000 0.917 296 T HN 0.432 nan 8.240 nan 0.000 0.484 297 L N 3.141 124.439 121.223 0.124 0.000 2.322 297 L HA 0.678 5.016 4.340 -0.003 0.000 0.279 297 L C -0.420 176.459 176.870 0.015 0.000 1.036 297 L CA -1.157 53.728 54.840 0.076 0.000 0.807 297 L CB 1.555 43.710 42.059 0.160 0.000 1.226 297 L HN 0.321 nan 8.230 nan 0.000 0.433 298 V N 2.715 122.547 119.914 -0.137 0.000 2.495 298 V HA 0.469 4.587 4.120 -0.003 0.000 0.298 298 V C -0.774 175.155 176.094 -0.275 0.000 1.031 298 V CA -0.425 61.821 62.300 -0.089 0.000 0.871 298 V CB 1.647 33.446 31.823 -0.039 0.000 0.988 298 V HN 0.380 nan 8.190 nan 0.000 0.432 299 F N 2.189 122.197 119.950 0.097 0.000 2.518 299 F HA 0.437 4.962 4.527 -0.002 0.000 0.323 299 F C -0.004 175.819 175.800 0.039 0.000 1.129 299 F CA -0.834 57.231 58.000 0.109 0.000 0.920 299 F CB 1.802 40.889 39.000 0.145 0.000 1.160 299 F HN 0.468 nan 8.300 nan 0.000 0.440 300 D N 3.909 124.460 120.400 0.252 0.000 2.456 300 D HA 0.352 4.991 4.640 -0.003 0.000 0.219 300 D C -1.078 175.341 176.300 0.198 0.000 1.126 300 D CA -0.009 54.083 54.000 0.153 0.000 0.890 300 D CB 0.715 41.574 40.800 0.097 0.000 1.025 300 D HN 0.167 nan 8.370 nan 0.000 0.511 301 V N 3.851 123.830 119.914 0.107 0.000 2.435 301 V HA 0.364 4.483 4.120 -0.003 0.000 0.290 301 V C 0.223 176.361 176.094 0.073 0.000 1.030 301 V CA -0.898 61.450 62.300 0.079 0.000 0.881 301 V CB 1.576 33.279 31.823 -0.201 0.000 0.983 301 V HN 0.485 nan 8.190 nan 0.000 0.445 302 E N 4.014 124.297 120.200 0.138 0.000 2.141 302 E HA 0.387 4.736 4.350 -0.003 0.000 0.259 302 E C -1.091 175.570 176.600 0.102 0.000 0.883 302 E CA -0.907 55.557 56.400 0.106 0.000 0.744 302 E CB 1.503 31.280 29.700 0.128 0.000 1.150 302 E HN 0.609 nan 8.360 nan 0.000 0.420 303 L N 6.710 127.964 121.223 0.052 0.000 2.433 303 L HA 0.144 4.483 4.340 -0.003 0.000 0.284 303 L C 0.127 177.002 176.870 0.008 0.000 1.120 303 L CA 0.483 55.345 54.840 0.037 0.000 0.879 303 L CB 0.079 42.144 42.059 0.009 0.000 1.232 303 L HN 0.849 nan 8.230 nan 0.000 0.454 304 L N 4.312 125.536 121.223 0.001 0.000 2.007 304 L HA 0.023 4.362 4.340 -0.003 0.000 0.205 304 L C 0.890 177.732 176.870 -0.048 0.000 1.073 304 L CA 1.189 56.007 54.840 -0.036 0.000 0.744 304 L CB -0.452 41.559 42.059 -0.080 0.000 0.898 304 L HN 0.722 nan 8.230 nan 0.000 0.435 305 K N -0.838 119.529 120.400 -0.056 0.000 2.548 305 K HA 0.586 4.904 4.320 -0.003 0.000 0.282 305 K C -1.530 175.021 176.600 -0.082 0.000 1.006 305 K CA -0.804 55.444 56.287 -0.065 0.000 0.892 305 K CB 1.709 34.172 32.500 -0.062 0.000 1.499 305 K HN -0.113 nan 8.250 nan 0.000 0.433 306 L N 1.658 122.832 121.223 -0.082 0.000 2.356 306 L HA 0.477 4.816 4.340 -0.003 0.000 0.277 306 L C -0.490 176.331 176.870 -0.083 0.000 0.996 306 L CA -0.709 54.074 54.840 -0.095 0.000 0.822 306 L CB 1.952 43.960 42.059 -0.085 0.000 1.256 306 L HN 0.743 nan 8.230 nan 0.000 0.413 307 E N 0.000 120.145 120.200 -0.092 0.000 2.725 307 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 307 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 307 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 307 E HN 0.000 nan 8.360 nan 0.000 0.440