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 2cnp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG 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 1 M HA 0.000 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 3.533 126.360 122.820 0.012 0.000 3.051 2 A HA 0.071 4.552 4.320 0.017 -0.151 0.257 2 A C -0.518 177.076 177.584 0.017 0.000 1.785 2 A CA -0.415 51.631 52.037 0.015 0.000 1.420 2 A CB -1.703 17.306 19.000 0.015 0.000 1.063 2 A HN 0.056 8.213 8.150 0.010 0.000 0.630 3 S N 2.893 118.603 115.700 0.016 0.000 2.580 3 S HA -0.044 4.435 4.470 0.014 0.000 0.261 3 S C -0.394 174.218 174.600 0.020 0.000 1.366 3 S CA -0.210 58.000 58.200 0.016 0.000 0.996 3 S CB -0.977 62.232 63.200 0.015 0.000 0.902 3 S HN -0.353 7.894 8.310 0.015 0.072 0.566 4 P HA -0.244 4.190 4.420 0.023 0.000 0.216 4 P C 1.634 178.950 177.300 0.026 0.000 1.157 4 P CA 3.216 66.329 63.100 0.022 0.000 0.880 4 P CB 0.025 31.736 31.700 0.018 0.000 0.791 5 L N -3.567 117.671 121.223 0.025 0.000 1.971 5 L HA -0.421 3.937 4.340 0.030 0.000 0.215 5 L C 2.171 179.063 176.870 0.037 0.000 1.072 5 L CA 3.556 58.414 54.840 0.029 0.000 0.758 5 L CB -0.622 41.453 42.059 0.025 0.000 0.889 5 L HN -0.094 8.148 8.230 0.021 0.000 0.433 6 D N -1.854 118.566 120.400 0.034 0.000 2.149 6 D HA -0.358 4.308 4.640 0.043 0.000 0.198 6 D C 2.434 178.760 176.300 0.044 0.000 0.990 6 D CA 3.398 57.420 54.000 0.037 0.000 0.839 6 D CB -0.101 40.716 40.800 0.028 0.000 0.948 6 D HN -0.477 7.836 8.370 0.028 0.074 0.460 7 Q N -0.095 119.728 119.800 0.039 0.000 2.020 7 Q HA -0.296 4.069 4.340 0.041 0.000 0.202 7 Q C 2.209 178.242 176.000 0.055 0.000 0.982 7 Q CA 2.794 58.622 55.803 0.042 0.000 0.838 7 Q CB -0.400 28.358 28.738 0.033 0.000 0.899 7 Q HN 0.243 8.525 8.270 0.033 0.007 0.423 8 A N -0.059 122.793 122.820 0.054 0.000 1.877 8 A HA -0.274 4.085 4.320 0.064 0.000 0.216 8 A C 2.199 179.833 177.584 0.084 0.000 1.186 8 A CA 3.072 55.146 52.037 0.062 0.000 0.620 8 A CB -0.873 18.156 19.000 0.048 0.000 0.822 8 A HN 0.185 8.255 8.150 0.045 0.107 0.443 9 I N -1.960 118.661 120.570 0.085 0.000 2.118 9 I HA -0.646 3.605 4.170 0.134 0.000 0.241 9 I C 1.794 177.997 176.117 0.145 0.000 1.070 9 I CA 4.108 65.479 61.300 0.119 0.000 1.327 9 I CB -0.422 37.639 38.000 0.102 0.000 1.034 9 I HN 0.569 8.712 8.210 0.068 0.108 0.405 10 G N -0.712 108.151 108.800 0.106 0.000 2.513 10 G HA2 -0.416 3.601 3.960 0.095 0.000 0.219 10 G HA3 -0.416 3.618 3.960 0.073 -0.030 0.219 10 G C 1.179 176.153 174.900 0.123 0.000 1.160 10 G CA 2.277 47.435 45.100 0.098 0.000 0.767 10 G HN 0.213 8.381 8.290 0.083 0.172 0.571 11 L N 2.086 123.381 121.223 0.119 0.000 1.970 11 L HA -0.443 3.971 4.340 0.122 0.000 0.212 11 L C 2.093 179.085 176.870 0.204 0.000 1.071 11 L CA 3.520 58.441 54.840 0.135 0.000 0.751 11 L CB -0.107 42.018 42.059 0.109 0.000 0.889 11 L HN 0.221 8.329 8.230 0.100 0.182 0.432 12 L N -1.407 119.952 121.223 0.227 0.000 2.042 12 L HA -0.311 4.237 4.340 0.347 0.000 0.210 12 L C 2.996 180.170 176.870 0.507 0.000 1.076 12 L CA 3.662 58.702 54.840 0.333 0.000 0.749 12 L CB -0.583 41.613 42.059 0.227 0.000 0.893 12 L HN -0.231 8.107 8.230 0.179 0.000 0.432 13 I N -0.769 120.062 120.570 0.434 0.000 2.091 13 I HA -0.636 3.836 4.170 0.504 0.000 0.239 13 I C 1.790 178.115 176.117 0.347 0.000 1.061 13 I CA 4.606 66.134 61.300 0.381 0.000 1.317 13 I CB -0.687 37.420 38.000 0.177 0.000 1.031 13 I HN 0.675 9.086 8.210 0.334 0.000 0.401 14 G N -0.320 108.624 108.800 0.241 0.000 2.459 14 G HA2 -0.382 3.652 3.960 0.124 0.000 0.217 14 G HA3 -0.382 3.649 3.960 0.118 0.000 0.217 14 G C 1.460 176.485 174.900 0.208 0.000 1.183 14 G CA 2.265 47.466 45.100 0.168 0.000 0.776 14 G HN 0.345 8.646 8.290 0.208 0.114 0.552 15 I N 2.276 123.009 120.570 0.272 0.000 2.118 15 I HA -0.488 3.841 4.170 0.264 0.000 0.241 15 I C 1.803 178.138 176.117 0.363 0.000 1.070 15 I CA 2.929 64.425 61.300 0.327 0.000 1.327 15 I CB -0.939 37.295 38.000 0.391 0.000 1.034 15 I HN 0.266 8.642 8.210 0.277 0.000 0.405 16 F N 0.430 120.476 119.950 0.161 0.000 2.046 16 F HA -0.483 3.843 4.527 -0.336 0.000 0.297 16 F C 2.790 178.614 175.800 0.041 0.000 1.123 16 F CA 3.464 61.405 58.000 -0.098 0.000 1.199 16 F CB -0.010 38.927 39.000 -0.105 0.000 0.972 16 F HN -0.114 8.453 8.300 0.561 0.069 0.474 17 H N 1.384 120.522 119.070 0.114 0.000 2.387 17 H HA -0.349 4.135 4.556 -0.120 0.000 0.299 17 H C 2.494 177.740 175.328 -0.137 0.000 1.099 17 H CA 2.843 58.866 56.048 -0.042 0.000 1.315 17 H CB -0.121 29.651 29.762 0.016 0.000 1.380 17 H HN 0.491 9.043 8.280 0.453 0.000 0.513 18 K N -0.828 119.596 120.400 0.040 0.000 2.127 18 K HA -0.381 3.810 4.320 -0.214 0.000 0.208 18 K C 1.457 177.745 176.600 -0.520 0.000 1.047 18 K CA 3.085 59.218 56.287 -0.257 0.000 0.927 18 K CB -0.107 32.199 32.500 -0.322 0.000 0.716 18 K HN 0.165 8.470 8.250 0.108 0.010 0.450 19 Y N -4.311 115.951 120.300 -0.064 0.000 2.472 19 Y HA -0.051 4.455 4.550 -0.074 0.000 0.288 19 Y C 1.990 177.758 175.900 -0.220 0.000 1.154 19 Y CA 2.598 60.625 58.100 -0.122 0.000 1.238 19 Y CB 1.161 39.547 38.460 -0.123 0.000 1.287 19 Y HN -0.586 7.653 8.280 -0.034 0.020 0.524 20 S N 2.160 117.682 115.700 -0.297 0.000 2.387 20 S HA -0.396 3.817 4.470 -0.427 0.000 0.230 20 S C 2.624 177.020 174.600 -0.339 0.000 1.035 20 S CA 4.465 62.353 58.200 -0.521 0.000 1.014 20 S CB -0.527 61.915 63.200 -1.263 0.000 0.836 20 S HN 0.568 8.669 8.310 -0.348 0.000 0.466 21 G N 1.768 110.405 108.800 -0.272 0.000 2.556 21 G HA2 -0.381 3.350 3.960 -0.382 0.000 0.220 21 G HA3 -0.381 3.661 3.960 0.034 -0.062 0.220 21 G C 0.996 175.833 174.900 -0.105 0.000 1.156 21 G CA 2.170 47.157 45.100 -0.188 0.000 0.766 21 G HN 0.244 8.276 8.290 -0.197 0.140 0.583 22 K N 0.785 121.138 120.400 -0.079 0.000 2.283 22 K HA -0.196 4.101 4.320 -0.038 0.000 0.202 22 K C 1.643 178.208 176.600 -0.059 0.000 1.048 22 K CA 2.247 58.504 56.287 -0.052 0.000 0.948 22 K CB -0.072 32.410 32.500 -0.031 0.000 0.742 22 K HN -0.185 7.884 8.250 -0.086 0.129 0.458 23 E N -3.061 117.085 120.200 -0.090 0.000 2.482 23 E HA -0.062 4.252 4.350 -0.060 0.000 0.196 23 E C 1.525 178.084 176.600 -0.069 0.000 1.047 23 E CA -0.239 56.112 56.400 -0.081 0.000 0.869 23 E CB -0.150 29.485 29.700 -0.109 0.000 0.836 23 E HN -0.310 7.800 8.360 -0.127 0.173 0.520 24 G N 0.399 109.154 108.800 -0.074 0.000 4.148 24 G HA2 -0.484 3.443 3.960 -0.054 0.000 0.221 24 G HA3 -0.484 3.452 3.960 -0.040 0.000 0.221 24 G C 0.134 175.000 174.900 -0.057 0.000 1.373 24 G CA 1.172 46.238 45.100 -0.056 0.000 0.940 24 G HN 0.264 8.326 8.290 -0.088 0.175 0.610 25 D N 5.884 126.259 120.400 -0.042 0.000 2.671 25 D HA 0.115 4.754 4.640 -0.002 0.000 0.228 25 D C 0.149 176.438 176.300 -0.020 0.000 1.102 25 D CA -1.732 52.259 54.000 -0.015 0.000 1.044 25 D CB -1.522 39.278 40.800 -0.000 0.000 1.113 25 D HN -0.104 8.172 8.370 -0.043 0.068 0.480 26 K N 0.578 120.936 120.400 -0.070 0.000 2.643 26 K HA -0.149 4.167 4.320 -0.215 -0.125 0.193 26 K C 0.252 176.875 176.600 0.038 0.000 1.027 26 K CA 1.101 57.296 56.287 -0.152 0.000 1.033 26 K CB -1.407 30.900 32.500 -0.322 0.000 0.827 26 K HN -0.083 8.038 8.250 -0.086 0.077 0.500 27 H N -0.222 118.874 119.070 0.044 0.000 2.502 27 H HA -0.021 4.710 4.556 0.292 0.000 0.283 27 H C -0.821 174.708 175.328 0.334 0.000 1.015 27 H CA 1.108 57.277 56.048 0.201 0.000 1.298 27 H CB 0.993 30.811 29.762 0.093 0.000 1.411 27 H HN -0.648 7.774 8.280 0.185 -0.031 0.556 28 T N -4.632 110.028 114.554 0.176 0.000 2.916 28 T HA 0.904 5.528 4.350 0.169 -0.172 0.292 28 T C -1.291 173.382 174.700 -0.044 0.000 1.055 28 T CA -2.054 60.087 62.100 0.069 0.000 1.009 28 T CB 3.251 72.095 68.868 -0.040 0.000 1.118 28 T HN -0.178 7.965 8.240 0.100 0.158 0.497 29 L N -4.828 116.374 121.223 -0.035 0.000 2.933 29 L HA 0.595 4.873 4.340 -0.104 0.000 0.271 29 L C -2.556 174.278 176.870 -0.061 0.000 1.071 29 L CA -0.956 53.823 54.840 -0.101 0.000 0.938 29 L CB 1.875 43.804 42.059 -0.217 0.000 1.534 29 L HN 0.684 8.934 8.230 0.034 0.000 0.396 30 S N -2.141 113.513 115.700 -0.078 0.000 2.697 30 S HA 0.639 5.184 4.470 -0.068 -0.116 0.289 30 S C 0.520 175.063 174.600 -0.094 0.000 1.149 30 S CA -1.836 56.320 58.200 -0.073 0.000 0.850 30 S CB 3.244 66.410 63.200 -0.056 0.000 1.151 30 S HN 0.244 8.851 8.310 -0.089 -0.351 0.491 31 K N 2.611 122.957 120.400 -0.090 0.000 2.054 31 K HA -0.605 3.944 4.320 -0.116 -0.299 0.227 31 K C 1.532 178.081 176.600 -0.085 0.000 1.019 31 K CA 4.642 60.876 56.287 -0.088 0.000 0.978 31 K CB -0.083 32.385 32.500 -0.052 0.000 0.782 31 K HN 0.314 8.796 8.250 -0.077 -0.279 0.454 32 K N -2.628 117.733 120.400 -0.064 0.000 2.009 32 K HA -0.325 3.966 4.320 -0.048 0.000 0.210 32 K C 2.180 178.730 176.600 -0.083 0.000 1.049 32 K CA 3.061 59.313 56.287 -0.058 0.000 0.929 32 K CB -0.728 31.746 32.500 -0.043 0.000 0.714 32 K HN 0.137 8.354 8.250 -0.056 0.000 0.440 33 E N -0.692 119.452 120.200 -0.094 0.000 2.085 33 E HA -0.324 3.947 4.350 -0.132 0.000 0.194 33 E C 2.489 178.992 176.600 -0.162 0.000 0.994 33 E CA 3.362 59.688 56.400 -0.125 0.000 0.801 33 E CB -0.595 29.041 29.700 -0.108 0.000 0.743 33 E HN -0.575 7.736 8.360 -0.082 0.000 0.453 34 L N -0.621 120.512 121.223 -0.151 0.000 1.994 34 L HA -0.546 3.717 4.340 -0.128 0.000 0.208 34 L C 1.916 178.719 176.870 -0.110 0.000 1.071 34 L CA 3.832 58.565 54.840 -0.179 0.000 0.745 34 L CB -0.421 41.423 42.059 -0.359 0.000 0.892 34 L HN 0.299 8.264 8.230 -0.141 0.180 0.431 35 K N -1.380 118.971 120.400 -0.082 0.000 2.032 35 K HA -0.499 3.853 4.320 0.053 0.000 0.209 35 K C 2.474 179.044 176.600 -0.050 0.000 1.048 35 K CA 4.076 60.353 56.287 -0.016 0.000 0.927 35 K CB -0.372 32.123 32.500 -0.008 0.000 0.712 35 K HN 0.185 8.376 8.250 -0.099 0.000 0.441 36 E N -0.144 119.986 120.200 -0.116 0.000 2.033 36 E HA -0.332 3.939 4.350 -0.132 0.000 0.199 36 E C 2.273 178.692 176.600 -0.302 0.000 1.011 36 E CA 3.086 59.368 56.400 -0.198 0.000 0.815 36 E CB -0.504 29.051 29.700 -0.243 0.000 0.755 36 E HN -0.136 8.155 8.360 -0.114 0.000 0.451 37 L N -0.675 120.321 121.223 -0.379 0.000 1.951 37 L HA -0.498 3.468 4.340 -0.623 0.000 0.222 37 L C 2.062 178.900 176.870 -0.053 0.000 1.078 37 L CA 3.783 58.437 54.840 -0.309 0.000 0.778 37 L CB -0.075 41.932 42.059 -0.088 0.000 0.893 37 L HN 0.249 8.166 8.230 -0.329 0.115 0.436 38 I N -2.191 118.412 120.570 0.056 0.000 2.179 38 I HA -0.666 3.591 4.170 0.145 0.000 0.242 38 I C 1.630 177.789 176.117 0.070 0.000 1.088 38 I CA 3.668 65.042 61.300 0.122 0.000 1.357 38 I CB -0.206 37.926 38.000 0.219 0.000 1.051 38 I HN 0.030 8.274 8.210 0.057 0.000 0.409 39 Q N 0.012 119.833 119.800 0.034 0.000 2.045 39 Q HA -0.483 3.881 4.340 0.041 0.000 0.206 39 Q C 2.100 178.115 176.000 0.024 0.000 0.991 39 Q CA 3.317 59.135 55.803 0.025 0.000 0.851 39 Q CB 0.007 28.748 28.738 0.004 0.000 0.911 39 Q HN 0.117 8.399 8.270 0.020 0.000 0.418 40 K N -2.653 117.746 120.400 -0.002 0.000 2.044 40 K HA -0.226 4.120 4.320 0.042 0.000 0.204 40 K C 2.575 179.221 176.600 0.077 0.000 1.049 40 K CA 2.440 58.746 56.287 0.033 0.000 0.945 40 K CB 0.161 32.673 32.500 0.020 0.000 0.724 40 K HN -0.133 8.084 8.250 -0.054 0.000 0.440 41 E N -3.020 117.235 120.200 0.091 0.000 2.158 41 E HA -0.088 4.350 4.350 0.148 0.000 0.191 41 E C 0.891 177.561 176.600 0.117 0.000 0.982 41 E CA 1.015 57.498 56.400 0.137 0.000 0.823 41 E CB 0.707 30.522 29.700 0.191 0.000 0.766 41 E HN -0.025 8.366 8.360 0.051 0.000 0.468 42 L N 1.806 123.092 121.223 0.106 0.000 2.328 42 L HA 0.188 4.590 4.340 0.104 0.000 0.280 42 L C -0.099 176.819 176.870 0.080 0.000 1.111 42 L CA -0.863 54.038 54.840 0.102 0.000 0.909 42 L CB -0.899 41.232 42.059 0.120 0.000 1.277 42 L HN -0.061 8.123 8.230 0.097 0.104 0.433 43 T N 2.251 116.848 114.554 0.070 0.000 4.508 43 T HA -0.065 4.316 4.350 0.052 0.000 0.232 43 T C -0.402 174.325 174.700 0.045 0.000 1.027 43 T CA 0.517 62.650 62.100 0.054 0.000 0.999 43 T CB -1.613 67.286 68.868 0.050 0.000 1.402 43 T HN 0.309 8.593 8.240 0.074 0.000 1.003 44 I N 1.568 122.168 120.570 0.049 0.000 2.594 44 I HA -0.135 4.051 4.170 0.027 0.000 0.237 44 I C 1.253 177.388 176.117 0.029 0.000 1.071 44 I CA 1.500 62.823 61.300 0.039 0.000 1.427 44 I CB 0.870 38.906 38.000 0.059 0.000 1.218 44 I HN 0.195 8.366 8.210 0.058 0.074 0.444 45 G N -0.935 107.885 108.800 0.034 0.000 4.825 45 G HA2 -0.531 3.445 3.960 0.028 0.000 0.224 45 G HA3 -0.531 3.442 3.960 0.022 0.000 0.224 45 G C 0.397 175.310 174.900 0.022 0.000 1.356 45 G CA 1.101 46.216 45.100 0.026 0.000 0.966 45 G HN 0.276 8.592 8.290 0.042 0.000 0.690 46 S N 5.804 121.513 115.700 0.015 0.000 3.716 46 S HA -0.154 4.321 4.470 0.009 0.000 0.254 46 S C -0.528 174.079 174.600 0.011 0.000 1.209 46 S CA -0.585 57.620 58.200 0.009 0.000 1.026 46 S CB -0.364 62.836 63.200 0.000 0.000 1.625 46 S HN -0.103 8.163 8.310 0.013 0.052 0.500 47 K N 4.920 125.333 120.400 0.022 0.000 2.196 47 K HA -0.364 4.154 4.320 0.056 -0.164 0.254 47 K C 0.648 177.265 176.600 0.028 0.000 1.303 47 K CA 0.277 56.586 56.287 0.037 0.000 1.306 47 K CB -1.755 30.766 32.500 0.036 0.000 0.803 47 K HN 0.022 8.235 8.250 0.022 0.050 0.469 48 L N 2.050 123.281 121.223 0.014 0.000 2.010 48 L HA -0.367 3.940 4.340 -0.055 0.000 0.219 48 L C 0.986 177.848 176.870 -0.013 0.000 1.077 48 L CA 2.260 57.072 54.840 -0.046 0.000 0.773 48 L CB 0.366 42.310 42.059 -0.192 0.000 0.892 48 L HN 0.092 8.333 8.230 0.019 0.000 0.436 49 Q N -4.055 115.782 119.800 0.063 0.000 2.578 49 Q HA 0.047 4.409 4.340 0.037 0.000 0.284 49 Q C -0.254 175.810 176.000 0.106 0.000 0.960 49 Q CA -0.881 54.966 55.803 0.074 0.000 0.809 49 Q CB 2.398 31.176 28.738 0.066 0.000 1.462 49 Q HN -0.475 7.877 8.270 0.137 0.000 0.392 50 D N 4.899 125.331 120.400 0.054 0.000 2.242 50 D HA -0.467 4.183 4.640 0.015 0.000 0.190 50 D C 1.403 177.702 176.300 -0.002 0.000 1.012 50 D CA 3.738 57.750 54.000 0.021 0.000 0.875 50 D CB -0.122 40.681 40.800 0.006 0.000 0.922 50 D HN 0.384 8.778 8.370 0.040 0.000 0.448 51 A N -0.523 122.295 122.820 -0.004 0.000 1.906 51 A HA -0.556 3.670 4.320 -0.157 0.000 0.222 51 A C 1.662 179.126 177.584 -0.199 0.000 1.282 51 A CA 3.516 55.475 52.037 -0.131 0.000 0.675 51 A CB -0.761 18.119 19.000 -0.200 0.000 0.838 51 A HN 0.370 8.952 8.150 0.051 -0.401 0.469 52 E N -2.121 118.018 120.200 -0.102 0.000 2.072 52 E HA -0.294 3.921 4.350 -0.225 0.000 0.191 52 E C 2.342 178.900 176.600 -0.071 0.000 0.985 52 E CA 2.963 59.302 56.400 -0.101 0.000 0.801 52 E CB 0.041 29.772 29.700 0.052 0.000 0.750 52 E HN -0.583 7.798 8.360 0.049 0.008 0.452 53 I N -0.088 120.464 120.570 -0.029 0.000 2.142 53 I HA -0.441 3.729 4.170 -0.001 0.000 0.240 53 I C 2.051 178.147 176.117 -0.036 0.000 1.078 53 I CA 3.442 64.733 61.300 -0.016 0.000 1.343 53 I CB -0.508 37.491 38.000 -0.002 0.000 1.046 53 I HN -0.326 7.757 8.210 -0.014 0.118 0.405 54 V N 0.532 120.408 119.914 -0.063 0.000 2.332 54 V HA -0.612 3.483 4.120 -0.042 0.000 0.248 54 V C 1.856 177.884 176.094 -0.111 0.000 1.055 54 V CA 5.036 67.291 62.300 -0.075 0.000 1.038 54 V CB -0.707 31.064 31.823 -0.087 0.000 0.651 54 V HN 0.377 8.422 8.190 -0.063 0.108 0.450 55 K N -0.150 120.112 120.400 -0.230 0.000 2.009 55 K HA -0.295 3.741 4.320 -0.474 0.000 0.210 55 K C 2.516 179.121 176.600 0.009 0.000 1.049 55 K CA 3.301 59.346 56.287 -0.403 0.000 0.929 55 K CB -0.548 31.451 32.500 -0.835 0.000 0.714 55 K HN -0.011 7.981 8.250 -0.248 0.110 0.440 56 L N -1.168 120.081 121.223 0.044 0.000 2.043 56 L HA -0.543 3.928 4.340 0.218 0.000 0.212 56 L C 2.053 178.984 176.870 0.102 0.000 1.075 56 L CA 3.460 58.373 54.840 0.122 0.000 0.752 56 L CB -0.324 41.774 42.059 0.065 0.000 0.891 56 L HN 0.151 8.358 8.230 -0.038 0.000 0.432 57 M N -1.913 117.720 119.600 0.055 0.000 2.062 57 M HA -0.380 4.126 4.480 0.043 0.000 0.259 57 M C 2.192 178.533 176.300 0.069 0.000 1.076 57 M CA 0.915 56.243 55.300 0.046 0.000 1.122 57 M CB -1.760 30.852 32.600 0.020 0.000 1.312 57 M HN 0.179 8.484 8.290 0.025 0.000 0.412 58 D N 0.118 120.561 120.400 0.072 0.000 2.157 58 D HA -0.456 4.220 4.640 0.059 0.000 0.191 58 D C 1.812 178.205 176.300 0.156 0.000 1.004 58 D CA 3.816 57.873 54.000 0.095 0.000 0.854 58 D CB -0.035 40.810 40.800 0.074 0.000 0.936 58 D HN 0.200 8.487 8.370 0.038 0.105 0.446 59 D N -0.662 119.898 120.400 0.266 0.000 2.191 59 D HA -0.399 4.334 4.640 0.156 0.000 0.190 59 D C 2.208 178.543 176.300 0.057 0.000 1.007 59 D CA 3.332 57.436 54.000 0.173 0.000 0.865 59 D CB 0.027 40.919 40.800 0.153 0.000 0.929 59 D HN -0.070 8.495 8.370 0.335 0.007 0.447 60 L N -2.019 119.237 121.223 0.054 0.000 1.970 60 L HA -0.351 3.995 4.340 0.010 0.000 0.212 60 L C 1.853 178.736 176.870 0.022 0.000 1.071 60 L CA 4.663 59.518 54.840 0.025 0.000 0.751 60 L CB -0.541 41.533 42.059 0.024 0.000 0.889 60 L HN -0.093 8.069 8.230 0.074 0.112 0.432 61 D N -2.531 117.887 120.400 0.031 0.000 2.117 61 D HA -0.332 4.317 4.640 0.016 0.000 0.197 61 D C 2.223 178.538 176.300 0.024 0.000 0.987 61 D CA 3.637 57.651 54.000 0.024 0.000 0.829 61 D CB -0.117 40.698 40.800 0.025 0.000 0.961 61 D HN -0.479 7.916 8.370 0.041 0.000 0.460 62 R N -1.374 119.149 120.500 0.038 0.000 2.070 62 R HA -0.397 3.962 4.340 0.032 0.000 0.233 62 R C 2.646 178.953 176.300 0.010 0.000 1.137 62 R CA 3.258 59.379 56.100 0.035 0.000 0.945 62 R CB 0.119 30.460 30.300 0.069 0.000 0.845 62 R HN 0.125 8.321 8.270 0.055 0.107 0.430 63 N N -2.761 115.938 118.700 -0.003 0.000 2.109 63 N HA -0.217 4.592 4.740 -0.022 -0.082 0.188 63 N C 1.141 176.644 175.510 -0.011 0.000 1.034 63 N CA 2.872 55.911 53.050 -0.019 0.000 0.846 63 N CB 0.883 39.348 38.487 -0.036 0.000 1.010 63 N HN -0.128 8.253 8.380 0.002 0.000 0.425 64 K N -4.641 115.756 120.400 -0.005 0.000 11.088 64 K HA -0.440 3.880 4.320 -0.001 0.000 0.518 64 K C -0.917 175.677 176.600 -0.009 0.000 0.411 64 K CA 3.258 59.542 56.287 -0.004 0.000 1.873 64 K CB -1.121 31.378 32.500 -0.002 0.000 0.794 64 K HN 0.525 8.669 8.250 -0.002 0.105 1.246 65 D N -1.118 119.276 120.400 -0.011 0.000 2.996 65 D HA 0.282 4.911 4.640 -0.017 0.000 0.343 65 D C -1.558 174.732 176.300 -0.016 0.000 1.574 65 D CA 0.067 54.058 54.000 -0.014 0.000 0.773 65 D CB 1.205 41.998 40.800 -0.011 0.000 1.241 65 D HN -0.048 8.284 8.370 -0.010 0.032 0.469 66 Q N -0.589 119.200 119.800 -0.019 0.000 2.353 66 Q HA 0.228 4.556 4.340 -0.019 0.000 0.268 66 Q C -1.024 174.960 176.000 -0.027 0.000 1.045 66 Q CA -1.053 54.738 55.803 -0.020 0.000 0.811 66 Q CB 3.138 31.867 28.738 -0.015 0.000 1.305 66 Q HN -0.021 8.107 8.270 -0.019 0.130 0.447 67 E N 2.331 122.513 120.200 -0.029 0.000 2.408 67 E HA -0.180 4.228 4.350 -0.037 -0.081 0.259 67 E C -0.380 176.203 176.600 -0.027 0.000 1.110 67 E CA 0.719 57.100 56.400 -0.033 0.000 0.929 67 E CB 0.680 30.358 29.700 -0.037 0.000 0.971 67 E HN 0.108 8.451 8.360 -0.028 0.000 0.438 68 V N -3.459 116.447 119.914 -0.014 0.000 2.715 68 V HA 0.458 4.709 4.120 -0.005 -0.135 0.310 68 V C -1.046 175.080 176.094 0.053 0.000 1.054 68 V CA -2.812 59.494 62.300 0.010 0.000 0.928 68 V CB 3.375 35.205 31.823 0.012 0.000 1.007 68 V HN 0.839 9.022 8.190 -0.011 0.000 0.437 69 N N 3.774 122.491 118.700 0.029 0.000 2.405 69 N HA 0.350 5.265 4.740 0.041 -0.150 0.269 69 N C 0.547 176.181 175.510 0.207 0.000 1.249 69 N CA -1.314 51.758 53.050 0.036 0.000 0.974 69 N CB 1.993 40.361 38.487 -0.199 0.000 1.204 69 N HN 0.437 9.240 8.380 0.006 -0.419 0.565 70 F N 1.137 121.123 119.950 0.060 0.000 2.027 70 F HA -0.450 3.368 4.527 -1.182 0.000 0.297 70 F C 1.308 177.056 175.800 -0.088 0.000 1.129 70 F CA 4.973 62.753 58.000 -0.367 0.000 1.195 70 F CB 0.322 39.141 39.000 -0.301 0.000 0.960 70 F HN -0.034 8.594 8.300 0.546 0.000 0.485 71 Q N -1.778 118.009 119.800 -0.022 0.000 2.135 71 Q HA -0.419 3.696 4.340 -0.375 0.000 0.204 71 Q C 2.447 178.368 176.000 -0.131 0.000 0.981 71 Q CA 3.409 59.122 55.803 -0.149 0.000 0.856 71 Q CB -0.588 28.158 28.738 0.014 0.000 0.902 71 Q HN 0.407 8.868 8.270 0.248 -0.042 0.425 72 E N 0.464 120.646 120.200 -0.030 0.000 2.077 72 E HA -0.319 4.025 4.350 -0.011 0.000 0.193 72 E C 2.439 179.051 176.600 0.020 0.000 0.989 72 E CA 2.913 59.313 56.400 0.000 0.000 0.800 72 E CB -0.094 29.622 29.700 0.026 0.000 0.746 72 E HN -0.004 8.736 8.360 0.017 -0.370 0.452 73 Y N 1.356 121.586 120.300 -0.117 0.000 2.128 73 Y HA -0.475 4.050 4.550 -0.042 0.000 0.284 73 Y C 1.474 177.296 175.900 -0.130 0.000 1.154 73 Y CA 3.513 61.558 58.100 -0.093 0.000 1.149 73 Y CB -0.120 38.325 38.460 -0.024 0.000 0.976 73 Y HN 0.242 8.523 8.280 0.125 0.074 0.505 74 I N -2.296 117.910 120.570 -0.607 0.000 2.335 74 I HA -0.497 3.149 4.170 -0.874 0.000 0.251 74 I C 2.298 178.214 176.117 -0.335 0.000 1.129 74 I CA 2.898 63.807 61.300 -0.651 0.000 1.402 74 I CB -1.784 35.828 38.000 -0.647 0.000 1.069 74 I HN 0.588 8.348 8.210 -0.473 0.166 0.424 75 T N 3.334 117.775 114.554 -0.189 0.000 2.777 75 T HA -0.336 3.947 4.350 -0.113 0.000 0.266 75 T C 1.615 176.293 174.700 -0.036 0.000 1.040 75 T CA 5.045 67.091 62.100 -0.091 0.000 1.141 75 T CB -0.468 68.377 68.868 -0.038 0.000 0.868 75 T HN 0.250 8.163 8.240 -0.176 0.222 0.444 76 F N 3.737 123.579 119.950 -0.180 0.000 2.069 76 F HA -0.427 4.027 4.527 -0.120 0.000 0.298 76 F C 1.337 177.007 175.800 -0.216 0.000 1.113 76 F CA 4.387 62.294 58.000 -0.156 0.000 1.214 76 F CB -0.056 38.891 39.000 -0.088 0.000 0.978 76 F HN 0.051 8.323 8.300 0.102 0.090 0.474 77 L N -2.930 118.218 121.223 -0.125 0.000 2.017 77 L HA -0.489 3.714 4.340 -0.229 0.000 0.208 77 L C 2.311 179.038 176.870 -0.239 0.000 1.073 77 L CA 3.098 57.795 54.840 -0.239 0.000 0.745 77 L CB -0.785 41.071 42.059 -0.338 0.000 0.894 77 L HN 0.369 8.499 8.230 -0.168 0.000 0.432 78 G N -2.136 106.539 108.800 -0.208 0.000 2.422 78 G HA2 -0.387 3.487 3.960 -0.143 0.000 0.218 78 G HA3 -0.387 3.486 3.960 -0.144 0.000 0.218 78 G C 0.664 175.466 174.900 -0.163 0.000 1.146 78 G CA 2.034 47.037 45.100 -0.162 0.000 0.769 78 G HN 0.440 8.481 8.290 -0.220 0.117 0.547 79 A N 2.635 125.343 122.820 -0.186 0.000 1.873 79 A HA -0.176 4.054 4.320 -0.149 0.000 0.215 79 A C 1.541 178.953 177.584 -0.287 0.000 1.186 79 A CA 2.814 54.730 52.037 -0.201 0.000 0.616 79 A CB -0.728 18.154 19.000 -0.195 0.000 0.823 79 A HN 0.301 8.235 8.150 -0.176 0.110 0.442 80 L N -0.463 120.508 121.223 -0.420 0.000 1.990 80 L HA -0.493 3.478 4.340 -0.614 0.000 0.213 80 L C 1.324 177.834 176.870 -0.599 0.000 1.072 80 L CA 3.676 58.150 54.840 -0.610 0.000 0.755 80 L CB -0.380 41.266 42.059 -0.687 0.000 0.889 80 L HN -0.030 7.947 8.230 -0.422 0.000 0.432 81 A N -0.746 121.863 122.820 -0.352 0.000 1.859 81 A HA -0.387 4.118 4.320 0.045 -0.159 0.217 81 A C 2.261 179.828 177.584 -0.028 0.000 1.198 81 A CA 2.816 54.794 52.037 -0.098 0.000 0.629 81 A CB -0.647 18.319 19.000 -0.057 0.000 0.830 81 A HN 0.319 8.171 8.150 -0.316 0.108 0.446 82 M N -0.763 118.790 119.600 -0.078 0.000 2.088 82 M HA -0.489 3.977 4.480 -0.023 0.000 0.256 82 M C 2.149 178.433 176.300 -0.027 0.000 1.071 82 M CA 3.984 59.255 55.300 -0.048 0.000 1.097 82 M CB 0.234 32.792 32.600 -0.069 0.000 1.315 82 M HN -0.093 8.012 8.290 -0.119 0.114 0.406 83 I N -2.969 117.559 120.570 -0.069 0.000 2.202 83 I HA -0.520 3.635 4.170 -0.024 0.000 0.242 83 I C 2.040 178.201 176.117 0.073 0.000 1.091 83 I CA 3.775 65.053 61.300 -0.036 0.000 1.368 83 I CB 0.142 38.083 38.000 -0.098 0.000 1.058 83 I HN 0.060 8.186 8.210 -0.141 0.000 0.410 84 Y N -3.378 116.886 120.300 -0.061 0.000 2.397 84 Y HA -0.098 4.426 4.550 -0.043 0.000 0.292 84 Y C 0.942 176.819 175.900 -0.039 0.000 1.115 84 Y CA -1.562 56.509 58.100 -0.048 0.000 1.208 84 Y CB -0.937 37.493 38.460 -0.049 0.000 1.046 84 Y HN 0.041 8.357 8.280 0.059 0.000 0.552 85 N N 3.406 122.275 118.700 0.282 0.000 3.103 85 N HA -0.025 4.738 4.740 0.038 0.000 0.305 85 N C 0.165 175.710 175.510 0.057 0.000 1.232 85 N CA 0.402 53.517 53.050 0.108 0.000 1.190 85 N CB -1.607 36.946 38.487 0.111 0.000 1.461 85 N HN 0.216 8.707 8.380 0.364 0.108 0.538 86 E N 3.138 123.361 120.200 0.039 0.000 2.200 86 E HA -0.522 3.842 4.350 0.025 0.000 0.211 86 E C 1.312 177.918 176.600 0.010 0.000 1.048 86 E CA 3.661 60.073 56.400 0.020 0.000 0.851 86 E CB -1.097 28.609 29.700 0.009 0.000 0.747 86 E HN 0.131 8.443 8.360 0.039 0.071 0.462 87 A N 0.069 122.893 122.820 0.007 0.000 1.940 87 A HA -0.306 4.074 4.320 -0.000 -0.061 0.221 87 A C 2.006 179.591 177.584 0.002 0.000 1.190 87 A CA 2.519 54.557 52.037 0.003 0.000 0.647 87 A CB -0.905 18.096 19.000 0.002 0.000 0.821 87 A HN -0.002 8.135 8.150 0.006 0.016 0.457 88 L N -4.521 116.705 121.223 0.005 0.000 2.191 88 L HA -0.347 3.991 4.340 -0.002 0.000 0.212 88 L C 2.148 179.015 176.870 -0.005 0.000 1.103 88 L CA 2.102 56.942 54.840 -0.001 0.000 0.769 88 L CB -0.161 41.898 42.059 -0.001 0.000 0.908 88 L HN 0.023 8.138 8.230 0.013 0.123 0.438 89 K N -3.256 117.142 120.400 -0.003 0.000 2.099 89 K HA 0.002 4.316 4.320 -0.009 0.000 0.203 89 K C 0.573 177.170 176.600 -0.005 0.000 1.047 89 K CA 0.670 56.953 56.287 -0.006 0.000 0.963 89 K CB 1.379 33.876 32.500 -0.006 0.000 0.759 89 K HN 0.017 8.114 8.250 0.001 0.153 0.451 90 G N 0.000 108.798 108.800 -0.003 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 90 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 90 G HN 0.000 8.180 8.290 -0.001 0.110 0.925