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 2hb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.620 120.431 119.800 0.019 0.000 2.333 2 Q HA 0.669 5.008 4.340 -0.002 0.000 0.268 2 Q C -1.177 174.839 176.000 0.028 0.000 1.007 2 Q CA -0.601 55.214 55.803 0.021 0.000 0.810 2 Q CB 1.052 29.808 28.738 0.030 0.000 1.264 2 Q HN 0.361 nan 8.270 nan 0.000 0.452 3 I N 3.873 124.455 120.570 0.021 0.000 2.355 3 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 3 I C 0.507 176.641 176.117 0.028 0.000 0.999 3 I CA -0.662 60.654 61.300 0.026 0.000 1.163 3 I CB 1.738 39.744 38.000 0.010 0.000 1.316 3 I HN 0.650 nan 8.210 nan 0.000 0.454 4 T N 3.418 118.010 114.554 0.063 0.000 2.788 4 T HA 0.509 4.858 4.350 -0.002 0.000 0.280 4 T C 0.396 175.104 174.700 0.012 0.000 0.984 4 T CA -0.501 61.633 62.100 0.056 0.000 0.972 4 T CB 1.377 70.384 68.868 0.231 0.000 1.039 4 T HN 0.504 nan 8.240 nan 0.000 0.530 5 L N -0.540 120.597 121.223 -0.143 0.000 3.229 5 L HA 0.336 4.675 4.340 -0.002 0.000 0.286 5 L C 0.933 177.709 176.870 -0.157 0.000 1.239 5 L CA -0.560 54.186 54.840 -0.155 0.000 1.035 5 L CB 0.004 41.942 42.059 -0.202 0.000 1.408 5 L HN 0.760 nan 8.230 nan 0.000 0.593 6 W N 0.763 122.054 121.300 -0.014 0.000 2.421 6 W HA -0.027 4.632 4.660 -0.003 0.000 0.270 6 W C 1.311 177.822 176.519 -0.013 0.000 1.233 6 W CA 0.526 57.862 57.345 -0.014 0.000 1.226 6 W CB 0.191 29.644 29.460 -0.011 0.000 1.121 6 W HN -0.043 nan 8.180 nan 0.000 0.579 7 K N 0.334 120.842 120.400 0.180 0.000 2.395 7 K HA 0.353 4.672 4.320 -0.002 0.000 0.247 7 K C -0.168 176.464 176.600 0.052 0.000 0.973 7 K CA -0.933 55.416 56.287 0.104 0.000 0.828 7 K CB 1.397 33.958 32.500 0.102 0.000 1.272 7 K HN -0.271 nan 8.250 nan 0.000 0.439 8 R N 2.249 122.768 120.500 0.031 0.000 2.538 8 R HA 0.061 4.400 4.340 -0.002 0.000 0.282 8 R C -1.993 174.315 176.300 0.014 0.000 1.009 8 R CA -1.150 54.957 56.100 0.012 0.000 1.063 8 R CB -0.070 30.234 30.300 0.006 0.000 0.945 8 R HN 0.282 nan 8.270 nan 0.000 0.414 9 P HA 0.081 nan 4.420 nan 0.000 0.238 9 P C -0.738 176.564 177.300 0.003 0.000 1.794 9 P CA 0.111 63.214 63.100 0.005 0.000 1.088 9 P CB 0.201 31.898 31.700 -0.005 0.000 1.923 10 L N 3.394 124.621 121.223 0.007 0.000 2.265 10 L HA 0.376 4.715 4.340 -0.002 0.000 0.288 10 L C 0.927 177.802 176.870 0.008 0.000 1.058 10 L CA -0.830 54.013 54.840 0.005 0.000 0.809 10 L CB 1.334 43.397 42.059 0.007 0.000 1.179 10 L HN 0.114 nan 8.230 nan 0.000 0.429 11 V N -0.261 119.657 119.914 0.005 0.000 3.019 11 V HA 0.576 4.694 4.120 -0.002 0.000 0.317 11 V C 0.189 176.288 176.094 0.008 0.000 1.094 11 V CA -0.687 61.618 62.300 0.008 0.000 1.000 11 V CB 1.733 33.560 31.823 0.007 0.000 1.060 11 V HN 0.618 nan 8.190 nan 0.000 0.443 12 T N 4.728 119.290 114.554 0.012 0.000 2.794 12 T HA 0.555 4.904 4.350 -0.002 0.000 0.296 12 T C 0.090 174.798 174.700 0.013 0.000 0.949 12 T CA 0.069 62.175 62.100 0.010 0.000 1.101 12 T CB 0.197 69.072 68.868 0.011 0.000 0.905 12 T HN 0.857 nan 8.240 nan 0.000 0.516 13 I N 0.227 120.802 120.570 0.007 0.000 2.750 13 I HA 0.739 4.908 4.170 -0.002 0.000 0.308 13 I C -0.482 175.636 176.117 0.002 0.000 1.016 13 I CA -1.236 60.069 61.300 0.008 0.000 1.098 13 I CB 1.967 39.969 38.000 0.004 0.000 1.279 13 I HN 0.385 nan 8.210 nan 0.000 0.454 14 K N 5.736 126.138 120.400 0.003 0.000 2.394 14 K HA 0.656 4.975 4.320 -0.002 0.000 0.260 14 K C -1.661 174.933 176.600 -0.010 0.000 0.967 14 K CA -0.638 55.647 56.287 -0.004 0.000 0.855 14 K CB 1.726 34.226 32.500 -0.000 0.000 1.101 14 K HN 0.811 nan 8.250 nan 0.000 0.433 15 I N 3.155 123.713 120.570 -0.020 0.000 2.586 15 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 15 I C -0.031 176.060 176.117 -0.044 0.000 1.147 15 I CA 0.013 61.294 61.300 -0.032 0.000 1.047 15 I CB 1.574 39.552 38.000 -0.038 0.000 1.244 15 I HN 0.863 nan 8.210 nan 0.000 0.429 16 G N 4.942 113.715 108.800 -0.045 0.000 2.314 16 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.292 16 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.292 16 G C 0.972 175.848 174.900 -0.039 0.000 1.059 16 G CA 0.574 45.642 45.100 -0.053 0.000 0.982 16 G HN 2.009 nan 8.290 nan 0.000 0.505 17 G N -1.537 107.247 108.800 -0.027 0.000 2.383 17 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.229 17 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.229 17 G C 0.433 175.322 174.900 -0.018 0.000 1.089 17 G CA 0.997 46.085 45.100 -0.020 0.000 0.640 17 G HN 1.297 nan 8.290 nan 0.000 0.510 18 Q N 0.370 120.156 119.800 -0.023 0.000 2.230 18 Q HA 0.710 5.049 4.340 -0.002 0.000 0.253 18 Q C 0.032 176.022 176.000 -0.017 0.000 0.919 18 Q CA -0.633 55.157 55.803 -0.021 0.000 0.908 18 Q CB 1.896 30.618 28.738 -0.027 0.000 1.245 18 Q HN 0.423 nan 8.270 nan 0.000 0.437 19 L N 2.127 123.342 121.223 -0.012 0.000 2.326 19 L HA 0.468 4.807 4.340 -0.002 0.000 0.278 19 L C -0.272 176.592 176.870 -0.010 0.000 1.092 19 L CA -0.275 54.560 54.840 -0.009 0.000 0.810 19 L CB 0.643 42.699 42.059 -0.005 0.000 1.153 19 L HN 0.440 nan 8.230 nan 0.000 0.439 20 K N 1.445 121.840 120.400 -0.008 0.000 2.532 20 K HA 0.400 4.719 4.320 -0.002 0.000 0.265 20 K C -1.335 175.262 176.600 -0.005 0.000 0.948 20 K CA -0.719 55.562 56.287 -0.010 0.000 0.842 20 K CB 2.338 34.829 32.500 -0.014 0.000 1.392 20 K HN 0.385 nan 8.250 nan 0.000 0.436 21 E N 0.723 120.920 120.200 -0.005 0.000 2.191 21 E HA 0.759 5.108 4.350 -0.002 0.000 0.278 21 E C -1.517 175.081 176.600 -0.004 0.000 0.972 21 E CA -0.578 55.821 56.400 -0.002 0.000 0.804 21 E CB 1.438 31.137 29.700 -0.001 0.000 1.110 21 E HN 0.568 nan 8.360 nan 0.000 0.394 22 A N 3.564 126.383 122.820 -0.002 0.000 2.515 22 A HA 0.503 4.822 4.320 -0.002 0.000 0.298 22 A C -1.659 175.923 177.584 -0.003 0.000 1.059 22 A CA -0.802 51.232 52.037 -0.004 0.000 0.698 22 A CB 1.060 20.057 19.000 -0.004 0.000 1.289 22 A HN 0.600 nan 8.150 nan 0.000 0.404 23 L N 2.248 123.468 121.223 -0.005 0.000 2.369 23 L HA 0.358 4.697 4.340 -0.002 0.000 0.279 23 L C -0.346 176.519 176.870 -0.008 0.000 1.108 23 L CA 0.010 54.846 54.840 -0.007 0.000 0.852 23 L CB 0.135 42.188 42.059 -0.008 0.000 1.169 23 L HN 0.573 nan 8.230 nan 0.000 0.452 24 L N 5.441 126.658 121.223 -0.010 0.000 2.536 24 L HA 0.164 4.502 4.340 -0.002 0.000 0.282 24 L C -0.210 176.651 176.870 -0.014 0.000 1.147 24 L CA 0.144 54.977 54.840 -0.013 0.000 0.936 24 L CB -0.251 41.798 42.059 -0.017 0.000 1.279 24 L HN 0.604 nan 8.230 nan 0.000 0.461 25 D N 2.236 122.628 120.400 -0.012 0.000 2.446 25 D HA 0.085 4.723 4.640 -0.002 0.000 0.251 25 D C 1.196 177.489 176.300 -0.011 0.000 1.137 25 D CA -0.393 53.599 54.000 -0.014 0.000 0.890 25 D CB 1.401 42.193 40.800 -0.012 0.000 1.071 25 D HN 0.522 nan 8.370 nan 0.000 0.528 26 T N -0.315 114.231 114.554 -0.013 0.000 3.113 26 T HA 0.068 4.417 4.350 -0.002 0.000 0.263 26 T C 1.598 176.294 174.700 -0.007 0.000 1.143 26 T CA 0.555 62.651 62.100 -0.008 0.000 1.090 26 T CB 0.121 68.986 68.868 -0.006 0.000 0.922 26 T HN 0.274 nan 8.240 nan 0.000 0.521 27 G N 0.458 109.251 108.800 -0.011 0.000 2.985 27 G HA2 0.516 4.474 3.960 -0.002 0.000 0.209 27 G HA3 0.516 4.474 3.960 -0.002 0.000 0.209 27 G C 0.418 175.314 174.900 -0.007 0.000 1.165 27 G CA 0.008 45.102 45.100 -0.011 0.000 0.776 27 G HN 0.796 nan 8.290 nan 0.000 0.541 28 A N 0.332 123.149 122.820 -0.005 0.000 2.288 28 A HA 0.547 4.866 4.320 -0.002 0.000 0.320 28 A C 0.629 178.216 177.584 0.005 0.000 1.217 28 A CA -0.492 51.544 52.037 -0.002 0.000 0.840 28 A CB 0.966 19.965 19.000 -0.003 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.826 121.232 120.400 0.009 0.000 2.144 29 D HA -0.030 4.609 4.640 -0.002 0.000 0.200 29 D C -0.065 176.246 176.300 0.017 0.000 0.978 29 D CA 1.567 55.576 54.000 0.014 0.000 0.833 29 D CB 0.266 41.078 40.800 0.019 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -0.816 119.595 120.400 0.018 0.000 2.477 30 D HA 0.281 4.920 4.640 -0.002 0.000 0.234 30 D C -0.482 175.830 176.300 0.020 0.000 1.048 30 D CA -0.350 53.664 54.000 0.024 0.000 0.959 30 D CB 1.791 42.610 40.800 0.032 0.000 1.408 30 D HN -0.279 nan 8.370 nan 0.000 0.496 31 T N 0.503 115.072 114.554 0.025 0.000 2.767 31 T HA 0.441 4.790 4.350 -0.002 0.000 0.284 31 T C -0.516 174.199 174.700 0.025 0.000 0.973 31 T CA -0.497 61.615 62.100 0.021 0.000 0.996 31 T CB 1.197 70.078 68.868 0.022 0.000 0.927 31 T HN 0.098 nan 8.240 nan 0.000 0.456 32 V N 6.106 126.029 119.914 0.015 0.000 2.638 32 V HA 0.681 4.800 4.120 -0.002 0.000 0.306 32 V C -1.447 174.649 176.094 0.004 0.000 1.052 32 V CA -0.785 61.524 62.300 0.015 0.000 0.885 32 V CB 1.386 33.216 31.823 0.012 0.000 0.999 32 V HN 0.766 nan 8.190 nan 0.000 0.424 33 L N 5.801 127.025 121.223 0.002 0.000 2.386 33 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 33 L C 0.311 177.171 176.870 -0.016 0.000 0.993 33 L CA -0.720 54.113 54.840 -0.010 0.000 0.819 33 L CB 2.106 44.154 42.059 -0.019 0.000 1.294 33 L HN 0.843 nan 8.230 nan 0.000 0.414 34 E N 1.897 122.085 120.200 -0.020 0.000 2.492 34 E HA -0.126 4.222 4.350 -0.002 0.000 0.266 34 E C -0.347 176.233 176.600 -0.034 0.000 1.187 34 E CA -0.420 55.965 56.400 -0.024 0.000 1.036 34 E CB 0.693 30.380 29.700 -0.022 0.000 0.994 34 E HN 0.452 nan 8.360 nan 0.000 0.468 35 E N 1.167 121.346 120.200 -0.035 0.000 2.558 35 E HA 0.028 4.377 4.350 -0.002 0.000 0.255 35 E C -0.258 176.311 176.600 -0.052 0.000 0.968 35 E CA 0.794 57.167 56.400 -0.045 0.000 0.939 35 E CB 0.049 29.725 29.700 -0.040 0.000 0.921 35 E HN 0.503 nan 8.360 nan 0.000 0.477 36 M N 1.958 121.515 119.600 -0.071 0.000 2.682 36 M HA 0.506 4.985 4.480 -0.002 0.000 0.272 36 M C -1.282 174.950 176.300 -0.114 0.000 1.232 36 M CA -1.055 54.194 55.300 -0.086 0.000 0.849 36 M CB 1.517 34.059 32.600 -0.097 0.000 1.695 36 M HN -0.026 nan 8.290 nan 0.000 0.481 37 N N 2.209 120.847 118.700 -0.104 0.000 2.420 37 N HA 0.619 5.358 4.740 -0.002 0.000 0.249 37 N C -1.495 173.909 175.510 -0.178 0.000 1.033 37 N CA -0.029 52.962 53.050 -0.099 0.000 0.944 37 N CB 0.744 39.202 38.487 -0.049 0.000 1.113 37 N HN 0.566 nan 8.380 nan 0.000 0.502 38 L N 3.365 124.399 121.223 -0.315 0.000 2.333 38 L HA 0.530 4.869 4.340 -0.002 0.000 0.269 38 L C -0.962 175.817 176.870 -0.151 0.000 1.010 38 L CA -1.577 53.009 54.840 -0.424 0.000 0.818 38 L CB 1.799 43.278 42.059 -0.967 0.000 1.306 38 L HN 0.291 nan 8.230 nan 0.000 0.430 39 P HA -0.040 nan 4.420 nan 0.000 0.203 39 P C 0.854 178.307 177.300 0.256 0.000 1.202 39 P CA 0.673 63.828 63.100 0.091 0.000 0.917 39 P CB 0.012 31.746 31.700 0.058 0.000 0.750 40 G N 0.075 109.035 108.800 0.267 0.000 2.679 40 G HA2 0.042 4.000 3.960 -0.002 0.000 0.158 40 G HA3 0.042 4.000 3.960 -0.002 0.000 0.158 40 G C 0.126 175.208 174.900 0.302 0.000 1.702 40 G CA -0.097 45.149 45.100 0.243 0.000 1.041 40 G HN 0.194 nan 8.290 nan 0.000 0.507 41 R N -0.032 120.578 120.500 0.183 0.000 2.459 41 R HA 0.433 4.772 4.340 -0.002 0.000 0.281 41 R C -0.297 176.012 176.300 0.016 0.000 1.050 41 R CA -0.305 55.810 56.100 0.025 0.000 1.055 41 R CB 1.028 31.295 30.300 -0.055 0.000 1.045 41 R HN 0.673 nan 8.270 nan 0.000 0.495 42 W N 1.405 122.545 121.300 -0.266 0.000 3.029 42 W HA 0.537 5.193 4.660 -0.007 0.000 0.339 42 W C -1.361 175.009 176.519 -0.249 0.000 1.198 42 W CA -1.107 55.964 57.345 -0.456 0.000 1.148 42 W CB 0.694 29.562 29.460 -0.986 0.000 1.451 42 W HN 0.470 nan 8.180 nan 0.000 0.564 43 K N 1.266 121.715 120.400 0.082 0.000 2.385 43 K HA 0.608 4.927 4.320 -0.002 0.000 0.248 43 K C -2.818 173.939 176.600 0.261 0.000 0.955 43 K CA -1.945 54.394 56.287 0.087 0.000 0.816 43 K CB 2.346 34.842 32.500 -0.007 0.000 1.250 43 K HN -0.011 nan 8.250 nan 0.000 0.434 44 P HA 0.094 nan 4.420 nan 0.000 0.275 44 P C -1.271 176.089 177.300 0.101 0.000 1.227 44 P CA -0.152 63.065 63.100 0.196 0.000 0.781 44 P CB 0.888 32.702 31.700 0.189 0.000 0.906 45 K N 2.676 123.125 120.400 0.081 0.000 2.469 45 K HA 0.498 4.817 4.320 -0.002 0.000 0.254 45 K C -0.812 175.832 176.600 0.074 0.000 0.939 45 K CA -0.839 55.487 56.287 0.066 0.000 0.812 45 K CB 1.334 33.872 32.500 0.063 0.000 1.301 45 K HN 0.253 nan 8.250 nan 0.000 0.433 46 M N 5.140 124.787 119.600 0.080 0.000 2.264 46 M HA 0.420 4.899 4.480 -0.002 0.000 0.352 46 M C -0.041 176.389 176.300 0.216 0.000 1.173 46 M CA -0.663 54.719 55.300 0.137 0.000 1.075 46 M CB 0.290 32.944 32.600 0.090 0.000 1.621 46 M HN 0.675 nan 8.290 nan 0.000 0.457 47 I N -1.032 119.692 120.570 0.255 0.000 2.994 47 I HA 0.921 5.090 4.170 -0.002 0.000 0.306 47 I C -0.026 176.112 176.117 0.034 0.000 1.195 47 I CA -0.965 60.457 61.300 0.203 0.000 1.001 47 I CB 2.228 40.281 38.000 0.088 0.000 1.244 47 I HN 0.615 nan 8.210 nan 0.000 0.437 48 G N 1.072 109.754 108.800 -0.197 0.000 2.448 48 G HA2 0.686 4.644 3.960 -0.002 0.000 0.285 48 G HA3 0.686 4.644 3.960 -0.002 0.000 0.285 48 G C -0.383 174.324 174.900 -0.321 0.000 1.176 48 G CA -0.176 44.546 45.100 -0.630 0.000 0.852 48 G HN 1.163 nan 8.290 nan 0.000 0.530 49 G N -0.287 108.318 108.800 -0.325 0.000 2.749 49 G HA2 0.407 4.366 3.960 -0.002 0.000 0.300 49 G HA3 0.407 4.366 3.960 -0.002 0.000 0.300 49 G C 0.559 175.361 174.900 -0.163 0.000 1.352 49 G CA -0.309 44.683 45.100 -0.180 0.000 0.789 49 G HN 0.712 nan 8.290 nan 0.000 0.509 50 I N 0.442 120.951 120.570 -0.102 0.000 2.454 50 I HA 0.057 4.226 4.170 -0.002 0.000 0.254 50 I C 2.293 178.370 176.117 -0.067 0.000 1.156 50 I CA 2.330 63.584 61.300 -0.078 0.000 1.433 50 I CB -0.045 37.924 38.000 -0.051 0.000 1.082 50 I HN 0.492 nan 8.210 nan 0.000 0.432 51 G N -0.318 108.443 108.800 -0.064 0.000 2.623 51 G HA2 0.424 4.383 3.960 -0.002 0.000 0.214 51 G HA3 0.424 4.383 3.960 -0.002 0.000 0.214 51 G C 0.824 175.704 174.900 -0.034 0.000 1.138 51 G CA 0.479 45.557 45.100 -0.038 0.000 0.794 51 G HN 0.848 nan 8.290 nan 0.000 0.535 52 G N -1.135 107.614 108.800 -0.084 0.000 2.318 52 G HA2 0.079 4.038 3.960 -0.002 0.000 0.367 52 G HA3 0.079 4.038 3.960 -0.002 0.000 0.367 52 G C -0.940 173.854 174.900 -0.176 0.000 1.260 52 G CA -1.024 44.036 45.100 -0.066 0.000 1.055 52 G HN 0.196 nan 8.290 nan 0.000 0.484 53 F N 1.099 121.051 119.950 0.003 0.000 2.411 53 F HA 0.597 5.123 4.527 -0.003 0.000 0.350 53 F C 1.259 177.061 175.800 0.003 0.000 1.114 53 F CA -0.291 57.711 58.000 0.004 0.000 1.135 53 F CB 1.174 40.177 39.000 0.005 0.000 1.120 53 F HN 0.548 nan 8.300 nan 0.000 0.495 54 I N 0.656 121.298 120.570 0.119 0.000 2.428 54 I HA 0.449 4.618 4.170 -0.002 0.000 0.296 54 I C -0.351 175.822 176.117 0.093 0.000 0.985 54 I CA -0.910 60.438 61.300 0.080 0.000 1.260 54 I CB 1.320 39.336 38.000 0.027 0.000 1.389 54 I HN 0.467 nan 8.210 nan 0.000 0.484 55 K N 5.418 125.858 120.400 0.067 0.000 2.276 55 K HA 0.567 4.886 4.320 -0.002 0.000 0.283 55 K C -0.683 175.934 176.600 0.028 0.000 1.044 55 K CA -0.573 55.747 56.287 0.056 0.000 0.944 55 K CB 1.128 33.658 32.500 0.050 0.000 1.012 55 K HN 0.721 nan 8.250 nan 0.000 0.472 56 V N 0.946 120.877 119.914 0.028 0.000 3.074 56 V HA 0.606 4.725 4.120 -0.002 0.000 0.314 56 V C -0.796 175.287 176.094 -0.018 0.000 1.117 56 V CA -1.285 61.015 62.300 -0.000 0.000 1.014 56 V CB 1.718 33.553 31.823 0.021 0.000 1.057 56 V HN 0.755 nan 8.190 nan 0.000 0.438 57 R N 1.471 121.920 120.500 -0.086 0.000 2.265 57 R HA 0.433 4.772 4.340 -0.002 0.000 0.319 57 R C -0.468 175.809 176.300 -0.038 0.000 1.006 57 R CA -0.375 55.636 56.100 -0.149 0.000 0.880 57 R CB 1.503 31.459 30.300 -0.573 0.000 1.077 57 R HN 0.868 nan 8.270 nan 0.000 0.454 58 Q N 3.473 123.277 119.800 0.007 0.000 2.314 58 Q HA 0.151 4.490 4.340 -0.002 0.000 0.257 58 Q C -1.385 174.597 176.000 -0.030 0.000 0.975 58 Q CA -0.246 55.582 55.803 0.042 0.000 0.933 58 Q CB 0.579 29.353 28.738 0.059 0.000 1.195 58 Q HN 0.497 nan 8.270 nan 0.000 0.426 59 Y N 2.533 122.902 120.300 0.115 0.000 2.352 59 Y HA 0.326 4.881 4.550 0.008 0.000 0.339 59 Y C -0.173 175.773 175.900 0.077 0.000 0.992 59 Y CA -0.763 57.408 58.100 0.119 0.000 1.100 59 Y CB 1.502 40.016 38.460 0.089 0.000 1.192 59 Y HN 0.584 nan 8.280 nan 0.000 0.458 60 D N 1.815 122.334 120.400 0.198 0.000 2.326 60 D HA 0.246 4.885 4.640 -0.002 0.000 0.248 60 D C -0.447 175.924 176.300 0.117 0.000 1.001 60 D CA -0.515 53.560 54.000 0.125 0.000 0.961 60 D CB 1.496 42.345 40.800 0.081 0.000 1.183 60 D HN 0.571 nan 8.370 nan 0.000 0.502 61 Q N -0.365 119.484 119.800 0.083 0.000 2.468 61 Q HA -0.160 4.178 4.340 -0.002 0.000 0.289 61 Q C -0.479 175.560 176.000 0.065 0.000 1.299 61 Q CA 0.444 56.286 55.803 0.065 0.000 0.838 61 Q CB -0.947 27.825 28.738 0.056 0.000 1.195 61 Q HN 0.348 nan 8.270 nan 0.000 0.456 62 I N 0.871 121.481 120.570 0.066 0.000 2.396 62 I HA 0.239 4.407 4.170 -0.002 0.000 0.292 62 I C 0.426 176.558 176.117 0.025 0.000 0.999 62 I CA -0.885 60.440 61.300 0.042 0.000 1.310 62 I CB 1.000 39.019 38.000 0.031 0.000 1.404 62 I HN 0.196 nan 8.210 nan 0.000 0.496 63 L N 7.994 129.225 121.223 0.013 0.000 2.313 63 L HA 0.483 4.821 4.340 -0.002 0.000 0.282 63 L C -0.456 176.416 176.870 0.003 0.000 1.092 63 L CA 0.374 55.220 54.840 0.010 0.000 0.831 63 L CB 0.499 42.563 42.059 0.008 0.000 1.159 63 L HN 0.533 nan 8.230 nan 0.000 0.442 64 I N 3.941 124.516 120.570 0.010 0.000 2.647 64 I HA 0.431 4.599 4.170 -0.002 0.000 0.295 64 I C -0.979 175.150 176.117 0.019 0.000 1.078 64 I CA -0.545 60.760 61.300 0.008 0.000 1.048 64 I CB 1.882 39.887 38.000 0.008 0.000 1.239 64 I HN 0.669 nan 8.210 nan 0.000 0.421 65 E N 6.848 127.059 120.200 0.018 0.000 2.166 65 E HA 0.548 4.896 4.350 -0.002 0.000 0.275 65 E C -1.427 175.197 176.600 0.041 0.000 0.941 65 E CA -0.698 55.721 56.400 0.033 0.000 0.784 65 E CB 1.696 31.409 29.700 0.021 0.000 1.115 65 E HN 0.478 nan 8.360 nan 0.000 0.399 66 I N 3.691 124.302 120.570 0.069 0.000 2.448 66 I HA 0.176 4.345 4.170 -0.002 0.000 0.281 66 I C -0.384 175.796 176.117 0.104 0.000 1.027 66 I CA -0.714 60.622 61.300 0.060 0.000 1.111 66 I CB 1.356 39.376 38.000 0.033 0.000 1.236 66 I HN 0.684 nan 8.210 nan 0.000 0.452 67 C N 5.696 125.048 119.300 0.088 0.000 3.563 67 C HA -0.145 4.314 4.460 -0.002 0.000 0.284 67 C C 1.631 176.764 174.990 0.238 0.000 1.356 67 C CA 0.902 59.996 59.018 0.126 0.000 2.166 67 C CB -2.460 25.344 27.740 0.105 0.000 1.399 67 C HN 1.321 nan 8.230 nan 0.000 0.583 68 G N -0.272 108.605 108.800 0.129 0.000 2.148 68 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.254 68 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.254 68 G C -0.365 174.490 174.900 -0.074 0.000 0.981 68 G CA 0.719 45.837 45.100 0.030 0.000 0.670 68 G HN 0.941 nan 8.290 nan 0.000 0.528 69 H N 0.059 119.131 119.070 0.003 0.000 2.547 69 H HA 0.598 5.152 4.556 -0.003 0.000 0.342 69 H C 0.140 175.471 175.328 0.003 0.000 1.048 69 H CA -0.499 55.552 56.048 0.004 0.000 1.204 69 H CB 1.246 31.011 29.762 0.005 0.000 1.493 69 H HN 0.210 nan 8.280 nan 0.000 0.511 70 K N 1.927 122.373 120.400 0.077 0.000 2.130 70 K HA 0.804 5.123 4.320 -0.002 0.000 0.268 70 K C -0.681 175.952 176.600 0.055 0.000 0.983 70 K CA -0.744 55.572 56.287 0.048 0.000 0.893 70 K CB 1.725 34.236 32.500 0.017 0.000 1.066 70 K HN 0.640 nan 8.250 nan 0.000 0.450 71 A N 2.671 125.517 122.820 0.043 0.000 2.566 71 A HA 0.695 5.014 4.320 -0.002 0.000 0.292 71 A C -1.478 176.124 177.584 0.030 0.000 1.112 71 A CA -0.751 51.309 52.037 0.039 0.000 0.707 71 A CB 1.055 20.078 19.000 0.038 0.000 1.302 71 A HN 0.464 nan 8.150 nan 0.000 0.409 72 I N 0.477 121.064 120.570 0.029 0.000 2.509 72 I HA 0.838 5.007 4.170 -0.002 0.000 0.293 72 I C 0.614 176.751 176.117 0.032 0.000 1.020 72 I CA -0.259 61.059 61.300 0.029 0.000 1.088 72 I CB 1.064 39.081 38.000 0.028 0.000 1.267 72 I HN 1.131 nan 8.210 nan 0.000 0.430 73 G N 3.342 112.165 108.800 0.038 0.000 2.342 73 G HA2 0.362 4.321 3.960 -0.002 0.000 0.297 73 G HA3 0.362 4.321 3.960 -0.002 0.000 0.297 73 G C -1.352 173.582 174.900 0.056 0.000 1.313 73 G CA -0.577 44.548 45.100 0.042 0.000 0.830 73 G HN 0.399 nan 8.290 nan 0.000 0.506 74 T N 0.345 114.935 114.554 0.060 0.000 2.870 74 T HA 0.483 4.832 4.350 -0.002 0.000 0.300 74 T C -0.006 174.741 174.700 0.078 0.000 0.989 74 T CA 0.056 62.204 62.100 0.080 0.000 1.139 74 T CB 1.208 70.118 68.868 0.070 0.000 0.920 74 T HN 0.601 nan 8.240 nan 0.000 0.537 75 V N 4.914 124.894 119.914 0.110 0.000 2.588 75 V HA 0.429 4.548 4.120 -0.002 0.000 0.304 75 V C -0.134 176.049 176.094 0.148 0.000 1.042 75 V CA -0.945 61.412 62.300 0.095 0.000 0.877 75 V CB 1.722 33.578 31.823 0.056 0.000 0.996 75 V HN 0.722 nan 8.190 nan 0.000 0.425 76 L N 4.687 125.972 121.223 0.103 0.000 2.307 76 L HA 0.685 5.023 4.340 -0.002 0.000 0.282 76 L C -0.642 176.281 176.870 0.087 0.000 1.051 76 L CA -0.709 54.193 54.840 0.103 0.000 0.804 76 L CB 1.724 43.821 42.059 0.064 0.000 1.197 76 L HN 0.347 nan 8.230 nan 0.000 0.431 77 V N 2.034 122.007 119.914 0.098 0.000 2.483 77 V HA 0.929 5.048 4.120 -0.002 0.000 0.297 77 V C 0.294 176.384 176.094 -0.005 0.000 1.027 77 V CA -0.245 62.083 62.300 0.047 0.000 0.855 77 V CB 1.269 33.136 31.823 0.074 0.000 0.995 77 V HN 1.013 nan 8.190 nan 0.000 0.424 78 G N 5.094 113.884 108.800 -0.017 0.000 2.340 78 G HA2 0.430 4.389 3.960 -0.002 0.000 0.299 78 G HA3 0.430 4.389 3.960 -0.002 0.000 0.299 78 G C -3.055 171.832 174.900 -0.021 0.000 1.291 78 G CA -0.431 44.653 45.100 -0.027 0.000 0.841 78 G HN 0.384 nan 8.290 nan 0.000 0.500 79 P HA 0.167 nan 4.420 nan 0.000 0.237 79 P C 0.376 177.667 177.300 -0.014 0.000 1.723 79 P CA 0.263 63.353 63.100 -0.016 0.000 0.882 79 P CB -0.284 31.409 31.700 -0.013 0.000 1.810 80 T N 1.750 116.296 114.554 -0.014 0.000 2.916 80 T HA 0.166 4.515 4.350 -0.002 0.000 0.303 80 T C -1.161 173.529 174.700 -0.017 0.000 1.025 80 T CA -1.219 60.871 62.100 -0.016 0.000 1.142 80 T CB 0.414 69.274 68.868 -0.013 0.000 0.947 80 T HN 0.037 nan 8.240 nan 0.000 0.544 81 P HA 0.077 nan 4.420 nan 0.000 0.218 81 P C -0.454 176.837 177.300 -0.015 0.000 1.149 81 P CA 0.526 63.616 63.100 -0.017 0.000 0.817 81 P CB 0.208 31.896 31.700 -0.020 0.000 0.785 82 V N 0.023 119.928 119.914 -0.016 0.000 2.760 82 V HA 0.262 4.381 4.120 -0.002 0.000 0.309 82 V C -0.455 175.631 176.094 -0.012 0.000 1.077 82 V CA -1.077 61.215 62.300 -0.014 0.000 0.910 82 V CB 1.953 33.768 31.823 -0.015 0.000 1.008 82 V HN -0.153 nan 8.190 nan 0.000 0.424 83 N N 4.605 123.298 118.700 -0.011 0.000 2.420 83 N HA 0.373 5.112 4.740 -0.002 0.000 0.262 83 N C -0.796 174.709 175.510 -0.008 0.000 1.144 83 N CA -0.140 52.904 53.050 -0.010 0.000 0.952 83 N CB 0.794 39.275 38.487 -0.010 0.000 1.081 83 N HN 0.439 nan 8.380 nan 0.000 0.480 84 I N 3.915 124.482 120.570 -0.006 0.000 2.410 84 I HA 0.280 4.449 4.170 -0.002 0.000 0.286 84 I C -0.054 176.062 176.117 -0.002 0.000 1.009 84 I CA -0.698 60.599 61.300 -0.005 0.000 1.111 84 I CB 1.381 39.377 38.000 -0.006 0.000 1.262 84 I HN 0.195 nan 8.210 nan 0.000 0.443 85 I N 6.020 126.588 120.570 -0.002 0.000 2.347 85 I HA 0.253 4.422 4.170 -0.002 0.000 0.294 85 I C 1.086 177.203 176.117 -0.000 0.000 1.090 85 I CA 0.199 61.499 61.300 -0.000 0.000 1.314 85 I CB 0.053 38.052 38.000 -0.003 0.000 1.423 85 I HN 0.581 nan 8.210 nan 0.000 0.503 86 G N 6.179 114.981 108.800 0.004 0.000 2.531 86 G HA2 0.351 4.310 3.960 -0.002 0.000 0.281 86 G HA3 0.351 4.310 3.960 -0.002 0.000 0.281 86 G C 0.895 175.798 174.900 0.005 0.000 1.382 86 G CA -0.538 44.565 45.100 0.004 0.000 1.045 86 G HN 0.552 nan 8.290 nan 0.000 0.533 87 R N -0.457 120.047 120.500 0.006 0.000 2.189 87 R HA -0.089 4.250 4.340 -0.002 0.000 0.223 87 R C 2.251 178.556 176.300 0.009 0.000 1.092 87 R CA 1.353 57.457 56.100 0.006 0.000 0.989 87 R CB -0.262 30.042 30.300 0.007 0.000 0.876 87 R HN 0.765 nan 8.270 nan 0.000 0.457 88 N N 0.452 119.160 118.700 0.014 0.000 2.289 88 N HA -0.150 4.589 4.740 -0.002 0.000 0.184 88 N C 1.500 177.021 175.510 0.018 0.000 1.016 88 N CA 0.995 54.056 53.050 0.018 0.000 0.872 88 N CB -0.093 38.408 38.487 0.023 0.000 0.973 88 N HN 0.187 nan 8.380 nan 0.000 0.433 89 L N -0.411 120.821 121.223 0.015 0.000 2.408 89 L HA 0.216 4.555 4.340 -0.002 0.000 0.215 89 L C 1.994 178.868 176.870 0.007 0.000 1.081 89 L CA 0.044 54.892 54.840 0.014 0.000 0.840 89 L CB -0.070 41.998 42.059 0.015 0.000 1.002 89 L HN 0.191 nan 8.230 nan 0.000 0.468 90 L N -0.128 121.095 121.223 0.001 0.000 2.093 90 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 90 L C 2.766 179.632 176.870 -0.007 0.000 1.085 90 L CA 1.791 56.625 54.840 -0.009 0.000 0.755 90 L CB -0.904 41.148 42.059 -0.011 0.000 0.904 90 L HN 0.418 nan 8.230 nan 0.000 0.435 91 T N -3.756 110.799 114.554 0.001 0.000 2.833 91 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 91 T C 1.852 176.557 174.700 0.009 0.000 1.054 91 T CA 0.701 62.804 62.100 0.004 0.000 1.135 91 T CB -0.188 68.685 68.868 0.008 0.000 0.869 91 T HN 0.219 nan 8.240 nan 0.000 0.466 92 Q N 1.381 121.189 119.800 0.013 0.000 2.119 92 Q HA 0.074 4.412 4.340 -0.002 0.000 0.201 92 Q C 2.484 178.502 176.000 0.029 0.000 0.972 92 Q CA 1.277 57.093 55.803 0.022 0.000 0.847 92 Q CB -0.445 28.308 28.738 0.025 0.000 0.903 92 Q HN 0.877 nan 8.270 nan 0.000 0.433 93 I N -3.451 117.131 120.570 0.020 0.000 3.684 93 I HA 0.284 4.453 4.170 -0.002 0.000 0.304 93 I C 0.771 176.884 176.117 -0.006 0.000 1.278 93 I CA 0.734 62.046 61.300 0.021 0.000 1.272 93 I CB -0.382 37.604 38.000 -0.024 0.000 1.029 93 I HN 0.168 nan 8.210 nan 0.000 0.458 94 G N 1.756 110.555 108.800 -0.002 0.000 2.221 94 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.265 94 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.265 94 G C 0.220 175.102 174.900 -0.030 0.000 1.041 94 G CA 0.168 45.264 45.100 -0.007 0.000 0.807 94 G HN 0.622 nan 8.290 nan 0.000 0.502 95 C N 2.080 121.356 119.300 -0.040 0.000 2.576 95 C HA 0.764 5.223 4.460 -0.002 0.000 0.401 95 C C 1.260 176.236 174.990 -0.023 0.000 1.314 95 C CA 0.598 59.589 59.018 -0.046 0.000 1.855 95 C CB -0.626 27.083 27.740 -0.052 0.000 2.537 95 C HN 1.015 nan 8.230 nan 0.000 0.578 96 T N 4.876 119.419 114.554 -0.019 0.000 2.932 96 T HA 0.599 4.948 4.350 -0.002 0.000 0.289 96 T C -0.592 174.112 174.700 0.007 0.000 1.039 96 T CA -0.833 61.263 62.100 -0.006 0.000 1.024 96 T CB 1.004 69.866 68.868 -0.010 0.000 1.090 96 T HN 0.617 nan 8.240 nan 0.000 0.496 97 L N 2.413 123.651 121.223 0.025 0.000 2.326 97 L HA 0.469 4.808 4.340 -0.002 0.000 0.278 97 L C 0.316 177.233 176.870 0.078 0.000 1.092 97 L CA -0.675 54.206 54.840 0.068 0.000 0.810 97 L CB 0.522 42.646 42.059 0.108 0.000 1.153 97 L HN 0.675 nan 8.230 nan 0.000 0.439 98 N N 4.114 122.885 118.700 0.117 0.000 2.295 98 N HA 0.622 5.361 4.740 -0.002 0.000 0.293 98 N C -1.137 174.500 175.510 0.213 0.000 1.040 98 N CA -0.322 52.771 53.050 0.072 0.000 0.840 98 N CB 2.646 41.147 38.487 0.024 0.000 1.468 98 N HN 0.422 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574