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 3lzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRSML 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 2.564 122.380 119.800 0.027 0.000 2.256 2 Q HA 0.739 5.040 4.340 -0.066 0.000 0.257 2 Q C -0.628 175.396 176.000 0.040 0.000 0.936 2 Q CA -0.832 54.991 55.803 0.033 0.000 0.903 2 Q CB 1.477 30.236 28.738 0.035 0.000 1.263 2 Q HN 0.623 nan 8.270 nan 0.000 0.440 3 I N 0.845 121.440 120.570 0.042 0.000 2.533 3 I HA 0.554 4.684 4.170 -0.066 0.000 0.290 3 I C -0.298 175.854 176.117 0.058 0.000 1.056 3 I CA -0.710 60.620 61.300 0.051 0.000 1.057 3 I CB 2.175 40.200 38.000 0.041 0.000 1.240 3 I HN 0.662 nan 8.210 nan 0.000 0.423 4 T N 3.143 117.755 114.554 0.098 0.000 2.788 4 T HA 0.466 4.776 4.350 -0.066 0.000 0.280 4 T C 0.442 175.166 174.700 0.040 0.000 0.984 4 T CA -0.643 61.523 62.100 0.109 0.000 0.972 4 T CB 1.400 70.452 68.868 0.307 0.000 1.039 4 T HN 0.681 nan 8.240 nan 0.000 0.530 5 L N -0.309 120.834 121.223 -0.133 0.000 3.110 5 L HA 0.330 4.631 4.340 -0.066 0.000 0.266 5 L C 0.872 177.588 176.870 -0.257 0.000 1.257 5 L CA -0.553 54.176 54.840 -0.184 0.000 1.038 5 L CB -0.157 41.766 42.059 -0.227 0.000 1.395 5 L HN 0.753 nan 8.230 nan 0.000 0.566 6 W N 1.517 122.815 121.300 -0.003 0.000 2.425 6 W HA -0.066 4.555 4.660 -0.065 0.000 0.277 6 W C 1.274 177.790 176.519 -0.005 0.000 1.231 6 W CA 0.364 57.706 57.345 -0.005 0.000 1.248 6 W CB 0.057 29.516 29.460 -0.003 0.000 1.117 6 W HN 0.100 nan 8.180 nan 0.000 0.568 7 K N -0.085 120.417 120.400 0.171 0.000 2.352 7 K HA 0.567 4.847 4.320 -0.066 0.000 0.240 7 K C -0.280 176.346 176.600 0.043 0.000 1.017 7 K CA -1.109 55.236 56.287 0.095 0.000 0.851 7 K CB 1.088 33.645 32.500 0.094 0.000 1.261 7 K HN -0.266 nan 8.250 nan 0.000 0.451 8 R N 1.382 121.898 120.500 0.027 0.000 2.538 8 R HA 0.050 4.350 4.340 -0.066 0.000 0.282 8 R C -1.886 174.422 176.300 0.013 0.000 1.009 8 R CA -1.117 54.989 56.100 0.010 0.000 1.063 8 R CB -0.047 30.257 30.300 0.007 0.000 0.945 8 R HN 0.460 nan 8.270 nan 0.000 0.414 9 P HA 0.057 nan 4.420 nan 0.000 0.237 9 P C -0.679 176.625 177.300 0.008 0.000 1.788 9 P CA 0.176 63.281 63.100 0.009 0.000 1.061 9 P CB 0.094 31.794 31.700 0.001 0.000 1.967 10 L N 2.682 123.911 121.223 0.010 0.000 2.305 10 L HA 0.394 4.694 4.340 -0.066 0.000 0.281 10 L C 0.889 177.764 176.870 0.008 0.000 1.085 10 L CA -0.684 54.161 54.840 0.007 0.000 0.813 10 L CB 1.360 43.423 42.059 0.008 0.000 1.157 10 L HN 0.108 nan 8.230 nan 0.000 0.436 11 V N -0.512 119.405 119.914 0.005 0.000 3.074 11 V HA 0.608 4.689 4.120 -0.066 0.000 0.314 11 V C -0.076 176.020 176.094 0.002 0.000 1.117 11 V CA -0.648 61.655 62.300 0.005 0.000 1.014 11 V CB 1.867 33.693 31.823 0.006 0.000 1.057 11 V HN 0.630 nan 8.190 nan 0.000 0.438 12 T N 2.766 117.322 114.554 0.002 0.000 2.845 12 T HA 0.642 4.952 4.350 -0.066 0.000 0.288 12 T C -0.152 174.547 174.700 -0.002 0.000 0.980 12 T CA -0.068 62.032 62.100 -0.001 0.000 1.071 12 T CB 1.147 70.015 68.868 -0.000 0.000 0.941 12 T HN 1.467 nan 8.240 nan 0.000 0.487 13 V N 1.134 121.045 119.914 -0.005 0.000 2.735 13 V HA 0.761 4.841 4.120 -0.066 0.000 0.310 13 V C -0.726 175.362 176.094 -0.010 0.000 1.061 13 V CA -1.166 61.130 62.300 -0.007 0.000 0.913 13 V CB 1.900 33.718 31.823 -0.008 0.000 1.005 13 V HN 0.790 nan 8.190 nan 0.000 0.428 14 K N 4.202 124.596 120.400 -0.010 0.000 2.358 14 K HA 0.763 5.043 4.320 -0.066 0.000 0.260 14 K C -1.471 175.120 176.600 -0.016 0.000 0.956 14 K CA -0.746 55.533 56.287 -0.012 0.000 0.834 14 K CB 1.754 34.248 32.500 -0.009 0.000 1.102 14 K HN 0.962 nan 8.250 nan 0.000 0.431 15 I N 3.178 123.734 120.570 -0.023 0.000 2.548 15 I HA 0.337 4.467 4.170 -0.066 0.000 0.287 15 I C 0.203 176.296 176.117 -0.040 0.000 1.103 15 I CA 0.035 61.315 61.300 -0.032 0.000 1.049 15 I CB 1.521 39.497 38.000 -0.039 0.000 1.232 15 I HN 0.891 nan 8.210 nan 0.000 0.429 16 G N 4.803 113.581 108.800 -0.037 0.000 2.305 16 G HA2 -0.152 3.769 3.960 -0.066 0.000 0.287 16 G HA3 -0.152 3.769 3.960 -0.066 0.000 0.287 16 G C 1.035 175.917 174.900 -0.030 0.000 1.036 16 G CA 0.453 45.530 45.100 -0.039 0.000 0.887 16 G HN 2.057 nan 8.290 nan 0.000 0.505 17 G N -2.074 106.712 108.800 -0.022 0.000 2.189 17 G HA2 -0.269 3.651 3.960 -0.066 0.000 0.267 17 G HA3 -0.269 3.651 3.960 -0.066 0.000 0.267 17 G C 0.303 175.192 174.900 -0.018 0.000 0.975 17 G CA 1.352 46.441 45.100 -0.017 0.000 0.644 17 G HN 1.180 nan 8.290 nan 0.000 0.537 18 Q N -0.720 119.065 119.800 -0.024 0.000 2.266 18 Q HA 0.756 5.057 4.340 -0.066 0.000 0.261 18 Q C 0.094 176.081 176.000 -0.021 0.000 0.985 18 Q CA -0.685 55.104 55.803 -0.024 0.000 0.873 18 Q CB 1.749 30.468 28.738 -0.032 0.000 1.306 18 Q HN 0.324 nan 8.270 nan 0.000 0.447 19 L N 2.250 123.462 121.223 -0.017 0.000 2.313 19 L HA 0.583 4.884 4.340 -0.066 0.000 0.283 19 L C -0.318 176.543 176.870 -0.015 0.000 1.013 19 L CA -0.780 54.051 54.840 -0.014 0.000 0.816 19 L CB 0.808 42.861 42.059 -0.010 0.000 1.236 19 L HN 0.387 nan 8.230 nan 0.000 0.419 20 K N 2.490 122.882 120.400 -0.015 0.000 2.444 20 K HA 0.560 4.841 4.320 -0.066 0.000 0.252 20 K C -1.006 175.588 176.600 -0.010 0.000 0.993 20 K CA -0.804 55.474 56.287 -0.014 0.000 0.847 20 K CB 2.707 35.196 32.500 -0.019 0.000 1.340 20 K HN 0.474 nan 8.250 nan 0.000 0.446 21 E N 0.326 120.520 120.200 -0.009 0.000 2.191 21 E HA 0.666 4.976 4.350 -0.066 0.000 0.274 21 E C -1.120 175.477 176.600 -0.006 0.000 0.948 21 E CA -0.821 55.576 56.400 -0.005 0.000 0.802 21 E CB 2.081 31.779 29.700 -0.003 0.000 1.137 21 E HN 0.612 nan 8.360 nan 0.000 0.397 22 A N 2.424 125.242 122.820 -0.004 0.000 2.572 22 A HA 0.497 4.778 4.320 -0.066 0.000 0.295 22 A C -1.693 175.890 177.584 -0.002 0.000 1.072 22 A CA -0.713 51.322 52.037 -0.004 0.000 0.691 22 A CB 1.159 20.156 19.000 -0.005 0.000 1.291 22 A HN 0.475 nan 8.150 nan 0.000 0.404 23 L N 1.548 122.769 121.223 -0.002 0.000 2.290 23 L HA 0.462 4.763 4.340 -0.066 0.000 0.284 23 L C -0.441 176.429 176.870 -0.001 0.000 1.078 23 L CA -0.163 54.676 54.840 -0.002 0.000 0.815 23 L CB 0.527 42.584 42.059 -0.004 0.000 1.162 23 L HN 0.586 nan 8.230 nan 0.000 0.435 24 L N 5.106 126.329 121.223 -0.000 0.000 2.456 24 L HA 0.190 4.491 4.340 -0.066 0.000 0.277 24 L C -0.347 176.521 176.870 -0.003 0.000 1.124 24 L CA 0.131 54.971 54.840 0.001 0.000 0.880 24 L CB 0.068 42.129 42.059 0.003 0.000 1.192 24 L HN 0.586 nan 8.230 nan 0.000 0.463 25 D N 1.933 122.332 120.400 -0.002 0.000 2.420 25 D HA 0.096 4.697 4.640 -0.066 0.000 0.255 25 D C 1.201 177.500 176.300 -0.002 0.000 1.185 25 D CA -0.387 53.610 54.000 -0.004 0.000 0.904 25 D CB 1.361 42.159 40.800 -0.004 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.317 114.234 114.554 -0.004 0.000 2.977 26 T HA -0.020 4.290 4.350 -0.066 0.000 0.271 26 T C 1.722 176.421 174.700 -0.001 0.000 1.105 26 T CA 0.843 62.943 62.100 -0.000 0.000 1.116 26 T CB 0.011 68.879 68.868 -0.000 0.000 0.878 26 T HN 0.297 nan 8.240 nan 0.000 0.509 27 G N 0.638 109.435 108.800 -0.006 0.000 2.985 27 G HA2 0.489 4.410 3.960 -0.066 0.000 0.209 27 G HA3 0.489 4.410 3.960 -0.066 0.000 0.209 27 G C 0.440 175.340 174.900 0.000 0.000 1.165 27 G CA 0.044 45.141 45.100 -0.005 0.000 0.776 27 G HN 0.833 nan 8.290 nan 0.000 0.541 28 A N 0.359 123.181 122.820 0.003 0.000 2.276 28 A HA 0.549 4.829 4.320 -0.066 0.000 0.316 28 A C 0.582 178.172 177.584 0.010 0.000 1.229 28 A CA -0.484 51.557 52.037 0.007 0.000 0.851 28 A CB 0.949 19.953 19.000 0.007 0.000 1.165 28 A HN 0.027 nan 8.150 nan 0.000 0.513 29 D N 0.798 121.205 120.400 0.012 0.000 2.149 29 D HA -0.021 4.580 4.640 -0.066 0.000 0.201 29 D C -0.093 176.216 176.300 0.016 0.000 0.972 29 D CA 1.563 55.571 54.000 0.014 0.000 0.835 29 D CB 0.240 41.049 40.800 0.015 0.000 0.966 29 D HN 0.650 nan 8.370 nan 0.000 0.476 30 D N -0.547 119.864 120.400 0.018 0.000 2.527 30 D HA 0.218 4.818 4.640 -0.066 0.000 0.233 30 D C -0.372 175.940 176.300 0.020 0.000 1.063 30 D CA -0.377 53.636 54.000 0.022 0.000 0.880 30 D CB 1.703 42.519 40.800 0.026 0.000 1.457 30 D HN -0.260 nan 8.370 nan 0.000 0.475 31 T N 0.662 115.229 114.554 0.022 0.000 2.832 31 T HA 0.409 4.720 4.350 -0.066 0.000 0.296 31 T C 0.013 174.725 174.700 0.020 0.000 0.968 31 T CA -0.308 61.803 62.100 0.018 0.000 1.107 31 T CB 0.744 69.623 68.868 0.017 0.000 0.916 31 T HN 0.090 nan 8.240 nan 0.000 0.517 32 V N 5.168 125.090 119.914 0.013 0.000 2.623 32 V HA 0.541 4.621 4.120 -0.066 0.000 0.304 32 V C -0.544 175.551 176.094 0.001 0.000 1.054 32 V CA -0.897 61.410 62.300 0.012 0.000 0.882 32 V CB 1.535 33.366 31.823 0.013 0.000 1.002 32 V HN 0.705 nan 8.190 nan 0.000 0.424 33 L N 3.456 124.675 121.223 -0.006 0.000 2.370 33 L HA 0.625 4.925 4.340 -0.066 0.000 0.266 33 L C 0.849 177.704 176.870 -0.025 0.000 1.002 33 L CA -0.577 54.252 54.840 -0.018 0.000 0.818 33 L CB 2.432 44.473 42.059 -0.030 0.000 1.325 33 L HN 0.838 nan 8.230 nan 0.000 0.418 34 E N -0.318 119.866 120.200 -0.027 0.000 2.206 34 E HA -0.028 4.283 4.350 -0.066 0.000 0.195 34 E C -0.069 176.510 176.600 -0.036 0.000 0.935 34 E CA 0.096 56.479 56.400 -0.029 0.000 0.875 34 E CB 0.109 29.795 29.700 -0.023 0.000 0.841 34 E HN 0.675 nan 8.360 nan 0.000 0.477 35 D N 2.177 122.556 120.400 -0.035 0.000 2.706 35 D HA 0.193 4.794 4.640 -0.066 0.000 0.236 35 D C 0.410 176.684 176.300 -0.043 0.000 1.231 35 D CA -0.352 53.627 54.000 -0.034 0.000 0.828 35 D CB -0.511 40.273 40.800 -0.026 0.000 1.015 35 D HN 0.496 nan 8.370 nan 0.000 0.484 36 I N -3.813 116.722 120.570 -0.059 0.000 3.074 36 I HA 0.628 4.758 4.170 -0.066 0.000 0.310 36 I C -1.629 174.426 176.117 -0.102 0.000 1.153 36 I CA -1.368 59.886 61.300 -0.077 0.000 0.993 36 I CB 2.191 40.136 38.000 -0.092 0.000 1.237 36 I HN -0.326 nan 8.210 nan 0.000 0.443 37 N N 4.130 122.763 118.700 -0.111 0.000 2.491 37 N HA 0.654 5.355 4.740 -0.066 0.000 0.274 37 N C -1.435 173.966 175.510 -0.182 0.000 1.023 37 N CA -0.465 52.511 53.050 -0.124 0.000 0.902 37 N CB 1.917 40.365 38.487 -0.064 0.000 1.267 37 N HN 0.539 nan 8.380 nan 0.000 0.503 38 L N 2.431 123.450 121.223 -0.339 0.000 2.317 38 L HA 0.681 4.982 4.340 -0.066 0.000 0.281 38 L C -1.822 174.916 176.870 -0.220 0.000 1.024 38 L CA -1.777 52.803 54.840 -0.432 0.000 0.810 38 L CB 1.463 42.938 42.059 -0.973 0.000 1.240 38 L HN 0.359 nan 8.230 nan 0.000 0.427 39 P HA 0.511 nan 4.420 nan 0.000 0.279 39 P C -0.039 177.401 177.300 0.234 0.000 1.276 39 P CA 0.032 63.187 63.100 0.092 0.000 0.801 39 P CB 1.299 33.031 31.700 0.053 0.000 1.127 40 G N -1.843 107.106 108.800 0.248 0.000 2.728 40 G HA2 0.263 4.183 3.960 -0.066 0.000 0.294 40 G HA3 0.263 4.183 3.960 -0.066 0.000 0.294 40 G C -0.199 174.891 174.900 0.317 0.000 1.342 40 G CA -0.179 45.069 45.100 0.246 0.000 0.866 40 G HN 0.722 nan 8.290 nan 0.000 0.534 41 K N -0.296 120.193 120.400 0.149 0.000 2.180 41 K HA 0.709 4.990 4.320 -0.066 0.000 0.251 41 K C 0.559 177.140 176.600 -0.033 0.000 1.014 41 K CA 1.073 57.342 56.287 -0.031 0.000 0.913 41 K CB 0.428 32.874 32.500 -0.090 0.000 1.008 41 K HN 2.073 nan 8.250 nan 0.000 0.490 42 W N -3.331 117.801 121.300 -0.279 0.000 2.989 42 W HA 0.650 5.271 4.660 -0.066 0.000 0.344 42 W C -0.665 175.696 176.519 -0.264 0.000 1.233 42 W CA -0.508 56.549 57.345 -0.480 0.000 1.187 42 W CB 0.323 29.146 29.460 -1.061 0.000 1.443 42 W HN 0.913 nan 8.180 nan 0.000 0.573 43 K N 1.792 122.267 120.400 0.125 0.000 2.318 43 K HA 0.736 5.017 4.320 -0.066 0.000 0.249 43 K C -2.964 173.827 176.600 0.319 0.000 0.942 43 K CA -1.608 54.721 56.287 0.070 0.000 0.808 43 K CB 1.363 33.864 32.500 0.001 0.000 1.189 43 K HN 0.316 nan 8.250 nan 0.000 0.428 44 P HA 0.499 nan 4.420 nan 0.000 0.280 44 P C -0.566 176.804 177.300 0.116 0.000 1.244 44 P CA -0.073 63.195 63.100 0.280 0.000 0.784 44 P CB 1.154 32.991 31.700 0.228 0.000 0.913 45 K N 2.453 122.901 120.400 0.081 0.000 2.536 45 K HA 0.720 5.001 4.320 -0.066 0.000 0.269 45 K C -0.773 175.836 176.600 0.015 0.000 0.965 45 K CA -0.775 55.532 56.287 0.033 0.000 0.860 45 K CB 1.600 34.121 32.500 0.035 0.000 1.423 45 K HN 0.530 nan 8.250 nan 0.000 0.438 46 M N 2.547 122.137 119.600 -0.017 0.000 2.311 46 M HA 0.632 5.073 4.480 -0.066 0.000 0.325 46 M C -0.268 176.039 176.300 0.012 0.000 1.061 46 M CA -1.032 54.253 55.300 -0.024 0.000 0.957 46 M CB 1.330 33.824 32.600 -0.176 0.000 1.646 46 M HN 0.778 nan 8.290 nan 0.000 0.434 47 I N -0.728 119.881 120.570 0.065 0.000 2.646 47 I HA 0.998 5.128 4.170 -0.066 0.000 0.299 47 I C -0.272 175.913 176.117 0.114 0.000 1.036 47 I CA -0.772 60.568 61.300 0.068 0.000 1.074 47 I CB 2.162 40.194 38.000 0.053 0.000 1.258 47 I HN 0.676 nan 8.210 nan 0.000 0.430 48 G N 2.342 111.196 108.800 0.091 0.000 2.452 48 G HA2 0.734 4.654 3.960 -0.066 0.000 0.324 48 G HA3 0.734 4.654 3.960 -0.066 0.000 0.324 48 G C -0.605 174.332 174.900 0.062 0.000 1.214 48 G CA -0.548 44.616 45.100 0.106 0.000 0.947 48 G HN 1.078 nan 8.290 nan 0.000 0.478 49 G N -0.139 108.691 108.800 0.050 0.000 3.183 49 G HA2 0.425 4.345 3.960 -0.066 0.000 0.247 49 G HA3 0.425 4.345 3.960 -0.066 0.000 0.247 49 G C 0.873 175.783 174.900 0.015 0.000 1.211 49 G CA -0.599 44.516 45.100 0.025 0.000 0.835 49 G HN 0.512 nan 8.290 nan 0.000 0.604 50 I N 0.504 121.076 120.570 0.002 0.000 2.163 50 I HA -0.082 4.048 4.170 -0.066 0.000 0.243 50 I C 2.479 178.590 176.117 -0.009 0.000 1.085 50 I CA 1.778 63.076 61.300 -0.004 0.000 1.347 50 I CB 0.050 38.045 38.000 -0.009 0.000 1.044 50 I HN 0.495 nan 8.210 nan 0.000 0.408 51 G N -0.436 108.351 108.800 -0.021 0.000 3.233 51 G HA2 0.439 4.359 3.960 -0.066 0.000 0.227 51 G HA3 0.439 4.359 3.960 -0.066 0.000 0.227 51 G C 0.545 175.410 174.900 -0.058 0.000 1.175 51 G CA 0.514 45.591 45.100 -0.038 0.000 0.781 51 G HN 0.665 nan 8.290 nan 0.000 0.542 52 G N -0.153 108.629 108.800 -0.030 0.000 2.301 52 G HA2 0.256 4.177 3.960 -0.066 0.000 0.194 52 G HA3 0.256 4.177 3.960 -0.066 0.000 0.194 52 G C -0.392 174.525 174.900 0.027 0.000 1.266 52 G CA -0.370 44.715 45.100 -0.025 0.000 1.210 52 G HN 1.015 nan 8.290 nan 0.000 0.524 53 F N 0.418 120.367 119.950 -0.001 0.000 2.579 53 F HA 0.897 5.424 4.527 -0.000 0.000 0.324 53 F C -0.020 175.779 175.800 -0.002 0.000 1.058 53 F CA -1.212 56.788 58.000 -0.000 0.000 0.944 53 F CB 1.635 40.636 39.000 0.002 0.000 1.245 53 F HN 0.840 nan 8.300 nan 0.000 0.477 54 I N -0.377 120.407 120.570 0.356 0.000 2.785 54 I HA 0.586 4.716 4.170 -0.066 0.000 0.302 54 I C -1.355 174.939 176.117 0.294 0.000 1.069 54 I CA -1.268 60.197 61.300 0.275 0.000 1.045 54 I CB 2.372 40.425 38.000 0.089 0.000 1.236 54 I HN 0.613 nan 8.210 nan 0.000 0.429 55 K N 4.032 124.567 120.400 0.225 0.000 2.234 55 K HA 0.613 4.894 4.320 -0.066 0.000 0.282 55 K C -0.611 176.017 176.600 0.046 0.000 1.039 55 K CA -0.700 55.655 56.287 0.113 0.000 0.928 55 K CB 1.866 34.427 32.500 0.102 0.000 1.039 55 K HN 0.603 nan 8.250 nan 0.000 0.470 56 V N -0.255 119.670 119.914 0.018 0.000 3.040 56 V HA 0.544 4.624 4.120 -0.066 0.000 0.312 56 V C -0.661 175.385 176.094 -0.079 0.000 1.115 56 V CA -1.368 60.916 62.300 -0.026 0.000 0.998 56 V CB 1.855 33.683 31.823 0.008 0.000 1.042 56 V HN 0.671 nan 8.190 nan 0.000 0.433 57 R N 1.958 122.339 120.500 -0.199 0.000 2.254 57 R HA 0.425 4.726 4.340 -0.066 0.000 0.318 57 R C -0.388 175.859 176.300 -0.089 0.000 1.031 57 R CA -0.338 55.548 56.100 -0.356 0.000 0.905 57 R CB 1.387 31.125 30.300 -0.936 0.000 1.050 57 R HN 0.884 nan 8.270 nan 0.000 0.456 58 Q N 3.641 123.447 119.800 0.009 0.000 2.349 58 Q HA 0.154 4.454 4.340 -0.066 0.000 0.254 58 Q C -1.381 174.616 176.000 -0.005 0.000 0.980 58 Q CA -0.389 55.444 55.803 0.050 0.000 0.924 58 Q CB 0.605 29.381 28.738 0.064 0.000 1.209 58 Q HN 0.503 nan 8.270 nan 0.000 0.445 59 Y N 2.559 122.921 120.300 0.104 0.000 2.328 59 Y HA 0.287 4.797 4.550 -0.067 0.000 0.337 59 Y C -0.053 175.890 175.900 0.072 0.000 1.008 59 Y CA -0.607 57.559 58.100 0.110 0.000 1.129 59 Y CB 1.309 39.815 38.460 0.077 0.000 1.185 59 Y HN 0.578 nan 8.280 nan 0.000 0.476 60 D N 2.297 122.812 120.400 0.193 0.000 2.268 60 D HA 0.203 4.803 4.640 -0.066 0.000 0.249 60 D C -0.466 175.902 176.300 0.112 0.000 1.008 60 D CA -0.432 53.640 54.000 0.121 0.000 0.939 60 D CB 1.352 42.197 40.800 0.076 0.000 1.170 60 D HN 0.579 nan 8.370 nan 0.000 0.468 61 Q N -0.062 119.785 119.800 0.078 0.000 2.452 61 Q HA -0.162 4.139 4.340 -0.066 0.000 0.318 61 Q C -0.533 175.503 176.000 0.060 0.000 1.386 61 Q CA 0.381 56.220 55.803 0.059 0.000 0.872 61 Q CB -0.997 27.772 28.738 0.051 0.000 1.151 61 Q HN 0.349 nan 8.270 nan 0.000 0.417 62 I N 1.191 121.797 120.570 0.060 0.000 2.353 62 I HA 0.265 4.396 4.170 -0.066 0.000 0.293 62 I C 0.349 176.479 176.117 0.022 0.000 0.992 62 I CA -0.955 60.370 61.300 0.041 0.000 1.268 62 I CB 1.120 39.142 38.000 0.037 0.000 1.387 62 I HN 0.250 nan 8.210 nan 0.000 0.478 63 L N 8.872 130.102 121.223 0.012 0.000 2.331 63 L HA 0.454 4.754 4.340 -0.066 0.000 0.278 63 L C -0.416 176.454 176.870 -0.001 0.000 1.106 63 L CA 0.081 54.925 54.840 0.007 0.000 0.824 63 L CB 0.489 42.552 42.059 0.005 0.000 1.142 63 L HN 0.503 nan 8.230 nan 0.000 0.443 64 I N 1.366 121.936 120.570 0.001 0.000 2.730 64 I HA 0.627 4.758 4.170 -0.066 0.000 0.298 64 I C -0.887 175.229 176.117 -0.001 0.000 1.089 64 I CA -0.674 60.623 61.300 -0.004 0.000 1.041 64 I CB 2.019 40.017 38.000 -0.003 0.000 1.235 64 I HN 0.697 nan 8.210 nan 0.000 0.423 65 E N 4.518 124.716 120.200 -0.003 0.000 2.185 65 E HA 0.770 5.081 4.350 -0.066 0.000 0.261 65 E C -1.506 175.094 176.600 -0.001 0.000 0.879 65 E CA -0.690 55.709 56.400 -0.001 0.000 0.756 65 E CB 1.625 31.324 29.700 -0.001 0.000 1.152 65 E HN 0.910 nan 8.360 nan 0.000 0.416 66 I N 3.000 123.571 120.570 0.001 0.000 2.382 66 I HA 0.297 4.428 4.170 -0.066 0.000 0.286 66 I C 0.770 176.889 176.117 0.004 0.000 1.002 66 I CA -0.825 60.476 61.300 0.002 0.000 1.135 66 I CB 0.614 38.616 38.000 0.003 0.000 1.288 66 I HN 0.970 nan 8.210 nan 0.000 0.448 67 C N 5.238 124.540 119.300 0.003 0.000 4.114 67 C HA -0.019 4.402 4.460 -0.066 0.000 0.300 67 C C 1.778 176.771 174.990 0.005 0.000 1.423 67 C CA 0.911 59.932 59.018 0.005 0.000 2.034 67 C CB -1.983 25.761 27.740 0.007 0.000 1.299 67 C HN 3.128 nan 8.230 nan 0.000 0.727 68 G N 0.777 109.578 108.800 0.003 0.000 2.176 68 G HA2 -0.238 3.683 3.960 -0.066 0.000 0.252 68 G HA3 -0.238 3.683 3.960 -0.066 0.000 0.252 68 G C -0.169 174.733 174.900 0.004 0.000 1.024 68 G CA 0.835 45.937 45.100 0.003 0.000 0.755 68 G HN 0.855 nan 8.290 nan 0.000 0.507 69 K N -0.094 120.308 120.400 0.004 0.000 2.378 69 K HA 0.450 4.730 4.320 -0.066 0.000 0.252 69 K C -0.047 176.555 176.600 0.004 0.000 0.931 69 K CA -0.864 55.426 56.287 0.005 0.000 0.794 69 K CB 1.973 34.477 32.500 0.006 0.000 1.181 69 K HN 0.147 nan 8.250 nan 0.000 0.425 70 K N 1.223 121.626 120.400 0.005 0.000 2.143 70 K HA 0.612 4.892 4.320 -0.066 0.000 0.272 70 K C -0.725 175.879 176.600 0.007 0.000 1.001 70 K CA -0.581 55.709 56.287 0.005 0.000 0.915 70 K CB 1.637 34.140 32.500 0.005 0.000 1.047 70 K HN 0.643 nan 8.250 nan 0.000 0.458 71 A N 3.077 125.901 122.820 0.007 0.000 2.549 71 A HA 0.647 4.928 4.320 -0.066 0.000 0.297 71 A C -1.188 176.403 177.584 0.012 0.000 1.061 71 A CA -0.753 51.289 52.037 0.010 0.000 0.690 71 A CB 0.998 20.004 19.000 0.010 0.000 1.287 71 A HN 0.673 nan 8.150 nan 0.000 0.402 72 I N 1.342 121.921 120.570 0.015 0.000 2.465 72 I HA 0.713 4.844 4.170 -0.066 0.000 0.291 72 I C 0.628 176.759 176.117 0.023 0.000 1.014 72 I CA -0.038 61.273 61.300 0.019 0.000 1.093 72 I CB 2.276 40.288 38.000 0.020 0.000 1.267 72 I HN 1.036 nan 8.210 nan 0.000 0.431 73 G N 3.322 112.140 108.800 0.030 0.000 2.364 73 G HA2 0.184 4.105 3.960 -0.066 0.000 0.286 73 G HA3 0.184 4.105 3.960 -0.066 0.000 0.286 73 G C -1.208 173.722 174.900 0.049 0.000 1.241 73 G CA -0.523 44.598 45.100 0.036 0.000 0.887 73 G HN 0.341 nan 8.290 nan 0.000 0.484 74 T N 0.510 115.094 114.554 0.051 0.000 2.851 74 T HA 0.498 4.808 4.350 -0.066 0.000 0.298 74 T C -0.202 174.539 174.700 0.069 0.000 0.977 74 T CA 0.089 62.230 62.100 0.068 0.000 1.126 74 T CB 1.283 70.186 68.868 0.059 0.000 0.916 74 T HN 0.614 nan 8.240 nan 0.000 0.529 75 V N 5.233 125.207 119.914 0.099 0.000 2.483 75 V HA 0.389 4.469 4.120 -0.066 0.000 0.297 75 V C -0.089 176.085 176.094 0.133 0.000 1.027 75 V CA -0.898 61.454 62.300 0.086 0.000 0.855 75 V CB 1.529 33.383 31.823 0.052 0.000 0.995 75 V HN 0.726 nan 8.190 nan 0.000 0.424 76 L N 5.124 126.400 121.223 0.087 0.000 2.312 76 L HA 0.646 4.946 4.340 -0.066 0.000 0.281 76 L C -0.545 176.362 176.870 0.063 0.000 1.070 76 L CA -0.677 54.214 54.840 0.084 0.000 0.805 76 L CB 1.578 43.667 42.059 0.050 0.000 1.174 76 L HN 0.334 nan 8.230 nan 0.000 0.434 77 V N 2.044 121.996 119.914 0.064 0.000 2.444 77 V HA 0.910 4.991 4.120 -0.066 0.000 0.294 77 V C 0.324 176.396 176.094 -0.036 0.000 1.022 77 V CA -0.284 62.021 62.300 0.009 0.000 0.850 77 V CB 1.268 33.101 31.823 0.017 0.000 0.992 77 V HN 1.008 nan 8.190 nan 0.000 0.426 78 G N 4.976 113.756 108.800 -0.032 0.000 2.441 78 G HA2 0.491 4.412 3.960 -0.066 0.000 0.294 78 G HA3 0.491 4.412 3.960 -0.066 0.000 0.294 78 G C -3.101 171.787 174.900 -0.021 0.000 1.393 78 G CA -0.606 44.475 45.100 -0.032 0.000 0.796 78 G HN 0.370 nan 8.290 nan 0.000 0.494 79 P HA 0.143 nan 4.420 nan 0.000 0.238 79 P C 0.473 177.765 177.300 -0.012 0.000 1.714 79 P CA 0.251 63.343 63.100 -0.015 0.000 0.908 79 P CB -0.350 31.341 31.700 -0.013 0.000 1.893 80 T N 2.259 116.807 114.554 -0.009 0.000 2.919 80 T HA 0.147 4.457 4.350 -0.066 0.000 0.302 80 T C -0.948 173.744 174.700 -0.013 0.000 1.031 80 T CA -1.472 60.623 62.100 -0.008 0.000 1.127 80 T CB 0.431 69.296 68.868 -0.004 0.000 0.952 80 T HN 0.104 nan 8.240 nan 0.000 0.540 81 P HA 0.092 nan 4.420 nan 0.000 0.226 81 P C -0.245 177.047 177.300 -0.012 0.000 1.153 81 P CA 0.423 63.515 63.100 -0.014 0.000 0.777 81 P CB 0.225 31.915 31.700 -0.016 0.000 0.794 82 V N 0.534 120.441 119.914 -0.011 0.000 2.777 82 V HA 0.214 4.295 4.120 -0.066 0.000 0.306 82 V C -0.371 175.718 176.094 -0.008 0.000 1.112 82 V CA -1.047 61.247 62.300 -0.009 0.000 0.917 82 V CB 1.988 33.806 31.823 -0.008 0.000 1.018 82 V HN -0.101 nan 8.190 nan 0.000 0.426 83 N N 4.885 123.580 118.700 -0.009 0.000 2.483 83 N HA 0.428 5.128 4.740 -0.066 0.000 0.264 83 N C -0.439 175.068 175.510 -0.006 0.000 1.197 83 N CA 0.132 53.177 53.050 -0.009 0.000 0.927 83 N CB 1.012 39.492 38.487 -0.011 0.000 1.065 83 N HN 0.803 nan 8.380 nan 0.000 0.461 84 I N -1.138 119.430 120.570 -0.003 0.000 2.582 84 I HA 0.479 4.610 4.170 -0.066 0.000 0.292 84 I C -0.975 175.143 176.117 0.002 0.000 1.066 84 I CA -0.987 60.313 61.300 -0.001 0.000 1.053 84 I CB 1.839 39.839 38.000 0.000 0.000 1.241 84 I HN 0.040 nan 8.210 nan 0.000 0.421 85 I N 5.059 125.630 120.570 0.002 0.000 2.312 85 I HA 0.505 4.636 4.170 -0.066 0.000 0.290 85 I C 0.919 177.040 176.117 0.006 0.000 1.008 85 I CA -0.008 61.295 61.300 0.004 0.000 1.226 85 I CB 0.713 38.715 38.000 0.004 0.000 1.371 85 I HN 0.876 nan 8.210 nan 0.000 0.468 86 G N 5.579 114.385 108.800 0.009 0.000 2.531 86 G HA2 0.410 4.331 3.960 -0.066 0.000 0.313 86 G HA3 0.410 4.331 3.960 -0.066 0.000 0.313 86 G C 0.835 175.742 174.900 0.011 0.000 1.238 86 G CA -0.535 44.571 45.100 0.010 0.000 0.994 86 G HN 0.574 nan 8.290 nan 0.000 0.493 87 R N -0.509 119.997 120.500 0.011 0.000 2.120 87 R HA -0.118 4.183 4.340 -0.066 0.000 0.234 87 R C 2.913 179.221 176.300 0.013 0.000 1.123 87 R CA 1.626 57.733 56.100 0.012 0.000 0.975 87 R CB -0.240 30.067 30.300 0.012 0.000 0.866 87 R HN 0.577 nan 8.270 nan 0.000 0.446 88 S N 0.351 116.059 115.700 0.015 0.000 2.400 88 S HA -0.136 4.295 4.470 -0.066 0.000 0.232 88 S C 1.903 176.513 174.600 0.016 0.000 1.025 88 S CA 1.112 59.322 58.200 0.016 0.000 0.993 88 S CB -0.050 63.162 63.200 0.020 0.000 0.808 88 S HN 0.166 nan 8.310 nan 0.000 0.478 89 M N 0.744 120.353 119.600 0.015 0.000 2.447 89 M HA 0.334 4.775 4.480 -0.066 0.000 0.266 89 M C 2.167 178.474 176.300 0.011 0.000 1.120 89 M CA 0.580 55.888 55.300 0.013 0.000 1.166 89 M CB -1.177 31.430 32.600 0.012 0.000 1.349 89 M HN 0.301 nan 8.290 nan 0.000 0.463 90 L N 0.555 121.785 121.223 0.011 0.000 2.079 90 L HA -0.229 4.072 4.340 -0.066 0.000 0.210 90 L C 2.620 179.496 176.870 0.011 0.000 1.081 90 L CA 1.947 56.793 54.840 0.010 0.000 0.752 90 L CB -1.315 40.750 42.059 0.010 0.000 0.896 90 L HN 0.430 nan 8.230 nan 0.000 0.433 91 T N -3.347 111.214 114.554 0.011 0.000 2.833 91 T HA -0.236 4.074 4.350 -0.066 0.000 0.269 91 T C 1.718 176.424 174.700 0.010 0.000 1.054 91 T CA 1.082 63.188 62.100 0.011 0.000 1.135 91 T CB -0.291 68.583 68.868 0.011 0.000 0.869 91 T HN 0.421 nan 8.240 nan 0.000 0.466 92 Q N 0.874 120.681 119.800 0.010 0.000 2.297 92 Q HA 0.170 4.470 4.340 -0.066 0.000 0.204 92 Q C 2.282 178.287 176.000 0.009 0.000 0.962 92 Q CA 1.080 56.889 55.803 0.010 0.000 0.879 92 Q CB -0.348 28.396 28.738 0.011 0.000 0.947 92 Q HN 0.845 nan 8.270 nan 0.000 0.462 93 I N -4.168 116.408 120.570 0.009 0.000 3.875 93 I HA 0.392 4.522 4.170 -0.066 0.000 0.329 93 I C 0.728 176.850 176.117 0.009 0.000 1.295 93 I CA 0.399 61.704 61.300 0.008 0.000 1.129 93 I CB 0.101 38.106 38.000 0.008 0.000 1.008 93 I HN 0.117 nan 8.210 nan 0.000 0.413 94 G N 1.645 110.450 108.800 0.009 0.000 2.182 94 G HA2 -0.298 3.623 3.960 -0.066 0.000 0.248 94 G HA3 -0.298 3.623 3.960 -0.066 0.000 0.248 94 G C 0.154 175.060 174.900 0.010 0.000 1.042 94 G CA 0.084 45.189 45.100 0.009 0.000 0.775 94 G HN 0.599 nan 8.290 nan 0.000 0.501 95 C N 1.975 121.282 119.300 0.011 0.000 2.514 95 C HA 0.834 5.255 4.460 -0.066 0.000 0.392 95 C C 1.116 176.115 174.990 0.015 0.000 1.294 95 C CA 0.734 59.760 59.018 0.013 0.000 1.957 95 C CB -0.297 27.450 27.740 0.012 0.000 2.541 95 C HN 1.123 nan 8.230 nan 0.000 0.569 96 T N 4.714 119.278 114.554 0.018 0.000 2.906 96 T HA 0.601 4.911 4.350 -0.066 0.000 0.295 96 T C -0.847 173.873 174.700 0.033 0.000 1.075 96 T CA -0.792 61.321 62.100 0.022 0.000 1.005 96 T CB 1.022 69.900 68.868 0.016 0.000 1.136 96 T HN 0.625 nan 8.240 nan 0.000 0.498 97 L N 2.143 123.394 121.223 0.047 0.000 2.307 97 L HA 0.551 4.852 4.340 -0.066 0.000 0.282 97 L C 0.084 177.013 176.870 0.098 0.000 1.051 97 L CA -0.841 54.047 54.840 0.080 0.000 0.804 97 L CB 1.039 43.162 42.059 0.107 0.000 1.197 97 L HN 0.712 nan 8.230 nan 0.000 0.431 98 N N 3.946 122.721 118.700 0.126 0.000 2.310 98 N HA 0.623 5.324 4.740 -0.066 0.000 0.292 98 N C -1.257 174.383 175.510 0.217 0.000 1.049 98 N CA -0.324 52.783 53.050 0.095 0.000 0.849 98 N CB 2.776 41.292 38.487 0.048 0.000 1.532 98 N HN 0.415 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574