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 1w5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 1.190 121.005 119.800 0.024 0.000 2.307 2 Q HA 0.661 5.009 4.340 0.014 0.000 0.262 2 Q C -1.085 174.934 176.000 0.031 0.000 0.961 2 Q CA -0.685 55.133 55.803 0.025 0.000 0.882 2 Q CB 1.105 29.862 28.738 0.033 0.000 1.264 2 Q HN 0.418 nan 8.270 nan 0.000 0.446 3 I N 4.004 124.588 120.570 0.023 0.000 2.362 3 I HA 0.278 4.457 4.170 0.014 0.000 0.289 3 I C 0.452 176.584 176.117 0.026 0.000 0.994 3 I CA -0.735 60.581 61.300 0.027 0.000 1.158 3 I CB 1.808 39.814 38.000 0.010 0.000 1.315 3 I HN 0.711 nan 8.210 nan 0.000 0.451 4 T N 3.561 118.150 114.554 0.059 0.000 2.788 4 T HA 0.494 4.852 4.350 0.014 0.000 0.280 4 T C 0.412 175.084 174.700 -0.047 0.000 0.984 4 T CA -0.597 61.526 62.100 0.038 0.000 0.972 4 T CB 1.298 70.308 68.868 0.237 0.000 1.039 4 T HN 0.481 nan 8.240 nan 0.000 0.530 5 L N -0.420 120.650 121.223 -0.255 0.000 3.066 5 L HA 0.340 4.688 4.340 0.014 0.000 0.265 5 L C 0.910 177.603 176.870 -0.295 0.000 1.232 5 L CA -0.574 54.114 54.840 -0.252 0.000 1.031 5 L CB -0.211 41.685 42.059 -0.271 0.000 1.379 5 L HN 0.750 nan 8.230 nan 0.000 0.563 6 W N 1.134 122.430 121.300 -0.006 0.000 2.425 6 W HA -0.056 4.612 4.660 0.014 0.000 0.277 6 W C 1.348 177.862 176.519 -0.007 0.000 1.231 6 W CA 0.181 57.522 57.345 -0.007 0.000 1.248 6 W CB 0.068 29.525 29.460 -0.005 0.000 1.117 6 W HN 0.283 nan 8.180 nan 0.000 0.568 7 Q N -0.424 119.471 119.800 0.159 0.000 2.496 7 Q HA 0.515 4.863 4.340 0.014 0.000 0.286 7 Q C -0.367 175.654 176.000 0.035 0.000 1.103 7 Q CA -1.185 54.673 55.803 0.091 0.000 0.813 7 Q CB 1.124 29.919 28.738 0.094 0.000 1.444 7 Q HN -0.072 nan 8.270 nan 0.000 0.443 8 R N 1.380 121.892 120.500 0.020 0.000 2.570 8 R HA 0.109 4.457 4.340 0.014 0.000 0.277 8 R C -1.878 174.424 176.300 0.004 0.000 1.039 8 R CA -1.019 55.081 56.100 0.001 0.000 1.065 8 R CB 0.035 30.335 30.300 -0.000 0.000 0.964 8 R HN 0.470 nan 8.270 nan 0.000 0.428 9 P HA 0.061 nan 4.420 nan 0.000 0.237 9 P C -0.738 176.559 177.300 -0.004 0.000 1.788 9 P CA 0.223 63.320 63.100 -0.005 0.000 1.061 9 P CB 0.084 31.774 31.700 -0.017 0.000 1.967 10 L N 3.004 124.228 121.223 0.003 0.000 2.312 10 L HA 0.493 4.841 4.340 0.014 0.000 0.281 10 L C 0.898 177.771 176.870 0.005 0.000 1.070 10 L CA -0.794 54.047 54.840 0.002 0.000 0.805 10 L CB 1.540 43.602 42.059 0.004 0.000 1.174 10 L HN 0.111 nan 8.230 nan 0.000 0.434 11 V N -0.730 119.186 119.914 0.003 0.000 3.160 11 V HA 0.618 4.746 4.120 0.014 0.000 0.310 11 V C -0.173 175.925 176.094 0.007 0.000 1.181 11 V CA -0.662 61.642 62.300 0.007 0.000 1.047 11 V CB 1.932 33.758 31.823 0.004 0.000 1.068 11 V HN 0.629 nan 8.190 nan 0.000 0.441 12 T N 3.761 118.322 114.554 0.012 0.000 2.845 12 T HA 0.719 5.078 4.350 0.014 0.000 0.288 12 T C -0.054 174.654 174.700 0.013 0.000 0.980 12 T CA 0.010 62.116 62.100 0.010 0.000 1.071 12 T CB 0.638 69.513 68.868 0.012 0.000 0.941 12 T HN 0.922 nan 8.240 nan 0.000 0.487 13 I N -0.268 120.307 120.570 0.008 0.000 2.846 13 I HA 0.759 4.938 4.170 0.014 0.000 0.307 13 I C -0.661 175.459 176.117 0.004 0.000 1.053 13 I CA -1.251 60.054 61.300 0.009 0.000 1.050 13 I CB 2.226 40.228 38.000 0.004 0.000 1.239 13 I HN 0.359 nan 8.210 nan 0.000 0.439 14 K N 5.055 125.458 120.400 0.005 0.000 2.413 14 K HA 0.701 5.029 4.320 0.014 0.000 0.257 14 K C -1.885 174.712 176.600 -0.005 0.000 0.946 14 K CA -0.673 55.614 56.287 -0.001 0.000 0.823 14 K CB 2.243 34.744 32.500 0.002 0.000 1.109 14 K HN 0.842 nan 8.250 nan 0.000 0.427 15 I N 2.427 122.988 120.570 -0.014 0.000 2.692 15 I HA 0.347 4.525 4.170 0.014 0.000 0.293 15 I C 0.249 176.347 176.117 -0.031 0.000 1.200 15 I CA 0.050 61.337 61.300 -0.023 0.000 1.036 15 I CB 1.875 39.857 38.000 -0.031 0.000 1.258 15 I HN 0.876 nan 8.210 nan 0.000 0.421 16 G N 4.616 113.396 108.800 -0.034 0.000 2.283 16 G HA2 -0.141 3.827 3.960 0.014 0.000 0.280 16 G HA3 -0.141 3.827 3.960 0.014 0.000 0.280 16 G C 1.044 175.928 174.900 -0.026 0.000 1.029 16 G CA 0.528 45.606 45.100 -0.037 0.000 0.840 16 G HN 2.125 nan 8.290 nan 0.000 0.505 17 G N -2.038 106.751 108.800 -0.018 0.000 2.168 17 G HA2 -0.268 3.700 3.960 0.014 0.000 0.263 17 G HA3 -0.268 3.700 3.960 0.014 0.000 0.263 17 G C 0.238 175.130 174.900 -0.013 0.000 0.977 17 G CA 1.320 46.412 45.100 -0.013 0.000 0.659 17 G HN 1.201 nan 8.290 nan 0.000 0.533 18 Q N -0.759 119.031 119.800 -0.017 0.000 2.345 18 Q HA 0.712 5.061 4.340 0.014 0.000 0.268 18 Q C 0.054 176.047 176.000 -0.013 0.000 1.054 18 Q CA -0.867 54.926 55.803 -0.015 0.000 0.835 18 Q CB 1.961 30.687 28.738 -0.020 0.000 1.339 18 Q HN 0.297 nan 8.270 nan 0.000 0.447 19 L N 2.087 123.304 121.223 -0.009 0.000 2.312 19 L HA 0.512 4.860 4.340 0.014 0.000 0.281 19 L C -0.206 176.659 176.870 -0.008 0.000 1.070 19 L CA -0.236 54.600 54.840 -0.006 0.000 0.805 19 L CB 0.730 42.788 42.059 -0.003 0.000 1.174 19 L HN 0.449 nan 8.230 nan 0.000 0.434 20 K N 2.225 122.620 120.400 -0.007 0.000 2.512 20 K HA 0.481 4.810 4.320 0.014 0.000 0.263 20 K C -1.257 175.340 176.600 -0.005 0.000 0.966 20 K CA -0.932 55.350 56.287 -0.009 0.000 0.851 20 K CB 2.610 35.102 32.500 -0.014 0.000 1.395 20 K HN 0.453 nan 8.250 nan 0.000 0.440 21 E N 0.729 120.926 120.200 -0.005 0.000 2.191 21 E HA 0.573 4.931 4.350 0.014 0.000 0.278 21 E C -1.124 175.473 176.600 -0.005 0.000 0.972 21 E CA -0.721 55.677 56.400 -0.003 0.000 0.804 21 E CB 1.940 31.639 29.700 -0.002 0.000 1.110 21 E HN 0.580 nan 8.360 nan 0.000 0.394 22 A N 2.553 125.371 122.820 -0.004 0.000 2.515 22 A HA 0.557 4.885 4.320 0.014 0.000 0.296 22 A C -1.595 175.985 177.584 -0.008 0.000 1.094 22 A CA -0.722 51.311 52.037 -0.007 0.000 0.718 22 A CB 1.269 20.265 19.000 -0.007 0.000 1.307 22 A HN 0.466 nan 8.150 nan 0.000 0.408 23 L N 1.165 122.382 121.223 -0.010 0.000 2.289 23 L HA 0.555 4.903 4.340 0.014 0.000 0.285 23 L C -0.784 176.077 176.870 -0.016 0.000 1.049 23 L CA -0.270 54.563 54.840 -0.013 0.000 0.804 23 L CB 0.808 42.858 42.059 -0.015 0.000 1.195 23 L HN 0.583 nan 8.230 nan 0.000 0.428 24 L N 5.043 126.256 121.223 -0.018 0.000 2.325 24 L HA 0.272 4.620 4.340 0.014 0.000 0.284 24 L C -0.462 176.394 176.870 -0.023 0.000 1.089 24 L CA -0.030 54.797 54.840 -0.021 0.000 0.836 24 L CB 0.309 42.353 42.059 -0.025 0.000 1.184 24 L HN 0.591 nan 8.230 nan 0.000 0.444 25 D N 2.020 122.407 120.400 -0.022 0.000 2.454 25 D HA 0.103 4.751 4.640 0.014 0.000 0.247 25 D C 1.218 177.505 176.300 -0.023 0.000 1.129 25 D CA -0.363 53.622 54.000 -0.024 0.000 0.877 25 D CB 1.487 42.273 40.800 -0.024 0.000 1.082 25 D HN 0.578 nan 8.370 nan 0.000 0.537 26 T N -0.209 114.332 114.554 -0.023 0.000 3.007 26 T HA -0.012 4.346 4.350 0.014 0.000 0.270 26 T C 1.728 176.417 174.700 -0.019 0.000 1.107 26 T CA 0.777 62.866 62.100 -0.018 0.000 1.118 26 T CB 0.029 68.889 68.868 -0.014 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.724 109.509 108.800 -0.025 0.000 2.813 27 G HA2 0.469 4.437 3.960 0.014 0.000 0.209 27 G HA3 0.469 4.437 3.960 0.014 0.000 0.209 27 G C 0.477 175.359 174.900 -0.029 0.000 1.150 27 G CA 0.048 45.132 45.100 -0.028 0.000 0.785 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.496 123.301 122.820 -0.025 0.000 2.260 28 A HA 0.522 4.850 4.320 0.014 0.000 0.314 28 A C 0.710 178.284 177.584 -0.016 0.000 1.257 28 A CA -0.490 51.532 52.037 -0.024 0.000 0.871 28 A CB 0.805 19.791 19.000 -0.023 0.000 1.166 28 A HN 0.058 nan 8.150 nan 0.000 0.522 29 D N 1.043 121.435 120.400 -0.014 0.000 2.144 29 D HA -0.051 4.598 4.640 0.014 0.000 0.200 29 D C 0.091 176.392 176.300 0.001 0.000 0.978 29 D CA 1.490 55.487 54.000 -0.005 0.000 0.833 29 D CB 0.276 41.075 40.800 -0.001 0.000 0.961 29 D HN 0.635 nan 8.370 nan 0.000 0.470 30 D N -0.545 119.856 120.400 0.002 0.000 2.525 30 D HA 0.284 4.932 4.640 0.014 0.000 0.249 30 D C -0.339 175.965 176.300 0.007 0.000 1.072 30 D CA -0.343 53.663 54.000 0.010 0.000 1.067 30 D CB 1.371 42.183 40.800 0.019 0.000 1.282 30 D HN -0.269 nan 8.370 nan 0.000 0.587 31 T N 0.518 115.081 114.554 0.015 0.000 2.771 31 T HA 0.492 4.851 4.350 0.014 0.000 0.281 31 T C -0.307 174.403 174.700 0.017 0.000 0.982 31 T CA -0.503 61.604 62.100 0.012 0.000 0.978 31 T CB 1.033 69.910 68.868 0.015 0.000 0.930 31 T HN 0.043 nan 8.240 nan 0.000 0.447 32 V N 5.193 125.112 119.914 0.008 0.000 2.638 32 V HA 0.551 4.679 4.120 0.014 0.000 0.306 32 V C -0.457 175.636 176.094 -0.001 0.000 1.052 32 V CA -0.881 61.424 62.300 0.008 0.000 0.885 32 V CB 1.745 33.569 31.823 0.002 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 2.604 123.825 121.223 -0.003 0.000 2.319 33 L HA 0.613 4.961 4.340 0.014 0.000 0.267 33 L C 0.312 177.169 176.870 -0.021 0.000 1.011 33 L CA -0.855 53.976 54.840 -0.015 0.000 0.818 33 L CB 2.104 44.150 42.059 -0.023 0.000 1.316 33 L HN 0.596 nan 8.230 nan 0.000 0.432 34 E N 0.492 120.678 120.200 -0.025 0.000 2.422 34 E HA -0.009 4.350 4.350 0.014 0.000 0.260 34 E C -0.436 176.142 176.600 -0.037 0.000 1.108 34 E CA -0.293 56.090 56.400 -0.028 0.000 0.943 34 E CB 0.470 30.155 29.700 -0.024 0.000 0.961 34 E HN 0.330 nan 8.360 nan 0.000 0.443 35 E N 2.317 122.493 120.200 -0.040 0.000 2.900 35 E HA -0.089 4.269 4.350 0.014 0.000 0.259 35 E C -0.644 175.923 176.600 -0.055 0.000 0.918 35 E CA 1.025 57.395 56.400 -0.050 0.000 0.960 35 E CB 0.013 29.686 29.700 -0.045 0.000 0.908 35 E HN 0.454 nan 8.360 nan 0.000 0.511 36 M N 1.164 120.720 119.600 -0.073 0.000 3.012 36 M HA 0.382 4.870 4.480 0.014 0.000 0.272 36 M C -1.105 175.127 176.300 -0.114 0.000 1.187 36 M CA -0.959 54.292 55.300 -0.083 0.000 0.813 36 M CB 1.535 34.083 32.600 -0.087 0.000 1.626 36 M HN 0.193 nan 8.290 nan 0.000 0.507 37 S N 0.985 116.617 115.700 -0.112 0.000 2.442 37 S HA 0.807 5.285 4.470 0.014 0.000 0.297 37 S C -1.126 173.350 174.600 -0.206 0.000 1.131 37 S CA -0.644 57.481 58.200 -0.126 0.000 1.092 37 S CB 0.361 63.522 63.200 -0.065 0.000 0.998 37 S HN 0.594 nan 8.310 nan 0.000 0.478 38 L N 5.582 126.594 121.223 -0.352 0.000 2.354 38 L HA 0.650 4.998 4.340 0.014 0.000 0.264 38 L C -1.957 174.766 176.870 -0.244 0.000 1.008 38 L CA -2.191 52.368 54.840 -0.468 0.000 0.819 38 L CB 2.294 43.714 42.059 -1.065 0.000 1.339 38 L HN 0.541 nan 8.230 nan 0.000 0.420 39 P HA 0.406 nan 4.420 nan 0.000 0.276 39 P C -0.043 177.372 177.300 0.192 0.000 1.252 39 P CA 0.194 63.325 63.100 0.050 0.000 0.802 39 P CB 1.353 33.070 31.700 0.028 0.000 1.035 40 G N 0.967 109.883 108.800 0.193 0.000 2.725 40 G HA2 -0.159 3.809 3.960 0.014 0.000 0.220 40 G HA3 -0.159 3.809 3.960 0.014 0.000 0.220 40 G C -0.725 174.337 174.900 0.270 0.000 1.357 40 G CA -0.723 44.502 45.100 0.210 0.000 0.866 40 G HN 0.746 nan 8.290 nan 0.000 0.548 41 R N -0.263 120.330 120.500 0.155 0.000 2.532 41 R HA 0.606 4.954 4.340 0.014 0.000 0.272 41 R C 0.360 176.660 176.300 -0.000 0.000 1.032 41 R CA -0.072 56.059 56.100 0.052 0.000 1.089 41 R CB 0.943 31.206 30.300 -0.061 0.000 1.098 41 R HN 0.726 nan 8.270 nan 0.000 0.526 42 W N 0.653 121.788 121.300 -0.275 0.000 2.882 42 W HA 0.577 5.241 4.660 0.006 0.000 0.345 42 W C -1.207 175.155 176.519 -0.261 0.000 1.125 42 W CA -1.046 55.998 57.345 -0.501 0.000 1.167 42 W CB 0.644 29.540 29.460 -0.940 0.000 1.431 42 W HN 0.304 nan 8.180 nan 0.000 0.543 43 K N 2.054 122.451 120.400 -0.004 0.000 2.267 43 K HA 0.484 4.812 4.320 0.014 0.000 0.246 43 K C -2.433 174.282 176.600 0.192 0.000 0.954 43 K CA -1.728 54.522 56.287 -0.061 0.000 0.824 43 K CB 2.594 35.069 32.500 -0.042 0.000 1.167 43 K HN 0.100 nan 8.250 nan 0.000 0.431 44 P HA 0.218 nan 4.420 nan 0.000 0.282 44 P C -1.414 175.968 177.300 0.138 0.000 1.249 44 P CA -0.358 62.887 63.100 0.241 0.000 0.806 44 P CB 1.236 33.032 31.700 0.159 0.000 0.984 45 K N 2.106 122.587 120.400 0.136 0.000 2.546 45 K HA 0.531 4.859 4.320 0.014 0.000 0.264 45 K C -1.160 175.502 176.600 0.103 0.000 0.937 45 K CA -0.721 55.625 56.287 0.099 0.000 0.833 45 K CB 1.585 34.137 32.500 0.086 0.000 1.378 45 K HN 0.328 nan 8.250 nan 0.000 0.432 46 M N 5.318 124.987 119.600 0.115 0.000 2.243 46 M HA 0.432 4.920 4.480 0.014 0.000 0.324 46 M C -0.464 175.964 176.300 0.213 0.000 1.031 46 M CA -0.713 54.688 55.300 0.169 0.000 0.949 46 M CB 0.958 33.654 32.600 0.161 0.000 1.615 46 M HN 0.585 nan 8.290 nan 0.000 0.430 47 I N -0.224 120.457 120.570 0.185 0.000 2.509 47 I HA 0.920 5.099 4.170 0.014 0.000 0.293 47 I C 0.066 176.115 176.117 -0.114 0.000 1.020 47 I CA -0.844 60.499 61.300 0.073 0.000 1.088 47 I CB 2.156 40.164 38.000 0.013 0.000 1.267 47 I HN 0.654 nan 8.210 nan 0.000 0.430 48 G N 3.168 111.701 108.800 -0.446 0.000 2.372 48 G HA2 0.688 4.656 3.960 0.014 0.000 0.323 48 G HA3 0.688 4.656 3.960 0.014 0.000 0.323 48 G C -0.387 174.181 174.900 -0.552 0.000 1.152 48 G CA -0.577 43.832 45.100 -1.152 0.000 0.906 48 G HN 1.039 nan 8.290 nan 0.000 0.460 49 G N 0.457 108.993 108.800 -0.440 0.000 3.175 49 G HA2 0.425 4.393 3.960 0.014 0.000 0.255 49 G HA3 0.425 4.393 3.960 0.014 0.000 0.255 49 G C 0.944 175.728 174.900 -0.193 0.000 1.352 49 G CA -0.662 44.297 45.100 -0.235 0.000 1.037 49 G HN 0.635 nan 8.290 nan 0.000 0.556 50 I N -0.157 120.343 120.570 -0.116 0.000 2.335 50 I HA -0.055 4.123 4.170 0.014 0.000 0.251 50 I C 2.087 178.167 176.117 -0.062 0.000 1.129 50 I CA 1.821 63.074 61.300 -0.080 0.000 1.402 50 I CB 0.078 38.045 38.000 -0.055 0.000 1.069 50 I HN 0.482 nan 8.210 nan 0.000 0.424 51 G N -0.244 108.519 108.800 -0.061 0.000 3.126 51 G HA2 0.491 4.459 3.960 0.014 0.000 0.224 51 G HA3 0.491 4.459 3.960 0.014 0.000 0.224 51 G C 0.468 175.363 174.900 -0.009 0.000 1.142 51 G CA 0.459 45.542 45.100 -0.028 0.000 0.759 51 G HN 0.687 nan 8.290 nan 0.000 0.550 52 G N -0.742 108.028 108.800 -0.050 0.000 2.278 52 G HA2 0.229 4.197 3.960 0.014 0.000 0.265 52 G HA3 0.229 4.197 3.960 0.014 0.000 0.265 52 G C -1.341 173.510 174.900 -0.082 0.000 1.329 52 G CA -1.076 44.051 45.100 0.044 0.000 1.017 52 G HN 0.148 nan 8.290 nan 0.000 0.472 53 F N 0.702 120.654 119.950 0.003 0.000 2.507 53 F HA 0.846 5.380 4.527 0.011 0.000 0.327 53 F C 0.910 176.712 175.800 0.004 0.000 1.068 53 F CA -0.695 57.308 58.000 0.004 0.000 0.965 53 F CB 1.906 40.910 39.000 0.006 0.000 1.192 53 F HN 0.636 nan 8.300 nan 0.000 0.476 54 I N -1.183 119.492 120.570 0.175 0.000 2.865 54 I HA 0.589 4.767 4.170 0.014 0.000 0.302 54 I C -1.402 174.776 176.117 0.103 0.000 1.140 54 I CA -1.161 60.200 61.300 0.102 0.000 1.021 54 I CB 2.449 40.475 38.000 0.043 0.000 1.233 54 I HN 0.401 nan 8.210 nan 0.000 0.427 55 K N 4.131 124.575 120.400 0.072 0.000 2.201 55 K HA 0.644 4.973 4.320 0.014 0.000 0.278 55 K C -0.543 176.074 176.600 0.027 0.000 1.027 55 K CA -0.669 55.657 56.287 0.064 0.000 0.909 55 K CB 2.067 34.602 32.500 0.059 0.000 1.062 55 K HN 0.595 nan 8.250 nan 0.000 0.465 56 V N -0.280 119.652 119.914 0.030 0.000 3.141 56 V HA 0.576 4.704 4.120 0.014 0.000 0.312 56 V C -0.706 175.367 176.094 -0.035 0.000 1.157 56 V CA -1.378 60.913 62.300 -0.014 0.000 1.041 56 V CB 1.897 33.728 31.823 0.013 0.000 1.071 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.404 121.824 120.500 -0.134 0.000 2.294 57 R HA 0.494 4.843 4.340 0.014 0.000 0.319 57 R C -0.741 175.537 176.300 -0.036 0.000 0.984 57 R CA -0.450 55.513 56.100 -0.228 0.000 0.861 57 R CB 1.862 31.693 30.300 -0.781 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.315 123.137 119.800 0.037 0.000 2.314 58 Q HA 0.231 4.579 4.340 0.014 0.000 0.259 58 Q C -1.474 174.484 176.000 -0.071 0.000 0.951 58 Q CA -0.469 55.359 55.803 0.042 0.000 0.909 58 Q CB 0.786 29.566 28.738 0.070 0.000 1.236 58 Q HN 0.504 nan 8.270 nan 0.000 0.444 59 Y N 2.153 122.522 120.300 0.114 0.000 2.352 59 Y HA 0.347 4.904 4.550 0.011 0.000 0.339 59 Y C -0.183 175.760 175.900 0.071 0.000 0.992 59 Y CA -0.764 57.400 58.100 0.107 0.000 1.100 59 Y CB 1.587 40.095 38.460 0.080 0.000 1.192 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 1.637 122.154 120.400 0.195 0.000 2.272 60 D HA 0.172 4.820 4.640 0.014 0.000 0.247 60 D C -0.396 175.970 176.300 0.110 0.000 0.990 60 D CA -0.570 53.503 54.000 0.123 0.000 0.931 60 D CB 1.593 42.440 40.800 0.078 0.000 1.195 60 D HN 0.610 nan 8.370 nan 0.000 0.477 61 Q N 0.166 120.013 119.800 0.078 0.000 2.452 61 Q HA -0.169 4.179 4.340 0.014 0.000 0.318 61 Q C -0.945 175.090 176.000 0.059 0.000 1.386 61 Q CA 0.276 56.115 55.803 0.060 0.000 0.872 61 Q CB -0.626 28.143 28.738 0.052 0.000 1.151 61 Q HN 0.331 nan 8.270 nan 0.000 0.417 62 I N 1.531 122.137 120.570 0.060 0.000 2.353 62 I HA 0.202 4.380 4.170 0.014 0.000 0.293 62 I C 0.361 176.493 176.117 0.025 0.000 0.992 62 I CA -0.728 60.597 61.300 0.041 0.000 1.268 62 I CB 1.069 39.091 38.000 0.037 0.000 1.387 62 I HN 0.258 nan 8.210 nan 0.000 0.478 63 L N 8.370 129.602 121.223 0.015 0.000 2.319 63 L HA 0.488 4.836 4.340 0.014 0.000 0.280 63 L C -0.502 176.372 176.870 0.007 0.000 1.099 63 L CA 0.407 55.254 54.840 0.012 0.000 0.828 63 L CB 0.464 42.528 42.059 0.009 0.000 1.150 63 L HN 0.544 nan 8.230 nan 0.000 0.442 64 I N 4.237 124.815 120.570 0.013 0.000 2.644 64 I HA 0.367 4.546 4.170 0.014 0.000 0.291 64 I C -1.240 174.890 176.117 0.022 0.000 1.180 64 I CA -0.483 60.823 61.300 0.011 0.000 1.040 64 I CB 1.743 39.748 38.000 0.009 0.000 1.255 64 I HN 0.752 nan 8.210 nan 0.000 0.422 65 E N 7.865 128.078 120.200 0.021 0.000 2.156 65 E HA 0.519 4.877 4.350 0.014 0.000 0.279 65 E C -1.430 175.195 176.600 0.042 0.000 0.965 65 E CA -0.655 55.766 56.400 0.035 0.000 0.789 65 E CB 1.353 31.068 29.700 0.025 0.000 1.098 65 E HN 0.550 nan 8.360 nan 0.000 0.397 66 I N 4.495 125.105 120.570 0.067 0.000 2.382 66 I HA 0.173 4.351 4.170 0.014 0.000 0.285 66 I C -0.050 176.126 176.117 0.099 0.000 1.007 66 I CA -0.844 60.488 61.300 0.055 0.000 1.142 66 I CB 1.359 39.374 38.000 0.024 0.000 1.289 66 I HN 0.748 nan 8.210 nan 0.000 0.453 67 C N 5.450 124.797 119.300 0.079 0.000 4.268 67 C HA -0.181 4.287 4.460 0.014 0.000 0.299 67 C C 1.654 176.757 174.990 0.189 0.000 1.429 67 C CA 0.915 59.998 59.018 0.109 0.000 2.018 67 C CB -2.371 25.421 27.740 0.087 0.000 1.277 67 C HN 1.300 nan 8.230 nan 0.000 0.767 68 G N -1.557 107.315 108.800 0.120 0.000 2.241 68 G HA2 -0.240 3.728 3.960 0.014 0.000 0.244 68 G HA3 -0.240 3.728 3.960 0.014 0.000 0.244 68 G C -0.264 174.639 174.900 0.005 0.000 0.998 68 G CA 0.553 45.684 45.100 0.051 0.000 0.621 68 G HN 0.820 nan 8.290 nan 0.000 0.519 69 H N 1.478 120.549 119.070 0.002 0.000 2.620 69 H HA 0.563 5.128 4.556 0.014 0.000 0.313 69 H C 0.534 175.863 175.328 0.002 0.000 1.075 69 H CA 0.052 56.102 56.048 0.003 0.000 1.397 69 H CB 0.853 30.616 29.762 0.003 0.000 1.446 69 H HN 0.230 nan 8.280 nan 0.000 0.493 70 K N 2.208 122.654 120.400 0.075 0.000 2.276 70 K HA 0.639 4.967 4.320 0.014 0.000 0.283 70 K C -0.455 176.180 176.600 0.058 0.000 1.044 70 K CA -0.519 55.798 56.287 0.050 0.000 0.944 70 K CB 1.207 33.719 32.500 0.020 0.000 1.012 70 K HN 0.667 nan 8.250 nan 0.000 0.472 71 A N 3.650 126.498 122.820 0.046 0.000 2.454 71 A HA 0.727 5.055 4.320 0.014 0.000 0.302 71 A C -0.952 176.650 177.584 0.030 0.000 1.079 71 A CA -0.824 51.236 52.037 0.039 0.000 0.731 71 A CB 1.003 20.026 19.000 0.038 0.000 1.299 71 A HN 0.694 nan 8.150 nan 0.000 0.413 72 I N 1.512 122.099 120.570 0.029 0.000 2.497 72 I HA 0.618 4.796 4.170 0.014 0.000 0.284 72 I C 0.419 176.554 176.117 0.031 0.000 1.060 72 I CA -0.140 61.177 61.300 0.028 0.000 1.071 72 I CB 1.916 39.932 38.000 0.026 0.000 1.216 72 I HN 0.929 nan 8.210 nan 0.000 0.442 73 G N 3.323 112.144 108.800 0.036 0.000 2.650 73 G HA2 0.381 4.349 3.960 0.014 0.000 0.310 73 G HA3 0.381 4.349 3.960 0.014 0.000 0.310 73 G C -1.215 173.718 174.900 0.054 0.000 1.270 73 G CA -0.387 44.737 45.100 0.040 0.000 0.810 73 G HN 0.262 nan 8.290 nan 0.000 0.493 74 T N 0.474 115.062 114.554 0.056 0.000 2.832 74 T HA 0.510 4.868 4.350 0.014 0.000 0.296 74 T C -0.284 174.462 174.700 0.076 0.000 0.968 74 T CA 0.083 62.227 62.100 0.074 0.000 1.107 74 T CB 1.175 70.081 68.868 0.063 0.000 0.916 74 T HN 0.473 nan 8.240 nan 0.000 0.517 75 V N 5.229 125.209 119.914 0.110 0.000 2.588 75 V HA 0.458 4.586 4.120 0.014 0.000 0.304 75 V C -0.206 175.978 176.094 0.149 0.000 1.042 75 V CA -0.912 61.447 62.300 0.098 0.000 0.877 75 V CB 1.733 33.597 31.823 0.069 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 4.648 125.932 121.223 0.102 0.000 2.334 76 L HA 0.747 5.095 4.340 0.014 0.000 0.275 76 L C -0.711 176.209 176.870 0.083 0.000 1.036 76 L CA -0.856 54.047 54.840 0.104 0.000 0.807 76 L CB 1.894 43.990 42.059 0.060 0.000 1.231 76 L HN 0.331 nan 8.230 nan 0.000 0.438 77 V N 1.319 121.284 119.914 0.085 0.000 2.531 77 V HA 0.925 5.053 4.120 0.014 0.000 0.301 77 V C 0.228 176.307 176.094 -0.025 0.000 1.034 77 V CA -0.271 62.046 62.300 0.029 0.000 0.865 77 V CB 1.433 33.285 31.823 0.049 0.000 0.995 77 V HN 1.007 nan 8.190 nan 0.000 0.424 78 G N 4.542 113.323 108.800 -0.031 0.000 2.489 78 G HA2 0.498 4.466 3.960 0.014 0.000 0.305 78 G HA3 0.498 4.466 3.960 0.014 0.000 0.305 78 G C -3.058 171.824 174.900 -0.030 0.000 1.311 78 G CA -0.558 44.517 45.100 -0.041 0.000 0.813 78 G HN 0.398 nan 8.290 nan 0.000 0.480 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.276 177.567 177.300 -0.014 0.000 1.714 79 P CA 0.399 63.489 63.100 -0.017 0.000 0.908 79 P CB -0.311 31.382 31.700 -0.011 0.000 1.893 80 T N 1.132 115.677 114.554 -0.016 0.000 2.897 80 T HA 0.281 4.640 4.350 0.014 0.000 0.294 80 T C -1.423 173.268 174.700 -0.016 0.000 1.004 80 T CA -1.781 60.309 62.100 -0.016 0.000 1.106 80 T CB 0.720 69.578 68.868 -0.016 0.000 0.949 80 T HN -0.037 nan 8.240 nan 0.000 0.520 81 P HA 0.081 nan 4.420 nan 0.000 0.221 81 P C -0.228 177.063 177.300 -0.014 0.000 1.150 81 P CA 0.536 63.628 63.100 -0.015 0.000 0.800 81 P CB 0.052 31.743 31.700 -0.015 0.000 0.787 82 V N -5.609 114.295 119.914 -0.015 0.000 3.178 82 V HA 0.480 4.609 4.120 0.014 0.000 0.302 82 V C -1.093 174.992 176.094 -0.015 0.000 1.262 82 V CA -1.406 60.885 62.300 -0.014 0.000 1.030 82 V CB 1.823 33.638 31.823 -0.014 0.000 1.074 82 V HN -0.283 nan 8.190 nan 0.000 0.438 83 N N 1.910 120.601 118.700 -0.014 0.000 2.475 83 N HA 0.529 5.278 4.740 0.014 0.000 0.267 83 N C -0.780 174.723 175.510 -0.013 0.000 1.169 83 N CA 0.224 53.266 53.050 -0.013 0.000 0.947 83 N CB 1.136 39.615 38.487 -0.013 0.000 1.061 83 N HN 0.727 nan 8.380 nan 0.000 0.466 84 I N 3.166 123.729 120.570 -0.012 0.000 2.436 84 I HA 0.287 4.466 4.170 0.014 0.000 0.289 84 I C -0.271 175.841 176.117 -0.009 0.000 1.010 84 I CA -0.739 60.553 61.300 -0.013 0.000 1.098 84 I CB 1.684 39.675 38.000 -0.015 0.000 1.266 84 I HN 0.157 nan 8.210 nan 0.000 0.434 85 I N 5.637 126.201 120.570 -0.010 0.000 2.297 85 I HA 0.347 4.525 4.170 0.014 0.000 0.291 85 I C 0.860 176.971 176.117 -0.010 0.000 1.033 85 I CA 0.046 61.341 61.300 -0.008 0.000 1.253 85 I CB 0.599 38.592 38.000 -0.011 0.000 1.396 85 I HN 0.605 nan 8.210 nan 0.000 0.476 86 G N 5.693 114.490 108.800 -0.006 0.000 2.537 86 G HA2 0.355 4.324 3.960 0.014 0.000 0.297 86 G HA3 0.355 4.324 3.960 0.014 0.000 0.297 86 G C 0.923 175.819 174.900 -0.006 0.000 1.310 86 G CA -0.522 44.573 45.100 -0.007 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N 0.147 120.644 120.500 -0.006 0.000 2.127 87 R HA -0.154 4.194 4.340 0.014 0.000 0.238 87 R C 2.420 178.719 176.300 -0.000 0.000 1.134 87 R CA 1.529 57.626 56.100 -0.005 0.000 0.975 87 R CB -0.207 30.090 30.300 -0.004 0.000 0.865 87 R HN 0.720 nan 8.270 nan 0.000 0.447 88 N N 1.239 119.942 118.700 0.005 0.000 2.205 88 N HA -0.199 4.550 4.740 0.014 0.000 0.186 88 N C 1.564 177.080 175.510 0.009 0.000 1.015 88 N CA 1.511 54.567 53.050 0.010 0.000 0.862 88 N CB -0.284 38.212 38.487 0.016 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.171 121.056 121.223 0.006 0.000 2.408 89 L HA 0.210 4.559 4.340 0.014 0.000 0.215 89 L C 2.451 179.317 176.870 -0.006 0.000 1.081 89 L CA 0.010 54.853 54.840 0.005 0.000 0.840 89 L CB -0.150 41.913 42.059 0.007 0.000 1.002 89 L HN 0.001 nan 8.230 nan 0.000 0.468 90 L N 0.211 121.426 121.223 -0.013 0.000 2.079 90 L HA -0.191 4.158 4.340 0.014 0.000 0.210 90 L C 2.796 179.651 176.870 -0.024 0.000 1.081 90 L CA 1.961 56.786 54.840 -0.026 0.000 0.752 90 L CB -0.965 41.080 42.059 -0.024 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.694 110.853 114.554 -0.012 0.000 2.867 91 T HA -0.208 4.151 4.350 0.014 0.000 0.268 91 T C 1.773 176.471 174.700 -0.003 0.000 1.057 91 T CA 0.844 62.939 62.100 -0.007 0.000 1.136 91 T CB -0.233 68.634 68.868 -0.001 0.000 0.874 91 T HN 0.356 nan 8.240 nan 0.000 0.466 92 Q N 0.876 120.678 119.800 0.002 0.000 2.167 92 Q HA 0.058 4.406 4.340 0.014 0.000 0.202 92 Q C 2.286 178.297 176.000 0.019 0.000 0.970 92 Q CA 1.360 57.172 55.803 0.014 0.000 0.855 92 Q CB -0.386 28.364 28.738 0.021 0.000 0.911 92 Q HN 0.844 nan 8.270 nan 0.000 0.438 93 I N -4.186 116.380 120.570 -0.008 0.000 3.812 93 I HA 0.340 4.519 4.170 0.014 0.000 0.320 93 I C 0.809 176.888 176.117 -0.063 0.000 1.276 93 I CA 0.473 61.750 61.300 -0.038 0.000 1.164 93 I CB -0.082 37.827 38.000 -0.152 0.000 1.009 93 I HN 0.119 nan 8.210 nan 0.000 0.431 94 G N 1.633 110.416 108.800 -0.030 0.000 2.198 94 G HA2 -0.303 3.665 3.960 0.014 0.000 0.257 94 G HA3 -0.303 3.665 3.960 0.014 0.000 0.257 94 G C 0.183 175.057 174.900 -0.044 0.000 1.042 94 G CA 0.112 45.198 45.100 -0.024 0.000 0.791 94 G HN 0.602 nan 8.290 nan 0.000 0.502 95 C N 1.755 121.022 119.300 -0.055 0.000 2.593 95 C HA 0.823 5.292 4.460 0.014 0.000 0.409 95 C C 1.151 176.122 174.990 -0.032 0.000 1.304 95 C CA 0.785 59.771 59.018 -0.054 0.000 2.007 95 C CB -0.229 27.474 27.740 -0.060 0.000 2.614 95 C HN 1.153 nan 8.230 nan 0.000 0.585 96 T N 4.512 119.050 114.554 -0.026 0.000 2.896 96 T HA 0.589 4.947 4.350 0.014 0.000 0.297 96 T C -0.914 173.781 174.700 -0.007 0.000 1.108 96 T CA -0.799 61.290 62.100 -0.018 0.000 1.004 96 T CB 0.977 69.831 68.868 -0.023 0.000 1.159 96 T HN 0.611 nan 8.240 nan 0.000 0.499 97 L N 2.278 123.504 121.223 0.006 0.000 2.289 97 L HA 0.561 4.909 4.340 0.014 0.000 0.285 97 L C 0.024 176.912 176.870 0.030 0.000 1.049 97 L CA -0.807 54.059 54.840 0.043 0.000 0.804 97 L CB 0.962 43.072 42.059 0.085 0.000 1.195 97 L HN 0.689 nan 8.230 nan 0.000 0.428 98 N N 3.857 122.593 118.700 0.060 0.000 2.235 98 N HA 0.689 5.437 4.740 0.014 0.000 0.293 98 N C -1.191 174.395 175.510 0.126 0.000 1.083 98 N CA -0.319 52.725 53.050 -0.011 0.000 0.801 98 N CB 3.000 41.473 38.487 -0.023 0.000 1.559 98 N HN 0.425 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574