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 1qbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.327 177.300 0.044 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 Q N 0.893 120.718 119.800 0.042 0.000 2.261 2 Q HA 0.211 nan 4.340 nan 0.000 0.252 2 Q C -0.582 175.447 176.000 0.049 0.000 0.915 2 Q CA -0.327 55.501 55.803 0.042 0.000 0.915 2 Q CB 0.918 29.682 28.738 0.043 0.000 1.204 2 Q HN -0.004 8.291 8.270 0.043 0.000 0.421 3 V N 1.218 121.159 119.914 0.046 0.000 2.680 3 V HA 0.411 nan 4.120 nan 0.000 0.309 3 V C -0.424 175.706 176.094 0.060 0.000 1.052 3 V CA -1.189 61.144 62.300 0.055 0.000 0.908 3 V CB 2.000 33.849 31.823 0.042 0.000 1.001 3 V HN 0.045 8.258 8.190 0.037 0.000 0.431 4 T N 0.501 115.115 114.554 0.100 0.000 2.862 4 T HA 0.312 nan 4.350 nan 0.000 0.276 4 T C 0.555 175.262 174.700 0.011 0.000 0.974 4 T CA -1.403 60.756 62.100 0.098 0.000 0.966 4 T CB 1.323 70.384 68.868 0.323 0.000 1.072 4 T HN 0.055 8.369 8.240 0.124 0.000 0.538 5 L N -0.976 120.134 121.223 -0.189 0.000 3.110 5 L HA 0.353 nan 4.340 nan 0.000 0.266 5 L C 0.160 176.861 176.870 -0.282 0.000 1.257 5 L CA 0.096 54.810 54.840 -0.209 0.000 1.038 5 L CB -0.446 41.467 42.059 -0.244 0.000 1.395 5 L HN 0.461 8.484 8.230 -0.345 0.000 0.566 6 W N -0.905 120.396 121.300 0.001 0.000 2.425 6 W HA -0.185 nan 4.660 nan 0.000 0.277 6 W C 0.482 177.000 176.519 -0.001 0.000 1.231 6 W CA 1.116 58.462 57.345 0.000 0.000 1.248 6 W CB 0.210 29.672 29.460 0.002 0.000 1.117 6 W HN -0.112 8.021 8.180 0.060 0.084 0.568 7 Q N -1.799 118.114 119.800 0.188 0.000 2.528 7 Q HA 0.212 nan 4.340 nan 0.000 0.289 7 Q C -1.210 174.820 176.000 0.050 0.000 1.091 7 Q CA -1.505 54.363 55.803 0.108 0.000 0.797 7 Q CB 2.853 31.657 28.738 0.110 0.000 1.466 7 Q HN -0.769 7.587 8.270 0.171 0.017 0.436 8 R N 1.320 121.839 120.500 0.032 0.000 2.538 8 R HA 0.030 nan 4.340 nan 0.000 0.282 8 R C -1.693 174.616 176.300 0.016 0.000 1.009 8 R CA -1.143 54.964 56.100 0.011 0.000 1.063 8 R CB -0.695 29.610 30.300 0.008 0.000 0.945 8 R HN 0.193 8.486 8.270 0.037 0.000 0.414 9 P HA 0.047 nan 4.420 nan 0.000 0.268 9 P C -2.189 175.117 177.300 0.010 0.000 1.541 9 P CA -0.323 62.783 63.100 0.010 0.000 1.093 9 P CB -0.115 31.584 31.700 -0.001 0.000 1.551 10 L N 5.044 126.277 121.223 0.016 0.000 2.329 10 L HA 0.621 nan 4.340 nan 0.000 0.279 10 L C -1.105 175.776 176.870 0.017 0.000 1.014 10 L CA -0.781 54.067 54.840 0.013 0.000 0.814 10 L CB 2.662 44.729 42.059 0.013 0.000 1.257 10 L HN -0.505 7.738 8.230 0.021 0.000 0.424 11 V N -0.517 119.407 119.914 0.016 0.000 3.141 11 V HA 0.620 nan 4.120 nan 0.000 0.312 11 V C -1.623 174.480 176.094 0.016 0.000 1.157 11 V CA -2.795 59.518 62.300 0.022 0.000 1.041 11 V CB 4.432 36.274 31.823 0.032 0.000 1.071 11 V HN 0.767 8.964 8.190 0.012 0.000 0.441 12 T N 3.281 117.844 114.554 0.016 0.000 2.845 12 T HA 0.716 nan 4.350 nan 0.000 0.288 12 T C -1.036 173.671 174.700 0.011 0.000 0.980 12 T CA 0.556 62.661 62.100 0.009 0.000 1.071 12 T CB -0.115 68.756 68.868 0.005 0.000 0.941 12 T HN 0.376 8.628 8.240 0.021 0.000 0.487 13 I N -0.595 119.977 120.570 0.004 0.000 2.648 13 I HA 1.031 nan 4.170 nan 0.000 0.304 13 I C -2.456 173.658 176.117 -0.005 0.000 1.009 13 I CA -2.661 58.641 61.300 0.003 0.000 1.114 13 I CB 2.886 40.886 38.000 -0.001 0.000 1.293 13 I HN 1.081 9.168 8.210 -0.001 0.122 0.449 14 K N 4.477 124.873 120.400 -0.006 0.000 2.358 14 K HA 0.730 nan 4.320 nan 0.000 0.260 14 K C -2.368 174.222 176.600 -0.017 0.000 0.956 14 K CA -1.304 54.975 56.287 -0.013 0.000 0.834 14 K CB 3.066 35.559 32.500 -0.011 0.000 1.102 14 K HN 0.817 8.950 8.250 -0.000 0.117 0.431 15 I N 5.892 126.445 120.570 -0.028 0.000 2.478 15 I HA 0.373 nan 4.170 nan 0.000 0.287 15 I C -0.785 175.302 176.117 -0.049 0.000 1.042 15 I CA -1.311 59.965 61.300 -0.040 0.000 1.067 15 I CB 2.416 40.385 38.000 -0.052 0.000 1.233 15 I HN 0.914 9.006 8.210 -0.029 0.100 0.431 16 G N 9.180 117.952 108.800 -0.046 0.000 2.221 16 G HA2 -0.417 nan 3.960 nan 0.000 0.265 16 G HA3 -0.417 nan 3.960 nan 0.000 0.265 16 G C 0.102 174.981 174.900 -0.035 0.000 1.041 16 G CA 0.649 45.720 45.100 -0.048 0.000 0.807 16 G HN 1.011 9.278 8.290 -0.037 0.000 0.502 17 G N -3.065 105.719 108.800 -0.026 0.000 2.155 17 G HA2 -0.526 nan 3.960 nan 0.000 0.257 17 G HA3 -0.526 nan 3.960 nan 0.000 0.257 17 G C -0.630 174.256 174.900 -0.023 0.000 0.983 17 G CA 0.060 45.148 45.100 -0.020 0.000 0.676 17 G HN 0.279 8.542 8.290 -0.024 0.012 0.528 18 Q N -0.923 118.859 119.800 -0.029 0.000 2.342 18 Q HA 0.280 nan 4.340 nan 0.000 0.267 18 Q C -1.380 174.605 176.000 -0.025 0.000 1.038 18 Q CA -1.557 54.229 55.803 -0.028 0.000 0.832 18 Q CB 2.860 31.575 28.738 -0.037 0.000 1.323 18 Q HN -0.152 7.904 8.270 -0.034 0.194 0.448 19 L N 1.895 123.106 121.223 -0.020 0.000 2.289 19 L HA 0.566 nan 4.340 nan 0.000 0.285 19 L C -0.205 176.654 176.870 -0.018 0.000 1.049 19 L CA -0.866 53.964 54.840 -0.017 0.000 0.804 19 L CB -0.249 41.802 42.059 -0.013 0.000 1.195 19 L HN 0.263 8.481 8.230 -0.020 0.000 0.428 20 K N 2.668 123.058 120.400 -0.016 0.000 2.480 20 K HA 0.382 nan 4.320 nan 0.000 0.258 20 K C -2.238 174.356 176.600 -0.010 0.000 0.990 20 K CA -2.363 53.914 56.287 -0.016 0.000 0.857 20 K CB 4.327 36.814 32.500 -0.022 0.000 1.384 20 K HN 0.802 8.934 8.250 -0.014 0.109 0.446 21 E N 0.249 120.443 120.200 -0.009 0.000 2.207 21 E HA 0.818 nan 4.350 nan 0.000 0.270 21 E C -1.403 175.193 176.600 -0.006 0.000 0.927 21 E CA -1.123 55.275 56.400 -0.004 0.000 0.799 21 E CB 3.254 32.953 29.700 -0.001 0.000 1.172 21 E HN 0.334 8.687 8.360 -0.011 0.000 0.404 22 A N 1.406 124.225 122.820 -0.002 0.000 2.515 22 A HA 0.774 nan 4.320 nan 0.000 0.296 22 A C -2.705 174.878 177.584 -0.001 0.000 1.094 22 A CA -1.545 50.489 52.037 -0.004 0.000 0.718 22 A CB 3.786 22.783 19.000 -0.005 0.000 1.307 22 A HN 0.960 9.007 8.150 0.002 0.104 0.408 23 L N -0.047 121.174 121.223 -0.004 0.000 2.276 23 L HA 0.723 nan 4.340 nan 0.000 0.286 23 L C -1.672 175.194 176.870 -0.006 0.000 1.061 23 L CA -1.256 53.581 54.840 -0.005 0.000 0.807 23 L CB 2.349 44.403 42.059 -0.008 0.000 1.177 23 L HN 0.553 8.672 8.230 -0.007 0.107 0.429 24 L N 7.271 128.490 121.223 -0.006 0.000 2.325 24 L HA 0.368 nan 4.340 nan 0.000 0.284 24 L C -0.864 175.997 176.870 -0.014 0.000 1.089 24 L CA -0.779 54.056 54.840 -0.008 0.000 0.836 24 L CB -1.693 40.362 42.059 -0.008 0.000 1.184 24 L HN 0.224 8.452 8.230 -0.004 0.000 0.444 25 D N 5.537 125.928 120.400 -0.015 0.000 2.440 25 D HA 0.259 nan 4.640 nan 0.000 0.252 25 D C 0.804 177.092 176.300 -0.019 0.000 1.180 25 D CA -1.038 52.951 54.000 -0.019 0.000 0.894 25 D CB 2.354 43.145 40.800 -0.015 0.000 1.111 25 D HN 0.707 8.966 8.370 -0.012 0.104 0.544 26 T N 1.373 115.912 114.554 -0.026 0.000 2.977 26 T HA -0.064 nan 4.350 nan 0.000 0.271 26 T C 0.757 175.442 174.700 -0.024 0.000 1.105 26 T CA 1.751 63.836 62.100 -0.025 0.000 1.116 26 T CB -0.398 68.451 68.868 -0.033 0.000 0.878 26 T HN 0.415 8.636 8.240 -0.031 0.000 0.509 27 G N 0.454 109.238 108.800 -0.027 0.000 2.880 27 G HA2 0.027 nan 3.960 nan 0.000 0.209 27 G HA3 0.027 nan 3.960 nan 0.000 0.209 27 G C -1.509 173.382 174.900 -0.014 0.000 1.157 27 G CA -0.253 44.833 45.100 -0.023 0.000 0.779 27 G HN -0.442 8.006 8.290 -0.028 -0.174 0.539 28 A N 0.322 123.135 122.820 -0.011 0.000 2.260 28 A HA 0.319 nan 4.320 nan 0.000 0.308 28 A C -0.520 177.064 177.584 -0.000 0.000 1.254 28 A CA -1.243 50.792 52.037 -0.004 0.000 0.874 28 A CB 1.084 20.082 19.000 -0.003 0.000 1.153 28 A HN -0.350 7.627 8.150 -0.013 0.165 0.527 29 D N 4.359 124.761 120.400 0.004 0.000 2.144 29 D HA -0.219 nan 4.640 nan 0.000 0.200 29 D C -0.784 175.522 176.300 0.010 0.000 0.978 29 D CA 2.672 56.676 54.000 0.006 0.000 0.833 29 D CB 0.185 40.991 40.800 0.009 0.000 0.961 29 D HN 0.298 8.671 8.370 0.005 0.000 0.470 30 D N -3.838 116.569 120.400 0.012 0.000 2.340 30 D HA 0.200 nan 4.640 nan 0.000 0.240 30 D C -1.040 175.268 176.300 0.013 0.000 1.001 30 D CA -0.768 53.242 54.000 0.017 0.000 0.888 30 D CB 2.387 43.201 40.800 0.024 0.000 1.310 30 D HN -0.555 7.803 8.370 0.011 0.019 0.474 31 T N 2.479 117.043 114.554 0.015 0.000 2.780 31 T HA 0.173 nan 4.350 nan 0.000 0.294 31 T C -0.796 173.910 174.700 0.011 0.000 0.949 31 T CA 0.299 62.405 62.100 0.010 0.000 1.074 31 T CB 0.650 69.524 68.868 0.010 0.000 0.910 31 T HN -0.011 8.314 8.240 0.020 -0.072 0.501 32 V N 6.805 126.720 119.914 0.002 0.000 2.525 32 V HA 0.850 nan 4.120 nan 0.000 0.299 32 V C -1.728 174.357 176.094 -0.014 0.000 1.034 32 V CA -0.676 61.623 62.300 -0.002 0.000 0.863 32 V CB 1.766 33.588 31.823 -0.001 0.000 0.999 32 V HN 0.641 8.830 8.190 -0.002 0.000 0.423 33 L N 4.447 125.656 121.223 -0.023 0.000 2.333 33 L HA 0.713 nan 4.340 nan 0.000 0.269 33 L C -0.189 176.655 176.870 -0.044 0.000 1.010 33 L CA -1.743 53.075 54.840 -0.036 0.000 0.818 33 L CB 2.505 44.534 42.059 -0.050 0.000 1.306 33 L HN 1.107 9.214 8.230 -0.021 0.110 0.430 34 E N 1.340 121.514 120.200 -0.044 0.000 2.569 34 E HA -0.235 nan 4.350 nan 0.000 0.258 34 E C -0.813 175.751 176.600 -0.060 0.000 1.390 34 E CA 0.578 56.950 56.400 -0.047 0.000 1.049 34 E CB 0.666 30.342 29.700 -0.040 0.000 1.009 34 E HN 0.061 8.772 8.360 -0.040 -0.375 0.580 35 E N -1.591 118.574 120.200 -0.059 0.000 2.316 35 E HA 0.009 nan 4.350 nan 0.000 0.275 35 E C -0.611 175.949 176.600 -0.067 0.000 1.029 35 E CA 0.880 57.238 56.400 -0.070 0.000 0.871 35 E CB 0.463 30.125 29.700 -0.063 0.000 1.022 35 E HN 0.163 8.493 8.360 -0.051 0.000 0.418 36 M N -0.206 119.343 119.600 -0.084 0.000 2.880 36 M HA 0.294 nan 4.480 nan 0.000 0.269 36 M C -1.528 174.713 176.300 -0.099 0.000 1.248 36 M CA -1.065 54.186 55.300 -0.081 0.000 0.821 36 M CB 3.739 36.287 32.600 -0.087 0.000 1.650 36 M HN -0.111 8.118 8.290 -0.102 0.000 0.479 37 S N -0.012 115.637 115.700 -0.085 0.000 2.489 37 S HA 0.295 nan 4.470 nan 0.000 0.291 37 S C -0.940 173.585 174.600 -0.124 0.000 1.151 37 S CA -0.276 57.878 58.200 -0.077 0.000 1.082 37 S CB 0.789 63.972 63.200 -0.029 0.000 1.019 37 S HN 0.043 8.310 8.310 -0.071 0.000 0.492 38 L N 2.942 124.067 121.223 -0.164 0.000 2.370 38 L HA 0.487 nan 4.340 nan 0.000 0.266 38 L C -2.051 174.809 176.870 -0.016 0.000 1.002 38 L CA -3.476 51.215 54.840 -0.249 0.000 0.818 38 L CB 2.017 43.585 42.059 -0.819 0.000 1.325 38 L HN 0.393 8.568 8.230 -0.092 0.000 0.418 39 P HA 0.221 nan 4.420 nan 0.000 0.280 39 P C -0.855 176.611 177.300 0.278 0.000 1.244 39 P CA -0.414 62.767 63.100 0.134 0.000 0.784 39 P CB 0.583 32.327 31.700 0.074 0.000 0.913 40 G N 2.684 111.672 108.800 0.313 0.000 2.265 40 G HA2 -0.200 nan 3.960 nan 0.000 0.246 40 G HA3 -0.200 nan 3.960 nan 0.000 0.246 40 G C -1.839 173.227 174.900 0.276 0.000 1.299 40 G CA -0.544 44.726 45.100 0.284 0.000 1.117 40 G HN 0.008 8.461 8.290 0.272 0.000 0.485 41 R N 0.697 121.291 120.500 0.156 0.000 2.664 41 R HA 0.430 nan 4.340 nan 0.000 0.286 41 R C -1.698 174.523 176.300 -0.131 0.000 0.967 41 R CA -1.080 54.985 56.100 -0.058 0.000 0.933 41 R CB 1.869 32.126 30.300 -0.071 0.000 1.146 41 R HN 0.160 8.549 8.270 0.199 0.000 0.468 42 W N -1.937 119.143 121.300 -0.366 0.000 3.146 42 W HA 0.328 nan 4.660 nan 0.000 0.319 42 W C -2.011 174.351 176.519 -0.263 0.000 1.258 42 W CA -1.078 55.967 57.345 -0.500 0.000 1.189 42 W CB 1.700 30.522 29.460 -1.064 0.000 1.412 42 W HN -0.092 7.623 8.180 -0.775 0.000 0.567 43 K N -0.490 119.986 120.400 0.126 0.000 2.208 43 K HA 0.530 nan 4.320 nan 0.000 0.247 43 K C -2.284 174.517 176.600 0.336 0.000 0.953 43 K CA -3.312 53.013 56.287 0.063 0.000 0.837 43 K CB 1.250 33.760 32.500 0.017 0.000 1.131 43 K HN -0.103 8.248 8.250 0.169 0.000 0.431 44 P HA 0.255 nan 4.420 nan 0.000 0.275 44 P C -1.684 175.720 177.300 0.173 0.000 1.227 44 P CA -0.335 62.955 63.100 0.316 0.000 0.781 44 P CB 0.509 32.341 31.700 0.219 0.000 0.906 45 K N 2.457 122.946 120.400 0.147 0.000 2.556 45 K HA 0.304 nan 4.320 nan 0.000 0.274 45 K C -2.135 174.528 176.600 0.106 0.000 0.966 45 K CA -0.802 55.548 56.287 0.105 0.000 0.865 45 K CB 3.725 36.280 32.500 0.092 0.000 1.444 45 K HN 0.635 8.976 8.250 0.151 0.000 0.433 46 M N 2.934 122.596 119.600 0.103 0.000 2.465 46 M HA 0.777 nan 4.480 nan 0.000 0.316 46 M C -1.059 175.309 176.300 0.113 0.000 1.121 46 M CA -0.940 54.445 55.300 0.142 0.000 0.934 46 M CB 2.805 35.521 32.600 0.193 0.000 1.692 46 M HN 0.026 8.366 8.290 0.082 0.000 0.444 47 I N -3.758 116.891 120.570 0.131 0.000 2.934 47 I HA 0.610 nan 4.170 nan 0.000 0.306 47 I C -2.412 173.787 176.117 0.138 0.000 1.110 47 I CA -2.503 58.857 61.300 0.099 0.000 1.019 47 I CB 4.011 42.051 38.000 0.066 0.000 1.227 47 I HN 0.550 8.855 8.210 0.159 0.000 0.434 48 G N 0.440 109.302 108.800 0.104 0.000 2.471 48 G HA2 0.748 nan 3.960 nan 0.000 0.332 48 G HA3 0.748 nan 3.960 nan 0.000 0.332 48 G C -1.141 173.803 174.900 0.073 0.000 1.176 48 G CA -1.084 44.088 45.100 0.120 0.000 0.949 48 G HN 0.231 8.563 8.290 0.070 0.000 0.488 49 G N -2.055 106.788 108.800 0.071 0.000 2.827 49 G HA2 0.527 nan 3.960 nan 0.000 0.296 49 G HA3 0.527 nan 3.960 nan 0.000 0.296 49 G C -1.342 173.580 174.900 0.038 0.000 1.362 49 G CA -0.657 44.466 45.100 0.039 0.000 0.809 49 G HN -0.326 8.022 8.290 0.098 0.000 0.522 50 I N -1.684 118.898 120.570 0.021 0.000 2.886 50 I HA 0.293 nan 4.170 nan 0.000 0.299 50 I C 0.744 176.873 176.117 0.020 0.000 1.044 50 I CA -0.391 60.921 61.300 0.020 0.000 1.310 50 I CB 0.987 38.992 38.000 0.008 0.000 1.441 50 I HN 0.348 8.566 8.210 0.013 0.000 0.578 51 G N 2.939 111.753 108.800 0.022 0.000 5.005 51 G HA2 -0.232 nan 3.960 nan 0.000 0.251 51 G HA3 -0.232 nan 3.960 nan 0.000 0.251 51 G C -0.806 174.118 174.900 0.041 0.000 1.536 51 G CA -0.331 44.779 45.100 0.016 0.000 1.060 51 G HN 0.495 8.801 8.290 0.026 0.000 0.683 52 G N 0.227 109.061 108.800 0.057 0.000 2.818 52 G HA2 0.047 nan 3.960 nan 0.000 0.109 52 G HA3 0.047 nan 3.960 nan 0.000 0.109 52 G C -3.407 171.627 174.900 0.224 0.000 1.206 52 G CA -0.018 45.176 45.100 0.156 0.000 1.243 52 G HN -0.409 7.871 8.290 0.035 0.031 0.609 53 F N -1.240 118.710 119.950 -0.000 0.000 2.588 53 F HA 1.027 nan 4.527 nan 0.000 0.310 53 F C -1.463 174.338 175.800 0.001 0.000 1.082 53 F CA -2.711 55.290 58.000 0.001 0.000 0.929 53 F CB 2.680 41.682 39.000 0.003 0.000 1.254 53 F HN -0.229 7.904 8.300 -0.279 0.000 0.455 54 I N -4.577 116.003 120.570 0.016 0.000 3.067 54 I HA 0.613 nan 4.170 nan 0.000 0.312 54 I C -2.221 173.920 176.117 0.040 0.000 1.073 54 I CA -1.935 59.313 61.300 -0.086 0.000 1.016 54 I CB 3.966 41.926 38.000 -0.067 0.000 1.227 54 I HN 0.901 9.198 8.210 0.145 0.000 0.456 55 K N 2.168 122.569 120.400 0.002 0.000 2.274 55 K HA 0.587 nan 4.320 nan 0.000 0.262 55 K C -1.662 174.945 176.600 0.013 0.000 0.961 55 K CA -1.231 55.088 56.287 0.053 0.000 0.833 55 K CB 1.633 34.169 32.500 0.059 0.000 1.102 55 K HN -0.200 8.018 8.250 -0.053 0.000 0.436 56 V N 0.318 120.248 119.914 0.026 0.000 3.141 56 V HA 0.762 nan 4.120 nan 0.000 0.312 56 V C -1.979 174.090 176.094 -0.041 0.000 1.157 56 V CA -3.270 59.017 62.300 -0.022 0.000 1.041 56 V CB 4.386 36.212 31.823 0.005 0.000 1.071 56 V HN 1.113 9.224 8.190 0.064 0.117 0.441 57 R N -1.152 119.252 120.500 -0.159 0.000 2.312 57 R HA 0.467 nan 4.340 nan 0.000 0.311 57 R C -1.277 175.037 176.300 0.025 0.000 1.004 57 R CA -1.081 54.873 56.100 -0.244 0.000 0.902 57 R CB 1.499 31.335 30.300 -0.774 0.000 1.073 57 R HN 0.559 8.627 8.270 -0.155 0.109 0.457 58 Q N 5.446 125.319 119.800 0.122 0.000 2.466 58 Q HA 0.319 nan 4.340 nan 0.000 0.242 58 Q C -1.330 174.752 176.000 0.137 0.000 1.046 58 Q CA -1.315 54.575 55.803 0.144 0.000 0.841 58 Q CB 0.041 28.854 28.738 0.125 0.000 1.193 58 Q HN 0.794 9.106 8.270 0.248 0.106 0.508 59 Y N 7.471 127.841 120.300 0.116 0.000 2.334 59 Y HA 0.193 nan 4.550 nan 0.000 0.328 59 Y C -1.476 174.471 175.900 0.078 0.000 1.130 59 Y CA -0.247 57.927 58.100 0.123 0.000 1.163 59 Y CB 1.872 40.383 38.460 0.085 0.000 1.207 59 Y HN 0.619 9.163 8.280 0.441 0.000 0.471 60 D N -0.320 120.214 120.400 0.225 0.000 2.614 60 D HA -0.021 nan 4.640 nan 0.000 0.264 60 D C -0.875 175.497 176.300 0.120 0.000 1.092 60 D CA -1.809 52.277 54.000 0.143 0.000 1.071 60 D CB 2.318 43.175 40.800 0.096 0.000 1.443 60 D HN 0.048 8.552 8.370 0.223 0.000 0.528 61 Q N -2.038 117.811 119.800 0.082 0.000 2.453 61 Q HA -0.342 nan 4.340 nan 0.000 0.294 61 Q C -0.780 175.257 176.000 0.062 0.000 1.295 61 Q CA 0.828 56.669 55.803 0.064 0.000 0.853 61 Q CB -0.866 27.906 28.738 0.056 0.000 1.193 61 Q HN 0.386 8.699 8.270 0.072 0.000 0.461 62 I N -0.207 120.400 120.570 0.061 0.000 2.331 62 I HA 0.045 nan 4.170 nan 0.000 0.292 62 I C -0.929 175.201 176.117 0.021 0.000 0.998 62 I CA -2.199 59.123 61.300 0.037 0.000 1.267 62 I CB 0.659 38.675 38.000 0.026 0.000 1.386 62 I HN 0.281 8.419 8.210 0.065 0.110 0.476 63 L N 8.354 129.585 121.223 0.014 0.000 2.319 63 L HA 0.427 nan 4.340 nan 0.000 0.280 63 L C -1.820 175.051 176.870 0.003 0.000 1.099 63 L CA 0.224 55.071 54.840 0.011 0.000 0.828 63 L CB 0.682 42.747 42.059 0.010 0.000 1.150 63 L HN 0.320 8.557 8.230 0.011 0.000 0.442 64 I N 5.848 126.423 120.570 0.009 0.000 2.569 64 I HA 0.438 nan 4.170 nan 0.000 0.296 64 I C -1.603 174.524 176.117 0.017 0.000 1.028 64 I CA -1.337 59.967 61.300 0.006 0.000 1.082 64 I CB 2.800 40.803 38.000 0.006 0.000 1.264 64 I HN 1.012 9.123 8.210 0.016 0.109 0.429 65 E N 4.387 124.594 120.200 0.012 0.000 2.151 65 E HA 0.653 nan 4.350 nan 0.000 0.275 65 E C -1.151 175.467 176.600 0.030 0.000 0.936 65 E CA -1.205 55.208 56.400 0.021 0.000 0.777 65 E CB 2.473 32.176 29.700 0.005 0.000 1.108 65 E HN 0.582 8.944 8.360 0.003 0.000 0.401 66 I N 3.342 123.949 120.570 0.062 0.000 2.439 66 I HA 0.384 nan 4.170 nan 0.000 0.283 66 I C -0.009 176.187 176.117 0.131 0.000 1.023 66 I CA -1.131 60.216 61.300 0.078 0.000 1.100 66 I CB 0.513 38.560 38.000 0.078 0.000 1.238 66 I HN 0.719 8.981 8.210 0.087 0.000 0.445 67 C N 9.027 128.372 119.300 0.075 0.000 0.168 67 C HA -0.294 nan 4.460 nan 0.000 0.017 67 C C 0.451 175.405 174.990 -0.061 0.000 0.171 67 C CA 2.468 61.509 59.018 0.037 0.000 0.499 67 C CB -1.018 26.788 27.740 0.109 0.000 3.212 67 C HN 0.769 9.028 8.230 0.048 0.000 1.118 68 G N 1.649 110.293 108.800 -0.260 0.000 3.327 68 G HA2 0.014 nan 3.960 nan 0.000 0.240 68 G HA3 0.014 nan 3.960 nan 0.000 0.240 68 G C -1.329 173.356 174.900 -0.359 0.000 1.222 68 G CA -0.152 44.767 45.100 -0.302 0.000 0.871 68 G HN 0.247 8.322 8.290 -0.359 0.000 0.525 69 H N 1.124 120.196 119.070 0.003 0.000 2.476 69 H HA 0.224 nan 4.556 nan 0.000 0.328 69 H C -0.928 174.401 175.328 0.002 0.000 1.073 69 H CA -1.006 55.044 56.048 0.003 0.000 1.229 69 H CB 1.768 31.533 29.762 0.004 0.000 1.432 69 H HN -0.339 7.731 8.280 -0.011 0.203 0.477 70 K N 3.433 123.894 120.400 0.102 0.000 2.087 70 K HA 0.600 nan 4.320 nan 0.000 0.255 70 K C -1.429 175.210 176.600 0.065 0.000 0.988 70 K CA -0.575 55.749 56.287 0.061 0.000 0.915 70 K CB 1.631 34.153 32.500 0.035 0.000 1.043 70 K HN 0.553 8.865 8.250 0.103 0.000 0.457 71 A N 0.975 123.821 122.820 0.044 0.000 2.594 71 A HA 0.418 nan 4.320 nan 0.000 0.296 71 A C -2.548 175.053 177.584 0.028 0.000 1.056 71 A CA 0.066 52.125 52.037 0.036 0.000 0.693 71 A CB 3.483 22.504 19.000 0.034 0.000 1.278 71 A HN 0.578 8.750 8.150 0.037 0.000 0.408 72 I N 0.514 121.100 120.570 0.026 0.000 2.418 72 I HA 0.640 nan 4.170 nan 0.000 0.287 72 I C -0.744 175.391 176.117 0.029 0.000 1.008 72 I CA -1.111 60.205 61.300 0.027 0.000 1.104 72 I CB 1.835 39.851 38.000 0.027 0.000 1.264 72 I HN -0.079 8.413 8.210 0.026 -0.267 0.438 73 G N 6.297 115.117 108.800 0.032 0.000 2.749 73 G HA2 0.348 nan 3.960 nan 0.000 0.300 73 G HA3 0.348 nan 3.960 nan 0.000 0.300 73 G C -2.248 172.682 174.900 0.050 0.000 1.352 73 G CA -0.794 44.328 45.100 0.036 0.000 0.789 73 G HN 0.333 8.543 8.290 0.032 0.099 0.509 74 T N 1.837 116.423 114.554 0.053 0.000 2.832 74 T HA 0.529 nan 4.350 nan 0.000 0.296 74 T C -0.532 174.210 174.700 0.069 0.000 0.968 74 T CA 0.448 62.592 62.100 0.073 0.000 1.107 74 T CB 0.301 69.207 68.868 0.063 0.000 0.916 74 T HN 0.021 8.287 8.240 0.044 0.000 0.517 75 V N 0.444 120.416 119.914 0.096 0.000 2.709 75 V HA 1.006 nan 4.120 nan 0.000 0.308 75 V C -2.062 174.098 176.094 0.109 0.000 1.062 75 V CA -2.289 60.054 62.300 0.070 0.000 0.901 75 V CB 2.965 34.802 31.823 0.024 0.000 1.003 75 V HN 1.023 9.191 8.190 0.144 0.109 0.425 76 L N 4.702 125.965 121.223 0.067 0.000 2.322 76 L HA 0.771 nan 4.340 nan 0.000 0.281 76 L C -1.251 175.638 176.870 0.031 0.000 1.014 76 L CA -1.285 53.597 54.840 0.071 0.000 0.815 76 L CB 1.837 43.925 42.059 0.048 0.000 1.247 76 L HN 0.199 8.453 8.230 0.040 0.000 0.421 77 V N 2.191 122.119 119.914 0.025 0.000 2.448 77 V HA 0.795 nan 4.120 nan 0.000 0.295 77 V C -0.885 175.164 176.094 -0.074 0.000 1.025 77 V CA -1.662 60.615 62.300 -0.037 0.000 0.859 77 V CB 1.733 33.521 31.823 -0.058 0.000 0.988 77 V HN 0.731 8.841 8.190 0.056 0.113 0.431 78 G N 4.026 112.785 108.800 -0.068 0.000 2.335 78 G HA2 0.302 nan 3.960 nan 0.000 0.291 78 G HA3 0.302 nan 3.960 nan 0.000 0.291 78 G C -3.578 171.288 174.900 -0.057 0.000 1.261 78 G CA 1.144 46.200 45.100 -0.073 0.000 0.871 78 G HN 0.959 9.214 8.290 -0.058 0.000 0.491 79 P HA 0.173 nan 4.420 nan 0.000 0.219 79 P C -1.625 175.649 177.300 -0.044 0.000 1.832 79 P CA -0.880 62.190 63.100 -0.051 0.000 1.014 79 P CB -1.491 30.173 31.700 -0.059 0.000 1.939 80 T N 2.834 117.366 114.554 -0.037 0.000 2.922 80 T HA 0.375 nan 4.350 nan 0.000 0.285 80 T C -1.253 173.429 174.700 -0.029 0.000 1.005 80 T CA -3.501 58.581 62.100 -0.030 0.000 1.061 80 T CB 1.079 69.933 68.868 -0.023 0.000 1.007 80 T HN -0.216 7.933 8.240 -0.038 0.068 0.502 81 P HA 0.177 nan 4.420 nan 0.000 0.255 81 P C -2.036 175.252 177.300 -0.020 0.000 1.248 81 P CA 0.223 63.309 63.100 -0.024 0.000 0.807 81 P CB 0.241 31.928 31.700 -0.022 0.000 1.150 82 V N -0.674 119.228 119.914 -0.020 0.000 3.048 82 V HA 0.176 nan 4.120 nan 0.000 0.303 82 V C -2.583 173.500 176.094 -0.017 0.000 1.214 82 V CA -1.687 60.603 62.300 -0.017 0.000 0.984 82 V CB 3.928 35.743 31.823 -0.014 0.000 1.054 82 V HN -0.712 7.416 8.190 -0.020 0.050 0.430 83 N N 5.017 123.706 118.700 -0.017 0.000 2.514 83 N HA 0.533 nan 4.740 nan 0.000 0.277 83 N C -1.144 174.358 175.510 -0.013 0.000 1.126 83 N CA 0.511 53.550 53.050 -0.018 0.000 0.978 83 N CB 0.937 39.413 38.487 -0.019 0.000 1.106 83 N HN 0.301 8.671 8.380 -0.016 0.000 0.461 84 I N 3.233 123.796 120.570 -0.012 0.000 2.466 84 I HA 0.550 nan 4.170 nan 0.000 0.289 84 I C -1.195 174.918 176.117 -0.006 0.000 1.026 84 I CA -0.958 60.337 61.300 -0.009 0.000 1.078 84 I CB 3.228 41.223 38.000 -0.008 0.000 1.249 84 I HN 1.011 9.098 8.210 -0.013 0.115 0.429 85 I N 7.090 127.657 120.570 -0.005 0.000 2.315 85 I HA 0.472 nan 4.170 nan 0.000 0.291 85 I C -0.930 175.185 176.117 -0.004 0.000 1.006 85 I CA -2.369 58.929 61.300 -0.003 0.000 1.265 85 I CB -0.772 37.227 38.000 -0.001 0.000 1.387 85 I HN 1.000 9.097 8.210 -0.006 0.110 0.475 86 G N 5.241 114.040 108.800 -0.001 0.000 3.119 86 G HA2 0.674 nan 3.960 nan 0.000 0.206 86 G HA3 0.674 nan 3.960 nan 0.000 0.206 86 G C 0.096 174.995 174.900 -0.002 0.000 1.313 86 G CA -1.252 43.847 45.100 -0.002 0.000 1.010 86 G HN 0.418 8.709 8.290 0.002 0.000 0.578 87 R N 0.923 121.422 120.500 -0.001 0.000 2.115 87 R HA -0.316 nan 4.340 nan 0.000 0.230 87 R C 2.609 178.909 176.300 0.001 0.000 1.111 87 R CA 3.903 60.002 56.100 -0.002 0.000 0.976 87 R CB 0.104 30.403 30.300 -0.001 0.000 0.870 87 R HN 0.869 9.024 8.270 -0.000 0.115 0.445 88 N N -0.350 118.354 118.700 0.006 0.000 2.272 88 N HA -0.264 nan 4.740 nan 0.000 0.185 88 N C 0.915 176.429 175.510 0.007 0.000 1.014 88 N CA 2.896 55.952 53.050 0.009 0.000 0.870 88 N CB -0.552 37.944 38.487 0.015 0.000 0.975 88 N HN -0.226 8.158 8.380 0.007 0.000 0.433 89 L N -3.006 118.220 121.223 0.004 0.000 2.537 89 L HA 0.137 nan 4.340 nan 0.000 0.224 89 L C 1.372 178.237 176.870 -0.009 0.000 1.065 89 L CA 0.988 55.829 54.840 0.002 0.000 0.860 89 L CB 0.909 42.971 42.059 0.006 0.000 1.086 89 L HN -0.480 7.614 8.230 0.003 0.138 0.482 90 L N -0.222 120.993 121.223 -0.013 0.000 2.201 90 L HA -0.408 nan 4.340 nan 0.000 0.212 90 L C 1.805 178.657 176.870 -0.031 0.000 1.105 90 L CA 3.878 58.702 54.840 -0.026 0.000 0.775 90 L CB -0.701 41.345 42.059 -0.022 0.000 0.913 90 L HN 0.584 8.701 8.230 -0.008 0.109 0.440 91 T N 0.192 114.735 114.554 -0.018 0.000 2.833 91 T HA -0.273 nan 4.350 nan 0.000 0.269 91 T C 2.102 176.790 174.700 -0.019 0.000 1.054 91 T CA 4.151 66.241 62.100 -0.016 0.000 1.135 91 T CB -0.546 68.319 68.868 -0.006 0.000 0.869 91 T HN -0.044 8.185 8.240 -0.011 0.005 0.466 92 Q N -0.750 119.041 119.800 -0.015 0.000 2.187 92 Q HA -0.107 nan 4.340 nan 0.000 0.199 92 Q C 1.697 177.681 176.000 -0.026 0.000 0.957 92 Q CA 2.188 57.984 55.803 -0.010 0.000 0.857 92 Q CB 0.660 29.400 28.738 0.004 0.000 0.929 92 Q HN -0.225 7.875 8.270 -0.012 0.162 0.453 93 I N -8.174 112.361 120.570 -0.058 0.000 3.428 93 I HA 0.063 nan 4.170 nan 0.000 0.286 93 I C 0.130 176.125 176.117 -0.204 0.000 1.287 93 I CA 0.339 61.552 61.300 -0.145 0.000 1.396 93 I CB 0.281 38.163 38.000 -0.196 0.000 1.062 93 I HN -0.494 7.688 8.210 -0.047 0.000 0.471 94 G N -1.487 107.246 108.800 -0.112 0.000 2.140 94 G HA2 -0.371 nan 3.960 nan 0.000 0.211 94 G HA3 -0.371 nan 3.960 nan 0.000 0.211 94 G C -0.880 173.971 174.900 -0.082 0.000 1.013 94 G CA -0.309 44.739 45.100 -0.087 0.000 0.705 94 G HN -0.758 7.323 8.290 -0.077 0.164 0.508 95 A N -0.901 121.873 122.820 -0.078 0.000 2.354 95 A HA 0.268 nan 4.320 nan 0.000 0.269 95 A C -0.370 177.199 177.584 -0.025 0.000 1.109 95 A CA 0.354 52.358 52.037 -0.056 0.000 0.800 95 A CB 0.758 19.726 19.000 -0.053 0.000 1.045 95 A HN -0.168 7.938 8.150 -0.073 0.000 0.489 96 T N -0.230 114.317 114.554 -0.011 0.000 2.926 96 T HA 0.222 nan 4.350 nan 0.000 0.289 96 T C -0.875 173.840 174.700 0.025 0.000 1.054 96 T CA -0.982 61.124 62.100 0.009 0.000 1.015 96 T CB 1.354 70.229 68.868 0.011 0.000 1.167 96 T HN 0.057 8.288 8.240 -0.014 0.000 0.526 97 L N 1.033 122.289 121.223 0.054 0.000 2.329 97 L HA 0.380 nan 4.340 nan 0.000 0.279 97 L C -0.803 176.156 176.870 0.148 0.000 1.014 97 L CA -0.897 53.995 54.840 0.086 0.000 0.814 97 L CB 2.064 44.175 42.059 0.086 0.000 1.257 97 L HN 0.124 8.389 8.230 0.059 0.000 0.424 98 N N 3.882 122.674 118.700 0.155 0.000 2.258 98 N HA 0.380 nan 4.740 nan 0.000 0.299 98 N C -1.677 173.994 175.510 0.267 0.000 1.047 98 N CA -0.130 53.013 53.050 0.156 0.000 0.814 98 N CB 2.334 40.857 38.487 0.059 0.000 1.413 98 N HN 0.273 8.724 8.380 0.118 0.000 0.478 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 8.256 8.300 -0.074 0.000 0.574