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 1qbt_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 0.000 177.333 177.300 0.055 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 Q N 1.150 120.979 119.800 0.050 0.000 2.282 2 Q HA 0.355 nan 4.340 nan 0.000 0.260 2 Q C -0.917 175.117 176.000 0.056 0.000 0.964 2 Q CA -0.476 55.357 55.803 0.050 0.000 0.880 2 Q CB 1.137 29.905 28.738 0.050 0.000 1.286 2 Q HN 0.058 8.357 8.270 0.047 0.000 0.445 3 V N 0.507 120.455 119.914 0.056 0.000 2.656 3 V HA 0.432 nan 4.120 nan 0.000 0.307 3 V C -0.245 175.893 176.094 0.073 0.000 1.051 3 V CA -1.086 61.253 62.300 0.064 0.000 0.893 3 V CB 1.572 33.427 31.823 0.053 0.000 0.999 3 V HN 0.096 8.316 8.190 0.051 0.000 0.426 4 T N 0.755 115.377 114.554 0.113 0.000 2.824 4 T HA 0.277 nan 4.350 nan 0.000 0.277 4 T C 0.524 175.274 174.700 0.085 0.000 0.975 4 T CA -1.334 60.853 62.100 0.145 0.000 0.966 4 T CB 1.204 70.269 68.868 0.328 0.000 1.054 4 T HN 0.071 8.387 8.240 0.126 0.000 0.533 5 L N -0.772 120.415 121.223 -0.059 0.000 3.110 5 L HA 0.368 nan 4.340 nan 0.000 0.266 5 L C 0.033 176.773 176.870 -0.217 0.000 1.257 5 L CA 0.134 54.889 54.840 -0.142 0.000 1.038 5 L CB -0.298 41.640 42.059 -0.201 0.000 1.395 5 L HN 0.450 8.586 8.230 -0.157 0.000 0.566 6 W N -1.135 120.165 121.300 0.000 0.000 2.678 6 W HA -0.102 nan 4.660 nan 0.000 0.256 6 W C 0.493 177.011 176.519 -0.002 0.000 1.280 6 W CA 0.816 58.161 57.345 -0.001 0.000 1.345 6 W CB 0.125 29.585 29.460 0.001 0.000 1.118 6 W HN -0.197 8.078 8.180 0.277 0.071 0.629 7 Q N -1.345 118.560 119.800 0.174 0.000 2.484 7 Q HA 0.199 nan 4.340 nan 0.000 0.285 7 Q C -1.029 175.001 176.000 0.051 0.000 1.097 7 Q CA -1.236 54.630 55.803 0.105 0.000 0.802 7 Q CB 2.130 30.932 28.738 0.107 0.000 1.444 7 Q HN -0.796 7.512 8.270 0.146 0.050 0.429 8 R N 1.698 122.218 120.500 0.032 0.000 2.522 8 R HA 0.135 nan 4.340 nan 0.000 0.284 8 R C -1.721 174.590 176.300 0.019 0.000 1.032 8 R CA -1.446 54.662 56.100 0.014 0.000 1.049 8 R CB -0.512 29.793 30.300 0.009 0.000 0.956 8 R HN 0.280 8.572 8.270 0.037 0.000 0.422 9 P HA 0.122 nan 4.420 nan 0.000 0.256 9 P C -1.976 175.334 177.300 0.017 0.000 1.689 9 P CA -0.258 62.853 63.100 0.018 0.000 1.124 9 P CB -0.516 31.191 31.700 0.011 0.000 1.766 10 L N 4.091 125.326 121.223 0.020 0.000 2.309 10 L HA 0.666 nan 4.340 nan 0.000 0.282 10 L C -0.466 176.416 176.870 0.021 0.000 1.036 10 L CA -0.890 53.960 54.840 0.017 0.000 0.806 10 L CB 1.455 43.522 42.059 0.014 0.000 1.220 10 L HN -0.433 7.795 8.230 0.023 0.016 0.429 11 V N -1.072 118.854 119.914 0.021 0.000 2.960 11 V HA 0.603 nan 4.120 nan 0.000 0.315 11 V C -1.163 174.941 176.094 0.017 0.000 1.087 11 V CA -3.046 59.268 62.300 0.024 0.000 0.982 11 V CB 3.853 35.699 31.823 0.038 0.000 1.039 11 V HN 0.912 9.002 8.190 0.018 0.111 0.437 12 T N 4.165 118.727 114.554 0.013 0.000 2.869 12 T HA 0.665 nan 4.350 nan 0.000 0.295 12 T C -0.926 173.780 174.700 0.009 0.000 0.987 12 T CA 0.938 63.042 62.100 0.006 0.000 1.109 12 T CB -0.309 68.559 68.868 -0.000 0.000 0.932 12 T HN 0.387 8.635 8.240 0.013 0.000 0.518 13 I N -1.107 119.466 120.570 0.006 0.000 2.646 13 I HA 1.024 nan 4.170 nan 0.000 0.299 13 I C -2.537 173.579 176.117 -0.002 0.000 1.036 13 I CA -2.399 58.906 61.300 0.008 0.000 1.074 13 I CB 3.096 41.102 38.000 0.010 0.000 1.258 13 I HN 0.958 9.059 8.210 0.002 0.110 0.430 14 K N 3.704 124.102 120.400 -0.002 0.000 2.323 14 K HA 0.794 nan 4.320 nan 0.000 0.259 14 K C -2.346 174.247 176.600 -0.011 0.000 0.947 14 K CA -1.455 54.826 56.287 -0.009 0.000 0.819 14 K CB 3.463 35.957 32.500 -0.010 0.000 1.109 14 K HN 0.808 8.940 8.250 0.004 0.121 0.429 15 I N 4.937 125.494 120.570 -0.021 0.000 2.569 15 I HA 0.367 nan 4.170 nan 0.000 0.290 15 I C -0.941 175.150 176.117 -0.044 0.000 1.088 15 I CA -1.249 60.032 61.300 -0.032 0.000 1.047 15 I CB 3.093 41.071 38.000 -0.038 0.000 1.237 15 I HN 0.742 8.938 8.210 -0.023 0.000 0.421 16 G N 8.321 117.093 108.800 -0.048 0.000 2.341 16 G HA2 -0.382 nan 3.960 nan 0.000 0.292 16 G HA3 -0.382 nan 3.960 nan 0.000 0.292 16 G C -0.202 174.675 174.900 -0.040 0.000 1.021 16 G CA 1.088 46.156 45.100 -0.054 0.000 0.905 16 G HN 1.103 9.368 8.290 -0.042 0.000 0.508 17 G N -3.377 105.406 108.800 -0.028 0.000 2.179 17 G HA2 -0.432 nan 3.960 nan 0.000 0.260 17 G HA3 -0.432 nan 3.960 nan 0.000 0.260 17 G C -0.679 174.208 174.900 -0.022 0.000 0.977 17 G CA -0.015 45.072 45.100 -0.022 0.000 0.641 17 G HN 0.284 8.533 8.290 -0.026 0.026 0.533 18 Q N -1.137 118.647 119.800 -0.027 0.000 2.377 18 Q HA 0.263 nan 4.340 nan 0.000 0.271 18 Q C -1.585 174.403 176.000 -0.021 0.000 1.077 18 Q CA -1.606 54.182 55.803 -0.025 0.000 0.820 18 Q CB 3.284 32.003 28.738 -0.031 0.000 1.347 18 Q HN 0.052 8.116 8.270 -0.031 0.188 0.444 19 L N 1.752 122.965 121.223 -0.018 0.000 2.282 19 L HA 0.446 nan 4.340 nan 0.000 0.288 19 L C -0.589 176.273 176.870 -0.014 0.000 1.033 19 L CA -0.333 54.499 54.840 -0.014 0.000 0.807 19 L CB 0.442 42.494 42.059 -0.012 0.000 1.209 19 L HN 0.166 8.385 8.230 -0.018 0.000 0.423 20 K N 2.872 123.265 120.400 -0.012 0.000 2.482 20 K HA 0.421 nan 4.320 nan 0.000 0.257 20 K C -2.137 174.460 176.600 -0.005 0.000 0.969 20 K CA -2.992 53.289 56.287 -0.011 0.000 0.842 20 K CB 4.025 36.517 32.500 -0.013 0.000 1.359 20 K HN 0.596 8.840 8.250 -0.010 0.000 0.441 21 E N 0.183 120.380 120.200 -0.004 0.000 2.214 21 E HA 0.732 nan 4.350 nan 0.000 0.274 21 E C -1.423 175.178 176.600 0.001 0.000 0.977 21 E CA -0.975 55.425 56.400 0.000 0.000 0.827 21 E CB 2.847 32.548 29.700 0.001 0.000 1.130 21 E HN 0.335 8.691 8.360 -0.006 0.000 0.394 22 A N 1.395 124.218 122.820 0.005 0.000 2.515 22 A HA 0.725 nan 4.320 nan 0.000 0.296 22 A C -2.652 174.936 177.584 0.008 0.000 1.094 22 A CA -1.593 50.447 52.037 0.005 0.000 0.718 22 A CB 3.834 22.838 19.000 0.006 0.000 1.307 22 A HN 1.063 9.104 8.150 0.009 0.114 0.408 23 L N 0.553 121.779 121.223 0.005 0.000 2.265 23 L HA 0.710 nan 4.340 nan 0.000 0.288 23 L C -1.584 175.288 176.870 0.005 0.000 1.058 23 L CA -1.370 53.472 54.840 0.004 0.000 0.809 23 L CB 1.778 43.836 42.059 -0.001 0.000 1.179 23 L HN 0.188 8.420 8.230 0.003 0.000 0.429 24 L N 6.973 128.200 121.223 0.007 0.000 2.360 24 L HA 0.236 nan 4.340 nan 0.000 0.276 24 L C -0.776 176.093 176.870 -0.002 0.000 1.121 24 L CA 0.364 55.207 54.840 0.006 0.000 0.845 24 L CB -0.057 42.007 42.059 0.010 0.000 1.143 24 L HN 0.618 8.853 8.230 0.008 0.000 0.452 25 D N 3.994 124.393 120.400 -0.003 0.000 2.421 25 D HA 0.271 nan 4.640 nan 0.000 0.254 25 D C 0.560 176.855 176.300 -0.009 0.000 1.238 25 D CA -0.559 53.436 54.000 -0.008 0.000 0.919 25 D CB 2.623 43.420 40.800 -0.006 0.000 1.152 25 D HN 0.424 8.794 8.370 0.000 0.000 0.552 26 T N 0.817 115.363 114.554 -0.014 0.000 3.035 26 T HA 0.024 nan 4.350 nan 0.000 0.268 26 T C 0.692 175.383 174.700 -0.014 0.000 1.109 26 T CA 1.471 63.563 62.100 -0.013 0.000 1.119 26 T CB -0.258 68.600 68.868 -0.017 0.000 0.900 26 T HN 0.535 8.764 8.240 -0.019 0.000 0.503 27 G N 0.722 109.511 108.800 -0.018 0.000 2.777 27 G HA2 0.020 nan 3.960 nan 0.000 0.211 27 G HA3 0.020 nan 3.960 nan 0.000 0.211 27 G C -1.541 173.354 174.900 -0.007 0.000 1.149 27 G CA -0.218 44.872 45.100 -0.016 0.000 0.785 27 G HN -0.387 8.034 8.290 -0.019 -0.143 0.536 28 A N 0.065 122.883 122.820 -0.004 0.000 2.276 28 A HA 0.309 nan 4.320 nan 0.000 0.316 28 A C -0.618 176.969 177.584 0.005 0.000 1.229 28 A CA -1.225 50.813 52.037 0.002 0.000 0.851 28 A CB 1.256 20.258 19.000 0.003 0.000 1.165 28 A HN -0.576 7.424 8.150 -0.005 0.147 0.513 29 D N 4.017 124.422 120.400 0.008 0.000 2.149 29 D HA -0.172 nan 4.640 nan 0.000 0.201 29 D C -0.807 175.501 176.300 0.014 0.000 0.972 29 D CA 2.409 56.415 54.000 0.010 0.000 0.835 29 D CB 0.302 41.109 40.800 0.012 0.000 0.966 29 D HN 0.401 8.776 8.370 0.009 0.000 0.476 30 D N -3.549 116.861 120.400 0.017 0.000 2.350 30 D HA 0.262 nan 4.640 nan 0.000 0.238 30 D C -0.867 175.445 176.300 0.021 0.000 0.989 30 D CA -0.843 53.170 54.000 0.022 0.000 0.921 30 D CB 2.329 43.145 40.800 0.027 0.000 1.297 30 D HN -0.662 7.698 8.370 0.016 0.020 0.490 31 T N 2.224 116.793 114.554 0.025 0.000 2.817 31 T HA 0.184 nan 4.350 nan 0.000 0.293 31 T C -0.883 173.833 174.700 0.027 0.000 0.964 31 T CA 0.722 62.836 62.100 0.023 0.000 1.085 31 T CB 0.592 69.475 68.868 0.025 0.000 0.921 31 T HN 0.438 8.753 8.240 0.029 -0.057 0.502 32 V N 7.065 126.990 119.914 0.019 0.000 2.569 32 V HA 0.775 nan 4.120 nan 0.000 0.301 32 V C -1.664 174.435 176.094 0.008 0.000 1.044 32 V CA -0.385 61.926 62.300 0.018 0.000 0.874 32 V CB 1.763 33.594 31.823 0.013 0.000 1.002 32 V HN 1.039 9.126 8.190 0.014 0.111 0.424 33 L N 4.936 126.163 121.223 0.007 0.000 2.330 33 L HA 0.742 nan 4.340 nan 0.000 0.271 33 L C -0.271 176.591 176.870 -0.013 0.000 1.013 33 L CA -1.816 53.020 54.840 -0.005 0.000 0.816 33 L CB 2.482 44.534 42.059 -0.011 0.000 1.287 33 L HN 1.125 9.252 8.230 0.016 0.113 0.435 34 E N 1.467 121.655 120.200 -0.020 0.000 2.416 34 E HA -0.201 nan 4.350 nan 0.000 0.254 34 E C -0.879 175.700 176.600 -0.035 0.000 1.241 34 E CA 0.196 56.580 56.400 -0.027 0.000 0.969 34 E CB 0.560 30.244 29.700 -0.026 0.000 0.999 34 E HN 0.537 9.333 8.360 -0.019 -0.447 0.481 35 E N -0.936 119.239 120.200 -0.042 0.000 2.384 35 E HA -0.118 nan 4.350 nan 0.000 0.266 35 E C -1.219 175.350 176.600 -0.051 0.000 1.012 35 E CA 1.450 57.819 56.400 -0.051 0.000 0.901 35 E CB 0.396 30.062 29.700 -0.055 0.000 0.967 35 E HN 0.149 8.486 8.360 -0.040 0.000 0.435 36 M N -1.250 118.313 119.600 -0.063 0.000 2.833 36 M HA 0.226 nan 4.480 nan 0.000 0.270 36 M C -1.666 174.584 176.300 -0.083 0.000 1.209 36 M CA -1.240 54.019 55.300 -0.068 0.000 0.826 36 M CB 3.953 36.509 32.600 -0.074 0.000 1.657 36 M HN -0.303 7.945 8.290 -0.069 0.000 0.492 37 S N 0.470 116.124 115.700 -0.077 0.000 2.475 37 S HA 0.238 nan 4.470 nan 0.000 0.281 37 S C -0.918 173.601 174.600 -0.135 0.000 1.198 37 S CA -0.288 57.866 58.200 -0.076 0.000 1.063 37 S CB 0.314 63.489 63.200 -0.041 0.000 0.972 37 S HN 0.106 8.376 8.310 -0.067 0.000 0.486 38 L N 3.534 124.636 121.223 -0.202 0.000 2.401 38 L HA 0.468 nan 4.340 nan 0.000 0.266 38 L C -2.105 174.659 176.870 -0.176 0.000 0.991 38 L CA -3.126 51.517 54.840 -0.330 0.000 0.818 38 L CB 2.562 44.127 42.059 -0.824 0.000 1.321 38 L HN 0.206 8.351 8.230 -0.141 0.000 0.413 39 P HA 0.097 nan 4.420 nan 0.000 0.267 39 P C -0.584 176.821 177.300 0.174 0.000 1.205 39 P CA 0.055 63.182 63.100 0.045 0.000 0.765 39 P CB 0.260 31.975 31.700 0.024 0.000 0.828 40 G N 2.163 111.139 108.800 0.293 0.000 2.297 40 G HA2 -0.181 nan 3.960 nan 0.000 0.209 40 G HA3 -0.181 nan 3.960 nan 0.000 0.209 40 G C -1.783 173.361 174.900 0.406 0.000 1.267 40 G CA -0.628 44.667 45.100 0.326 0.000 1.127 40 G HN -0.069 8.375 8.290 0.256 0.000 0.498 41 R N 2.626 123.287 120.500 0.268 0.000 2.407 41 R HA 0.419 nan 4.340 nan 0.000 0.303 41 R C -1.110 175.166 176.300 -0.039 0.000 0.981 41 R CA -0.681 55.440 56.100 0.036 0.000 0.905 41 R CB 1.008 31.303 30.300 -0.008 0.000 1.099 41 R HN 0.167 8.613 8.270 0.293 0.000 0.459 42 W N -1.358 119.764 121.300 -0.297 0.000 3.107 42 W HA 0.390 nan 4.660 nan 0.000 0.331 42 W C -2.009 174.344 176.519 -0.277 0.000 1.204 42 W CA -1.831 55.197 57.345 -0.529 0.000 1.184 42 W CB 1.838 30.686 29.460 -1.020 0.000 1.421 42 W HN -0.065 7.710 8.180 -0.675 0.000 0.544 43 K N 0.264 120.724 120.400 0.100 0.000 2.259 43 K HA 0.550 nan 4.320 nan 0.000 0.252 43 K C -2.000 174.784 176.600 0.307 0.000 0.936 43 K CA -3.380 52.953 56.287 0.077 0.000 0.810 43 K CB 2.052 34.550 32.500 -0.003 0.000 1.143 43 K HN 0.249 8.546 8.250 0.078 0.000 0.427 44 P HA 0.297 nan 4.420 nan 0.000 0.275 44 P C -1.511 175.872 177.300 0.139 0.000 1.228 44 P CA -0.536 62.734 63.100 0.283 0.000 0.786 44 P CB 0.631 32.524 31.700 0.321 0.000 0.927 45 K N 1.263 121.726 120.400 0.105 0.000 2.482 45 K HA 0.284 nan 4.320 nan 0.000 0.257 45 K C -1.902 174.748 176.600 0.083 0.000 0.969 45 K CA -1.363 54.970 56.287 0.077 0.000 0.842 45 K CB 4.346 36.884 32.500 0.064 0.000 1.359 45 K HN 0.736 8.945 8.250 0.098 0.099 0.441 46 M N 3.482 123.132 119.600 0.083 0.000 2.436 46 M HA 0.712 nan 4.480 nan 0.000 0.331 46 M C -1.498 174.863 176.300 0.101 0.000 1.135 46 M CA -0.847 54.525 55.300 0.120 0.000 0.987 46 M CB 2.035 34.707 32.600 0.121 0.000 1.687 46 M HN -0.062 8.267 8.290 0.065 0.000 0.445 47 I N -2.058 118.585 120.570 0.123 0.000 3.074 47 I HA 0.595 nan 4.170 nan 0.000 0.310 47 I C -2.545 173.650 176.117 0.130 0.000 1.153 47 I CA -2.706 58.650 61.300 0.094 0.000 0.993 47 I CB 4.130 42.169 38.000 0.064 0.000 1.237 47 I HN 1.063 9.253 8.210 0.153 0.112 0.443 48 G N -0.378 108.479 108.800 0.096 0.000 2.537 48 G HA2 0.795 nan 3.960 nan 0.000 0.308 48 G HA3 0.795 nan 3.960 nan 0.000 0.308 48 G C -1.319 173.623 174.900 0.070 0.000 1.237 48 G CA -1.234 43.934 45.100 0.114 0.000 0.968 48 G HN 0.215 8.545 8.290 0.067 0.000 0.481 49 G N -1.544 107.297 108.800 0.068 0.000 2.634 49 G HA2 0.390 nan 3.960 nan 0.000 0.309 49 G HA3 0.390 nan 3.960 nan 0.000 0.309 49 G C -1.181 173.740 174.900 0.035 0.000 1.299 49 G CA -0.487 44.636 45.100 0.038 0.000 0.798 49 G HN 0.401 8.650 8.290 0.093 0.097 0.490 50 I N 0.983 121.564 120.570 0.018 0.000 2.533 50 I HA -0.163 nan 4.170 nan 0.000 0.284 50 I C 0.463 176.589 176.117 0.015 0.000 1.109 50 I CA 2.006 63.315 61.300 0.015 0.000 1.412 50 I CB -0.381 37.622 38.000 0.004 0.000 1.396 50 I HN 0.379 8.596 8.210 0.011 0.000 0.543 51 G N 6.611 115.425 108.800 0.023 0.000 2.213 51 G HA2 -0.251 nan 3.960 nan 0.000 0.236 51 G HA3 -0.251 nan 3.960 nan 0.000 0.236 51 G C -0.970 173.947 174.900 0.029 0.000 0.991 51 G CA -0.686 44.424 45.100 0.016 0.000 0.629 51 G HN 0.688 8.997 8.290 0.030 0.000 0.517 52 G N -0.703 108.134 108.800 0.063 0.000 2.347 52 G HA2 -0.023 nan 3.960 nan 0.000 0.224 52 G HA3 -0.023 nan 3.960 nan 0.000 0.224 52 G C -3.322 171.697 174.900 0.198 0.000 1.318 52 G CA -0.106 45.078 45.100 0.139 0.000 1.016 52 G HN -0.440 7.713 8.290 0.060 0.173 0.469 53 F N -1.598 118.350 119.950 -0.002 0.000 2.576 53 F HA 0.959 nan 4.527 nan 0.000 0.313 53 F C -1.609 174.190 175.800 -0.002 0.000 1.078 53 F CA -2.716 55.283 58.000 -0.001 0.000 0.921 53 F CB 2.975 41.975 39.000 0.001 0.000 1.232 53 F HN -0.126 8.039 8.300 -0.225 0.000 0.459 54 I N -3.327 117.280 120.570 0.061 0.000 2.828 54 I HA 0.466 nan 4.170 nan 0.000 0.302 54 I C -1.963 174.193 176.117 0.065 0.000 1.101 54 I CA -1.432 59.836 61.300 -0.053 0.000 1.031 54 I CB 4.272 42.233 38.000 -0.066 0.000 1.231 54 I HN 1.049 9.243 8.210 0.164 0.115 0.427 55 K N 4.059 124.477 120.400 0.030 0.000 2.183 55 K HA 0.637 nan 4.320 nan 0.000 0.274 55 K C -1.057 175.548 176.600 0.008 0.000 1.009 55 K CA -0.865 55.459 56.287 0.063 0.000 0.888 55 K CB 0.699 33.246 32.500 0.079 0.000 1.078 55 K HN 0.059 8.285 8.250 -0.040 0.000 0.459 56 V N 0.298 120.220 119.914 0.015 0.000 3.160 56 V HA 0.839 nan 4.120 nan 0.000 0.310 56 V C -1.915 174.158 176.094 -0.036 0.000 1.181 56 V CA -2.878 59.410 62.300 -0.021 0.000 1.047 56 V CB 4.036 35.863 31.823 0.008 0.000 1.068 56 V HN 0.941 9.055 8.190 0.046 0.104 0.441 57 R N -2.906 117.534 120.500 -0.101 0.000 2.637 57 R HA 0.756 nan 4.340 nan 0.000 0.291 57 R C -2.190 174.082 176.300 -0.047 0.000 0.963 57 R CA -2.328 53.700 56.100 -0.121 0.000 0.901 57 R CB 3.063 33.009 30.300 -0.591 0.000 1.160 57 R HN 0.887 9.102 8.270 -0.092 0.000 0.457 58 Q N 2.818 122.614 119.800 -0.007 0.000 2.325 58 Q HA 0.554 nan 4.340 nan 0.000 0.262 58 Q C -1.700 174.264 176.000 -0.060 0.000 0.968 58 Q CA -1.218 54.605 55.803 0.032 0.000 0.877 58 Q CB 2.836 31.607 28.738 0.055 0.000 1.253 58 Q HN 0.833 9.033 8.270 0.088 0.123 0.448 59 Y N 6.639 127.007 120.300 0.114 0.000 2.409 59 Y HA 0.345 nan 4.550 nan 0.000 0.339 59 Y C -1.474 174.472 175.900 0.075 0.000 1.033 59 Y CA -0.872 57.297 58.100 0.115 0.000 1.094 59 Y CB 2.452 40.966 38.460 0.091 0.000 1.210 59 Y HN 1.043 9.524 8.280 0.335 0.000 0.456 60 D N 1.065 121.586 120.400 0.202 0.000 2.340 60 D HA 0.190 nan 4.640 nan 0.000 0.243 60 D C -0.480 175.894 176.300 0.124 0.000 0.988 60 D CA -1.330 52.747 54.000 0.129 0.000 0.959 60 D CB 2.321 43.170 40.800 0.082 0.000 1.226 60 D HN 0.360 8.855 8.370 0.209 0.000 0.509 61 Q N -4.349 115.502 119.800 0.085 0.000 2.478 61 Q HA -0.373 nan 4.340 nan 0.000 0.286 61 Q C -0.438 175.602 176.000 0.067 0.000 1.299 61 Q CA 0.823 56.666 55.803 0.067 0.000 0.826 61 Q CB -1.204 27.570 28.738 0.060 0.000 1.199 61 Q HN 0.409 8.644 8.270 0.076 0.080 0.451 62 I N -0.857 119.753 120.570 0.068 0.000 2.440 62 I HA 0.065 nan 4.170 nan 0.000 0.294 62 I C -0.939 175.195 176.117 0.028 0.000 0.995 62 I CA -2.112 59.213 61.300 0.041 0.000 1.306 62 I CB 1.327 39.346 38.000 0.032 0.000 1.407 62 I HN 0.284 8.435 8.210 0.074 0.103 0.501 63 L N 6.228 127.460 121.223 0.016 0.000 2.292 63 L HA 0.716 nan 4.340 nan 0.000 0.284 63 L C -1.894 174.981 176.870 0.009 0.000 1.065 63 L CA -0.587 54.262 54.840 0.015 0.000 0.806 63 L CB 1.292 43.359 42.059 0.012 0.000 1.175 63 L HN 0.286 8.521 8.230 0.008 0.000 0.431 64 I N 5.038 125.618 120.570 0.016 0.000 2.686 64 I HA 0.505 nan 4.170 nan 0.000 0.295 64 I C -2.727 173.407 176.117 0.027 0.000 1.114 64 I CA -1.387 59.922 61.300 0.014 0.000 1.038 64 I CB 4.122 42.131 38.000 0.015 0.000 1.238 64 I HN 0.909 9.133 8.210 0.023 0.000 0.420 65 E N 7.170 127.384 120.200 0.022 0.000 2.166 65 E HA 0.672 nan 4.350 nan 0.000 0.275 65 E C -1.488 175.136 176.600 0.039 0.000 0.941 65 E CA -1.352 55.068 56.400 0.033 0.000 0.784 65 E CB 3.010 32.717 29.700 0.011 0.000 1.115 65 E HN 0.557 8.924 8.360 0.012 0.000 0.399 66 I N 3.526 124.142 120.570 0.076 0.000 2.517 66 I HA 0.336 nan 4.170 nan 0.000 0.280 66 I C -1.181 175.012 176.117 0.127 0.000 1.061 66 I CA -1.034 60.321 61.300 0.091 0.000 1.091 66 I CB 1.165 39.230 38.000 0.107 0.000 1.205 66 I HN 0.401 8.679 8.210 0.113 0.000 0.459 67 C N 6.813 126.137 119.300 0.040 0.000 0.168 67 C HA -0.327 nan 4.460 nan 0.000 0.017 67 C C 1.526 176.421 174.990 -0.158 0.000 0.171 67 C CA 1.591 60.574 59.018 -0.059 0.000 0.499 67 C CB -0.334 27.362 27.740 -0.073 0.000 3.212 67 C HN 0.847 9.094 8.230 0.028 0.000 1.118 68 G N 1.333 109.932 108.800 -0.335 0.000 3.471 68 G HA2 -0.043 nan 3.960 nan 0.000 0.254 68 G HA3 -0.043 nan 3.960 nan 0.000 0.254 68 G C -1.875 172.859 174.900 -0.276 0.000 1.199 68 G CA 0.388 45.335 45.100 -0.255 0.000 1.683 68 G HN 0.265 8.299 8.290 -0.426 0.000 0.625 69 H N 0.743 119.816 119.070 0.004 0.000 2.587 69 H HA 0.126 nan 4.556 nan 0.000 0.325 69 H C -1.034 174.297 175.328 0.005 0.000 1.012 69 H CA -1.585 54.466 56.048 0.005 0.000 1.213 69 H CB 2.265 32.031 29.762 0.007 0.000 1.431 69 H HN -0.160 8.009 8.280 -0.039 0.087 0.492 70 K N 5.455 125.926 120.400 0.119 0.000 2.174 70 K HA 0.421 nan 4.320 nan 0.000 0.275 70 K C -1.281 175.361 176.600 0.069 0.000 1.015 70 K CA -0.029 56.301 56.287 0.072 0.000 0.933 70 K CB 0.987 33.514 32.500 0.045 0.000 1.025 70 K HN 0.515 8.836 8.250 0.118 0.000 0.463 71 A N 3.571 126.421 122.820 0.051 0.000 2.539 71 A HA 0.690 nan 4.320 nan 0.000 0.296 71 A C -2.651 174.951 177.584 0.030 0.000 1.073 71 A CA -1.275 50.784 52.037 0.036 0.000 0.700 71 A CB 3.910 22.928 19.000 0.031 0.000 1.296 71 A HN 1.005 9.182 8.150 0.046 0.000 0.405 72 I N 0.156 120.742 120.570 0.026 0.000 2.498 72 I HA 0.700 nan 4.170 nan 0.000 0.290 72 I C -1.263 174.872 176.117 0.030 0.000 1.032 72 I CA -1.827 59.490 61.300 0.028 0.000 1.073 72 I CB 3.592 41.608 38.000 0.027 0.000 1.251 72 I HN 0.337 8.936 8.210 0.023 -0.375 0.426 73 G N 7.522 116.344 108.800 0.037 0.000 2.606 73 G HA2 0.354 nan 3.960 nan 0.000 0.300 73 G HA3 0.354 nan 3.960 nan 0.000 0.300 73 G C -2.884 172.049 174.900 0.056 0.000 1.360 73 G CA -0.173 44.951 45.100 0.040 0.000 0.783 73 G HN 0.573 8.777 8.290 0.039 0.109 0.484 74 T N 1.953 116.541 114.554 0.058 0.000 2.806 74 T HA 0.492 nan 4.350 nan 0.000 0.290 74 T C -1.040 173.708 174.700 0.080 0.000 0.966 74 T CA 0.470 62.617 62.100 0.078 0.000 1.060 74 T CB 0.498 69.405 68.868 0.064 0.000 0.927 74 T HN 0.176 8.444 8.240 0.047 0.000 0.485 75 V N 6.302 126.285 119.914 0.115 0.000 2.588 75 V HA 0.685 nan 4.120 nan 0.000 0.304 75 V C -1.648 174.535 176.094 0.148 0.000 1.042 75 V CA -0.936 61.426 62.300 0.104 0.000 0.877 75 V CB 3.104 34.977 31.823 0.083 0.000 0.996 75 V HN 0.999 9.179 8.190 0.160 0.106 0.425 76 L N 6.169 127.452 121.223 0.101 0.000 2.295 76 L HA 0.787 nan 4.340 nan 0.000 0.285 76 L C -1.448 175.471 176.870 0.081 0.000 1.035 76 L CA -0.850 54.049 54.840 0.098 0.000 0.806 76 L CB 1.529 43.623 42.059 0.058 0.000 1.214 76 L HN 0.197 8.470 8.230 0.071 0.000 0.426 77 V N 2.134 122.103 119.914 0.092 0.000 2.628 77 V HA 0.807 nan 4.120 nan 0.000 0.306 77 V C -1.091 174.995 176.094 -0.013 0.000 1.045 77 V CA -1.814 60.511 62.300 0.042 0.000 0.905 77 V CB 2.779 34.649 31.823 0.079 0.000 0.997 77 V HN 0.896 9.044 8.190 0.110 0.108 0.436 78 G N 2.343 111.125 108.800 -0.031 0.000 2.333 78 G HA2 0.229 nan 3.960 nan 0.000 0.288 78 G HA3 0.229 nan 3.960 nan 0.000 0.288 78 G C -3.408 171.465 174.900 -0.045 0.000 1.286 78 G CA 1.099 46.167 45.100 -0.052 0.000 0.865 78 G HN 0.856 9.131 8.290 -0.024 0.000 0.506 79 P HA 0.088 nan 4.420 nan 0.000 0.238 79 P C -1.429 175.845 177.300 -0.043 0.000 1.714 79 P CA -0.465 62.604 63.100 -0.051 0.000 0.908 79 P CB -1.640 30.022 31.700 -0.064 0.000 1.893 80 T N 2.493 117.028 114.554 -0.032 0.000 2.913 80 T HA 0.337 nan 4.350 nan 0.000 0.287 80 T C -0.929 173.755 174.700 -0.026 0.000 1.008 80 T CA -3.275 58.809 62.100 -0.026 0.000 1.067 80 T CB 1.063 69.922 68.868 -0.016 0.000 0.996 80 T HN -0.112 8.032 8.240 -0.031 0.077 0.513 81 P HA 0.156 nan 4.420 nan 0.000 0.240 81 P C -1.573 175.717 177.300 -0.017 0.000 1.190 81 P CA 0.593 63.680 63.100 -0.021 0.000 0.781 81 P CB 0.254 31.941 31.700 -0.021 0.000 0.931 82 V N -5.040 114.865 119.914 -0.014 0.000 3.078 82 V HA 0.315 nan 4.120 nan 0.000 0.311 82 V C -1.915 174.173 176.094 -0.010 0.000 1.138 82 V CA -2.537 59.756 62.300 -0.011 0.000 1.007 82 V CB 3.424 35.242 31.823 -0.009 0.000 1.045 82 V HN -0.625 7.520 8.190 -0.014 0.036 0.432 83 N N 0.691 119.386 118.700 -0.008 0.000 2.514 83 N HA 0.536 nan 4.740 nan 0.000 0.277 83 N C -1.179 174.330 175.510 -0.002 0.000 1.126 83 N CA 0.406 53.452 53.050 -0.006 0.000 0.978 83 N CB 1.135 39.619 38.487 -0.006 0.000 1.106 83 N HN 0.369 8.745 8.380 -0.008 0.000 0.461 84 I N 3.648 124.218 120.570 0.001 0.000 2.478 84 I HA 0.447 nan 4.170 nan 0.000 0.287 84 I C -1.376 174.745 176.117 0.007 0.000 1.042 84 I CA -0.862 60.440 61.300 0.003 0.000 1.067 84 I CB 3.322 41.323 38.000 0.002 0.000 1.233 84 I HN 1.027 9.121 8.210 0.002 0.117 0.431 85 I N 7.739 128.313 120.570 0.007 0.000 2.325 85 I HA 0.394 nan 4.170 nan 0.000 0.291 85 I C -0.723 175.399 176.117 0.007 0.000 1.019 85 I CA -2.135 59.171 61.300 0.010 0.000 1.302 85 I CB -1.104 36.904 38.000 0.013 0.000 1.401 85 I HN 0.749 8.962 8.210 0.006 0.000 0.485 86 G N 4.912 113.718 108.800 0.009 0.000 2.795 86 G HA2 0.633 nan 3.960 nan 0.000 0.267 86 G HA3 0.633 nan 3.960 nan 0.000 0.267 86 G C 0.072 174.976 174.900 0.006 0.000 1.362 86 G CA -1.535 43.569 45.100 0.007 0.000 1.048 86 G HN 0.443 8.740 8.290 0.012 0.000 0.547 87 R N 0.238 120.741 120.500 0.005 0.000 2.189 87 R HA -0.366 nan 4.340 nan 0.000 0.223 87 R C 2.524 178.827 176.300 0.004 0.000 1.092 87 R CA 3.760 59.862 56.100 0.003 0.000 0.989 87 R CB -0.051 30.251 30.300 0.004 0.000 0.876 87 R HN 0.902 9.057 8.270 0.006 0.118 0.457 88 N N 0.083 118.789 118.700 0.009 0.000 2.166 88 N HA -0.253 nan 4.740 nan 0.000 0.186 88 N C 1.029 176.544 175.510 0.009 0.000 1.019 88 N CA 2.906 55.963 53.050 0.011 0.000 0.856 88 N CB -0.800 37.698 38.487 0.017 0.000 0.993 88 N HN -0.434 7.929 8.380 0.011 0.023 0.426 89 L N -2.110 119.118 121.223 0.008 0.000 2.354 89 L HA 0.060 nan 4.340 nan 0.000 0.212 89 L C 1.774 178.639 176.870 -0.009 0.000 1.091 89 L CA 1.367 56.209 54.840 0.004 0.000 0.828 89 L CB 0.249 42.315 42.059 0.012 0.000 0.973 89 L HN -0.748 7.488 8.230 0.010 0.000 0.461 90 L N -0.119 121.099 121.223 -0.009 0.000 2.081 90 L HA -0.434 nan 4.340 nan 0.000 0.212 90 L C 2.179 179.032 176.870 -0.029 0.000 1.080 90 L CA 3.539 58.367 54.840 -0.019 0.000 0.754 90 L CB -1.364 40.689 42.059 -0.010 0.000 0.893 90 L HN 0.305 8.534 8.230 -0.002 0.000 0.433 91 T N -0.115 114.428 114.554 -0.018 0.000 2.833 91 T HA -0.267 nan 4.350 nan 0.000 0.269 91 T C 3.037 177.720 174.700 -0.028 0.000 1.054 91 T CA 4.314 66.402 62.100 -0.019 0.000 1.135 91 T CB -0.396 68.467 68.868 -0.008 0.000 0.869 91 T HN -0.203 8.032 8.240 -0.010 -0.001 0.466 92 Q N 1.330 121.114 119.800 -0.027 0.000 2.245 92 Q HA -0.116 nan 4.340 nan 0.000 0.201 92 Q C 1.675 177.636 176.000 -0.066 0.000 0.955 92 Q CA 2.348 58.133 55.803 -0.031 0.000 0.870 92 Q CB 0.303 29.034 28.738 -0.012 0.000 0.945 92 Q HN -0.065 8.022 8.270 -0.022 0.170 0.461 93 I N -8.287 112.220 120.570 -0.104 0.000 3.812 93 I HA 0.261 nan 4.170 nan 0.000 0.320 93 I C -0.080 175.902 176.117 -0.226 0.000 1.276 93 I CA -0.527 60.632 61.300 -0.236 0.000 1.164 93 I CB -0.204 37.606 38.000 -0.315 0.000 1.009 93 I HN -0.386 7.764 8.210 -0.077 0.014 0.431 94 G N -0.322 108.407 108.800 -0.118 0.000 2.221 94 G HA2 -0.458 nan 3.960 nan 0.000 0.265 94 G HA3 -0.458 nan 3.960 nan 0.000 0.265 94 G C -1.009 173.848 174.900 -0.071 0.000 1.041 94 G CA 0.122 45.172 45.100 -0.084 0.000 0.807 94 G HN -0.569 7.474 8.290 -0.086 0.195 0.502 95 A N -1.117 121.664 122.820 -0.064 0.000 2.371 95 A HA 0.196 nan 4.320 nan 0.000 0.257 95 A C -0.675 176.901 177.584 -0.012 0.000 1.089 95 A CA 0.522 52.536 52.037 -0.037 0.000 0.794 95 A CB 0.775 19.757 19.000 -0.031 0.000 1.029 95 A HN -0.366 7.744 8.150 -0.066 0.000 0.488 96 T N -0.699 113.856 114.554 0.003 0.000 2.903 96 T HA 0.169 nan 4.350 nan 0.000 0.299 96 T C -1.118 173.604 174.700 0.036 0.000 1.093 96 T CA -0.810 61.301 62.100 0.018 0.000 1.002 96 T CB 1.678 70.556 68.868 0.018 0.000 1.127 96 T HN -0.084 8.158 8.240 0.004 0.000 0.488 97 L N 1.558 122.815 121.223 0.057 0.000 2.334 97 L HA 0.424 nan 4.340 nan 0.000 0.276 97 L C -0.807 176.153 176.870 0.151 0.000 1.014 97 L CA -0.899 53.992 54.840 0.086 0.000 0.815 97 L CB 2.167 44.269 42.059 0.071 0.000 1.268 97 L HN 0.157 8.422 8.230 0.059 0.000 0.428 98 N N 2.991 121.802 118.700 0.184 0.000 2.242 98 N HA 0.375 nan 4.740 nan 0.000 0.292 98 N C -1.705 174.024 175.510 0.366 0.000 1.125 98 N CA -0.186 52.988 53.050 0.207 0.000 0.783 98 N CB 2.318 40.862 38.487 0.096 0.000 1.558 98 N HN 0.272 8.738 8.380 0.143 0.000 0.472 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 99 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 99 F HN 0.000 8.312 8.300 0.019 0.000 0.574