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 2qi5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.533 120.341 119.800 0.013 0.000 2.333 2 Q HA 0.713 5.053 4.340 -0.001 0.000 0.267 2 Q C -1.217 174.791 176.000 0.014 0.000 1.012 2 Q CA -0.746 55.063 55.803 0.010 0.000 0.824 2 Q CB 1.341 30.090 28.738 0.018 0.000 1.290 2 Q HN 0.413 nan 8.270 nan 0.000 0.449 3 I N 3.754 124.325 120.570 0.002 0.000 2.410 3 I HA 0.259 4.428 4.170 -0.001 0.000 0.286 3 I C 0.388 176.497 176.117 -0.014 0.000 1.009 3 I CA -0.713 60.589 61.300 0.003 0.000 1.111 3 I CB 1.860 39.856 38.000 -0.007 0.000 1.262 3 I HN 0.717 nan 8.210 nan 0.000 0.443 4 T N 3.501 118.057 114.554 0.003 0.000 2.754 4 T HA 0.442 4.791 4.350 -0.001 0.000 0.286 4 T C 0.447 175.072 174.700 -0.125 0.000 0.997 4 T CA -0.445 61.612 62.100 -0.072 0.000 0.982 4 T CB 1.198 70.083 68.868 0.029 0.000 1.027 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N -0.334 120.691 121.223 -0.329 0.000 3.168 5 L HA 0.331 4.671 4.340 -0.001 0.000 0.277 5 L C 1.122 177.858 176.870 -0.224 0.000 1.245 5 L CA -0.585 54.108 54.840 -0.246 0.000 1.035 5 L CB -0.151 41.755 42.059 -0.256 0.000 1.399 5 L HN 0.773 nan 8.230 nan 0.000 0.580 6 W N 1.791 123.084 121.300 -0.011 0.000 2.374 6 W HA -0.115 4.544 4.660 -0.002 0.000 0.288 6 W C 1.356 177.869 176.519 -0.011 0.000 1.218 6 W CA 0.494 57.832 57.345 -0.011 0.000 1.245 6 W CB 0.089 29.545 29.460 -0.008 0.000 1.126 6 W HN 0.123 nan 8.180 nan 0.000 0.545 7 K N -0.143 120.374 120.400 0.195 0.000 2.378 7 K HA 0.532 4.851 4.320 -0.001 0.000 0.244 7 K C -0.270 176.360 176.600 0.049 0.000 1.039 7 K CA -1.047 55.303 56.287 0.105 0.000 0.863 7 K CB 0.902 33.460 32.500 0.096 0.000 1.326 7 K HN -0.271 nan 8.250 nan 0.000 0.460 8 R N 1.405 121.923 120.500 0.030 0.000 2.538 8 R HA 0.045 4.384 4.340 -0.001 0.000 0.282 8 R C -1.871 174.434 176.300 0.008 0.000 1.009 8 R CA -1.090 55.015 56.100 0.009 0.000 1.063 8 R CB -0.121 30.182 30.300 0.005 0.000 0.945 8 R HN 0.479 nan 8.270 nan 0.000 0.414 9 P HA 0.040 nan 4.420 nan 0.000 0.237 9 P C -0.657 176.641 177.300 -0.004 0.000 1.788 9 P CA 0.247 63.344 63.100 -0.005 0.000 1.061 9 P CB 0.068 31.756 31.700 -0.019 0.000 1.967 10 L N 2.776 124.001 121.223 0.003 0.000 2.305 10 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 10 L C 0.914 177.786 176.870 0.004 0.000 1.085 10 L CA -0.706 54.135 54.840 0.002 0.000 0.813 10 L CB 1.447 43.508 42.059 0.004 0.000 1.157 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 V N -0.650 119.265 119.914 0.001 0.000 3.160 11 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 11 V C -0.115 175.982 176.094 0.005 0.000 1.181 11 V CA -0.696 61.607 62.300 0.005 0.000 1.047 11 V CB 1.931 33.756 31.823 0.002 0.000 1.068 11 V HN 0.624 nan 8.190 nan 0.000 0.441 12 T N 3.989 118.549 114.554 0.010 0.000 2.817 12 T HA 0.667 5.017 4.350 -0.001 0.000 0.293 12 T C 0.010 174.716 174.700 0.011 0.000 0.964 12 T CA 0.183 62.289 62.100 0.009 0.000 1.085 12 T CB 0.361 69.235 68.868 0.011 0.000 0.921 12 T HN 0.932 nan 8.240 nan 0.000 0.502 13 I N 0.267 120.840 120.570 0.006 0.000 2.846 13 I HA 0.817 4.986 4.170 -0.001 0.000 0.307 13 I C -0.406 175.712 176.117 0.002 0.000 1.053 13 I CA -1.534 59.770 61.300 0.006 0.000 1.050 13 I CB 2.149 40.150 38.000 0.001 0.000 1.239 13 I HN 0.388 nan 8.210 nan 0.000 0.439 14 R N 4.249 124.751 120.500 0.003 0.000 2.513 14 R HA 0.760 5.099 4.340 -0.001 0.000 0.301 14 R C -1.799 174.496 176.300 -0.008 0.000 0.968 14 R CA -0.659 55.439 56.100 -0.003 0.000 0.872 14 R CB 1.845 32.145 30.300 0.001 0.000 1.177 14 R HN 0.911 nan 8.270 nan 0.000 0.444 15 I N 3.457 124.017 120.570 -0.018 0.000 2.571 15 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 15 I C 0.272 176.368 176.117 -0.034 0.000 1.115 15 I CA 0.097 61.380 61.300 -0.028 0.000 1.045 15 I CB 1.925 39.901 38.000 -0.040 0.000 1.238 15 I HN 0.898 nan 8.210 nan 0.000 0.424 16 G N 4.542 113.323 108.800 -0.032 0.000 2.198 16 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 16 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 16 G C 1.037 175.925 174.900 -0.021 0.000 1.025 16 G CA 0.311 45.392 45.100 -0.030 0.000 0.769 16 G HN 2.065 nan 8.290 nan 0.000 0.507 17 G N -1.346 107.445 108.800 -0.015 0.000 2.166 17 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 17 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 17 G C 0.310 175.203 174.900 -0.012 0.000 0.986 17 G CA 1.688 46.782 45.100 -0.011 0.000 0.683 17 G HN 1.816 nan 8.290 nan 0.000 0.527 18 Q N -0.134 119.656 119.800 -0.016 0.000 2.282 18 Q HA 0.697 5.037 4.340 -0.001 0.000 0.260 18 Q C -0.018 175.973 176.000 -0.015 0.000 0.964 18 Q CA -1.067 54.726 55.803 -0.017 0.000 0.880 18 Q CB 0.931 29.655 28.738 -0.023 0.000 1.286 18 Q HN 0.332 nan 8.270 nan 0.000 0.445 19 L N 3.264 124.480 121.223 -0.011 0.000 2.334 19 L HA 0.574 4.913 4.340 -0.001 0.000 0.277 19 L C -0.242 176.622 176.870 -0.011 0.000 1.075 19 L CA -0.500 54.335 54.840 -0.008 0.000 0.804 19 L CB 1.222 43.278 42.059 -0.004 0.000 1.174 19 L HN 0.685 nan 8.230 nan 0.000 0.438 20 K N 1.681 122.076 120.400 -0.009 0.000 2.512 20 K HA 0.439 4.758 4.320 -0.001 0.000 0.263 20 K C -1.355 175.241 176.600 -0.007 0.000 0.966 20 K CA -1.016 55.265 56.287 -0.011 0.000 0.851 20 K CB 2.469 34.959 32.500 -0.017 0.000 1.395 20 K HN 0.348 nan 8.250 nan 0.000 0.440 21 E N 0.961 121.157 120.200 -0.007 0.000 2.197 21 E HA 0.577 4.926 4.350 -0.001 0.000 0.281 21 E C -1.069 175.527 176.600 -0.007 0.000 0.995 21 E CA -0.498 55.900 56.400 -0.004 0.000 0.808 21 E CB 1.912 31.610 29.700 -0.003 0.000 1.093 21 E HN 0.663 nan 8.360 nan 0.000 0.394 22 A N 2.649 125.465 122.820 -0.006 0.000 2.539 22 A HA 0.538 4.858 4.320 -0.001 0.000 0.296 22 A C -1.453 176.126 177.584 -0.008 0.000 1.073 22 A CA -0.726 51.306 52.037 -0.008 0.000 0.700 22 A CB 1.237 20.231 19.000 -0.009 0.000 1.296 22 A HN 0.424 nan 8.150 nan 0.000 0.405 23 L N 1.487 122.704 121.223 -0.011 0.000 2.276 23 L HA 0.511 4.850 4.340 -0.001 0.000 0.286 23 L C -0.637 176.223 176.870 -0.015 0.000 1.061 23 L CA -0.207 54.625 54.840 -0.013 0.000 0.807 23 L CB 0.661 42.712 42.059 -0.014 0.000 1.177 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.132 126.344 121.223 -0.018 0.000 2.342 24 L HA 0.264 4.603 4.340 -0.001 0.000 0.285 24 L C -0.401 176.455 176.870 -0.024 0.000 1.095 24 L CA -0.022 54.805 54.840 -0.022 0.000 0.843 24 L CB 0.271 42.314 42.059 -0.027 0.000 1.201 24 L HN 0.567 nan 8.230 nan 0.000 0.445 25 D N 1.946 122.333 120.400 -0.022 0.000 2.446 25 D HA 0.097 4.736 4.640 -0.001 0.000 0.251 25 D C 1.232 177.519 176.300 -0.022 0.000 1.137 25 D CA -0.357 53.629 54.000 -0.023 0.000 0.890 25 D CB 1.404 42.190 40.800 -0.022 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.320 114.220 114.554 -0.023 0.000 2.977 26 T HA -0.026 4.323 4.350 -0.001 0.000 0.271 26 T C 1.733 176.422 174.700 -0.018 0.000 1.105 26 T CA 0.820 62.909 62.100 -0.018 0.000 1.116 26 T CB 0.008 68.867 68.868 -0.015 0.000 0.878 26 T HN 0.297 nan 8.240 nan 0.000 0.509 27 G N 0.687 109.472 108.800 -0.024 0.000 2.920 27 G HA2 0.472 4.431 3.960 -0.001 0.000 0.208 27 G HA3 0.472 4.431 3.960 -0.001 0.000 0.208 27 G C 0.452 175.336 174.900 -0.026 0.000 1.159 27 G CA 0.035 45.120 45.100 -0.026 0.000 0.784 27 G HN 0.827 nan 8.290 nan 0.000 0.535 28 A N 0.467 123.274 122.820 -0.022 0.000 2.260 28 A HA 0.532 4.851 4.320 -0.001 0.000 0.314 28 A C 0.674 178.251 177.584 -0.012 0.000 1.257 28 A CA -0.486 51.538 52.037 -0.021 0.000 0.871 28 A CB 0.838 19.826 19.000 -0.019 0.000 1.166 28 A HN 0.040 nan 8.150 nan 0.000 0.522 29 D N 1.011 121.405 120.400 -0.010 0.000 2.097 29 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 29 D C 0.052 176.355 176.300 0.005 0.000 0.984 29 D CA 1.607 55.606 54.000 -0.001 0.000 0.826 29 D CB 0.215 41.017 40.800 0.002 0.000 0.973 29 D HN 0.616 nan 8.370 nan 0.000 0.460 30 D N -0.689 119.714 120.400 0.005 0.000 2.392 30 D HA 0.279 4.918 4.640 -0.001 0.000 0.246 30 D C -0.341 175.964 176.300 0.009 0.000 1.013 30 D CA -0.316 53.692 54.000 0.013 0.000 0.993 30 D CB 1.367 42.181 40.800 0.022 0.000 1.219 30 D HN -0.256 nan 8.370 nan 0.000 0.538 31 T N 0.459 115.023 114.554 0.016 0.000 2.767 31 T HA 0.458 4.807 4.350 -0.001 0.000 0.288 31 T C -0.237 174.472 174.700 0.016 0.000 0.963 31 T CA -0.479 61.629 62.100 0.013 0.000 1.019 31 T CB 0.794 69.671 68.868 0.015 0.000 0.923 31 T HN 0.030 nan 8.240 nan 0.000 0.468 32 V N 5.578 125.495 119.914 0.006 0.000 2.443 32 V HA 0.462 4.581 4.120 -0.001 0.000 0.293 32 V C -0.337 175.754 176.094 -0.004 0.000 1.021 32 V CA -0.860 61.443 62.300 0.005 0.000 0.848 32 V CB 1.309 33.130 31.823 -0.002 0.000 0.998 32 V HN 0.733 nan 8.190 nan 0.000 0.424 33 L N 3.160 124.380 121.223 -0.006 0.000 2.331 33 L HA 0.582 4.921 4.340 -0.001 0.000 0.275 33 L C 0.555 177.411 176.870 -0.024 0.000 1.022 33 L CA -0.750 54.078 54.840 -0.019 0.000 0.812 33 L CB 1.929 43.970 42.059 -0.031 0.000 1.257 33 L HN 0.609 nan 8.230 nan 0.000 0.435 34 E N 0.814 120.998 120.200 -0.027 0.000 2.438 34 E HA -0.059 4.290 4.350 -0.001 0.000 0.261 34 E C -0.301 176.276 176.600 -0.039 0.000 1.103 34 E CA -0.182 56.201 56.400 -0.029 0.000 0.959 34 E CB 0.424 30.109 29.700 -0.026 0.000 0.958 34 E HN 0.349 nan 8.360 nan 0.000 0.447 35 E N 2.560 122.736 120.200 -0.039 0.000 2.694 35 E HA -0.067 4.282 4.350 -0.001 0.000 0.250 35 E C -0.850 175.717 176.600 -0.056 0.000 0.963 35 E CA 0.849 57.219 56.400 -0.050 0.000 0.949 35 E CB -0.035 29.640 29.700 -0.043 0.000 0.911 35 E HN 0.415 nan 8.360 nan 0.000 0.500 36 M N 2.249 121.803 119.600 -0.077 0.000 2.520 36 M HA 0.376 4.855 4.480 -0.001 0.000 0.280 36 M C -0.759 175.477 176.300 -0.108 0.000 1.232 36 M CA -0.696 54.553 55.300 -0.085 0.000 0.892 36 M CB 1.755 34.299 32.600 -0.094 0.000 1.728 36 M HN 0.263 nan 8.290 nan 0.000 0.475 37 N N 2.254 120.902 118.700 -0.086 0.000 3.298 37 N HA 0.321 5.060 4.740 -0.001 0.000 0.292 37 N C -1.140 174.311 175.510 -0.099 0.000 1.271 37 N CA -0.292 52.715 53.050 -0.072 0.000 1.184 37 N CB 0.317 38.784 38.487 -0.034 0.000 1.452 37 N HN 0.631 nan 8.380 nan 0.000 0.534 38 L N 2.522 123.617 121.223 -0.215 0.000 2.453 38 L HA 0.200 4.539 4.340 -0.001 0.000 0.272 38 L C -1.534 175.260 176.870 -0.128 0.000 1.182 38 L CA -1.311 53.343 54.840 -0.310 0.000 0.858 38 L CB 0.341 41.922 42.059 -0.795 0.000 1.120 38 L HN 0.310 nan 8.230 nan 0.000 0.474 39 P HA 0.396 nan 4.420 nan 0.000 0.276 39 P C -0.109 177.310 177.300 0.199 0.000 1.252 39 P CA 0.041 63.190 63.100 0.083 0.000 0.802 39 P CB 1.206 32.934 31.700 0.047 0.000 1.035 40 G N -1.686 107.265 108.800 0.252 0.000 2.603 40 G HA2 0.340 4.299 3.960 -0.001 0.000 0.686 40 G HA3 0.340 4.299 3.960 -0.001 0.000 0.686 40 G C -0.507 174.606 174.900 0.355 0.000 1.286 40 G CA -0.290 44.975 45.100 0.276 0.000 0.871 40 G HN 0.661 nan 8.290 nan 0.000 0.568 41 K N -0.169 120.352 120.400 0.201 0.000 2.168 41 K HA 0.770 5.090 4.320 -0.001 0.000 0.258 41 K C 0.472 177.097 176.600 0.042 0.000 1.010 41 K CA 0.821 57.144 56.287 0.059 0.000 0.929 41 K CB 0.643 33.122 32.500 -0.035 0.000 0.998 41 K HN 2.016 nan 8.250 nan 0.000 0.479 42 W N -0.879 120.264 121.300 -0.261 0.000 3.025 42 W HA 0.624 5.284 4.660 -0.000 0.000 0.343 42 W C -1.317 175.055 176.519 -0.244 0.000 1.246 42 W CA -0.961 56.115 57.345 -0.449 0.000 1.178 42 W CB 0.750 29.636 29.460 -0.958 0.000 1.463 42 W HN 0.549 nan 8.180 nan 0.000 0.578 43 K N 1.825 122.271 120.400 0.077 0.000 2.371 43 K HA 0.483 4.802 4.320 -0.001 0.000 0.251 43 K C -2.599 174.174 176.600 0.289 0.000 0.934 43 K CA -1.772 54.520 56.287 0.008 0.000 0.798 43 K CB 2.789 35.282 32.500 -0.011 0.000 1.204 43 K HN -0.018 nan 8.250 nan 0.000 0.427 44 P HA 0.143 nan 4.420 nan 0.000 0.275 44 P C -1.140 176.251 177.300 0.151 0.000 1.228 44 P CA -0.219 63.061 63.100 0.301 0.000 0.786 44 P CB 1.025 32.860 31.700 0.225 0.000 0.927 45 K N 1.829 122.310 120.400 0.135 0.000 2.556 45 K HA 0.555 4.874 4.320 -0.001 0.000 0.274 45 K C -1.181 175.483 176.600 0.107 0.000 0.966 45 K CA -0.767 55.581 56.287 0.101 0.000 0.865 45 K CB 1.579 34.136 32.500 0.095 0.000 1.444 45 K HN 0.327 nan 8.250 nan 0.000 0.433 46 M N 4.276 123.951 119.600 0.124 0.000 2.393 46 M HA 0.463 4.942 4.480 -0.001 0.000 0.316 46 M C -0.440 176.033 176.300 0.288 0.000 1.087 46 M CA -0.759 54.661 55.300 0.200 0.000 0.937 46 M CB 1.060 33.758 32.600 0.164 0.000 1.668 46 M HN 0.593 nan 8.290 nan 0.000 0.438 47 I N -0.644 120.087 120.570 0.269 0.000 2.608 47 I HA 0.925 5.095 4.170 -0.001 0.000 0.295 47 I C 0.003 176.000 176.117 -0.200 0.000 1.049 47 I CA -0.849 60.516 61.300 0.109 0.000 1.063 47 I CB 2.261 40.277 38.000 0.027 0.000 1.248 47 I HN 0.663 nan 8.210 nan 0.000 0.424 48 G N 2.852 111.254 108.800 -0.663 0.000 2.356 48 G HA2 0.705 4.664 3.960 -0.001 0.000 0.322 48 G HA3 0.705 4.664 3.960 -0.001 0.000 0.322 48 G C -0.414 174.148 174.900 -0.564 0.000 1.125 48 G CA -0.514 43.781 45.100 -1.341 0.000 0.885 48 G HN 1.063 nan 8.290 nan 0.000 0.467 49 G N 0.387 108.928 108.800 -0.430 0.000 3.176 49 G HA2 0.427 4.387 3.960 -0.001 0.000 0.272 49 G HA3 0.427 4.387 3.960 -0.001 0.000 0.272 49 G C 0.943 175.741 174.900 -0.170 0.000 1.349 49 G CA -0.676 44.289 45.100 -0.224 0.000 0.953 49 G HN 0.565 nan 8.290 nan 0.000 0.559 50 I N -0.035 120.472 120.570 -0.104 0.000 2.194 50 I HA -0.120 4.049 4.170 -0.001 0.000 0.246 50 I C 2.258 178.342 176.117 -0.055 0.000 1.093 50 I CA 1.985 63.243 61.300 -0.070 0.000 1.355 50 I CB 0.084 38.054 38.000 -0.049 0.000 1.046 50 I HN 0.517 nan 8.210 nan 0.000 0.413 51 G N -0.572 108.198 108.800 -0.050 0.000 3.088 51 G HA2 0.473 4.432 3.960 -0.001 0.000 0.217 51 G HA3 0.473 4.432 3.960 -0.001 0.000 0.217 51 G C 0.432 175.331 174.900 -0.003 0.000 1.159 51 G CA 0.521 45.608 45.100 -0.021 0.000 0.760 51 G HN 0.676 nan 8.290 nan 0.000 0.550 52 G N -0.812 107.969 108.800 -0.032 0.000 2.302 52 G HA2 0.232 4.192 3.960 -0.001 0.000 0.264 52 G HA3 0.232 4.192 3.960 -0.001 0.000 0.264 52 G C -1.419 173.452 174.900 -0.048 0.000 1.335 52 G CA -1.103 44.025 45.100 0.047 0.000 0.982 52 G HN 0.092 nan 8.290 nan 0.000 0.473 53 F N 0.824 120.777 119.950 0.004 0.000 2.470 53 F HA 0.796 5.323 4.527 -0.001 0.000 0.329 53 F C 1.016 176.819 175.800 0.005 0.000 1.072 53 F CA -0.536 57.468 58.000 0.005 0.000 0.989 53 F CB 1.777 40.782 39.000 0.008 0.000 1.193 53 F HN 0.600 nan 8.300 nan 0.000 0.481 54 I N -0.966 119.697 120.570 0.154 0.000 2.846 54 I HA 0.591 4.760 4.170 -0.001 0.000 0.307 54 I C -1.165 175.021 176.117 0.115 0.000 1.053 54 I CA -1.167 60.195 61.300 0.104 0.000 1.050 54 I CB 2.059 40.085 38.000 0.043 0.000 1.239 54 I HN 0.390 nan 8.210 nan 0.000 0.439 55 K N 3.732 124.180 120.400 0.079 0.000 2.258 55 K HA 0.570 4.889 4.320 -0.001 0.000 0.284 55 K C -0.559 176.063 176.600 0.037 0.000 1.051 55 K CA -0.569 55.759 56.287 0.068 0.000 0.923 55 K CB 1.709 34.241 32.500 0.054 0.000 1.046 55 K HN 0.590 nan 8.250 nan 0.000 0.474 56 V N -0.037 119.902 119.914 0.042 0.000 3.102 56 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 56 V C -0.809 175.278 176.094 -0.013 0.000 1.135 56 V CA -1.329 60.975 62.300 0.006 0.000 1.022 56 V CB 1.977 33.817 31.823 0.028 0.000 1.056 56 V HN 0.669 nan 8.190 nan 0.000 0.436 57 R N 1.744 122.181 120.500 -0.104 0.000 2.295 57 R HA 0.458 4.798 4.340 -0.001 0.000 0.324 57 R C -0.703 175.576 176.300 -0.035 0.000 0.968 57 R CA -0.432 55.541 56.100 -0.211 0.000 0.837 57 R CB 1.851 31.669 30.300 -0.803 0.000 1.133 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 3.688 123.520 119.800 0.052 0.000 2.349 58 Q HA 0.175 4.515 4.340 -0.001 0.000 0.254 58 Q C -1.366 174.627 176.000 -0.012 0.000 0.980 58 Q CA -0.343 55.500 55.803 0.067 0.000 0.924 58 Q CB 0.602 29.390 28.738 0.083 0.000 1.209 58 Q HN 0.494 nan 8.270 nan 0.000 0.445 59 Y N 2.412 122.782 120.300 0.118 0.000 2.341 59 Y HA 0.311 4.860 4.550 -0.001 0.000 0.337 59 Y C -0.051 175.896 175.900 0.077 0.000 1.014 59 Y CA -0.634 57.536 58.100 0.116 0.000 1.111 59 Y CB 1.420 39.927 38.460 0.078 0.000 1.194 59 Y HN 0.580 nan 8.280 nan 0.000 0.462 60 D N 2.222 122.741 120.400 0.199 0.000 2.272 60 D HA 0.165 4.804 4.640 -0.001 0.000 0.247 60 D C -0.327 176.040 176.300 0.112 0.000 0.990 60 D CA -0.300 53.776 54.000 0.126 0.000 0.931 60 D CB 1.302 42.152 40.800 0.082 0.000 1.195 60 D HN 0.462 nan 8.370 nan 0.000 0.477 61 Q N 0.260 120.108 119.800 0.079 0.000 2.451 61 Q HA -0.162 4.177 4.340 -0.001 0.000 0.305 61 Q C -0.636 175.400 176.000 0.060 0.000 1.345 61 Q CA 0.641 56.480 55.803 0.061 0.000 0.854 61 Q CB -1.070 27.700 28.738 0.053 0.000 1.162 61 Q HN 0.417 nan 8.270 nan 0.000 0.440 62 I N 1.475 122.081 120.570 0.061 0.000 2.315 62 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 62 I C -1.854 174.277 176.117 0.024 0.000 1.006 62 I CA -2.284 59.040 61.300 0.040 0.000 1.265 62 I CB 0.883 38.901 38.000 0.031 0.000 1.387 62 I HN -0.133 nan 8.210 nan 0.000 0.475 63 P HA 0.358 nan 4.420 nan 0.000 0.271 63 P C -0.498 176.806 177.300 0.007 0.000 1.220 63 P CA 0.085 63.193 63.100 0.013 0.000 0.768 63 P CB 0.797 32.504 31.700 0.011 0.000 0.848 64 I N 2.009 122.586 120.570 0.012 0.000 2.619 64 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 64 I C 0.185 176.314 176.117 0.019 0.000 1.100 64 I CA -0.751 60.554 61.300 0.009 0.000 1.043 64 I CB 2.604 40.609 38.000 0.008 0.000 1.239 64 I HN 0.169 nan 8.210 nan 0.000 0.420 65 E N 6.060 126.272 120.200 0.019 0.000 2.166 65 E HA 0.572 4.921 4.350 -0.001 0.000 0.275 65 E C -1.145 175.478 176.600 0.039 0.000 0.941 65 E CA -0.660 55.760 56.400 0.033 0.000 0.784 65 E CB 2.715 32.430 29.700 0.025 0.000 1.115 65 E HN 0.374 nan 8.360 nan 0.000 0.399 66 I N 2.250 122.858 120.570 0.063 0.000 2.420 66 I HA 0.139 4.308 4.170 -0.001 0.000 0.282 66 I C -0.226 175.946 176.117 0.091 0.000 1.019 66 I CA -0.582 60.748 61.300 0.050 0.000 1.130 66 I CB 1.188 39.201 38.000 0.022 0.000 1.262 66 I HN 0.693 nan 8.210 nan 0.000 0.454 67 C N 5.223 124.569 119.300 0.077 0.000 4.235 67 C HA -0.150 4.309 4.460 -0.001 0.000 0.301 67 C C 1.619 176.722 174.990 0.189 0.000 1.409 67 C CA 0.584 59.668 59.018 0.111 0.000 2.024 67 C CB -2.576 25.221 27.740 0.096 0.000 1.286 67 C HN 1.331 nan 8.230 nan 0.000 0.746 68 G N -0.767 108.099 108.800 0.110 0.000 2.155 68 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 68 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 68 G C -0.341 174.551 174.900 -0.012 0.000 0.983 68 G CA 0.832 45.957 45.100 0.042 0.000 0.676 68 G HN 0.941 nan 8.290 nan 0.000 0.528 69 H N 0.388 119.459 119.070 0.001 0.000 2.504 69 H HA 0.523 5.078 4.556 -0.002 0.000 0.322 69 H C 0.447 175.776 175.328 0.002 0.000 1.055 69 H CA -0.466 55.583 56.048 0.002 0.000 1.231 69 H CB 0.972 30.736 29.762 0.002 0.000 1.417 69 H HN 0.228 nan 8.280 nan 0.000 0.472 70 K N 2.151 122.596 120.400 0.076 0.000 2.270 70 K HA 0.656 4.975 4.320 -0.001 0.000 0.276 70 K C -0.421 176.214 176.600 0.057 0.000 1.023 70 K CA -0.420 55.896 56.287 0.049 0.000 0.955 70 K CB 1.158 33.669 32.500 0.020 0.000 0.975 70 K HN 0.633 nan 8.250 nan 0.000 0.471 71 A N 2.959 125.805 122.820 0.043 0.000 2.569 71 A HA 0.804 5.123 4.320 -0.001 0.000 0.290 71 A C -1.532 176.068 177.584 0.028 0.000 1.136 71 A CA -0.803 51.256 52.037 0.036 0.000 0.710 71 A CB 1.418 20.439 19.000 0.035 0.000 1.303 71 A HN 0.767 nan 8.150 nan 0.000 0.413 72 I N -0.131 120.455 120.570 0.027 0.000 2.680 72 I HA 0.675 4.844 4.170 -0.001 0.000 0.291 72 I C -0.194 175.941 176.117 0.030 0.000 1.244 72 I CA 0.475 61.791 61.300 0.027 0.000 1.042 72 I CB 1.885 39.900 38.000 0.025 0.000 1.277 72 I HN 1.454 nan 8.210 nan 0.000 0.423 73 G N 3.707 112.528 108.800 0.035 0.000 2.348 73 G HA2 0.257 4.216 3.960 -0.001 0.000 0.296 73 G HA3 0.257 4.216 3.960 -0.001 0.000 0.296 73 G C -1.348 173.584 174.900 0.055 0.000 1.258 73 G CA -0.512 44.612 45.100 0.041 0.000 0.868 73 G HN 0.461 nan 8.290 nan 0.000 0.488 74 T N 0.429 115.017 114.554 0.057 0.000 2.832 74 T HA 0.528 4.877 4.350 -0.001 0.000 0.296 74 T C -0.221 174.524 174.700 0.075 0.000 0.968 74 T CA 0.042 62.188 62.100 0.076 0.000 1.107 74 T CB 1.248 70.156 68.868 0.067 0.000 0.916 74 T HN 0.591 nan 8.240 nan 0.000 0.517 75 V N 5.195 125.174 119.914 0.107 0.000 2.588 75 V HA 0.435 4.554 4.120 -0.001 0.000 0.304 75 V C -0.236 175.945 176.094 0.145 0.000 1.042 75 V CA -0.913 61.443 62.300 0.094 0.000 0.877 75 V CB 1.706 33.565 31.823 0.059 0.000 0.996 75 V HN 0.714 nan 8.190 nan 0.000 0.425 76 L N 5.052 126.334 121.223 0.099 0.000 2.289 76 L HA 0.672 5.011 4.340 -0.001 0.000 0.285 76 L C -0.624 176.291 176.870 0.075 0.000 1.049 76 L CA -0.724 54.175 54.840 0.099 0.000 0.804 76 L CB 1.698 43.794 42.059 0.061 0.000 1.195 76 L HN 0.334 nan 8.230 nan 0.000 0.428 77 V N 2.153 122.119 119.914 0.086 0.000 2.448 77 V HA 0.937 5.056 4.120 -0.001 0.000 0.295 77 V C 0.366 176.448 176.094 -0.021 0.000 1.025 77 V CA -0.259 62.057 62.300 0.027 0.000 0.859 77 V CB 1.403 33.245 31.823 0.032 0.000 0.988 77 V HN 1.010 nan 8.190 nan 0.000 0.431 78 G N 4.841 113.625 108.800 -0.028 0.000 2.428 78 G HA2 0.469 4.429 3.960 -0.001 0.000 0.304 78 G HA3 0.469 4.429 3.960 -0.001 0.000 0.304 78 G C -3.153 171.732 174.900 -0.025 0.000 1.303 78 G CA -0.575 44.505 45.100 -0.034 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.186 nan 4.420 nan 0.000 0.225 79 P C 0.262 177.555 177.300 -0.012 0.000 1.768 79 P CA 0.281 63.372 63.100 -0.015 0.000 0.943 79 P CB -0.128 31.566 31.700 -0.009 0.000 1.936 80 T N 1.754 116.300 114.554 -0.015 0.000 2.909 80 T HA 0.272 4.622 4.350 -0.001 0.000 0.289 80 T C -1.317 173.374 174.700 -0.015 0.000 1.005 80 T CA -2.063 60.028 62.100 -0.015 0.000 1.084 80 T CB 0.746 69.604 68.868 -0.017 0.000 0.975 80 T HN 0.031 nan 8.240 nan 0.000 0.509 81 P HA 0.121 nan 4.420 nan 0.000 0.229 81 P C -0.257 177.035 177.300 -0.013 0.000 1.160 81 P CA 0.350 63.442 63.100 -0.013 0.000 0.777 81 P CB 0.178 31.870 31.700 -0.012 0.000 0.814 82 V N 0.080 119.985 119.914 -0.015 0.000 2.888 82 V HA 0.268 4.387 4.120 -0.001 0.000 0.309 82 V C -0.236 175.848 176.094 -0.015 0.000 1.114 82 V CA -1.074 61.218 62.300 -0.014 0.000 0.940 82 V CB 2.079 33.894 31.823 -0.014 0.000 1.021 82 V HN -0.121 nan 8.190 nan 0.000 0.426 83 N N 3.032 121.723 118.700 -0.015 0.000 2.475 83 N HA 0.470 5.209 4.740 -0.001 0.000 0.267 83 N C -0.835 174.667 175.510 -0.014 0.000 1.169 83 N CA 0.166 53.208 53.050 -0.015 0.000 0.947 83 N CB 1.341 39.819 38.487 -0.015 0.000 1.061 83 N HN 0.563 nan 8.380 nan 0.000 0.466 84 I N 3.393 123.956 120.570 -0.013 0.000 2.418 84 I HA 0.275 4.444 4.170 -0.001 0.000 0.287 84 I C -0.297 175.814 176.117 -0.010 0.000 1.008 84 I CA -0.680 60.612 61.300 -0.013 0.000 1.104 84 I CB 1.589 39.580 38.000 -0.015 0.000 1.264 84 I HN 0.165 nan 8.210 nan 0.000 0.438 85 I N 5.648 126.212 120.570 -0.011 0.000 2.304 85 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 85 I C 0.859 176.970 176.117 -0.010 0.000 1.018 85 I CA 0.059 61.354 61.300 -0.008 0.000 1.260 85 I CB 0.680 38.673 38.000 -0.010 0.000 1.390 85 I HN 0.599 nan 8.210 nan 0.000 0.475 86 G N 5.754 114.551 108.800 -0.005 0.000 2.557 86 G HA2 0.411 4.370 3.960 -0.001 0.000 0.302 86 G HA3 0.411 4.370 3.960 -0.001 0.000 0.302 86 G C 0.858 175.756 174.900 -0.004 0.000 1.311 86 G CA -0.533 44.563 45.100 -0.006 0.000 1.030 86 G HN 0.567 nan 8.290 nan 0.000 0.509 87 R N 0.123 120.621 120.500 -0.003 0.000 2.120 87 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 87 R C 2.429 178.731 176.300 0.002 0.000 1.123 87 R CA 1.395 57.494 56.100 -0.002 0.000 0.975 87 R CB -0.199 30.101 30.300 -0.001 0.000 0.866 87 R HN 0.714 nan 8.270 nan 0.000 0.446 88 N N 1.374 120.078 118.700 0.007 0.000 2.192 88 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 88 N C 1.520 177.037 175.510 0.012 0.000 1.013 88 N CA 1.559 54.616 53.050 0.012 0.000 0.863 88 N CB -0.257 38.241 38.487 0.018 0.000 0.990 88 N HN 0.312 nan 8.380 nan 0.000 0.430 89 L N -0.274 120.954 121.223 0.009 0.000 2.316 89 L HA 0.194 4.534 4.340 -0.001 0.000 0.207 89 L C 2.510 179.380 176.870 -0.000 0.000 1.070 89 L CA 0.039 54.884 54.840 0.008 0.000 0.820 89 L CB -0.228 41.837 42.059 0.009 0.000 0.992 89 L HN -0.008 nan 8.230 nan 0.000 0.466 90 L N 0.335 121.554 121.223 -0.008 0.000 2.079 90 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 90 L C 2.835 179.694 176.870 -0.018 0.000 1.081 90 L CA 2.075 56.903 54.840 -0.019 0.000 0.752 90 L CB -1.040 41.007 42.059 -0.020 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.433 91 T N -3.334 111.216 114.554 -0.007 0.000 2.788 91 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 91 T C 1.749 176.450 174.700 0.002 0.000 1.044 91 T CA 1.114 63.212 62.100 -0.003 0.000 1.139 91 T CB -0.352 68.517 68.868 0.002 0.000 0.867 91 T HN 0.402 nan 8.240 nan 0.000 0.454 92 Q N 1.017 120.822 119.800 0.008 0.000 2.224 92 Q HA 0.087 4.426 4.340 -0.001 0.000 0.203 92 Q C 2.284 178.301 176.000 0.028 0.000 0.970 92 Q CA 1.292 57.106 55.803 0.019 0.000 0.865 92 Q CB -0.479 28.273 28.738 0.023 0.000 0.922 92 Q HN 0.859 nan 8.270 nan 0.000 0.445 93 I N -4.103 116.472 120.570 0.008 0.000 3.875 93 I HA 0.382 4.551 4.170 -0.001 0.000 0.329 93 I C 0.779 176.871 176.117 -0.042 0.000 1.295 93 I CA 0.366 61.663 61.300 -0.004 0.000 1.129 93 I CB -0.014 37.937 38.000 -0.080 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.506 110.295 108.800 -0.018 0.000 2.176 94 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.252 94 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.252 94 G C 0.211 175.086 174.900 -0.041 0.000 1.024 94 G CA 0.122 45.211 45.100 -0.017 0.000 0.755 94 G HN 0.614 nan 8.290 nan 0.000 0.507 95 C N 2.052 121.320 119.300 -0.053 0.000 2.514 95 C HA 0.794 5.254 4.460 -0.001 0.000 0.392 95 C C 1.200 176.172 174.990 -0.031 0.000 1.294 95 C CA 0.674 59.659 59.018 -0.055 0.000 1.957 95 C CB -0.443 27.259 27.740 -0.063 0.000 2.541 95 C HN 1.014 nan 8.230 nan 0.000 0.569 96 T N 4.697 119.235 114.554 -0.026 0.000 2.916 96 T HA 0.644 4.993 4.350 -0.001 0.000 0.292 96 T C -0.749 173.950 174.700 -0.001 0.000 1.064 96 T CA -0.811 61.281 62.100 -0.013 0.000 1.011 96 T CB 1.062 69.920 68.868 -0.016 0.000 1.152 96 T HN 0.607 nan 8.240 nan 0.000 0.510 97 L N 1.738 122.972 121.223 0.019 0.000 2.325 97 L HA 0.596 4.935 4.340 -0.001 0.000 0.279 97 L C -0.475 176.433 176.870 0.064 0.000 1.054 97 L CA -0.838 54.037 54.840 0.059 0.000 0.804 97 L CB 1.162 43.282 42.059 0.103 0.000 1.200 97 L HN 0.744 nan 8.230 nan 0.000 0.436 98 N N 2.833 121.593 118.700 0.101 0.000 2.397 98 N HA 0.686 5.426 4.740 -0.001 0.000 0.291 98 N C -1.244 174.366 175.510 0.168 0.000 1.065 98 N CA -0.496 52.577 53.050 0.038 0.000 0.884 98 N CB 1.908 40.396 38.487 0.002 0.000 1.551 98 N HN 0.408 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574