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 2xul_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTXXXXXXE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.047 122.451 120.400 0.006 0.000 2.426 2 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 2 K C -1.201 175.406 176.600 0.011 0.000 0.941 2 K CA -0.839 55.454 56.287 0.010 0.000 0.808 2 K CB 2.938 35.444 32.500 0.011 0.000 1.265 2 K HN 0.602 nan 8.250 nan 0.000 0.432 3 K N 2.276 122.686 120.400 0.017 0.000 2.227 3 K HA 0.382 4.701 4.320 -0.000 0.000 0.280 3 K C -0.710 175.907 176.600 0.029 0.000 1.041 3 K CA -0.346 55.953 56.287 0.020 0.000 0.905 3 K CB 0.486 33.000 32.500 0.023 0.000 1.068 3 K HN 0.476 nan 8.250 nan 0.000 0.470 4 I N 4.002 124.584 120.570 0.021 0.000 2.330 4 I HA 0.176 4.345 4.170 -0.000 0.000 0.289 4 I C -0.347 175.783 176.117 0.022 0.000 1.001 4 I CA -0.320 60.991 61.300 0.018 0.000 1.193 4 I CB 1.656 39.653 38.000 -0.004 0.000 1.345 4 I HN 0.583 nan 8.210 nan 0.000 0.461 5 E N 5.761 125.991 120.200 0.051 0.000 2.113 5 E HA 0.659 5.009 4.350 -0.000 0.000 0.273 5 E C -0.792 175.799 176.600 -0.014 0.000 0.924 5 E CA -0.652 55.788 56.400 0.066 0.000 0.764 5 E CB 1.760 31.576 29.700 0.194 0.000 1.104 5 E HN 0.645 nan 8.360 nan 0.000 0.406 6 A N 4.615 127.409 122.820 -0.043 0.000 2.330 6 A HA 0.476 4.796 4.320 -0.000 0.000 0.313 6 A C -0.694 176.843 177.584 -0.079 0.000 1.124 6 A CA -0.733 51.238 52.037 -0.110 0.000 0.774 6 A CB 0.646 19.586 19.000 -0.100 0.000 1.198 6 A HN 0.472 nan 8.150 nan 0.000 0.465 7 I N 4.547 125.053 120.570 -0.107 0.000 2.304 7 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 7 I C 0.214 176.283 176.117 -0.081 0.000 1.018 7 I CA -0.107 61.159 61.300 -0.057 0.000 1.260 7 I CB 0.027 38.020 38.000 -0.012 0.000 1.390 7 I HN 0.696 nan 8.210 nan 0.000 0.475 8 I N 3.422 123.945 120.570 -0.077 0.000 3.206 8 I HA 0.635 4.805 4.170 -0.000 0.000 0.313 8 I C -0.043 176.005 176.117 -0.114 0.000 1.103 8 I CA -1.388 59.846 61.300 -0.110 0.000 0.985 8 I CB 1.781 39.700 38.000 -0.135 0.000 1.240 8 I HN 0.343 nan 8.210 nan 0.000 0.464 9 R N 2.042 122.432 120.500 -0.184 0.000 2.570 9 R HA 0.183 4.523 4.340 -0.000 0.000 0.277 9 R C -1.850 174.312 176.300 -0.229 0.000 1.039 9 R CA -0.992 54.981 56.100 -0.211 0.000 1.065 9 R CB 0.071 30.130 30.300 -0.401 0.000 0.964 9 R HN 0.465 nan 8.270 nan 0.000 0.428 10 P HA -0.200 nan 4.420 nan 0.000 0.216 10 P C 0.771 178.057 177.300 -0.024 0.000 1.150 10 P CA 1.343 64.430 63.100 -0.023 0.000 0.837 10 P CB 0.014 31.748 31.700 0.057 0.000 0.786 11 F N -1.628 118.325 119.950 0.005 0.000 2.699 11 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 11 F C 1.293 177.093 175.800 0.000 0.000 1.154 11 F CA 0.659 58.661 58.000 0.003 0.000 1.457 11 F CB -0.864 38.137 39.000 0.003 0.000 1.106 11 F HN -0.286 nan 8.300 nan 0.000 0.585 12 K N 0.978 121.030 120.400 -0.579 0.000 2.444 12 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 12 K C 1.787 178.289 176.600 -0.163 0.000 1.024 12 K CA 0.126 56.178 56.287 -0.392 0.000 1.077 12 K CB -0.264 31.929 32.500 -0.512 0.000 0.833 12 K HN 0.381 nan 8.250 nan 0.000 0.517 13 L N 1.808 122.969 121.223 -0.104 0.000 2.012 13 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 13 L C 1.380 178.233 176.870 -0.028 0.000 1.073 13 L CA 2.021 56.828 54.840 -0.054 0.000 0.748 13 L CB -0.337 41.707 42.059 -0.026 0.000 0.891 13 L HN 0.080 nan 8.230 nan 0.000 0.431 14 D N -0.428 119.969 120.400 -0.004 0.000 2.084 14 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 14 D C 2.116 178.416 176.300 0.000 0.000 0.990 14 D CA 1.514 55.518 54.000 0.007 0.000 0.826 14 D CB -0.096 40.721 40.800 0.028 0.000 0.971 14 D HN 0.498 nan 8.370 nan 0.000 0.453 15 E N 0.174 120.374 120.200 -0.000 0.000 2.085 15 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 15 E C 2.268 178.856 176.600 -0.021 0.000 0.994 15 E CA 1.102 57.498 56.400 -0.005 0.000 0.801 15 E CB 0.110 29.808 29.700 -0.003 0.000 0.743 15 E HN 0.149 nan 8.360 nan 0.000 0.453 16 V N 1.229 121.120 119.914 -0.038 0.000 2.427 16 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 16 V C 2.352 178.430 176.094 -0.027 0.000 1.051 16 V CA 1.903 64.180 62.300 -0.040 0.000 1.048 16 V CB -0.671 31.119 31.823 -0.054 0.000 0.666 16 V HN 0.190 nan 8.190 nan 0.000 0.456 17 K N 0.640 121.027 120.400 -0.022 0.000 2.026 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 17 K C 2.175 178.768 176.600 -0.010 0.000 1.048 17 K CA 1.948 58.227 56.287 -0.015 0.000 0.929 17 K CB -0.284 32.210 32.500 -0.010 0.000 0.713 17 K HN 0.461 nan 8.250 nan 0.000 0.439 18 I N 1.311 121.876 120.570 -0.007 0.000 2.179 18 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 18 I C 2.556 178.669 176.117 -0.006 0.000 1.088 18 I CA 1.335 62.632 61.300 -0.004 0.000 1.357 18 I CB -0.360 37.640 38.000 0.000 0.000 1.051 18 I HN 0.273 nan 8.210 nan 0.000 0.409 19 A N 0.552 123.366 122.820 -0.010 0.000 1.972 19 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 19 A C 2.281 179.858 177.584 -0.012 0.000 1.169 19 A CA 1.355 53.386 52.037 -0.011 0.000 0.635 19 A CB -0.675 18.316 19.000 -0.015 0.000 0.810 19 A HN 0.384 nan 8.150 nan 0.000 0.446 20 L N -1.046 120.169 121.223 -0.013 0.000 2.068 20 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 20 L C 2.483 179.347 176.870 -0.009 0.000 1.076 20 L CA 0.777 55.609 54.840 -0.013 0.000 0.753 20 L CB -0.415 41.635 42.059 -0.015 0.000 0.910 20 L HN 0.216 nan 8.230 nan 0.000 0.439 21 V N 0.059 119.968 119.914 -0.008 0.000 2.427 21 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 21 V C 2.122 178.213 176.094 -0.005 0.000 1.051 21 V CA 1.473 63.770 62.300 -0.006 0.000 1.048 21 V CB -0.641 31.180 31.823 -0.004 0.000 0.666 21 V HN 0.469 nan 8.190 nan 0.000 0.456 22 N N 0.764 119.461 118.700 -0.005 0.000 2.272 22 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 22 N C 1.455 176.962 175.510 -0.004 0.000 1.014 22 N CA 1.479 54.527 53.050 -0.004 0.000 0.870 22 N CB -0.233 38.252 38.487 -0.003 0.000 0.975 22 N HN 0.518 nan 8.380 nan 0.000 0.433 23 A N -0.587 122.229 122.820 -0.006 0.000 2.379 23 A HA 0.494 4.814 4.320 -0.000 0.000 0.236 23 A C 1.439 179.020 177.584 -0.005 0.000 1.272 23 A CA 0.482 52.515 52.037 -0.006 0.000 0.886 23 A CB -0.292 18.704 19.000 -0.008 0.000 0.962 23 A HN 0.260 nan 8.150 nan 0.000 0.504 24 G N -0.468 108.329 108.800 -0.005 0.000 2.184 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 24 G C 0.058 174.955 174.900 -0.005 0.000 0.975 24 G CA 0.288 45.385 45.100 -0.004 0.000 0.642 24 G HN 0.397 nan 8.290 nan 0.000 0.536 25 I N 1.590 122.156 120.570 -0.006 0.000 2.347 25 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 25 I C 0.444 176.557 176.117 -0.006 0.000 1.090 25 I CA -0.590 60.706 61.300 -0.006 0.000 1.314 25 I CB 0.832 38.827 38.000 -0.008 0.000 1.423 25 I HN -0.082 nan 8.210 nan 0.000 0.503 26 V N 5.970 125.881 119.914 -0.005 0.000 2.315 26 V HA 0.760 4.880 4.120 -0.000 0.000 0.265 26 V C 0.354 176.446 176.094 -0.004 0.000 1.019 26 V CA -0.393 61.905 62.300 -0.004 0.000 0.824 26 V CB 1.093 32.914 31.823 -0.003 0.000 1.072 26 V HN 0.974 nan 8.190 nan 0.000 0.448 27 G N 5.023 113.821 108.800 -0.004 0.000 2.050 27 G HA2 0.540 4.499 3.960 -0.000 0.000 0.274 27 G HA3 0.540 4.499 3.960 -0.000 0.000 0.274 27 G C -1.352 173.545 174.900 -0.004 0.000 1.733 27 G CA -0.487 44.611 45.100 -0.004 0.000 0.905 27 G HN 0.613 nan 8.290 nan 0.000 0.728 28 M N -0.097 119.501 119.600 -0.004 0.000 2.682 28 M HA 0.817 5.296 4.480 -0.000 0.000 0.272 28 M C -1.267 175.031 176.300 -0.004 0.000 1.232 28 M CA -0.936 54.361 55.300 -0.005 0.000 0.849 28 M CB 2.067 34.662 32.600 -0.008 0.000 1.695 28 M HN 0.283 nan 8.290 nan 0.000 0.481 29 T N 1.442 115.994 114.554 -0.004 0.000 2.848 29 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 29 T C -1.051 173.647 174.700 -0.004 0.000 0.995 29 T CA -0.570 61.529 62.100 -0.003 0.000 0.970 29 T CB 2.100 70.968 68.868 -0.001 0.000 0.976 29 T HN 0.518 nan 8.240 nan 0.000 0.441 30 V N 2.659 122.571 119.914 -0.004 0.000 2.604 30 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 30 V C -0.302 175.790 176.094 -0.003 0.000 1.043 30 V CA -0.650 61.647 62.300 -0.005 0.000 0.888 30 V CB 2.138 33.957 31.823 -0.007 0.000 0.995 30 V HN 0.969 nan 8.190 nan 0.000 0.429 31 S N 2.511 118.209 115.700 -0.003 0.000 2.541 31 S HA 0.468 4.938 4.470 -0.000 0.000 0.280 31 S C -0.851 173.748 174.600 -0.002 0.000 1.112 31 S CA -0.867 57.331 58.200 -0.003 0.000 0.925 31 S CB 1.871 65.070 63.200 -0.002 0.000 1.067 31 S HN 0.767 nan 8.310 nan 0.000 0.479 32 E N 1.679 121.878 120.200 -0.002 0.000 2.289 32 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 32 E C -0.220 176.377 176.600 -0.005 0.000 1.032 32 E CA -0.497 55.903 56.400 -0.000 0.000 0.854 32 E CB 1.018 30.719 29.700 0.001 0.000 1.046 32 E HN 0.448 nan 8.360 nan 0.000 0.409 33 V N 0.254 120.168 119.914 0.000 0.000 3.167 33 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 33 V C -0.697 175.401 176.094 0.006 0.000 1.207 33 V CA -1.248 61.048 62.300 -0.007 0.000 1.059 33 V CB 2.148 33.971 31.823 0.001 0.000 1.079 33 V HN 0.582 nan 8.190 nan 0.000 0.446 34 R N 0.066 120.561 120.500 -0.008 0.000 2.740 34 R HA 0.883 5.223 4.340 -0.000 0.000 0.282 34 R C -0.239 176.146 176.300 0.141 0.000 0.969 34 R CA -0.193 55.939 56.100 0.054 0.000 0.918 34 R CB 2.231 32.511 30.300 -0.032 0.000 1.175 34 R HN 1.329 nan 8.270 nan 0.000 0.464 35 G N 1.277 110.250 108.800 0.288 0.000 2.608 35 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 35 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 35 G C -1.665 173.409 174.900 0.291 0.000 1.425 35 G CA -0.721 44.549 45.100 0.283 0.000 0.787 35 G HN 0.436 nan 8.290 nan 0.000 0.484 36 F N -1.268 118.759 119.950 0.128 0.000 2.629 36 F HA 0.947 5.474 4.527 -0.000 0.000 0.316 36 F C 0.384 176.200 175.800 0.027 0.000 1.081 36 F CA -0.742 57.261 58.000 0.006 0.000 0.954 36 F CB 1.383 40.295 39.000 -0.146 0.000 1.337 36 F HN 0.877 nan 8.300 nan 0.000 0.474 37 G N 0.627 109.578 108.800 0.253 0.000 3.135 37 G HA2 0.356 4.316 3.960 -0.000 0.000 0.159 37 G HA3 0.356 4.316 3.960 -0.000 0.000 0.159 37 G C 0.176 175.216 174.900 0.234 0.000 1.244 37 G CA -1.034 44.165 45.100 0.165 0.000 0.965 37 G HN 0.653 nan 8.290 nan 0.000 0.599 38 R N -0.422 120.156 120.500 0.130 0.000 2.120 38 R HA -0.058 4.281 4.340 -0.000 0.000 0.234 38 R C 2.091 178.432 176.300 0.069 0.000 1.123 38 R CA 1.197 57.357 56.100 0.100 0.000 0.975 38 R CB -0.093 30.242 30.300 0.059 0.000 0.866 38 R HN 0.348 nan 8.270 nan 0.000 0.446 39 Q N 1.079 120.909 119.800 0.051 0.000 2.322 39 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 39 Q C -0.425 175.548 176.000 -0.045 0.000 0.923 39 Q CA 0.115 55.914 55.803 -0.006 0.000 0.949 39 Q CB 0.166 28.893 28.738 -0.018 0.000 1.039 39 Q HN 0.165 nan 8.270 nan 0.000 0.496 40 K N -1.142 119.244 120.400 -0.022 0.000 3.078 40 K HA -0.284 4.035 4.320 -0.000 0.000 0.261 40 K C 0.540 176.998 176.600 -0.236 0.000 0.947 40 K CA 0.602 56.742 56.287 -0.245 0.000 0.702 40 K CB -2.780 29.463 32.500 -0.428 0.000 1.318 40 K HN 0.525 nan 8.250 nan 0.000 0.473 41 G N -0.094 108.681 108.800 -0.043 0.000 2.148 41 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 41 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 41 G C -0.135 174.738 174.900 -0.046 0.000 0.981 41 G CA 0.622 45.710 45.100 -0.021 0.000 0.670 41 G HN 0.585 nan 8.290 nan 0.000 0.528 42 Q N 0.934 120.692 119.800 -0.071 0.000 2.421 42 Q HA 0.534 4.873 4.340 -0.000 0.000 0.242 42 Q C 0.510 176.479 176.000 -0.053 0.000 1.024 42 Q CA 0.514 56.267 55.803 -0.084 0.000 0.891 42 Q CB 1.023 29.671 28.738 -0.150 0.000 1.222 42 Q HN 1.107 nan 8.270 nan 0.000 0.483 51 Y N 2.299 122.566 120.300 -0.054 0.000 2.631 51 Y HA 0.525 5.074 4.550 -0.001 0.000 0.328 51 Y C 1.106 176.954 175.900 -0.088 0.000 1.118 51 Y CA -0.510 57.550 58.100 -0.067 0.000 1.206 51 Y CB 0.998 39.415 38.460 -0.073 0.000 1.337 51 Y HN -0.181 nan 8.280 nan 0.000 0.515 52 T N 0.284 114.925 114.554 0.144 0.000 2.910 52 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 52 T C -0.526 174.112 174.700 -0.104 0.000 1.015 52 T CA -0.796 61.305 62.100 0.002 0.000 1.094 52 T CB 0.556 69.426 68.868 0.004 0.000 0.968 52 T HN 0.504 nan 8.240 nan 0.000 0.521 53 V N -0.419 119.375 119.914 -0.201 0.000 2.409 53 V HA 0.719 4.839 4.120 -0.000 0.000 0.291 53 V C -0.522 175.311 176.094 -0.434 0.000 1.020 53 V CA -0.906 61.136 62.300 -0.431 0.000 0.848 53 V CB 0.957 32.419 31.823 -0.601 0.000 0.990 53 V HN 0.983 nan 8.190 nan 0.000 0.430 54 E N 2.845 122.785 120.200 -0.434 0.000 2.336 54 E HA 0.705 5.054 4.350 -0.000 0.000 0.267 54 E C -1.693 174.753 176.600 -0.257 0.000 0.906 54 E CA -0.783 55.457 56.400 -0.267 0.000 0.781 54 E CB 2.563 32.217 29.700 -0.076 0.000 1.261 54 E HN 0.671 nan 8.360 nan 0.000 0.436 55 F N 1.703 121.735 119.950 0.137 0.000 2.420 55 F HA 0.396 4.923 4.527 -0.001 0.000 0.342 55 F C -0.194 175.677 175.800 0.118 0.000 1.113 55 F CA -0.490 57.625 58.000 0.191 0.000 1.059 55 F CB 0.633 39.729 39.000 0.160 0.000 1.128 55 F HN 0.113 nan 8.300 nan 0.000 0.475 56 L N 2.946 124.348 121.223 0.300 0.000 2.330 56 L HA 0.443 4.782 4.340 -0.000 0.000 0.271 56 L C -0.285 176.681 176.870 0.160 0.000 1.013 56 L CA -1.370 53.581 54.840 0.185 0.000 0.816 56 L CB 1.233 43.373 42.059 0.135 0.000 1.287 56 L HN 0.371 nan 8.230 nan 0.000 0.435 57 Q N 2.875 122.744 119.800 0.114 0.000 2.289 57 Q HA 0.245 4.585 4.340 -0.000 0.000 0.273 57 Q C -0.734 175.308 176.000 0.070 0.000 1.029 57 Q CA 0.276 56.129 55.803 0.083 0.000 0.896 57 Q CB 0.991 29.770 28.738 0.068 0.000 1.182 57 Q HN 0.333 nan 8.270 nan 0.000 0.385 58 K N 2.073 122.505 120.400 0.052 0.000 2.395 58 K HA 0.599 4.919 4.320 -0.000 0.000 0.245 58 K C -0.286 176.321 176.600 0.011 0.000 1.017 58 K CA -0.897 55.407 56.287 0.028 0.000 0.852 58 K CB 1.610 34.128 32.500 0.030 0.000 1.311 58 K HN 0.408 nan 8.250 nan 0.000 0.452 59 L N 1.115 122.332 121.223 -0.010 0.000 2.346 59 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 59 L C -0.209 176.652 176.870 -0.016 0.000 1.007 59 L CA -0.915 53.917 54.840 -0.013 0.000 0.818 59 L CB 1.938 43.982 42.059 -0.025 0.000 1.284 59 L HN 0.469 nan 8.230 nan 0.000 0.424 60 K N 2.912 123.308 120.400 -0.006 0.000 2.307 60 K HA 0.547 4.866 4.320 -0.000 0.000 0.263 60 K C -1.528 175.069 176.600 -0.006 0.000 0.973 60 K CA -0.640 55.647 56.287 0.000 0.000 0.846 60 K CB 1.157 33.667 32.500 0.016 0.000 1.100 60 K HN 0.296 nan 8.250 nan 0.000 0.438 61 L N 3.973 125.188 121.223 -0.013 0.000 2.295 61 L HA 0.373 4.713 4.340 -0.000 0.000 0.285 61 L C -0.530 176.338 176.870 -0.003 0.000 1.035 61 L CA -0.038 54.793 54.840 -0.014 0.000 0.806 61 L CB 1.494 43.537 42.059 -0.027 0.000 1.214 61 L HN 0.674 nan 8.230 nan 0.000 0.426 62 E N 4.598 124.798 120.200 0.001 0.000 2.176 62 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 62 E C -1.089 175.512 176.600 0.002 0.000 0.893 62 E CA -0.321 56.083 56.400 0.007 0.000 0.761 62 E CB 2.177 31.884 29.700 0.012 0.000 1.133 62 E HN 0.381 nan 8.360 nan 0.000 0.409 63 I N 2.607 123.178 120.570 0.002 0.000 2.478 63 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 63 I C -0.840 175.278 176.117 0.002 0.000 1.042 63 I CA -1.052 60.247 61.300 -0.001 0.000 1.067 63 I CB 1.915 39.911 38.000 -0.007 0.000 1.233 63 I HN 0.222 nan 8.210 nan 0.000 0.431 64 V N 6.970 126.885 119.914 0.002 0.000 2.394 64 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 64 V C 0.029 176.124 176.094 0.001 0.000 1.031 64 V CA -0.495 61.807 62.300 0.003 0.000 0.881 64 V CB 1.648 33.473 31.823 0.003 0.000 0.982 64 V HN 0.553 nan 8.190 nan 0.000 0.451 65 V N 1.627 121.541 119.914 0.001 0.000 3.160 65 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 65 V C -0.387 175.707 176.094 0.001 0.000 1.181 65 V CA -1.146 61.154 62.300 -0.000 0.000 1.047 65 V CB 1.922 33.744 31.823 -0.002 0.000 1.068 65 V HN 0.756 nan 8.190 nan 0.000 0.441 66 E N 0.859 121.059 120.200 -0.000 0.000 2.404 66 E HA 0.091 4.441 4.350 -0.000 0.000 0.261 66 E C 0.129 176.729 176.600 0.000 0.000 1.074 66 E CA 0.079 56.479 56.400 0.000 0.000 0.917 66 E CB 0.591 30.291 29.700 -0.000 0.000 0.965 66 E HN 0.784 nan 8.360 nan 0.000 0.433 67 D N 1.751 122.151 120.400 0.001 0.000 2.149 67 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 67 D C 1.670 177.970 176.300 -0.000 0.000 1.001 67 D CA 1.752 55.752 54.000 0.001 0.000 0.849 67 D CB -0.306 40.495 40.800 0.002 0.000 0.939 67 D HN 0.540 nan 8.370 nan 0.000 0.449 68 A N 0.181 123.001 122.820 -0.001 0.000 2.125 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 68 A C 1.905 179.488 177.584 -0.002 0.000 1.156 68 A CA 1.158 53.194 52.037 -0.001 0.000 0.671 68 A CB -0.344 18.655 19.000 -0.001 0.000 0.794 68 A HN 0.282 nan 8.150 nan 0.000 0.459 69 Q N -1.007 118.792 119.800 -0.003 0.000 2.384 69 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 69 Q C 1.727 177.724 176.000 -0.005 0.000 0.904 69 Q CA 0.383 56.183 55.803 -0.004 0.000 0.933 69 Q CB 0.089 28.824 28.738 -0.004 0.000 1.077 69 Q HN 0.431 nan 8.270 nan 0.000 0.522 70 V N 1.963 121.874 119.914 -0.004 0.000 2.250 70 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 70 V C 1.627 177.715 176.094 -0.009 0.000 1.060 70 V CA 2.273 64.570 62.300 -0.005 0.000 1.030 70 V CB -0.406 31.416 31.823 -0.001 0.000 0.643 70 V HN 0.386 nan 8.190 nan 0.000 0.445 71 D N -0.514 119.881 120.400 -0.008 0.000 2.117 71 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 71 D C 2.258 178.550 176.300 -0.012 0.000 0.987 71 D CA 1.841 55.835 54.000 -0.010 0.000 0.829 71 D CB -0.448 40.347 40.800 -0.008 0.000 0.961 71 D HN 0.433 nan 8.370 nan 0.000 0.460 72 T N 0.804 115.352 114.554 -0.011 0.000 2.652 72 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 72 T C 2.274 176.965 174.700 -0.015 0.000 1.039 72 T CA 1.099 63.193 62.100 -0.012 0.000 1.153 72 T CB -0.405 68.458 68.868 -0.009 0.000 0.863 72 T HN -0.029 nan 8.240 nan 0.000 0.428 73 V N 1.251 121.156 119.914 -0.015 0.000 2.295 73 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 73 V C 2.390 178.469 176.094 -0.027 0.000 1.049 73 V CA 1.512 63.800 62.300 -0.019 0.000 1.024 73 V CB -0.674 31.139 31.823 -0.017 0.000 0.648 73 V HN 0.469 nan 8.190 nan 0.000 0.447 74 I N 0.281 120.834 120.570 -0.027 0.000 2.163 74 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 74 I C 2.332 178.428 176.117 -0.035 0.000 1.085 74 I CA 1.827 63.105 61.300 -0.036 0.000 1.347 74 I CB -0.625 37.354 38.000 -0.034 0.000 1.044 74 I HN 0.317 nan 8.210 nan 0.000 0.408 75 D N 0.890 121.274 120.400 -0.026 0.000 2.123 75 D HA -0.167 4.472 4.640 -0.000 0.000 0.196 75 D C 2.176 178.461 176.300 -0.026 0.000 0.992 75 D CA 1.160 55.145 54.000 -0.024 0.000 0.833 75 D CB -0.282 40.507 40.800 -0.018 0.000 0.954 75 D HN 0.172 nan 8.370 nan 0.000 0.455 76 K N 0.643 121.028 120.400 -0.024 0.000 2.057 76 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 76 K C 2.386 178.966 176.600 -0.033 0.000 1.049 76 K CA 0.362 56.634 56.287 -0.025 0.000 0.931 76 K CB -0.679 31.808 32.500 -0.021 0.000 0.714 76 K HN 0.285 nan 8.250 nan 0.000 0.440 77 I N 0.328 120.874 120.570 -0.040 0.000 2.163 77 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 77 I C 2.191 178.274 176.117 -0.057 0.000 1.081 77 I CA 0.814 62.083 61.300 -0.052 0.000 1.353 77 I CB -0.331 37.633 38.000 -0.061 0.000 1.054 77 I HN -0.163 nan 8.210 nan 0.000 0.407 78 V N 1.250 121.131 119.914 -0.054 0.000 2.250 78 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 78 V C 2.691 178.759 176.094 -0.043 0.000 1.060 78 V CA 2.344 64.612 62.300 -0.053 0.000 1.030 78 V CB -1.097 30.699 31.823 -0.046 0.000 0.643 78 V HN 0.545 nan 8.190 nan 0.000 0.445 79 A N -0.550 122.250 122.820 -0.033 0.000 1.930 79 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 79 A C 2.363 179.932 177.584 -0.025 0.000 1.175 79 A CA 1.930 53.953 52.037 -0.024 0.000 0.627 79 A CB -0.655 18.335 19.000 -0.017 0.000 0.815 79 A HN 0.598 nan 8.150 nan 0.000 0.443 80 A N -0.471 122.329 122.820 -0.033 0.000 1.929 80 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 80 A C 2.338 179.889 177.584 -0.056 0.000 1.176 80 A CA 1.798 53.813 52.037 -0.036 0.000 0.628 80 A CB -0.645 18.331 19.000 -0.039 0.000 0.816 80 A HN 0.984 nan 8.150 nan 0.000 0.444 81 A N -0.125 122.649 122.820 -0.076 0.000 2.095 81 A HA 0.183 4.502 4.320 -0.000 0.000 0.212 81 A C 1.424 178.949 177.584 -0.099 0.000 1.162 81 A CA 0.348 52.314 52.037 -0.119 0.000 0.753 81 A CB -0.235 18.691 19.000 -0.123 0.000 0.840 81 A HN 0.653 nan 8.150 nan 0.000 0.468 82 R N 0.141 120.607 120.500 -0.056 0.000 2.582 82 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 82 R C 0.271 176.570 176.300 -0.002 0.000 1.078 82 R CA 0.851 56.931 56.100 -0.033 0.000 1.127 82 R CB 0.253 30.537 30.300 -0.026 0.000 1.038 82 R HN 0.138 nan 8.270 nan 0.000 0.500 83 T N -2.730 111.834 114.554 0.017 0.000 3.092 83 T HA 0.248 4.598 4.350 -0.000 0.000 0.273 83 T C 1.138 175.861 174.700 0.039 0.000 0.898 83 T CA 0.184 62.316 62.100 0.054 0.000 0.868 83 T CB 0.458 69.389 68.868 0.104 0.000 1.228 83 T HN 0.953 nan 8.240 nan 0.000 0.555 84 G N 1.334 110.147 108.800 0.022 0.000 2.175 84 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 84 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 84 G C -0.327 174.583 174.900 0.017 0.000 0.982 84 G CA 0.067 45.176 45.100 0.016 0.000 0.641 84 G HN 0.619 nan 8.290 nan 0.000 0.527 85 E N 0.390 120.605 120.200 0.025 0.000 2.207 85 E HA 0.530 4.879 4.350 -0.000 0.000 0.270 85 E C 1.206 177.819 176.600 0.021 0.000 0.927 85 E CA -0.887 55.528 56.400 0.026 0.000 0.799 85 E CB 1.557 31.281 29.700 0.040 0.000 1.172 85 E HN 0.741 nan 8.360 nan 0.000 0.404 86 I N -1.614 118.966 120.570 0.016 0.000 2.880 86 I HA 0.233 4.403 4.170 -0.000 0.000 0.296 86 I C 1.021 177.151 176.117 0.022 0.000 1.220 86 I CA 0.736 62.045 61.300 0.015 0.000 1.435 86 I CB -0.105 37.901 38.000 0.010 0.000 1.339 86 I HN 0.650 nan 8.210 nan 0.000 0.583 87 G N 3.405 112.217 108.800 0.019 0.000 2.131 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 87 G C 0.336 175.239 174.900 0.006 0.000 0.990 87 G CA 0.227 45.341 45.100 0.024 0.000 0.671 87 G HN 0.788 nan 8.290 nan 0.000 0.521 88 D N 0.539 120.934 120.400 -0.008 0.000 2.263 88 D HA 0.355 4.995 4.640 -0.000 0.000 0.208 88 D C 1.675 177.937 176.300 -0.063 0.000 0.971 88 D CA 2.508 56.487 54.000 -0.036 0.000 0.867 88 D CB 0.045 40.826 40.800 -0.032 0.000 0.929 88 D HN 1.695 nan 8.370 nan 0.000 0.492 89 G N -0.578 108.187 108.800 -0.058 0.000 2.347 89 G HA2 0.093 4.053 3.960 -0.000 0.000 0.477 89 G HA3 0.093 4.053 3.960 -0.000 0.000 0.477 89 G C -1.345 173.478 174.900 -0.129 0.000 1.349 89 G CA -0.734 44.313 45.100 -0.089 0.000 1.000 89 G HN 0.155 nan 8.290 nan 0.000 0.605 90 K N -0.603 119.670 120.400 -0.211 0.000 2.523 90 K HA 0.743 5.063 4.320 -0.000 0.000 0.257 90 K C -0.974 175.260 176.600 -0.610 0.000 0.932 90 K CA -0.962 55.102 56.287 -0.370 0.000 0.812 90 K CB 1.655 33.950 32.500 -0.341 0.000 1.326 90 K HN 0.567 nan 8.250 nan 0.000 0.433 91 I N 3.865 124.045 120.570 -0.650 0.000 2.433 91 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 91 I C -1.130 174.580 176.117 -0.678 0.000 1.001 91 I CA -0.908 60.055 61.300 -0.562 0.000 1.119 91 I CB 1.178 39.029 38.000 -0.250 0.000 1.289 91 I HN 0.435 nan 8.210 nan 0.000 0.438 92 F N 4.977 124.916 119.950 -0.018 0.000 2.493 92 F HA 0.524 5.051 4.527 -0.000 0.000 0.329 92 F C -0.132 175.659 175.800 -0.014 0.000 1.126 92 F CA -0.998 56.992 58.000 -0.016 0.000 0.937 92 F CB 1.720 40.709 39.000 -0.018 0.000 1.146 92 F HN -0.037 nan 8.300 nan 0.000 0.442 93 V N 2.686 122.691 119.914 0.153 0.000 2.435 93 V HA 0.732 4.852 4.120 -0.000 0.000 0.290 93 V C -0.300 175.840 176.094 0.076 0.000 1.030 93 V CA -0.569 61.781 62.300 0.082 0.000 0.881 93 V CB 1.532 33.381 31.823 0.044 0.000 0.983 93 V HN 0.869 nan 8.190 nan 0.000 0.445 94 S N 5.287 121.020 115.700 0.055 0.000 2.595 94 S HA 0.774 5.243 4.470 -0.000 0.000 0.281 94 S C -3.187 171.426 174.600 0.021 0.000 1.117 94 S CA -1.759 56.462 58.200 0.035 0.000 0.873 94 S CB 2.536 65.754 63.200 0.029 0.000 1.108 94 S HN 0.479 nan 8.310 nan 0.000 0.477 95 P HA 0.354 nan 4.420 nan 0.000 0.275 95 P C -1.019 176.285 177.300 0.007 0.000 1.228 95 P CA -0.414 62.691 63.100 0.009 0.000 0.786 95 P CB 0.670 32.374 31.700 0.005 0.000 0.927 96 V N 3.406 123.323 119.914 0.006 0.000 2.409 96 V HA 0.127 4.246 4.120 -0.000 0.000 0.291 96 V C 0.890 176.986 176.094 0.002 0.000 1.020 96 V CA -0.141 62.161 62.300 0.004 0.000 0.848 96 V CB 1.423 33.248 31.823 0.004 0.000 0.990 96 V HN 0.466 nan 8.190 nan 0.000 0.430 97 D N 2.427 122.828 120.400 0.001 0.000 2.194 97 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 97 D C 0.720 177.020 176.300 0.000 0.000 0.964 97 D CA 1.096 55.096 54.000 0.000 0.000 0.846 97 D CB 0.558 41.357 40.800 -0.001 0.000 0.962 97 D HN 0.611 nan 8.370 nan 0.000 0.490 98 Q N -0.664 119.136 119.800 0.000 0.000 2.403 98 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 98 Q C -1.700 174.300 176.000 -0.000 0.000 0.991 98 Q CA -0.320 55.483 55.803 -0.000 0.000 0.906 98 Q CB 1.894 30.631 28.738 -0.001 0.000 1.422 98 Q HN -0.128 nan 8.270 nan 0.000 0.400 99 T N 3.403 117.957 114.554 -0.000 0.000 2.841 99 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 99 T C -0.909 173.791 174.700 -0.001 0.000 1.000 99 T CA -0.357 61.743 62.100 -0.000 0.000 0.977 99 T CB 0.687 69.555 68.868 0.000 0.000 0.979 99 T HN 0.398 nan 8.240 nan 0.000 0.446 100 I N 2.090 122.659 120.570 -0.001 0.000 2.499 100 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 100 I C 0.007 176.123 176.117 -0.001 0.000 1.048 100 I CA -0.735 60.564 61.300 -0.001 0.000 1.062 100 I CB 1.979 39.979 38.000 -0.001 0.000 1.238 100 I HN 0.382 nan 8.210 nan 0.000 0.426 101 R N 5.765 126.264 120.500 -0.001 0.000 2.234 101 R HA 0.455 4.795 4.340 -0.000 0.000 0.324 101 R C 0.570 176.869 176.300 -0.001 0.000 1.054 101 R CA -0.203 55.897 56.100 -0.001 0.000 0.912 101 R CB 0.623 30.922 30.300 -0.001 0.000 1.030 101 R HN 0.753 nan 8.270 nan 0.000 0.455 102 I N 3.778 124.347 120.570 -0.001 0.000 2.252 102 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 102 I C 2.523 178.640 176.117 -0.001 0.000 1.102 102 I CA 1.160 62.459 61.300 -0.001 0.000 1.385 102 I CB -0.273 37.727 38.000 -0.001 0.000 1.064 102 I HN 0.723 nan 8.210 nan 0.000 0.414 103 R N 0.840 121.339 120.500 -0.001 0.000 2.096 103 R HA -0.210 4.129 4.340 -0.000 0.000 0.240 103 R C 2.173 178.473 176.300 -0.001 0.000 1.139 103 R CA 2.471 58.571 56.100 -0.001 0.000 0.952 103 R CB -0.200 30.100 30.300 -0.001 0.000 0.854 103 R HN 0.504 nan 8.270 nan 0.000 0.436 104 T N -5.095 109.459 114.554 -0.001 0.000 2.990 104 T HA 0.280 4.630 4.350 -0.000 0.000 0.249 104 T C 1.331 176.030 174.700 -0.001 0.000 1.039 104 T CA 0.422 62.521 62.100 -0.001 0.000 1.036 104 T CB 0.929 69.796 68.868 -0.001 0.000 0.994 104 T HN 0.432 nan 8.240 nan 0.000 0.489 105 G N 1.571 110.370 108.800 -0.001 0.000 2.179 105 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.260 105 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.260 105 G C -0.173 174.726 174.900 -0.001 0.000 0.977 105 G CA 0.122 45.221 45.100 -0.001 0.000 0.641 105 G HN 0.668 nan 8.290 nan 0.000 0.533 106 E N 0.676 120.875 120.200 -0.001 0.000 2.413 106 E HA 0.423 4.773 4.350 -0.000 0.000 0.263 106 E C 0.501 177.101 176.600 -0.001 0.000 1.015 106 E CA 0.469 56.869 56.400 -0.001 0.000 0.916 106 E CB 0.500 30.200 29.700 -0.001 0.000 0.947 106 E HN 0.413 nan 8.360 nan 0.000 0.440 107 K N 2.517 122.916 120.400 -0.001 0.000 2.221 107 K HA 0.273 4.593 4.320 -0.000 0.000 0.243 107 K C 0.009 176.609 176.600 -0.000 0.000 0.968 107 K CA -0.832 55.455 56.287 -0.001 0.000 0.846 107 K CB 1.129 33.628 32.500 -0.001 0.000 1.141 107 K HN 0.444 nan 8.250 nan 0.000 0.434 108 N N 0.341 119.040 118.700 -0.000 0.000 1.170 108 N HA -0.375 4.365 4.740 -0.000 0.000 0.121 108 N C 1.101 176.611 175.510 -0.000 0.000 0.786 108 N CA 1.788 54.838 53.050 -0.000 0.000 0.876 108 N CB -1.505 36.982 38.487 -0.000 0.000 1.094 108 N HN 0.726 nan 8.380 nan 0.000 0.586 109 A N 0.349 123.169 122.820 -0.000 0.000 1.927 109 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 109 A C 1.573 179.156 177.584 -0.001 0.000 1.185 109 A CA 2.733 54.770 52.037 -0.000 0.000 0.639 109 A CB -0.731 18.269 19.000 -0.000 0.000 0.820 109 A HN 0.649 nan 8.150 nan 0.000 0.451 110 D N -0.451 119.948 120.400 -0.001 0.000 2.264 110 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 110 D C 1.721 178.021 176.300 -0.001 0.000 0.966 110 D CA 1.269 55.269 54.000 -0.001 0.000 0.864 110 D CB -0.195 40.604 40.800 -0.001 0.000 0.933 110 D HN 0.501 nan 8.370 nan 0.000 0.499 111 A N -0.613 122.207 122.820 -0.001 0.000 2.308 111 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 111 A C 1.892 179.475 177.584 -0.001 0.000 1.216 111 A CA -0.084 51.953 52.037 -0.001 0.000 0.864 111 A CB 0.094 19.094 19.000 -0.001 0.000 0.902 111 A HN 0.131 nan 8.150 nan 0.000 0.499 112 I N -1.244 119.325 120.570 -0.001 0.000 3.883 112 I HA 0.173 4.343 4.170 -0.000 0.000 0.305 112 I C 1.821 177.937 176.117 -0.001 0.000 1.247 112 I CA 0.624 61.923 61.300 -0.001 0.000 1.350 112 I CB 0.124 38.123 38.000 -0.001 0.000 1.194 112 I HN 0.300 nan 8.210 nan 0.000 0.441 113 S N 0.000 115.699 115.700 -0.001 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 113 S CB 0.000 nan 63.200 nan 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517