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 2xg2_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.589 176.600 -0.018 0.000 0.988 11 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 11 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 12 F N 1.456 121.409 119.950 0.005 0.000 2.789 12 F HA 0.145 4.672 4.527 -0.000 0.000 0.300 12 F C 1.781 177.586 175.800 0.010 0.000 1.132 12 F CA 0.477 58.484 58.000 0.012 0.000 1.404 12 F CB -0.397 38.614 39.000 0.019 0.000 1.114 12 F HN 0.910 nan 8.300 nan 0.000 0.584 13 R N 0.349 120.674 120.500 -0.291 0.000 3.571 13 R HA -0.428 3.912 4.340 -0.000 0.000 0.521 13 R C 1.209 177.535 176.300 0.043 0.000 0.320 13 R CA 2.536 58.513 56.100 -0.204 0.000 0.521 13 R CB -2.002 28.242 30.300 -0.094 0.000 0.607 13 R HN 0.291 nan 8.270 nan 0.000 0.285 14 V N -0.758 119.218 119.914 0.104 0.000 0.648 14 V HA -0.481 3.639 4.120 -0.000 0.000 0.092 14 V C 1.205 177.325 176.094 0.044 0.000 1.340 14 V CA 3.469 65.840 62.300 0.119 0.000 3.233 14 V CB -1.316 30.631 31.823 0.207 0.000 0.475 14 V HN 0.799 nan 8.190 nan 0.000 0.473 15 R N 0.579 121.095 120.500 0.027 0.000 3.891 15 R HA -0.335 4.005 4.340 -0.000 0.000 0.297 15 R C 0.825 177.106 176.300 -0.031 0.000 1.226 15 R CA 1.209 57.295 56.100 -0.023 0.000 0.848 15 R CB -2.349 27.925 30.300 -0.045 0.000 1.224 15 R HN 1.072 nan 8.270 nan 0.000 0.530 16 N N 1.540 120.227 118.700 -0.021 0.000 2.247 16 N HA -0.273 4.467 4.740 -0.000 0.000 0.189 16 N C 1.108 176.587 175.510 -0.051 0.000 1.009 16 N CA 1.823 54.859 53.050 -0.023 0.000 0.872 16 N CB -0.285 38.194 38.487 -0.013 0.000 0.980 16 N HN 0.477 nan 8.380 nan 0.000 0.436 17 R N 0.316 120.765 120.500 -0.084 0.000 2.265 17 R HA -0.237 4.103 4.340 -0.000 0.000 0.268 17 R C 1.940 178.203 176.300 -0.061 0.000 1.178 17 R CA 1.949 57.992 56.100 -0.096 0.000 1.005 17 R CB -1.160 29.080 30.300 -0.100 0.000 0.891 17 R HN 0.438 nan 8.270 nan 0.000 0.472 18 I N 1.128 121.671 120.570 -0.046 0.000 2.194 18 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 18 I C 2.218 178.320 176.117 -0.024 0.000 1.093 18 I CA 1.322 62.602 61.300 -0.033 0.000 1.355 18 I CB -0.416 37.568 38.000 -0.026 0.000 1.046 18 I HN 0.143 nan 8.210 nan 0.000 0.413 19 K N 1.534 121.922 120.400 -0.021 0.000 2.737 19 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 19 K C -0.004 176.592 176.600 -0.007 0.000 0.986 19 K CA 0.333 56.614 56.287 -0.010 0.000 1.006 19 K CB -0.093 32.405 32.500 -0.003 0.000 0.824 19 K HN -0.006 nan 8.250 nan 0.000 0.484 20 R N 0.513 121.005 120.500 -0.013 0.000 2.272 20 R HA 0.226 4.566 4.340 -0.000 0.000 0.323 20 R C -1.384 174.913 176.300 -0.004 0.000 1.002 20 R CA -0.183 55.913 56.100 -0.007 0.000 0.900 20 R CB 1.419 31.709 30.300 -0.017 0.000 1.151 20 R HN -0.072 nan 8.270 nan 0.000 0.507 21 T N 0.903 115.458 114.554 0.002 0.000 2.879 21 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 21 T C 0.416 175.119 174.700 0.006 0.000 0.993 21 T CA -0.024 62.077 62.100 0.002 0.000 0.975 21 T CB 1.890 70.759 68.868 0.001 0.000 0.981 21 T HN 0.610 nan 8.240 nan 0.000 0.439 22 G N 2.835 111.638 108.800 0.006 0.000 2.535 22 G HA2 0.194 4.154 3.960 -0.000 0.000 0.095 22 G HA3 0.194 4.154 3.960 -0.000 0.000 0.095 22 G C -0.521 174.385 174.900 0.009 0.000 2.409 22 G CA -0.189 44.916 45.100 0.009 0.000 1.254 22 G HN 0.831 nan 8.290 nan 0.000 0.367 23 R N -1.013 119.494 120.500 0.012 0.000 2.979 23 R HA 0.495 4.835 4.340 -0.000 0.000 0.245 23 R C -1.623 174.688 176.300 0.017 0.000 1.104 23 R CA -0.605 55.502 56.100 0.012 0.000 1.056 23 R CB 0.294 30.602 30.300 0.012 0.000 1.265 23 R HN 1.354 nan 8.270 nan 0.000 0.470 24 L N 2.206 123.437 121.223 0.013 0.000 2.794 24 L HA -0.172 4.168 4.340 -0.000 0.000 0.613 24 L C -0.402 176.479 176.870 0.018 0.000 1.002 24 L CA 1.338 56.187 54.840 0.016 0.000 1.323 24 L CB -0.817 41.256 42.059 0.023 0.000 1.787 24 L HN 0.812 nan 8.230 nan 0.000 0.859 25 R N 3.406 123.908 120.500 0.003 0.000 2.221 25 R HA 0.520 4.860 4.340 -0.000 0.000 0.327 25 R C 0.123 176.413 176.300 -0.017 0.000 1.033 25 R CA -0.901 55.193 56.100 -0.010 0.000 0.887 25 R CB 0.635 30.915 30.300 -0.034 0.000 1.057 25 R HN 0.467 nan 8.270 nan 0.000 0.455 26 L N 4.820 126.035 121.223 -0.014 0.000 2.399 26 L HA 0.182 4.522 4.340 -0.000 0.000 0.257 26 L C -0.181 176.620 176.870 -0.114 0.000 1.236 26 L CA 0.448 55.276 54.840 -0.020 0.000 1.144 26 L CB 0.261 42.351 42.059 0.052 0.000 1.379 26 L HN 0.654 nan 8.230 nan 0.000 0.414 27 S N 2.186 117.834 115.700 -0.086 0.000 2.563 27 S HA 0.388 4.859 4.470 -0.000 0.000 0.284 27 S C -0.035 174.521 174.600 -0.074 0.000 1.331 27 S CA -0.311 57.825 58.200 -0.106 0.000 1.047 27 S CB 0.406 63.569 63.200 -0.062 0.000 0.859 27 S HN 0.400 nan 8.310 nan 0.000 0.514 28 V N 5.029 124.895 119.914 -0.080 0.000 3.040 28 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 28 V C -0.898 175.295 176.094 0.166 0.000 1.115 28 V CA -0.854 61.466 62.300 0.032 0.000 0.998 28 V CB 2.084 33.881 31.823 -0.042 0.000 1.042 28 V HN 0.899 nan 8.190 nan 0.000 0.433 29 F N 2.992 122.981 119.950 0.064 0.000 2.831 29 F HA 0.544 5.071 4.527 0.000 0.000 0.346 29 F C -0.312 175.574 175.800 0.144 0.000 1.224 29 F CA -0.975 57.065 58.000 0.067 0.000 1.048 29 F CB 1.207 40.200 39.000 -0.012 0.000 1.339 29 F HN 0.521 nan 8.300 nan 0.000 0.514 30 R N 4.374 125.141 120.500 0.445 0.000 2.593 30 R HA 0.229 4.569 4.340 -0.000 0.000 0.282 30 R C -0.921 175.407 176.300 0.047 0.000 1.300 30 R CA 0.086 56.295 56.100 0.181 0.000 1.221 30 R CB 0.558 30.957 30.300 0.164 0.000 1.157 30 R HN 0.436 nan 8.270 nan 0.000 0.555 31 S N 3.616 119.201 115.700 -0.190 0.000 2.537 31 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 31 S C 1.522 176.079 174.600 -0.072 0.000 1.272 31 S CA -0.690 57.354 58.200 -0.259 0.000 1.050 31 S CB 0.462 63.414 63.200 -0.413 0.000 0.961 31 S HN 0.722 nan 8.310 nan 0.000 0.496 32 L N 3.816 125.011 121.223 -0.048 0.000 2.151 32 L HA -0.235 4.105 4.340 -0.000 0.000 0.219 32 L C 2.415 179.268 176.870 -0.028 0.000 1.083 32 L CA 1.833 56.658 54.840 -0.026 0.000 0.782 32 L CB -0.404 41.640 42.059 -0.025 0.000 0.891 32 L HN 0.678 nan 8.230 nan 0.000 0.439 33 K N -2.377 117.989 120.400 -0.057 0.000 2.370 33 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 33 K C 0.707 177.371 176.600 0.106 0.000 1.070 33 K CA 0.032 56.294 56.287 -0.041 0.000 0.998 33 K CB 0.477 32.883 32.500 -0.157 0.000 0.911 33 K HN 0.403 nan 8.250 nan 0.000 0.533 34 H N -1.454 117.579 119.070 -0.061 0.000 3.605 34 H HA 0.462 5.018 4.556 -0.000 0.000 0.307 34 H C -1.332 173.951 175.328 -0.075 0.000 1.692 34 H CA -1.181 54.806 56.048 -0.102 0.000 1.453 34 H CB 1.898 31.571 29.762 -0.148 0.000 1.511 34 H HN -0.077 nan 8.280 nan 0.000 0.809 35 I N 1.453 122.034 120.570 0.019 0.000 2.617 35 I HA 0.107 4.277 4.170 -0.000 0.000 0.269 35 I C -1.969 174.170 176.117 0.037 0.000 1.315 35 I CA -0.100 61.243 61.300 0.073 0.000 1.162 35 I CB -0.128 37.883 38.000 0.018 0.000 1.451 35 I HN 0.317 nan 8.210 nan 0.000 0.454 36 Y N 5.299 125.605 120.300 0.010 0.000 2.403 36 Y HA 0.915 5.465 4.550 0.000 0.000 0.323 36 Y C 0.563 176.517 175.900 0.088 0.000 1.226 36 Y CA -0.949 57.185 58.100 0.057 0.000 1.235 36 Y CB 1.671 40.204 38.460 0.121 0.000 1.248 36 Y HN 0.676 nan 8.280 nan 0.000 0.489 37 A N 2.216 125.166 122.820 0.217 0.000 2.491 37 A HA 0.636 4.956 4.320 -0.000 0.000 0.293 37 A C -1.450 176.193 177.584 0.097 0.000 1.047 37 A CA -0.864 51.253 52.037 0.133 0.000 0.735 37 A CB 1.268 20.324 19.000 0.094 0.000 1.281 37 A HN 0.748 nan 8.150 nan 0.000 0.398 38 Q N 1.988 121.831 119.800 0.072 0.000 2.389 38 Q HA 0.766 5.106 4.340 -0.000 0.000 0.277 38 Q C -1.554 174.463 176.000 0.029 0.000 1.082 38 Q CA -0.789 55.045 55.803 0.052 0.000 0.810 38 Q CB 2.021 30.793 28.738 0.056 0.000 1.374 38 Q HN 0.596 nan 8.270 nan 0.000 0.422 39 I N 3.262 123.849 120.570 0.028 0.000 2.312 39 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 39 I C -0.551 175.574 176.117 0.013 0.000 1.031 39 I CA -0.691 60.622 61.300 0.022 0.000 1.293 39 I CB 0.687 38.704 38.000 0.028 0.000 1.403 39 I HN 0.537 nan 8.210 nan 0.000 0.484 40 I N 5.677 126.250 120.570 0.004 0.000 2.339 40 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 40 I C -0.346 175.770 176.117 -0.002 0.000 0.994 40 I CA -0.486 60.813 61.300 -0.002 0.000 1.191 40 I CB 1.438 39.429 38.000 -0.014 0.000 1.343 40 I HN 0.473 nan 8.210 nan 0.000 0.458 41 D N 5.631 126.031 120.400 0.001 0.000 2.485 41 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 41 D C -0.055 176.243 176.300 -0.003 0.000 1.112 41 D CA -0.291 53.710 54.000 0.001 0.000 0.911 41 D CB 0.573 41.376 40.800 0.005 0.000 1.019 41 D HN 0.383 nan 8.370 nan 0.000 0.516 42 D N 1.721 122.117 120.400 -0.006 0.000 2.223 42 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 42 D C 0.687 176.982 176.300 -0.007 0.000 1.287 42 D CA 0.285 54.280 54.000 -0.010 0.000 0.977 42 D CB 0.269 41.060 40.800 -0.014 0.000 1.177 42 D HN 0.477 nan 8.370 nan 0.000 0.536 43 E N -1.838 118.357 120.200 -0.008 0.000 3.916 43 E HA -0.301 4.049 4.350 -0.000 0.000 0.331 43 E C 0.370 176.967 176.600 -0.006 0.000 0.729 43 E CA 1.181 57.577 56.400 -0.007 0.000 1.222 43 E CB -0.743 28.954 29.700 -0.004 0.000 1.633 43 E HN 0.413 nan 8.360 nan 0.000 0.437 44 K N -2.429 117.967 120.400 -0.006 0.000 2.611 44 K HA 0.243 4.563 4.320 -0.000 0.000 0.209 44 K C 1.250 177.846 176.600 -0.006 0.000 1.658 44 K CA 0.224 56.508 56.287 -0.005 0.000 1.080 44 K CB 1.241 33.740 32.500 -0.002 0.000 1.430 44 K HN 0.128 nan 8.250 nan 0.000 0.596 45 G N 1.895 110.689 108.800 -0.009 0.000 2.284 45 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 45 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 45 G C 0.408 175.303 174.900 -0.008 0.000 0.997 45 G CA 0.527 45.621 45.100 -0.011 0.000 0.621 45 G HN 0.081 nan 8.290 nan 0.000 0.534 46 V N 1.933 121.844 119.914 -0.004 0.000 2.872 46 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 46 V C 1.072 177.167 176.094 0.002 0.000 1.072 46 V CA 0.919 63.219 62.300 -0.000 0.000 1.148 46 V CB 1.250 33.074 31.823 0.002 0.000 0.954 46 V HN 0.395 nan 8.190 nan 0.000 0.490 47 T N 4.825 119.382 114.554 0.006 0.000 2.945 47 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 47 T C 0.553 175.261 174.700 0.013 0.000 1.025 47 T CA -0.445 61.661 62.100 0.010 0.000 1.039 47 T CB 1.691 70.568 68.868 0.015 0.000 1.068 47 T HN 0.376 nan 8.240 nan 0.000 0.497 48 L N 1.177 122.409 121.223 0.015 0.000 2.577 48 L HA 0.445 4.785 4.340 -0.000 0.000 0.225 48 L C -0.027 176.854 176.870 0.018 0.000 1.053 48 L CA 0.248 55.097 54.840 0.015 0.000 0.866 48 L CB 0.300 42.368 42.059 0.015 0.000 1.132 48 L HN 0.357 nan 8.230 nan 0.000 0.486 49 V N -0.961 118.967 119.914 0.022 0.000 2.969 49 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 49 V C -0.826 175.288 176.094 0.032 0.000 1.192 49 V CA -0.616 61.699 62.300 0.025 0.000 0.962 49 V CB 2.201 34.038 31.823 0.023 0.000 1.045 49 V HN 0.190 nan 8.190 nan 0.000 0.428 50 S N 1.569 117.289 115.700 0.033 0.000 2.634 50 S HA 0.997 5.467 4.470 -0.000 0.000 0.296 50 S C -0.515 174.103 174.600 0.030 0.000 1.104 50 S CA -0.332 57.894 58.200 0.044 0.000 0.920 50 S CB 2.432 65.666 63.200 0.056 0.000 1.111 50 S HN 2.235 nan 8.310 nan 0.000 0.493 51 A N 1.301 124.138 122.820 0.029 0.000 2.480 51 A HA 0.613 4.933 4.320 -0.000 0.000 0.302 51 A C -0.245 177.320 177.584 -0.032 0.000 1.151 51 A CA -0.670 51.364 52.037 -0.004 0.000 0.907 51 A CB 0.031 19.032 19.000 0.001 0.000 1.487 51 A HN 0.712 nan 8.150 nan 0.000 0.396 52 S N -0.021 115.625 115.700 -0.091 0.000 2.666 52 S HA 0.699 5.169 4.470 -0.000 0.000 0.279 52 S C 1.393 175.790 174.600 -0.338 0.000 1.149 52 S CA 0.166 58.218 58.200 -0.246 0.000 1.020 52 S CB 1.304 64.270 63.200 -0.389 0.000 1.127 52 S HN 0.997 nan 8.310 nan 0.000 0.537 53 S N -0.288 115.060 115.700 -0.586 0.000 2.371 53 S HA 0.183 4.653 4.470 -0.000 0.000 0.159 53 S C 1.432 175.685 174.600 -0.579 0.000 1.281 53 S CA -0.210 57.643 58.200 -0.579 0.000 2.161 53 S CB -0.648 62.093 63.200 -0.766 0.000 0.406 53 S HN 0.518 nan 8.310 nan 0.000 0.374 54 L N 1.531 122.244 121.223 -0.850 0.000 2.549 54 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 54 L C 2.177 178.863 176.870 -0.306 0.000 1.162 54 L CA 1.523 56.086 54.840 -0.461 0.000 0.834 54 L CB -1.673 40.242 42.059 -0.240 0.000 0.947 54 L HN 0.659 nan 8.230 nan 0.000 0.452 55 A N -1.037 121.540 122.820 -0.406 0.000 2.167 55 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 55 A C 2.062 179.563 177.584 -0.139 0.000 1.151 55 A CA 0.633 52.558 52.037 -0.186 0.000 0.735 55 A CB -0.144 18.739 19.000 -0.194 0.000 0.802 55 A HN 0.462 nan 8.150 nan 0.000 0.467 56 L N -1.559 119.554 121.223 -0.183 0.000 2.693 56 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 56 L C -0.465 176.343 176.870 -0.103 0.000 1.127 56 L CA -0.078 54.689 54.840 -0.121 0.000 0.914 56 L CB 0.224 42.206 42.059 -0.128 0.000 1.193 56 L HN 0.114 nan 8.230 nan 0.000 0.502 57 K N 1.318 121.646 120.400 -0.119 0.000 4.868 57 K HA -0.143 4.177 4.320 -0.000 0.000 0.324 57 K C -1.203 175.347 176.600 -0.085 0.000 0.971 57 K CA 0.840 57.075 56.287 -0.086 0.000 1.034 57 K CB -2.141 30.328 32.500 -0.052 0.000 1.672 57 K HN 0.316 nan 8.250 nan 0.000 0.426 58 L N 0.609 121.768 121.223 -0.107 0.000 2.466 58 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 58 L C 1.222 178.044 176.870 -0.079 0.000 0.973 58 L CA -1.324 53.463 54.840 -0.088 0.000 0.826 58 L CB 1.752 43.753 42.059 -0.096 0.000 1.372 58 L HN 0.270 nan 8.230 nan 0.000 0.409 59 K N 1.096 121.463 120.400 -0.056 0.000 2.647 59 K HA -0.230 4.090 4.320 -0.000 0.000 0.113 59 K C 0.554 177.130 176.600 -0.040 0.000 1.099 59 K CA 1.712 57.973 56.287 -0.043 0.000 0.827 59 K CB -0.359 32.118 32.500 -0.039 0.000 0.418 59 K HN 0.981 nan 8.250 nan 0.000 1.074 60 G N 1.016 109.796 108.800 -0.032 0.000 4.809 60 G HA2 0.088 4.048 3.960 -0.000 0.000 0.225 60 G HA3 0.088 4.048 3.960 -0.000 0.000 0.225 60 G C -0.973 173.915 174.900 -0.020 0.000 1.929 60 G CA -0.372 44.715 45.100 -0.023 0.000 0.616 60 G HN 0.415 nan 8.290 nan 0.000 0.286 61 N N 1.310 119.995 118.700 -0.026 0.000 2.687 61 N HA 0.145 4.885 4.740 -0.000 0.000 0.275 61 N C 1.316 176.808 175.510 -0.030 0.000 1.789 61 N CA -0.503 52.532 53.050 -0.025 0.000 0.806 61 N CB 0.272 38.744 38.487 -0.026 0.000 1.256 61 N HN 0.091 nan 8.380 nan 0.000 0.500 62 K N -0.494 119.890 120.400 -0.026 0.000 2.988 62 K HA -0.348 3.972 4.320 -0.000 0.000 0.275 62 K C 1.730 178.306 176.600 -0.039 0.000 0.706 62 K CA 2.971 59.240 56.287 -0.028 0.000 1.177 62 K CB -2.135 30.349 32.500 -0.027 0.000 0.936 62 K HN 0.668 nan 8.250 nan 0.000 0.672 63 T N 0.158 114.683 114.554 -0.048 0.000 2.452 63 T HA -0.205 4.145 4.350 -0.000 0.000 0.251 63 T C 1.690 176.361 174.700 -0.049 0.000 1.232 63 T CA 1.895 63.960 62.100 -0.059 0.000 1.226 63 T CB -0.667 68.159 68.868 -0.070 0.000 0.864 63 T HN 0.282 nan 8.240 nan 0.000 0.399 64 E N 1.013 121.187 120.200 -0.044 0.000 2.394 64 E HA -0.024 4.326 4.350 -0.000 0.000 0.202 64 E C 1.994 178.572 176.600 -0.038 0.000 1.029 64 E CA 0.304 56.681 56.400 -0.038 0.000 0.855 64 E CB -0.988 28.692 29.700 -0.033 0.000 0.770 64 E HN 0.463 nan 8.360 nan 0.000 0.527 65 V N 0.549 120.437 119.914 -0.043 0.000 2.222 65 V HA -0.293 3.827 4.120 -0.000 0.000 0.240 65 V C 2.166 178.228 176.094 -0.053 0.000 1.040 65 V CA 2.076 64.345 62.300 -0.052 0.000 0.988 65 V CB -0.970 30.818 31.823 -0.059 0.000 0.633 65 V HN 0.404 nan 8.190 nan 0.000 0.452 66 A N -0.224 122.567 122.820 -0.047 0.000 1.933 66 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 66 A C 2.291 179.864 177.584 -0.018 0.000 1.175 66 A CA 1.839 53.856 52.037 -0.033 0.000 0.628 66 A CB -0.704 18.288 19.000 -0.013 0.000 0.814 66 A HN 0.501 nan 8.150 nan 0.000 0.444 67 R N -0.485 120.002 120.500 -0.023 0.000 2.417 67 R HA -0.176 4.164 4.340 -0.000 0.000 0.220 67 R C 1.535 177.827 176.300 -0.013 0.000 1.128 67 R CA 1.688 57.777 56.100 -0.018 0.000 1.048 67 R CB -0.165 30.117 30.300 -0.030 0.000 0.835 67 R HN 0.739 nan 8.270 nan 0.000 0.483 68 Q N -1.875 117.914 119.800 -0.018 0.000 2.404 68 Q HA 0.040 4.380 4.340 -0.000 0.000 0.262 68 Q C 1.651 177.642 176.000 -0.016 0.000 0.846 68 Q CA 0.257 56.050 55.803 -0.017 0.000 0.978 68 Q CB 0.474 29.197 28.738 -0.025 0.000 1.156 68 Q HN 0.175 nan 8.270 nan 0.000 0.548 69 V N 1.468 121.369 119.914 -0.023 0.000 3.026 69 V HA -0.114 4.006 4.120 -0.000 0.000 0.265 69 V C 1.705 177.800 176.094 0.001 0.000 1.121 69 V CA 1.998 64.284 62.300 -0.024 0.000 1.142 69 V CB -0.636 31.161 31.823 -0.043 0.000 0.730 69 V HN 0.479 nan 8.190 nan 0.000 0.503 70 G N 0.357 109.165 108.800 0.013 0.000 2.459 70 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 70 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 70 G C 1.621 176.538 174.900 0.027 0.000 1.183 70 G CA 0.833 45.953 45.100 0.033 0.000 0.776 70 G HN 0.523 nan 8.290 nan 0.000 0.552 71 R N 0.753 121.262 120.500 0.015 0.000 2.152 71 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 71 R C 2.892 179.198 176.300 0.010 0.000 1.117 71 R CA 0.720 56.828 56.100 0.013 0.000 0.981 71 R CB -0.341 29.962 30.300 0.005 0.000 0.870 71 R HN 0.375 nan 8.270 nan 0.000 0.451 72 A N 1.853 124.676 122.820 0.005 0.000 1.836 72 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 72 A C 2.130 179.720 177.584 0.010 0.000 1.214 72 A CA 1.335 53.372 52.037 0.001 0.000 0.636 72 A CB -0.927 18.068 19.000 -0.009 0.000 0.847 72 A HN 0.197 nan 8.150 nan 0.000 0.451 73 L N -0.924 120.310 121.223 0.018 0.000 1.997 73 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 73 L C 3.118 180.004 176.870 0.027 0.000 1.074 73 L CA 1.466 56.322 54.840 0.026 0.000 0.763 73 L CB -0.832 41.250 42.059 0.039 0.000 0.890 73 L HN 0.572 nan 8.230 nan 0.000 0.434 74 A N 0.026 122.864 122.820 0.030 0.000 1.849 74 A HA -0.362 3.958 4.320 -0.000 0.000 0.216 74 A C 2.184 179.780 177.584 0.021 0.000 1.225 74 A CA 2.290 54.344 52.037 0.029 0.000 0.653 74 A CB -1.081 17.937 19.000 0.029 0.000 0.844 74 A HN 0.519 nan 8.150 nan 0.000 0.453 75 E N -0.230 119.980 120.200 0.016 0.000 2.068 75 E HA -0.324 4.026 4.350 -0.000 0.000 0.207 75 E C 2.051 178.658 176.600 0.011 0.000 1.032 75 E CA 2.102 58.509 56.400 0.011 0.000 0.839 75 E CB -0.223 29.481 29.700 0.007 0.000 0.758 75 E HN 0.622 nan 8.360 nan 0.000 0.457 76 K N -0.164 120.242 120.400 0.011 0.000 2.034 76 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 76 K C 2.176 178.784 176.600 0.013 0.000 1.051 76 K CA 1.659 57.953 56.287 0.011 0.000 0.931 76 K CB -0.249 32.257 32.500 0.011 0.000 0.715 76 K HN 0.235 nan 8.250 nan 0.000 0.446 77 A N 1.179 124.009 122.820 0.017 0.000 1.874 77 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 77 A C 2.069 179.663 177.584 0.017 0.000 1.189 77 A CA 0.745 52.793 52.037 0.018 0.000 0.615 77 A CB -0.623 18.391 19.000 0.023 0.000 0.830 77 A HN 0.176 nan 8.150 nan 0.000 0.443 78 L N -0.366 120.867 121.223 0.018 0.000 2.369 78 L HA -0.318 4.022 4.340 -0.000 0.000 0.220 78 L C 2.843 179.721 176.870 0.013 0.000 1.119 78 L CA 0.891 55.741 54.840 0.016 0.000 0.780 78 L CB -0.604 41.465 42.059 0.016 0.000 0.906 78 L HN 0.507 nan 8.230 nan 0.000 0.442 79 A N 0.270 123.096 122.820 0.012 0.000 1.843 79 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 79 A C 2.179 179.768 177.584 0.009 0.000 1.202 79 A CA 0.943 52.986 52.037 0.009 0.000 0.607 79 A CB -0.587 18.418 19.000 0.008 0.000 0.847 79 A HN 0.311 nan 8.150 nan 0.000 0.445 80 L N -1.448 119.781 121.223 0.010 0.000 2.051 80 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 80 L C 2.040 178.916 176.870 0.010 0.000 1.076 80 L CA 1.549 56.395 54.840 0.010 0.000 0.758 80 L CB -0.471 41.595 42.059 0.011 0.000 0.890 80 L HN 0.679 nan 8.230 nan 0.000 0.433 81 G N -1.957 106.850 108.800 0.011 0.000 2.613 81 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.199 81 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.199 81 G C 0.152 175.060 174.900 0.014 0.000 0.991 81 G CA -0.550 44.557 45.100 0.011 0.000 0.756 81 G HN 0.032 nan 8.290 nan 0.000 0.515 82 I N 2.436 123.015 120.570 0.015 0.000 2.691 82 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 82 I C 1.293 177.423 176.117 0.021 0.000 1.143 82 I CA 0.823 62.135 61.300 0.018 0.000 1.364 82 I CB 0.566 38.579 38.000 0.021 0.000 1.435 82 I HN 0.251 nan 8.210 nan 0.000 0.551 83 K N 5.965 126.378 120.400 0.021 0.000 2.159 83 K HA 0.075 4.395 4.320 -0.000 0.000 0.210 83 K C 0.546 177.162 176.600 0.027 0.000 1.026 83 K CA 0.285 56.585 56.287 0.022 0.000 0.959 83 K CB 0.417 32.928 32.500 0.018 0.000 0.890 83 K HN 0.706 nan 8.250 nan 0.000 0.459 84 Q N 1.334 121.149 119.800 0.026 0.000 2.222 84 Q HA 0.444 4.784 4.340 -0.000 0.000 0.252 84 Q C -0.160 175.862 176.000 0.035 0.000 0.926 84 Q CA -0.723 55.099 55.803 0.031 0.000 0.899 84 Q CB 2.071 30.824 28.738 0.025 0.000 1.250 84 Q HN 0.127 nan 8.270 nan 0.000 0.441 85 V N -2.778 117.164 119.914 0.046 0.000 3.157 85 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 85 V C -1.146 174.990 176.094 0.070 0.000 1.502 85 V CA -0.331 62.001 62.300 0.053 0.000 0.997 85 V CB 0.828 32.686 31.823 0.058 0.000 1.053 85 V HN 1.051 nan 8.190 nan 0.000 0.482 86 A N -0.850 122.021 122.820 0.085 0.000 2.726 86 A HA 0.994 5.314 4.320 -0.000 0.000 0.248 86 A C -0.906 176.806 177.584 0.214 0.000 1.249 86 A CA -0.456 51.653 52.037 0.120 0.000 0.846 86 A CB 1.414 20.462 19.000 0.079 0.000 1.391 86 A HN 1.373 nan 8.150 nan 0.000 0.497 87 F N -1.390 118.578 119.950 0.031 0.000 2.908 87 F HA 0.706 5.233 4.527 -0.000 0.000 0.355 87 F C 0.134 175.947 175.800 0.022 0.000 1.367 87 F CA 0.391 58.426 58.000 0.059 0.000 1.086 87 F CB 1.521 40.578 39.000 0.095 0.000 1.702 87 F HN 0.742 nan 8.300 nan 0.000 0.463 88 D N -0.495 119.432 120.400 -0.789 0.000 4.727 88 D HA 0.163 4.803 4.640 -0.000 0.000 0.376 88 D C -1.612 174.310 176.300 -0.629 0.000 1.736 88 D CA 0.169 53.833 54.000 -0.560 0.000 0.996 88 D CB 0.383 40.965 40.800 -0.364 0.000 1.489 88 D HN 0.597 nan 8.370 nan 0.000 0.626 89 R N 0.068 120.344 120.500 -0.373 0.000 1.449 89 R HA 0.072 4.412 4.340 -0.000 0.000 0.409 89 R C 0.736 176.963 176.300 -0.121 0.000 1.293 89 R CA 1.483 57.493 56.100 -0.149 0.000 1.031 89 R CB -1.473 28.841 30.300 0.025 0.000 3.144 89 R HN 0.686 nan 8.270 nan 0.000 0.495 90 G N 5.406 114.175 108.800 -0.052 0.000 2.833 90 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.186 90 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.186 90 G C -1.365 173.610 174.900 0.126 0.000 1.437 90 G CA 0.617 45.729 45.100 0.020 0.000 0.813 90 G HN 0.670 nan 8.290 nan 0.000 0.663 91 P HA 0.032 nan 4.420 nan 0.000 0.238 91 P C 0.516 177.995 177.300 0.297 0.000 1.714 91 P CA -0.059 63.148 63.100 0.178 0.000 0.908 91 P CB -0.651 31.003 31.700 -0.077 0.000 1.893 92 Y N 0.843 121.208 120.300 0.108 0.000 2.151 92 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 92 Y C 1.887 177.913 175.900 0.211 0.000 1.166 92 Y CA 1.154 59.361 58.100 0.179 0.000 1.163 92 Y CB -1.676 36.947 38.460 0.272 0.000 0.974 92 Y HN 0.102 nan 8.280 nan 0.000 0.511 93 K N -1.072 119.241 120.400 -0.144 0.000 3.510 93 K HA -0.368 3.952 4.320 -0.000 0.000 0.312 93 K C -0.035 176.459 176.600 -0.176 0.000 1.271 93 K CA 1.334 57.501 56.287 -0.201 0.000 1.002 93 K CB -2.623 29.880 32.500 0.004 0.000 1.262 93 K HN 0.663 nan 8.250 nan 0.000 0.424 94 Y N 0.537 120.626 120.300 -0.352 0.000 2.975 94 Y HA -0.271 4.279 4.550 0.000 0.000 0.194 94 Y C -0.410 175.497 175.900 0.012 0.000 1.437 94 Y CA 1.917 59.938 58.100 -0.132 0.000 0.863 94 Y CB -1.005 37.281 38.460 -0.290 0.000 1.368 94 Y HN 0.504 nan 8.280 nan 0.000 0.365 95 H N 2.067 121.021 119.070 -0.194 0.000 3.068 95 H HA 0.522 5.078 4.556 0.000 0.000 0.342 95 H C 0.674 175.921 175.328 -0.135 0.000 1.284 95 H CA 0.027 55.969 56.048 -0.176 0.000 1.181 95 H CB 1.204 30.917 29.762 -0.082 0.000 1.898 95 H HN 0.757 nan 8.280 nan 0.000 0.540 96 G N 3.311 111.657 108.800 -0.757 0.000 3.729 96 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.327 96 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.327 96 G C 1.143 175.887 174.900 -0.261 0.000 1.293 96 G CA 0.880 45.670 45.100 -0.517 0.000 1.011 96 G HN 0.942 nan 8.290 nan 0.000 0.673 97 R N 2.270 122.677 120.500 -0.157 0.000 2.425 97 R HA 0.117 4.457 4.340 -0.000 0.000 0.206 97 R C 0.892 177.150 176.300 -0.071 0.000 1.117 97 R CA 0.981 57.035 56.100 -0.075 0.000 1.098 97 R CB -1.833 28.465 30.300 -0.004 0.000 0.843 97 R HN 0.809 nan 8.270 nan 0.000 0.480 98 V N 4.670 124.477 119.914 -0.178 0.000 2.459 98 V HA -0.077 4.043 4.120 -0.000 0.000 0.255 98 V C 1.167 177.202 176.094 -0.099 0.000 1.015 98 V CA 0.519 62.674 62.300 -0.241 0.000 1.163 98 V CB -0.579 30.959 31.823 -0.475 0.000 1.109 98 V HN 0.367 nan 8.190 nan 0.000 0.473 99 K N 3.706 124.112 120.400 0.010 0.000 3.000 99 K HA 0.206 4.526 4.320 -0.000 0.000 0.265 99 K C 0.581 177.212 176.600 0.051 0.000 1.260 99 K CA 0.159 56.467 56.287 0.035 0.000 1.209 99 K CB -0.117 32.427 32.500 0.074 0.000 1.484 99 K HN 0.538 nan 8.250 nan 0.000 0.283 100 A N 3.430 126.255 122.820 0.007 0.000 3.125 100 A HA 0.116 4.436 4.320 -0.000 0.000 0.272 100 A C 0.836 178.440 177.584 0.033 0.000 1.976 100 A CA -0.515 51.540 52.037 0.030 0.000 1.502 100 A CB -1.096 17.906 19.000 0.003 0.000 0.959 100 A HN 0.614 nan 8.150 nan 0.000 0.608 101 L N -0.412 120.840 121.223 0.049 0.000 2.148 101 L HA 0.517 4.857 4.340 -0.000 0.000 0.167 101 L C 1.045 177.934 176.870 0.033 0.000 0.879 101 L CA 1.044 55.908 54.840 0.039 0.000 1.032 101 L CB -1.289 40.800 42.059 0.050 0.000 1.250 101 L HN 0.446 nan 8.230 nan 0.000 0.497 102 A N -2.051 120.787 122.820 0.030 0.000 2.364 102 A HA 0.337 4.657 4.320 -0.000 0.000 0.193 102 A C 1.420 179.020 177.584 0.027 0.000 1.530 102 A CA 0.561 52.612 52.037 0.025 0.000 1.613 102 A CB -0.938 18.072 19.000 0.017 0.000 1.767 102 A HN 0.807 nan 8.150 nan 0.000 0.657 103 E N 1.288 121.501 120.200 0.021 0.000 2.335 103 E HA -0.246 4.104 4.350 -0.000 0.000 0.236 103 E C 1.171 177.787 176.600 0.026 0.000 1.103 103 E CA 1.931 58.344 56.400 0.021 0.000 1.010 103 E CB -2.154 27.557 29.700 0.018 0.000 0.859 103 E HN 1.061 nan 8.360 nan 0.000 0.473 104 G N 1.944 110.763 108.800 0.033 0.000 2.326 104 G HA2 0.206 4.166 3.960 -0.000 0.000 0.286 104 G HA3 0.206 4.166 3.960 -0.000 0.000 0.286 104 G C 0.369 175.293 174.900 0.039 0.000 0.927 104 G CA 0.393 45.516 45.100 0.039 0.000 1.553 104 G HN 0.625 nan 8.290 nan 0.000 0.415 105 A N 3.586 126.425 122.820 0.032 0.000 2.898 105 A HA 0.325 4.645 4.320 -0.000 0.000 0.288 105 A C 1.567 179.171 177.584 0.033 0.000 1.771 105 A CA 0.048 52.102 52.037 0.028 0.000 1.383 105 A CB -0.108 18.905 19.000 0.022 0.000 1.028 105 A HN 0.730 nan 8.150 nan 0.000 0.595 106 R N 1.550 122.073 120.500 0.039 0.000 2.636 106 R HA 0.092 4.432 4.340 -0.000 0.000 0.259 106 R C -0.096 176.227 176.300 0.037 0.000 0.970 106 R CA 0.747 56.873 56.100 0.044 0.000 1.107 106 R CB -0.132 30.206 30.300 0.063 0.000 1.687 106 R HN 0.872 nan 8.270 nan 0.000 0.527 107 E N -0.602 119.617 120.200 0.032 0.000 7.817 107 E HA -0.183 4.167 4.350 -0.000 0.000 0.465 107 E C -0.749 175.854 176.600 0.005 0.000 0.577 107 E CA 1.296 57.706 56.400 0.017 0.000 1.011 107 E CB -0.647 29.058 29.700 0.007 0.000 0.978 107 E HN 0.536 nan 8.360 nan 0.000 0.274 108 G N 1.814 110.604 108.800 -0.016 0.000 2.491 108 G HA2 0.487 4.447 3.960 -0.000 0.000 0.232 108 G HA3 0.487 4.447 3.960 -0.000 0.000 0.232 108 G C -0.140 174.733 174.900 -0.045 0.000 1.609 108 G CA 0.096 45.149 45.100 -0.080 0.000 0.880 108 G HN 1.103 nan 8.290 nan 0.000 0.515 109 G N 0.000 108.811 108.800 0.019 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925