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 1ffi_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.041 120.849 119.800 0.014 0.000 2.347 2 Q HA 0.588 4.928 4.340 -0.000 0.000 0.262 2 Q C -0.936 175.073 176.000 0.015 0.000 0.980 2 Q CA -0.603 55.206 55.803 0.011 0.000 0.867 2 Q CB 0.776 29.526 28.738 0.019 0.000 1.242 2 Q HN 0.375 nan 8.270 nan 0.000 0.453 3 I N 4.419 124.990 120.570 0.002 0.000 2.312 3 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 3 I C 0.610 176.720 176.117 -0.013 0.000 1.008 3 I CA -0.614 60.687 61.300 0.002 0.000 1.226 3 I CB 1.392 39.386 38.000 -0.009 0.000 1.371 3 I HN 0.658 nan 8.210 nan 0.000 0.468 4 T N 3.887 118.445 114.554 0.007 0.000 2.849 4 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 4 T C 0.479 175.115 174.700 -0.108 0.000 1.004 4 T CA -0.616 61.451 62.100 -0.055 0.000 1.021 4 T CB 1.320 70.228 68.868 0.067 0.000 1.013 4 T HN 0.471 nan 8.240 nan 0.000 0.527 5 L N 0.360 121.406 121.223 -0.294 0.000 2.872 5 L HA 0.324 4.664 4.340 -0.000 0.000 0.245 5 L C 1.043 177.785 176.870 -0.214 0.000 1.211 5 L CA -0.576 54.122 54.840 -0.236 0.000 1.013 5 L CB -0.357 41.554 42.059 -0.248 0.000 1.326 5 L HN 0.778 nan 8.230 nan 0.000 0.525 6 W N 1.617 122.911 121.300 -0.011 0.000 2.425 6 W HA -0.072 4.587 4.660 -0.001 0.000 0.277 6 W C 1.311 177.823 176.519 -0.011 0.000 1.231 6 W CA 0.201 57.540 57.345 -0.011 0.000 1.248 6 W CB 0.172 29.628 29.460 -0.007 0.000 1.117 6 W HN 0.140 nan 8.180 nan 0.000 0.568 7 K N -0.433 120.076 120.400 0.182 0.000 2.433 7 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 7 K C -0.371 176.256 176.600 0.046 0.000 1.015 7 K CA -1.058 55.291 56.287 0.103 0.000 0.860 7 K CB 0.967 33.526 32.500 0.098 0.000 1.359 7 K HN -0.284 nan 8.250 nan 0.000 0.452 8 R N 1.433 121.950 120.500 0.029 0.000 2.522 8 R HA 0.076 4.416 4.340 -0.000 0.000 0.284 8 R C -1.911 174.393 176.300 0.008 0.000 1.032 8 R CA -1.244 54.861 56.100 0.009 0.000 1.049 8 R CB 0.025 30.329 30.300 0.006 0.000 0.956 8 R HN 0.474 nan 8.270 nan 0.000 0.422 9 P HA 0.038 nan 4.420 nan 0.000 0.244 9 P C -0.767 176.531 177.300 -0.004 0.000 1.769 9 P CA 0.286 63.382 63.100 -0.006 0.000 1.102 9 P CB 0.114 31.802 31.700 -0.020 0.000 1.937 10 L N 3.263 124.488 121.223 0.003 0.000 2.289 10 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 10 L C 0.851 177.724 176.870 0.006 0.000 1.049 10 L CA -0.877 53.965 54.840 0.003 0.000 0.804 10 L CB 1.713 43.776 42.059 0.005 0.000 1.195 10 L HN 0.109 nan 8.230 nan 0.000 0.428 11 V N -0.769 119.147 119.914 0.005 0.000 3.102 11 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 11 V C -0.139 175.960 176.094 0.009 0.000 1.135 11 V CA -0.641 61.664 62.300 0.009 0.000 1.022 11 V CB 1.927 33.756 31.823 0.009 0.000 1.056 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 3.922 118.484 114.554 0.013 0.000 2.845 12 T HA 0.716 5.065 4.350 -0.000 0.000 0.288 12 T C -0.044 174.664 174.700 0.014 0.000 0.980 12 T CA 0.070 62.177 62.100 0.011 0.000 1.071 12 T CB 0.634 69.509 68.868 0.012 0.000 0.941 12 T HN 0.963 nan 8.240 nan 0.000 0.487 13 I N -0.473 120.102 120.570 0.008 0.000 2.892 13 I HA 0.769 4.939 4.170 -0.000 0.000 0.306 13 I C -0.806 175.313 176.117 0.003 0.000 1.078 13 I CA -1.288 60.018 61.300 0.009 0.000 1.032 13 I CB 2.354 40.357 38.000 0.006 0.000 1.229 13 I HN 0.355 nan 8.210 nan 0.000 0.435 14 K N 4.699 125.101 120.400 0.004 0.000 2.502 14 K HA 0.671 4.991 4.320 -0.000 0.000 0.254 14 K C -1.876 174.720 176.600 -0.008 0.000 0.947 14 K CA -0.649 55.636 56.287 -0.003 0.000 0.834 14 K CB 2.087 34.586 32.500 -0.001 0.000 1.112 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.606 123.166 120.570 -0.017 0.000 2.607 15 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 15 I C 0.335 176.429 176.117 -0.039 0.000 1.129 15 I CA 0.041 61.325 61.300 -0.027 0.000 1.042 15 I CB 1.745 39.727 38.000 -0.031 0.000 1.242 15 I HN 0.871 nan 8.210 nan 0.000 0.421 16 G N 4.713 113.486 108.800 -0.044 0.000 2.283 16 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.280 16 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.280 16 G C 1.038 175.915 174.900 -0.038 0.000 1.029 16 G CA 0.526 45.595 45.100 -0.052 0.000 0.840 16 G HN 2.082 nan 8.290 nan 0.000 0.505 17 G N -2.098 106.686 108.800 -0.026 0.000 2.184 17 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.264 17 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.264 17 G C 0.242 175.131 174.900 -0.019 0.000 0.975 17 G CA 1.166 46.254 45.100 -0.020 0.000 0.642 17 G HN 1.222 nan 8.290 nan 0.000 0.536 18 Q N -0.441 119.345 119.800 -0.023 0.000 2.282 18 Q HA 0.698 5.038 4.340 -0.000 0.000 0.260 18 Q C 0.053 176.043 176.000 -0.016 0.000 0.964 18 Q CA -0.736 55.055 55.803 -0.021 0.000 0.880 18 Q CB 1.896 30.618 28.738 -0.027 0.000 1.286 18 Q HN 0.332 nan 8.270 nan 0.000 0.445 19 L N 2.766 123.982 121.223 -0.012 0.000 2.276 19 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 19 L C -0.133 176.732 176.870 -0.009 0.000 1.061 19 L CA -0.097 54.738 54.840 -0.008 0.000 0.807 19 L CB 0.513 42.569 42.059 -0.005 0.000 1.177 19 L HN 0.441 nan 8.230 nan 0.000 0.429 20 K N 2.351 122.746 120.400 -0.008 0.000 2.480 20 K HA 0.411 4.731 4.320 -0.000 0.000 0.258 20 K C -1.155 175.442 176.600 -0.004 0.000 0.990 20 K CA -0.893 55.389 56.287 -0.008 0.000 0.857 20 K CB 2.829 35.321 32.500 -0.012 0.000 1.384 20 K HN 0.447 nan 8.250 nan 0.000 0.446 21 E N 0.999 121.196 120.200 -0.004 0.000 2.216 21 E HA 0.559 4.908 4.350 -0.000 0.000 0.279 21 E C -1.564 175.034 176.600 -0.003 0.000 0.997 21 E CA -0.588 55.811 56.400 -0.002 0.000 0.817 21 E CB 1.392 31.091 29.700 -0.001 0.000 1.096 21 E HN 0.623 nan 8.360 nan 0.000 0.393 22 A N 3.932 126.751 122.820 -0.002 0.000 2.498 22 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 22 A C -1.704 175.877 177.584 -0.005 0.000 1.075 22 A CA -0.792 51.242 52.037 -0.004 0.000 0.714 22 A CB 1.376 20.373 19.000 -0.004 0.000 1.299 22 A HN 0.572 nan 8.150 nan 0.000 0.407 23 L N 1.776 122.995 121.223 -0.008 0.000 2.275 23 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 23 L C -0.810 176.052 176.870 -0.013 0.000 1.046 23 L CA -0.229 54.605 54.840 -0.010 0.000 0.805 23 L CB 0.685 42.736 42.059 -0.012 0.000 1.193 23 L HN 0.577 nan 8.230 nan 0.000 0.426 24 L N 5.100 126.313 121.223 -0.016 0.000 2.407 24 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 24 L C -0.410 176.446 176.870 -0.023 0.000 1.110 24 L CA -0.055 54.773 54.840 -0.020 0.000 0.863 24 L CB 0.136 42.180 42.059 -0.024 0.000 1.207 24 L HN 0.607 nan 8.230 nan 0.000 0.454 25 D N 1.998 122.385 120.400 -0.022 0.000 2.460 25 D HA 0.101 4.740 4.640 -0.000 0.000 0.232 25 D C 1.290 177.576 176.300 -0.024 0.000 1.079 25 D CA -0.397 53.588 54.000 -0.025 0.000 0.864 25 D CB 1.395 42.181 40.800 -0.023 0.000 1.048 25 D HN 0.556 nan 8.370 nan 0.000 0.523 26 T N -0.173 114.365 114.554 -0.026 0.000 3.051 26 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 26 T C 1.632 176.319 174.700 -0.022 0.000 1.127 26 T CA 0.589 62.676 62.100 -0.022 0.000 1.107 26 T CB 0.063 68.917 68.868 -0.022 0.000 0.898 26 T HN 0.306 nan 8.240 nan 0.000 0.517 27 G N 0.444 109.228 108.800 -0.028 0.000 3.141 27 G HA2 0.531 4.491 3.960 -0.000 0.000 0.218 27 G HA3 0.531 4.491 3.960 -0.000 0.000 0.218 27 G C 0.345 175.228 174.900 -0.028 0.000 1.170 27 G CA -0.016 45.066 45.100 -0.030 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.309 123.115 122.820 -0.024 0.000 2.287 28 A HA 0.552 4.872 4.320 -0.000 0.000 0.317 28 A C 0.554 178.131 177.584 -0.012 0.000 1.220 28 A CA -0.500 51.525 52.037 -0.021 0.000 0.835 28 A CB 1.001 19.989 19.000 -0.020 0.000 1.180 28 A HN 0.023 nan 8.150 nan 0.000 0.500 29 D N 1.445 121.840 120.400 -0.009 0.000 2.144 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 29 D C 0.315 176.619 176.300 0.006 0.000 0.978 29 D CA 1.598 55.598 54.000 0.000 0.000 0.833 29 D CB 0.099 40.901 40.800 0.004 0.000 0.961 29 D HN 0.774 nan 8.370 nan 0.000 0.470 30 N N -1.356 117.348 118.700 0.007 0.000 2.457 30 N HA 0.402 5.142 4.740 -0.000 0.000 0.290 30 N C -0.967 174.550 175.510 0.012 0.000 1.232 30 N CA -0.592 52.467 53.050 0.015 0.000 0.852 30 N CB 1.566 40.068 38.487 0.024 0.000 1.313 30 N HN -0.329 nan 8.380 nan 0.000 0.522 31 T N 0.853 115.418 114.554 0.019 0.000 2.767 31 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 31 T C -0.686 174.027 174.700 0.021 0.000 0.963 31 T CA -0.461 61.649 62.100 0.016 0.000 1.019 31 T CB 0.555 69.434 68.868 0.019 0.000 0.923 31 T HN 0.134 nan 8.240 nan 0.000 0.468 32 V N 5.357 125.278 119.914 0.011 0.000 2.531 32 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 32 V C -0.576 175.520 176.094 0.003 0.000 1.034 32 V CA -0.947 61.360 62.300 0.011 0.000 0.865 32 V CB 1.591 33.417 31.823 0.005 0.000 0.995 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 3.284 123.855 120.570 0.003 0.000 2.646 33 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 33 I C 0.580 176.688 176.117 -0.016 0.000 1.036 33 I CA -0.683 60.611 61.300 -0.010 0.000 1.074 33 I CB 2.165 40.154 38.000 -0.018 0.000 1.258 33 I HN 0.891 nan 8.210 nan 0.000 0.430 34 E N 4.381 124.569 120.200 -0.020 0.000 2.442 34 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 34 E C -0.556 176.024 176.600 -0.033 0.000 1.148 34 E CA -0.506 55.880 56.400 -0.023 0.000 0.976 34 E CB 0.590 30.277 29.700 -0.021 0.000 0.967 34 E HN 0.316 nan 8.360 nan 0.000 0.454 35 E N 1.558 121.736 120.200 -0.036 0.000 2.652 35 E HA -0.044 4.306 4.350 -0.000 0.000 0.255 35 E C 0.126 176.693 176.600 -0.054 0.000 0.952 35 E CA 0.932 57.303 56.400 -0.048 0.000 0.947 35 E CB -0.027 29.647 29.700 -0.044 0.000 0.912 35 E HN 0.523 nan 8.360 nan 0.000 0.489 36 M N -0.527 119.028 119.600 -0.075 0.000 2.833 36 M HA 0.339 4.818 4.480 -0.000 0.000 0.270 36 M C -0.756 175.468 176.300 -0.127 0.000 1.209 36 M CA -0.921 54.326 55.300 -0.087 0.000 0.826 36 M CB 1.924 34.471 32.600 -0.088 0.000 1.657 36 M HN 0.101 nan 8.290 nan 0.000 0.492 37 S N 1.183 116.809 115.700 -0.123 0.000 2.499 37 S HA 0.791 5.260 4.470 -0.000 0.000 0.279 37 S C -1.049 173.411 174.600 -0.235 0.000 1.219 37 S CA -0.582 57.531 58.200 -0.145 0.000 1.062 37 S CB 0.343 63.498 63.200 -0.076 0.000 0.978 37 S HN 0.617 nan 8.310 nan 0.000 0.489 38 L N 5.559 126.543 121.223 -0.399 0.000 2.388 38 L HA 0.606 4.946 4.340 -0.000 0.000 0.264 38 L C -2.047 174.650 176.870 -0.290 0.000 0.998 38 L CA -2.154 52.381 54.840 -0.508 0.000 0.817 38 L CB 2.522 43.951 42.059 -1.050 0.000 1.338 38 L HN 0.571 nan 8.230 nan 0.000 0.414 39 P HA 0.412 nan 4.420 nan 0.000 0.276 39 P C -0.110 177.295 177.300 0.175 0.000 1.244 39 P CA 0.199 63.324 63.100 0.041 0.000 0.801 39 P CB 1.385 33.098 31.700 0.022 0.000 1.006 40 G N 0.286 109.210 108.800 0.206 0.000 2.712 40 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.683 40 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.683 40 G C -0.642 174.444 174.900 0.310 0.000 1.320 40 G CA -0.561 44.678 45.100 0.233 0.000 0.847 40 G HN 0.832 nan 8.290 nan 0.000 0.553 41 R N -0.040 120.560 120.500 0.168 0.000 2.615 41 R HA 0.715 5.054 4.340 -0.000 0.000 0.270 41 R C 0.550 176.862 176.300 0.019 0.000 1.081 41 R CA 0.205 56.331 56.100 0.043 0.000 1.154 41 R CB 0.359 30.623 30.300 -0.059 0.000 1.063 41 R HN 1.122 nan 8.270 nan 0.000 0.519 42 W N 1.630 122.790 121.300 -0.233 0.000 3.062 42 W HA 0.515 5.175 4.660 0.001 0.000 0.336 42 W C -1.613 174.755 176.519 -0.252 0.000 1.224 42 W CA -1.103 55.974 57.345 -0.445 0.000 1.159 42 W CB 0.611 29.469 29.460 -1.003 0.000 1.454 42 W HN 0.617 nan 8.180 nan 0.000 0.569 43 K N 1.336 121.771 120.400 0.058 0.000 2.469 43 K HA 0.601 4.921 4.320 -0.000 0.000 0.254 43 K C -2.882 173.878 176.600 0.267 0.000 0.939 43 K CA -1.823 54.460 56.287 -0.007 0.000 0.812 43 K CB 2.816 35.279 32.500 -0.062 0.000 1.301 43 K HN 0.022 nan 8.250 nan 0.000 0.433 44 P HA 0.117 nan 4.420 nan 0.000 0.274 44 P C -1.308 176.068 177.300 0.126 0.000 1.231 44 P CA -0.251 63.002 63.100 0.256 0.000 0.790 44 P CB 1.021 32.860 31.700 0.233 0.000 0.951 45 K N 1.755 122.219 120.400 0.106 0.000 2.546 45 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 45 K C -1.111 175.544 176.600 0.091 0.000 0.937 45 K CA -0.746 55.591 56.287 0.083 0.000 0.833 45 K CB 1.595 34.142 32.500 0.078 0.000 1.378 45 K HN 0.329 nan 8.250 nan 0.000 0.432 46 M N 5.215 124.878 119.600 0.105 0.000 2.227 46 M HA 0.429 4.909 4.480 -0.000 0.000 0.335 46 M C -0.417 176.041 176.300 0.264 0.000 1.053 46 M CA -0.719 54.682 55.300 0.168 0.000 0.973 46 M CB 0.913 33.575 32.600 0.104 0.000 1.623 46 M HN 0.577 nan 8.290 nan 0.000 0.434 47 I N -0.091 120.633 120.570 0.257 0.000 2.569 47 I HA 1.015 5.185 4.170 -0.000 0.000 0.296 47 I C -0.086 175.995 176.117 -0.060 0.000 1.028 47 I CA -0.715 60.667 61.300 0.136 0.000 1.082 47 I CB 2.265 40.292 38.000 0.045 0.000 1.264 47 I HN 0.628 nan 8.210 nan 0.000 0.429 48 G N 2.182 110.722 108.800 -0.434 0.000 2.630 48 G HA2 0.879 4.839 3.960 -0.000 0.000 0.296 48 G HA3 0.879 4.839 3.960 -0.000 0.000 0.296 48 G C -0.737 173.853 174.900 -0.516 0.000 1.285 48 G CA -0.549 43.949 45.100 -1.004 0.000 0.958 48 G HN 1.178 nan 8.290 nan 0.000 0.479 49 G N -1.132 107.397 108.800 -0.451 0.000 2.393 49 G HA2 0.372 4.332 3.960 -0.000 0.000 0.264 49 G HA3 0.372 4.332 3.960 -0.000 0.000 0.264 49 G C -1.026 173.765 174.900 -0.181 0.000 1.221 49 G CA -0.811 44.145 45.100 -0.240 0.000 0.912 49 G HN 0.622 nan 8.290 nan 0.000 0.483 50 I N 2.227 122.730 120.570 -0.112 0.000 2.741 50 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 50 I C 1.788 177.864 176.117 -0.068 0.000 1.192 50 I CA 2.241 63.496 61.300 -0.075 0.000 1.426 50 I CB -0.167 37.801 38.000 -0.053 0.000 1.367 50 I HN 1.827 nan 8.210 nan 0.000 0.563 51 G N 4.090 112.862 108.800 -0.047 0.000 2.217 51 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.246 51 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.246 51 G C 0.639 175.531 174.900 -0.013 0.000 0.990 51 G CA 0.108 45.193 45.100 -0.025 0.000 0.627 51 G HN 1.648 nan 8.290 nan 0.000 0.522 52 G N -1.275 107.489 108.800 -0.059 0.000 2.341 52 G HA2 0.372 4.332 3.960 -0.000 0.000 0.196 52 G HA3 0.372 4.332 3.960 -0.000 0.000 0.196 52 G C -0.459 174.340 174.900 -0.169 0.000 1.231 52 G CA -0.095 44.997 45.100 -0.013 0.000 1.155 52 G HN 1.140 nan 8.290 nan 0.000 0.529 53 F N 0.860 120.811 119.950 0.002 0.000 2.523 53 F HA 0.847 5.373 4.527 -0.001 0.000 0.329 53 F C 0.924 176.726 175.800 0.003 0.000 1.061 53 F CA -0.418 57.584 58.000 0.004 0.000 0.967 53 F CB 1.886 40.889 39.000 0.005 0.000 1.218 53 F HN 0.671 nan 8.300 nan 0.000 0.480 54 I N -0.866 119.821 120.570 0.194 0.000 2.769 54 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 54 I C -1.237 174.947 176.117 0.112 0.000 1.128 54 I CA -1.122 60.245 61.300 0.112 0.000 1.031 54 I CB 2.279 40.310 38.000 0.052 0.000 1.235 54 I HN 0.468 nan 8.210 nan 0.000 0.423 55 K N 4.449 124.894 120.400 0.076 0.000 2.201 55 K HA 0.688 5.008 4.320 -0.000 0.000 0.278 55 K C -0.760 175.861 176.600 0.035 0.000 1.027 55 K CA -0.562 55.762 56.287 0.063 0.000 0.909 55 K CB 1.454 33.984 32.500 0.050 0.000 1.062 55 K HN 0.671 nan 8.250 nan 0.000 0.465 56 V N 0.636 120.572 119.914 0.036 0.000 3.141 56 V HA 0.624 4.743 4.120 -0.000 0.000 0.312 56 V C -1.021 175.066 176.094 -0.011 0.000 1.157 56 V CA -1.271 61.032 62.300 0.004 0.000 1.041 56 V CB 1.833 33.672 31.823 0.026 0.000 1.071 56 V HN 0.758 nan 8.190 nan 0.000 0.441 57 R N 1.541 121.987 120.500 -0.089 0.000 2.294 57 R HA 0.475 4.815 4.340 -0.000 0.000 0.319 57 R C -0.670 175.597 176.300 -0.056 0.000 0.984 57 R CA -0.449 55.544 56.100 -0.180 0.000 0.861 57 R CB 1.804 31.688 30.300 -0.693 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.526 123.331 119.800 0.008 0.000 2.331 58 Q HA 0.201 4.540 4.340 -0.000 0.000 0.257 58 Q C -1.431 174.519 176.000 -0.083 0.000 0.957 58 Q CA -0.360 55.457 55.803 0.023 0.000 0.923 58 Q CB 0.703 29.476 28.738 0.058 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.443 59 Y N 2.249 122.621 120.300 0.120 0.000 2.377 59 Y HA 0.340 4.889 4.550 -0.001 0.000 0.339 59 Y C -0.213 175.733 175.900 0.076 0.000 1.011 59 Y CA -0.759 57.410 58.100 0.116 0.000 1.093 59 Y CB 1.653 40.164 38.460 0.084 0.000 1.201 59 Y HN 0.607 nan 8.280 nan 0.000 0.455 60 D N 1.540 122.064 120.400 0.206 0.000 2.326 60 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 60 D C -0.393 175.977 176.300 0.117 0.000 1.001 60 D CA -0.327 53.750 54.000 0.129 0.000 0.961 60 D CB 1.040 41.890 40.800 0.084 0.000 1.183 60 D HN 0.427 nan 8.370 nan 0.000 0.502 61 Q N -0.041 119.807 119.800 0.080 0.000 2.451 61 Q HA -0.161 4.178 4.340 -0.000 0.000 0.305 61 Q C -0.636 175.400 176.000 0.059 0.000 1.345 61 Q CA 0.661 56.502 55.803 0.062 0.000 0.854 61 Q CB -1.192 27.579 28.738 0.055 0.000 1.162 61 Q HN 0.401 nan 8.270 nan 0.000 0.440 62 I N 1.062 121.668 120.570 0.060 0.000 2.353 62 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 62 I C 1.094 177.225 176.117 0.025 0.000 0.992 62 I CA -0.787 60.536 61.300 0.038 0.000 1.268 62 I CB 1.065 39.087 38.000 0.035 0.000 1.387 62 I HN 0.089 nan 8.210 nan 0.000 0.478 63 I N 7.133 127.711 120.570 0.014 0.000 2.365 63 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 63 I C 0.006 176.127 176.117 0.007 0.000 1.004 63 I CA -0.365 60.942 61.300 0.013 0.000 1.311 63 I CB 1.589 39.596 38.000 0.011 0.000 1.401 63 I HN 0.471 nan 8.210 nan 0.000 0.491 64 I N 5.286 125.864 120.570 0.013 0.000 2.607 64 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 64 I C -1.012 175.118 176.117 0.021 0.000 1.129 64 I CA -0.443 60.863 61.300 0.011 0.000 1.042 64 I CB 2.132 40.137 38.000 0.007 0.000 1.242 64 I HN 0.649 nan 8.210 nan 0.000 0.421 65 E N 7.663 127.875 120.200 0.020 0.000 2.130 65 E HA 0.450 4.800 4.350 -0.000 0.000 0.284 65 E C -1.302 175.322 176.600 0.041 0.000 1.018 65 E CA -0.616 55.804 56.400 0.033 0.000 0.817 65 E CB 1.080 30.792 29.700 0.020 0.000 1.078 65 E HN 0.591 nan 8.360 nan 0.000 0.396 66 I N 4.304 124.913 120.570 0.066 0.000 2.330 66 I HA 0.294 4.463 4.170 -0.000 0.000 0.286 66 I C 0.464 176.640 176.117 0.099 0.000 1.025 66 I CA -0.384 60.951 61.300 0.058 0.000 1.197 66 I CB 1.483 39.504 38.000 0.035 0.000 1.358 66 I HN 0.792 nan 8.210 nan 0.000 0.467 67 A N 4.932 127.799 122.820 0.078 0.000 2.783 67 A HA -0.114 4.206 4.320 -0.000 0.000 0.292 67 A C 1.508 179.195 177.584 0.173 0.000 1.495 67 A CA 0.989 53.086 52.037 0.101 0.000 0.787 67 A CB -1.836 17.212 19.000 0.081 0.000 1.017 67 A HN 1.740 nan 8.150 nan 0.000 0.516 68 G N -2.692 106.173 108.800 0.109 0.000 2.195 68 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 68 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 68 G C -0.117 174.757 174.900 -0.043 0.000 0.984 68 G CA 0.834 45.953 45.100 0.031 0.000 0.633 68 G HN 1.712 nan 8.290 nan 0.000 0.525 69 H N 1.191 120.262 119.070 0.002 0.000 2.519 69 H HA 0.575 5.131 4.556 -0.001 0.000 0.316 69 H C 0.351 175.681 175.328 0.002 0.000 1.065 69 H CA -0.321 55.729 56.048 0.003 0.000 1.264 69 H CB 0.984 30.748 29.762 0.003 0.000 1.413 69 H HN 0.221 nan 8.280 nan 0.000 0.465 70 K N 2.099 122.545 120.400 0.078 0.000 2.218 70 K HA 0.704 5.024 4.320 -0.000 0.000 0.276 70 K C -0.465 176.170 176.600 0.059 0.000 1.022 70 K CA -0.573 55.745 56.287 0.052 0.000 0.946 70 K CB 1.310 33.822 32.500 0.021 0.000 1.000 70 K HN 0.647 nan 8.250 nan 0.000 0.468 71 A N 3.063 125.910 122.820 0.045 0.000 2.539 71 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 71 A C -1.502 176.100 177.584 0.029 0.000 1.073 71 A CA -0.772 51.288 52.037 0.038 0.000 0.700 71 A CB 1.231 20.253 19.000 0.037 0.000 1.296 71 A HN 0.763 nan 8.150 nan 0.000 0.405 72 I N 0.730 121.317 120.570 0.028 0.000 2.545 72 I HA 0.771 4.941 4.170 -0.000 0.000 0.292 72 I C 0.170 176.306 176.117 0.031 0.000 1.040 72 I CA 0.209 61.525 61.300 0.028 0.000 1.068 72 I CB 2.098 40.114 38.000 0.026 0.000 1.251 72 I HN 1.191 nan 8.210 nan 0.000 0.424 73 G N 3.643 112.465 108.800 0.036 0.000 2.325 73 G HA2 0.190 4.149 3.960 -0.000 0.000 0.295 73 G HA3 0.190 4.149 3.960 -0.000 0.000 0.295 73 G C -1.321 173.612 174.900 0.055 0.000 1.274 73 G CA -0.595 44.529 45.100 0.041 0.000 0.857 73 G HN 0.445 nan 8.290 nan 0.000 0.499 74 T N 0.262 114.851 114.554 0.058 0.000 2.884 74 T HA 0.514 4.863 4.350 -0.000 0.000 0.298 74 T C -0.208 174.540 174.700 0.079 0.000 0.998 74 T CA 0.082 62.229 62.100 0.078 0.000 1.124 74 T CB 1.250 70.159 68.868 0.068 0.000 0.931 74 T HN 0.643 nan 8.240 nan 0.000 0.531 75 V N 5.044 125.027 119.914 0.114 0.000 2.577 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 75 V C -0.264 175.922 176.094 0.153 0.000 1.042 75 V CA -0.896 61.465 62.300 0.102 0.000 0.872 75 V CB 1.693 33.558 31.823 0.069 0.000 0.998 75 V HN 0.712 nan 8.190 nan 0.000 0.423 76 L N 5.036 126.322 121.223 0.105 0.000 2.307 76 L HA 0.680 5.020 4.340 -0.000 0.000 0.282 76 L C -0.578 176.343 176.870 0.086 0.000 1.051 76 L CA -0.747 54.156 54.840 0.104 0.000 0.804 76 L CB 1.686 43.783 42.059 0.064 0.000 1.197 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 V N 2.090 122.062 119.914 0.098 0.000 2.448 77 V HA 0.925 5.045 4.120 -0.000 0.000 0.295 77 V C 0.368 176.458 176.094 -0.007 0.000 1.025 77 V CA -0.205 62.120 62.300 0.042 0.000 0.859 77 V CB 1.364 33.223 31.823 0.059 0.000 0.988 77 V HN 1.021 nan 8.190 nan 0.000 0.431 78 G N 4.902 113.692 108.800 -0.017 0.000 2.427 78 G HA2 0.443 4.403 3.960 -0.000 0.000 0.306 78 G HA3 0.443 4.403 3.960 -0.000 0.000 0.306 78 G C -3.045 171.844 174.900 -0.018 0.000 1.280 78 G CA -0.482 44.604 45.100 -0.025 0.000 0.837 78 G HN 0.390 nan 8.290 nan 0.000 0.482 79 P HA 0.160 nan 4.420 nan 0.000 0.238 79 P C 0.252 177.548 177.300 -0.006 0.000 1.714 79 P CA 0.362 63.457 63.100 -0.009 0.000 0.908 79 P CB -0.287 31.410 31.700 -0.005 0.000 1.893 80 T N 2.138 116.687 114.554 -0.009 0.000 2.869 80 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 80 T C -0.847 173.847 174.700 -0.011 0.000 0.987 80 T CA -1.727 60.367 62.100 -0.009 0.000 1.109 80 T CB 0.605 69.467 68.868 -0.010 0.000 0.932 80 T HN 0.106 nan 8.240 nan 0.000 0.518 81 P HA 0.094 nan 4.420 nan 0.000 0.229 81 P C -0.232 177.061 177.300 -0.011 0.000 1.160 81 P CA 0.376 63.470 63.100 -0.010 0.000 0.777 81 P CB 0.246 31.939 31.700 -0.011 0.000 0.814 82 V N 0.581 120.487 119.914 -0.012 0.000 2.808 82 V HA 0.253 4.373 4.120 -0.000 0.000 0.308 82 V C -0.313 175.774 176.094 -0.012 0.000 1.099 82 V CA -1.032 61.261 62.300 -0.012 0.000 0.920 82 V CB 2.002 33.817 31.823 -0.013 0.000 1.014 82 V HN -0.098 nan 8.190 nan 0.000 0.425 83 N N 3.516 122.210 118.700 -0.011 0.000 2.475 83 N HA 0.486 5.226 4.740 -0.000 0.000 0.267 83 N C -0.786 174.718 175.510 -0.009 0.000 1.169 83 N CA 0.176 53.220 53.050 -0.010 0.000 0.947 83 N CB 1.178 39.659 38.487 -0.010 0.000 1.061 83 N HN 0.566 nan 8.380 nan 0.000 0.466 84 I N 3.037 123.602 120.570 -0.009 0.000 2.436 84 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 84 I C -0.298 175.816 176.117 -0.006 0.000 1.010 84 I CA -0.742 60.552 61.300 -0.009 0.000 1.098 84 I CB 1.808 39.801 38.000 -0.012 0.000 1.266 84 I HN 0.155 nan 8.210 nan 0.000 0.434 85 I N 5.474 126.040 120.570 -0.007 0.000 2.297 85 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 85 I C 0.892 177.005 176.117 -0.007 0.000 1.033 85 I CA 0.066 61.364 61.300 -0.005 0.000 1.253 85 I CB 0.481 38.477 38.000 -0.007 0.000 1.396 85 I HN 0.630 nan 8.210 nan 0.000 0.476 86 G N 5.855 114.653 108.800 -0.003 0.000 2.537 86 G HA2 0.343 4.302 3.960 -0.000 0.000 0.297 86 G HA3 0.343 4.302 3.960 -0.000 0.000 0.297 86 G C 0.934 175.832 174.900 -0.003 0.000 1.310 86 G CA -0.501 44.597 45.100 -0.004 0.000 1.027 86 G HN 0.568 nan 8.290 nan 0.000 0.505 87 R N 0.139 120.637 120.500 -0.003 0.000 2.127 87 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 87 R C 2.383 178.685 176.300 0.003 0.000 1.134 87 R CA 1.429 57.528 56.100 -0.002 0.000 0.975 87 R CB -0.188 30.112 30.300 -0.001 0.000 0.865 87 R HN 0.708 nan 8.270 nan 0.000 0.447 88 N N 1.161 119.866 118.700 0.008 0.000 2.272 88 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 88 N C 1.446 176.964 175.510 0.013 0.000 1.014 88 N CA 1.439 54.497 53.050 0.013 0.000 0.870 88 N CB -0.159 38.340 38.487 0.019 0.000 0.975 88 N HN 0.315 nan 8.380 nan 0.000 0.433 89 L N -0.435 120.794 121.223 0.010 0.000 2.537 89 L HA 0.241 4.581 4.340 -0.000 0.000 0.224 89 L C 2.364 179.235 176.870 0.001 0.000 1.065 89 L CA -0.047 54.799 54.840 0.010 0.000 0.860 89 L CB -0.067 41.999 42.059 0.012 0.000 1.086 89 L HN -0.025 nan 8.230 nan 0.000 0.482 90 L N 0.354 121.574 121.223 -0.006 0.000 2.083 90 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 90 L C 2.820 179.680 176.870 -0.017 0.000 1.083 90 L CA 2.035 56.864 54.840 -0.018 0.000 0.752 90 L CB -0.851 41.197 42.059 -0.018 0.000 0.899 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.773 110.777 114.554 -0.006 0.000 2.788 91 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 91 T C 1.840 176.541 174.700 0.001 0.000 1.044 91 T CA 0.746 62.844 62.100 -0.003 0.000 1.139 91 T CB -0.220 68.650 68.868 0.003 0.000 0.867 91 T HN 0.227 nan 8.240 nan 0.000 0.454 92 Q N 1.524 121.328 119.800 0.006 0.000 2.170 92 Q HA 0.063 4.402 4.340 -0.000 0.000 0.203 92 Q C 2.465 178.478 176.000 0.023 0.000 0.976 92 Q CA 1.294 57.107 55.803 0.017 0.000 0.858 92 Q CB -0.540 28.211 28.738 0.022 0.000 0.907 92 Q HN 0.906 nan 8.270 nan 0.000 0.433 93 I N -3.681 116.891 120.570 0.004 0.000 3.735 93 I HA 0.334 4.503 4.170 -0.000 0.000 0.310 93 I C 0.795 176.880 176.117 -0.053 0.000 1.270 93 I CA 0.585 61.877 61.300 -0.014 0.000 1.207 93 I CB -0.320 37.629 38.000 -0.084 0.000 1.013 93 I HN 0.133 nan 8.210 nan 0.000 0.452 94 G N 1.806 110.591 108.800 -0.026 0.000 2.198 94 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 94 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 94 G C 0.309 175.183 174.900 -0.044 0.000 1.042 94 G CA 0.071 45.156 45.100 -0.024 0.000 0.791 94 G HN 0.951 nan 8.290 nan 0.000 0.502 95 A N 0.080 122.868 122.820 -0.053 0.000 2.401 95 A HA 0.856 5.176 4.320 -0.000 0.000 0.259 95 A C 0.775 178.343 177.584 -0.027 0.000 1.103 95 A CA 1.036 53.042 52.037 -0.052 0.000 0.789 95 A CB 0.616 19.581 19.000 -0.058 0.000 1.035 95 A HN 1.926 nan 8.150 nan 0.000 0.491 96 T N -0.020 114.522 114.554 -0.020 0.000 2.883 96 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 96 T C -0.639 174.067 174.700 0.010 0.000 1.158 96 T CA -0.712 61.386 62.100 -0.004 0.000 1.007 96 T CB 0.842 69.706 68.868 -0.006 0.000 1.186 96 T HN 0.445 nan 8.240 nan 0.000 0.499 97 L N 2.004 123.249 121.223 0.036 0.000 2.289 97 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 97 L C -0.531 176.411 176.870 0.121 0.000 1.049 97 L CA -0.728 54.161 54.840 0.081 0.000 0.804 97 L CB 1.052 43.178 42.059 0.112 0.000 1.195 97 L HN 0.759 nan 8.230 nan 0.000 0.428 98 N N 3.460 122.248 118.700 0.145 0.000 2.249 98 N HA 0.751 5.491 4.740 -0.000 0.000 0.296 98 N C -1.199 174.456 175.510 0.242 0.000 1.051 98 N CA -0.462 52.651 53.050 0.104 0.000 0.815 98 N CB 2.103 40.603 38.487 0.022 0.000 1.487 98 N HN 0.381 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574