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 2qci_1_A 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.030 120.839 119.800 0.016 0.000 2.348 2 Q HA 0.619 4.959 4.340 -0.001 0.000 0.265 2 Q C -1.066 174.943 176.000 0.015 0.000 0.998 2 Q CA -0.593 55.217 55.803 0.011 0.000 0.831 2 Q CB 0.837 29.584 28.738 0.014 0.000 1.251 2 Q HN 0.379 nan 8.270 nan 0.000 0.456 3 I N 4.273 124.846 120.570 0.005 0.000 2.330 3 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 3 I C 0.607 176.720 176.117 -0.007 0.000 1.001 3 I CA -0.604 60.701 61.300 0.008 0.000 1.193 3 I CB 1.608 39.608 38.000 0.001 0.000 1.345 3 I HN 0.683 nan 8.210 nan 0.000 0.461 4 T N 3.546 118.105 114.554 0.008 0.000 2.770 4 T HA 0.471 4.821 4.350 -0.001 0.000 0.281 4 T C 0.474 175.126 174.700 -0.081 0.000 0.981 4 T CA -0.583 61.482 62.100 -0.060 0.000 0.955 4 T CB 1.257 70.110 68.868 -0.024 0.000 1.060 4 T HN 0.479 nan 8.240 nan 0.000 0.531 5 L N -0.662 120.427 121.223 -0.224 0.000 3.066 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.265 5 L C 1.110 177.911 176.870 -0.116 0.000 1.232 5 L CA -0.532 54.214 54.840 -0.158 0.000 1.031 5 L CB -0.140 41.807 42.059 -0.186 0.000 1.379 5 L HN 0.761 nan 8.230 nan 0.000 0.563 6 W N 1.802 123.099 121.300 -0.006 0.000 2.392 6 W HA -0.106 4.554 4.660 -0.001 0.000 0.279 6 W C 1.332 177.847 176.519 -0.008 0.000 1.225 6 W CA 0.379 57.720 57.345 -0.007 0.000 1.233 6 W CB 0.146 29.603 29.460 -0.005 0.000 1.122 6 W HN 0.126 nan 8.180 nan 0.000 0.561 7 K N -0.256 120.269 120.400 0.207 0.000 2.378 7 K HA 0.578 4.898 4.320 -0.001 0.000 0.244 7 K C -0.417 176.221 176.600 0.063 0.000 1.039 7 K CA -1.102 55.255 56.287 0.116 0.000 0.863 7 K CB 0.918 33.476 32.500 0.098 0.000 1.326 7 K HN -0.284 nan 8.250 nan 0.000 0.460 8 R N 1.372 121.897 120.500 0.041 0.000 2.538 8 R HA 0.061 4.401 4.340 -0.001 0.000 0.282 8 R C -1.912 174.399 176.300 0.018 0.000 1.009 8 R CA -1.074 55.038 56.100 0.021 0.000 1.063 8 R CB -0.044 30.264 30.300 0.014 0.000 0.945 8 R HN 0.464 nan 8.270 nan 0.000 0.414 9 P HA 0.056 nan 4.420 nan 0.000 0.238 9 P C -0.781 176.522 177.300 0.004 0.000 1.794 9 P CA 0.159 63.262 63.100 0.005 0.000 1.088 9 P CB 0.176 31.872 31.700 -0.006 0.000 1.923 10 L N 3.212 124.441 121.223 0.009 0.000 2.326 10 L HA 0.491 4.831 4.340 -0.001 0.000 0.278 10 L C 0.905 177.781 176.870 0.010 0.000 1.092 10 L CA -0.735 54.110 54.840 0.008 0.000 0.810 10 L CB 1.469 43.534 42.059 0.010 0.000 1.153 10 L HN 0.131 nan 8.230 nan 0.000 0.439 11 V N -0.761 119.158 119.914 0.009 0.000 3.160 11 V HA 0.590 4.710 4.120 -0.001 0.000 0.310 11 V C -0.144 175.957 176.094 0.012 0.000 1.181 11 V CA -0.707 61.601 62.300 0.013 0.000 1.047 11 V CB 1.896 33.728 31.823 0.015 0.000 1.068 11 V HN 0.624 nan 8.190 nan 0.000 0.441 12 T N 3.787 118.351 114.554 0.016 0.000 2.817 12 T HA 0.672 5.022 4.350 -0.001 0.000 0.293 12 T C 0.001 174.710 174.700 0.015 0.000 0.964 12 T CA 0.143 62.251 62.100 0.013 0.000 1.085 12 T CB 0.460 69.335 68.868 0.012 0.000 0.921 12 T HN 0.935 nan 8.240 nan 0.000 0.502 13 I N -0.229 120.347 120.570 0.009 0.000 2.846 13 I HA 0.775 4.945 4.170 -0.001 0.000 0.307 13 I C -0.617 175.502 176.117 0.003 0.000 1.053 13 I CA -1.302 60.003 61.300 0.009 0.000 1.050 13 I CB 2.145 40.147 38.000 0.004 0.000 1.239 13 I HN 0.344 nan 8.210 nan 0.000 0.439 14 K N 4.858 125.260 120.400 0.002 0.000 2.413 14 K HA 0.695 5.014 4.320 -0.001 0.000 0.257 14 K C -1.723 174.871 176.600 -0.010 0.000 0.946 14 K CA -0.680 55.604 56.287 -0.004 0.000 0.823 14 K CB 1.944 34.443 32.500 -0.002 0.000 1.109 14 K HN 0.807 nan 8.250 nan 0.000 0.427 15 I N 2.650 123.208 120.570 -0.020 0.000 2.644 15 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 15 I C 0.254 176.345 176.117 -0.043 0.000 1.180 15 I CA -0.030 61.252 61.300 -0.031 0.000 1.040 15 I CB 1.800 39.778 38.000 -0.038 0.000 1.255 15 I HN 0.867 nan 8.210 nan 0.000 0.422 16 G N 4.695 113.466 108.800 -0.049 0.000 2.283 16 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.280 16 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.280 16 G C 1.039 175.915 174.900 -0.039 0.000 1.029 16 G CA 0.627 45.694 45.100 -0.056 0.000 0.840 16 G HN 2.101 nan 8.290 nan 0.000 0.505 17 G N -2.185 106.599 108.800 -0.027 0.000 2.179 17 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 17 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 17 G C 0.193 175.081 174.900 -0.020 0.000 0.977 17 G CA 1.088 46.176 45.100 -0.020 0.000 0.641 17 G HN 1.225 nan 8.290 nan 0.000 0.533 18 Q N -0.458 119.328 119.800 -0.023 0.000 2.342 18 Q HA 0.712 5.052 4.340 -0.001 0.000 0.267 18 Q C -0.179 175.811 176.000 -0.017 0.000 1.038 18 Q CA -0.801 54.989 55.803 -0.021 0.000 0.832 18 Q CB 2.147 30.868 28.738 -0.028 0.000 1.323 18 Q HN 0.300 nan 8.270 nan 0.000 0.448 19 L N 2.418 123.633 121.223 -0.013 0.000 2.292 19 L HA 0.506 4.845 4.340 -0.001 0.000 0.284 19 L C -0.178 176.686 176.870 -0.010 0.000 1.065 19 L CA -0.187 54.648 54.840 -0.009 0.000 0.806 19 L CB 0.711 42.767 42.059 -0.005 0.000 1.175 19 L HN 0.433 nan 8.230 nan 0.000 0.431 20 K N 1.910 122.305 120.400 -0.008 0.000 2.512 20 K HA 0.458 4.778 4.320 -0.001 0.000 0.263 20 K C -1.313 175.285 176.600 -0.004 0.000 0.966 20 K CA -1.023 55.259 56.287 -0.009 0.000 0.851 20 K CB 2.628 35.120 32.500 -0.014 0.000 1.395 20 K HN 0.280 nan 8.250 nan 0.000 0.440 21 E N 0.819 121.017 120.200 -0.004 0.000 2.216 21 E HA 0.592 4.941 4.350 -0.001 0.000 0.279 21 E C -1.618 174.980 176.600 -0.003 0.000 0.997 21 E CA -0.329 56.071 56.400 -0.001 0.000 0.817 21 E CB 1.598 31.297 29.700 -0.000 0.000 1.096 21 E HN 0.631 nan 8.360 nan 0.000 0.393 22 A N 3.350 126.169 122.820 -0.001 0.000 2.556 22 A HA 0.595 4.914 4.320 -0.001 0.000 0.294 22 A C -1.776 175.806 177.584 -0.003 0.000 1.091 22 A CA -0.801 51.234 52.037 -0.003 0.000 0.704 22 A CB 1.050 20.047 19.000 -0.004 0.000 1.300 22 A HN 0.562 nan 8.150 nan 0.000 0.406 23 L N 1.501 122.721 121.223 -0.005 0.000 2.265 23 L HA 0.492 4.832 4.340 -0.001 0.000 0.288 23 L C -0.609 176.256 176.870 -0.009 0.000 1.058 23 L CA -0.164 54.672 54.840 -0.006 0.000 0.809 23 L CB 0.463 42.517 42.059 -0.008 0.000 1.179 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.222 126.439 121.223 -0.010 0.000 2.385 24 L HA 0.234 4.574 4.340 -0.001 0.000 0.281 24 L C -0.407 176.454 176.870 -0.016 0.000 1.106 24 L CA 0.068 54.899 54.840 -0.015 0.000 0.856 24 L CB 0.168 42.216 42.059 -0.018 0.000 1.186 24 L HN 0.600 nan 8.230 nan 0.000 0.453 25 D N 1.905 122.295 120.400 -0.016 0.000 2.420 25 D HA 0.102 4.742 4.640 -0.001 0.000 0.255 25 D C 1.157 177.447 176.300 -0.017 0.000 1.185 25 D CA -0.383 53.606 54.000 -0.018 0.000 0.904 25 D CB 1.425 42.215 40.800 -0.018 0.000 1.102 25 D HN 0.560 nan 8.370 nan 0.000 0.534 26 T N -0.316 114.228 114.554 -0.017 0.000 3.007 26 T HA 0.011 4.360 4.350 -0.001 0.000 0.270 26 T C 1.694 176.385 174.700 -0.014 0.000 1.107 26 T CA 0.750 62.842 62.100 -0.013 0.000 1.118 26 T CB 0.059 68.921 68.868 -0.010 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.614 109.402 108.800 -0.019 0.000 2.985 27 G HA2 0.491 4.450 3.960 -0.001 0.000 0.209 27 G HA3 0.491 4.450 3.960 -0.001 0.000 0.209 27 G C 0.440 175.326 174.900 -0.023 0.000 1.165 27 G CA 0.020 45.106 45.100 -0.022 0.000 0.776 27 G HN 0.811 nan 8.290 nan 0.000 0.541 28 A N 0.512 123.320 122.820 -0.020 0.000 2.260 28 A HA 0.524 4.844 4.320 -0.001 0.000 0.314 28 A C 0.692 178.268 177.584 -0.012 0.000 1.257 28 A CA -0.495 51.530 52.037 -0.020 0.000 0.871 28 A CB 0.812 19.801 19.000 -0.018 0.000 1.166 28 A HN 0.050 nan 8.150 nan 0.000 0.522 29 D N 1.186 121.580 120.400 -0.011 0.000 2.144 29 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 29 D C 0.201 176.503 176.300 0.003 0.000 0.978 29 D CA 1.472 55.471 54.000 -0.002 0.000 0.833 29 D CB 0.159 40.960 40.800 0.001 0.000 0.961 29 D HN 0.658 nan 8.370 nan 0.000 0.470 30 N N -0.251 118.451 118.700 0.003 0.000 2.328 30 N HA 0.217 4.957 4.740 -0.001 0.000 0.299 30 N C -0.679 174.836 175.510 0.008 0.000 1.179 30 N CA -0.314 52.743 53.050 0.011 0.000 0.793 30 N CB 1.590 40.088 38.487 0.019 0.000 1.366 30 N HN -0.261 nan 8.380 nan 0.000 0.493 31 T N 0.817 115.379 114.554 0.015 0.000 2.780 31 T HA 0.383 4.733 4.350 -0.001 0.000 0.294 31 T C -0.023 174.687 174.700 0.016 0.000 0.949 31 T CA -0.301 61.806 62.100 0.012 0.000 1.074 31 T CB 0.438 69.314 68.868 0.015 0.000 0.910 31 T HN 0.182 nan 8.240 nan 0.000 0.501 32 V N 5.406 125.324 119.914 0.007 0.000 2.525 32 V HA 0.502 4.622 4.120 -0.001 0.000 0.299 32 V C -0.644 175.449 176.094 -0.002 0.000 1.034 32 V CA -0.963 61.341 62.300 0.007 0.000 0.863 32 V CB 1.634 33.456 31.823 -0.000 0.000 0.999 32 V HN 0.698 nan 8.190 nan 0.000 0.423 33 I N 3.378 123.947 120.570 -0.003 0.000 2.569 33 I HA 0.425 4.594 4.170 -0.001 0.000 0.296 33 I C 0.623 176.728 176.117 -0.019 0.000 1.028 33 I CA -0.723 60.569 61.300 -0.015 0.000 1.082 33 I CB 2.133 40.117 38.000 -0.025 0.000 1.264 33 I HN 0.899 nan 8.210 nan 0.000 0.429 34 E N 4.866 125.052 120.200 -0.022 0.000 2.438 34 E HA 0.010 4.360 4.350 -0.001 0.000 0.261 34 E C -0.586 175.993 176.600 -0.034 0.000 1.103 34 E CA -0.452 55.933 56.400 -0.024 0.000 0.959 34 E CB 0.597 30.284 29.700 -0.022 0.000 0.958 34 E HN 0.335 nan 8.360 nan 0.000 0.447 35 E N 2.030 122.209 120.200 -0.035 0.000 2.558 35 E HA -0.014 4.335 4.350 -0.001 0.000 0.255 35 E C 0.172 176.741 176.600 -0.052 0.000 0.968 35 E CA 0.852 57.225 56.400 -0.045 0.000 0.939 35 E CB 0.111 29.786 29.700 -0.041 0.000 0.921 35 E HN 0.503 nan 8.360 nan 0.000 0.477 36 M N -0.985 118.573 119.600 -0.070 0.000 2.732 36 M HA 0.343 4.822 4.480 -0.001 0.000 0.272 36 M C -0.772 175.460 176.300 -0.113 0.000 1.203 36 M CA -0.994 54.257 55.300 -0.081 0.000 0.841 36 M CB 1.776 34.324 32.600 -0.087 0.000 1.685 36 M HN 0.178 nan 8.290 nan 0.000 0.492 37 S N 1.554 117.194 115.700 -0.099 0.000 2.565 37 S HA 0.825 5.294 4.470 -0.001 0.000 0.274 37 S C -0.613 173.866 174.600 -0.202 0.000 1.309 37 S CA -0.668 57.465 58.200 -0.111 0.000 1.043 37 S CB 0.875 64.048 63.200 -0.045 0.000 0.939 37 S HN 0.673 nan 8.310 nan 0.000 0.504 38 L N 2.146 123.168 121.223 -0.334 0.000 2.371 38 L HA 0.607 4.946 4.340 -0.001 0.000 0.262 38 L C -2.315 174.465 176.870 -0.151 0.000 1.006 38 L CA -2.361 52.236 54.840 -0.406 0.000 0.818 38 L CB 2.367 43.880 42.059 -0.909 0.000 1.354 38 L HN 0.541 nan 8.230 nan 0.000 0.415 39 P HA 0.472 nan 4.420 nan 0.000 0.276 39 P C -0.008 177.410 177.300 0.197 0.000 1.244 39 P CA 0.179 63.331 63.100 0.086 0.000 0.801 39 P CB 1.345 33.072 31.700 0.046 0.000 1.006 40 G N 0.841 109.768 108.800 0.212 0.000 2.627 40 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.214 40 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.214 40 G C -0.741 174.318 174.900 0.265 0.000 1.331 40 G CA -0.827 44.396 45.100 0.205 0.000 0.891 40 G HN 0.701 nan 8.290 nan 0.000 0.539 41 R N -0.203 120.389 120.500 0.154 0.000 2.560 41 R HA 0.608 4.947 4.340 -0.001 0.000 0.270 41 R C 0.338 176.659 176.300 0.034 0.000 1.074 41 R CA 0.392 56.513 56.100 0.034 0.000 1.140 41 R CB 0.744 31.018 30.300 -0.043 0.000 1.073 41 R HN 0.789 nan 8.270 nan 0.000 0.527 42 W N 0.332 121.492 121.300 -0.233 0.000 3.075 42 W HA 0.498 5.158 4.660 0.001 0.000 0.334 42 W C -1.644 174.729 176.519 -0.244 0.000 1.243 42 W CA -1.069 56.015 57.345 -0.434 0.000 1.170 42 W CB 0.867 29.732 29.460 -0.991 0.000 1.452 42 W HN 0.543 nan 8.180 nan 0.000 0.572 43 K N 1.168 121.643 120.400 0.124 0.000 2.477 43 K HA 0.643 4.963 4.320 -0.001 0.000 0.255 43 K C -2.963 173.823 176.600 0.310 0.000 0.952 43 K CA -1.826 54.495 56.287 0.057 0.000 0.826 43 K CB 2.732 35.210 32.500 -0.037 0.000 1.331 43 K HN 0.018 nan 8.250 nan 0.000 0.437 44 P HA 0.212 nan 4.420 nan 0.000 0.277 44 P C -1.374 176.003 177.300 0.128 0.000 1.240 44 P CA -0.346 62.905 63.100 0.252 0.000 0.798 44 P CB 1.144 32.990 31.700 0.243 0.000 0.979 45 K N 1.643 122.106 120.400 0.104 0.000 2.532 45 K HA 0.542 4.862 4.320 -0.001 0.000 0.265 45 K C -1.141 175.515 176.600 0.093 0.000 0.948 45 K CA -0.752 55.587 56.287 0.086 0.000 0.842 45 K CB 1.862 34.411 32.500 0.081 0.000 1.392 45 K HN 0.407 nan 8.250 nan 0.000 0.436 46 M N 4.940 124.608 119.600 0.114 0.000 2.294 46 M HA 0.469 4.948 4.480 -0.001 0.000 0.335 46 M C -0.475 175.991 176.300 0.277 0.000 1.079 46 M CA -0.952 54.460 55.300 0.187 0.000 0.982 46 M CB 1.380 34.062 32.600 0.137 0.000 1.651 46 M HN 0.531 nan 8.290 nan 0.000 0.437 47 I N -0.561 120.160 120.570 0.252 0.000 2.689 47 I HA 1.020 5.190 4.170 -0.001 0.000 0.299 47 I C -0.436 175.560 176.117 -0.202 0.000 1.059 47 I CA -0.777 60.580 61.300 0.095 0.000 1.055 47 I CB 2.276 40.286 38.000 0.016 0.000 1.243 47 I HN 0.660 nan 8.210 nan 0.000 0.425 48 G N 2.040 110.433 108.800 -0.678 0.000 2.524 48 G HA2 0.806 4.765 3.960 -0.001 0.000 0.310 48 G HA3 0.806 4.765 3.960 -0.001 0.000 0.310 48 G C -0.824 173.708 174.900 -0.614 0.000 1.279 48 G CA -0.564 43.736 45.100 -1.334 0.000 0.974 48 G HN 1.130 nan 8.290 nan 0.000 0.484 49 G N -0.415 108.116 108.800 -0.449 0.000 2.753 49 G HA2 0.403 4.363 3.960 -0.001 0.000 0.303 49 G HA3 0.403 4.363 3.960 -0.001 0.000 0.303 49 G C 0.765 175.568 174.900 -0.161 0.000 1.242 49 G CA -0.507 44.454 45.100 -0.230 0.000 0.810 49 G HN 0.544 nan 8.290 nan 0.000 0.515 50 I N 0.643 121.154 120.570 -0.099 0.000 2.194 50 I HA -0.101 4.068 4.170 -0.001 0.000 0.246 50 I C 2.414 178.501 176.117 -0.049 0.000 1.093 50 I CA 1.982 63.244 61.300 -0.063 0.000 1.355 50 I CB 0.097 38.071 38.000 -0.043 0.000 1.046 50 I HN 0.500 nan 8.210 nan 0.000 0.413 51 G N -0.427 108.345 108.800 -0.047 0.000 3.284 51 G HA2 0.475 4.435 3.960 -0.001 0.000 0.236 51 G HA3 0.475 4.435 3.960 -0.001 0.000 0.236 51 G C 0.503 175.406 174.900 0.004 0.000 1.158 51 G CA 0.439 45.529 45.100 -0.016 0.000 0.774 51 G HN 0.659 nan 8.290 nan 0.000 0.545 52 G N -0.510 108.279 108.800 -0.019 0.000 2.384 52 G HA2 0.019 3.978 3.960 -0.001 0.000 0.204 52 G HA3 0.019 3.978 3.960 -0.001 0.000 0.204 52 G C -0.822 174.050 174.900 -0.047 0.000 1.237 52 G CA -0.975 44.162 45.100 0.062 0.000 1.060 52 G HN 0.233 nan 8.290 nan 0.000 0.514 53 F N 0.826 120.777 119.950 0.003 0.000 2.470 53 F HA 0.809 5.336 4.527 -0.001 0.000 0.329 53 F C 1.060 176.862 175.800 0.003 0.000 1.072 53 F CA -0.364 57.638 58.000 0.004 0.000 0.989 53 F CB 1.759 40.762 39.000 0.005 0.000 1.193 53 F HN 0.651 nan 8.300 nan 0.000 0.481 54 I N -0.673 119.999 120.570 0.170 0.000 2.785 54 I HA 0.549 4.719 4.170 -0.001 0.000 0.302 54 I C -1.004 175.181 176.117 0.115 0.000 1.069 54 I CA -1.102 60.262 61.300 0.106 0.000 1.045 54 I CB 2.147 40.173 38.000 0.045 0.000 1.236 54 I HN 0.455 nan 8.210 nan 0.000 0.429 55 K N 4.467 124.913 120.400 0.077 0.000 2.234 55 K HA 0.621 4.940 4.320 -0.001 0.000 0.282 55 K C -0.811 175.807 176.600 0.030 0.000 1.039 55 K CA -0.519 55.804 56.287 0.060 0.000 0.928 55 K CB 1.401 33.928 32.500 0.045 0.000 1.039 55 K HN 0.682 nan 8.250 nan 0.000 0.470 56 V N 0.828 120.760 119.914 0.030 0.000 3.102 56 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 56 V C -0.914 175.167 176.094 -0.022 0.000 1.135 56 V CA -1.280 61.021 62.300 0.001 0.000 1.022 56 V CB 1.770 33.608 31.823 0.026 0.000 1.056 56 V HN 0.764 nan 8.190 nan 0.000 0.436 57 R N 1.552 121.995 120.500 -0.096 0.000 2.265 57 R HA 0.468 4.808 4.340 -0.001 0.000 0.319 57 R C -0.598 175.679 176.300 -0.038 0.000 1.006 57 R CA -0.426 55.563 56.100 -0.184 0.000 0.880 57 R CB 1.670 31.585 30.300 -0.642 0.000 1.077 57 R HN 0.884 nan 8.270 nan 0.000 0.454 58 Q N 3.560 123.369 119.800 0.015 0.000 2.360 58 Q HA 0.186 4.525 4.340 -0.001 0.000 0.254 58 Q C -1.436 174.562 176.000 -0.003 0.000 0.975 58 Q CA -0.437 55.401 55.803 0.058 0.000 0.912 58 Q CB 0.668 29.451 28.738 0.074 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.452 59 Y N 2.484 122.856 120.300 0.119 0.000 2.331 59 Y HA 0.297 4.846 4.550 -0.001 0.000 0.338 59 Y C -0.055 175.893 175.900 0.080 0.000 0.992 59 Y CA -0.688 57.484 58.100 0.120 0.000 1.121 59 Y CB 1.328 39.842 38.460 0.089 0.000 1.184 59 Y HN 0.571 nan 8.280 nan 0.000 0.469 60 D N 2.128 122.647 120.400 0.198 0.000 2.277 60 D HA 0.193 4.832 4.640 -0.001 0.000 0.250 60 D C -0.409 175.960 176.300 0.116 0.000 1.032 60 D CA -0.409 53.666 54.000 0.126 0.000 0.947 60 D CB 1.208 42.058 40.800 0.083 0.000 1.159 60 D HN 0.572 nan 8.370 nan 0.000 0.460 61 Q N -0.109 119.740 119.800 0.081 0.000 2.452 61 Q HA -0.161 4.178 4.340 -0.001 0.000 0.318 61 Q C -0.606 175.431 176.000 0.062 0.000 1.386 61 Q CA 0.372 56.212 55.803 0.062 0.000 0.872 61 Q CB -0.931 27.840 28.738 0.054 0.000 1.151 61 Q HN 0.339 nan 8.270 nan 0.000 0.417 62 I N 1.173 121.779 120.570 0.060 0.000 2.359 62 I HA 0.370 4.539 4.170 -0.001 0.000 0.294 62 I C 0.830 176.961 176.117 0.024 0.000 0.987 62 I CA -0.711 60.612 61.300 0.038 0.000 1.225 62 I CB 1.168 39.186 38.000 0.030 0.000 1.366 62 I HN 0.189 nan 8.210 nan 0.000 0.466 63 I N 6.764 127.342 120.570 0.014 0.000 2.395 63 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 63 I C 0.057 176.178 176.117 0.006 0.000 1.023 63 I CA -0.106 61.202 61.300 0.012 0.000 1.350 63 I CB 0.894 38.901 38.000 0.011 0.000 1.409 63 I HN 0.316 nan 8.210 nan 0.000 0.507 64 I N 5.496 126.073 120.570 0.012 0.000 2.619 64 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 64 I C -0.383 175.746 176.117 0.020 0.000 1.100 64 I CA -0.654 60.652 61.300 0.009 0.000 1.043 64 I CB 2.345 40.350 38.000 0.008 0.000 1.239 64 I HN 0.591 nan 8.210 nan 0.000 0.420 65 E N 6.853 127.065 120.200 0.019 0.000 2.134 65 E HA 0.524 4.873 4.350 -0.001 0.000 0.278 65 E C -1.385 175.239 176.600 0.040 0.000 0.959 65 E CA -0.509 55.910 56.400 0.031 0.000 0.783 65 E CB 1.224 30.935 29.700 0.018 0.000 1.095 65 E HN 0.467 nan 8.360 nan 0.000 0.399 66 I N 3.972 124.583 120.570 0.068 0.000 2.411 66 I HA 0.287 4.456 4.170 -0.001 0.000 0.284 66 I C 0.339 176.523 176.117 0.112 0.000 1.012 66 I CA -0.557 60.780 61.300 0.062 0.000 1.119 66 I CB 1.687 39.708 38.000 0.036 0.000 1.261 66 I HN 0.786 nan 8.210 nan 0.000 0.448 67 A N 4.889 127.761 122.820 0.086 0.000 2.596 67 A HA -0.111 4.208 4.320 -0.001 0.000 0.300 67 A C 1.497 179.185 177.584 0.175 0.000 1.495 67 A CA 1.082 53.187 52.037 0.113 0.000 0.769 67 A CB -1.758 17.306 19.000 0.107 0.000 1.047 67 A HN 1.801 nan 8.150 nan 0.000 0.436 68 G N -2.305 106.550 108.800 0.092 0.000 2.176 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.253 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.253 68 G C -0.151 174.689 174.900 -0.100 0.000 0.979 68 G CA 0.879 45.974 45.100 -0.008 0.000 0.641 68 G HN 1.736 nan 8.290 nan 0.000 0.530 69 H N 0.499 119.569 119.070 0.001 0.000 2.511 69 H HA 0.581 5.137 4.556 -0.001 0.000 0.328 69 H C 0.294 175.623 175.328 0.001 0.000 1.044 69 H CA -0.557 55.492 56.048 0.001 0.000 1.212 69 H CB 1.181 30.944 29.762 0.002 0.000 1.428 69 H HN 0.052 nan 8.280 nan 0.000 0.483 70 K N 1.984 122.435 120.400 0.084 0.000 2.185 70 K HA 0.734 5.054 4.320 -0.001 0.000 0.271 70 K C -0.430 176.205 176.600 0.059 0.000 1.013 70 K CA -0.450 55.870 56.287 0.055 0.000 0.943 70 K CB 1.464 33.979 32.500 0.026 0.000 0.998 70 K HN 0.743 nan 8.250 nan 0.000 0.468 71 A N 2.984 125.830 122.820 0.043 0.000 2.594 71 A HA 0.699 5.019 4.320 -0.001 0.000 0.291 71 A C -1.528 176.073 177.584 0.027 0.000 1.105 71 A CA -0.760 51.298 52.037 0.035 0.000 0.694 71 A CB 1.333 20.352 19.000 0.032 0.000 1.291 71 A HN 0.725 nan 8.150 nan 0.000 0.410 72 I N -0.032 120.554 120.570 0.026 0.000 2.647 72 I HA 0.783 4.952 4.170 -0.001 0.000 0.295 72 I C 0.120 176.254 176.117 0.028 0.000 1.078 72 I CA 0.193 61.509 61.300 0.026 0.000 1.048 72 I CB 2.244 40.259 38.000 0.026 0.000 1.239 72 I HN 1.278 nan 8.210 nan 0.000 0.421 73 G N 3.327 112.147 108.800 0.034 0.000 2.341 73 G HA2 0.236 4.196 3.960 -0.001 0.000 0.299 73 G HA3 0.236 4.196 3.960 -0.001 0.000 0.299 73 G C -1.394 173.537 174.900 0.052 0.000 1.274 73 G CA -0.579 44.544 45.100 0.038 0.000 0.853 73 G HN 0.465 nan 8.290 nan 0.000 0.493 74 T N 0.238 114.826 114.554 0.056 0.000 2.869 74 T HA 0.523 4.873 4.350 -0.001 0.000 0.295 74 T C -0.177 174.569 174.700 0.076 0.000 0.987 74 T CA 0.028 62.174 62.100 0.077 0.000 1.109 74 T CB 1.293 70.201 68.868 0.068 0.000 0.932 74 T HN 0.599 nan 8.240 nan 0.000 0.518 75 V N 4.954 124.933 119.914 0.108 0.000 2.531 75 V HA 0.420 4.540 4.120 -0.001 0.000 0.301 75 V C -0.212 175.969 176.094 0.146 0.000 1.034 75 V CA -0.907 61.450 62.300 0.094 0.000 0.865 75 V CB 1.666 33.523 31.823 0.056 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.989 126.272 121.223 0.099 0.000 2.312 76 L HA 0.666 5.006 4.340 -0.001 0.000 0.281 76 L C -0.599 176.319 176.870 0.081 0.000 1.070 76 L CA -0.693 54.207 54.840 0.100 0.000 0.805 76 L CB 1.656 43.752 42.059 0.061 0.000 1.174 76 L HN 0.334 nan 8.230 nan 0.000 0.434 77 V N 2.197 122.167 119.914 0.093 0.000 2.487 77 V HA 0.931 5.050 4.120 -0.001 0.000 0.298 77 V C 0.341 176.434 176.094 -0.002 0.000 1.028 77 V CA -0.215 62.110 62.300 0.042 0.000 0.860 77 V CB 1.361 33.225 31.823 0.069 0.000 0.991 77 V HN 1.027 nan 8.190 nan 0.000 0.427 78 G N 5.262 114.053 108.800 -0.015 0.000 2.341 78 G HA2 0.425 4.384 3.960 -0.001 0.000 0.299 78 G HA3 0.425 4.384 3.960 -0.001 0.000 0.299 78 G C -3.167 171.723 174.900 -0.017 0.000 1.274 78 G CA -0.481 44.605 45.100 -0.024 0.000 0.853 78 G HN 0.382 nan 8.290 nan 0.000 0.493 79 P HA 0.203 nan 4.420 nan 0.000 0.218 79 P C 0.258 177.553 177.300 -0.008 0.000 1.793 79 P CA 0.188 63.282 63.100 -0.010 0.000 0.941 79 P CB -0.044 31.653 31.700 -0.006 0.000 1.919 80 T N 2.160 116.707 114.554 -0.011 0.000 2.907 80 T HA 0.202 4.552 4.350 -0.001 0.000 0.298 80 T C -1.203 173.490 174.700 -0.012 0.000 1.017 80 T CA -1.622 60.470 62.100 -0.013 0.000 1.118 80 T CB 0.472 69.332 68.868 -0.013 0.000 0.948 80 T HN 0.058 nan 8.240 nan 0.000 0.531 81 P HA 0.132 nan 4.420 nan 0.000 0.226 81 P C 0.051 177.344 177.300 -0.011 0.000 1.153 81 P CA 0.357 63.450 63.100 -0.011 0.000 0.777 81 P CB 0.228 31.921 31.700 -0.011 0.000 0.794 82 V N -0.088 119.819 119.914 -0.012 0.000 3.012 82 V HA 0.335 4.455 4.120 -0.001 0.000 0.307 82 V C -1.307 174.779 176.094 -0.012 0.000 1.166 82 V CA -1.103 61.190 62.300 -0.011 0.000 0.974 82 V CB 2.286 34.102 31.823 -0.011 0.000 1.040 82 V HN -0.199 nan 8.190 nan 0.000 0.428 83 N N 5.036 123.729 118.700 -0.011 0.000 2.497 83 N HA 0.438 5.178 4.740 -0.001 0.000 0.268 83 N C -0.764 174.740 175.510 -0.010 0.000 1.171 83 N CA 0.315 53.358 53.050 -0.011 0.000 0.948 83 N CB 1.053 39.533 38.487 -0.011 0.000 1.069 83 N HN 0.558 nan 8.380 nan 0.000 0.460 84 I N 3.085 123.649 120.570 -0.010 0.000 2.418 84 I HA 0.267 4.437 4.170 -0.001 0.000 0.287 84 I C -0.266 175.847 176.117 -0.007 0.000 1.008 84 I CA -0.716 60.578 61.300 -0.010 0.000 1.104 84 I CB 1.661 39.653 38.000 -0.013 0.000 1.264 84 I HN 0.170 nan 8.210 nan 0.000 0.438 85 I N 5.687 126.253 120.570 -0.007 0.000 2.301 85 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 85 I C 0.920 177.032 176.117 -0.008 0.000 1.046 85 I CA 0.129 61.426 61.300 -0.006 0.000 1.282 85 I CB 0.376 38.372 38.000 -0.007 0.000 1.409 85 I HN 0.615 nan 8.210 nan 0.000 0.484 86 G N 5.837 114.635 108.800 -0.004 0.000 2.557 86 G HA2 0.372 4.332 3.960 -0.001 0.000 0.302 86 G HA3 0.372 4.332 3.960 -0.001 0.000 0.302 86 G C 0.896 175.793 174.900 -0.004 0.000 1.311 86 G CA -0.540 44.557 45.100 -0.005 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.124 120.622 120.500 -0.004 0.000 2.120 87 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 87 R C 2.376 178.676 176.300 0.000 0.000 1.123 87 R CA 1.403 57.501 56.100 -0.003 0.000 0.975 87 R CB -0.168 30.131 30.300 -0.002 0.000 0.866 87 R HN 0.709 nan 8.270 nan 0.000 0.446 88 N N 1.192 119.895 118.700 0.005 0.000 2.272 88 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 88 N C 1.476 176.992 175.510 0.009 0.000 1.014 88 N CA 1.430 54.486 53.050 0.010 0.000 0.870 88 N CB -0.171 38.325 38.487 0.016 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.330 120.897 121.223 0.006 0.000 2.500 89 L HA 0.231 4.570 4.340 -0.001 0.000 0.219 89 L C 2.373 179.239 176.870 -0.006 0.000 1.057 89 L CA -0.033 54.810 54.840 0.005 0.000 0.854 89 L CB -0.116 41.948 42.059 0.007 0.000 1.078 89 L HN -0.038 nan 8.230 nan 0.000 0.480 90 L N 0.296 121.512 121.223 -0.012 0.000 2.079 90 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 90 L C 2.825 179.680 176.870 -0.026 0.000 1.081 90 L CA 1.976 56.801 54.840 -0.025 0.000 0.752 90 L CB -1.070 40.975 42.059 -0.023 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.541 111.005 114.554 -0.014 0.000 2.788 91 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 91 T C 1.824 176.518 174.700 -0.010 0.000 1.044 91 T CA 0.851 62.945 62.100 -0.011 0.000 1.139 91 T CB -0.240 68.625 68.868 -0.004 0.000 0.867 91 T HN 0.258 nan 8.240 nan 0.000 0.454 92 Q N 1.310 121.107 119.800 -0.004 0.000 2.297 92 Q HA 0.136 4.475 4.340 -0.001 0.000 0.204 92 Q C 2.377 178.381 176.000 0.006 0.000 0.962 92 Q CA 0.984 56.790 55.803 0.006 0.000 0.879 92 Q CB -0.420 28.326 28.738 0.014 0.000 0.947 92 Q HN 0.903 nan 8.270 nan 0.000 0.462 93 I N -4.075 116.482 120.570 -0.022 0.000 3.875 93 I HA 0.372 4.542 4.170 -0.001 0.000 0.329 93 I C 0.762 176.822 176.117 -0.096 0.000 1.295 93 I CA 0.501 61.764 61.300 -0.062 0.000 1.129 93 I CB -0.116 37.794 38.000 -0.150 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 1.881 110.651 108.800 -0.051 0.000 2.198 94 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 94 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 94 G C 0.318 175.183 174.900 -0.058 0.000 1.042 94 G CA 0.052 45.127 45.100 -0.042 0.000 0.791 94 G HN 0.942 nan 8.290 nan 0.000 0.502 95 A N 0.215 122.995 122.820 -0.066 0.000 2.401 95 A HA 0.811 5.131 4.320 -0.001 0.000 0.259 95 A C 0.805 178.367 177.584 -0.036 0.000 1.103 95 A CA 1.036 53.036 52.037 -0.061 0.000 0.789 95 A CB 0.506 19.468 19.000 -0.063 0.000 1.035 95 A HN 1.855 nan 8.150 nan 0.000 0.491 96 T N 0.260 114.796 114.554 -0.030 0.000 2.906 96 T HA 0.660 5.009 4.350 -0.001 0.000 0.295 96 T C -0.527 174.169 174.700 -0.006 0.000 1.075 96 T CA -0.716 61.373 62.100 -0.018 0.000 1.005 96 T CB 0.910 69.763 68.868 -0.025 0.000 1.136 96 T HN 0.415 nan 8.240 nan 0.000 0.498 97 L N 2.479 123.711 121.223 0.015 0.000 2.275 97 L HA 0.508 4.847 4.340 -0.001 0.000 0.288 97 L C 0.152 177.058 176.870 0.060 0.000 1.046 97 L CA -0.703 54.171 54.840 0.057 0.000 0.805 97 L CB 0.804 42.931 42.059 0.113 0.000 1.193 97 L HN 0.684 nan 8.230 nan 0.000 0.426 98 N N 4.448 123.197 118.700 0.082 0.000 2.295 98 N HA 0.672 5.411 4.740 -0.001 0.000 0.293 98 N C -1.189 174.404 175.510 0.139 0.000 1.040 98 N CA -0.324 52.731 53.050 0.009 0.000 0.840 98 N CB 2.742 41.218 38.487 -0.018 0.000 1.468 98 N HN 0.391 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574