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 3oxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.913 120.718 119.800 0.009 0.000 2.331 2 Q HA 0.725 5.064 4.340 -0.001 0.000 0.267 2 Q C -1.325 174.680 176.000 0.008 0.000 1.006 2 Q CA -0.612 55.194 55.803 0.005 0.000 0.818 2 Q CB 1.157 29.903 28.738 0.012 0.000 1.276 2 Q HN 0.402 nan 8.270 nan 0.000 0.450 3 I N 3.736 124.305 120.570 -0.003 0.000 2.389 3 I HA 0.282 4.452 4.170 -0.001 0.000 0.288 3 I C 0.455 176.560 176.117 -0.019 0.000 0.999 3 I CA -0.787 60.512 61.300 -0.001 0.000 1.129 3 I CB 1.861 39.857 38.000 -0.008 0.000 1.288 3 I HN 0.710 nan 8.210 nan 0.000 0.444 4 T N 3.551 118.099 114.554 -0.010 0.000 2.788 4 T HA 0.448 4.797 4.350 -0.001 0.000 0.287 4 T C 0.453 175.077 174.700 -0.126 0.000 1.007 4 T CA -0.490 61.559 62.100 -0.084 0.000 1.005 4 T CB 1.278 70.133 68.868 -0.021 0.000 1.012 4 T HN 0.506 nan 8.240 nan 0.000 0.530 5 L N -0.212 120.828 121.223 -0.305 0.000 3.014 5 L HA 0.324 4.663 4.340 -0.001 0.000 0.263 5 L C 1.220 177.966 176.870 -0.206 0.000 1.207 5 L CA -0.584 54.118 54.840 -0.229 0.000 1.017 5 L CB -0.169 41.747 42.059 -0.238 0.000 1.360 5 L HN 0.779 nan 8.230 nan 0.000 0.560 6 W N 1.304 122.598 121.300 -0.009 0.000 2.342 6 W HA -0.099 4.559 4.660 -0.003 0.000 0.297 6 W C 1.035 177.548 176.519 -0.010 0.000 1.213 6 W CA 0.529 57.869 57.345 -0.009 0.000 1.251 6 W CB 0.070 29.526 29.460 -0.007 0.000 1.136 6 W HN 0.013 nan 8.180 nan 0.000 0.526 7 K N -0.006 120.510 120.400 0.193 0.000 2.350 7 K HA 0.417 4.736 4.320 -0.001 0.000 0.241 7 K C -0.184 176.446 176.600 0.051 0.000 0.994 7 K CA -1.191 55.160 56.287 0.107 0.000 0.839 7 K CB 1.435 33.994 32.500 0.098 0.000 1.244 7 K HN -0.318 nan 8.250 nan 0.000 0.443 8 R N 2.154 122.673 120.500 0.032 0.000 2.537 8 R HA 0.003 4.342 4.340 -0.001 0.000 0.281 8 R C -1.968 174.338 176.300 0.010 0.000 0.988 8 R CA -0.835 55.273 56.100 0.012 0.000 1.077 8 R CB -0.172 30.133 30.300 0.008 0.000 0.932 8 R HN 0.321 nan 8.270 nan 0.000 0.409 9 P HA 0.100 nan 4.420 nan 0.000 0.238 9 P C -0.733 176.566 177.300 -0.002 0.000 1.794 9 P CA 0.111 63.209 63.100 -0.003 0.000 1.088 9 P CB 0.185 31.875 31.700 -0.016 0.000 1.923 10 L N 3.357 124.583 121.223 0.005 0.000 2.312 10 L HA 0.532 4.872 4.340 -0.001 0.000 0.281 10 L C 0.859 177.732 176.870 0.006 0.000 1.070 10 L CA -0.819 54.023 54.840 0.004 0.000 0.805 10 L CB 1.629 43.692 42.059 0.006 0.000 1.174 10 L HN 0.132 nan 8.230 nan 0.000 0.434 11 V N -0.835 119.082 119.914 0.004 0.000 3.130 11 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 11 V C -0.096 176.003 176.094 0.008 0.000 1.158 11 V CA -0.685 61.619 62.300 0.008 0.000 1.029 11 V CB 1.900 33.727 31.823 0.008 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 4.131 118.692 114.554 0.012 0.000 2.832 12 T HA 0.637 4.986 4.350 -0.001 0.000 0.296 12 T C 0.037 174.745 174.700 0.012 0.000 0.968 12 T CA 0.264 62.370 62.100 0.010 0.000 1.107 12 T CB 0.359 69.233 68.868 0.011 0.000 0.916 12 T HN 0.969 nan 8.240 nan 0.000 0.517 13 I N -0.304 120.270 120.570 0.007 0.000 2.846 13 I HA 0.772 4.941 4.170 -0.001 0.000 0.307 13 I C -0.647 175.470 176.117 0.001 0.000 1.053 13 I CA -1.294 60.010 61.300 0.007 0.000 1.050 13 I CB 2.201 40.202 38.000 0.002 0.000 1.239 13 I HN 0.363 nan 8.210 nan 0.000 0.439 14 K N 5.138 125.539 120.400 0.001 0.000 2.413 14 K HA 0.691 5.010 4.320 -0.001 0.000 0.257 14 K C -1.831 174.763 176.600 -0.010 0.000 0.946 14 K CA -0.690 55.594 56.287 -0.005 0.000 0.823 14 K CB 2.033 34.532 32.500 -0.002 0.000 1.109 14 K HN 0.832 nan 8.250 nan 0.000 0.427 15 I N 2.680 123.237 120.570 -0.021 0.000 2.644 15 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 15 I C 0.337 176.428 176.117 -0.044 0.000 1.180 15 I CA 0.025 61.305 61.300 -0.032 0.000 1.040 15 I CB 1.820 39.797 38.000 -0.039 0.000 1.255 15 I HN 0.887 nan 8.210 nan 0.000 0.422 16 G N 4.580 113.349 108.800 -0.050 0.000 2.258 16 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.274 16 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.274 16 G C 1.039 175.916 174.900 -0.038 0.000 1.021 16 G CA 0.577 45.643 45.100 -0.056 0.000 0.798 16 G HN 2.120 nan 8.290 nan 0.000 0.507 17 G N -2.188 106.595 108.800 -0.027 0.000 2.159 17 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.256 17 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.256 17 G C 0.088 174.976 174.900 -0.019 0.000 0.977 17 G CA 1.048 46.136 45.100 -0.020 0.000 0.652 17 G HN 1.216 nan 8.290 nan 0.000 0.531 18 Q N -0.604 119.183 119.800 -0.022 0.000 2.365 18 Q HA 0.674 5.014 4.340 -0.001 0.000 0.269 18 Q C -0.005 175.985 176.000 -0.016 0.000 1.061 18 Q CA -0.874 54.917 55.803 -0.020 0.000 0.816 18 Q CB 2.085 30.808 28.738 -0.026 0.000 1.325 18 Q HN 0.290 nan 8.270 nan 0.000 0.446 19 L N 2.402 123.618 121.223 -0.012 0.000 2.326 19 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 19 L C -0.145 176.719 176.870 -0.010 0.000 1.092 19 L CA -0.074 54.761 54.840 -0.009 0.000 0.810 19 L CB 0.530 42.586 42.059 -0.005 0.000 1.153 19 L HN 0.452 nan 8.230 nan 0.000 0.439 20 K N 2.024 122.419 120.400 -0.009 0.000 2.509 20 K HA 0.459 4.778 4.320 -0.001 0.000 0.266 20 K C -1.288 175.309 176.600 -0.005 0.000 0.987 20 K CA -0.936 55.346 56.287 -0.009 0.000 0.868 20 K CB 2.567 35.058 32.500 -0.014 0.000 1.421 20 K HN 0.384 nan 8.250 nan 0.000 0.444 21 E N 0.547 120.744 120.200 -0.005 0.000 2.216 21 E HA 0.570 4.920 4.350 -0.001 0.000 0.279 21 E C -1.520 175.077 176.600 -0.004 0.000 0.997 21 E CA -0.466 55.932 56.400 -0.002 0.000 0.817 21 E CB 1.451 31.150 29.700 -0.001 0.000 1.096 21 E HN 0.598 nan 8.360 nan 0.000 0.393 22 A N 3.475 126.293 122.820 -0.003 0.000 2.539 22 A HA 0.537 4.856 4.320 -0.001 0.000 0.296 22 A C -1.790 175.791 177.584 -0.005 0.000 1.073 22 A CA -0.780 51.254 52.037 -0.005 0.000 0.700 22 A CB 1.160 20.157 19.000 -0.006 0.000 1.296 22 A HN 0.563 nan 8.150 nan 0.000 0.405 23 L N 1.633 122.852 121.223 -0.008 0.000 2.265 23 L HA 0.522 4.862 4.340 -0.001 0.000 0.288 23 L C -0.725 176.137 176.870 -0.012 0.000 1.058 23 L CA -0.189 54.646 54.840 -0.009 0.000 0.809 23 L CB 0.547 42.599 42.059 -0.011 0.000 1.179 23 L HN 0.573 nan 8.230 nan 0.000 0.429 24 L N 5.206 126.421 121.223 -0.015 0.000 2.407 24 L HA 0.254 4.593 4.340 -0.001 0.000 0.282 24 L C -0.373 176.484 176.870 -0.020 0.000 1.110 24 L CA 0.001 54.829 54.840 -0.019 0.000 0.863 24 L CB 0.171 42.216 42.059 -0.023 0.000 1.207 24 L HN 0.592 nan 8.230 nan 0.000 0.454 25 D N 1.996 122.385 120.400 -0.019 0.000 2.438 25 D HA 0.096 4.735 4.640 -0.001 0.000 0.257 25 D C 1.258 177.547 176.300 -0.018 0.000 1.148 25 D CA -0.353 53.635 54.000 -0.020 0.000 0.902 25 D CB 1.341 42.130 40.800 -0.019 0.000 1.062 25 D HN 0.577 nan 8.370 nan 0.000 0.518 26 T N -0.438 114.105 114.554 -0.019 0.000 2.962 26 T HA -0.021 4.328 4.350 -0.001 0.000 0.270 26 T C 1.740 176.432 174.700 -0.014 0.000 1.088 26 T CA 0.823 62.915 62.100 -0.014 0.000 1.127 26 T CB 0.022 68.883 68.868 -0.011 0.000 0.883 26 T HN 0.281 nan 8.240 nan 0.000 0.493 27 G N 0.707 109.495 108.800 -0.019 0.000 2.920 27 G HA2 0.482 4.441 3.960 -0.001 0.000 0.208 27 G HA3 0.482 4.441 3.960 -0.001 0.000 0.208 27 G C 0.457 175.344 174.900 -0.022 0.000 1.159 27 G CA 0.043 45.130 45.100 -0.021 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.409 123.217 122.820 -0.019 0.000 2.276 28 A HA 0.531 4.850 4.320 -0.001 0.000 0.316 28 A C 0.662 178.240 177.584 -0.011 0.000 1.229 28 A CA -0.475 51.551 52.037 -0.019 0.000 0.851 28 A CB 0.847 19.836 19.000 -0.018 0.000 1.165 28 A HN 0.042 nan 8.150 nan 0.000 0.513 29 D N 0.859 121.254 120.400 -0.009 0.000 2.144 29 D HA -0.036 4.604 4.640 -0.001 0.000 0.200 29 D C 0.002 176.304 176.300 0.005 0.000 0.978 29 D CA 1.518 55.518 54.000 -0.001 0.000 0.833 29 D CB 0.238 41.040 40.800 0.003 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.652 119.750 120.400 0.004 0.000 2.374 30 D HA 0.277 4.917 4.640 -0.001 0.000 0.239 30 D C -0.348 175.957 176.300 0.009 0.000 0.991 30 D CA -0.312 53.696 54.000 0.013 0.000 0.960 30 D CB 1.582 42.393 40.800 0.019 0.000 1.284 30 D HN -0.270 nan 8.370 nan 0.000 0.512 31 T N 0.547 115.111 114.554 0.016 0.000 2.749 31 T HA 0.444 4.794 4.350 -0.001 0.000 0.287 31 T C -0.227 174.483 174.700 0.018 0.000 0.970 31 T CA -0.503 61.605 62.100 0.014 0.000 0.980 31 T CB 0.885 69.763 68.868 0.016 0.000 0.924 31 T HN 0.031 nan 8.240 nan 0.000 0.456 32 V N 5.600 125.519 119.914 0.008 0.000 2.443 32 V HA 0.495 4.614 4.120 -0.001 0.000 0.293 32 V C -0.519 175.574 176.094 -0.001 0.000 1.021 32 V CA -0.928 61.376 62.300 0.008 0.000 0.848 32 V CB 1.420 33.243 31.823 0.001 0.000 0.998 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 I N 2.833 123.402 120.570 -0.002 0.000 2.493 33 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 33 I C 0.643 176.747 176.117 -0.021 0.000 0.998 33 I CA -0.734 60.556 61.300 -0.015 0.000 1.137 33 I CB 1.959 39.944 38.000 -0.025 0.000 1.310 33 I HN 0.681 nan 8.210 nan 0.000 0.445 34 E N 2.468 122.654 120.200 -0.024 0.000 2.437 34 E HA -0.076 4.273 4.350 -0.001 0.000 0.263 34 E C -0.060 176.519 176.600 -0.036 0.000 1.030 34 E CA -0.066 56.319 56.400 -0.026 0.000 0.934 34 E CB 0.508 30.195 29.700 -0.023 0.000 0.943 34 E HN 0.366 nan 8.360 nan 0.000 0.444 35 E N 3.031 123.209 120.200 -0.036 0.000 2.820 35 E HA -0.102 4.247 4.350 -0.001 0.000 0.251 35 E C -0.737 175.832 176.600 -0.052 0.000 0.944 35 E CA 0.972 57.344 56.400 -0.047 0.000 0.955 35 E CB -0.024 29.651 29.700 -0.042 0.000 0.904 35 E HN 0.420 nan 8.360 nan 0.000 0.513 36 M N 1.634 121.192 119.600 -0.069 0.000 2.534 36 M HA 0.397 4.876 4.480 -0.001 0.000 0.280 36 M C -0.934 175.309 176.300 -0.095 0.000 1.217 36 M CA -0.768 54.486 55.300 -0.076 0.000 0.893 36 M CB 1.942 34.493 32.600 -0.082 0.000 1.730 36 M HN 0.046 nan 8.290 nan 0.000 0.483 37 S N 2.405 118.059 115.700 -0.077 0.000 3.983 37 S HA 0.326 4.796 4.470 -0.001 0.000 0.194 37 S C -0.200 174.349 174.600 -0.085 0.000 1.464 37 S CA -0.514 57.650 58.200 -0.060 0.000 1.021 37 S CB -0.922 62.260 63.200 -0.029 0.000 1.424 37 S HN 0.448 nan 8.310 nan 0.000 0.473 38 L N 4.158 125.274 121.223 -0.179 0.000 2.453 38 L HA 0.317 4.656 4.340 -0.001 0.000 0.272 38 L C -1.704 175.102 176.870 -0.107 0.000 1.182 38 L CA -1.555 53.123 54.840 -0.270 0.000 0.858 38 L CB -0.317 41.324 42.059 -0.696 0.000 1.120 38 L HN 0.223 nan 8.230 nan 0.000 0.474 39 P HA 0.541 nan 4.420 nan 0.000 0.276 39 P C -0.102 177.318 177.300 0.199 0.000 1.244 39 P CA -0.067 63.084 63.100 0.086 0.000 0.801 39 P CB 1.034 32.763 31.700 0.048 0.000 1.006 40 G N 0.762 109.703 108.800 0.235 0.000 2.660 40 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.247 40 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.247 40 G C -0.764 174.331 174.900 0.324 0.000 1.328 40 G CA -0.896 44.350 45.100 0.243 0.000 0.884 40 G HN 0.680 nan 8.290 nan 0.000 0.531 41 R N -0.031 120.579 120.500 0.182 0.000 2.539 41 R HA 0.495 4.835 4.340 -0.001 0.000 0.275 41 R C 0.296 176.607 176.300 0.018 0.000 1.077 41 R CA 0.658 56.781 56.100 0.038 0.000 1.097 41 R CB 0.713 30.986 30.300 -0.045 0.000 1.018 41 R HN 0.782 nan 8.270 nan 0.000 0.483 42 W N 0.723 121.872 121.300 -0.252 0.000 3.075 42 W HA 0.535 5.195 4.660 0.001 0.000 0.334 42 W C -1.569 174.803 176.519 -0.246 0.000 1.243 42 W CA -1.020 56.049 57.345 -0.460 0.000 1.170 42 W CB 0.976 29.865 29.460 -0.951 0.000 1.452 42 W HN 0.375 nan 8.180 nan 0.000 0.572 43 K N 2.112 122.530 120.400 0.030 0.000 2.324 43 K HA 0.510 4.830 4.320 -0.001 0.000 0.253 43 K C -2.575 174.157 176.600 0.219 0.000 0.932 43 K CA -1.710 54.561 56.287 -0.025 0.000 0.799 43 K CB 2.486 34.972 32.500 -0.024 0.000 1.154 43 K HN -0.046 nan 8.250 nan 0.000 0.425 44 P HA 0.103 nan 4.420 nan 0.000 0.268 44 P C -1.493 175.889 177.300 0.136 0.000 1.205 44 P CA -0.101 63.152 63.100 0.255 0.000 0.771 44 P CB 0.733 32.532 31.700 0.165 0.000 0.858 45 K N 2.270 122.745 120.400 0.125 0.000 2.532 45 K HA 0.593 4.912 4.320 -0.001 0.000 0.265 45 K C -1.319 175.340 176.600 0.098 0.000 0.948 45 K CA -0.697 55.646 56.287 0.094 0.000 0.842 45 K CB 1.551 34.105 32.500 0.089 0.000 1.392 45 K HN 0.368 nan 8.250 nan 0.000 0.436 46 M N 4.927 124.594 119.600 0.112 0.000 2.311 46 M HA 0.475 4.955 4.480 -0.001 0.000 0.325 46 M C -0.561 175.910 176.300 0.286 0.000 1.061 46 M CA -0.911 54.496 55.300 0.179 0.000 0.957 46 M CB 1.580 34.252 32.600 0.120 0.000 1.646 46 M HN 0.519 nan 8.290 nan 0.000 0.434 47 I N -0.572 120.165 120.570 0.278 0.000 2.646 47 I HA 1.014 5.183 4.170 -0.001 0.000 0.299 47 I C -0.338 175.697 176.117 -0.136 0.000 1.036 47 I CA -0.757 60.625 61.300 0.136 0.000 1.074 47 I CB 2.131 40.157 38.000 0.043 0.000 1.258 47 I HN 0.661 nan 8.210 nan 0.000 0.430 48 G N 2.210 110.690 108.800 -0.532 0.000 2.453 48 G HA2 0.794 4.753 3.960 -0.001 0.000 0.323 48 G HA3 0.794 4.753 3.960 -0.001 0.000 0.323 48 G C -0.697 173.909 174.900 -0.490 0.000 1.198 48 G CA -0.595 43.858 45.100 -1.079 0.000 0.959 48 G HN 1.112 nan 8.290 nan 0.000 0.482 49 G N -0.507 108.049 108.800 -0.407 0.000 2.815 49 G HA2 0.419 4.379 3.960 -0.001 0.000 0.305 49 G HA3 0.419 4.379 3.960 -0.001 0.000 0.305 49 G C 0.433 175.233 174.900 -0.166 0.000 1.277 49 G CA -0.384 44.588 45.100 -0.213 0.000 0.795 49 G HN 0.477 nan 8.290 nan 0.000 0.528 50 I N 1.040 121.549 120.570 -0.101 0.000 2.248 50 I HA -0.008 4.161 4.170 -0.001 0.000 0.248 50 I C 2.342 178.425 176.117 -0.056 0.000 1.107 50 I CA 2.166 63.424 61.300 -0.070 0.000 1.373 50 I CB -0.468 37.504 38.000 -0.048 0.000 1.055 50 I HN 0.530 nan 8.210 nan 0.000 0.418 51 G N -1.314 107.454 108.800 -0.053 0.000 3.277 51 G HA2 0.539 4.498 3.960 -0.001 0.000 0.243 51 G HA3 0.539 4.498 3.960 -0.001 0.000 0.243 51 G C 0.629 175.522 174.900 -0.010 0.000 1.107 51 G CA 0.429 45.514 45.100 -0.024 0.000 0.771 51 G HN 0.787 nan 8.290 nan 0.000 0.544 52 G N -0.523 108.252 108.800 -0.042 0.000 2.265 52 G HA2 0.163 4.122 3.960 -0.001 0.000 0.246 52 G HA3 0.163 4.122 3.960 -0.001 0.000 0.246 52 G C -1.240 173.603 174.900 -0.095 0.000 1.299 52 G CA -1.048 44.066 45.100 0.022 0.000 1.117 52 G HN 0.181 nan 8.290 nan 0.000 0.485 53 F N 0.777 120.729 119.950 0.004 0.000 2.507 53 F HA 0.833 5.359 4.527 -0.000 0.000 0.327 53 F C 0.918 176.721 175.800 0.005 0.000 1.068 53 F CA -0.483 57.520 58.000 0.005 0.000 0.965 53 F CB 1.904 40.909 39.000 0.007 0.000 1.192 53 F HN 0.644 nan 8.300 nan 0.000 0.476 54 I N -1.191 119.480 120.570 0.169 0.000 2.785 54 I HA 0.592 4.761 4.170 -0.001 0.000 0.302 54 I C -1.337 174.848 176.117 0.112 0.000 1.069 54 I CA -1.169 60.194 61.300 0.105 0.000 1.045 54 I CB 2.274 40.301 38.000 0.045 0.000 1.236 54 I HN 0.395 nan 8.210 nan 0.000 0.429 55 K N 3.877 124.322 120.400 0.075 0.000 2.234 55 K HA 0.604 4.924 4.320 -0.001 0.000 0.282 55 K C -0.580 176.039 176.600 0.032 0.000 1.039 55 K CA -0.626 55.697 56.287 0.060 0.000 0.928 55 K CB 1.801 34.328 32.500 0.047 0.000 1.039 55 K HN 0.594 nan 8.250 nan 0.000 0.470 56 V N -0.248 119.687 119.914 0.035 0.000 3.130 56 V HA 0.551 4.671 4.120 -0.001 0.000 0.310 56 V C -0.843 175.241 176.094 -0.016 0.000 1.158 56 V CA -1.386 60.916 62.300 0.003 0.000 1.029 56 V CB 1.940 33.780 31.823 0.028 0.000 1.057 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.799 122.242 120.500 -0.096 0.000 2.229 57 R HA 0.456 4.796 4.340 -0.001 0.000 0.328 57 R C -0.538 175.755 176.300 -0.012 0.000 1.009 57 R CA -0.395 55.605 56.100 -0.168 0.000 0.864 57 R CB 1.600 31.495 30.300 -0.675 0.000 1.085 57 R HN 0.886 nan 8.270 nan 0.000 0.453 58 Q N 3.562 123.390 119.800 0.047 0.000 2.322 58 Q HA 0.171 4.510 4.340 -0.001 0.000 0.256 58 Q C -1.407 174.576 176.000 -0.028 0.000 0.960 58 Q CA -0.362 55.477 55.803 0.061 0.000 0.934 58 Q CB 0.641 29.424 28.738 0.075 0.000 1.200 58 Q HN 0.508 nan 8.270 nan 0.000 0.435 59 Y N 2.548 122.919 120.300 0.117 0.000 2.335 59 Y HA 0.305 4.854 4.550 -0.002 0.000 0.338 59 Y C -0.225 175.719 175.900 0.074 0.000 0.977 59 Y CA -0.791 57.376 58.100 0.111 0.000 1.114 59 Y CB 1.486 39.995 38.460 0.082 0.000 1.182 59 Y HN 0.594 nan 8.280 nan 0.000 0.463 60 D N 2.540 123.055 120.400 0.193 0.000 2.277 60 D HA 0.172 4.811 4.640 -0.001 0.000 0.250 60 D C -0.219 176.150 176.300 0.114 0.000 1.032 60 D CA -0.183 53.891 54.000 0.124 0.000 0.947 60 D CB 1.133 41.981 40.800 0.080 0.000 1.159 60 D HN 0.475 nan 8.370 nan 0.000 0.460 61 Q N 0.159 120.007 119.800 0.080 0.000 2.451 61 Q HA -0.168 4.171 4.340 -0.001 0.000 0.305 61 Q C -0.539 175.498 176.000 0.061 0.000 1.345 61 Q CA 0.607 56.446 55.803 0.061 0.000 0.854 61 Q CB -1.088 27.681 28.738 0.053 0.000 1.162 61 Q HN 0.409 nan 8.270 nan 0.000 0.440 62 I N 1.469 122.076 120.570 0.061 0.000 2.365 62 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 62 I C 1.012 177.142 176.117 0.023 0.000 1.004 62 I CA -0.802 60.521 61.300 0.038 0.000 1.311 62 I CB 0.775 38.793 38.000 0.030 0.000 1.401 62 I HN 0.038 nan 8.210 nan 0.000 0.491 63 I N 7.276 127.853 120.570 0.012 0.000 2.471 63 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 63 I C 0.156 176.275 176.117 0.003 0.000 1.079 63 I CA -0.161 61.145 61.300 0.010 0.000 1.398 63 I CB 0.648 38.652 38.000 0.007 0.000 1.403 63 I HN 0.462 nan 8.210 nan 0.000 0.530 64 I N 5.301 125.876 120.570 0.009 0.000 2.607 64 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 64 I C -0.588 175.539 176.117 0.017 0.000 1.129 64 I CA -0.491 60.813 61.300 0.007 0.000 1.042 64 I CB 2.281 40.284 38.000 0.006 0.000 1.242 64 I HN 0.657 nan 8.210 nan 0.000 0.421 65 E N 7.548 127.758 120.200 0.017 0.000 2.156 65 E HA 0.508 4.858 4.350 -0.001 0.000 0.279 65 E C -1.382 175.239 176.600 0.036 0.000 0.965 65 E CA -0.655 55.762 56.400 0.029 0.000 0.789 65 E CB 1.280 30.991 29.700 0.019 0.000 1.098 65 E HN 0.548 nan 8.360 nan 0.000 0.397 66 I N 3.965 124.572 120.570 0.060 0.000 2.390 66 I HA 0.313 4.482 4.170 -0.001 0.000 0.283 66 I C 0.294 176.463 176.117 0.087 0.000 1.016 66 I CA -0.444 60.887 61.300 0.052 0.000 1.151 66 I CB 1.655 39.672 38.000 0.029 0.000 1.293 66 I HN 0.770 nan 8.210 nan 0.000 0.458 67 A N 4.833 127.694 122.820 0.069 0.000 2.704 67 A HA -0.091 4.228 4.320 -0.001 0.000 0.299 67 A C 1.540 179.225 177.584 0.169 0.000 1.507 67 A CA 1.021 53.114 52.037 0.094 0.000 0.776 67 A CB -1.820 17.221 19.000 0.070 0.000 1.027 67 A HN 1.819 nan 8.150 nan 0.000 0.475 68 G N -2.305 106.560 108.800 0.107 0.000 2.199 68 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 68 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 68 G C -0.035 174.855 174.900 -0.017 0.000 0.982 68 G CA 0.630 45.757 45.100 0.045 0.000 0.632 68 G HN 1.525 nan 8.290 nan 0.000 0.529 69 H N 1.060 120.131 119.070 0.001 0.000 2.504 69 H HA 0.363 4.919 4.556 -0.001 0.000 0.322 69 H C 0.190 175.519 175.328 0.001 0.000 1.055 69 H CA -0.517 55.532 56.048 0.001 0.000 1.231 69 H CB 1.054 30.817 29.762 0.002 0.000 1.417 69 H HN 0.213 nan 8.280 nan 0.000 0.472 70 K N 1.785 122.226 120.400 0.069 0.000 2.270 70 K HA 0.526 4.846 4.320 -0.001 0.000 0.276 70 K C -0.375 176.257 176.600 0.054 0.000 1.023 70 K CA -0.297 56.017 56.287 0.045 0.000 0.955 70 K CB 1.032 33.543 32.500 0.018 0.000 0.975 70 K HN 0.618 nan 8.250 nan 0.000 0.471 71 A N 2.808 125.652 122.820 0.040 0.000 2.594 71 A HA 0.749 5.069 4.320 -0.001 0.000 0.291 71 A C -1.617 175.983 177.584 0.026 0.000 1.105 71 A CA -0.768 51.290 52.037 0.034 0.000 0.694 71 A CB 1.302 20.322 19.000 0.034 0.000 1.291 71 A HN 0.747 nan 8.150 nan 0.000 0.410 72 I N 0.391 120.976 120.570 0.026 0.000 2.610 72 I HA 0.703 4.872 4.170 -0.001 0.000 0.289 72 I C -0.102 176.033 176.117 0.029 0.000 1.163 72 I CA 0.395 61.711 61.300 0.026 0.000 1.044 72 I CB 1.882 39.897 38.000 0.025 0.000 1.251 72 I HN 1.386 nan 8.210 nan 0.000 0.424 73 G N 3.828 112.649 108.800 0.035 0.000 2.348 73 G HA2 0.239 4.199 3.960 -0.001 0.000 0.296 73 G HA3 0.239 4.199 3.960 -0.001 0.000 0.296 73 G C -1.341 173.591 174.900 0.054 0.000 1.258 73 G CA -0.514 44.610 45.100 0.040 0.000 0.868 73 G HN 0.440 nan 8.290 nan 0.000 0.488 74 T N 0.423 115.011 114.554 0.056 0.000 2.832 74 T HA 0.540 4.889 4.350 -0.001 0.000 0.296 74 T C -0.266 174.480 174.700 0.076 0.000 0.968 74 T CA 0.021 62.166 62.100 0.075 0.000 1.107 74 T CB 1.281 70.189 68.868 0.066 0.000 0.916 74 T HN 0.597 nan 8.240 nan 0.000 0.517 75 V N 5.013 124.992 119.914 0.108 0.000 2.588 75 V HA 0.444 4.564 4.120 -0.001 0.000 0.304 75 V C -0.337 175.846 176.094 0.147 0.000 1.042 75 V CA -0.931 61.427 62.300 0.096 0.000 0.877 75 V CB 1.810 33.668 31.823 0.059 0.000 0.996 75 V HN 0.716 nan 8.190 nan 0.000 0.425 76 L N 4.920 126.205 121.223 0.103 0.000 2.282 76 L HA 0.667 5.006 4.340 -0.001 0.000 0.288 76 L C -0.621 176.298 176.870 0.081 0.000 1.033 76 L CA -0.735 54.168 54.840 0.104 0.000 0.807 76 L CB 1.695 43.794 42.059 0.066 0.000 1.209 76 L HN 0.326 nan 8.230 nan 0.000 0.423 77 V N 2.413 122.386 119.914 0.097 0.000 2.417 77 V HA 0.932 5.052 4.120 -0.001 0.000 0.291 77 V C 0.419 176.507 176.094 -0.010 0.000 1.024 77 V CA -0.159 62.164 62.300 0.038 0.000 0.861 77 V CB 1.344 33.200 31.823 0.054 0.000 0.985 77 V HN 1.019 nan 8.190 nan 0.000 0.436 78 G N 5.220 114.008 108.800 -0.021 0.000 2.341 78 G HA2 0.428 4.388 3.960 -0.001 0.000 0.299 78 G HA3 0.428 4.388 3.960 -0.001 0.000 0.299 78 G C -3.197 171.689 174.900 -0.023 0.000 1.274 78 G CA -0.514 44.568 45.100 -0.031 0.000 0.853 78 G HN 0.412 nan 8.290 nan 0.000 0.493 79 P HA 0.242 nan 4.420 nan 0.000 0.238 79 P C -0.239 177.054 177.300 -0.011 0.000 1.794 79 P CA 0.368 63.459 63.100 -0.015 0.000 1.088 79 P CB 0.346 32.039 31.700 -0.011 0.000 1.923 80 T N 2.650 117.197 114.554 -0.013 0.000 2.902 80 T HA 0.425 4.775 4.350 -0.001 0.000 0.283 80 T C -1.408 173.284 174.700 -0.013 0.000 1.009 80 T CA -2.249 59.844 62.100 -0.013 0.000 1.051 80 T CB 1.175 70.035 68.868 -0.013 0.000 0.999 80 T HN 0.070 nan 8.240 nan 0.000 0.474 81 P HA 0.183 nan 4.420 nan 0.000 0.236 81 P C -0.338 176.956 177.300 -0.011 0.000 1.177 81 P CA 0.226 63.320 63.100 -0.011 0.000 0.773 81 P CB 0.270 31.964 31.700 -0.010 0.000 0.878 82 V N 0.896 120.803 119.914 -0.012 0.000 2.686 82 V HA 0.248 4.367 4.120 -0.001 0.000 0.306 82 V C -0.312 175.775 176.094 -0.012 0.000 1.065 82 V CA -1.022 61.271 62.300 -0.011 0.000 0.894 82 V CB 1.964 33.780 31.823 -0.011 0.000 1.004 82 V HN -0.074 nan 8.190 nan 0.000 0.424 83 N N 5.508 124.201 118.700 -0.011 0.000 2.475 83 N HA 0.344 5.083 4.740 -0.001 0.000 0.267 83 N C -0.425 175.079 175.510 -0.010 0.000 1.169 83 N CA -0.001 53.042 53.050 -0.011 0.000 0.947 83 N CB 1.264 39.744 38.487 -0.012 0.000 1.061 83 N HN 0.784 nan 8.380 nan 0.000 0.466 84 I N -0.132 120.432 120.570 -0.010 0.000 2.436 84 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 84 I C -0.812 175.301 176.117 -0.007 0.000 1.010 84 I CA -0.799 60.495 61.300 -0.010 0.000 1.098 84 I CB 1.579 39.571 38.000 -0.013 0.000 1.266 84 I HN 0.089 nan 8.210 nan 0.000 0.434 85 I N 6.213 126.778 120.570 -0.008 0.000 2.291 85 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 85 I C 1.006 177.118 176.117 -0.007 0.000 1.064 85 I CA 0.097 61.393 61.300 -0.006 0.000 1.269 85 I CB 0.424 38.419 38.000 -0.007 0.000 1.418 85 I HN 0.822 nan 8.210 nan 0.000 0.485 86 G N 5.770 114.568 108.800 -0.004 0.000 2.557 86 G HA2 0.392 4.352 3.960 -0.001 0.000 0.302 86 G HA3 0.392 4.352 3.960 -0.001 0.000 0.302 86 G C 0.858 175.756 174.900 -0.003 0.000 1.311 86 G CA -0.543 44.554 45.100 -0.004 0.000 1.030 86 G HN 0.547 nan 8.290 nan 0.000 0.509 87 R N 0.104 120.602 120.500 -0.002 0.000 2.152 87 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 87 R C 2.400 178.702 176.300 0.002 0.000 1.117 87 R CA 1.317 57.416 56.100 -0.002 0.000 0.981 87 R CB -0.148 30.152 30.300 -0.001 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.288 119.992 118.700 0.007 0.000 2.205 88 N HA -0.200 4.540 4.740 -0.001 0.000 0.186 88 N C 1.508 177.025 175.510 0.011 0.000 1.015 88 N CA 1.518 54.575 53.050 0.012 0.000 0.862 88 N CB -0.266 38.231 38.487 0.018 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.346 120.882 121.223 0.009 0.000 2.425 89 L HA 0.225 4.564 4.340 -0.001 0.000 0.215 89 L C 2.429 179.299 176.870 -0.001 0.000 1.065 89 L CA -0.014 54.831 54.840 0.008 0.000 0.842 89 L CB -0.168 41.897 42.059 0.010 0.000 1.033 89 L HN -0.025 nan 8.230 nan 0.000 0.474 90 L N 0.321 121.539 121.223 -0.008 0.000 2.079 90 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 90 L C 2.831 179.690 176.870 -0.019 0.000 1.081 90 L CA 1.982 56.810 54.840 -0.019 0.000 0.752 90 L CB -1.006 41.041 42.059 -0.020 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.386 111.163 114.554 -0.009 0.000 2.788 91 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 91 T C 1.743 176.442 174.700 -0.001 0.000 1.044 91 T CA 1.054 63.151 62.100 -0.005 0.000 1.139 91 T CB -0.300 68.568 68.868 0.000 0.000 0.867 91 T HN 0.400 nan 8.240 nan 0.000 0.454 92 Q N 0.880 120.683 119.800 0.004 0.000 2.297 92 Q HA 0.141 4.480 4.340 -0.001 0.000 0.204 92 Q C 2.262 178.275 176.000 0.022 0.000 0.962 92 Q CA 1.158 56.970 55.803 0.015 0.000 0.879 92 Q CB -0.374 28.377 28.738 0.021 0.000 0.947 92 Q HN 0.857 nan 8.270 nan 0.000 0.462 93 I N -4.349 116.221 120.570 -0.001 0.000 3.875 93 I HA 0.397 4.567 4.170 -0.001 0.000 0.329 93 I C 0.765 176.845 176.117 -0.062 0.000 1.295 93 I CA 0.398 61.685 61.300 -0.022 0.000 1.129 93 I CB 0.185 38.131 38.000 -0.090 0.000 1.008 93 I HN 0.114 nan 8.210 nan 0.000 0.413 94 G N 1.801 110.583 108.800 -0.031 0.000 2.160 94 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 94 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 94 G C 0.319 175.191 174.900 -0.047 0.000 1.022 94 G CA 0.036 45.119 45.100 -0.028 0.000 0.741 94 G HN 0.942 nan 8.290 nan 0.000 0.508 95 A N 0.053 122.840 122.820 -0.055 0.000 2.388 95 A HA 0.858 5.177 4.320 -0.001 0.000 0.257 95 A C 0.772 178.337 177.584 -0.032 0.000 1.095 95 A CA 1.030 53.035 52.037 -0.053 0.000 0.791 95 A CB 0.614 19.580 19.000 -0.056 0.000 1.029 95 A HN 1.864 nan 8.150 nan 0.000 0.489 96 T N -0.296 114.241 114.554 -0.028 0.000 2.906 96 T HA 0.599 4.948 4.350 -0.001 0.000 0.295 96 T C -0.785 173.911 174.700 -0.007 0.000 1.075 96 T CA -0.718 61.371 62.100 -0.017 0.000 1.005 96 T CB 1.058 69.913 68.868 -0.022 0.000 1.136 96 T HN 0.629 nan 8.240 nan 0.000 0.498 97 L N 1.893 123.122 121.223 0.011 0.000 2.307 97 L HA 0.693 5.032 4.340 -0.001 0.000 0.282 97 L C -1.042 175.859 176.870 0.051 0.000 1.051 97 L CA -0.213 54.656 54.840 0.047 0.000 0.804 97 L CB 0.898 43.006 42.059 0.081 0.000 1.197 97 L HN 0.842 nan 8.230 nan 0.000 0.431 98 N N 4.557 123.305 118.700 0.079 0.000 2.310 98 N HA 0.771 5.510 4.740 -0.001 0.000 0.292 98 N C -1.370 174.228 175.510 0.146 0.000 1.049 98 N CA -0.367 52.697 53.050 0.023 0.000 0.849 98 N CB 1.648 40.131 38.487 -0.007 0.000 1.532 98 N HN 0.454 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574