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 1a94_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWEPKMIGGI 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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.766 120.578 119.800 0.019 0.000 2.330 2 Q HA 0.364 nan 4.340 nan 0.000 0.269 2 Q C -0.910 175.102 176.000 0.020 0.000 1.022 2 Q CA -0.131 55.681 55.803 0.014 0.000 0.796 2 Q CB 1.472 30.222 28.738 0.020 0.000 1.271 2 Q HN 0.079 8.365 8.270 0.026 0.000 0.450 3 I N 4.857 125.433 120.570 0.010 0.000 2.377 3 I HA 0.164 nan 4.170 nan 0.000 0.293 3 I C -0.211 175.907 176.117 0.000 0.000 0.987 3 I CA -0.395 60.913 61.300 0.013 0.000 1.185 3 I CB 0.816 38.818 38.000 0.004 0.000 1.341 3 I HN 0.122 8.333 8.210 0.001 0.000 0.455 4 T N 4.166 118.732 114.554 0.019 0.000 2.918 4 T HA 0.264 nan 4.350 nan 0.000 0.283 4 T C 0.569 175.215 174.700 -0.090 0.000 1.001 4 T CA -1.292 60.786 62.100 -0.037 0.000 1.041 4 T CB 1.349 70.271 68.868 0.089 0.000 1.028 4 T HN 0.166 8.438 8.240 0.054 0.000 0.511 5 L N -0.150 120.913 121.223 -0.266 0.000 2.741 5 L HA 0.402 nan 4.340 nan 0.000 0.237 5 L C 0.359 177.113 176.870 -0.193 0.000 1.178 5 L CA -1.197 53.518 54.840 -0.209 0.000 0.973 5 L CB -1.121 40.812 42.059 -0.209 0.000 1.255 5 L HN 0.498 8.476 8.230 -0.421 0.000 0.498 6 W N 0.916 122.214 121.300 -0.003 0.000 2.364 6 W HA -0.259 nan 4.660 nan 0.000 0.281 6 W C 0.145 176.661 176.519 -0.005 0.000 1.219 6 W CA 0.733 58.076 57.345 -0.004 0.000 1.220 6 W CB -0.312 29.147 29.460 -0.002 0.000 1.127 6 W HN 0.149 8.108 8.180 -0.279 0.054 0.556 7 K N -2.823 117.689 120.400 0.187 0.000 2.480 7 K HA 0.240 nan 4.320 nan 0.000 0.258 7 K C -1.182 175.450 176.600 0.054 0.000 0.990 7 K CA -1.570 54.783 56.287 0.111 0.000 0.857 7 K CB 1.875 34.441 32.500 0.110 0.000 1.384 7 K HN -0.783 7.538 8.250 0.165 0.028 0.446 8 R N 0.385 120.905 120.500 0.034 0.000 2.523 8 R HA -0.055 nan 4.340 nan 0.000 0.281 8 R C -1.327 174.982 176.300 0.015 0.000 0.969 8 R CA -0.743 55.366 56.100 0.014 0.000 1.093 8 R CB -0.745 29.562 30.300 0.011 0.000 0.917 8 R HN 0.364 8.657 8.270 0.038 0.000 0.408 9 P HA 0.092 nan 4.420 nan 0.000 0.244 9 P C -2.012 175.291 177.300 0.004 0.000 1.769 9 P CA -0.613 62.489 63.100 0.004 0.000 1.102 9 P CB -0.514 31.181 31.700 -0.009 0.000 1.937 10 L N 4.040 125.270 121.223 0.011 0.000 2.334 10 L HA 0.655 nan 4.340 nan 0.000 0.277 10 L C -0.021 176.856 176.870 0.012 0.000 1.075 10 L CA -0.684 54.161 54.840 0.009 0.000 0.804 10 L CB 0.804 42.869 42.059 0.011 0.000 1.174 10 L HN -0.441 7.766 8.230 0.016 0.033 0.438 11 V N -0.368 119.552 119.914 0.010 0.000 3.206 11 V HA 0.504 nan 4.120 nan 0.000 0.305 11 V C -2.019 174.083 176.094 0.013 0.000 1.257 11 V CA -2.397 59.912 62.300 0.015 0.000 1.057 11 V CB 4.102 35.935 31.823 0.017 0.000 1.075 11 V HN 0.659 8.854 8.190 0.007 0.000 0.443 12 T N 1.940 116.504 114.554 0.017 0.000 2.837 12 T HA 0.865 nan 4.350 nan 0.000 0.285 12 T C -1.082 173.628 174.700 0.017 0.000 0.984 12 T CA -1.327 60.782 62.100 0.014 0.000 1.049 12 T CB 0.052 68.927 68.868 0.012 0.000 0.947 12 T HN 0.027 8.280 8.240 0.022 0.000 0.472 13 I N -0.549 120.027 120.570 0.011 0.000 3.145 13 I HA 1.026 nan 4.170 nan 0.000 0.313 13 I C -2.613 173.506 176.117 0.004 0.000 1.122 13 I CA -2.357 58.950 61.300 0.012 0.000 0.987 13 I CB 3.713 41.718 38.000 0.008 0.000 1.236 13 I HN 0.620 8.834 8.210 0.006 0.000 0.453 14 K N 0.862 121.264 120.400 0.003 0.000 2.507 14 K HA 0.745 nan 4.320 nan 0.000 0.252 14 K C -1.985 174.609 176.600 -0.009 0.000 0.943 14 K CA -1.056 55.228 56.287 -0.005 0.000 0.808 14 K CB 3.091 35.589 32.500 -0.003 0.000 1.142 14 K HN 0.115 8.370 8.250 0.008 0.000 0.426 15 I N 1.642 122.200 120.570 -0.020 0.000 2.828 15 I HA 0.686 nan 4.170 nan 0.000 0.302 15 I C -0.509 175.583 176.117 -0.042 0.000 1.101 15 I CA -1.797 59.484 61.300 -0.031 0.000 1.031 15 I CB 2.979 40.953 38.000 -0.044 0.000 1.231 15 I HN 0.566 8.763 8.210 -0.022 0.000 0.427 16 G N 2.982 111.750 108.800 -0.053 0.000 2.651 16 G HA2 -0.477 nan 3.960 nan 0.000 0.315 16 G HA3 -0.477 nan 3.960 nan 0.000 0.315 16 G C -0.380 174.498 174.900 -0.036 0.000 1.258 16 G CA 1.168 46.234 45.100 -0.056 0.000 1.002 16 G HN 0.520 8.778 8.290 -0.052 0.000 0.551 17 G N -0.292 108.488 108.800 -0.034 0.000 3.651 17 G HA2 0.147 nan 3.960 nan 0.000 0.279 17 G HA3 0.147 nan 3.960 nan 0.000 0.279 17 G C -0.800 174.087 174.900 -0.021 0.000 1.024 17 G CA -0.241 44.845 45.100 -0.023 0.000 0.813 17 G HN 0.098 8.364 8.290 -0.039 0.000 0.518 18 Q N -0.110 119.674 119.800 -0.025 0.000 2.235 18 Q HA 0.239 nan 4.340 nan 0.000 0.256 18 Q C -1.459 174.531 176.000 -0.017 0.000 0.951 18 Q CA -1.508 54.281 55.803 -0.022 0.000 0.890 18 Q CB 2.555 31.276 28.738 -0.028 0.000 1.279 18 Q HN 0.110 8.183 8.270 -0.031 0.178 0.444 19 L N 1.857 123.072 121.223 -0.013 0.000 2.287 19 L HA 0.422 nan 4.340 nan 0.000 0.287 19 L C -0.815 176.050 176.870 -0.008 0.000 1.022 19 L CA -0.480 54.355 54.840 -0.008 0.000 0.814 19 L CB 1.115 43.170 42.059 -0.005 0.000 1.217 19 L HN 0.156 8.378 8.230 -0.013 0.000 0.420 20 K N 4.044 124.440 120.400 -0.007 0.000 2.372 20 K HA 0.491 nan 4.320 nan 0.000 0.251 20 K C -2.266 174.333 176.600 -0.002 0.000 1.055 20 K CA -1.916 54.367 56.287 -0.007 0.000 0.879 20 K CB 4.094 36.588 32.500 -0.011 0.000 1.384 20 K HN 0.578 8.825 8.250 -0.005 0.000 0.465 21 E N -0.815 119.384 120.200 -0.002 0.000 2.185 21 E HA 0.613 nan 4.350 nan 0.000 0.261 21 E C -2.188 174.412 176.600 -0.000 0.000 0.879 21 E CA -1.310 55.091 56.400 0.001 0.000 0.756 21 E CB 1.787 31.488 29.700 0.002 0.000 1.152 21 E HN 0.204 8.561 8.360 -0.004 0.000 0.416 22 A N 4.803 127.624 122.820 0.001 0.000 2.354 22 A HA 0.842 nan 4.320 nan 0.000 0.321 22 A C -2.534 175.050 177.584 -0.001 0.000 1.125 22 A CA -2.072 49.965 52.037 -0.001 0.000 0.799 22 A CB 3.469 22.468 19.000 -0.001 0.000 1.293 22 A HN 1.086 9.138 8.150 0.003 0.099 0.452 23 L N 0.099 121.320 121.223 -0.003 0.000 2.275 23 L HA 0.731 nan 4.340 nan 0.000 0.288 23 L C -1.745 175.120 176.870 -0.008 0.000 1.046 23 L CA -1.744 53.093 54.840 -0.005 0.000 0.805 23 L CB 2.296 44.351 42.059 -0.007 0.000 1.193 23 L HN 0.802 8.918 8.230 -0.005 0.112 0.426 24 L N 7.596 128.814 121.223 -0.009 0.000 2.342 24 L HA 0.269 nan 4.340 nan 0.000 0.285 24 L C -0.750 176.110 176.870 -0.016 0.000 1.095 24 L CA -0.401 54.431 54.840 -0.013 0.000 0.843 24 L CB -1.466 40.583 42.059 -0.016 0.000 1.201 24 L HN 0.384 8.610 8.230 -0.008 0.000 0.445 25 D N 6.327 126.718 120.400 -0.016 0.000 2.440 25 D HA 0.186 nan 4.640 nan 0.000 0.239 25 D C -0.010 176.280 176.300 -0.017 0.000 1.084 25 D CA -0.829 53.160 54.000 -0.018 0.000 0.843 25 D CB 2.312 43.101 40.800 -0.019 0.000 1.097 25 D HN -0.009 8.353 8.370 -0.014 0.000 0.531 26 T N 5.769 120.312 114.554 -0.018 0.000 3.055 26 T HA 0.068 nan 4.350 nan 0.000 0.265 26 T C 0.513 175.205 174.700 -0.014 0.000 1.111 26 T CA 1.178 63.270 62.100 -0.014 0.000 1.118 26 T CB -0.014 68.847 68.868 -0.012 0.000 0.909 26 T HN 0.545 8.773 8.240 -0.020 0.000 0.501 27 G N -0.049 108.739 108.800 -0.020 0.000 3.371 27 G HA2 0.181 nan 3.960 nan 0.000 0.248 27 G HA3 0.181 nan 3.960 nan 0.000 0.248 27 G C -1.846 173.040 174.900 -0.024 0.000 1.161 27 G CA -0.496 44.591 45.100 -0.022 0.000 0.796 27 G HN -0.385 8.110 8.290 -0.022 -0.218 0.539 28 A N 0.144 122.953 122.820 -0.020 0.000 2.318 28 A HA 0.371 nan 4.320 nan 0.000 0.317 28 A C -0.933 176.644 177.584 -0.011 0.000 1.159 28 A CA -1.291 50.734 52.037 -0.019 0.000 0.799 28 A CB 1.862 20.851 19.000 -0.019 0.000 1.194 28 A HN -0.824 7.244 8.150 -0.017 0.073 0.479 29 D N 3.096 123.490 120.400 -0.010 0.000 2.123 29 D HA -0.185 nan 4.640 nan 0.000 0.200 29 D C -0.219 176.084 176.300 0.005 0.000 0.976 29 D CA 2.315 56.315 54.000 -0.001 0.000 0.831 29 D CB 0.299 41.100 40.800 0.002 0.000 0.974 29 D HN 0.569 8.929 8.370 -0.016 0.000 0.469 30 D N -4.648 115.755 120.400 0.005 0.000 2.467 30 D HA 0.177 nan 4.640 nan 0.000 0.245 30 D C -0.720 175.586 176.300 0.010 0.000 1.038 30 D CA -0.987 53.020 54.000 0.013 0.000 1.038 30 D CB 2.513 43.325 40.800 0.019 0.000 1.278 30 D HN -0.551 7.818 8.370 -0.001 0.000 0.564 31 T N 1.297 115.862 114.554 0.018 0.000 2.767 31 T HA 0.211 nan 4.350 nan 0.000 0.284 31 T C -1.757 172.956 174.700 0.021 0.000 0.973 31 T CA -0.022 62.087 62.100 0.016 0.000 0.996 31 T CB 1.133 70.013 68.868 0.021 0.000 0.927 31 T HN 0.387 8.677 8.240 0.025 -0.035 0.456 32 V N 8.305 128.226 119.914 0.012 0.000 2.443 32 V HA 0.817 nan 4.120 nan 0.000 0.293 32 V C -2.247 173.851 176.094 0.006 0.000 1.021 32 V CA -1.562 60.746 62.300 0.012 0.000 0.848 32 V CB 2.691 34.517 31.823 0.004 0.000 0.998 32 V HN 0.208 8.401 8.190 0.005 0.000 0.424 33 I N 9.598 130.174 120.570 0.009 0.000 2.525 33 I HA 0.648 nan 4.170 nan 0.000 0.301 33 I C -1.699 174.413 176.117 -0.008 0.000 0.992 33 I CA -3.102 58.197 61.300 -0.003 0.000 1.162 33 I CB 3.421 41.416 38.000 -0.008 0.000 1.332 33 I HN 1.104 9.326 8.210 0.021 0.000 0.458 34 E N 6.454 126.645 120.200 -0.015 0.000 2.404 34 E HA -0.158 nan 4.350 nan 0.000 0.261 34 E C -0.737 175.847 176.600 -0.026 0.000 1.074 34 E CA -0.298 56.091 56.400 -0.018 0.000 0.917 34 E CB 0.924 30.614 29.700 -0.017 0.000 0.965 34 E HN 0.476 9.220 8.360 -0.015 -0.393 0.433 35 E N 4.209 124.392 120.200 -0.029 0.000 3.131 35 E HA -0.293 nan 4.350 nan 0.000 0.258 35 E C -1.674 174.899 176.600 -0.044 0.000 0.901 35 E CA 1.932 58.309 56.400 -0.039 0.000 0.964 35 E CB -0.162 29.515 29.700 -0.037 0.000 0.903 35 E HN 0.265 8.610 8.360 -0.025 0.000 0.537 36 M N -0.564 119.002 119.600 -0.058 0.000 2.389 36 M HA 0.170 nan 4.480 nan 0.000 0.291 36 M C -1.643 174.602 176.300 -0.092 0.000 1.128 36 M CA -0.890 54.369 55.300 -0.068 0.000 0.942 36 M CB 3.060 35.615 32.600 -0.075 0.000 1.783 36 M HN -0.636 7.618 8.290 -0.061 0.000 0.501 37 S N 3.487 119.143 115.700 -0.075 0.000 2.498 37 S HA 0.181 nan 4.470 nan 0.000 0.314 37 S C -0.744 173.786 174.600 -0.118 0.000 1.141 37 S CA -0.317 57.842 58.200 -0.068 0.000 1.087 37 S CB -0.423 62.761 63.200 -0.027 0.000 1.178 37 S HN 0.444 8.719 8.310 -0.058 0.000 0.533 38 L N 6.205 127.278 121.223 -0.250 0.000 2.305 38 L HA 0.368 nan 4.340 nan 0.000 0.281 38 L C -1.157 175.597 176.870 -0.194 0.000 1.085 38 L CA -2.903 51.714 54.840 -0.373 0.000 0.813 38 L CB 0.291 41.808 42.059 -0.902 0.000 1.157 38 L HN -0.197 7.867 8.230 -0.276 0.000 0.436 39 P HA 0.052 nan 4.420 nan 0.000 0.272 39 P C -0.805 176.565 177.300 0.117 0.000 1.223 39 P CA 0.185 63.309 63.100 0.040 0.000 0.784 39 P CB 0.505 32.218 31.700 0.022 0.000 0.923 40 G N -1.109 107.820 108.800 0.215 0.000 2.381 40 G HA2 -0.232 nan 3.960 nan 0.000 0.672 40 G HA3 -0.232 nan 3.960 nan 0.000 0.672 40 G C -1.768 173.362 174.900 0.383 0.000 1.324 40 G CA -0.803 44.459 45.100 0.270 0.000 0.975 40 G HN -0.179 8.229 8.290 0.196 0.000 0.593 41 R N -0.043 120.612 120.500 0.258 0.000 2.459 41 R HA 0.357 nan 4.340 nan 0.000 0.281 41 R C -0.606 175.773 176.300 0.131 0.000 1.050 41 R CA -0.132 56.048 56.100 0.134 0.000 1.055 41 R CB 0.732 31.041 30.300 0.015 0.000 1.045 41 R HN 0.238 8.634 8.270 0.211 0.000 0.495 42 W N -1.849 119.340 121.300 -0.185 0.000 3.003 42 W HA 0.415 nan 4.660 nan 0.000 0.362 42 W C -2.260 174.133 176.519 -0.209 0.000 1.213 42 W CA -1.752 55.370 57.345 -0.373 0.000 1.157 42 W CB 1.831 30.843 29.460 -0.746 0.000 1.493 42 W HN -0.140 7.766 8.180 -0.456 0.000 0.589 43 E N -2.679 117.613 120.200 0.154 0.000 2.321 43 E HA 0.502 nan 4.350 nan 0.000 0.278 43 E C -2.528 174.252 176.600 0.301 0.000 0.902 43 E CA -3.366 53.066 56.400 0.055 0.000 0.758 43 E CB 0.989 30.671 29.700 -0.029 0.000 1.213 43 E HN -0.193 8.304 8.360 0.229 0.000 0.426 44 P HA 0.174 nan 4.420 nan 0.000 0.272 44 P C -1.198 176.183 177.300 0.134 0.000 1.223 44 P CA -0.249 63.018 63.100 0.279 0.000 0.784 44 P CB 0.796 32.644 31.700 0.247 0.000 0.923 45 K N 0.954 121.419 120.400 0.107 0.000 2.556 45 K HA 0.245 nan 4.320 nan 0.000 0.274 45 K C -2.023 174.633 176.600 0.094 0.000 0.966 45 K CA -0.928 55.409 56.287 0.084 0.000 0.865 45 K CB 4.167 36.713 32.500 0.076 0.000 1.444 45 K HN 0.585 8.898 8.250 0.106 0.000 0.433 46 M N 1.553 121.223 119.600 0.116 0.000 2.190 46 M HA 0.633 nan 4.480 nan 0.000 0.312 46 M C -0.760 175.728 176.300 0.313 0.000 0.990 46 M CA -1.388 54.032 55.300 0.201 0.000 0.927 46 M CB 0.691 33.374 32.600 0.138 0.000 1.571 46 M HN 0.200 8.551 8.290 0.101 0.000 0.427 47 I N -1.247 119.480 120.570 0.260 0.000 2.603 47 I HA 0.537 nan 4.170 nan 0.000 0.300 47 I C -1.980 174.025 176.117 -0.186 0.000 1.017 47 I CA -1.794 59.571 61.300 0.109 0.000 1.098 47 I CB 3.061 41.078 38.000 0.029 0.000 1.279 47 I HN 0.521 8.857 8.210 0.210 0.000 0.437 48 G N 1.045 109.504 108.800 -0.568 0.000 2.537 48 G HA2 0.782 nan 3.960 nan 0.000 0.308 48 G HA3 0.782 nan 3.960 nan 0.000 0.308 48 G C -1.559 173.029 174.900 -0.520 0.000 1.237 48 G CA -1.383 43.065 45.100 -1.086 0.000 0.968 48 G HN 0.075 8.173 8.290 -0.321 0.000 0.481 49 G N -1.584 106.961 108.800 -0.426 0.000 2.846 49 G HA2 0.455 nan 3.960 nan 0.000 0.299 49 G HA3 0.455 nan 3.960 nan 0.000 0.299 49 G C -1.027 173.766 174.900 -0.179 0.000 1.242 49 G CA -0.595 44.368 45.100 -0.229 0.000 0.800 49 G HN 0.139 8.129 8.290 -0.500 0.000 0.538 50 I N 1.371 121.875 120.570 -0.110 0.000 2.598 50 I HA -0.225 nan 4.170 nan 0.000 0.284 50 I C 0.571 176.648 176.117 -0.067 0.000 1.140 50 I CA 2.301 63.557 61.300 -0.074 0.000 1.420 50 I CB -0.729 37.239 38.000 -0.053 0.000 1.387 50 I HN 0.398 8.549 8.210 -0.099 0.000 0.553 51 G N 6.819 115.589 108.800 -0.049 0.000 2.232 51 G HA2 -0.226 nan 3.960 nan 0.000 0.226 51 G HA3 -0.226 nan 3.960 nan 0.000 0.226 51 G C -0.832 174.058 174.900 -0.015 0.000 0.996 51 G CA -0.719 44.365 45.100 -0.028 0.000 0.626 51 G HN 0.656 8.920 8.290 -0.043 0.000 0.509 52 G N -0.604 108.163 108.800 -0.055 0.000 2.270 52 G HA2 -0.101 nan 3.960 nan 0.000 0.268 52 G HA3 -0.101 nan 3.960 nan 0.000 0.268 52 G C -2.830 171.979 174.900 -0.151 0.000 1.312 52 G CA -0.417 44.687 45.100 0.006 0.000 1.050 52 G HN -0.577 7.587 8.290 -0.116 0.056 0.474 53 F N 0.311 120.262 119.950 0.002 0.000 2.523 53 F HA 0.883 nan 4.527 nan 0.000 0.329 53 F C -0.191 175.611 175.800 0.003 0.000 1.061 53 F CA -1.740 56.262 58.000 0.003 0.000 0.967 53 F CB 3.246 42.249 39.000 0.005 0.000 1.218 53 F HN -0.219 8.281 8.300 0.333 0.000 0.480 54 I N -3.645 117.028 120.570 0.171 0.000 2.802 54 I HA 0.494 nan 4.170 nan 0.000 0.298 54 I C -2.199 173.984 176.117 0.109 0.000 1.176 54 I CA -1.500 59.861 61.300 0.101 0.000 1.025 54 I CB 4.083 42.106 38.000 0.038 0.000 1.243 54 I HN 0.737 9.049 8.210 0.170 0.000 0.424 55 K N 5.318 125.764 120.400 0.077 0.000 2.297 55 K HA 0.406 nan 4.320 nan 0.000 0.286 55 K C -1.580 175.039 176.600 0.031 0.000 1.053 55 K CA -0.033 56.291 56.287 0.063 0.000 0.940 55 K CB 0.793 33.323 32.500 0.050 0.000 1.019 55 K HN -0.048 8.240 8.250 0.062 0.000 0.475 56 V N 0.271 120.203 119.914 0.031 0.000 3.102 56 V HA 0.717 nan 4.120 nan 0.000 0.312 56 V C -2.116 173.964 176.094 -0.023 0.000 1.135 56 V CA -3.032 59.265 62.300 -0.005 0.000 1.022 56 V CB 4.085 35.916 31.823 0.014 0.000 1.056 56 V HN 0.861 8.975 8.190 0.056 0.110 0.436 57 R N -1.078 119.355 120.500 -0.111 0.000 2.474 57 R HA 0.543 nan 4.340 nan 0.000 0.295 57 R C -1.718 174.519 176.300 -0.105 0.000 0.980 57 R CA -1.453 54.541 56.100 -0.178 0.000 0.934 57 R CB 2.432 32.320 30.300 -0.688 0.000 1.101 57 R HN 0.479 8.681 8.270 -0.114 0.000 0.469 58 Q N 3.053 122.822 119.800 -0.052 0.000 2.347 58 Q HA 0.450 nan 4.340 nan 0.000 0.262 58 Q C -1.163 174.755 176.000 -0.137 0.000 0.980 58 Q CA -1.137 54.648 55.803 -0.030 0.000 0.867 58 Q CB 2.335 31.093 28.738 0.033 0.000 1.242 58 Q HN 0.514 8.715 8.270 0.064 0.108 0.453 59 Y N 7.964 128.324 120.300 0.101 0.000 2.328 59 Y HA 0.159 nan 4.550 nan 0.000 0.337 59 Y C -1.494 174.448 175.900 0.071 0.000 1.008 59 Y CA -0.395 57.765 58.100 0.100 0.000 1.129 59 Y CB 1.753 40.253 38.460 0.066 0.000 1.185 59 Y HN 0.831 9.249 8.280 0.229 0.000 0.476 60 D N 1.968 122.484 120.400 0.194 0.000 2.268 60 D HA 0.127 nan 4.640 nan 0.000 0.249 60 D C -1.081 175.289 176.300 0.116 0.000 1.008 60 D CA -0.624 53.450 54.000 0.123 0.000 0.939 60 D CB 1.170 42.018 40.800 0.079 0.000 1.170 60 D HN 0.204 8.694 8.370 0.199 0.000 0.468 61 Q N -2.916 116.933 119.800 0.082 0.000 2.452 61 Q HA -0.515 nan 4.340 nan 0.000 0.318 61 Q C -0.980 175.059 176.000 0.065 0.000 1.386 61 Q CA 1.209 57.050 55.803 0.065 0.000 0.872 61 Q CB -1.263 27.509 28.738 0.056 0.000 1.151 61 Q HN 0.504 8.817 8.270 0.072 0.000 0.417 62 I N -1.350 119.259 120.570 0.066 0.000 2.428 62 I HA 0.078 nan 4.170 nan 0.000 0.296 62 I C -0.745 175.387 176.117 0.026 0.000 0.985 62 I CA -1.318 60.008 61.300 0.043 0.000 1.260 62 I CB 1.728 39.752 38.000 0.041 0.000 1.389 62 I HN 0.220 8.358 8.210 0.072 0.116 0.484 63 I N 5.545 126.122 120.570 0.013 0.000 2.342 63 I HA 0.295 nan 4.170 nan 0.000 0.291 63 I C -1.446 174.675 176.117 0.006 0.000 1.010 63 I CA -0.247 61.060 61.300 0.012 0.000 1.308 63 I CB 0.564 38.569 38.000 0.009 0.000 1.400 63 I HN 0.302 8.515 8.210 0.005 0.000 0.488 64 I N 6.875 127.453 120.570 0.013 0.000 2.545 64 I HA 0.432 nan 4.170 nan 0.000 0.292 64 I C -2.230 173.900 176.117 0.022 0.000 1.040 64 I CA -1.472 59.836 61.300 0.013 0.000 1.068 64 I CB 3.973 41.982 38.000 0.015 0.000 1.251 64 I HN 0.293 8.515 8.210 0.019 0.000 0.424 65 E N 7.181 127.393 120.200 0.021 0.000 2.158 65 E HA 0.702 nan 4.350 nan 0.000 0.271 65 E C -2.090 174.536 176.600 0.043 0.000 0.911 65 E CA -1.846 54.574 56.400 0.033 0.000 0.767 65 E CB 3.207 32.918 29.700 0.019 0.000 1.120 65 E HN 0.250 8.618 8.360 0.013 0.000 0.405 66 I N 5.234 125.848 120.570 0.073 0.000 2.439 66 I HA 0.388 nan 4.170 nan 0.000 0.285 66 I C -1.244 174.947 176.117 0.124 0.000 1.021 66 I CA -1.725 59.616 61.300 0.069 0.000 1.091 66 I CB 1.805 39.829 38.000 0.040 0.000 1.242 66 I HN 0.911 9.069 8.210 0.099 0.112 0.439 67 A N 9.664 132.543 122.820 0.099 0.000 2.822 67 A HA -0.343 nan 4.320 nan 0.000 0.287 67 A C -0.740 176.964 177.584 0.201 0.000 1.479 67 A CA 1.303 53.419 52.037 0.133 0.000 0.779 67 A CB -2.295 16.777 19.000 0.120 0.000 1.022 67 A HN 0.756 8.944 8.150 0.064 0.000 0.532 68 G N -6.609 102.250 108.800 0.098 0.000 2.195 68 G HA2 -0.387 nan 3.960 nan 0.000 0.246 68 G HA3 -0.387 nan 3.960 nan 0.000 0.246 68 G C -0.355 174.473 174.900 -0.120 0.000 0.984 68 G CA -0.188 44.900 45.100 -0.020 0.000 0.633 68 G HN 0.343 8.662 8.290 0.077 0.017 0.525 69 H N 3.151 122.222 119.070 0.002 0.000 2.519 69 H HA 0.207 nan 4.556 nan 0.000 0.316 69 H C -0.922 174.407 175.328 0.002 0.000 1.065 69 H CA -1.015 55.034 56.048 0.002 0.000 1.264 69 H CB 1.028 30.792 29.762 0.003 0.000 1.413 69 H HN -0.038 8.193 8.280 0.285 0.220 0.465 70 K N 3.980 124.427 120.400 0.078 0.000 2.205 70 K HA 0.501 nan 4.320 nan 0.000 0.279 70 K C -1.475 175.160 176.600 0.058 0.000 1.027 70 K CA -0.848 55.470 56.287 0.051 0.000 0.932 70 K CB 0.364 32.877 32.500 0.022 0.000 1.032 70 K HN 0.531 8.807 8.250 0.043 0.000 0.466 71 A N 3.571 126.417 122.820 0.045 0.000 2.530 71 A HA 0.703 nan 4.320 nan 0.000 0.288 71 A C -2.615 174.986 177.584 0.029 0.000 1.172 71 A CA -1.360 50.700 52.037 0.038 0.000 0.733 71 A CB 3.891 22.913 19.000 0.036 0.000 1.320 71 A HN 1.083 9.256 8.150 0.038 0.000 0.419 72 I N -1.455 119.132 120.570 0.028 0.000 2.586 72 I HA 0.596 nan 4.170 nan 0.000 0.288 72 I C -1.597 174.539 176.117 0.031 0.000 1.147 72 I CA -1.281 60.036 61.300 0.028 0.000 1.047 72 I CB 2.718 40.734 38.000 0.026 0.000 1.244 72 I HN 0.093 8.645 8.210 0.028 -0.325 0.429 73 G N 7.460 116.283 108.800 0.037 0.000 2.428 73 G HA2 0.262 nan 3.960 nan 0.000 0.305 73 G HA3 0.262 nan 3.960 nan 0.000 0.305 73 G C -2.655 172.280 174.900 0.058 0.000 1.260 73 G CA 0.267 45.392 45.100 0.043 0.000 0.853 73 G HN 0.419 8.631 8.290 0.038 0.101 0.480 74 T N 2.738 117.327 114.554 0.059 0.000 2.832 74 T HA 0.409 nan 4.350 nan 0.000 0.296 74 T C -0.735 174.012 174.700 0.078 0.000 0.968 74 T CA 1.047 63.193 62.100 0.077 0.000 1.107 74 T CB 0.281 69.187 68.868 0.064 0.000 0.916 74 T HN 0.179 8.448 8.240 0.048 0.000 0.517 75 V N 5.855 125.837 119.914 0.113 0.000 2.656 75 V HA 0.702 nan 4.120 nan 0.000 0.307 75 V C -1.633 174.547 176.094 0.144 0.000 1.051 75 V CA -0.955 61.408 62.300 0.105 0.000 0.893 75 V CB 3.191 35.067 31.823 0.089 0.000 0.999 75 V HN 0.591 8.874 8.190 0.155 0.000 0.426 76 L N 4.633 125.914 121.223 0.097 0.000 2.296 76 L HA 0.752 nan 4.340 nan 0.000 0.286 76 L C -1.263 175.654 176.870 0.078 0.000 1.023 76 L CA -1.034 53.858 54.840 0.086 0.000 0.812 76 L CB 1.598 43.687 42.059 0.050 0.000 1.223 76 L HN 0.466 8.737 8.230 0.069 0.000 0.421 77 V N 2.652 122.620 119.914 0.091 0.000 2.398 77 V HA 0.742 nan 4.120 nan 0.000 0.286 77 V C -0.819 175.269 176.094 -0.010 0.000 1.026 77 V CA -1.543 60.788 62.300 0.053 0.000 0.868 77 V CB 0.418 32.313 31.823 0.120 0.000 0.982 77 V HN 0.818 9.066 8.190 0.097 0.000 0.443 78 G N 3.910 112.701 108.800 -0.016 0.000 2.488 78 G HA2 0.449 nan 3.960 nan 0.000 0.301 78 G HA3 0.449 nan 3.960 nan 0.000 0.301 78 G C -3.302 171.586 174.900 -0.020 0.000 1.339 78 G CA 0.442 45.526 45.100 -0.027 0.000 0.803 78 G HN 0.331 8.616 8.290 -0.008 0.000 0.482 79 P HA 0.002 nan 4.420 nan 0.000 0.251 79 P C -1.325 175.968 177.300 -0.010 0.000 1.624 79 P CA -0.104 62.988 63.100 -0.013 0.000 0.907 79 P CB -1.762 29.932 31.700 -0.009 0.000 1.867 80 T N 2.930 117.477 114.554 -0.012 0.000 2.856 80 T HA 0.291 nan 4.350 nan 0.000 0.292 80 T C -0.293 174.400 174.700 -0.012 0.000 0.980 80 T CA -3.195 58.898 62.100 -0.012 0.000 1.091 80 T CB 0.801 69.661 68.868 -0.012 0.000 0.936 80 T HN -0.099 8.066 8.240 -0.013 0.068 0.503 81 P HA 0.118 nan 4.420 nan 0.000 0.233 81 P C -1.542 175.752 177.300 -0.010 0.000 1.167 81 P CA 0.766 63.859 63.100 -0.011 0.000 0.770 81 P CB 0.225 31.918 31.700 -0.011 0.000 0.837 82 V N -1.266 118.641 119.914 -0.011 0.000 2.969 82 V HA 0.118 nan 4.120 nan 0.000 0.304 82 V C -1.644 174.444 176.094 -0.010 0.000 1.192 82 V CA -1.049 61.245 62.300 -0.010 0.000 0.962 82 V CB 3.628 35.445 31.823 -0.010 0.000 1.045 82 V HN -0.732 7.392 8.190 -0.013 0.058 0.428 83 N N 3.189 121.884 118.700 -0.008 0.000 2.470 83 N HA 0.407 nan 4.740 nan 0.000 0.268 83 N C -1.256 174.250 175.510 -0.007 0.000 1.136 83 N CA 0.845 53.890 53.050 -0.007 0.000 0.961 83 N CB 0.581 39.064 38.487 -0.007 0.000 1.067 83 N HN 0.512 8.887 8.380 -0.008 0.000 0.468 84 I N 5.107 125.673 120.570 -0.006 0.000 2.355 84 I HA 0.429 nan 4.170 nan 0.000 0.288 84 I C -1.093 175.021 176.117 -0.004 0.000 0.999 84 I CA -0.849 60.447 61.300 -0.007 0.000 1.163 84 I CB 1.839 39.833 38.000 -0.011 0.000 1.316 84 I HN 0.857 9.064 8.210 -0.005 0.000 0.454 85 I N 8.112 128.679 120.570 -0.005 0.000 2.304 85 I HA 0.340 nan 4.170 nan 0.000 0.291 85 I C -0.482 175.632 176.117 -0.005 0.000 1.018 85 I CA -2.869 58.430 61.300 -0.003 0.000 1.260 85 I CB -1.542 36.456 38.000 -0.004 0.000 1.390 85 I HN 0.793 8.999 8.210 -0.007 0.000 0.475 86 G N 5.025 113.824 108.800 -0.002 0.000 2.557 86 G HA2 0.508 nan 3.960 nan 0.000 0.302 86 G HA3 0.508 nan 3.960 nan 0.000 0.302 86 G C 0.346 175.244 174.900 -0.003 0.000 1.311 86 G CA -1.550 43.548 45.100 -0.003 0.000 1.030 86 G HN -0.047 8.244 8.290 0.003 0.000 0.509 87 R N -0.324 120.175 120.500 -0.002 0.000 2.193 87 R HA -0.416 nan 4.340 nan 0.000 0.229 87 R C 2.468 178.769 176.300 0.002 0.000 1.110 87 R CA 3.760 59.859 56.100 -0.002 0.000 0.988 87 R CB -0.176 30.123 30.300 -0.001 0.000 0.871 87 R HN 0.418 8.686 8.270 -0.003 0.000 0.458 88 N N -0.406 118.298 118.700 0.007 0.000 2.289 88 N HA -0.244 nan 4.740 nan 0.000 0.184 88 N C 0.786 176.302 175.510 0.011 0.000 1.016 88 N CA 2.848 55.905 53.050 0.012 0.000 0.872 88 N CB -0.533 37.965 38.487 0.018 0.000 0.973 88 N HN -0.483 7.870 8.380 0.007 0.032 0.433 89 L N -2.258 118.970 121.223 0.008 0.000 2.425 89 L HA 0.167 nan 4.340 nan 0.000 0.215 89 L C 1.275 178.143 176.870 -0.003 0.000 1.065 89 L CA 0.457 55.301 54.840 0.007 0.000 0.842 89 L CB 0.205 42.271 42.059 0.011 0.000 1.033 89 L HN -0.632 7.575 8.230 0.006 0.027 0.474 90 L N -1.438 119.779 121.223 -0.010 0.000 2.201 90 L HA -0.416 nan 4.340 nan 0.000 0.212 90 L C 1.660 178.516 176.870 -0.023 0.000 1.105 90 L CA 3.692 58.518 54.840 -0.023 0.000 0.775 90 L CB -0.747 41.299 42.059 -0.022 0.000 0.913 90 L HN 0.153 8.380 8.230 -0.006 0.000 0.440 91 T N -3.640 110.907 114.554 -0.012 0.000 2.904 91 T HA -0.266 nan 4.350 nan 0.000 0.267 91 T C 2.850 177.546 174.700 -0.007 0.000 1.059 91 T CA 3.261 65.355 62.100 -0.009 0.000 1.137 91 T CB -0.631 68.235 68.868 -0.002 0.000 0.879 91 T HN -0.266 7.951 8.240 -0.006 0.019 0.467 92 Q N 1.444 121.243 119.800 -0.001 0.000 2.230 92 Q HA -0.146 nan 4.340 nan 0.000 0.202 92 Q C 1.413 177.418 176.000 0.009 0.000 0.963 92 Q CA 2.449 58.256 55.803 0.008 0.000 0.866 92 Q CB 0.063 28.810 28.738 0.016 0.000 0.931 92 Q HN -0.495 7.657 8.270 -0.001 0.117 0.452 93 I N -8.892 111.669 120.570 -0.015 0.000 3.883 93 I HA 0.108 nan 4.170 nan 0.000 0.326 93 I C 0.330 176.399 176.117 -0.079 0.000 1.283 93 I CA -0.589 60.683 61.300 -0.047 0.000 1.161 93 I CB 0.063 37.979 38.000 -0.139 0.000 1.012 93 I HN -0.861 7.310 8.210 -0.024 0.024 0.421 94 G N 0.643 109.417 108.800 -0.043 0.000 2.198 94 G HA2 -0.350 nan 3.960 nan 0.000 0.257 94 G HA3 -0.350 nan 3.960 nan 0.000 0.257 94 G C -0.682 174.185 174.900 -0.054 0.000 1.042 94 G CA 0.214 45.292 45.100 -0.038 0.000 0.791 94 G HN -0.595 7.492 8.290 -0.027 0.187 0.502 95 A N -1.162 121.621 122.820 -0.062 0.000 2.363 95 A HA 0.266 nan 4.320 nan 0.000 0.270 95 A C -0.450 177.113 177.584 -0.036 0.000 1.121 95 A CA 0.342 52.344 52.037 -0.059 0.000 0.800 95 A CB 0.713 19.674 19.000 -0.065 0.000 1.052 95 A HN -0.475 7.640 8.150 -0.059 0.000 0.493 96 T N 0.460 114.996 114.554 -0.031 0.000 2.930 96 T HA 0.198 nan 4.350 nan 0.000 0.290 96 T C -0.871 173.824 174.700 -0.009 0.000 1.052 96 T CA -1.011 61.077 62.100 -0.020 0.000 1.017 96 T CB 1.440 70.293 68.868 -0.026 0.000 1.137 96 T HN 0.047 8.267 8.240 -0.035 0.000 0.511 97 L N 1.425 122.652 121.223 0.007 0.000 2.322 97 L HA 0.375 nan 4.340 nan 0.000 0.281 97 L C -0.959 175.934 176.870 0.039 0.000 1.014 97 L CA -0.146 54.721 54.840 0.044 0.000 0.815 97 L CB 1.782 43.887 42.059 0.077 0.000 1.247 97 L HN 0.151 8.383 8.230 0.003 0.000 0.421 98 N N 5.106 123.840 118.700 0.056 0.000 2.352 98 N HA 0.321 nan 4.740 nan 0.000 0.291 98 N C -1.633 173.933 175.510 0.092 0.000 1.040 98 N CA -0.019 53.022 53.050 -0.015 0.000 0.864 98 N CB 1.827 40.294 38.487 -0.033 0.000 1.440 98 N HN 0.256 8.678 8.380 0.070 0.000 0.483 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 nan 4.527 nan 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 -0.045 0.000 1.145 99 F HN 0.000 7.937 8.300 -0.606 0.000 0.574