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 2hs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TIIEEMSLPG 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 1.136 120.951 119.800 0.025 0.000 2.363 2 Q HA 0.581 4.922 4.340 0.001 0.000 0.265 2 Q C -1.078 174.940 176.000 0.030 0.000 1.032 2 Q CA -0.551 55.266 55.803 0.023 0.000 0.746 2 Q CB 0.661 29.415 28.738 0.027 0.000 1.237 2 Q HN 0.374 nan 8.270 nan 0.000 0.475 3 I N 4.162 124.745 120.570 0.022 0.000 2.312 3 I HA 0.241 4.411 4.170 0.001 0.000 0.290 3 I C 0.740 176.868 176.117 0.017 0.000 1.008 3 I CA -0.605 60.711 61.300 0.026 0.000 1.226 3 I CB 1.463 39.471 38.000 0.014 0.000 1.371 3 I HN 0.629 nan 8.210 nan 0.000 0.468 4 T N 3.721 118.301 114.554 0.043 0.000 2.754 4 T HA 0.432 4.782 4.350 0.001 0.000 0.286 4 T C 0.435 175.104 174.700 -0.052 0.000 0.997 4 T CA -0.507 61.595 62.100 0.004 0.000 0.982 4 T CB 1.225 70.176 68.868 0.139 0.000 1.027 4 T HN 0.491 nan 8.240 nan 0.000 0.529 5 L N -0.390 120.690 121.223 -0.239 0.000 3.168 5 L HA 0.339 4.680 4.340 0.001 0.000 0.277 5 L C 0.927 177.658 176.870 -0.233 0.000 1.245 5 L CA -0.555 54.155 54.840 -0.217 0.000 1.035 5 L CB -0.110 41.805 42.059 -0.240 0.000 1.399 5 L HN 0.761 nan 8.230 nan 0.000 0.580 6 W N 1.639 122.936 121.300 -0.005 0.000 2.425 6 W HA -0.059 4.600 4.660 -0.002 0.000 0.277 6 W C 1.323 177.838 176.519 -0.006 0.000 1.231 6 W CA 0.306 57.648 57.345 -0.006 0.000 1.248 6 W CB 0.166 29.624 29.460 -0.004 0.000 1.117 6 W HN 0.108 nan 8.180 nan 0.000 0.568 7 K N -0.162 120.348 120.400 0.182 0.000 2.352 7 K HA 0.565 4.886 4.320 0.001 0.000 0.240 7 K C -0.228 176.401 176.600 0.047 0.000 1.017 7 K CA -1.052 55.296 56.287 0.101 0.000 0.851 7 K CB 0.999 33.555 32.500 0.092 0.000 1.261 7 K HN -0.275 nan 8.250 nan 0.000 0.451 8 R N 1.192 121.710 120.500 0.029 0.000 2.570 8 R HA 0.066 4.407 4.340 0.001 0.000 0.277 8 R C -1.916 174.391 176.300 0.012 0.000 1.039 8 R CA -1.202 54.904 56.100 0.010 0.000 1.065 8 R CB 0.061 30.365 30.300 0.007 0.000 0.964 8 R HN 0.480 nan 8.270 nan 0.000 0.428 9 P HA 0.079 nan 4.420 nan 0.000 0.231 9 P C -0.668 176.634 177.300 0.004 0.000 1.811 9 P CA 0.116 63.218 63.100 0.004 0.000 1.051 9 P CB 0.110 31.805 31.700 -0.007 0.000 1.951 10 L N 2.699 123.928 121.223 0.009 0.000 2.371 10 L HA 0.441 4.782 4.340 0.001 0.000 0.272 10 L C 0.977 177.854 176.870 0.012 0.000 1.124 10 L CA -0.602 54.243 54.840 0.008 0.000 0.816 10 L CB 1.268 43.332 42.059 0.009 0.000 1.129 10 L HN 0.120 nan 8.230 nan 0.000 0.448 11 V N -1.206 118.715 119.914 0.011 0.000 3.160 11 V HA 0.631 4.752 4.120 0.001 0.000 0.310 11 V C 0.055 176.158 176.094 0.015 0.000 1.181 11 V CA -0.877 61.433 62.300 0.017 0.000 1.047 11 V CB 1.688 33.524 31.823 0.021 0.000 1.068 11 V HN 0.787 nan 8.190 nan 0.000 0.441 12 T N 0.990 115.555 114.554 0.018 0.000 2.926 12 T HA 0.605 4.956 4.350 0.001 0.000 0.307 12 T C -0.057 174.652 174.700 0.015 0.000 1.059 12 T CA 0.112 62.220 62.100 0.014 0.000 1.122 12 T CB 0.326 69.203 68.868 0.015 0.000 0.972 12 T HN 1.502 nan 8.240 nan 0.000 0.545 13 I N -1.315 119.259 120.570 0.008 0.000 2.582 13 I HA 0.741 4.911 4.170 0.001 0.000 0.292 13 I C -0.773 175.345 176.117 0.000 0.000 1.066 13 I CA -1.258 60.046 61.300 0.006 0.000 1.053 13 I CB 2.337 40.338 38.000 0.002 0.000 1.241 13 I HN 0.647 nan 8.210 nan 0.000 0.421 14 K N 6.848 127.248 120.400 0.001 0.000 2.578 14 K HA 0.675 4.996 4.320 0.001 0.000 0.250 14 K C -1.929 174.667 176.600 -0.007 0.000 0.955 14 K CA -0.511 55.773 56.287 -0.004 0.000 0.825 14 K CB 1.892 34.391 32.500 -0.002 0.000 1.151 14 K HN 0.795 nan 8.250 nan 0.000 0.432 15 I N 2.527 123.088 120.570 -0.015 0.000 2.499 15 I HA 0.281 4.452 4.170 0.001 0.000 0.288 15 I C 0.760 176.861 176.117 -0.026 0.000 1.048 15 I CA -0.812 60.474 61.300 -0.022 0.000 1.062 15 I CB 2.090 40.068 38.000 -0.036 0.000 1.238 15 I HN 0.913 nan 8.210 nan 0.000 0.426 16 G N 4.200 112.986 108.800 -0.023 0.000 2.390 16 G HA2 -0.109 3.852 3.960 0.001 0.000 0.299 16 G HA3 -0.109 3.852 3.960 0.001 0.000 0.299 16 G C 1.026 175.915 174.900 -0.019 0.000 1.002 16 G CA 0.856 45.942 45.100 -0.022 0.000 0.979 16 G HN 1.596 nan 8.290 nan 0.000 0.513 17 G N -1.935 106.857 108.800 -0.014 0.000 2.199 17 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 17 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 17 G C 0.343 175.235 174.900 -0.013 0.000 0.982 17 G CA 0.858 45.951 45.100 -0.012 0.000 0.632 17 G HN 1.080 nan 8.290 nan 0.000 0.529 18 Q N 0.127 119.916 119.800 -0.017 0.000 2.296 18 Q HA 0.596 4.936 4.340 0.001 0.000 0.257 18 Q C 0.065 176.056 176.000 -0.014 0.000 0.942 18 Q CA -0.304 55.489 55.803 -0.018 0.000 0.939 18 Q CB 1.194 29.916 28.738 -0.025 0.000 1.198 18 Q HN 0.408 nan 8.270 nan 0.000 0.429 19 L N 4.059 125.275 121.223 -0.011 0.000 2.276 19 L HA 0.384 4.725 4.340 0.001 0.000 0.286 19 L C 0.027 176.893 176.870 -0.008 0.000 1.061 19 L CA 0.054 54.890 54.840 -0.007 0.000 0.807 19 L CB 0.573 42.629 42.059 -0.005 0.000 1.177 19 L HN 0.496 nan 8.230 nan 0.000 0.429 20 K N 3.020 123.416 120.400 -0.007 0.000 2.197 20 K HA 0.604 4.925 4.320 0.001 0.000 0.247 20 K C -1.229 175.369 176.600 -0.003 0.000 1.077 20 K CA -0.924 55.358 56.287 -0.008 0.000 0.882 20 K CB 2.332 34.824 32.500 -0.012 0.000 1.396 20 K HN 0.549 nan 8.250 nan 0.000 0.482 21 E N -0.386 119.812 120.200 -0.003 0.000 2.393 21 E HA 0.774 5.125 4.350 0.001 0.000 0.273 21 E C -1.605 174.994 176.600 -0.002 0.000 0.918 21 E CA -1.259 55.141 56.400 0.000 0.000 0.773 21 E CB 2.289 31.990 29.700 0.002 0.000 1.275 21 E HN 0.585 nan 8.360 nan 0.000 0.451 22 A N 1.659 124.479 122.820 0.000 0.000 2.606 22 A HA 0.471 4.791 4.320 0.001 0.000 0.293 22 A C -1.645 175.938 177.584 -0.001 0.000 1.082 22 A CA -0.868 51.167 52.037 -0.002 0.000 0.685 22 A CB 1.698 20.696 19.000 -0.002 0.000 1.284 22 A HN 0.487 nan 8.150 nan 0.000 0.408 23 L N 1.534 122.755 121.223 -0.004 0.000 2.349 23 L HA 0.389 4.730 4.340 0.001 0.000 0.275 23 L C -0.302 176.564 176.870 -0.007 0.000 1.115 23 L CA -0.274 54.562 54.840 -0.006 0.000 0.820 23 L CB 0.430 42.483 42.059 -0.009 0.000 1.135 23 L HN 0.643 nan 8.230 nan 0.000 0.445 24 L N 5.184 126.402 121.223 -0.008 0.000 2.433 24 L HA 0.128 4.468 4.340 0.001 0.000 0.284 24 L C -0.143 176.718 176.870 -0.015 0.000 1.120 24 L CA -0.006 54.826 54.840 -0.012 0.000 0.879 24 L CB 0.075 42.125 42.059 -0.015 0.000 1.232 24 L HN 0.529 nan 8.230 nan 0.000 0.454 25 D N 1.952 122.343 120.400 -0.014 0.000 2.460 25 D HA 0.101 4.741 4.640 0.001 0.000 0.232 25 D C 1.265 177.557 176.300 -0.014 0.000 1.079 25 D CA -0.390 53.601 54.000 -0.016 0.000 0.864 25 D CB 1.462 42.253 40.800 -0.015 0.000 1.048 25 D HN 0.545 nan 8.370 nan 0.000 0.523 26 T N -0.162 114.382 114.554 -0.015 0.000 3.035 26 T HA 0.019 4.370 4.350 0.001 0.000 0.268 26 T C 1.678 176.372 174.700 -0.010 0.000 1.109 26 T CA 0.641 62.734 62.100 -0.011 0.000 1.119 26 T CB 0.051 68.915 68.868 -0.008 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.602 109.393 108.800 -0.015 0.000 2.985 27 G HA2 0.504 4.464 3.960 0.001 0.000 0.209 27 G HA3 0.504 4.464 3.960 0.001 0.000 0.209 27 G C 0.411 175.303 174.900 -0.013 0.000 1.165 27 G CA 0.015 45.106 45.100 -0.016 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.396 123.210 122.820 -0.011 0.000 2.288 28 A HA 0.537 4.857 4.320 0.001 0.000 0.320 28 A C 0.664 178.248 177.584 -0.001 0.000 1.217 28 A CA -0.501 51.532 52.037 -0.008 0.000 0.840 28 A CB 0.906 19.900 19.000 -0.009 0.000 1.179 28 A HN 0.043 nan 8.150 nan 0.000 0.504 29 D N 0.906 121.308 120.400 0.004 0.000 2.144 29 D HA -0.048 4.593 4.640 0.001 0.000 0.200 29 D C -0.099 176.208 176.300 0.011 0.000 0.978 29 D CA 1.551 55.556 54.000 0.009 0.000 0.833 29 D CB 0.217 41.026 40.800 0.015 0.000 0.961 29 D HN 0.615 nan 8.370 nan 0.000 0.470 30 D N -0.349 120.058 120.400 0.012 0.000 2.340 30 D HA 0.251 4.892 4.640 0.001 0.000 0.240 30 D C -0.355 175.952 176.300 0.012 0.000 1.001 30 D CA -0.281 53.729 54.000 0.016 0.000 0.888 30 D CB 1.824 42.636 40.800 0.021 0.000 1.310 30 D HN -0.258 nan 8.370 nan 0.000 0.474 31 T N 1.347 115.911 114.554 0.016 0.000 2.767 31 T HA 0.557 4.908 4.350 0.001 0.000 0.288 31 T C 0.056 174.767 174.700 0.018 0.000 0.963 31 T CA -0.355 61.754 62.100 0.015 0.000 1.019 31 T CB 0.413 69.292 68.868 0.019 0.000 0.923 31 T HN 0.270 nan 8.240 nan 0.000 0.468 32 I N 5.286 125.861 120.570 0.009 0.000 2.610 32 I HA 0.597 4.768 4.170 0.001 0.000 0.289 32 I C -1.264 174.852 176.117 -0.003 0.000 1.163 32 I CA -1.147 60.157 61.300 0.007 0.000 1.044 32 I CB 1.112 39.112 38.000 0.000 0.000 1.251 32 I HN 0.702 nan 8.210 nan 0.000 0.424 33 I N 2.518 123.085 120.570 -0.005 0.000 2.957 33 I HA 0.560 4.730 4.170 0.001 0.000 0.310 33 I C 0.000 176.102 176.117 -0.025 0.000 1.063 33 I CA -0.618 60.673 61.300 -0.016 0.000 1.033 33 I CB 2.173 40.162 38.000 -0.019 0.000 1.230 33 I HN 0.583 nan 8.210 nan 0.000 0.447 34 E N 0.578 120.761 120.200 -0.029 0.000 2.230 34 E HA 0.062 4.413 4.350 0.001 0.000 0.192 34 E C 0.123 176.696 176.600 -0.045 0.000 0.987 34 E CA 0.621 57.000 56.400 -0.035 0.000 0.841 34 E CB 0.391 30.074 29.700 -0.029 0.000 0.783 34 E HN 0.536 nan 8.360 nan 0.000 0.481 35 E N 0.414 120.585 120.200 -0.048 0.000 2.380 35 E HA 0.287 4.637 4.350 0.001 0.000 0.281 35 E C -1.853 174.702 176.600 -0.076 0.000 0.999 35 E CA -0.442 55.922 56.400 -0.059 0.000 0.800 35 E CB 1.849 31.521 29.700 -0.046 0.000 1.228 35 E HN 0.003 nan 8.360 nan 0.000 0.436 36 M N 2.222 121.758 119.600 -0.108 0.000 2.386 36 M HA 0.333 4.814 4.480 0.001 0.000 0.293 36 M C -1.003 175.226 176.300 -0.118 0.000 1.120 36 M CA -0.455 54.763 55.300 -0.136 0.000 0.909 36 M CB 2.109 34.567 32.600 -0.237 0.000 1.661 36 M HN 0.385 nan 8.290 nan 0.000 0.452 37 S N 4.256 119.904 115.700 -0.088 0.000 2.510 37 S HA 0.372 4.842 4.470 0.001 0.000 0.279 37 S C 0.262 174.824 174.600 -0.063 0.000 1.284 37 S CA -0.209 57.956 58.200 -0.059 0.000 1.059 37 S CB -0.311 62.863 63.200 -0.042 0.000 0.901 37 S HN 0.829 nan 8.310 nan 0.000 0.491 38 L N 4.645 125.847 121.223 -0.035 0.000 3.879 38 L HA -0.132 4.209 4.340 0.001 0.000 0.481 38 L C -1.511 175.347 176.870 -0.020 0.000 1.232 38 L CA -0.224 54.611 54.840 -0.008 0.000 0.736 38 L CB -1.266 40.793 42.059 0.001 0.000 1.511 38 L HN 0.636 nan 8.230 nan 0.000 0.830 39 P HA 0.210 nan 4.420 nan 0.000 0.267 39 P C 1.058 178.419 177.300 0.102 0.000 1.289 39 P CA 1.039 64.051 63.100 -0.146 0.000 0.866 39 P CB 0.984 32.335 31.700 -0.582 0.000 1.309 40 G N 1.013 109.939 108.800 0.209 0.000 2.593 40 G HA2 -0.256 3.705 3.960 0.001 0.000 0.237 40 G HA3 -0.256 3.705 3.960 0.001 0.000 0.237 40 G C -0.220 174.958 174.900 0.464 0.000 1.312 40 G CA -0.229 45.031 45.100 0.266 0.000 0.896 40 G HN 0.556 nan 8.290 nan 0.000 0.574 41 R N -0.465 120.192 120.500 0.261 0.000 2.828 41 R HA 0.629 4.970 4.340 0.001 0.000 0.270 41 R C 0.121 176.520 176.300 0.164 0.000 1.244 41 R CA 0.538 56.659 56.100 0.036 0.000 1.143 41 R CB 0.300 30.517 30.300 -0.138 0.000 1.128 41 R HN 1.375 nan 8.270 nan 0.000 0.587 42 W N -0.480 120.709 121.300 -0.184 0.000 3.710 42 W HA 0.180 4.841 4.660 0.001 0.000 0.288 42 W C -2.245 174.113 176.519 -0.269 0.000 1.151 42 W CA -0.905 56.138 57.345 -0.504 0.000 1.121 42 W CB -0.187 28.747 29.460 -0.876 0.000 1.288 42 W HN 0.524 nan 8.180 nan 0.000 0.569 43 K N 3.551 123.973 120.400 0.036 0.000 2.182 43 K HA 0.598 4.918 4.320 0.001 0.000 0.262 43 K C -2.412 174.301 176.600 0.189 0.000 0.957 43 K CA -1.601 54.700 56.287 0.023 0.000 0.842 43 K CB 2.118 34.612 32.500 -0.010 0.000 1.099 43 K HN -0.025 nan 8.250 nan 0.000 0.438 44 P HA 0.188 nan 4.420 nan 0.000 0.280 44 P C -1.575 175.789 177.300 0.106 0.000 1.244 44 P CA -0.327 62.906 63.100 0.221 0.000 0.784 44 P CB 1.048 32.860 31.700 0.187 0.000 0.913 45 K N 2.720 123.174 120.400 0.090 0.000 2.477 45 K HA 0.607 4.927 4.320 0.001 0.000 0.255 45 K C -1.086 175.549 176.600 0.058 0.000 0.952 45 K CA -0.810 55.511 56.287 0.058 0.000 0.826 45 K CB 1.302 33.830 32.500 0.046 0.000 1.331 45 K HN 0.300 nan 8.250 nan 0.000 0.437 46 M N 4.840 124.475 119.600 0.059 0.000 2.364 46 M HA 0.464 4.945 4.480 0.001 0.000 0.334 46 M C -0.184 176.182 176.300 0.109 0.000 1.107 46 M CA -0.787 54.563 55.300 0.084 0.000 0.988 46 M CB 0.883 33.526 32.600 0.071 0.000 1.673 46 M HN 0.690 nan 8.290 nan 0.000 0.441 47 I N -0.465 120.186 120.570 0.136 0.000 2.934 47 I HA 1.055 5.226 4.170 0.001 0.000 0.306 47 I C -0.661 175.545 176.117 0.148 0.000 1.110 47 I CA -0.483 60.895 61.300 0.131 0.000 1.019 47 I CB 2.791 40.825 38.000 0.057 0.000 1.227 47 I HN 0.681 nan 8.210 nan 0.000 0.434 48 G N 1.754 110.586 108.800 0.054 0.000 2.645 48 G HA2 0.796 4.756 3.960 0.001 0.000 0.292 48 G HA3 0.796 4.756 3.960 0.001 0.000 0.292 48 G C -0.973 173.746 174.900 -0.303 0.000 1.415 48 G CA -0.303 44.595 45.100 -0.336 0.000 0.785 48 G HN 1.270 nan 8.290 nan 0.000 0.483 49 G N -1.216 107.320 108.800 -0.440 0.000 2.539 49 G HA2 0.432 4.392 3.960 0.001 0.000 0.138 49 G HA3 0.432 4.392 3.960 0.001 0.000 0.138 49 G C -1.183 173.570 174.900 -0.245 0.000 1.148 49 G CA -0.437 44.516 45.100 -0.245 0.000 1.057 49 G HN 0.888 nan 8.290 nan 0.000 0.511 50 I N 2.037 122.515 120.570 -0.153 0.000 2.683 50 I HA 0.355 4.526 4.170 0.001 0.000 0.286 50 I C 1.544 177.578 176.117 -0.139 0.000 1.175 50 I CA 2.418 63.644 61.300 -0.123 0.000 1.429 50 I CB 0.962 38.915 38.000 -0.080 0.000 1.371 50 I HN 1.721 nan 8.210 nan 0.000 0.569 51 G N 3.476 112.201 108.800 -0.125 0.000 2.268 51 G HA2 -0.071 3.889 3.960 0.001 0.000 0.240 51 G HA3 -0.071 3.889 3.960 0.001 0.000 0.240 51 G C 0.588 175.407 174.900 -0.135 0.000 1.010 51 G CA -0.205 44.832 45.100 -0.104 0.000 0.618 51 G HN 1.646 nan 8.290 nan 0.000 0.516 52 G N -1.339 107.289 108.800 -0.287 0.000 2.247 52 G HA2 0.476 4.437 3.960 0.001 0.000 0.229 52 G HA3 0.476 4.437 3.960 0.001 0.000 0.229 52 G C -0.962 173.485 174.900 -0.756 0.000 1.345 52 G CA -0.136 44.721 45.100 -0.405 0.000 1.100 52 G HN 1.105 nan 8.290 nan 0.000 0.473 53 F N 0.961 120.910 119.950 -0.002 0.000 2.520 53 F HA 0.787 5.315 4.527 0.001 0.000 0.322 53 F C 0.653 176.452 175.800 -0.002 0.000 1.103 53 F CA -0.766 57.233 58.000 -0.001 0.000 0.926 53 F CB 2.069 41.070 39.000 0.001 0.000 1.154 53 F HN 0.636 nan 8.300 nan 0.000 0.453 54 I N -0.760 119.888 120.570 0.130 0.000 2.689 54 I HA 0.611 4.782 4.170 0.001 0.000 0.299 54 I C -1.182 174.979 176.117 0.074 0.000 1.059 54 I CA -1.166 60.175 61.300 0.069 0.000 1.055 54 I CB 2.240 40.248 38.000 0.015 0.000 1.243 54 I HN 0.426 nan 8.210 nan 0.000 0.425 55 K N 4.455 124.884 120.400 0.049 0.000 2.276 55 K HA 0.570 4.890 4.320 0.001 0.000 0.283 55 K C -0.397 176.200 176.600 -0.005 0.000 1.044 55 K CA -0.572 55.738 56.287 0.038 0.000 0.944 55 K CB 1.756 34.281 32.500 0.041 0.000 1.012 55 K HN 0.603 nan 8.250 nan 0.000 0.472 56 V N -0.116 119.793 119.914 -0.010 0.000 3.141 56 V HA 0.572 4.693 4.120 0.001 0.000 0.312 56 V C -0.934 175.098 176.094 -0.104 0.000 1.157 56 V CA -1.369 60.893 62.300 -0.064 0.000 1.041 56 V CB 1.962 33.769 31.823 -0.028 0.000 1.071 56 V HN 0.695 nan 8.190 nan 0.000 0.441 57 R N 1.697 122.069 120.500 -0.212 0.000 2.246 57 R HA 0.479 4.820 4.340 0.001 0.000 0.332 57 R C -0.644 175.540 176.300 -0.193 0.000 0.974 57 R CA -0.369 55.522 56.100 -0.349 0.000 0.837 57 R CB 1.648 31.430 30.300 -0.863 0.000 1.145 57 R HN 0.878 nan 8.270 nan 0.000 0.467 58 Q N 3.447 123.176 119.800 -0.118 0.000 2.274 58 Q HA 0.211 4.552 4.340 0.001 0.000 0.256 58 Q C -1.384 174.478 176.000 -0.230 0.000 0.927 58 Q CA -0.396 55.358 55.803 -0.081 0.000 0.939 58 Q CB 0.730 29.467 28.738 -0.001 0.000 1.201 58 Q HN 0.518 nan 8.270 nan 0.000 0.426 59 Y N 2.382 122.738 120.300 0.092 0.000 2.364 59 Y HA 0.342 4.893 4.550 0.001 0.000 0.340 59 Y C -0.326 175.609 175.900 0.059 0.000 0.975 59 Y CA -0.930 57.223 58.100 0.089 0.000 1.089 59 Y CB 1.668 40.172 38.460 0.073 0.000 1.192 59 Y HN 0.599 nan 8.280 nan 0.000 0.454 60 D N 1.860 122.369 120.400 0.181 0.000 2.326 60 D HA 0.222 4.863 4.640 0.001 0.000 0.251 60 D C -0.335 176.029 176.300 0.107 0.000 1.023 60 D CA -0.350 53.718 54.000 0.115 0.000 0.966 60 D CB 1.301 42.146 40.800 0.075 0.000 1.156 60 D HN 0.604 nan 8.370 nan 0.000 0.494 61 Q N -0.279 119.565 119.800 0.075 0.000 2.475 61 Q HA -0.164 4.177 4.340 0.001 0.000 0.280 61 Q C -0.380 175.653 176.000 0.055 0.000 1.234 61 Q CA 0.341 56.178 55.803 0.057 0.000 0.873 61 Q CB -0.989 27.779 28.738 0.051 0.000 1.256 61 Q HN 0.376 nan 8.270 nan 0.000 0.475 62 I N 1.294 121.899 120.570 0.058 0.000 2.416 62 I HA 0.218 4.388 4.170 0.001 0.000 0.288 62 I C 0.946 177.079 176.117 0.026 0.000 1.051 62 I CA -0.277 61.045 61.300 0.038 0.000 1.375 62 I CB 0.648 38.669 38.000 0.035 0.000 1.407 62 I HN 0.163 nan 8.210 nan 0.000 0.516 63 I N 7.508 128.088 120.570 0.016 0.000 2.352 63 I HA 0.339 4.509 4.170 0.001 0.000 0.290 63 I C 0.086 176.209 176.117 0.009 0.000 1.036 63 I CA -0.028 61.280 61.300 0.014 0.000 1.336 63 I CB 0.949 38.956 38.000 0.011 0.000 1.407 63 I HN 0.439 nan 8.210 nan 0.000 0.497 64 I N 5.897 126.475 120.570 0.014 0.000 2.569 64 I HA 0.344 4.514 4.170 0.001 0.000 0.290 64 I C -0.830 175.299 176.117 0.021 0.000 1.088 64 I CA -0.536 60.771 61.300 0.013 0.000 1.047 64 I CB 2.067 40.074 38.000 0.012 0.000 1.237 64 I HN 0.498 nan 8.210 nan 0.000 0.421 65 E N 7.340 127.552 120.200 0.019 0.000 2.174 65 E HA 0.526 4.877 4.350 0.001 0.000 0.282 65 E C -1.378 175.245 176.600 0.038 0.000 0.992 65 E CA -0.235 56.183 56.400 0.030 0.000 0.803 65 E CB 1.084 30.794 29.700 0.016 0.000 1.090 65 E HN 0.496 nan 8.360 nan 0.000 0.396 66 I N 3.922 124.531 120.570 0.064 0.000 2.411 66 I HA 0.391 4.562 4.170 0.001 0.000 0.284 66 I C 0.138 176.318 176.117 0.105 0.000 1.012 66 I CA -0.828 60.510 61.300 0.063 0.000 1.119 66 I CB 1.671 39.697 38.000 0.045 0.000 1.261 66 I HN 0.773 nan 8.210 nan 0.000 0.448 67 A N 4.756 127.625 122.820 0.082 0.000 2.783 67 A HA -0.109 4.212 4.320 0.001 0.000 0.292 67 A C 1.476 179.158 177.584 0.162 0.000 1.495 67 A CA 1.045 53.148 52.037 0.110 0.000 0.787 67 A CB -1.842 17.223 19.000 0.109 0.000 1.017 67 A HN 1.869 nan 8.150 nan 0.000 0.516 68 G N -2.470 106.378 108.800 0.080 0.000 2.179 68 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 68 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 68 G C -0.068 174.761 174.900 -0.118 0.000 0.977 68 G CA 0.669 45.761 45.100 -0.014 0.000 0.641 68 G HN 1.550 nan 8.290 nan 0.000 0.533 69 H N 0.134 119.206 119.070 0.003 0.000 2.466 69 H HA 0.391 4.947 4.556 0.001 0.000 0.338 69 H C 0.033 175.363 175.328 0.003 0.000 1.091 69 H CA -0.560 55.490 56.048 0.003 0.000 1.207 69 H CB 1.712 31.476 29.762 0.004 0.000 1.466 69 H HN 0.220 nan 8.280 nan 0.000 0.493 70 K N 2.161 122.612 120.400 0.086 0.000 2.249 70 K HA 0.525 4.846 4.320 0.001 0.000 0.280 70 K C -0.995 175.642 176.600 0.063 0.000 1.033 70 K CA -0.390 55.931 56.287 0.056 0.000 0.946 70 K CB 0.605 33.121 32.500 0.027 0.000 1.005 70 K HN 0.704 nan 8.250 nan 0.000 0.469 71 A N 4.644 127.492 122.820 0.047 0.000 2.515 71 A HA 0.705 5.026 4.320 0.001 0.000 0.296 71 A C -1.153 176.449 177.584 0.030 0.000 1.094 71 A CA -0.913 51.147 52.037 0.038 0.000 0.718 71 A CB 1.031 20.052 19.000 0.035 0.000 1.307 71 A HN 0.713 nan 8.150 nan 0.000 0.408 72 I N 1.003 121.590 120.570 0.028 0.000 2.512 72 I HA 0.660 4.831 4.170 0.001 0.000 0.287 72 I C 0.411 176.546 176.117 0.030 0.000 1.069 72 I CA -0.146 61.170 61.300 0.028 0.000 1.056 72 I CB 2.088 40.103 38.000 0.025 0.000 1.229 72 I HN 1.019 nan 8.210 nan 0.000 0.429 73 G N 3.306 112.127 108.800 0.035 0.000 2.348 73 G HA2 0.302 4.263 3.960 0.001 0.000 0.296 73 G HA3 0.302 4.263 3.960 0.001 0.000 0.296 73 G C -1.313 173.618 174.900 0.052 0.000 1.258 73 G CA -0.482 44.642 45.100 0.039 0.000 0.868 73 G HN 0.300 nan 8.290 nan 0.000 0.488 74 T N 0.469 115.055 114.554 0.053 0.000 2.832 74 T HA 0.530 4.881 4.350 0.001 0.000 0.296 74 T C -0.240 174.504 174.700 0.073 0.000 0.968 74 T CA -0.014 62.128 62.100 0.071 0.000 1.107 74 T CB 1.315 70.219 68.868 0.060 0.000 0.916 74 T HN 0.561 nan 8.240 nan 0.000 0.517 75 V N 5.254 125.232 119.914 0.106 0.000 2.487 75 V HA 0.426 4.546 4.120 0.001 0.000 0.298 75 V C -0.120 176.066 176.094 0.153 0.000 1.028 75 V CA -0.905 61.455 62.300 0.099 0.000 0.860 75 V CB 1.541 33.406 31.823 0.069 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 4.807 126.090 121.223 0.099 0.000 2.334 76 L HA 0.648 4.989 4.340 0.001 0.000 0.277 76 L C -0.474 176.442 176.870 0.078 0.000 1.075 76 L CA -0.763 54.131 54.840 0.090 0.000 0.804 76 L CB 1.694 43.777 42.059 0.040 0.000 1.174 76 L HN 0.324 nan 8.230 nan 0.000 0.438 77 V N 1.709 121.667 119.914 0.074 0.000 2.417 77 V HA 0.896 5.017 4.120 0.001 0.000 0.291 77 V C 0.384 176.439 176.094 -0.065 0.000 1.024 77 V CA -0.194 62.111 62.300 0.008 0.000 0.861 77 V CB 1.260 33.106 31.823 0.039 0.000 0.985 77 V HN 0.994 nan 8.190 nan 0.000 0.436 78 G N 5.038 113.804 108.800 -0.058 0.000 2.488 78 G HA2 0.516 4.477 3.960 0.001 0.000 0.301 78 G HA3 0.516 4.477 3.960 0.001 0.000 0.301 78 G C -3.126 171.744 174.900 -0.049 0.000 1.339 78 G CA -0.637 44.423 45.100 -0.066 0.000 0.803 78 G HN 0.383 nan 8.290 nan 0.000 0.482 79 P HA 0.181 nan 4.420 nan 0.000 0.218 79 P C 0.176 177.459 177.300 -0.029 0.000 1.793 79 P CA 0.183 63.263 63.100 -0.033 0.000 0.941 79 P CB -0.034 31.649 31.700 -0.028 0.000 1.919 80 T N 2.183 116.720 114.554 -0.029 0.000 2.869 80 T HA 0.246 4.597 4.350 0.001 0.000 0.295 80 T C -1.298 173.387 174.700 -0.025 0.000 0.987 80 T CA -1.901 60.183 62.100 -0.027 0.000 1.109 80 T CB 0.667 69.520 68.868 -0.024 0.000 0.932 80 T HN 0.042 nan 8.240 nan 0.000 0.518 81 P HA 0.120 nan 4.420 nan 0.000 0.226 81 P C 0.052 177.341 177.300 -0.018 0.000 1.153 81 P CA 0.376 63.463 63.100 -0.021 0.000 0.777 81 P CB 0.233 31.920 31.700 -0.022 0.000 0.794 82 V N -0.193 119.710 119.914 -0.018 0.000 2.932 82 V HA 0.353 4.474 4.120 0.001 0.000 0.307 82 V C -1.268 174.817 176.094 -0.015 0.000 1.147 82 V CA -1.083 61.208 62.300 -0.015 0.000 0.951 82 V CB 2.072 33.887 31.823 -0.013 0.000 1.031 82 V HN -0.223 nan 8.190 nan 0.000 0.426 83 N N 4.969 123.661 118.700 -0.013 0.000 2.458 83 N HA 0.410 5.151 4.740 0.001 0.000 0.258 83 N C -0.681 174.823 175.510 -0.010 0.000 1.219 83 N CA 0.506 53.548 53.050 -0.012 0.000 0.902 83 N CB 0.684 39.165 38.487 -0.011 0.000 1.076 83 N HN 0.627 nan 8.380 nan 0.000 0.455 84 I N 2.637 123.201 120.570 -0.009 0.000 2.533 84 I HA 0.281 4.452 4.170 0.001 0.000 0.290 84 I C -0.500 175.615 176.117 -0.004 0.000 1.056 84 I CA -0.766 60.529 61.300 -0.008 0.000 1.057 84 I CB 1.901 39.895 38.000 -0.010 0.000 1.240 84 I HN 0.159 nan 8.210 nan 0.000 0.423 85 I N 5.240 125.808 120.570 -0.004 0.000 2.297 85 I HA 0.375 4.545 4.170 0.001 0.000 0.291 85 I C 0.820 176.935 176.117 -0.003 0.000 1.033 85 I CA 0.026 61.325 61.300 -0.001 0.000 1.253 85 I CB 0.476 38.475 38.000 -0.002 0.000 1.396 85 I HN 0.614 nan 8.210 nan 0.000 0.476 86 G N 5.755 114.555 108.800 0.000 0.000 2.557 86 G HA2 0.392 4.353 3.960 0.001 0.000 0.302 86 G HA3 0.392 4.353 3.960 0.001 0.000 0.302 86 G C 0.839 175.739 174.900 0.000 0.000 1.311 86 G CA -0.535 44.565 45.100 -0.000 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.129 120.629 120.500 0.001 0.000 2.152 87 R HA -0.117 4.223 4.340 0.001 0.000 0.232 87 R C 2.389 178.691 176.300 0.003 0.000 1.117 87 R CA 1.277 57.377 56.100 0.000 0.000 0.981 87 R CB -0.144 30.157 30.300 0.002 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.324 120.029 118.700 0.008 0.000 2.205 88 N HA -0.202 4.539 4.740 0.001 0.000 0.186 88 N C 1.510 177.026 175.510 0.011 0.000 1.015 88 N CA 1.515 54.572 53.050 0.011 0.000 0.862 88 N CB -0.272 38.225 38.487 0.017 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.280 120.948 121.223 0.008 0.000 2.470 89 L HA 0.221 4.562 4.340 0.001 0.000 0.219 89 L C 2.427 179.295 176.870 -0.003 0.000 1.071 89 L CA -0.027 54.818 54.840 0.007 0.000 0.850 89 L CB -0.148 41.918 42.059 0.011 0.000 1.040 89 L HN -0.015 nan 8.230 nan 0.000 0.475 90 L N 0.292 121.510 121.223 -0.009 0.000 2.079 90 L HA -0.198 4.143 4.340 0.001 0.000 0.210 90 L C 2.840 179.694 176.870 -0.026 0.000 1.081 90 L CA 2.024 56.850 54.840 -0.022 0.000 0.752 90 L CB -0.979 41.068 42.059 -0.020 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.518 111.028 114.554 -0.014 0.000 2.867 91 T HA -0.216 4.135 4.350 0.001 0.000 0.268 91 T C 1.748 176.441 174.700 -0.011 0.000 1.057 91 T CA 0.961 63.053 62.100 -0.013 0.000 1.136 91 T CB -0.266 68.599 68.868 -0.004 0.000 0.874 91 T HN 0.390 nan 8.240 nan 0.000 0.466 92 Q N 0.900 120.697 119.800 -0.005 0.000 2.224 92 Q HA 0.095 4.436 4.340 0.001 0.000 0.203 92 Q C 2.364 178.365 176.000 0.002 0.000 0.970 92 Q CA 1.347 57.153 55.803 0.005 0.000 0.865 92 Q CB -0.420 28.327 28.738 0.015 0.000 0.922 92 Q HN 0.856 nan 8.270 nan 0.000 0.445 93 I N -3.885 116.668 120.570 -0.028 0.000 3.793 93 I HA 0.331 4.501 4.170 0.001 0.000 0.315 93 I C 0.845 176.880 176.117 -0.138 0.000 1.275 93 I CA 0.584 61.833 61.300 -0.086 0.000 1.214 93 I CB -0.007 37.904 38.000 -0.148 0.000 1.018 93 I HN 0.144 nan 8.210 nan 0.000 0.439 94 G N 1.745 110.501 108.800 -0.073 0.000 2.160 94 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 94 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 94 G C 0.335 175.190 174.900 -0.075 0.000 1.022 94 G CA 0.040 45.103 45.100 -0.062 0.000 0.741 94 G HN 0.953 nan 8.290 nan 0.000 0.508 95 A N 0.172 122.944 122.820 -0.079 0.000 2.401 95 A HA 0.804 5.124 4.320 0.001 0.000 0.259 95 A C 0.814 178.375 177.584 -0.039 0.000 1.103 95 A CA 1.100 53.097 52.037 -0.067 0.000 0.789 95 A CB 0.489 19.450 19.000 -0.066 0.000 1.035 95 A HN 1.863 nan 8.150 nan 0.000 0.491 96 T N 0.208 114.743 114.554 -0.032 0.000 2.906 96 T HA 0.663 5.014 4.350 0.001 0.000 0.295 96 T C -0.479 174.217 174.700 -0.007 0.000 1.075 96 T CA -0.731 61.357 62.100 -0.020 0.000 1.005 96 T CB 0.853 69.706 68.868 -0.025 0.000 1.136 96 T HN 0.426 nan 8.240 nan 0.000 0.498 97 L N 2.060 123.289 121.223 0.010 0.000 2.312 97 L HA 0.571 4.912 4.340 0.001 0.000 0.281 97 L C -0.351 176.540 176.870 0.035 0.000 1.070 97 L CA -0.713 54.155 54.840 0.047 0.000 0.805 97 L CB 0.947 43.063 42.059 0.095 0.000 1.174 97 L HN 0.737 nan 8.230 nan 0.000 0.434 98 N N 2.808 121.553 118.700 0.075 0.000 2.260 98 N HA 0.752 5.493 4.740 0.001 0.000 0.293 98 N C -1.215 174.381 175.510 0.143 0.000 1.058 98 N CA -0.475 52.579 53.050 0.005 0.000 0.824 98 N CB 2.129 40.609 38.487 -0.012 0.000 1.551 98 N HN 0.408 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574