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 3dcx_1_C DATA FIRST_RESID 10 DATA SEQUENCE NAAEVNLDEL AQELGPIXGD NEQLALAYRV IRDXFVFTNK RLILIDKQGV DATA SEQUENCE TGKKVSYHSV PYKAITHFEV ETAGTFDXDA ELKLWISGQK DPLVKELKKG DATA SEQUENCE TDVVGIQKTI ANFSL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.504 175.510 -0.009 0.000 1.280 10 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 10 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 11 A N 1.702 124.512 122.820 -0.017 0.000 2.312 11 A HA 0.922 5.242 4.320 0.001 0.000 0.326 11 A C -0.142 177.500 177.584 0.097 0.000 1.172 11 A CA -0.291 51.760 52.037 0.023 0.000 0.821 11 A CB 0.937 19.896 19.000 -0.067 0.000 1.166 11 A HN 0.689 nan 8.150 nan 0.000 0.493 12 A N 1.868 124.777 122.820 0.148 0.000 2.324 12 A HA 0.631 4.951 4.320 0.001 0.000 0.330 12 A C -0.108 177.613 177.584 0.228 0.000 1.165 12 A CA -0.653 51.475 52.037 0.152 0.000 0.813 12 A CB 0.323 19.379 19.000 0.093 0.000 1.197 12 A HN 0.848 nan 8.150 nan 0.000 0.484 13 E N 0.548 120.852 120.200 0.172 0.000 2.373 13 E HA 0.395 4.746 4.350 0.001 0.000 0.267 13 E C -0.874 175.735 176.600 0.015 0.000 1.032 13 E CA -0.386 56.052 56.400 0.063 0.000 0.889 13 E CB 1.123 30.848 29.700 0.043 0.000 0.984 13 E HN 0.294 nan 8.360 nan 0.000 0.425 14 V N 2.903 122.789 119.914 -0.046 0.000 2.513 14 V HA 0.107 4.228 4.120 0.001 0.000 0.299 14 V C 0.218 176.297 176.094 -0.024 0.000 1.035 14 V CA -0.997 61.294 62.300 -0.016 0.000 0.889 14 V CB 1.637 33.457 31.823 -0.005 0.000 0.988 14 V HN 0.669 nan 8.190 nan 0.000 0.440 15 N N 3.797 122.493 118.700 -0.006 0.000 2.452 15 N HA 0.150 4.890 4.740 0.001 0.000 0.266 15 N C 0.761 176.268 175.510 -0.004 0.000 1.175 15 N CA -0.056 52.992 53.050 -0.005 0.000 0.945 15 N CB 1.140 39.629 38.487 0.003 0.000 1.063 15 N HN 0.659 nan 8.380 nan 0.000 0.472 16 L N 2.564 123.783 121.223 -0.007 0.000 2.240 16 L HA -0.065 4.275 4.340 0.001 0.000 0.211 16 L C 1.442 178.311 176.870 -0.000 0.000 1.106 16 L CA 0.518 55.355 54.840 -0.004 0.000 0.793 16 L CB -0.160 41.897 42.059 -0.003 0.000 0.927 16 L HN 0.489 nan 8.230 nan 0.000 0.446 17 D N 0.219 120.620 120.400 0.000 0.000 2.117 17 D HA -0.163 4.477 4.640 0.001 0.000 0.198 17 D C 2.093 178.394 176.300 0.001 0.000 0.982 17 D CA 1.025 55.026 54.000 0.001 0.000 0.828 17 D CB 0.017 40.818 40.800 0.001 0.000 0.967 17 D HN 0.309 nan 8.370 nan 0.000 0.464 18 E N 0.399 120.601 120.200 0.003 0.000 2.051 18 E HA -0.137 4.213 4.350 0.001 0.000 0.192 18 E C 2.261 178.865 176.600 0.007 0.000 0.991 18 E CA 0.329 56.732 56.400 0.006 0.000 0.799 18 E CB -0.285 29.420 29.700 0.008 0.000 0.748 18 E HN 0.178 nan 8.360 nan 0.000 0.449 19 L N 1.126 122.354 121.223 0.008 0.000 2.046 19 L HA -0.080 4.261 4.340 0.001 0.000 0.208 19 L C 2.288 179.161 176.870 0.006 0.000 1.077 19 L CA 1.865 56.712 54.840 0.012 0.000 0.747 19 L CB -0.739 41.327 42.059 0.012 0.000 0.896 19 L HN 0.027 nan 8.230 nan 0.000 0.432 20 A N -1.265 121.555 122.820 -0.001 0.000 1.948 20 A HA -0.252 4.068 4.320 0.001 0.000 0.220 20 A C 2.164 179.742 177.584 -0.010 0.000 1.177 20 A CA 1.732 53.765 52.037 -0.007 0.000 0.636 20 A CB -0.517 18.478 19.000 -0.008 0.000 0.815 20 A HN 0.578 nan 8.150 nan 0.000 0.449 21 Q N -0.724 119.073 119.800 -0.005 0.000 2.079 21 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 21 Q C 2.016 178.011 176.000 -0.008 0.000 0.974 21 Q CA 1.851 57.650 55.803 -0.007 0.000 0.840 21 Q CB -0.397 28.339 28.738 -0.003 0.000 0.898 21 Q HN 0.848 nan 8.270 nan 0.000 0.430 22 E N 0.757 120.957 120.200 -0.000 0.000 2.028 22 E HA -0.096 4.255 4.350 0.001 0.000 0.191 22 E C 1.836 178.430 176.600 -0.011 0.000 0.988 22 E CA 1.048 57.450 56.400 0.005 0.000 0.799 22 E CB -0.219 29.497 29.700 0.027 0.000 0.755 22 E HN 0.291 nan 8.360 nan 0.000 0.447 23 L N -0.300 120.916 121.223 -0.012 0.000 2.492 23 L HA 0.206 4.546 4.340 0.001 0.000 0.223 23 L C 2.279 179.113 176.870 -0.059 0.000 1.132 23 L CA 0.365 55.181 54.840 -0.039 0.000 0.850 23 L CB -0.437 41.612 42.059 -0.015 0.000 0.966 23 L HN 0.302 nan 8.230 nan 0.000 0.454 24 G N 1.874 110.648 108.800 -0.043 0.000 2.547 24 G HA2 -0.245 3.715 3.960 0.001 0.000 0.221 24 G HA3 -0.245 3.715 3.960 0.001 0.000 0.221 24 G C -0.430 174.438 174.900 -0.054 0.000 1.140 24 G CA 0.821 45.895 45.100 -0.042 0.000 0.760 24 G HN 0.372 nan 8.290 nan 0.000 0.583 25 P HA 0.119 nan 4.420 nan 0.000 0.225 25 P C 0.920 178.168 177.300 -0.087 0.000 1.148 25 P CA 0.575 63.633 63.100 -0.070 0.000 0.779 25 P CB -0.006 31.650 31.700 -0.074 0.000 0.780 29 D N 0.240 120.624 120.400 -0.027 0.000 2.182 29 D HA -0.125 4.515 4.640 0.001 0.000 0.201 29 D C 1.499 177.788 176.300 -0.019 0.000 0.986 29 D CA 1.324 55.311 54.000 -0.021 0.000 0.847 29 D CB 0.326 41.116 40.800 -0.017 0.000 0.942 29 D HN 0.353 nan 8.370 nan 0.000 0.467 30 N N 0.344 119.032 118.700 -0.019 0.000 2.273 30 N HA -0.019 4.721 4.740 0.001 0.000 0.231 30 N C -0.633 174.862 175.510 -0.024 0.000 1.134 30 N CA -0.087 52.954 53.050 -0.016 0.000 0.856 30 N CB 0.345 38.826 38.487 -0.009 0.000 1.068 30 N HN 0.136 nan 8.380 nan 0.000 0.510 31 E N 0.374 120.554 120.200 -0.034 0.000 2.214 31 E HA 0.214 4.565 4.350 0.001 0.000 0.274 31 E C -0.848 175.723 176.600 -0.048 0.000 0.977 31 E CA -0.586 55.784 56.400 -0.050 0.000 0.827 31 E CB 0.731 30.397 29.700 -0.057 0.000 1.130 31 E HN 0.234 nan 8.360 nan 0.000 0.394 32 Q N 3.912 123.674 119.800 -0.063 0.000 2.389 32 Q HA 0.355 4.695 4.340 0.001 0.000 0.277 32 Q C -0.952 175.017 176.000 -0.051 0.000 1.082 32 Q CA -0.927 54.849 55.803 -0.044 0.000 0.810 32 Q CB 1.281 30.006 28.738 -0.022 0.000 1.374 32 Q HN 0.526 nan 8.270 nan 0.000 0.422 33 L N 1.353 122.563 121.223 -0.022 0.000 2.380 33 L HA 0.415 4.755 4.340 0.001 0.000 0.273 33 L C 0.742 177.629 176.870 0.028 0.000 1.138 33 L CA 0.066 54.905 54.840 -0.002 0.000 0.832 33 L CB 1.039 43.100 42.059 0.002 0.000 1.124 33 L HN 1.013 nan 8.230 nan 0.000 0.454 34 A N 3.940 126.804 122.820 0.074 0.000 1.999 34 A HA 0.425 4.745 4.320 0.001 0.000 0.200 34 A C 0.004 177.643 177.584 0.092 0.000 1.363 34 A CA 0.382 52.495 52.037 0.127 0.000 0.844 34 A CB 0.630 19.791 19.000 0.268 0.000 0.954 34 A HN 0.478 nan 8.150 nan 0.000 0.481 35 L N -2.202 119.091 121.223 0.118 0.000 2.643 35 L HA 0.691 5.031 4.340 0.001 0.000 0.256 35 L C -1.488 175.448 176.870 0.109 0.000 0.931 35 L CA 0.300 55.159 54.840 0.032 0.000 0.895 35 L CB 1.680 43.704 42.059 -0.059 0.000 1.430 35 L HN 0.630 nan 8.230 nan 0.000 0.419 36 A N 2.825 125.563 122.820 -0.135 0.000 2.547 36 A HA 0.810 5.130 4.320 0.001 0.000 0.297 36 A C -2.274 175.137 177.584 -0.287 0.000 1.056 36 A CA -0.362 51.634 52.037 -0.068 0.000 0.688 36 A CB 1.183 20.181 19.000 -0.003 0.000 1.282 36 A HN 0.536 nan 8.150 nan 0.000 0.400 37 Y N 0.477 120.907 120.300 0.217 0.000 2.462 37 Y HA 0.736 5.287 4.550 0.001 0.000 0.346 37 Y C 0.380 176.350 175.900 0.116 0.000 0.976 37 Y CA -0.554 57.639 58.100 0.156 0.000 1.044 37 Y CB 2.094 40.655 38.460 0.168 0.000 1.230 37 Y HN 0.790 nan 8.280 nan 0.000 0.455 38 R N 2.031 122.673 120.500 0.237 0.000 2.534 38 R HA 0.828 5.168 4.340 0.001 0.000 0.301 38 R C -2.279 174.086 176.300 0.108 0.000 0.961 38 R CA -0.646 55.537 56.100 0.138 0.000 0.871 38 R CB 1.406 31.760 30.300 0.090 0.000 1.170 38 R HN 0.584 nan 8.270 nan 0.000 0.446 39 V N 7.558 127.515 119.914 0.072 0.000 2.482 39 V HA 0.295 4.416 4.120 0.001 0.000 0.295 39 V C 0.766 176.874 176.094 0.023 0.000 1.026 39 V CA -0.680 61.643 62.300 0.038 0.000 0.856 39 V CB 1.168 33.002 31.823 0.018 0.000 1.001 39 V HN 0.876 nan 8.190 nan 0.000 0.424 40 I N 3.003 123.585 120.570 0.018 0.000 4.906 40 I HA -0.362 3.808 4.170 0.001 0.000 0.038 40 I C 1.727 177.852 176.117 0.013 0.000 0.635 40 I CA 1.605 62.912 61.300 0.011 0.000 0.214 40 I CB -1.182 36.820 38.000 0.003 0.000 0.324 40 I HN 0.716 nan 8.210 nan 0.000 0.150 41 R N 0.709 121.212 120.500 0.004 0.000 2.437 41 R HA 0.161 4.501 4.340 0.001 0.000 0.257 41 R C -0.284 176.011 176.300 -0.009 0.000 0.927 41 R CA -0.206 55.894 56.100 -0.000 0.000 1.078 41 R CB 0.353 30.648 30.300 -0.008 0.000 1.161 41 R HN 0.560 nan 8.270 nan 0.000 0.529 45 V N 6.160 125.864 119.914 -0.350 0.000 2.384 45 V HA 0.450 4.570 4.120 0.001 0.000 0.287 45 V C -0.554 175.311 176.094 -0.381 0.000 1.020 45 V CA -0.600 61.584 62.300 -0.193 0.000 0.850 45 V CB 1.391 33.140 31.823 -0.124 0.000 0.987 45 V HN 0.480 nan 8.190 nan 0.000 0.436 46 F N 3.210 123.125 119.950 -0.058 0.000 2.405 46 F HA 0.584 5.111 4.527 0.000 0.000 0.355 46 F C 0.941 176.734 175.800 -0.012 0.000 1.121 46 F CA -0.364 57.647 58.000 0.018 0.000 1.112 46 F CB 1.658 40.770 39.000 0.187 0.000 1.126 46 F HN 0.602 nan 8.300 nan 0.000 0.481 47 T N -1.088 113.501 114.554 0.058 0.000 2.922 47 T HA 0.213 4.563 4.350 0.001 0.000 0.281 47 T C 1.047 175.635 174.700 -0.188 0.000 1.005 47 T CA -0.779 61.289 62.100 -0.053 0.000 0.982 47 T CB 1.158 69.962 68.868 -0.106 0.000 1.158 47 T HN 0.545 nan 8.240 nan 0.000 0.566 48 N N 0.231 118.672 118.700 -0.432 0.000 2.515 48 N HA -0.026 4.714 4.740 0.001 0.000 0.185 48 N C 0.896 176.192 175.510 -0.357 0.000 1.109 48 N CA 0.388 52.858 53.050 -0.967 0.000 0.903 48 N CB -0.077 38.015 38.487 -0.658 0.000 0.969 48 N HN 0.482 nan 8.380 nan 0.000 0.450 49 K N -0.029 120.321 120.400 -0.083 0.000 2.435 49 K HA 0.184 4.504 4.320 0.001 0.000 0.199 49 K C 0.457 176.984 176.600 -0.122 0.000 1.153 49 K CA 0.179 56.474 56.287 0.013 0.000 0.974 49 K CB 1.408 33.879 32.500 -0.048 0.000 0.997 49 K HN 0.478 nan 8.250 nan 0.000 0.547 50 R N -0.489 119.762 120.500 -0.415 0.000 2.712 50 R HA 0.412 4.753 4.340 0.001 0.000 0.272 50 R C -1.120 174.700 176.300 -0.801 0.000 1.032 50 R CA -0.822 54.823 56.100 -0.758 0.000 0.874 50 R CB 0.512 30.590 30.300 -0.369 0.000 1.256 50 R HN -0.194 nan 8.270 nan 0.000 0.468 51 L N 1.850 122.585 121.223 -0.813 0.000 2.350 51 L HA 0.490 4.831 4.340 0.001 0.000 0.275 51 L C -0.136 176.418 176.870 -0.527 0.000 1.099 51 L CA -0.720 53.686 54.840 -0.724 0.000 0.808 51 L CB 0.910 42.480 42.059 -0.814 0.000 1.149 51 L HN 0.438 nan 8.230 nan 0.000 0.442 52 I N 4.044 124.324 120.570 -0.484 0.000 2.382 52 I HA 0.282 4.452 4.170 0.001 0.000 0.286 52 I C -0.800 175.110 176.117 -0.345 0.000 1.002 52 I CA -0.547 60.577 61.300 -0.293 0.000 1.135 52 I CB 1.748 39.673 38.000 -0.125 0.000 1.288 52 I HN 0.339 nan 8.210 nan 0.000 0.448 53 L N 7.652 128.715 121.223 -0.267 0.000 2.265 53 L HA 0.476 4.816 4.340 0.001 0.000 0.289 53 L C -0.236 176.564 176.870 -0.117 0.000 1.033 53 L CA 0.063 54.786 54.840 -0.195 0.000 0.814 53 L CB 0.850 42.813 42.059 -0.160 0.000 1.203 53 L HN 0.443 nan 8.230 nan 0.000 0.423 54 I N 2.819 123.308 120.570 -0.135 0.000 2.330 54 I HA 0.316 4.486 4.170 0.001 0.000 0.289 54 I C -0.671 175.333 176.117 -0.187 0.000 1.001 54 I CA -0.410 60.733 61.300 -0.261 0.000 1.193 54 I CB 1.575 39.402 38.000 -0.289 0.000 1.345 54 I HN 0.474 nan 8.210 nan 0.000 0.461 55 D N 7.546 127.821 120.400 -0.208 0.000 2.492 55 D HA 0.382 5.022 4.640 0.001 0.000 0.248 55 D C -0.977 175.242 176.300 -0.135 0.000 1.101 55 D CA -0.503 53.424 54.000 -0.120 0.000 0.840 55 D CB 1.308 42.068 40.800 -0.068 0.000 1.209 55 D HN 0.364 nan 8.370 nan 0.000 0.524 56 K N 2.612 122.954 120.400 -0.097 0.000 2.270 56 K HA 0.269 4.589 4.320 0.001 0.000 0.255 56 K C -0.124 176.450 176.600 -0.043 0.000 0.936 56 K CA -0.990 55.253 56.287 -0.074 0.000 0.809 56 K CB 2.273 34.733 32.500 -0.066 0.000 1.131 56 K HN 0.428 nan 8.250 nan 0.000 0.427 57 Q N 1.952 121.733 119.800 -0.031 0.000 2.324 57 Q HA 0.300 4.641 4.340 0.001 0.000 0.257 57 Q C 0.319 176.309 176.000 -0.016 0.000 1.080 57 Q CA 0.269 56.059 55.803 -0.021 0.000 0.907 57 Q CB 0.253 28.981 28.738 -0.016 0.000 1.274 57 Q HN 0.801 nan 8.270 nan 0.000 0.434 58 G N 1.612 110.403 108.800 -0.014 0.000 2.539 58 G HA2 -0.340 3.620 3.960 0.001 0.000 0.256 58 G HA3 -0.340 3.620 3.960 0.001 0.000 0.256 58 G C 0.496 175.391 174.900 -0.008 0.000 1.233 58 G CA 0.307 45.401 45.100 -0.009 0.000 0.936 58 G HN 1.227 nan 8.290 nan 0.000 0.571 59 V N -3.960 115.952 119.914 -0.004 0.000 3.307 59 V HA 0.537 4.657 4.120 0.001 0.000 0.253 59 V C 1.745 177.839 176.094 -0.000 0.000 1.149 59 V CA 2.510 64.809 62.300 -0.001 0.000 1.112 59 V CB 0.588 32.411 31.823 0.001 0.000 0.777 59 V HN 1.489 nan 8.190 nan 0.000 0.464 60 T N 0.074 114.628 114.554 -0.001 0.000 3.130 60 T HA 0.341 4.692 4.350 0.001 0.000 0.288 60 T C 1.018 175.718 174.700 -0.000 0.000 0.936 60 T CA 0.436 62.536 62.100 0.001 0.000 0.897 60 T CB -0.316 68.553 68.868 0.002 0.000 1.178 60 T HN 0.723 nan 8.240 nan 0.000 0.543 61 G N 1.512 110.309 108.800 -0.003 0.000 2.202 61 G HA2 0.371 4.331 3.960 0.001 0.000 0.251 61 G HA3 0.371 4.331 3.960 0.001 0.000 0.251 61 G C 1.024 175.922 174.900 -0.003 0.000 1.219 61 G CA 0.533 45.630 45.100 -0.004 0.000 0.943 61 G HN 0.546 nan 8.290 nan 0.000 0.465 62 K N 2.413 122.814 120.400 0.001 0.000 2.211 62 K HA -0.002 4.319 4.320 0.001 0.000 0.203 62 K C 1.464 178.070 176.600 0.010 0.000 1.050 62 K CA 1.651 57.943 56.287 0.007 0.000 0.945 62 K CB -0.401 32.105 32.500 0.009 0.000 0.732 62 K HN 0.883 nan 8.250 nan 0.000 0.451 63 K N 0.095 120.497 120.400 0.004 0.000 2.270 63 K HA 0.428 4.749 4.320 0.001 0.000 0.276 63 K C -0.751 175.842 176.600 -0.011 0.000 1.023 63 K CA -0.473 55.816 56.287 0.004 0.000 0.955 63 K CB 1.537 34.037 32.500 -0.001 0.000 0.975 63 K HN -0.032 nan 8.250 nan 0.000 0.471 64 V N 1.467 121.378 119.914 -0.006 0.000 2.971 64 V HA 0.371 4.492 4.120 0.001 0.000 0.309 64 V C -1.154 174.901 176.094 -0.064 0.000 1.130 64 V CA -1.016 61.240 62.300 -0.072 0.000 0.964 64 V CB 2.044 33.822 31.823 -0.074 0.000 1.029 64 V HN 0.922 nan 8.190 nan 0.000 0.427 65 S N 2.187 117.784 115.700 -0.172 0.000 2.502 65 S HA 0.739 5.210 4.470 0.001 0.000 0.304 65 S C -1.662 172.784 174.600 -0.257 0.000 1.097 65 S CA -0.341 57.799 58.200 -0.101 0.000 1.045 65 S CB 0.718 63.884 63.200 -0.058 0.000 1.019 65 S HN 0.522 nan 8.310 nan 0.000 0.481 66 Y N 3.810 124.103 120.300 -0.011 0.000 2.587 66 Y HA 0.313 4.864 4.550 0.001 0.000 0.328 66 Y C 0.343 176.251 175.900 0.014 0.000 0.980 66 Y CA -0.657 57.437 58.100 -0.011 0.000 1.272 66 Y CB 0.632 39.074 38.460 -0.030 0.000 1.094 66 Y HN 0.746 nan 8.280 nan 0.000 0.503 67 H N 1.836 120.904 119.070 -0.003 0.000 2.556 67 H HA 0.475 5.032 4.556 0.000 0.000 0.310 67 H C -0.513 174.766 175.328 -0.082 0.000 1.057 67 H CA -0.499 55.527 56.048 -0.037 0.000 1.264 67 H CB 0.751 30.479 29.762 -0.057 0.000 1.404 67 H HN 0.538 nan 8.280 nan 0.000 0.462 68 S N 4.556 120.403 115.700 0.245 0.000 2.457 68 S HA 0.234 4.704 4.470 0.001 0.000 0.289 68 S C -0.550 174.071 174.600 0.035 0.000 1.163 68 S CA -0.766 57.460 58.200 0.044 0.000 1.078 68 S CB 1.280 64.478 63.200 -0.005 0.000 0.987 68 S HN 0.446 nan 8.310 nan 0.000 0.482 69 V N 6.291 126.105 119.914 -0.166 0.000 2.305 69 V HA 0.307 4.427 4.120 0.001 0.000 0.275 69 V C -2.431 173.509 176.094 -0.257 0.000 1.020 69 V CA -2.144 60.043 62.300 -0.188 0.000 0.811 69 V CB 0.837 32.489 31.823 -0.284 0.000 1.031 69 V HN 0.595 nan 8.190 nan 0.000 0.439 70 P HA 0.091 nan 4.420 nan 0.000 0.267 70 P C 0.209 177.440 177.300 -0.116 0.000 1.200 70 P CA 0.107 63.110 63.100 -0.162 0.000 0.772 70 P CB 0.579 32.253 31.700 -0.043 0.000 0.855 71 Y N 1.250 121.560 120.300 0.017 0.000 2.224 71 Y HA -0.232 4.318 4.550 0.001 0.000 0.289 71 Y C 2.690 178.636 175.900 0.077 0.000 1.146 71 Y CA 1.917 60.049 58.100 0.052 0.000 1.182 71 Y CB -1.052 37.462 38.460 0.089 0.000 0.983 71 Y HN 0.225 nan 8.280 nan 0.000 0.524 72 K N 0.743 121.270 120.400 0.213 0.000 2.218 72 K HA -0.152 4.169 4.320 0.001 0.000 0.205 72 K C 1.900 178.580 176.600 0.133 0.000 1.046 72 K CA 1.117 57.497 56.287 0.154 0.000 0.933 72 K CB -0.963 31.605 32.500 0.113 0.000 0.728 72 K HN 0.409 nan 8.250 nan 0.000 0.454 73 A N 0.019 122.905 122.820 0.111 0.000 2.218 73 A HA 0.375 4.696 4.320 0.001 0.000 0.209 73 A C 1.043 178.713 177.584 0.143 0.000 1.168 73 A CA 0.213 52.313 52.037 0.105 0.000 0.804 73 A CB -0.269 18.772 19.000 0.067 0.000 0.834 73 A HN 0.520 nan 8.150 nan 0.000 0.482 74 I N 1.819 122.495 120.570 0.177 0.000 2.347 74 I HA 0.031 4.202 4.170 0.001 0.000 0.294 74 I C 1.666 177.964 176.117 0.303 0.000 1.090 74 I CA 0.125 61.569 61.300 0.241 0.000 1.314 74 I CB 1.103 39.257 38.000 0.256 0.000 1.423 74 I HN 0.348 nan 8.210 nan 0.000 0.503 75 T N 1.853 116.603 114.554 0.328 0.000 3.035 75 T HA 0.042 4.392 4.350 0.001 0.000 0.259 75 T C 0.391 175.331 174.700 0.401 0.000 1.078 75 T CA 0.515 62.806 62.100 0.319 0.000 1.132 75 T CB -0.167 68.878 68.868 0.295 0.000 0.900 75 T HN 0.771 nan 8.240 nan 0.000 0.480 76 H N -0.885 118.352 119.070 0.278 0.000 3.003 76 H HA 0.589 5.145 4.556 0.000 0.000 0.327 76 H C -1.387 174.268 175.328 0.546 0.000 1.353 76 H CA -1.768 54.400 56.048 0.200 0.000 1.142 76 H CB 0.817 30.510 29.762 -0.114 0.000 1.864 76 H HN 0.234 nan 8.280 nan 0.000 0.529 77 F N -1.385 118.752 119.950 0.312 0.000 2.693 77 F HA 0.710 5.237 4.527 0.000 0.000 0.309 77 F C -1.595 174.388 175.800 0.306 0.000 1.129 77 F CA -0.935 57.266 58.000 0.334 0.000 0.948 77 F CB 2.304 41.440 39.000 0.227 0.000 1.315 77 F HN 0.872 nan 8.300 nan 0.000 0.447 78 E N 1.449 121.918 120.200 0.448 0.000 2.321 78 E HA 0.641 4.991 4.350 0.001 0.000 0.278 78 E C -2.270 174.465 176.600 0.225 0.000 0.902 78 E CA -0.877 55.691 56.400 0.280 0.000 0.758 78 E CB 2.984 32.892 29.700 0.346 0.000 1.213 78 E HN 0.682 nan 8.360 nan 0.000 0.426 79 V N 3.589 123.604 119.914 0.168 0.000 2.448 79 V HA 0.380 4.500 4.120 0.001 0.000 0.295 79 V C -0.426 175.709 176.094 0.068 0.000 1.025 79 V CA -0.628 61.737 62.300 0.109 0.000 0.859 79 V CB 1.573 33.461 31.823 0.108 0.000 0.988 79 V HN 0.682 nan 8.190 nan 0.000 0.431 80 E N 2.707 122.933 120.200 0.044 0.000 2.187 80 E HA 0.617 4.967 4.350 0.001 0.000 0.268 80 E C -1.008 175.596 176.600 0.007 0.000 0.896 80 E CA -0.425 55.991 56.400 0.027 0.000 0.766 80 E CB 1.752 31.470 29.700 0.030 0.000 1.142 80 E HN 0.697 nan 8.360 nan 0.000 0.408 81 T N 2.795 117.348 114.554 -0.001 0.000 2.855 81 T HA 0.394 4.744 4.350 0.001 0.000 0.281 81 T C 0.841 175.531 174.700 -0.017 0.000 1.007 81 T CA -0.164 61.928 62.100 -0.013 0.000 1.009 81 T CB 1.710 70.565 68.868 -0.021 0.000 0.983 81 T HN 0.601 nan 8.240 nan 0.000 0.455 82 A N 2.449 125.259 122.820 -0.016 0.000 1.902 82 A HA 0.443 4.763 4.320 0.001 0.000 0.217 82 A C 1.229 178.802 177.584 -0.018 0.000 1.181 82 A CA 1.310 53.339 52.037 -0.012 0.000 0.623 82 A CB -0.609 18.387 19.000 -0.007 0.000 0.818 82 A HN 0.967 nan 8.150 nan 0.000 0.443 83 G N -3.871 104.911 108.800 -0.030 0.000 2.788 83 G HA2 0.422 4.383 3.960 0.001 0.000 0.293 83 G HA3 0.422 4.383 3.960 0.001 0.000 0.293 83 G C 0.326 175.152 174.900 -0.123 0.000 1.392 83 G CA 0.621 45.688 45.100 -0.054 0.000 0.810 83 G HN -0.077 nan 8.290 nan 0.000 0.508 84 T N -0.029 114.387 114.554 -0.230 0.000 2.812 84 T HA 0.038 4.389 4.350 0.001 0.000 0.264 84 T C 1.505 175.830 174.700 -0.625 0.000 1.042 84 T CA 1.662 63.470 62.100 -0.488 0.000 1.140 84 T CB -0.254 68.185 68.868 -0.716 0.000 0.870 84 T HN 0.287 nan 8.240 nan 0.000 0.445 85 F N 0.228 120.176 119.950 -0.002 0.000 2.727 85 F HA 0.380 4.908 4.527 0.001 0.000 0.302 85 F C 0.963 176.760 175.800 -0.005 0.000 1.107 85 F CA -0.993 57.005 58.000 -0.003 0.000 1.277 85 F CB 0.070 39.068 39.000 -0.003 0.000 1.079 85 F HN 0.028 nan 8.300 nan 0.000 0.594 89 A N 0.929 123.727 122.820 -0.038 0.000 2.606 89 A HA 0.753 5.073 4.320 0.001 0.000 0.293 89 A C -1.396 176.160 177.584 -0.047 0.000 1.082 89 A CA -0.659 51.358 52.037 -0.034 0.000 0.685 89 A CB 1.952 20.935 19.000 -0.029 0.000 1.284 89 A HN 0.335 nan 8.150 nan 0.000 0.408 90 E N 0.256 120.434 120.200 -0.036 0.000 2.234 90 E HA 0.449 4.799 4.350 0.001 0.000 0.266 90 E C -1.646 174.933 176.600 -0.034 0.000 0.877 90 E CA -0.797 55.572 56.400 -0.052 0.000 0.758 90 E CB 2.429 32.100 29.700 -0.048 0.000 1.170 90 E HN 0.509 nan 8.360 nan 0.000 0.415 91 L N 3.218 124.406 121.223 -0.058 0.000 2.275 91 L HA 0.367 4.708 4.340 0.001 0.000 0.288 91 L C -1.006 175.820 176.870 -0.072 0.000 1.046 91 L CA -0.040 54.788 54.840 -0.020 0.000 0.805 91 L CB 0.552 42.599 42.059 -0.020 0.000 1.193 91 L HN 0.337 nan 8.230 nan 0.000 0.426 92 K N 6.316 126.680 120.400 -0.061 0.000 2.292 92 K HA 0.613 4.933 4.320 0.001 0.000 0.257 92 K C -1.459 175.024 176.600 -0.196 0.000 0.940 92 K CA -0.563 55.557 56.287 -0.278 0.000 0.811 92 K CB 1.845 34.045 32.500 -0.499 0.000 1.120 92 K HN 0.550 nan 8.250 nan 0.000 0.428 93 L N 2.795 123.843 121.223 -0.291 0.000 2.349 93 L HA 0.434 4.774 4.340 0.001 0.000 0.278 93 L C -0.737 176.004 176.870 -0.215 0.000 0.996 93 L CA -0.812 53.991 54.840 -0.063 0.000 0.825 93 L CB 1.270 43.344 42.059 0.026 0.000 1.243 93 L HN 0.463 nan 8.230 nan 0.000 0.412 94 W N 5.005 126.258 121.300 -0.079 0.000 2.338 94 W HA 0.471 5.132 4.660 0.000 0.000 0.307 94 W C -0.332 176.205 176.519 0.030 0.000 1.167 94 W CA -0.525 56.770 57.345 -0.083 0.000 1.208 94 W CB 1.576 30.866 29.460 -0.283 0.000 1.228 94 W HN 0.313 nan 8.180 nan 0.000 0.499 95 I N 2.716 123.405 120.570 0.199 0.000 2.359 95 I HA 0.022 4.192 4.170 0.001 0.000 0.294 95 I C 0.924 177.146 176.117 0.175 0.000 0.987 95 I CA -0.407 60.983 61.300 0.149 0.000 1.225 95 I CB 1.603 39.640 38.000 0.062 0.000 1.366 95 I HN 0.200 nan 8.210 nan 0.000 0.466 96 S N 4.451 120.247 115.700 0.160 0.000 2.626 96 S HA 0.152 4.622 4.470 0.001 0.000 0.303 96 S C 1.199 175.869 174.600 0.116 0.000 1.256 96 S CA 1.040 59.324 58.200 0.141 0.000 1.069 96 S CB -0.132 63.137 63.200 0.114 0.000 0.807 96 S HN 1.096 nan 8.310 nan 0.000 0.500 97 G N 3.760 112.629 108.800 0.115 0.000 2.179 97 G HA2 -0.187 3.773 3.960 0.001 0.000 0.260 97 G HA3 -0.187 3.773 3.960 0.001 0.000 0.260 97 G C -0.142 174.816 174.900 0.097 0.000 0.977 97 G CA 0.181 45.337 45.100 0.093 0.000 0.641 97 G HN 0.708 nan 8.290 nan 0.000 0.533 98 Q N 0.038 119.908 119.800 0.118 0.000 2.340 98 Q HA 0.455 4.795 4.340 0.001 0.000 0.259 98 Q C 1.053 177.139 176.000 0.143 0.000 0.964 98 Q CA -0.233 55.635 55.803 0.108 0.000 0.900 98 Q CB 1.804 30.594 28.738 0.088 0.000 1.228 98 Q HN 0.489 nan 8.270 nan 0.000 0.449 99 K N 2.060 122.534 120.400 0.123 0.000 2.026 99 K HA -0.095 4.225 4.320 0.001 0.000 0.208 99 K C -0.196 176.516 176.600 0.188 0.000 1.048 99 K CA 1.212 57.592 56.287 0.155 0.000 0.929 99 K CB 0.433 32.998 32.500 0.108 0.000 0.713 99 K HN 0.497 nan 8.250 nan 0.000 0.439 100 D N 2.053 122.511 120.400 0.097 0.000 2.256 100 D HA 0.168 4.808 4.640 0.001 0.000 0.250 100 D C -2.282 173.948 176.300 -0.117 0.000 1.093 100 D CA -1.674 52.341 54.000 0.026 0.000 0.882 100 D CB 1.305 42.103 40.800 -0.002 0.000 1.185 100 D HN 0.211 nan 8.370 nan 0.000 0.437 101 P HA 0.121 nan 4.420 nan 0.000 0.274 101 P C -0.302 176.754 177.300 -0.406 0.000 1.231 101 P CA -0.754 61.906 63.100 -0.732 0.000 0.790 101 P CB 0.870 31.637 31.700 -1.555 0.000 0.951 102 L N 3.270 124.295 121.223 -0.331 0.000 2.360 102 L HA 0.190 4.530 4.340 0.001 0.000 0.276 102 L C -0.724 176.001 176.870 -0.240 0.000 1.121 102 L CA -0.016 54.700 54.840 -0.207 0.000 0.845 102 L CB 0.265 42.248 42.059 -0.128 0.000 1.143 102 L HN 0.065 nan 8.230 nan 0.000 0.452 103 V N 5.886 125.686 119.914 -0.191 0.000 2.378 103 V HA 0.506 4.626 4.120 0.001 0.000 0.288 103 V C -0.107 175.889 176.094 -0.163 0.000 1.016 103 V CA -0.808 61.382 62.300 -0.183 0.000 0.840 103 V CB 1.228 32.957 31.823 -0.157 0.000 0.994 103 V HN 0.616 nan 8.190 nan 0.000 0.431 104 K N 3.666 123.953 120.400 -0.190 0.000 2.307 104 K HA 0.492 4.812 4.320 0.001 0.000 0.263 104 K C -0.267 176.218 176.600 -0.192 0.000 0.973 104 K CA -0.493 55.648 56.287 -0.243 0.000 0.846 104 K CB 2.373 34.611 32.500 -0.437 0.000 1.100 104 K HN 0.690 nan 8.250 nan 0.000 0.438 105 E N 2.683 122.784 120.200 -0.165 0.000 2.316 105 E HA 0.165 4.515 4.350 0.001 0.000 0.275 105 E C -0.361 176.145 176.600 -0.157 0.000 1.029 105 E CA -0.088 56.233 56.400 -0.131 0.000 0.871 105 E CB 0.689 30.328 29.700 -0.101 0.000 1.022 105 E HN 0.243 nan 8.360 nan 0.000 0.418 106 L N 4.560 125.702 121.223 -0.136 0.000 2.313 106 L HA 0.374 4.714 4.340 0.001 0.000 0.273 106 L C 0.241 177.041 176.870 -0.117 0.000 1.028 106 L CA -0.337 54.410 54.840 -0.156 0.000 0.871 106 L CB 0.218 42.192 42.059 -0.140 0.000 1.242 106 L HN 0.409 nan 8.230 nan 0.000 0.434 107 K N 0.739 121.067 120.400 -0.120 0.000 2.092 107 K HA 0.434 4.754 4.320 0.001 0.000 0.256 107 K C -0.169 176.381 176.600 -0.084 0.000 1.041 107 K CA -1.013 55.225 56.287 -0.082 0.000 1.070 107 K CB 0.752 33.215 32.500 -0.062 0.000 1.707 107 K HN -0.041 nan 8.250 nan 0.000 0.750 108 K N 0.503 120.871 120.400 -0.053 0.000 2.511 108 K HA 0.147 4.467 4.320 0.001 0.000 0.280 108 K C 0.852 177.428 176.600 -0.040 0.000 1.008 108 K CA 1.050 57.315 56.287 -0.036 0.000 1.050 108 K CB -0.109 32.380 32.500 -0.017 0.000 0.889 108 K HN 0.921 nan 8.250 nan 0.000 0.484 109 G N 1.005 109.791 108.800 -0.023 0.000 2.232 109 G HA2 -0.269 3.691 3.960 0.001 0.000 0.226 109 G HA3 -0.269 3.691 3.960 0.001 0.000 0.226 109 G C 0.352 175.250 174.900 -0.003 0.000 0.996 109 G CA 0.174 45.283 45.100 0.014 0.000 0.626 109 G HN 1.086 nan 8.290 nan 0.000 0.509 110 T N -0.967 113.492 114.554 -0.159 0.000 2.909 110 T HA 0.526 4.877 4.350 0.001 0.000 0.289 110 T C -0.544 174.097 174.700 -0.099 0.000 1.005 110 T CA 0.214 62.103 62.100 -0.352 0.000 1.084 110 T CB 2.282 70.853 68.868 -0.495 0.000 0.975 110 T HN 0.142 nan 8.240 nan 0.000 0.509 111 D N 2.494 122.902 120.400 0.014 0.000 2.467 111 D HA 0.261 4.902 4.640 0.001 0.000 0.220 111 D C 1.042 177.345 176.300 0.006 0.000 1.103 111 D CA -0.772 53.259 54.000 0.051 0.000 0.886 111 D CB 0.584 41.456 40.800 0.120 0.000 1.025 111 D HN 0.320 nan 8.370 nan 0.000 0.514 112 V N 3.426 123.326 119.914 -0.024 0.000 2.358 112 V HA -0.189 3.932 4.120 0.001 0.000 0.246 112 V C 2.463 178.551 176.094 -0.009 0.000 1.047 112 V CA 1.017 63.301 62.300 -0.026 0.000 1.035 112 V CB -0.307 31.500 31.823 -0.027 0.000 0.658 112 V HN 0.463 nan 8.190 nan 0.000 0.452 113 V N 1.184 121.094 119.914 -0.005 0.000 2.287 113 V HA -0.221 3.900 4.120 0.001 0.000 0.248 113 V C 2.670 178.750 176.094 -0.022 0.000 1.053 113 V CA 2.378 64.675 62.300 -0.006 0.000 1.027 113 V CB -1.455 30.365 31.823 -0.005 0.000 0.646 113 V HN 0.609 nan 8.190 nan 0.000 0.447 114 G N -0.484 108.302 108.800 -0.024 0.000 2.422 114 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 114 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 114 G C 1.587 176.417 174.900 -0.117 0.000 1.146 114 G CA 0.945 46.014 45.100 -0.053 0.000 0.769 114 G HN 0.491 nan 8.290 nan 0.000 0.547 115 I N 0.163 120.669 120.570 -0.106 0.000 2.179 115 I HA -0.231 3.939 4.170 0.001 0.000 0.242 115 I C 3.044 179.084 176.117 -0.127 0.000 1.088 115 I CA 1.293 62.476 61.300 -0.195 0.000 1.357 115 I CB -0.214 37.765 38.000 -0.036 0.000 1.051 115 I HN 0.223 nan 8.210 nan 0.000 0.409 116 Q N 0.295 120.070 119.800 -0.042 0.000 2.079 116 Q HA -0.261 4.079 4.340 0.001 0.000 0.200 116 Q C 2.181 178.157 176.000 -0.039 0.000 0.974 116 Q CA 1.446 57.252 55.803 0.005 0.000 0.840 116 Q CB -0.112 28.660 28.738 0.058 0.000 0.898 116 Q HN 0.230 nan 8.270 nan 0.000 0.430 117 K N 0.394 120.750 120.400 -0.073 0.000 2.026 117 K HA -0.121 4.199 4.320 0.001 0.000 0.208 117 K C 1.952 178.433 176.600 -0.197 0.000 1.048 117 K CA 1.926 58.147 56.287 -0.110 0.000 0.929 117 K CB -0.444 31.994 32.500 -0.103 0.000 0.713 117 K HN 0.077 nan 8.250 nan 0.000 0.439 118 T N 1.037 115.461 114.554 -0.218 0.000 2.652 118 T HA -0.118 4.232 4.350 0.001 0.000 0.267 118 T C 1.862 176.435 174.700 -0.211 0.000 1.039 118 T CA 1.818 63.769 62.100 -0.249 0.000 1.153 118 T CB -0.300 68.411 68.868 -0.262 0.000 0.863 118 T HN 0.164 nan 8.240 nan 0.000 0.428 119 I N 1.369 121.854 120.570 -0.141 0.000 2.163 119 I HA -0.205 3.966 4.170 0.001 0.000 0.243 119 I C 2.908 178.877 176.117 -0.247 0.000 1.085 119 I CA 1.205 62.392 61.300 -0.187 0.000 1.347 119 I CB -0.487 37.306 38.000 -0.345 0.000 1.044 119 I HN 0.203 nan 8.210 nan 0.000 0.408 120 A N 0.739 123.465 122.820 -0.157 0.000 1.877 120 A HA -0.233 4.088 4.320 0.001 0.000 0.216 120 A C 2.102 179.583 177.584 -0.171 0.000 1.186 120 A CA 2.034 54.035 52.037 -0.060 0.000 0.620 120 A CB -0.718 18.282 19.000 -0.000 0.000 0.822 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 N N -0.891 117.605 118.700 -0.340 0.000 2.104 121 N HA -0.112 4.628 4.740 0.001 0.000 0.190 121 N C 1.086 176.268 175.510 -0.546 0.000 1.024 121 N CA 1.547 54.280 53.050 -0.529 0.000 0.853 121 N CB -0.434 37.529 38.487 -0.874 0.000 1.008 121 N HN 0.491 nan 8.380 nan 0.000 0.424 122 F N -0.714 119.041 119.950 -0.324 0.000 2.717 122 F HA 0.303 4.830 4.527 0.000 0.000 0.295 122 F C 2.175 177.672 175.800 -0.504 0.000 1.117 122 F CA 0.029 57.727 58.000 -0.502 0.000 1.361 122 F CB -0.011 38.440 39.000 -0.914 0.000 1.112 122 F HN -0.129 nan 8.300 nan 0.000 0.594 123 S N -0.347 115.220 115.700 -0.222 0.000 2.492 123 S HA 0.304 4.774 4.470 0.001 0.000 0.218 123 S C 0.878 175.533 174.600 0.091 0.000 1.016 123 S CA 0.013 58.214 58.200 0.001 0.000 0.916 123 S CB 0.239 63.474 63.200 0.059 0.000 0.791 123 S HN -0.018 nan 8.310 nan 0.000 0.513 124 L N 0.000 121.257 121.223 0.056 0.000 2.949 124 L HA 0.000 4.340 4.340 0.001 0.000 0.249 124 L CA 0.000 54.892 54.840 0.087 0.000 0.813 124 L CB 0.000 42.111 42.059 0.087 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502