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 2w8c_1_A DATA FIRST_RESID 0 DATA SEQUENCE METFTVKMGA DSGLLQFEPA NVTVHPGDTV KWVNNKLPPH NILFDDKQVP DATA SEQUENCE GASKELADKL SHSQLMFSPG ESYEITFSSD FPAGTYTYYC APHRGAGMVG DATA SEQUENCE KITVEG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.263 176.300 -0.061 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 E N 1.385 121.539 120.200 -0.077 0.000 2.235 1 E HA 0.752 5.103 4.350 0.002 0.000 0.265 1 E C -0.924 175.504 176.600 -0.287 0.000 0.940 1 E CA -1.111 55.139 56.400 -0.251 0.000 0.819 1 E CB 2.475 31.895 29.700 -0.466 0.000 1.206 1 E HN 0.635 nan 8.360 nan 0.000 0.409 2 T N 1.799 116.132 114.554 -0.368 0.000 2.770 2 T HA 0.392 4.743 4.350 0.002 0.000 0.283 2 T C -0.963 173.485 174.700 -0.420 0.000 0.988 2 T CA -0.565 61.370 62.100 -0.275 0.000 0.957 2 T CB 0.108 68.882 68.868 -0.157 0.000 0.930 2 T HN 0.213 nan 8.240 nan 0.000 0.443 3 F N 1.995 121.850 119.950 -0.157 0.000 2.404 3 F HA 0.347 4.875 4.527 0.001 0.000 0.354 3 F C 1.207 176.872 175.800 -0.225 0.000 1.122 3 F CA -0.791 57.101 58.000 -0.179 0.000 1.080 3 F CB 1.109 39.979 39.000 -0.216 0.000 1.131 3 F HN 0.334 nan 8.300 nan 0.000 0.471 4 T N 3.959 118.492 114.554 -0.035 0.000 2.749 4 T HA 0.404 4.755 4.350 0.002 0.000 0.295 4 T C -0.216 174.439 174.700 -0.076 0.000 0.936 4 T CA -0.405 61.651 62.100 -0.073 0.000 1.060 4 T CB 0.764 69.608 68.868 -0.041 0.000 0.904 4 T HN 0.221 nan 8.240 nan 0.000 0.500 5 V N 5.505 125.319 119.914 -0.167 0.000 2.357 5 V HA 0.308 4.429 4.120 0.002 0.000 0.284 5 V C 0.333 176.488 176.094 0.102 0.000 1.018 5 V CA -0.958 61.295 62.300 -0.078 0.000 0.841 5 V CB 1.305 32.949 31.823 -0.299 0.000 0.991 5 V HN 0.750 nan 8.190 nan 0.000 0.437 6 K N 5.389 125.865 120.400 0.126 0.000 2.322 6 K HA 0.468 4.789 4.320 0.002 0.000 0.283 6 K C -0.371 176.319 176.600 0.149 0.000 1.042 6 K CA -0.021 56.338 56.287 0.120 0.000 0.958 6 K CB 0.757 33.293 32.500 0.060 0.000 0.984 6 K HN 0.593 nan 8.250 nan 0.000 0.473 7 M N 2.483 122.126 119.600 0.073 0.000 2.069 7 M HA 0.231 4.711 4.480 0.002 0.000 0.349 7 M C 0.164 176.195 176.300 -0.450 0.000 1.194 7 M CA -0.192 54.951 55.300 -0.262 0.000 1.081 7 M CB 1.135 33.608 32.600 -0.213 0.000 1.500 7 M HN 0.884 nan 8.290 nan 0.000 0.438 8 G N 2.420 110.935 108.800 -0.475 0.000 3.402 8 G HA2 0.085 4.046 3.960 0.002 0.000 0.686 8 G HA3 0.085 4.046 3.960 0.002 0.000 0.686 8 G C -0.400 174.446 174.900 -0.090 0.000 0.983 8 G CA -0.470 44.500 45.100 -0.216 0.000 0.821 8 G HN 1.054 nan 8.290 nan 0.000 0.500 9 A N 2.106 124.884 122.820 -0.070 0.000 2.386 9 A HA 0.593 4.914 4.320 0.002 0.000 0.246 9 A C 1.426 179.002 177.584 -0.013 0.000 1.089 9 A CA 0.856 52.876 52.037 -0.028 0.000 0.790 9 A CB 0.271 19.257 19.000 -0.024 0.000 1.042 9 A HN 0.768 nan 8.150 nan 0.000 0.497 10 D N 0.350 120.749 120.400 -0.002 0.000 2.149 10 D HA -0.145 4.496 4.640 0.002 0.000 0.198 10 D C 2.321 178.622 176.300 0.000 0.000 0.990 10 D CA 2.106 56.108 54.000 0.004 0.000 0.839 10 D CB -0.216 40.588 40.800 0.007 0.000 0.948 10 D HN 0.633 nan 8.370 nan 0.000 0.460 11 S N -1.194 114.504 115.700 -0.005 0.000 2.453 11 S HA 0.101 4.572 4.470 0.002 0.000 0.231 11 S C 1.793 176.386 174.600 -0.011 0.000 1.005 11 S CA 1.110 59.306 58.200 -0.007 0.000 0.949 11 S CB 0.255 63.450 63.200 -0.008 0.000 0.774 11 S HN 0.344 nan 8.310 nan 0.000 0.510 12 G N 0.367 109.156 108.800 -0.018 0.000 2.175 12 G HA2 -0.144 3.816 3.960 0.002 0.000 0.182 12 G HA3 -0.144 3.816 3.960 0.002 0.000 0.182 12 G C -0.130 174.741 174.900 -0.049 0.000 1.003 12 G CA -0.173 44.910 45.100 -0.027 0.000 0.666 12 G HN 0.478 nan 8.290 nan 0.000 0.506 13 L N 1.037 122.231 121.223 -0.049 0.000 2.453 13 L HA 0.344 4.685 4.340 0.002 0.000 0.272 13 L C 1.208 178.014 176.870 -0.107 0.000 1.182 13 L CA -0.324 54.477 54.840 -0.065 0.000 0.858 13 L CB 0.745 42.777 42.059 -0.046 0.000 1.120 13 L HN 0.062 nan 8.230 nan 0.000 0.474 14 L N 5.255 126.393 121.223 -0.142 0.000 2.384 14 L HA 0.158 4.498 4.340 0.002 0.000 0.258 14 L C 0.236 176.993 176.870 -0.189 0.000 1.266 14 L CA 0.075 54.780 54.840 -0.225 0.000 1.162 14 L CB -0.624 41.244 42.059 -0.318 0.000 1.375 14 L HN 0.679 nan 8.230 nan 0.000 0.420 15 Q N 0.366 120.040 119.800 -0.210 0.000 2.501 15 Q HA 0.499 4.840 4.340 0.002 0.000 0.288 15 Q C -1.268 174.582 176.000 -0.250 0.000 1.051 15 Q CA -0.962 54.740 55.803 -0.168 0.000 0.788 15 Q CB 1.741 30.454 28.738 -0.042 0.000 1.469 15 Q HN 0.004 nan 8.270 nan 0.000 0.416 16 F N 0.905 120.867 119.950 0.020 0.000 2.410 16 F HA 0.338 4.866 4.527 0.002 0.000 0.348 16 F C 0.284 176.121 175.800 0.062 0.000 1.106 16 F CA -0.132 57.922 58.000 0.090 0.000 1.163 16 F CB 1.338 40.476 39.000 0.229 0.000 1.129 16 F HN 0.618 nan 8.300 nan 0.000 0.516 17 E N 5.819 126.157 120.200 0.229 0.000 2.255 17 E HA 0.350 4.701 4.350 0.002 0.000 0.256 17 E C -2.782 173.880 176.600 0.103 0.000 0.887 17 E CA -2.418 54.056 56.400 0.123 0.000 0.782 17 E CB 1.601 31.339 29.700 0.062 0.000 1.214 17 E HN 0.176 nan 8.360 nan 0.000 0.417 18 P HA 0.151 nan 4.420 nan 0.000 0.281 18 P C -0.034 177.333 177.300 0.112 0.000 1.249 18 P CA -0.129 63.015 63.100 0.074 0.000 0.810 18 P CB 1.765 33.487 31.700 0.036 0.000 1.008 19 A N 2.971 125.852 122.820 0.102 0.000 1.929 19 A HA -0.042 4.279 4.320 0.002 0.000 0.216 19 A C 0.816 178.425 177.584 0.042 0.000 1.176 19 A CA 1.127 53.227 52.037 0.105 0.000 0.628 19 A CB -0.611 18.430 19.000 0.069 0.000 0.816 19 A HN 0.587 nan 8.150 nan 0.000 0.444 20 N N -0.404 118.302 118.700 0.010 0.000 2.392 20 N HA 0.522 5.263 4.740 0.002 0.000 0.283 20 N C -1.493 173.967 175.510 -0.083 0.000 1.003 20 N CA -0.113 52.921 53.050 -0.027 0.000 0.892 20 N CB 2.170 40.639 38.487 -0.030 0.000 1.193 20 N HN -0.034 nan 8.380 nan 0.000 0.487 21 V N 1.264 121.083 119.914 -0.158 0.000 2.709 21 V HA 0.414 4.535 4.120 0.002 0.000 0.308 21 V C -0.094 175.735 176.094 -0.441 0.000 1.062 21 V CA -0.588 61.503 62.300 -0.348 0.000 0.901 21 V CB 2.265 33.803 31.823 -0.475 0.000 1.003 21 V HN 0.584 nan 8.190 nan 0.000 0.425 22 T N 4.440 118.685 114.554 -0.515 0.000 2.767 22 T HA 0.630 4.981 4.350 0.002 0.000 0.284 22 T C -0.254 173.954 174.700 -0.820 0.000 0.973 22 T CA -0.327 61.464 62.100 -0.515 0.000 0.996 22 T CB 1.386 70.067 68.868 -0.311 0.000 0.927 22 T HN 0.741 nan 8.240 nan 0.000 0.456 23 V N 1.568 121.025 119.914 -0.761 0.000 3.046 23 V HA 0.766 4.887 4.120 0.002 0.000 0.316 23 V C -1.064 174.650 176.094 -0.634 0.000 1.104 23 V CA -1.086 60.784 62.300 -0.718 0.000 1.006 23 V CB 1.562 33.016 31.823 -0.615 0.000 1.058 23 V HN 0.936 nan 8.190 nan 0.000 0.440 24 H N 0.822 119.877 119.070 -0.026 0.000 2.573 24 H HA 0.654 5.211 4.556 0.001 0.000 0.351 24 H C -2.763 172.568 175.328 0.005 0.000 1.163 24 H CA -2.245 53.802 56.048 -0.002 0.000 1.205 24 H CB 1.311 31.090 29.762 0.028 0.000 1.605 24 H HN 0.485 nan 8.280 nan 0.000 0.525 25 P HA -0.042 nan 4.420 nan 0.000 0.261 25 P C 0.947 178.284 177.300 0.062 0.000 1.173 25 P CA 1.831 64.978 63.100 0.079 0.000 0.760 25 P CB 0.405 32.157 31.700 0.087 0.000 0.783 26 G N 2.011 110.820 108.800 0.015 0.000 2.234 26 G HA2 -0.188 3.773 3.960 0.002 0.000 0.235 26 G HA3 -0.188 3.773 3.960 0.002 0.000 0.235 26 G C 0.026 174.932 174.900 0.010 0.000 0.997 26 G CA -0.266 44.836 45.100 0.002 0.000 0.623 26 G HN 0.501 nan 8.290 nan 0.000 0.514 27 D N 1.189 121.623 120.400 0.058 0.000 2.339 27 D HA 0.546 5.187 4.640 0.002 0.000 0.245 27 D C 0.404 176.754 176.300 0.084 0.000 1.115 27 D CA 0.706 54.766 54.000 0.101 0.000 0.917 27 D CB 1.082 42.027 40.800 0.242 0.000 1.192 27 D HN 0.111 nan 8.370 nan 0.000 0.428 28 T N 0.536 115.134 114.554 0.074 0.000 2.823 28 T HA 0.428 4.779 4.350 0.002 0.000 0.279 28 T C -0.212 174.527 174.700 0.064 0.000 0.998 28 T CA -0.655 61.463 62.100 0.030 0.000 0.994 28 T CB 1.486 70.326 68.868 -0.046 0.000 0.960 28 T HN -0.038 nan 8.240 nan 0.000 0.448 29 V N 3.632 123.542 119.914 -0.007 0.000 2.398 29 V HA 0.481 4.602 4.120 0.002 0.000 0.286 29 V C 0.119 175.989 176.094 -0.374 0.000 1.026 29 V CA -0.747 61.395 62.300 -0.264 0.000 0.868 29 V CB 1.428 32.927 31.823 -0.539 0.000 0.982 29 V HN 0.722 nan 8.190 nan 0.000 0.443 30 K N 5.325 125.521 120.400 -0.340 0.000 2.339 30 K HA 0.330 4.651 4.320 0.002 0.000 0.264 30 K C -1.133 175.356 176.600 -0.185 0.000 0.986 30 K CA -0.559 55.626 56.287 -0.169 0.000 0.866 30 K CB 0.965 33.419 32.500 -0.077 0.000 1.103 30 K HN 0.637 nan 8.250 nan 0.000 0.441 31 W N 4.445 125.762 121.300 0.029 0.000 2.351 31 W HA 0.358 5.019 4.660 0.001 0.000 0.311 31 W C -0.610 175.958 176.519 0.082 0.000 1.168 31 W CA -0.796 56.601 57.345 0.086 0.000 1.200 31 W CB 1.777 31.310 29.460 0.123 0.000 1.221 31 W HN 0.178 nan 8.180 nan 0.000 0.519 32 V N 3.790 123.866 119.914 0.270 0.000 2.483 32 V HA 0.070 4.191 4.120 0.002 0.000 0.297 32 V C 0.168 176.360 176.094 0.164 0.000 1.027 32 V CA -1.124 61.281 62.300 0.175 0.000 0.855 32 V CB 1.518 33.404 31.823 0.104 0.000 0.995 32 V HN 0.366 nan 8.190 nan 0.000 0.424 33 N N 3.505 122.295 118.700 0.151 0.000 2.434 33 N HA 0.034 4.775 4.740 0.002 0.000 0.268 33 N C 0.562 176.144 175.510 0.119 0.000 1.256 33 N CA 0.590 53.731 53.050 0.152 0.000 0.914 33 N CB 0.538 39.110 38.487 0.141 0.000 1.088 33 N HN 0.798 nan 8.380 nan 0.000 0.478 34 N N 2.327 121.091 118.700 0.108 0.000 2.742 34 N HA 0.167 4.908 4.740 0.002 0.000 0.233 34 N C -1.031 174.525 175.510 0.078 0.000 1.033 34 N CA 0.936 54.031 53.050 0.074 0.000 0.993 34 N CB 0.477 38.990 38.487 0.044 0.000 1.544 34 N HN 0.255 nan 8.380 nan 0.000 0.459 35 K N 0.555 121.013 120.400 0.098 0.000 2.502 35 K HA 0.332 4.653 4.320 0.002 0.000 0.257 35 K C -0.914 175.793 176.600 0.178 0.000 0.938 35 K CA -0.778 55.565 56.287 0.094 0.000 0.819 35 K CB 2.079 34.603 32.500 0.040 0.000 1.333 35 K HN 0.081 nan 8.250 nan 0.000 0.434 36 L N 0.305 121.579 121.223 0.085 0.000 3.597 36 L HA -0.176 4.165 4.340 0.002 0.000 0.440 36 L C -2.142 174.650 176.870 -0.130 0.000 1.277 36 L CA 0.476 55.326 54.840 0.018 0.000 0.852 36 L CB -2.112 39.934 42.059 -0.021 0.000 1.708 36 L HN 0.529 nan 8.230 nan 0.000 0.885 37 P HA 0.311 nan 4.420 nan 0.000 0.272 37 P C -2.250 174.842 177.300 -0.346 0.000 1.240 37 P CA -0.922 61.945 63.100 -0.388 0.000 0.791 37 P CB 0.115 31.740 31.700 -0.124 0.000 0.978 38 P HA 0.287 nan 4.420 nan 0.000 0.281 38 P C -0.639 176.197 177.300 -0.773 0.000 1.249 38 P CA 0.133 62.724 63.100 -0.850 0.000 0.810 38 P CB 0.858 31.731 31.700 -1.378 0.000 1.008 39 H N 0.814 119.737 119.070 -0.245 0.000 2.894 39 H HA 0.441 4.998 4.556 0.001 0.000 0.368 39 H C 0.138 175.377 175.328 -0.148 0.000 1.181 39 H CA -0.342 55.616 56.048 -0.149 0.000 1.146 39 H CB 2.299 32.022 29.762 -0.065 0.000 1.839 39 H HN 0.551 nan 8.280 nan 0.000 0.557 40 N N 0.319 119.041 118.700 0.036 0.000 3.157 40 N HA 0.402 5.143 4.740 0.002 0.000 0.291 40 N C -1.366 174.124 175.510 -0.033 0.000 1.515 40 N CA -0.742 52.292 53.050 -0.027 0.000 0.807 40 N CB 1.326 39.779 38.487 -0.057 0.000 1.672 40 N HN 0.510 nan 8.380 nan 0.000 0.592 41 I N 0.284 120.735 120.570 -0.199 0.000 2.503 41 I HA 0.341 4.512 4.170 0.002 0.000 0.282 41 I C -1.093 174.770 176.117 -0.422 0.000 1.059 41 I CA -0.381 60.681 61.300 -0.397 0.000 1.081 41 I CB 1.418 38.961 38.000 -0.762 0.000 1.210 41 I HN 0.284 nan 8.210 nan 0.000 0.450 42 L N 5.893 126.780 121.223 -0.561 0.000 2.322 42 L HA 0.587 4.927 4.340 0.002 0.000 0.281 42 L C -1.083 175.515 176.870 -0.454 0.000 1.014 42 L CA -0.541 53.982 54.840 -0.529 0.000 0.815 42 L CB 1.561 43.101 42.059 -0.865 0.000 1.247 42 L HN 0.368 nan 8.230 nan 0.000 0.421 43 F N 0.835 120.783 119.950 -0.003 0.000 2.402 43 F HA 0.254 4.783 4.527 0.003 0.000 0.355 43 F C 0.437 176.327 175.800 0.150 0.000 1.123 43 F CA -0.761 57.330 58.000 0.151 0.000 1.021 43 F CB 1.327 40.435 39.000 0.179 0.000 1.160 43 F HN 0.436 nan 8.300 nan 0.000 0.451 44 D N 2.561 123.175 120.400 0.357 0.000 2.372 44 D HA -0.035 4.606 4.640 0.002 0.000 0.243 44 D C 1.252 177.667 176.300 0.191 0.000 1.121 44 D CA -0.022 54.129 54.000 0.253 0.000 0.898 44 D CB 0.875 41.802 40.800 0.212 0.000 1.202 44 D HN 0.642 nan 8.370 nan 0.000 0.428 45 D N 2.623 123.098 120.400 0.126 0.000 2.228 45 D HA -0.240 4.401 4.640 0.002 0.000 0.203 45 D C 0.794 177.129 176.300 0.059 0.000 0.988 45 D CA 1.143 55.191 54.000 0.080 0.000 0.864 45 D CB -0.036 40.794 40.800 0.051 0.000 0.928 45 D HN 0.418 nan 8.370 nan 0.000 0.469 46 K N -0.464 119.975 120.400 0.064 0.000 2.404 46 K HA 0.087 4.408 4.320 0.002 0.000 0.194 46 K C 1.293 177.920 176.600 0.045 0.000 1.023 46 K CA 0.028 56.338 56.287 0.039 0.000 1.094 46 K CB 0.498 33.016 32.500 0.029 0.000 0.841 46 K HN 0.054 nan 8.250 nan 0.000 0.523 47 Q N 0.483 120.336 119.800 0.089 0.000 2.179 47 Q HA 0.082 4.423 4.340 0.002 0.000 0.213 47 Q C 0.107 176.171 176.000 0.107 0.000 0.833 47 Q CA 0.136 56.010 55.803 0.118 0.000 0.990 47 Q CB 1.116 29.970 28.738 0.193 0.000 1.132 47 Q HN 0.137 nan 8.270 nan 0.000 0.493 48 V N -2.410 117.504 119.914 -0.000 0.000 2.864 48 V HA 0.696 4.817 4.120 0.002 0.000 0.314 48 V C -2.830 173.092 176.094 -0.286 0.000 1.073 48 V CA -2.985 59.172 62.300 -0.239 0.000 0.956 48 V CB 1.727 33.454 31.823 -0.159 0.000 1.023 48 V HN -0.169 nan 8.190 nan 0.000 0.435 49 P HA 0.333 nan 4.420 nan 0.000 0.268 49 P C 0.972 178.185 177.300 -0.145 0.000 1.204 49 P CA 1.775 64.729 63.100 -0.243 0.000 0.768 49 P CB 0.824 32.386 31.700 -0.229 0.000 0.842 50 G N 3.411 112.160 108.800 -0.085 0.000 2.184 50 G HA2 -0.170 3.791 3.960 0.002 0.000 0.264 50 G HA3 -0.170 3.791 3.960 0.002 0.000 0.264 50 G C 0.655 175.526 174.900 -0.049 0.000 0.975 50 G CA 0.408 45.475 45.100 -0.055 0.000 0.642 50 G HN 0.978 nan 8.290 nan 0.000 0.536 51 A N -1.471 121.316 122.820 -0.055 0.000 2.791 51 A HA 0.022 4.343 4.320 0.002 0.000 0.292 51 A C 1.123 178.692 177.584 -0.025 0.000 1.487 51 A CA 1.907 53.926 52.037 -0.030 0.000 0.760 51 A CB -1.857 17.133 19.000 -0.016 0.000 1.031 51 A HN 2.348 nan 8.150 nan 0.000 0.503 52 S N -0.829 114.847 115.700 -0.041 0.000 2.448 52 S HA 0.384 4.855 4.470 0.002 0.000 0.279 52 S C 1.152 175.738 174.600 -0.023 0.000 1.195 52 S CA 0.390 58.568 58.200 -0.038 0.000 1.051 52 S CB 0.855 64.019 63.200 -0.061 0.000 0.948 52 S HN 0.637 nan 8.310 nan 0.000 0.493 53 K N 3.856 124.249 120.400 -0.011 0.000 2.097 53 K HA -0.102 4.219 4.320 0.002 0.000 0.205 53 K C 1.899 178.494 176.600 -0.007 0.000 1.050 53 K CA 1.583 57.872 56.287 0.004 0.000 0.938 53 K CB -0.161 32.344 32.500 0.008 0.000 0.718 53 K HN 0.831 nan 8.250 nan 0.000 0.442 54 E N 0.361 120.546 120.200 -0.024 0.000 2.085 54 E HA -0.228 4.123 4.350 0.002 0.000 0.194 54 E C 1.984 178.551 176.600 -0.055 0.000 0.994 54 E CA 1.234 57.612 56.400 -0.036 0.000 0.801 54 E CB -0.070 29.604 29.700 -0.043 0.000 0.743 54 E HN 0.288 nan 8.360 nan 0.000 0.453 55 L N 0.771 121.949 121.223 -0.076 0.000 2.027 55 L HA -0.063 4.278 4.340 0.002 0.000 0.206 55 L C 2.262 179.084 176.870 -0.079 0.000 1.074 55 L CA 2.292 57.060 54.840 -0.120 0.000 0.745 55 L CB -0.818 41.154 42.059 -0.144 0.000 0.898 55 L HN 0.136 nan 8.230 nan 0.000 0.433 56 A N -0.716 122.092 122.820 -0.020 0.000 1.902 56 A HA -0.218 4.103 4.320 0.002 0.000 0.217 56 A C 1.997 179.621 177.584 0.066 0.000 1.181 56 A CA 1.876 53.944 52.037 0.052 0.000 0.623 56 A CB -0.915 18.158 19.000 0.121 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.443 57 D N 0.021 120.441 120.400 0.032 0.000 2.097 57 D HA -0.176 4.465 4.640 0.002 0.000 0.195 57 D C 2.018 178.322 176.300 0.008 0.000 0.989 57 D CA 1.908 55.921 54.000 0.023 0.000 0.827 57 D CB -0.281 40.521 40.800 0.004 0.000 0.966 57 D HN 0.771 nan 8.370 nan 0.000 0.456 58 K N 0.633 121.025 120.400 -0.013 0.000 2.148 58 K HA -0.037 4.284 4.320 0.002 0.000 0.204 58 K C 2.020 178.635 176.600 0.024 0.000 1.050 58 K CA 0.947 57.229 56.287 -0.009 0.000 0.942 58 K CB -0.388 32.092 32.500 -0.034 0.000 0.724 58 K HN 0.144 nan 8.250 nan 0.000 0.446 59 L N 1.088 122.300 121.223 -0.018 0.000 2.240 59 L HA 0.065 4.406 4.340 0.002 0.000 0.211 59 L C 0.408 177.404 176.870 0.211 0.000 1.106 59 L CA -0.074 54.753 54.840 -0.023 0.000 0.793 59 L CB -0.249 41.507 42.059 -0.505 0.000 0.927 59 L HN 0.065 nan 8.230 nan 0.000 0.446 60 S N -0.083 115.737 115.700 0.199 0.000 2.516 60 S HA 0.012 4.482 4.470 0.002 0.000 0.282 60 S C 0.222 174.770 174.600 -0.087 0.000 1.286 60 S CA -0.166 58.126 58.200 0.153 0.000 1.066 60 S CB 0.028 63.284 63.200 0.093 0.000 0.884 60 S HN 0.179 nan 8.310 nan 0.000 0.491 61 H N 3.220 122.067 119.070 -0.372 0.000 2.702 61 H HA 0.221 4.777 4.556 0.001 0.000 0.252 61 H C 1.070 176.200 175.328 -0.329 0.000 1.493 61 H CA -0.356 55.360 56.048 -0.553 0.000 1.273 61 H CB 0.062 29.190 29.762 -1.057 0.000 1.537 61 H HN 0.698 nan 8.280 nan 0.000 0.547 62 S N 2.393 117.961 115.700 -0.220 0.000 2.428 62 S HA -0.046 4.425 4.470 0.002 0.000 0.230 62 S C 0.759 175.300 174.600 -0.099 0.000 1.014 62 S CA 0.008 58.126 58.200 -0.136 0.000 0.957 62 S CB 0.054 63.186 63.200 -0.113 0.000 0.784 62 S HN 0.603 nan 8.310 nan 0.000 0.499 63 Q N 1.417 121.112 119.800 -0.176 0.000 2.263 63 Q HA 0.240 4.581 4.340 0.002 0.000 0.289 63 Q C -0.530 175.523 176.000 0.089 0.000 1.061 63 Q CA -0.032 55.729 55.803 -0.069 0.000 0.927 63 Q CB 0.339 28.985 28.738 -0.153 0.000 1.154 63 Q HN 0.483 nan 8.270 nan 0.000 0.378 64 L N 3.422 124.674 121.223 0.048 0.000 2.499 64 L HA 0.017 4.357 4.340 0.002 0.000 0.273 64 L C 0.179 177.048 176.870 -0.003 0.000 1.195 64 L CA 0.580 55.391 54.840 -0.049 0.000 0.882 64 L CB 0.066 42.044 42.059 -0.134 0.000 1.133 64 L HN 0.517 nan 8.230 nan 0.000 0.483 65 M N 3.611 123.136 119.600 -0.126 0.000 2.088 65 M HA 0.239 4.720 4.480 0.002 0.000 0.346 65 M C -0.153 176.055 176.300 -0.153 0.000 1.111 65 M CA -0.034 55.240 55.300 -0.043 0.000 1.017 65 M CB 1.161 33.731 32.600 -0.050 0.000 1.568 65 M HN 0.432 nan 8.290 nan 0.000 0.445 66 F N -0.488 119.477 119.950 0.024 0.000 2.559 66 F HA 0.189 4.717 4.527 0.001 0.000 0.286 66 F C 1.091 176.905 175.800 0.024 0.000 1.108 66 F CA 0.121 58.126 58.000 0.009 0.000 1.436 66 F CB 0.630 39.631 39.000 0.003 0.000 1.130 66 F HN 0.388 nan 8.300 nan 0.000 0.584 67 S N 2.595 118.419 115.700 0.207 0.000 2.562 67 S HA 0.250 4.721 4.470 0.002 0.000 0.275 67 S C -2.424 172.242 174.600 0.110 0.000 1.281 67 S CA -1.309 56.977 58.200 0.143 0.000 1.045 67 S CB 0.661 63.932 63.200 0.119 0.000 0.962 67 S HN -0.135 nan 8.310 nan 0.000 0.503 68 P HA 0.115 nan 4.420 nan 0.000 0.264 68 P C 0.917 178.264 177.300 0.078 0.000 1.193 68 P CA 0.776 63.925 63.100 0.082 0.000 0.763 68 P CB 0.152 31.892 31.700 0.066 0.000 0.810 69 G N 1.881 110.729 108.800 0.081 0.000 2.205 69 G HA2 -0.298 3.663 3.960 0.002 0.000 0.261 69 G HA3 -0.298 3.663 3.960 0.002 0.000 0.261 69 G C 0.239 175.190 174.900 0.085 0.000 0.980 69 G CA 0.177 45.323 45.100 0.076 0.000 0.632 69 G HN 0.653 nan 8.290 nan 0.000 0.533 70 E N 1.328 121.584 120.200 0.092 0.000 2.529 70 E HA 0.395 4.746 4.350 0.002 0.000 0.259 70 E C 0.759 177.422 176.600 0.105 0.000 0.966 70 E CA 0.689 57.146 56.400 0.095 0.000 0.937 70 E CB 0.191 29.948 29.700 0.095 0.000 0.923 70 E HN 0.653 nan 8.360 nan 0.000 0.468 71 S N 3.657 119.426 115.700 0.116 0.000 2.634 71 S HA 0.556 5.027 4.470 0.002 0.000 0.296 71 S C -1.324 173.405 174.600 0.215 0.000 1.104 71 S CA -0.909 57.385 58.200 0.157 0.000 0.920 71 S CB 1.511 64.788 63.200 0.129 0.000 1.111 71 S HN 0.532 nan 8.310 nan 0.000 0.493 72 Y N 0.157 120.525 120.300 0.113 0.000 2.470 72 Y HA 0.592 5.143 4.550 0.001 0.000 0.341 72 Y C -1.411 174.657 175.900 0.280 0.000 1.021 72 Y CA -0.701 57.481 58.100 0.136 0.000 1.025 72 Y CB 1.675 40.127 38.460 -0.013 0.000 1.266 72 Y HN 0.916 nan 8.280 nan 0.000 0.448 73 E N 6.203 126.192 120.200 -0.351 0.000 2.238 73 E HA 0.616 4.967 4.350 0.002 0.000 0.267 73 E C -1.384 174.906 176.600 -0.517 0.000 0.887 73 E CA -0.938 55.278 56.400 -0.306 0.000 0.769 73 E CB 2.923 32.542 29.700 -0.136 0.000 1.187 73 E HN 0.587 nan 8.360 nan 0.000 0.416 74 I N 1.622 122.009 120.570 -0.305 0.000 2.466 74 I HA 0.213 4.384 4.170 0.002 0.000 0.289 74 I C -0.493 175.412 176.117 -0.354 0.000 1.026 74 I CA -0.593 60.490 61.300 -0.362 0.000 1.078 74 I CB 2.207 39.956 38.000 -0.418 0.000 1.249 74 I HN 0.365 nan 8.210 nan 0.000 0.429 75 T N 6.274 120.599 114.554 -0.381 0.000 2.728 75 T HA 0.365 4.716 4.350 0.002 0.000 0.296 75 T C -0.197 174.049 174.700 -0.758 0.000 0.940 75 T CA -0.120 61.770 62.100 -0.349 0.000 1.013 75 T CB -0.067 68.677 68.868 -0.206 0.000 0.912 75 T HN 0.148 nan 8.240 nan 0.000 0.484 76 F N 3.739 123.263 119.950 -0.710 0.000 2.566 76 F HA 0.223 4.750 4.527 0.002 0.000 0.349 76 F C 1.586 176.936 175.800 -0.749 0.000 1.245 76 F CA -0.743 56.539 58.000 -1.196 0.000 1.169 76 F CB -0.139 38.423 39.000 -0.729 0.000 1.470 76 F HN 0.531 nan 8.300 nan 0.000 0.634 77 S N 0.261 115.563 115.700 -0.664 0.000 2.661 77 S HA 0.164 4.635 4.470 0.002 0.000 0.265 77 S C 1.429 176.080 174.600 0.085 0.000 1.225 77 S CA -0.515 57.610 58.200 -0.126 0.000 0.986 77 S CB 1.058 64.251 63.200 -0.012 0.000 1.008 77 S HN 0.438 nan 8.310 nan 0.000 0.565 78 S N 1.509 117.270 115.700 0.102 0.000 2.402 78 S HA -0.145 4.325 4.470 0.002 0.000 0.233 78 S C 1.434 176.140 174.600 0.176 0.000 1.030 78 S CA 1.529 59.802 58.200 0.122 0.000 1.003 78 S CB -0.753 62.496 63.200 0.082 0.000 0.813 78 S HN 0.943 nan 8.310 nan 0.000 0.477 79 D N 0.143 120.675 120.400 0.220 0.000 2.349 79 D HA -0.017 4.624 4.640 0.002 0.000 0.224 79 D C -0.200 176.242 176.300 0.236 0.000 1.029 79 D CA -0.125 53.988 54.000 0.189 0.000 0.879 79 D CB -0.528 40.343 40.800 0.118 0.000 0.906 79 D HN 0.190 nan 8.370 nan 0.000 0.528 80 F N 2.381 122.381 119.950 0.084 0.000 2.456 80 F HA 0.299 4.827 4.527 0.001 0.000 0.358 80 F C -1.523 174.389 175.800 0.186 0.000 1.095 80 F CA -2.532 55.559 58.000 0.151 0.000 1.216 80 F CB 0.360 39.470 39.000 0.183 0.000 1.125 80 F HN -0.143 nan 8.300 nan 0.000 0.549 81 P HA 0.215 nan 4.420 nan 0.000 0.271 81 P C -0.846 176.628 177.300 0.291 0.000 1.216 81 P CA -0.392 62.833 63.100 0.209 0.000 0.776 81 P CB 0.773 32.524 31.700 0.086 0.000 0.881 82 A N 2.196 125.132 122.820 0.193 0.000 2.466 82 A HA 0.565 4.886 4.320 0.002 0.000 0.238 82 A C 0.880 178.546 177.584 0.136 0.000 1.074 82 A CA 0.965 53.107 52.037 0.174 0.000 0.774 82 A CB -0.830 18.234 19.000 0.107 0.000 1.015 82 A HN 0.934 nan 8.150 nan 0.000 0.498 83 G N -0.358 108.529 108.800 0.145 0.000 2.315 83 G HA2 0.469 4.430 3.960 0.002 0.000 0.296 83 G HA3 0.469 4.430 3.960 0.002 0.000 0.296 83 G C -0.289 174.692 174.900 0.136 0.000 1.289 83 G CA 0.015 45.160 45.100 0.074 0.000 0.996 83 G HN 1.946 nan 8.290 nan 0.000 0.487 84 T N -1.782 112.807 114.554 0.057 0.000 2.829 84 T HA 0.697 5.048 4.350 0.002 0.000 0.282 84 T C -0.910 173.878 174.700 0.147 0.000 0.990 84 T CA -0.449 61.740 62.100 0.149 0.000 1.028 84 T CB 1.640 70.561 68.868 0.088 0.000 0.951 84 T HN 0.667 nan 8.240 nan 0.000 0.460 85 Y N 1.012 121.437 120.300 0.208 0.000 2.388 85 Y HA 0.411 4.962 4.550 0.001 0.000 0.328 85 Y C 0.562 176.765 175.900 0.505 0.000 0.963 85 Y CA -1.059 57.277 58.100 0.393 0.000 1.240 85 Y CB 1.712 40.455 38.460 0.471 0.000 1.118 85 Y HN 0.664 nan 8.280 nan 0.000 0.484 86 T N 4.314 119.168 114.554 0.499 0.000 2.767 86 T HA 0.378 4.729 4.350 0.002 0.000 0.284 86 T C -0.825 174.019 174.700 0.240 0.000 0.973 86 T CA -0.514 61.754 62.100 0.280 0.000 0.996 86 T CB 0.159 69.112 68.868 0.141 0.000 0.927 86 T HN 0.539 nan 8.240 nan 0.000 0.456 87 Y N 1.369 121.600 120.300 -0.114 0.000 2.634 87 Y HA 0.825 5.376 4.550 0.002 0.000 0.340 87 Y C -0.963 174.882 175.900 -0.092 0.000 1.058 87 Y CA -1.914 55.925 58.100 -0.435 0.000 1.081 87 Y CB 1.253 38.901 38.460 -1.353 0.000 1.295 87 Y HN 0.747 nan 8.280 nan 0.000 0.487 88 Y N -1.039 119.200 120.300 -0.102 0.000 2.670 88 Y HA 0.635 5.186 4.550 0.001 0.000 0.334 88 Y C -1.439 174.590 175.900 0.214 0.000 1.185 88 Y CA -2.142 55.989 58.100 0.051 0.000 1.053 88 Y CB 1.043 39.513 38.460 0.016 0.000 1.298 88 Y HN 1.036 nan 8.280 nan 0.000 0.459 89 C N 2.564 122.092 119.300 0.381 0.000 2.295 89 C HA 0.788 5.249 4.460 0.002 0.000 0.331 89 C C 1.507 176.603 174.990 0.177 0.000 1.280 89 C CA 0.279 59.428 59.018 0.218 0.000 1.746 89 C CB -0.275 27.617 27.740 0.253 0.000 2.328 89 C HN 1.108 nan 8.230 nan 0.000 0.521 90 A N 7.059 129.894 122.820 0.024 0.000 1.858 90 A HA 0.049 4.370 4.320 0.002 0.000 0.216 90 A C -0.236 177.349 177.584 0.002 0.000 1.190 90 A CA 1.760 53.853 52.037 0.095 0.000 0.617 90 A CB -1.787 17.224 19.000 0.020 0.000 0.827 90 A HN 0.750 nan 8.150 nan 0.000 0.443 91 P HA -0.166 nan 4.420 nan 0.000 0.217 91 P C 0.236 177.324 177.300 -0.352 0.000 1.151 91 P CA 1.647 64.525 63.100 -0.370 0.000 0.849 91 P CB -0.231 31.022 31.700 -0.746 0.000 0.787 92 H N -2.877 116.223 119.070 0.050 0.000 2.486 92 H HA 0.301 4.858 4.556 0.002 0.000 0.284 92 H C 1.785 177.156 175.328 0.071 0.000 1.103 92 H CA -0.420 55.656 56.048 0.046 0.000 1.089 92 H CB 0.118 29.901 29.762 0.035 0.000 1.603 92 H HN -0.059 nan 8.280 nan 0.000 0.557 93 R N 0.924 121.525 120.500 0.169 0.000 2.091 93 R HA -0.116 4.225 4.340 0.002 0.000 0.238 93 R C 2.292 178.637 176.300 0.074 0.000 1.136 93 R CA 1.574 57.760 56.100 0.144 0.000 0.959 93 R CB -0.435 29.937 30.300 0.120 0.000 0.856 93 R HN 0.465 nan 8.270 nan 0.000 0.437 94 G N -0.359 108.481 108.800 0.066 0.000 2.450 94 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 94 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 94 G C 1.309 176.235 174.900 0.044 0.000 1.130 94 G CA 0.755 45.881 45.100 0.042 0.000 0.760 94 G HN 0.489 nan 8.290 nan 0.000 0.557 95 A N -0.344 122.518 122.820 0.069 0.000 2.251 95 A HA 0.477 4.798 4.320 0.002 0.000 0.209 95 A C 1.916 179.520 177.584 0.034 0.000 1.187 95 A CA 1.210 53.273 52.037 0.044 0.000 0.823 95 A CB -0.413 18.609 19.000 0.037 0.000 0.846 95 A HN 1.610 nan 8.150 nan 0.000 0.486 96 G N -0.740 108.088 108.800 0.048 0.000 2.198 96 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 96 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 96 G C 0.179 175.117 174.900 0.063 0.000 1.042 96 G CA 0.370 45.494 45.100 0.041 0.000 0.791 96 G HN 0.760 nan 8.290 nan 0.000 0.502 97 M N 1.089 120.749 119.600 0.099 0.000 2.821 97 M HA 0.500 4.981 4.480 0.002 0.000 0.305 97 M C 0.509 176.975 176.300 0.276 0.000 1.466 97 M CA -0.292 55.068 55.300 0.100 0.000 1.526 97 M CB 0.057 32.675 32.600 0.029 0.000 1.321 97 M HN 0.706 nan 8.290 nan 0.000 0.492 98 V N 1.640 121.699 119.914 0.243 0.000 3.102 98 V HA 1.122 5.242 4.120 0.002 0.000 0.312 98 V C -0.366 175.648 176.094 -0.132 0.000 1.135 98 V CA -0.327 62.024 62.300 0.085 0.000 1.022 98 V CB 1.594 33.418 31.823 0.001 0.000 1.056 98 V HN 0.710 nan 8.190 nan 0.000 0.436 99 G N 0.750 109.086 108.800 -0.772 0.000 2.687 99 G HA2 0.719 4.680 3.960 0.002 0.000 0.291 99 G HA3 0.719 4.680 3.960 0.002 0.000 0.291 99 G C -1.801 172.725 174.900 -0.624 0.000 1.420 99 G CA -0.924 43.656 45.100 -0.866 0.000 0.796 99 G HN 0.972 nan 8.290 nan 0.000 0.485 100 K N 0.291 120.605 120.400 -0.143 0.000 2.588 100 K HA 0.441 4.762 4.320 0.002 0.000 0.250 100 K C -1.217 175.489 176.600 0.178 0.000 0.972 100 K CA -0.714 55.631 56.287 0.096 0.000 0.821 100 K CB 1.504 34.023 32.500 0.032 0.000 1.249 100 K HN 0.285 nan 8.250 nan 0.000 0.442 101 I N 3.424 124.167 120.570 0.289 0.000 2.336 101 I HA 0.239 4.410 4.170 0.002 0.000 0.292 101 I C 0.034 176.144 176.117 -0.012 0.000 0.991 101 I CA -0.444 60.859 61.300 0.006 0.000 1.227 101 I CB 1.322 39.217 38.000 -0.175 0.000 1.366 101 I HN 0.554 nan 8.210 nan 0.000 0.466 102 T N 5.906 120.368 114.554 -0.154 0.000 2.758 102 T HA 0.399 4.750 4.350 0.002 0.000 0.285 102 T C 0.147 174.727 174.700 -0.201 0.000 0.981 102 T CA -0.398 61.651 62.100 -0.085 0.000 0.965 102 T CB 1.529 70.350 68.868 -0.080 0.000 0.927 102 T HN 0.230 nan 8.240 nan 0.000 0.448 103 V N 4.221 124.099 119.914 -0.059 0.000 2.385 103 V HA 0.195 4.316 4.120 0.002 0.000 0.269 103 V C 0.772 176.862 176.094 -0.007 0.000 1.043 103 V CA -0.692 61.559 62.300 -0.082 0.000 0.906 103 V CB 0.831 32.715 31.823 0.102 0.000 0.995 103 V HN 0.843 nan 8.190 nan 0.000 0.467 104 E N 3.798 123.962 120.200 -0.060 0.000 2.366 104 E HA 0.372 4.723 4.350 0.002 0.000 0.266 104 E C 0.319 176.951 176.600 0.054 0.000 1.015 104 E CA 0.087 56.488 56.400 0.002 0.000 0.906 104 E CB 0.819 30.532 29.700 0.023 0.000 0.979 104 E HN 0.814 nan 8.360 nan 0.000 0.443 105 G N 0.000 108.831 108.800 0.052 0.000 5.446 105 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 105 G CA 0.000 45.133 45.100 0.054 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925