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 2q5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.405 176.600 -0.325 0.000 1.382 1 E CA 0.000 56.247 56.400 -0.255 0.000 0.976 1 E CB 0.000 29.487 29.700 -0.355 0.000 0.812 2 T N 3.144 117.448 114.554 -0.417 0.000 2.797 2 T HA 0.562 4.913 4.350 0.002 0.000 0.279 2 T C -1.008 173.379 174.700 -0.522 0.000 0.991 2 T CA -0.330 61.574 62.100 -0.327 0.000 0.979 2 T CB 0.161 68.918 68.868 -0.186 0.000 0.943 2 T HN 0.219 nan 8.240 nan 0.000 0.444 3 F N 1.575 121.445 119.950 -0.133 0.000 2.444 3 F HA 0.423 4.954 4.527 0.008 0.000 0.342 3 F C 0.960 176.642 175.800 -0.196 0.000 1.121 3 F CA -0.864 57.048 58.000 -0.147 0.000 0.997 3 F CB 1.556 40.458 39.000 -0.162 0.000 1.130 3 F HN 0.338 nan 8.300 nan 0.000 0.454 4 T N 3.542 118.093 114.554 -0.006 0.000 2.767 4 T HA 0.530 4.881 4.350 0.002 0.000 0.288 4 T C -0.439 174.227 174.700 -0.057 0.000 0.963 4 T CA -0.517 61.547 62.100 -0.061 0.000 1.019 4 T CB 1.199 70.047 68.868 -0.033 0.000 0.923 4 T HN 0.251 nan 8.240 nan 0.000 0.468 5 V N 4.835 124.668 119.914 -0.135 0.000 2.409 5 V HA 0.355 4.476 4.120 0.002 0.000 0.291 5 V C 0.178 176.346 176.094 0.124 0.000 1.020 5 V CA -0.986 61.288 62.300 -0.044 0.000 0.848 5 V CB 1.507 33.196 31.823 -0.223 0.000 0.990 5 V HN 0.745 nan 8.190 nan 0.000 0.430 6 K N 5.090 125.578 120.400 0.147 0.000 2.249 6 K HA 0.541 4.862 4.320 0.002 0.000 0.280 6 K C -0.442 176.258 176.600 0.167 0.000 1.033 6 K CA -0.220 56.150 56.287 0.139 0.000 0.946 6 K CB 1.014 33.557 32.500 0.072 0.000 1.005 6 K HN 0.589 nan 8.250 nan 0.000 0.469 7 M N 2.433 122.088 119.600 0.092 0.000 2.069 7 M HA 0.240 4.721 4.480 0.002 0.000 0.349 7 M C 0.119 176.165 176.300 -0.424 0.000 1.194 7 M CA -0.188 54.967 55.300 -0.241 0.000 1.081 7 M CB 1.053 33.547 32.600 -0.177 0.000 1.500 7 M HN 0.890 nan 8.290 nan 0.000 0.438 8 G N 2.368 110.890 108.800 -0.464 0.000 3.322 8 G HA2 0.107 4.068 3.960 0.002 0.000 0.686 8 G HA3 0.107 4.068 3.960 0.002 0.000 0.686 8 G C -0.599 174.246 174.900 -0.091 0.000 1.015 8 G CA -0.521 44.450 45.100 -0.214 0.000 0.826 8 G HN 1.030 nan 8.290 nan 0.000 0.538 9 A N 2.024 124.799 122.820 -0.074 0.000 2.332 9 A HA 0.648 4.969 4.320 0.002 0.000 0.258 9 A C 1.358 178.934 177.584 -0.013 0.000 1.087 9 A CA 0.633 52.652 52.037 -0.030 0.000 0.802 9 A CB 0.363 19.347 19.000 -0.027 0.000 1.042 9 A HN 0.720 nan 8.150 nan 0.000 0.489 10 D N 0.793 121.193 120.400 0.000 0.000 2.182 10 D HA -0.146 4.495 4.640 0.002 0.000 0.201 10 D C 2.239 178.539 176.300 0.000 0.000 0.986 10 D CA 2.020 56.023 54.000 0.005 0.000 0.847 10 D CB -0.243 40.563 40.800 0.009 0.000 0.942 10 D HN 0.659 nan 8.370 nan 0.000 0.467 11 S N -0.578 115.119 115.700 -0.004 0.000 2.500 11 S HA 0.033 4.504 4.470 0.002 0.000 0.239 11 S C 1.749 176.341 174.600 -0.012 0.000 0.989 11 S CA 0.970 59.166 58.200 -0.007 0.000 0.951 11 S CB -0.225 62.971 63.200 -0.008 0.000 0.759 11 S HN 0.360 nan 8.310 nan 0.000 0.523 12 G N 0.464 109.254 108.800 -0.017 0.000 2.132 12 G HA2 -0.197 3.764 3.960 0.002 0.000 0.228 12 G HA3 -0.197 3.764 3.960 0.002 0.000 0.228 12 G C -0.207 174.667 174.900 -0.042 0.000 1.000 12 G CA 0.114 45.200 45.100 -0.023 0.000 0.693 12 G HN 0.532 nan 8.290 nan 0.000 0.515 13 L N -0.058 121.135 121.223 -0.050 0.000 2.343 13 L HA 0.534 4.875 4.340 0.002 0.000 0.275 13 L C 1.188 177.990 176.870 -0.114 0.000 1.056 13 L CA -1.024 53.775 54.840 -0.068 0.000 0.804 13 L CB 1.393 43.423 42.059 -0.049 0.000 1.203 13 L HN 0.016 nan 8.230 nan 0.000 0.440 14 L N 3.770 124.906 121.223 -0.146 0.000 2.391 14 L HA 0.213 4.554 4.340 0.002 0.000 0.249 14 L C -0.213 176.535 176.870 -0.202 0.000 1.308 14 L CA 0.218 54.921 54.840 -0.229 0.000 1.209 14 L CB -0.561 41.323 42.059 -0.292 0.000 1.401 14 L HN 0.641 nan 8.230 nan 0.000 0.416 15 Q N 0.548 120.211 119.800 -0.228 0.000 2.421 15 Q HA 0.483 4.824 4.340 0.002 0.000 0.280 15 Q C -1.179 174.663 176.000 -0.265 0.000 1.085 15 Q CA -0.879 54.819 55.803 -0.175 0.000 0.807 15 Q CB 2.671 31.376 28.738 -0.055 0.000 1.405 15 Q HN 0.107 nan 8.270 nan 0.000 0.419 16 F N 1.289 121.241 119.950 0.004 0.000 2.412 16 F HA 0.216 4.745 4.527 0.004 0.000 0.348 16 F C 0.490 176.324 175.800 0.056 0.000 1.102 16 F CA 0.022 58.069 58.000 0.078 0.000 1.196 16 F CB 0.804 39.928 39.000 0.208 0.000 1.144 16 F HN 0.405 nan 8.300 nan 0.000 0.541 17 E N 5.735 126.074 120.200 0.231 0.000 2.279 17 E HA 0.320 4.671 4.350 0.002 0.000 0.252 17 E C -2.766 173.901 176.600 0.112 0.000 0.894 17 E CA -2.416 54.060 56.400 0.126 0.000 0.785 17 E CB 1.493 31.232 29.700 0.065 0.000 1.237 17 E HN 0.180 nan 8.360 nan 0.000 0.418 18 P HA 0.127 nan 4.420 nan 0.000 0.278 18 P C -0.032 177.340 177.300 0.121 0.000 1.238 18 P CA -0.057 63.091 63.100 0.079 0.000 0.794 18 P CB 1.776 33.498 31.700 0.037 0.000 0.955 19 A N 2.996 125.881 122.820 0.107 0.000 1.970 19 A HA -0.015 4.306 4.320 0.002 0.000 0.216 19 A C 0.734 178.345 177.584 0.044 0.000 1.170 19 A CA 1.106 53.211 52.037 0.113 0.000 0.645 19 A CB -0.607 18.441 19.000 0.080 0.000 0.816 19 A HN 0.545 nan 8.150 nan 0.000 0.447 20 N N -0.638 118.072 118.700 0.016 0.000 2.392 20 N HA 0.544 5.285 4.740 0.002 0.000 0.283 20 N C -1.444 174.028 175.510 -0.063 0.000 1.003 20 N CA -0.136 52.904 53.050 -0.017 0.000 0.892 20 N CB 1.995 40.467 38.487 -0.025 0.000 1.193 20 N HN -0.052 nan 8.380 nan 0.000 0.487 21 V N 1.293 121.138 119.914 -0.116 0.000 2.638 21 V HA 0.494 4.615 4.120 0.002 0.000 0.306 21 V C -0.147 175.738 176.094 -0.349 0.000 1.052 21 V CA -0.635 61.499 62.300 -0.278 0.000 0.885 21 V CB 2.168 33.778 31.823 -0.355 0.000 0.999 21 V HN 0.581 nan 8.190 nan 0.000 0.424 22 T N 3.957 118.254 114.554 -0.428 0.000 2.794 22 T HA 0.693 5.044 4.350 0.002 0.000 0.280 22 T C -0.554 173.806 174.700 -0.567 0.000 0.987 22 T CA -0.334 61.526 62.100 -0.400 0.000 0.993 22 T CB 1.697 70.411 68.868 -0.256 0.000 0.939 22 T HN 0.374 nan 8.240 nan 0.000 0.449 23 V N 2.985 122.593 119.914 -0.509 0.000 2.876 23 V HA 0.474 4.595 4.120 0.002 0.000 0.312 23 V C -1.081 174.798 176.094 -0.358 0.000 1.085 23 V CA -0.870 61.183 62.300 -0.413 0.000 0.945 23 V CB 2.296 33.800 31.823 -0.532 0.000 1.017 23 V HN 0.915 nan 8.190 nan 0.000 0.428 24 H N 3.237 122.280 119.070 -0.046 0.000 2.573 24 H HA 0.500 5.060 4.556 0.006 0.000 0.351 24 H C -2.546 172.783 175.328 0.001 0.000 1.163 24 H CA -1.939 54.102 56.048 -0.013 0.000 1.205 24 H CB 1.460 31.234 29.762 0.019 0.000 1.605 24 H HN 0.389 nan 8.280 nan 0.000 0.525 25 P HA -0.028 nan 4.420 nan 0.000 0.261 25 P C 0.815 178.164 177.300 0.082 0.000 1.173 25 P CA 1.773 64.929 63.100 0.094 0.000 0.760 25 P CB 0.423 32.184 31.700 0.102 0.000 0.783 26 G N 1.961 110.792 108.800 0.051 0.000 2.234 26 G HA2 -0.184 3.777 3.960 0.002 0.000 0.235 26 G HA3 -0.184 3.777 3.960 0.002 0.000 0.235 26 G C 0.038 174.953 174.900 0.025 0.000 0.997 26 G CA -0.287 44.830 45.100 0.028 0.000 0.623 26 G HN 0.496 nan 8.290 nan 0.000 0.514 27 D N 1.139 121.580 120.400 0.068 0.000 2.357 27 D HA 0.547 5.188 4.640 0.002 0.000 0.242 27 D C 0.421 176.773 176.300 0.086 0.000 1.153 27 D CA 0.735 54.795 54.000 0.101 0.000 0.918 27 D CB 1.002 41.947 40.800 0.242 0.000 1.181 27 D HN 0.114 nan 8.370 nan 0.000 0.435 28 T N 0.424 115.016 114.554 0.064 0.000 2.829 28 T HA 0.437 4.788 4.350 0.002 0.000 0.280 28 T C -0.251 174.477 174.700 0.048 0.000 0.999 28 T CA -0.662 61.446 62.100 0.014 0.000 0.983 28 T CB 1.474 70.302 68.868 -0.067 0.000 0.968 28 T HN -0.036 nan 8.240 nan 0.000 0.446 29 V N 3.640 123.542 119.914 -0.019 0.000 2.398 29 V HA 0.496 4.617 4.120 0.002 0.000 0.286 29 V C 0.107 175.949 176.094 -0.420 0.000 1.026 29 V CA -0.731 61.412 62.300 -0.261 0.000 0.868 29 V CB 1.480 33.025 31.823 -0.464 0.000 0.982 29 V HN 0.717 nan 8.190 nan 0.000 0.443 30 K N 5.222 125.393 120.400 -0.382 0.000 2.394 30 K HA 0.333 4.654 4.320 0.002 0.000 0.260 30 K C -1.178 175.289 176.600 -0.221 0.000 0.967 30 K CA -0.563 55.597 56.287 -0.212 0.000 0.855 30 K CB 1.008 33.449 32.500 -0.099 0.000 1.101 30 K HN 0.639 nan 8.250 nan 0.000 0.433 31 W N 4.939 126.248 121.300 0.015 0.000 2.351 31 W HA 0.284 4.941 4.660 -0.005 0.000 0.311 31 W C -0.066 176.497 176.519 0.072 0.000 1.168 31 W CA -0.784 56.604 57.345 0.071 0.000 1.200 31 W CB 1.608 31.124 29.460 0.094 0.000 1.221 31 W HN 0.261 nan 8.180 nan 0.000 0.519 32 V N 1.552 121.626 119.914 0.266 0.000 2.487 32 V HA 0.364 4.485 4.120 0.002 0.000 0.298 32 V C -0.298 175.902 176.094 0.178 0.000 1.028 32 V CA -1.174 61.233 62.300 0.179 0.000 0.860 32 V CB 1.507 33.394 31.823 0.108 0.000 0.991 32 V HN 0.472 nan 8.190 nan 0.000 0.427 33 N N 3.897 122.694 118.700 0.160 0.000 2.452 33 N HA 0.227 4.968 4.740 0.002 0.000 0.266 33 N C 0.214 175.806 175.510 0.136 0.000 1.175 33 N CA 0.485 53.635 53.050 0.167 0.000 0.945 33 N CB 1.067 39.646 38.487 0.153 0.000 1.063 33 N HN 0.966 nan 8.380 nan 0.000 0.472 34 N N 2.659 121.438 118.700 0.133 0.000 3.039 34 N HA 0.231 4.972 4.740 0.002 0.000 0.231 34 N C -1.032 174.536 175.510 0.097 0.000 1.053 34 N CA 0.856 53.961 53.050 0.092 0.000 1.191 34 N CB 0.437 38.959 38.487 0.058 0.000 1.597 34 N HN 0.288 nan 8.380 nan 0.000 0.585 35 K N 0.953 121.418 120.400 0.107 0.000 2.328 35 K HA 0.380 4.701 4.320 0.002 0.000 0.246 35 K C -0.388 176.302 176.600 0.149 0.000 0.955 35 K CA -0.723 55.619 56.287 0.091 0.000 0.817 35 K CB 1.884 34.407 32.500 0.038 0.000 1.208 35 K HN 0.363 nan 8.250 nan 0.000 0.432 36 L N 0.469 121.728 121.223 0.060 0.000 3.601 36 L HA -0.187 4.154 4.340 0.002 0.000 0.469 36 L C -1.888 174.905 176.870 -0.128 0.000 1.294 36 L CA -0.287 54.550 54.840 -0.005 0.000 0.829 36 L CB -1.448 40.577 42.059 -0.057 0.000 1.628 36 L HN 0.374 nan 8.230 nan 0.000 0.868 37 P HA 0.253 nan 4.420 nan 0.000 0.274 37 P C -2.255 174.834 177.300 -0.353 0.000 1.260 37 P CA -0.850 61.971 63.100 -0.464 0.000 0.793 37 P CB 0.001 31.580 31.700 -0.202 0.000 1.048 38 P HA 0.292 nan 4.420 nan 0.000 0.279 38 P C -0.692 176.135 177.300 -0.788 0.000 1.252 38 P CA 0.115 62.654 63.100 -0.934 0.000 0.811 38 P CB 0.801 31.614 31.700 -1.479 0.000 1.035 39 H N 0.677 119.597 119.070 -0.249 0.000 2.865 39 H HA 0.430 4.987 4.556 0.002 0.000 0.372 39 H C 0.156 175.404 175.328 -0.133 0.000 1.173 39 H CA -0.328 55.640 56.048 -0.134 0.000 1.147 39 H CB 2.199 31.927 29.762 -0.057 0.000 1.805 39 H HN 0.549 nan 8.280 nan 0.000 0.553 40 N N 0.578 119.307 118.700 0.048 0.000 3.102 40 N HA 0.420 5.161 4.740 0.002 0.000 0.299 40 N C -1.260 174.223 175.510 -0.044 0.000 1.482 40 N CA -0.771 52.268 53.050 -0.019 0.000 0.785 40 N CB 1.347 39.808 38.487 -0.044 0.000 1.680 40 N HN 0.501 nan 8.380 nan 0.000 0.594 41 I N 0.274 120.713 120.570 -0.217 0.000 2.517 41 I HA 0.334 4.505 4.170 0.002 0.000 0.280 41 I C -1.132 174.705 176.117 -0.467 0.000 1.061 41 I CA -0.348 60.683 61.300 -0.447 0.000 1.091 41 I CB 1.264 38.774 38.000 -0.817 0.000 1.205 41 I HN 0.277 nan 8.210 nan 0.000 0.459 42 L N 5.817 126.677 121.223 -0.605 0.000 2.341 42 L HA 0.580 4.921 4.340 0.002 0.000 0.278 42 L C -1.073 175.493 176.870 -0.507 0.000 1.005 42 L CA -0.558 53.953 54.840 -0.548 0.000 0.818 42 L CB 1.565 43.141 42.059 -0.805 0.000 1.259 42 L HN 0.338 nan 8.230 nan 0.000 0.418 43 F N 0.884 120.824 119.950 -0.017 0.000 2.388 43 F HA 0.260 4.779 4.527 -0.013 0.000 0.358 43 F C 0.471 176.361 175.800 0.150 0.000 1.122 43 F CA -0.765 57.319 58.000 0.140 0.000 1.056 43 F CB 1.209 40.316 39.000 0.178 0.000 1.155 43 F HN 0.430 nan 8.300 nan 0.000 0.461 44 D N 2.449 123.064 120.400 0.359 0.000 2.362 44 D HA -0.025 4.616 4.640 0.002 0.000 0.242 44 D C 1.239 177.660 176.300 0.201 0.000 1.132 44 D CA -0.031 54.125 54.000 0.260 0.000 0.907 44 D CB 0.884 41.816 40.800 0.219 0.000 1.195 44 D HN 0.633 nan 8.370 nan 0.000 0.429 45 D N 2.562 123.043 120.400 0.135 0.000 2.182 45 D HA -0.235 4.406 4.640 0.002 0.000 0.201 45 D C 0.742 177.083 176.300 0.069 0.000 0.986 45 D CA 1.170 55.224 54.000 0.090 0.000 0.847 45 D CB -0.077 40.759 40.800 0.060 0.000 0.942 45 D HN 0.421 nan 8.370 nan 0.000 0.467 46 K N -0.322 120.120 120.400 0.071 0.000 2.417 46 K HA 0.091 4.412 4.320 0.002 0.000 0.196 46 K C 1.012 177.643 176.600 0.052 0.000 1.023 46 K CA 0.020 56.334 56.287 0.045 0.000 1.122 46 K CB 0.519 33.039 32.500 0.033 0.000 0.850 46 K HN 0.078 nan 8.250 nan 0.000 0.521 47 Q N 0.468 120.324 119.800 0.095 0.000 2.155 47 Q HA 0.093 4.434 4.340 0.002 0.000 0.220 47 Q C 0.220 176.286 176.000 0.110 0.000 0.819 47 Q CA 0.087 55.961 55.803 0.117 0.000 1.032 47 Q CB 1.007 29.856 28.738 0.185 0.000 1.151 47 Q HN 0.144 nan 8.270 nan 0.000 0.487 48 V N -2.772 117.150 119.914 0.014 0.000 3.046 48 V HA 0.719 4.840 4.120 0.002 0.000 0.316 48 V C -2.816 173.129 176.094 -0.249 0.000 1.104 48 V CA -3.042 59.135 62.300 -0.205 0.000 1.006 48 V CB 1.674 33.413 31.823 -0.140 0.000 1.058 48 V HN -0.180 nan 8.190 nan 0.000 0.440 49 P HA 0.274 nan 4.420 nan 0.000 0.262 49 P C 0.978 178.207 177.300 -0.119 0.000 1.182 49 P CA 1.983 64.950 63.100 -0.222 0.000 0.761 49 P CB 0.614 32.182 31.700 -0.220 0.000 0.795 50 G N 3.513 112.271 108.800 -0.071 0.000 2.189 50 G HA2 -0.182 3.779 3.960 0.002 0.000 0.267 50 G HA3 -0.182 3.779 3.960 0.002 0.000 0.267 50 G C 0.670 175.550 174.900 -0.033 0.000 0.975 50 G CA 0.452 45.526 45.100 -0.042 0.000 0.644 50 G HN 0.996 nan 8.290 nan 0.000 0.537 51 A N -1.526 121.272 122.820 -0.037 0.000 2.745 51 A HA 0.015 4.336 4.320 0.002 0.000 0.296 51 A C 1.128 178.707 177.584 -0.008 0.000 1.500 51 A CA 1.904 53.932 52.037 -0.014 0.000 0.766 51 A CB -1.837 17.160 19.000 -0.005 0.000 1.030 51 A HN 2.335 nan 8.150 nan 0.000 0.489 52 S N -0.714 114.975 115.700 -0.019 0.000 2.422 52 S HA 0.367 4.838 4.470 0.002 0.000 0.283 52 S C 1.166 175.767 174.600 0.001 0.000 1.163 52 S CA 0.356 58.547 58.200 -0.015 0.000 1.054 52 S CB 0.757 63.938 63.200 -0.031 0.000 0.967 52 S HN 0.603 nan 8.310 nan 0.000 0.499 53 K N 3.947 124.352 120.400 0.009 0.000 2.097 53 K HA -0.099 4.222 4.320 0.002 0.000 0.206 53 K C 1.686 178.293 176.600 0.011 0.000 1.049 53 K CA 1.553 57.853 56.287 0.021 0.000 0.933 53 K CB -0.057 32.455 32.500 0.021 0.000 0.717 53 K HN 0.766 nan 8.250 nan 0.000 0.442 54 E N 0.424 120.620 120.200 -0.007 0.000 2.077 54 E HA -0.218 4.133 4.350 0.002 0.000 0.193 54 E C 1.980 178.559 176.600 -0.034 0.000 0.989 54 E CA 1.114 57.502 56.400 -0.020 0.000 0.800 54 E CB -0.082 29.601 29.700 -0.029 0.000 0.746 54 E HN 0.194 nan 8.360 nan 0.000 0.452 55 L N 0.935 122.131 121.223 -0.044 0.000 2.027 55 L HA -0.105 4.236 4.340 0.002 0.000 0.206 55 L C 2.213 179.064 176.870 -0.031 0.000 1.074 55 L CA 2.115 56.913 54.840 -0.069 0.000 0.745 55 L CB -0.703 41.317 42.059 -0.066 0.000 0.898 55 L HN 0.016 nan 8.230 nan 0.000 0.433 56 A N -0.939 121.892 122.820 0.018 0.000 1.933 56 A HA -0.201 4.120 4.320 0.002 0.000 0.218 56 A C 1.971 179.611 177.584 0.093 0.000 1.175 56 A CA 1.819 53.904 52.037 0.080 0.000 0.628 56 A CB -0.795 18.292 19.000 0.146 0.000 0.814 56 A HN 0.538 nan 8.150 nan 0.000 0.444 57 D N -0.254 120.179 120.400 0.054 0.000 2.144 57 D HA -0.088 4.553 4.640 0.002 0.000 0.200 57 D C 1.900 178.215 176.300 0.025 0.000 0.978 57 D CA 1.178 55.203 54.000 0.041 0.000 0.833 57 D CB -0.236 40.575 40.800 0.019 0.000 0.961 57 D HN 0.467 nan 8.370 nan 0.000 0.470 58 K N 0.076 120.478 120.400 0.005 0.000 2.097 58 K HA -0.026 4.295 4.320 0.002 0.000 0.206 58 K C 2.111 178.738 176.600 0.045 0.000 1.049 58 K CA 0.648 56.937 56.287 0.003 0.000 0.933 58 K CB 0.009 32.486 32.500 -0.038 0.000 0.717 58 K HN 0.175 nan 8.250 nan 0.000 0.442 59 L N 0.461 121.701 121.223 0.028 0.000 2.270 59 L HA 0.014 4.355 4.340 0.002 0.000 0.210 59 L C 0.703 177.728 176.870 0.258 0.000 1.104 59 L CA 0.016 54.891 54.840 0.058 0.000 0.804 59 L CB -0.028 41.839 42.059 -0.321 0.000 0.937 59 L HN -0.076 nan 8.230 nan 0.000 0.450 60 S N -0.033 115.810 115.700 0.239 0.000 2.516 60 S HA -0.001 4.470 4.470 0.002 0.000 0.282 60 S C 0.205 174.774 174.600 -0.052 0.000 1.286 60 S CA -0.115 58.199 58.200 0.190 0.000 1.066 60 S CB 0.009 63.278 63.200 0.116 0.000 0.884 60 S HN 0.186 nan 8.310 nan 0.000 0.491 61 H N 3.074 121.947 119.070 -0.330 0.000 2.628 61 H HA 0.234 4.790 4.556 0.000 0.000 0.250 61 H C 1.085 176.224 175.328 -0.315 0.000 1.442 61 H CA -0.363 55.375 56.048 -0.517 0.000 1.282 61 H CB 0.083 29.245 29.762 -1.000 0.000 1.487 61 H HN 0.691 nan 8.280 nan 0.000 0.544 62 S N 2.364 117.935 115.700 -0.215 0.000 2.453 62 S HA -0.048 4.423 4.470 0.002 0.000 0.231 62 S C 0.771 175.312 174.600 -0.098 0.000 1.005 62 S CA 0.109 58.229 58.200 -0.133 0.000 0.949 62 S CB 0.108 63.242 63.200 -0.111 0.000 0.774 62 S HN 0.607 nan 8.310 nan 0.000 0.510 63 Q N 0.937 120.623 119.800 -0.190 0.000 2.364 63 Q HA 0.350 4.691 4.340 0.002 0.000 0.267 63 Q C -0.585 175.474 176.000 0.097 0.000 0.999 63 Q CA -0.041 55.715 55.803 -0.078 0.000 0.886 63 Q CB 0.610 29.244 28.738 -0.174 0.000 1.243 63 Q HN 0.448 nan 8.270 nan 0.000 0.415 64 L N 2.888 124.154 121.223 0.072 0.000 2.349 64 L HA 0.268 4.609 4.340 0.002 0.000 0.275 64 L C -0.064 176.826 176.870 0.032 0.000 1.115 64 L CA 0.021 54.852 54.840 -0.015 0.000 0.820 64 L CB 0.429 42.443 42.059 -0.075 0.000 1.135 64 L HN 0.499 nan 8.230 nan 0.000 0.445 65 M N 3.053 122.597 119.600 -0.094 0.000 2.149 65 M HA 0.277 4.758 4.480 0.002 0.000 0.342 65 M C -0.279 175.936 176.300 -0.140 0.000 1.068 65 M CA -0.020 55.274 55.300 -0.010 0.000 0.991 65 M CB 1.497 34.096 32.600 -0.001 0.000 1.596 65 M HN 0.450 nan 8.290 nan 0.000 0.439 66 F N -0.575 119.391 119.950 0.027 0.000 2.637 66 F HA 0.214 4.743 4.527 0.004 0.000 0.284 66 F C 1.386 177.200 175.800 0.023 0.000 1.105 66 F CA -0.019 57.985 58.000 0.007 0.000 1.356 66 F CB 0.688 39.688 39.000 0.001 0.000 1.096 66 F HN 0.456 nan 8.300 nan 0.000 0.616 67 S N 1.191 117.020 115.700 0.216 0.000 2.480 67 S HA 0.379 4.850 4.470 0.002 0.000 0.286 67 S C -2.561 172.108 174.600 0.115 0.000 1.180 67 S CA -1.854 56.432 58.200 0.144 0.000 1.075 67 S CB 0.706 63.976 63.200 0.117 0.000 0.996 67 S HN -0.261 nan 8.310 nan 0.000 0.487 68 P HA 0.204 nan 4.420 nan 0.000 0.264 68 P C 0.838 178.187 177.300 0.082 0.000 1.183 68 P CA 0.972 64.125 63.100 0.088 0.000 0.763 68 P CB 0.329 32.072 31.700 0.072 0.000 0.807 69 G N 1.563 110.414 108.800 0.085 0.000 2.217 69 G HA2 -0.233 3.728 3.960 0.002 0.000 0.246 69 G HA3 -0.233 3.728 3.960 0.002 0.000 0.246 69 G C 0.140 175.092 174.900 0.086 0.000 0.990 69 G CA -0.342 44.804 45.100 0.077 0.000 0.627 69 G HN 0.554 nan 8.290 nan 0.000 0.522 70 E N 1.202 121.460 120.200 0.096 0.000 2.437 70 E HA 0.419 4.770 4.350 0.002 0.000 0.263 70 E C 0.586 177.253 176.600 0.112 0.000 1.030 70 E CA 0.983 57.444 56.400 0.102 0.000 0.934 70 E CB 0.679 30.442 29.700 0.105 0.000 0.943 70 E HN 0.688 nan 8.360 nan 0.000 0.444 71 S N 2.052 117.825 115.700 0.120 0.000 2.618 71 S HA 0.564 5.035 4.470 0.002 0.000 0.277 71 S C -1.487 173.239 174.600 0.211 0.000 1.138 71 S CA -0.941 57.352 58.200 0.155 0.000 0.844 71 S CB 1.495 64.770 63.200 0.124 0.000 1.127 71 S HN 0.524 nan 8.310 nan 0.000 0.474 72 Y N 0.248 120.609 120.300 0.102 0.000 2.470 72 Y HA 0.610 5.159 4.550 -0.001 0.000 0.341 72 Y C -1.342 174.717 175.900 0.265 0.000 1.021 72 Y CA -0.665 57.508 58.100 0.122 0.000 1.025 72 Y CB 1.741 40.171 38.460 -0.049 0.000 1.266 72 Y HN 0.926 nan 8.280 nan 0.000 0.448 73 E N 6.056 126.030 120.200 -0.376 0.000 2.238 73 E HA 0.606 4.957 4.350 0.002 0.000 0.267 73 E C -1.382 174.894 176.600 -0.540 0.000 0.887 73 E CA -0.949 55.258 56.400 -0.322 0.000 0.769 73 E CB 2.838 32.440 29.700 -0.163 0.000 1.187 73 E HN 0.585 nan 8.360 nan 0.000 0.416 74 I N 1.658 122.018 120.570 -0.350 0.000 2.418 74 I HA 0.208 4.379 4.170 0.002 0.000 0.287 74 I C -0.470 175.348 176.117 -0.497 0.000 1.008 74 I CA -0.512 60.509 61.300 -0.465 0.000 1.104 74 I CB 2.138 39.788 38.000 -0.584 0.000 1.264 74 I HN 0.345 nan 8.210 nan 0.000 0.438 75 T N 6.444 120.718 114.554 -0.467 0.000 2.727 75 T HA 0.352 4.703 4.350 0.002 0.000 0.298 75 T C -0.145 174.102 174.700 -0.755 0.000 0.942 75 T CA -0.129 61.739 62.100 -0.386 0.000 0.997 75 T CB -0.091 68.659 68.868 -0.196 0.000 0.917 75 T HN 0.145 nan 8.240 nan 0.000 0.487 76 F N 3.741 123.277 119.950 -0.690 0.000 2.652 76 F HA 0.214 4.742 4.527 0.000 0.000 0.352 76 F C 1.598 177.087 175.800 -0.519 0.000 1.259 76 F CA -0.759 56.587 58.000 -1.089 0.000 1.249 76 F CB -0.439 38.108 39.000 -0.755 0.000 1.628 76 F HN 0.501 nan 8.300 nan 0.000 0.654 77 S N -0.195 115.360 115.700 -0.241 0.000 2.641 77 S HA 0.079 4.550 4.470 0.002 0.000 0.261 77 S C 1.487 176.199 174.600 0.188 0.000 1.257 77 S CA -0.206 58.027 58.200 0.055 0.000 0.983 77 S CB 0.966 64.230 63.200 0.106 0.000 0.990 77 S HN 0.531 nan 8.310 nan 0.000 0.572 78 S N -0.960 114.828 115.700 0.146 0.000 2.537 78 S HA -0.139 4.331 4.470 0.002 0.000 0.240 78 S C 1.152 175.856 174.600 0.173 0.000 0.981 78 S CA 1.059 59.346 58.200 0.146 0.000 0.948 78 S CB -0.639 62.618 63.200 0.095 0.000 0.759 78 S HN 0.774 nan 8.310 nan 0.000 0.531 79 D N 0.068 120.599 120.400 0.217 0.000 2.317 79 D HA 0.053 4.694 4.640 0.002 0.000 0.211 79 D C -0.633 175.761 176.300 0.156 0.000 0.966 79 D CA 0.288 54.382 54.000 0.156 0.000 0.876 79 D CB 0.013 40.878 40.800 0.107 0.000 0.927 79 D HN 0.348 nan 8.370 nan 0.000 0.519 80 F N 1.308 121.304 119.950 0.078 0.000 2.410 80 F HA 0.307 4.832 4.527 -0.004 0.000 0.348 80 F C -1.641 174.266 175.800 0.178 0.000 1.106 80 F CA -2.306 55.781 58.000 0.145 0.000 1.163 80 F CB 0.670 39.782 39.000 0.187 0.000 1.129 80 F HN -0.172 nan 8.300 nan 0.000 0.516 81 P HA 0.227 nan 4.420 nan 0.000 0.271 81 P C -0.826 176.653 177.300 0.298 0.000 1.216 81 P CA -0.417 62.819 63.100 0.227 0.000 0.776 81 P CB 0.562 32.332 31.700 0.117 0.000 0.881 82 A N 2.174 125.104 122.820 0.182 0.000 2.425 82 A HA 0.591 4.912 4.320 0.002 0.000 0.242 82 A C 0.847 178.495 177.584 0.108 0.000 1.077 82 A CA 0.947 53.072 52.037 0.146 0.000 0.781 82 A CB -0.744 18.303 19.000 0.077 0.000 1.020 82 A HN 0.844 nan 8.150 nan 0.000 0.494 83 G N -0.411 108.448 108.800 0.100 0.000 2.293 83 G HA2 0.457 4.418 3.960 0.002 0.000 0.282 83 G HA3 0.457 4.418 3.960 0.002 0.000 0.282 83 G C -0.229 174.713 174.900 0.070 0.000 1.299 83 G CA 0.050 45.169 45.100 0.032 0.000 1.018 83 G HN 1.989 nan 8.290 nan 0.000 0.478 84 T N -1.912 112.639 114.554 -0.006 0.000 2.829 84 T HA 0.678 5.029 4.350 0.002 0.000 0.282 84 T C -1.069 173.648 174.700 0.027 0.000 0.990 84 T CA -0.416 61.731 62.100 0.077 0.000 1.028 84 T CB 1.632 70.532 68.868 0.053 0.000 0.951 84 T HN 0.771 nan 8.240 nan 0.000 0.460 85 Y N 1.122 121.540 120.300 0.198 0.000 2.447 85 Y HA 0.428 4.991 4.550 0.022 0.000 0.325 85 Y C 0.562 176.772 175.900 0.516 0.000 0.976 85 Y CA -0.877 57.454 58.100 0.384 0.000 1.280 85 Y CB 1.488 40.202 38.460 0.424 0.000 1.104 85 Y HN 0.718 nan 8.280 nan 0.000 0.486 86 T N 4.564 119.424 114.554 0.510 0.000 2.799 86 T HA 0.495 4.846 4.350 0.002 0.000 0.286 86 T C -0.876 173.993 174.700 0.283 0.000 0.973 86 T CA -0.478 61.805 62.100 0.306 0.000 1.035 86 T CB 0.311 69.272 68.868 0.154 0.000 0.932 86 T HN 0.504 nan 8.240 nan 0.000 0.469 87 Y N 1.122 121.376 120.300 -0.078 0.000 2.638 87 Y HA 0.820 5.370 4.550 0.001 0.000 0.339 87 Y C -1.170 174.679 175.900 -0.086 0.000 1.084 87 Y CA -1.948 55.913 58.100 -0.399 0.000 1.068 87 Y CB 1.181 38.910 38.460 -1.218 0.000 1.294 87 Y HN 0.731 nan 8.280 nan 0.000 0.480 88 Y N -1.125 119.134 120.300 -0.068 0.000 2.670 88 Y HA 0.626 5.175 4.550 -0.002 0.000 0.334 88 Y C -1.474 174.556 175.900 0.218 0.000 1.185 88 Y CA -2.434 55.714 58.100 0.080 0.000 1.053 88 Y CB 0.875 39.354 38.460 0.032 0.000 1.298 88 Y HN 1.055 nan 8.280 nan 0.000 0.459 89 C N 2.631 122.164 119.300 0.389 0.000 2.273 89 C HA 0.787 5.248 4.460 0.002 0.000 0.328 89 C C 1.528 176.646 174.990 0.213 0.000 1.275 89 C CA 0.292 59.446 59.018 0.226 0.000 1.704 89 C CB -0.499 27.386 27.740 0.241 0.000 2.326 89 C HN 1.107 nan 8.230 nan 0.000 0.517 90 A N 7.035 129.900 122.820 0.076 0.000 1.877 90 A HA 0.045 4.366 4.320 0.002 0.000 0.216 90 A C -0.216 177.380 177.584 0.019 0.000 1.186 90 A CA 1.663 53.788 52.037 0.146 0.000 0.620 90 A CB -1.715 17.330 19.000 0.076 0.000 0.822 90 A HN 0.752 nan 8.150 nan 0.000 0.443 91 P HA -0.147 nan 4.420 nan 0.000 0.217 91 P C 0.166 177.230 177.300 -0.393 0.000 1.148 91 P CA 1.502 64.388 63.100 -0.356 0.000 0.828 91 P CB -0.181 31.128 31.700 -0.652 0.000 0.783 92 H N -2.847 116.255 119.070 0.052 0.000 2.475 92 H HA 0.293 4.849 4.556 -0.000 0.000 0.276 92 H C 1.734 177.099 175.328 0.063 0.000 1.126 92 H CA -0.415 55.659 56.048 0.043 0.000 1.023 92 H CB 0.142 29.924 29.762 0.033 0.000 1.669 92 H HN -0.073 nan 8.280 nan 0.000 0.573 93 R N 0.865 121.457 120.500 0.155 0.000 2.091 93 R HA -0.108 4.233 4.340 0.002 0.000 0.238 93 R C 2.131 178.474 176.300 0.071 0.000 1.136 93 R CA 1.573 57.754 56.100 0.135 0.000 0.959 93 R CB -0.384 29.978 30.300 0.103 0.000 0.856 93 R HN 0.468 nan 8.270 nan 0.000 0.437 94 G N -0.728 108.108 108.800 0.061 0.000 2.509 94 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 94 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 94 G C 1.194 176.119 174.900 0.042 0.000 1.124 94 G CA 0.545 45.667 45.100 0.037 0.000 0.776 94 G HN 0.454 nan 8.290 nan 0.000 0.547 95 A N -0.356 122.504 122.820 0.067 0.000 2.251 95 A HA 0.487 4.808 4.320 0.002 0.000 0.209 95 A C 1.882 179.484 177.584 0.029 0.000 1.187 95 A CA 1.155 53.218 52.037 0.043 0.000 0.823 95 A CB -0.301 18.723 19.000 0.040 0.000 0.846 95 A HN 1.489 nan 8.150 nan 0.000 0.486 96 G N -0.908 107.917 108.800 0.042 0.000 2.171 96 G HA2 -0.256 3.705 3.960 0.002 0.000 0.238 96 G HA3 -0.256 3.705 3.960 0.002 0.000 0.238 96 G C 0.157 175.089 174.900 0.054 0.000 1.039 96 G CA 0.318 45.439 45.100 0.035 0.000 0.759 96 G HN 0.643 nan 8.290 nan 0.000 0.501 97 M N 1.244 120.895 119.600 0.084 0.000 2.775 97 M HA 0.502 4.983 4.480 0.002 0.000 0.313 97 M C 0.458 176.923 176.300 0.275 0.000 1.429 97 M CA -0.346 55.001 55.300 0.079 0.000 1.494 97 M CB 0.093 32.682 32.600 -0.017 0.000 1.274 97 M HN 0.645 nan 8.290 nan 0.000 0.491 98 V N 1.423 121.489 119.914 0.252 0.000 3.078 98 V HA 1.115 5.236 4.120 0.002 0.000 0.311 98 V C -0.375 175.650 176.094 -0.114 0.000 1.138 98 V CA -0.431 61.925 62.300 0.093 0.000 1.007 98 V CB 1.555 33.389 31.823 0.018 0.000 1.045 98 V HN 0.703 nan 8.190 nan 0.000 0.432 99 G N 1.104 109.464 108.800 -0.733 0.000 2.682 99 G HA2 0.722 4.683 3.960 0.002 0.000 0.290 99 G HA3 0.722 4.683 3.960 0.002 0.000 0.290 99 G C -1.819 172.682 174.900 -0.665 0.000 1.425 99 G CA -0.885 43.684 45.100 -0.885 0.000 0.807 99 G HN 1.019 nan 8.290 nan 0.000 0.482 100 K N 0.165 120.465 120.400 -0.167 0.000 2.553 100 K HA 0.498 4.819 4.320 0.002 0.000 0.250 100 K C -1.334 175.383 176.600 0.195 0.000 0.953 100 K CA -0.755 55.591 56.287 0.099 0.000 0.800 100 K CB 1.671 34.193 32.500 0.036 0.000 1.243 100 K HN 0.289 nan 8.250 nan 0.000 0.435 101 I N 3.386 124.137 120.570 0.303 0.000 2.354 101 I HA 0.254 4.425 4.170 0.002 0.000 0.292 101 I C -0.121 176.008 176.117 0.020 0.000 0.989 101 I CA -0.503 60.831 61.300 0.057 0.000 1.188 101 I CB 1.425 39.381 38.000 -0.072 0.000 1.342 101 I HN 0.584 nan 8.210 nan 0.000 0.457 102 T N 5.846 120.328 114.554 -0.121 0.000 2.756 102 T HA 0.426 4.777 4.350 0.002 0.000 0.290 102 T C 0.082 174.654 174.700 -0.214 0.000 0.985 102 T CA -0.403 61.642 62.100 -0.091 0.000 0.955 102 T CB 1.548 70.358 68.868 -0.096 0.000 0.930 102 T HN 0.227 nan 8.240 nan 0.000 0.451 103 V N 4.743 124.584 119.914 -0.121 0.000 2.364 103 V HA 0.221 4.342 4.120 0.002 0.000 0.272 103 V C 0.676 176.702 176.094 -0.113 0.000 1.036 103 V CA -0.711 61.486 62.300 -0.171 0.000 0.880 103 V CB 0.706 32.508 31.823 -0.034 0.000 0.991 103 V HN 0.817 nan 8.190 nan 0.000 0.460 104 E N 2.981 123.040 120.200 -0.235 0.000 2.366 104 E HA 0.624 4.975 4.350 0.002 0.000 0.266 104 E C 0.432 176.997 176.600 -0.058 0.000 1.051 104 E CA 0.206 56.492 56.400 -0.190 0.000 0.884 104 E CB 1.746 31.220 29.700 -0.377 0.000 1.006 104 E HN 0.906 nan 8.360 nan 0.000 0.417 105 G N 0.000 108.795 108.800 -0.009 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 45.119 45.100 0.032 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925