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 3ixr_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMNIGDTL NHSLLNHPLM LSGSTCKTLS DYTNQWLVLY FYPKDNTPGS DATA SEQUENCE STEGLEFNLL LPQFEQINAT VLGVSRDSVK SHDSFCAKQG FTFPLVSDSD DATA SEQUENCE AILCKAFDVI KEKTMYXXQV IGIERSTFLI GPTHRIVEAW RQVKVPGHAE DATA SEQUENCE EVLNKLKAHA E 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 -2 G C 0.000 174.904 174.900 0.006 0.000 0.946 -2 G CA 0.000 45.107 45.100 0.011 0.000 0.502 -1 S N -0.091 115.611 115.700 0.004 0.000 2.599 -1 S HA 0.515 4.994 4.470 0.015 0.000 0.287 -1 S C 0.111 174.703 174.600 -0.014 0.000 1.105 -1 S CA -0.355 57.822 58.200 -0.039 0.000 0.899 -1 S CB 1.303 64.475 63.200 -0.048 0.000 1.100 -1 S HN 0.585 nan 8.310 nan 0.000 0.482 0 H N 0.221 119.287 119.070 -0.007 0.000 2.517 0 H HA 0.435 5.000 4.556 0.015 0.000 0.282 0 H C -0.342 174.947 175.328 -0.065 0.000 1.023 0 H CA -0.334 55.694 56.048 -0.034 0.000 1.169 0 H CB 0.084 29.815 29.762 -0.052 0.000 1.454 0 H HN 0.309 nan 8.280 nan 0.000 0.556 1 M N 2.498 122.062 119.600 -0.060 0.000 2.093 1 M HA 0.359 4.848 4.480 0.015 0.000 0.297 1 M C -2.049 174.304 176.300 0.087 0.000 0.938 1 M CA -0.452 54.820 55.300 -0.047 0.000 0.920 1 M CB 1.482 33.911 32.600 -0.285 0.000 1.517 1 M HN 0.084 nan 8.290 nan 0.000 0.427 2 N N 3.959 122.711 118.700 0.086 0.000 2.405 2 N HA 0.532 5.280 4.740 0.015 0.000 0.285 2 N C -1.030 174.548 175.510 0.113 0.000 1.262 2 N CA -0.597 52.519 53.050 0.110 0.000 0.773 2 N CB 1.977 40.503 38.487 0.065 0.000 1.490 2 N HN 0.693 nan 8.380 nan 0.000 0.486 3 I N 0.996 121.627 120.570 0.101 0.000 2.752 3 I HA -0.034 4.144 4.170 0.015 0.000 0.289 3 I C 1.549 177.706 176.117 0.068 0.000 1.197 3 I CA 1.150 62.503 61.300 0.090 0.000 1.432 3 I CB 0.057 38.087 38.000 0.051 0.000 1.359 3 I HN 0.934 nan 8.210 nan 0.000 0.571 4 G N 4.170 113.011 108.800 0.069 0.000 2.234 4 G HA2 -0.207 3.762 3.960 0.015 0.000 0.235 4 G HA3 -0.207 3.762 3.960 0.015 0.000 0.235 4 G C 0.033 174.957 174.900 0.040 0.000 0.997 4 G CA -0.385 44.745 45.100 0.050 0.000 0.623 4 G HN 0.582 nan 8.290 nan 0.000 0.514 5 D N 1.276 121.700 120.400 0.041 0.000 2.362 5 D HA 0.522 5.171 4.640 0.015 0.000 0.242 5 D C 0.398 176.709 176.300 0.018 0.000 1.132 5 D CA 0.700 54.710 54.000 0.018 0.000 0.907 5 D CB 1.007 41.805 40.800 -0.003 0.000 1.195 5 D HN 0.105 nan 8.370 nan 0.000 0.429 6 T N 1.488 116.046 114.554 0.007 0.000 2.794 6 T HA 0.358 4.717 4.350 0.015 0.000 0.280 6 T C 0.416 175.112 174.700 -0.006 0.000 0.987 6 T CA -0.713 61.401 62.100 0.023 0.000 0.993 6 T CB 0.619 69.505 68.868 0.030 0.000 0.939 6 T HN 0.075 nan 8.240 nan 0.000 0.449 7 L N 4.774 126.002 121.223 0.008 0.000 2.499 7 L HA 0.230 4.579 4.340 0.015 0.000 0.273 7 L C 1.420 178.266 176.870 -0.041 0.000 1.195 7 L CA -0.474 54.337 54.840 -0.049 0.000 0.882 7 L CB -0.061 41.990 42.059 -0.014 0.000 1.133 7 L HN 0.754 nan 8.230 nan 0.000 0.483 8 N N 1.867 120.533 118.700 -0.057 0.000 2.379 8 N HA -0.014 4.734 4.740 0.015 0.000 0.260 8 N C 0.969 176.475 175.510 -0.007 0.000 1.254 8 N CA -0.835 52.204 53.050 -0.018 0.000 0.958 8 N CB 0.914 39.389 38.487 -0.020 0.000 1.208 8 N HN 0.665 nan 8.380 nan 0.000 0.532 9 H N 0.014 119.054 119.070 -0.049 0.000 2.353 9 H HA -0.153 4.412 4.556 0.015 0.000 0.300 9 H C 1.908 177.218 175.328 -0.030 0.000 1.090 9 H CA 2.077 58.098 56.048 -0.044 0.000 1.327 9 H CB 0.026 29.770 29.762 -0.030 0.000 1.383 9 H HN 0.725 nan 8.280 nan 0.000 0.508 10 S N 0.179 115.850 115.700 -0.050 0.000 2.356 10 S HA -0.147 4.332 4.470 0.015 0.000 0.223 10 S C 2.306 176.857 174.600 -0.081 0.000 1.032 10 S CA 1.257 59.409 58.200 -0.080 0.000 1.005 10 S CB -0.525 62.670 63.200 -0.009 0.000 0.867 10 S HN 0.383 nan 8.310 nan 0.000 0.449 11 L N 1.595 122.778 121.223 -0.067 0.000 2.046 11 L HA 0.128 4.477 4.340 0.015 0.000 0.208 11 L C 2.225 179.091 176.870 -0.008 0.000 1.077 11 L CA 1.676 56.498 54.840 -0.031 0.000 0.747 11 L CB -0.761 41.261 42.059 -0.062 0.000 0.896 11 L HN 0.419 nan 8.230 nan 0.000 0.432 12 L N -0.267 120.898 121.223 -0.095 0.000 2.187 12 L HA -0.195 4.153 4.340 0.015 0.000 0.213 12 L C 1.580 178.375 176.870 -0.125 0.000 1.100 12 L CA 1.091 55.849 54.840 -0.137 0.000 0.765 12 L CB -0.494 41.412 42.059 -0.254 0.000 0.904 12 L HN 0.448 nan 8.230 nan 0.000 0.437 13 N N -1.872 116.720 118.700 -0.179 0.000 2.205 13 N HA -0.028 4.721 4.740 0.015 0.000 0.201 13 N C 0.178 175.651 175.510 -0.062 0.000 1.128 13 N CA -0.063 52.888 53.050 -0.166 0.000 0.867 13 N CB 0.172 38.462 38.487 -0.328 0.000 0.996 13 N HN 0.279 nan 8.380 nan 0.000 0.503 14 H N 2.962 121.979 119.070 -0.089 0.000 3.070 14 H HA 0.116 4.681 4.556 0.014 0.000 0.313 14 H C -2.409 172.909 175.328 -0.017 0.000 0.997 14 H CA -0.872 55.152 56.048 -0.040 0.000 1.438 14 H CB 0.464 30.217 29.762 -0.014 0.000 1.455 14 H HN -0.039 nan 8.280 nan 0.000 0.575 15 P HA 0.092 nan 4.420 nan 0.000 0.276 15 P C -0.630 176.359 177.300 -0.519 0.000 1.243 15 P CA -0.001 62.859 63.100 -0.399 0.000 0.768 15 P CB 0.557 32.110 31.700 -0.244 0.000 0.856 16 L N 4.062 125.142 121.223 -0.239 0.000 2.282 16 L HA 0.422 4.771 4.340 0.015 0.000 0.288 16 L C 0.410 177.246 176.870 -0.056 0.000 1.033 16 L CA -0.670 54.105 54.840 -0.107 0.000 0.807 16 L CB 0.770 42.827 42.059 -0.004 0.000 1.209 16 L HN 0.181 nan 8.230 nan 0.000 0.423 17 M N 4.641 124.224 119.600 -0.028 0.000 2.120 17 M HA 0.376 4.865 4.480 0.015 0.000 0.354 17 M C -0.522 175.802 176.300 0.040 0.000 1.287 17 M CA -0.476 54.824 55.300 -0.001 0.000 1.103 17 M CB 1.049 33.647 32.600 -0.004 0.000 1.623 17 M HN 0.291 nan 8.290 nan 0.000 0.471 18 L N 1.791 123.043 121.223 0.049 0.000 2.313 18 L HA 0.540 4.888 4.340 0.015 0.000 0.268 18 L C 0.621 177.551 176.870 0.101 0.000 1.010 18 L CA -0.402 54.488 54.840 0.083 0.000 0.814 18 L CB 1.480 43.575 42.059 0.060 0.000 1.304 18 L HN 0.833 nan 8.230 nan 0.000 0.441 19 S N -0.205 115.577 115.700 0.137 0.000 2.558 19 S HA 0.366 4.845 4.470 0.015 0.000 0.287 19 S C 1.053 175.691 174.600 0.063 0.000 1.321 19 S CA 0.068 58.341 58.200 0.122 0.000 1.048 19 S CB 0.285 63.550 63.200 0.109 0.000 0.844 19 S HN 1.428 nan 8.310 nan 0.000 0.512 20 G N 0.997 109.829 108.800 0.053 0.000 2.176 20 G HA2 -0.261 3.708 3.960 0.015 0.000 0.253 20 G HA3 -0.261 3.708 3.960 0.015 0.000 0.253 20 G C 0.499 175.414 174.900 0.025 0.000 0.979 20 G CA 0.240 45.358 45.100 0.030 0.000 0.641 20 G HN 1.839 nan 8.290 nan 0.000 0.530 21 S N -0.806 114.912 115.700 0.029 0.000 3.635 21 S HA -0.214 4.265 4.470 0.015 0.000 0.328 21 S C 0.983 175.591 174.600 0.013 0.000 1.135 21 S CA 2.312 60.523 58.200 0.018 0.000 0.942 21 S CB -2.081 61.126 63.200 0.012 0.000 0.930 21 S HN 2.399 nan 8.310 nan 0.000 0.512 22 T N -2.268 112.297 114.554 0.018 0.000 2.897 22 T HA 0.747 5.106 4.350 0.015 0.000 0.278 22 T C 0.170 174.874 174.700 0.006 0.000 0.981 22 T CA -0.564 61.542 62.100 0.011 0.000 0.973 22 T CB 2.062 70.939 68.868 0.015 0.000 1.092 22 T HN 0.420 nan 8.240 nan 0.000 0.543 23 C N 0.811 120.109 119.300 -0.004 0.000 2.797 23 C HA 0.910 5.379 4.460 0.015 0.000 0.306 23 C C -0.695 174.284 174.990 -0.018 0.000 1.207 23 C CA -0.456 58.551 59.018 -0.017 0.000 1.507 23 C CB 1.399 29.120 27.740 -0.032 0.000 2.028 23 C HN 1.170 nan 8.230 nan 0.000 0.475 24 K N 0.867 121.257 120.400 -0.016 0.000 2.499 24 K HA 0.823 5.152 4.320 0.015 0.000 0.277 24 K C -0.778 175.813 176.600 -0.014 0.000 1.025 24 K CA -0.240 56.039 56.287 -0.015 0.000 0.900 24 K CB 2.102 34.632 32.500 0.050 0.000 1.494 24 K HN 0.799 nan 8.250 nan 0.000 0.442 25 T N -1.506 113.044 114.554 -0.006 0.000 2.906 25 T HA 0.384 4.743 4.350 0.015 0.000 0.295 25 T C 1.041 175.812 174.700 0.117 0.000 1.075 25 T CA -0.923 61.189 62.100 0.020 0.000 1.005 25 T CB 0.885 69.735 68.868 -0.029 0.000 1.136 25 T HN 0.406 nan 8.240 nan 0.000 0.498 26 L N 1.368 122.684 121.223 0.157 0.000 2.127 26 L HA -0.106 4.243 4.340 0.015 0.000 0.211 26 L C 3.054 180.053 176.870 0.215 0.000 1.089 26 L CA 1.676 56.671 54.840 0.259 0.000 0.757 26 L CB -0.714 41.448 42.059 0.172 0.000 0.899 26 L HN 0.968 nan 8.230 nan 0.000 0.434 27 S N -1.080 114.634 115.700 0.023 0.000 2.440 27 S HA -0.211 4.267 4.470 0.015 0.000 0.238 27 S C 1.445 176.081 174.600 0.060 0.000 1.010 27 S CA 1.300 59.492 58.200 -0.013 0.000 0.972 27 S CB -0.447 62.704 63.200 -0.083 0.000 0.774 27 S HN 0.404 nan 8.310 nan 0.000 0.501 28 D N 0.613 120.988 120.400 -0.040 0.000 2.351 28 D HA -0.053 4.596 4.640 0.015 0.000 0.216 28 D C 0.444 176.554 176.300 -0.316 0.000 0.968 28 D CA 0.913 54.775 54.000 -0.230 0.000 0.899 28 D CB -0.282 40.267 40.800 -0.417 0.000 0.907 28 D HN 0.678 nan 8.370 nan 0.000 0.514 29 Y N 0.268 120.626 120.300 0.098 0.000 2.524 29 Y HA 0.134 4.692 4.550 0.014 0.000 0.266 29 Y C 0.853 176.800 175.900 0.079 0.000 1.180 29 Y CA -0.284 57.868 58.100 0.086 0.000 1.244 29 Y CB -0.146 38.361 38.460 0.080 0.000 1.125 29 Y HN -0.289 nan 8.280 nan 0.000 0.524 30 T N 2.098 116.791 114.554 0.232 0.000 2.946 30 T HA -0.099 4.260 4.350 0.015 0.000 0.312 30 T C 0.680 175.358 174.700 -0.037 0.000 1.066 30 T CA 0.431 62.567 62.100 0.060 0.000 1.138 30 T CB 0.053 69.012 68.868 0.151 0.000 1.014 30 T HN 0.503 nan 8.240 nan 0.000 0.544 31 N N 0.337 118.950 118.700 -0.145 0.000 2.828 31 N HA -0.163 4.585 4.740 0.015 0.000 0.248 31 N C -0.219 175.248 175.510 -0.072 0.000 1.044 31 N CA 1.115 54.098 53.050 -0.110 0.000 0.851 31 N CB -0.876 37.584 38.487 -0.045 0.000 1.136 31 N HN 0.768 nan 8.380 nan 0.000 0.572 32 Q N -1.441 118.322 119.800 -0.062 0.000 2.484 32 Q HA 0.542 4.890 4.340 0.015 0.000 0.285 32 Q C -0.851 175.119 176.000 -0.050 0.000 1.097 32 Q CA -0.761 55.063 55.803 0.035 0.000 0.802 32 Q CB 1.140 29.972 28.738 0.157 0.000 1.444 32 Q HN 0.167 nan 8.270 nan 0.000 0.429 33 W N 1.332 122.674 121.300 0.070 0.000 2.316 33 W HA 0.503 5.175 4.660 0.020 0.000 0.321 33 W C -0.700 175.837 176.519 0.030 0.000 1.203 33 W CA -0.262 57.117 57.345 0.056 0.000 1.214 33 W CB 0.638 30.144 29.460 0.077 0.000 1.169 33 W HN 0.323 nan 8.180 nan 0.000 0.561 34 L N 4.063 125.413 121.223 0.211 0.000 2.356 34 L HA 0.599 4.948 4.340 0.015 0.000 0.277 34 L C -1.061 175.814 176.870 0.007 0.000 0.996 34 L CA -0.890 53.943 54.840 -0.013 0.000 0.822 34 L CB 1.632 43.579 42.059 -0.188 0.000 1.256 34 L HN 0.151 nan 8.230 nan 0.000 0.413 35 V N 6.262 126.083 119.914 -0.155 0.000 2.348 35 V HA 0.343 4.472 4.120 0.015 0.000 0.270 35 V C -0.296 175.624 176.094 -0.290 0.000 1.037 35 V CA -0.394 61.787 62.300 -0.199 0.000 0.872 35 V CB 1.144 32.681 31.823 -0.477 0.000 1.002 35 V HN 0.608 nan 8.190 nan 0.000 0.464 36 L N 8.280 129.424 121.223 -0.131 0.000 2.277 36 L HA 0.516 4.865 4.340 0.015 0.000 0.284 36 L C -0.637 176.171 176.870 -0.103 0.000 1.028 36 L CA -0.342 54.340 54.840 -0.264 0.000 0.835 36 L CB 0.749 42.627 42.059 -0.301 0.000 1.215 36 L HN 0.668 nan 8.230 nan 0.000 0.425 37 Y N 3.372 123.451 120.300 -0.369 0.000 2.328 37 Y HA 0.728 5.291 4.550 0.023 0.000 0.337 37 Y C -1.428 174.411 175.900 -0.102 0.000 0.966 37 Y CA -1.281 56.738 58.100 -0.134 0.000 1.136 37 Y CB 0.661 38.975 38.460 -0.243 0.000 1.170 37 Y HN 0.372 nan 8.280 nan 0.000 0.470 38 F N 5.736 125.781 119.950 0.159 0.000 2.404 38 F HA 0.483 5.020 4.527 0.017 0.000 0.339 38 F C -0.455 175.487 175.800 0.237 0.000 1.105 38 F CA -0.916 57.122 58.000 0.063 0.000 1.087 38 F CB 0.888 39.934 39.000 0.076 0.000 1.143 38 F HN 0.628 nan 8.300 nan 0.000 0.491 39 Y N 1.339 121.787 120.300 0.248 0.000 2.553 39 Y HA 0.583 5.146 4.550 0.022 0.000 0.347 39 Y C -2.642 173.377 175.900 0.199 0.000 1.019 39 Y CA -3.042 55.211 58.100 0.256 0.000 1.032 39 Y CB 0.944 39.601 38.460 0.329 0.000 1.284 39 Y HN 0.212 nan 8.280 nan 0.000 0.466 40 P HA 0.023 nan 4.420 nan 0.000 0.215 40 P C -0.395 176.949 177.300 0.073 0.000 1.157 40 P CA 2.506 65.676 63.100 0.117 0.000 0.868 40 P CB 0.077 31.857 31.700 0.133 0.000 0.788 41 K N -0.646 119.879 120.400 0.208 0.000 2.569 41 K HA 0.319 4.648 4.320 0.015 0.000 0.259 41 K C -1.184 175.557 176.600 0.235 0.000 0.932 41 K CA -0.753 55.621 56.287 0.145 0.000 0.833 41 K CB -0.010 32.534 32.500 0.073 0.000 1.340 41 K HN -0.227 nan 8.250 nan 0.000 0.429 42 D N 1.224 121.699 120.400 0.124 0.000 2.478 42 D HA 0.111 4.760 4.640 0.015 0.000 0.234 42 D C 0.214 176.128 176.300 -0.644 0.000 1.154 42 D CA 1.328 55.072 54.000 -0.426 0.000 0.874 42 D CB 0.325 40.952 40.800 -0.288 0.000 1.198 42 D HN 0.774 nan 8.370 nan 0.000 0.455 43 N N -0.907 116.994 118.700 -1.331 0.000 2.754 43 N HA -0.175 4.574 4.740 0.015 0.000 0.248 43 N C -0.676 174.750 175.510 -0.140 0.000 1.093 43 N CA 0.926 53.677 53.050 -0.499 0.000 0.699 43 N CB -0.972 37.335 38.487 -0.300 0.000 1.016 43 N HN 0.526 nan 8.380 nan 0.000 0.552 44 T N -4.499 110.031 114.554 -0.041 0.000 2.950 44 T HA 0.534 4.892 4.350 0.015 0.000 0.288 44 T C -1.990 172.774 174.700 0.106 0.000 1.035 44 T CA -2.034 60.095 62.100 0.047 0.000 1.028 44 T CB 2.484 71.394 68.868 0.071 0.000 1.109 44 T HN -0.338 nan 8.240 nan 0.000 0.514 45 P HA 0.010 nan 4.420 nan 0.000 0.215 45 P C 1.794 179.158 177.300 0.107 0.000 1.153 45 P CA 1.333 64.488 63.100 0.091 0.000 0.853 45 P CB -0.357 31.380 31.700 0.062 0.000 0.788 46 G N -0.221 108.641 108.800 0.104 0.000 2.402 46 G HA2 -0.245 3.724 3.960 0.015 0.000 0.216 46 G HA3 -0.245 3.724 3.960 0.015 0.000 0.216 46 G C 1.749 176.736 174.900 0.146 0.000 1.162 46 G CA 1.310 46.474 45.100 0.106 0.000 0.777 46 G HN 0.413 nan 8.290 nan 0.000 0.539 47 S N 0.299 116.120 115.700 0.201 0.000 2.414 47 S HA -0.006 4.473 4.470 0.015 0.000 0.227 47 S C 2.414 177.228 174.600 0.357 0.000 1.022 47 S CA 1.555 59.895 58.200 0.233 0.000 0.958 47 S CB -0.264 63.094 63.200 0.263 0.000 0.797 47 S HN 0.204 nan 8.310 nan 0.000 0.493 48 S N 1.806 117.772 115.700 0.443 0.000 2.355 48 S HA -0.071 4.407 4.470 0.015 0.000 0.222 48 S C 2.064 176.824 174.600 0.267 0.000 1.031 48 S CA 1.722 60.197 58.200 0.458 0.000 0.993 48 S CB -1.023 62.396 63.200 0.366 0.000 0.859 48 S HN 0.715 nan 8.310 nan 0.000 0.453 49 T N 1.823 116.475 114.554 0.164 0.000 2.708 49 T HA -0.142 4.217 4.350 0.015 0.000 0.266 49 T C 1.819 176.533 174.700 0.023 0.000 1.037 49 T CA 1.491 63.639 62.100 0.079 0.000 1.146 49 T CB -0.338 68.558 68.868 0.045 0.000 0.865 49 T HN 0.536 nan 8.240 nan 0.000 0.435 50 E N 0.457 120.667 120.200 0.017 0.000 2.058 50 E HA -0.139 4.220 4.350 0.015 0.000 0.194 50 E C 2.465 178.982 176.600 -0.138 0.000 0.997 50 E CA 1.257 57.601 56.400 -0.093 0.000 0.801 50 E CB -0.504 29.176 29.700 -0.033 0.000 0.746 50 E HN 0.509 nan 8.360 nan 0.000 0.450 51 G N 1.162 109.929 108.800 -0.055 0.000 2.446 51 G HA2 -0.262 3.707 3.960 0.015 0.000 0.217 51 G HA3 -0.262 3.707 3.960 0.015 0.000 0.217 51 G C 1.578 176.428 174.900 -0.084 0.000 1.168 51 G CA 0.926 45.859 45.100 -0.278 0.000 0.771 51 G HN 0.226 nan 8.290 nan 0.000 0.551 52 L N 0.111 121.439 121.223 0.174 0.000 2.083 52 L HA -0.049 4.300 4.340 0.015 0.000 0.209 52 L C 2.893 179.792 176.870 0.048 0.000 1.083 52 L CA 1.149 56.109 54.840 0.200 0.000 0.752 52 L CB -0.367 41.794 42.059 0.170 0.000 0.899 52 L HN 0.306 nan 8.230 nan 0.000 0.433 53 E N -0.382 119.770 120.200 -0.081 0.000 2.072 53 E HA -0.179 4.180 4.350 0.015 0.000 0.191 53 E C 2.158 178.597 176.600 -0.269 0.000 0.985 53 E CA 1.056 57.332 56.400 -0.206 0.000 0.801 53 E CB -0.102 29.404 29.700 -0.323 0.000 0.750 53 E HN 0.342 nan 8.360 nan 0.000 0.452 54 F N 1.546 121.336 119.950 -0.266 0.000 2.171 54 F HA -0.150 4.379 4.527 0.003 0.000 0.300 54 F C 2.242 177.945 175.800 -0.162 0.000 1.090 54 F CA 1.113 58.901 58.000 -0.352 0.000 1.293 54 F CB -0.465 38.038 39.000 -0.829 0.000 1.013 54 F HN -0.000 nan 8.300 nan 0.000 0.486 55 N N 0.460 119.286 118.700 0.210 0.000 2.142 55 N HA -0.166 4.583 4.740 0.015 0.000 0.186 55 N C 1.859 177.483 175.510 0.189 0.000 1.023 55 N CA 0.850 54.097 53.050 0.328 0.000 0.852 55 N CB -0.414 38.302 38.487 0.381 0.000 0.998 55 N HN 0.181 nan 8.380 nan 0.000 0.424 56 L N 0.384 121.677 121.223 0.116 0.000 2.081 56 L HA -0.033 4.316 4.340 0.015 0.000 0.212 56 L C 1.570 178.477 176.870 0.062 0.000 1.080 56 L CA 1.626 56.505 54.840 0.065 0.000 0.754 56 L CB -0.376 41.691 42.059 0.014 0.000 0.893 56 L HN 0.282 nan 8.230 nan 0.000 0.433 57 L N -1.575 119.700 121.223 0.087 0.000 2.567 57 L HA -0.008 4.341 4.340 0.015 0.000 0.225 57 L C 2.171 179.182 176.870 0.235 0.000 1.119 57 L CA -0.125 54.768 54.840 0.090 0.000 0.871 57 L CB -0.244 41.857 42.059 0.070 0.000 1.036 57 L HN 0.296 nan 8.230 nan 0.000 0.459 58 L N 1.625 123.005 121.223 0.262 0.000 2.051 58 L HA -0.155 4.194 4.340 0.015 0.000 0.214 58 L C -0.520 176.487 176.870 0.228 0.000 1.076 58 L CA 2.299 57.309 54.840 0.283 0.000 0.758 58 L CB -1.166 41.018 42.059 0.209 0.000 0.890 58 L HN 0.116 nan 8.230 nan 0.000 0.433 59 P HA -0.168 nan 4.420 nan 0.000 0.218 59 P C 1.396 178.731 177.300 0.059 0.000 1.149 59 P CA 1.381 64.536 63.100 0.091 0.000 0.817 59 P CB -0.048 31.686 31.700 0.057 0.000 0.785 60 Q N -1.787 118.020 119.800 0.011 0.000 2.119 60 Q HA -0.116 4.233 4.340 0.015 0.000 0.201 60 Q C 1.919 177.850 176.000 -0.115 0.000 0.972 60 Q CA 1.222 56.969 55.803 -0.094 0.000 0.847 60 Q CB -0.573 28.043 28.738 -0.204 0.000 0.903 60 Q HN 0.251 nan 8.270 nan 0.000 0.433 61 F N 1.456 121.396 119.950 -0.017 0.000 2.102 61 F HA -0.180 4.337 4.527 -0.017 0.000 0.298 61 F C 2.124 177.932 175.800 0.013 0.000 1.105 61 F CA 1.389 59.380 58.000 -0.014 0.000 1.239 61 F CB -0.211 38.781 39.000 -0.014 0.000 0.991 61 F HN 0.073 nan 8.300 nan 0.000 0.474 62 E N -0.292 120.044 120.200 0.227 0.000 2.204 62 E HA -0.282 4.076 4.350 0.015 0.000 0.195 62 E C 2.059 178.724 176.600 0.108 0.000 0.990 62 E CA 1.046 57.540 56.400 0.156 0.000 0.821 62 E CB -0.340 29.440 29.700 0.133 0.000 0.750 62 E HN 0.534 nan 8.360 nan 0.000 0.477 63 Q N 1.301 121.145 119.800 0.073 0.000 2.291 63 Q HA -0.121 4.227 4.340 0.015 0.000 0.205 63 Q C 1.532 177.556 176.000 0.041 0.000 0.970 63 Q CA 0.983 56.811 55.803 0.043 0.000 0.876 63 Q CB 0.020 28.765 28.738 0.011 0.000 0.935 63 Q HN 0.465 nan 8.270 nan 0.000 0.455 64 I N -2.785 117.813 120.570 0.047 0.000 3.569 64 I HA 0.408 4.587 4.170 0.015 0.000 0.334 64 I C -0.379 175.812 176.117 0.123 0.000 1.570 64 I CA -0.534 60.792 61.300 0.044 0.000 1.082 64 I CB 0.049 38.026 38.000 -0.038 0.000 1.323 64 I HN 0.046 nan 8.210 nan 0.000 0.489 65 N N 1.956 120.753 118.700 0.161 0.000 2.815 65 N HA -0.166 4.583 4.740 0.015 0.000 0.248 65 N C -0.674 175.027 175.510 0.318 0.000 1.110 65 N CA 0.909 54.094 53.050 0.224 0.000 0.699 65 N CB -0.954 37.679 38.487 0.245 0.000 1.040 65 N HN 0.826 nan 8.380 nan 0.000 0.555 66 A N -0.834 122.149 122.820 0.272 0.000 2.413 66 A HA 0.841 5.170 4.320 0.015 0.000 0.307 66 A C 0.176 177.876 177.584 0.194 0.000 1.087 66 A CA 0.247 52.464 52.037 0.300 0.000 0.750 66 A CB 2.096 21.308 19.000 0.353 0.000 1.296 66 A HN 0.389 nan 8.150 nan 0.000 0.423 67 T N -0.559 114.043 114.554 0.080 0.000 2.778 67 T HA 0.640 4.999 4.350 0.015 0.000 0.293 67 T C -1.585 172.940 174.700 -0.291 0.000 1.144 67 T CA -0.284 61.793 62.100 -0.040 0.000 1.010 67 T CB 1.418 70.332 68.868 0.078 0.000 1.325 67 T HN 0.898 nan 8.240 nan 0.000 0.515 68 V N 2.502 122.185 119.914 -0.385 0.000 2.604 68 V HA 0.653 4.782 4.120 0.015 0.000 0.305 68 V C -0.740 175.086 176.094 -0.446 0.000 1.043 68 V CA -0.750 61.166 62.300 -0.641 0.000 0.888 68 V CB 1.692 32.863 31.823 -1.087 0.000 0.995 68 V HN 0.721 nan 8.190 nan 0.000 0.429 69 L N 3.178 124.121 121.223 -0.468 0.000 2.409 69 L HA 0.738 5.087 4.340 0.015 0.000 0.272 69 L C 0.455 176.998 176.870 -0.546 0.000 0.980 69 L CA -0.381 54.256 54.840 -0.338 0.000 0.826 69 L CB 2.157 44.001 42.059 -0.359 0.000 1.268 69 L HN 0.815 nan 8.230 nan 0.000 0.407 70 G N 2.253 110.736 108.800 -0.529 0.000 2.451 70 G HA2 0.631 4.600 3.960 0.015 0.000 0.303 70 G HA3 0.631 4.600 3.960 0.015 0.000 0.303 70 G C -1.007 173.555 174.900 -0.563 0.000 1.166 70 G CA -0.329 44.117 45.100 -1.090 0.000 0.884 70 G HN 0.299 nan 8.290 nan 0.000 0.514 71 V N 0.550 120.093 119.914 -0.619 0.000 2.668 71 V HA 0.732 4.861 4.120 0.015 0.000 0.304 71 V C -0.054 175.650 176.094 -0.650 0.000 1.071 71 V CA -0.528 61.436 62.300 -0.559 0.000 0.894 71 V CB 1.228 32.485 31.823 -0.943 0.000 1.008 71 V HN 1.248 nan 8.190 nan 0.000 0.425 72 S N 3.967 119.428 115.700 -0.399 0.000 2.705 72 S HA 0.662 5.141 4.470 0.015 0.000 0.280 72 S C -0.111 174.449 174.600 -0.066 0.000 1.174 72 S CA -0.985 57.008 58.200 -0.346 0.000 0.823 72 S CB 2.202 65.056 63.200 -0.577 0.000 1.162 72 S HN 0.502 nan 8.310 nan 0.000 0.487 73 R N 0.676 121.145 120.500 -0.052 0.000 2.334 73 R HA 0.343 4.692 4.340 0.015 0.000 0.220 73 R C -0.413 175.842 176.300 -0.074 0.000 0.917 73 R CA -0.056 56.026 56.100 -0.029 0.000 1.073 73 R CB -0.346 29.948 30.300 -0.009 0.000 1.056 73 R HN 0.559 nan 8.270 nan 0.000 0.506 74 D N 0.736 121.075 120.400 -0.101 0.000 2.357 74 D HA 0.003 4.652 4.640 0.015 0.000 0.242 74 D C 0.398 176.475 176.300 -0.372 0.000 1.153 74 D CA 0.282 54.178 54.000 -0.173 0.000 0.918 74 D CB 0.957 41.710 40.800 -0.078 0.000 1.181 74 D HN 0.145 nan 8.370 nan 0.000 0.435 75 S N -0.378 115.171 115.700 -0.251 0.000 2.589 75 S HA 0.039 4.518 4.470 0.015 0.000 0.265 75 S C 1.524 175.939 174.600 -0.309 0.000 1.342 75 S CA -0.893 57.172 58.200 -0.226 0.000 1.005 75 S CB 0.912 64.047 63.200 -0.107 0.000 0.909 75 S HN 0.270 nan 8.310 nan 0.000 0.555 76 V N 1.929 121.744 119.914 -0.164 0.000 2.324 76 V HA -0.214 3.915 4.120 0.015 0.000 0.250 76 V C 2.734 178.835 176.094 0.012 0.000 1.060 76 V CA 2.422 64.691 62.300 -0.053 0.000 1.042 76 V CB -1.119 30.703 31.823 -0.002 0.000 0.650 76 V HN 1.032 nan 8.190 nan 0.000 0.450 77 K N -0.095 120.300 120.400 -0.009 0.000 2.063 77 K HA -0.227 4.102 4.320 0.015 0.000 0.208 77 K C 2.505 179.133 176.600 0.046 0.000 1.048 77 K CA 1.866 58.164 56.287 0.019 0.000 0.928 77 K CB -0.342 32.159 32.500 0.002 0.000 0.713 77 K HN 0.413 nan 8.250 nan 0.000 0.442 78 S N -0.062 115.651 115.700 0.021 0.000 2.356 78 S HA -0.186 4.293 4.470 0.015 0.000 0.223 78 S C 1.888 176.624 174.600 0.227 0.000 1.032 78 S CA 1.280 59.521 58.200 0.068 0.000 1.005 78 S CB -0.420 62.786 63.200 0.010 0.000 0.867 78 S HN 0.461 nan 8.310 nan 0.000 0.449 79 H N 1.625 120.779 119.070 0.140 0.000 2.352 79 H HA -0.028 4.539 4.556 0.019 0.000 0.299 79 H C 1.985 177.414 175.328 0.169 0.000 1.097 79 H CA 1.678 57.860 56.048 0.224 0.000 1.311 79 H CB -0.809 29.055 29.762 0.171 0.000 1.377 79 H HN 0.464 nan 8.280 nan 0.000 0.504 80 D N -0.279 120.256 120.400 0.224 0.000 2.144 80 D HA -0.077 4.572 4.640 0.015 0.000 0.200 80 D C 2.223 178.577 176.300 0.090 0.000 0.978 80 D CA 1.021 55.091 54.000 0.118 0.000 0.833 80 D CB -0.195 40.649 40.800 0.075 0.000 0.961 80 D HN 0.208 nan 8.370 nan 0.000 0.470 81 S N -0.100 115.667 115.700 0.112 0.000 2.383 81 S HA -0.089 4.390 4.470 0.015 0.000 0.227 81 S C 1.711 176.384 174.600 0.121 0.000 1.026 81 S CA 0.359 58.610 58.200 0.085 0.000 0.981 81 S CB -0.257 62.988 63.200 0.075 0.000 0.818 81 S HN 0.351 nan 8.310 nan 0.000 0.472 82 F N 1.934 121.869 119.950 -0.025 0.000 2.128 82 F HA -0.186 4.357 4.527 0.027 0.000 0.295 82 F C 2.714 178.329 175.800 -0.308 0.000 1.100 82 F CA 1.200 59.140 58.000 -0.101 0.000 1.260 82 F CB -0.210 38.819 39.000 0.049 0.000 1.009 82 F HN 0.393 nan 8.300 nan 0.000 0.476 83 C N 0.747 119.930 119.300 -0.193 0.000 2.425 83 C HA 0.047 4.516 4.460 0.015 0.000 0.277 83 C C 2.853 177.618 174.990 -0.376 0.000 1.280 83 C CA 0.584 59.338 59.018 -0.440 0.000 1.744 83 C CB -1.862 25.786 27.740 -0.154 0.000 1.989 83 C HN 0.516 nan 8.230 nan 0.000 0.491 84 A N 1.555 124.263 122.820 -0.186 0.000 1.873 84 A HA -0.138 4.191 4.320 0.015 0.000 0.215 84 A C 2.423 179.900 177.584 -0.179 0.000 1.186 84 A CA 1.969 53.919 52.037 -0.145 0.000 0.616 84 A CB -0.757 18.203 19.000 -0.067 0.000 0.823 84 A HN 0.726 nan 8.150 nan 0.000 0.442 85 K N -0.875 119.426 120.400 -0.165 0.000 2.063 85 K HA -0.191 4.138 4.320 0.015 0.000 0.208 85 K C 1.928 178.383 176.600 -0.242 0.000 1.048 85 K CA 1.672 57.875 56.287 -0.140 0.000 0.928 85 K CB -0.098 32.367 32.500 -0.058 0.000 0.713 85 K HN 0.423 nan 8.250 nan 0.000 0.442 86 Q N -0.958 118.543 119.800 -0.498 0.000 2.398 86 Q HA 0.063 4.412 4.340 0.015 0.000 0.204 86 Q C 0.913 176.627 176.000 -0.477 0.000 0.932 86 Q CA 0.984 56.407 55.803 -0.634 0.000 0.916 86 Q CB 0.812 28.727 28.738 -1.371 0.000 1.024 86 Q HN 0.615 nan 8.270 nan 0.000 0.504 87 G N 1.614 110.166 108.800 -0.412 0.000 2.198 87 G HA2 -0.238 3.731 3.960 0.015 0.000 0.257 87 G HA3 -0.238 3.731 3.960 0.015 0.000 0.257 87 G C -0.356 174.479 174.900 -0.108 0.000 1.042 87 G CA -0.245 44.729 45.100 -0.210 0.000 0.791 87 G HN 0.138 nan 8.290 nan 0.000 0.502 88 F N 0.753 120.527 119.950 -0.294 0.000 2.529 88 F HA 0.381 4.912 4.527 0.007 0.000 0.365 88 F C 1.980 177.555 175.800 -0.374 0.000 1.102 88 F CA 0.094 57.823 58.000 -0.452 0.000 1.271 88 F CB 0.842 39.321 39.000 -0.868 0.000 1.120 88 F HN 0.188 nan 8.300 nan 0.000 0.579 89 T N -0.638 113.878 114.554 -0.063 0.000 3.040 89 T HA 0.199 4.557 4.350 0.015 0.000 0.250 89 T C 0.107 174.815 174.700 0.013 0.000 1.058 89 T CA -0.118 61.983 62.100 0.002 0.000 0.988 89 T CB -0.612 68.310 68.868 0.090 0.000 0.993 89 T HN 0.259 nan 8.240 nan 0.000 0.519 90 F N 0.898 120.859 119.950 0.018 0.000 2.497 90 F HA 0.910 5.435 4.527 -0.004 0.000 0.331 90 F C -3.154 172.625 175.800 -0.035 0.000 1.060 90 F CA -3.416 54.565 58.000 -0.031 0.000 0.989 90 F CB -0.102 38.836 39.000 -0.103 0.000 1.245 90 F HN -0.281 nan 8.300 nan 0.000 0.486 91 P HA 0.476 nan 4.420 nan 0.000 0.278 91 P C -1.259 176.044 177.300 0.005 0.000 1.258 91 P CA -0.542 62.564 63.100 0.010 0.000 0.811 91 P CB 1.217 32.955 31.700 0.063 0.000 1.063 92 L N 0.758 121.944 121.223 -0.061 0.000 2.333 92 L HA 0.411 4.760 4.340 0.015 0.000 0.280 92 L C -0.399 176.467 176.870 -0.006 0.000 1.004 92 L CA -1.225 53.525 54.840 -0.150 0.000 0.820 92 L CB 1.835 43.587 42.059 -0.511 0.000 1.247 92 L HN 0.040 nan 8.230 nan 0.000 0.416 93 V N 1.880 121.780 119.914 -0.024 0.000 2.508 93 V HA 0.042 4.171 4.120 0.015 0.000 0.281 93 V C 0.728 176.977 176.094 0.260 0.000 1.041 93 V CA -0.043 62.301 62.300 0.073 0.000 1.016 93 V CB 1.412 33.201 31.823 -0.056 0.000 0.984 93 V HN 0.813 nan 8.190 nan 0.000 0.478 94 S N 3.029 118.857 115.700 0.213 0.000 2.411 94 S HA 0.129 4.608 4.470 0.015 0.000 0.304 94 S C 0.195 174.812 174.600 0.028 0.000 1.098 94 S CA -0.640 57.575 58.200 0.025 0.000 1.068 94 S CB -0.143 62.992 63.200 -0.108 0.000 1.032 94 S HN 0.834 nan 8.310 nan 0.000 0.511 95 D N 3.504 123.927 120.400 0.039 0.000 3.057 95 D HA 0.177 4.826 4.640 0.015 0.000 0.246 95 D C 1.358 177.684 176.300 0.043 0.000 1.238 95 D CA -0.135 53.904 54.000 0.065 0.000 0.949 95 D CB -0.041 40.808 40.800 0.082 0.000 1.086 95 D HN 0.525 nan 8.370 nan 0.000 0.487 96 S N -0.538 115.174 115.700 0.020 0.000 2.522 96 S HA -0.065 4.414 4.470 0.015 0.000 0.227 96 S C 1.009 175.621 174.600 0.020 0.000 0.986 96 S CA 0.138 58.338 58.200 0.000 0.000 0.929 96 S CB 0.236 63.423 63.200 -0.021 0.000 0.769 96 S HN 0.233 nan 8.310 nan 0.000 0.529 97 D N 1.273 121.701 120.400 0.046 0.000 2.349 97 D HA 0.421 5.069 4.640 0.015 0.000 0.214 97 D C 1.152 177.475 176.300 0.039 0.000 1.063 97 D CA 0.657 54.684 54.000 0.044 0.000 0.847 97 D CB 0.493 41.332 40.800 0.064 0.000 0.933 97 D HN 0.464 nan 8.370 nan 0.000 0.513 98 A N 0.537 123.386 122.820 0.049 0.000 2.861 98 A HA -0.283 4.045 4.320 0.015 0.000 0.261 98 A C 1.547 179.157 177.584 0.042 0.000 1.351 98 A CA 0.796 52.863 52.037 0.051 0.000 0.904 98 A CB -2.417 16.604 19.000 0.035 0.000 1.076 98 A HN 0.387 nan 8.150 nan 0.000 0.729 99 I N -1.061 119.520 120.570 0.019 0.000 2.202 99 I HA -0.227 3.952 4.170 0.015 0.000 0.242 99 I C 2.438 178.534 176.117 -0.036 0.000 1.091 99 I CA 1.805 63.051 61.300 -0.091 0.000 1.368 99 I CB -0.248 37.553 38.000 -0.331 0.000 1.058 99 I HN 0.554 nan 8.210 nan 0.000 0.410 100 L N -0.432 120.842 121.223 0.086 0.000 2.093 100 L HA -0.224 4.125 4.340 0.015 0.000 0.208 100 L C 2.694 179.781 176.870 0.363 0.000 1.085 100 L CA 1.007 56.013 54.840 0.278 0.000 0.755 100 L CB -0.456 41.801 42.059 0.331 0.000 0.904 100 L HN 0.418 nan 8.230 nan 0.000 0.435 101 C N 0.036 119.502 119.300 0.277 0.000 2.413 101 C HA -0.177 4.292 4.460 0.015 0.000 0.276 101 C C 2.807 177.800 174.990 0.005 0.000 1.248 101 C CA 0.888 59.972 59.018 0.110 0.000 1.742 101 C CB -0.629 27.176 27.740 0.110 0.000 2.017 101 C HN 0.419 nan 8.230 nan 0.000 0.481 102 K N 0.711 121.137 120.400 0.044 0.000 2.103 102 K HA -0.029 4.300 4.320 0.015 0.000 0.204 102 K C 2.278 178.937 176.600 0.099 0.000 1.052 102 K CA 1.276 57.592 56.287 0.047 0.000 0.945 102 K CB -0.304 32.216 32.500 0.033 0.000 0.722 102 K HN 0.456 nan 8.250 nan 0.000 0.443 103 A N 0.805 123.667 122.820 0.070 0.000 1.908 103 A HA -0.155 4.173 4.320 0.015 0.000 0.218 103 A C 1.679 179.189 177.584 -0.124 0.000 1.181 103 A CA 1.457 53.499 52.037 0.009 0.000 0.627 103 A CB -0.597 18.372 19.000 -0.053 0.000 0.818 103 A HN 0.238 nan 8.150 nan 0.000 0.445 104 F N -0.953 118.866 119.950 -0.220 0.000 2.765 104 F HA 0.166 4.704 4.527 0.018 0.000 0.302 104 F C 0.657 176.182 175.800 -0.459 0.000 1.111 104 F CA 0.420 58.123 58.000 -0.496 0.000 1.359 104 F CB 0.082 38.564 39.000 -0.863 0.000 1.097 104 F HN 0.305 nan 8.300 nan 0.000 0.577 105 D N 0.188 120.412 120.400 -0.294 0.000 2.716 105 D HA -0.162 4.487 4.640 0.015 0.000 0.239 105 D C 0.820 177.003 176.300 -0.195 0.000 1.125 105 D CA 0.924 54.695 54.000 -0.382 0.000 0.681 105 D CB -0.960 39.307 40.800 -0.889 0.000 1.070 105 D HN 0.265 nan 8.370 nan 0.000 0.432 106 V N -2.211 117.588 119.914 -0.192 0.000 3.621 106 V HA 0.313 4.441 4.120 0.015 0.000 0.285 106 V C 1.002 177.046 176.094 -0.083 0.000 1.346 106 V CA -0.383 61.822 62.300 -0.158 0.000 1.104 106 V CB 0.112 31.721 31.823 -0.355 0.000 0.913 106 V HN 0.209 nan 8.190 nan 0.000 0.432 107 I N 3.090 123.622 120.570 -0.062 0.000 2.396 107 I HA 0.552 4.731 4.170 0.015 0.000 0.289 107 I C 0.094 176.204 176.117 -0.011 0.000 1.056 107 I CA 0.454 61.741 61.300 -0.020 0.000 1.365 107 I CB 0.564 38.561 38.000 -0.005 0.000 1.407 107 I HN 0.306 nan 8.210 nan 0.000 0.509 108 K N 5.505 125.904 120.400 -0.001 0.000 2.480 108 K HA 0.542 4.871 4.320 0.015 0.000 0.258 108 K C -0.662 175.944 176.600 0.009 0.000 0.990 108 K CA -0.843 55.446 56.287 0.003 0.000 0.857 108 K CB 2.039 34.542 32.500 0.005 0.000 1.384 108 K HN 0.404 nan 8.250 nan 0.000 0.446 109 E N 1.204 121.409 120.200 0.009 0.000 2.133 109 E HA 0.511 4.870 4.350 0.015 0.000 0.274 109 E C -0.104 176.503 176.600 0.012 0.000 0.930 109 E CA -0.501 55.906 56.400 0.011 0.000 0.770 109 E CB 1.466 31.172 29.700 0.010 0.000 1.104 109 E HN 0.589 nan 8.360 nan 0.000 0.403 110 K N 0.782 121.190 120.400 0.014 0.000 2.082 110 K HA 0.746 5.075 4.320 0.015 0.000 0.246 110 K C 1.120 177.728 176.600 0.013 0.000 1.061 110 K CA 0.303 56.599 56.287 0.014 0.000 0.952 110 K CB -0.988 31.523 32.500 0.018 0.000 1.513 110 K HN 0.519 nan 8.250 nan 0.000 0.631 111 T N -0.278 114.284 114.554 0.014 0.000 2.612 111 T HA 0.413 4.772 4.350 0.015 0.000 0.251 111 T C 1.907 176.614 174.700 0.012 0.000 1.090 111 T CA 3.328 65.435 62.100 0.012 0.000 1.198 111 T CB -1.040 67.836 68.868 0.013 0.000 0.878 111 T HN 1.836 nan 8.240 nan 0.000 0.401 112 M N 0.282 119.890 119.600 0.013 0.000 2.188 112 M HA 0.483 4.972 4.480 0.015 0.000 0.373 112 M C 0.314 176.620 176.300 0.010 0.000 1.192 112 M CA 0.829 56.136 55.300 0.012 0.000 0.854 112 M CB -2.486 30.122 32.600 0.013 0.000 1.821 112 M HN 1.983 nan 8.290 nan 0.000 0.488 117 V N 1.887 121.808 119.914 0.011 0.000 2.350 117 V HA 0.942 5.071 4.120 0.015 0.000 0.285 117 V C 0.313 176.415 176.094 0.013 0.000 1.014 117 V CA -0.016 62.292 62.300 0.013 0.000 0.831 117 V CB 1.065 32.897 31.823 0.015 0.000 1.000 117 V HN 1.520 nan 8.190 nan 0.000 0.433 118 I N 2.832 123.410 120.570 0.013 0.000 2.436 118 I HA 1.080 5.258 4.170 0.015 0.000 0.289 118 I C 0.463 176.589 176.117 0.015 0.000 1.010 118 I CA 0.059 61.367 61.300 0.013 0.000 1.098 118 I CB 1.268 39.275 38.000 0.011 0.000 1.266 118 I HN 0.893 nan 8.210 nan 0.000 0.434 119 G N 3.443 112.253 108.800 0.017 0.000 2.554 119 G HA2 0.594 4.562 3.960 0.015 0.000 0.306 119 G HA3 0.594 4.562 3.960 0.015 0.000 0.306 119 G C -1.097 173.818 174.900 0.024 0.000 1.320 119 G CA -0.653 44.459 45.100 0.021 0.000 0.800 119 G HN 0.911 nan 8.290 nan 0.000 0.481 120 I N 1.125 121.715 120.570 0.034 0.000 2.471 120 I HA 0.155 4.334 4.170 0.015 0.000 0.286 120 I C 0.624 176.775 176.117 0.056 0.000 1.079 120 I CA 0.060 61.388 61.300 0.046 0.000 1.398 120 I CB 1.295 39.339 38.000 0.073 0.000 1.403 120 I HN 0.520 nan 8.210 nan 0.000 0.530 121 E N 7.473 127.698 120.200 0.042 0.000 2.223 121 E HA 0.106 4.464 4.350 0.015 0.000 0.282 121 E C 0.058 176.708 176.600 0.083 0.000 1.046 121 E CA -0.748 55.682 56.400 0.050 0.000 0.857 121 E CB 0.659 30.376 29.700 0.028 0.000 1.055 121 E HN 0.395 nan 8.360 nan 0.000 0.409 122 R N 2.904 123.467 120.500 0.104 0.000 2.486 122 R HA 0.029 4.378 4.340 0.015 0.000 0.303 122 R C -1.084 175.281 176.300 0.109 0.000 0.958 122 R CA 0.693 56.881 56.100 0.147 0.000 1.077 122 R CB 0.265 30.634 30.300 0.116 0.000 0.921 122 R HN 0.443 nan 8.270 nan 0.000 0.406 123 S N 1.873 117.689 115.700 0.194 0.000 2.537 123 S HA 0.424 4.902 4.470 0.015 0.000 0.270 123 S C -1.357 173.396 174.600 0.256 0.000 1.142 123 S CA -0.780 57.493 58.200 0.122 0.000 0.870 123 S CB 2.470 65.719 63.200 0.082 0.000 1.112 123 S HN 0.600 nan 8.310 nan 0.000 0.466 124 T N 2.182 116.782 114.554 0.077 0.000 2.912 124 T HA 0.679 5.038 4.350 0.015 0.000 0.299 124 T C -1.526 173.174 174.700 -0.000 0.000 1.052 124 T CA -0.399 61.842 62.100 0.234 0.000 0.996 124 T CB 0.619 69.704 68.868 0.361 0.000 1.070 124 T HN 0.384 nan 8.240 nan 0.000 0.465 125 F N 1.887 122.100 119.950 0.438 0.000 2.520 125 F HA 0.648 5.183 4.527 0.014 0.000 0.322 125 F C -0.422 175.603 175.800 0.375 0.000 1.103 125 F CA -1.145 57.114 58.000 0.431 0.000 0.926 125 F CB 1.573 40.806 39.000 0.389 0.000 1.154 125 F HN 0.288 nan 8.300 nan 0.000 0.453 126 L N 5.138 126.704 121.223 0.570 0.000 2.262 126 L HA 0.598 4.946 4.340 0.015 0.000 0.288 126 L C -0.910 176.214 176.870 0.423 0.000 1.035 126 L CA -0.191 54.931 54.840 0.471 0.000 0.820 126 L CB 0.298 42.647 42.059 0.483 0.000 1.204 126 L HN 0.458 nan 8.230 nan 0.000 0.424 127 I N 5.218 126.002 120.570 0.357 0.000 2.336 127 I HA 0.478 4.657 4.170 0.015 0.000 0.292 127 I C 1.034 177.202 176.117 0.085 0.000 0.991 127 I CA -0.438 61.005 61.300 0.239 0.000 1.227 127 I CB 1.480 39.612 38.000 0.219 0.000 1.366 127 I HN 0.726 nan 8.210 nan 0.000 0.466 128 G N 6.111 114.816 108.800 -0.158 0.000 2.563 128 G HA2 0.297 4.266 3.960 0.015 0.000 0.283 128 G HA3 0.297 4.266 3.960 0.015 0.000 0.283 128 G C -1.702 172.804 174.900 -0.658 0.000 1.309 128 G CA -0.883 43.735 45.100 -0.802 0.000 1.022 128 G HN 0.435 nan 8.290 nan 0.000 0.501 129 P HA -0.015 nan 4.420 nan 0.000 0.229 129 P C 1.310 178.282 177.300 -0.547 0.000 1.160 129 P CA 1.393 64.149 63.100 -0.574 0.000 0.777 129 P CB 0.174 31.566 31.700 -0.513 0.000 0.814 130 T N -5.158 109.109 114.554 -0.479 0.000 3.214 130 T HA 0.209 4.568 4.350 0.015 0.000 0.264 130 T C 0.094 174.623 174.700 -0.286 0.000 1.012 130 T CA -0.427 61.435 62.100 -0.397 0.000 0.901 130 T CB -1.185 67.572 68.868 -0.186 0.000 1.070 130 T HN 0.173 nan 8.240 nan 0.000 0.561 131 H N -0.493 118.534 119.070 -0.071 0.000 3.049 131 H HA -0.114 4.451 4.556 0.014 0.000 0.250 131 H C 0.242 175.568 175.328 -0.003 0.000 1.219 131 H CA 0.316 56.355 56.048 -0.014 0.000 1.117 131 H CB -1.497 28.271 29.762 0.011 0.000 1.251 131 H HN 0.434 nan 8.280 nan 0.000 0.338 132 R N 0.720 121.236 120.500 0.026 0.000 2.536 132 R HA 0.368 4.717 4.340 0.015 0.000 0.279 132 R C 0.240 176.591 176.300 0.085 0.000 1.001 132 R CA -1.120 55.008 56.100 0.045 0.000 1.027 132 R CB 1.217 31.523 30.300 0.011 0.000 1.096 132 R HN 0.018 nan 8.270 nan 0.000 0.502 133 I N 3.085 123.728 120.570 0.120 0.000 2.505 133 I HA -0.046 4.133 4.170 0.015 0.000 0.287 133 I C 1.232 177.446 176.117 0.161 0.000 1.104 133 I CA 0.380 61.802 61.300 0.204 0.000 1.387 133 I CB 0.991 39.128 38.000 0.228 0.000 1.404 133 I HN 0.512 nan 8.210 nan 0.000 0.528 134 V N 5.581 125.606 119.914 0.186 0.000 2.922 134 V HA 0.141 4.270 4.120 0.015 0.000 0.242 134 V C 0.671 176.821 176.094 0.093 0.000 1.094 134 V CA 0.879 63.257 62.300 0.129 0.000 1.106 134 V CB 0.041 31.962 31.823 0.164 0.000 0.799 134 V HN 0.676 nan 8.190 nan 0.000 0.474 135 E N -0.308 119.953 120.200 0.102 0.000 2.340 135 E HA 0.738 5.097 4.350 0.015 0.000 0.273 135 E C -1.048 175.511 176.600 -0.068 0.000 0.891 135 E CA -0.401 55.921 56.400 -0.129 0.000 0.757 135 E CB 2.581 32.027 29.700 -0.423 0.000 1.231 135 E HN 0.152 nan 8.360 nan 0.000 0.439 136 A N 2.426 125.084 122.820 -0.270 0.000 2.446 136 A HA 0.539 4.868 4.320 0.015 0.000 0.282 136 A C -1.422 176.002 177.584 -0.266 0.000 1.102 136 A CA -0.748 51.172 52.037 -0.196 0.000 0.737 136 A CB 0.852 19.852 19.000 -0.000 0.000 1.212 136 A HN 0.459 nan 8.150 nan 0.000 0.434 137 W N 2.698 123.860 121.300 -0.231 0.000 2.391 137 W HA 0.509 5.186 4.660 0.028 0.000 0.311 137 W C 0.112 176.516 176.519 -0.191 0.000 1.087 137 W CA -0.465 56.816 57.345 -0.107 0.000 1.209 137 W CB 1.555 31.048 29.460 0.055 0.000 1.273 137 W HN 0.656 nan 8.180 nan 0.000 0.482 138 R N 1.093 121.639 120.500 0.077 0.000 2.832 138 R HA 0.256 4.605 4.340 0.015 0.000 0.271 138 R C -0.008 176.318 176.300 0.043 0.000 0.996 138 R CA -0.955 55.163 56.100 0.030 0.000 0.977 138 R CB 1.640 31.947 30.300 0.012 0.000 1.168 138 R HN 0.483 nan 8.270 nan 0.000 0.482 139 Q N -0.306 119.511 119.800 0.028 0.000 2.451 139 Q HA -0.156 4.192 4.340 0.015 0.000 0.305 139 Q C -0.605 175.397 176.000 0.003 0.000 1.345 139 Q CA 0.133 55.949 55.803 0.021 0.000 0.854 139 Q CB -1.462 27.291 28.738 0.024 0.000 1.162 139 Q HN 0.311 nan 8.270 nan 0.000 0.440 140 V N 0.604 120.494 119.914 -0.039 0.000 2.673 140 V HA 0.264 4.392 4.120 0.015 0.000 0.303 140 V C 0.928 176.945 176.094 -0.129 0.000 1.046 140 V CA 1.258 63.458 62.300 -0.167 0.000 1.126 140 V CB 0.842 32.425 31.823 -0.400 0.000 0.934 140 V HN 0.363 nan 8.190 nan 0.000 0.487 141 K N 4.135 124.462 120.400 -0.123 0.000 2.227 141 K HA 0.502 4.831 4.320 0.015 0.000 0.280 141 K C 0.633 177.172 176.600 -0.102 0.000 1.041 141 K CA -0.217 56.027 56.287 -0.071 0.000 0.905 141 K CB 1.184 33.668 32.500 -0.026 0.000 1.068 141 K HN 0.490 nan 8.250 nan 0.000 0.470 142 V N 2.500 122.374 119.914 -0.065 0.000 2.270 142 V HA -0.058 4.071 4.120 0.015 0.000 0.245 142 V C -1.556 174.501 176.094 -0.063 0.000 1.043 142 V CA 1.258 63.518 62.300 -0.066 0.000 1.014 142 V CB -0.578 31.232 31.823 -0.022 0.000 0.645 142 V HN 0.818 nan 8.190 nan 0.000 0.447 143 P HA 0.270 nan 4.420 nan 0.000 0.271 143 P C 0.717 177.977 177.300 -0.066 0.000 1.226 143 P CA 1.578 64.644 63.100 -0.056 0.000 0.765 143 P CB 0.428 32.106 31.700 -0.036 0.000 0.835 144 G N 2.032 110.768 108.800 -0.107 0.000 2.179 144 G HA2 -0.355 3.614 3.960 0.015 0.000 0.260 144 G HA3 -0.355 3.614 3.960 0.015 0.000 0.260 144 G C 1.165 175.965 174.900 -0.168 0.000 0.977 144 G CA 0.525 45.547 45.100 -0.130 0.000 0.641 144 G HN 0.724 nan 8.290 nan 0.000 0.533 145 H N 0.475 119.363 119.070 -0.304 0.000 2.321 145 H HA 0.032 4.600 4.556 0.019 0.000 0.300 145 H C 2.862 177.847 175.328 -0.573 0.000 1.087 145 H CA 1.932 57.741 56.048 -0.399 0.000 1.319 145 H CB -0.099 29.425 29.762 -0.396 0.000 1.379 145 H HN 0.619 nan 8.280 nan 0.000 0.501 146 A N 0.965 123.234 122.820 -0.919 0.000 1.908 146 A HA -0.239 4.090 4.320 0.015 0.000 0.218 146 A C 2.322 179.540 177.584 -0.609 0.000 1.181 146 A CA 1.950 53.187 52.037 -1.334 0.000 0.627 146 A CB -0.698 17.309 19.000 -1.656 0.000 0.818 146 A HN 0.693 nan 8.150 nan 0.000 0.445 147 E N -0.488 119.454 120.200 -0.431 0.000 2.106 147 E HA -0.229 4.130 4.350 0.015 0.000 0.192 147 E C 2.014 178.471 176.600 -0.239 0.000 0.984 147 E CA 1.201 57.430 56.400 -0.285 0.000 0.806 147 E CB -0.135 29.437 29.700 -0.213 0.000 0.750 147 E HN 0.782 nan 8.360 nan 0.000 0.458 148 E N -0.136 119.913 120.200 -0.251 0.000 2.077 148 E HA -0.182 4.177 4.350 0.015 0.000 0.193 148 E C 2.015 178.550 176.600 -0.109 0.000 0.989 148 E CA 1.412 57.731 56.400 -0.134 0.000 0.800 148 E CB 0.108 29.757 29.700 -0.085 0.000 0.746 148 E HN 0.155 nan 8.360 nan 0.000 0.452 149 V N 1.282 120.972 119.914 -0.374 0.000 2.287 149 V HA -0.259 3.869 4.120 0.015 0.000 0.248 149 V C 2.471 178.607 176.094 0.070 0.000 1.053 149 V CA 1.639 63.794 62.300 -0.242 0.000 1.027 149 V CB -0.619 30.886 31.823 -0.531 0.000 0.646 149 V HN 0.362 nan 8.190 nan 0.000 0.447 150 L N 0.932 122.127 121.223 -0.048 0.000 2.012 150 L HA -0.176 4.173 4.340 0.015 0.000 0.210 150 L C 2.180 178.923 176.870 -0.212 0.000 1.073 150 L CA 2.077 56.695 54.840 -0.371 0.000 0.748 150 L CB -1.086 40.581 42.059 -0.654 0.000 0.891 150 L HN 0.318 nan 8.230 nan 0.000 0.431 151 N N -0.188 118.428 118.700 -0.139 0.000 2.188 151 N HA -0.199 4.550 4.740 0.015 0.000 0.184 151 N C 1.847 177.344 175.510 -0.023 0.000 1.018 151 N CA 1.225 54.220 53.050 -0.091 0.000 0.858 151 N CB -0.214 38.231 38.487 -0.070 0.000 0.989 151 N HN 0.330 nan 8.380 nan 0.000 0.426 152 K N 1.007 121.455 120.400 0.079 0.000 2.063 152 K HA -0.082 4.246 4.320 0.015 0.000 0.208 152 K C 1.883 178.568 176.600 0.141 0.000 1.048 152 K CA 0.714 57.093 56.287 0.154 0.000 0.928 152 K CB -0.452 32.280 32.500 0.386 0.000 0.713 152 K HN 0.050 nan 8.250 nan 0.000 0.442 153 L N 1.248 122.516 121.223 0.075 0.000 2.046 153 L HA -0.141 4.207 4.340 0.015 0.000 0.208 153 L C 1.692 178.462 176.870 -0.167 0.000 1.077 153 L CA 1.861 56.633 54.840 -0.112 0.000 0.747 153 L CB -0.388 41.584 42.059 -0.144 0.000 0.896 153 L HN 0.115 nan 8.230 nan 0.000 0.432 154 K N -0.570 119.747 120.400 -0.139 0.000 2.097 154 K HA -0.097 4.232 4.320 0.015 0.000 0.206 154 K C 2.060 178.604 176.600 -0.092 0.000 1.049 154 K CA 1.250 57.459 56.287 -0.129 0.000 0.933 154 K CB -0.339 32.082 32.500 -0.132 0.000 0.717 154 K HN 0.503 nan 8.250 nan 0.000 0.442 155 A N 0.739 123.508 122.820 -0.084 0.000 1.930 155 A HA -0.171 4.157 4.320 0.015 0.000 0.217 155 A C 1.660 179.158 177.584 -0.143 0.000 1.175 155 A CA 1.400 53.370 52.037 -0.112 0.000 0.627 155 A CB -0.630 18.293 19.000 -0.128 0.000 0.815 155 A HN 0.303 nan 8.150 nan 0.000 0.443 156 H N -0.543 118.471 119.070 -0.092 0.000 2.389 156 H HA 0.114 4.677 4.556 0.012 0.000 0.299 156 H C 2.320 177.614 175.328 -0.058 0.000 1.081 156 H CA 1.371 57.377 56.048 -0.070 0.000 1.345 156 H CB -0.045 29.642 29.762 -0.125 0.000 1.393 156 H HN 0.510 nan 8.280 nan 0.000 0.520 157 A N 0.259 123.082 122.820 0.005 0.000 2.172 157 A HA 0.237 4.566 4.320 0.015 0.000 0.216 157 A C 1.059 178.647 177.584 0.008 0.000 1.154 157 A CA 1.531 53.566 52.037 -0.004 0.000 0.701 157 A CB -0.613 18.342 19.000 -0.074 0.000 0.789 157 A HN 0.684 nan 8.150 nan 0.000 0.465 158 E N 0.000 120.193 120.200 -0.012 0.000 2.725 158 E HA 0.000 4.359 4.350 0.015 0.000 0.291 158 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 158 E CB 0.000 29.705 29.700 0.008 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440