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 1xca_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT MELTNDGELI LTMTADDVVC TRVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.377 177.300 0.128 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 N N 0.916 119.673 118.700 0.096 0.000 2.446 2 N HA 0.422 5.163 4.740 0.001 0.000 0.265 2 N C -0.020 175.647 175.510 0.261 0.000 0.975 2 N CA -0.503 52.671 53.050 0.205 0.000 0.928 2 N CB 0.641 39.199 38.487 0.119 0.000 1.160 2 N HN 0.165 nan 8.380 nan 0.000 0.495 3 F N 0.190 120.325 119.950 0.309 0.000 2.789 3 F HA 0.118 4.646 4.527 0.001 0.000 0.300 3 F C 1.082 177.215 175.800 0.555 0.000 1.132 3 F CA -0.252 58.016 58.000 0.447 0.000 1.404 3 F CB -0.305 38.946 39.000 0.418 0.000 1.114 3 F HN 0.281 nan 8.300 nan 0.000 0.584 4 S N 0.097 116.084 115.700 0.479 0.000 2.549 4 S HA 0.653 5.123 4.470 0.001 0.000 0.279 4 S C 0.394 175.103 174.600 0.181 0.000 1.321 4 S CA 0.015 58.415 58.200 0.332 0.000 1.054 4 S CB 1.079 64.379 63.200 0.166 0.000 0.899 4 S HN 0.488 nan 8.310 nan 0.000 0.497 5 G N 1.704 110.553 108.800 0.082 0.000 2.368 5 G HA2 0.212 4.173 3.960 0.001 0.000 0.302 5 G HA3 0.212 4.173 3.960 0.001 0.000 0.302 5 G C -1.910 172.780 174.900 -0.350 0.000 1.329 5 G CA -1.257 43.695 45.100 -0.246 0.000 0.935 5 G HN 0.669 nan 8.290 nan 0.000 0.590 6 N N -0.205 118.262 118.700 -0.389 0.000 2.434 6 N HA 0.633 5.374 4.740 0.001 0.000 0.272 6 N C -1.034 174.264 175.510 -0.354 0.000 1.040 6 N CA 0.057 52.975 53.050 -0.220 0.000 0.956 6 N CB 0.783 39.211 38.487 -0.098 0.000 1.108 6 N HN 0.517 nan 8.380 nan 0.000 0.481 7 W N 1.414 122.744 121.300 0.051 0.000 2.666 7 W HA 0.483 5.143 4.660 -0.001 0.000 0.334 7 W C 0.226 176.864 176.519 0.198 0.000 1.051 7 W CA -0.857 56.554 57.345 0.111 0.000 1.224 7 W CB 1.182 30.674 29.460 0.052 0.000 1.405 7 W HN 0.175 nan 8.180 nan 0.000 0.513 8 K N 3.847 124.520 120.400 0.454 0.000 2.324 8 K HA 0.539 4.860 4.320 0.001 0.000 0.253 8 K C -1.041 175.668 176.600 0.181 0.000 0.932 8 K CA -0.764 55.692 56.287 0.282 0.000 0.799 8 K CB 1.954 34.532 32.500 0.130 0.000 1.154 8 K HN 0.735 nan 8.250 nan 0.000 0.425 9 I N 6.448 126.967 120.570 -0.084 0.000 2.529 9 I HA 0.077 4.247 4.170 0.001 0.000 0.284 9 I C 0.793 176.769 176.117 -0.235 0.000 1.082 9 I CA -0.079 60.910 61.300 -0.520 0.000 1.406 9 I CB 0.631 38.235 38.000 -0.661 0.000 1.405 9 I HN 0.825 nan 8.210 nan 0.000 0.548 10 I N 3.371 123.809 120.570 -0.220 0.000 4.526 10 I HA 0.443 4.614 4.170 0.001 0.000 0.330 10 I C 0.159 176.211 176.117 -0.109 0.000 1.323 10 I CA -0.370 60.865 61.300 -0.108 0.000 1.218 10 I CB 0.447 38.421 38.000 -0.043 0.000 1.233 10 I HN 0.449 nan 8.210 nan 0.000 0.430 11 R N 0.718 121.122 120.500 -0.161 0.000 2.707 11 R HA 0.749 5.090 4.340 0.001 0.000 0.272 11 R C -1.440 174.769 176.300 -0.153 0.000 1.011 11 R CA -0.457 55.573 56.100 -0.116 0.000 0.893 11 R CB 2.212 32.467 30.300 -0.074 0.000 1.233 11 R HN 0.161 nan 8.270 nan 0.000 0.464 12 S N 1.267 116.910 115.700 -0.095 0.000 2.563 12 S HA 0.534 5.005 4.470 0.001 0.000 0.279 12 S C -1.992 172.597 174.600 -0.018 0.000 1.155 12 S CA -0.545 57.604 58.200 -0.086 0.000 0.928 12 S CB 1.142 64.275 63.200 -0.112 0.000 1.107 12 S HN 0.512 nan 8.310 nan 0.000 0.462 13 E N 2.140 122.348 120.200 0.013 0.000 2.331 13 E HA 0.585 4.935 4.350 0.001 0.000 0.275 13 E C -0.394 176.258 176.600 0.086 0.000 0.895 13 E CA -0.182 56.244 56.400 0.043 0.000 0.753 13 E CB 1.269 30.985 29.700 0.028 0.000 1.216 13 E HN 0.629 nan 8.360 nan 0.000 0.434 14 N N 2.162 120.915 118.700 0.088 0.000 2.725 14 N HA -0.245 4.496 4.740 0.001 0.000 0.249 14 N C -0.287 175.315 175.510 0.154 0.000 1.103 14 N CA 0.680 53.785 53.050 0.092 0.000 0.707 14 N CB -1.055 37.472 38.487 0.067 0.000 1.043 14 N HN 0.461 nan 8.380 nan 0.000 0.553 15 F N 0.755 120.705 119.950 -0.000 0.000 2.147 15 F HA 0.190 4.717 4.527 -0.000 0.000 0.291 15 F C 2.211 178.012 175.800 0.000 0.000 1.093 15 F CA 1.782 59.782 58.000 0.001 0.000 1.263 15 F CB -0.371 38.629 39.000 -0.001 0.000 1.036 15 F HN 0.316 nan 8.300 nan 0.000 0.481 16 E N -0.193 119.968 120.200 -0.064 0.000 2.204 16 E HA -0.284 4.067 4.350 0.001 0.000 0.195 16 E C 2.025 178.538 176.600 -0.145 0.000 0.990 16 E CA 1.297 57.597 56.400 -0.166 0.000 0.821 16 E CB -0.069 29.599 29.700 -0.052 0.000 0.750 16 E HN 0.402 nan 8.360 nan 0.000 0.477 17 E N 0.624 120.779 120.200 -0.074 0.000 2.046 17 E HA -0.178 4.173 4.350 0.001 0.000 0.190 17 E C 2.052 178.608 176.600 -0.074 0.000 0.982 17 E CA 0.933 57.301 56.400 -0.054 0.000 0.800 17 E CB -0.411 29.280 29.700 -0.014 0.000 0.756 17 E HN 0.326 nan 8.360 nan 0.000 0.449 18 L N 0.203 121.378 121.223 -0.079 0.000 2.043 18 L HA -0.168 4.173 4.340 0.001 0.000 0.212 18 L C 2.181 178.971 176.870 -0.132 0.000 1.075 18 L CA 1.609 56.405 54.840 -0.073 0.000 0.752 18 L CB -0.317 41.726 42.059 -0.025 0.000 0.891 18 L HN 0.252 nan 8.230 nan 0.000 0.432 19 L N -0.594 120.483 121.223 -0.243 0.000 2.042 19 L HA -0.248 4.093 4.340 0.001 0.000 0.210 19 L C 2.651 179.441 176.870 -0.133 0.000 1.076 19 L CA 1.645 56.343 54.840 -0.236 0.000 0.749 19 L CB -0.701 41.160 42.059 -0.330 0.000 0.893 19 L HN 0.294 nan 8.230 nan 0.000 0.432 20 K N -0.163 120.173 120.400 -0.108 0.000 2.097 20 K HA -0.122 4.199 4.320 0.001 0.000 0.206 20 K C 1.956 178.524 176.600 -0.053 0.000 1.049 20 K CA 1.185 57.431 56.287 -0.069 0.000 0.933 20 K CB -0.186 32.281 32.500 -0.055 0.000 0.717 20 K HN 0.164 nan 8.250 nan 0.000 0.442 21 V N 1.655 121.538 119.914 -0.052 0.000 2.688 21 V HA -0.204 3.916 4.120 0.001 0.000 0.256 21 V C 1.902 177.975 176.094 -0.036 0.000 1.084 21 V CA 1.492 63.770 62.300 -0.036 0.000 1.103 21 V CB -0.593 31.213 31.823 -0.028 0.000 0.688 21 V HN 0.275 nan 8.190 nan 0.000 0.480 22 L N 0.072 121.267 121.223 -0.046 0.000 2.463 22 L HA 0.441 4.782 4.340 0.001 0.000 0.219 22 L C 1.540 178.386 176.870 -0.039 0.000 1.088 22 L CA 0.690 55.506 54.840 -0.041 0.000 0.849 22 L CB -0.369 41.662 42.059 -0.047 0.000 1.012 22 L HN 0.476 nan 8.230 nan 0.000 0.468 23 G N 1.670 110.443 108.800 -0.045 0.000 2.326 23 G HA2 -0.197 3.763 3.960 0.001 0.000 0.286 23 G HA3 -0.197 3.763 3.960 0.001 0.000 0.286 23 G C -0.045 174.830 174.900 -0.041 0.000 1.096 23 G CA -0.013 45.063 45.100 -0.039 0.000 1.003 23 G HN 0.041 nan 8.290 nan 0.000 0.503 24 V N -0.045 119.836 119.914 -0.054 0.000 3.133 24 V HA 0.257 4.378 4.120 0.001 0.000 0.305 24 V C 1.389 177.459 176.094 -0.041 0.000 1.084 24 V CA -0.273 61.996 62.300 -0.051 0.000 1.089 24 V CB 1.137 32.915 31.823 -0.074 0.000 1.073 24 V HN 0.560 nan 8.190 nan 0.000 0.477 25 N N 2.043 120.724 118.700 -0.032 0.000 2.349 25 N HA -0.069 4.671 4.740 0.001 0.000 0.296 25 N C -0.416 175.079 175.510 -0.025 0.000 1.304 25 N CA 0.300 53.336 53.050 -0.023 0.000 1.051 25 N CB -0.057 38.421 38.487 -0.016 0.000 1.466 25 N HN 0.554 nan 8.380 nan 0.000 0.487 26 V N 5.636 125.534 119.914 -0.026 0.000 2.425 26 V HA 0.171 4.291 4.120 0.001 0.000 0.276 26 V C 0.722 176.806 176.094 -0.017 0.000 1.017 26 V CA 1.086 63.371 62.300 -0.025 0.000 1.062 26 V CB -0.490 31.318 31.823 -0.025 0.000 0.997 26 V HN 0.926 nan 8.190 nan 0.000 0.476 27 M N 4.570 124.161 119.600 -0.015 0.000 3.141 27 M HA -0.049 4.431 4.480 0.001 0.000 0.255 27 M C 0.240 176.536 176.300 -0.007 0.000 0.469 27 M CA 0.741 56.036 55.300 -0.009 0.000 0.976 27 M CB -1.146 31.450 32.600 -0.007 0.000 3.415 27 M HN 0.304 nan 8.290 nan 0.000 0.353 28 L N 2.128 123.346 121.223 -0.008 0.000 2.240 28 L HA 0.163 4.504 4.340 0.001 0.000 0.211 28 L C 2.460 179.328 176.870 -0.003 0.000 1.106 28 L CA 2.152 56.989 54.840 -0.004 0.000 0.793 28 L CB -0.818 41.238 42.059 -0.005 0.000 0.927 28 L HN 0.637 nan 8.230 nan 0.000 0.446 29 R N 0.092 120.584 120.500 -0.014 0.000 2.119 29 R HA -0.274 4.067 4.340 0.001 0.000 0.246 29 R C 2.064 178.365 176.300 0.002 0.000 1.146 29 R CA 1.653 57.742 56.100 -0.018 0.000 0.962 29 R CB -0.687 29.591 30.300 -0.036 0.000 0.863 29 R HN 0.116 nan 8.270 nan 0.000 0.442 30 K N 1.483 121.885 120.400 0.003 0.000 2.002 30 K HA -0.080 4.241 4.320 0.001 0.000 0.209 30 K C 2.057 178.668 176.600 0.018 0.000 1.048 30 K CA 1.391 57.685 56.287 0.011 0.000 0.930 30 K CB -0.218 32.287 32.500 0.007 0.000 0.714 30 K HN 0.091 nan 8.250 nan 0.000 0.438 31 I N 0.919 121.498 120.570 0.015 0.000 2.286 31 I HA -0.182 3.989 4.170 0.001 0.000 0.248 31 I C 2.289 178.422 176.117 0.027 0.000 1.115 31 I CA 1.608 62.919 61.300 0.018 0.000 1.392 31 I CB -1.535 36.473 38.000 0.014 0.000 1.065 31 I HN 0.275 nan 8.210 nan 0.000 0.418 32 A N 0.166 123.004 122.820 0.030 0.000 1.898 32 A HA -0.083 4.237 4.320 0.001 0.000 0.214 32 A C 2.508 180.137 177.584 0.075 0.000 1.183 32 A CA 1.119 53.184 52.037 0.047 0.000 0.622 32 A CB -0.946 18.077 19.000 0.039 0.000 0.824 32 A HN 0.217 nan 8.150 nan 0.000 0.444 33 V N -0.163 119.796 119.914 0.074 0.000 2.759 33 V HA -0.096 4.025 4.120 0.001 0.000 0.256 33 V C 2.647 178.789 176.094 0.079 0.000 1.080 33 V CA 1.669 64.035 62.300 0.111 0.000 1.101 33 V CB -0.435 31.445 31.823 0.096 0.000 0.698 33 V HN 0.574 nan 8.190 nan 0.000 0.477 34 A N -0.619 122.233 122.820 0.053 0.000 1.968 34 A HA 0.114 4.434 4.320 0.001 0.000 0.217 34 A C 2.293 179.899 177.584 0.036 0.000 1.169 34 A CA 1.688 53.748 52.037 0.038 0.000 0.638 34 A CB -0.466 18.551 19.000 0.028 0.000 0.812 34 A HN 0.650 nan 8.150 nan 0.000 0.446 35 A N -0.435 122.411 122.820 0.043 0.000 1.887 35 A HA 0.444 4.765 4.320 0.001 0.000 0.212 35 A C 2.274 179.885 177.584 0.044 0.000 1.198 35 A CA 1.218 53.278 52.037 0.040 0.000 0.628 35 A CB -0.803 18.221 19.000 0.040 0.000 0.847 35 A HN 0.978 nan 8.150 nan 0.000 0.449 36 A N 0.634 123.495 122.820 0.068 0.000 2.239 36 A HA 0.107 4.428 4.320 0.001 0.000 0.209 36 A C 2.127 179.727 177.584 0.028 0.000 1.171 36 A CA 1.488 53.567 52.037 0.071 0.000 0.768 36 A CB -0.797 18.314 19.000 0.183 0.000 0.790 36 A HN 0.820 nan 8.150 nan 0.000 0.478 37 S N 0.394 116.113 115.700 0.031 0.000 2.461 37 S HA -0.063 4.407 4.470 0.001 0.000 0.228 37 S C 0.939 175.523 174.600 -0.026 0.000 1.005 37 S CA 0.830 59.031 58.200 0.003 0.000 0.942 37 S CB -0.285 62.925 63.200 0.016 0.000 0.776 37 S HN 0.711 nan 8.310 nan 0.000 0.514 38 K N 1.084 121.480 120.400 -0.007 0.000 3.022 38 K HA 0.468 4.788 4.320 0.001 0.000 0.178 38 K C -3.389 173.226 176.600 0.024 0.000 1.089 38 K CA -1.713 54.574 56.287 -0.001 0.000 0.916 38 K CB 0.790 33.296 32.500 0.009 0.000 1.159 38 K HN 0.114 nan 8.250 nan 0.000 0.592 39 P HA 0.158 nan 4.420 nan 0.000 0.287 39 P C -0.862 176.533 177.300 0.158 0.000 1.307 39 P CA -0.324 62.816 63.100 0.068 0.000 0.777 39 P CB 1.466 33.191 31.700 0.041 0.000 0.883 40 A N 3.980 126.870 122.820 0.117 0.000 2.269 40 A HA 0.444 4.765 4.320 0.001 0.000 0.302 40 A C -0.131 177.512 177.584 0.097 0.000 1.266 40 A CA -0.475 51.649 52.037 0.145 0.000 0.894 40 A CB 0.226 19.285 19.000 0.098 0.000 1.147 40 A HN 0.374 nan 8.150 nan 0.000 0.537 41 V N 3.247 123.224 119.914 0.104 0.000 2.407 41 V HA 0.318 4.438 4.120 0.001 0.000 0.278 41 V C 0.309 176.493 176.094 0.150 0.000 1.037 41 V CA -0.361 61.929 62.300 -0.018 0.000 0.900 41 V CB 1.255 32.873 31.823 -0.340 0.000 0.983 41 V HN 0.951 nan 8.190 nan 0.000 0.459 42 E N 5.385 125.633 120.200 0.081 0.000 2.165 42 E HA 0.600 4.950 4.350 0.001 0.000 0.266 42 E C -1.369 175.297 176.600 0.111 0.000 0.889 42 E CA -0.516 55.965 56.400 0.135 0.000 0.756 42 E CB 1.336 31.092 29.700 0.093 0.000 1.131 42 E HN 0.641 nan 8.360 nan 0.000 0.411 43 I N 3.690 124.415 120.570 0.259 0.000 2.646 43 I HA 0.401 4.571 4.170 0.001 0.000 0.299 43 I C -0.494 175.776 176.117 0.255 0.000 1.036 43 I CA -0.969 60.479 61.300 0.247 0.000 1.074 43 I CB 2.061 40.299 38.000 0.396 0.000 1.258 43 I HN 0.340 nan 8.210 nan 0.000 0.430 44 K N 5.395 125.932 120.400 0.228 0.000 2.579 44 K HA 0.369 4.690 4.320 0.001 0.000 0.250 44 K C -1.174 175.443 176.600 0.028 0.000 0.952 44 K CA -0.625 55.762 56.287 0.167 0.000 0.857 44 K CB 2.425 35.062 32.500 0.229 0.000 1.123 44 K HN 0.509 nan 8.250 nan 0.000 0.433 45 Q N 2.525 122.290 119.800 -0.059 0.000 2.312 45 Q HA 0.266 4.606 4.340 0.001 0.000 0.263 45 Q C -1.116 174.753 176.000 -0.219 0.000 0.995 45 Q CA -0.506 55.098 55.803 -0.332 0.000 0.853 45 Q CB 1.550 30.059 28.738 -0.382 0.000 1.300 45 Q HN 0.522 nan 8.270 nan 0.000 0.448 46 E N 3.159 123.195 120.200 -0.273 0.000 2.923 46 E HA 0.296 4.647 4.350 0.001 0.000 0.266 46 E C -0.188 176.335 176.600 -0.128 0.000 1.157 46 E CA 0.130 56.443 56.400 -0.145 0.000 0.795 46 E CB 1.128 30.767 29.700 -0.102 0.000 1.454 46 E HN 1.041 nan 8.360 nan 0.000 0.386 47 G N 3.152 111.898 108.800 -0.090 0.000 2.536 47 G HA2 -0.352 3.609 3.960 0.001 0.000 0.280 47 G HA3 -0.352 3.609 3.960 0.001 0.000 0.280 47 G C 0.504 175.435 174.900 0.051 0.000 1.152 47 G CA 0.378 45.476 45.100 -0.003 0.000 0.970 47 G HN 0.503 nan 8.290 nan 0.000 0.549 48 D N 1.439 121.926 120.400 0.144 0.000 2.355 48 D HA 0.242 4.883 4.640 0.001 0.000 0.218 48 D C 1.198 177.593 176.300 0.159 0.000 1.004 48 D CA 1.202 55.383 54.000 0.302 0.000 0.880 48 D CB -0.013 40.968 40.800 0.301 0.000 0.911 48 D HN 0.378 nan 8.370 nan 0.000 0.528 49 T N 0.817 115.338 114.554 -0.055 0.000 2.743 49 T HA 0.341 4.692 4.350 0.001 0.000 0.293 49 T C -0.210 174.273 174.700 -0.362 0.000 0.945 49 T CA -0.223 61.795 62.100 -0.136 0.000 1.030 49 T CB 0.410 69.216 68.868 -0.103 0.000 0.912 49 T HN -0.189 nan 8.240 nan 0.000 0.483 50 F N 2.283 121.911 119.950 -0.538 0.000 2.532 50 F HA 0.512 5.039 4.527 0.001 0.000 0.321 50 F C -0.426 175.072 175.800 -0.504 0.000 1.089 50 F CA -1.295 56.336 58.000 -0.616 0.000 0.926 50 F CB 1.613 39.935 39.000 -1.131 0.000 1.168 50 F HN 0.508 nan 8.300 nan 0.000 0.459 51 Y N 4.489 124.697 120.300 -0.154 0.000 2.332 51 Y HA 0.704 5.255 4.550 0.001 0.000 0.326 51 Y C -1.516 174.377 175.900 -0.013 0.000 0.978 51 Y CA -1.303 56.737 58.100 -0.100 0.000 1.205 51 Y CB 0.781 39.199 38.460 -0.070 0.000 1.131 51 Y HN 0.475 nan 8.280 nan 0.000 0.462 52 I N 7.447 127.676 120.570 -0.568 0.000 2.410 52 I HA 0.355 4.525 4.170 0.001 0.000 0.286 52 I C -0.782 174.999 176.117 -0.561 0.000 1.009 52 I CA -0.888 60.137 61.300 -0.458 0.000 1.111 52 I CB 1.595 39.477 38.000 -0.196 0.000 1.262 52 I HN 0.488 nan 8.210 nan 0.000 0.443 53 K N 5.105 125.185 120.400 -0.533 0.000 2.235 53 K HA 0.502 4.823 4.320 0.001 0.000 0.266 53 K C -0.981 175.520 176.600 -0.165 0.000 0.980 53 K CA -0.254 55.847 56.287 -0.310 0.000 0.849 53 K CB 1.585 33.968 32.500 -0.194 0.000 1.098 53 K HN 0.479 nan 8.250 nan 0.000 0.445 54 T N 2.310 116.790 114.554 -0.123 0.000 2.893 54 T HA 0.152 4.502 4.350 0.001 0.000 0.324 54 T C -0.760 173.918 174.700 -0.037 0.000 1.082 54 T CA -0.316 61.728 62.100 -0.093 0.000 0.983 54 T CB 0.887 69.677 68.868 -0.129 0.000 1.005 54 T HN 0.500 nan 8.240 nan 0.000 0.475 55 S N 2.775 118.471 115.700 -0.008 0.000 2.537 55 S HA 0.867 5.338 4.470 0.001 0.000 0.301 55 S C 0.231 174.846 174.600 0.026 0.000 1.092 55 S CA -0.416 57.792 58.200 0.014 0.000 1.048 55 S CB 1.105 64.320 63.200 0.025 0.000 1.053 55 S HN 0.838 nan 8.310 nan 0.000 0.501 56 T N -0.092 114.478 114.554 0.027 0.000 2.590 56 T HA 0.638 4.988 4.350 0.001 0.000 0.282 56 T C -0.337 174.380 174.700 0.029 0.000 0.989 56 T CA -0.543 61.576 62.100 0.031 0.000 1.091 56 T CB 0.424 69.312 68.868 0.033 0.000 1.460 56 T HN 0.665 nan 8.240 nan 0.000 0.499 57 T N 0.378 114.949 114.554 0.029 0.000 2.909 57 T HA 0.473 4.824 4.350 0.001 0.000 0.289 57 T C 1.486 176.202 174.700 0.026 0.000 1.005 57 T CA 0.075 62.191 62.100 0.026 0.000 1.084 57 T CB 0.854 69.736 68.868 0.023 0.000 0.975 57 T HN 2.253 nan 8.240 nan 0.000 0.509 58 V N -1.941 117.988 119.914 0.024 0.000 1.963 58 V HA -0.240 3.881 4.120 0.001 0.000 0.089 58 V C 0.113 176.222 176.094 0.025 0.000 0.495 58 V CA 1.921 64.235 62.300 0.023 0.000 1.412 58 V CB -2.503 29.333 31.823 0.022 0.000 1.645 58 V HN 1.313 nan 8.190 nan 0.000 0.889 59 R N -0.653 119.862 120.500 0.026 0.000 2.626 59 R HA 0.723 5.064 4.340 0.001 0.000 0.274 59 R C -1.305 175.010 176.300 0.025 0.000 1.031 59 R CA 0.204 56.320 56.100 0.026 0.000 0.898 59 R CB 2.333 32.651 30.300 0.030 0.000 1.222 59 R HN 0.555 nan 8.270 nan 0.000 0.455 60 T N 2.143 116.711 114.554 0.024 0.000 3.293 60 T HA 0.275 4.626 4.350 0.001 0.000 0.320 60 T C -0.963 173.750 174.700 0.021 0.000 0.995 60 T CA -0.790 61.323 62.100 0.022 0.000 1.041 60 T CB 1.598 70.484 68.868 0.030 0.000 1.058 60 T HN 0.665 nan 8.240 nan 0.000 0.453 61 T N 0.696 115.254 114.554 0.007 0.000 2.887 61 T HA 0.812 5.163 4.350 0.001 0.000 0.288 61 T C -1.004 173.689 174.700 -0.012 0.000 1.021 61 T CA -1.012 61.093 62.100 0.008 0.000 1.000 61 T CB 2.285 71.155 68.868 0.004 0.000 1.034 61 T HN 0.540 nan 8.240 nan 0.000 0.467 62 E N 1.543 121.751 120.200 0.013 0.000 2.272 62 E HA 0.640 4.991 4.350 0.001 0.000 0.269 62 E C -0.696 175.924 176.600 0.032 0.000 0.877 62 E CA -1.002 55.389 56.400 -0.014 0.000 0.755 62 E CB 2.613 32.371 29.700 0.095 0.000 1.192 62 E HN 0.848 nan 8.360 nan 0.000 0.422 63 I N -0.432 120.133 120.570 -0.009 0.000 2.689 63 I HA 0.597 4.768 4.170 0.001 0.000 0.299 63 I C -1.119 175.042 176.117 0.074 0.000 1.059 63 I CA -0.780 60.582 61.300 0.104 0.000 1.055 63 I CB 2.146 40.274 38.000 0.213 0.000 1.243 63 I HN 0.306 nan 8.210 nan 0.000 0.425 64 N N 5.338 124.080 118.700 0.070 0.000 2.352 64 N HA 0.647 5.387 4.740 0.001 0.000 0.291 64 N C -1.606 173.805 175.510 -0.164 0.000 1.040 64 N CA -0.259 52.774 53.050 -0.029 0.000 0.864 64 N CB 2.587 41.107 38.487 0.056 0.000 1.440 64 N HN 0.697 nan 8.380 nan 0.000 0.483 65 F N -0.627 119.124 119.950 -0.331 0.000 2.741 65 F HA 0.580 5.107 4.527 0.001 0.000 0.313 65 F C -1.210 174.493 175.800 -0.161 0.000 1.153 65 F CA -1.136 56.573 58.000 -0.485 0.000 0.931 65 F CB 1.604 39.899 39.000 -1.176 0.000 1.335 65 F HN 0.086 nan 8.300 nan 0.000 0.460 66 K N 1.528 121.997 120.400 0.115 0.000 2.397 66 K HA 0.656 4.977 4.320 0.001 0.000 0.253 66 K C -1.482 175.246 176.600 0.213 0.000 0.932 66 K CA -0.929 55.435 56.287 0.128 0.000 0.795 66 K CB 2.201 34.748 32.500 0.078 0.000 1.159 66 K HN 0.726 nan 8.250 nan 0.000 0.424 67 V N 3.862 123.894 119.914 0.197 0.000 2.539 67 V HA 0.097 4.217 4.120 0.001 0.000 0.300 67 V C 1.381 177.511 176.094 0.061 0.000 1.019 67 V CA 1.807 64.131 62.300 0.040 0.000 1.160 67 V CB 0.177 31.920 31.823 -0.134 0.000 0.901 67 V HN 1.170 nan 8.190 nan 0.000 0.481 68 G N 4.001 112.813 108.800 0.020 0.000 2.213 68 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 68 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 68 G C -0.042 174.893 174.900 0.057 0.000 0.992 68 G CA 0.027 45.148 45.100 0.036 0.000 0.632 68 G HN 0.677 nan 8.290 nan 0.000 0.511 69 E N 1.348 121.607 120.200 0.098 0.000 2.145 69 E HA 0.444 4.795 4.350 0.001 0.000 0.270 69 E C -0.121 176.597 176.600 0.196 0.000 0.906 69 E CA -0.609 55.862 56.400 0.119 0.000 0.761 69 E CB 1.353 31.124 29.700 0.117 0.000 1.116 69 E HN 0.532 nan 8.360 nan 0.000 0.408 70 E N 2.229 122.511 120.200 0.136 0.000 2.438 70 E HA 0.180 4.530 4.350 0.001 0.000 0.261 70 E C -0.484 176.281 176.600 0.273 0.000 1.103 70 E CA 0.449 56.922 56.400 0.123 0.000 0.959 70 E CB 0.337 30.043 29.700 0.011 0.000 0.958 70 E HN 0.328 nan 8.360 nan 0.000 0.447 71 F N -1.840 118.102 119.950 -0.013 0.000 2.719 71 F HA 0.331 4.858 4.527 0.001 0.000 0.309 71 F C -1.213 174.588 175.800 0.003 0.000 1.138 71 F CA -1.348 56.664 58.000 0.019 0.000 0.943 71 F CB 0.852 39.895 39.000 0.071 0.000 1.304 71 F HN 0.399 nan 8.300 nan 0.000 0.445 72 E N 0.915 121.121 120.200 0.009 0.000 2.248 72 E HA 0.674 5.025 4.350 0.001 0.000 0.272 72 E C -0.819 175.780 176.600 -0.002 0.000 1.008 72 E CA -0.539 55.801 56.400 -0.100 0.000 0.856 72 E CB 2.639 32.329 29.700 -0.017 0.000 1.120 72 E HN 0.903 nan 8.360 nan 0.000 0.397 73 E N 1.694 121.857 120.200 -0.062 0.000 3.240 73 E HA 0.296 4.647 4.350 0.001 0.000 0.103 73 E C -0.724 175.885 176.600 0.016 0.000 1.246 73 E CA -0.933 55.494 56.400 0.045 0.000 0.790 73 E CB 0.914 30.682 29.700 0.113 0.000 2.027 73 E HN 0.454 nan 8.360 nan 0.000 0.511 74 Q N 0.600 120.416 119.800 0.027 0.000 2.353 74 Q HA 0.313 4.654 4.340 0.001 0.000 0.275 74 Q C -1.427 174.589 176.000 0.028 0.000 1.029 74 Q CA -0.501 55.313 55.803 0.018 0.000 0.848 74 Q CB 2.645 31.399 28.738 0.027 0.000 1.390 74 Q HN 0.696 nan 8.270 nan 0.000 0.401 75 T N -2.435 112.129 114.554 0.017 0.000 2.788 75 T HA 0.192 4.543 4.350 0.001 0.000 0.287 75 T C 1.376 176.097 174.700 0.035 0.000 1.007 75 T CA -0.584 61.534 62.100 0.030 0.000 1.005 75 T CB 0.616 69.491 68.868 0.011 0.000 1.012 75 T HN 0.345 nan 8.240 nan 0.000 0.530 76 V N 1.670 121.613 119.914 0.049 0.000 2.794 76 V HA -0.150 3.970 4.120 0.001 0.000 0.260 76 V C 2.175 178.284 176.094 0.025 0.000 1.103 76 V CA 2.166 64.499 62.300 0.055 0.000 1.125 76 V CB -1.102 30.767 31.823 0.076 0.000 0.702 76 V HN 1.039 nan 8.190 nan 0.000 0.494 77 D N -0.922 119.483 120.400 0.009 0.000 2.369 77 D HA 0.205 4.846 4.640 0.001 0.000 0.211 77 D C 1.510 177.811 176.300 0.001 0.000 1.077 77 D CA 0.936 54.933 54.000 -0.005 0.000 0.842 77 D CB 0.880 41.671 40.800 -0.016 0.000 0.947 77 D HN 0.502 nan 8.370 nan 0.000 0.509 78 G N 1.171 109.977 108.800 0.009 0.000 2.179 78 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 78 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 78 G C 0.187 175.090 174.900 0.004 0.000 0.990 78 G CA -0.471 44.634 45.100 0.009 0.000 0.646 78 G HN 0.323 nan 8.290 nan 0.000 0.517 79 R N 1.815 122.314 120.500 -0.001 0.000 2.340 79 R HA 0.384 4.724 4.340 0.001 0.000 0.300 79 R C -2.107 174.187 176.300 -0.011 0.000 1.069 79 R CA -1.369 54.727 56.100 -0.007 0.000 0.984 79 R CB 0.873 31.165 30.300 -0.013 0.000 1.003 79 R HN 0.169 nan 8.270 nan 0.000 0.459 80 P HA 0.022 nan 4.420 nan 0.000 0.271 80 P C -0.530 176.746 177.300 -0.040 0.000 1.216 80 P CA -0.277 62.812 63.100 -0.019 0.000 0.771 80 P CB 0.628 32.320 31.700 -0.012 0.000 0.864 81 C N 0.968 120.230 119.300 -0.064 0.000 3.086 81 C HA 0.698 5.159 4.460 0.001 0.000 0.311 81 C C -0.529 174.362 174.990 -0.165 0.000 1.260 81 C CA -1.216 57.741 59.018 -0.101 0.000 1.426 81 C CB 1.130 28.810 27.740 -0.101 0.000 1.826 81 C HN 0.438 nan 8.230 nan 0.000 0.474 82 K N 1.750 122.043 120.400 -0.177 0.000 2.258 82 K HA 0.709 5.030 4.320 0.001 0.000 0.284 82 K C -0.236 176.156 176.600 -0.348 0.000 1.051 82 K CA 0.306 56.451 56.287 -0.237 0.000 0.923 82 K CB 0.812 33.219 32.500 -0.154 0.000 1.046 82 K HN 0.900 nan 8.250 nan 0.000 0.474 83 S N 3.233 118.574 115.700 -0.598 0.000 2.566 83 S HA 0.672 5.143 4.470 0.001 0.000 0.298 83 S C -1.655 172.612 174.600 -0.556 0.000 1.083 83 S CA -0.818 56.967 58.200 -0.692 0.000 0.978 83 S CB 1.282 63.863 63.200 -1.032 0.000 1.073 83 S HN 0.515 nan 8.310 nan 0.000 0.491 84 L N 2.477 123.471 121.223 -0.382 0.000 2.439 84 L HA 0.652 4.992 4.340 0.001 0.000 0.270 84 L C -1.532 175.155 176.870 -0.304 0.000 0.972 84 L CA -0.430 54.279 54.840 -0.219 0.000 0.836 84 L CB 1.614 43.573 42.059 -0.167 0.000 1.255 84 L HN 0.464 nan 8.230 nan 0.000 0.404 85 V N 5.471 125.223 119.914 -0.271 0.000 2.394 85 V HA 0.604 4.725 4.120 0.001 0.000 0.282 85 V C -0.079 175.809 176.094 -0.343 0.000 1.031 85 V CA -0.660 61.371 62.300 -0.447 0.000 0.881 85 V CB 1.348 32.819 31.823 -0.587 0.000 0.982 85 V HN 0.642 nan 8.190 nan 0.000 0.451 86 K N 3.077 123.270 120.400 -0.345 0.000 2.328 86 K HA 0.443 4.763 4.320 0.001 0.000 0.246 86 K C -1.222 175.266 176.600 -0.186 0.000 0.955 86 K CA -0.538 55.627 56.287 -0.205 0.000 0.817 86 K CB 2.446 34.882 32.500 -0.107 0.000 1.208 86 K HN 0.596 nan 8.250 nan 0.000 0.432 87 W N 1.892 123.183 121.300 -0.015 0.000 2.331 87 W HA 0.200 4.860 4.660 0.000 0.000 0.306 87 W C 1.432 177.958 176.519 0.012 0.000 1.162 87 W CA -0.371 56.983 57.345 0.015 0.000 1.232 87 W CB 1.014 30.508 29.460 0.057 0.000 1.235 87 W HN 0.572 nan 8.180 nan 0.000 0.479 88 E N 1.494 121.875 120.200 0.302 0.000 2.033 88 E HA -0.061 4.290 4.350 0.001 0.000 0.189 88 E C 0.720 177.424 176.600 0.173 0.000 0.979 88 E CA 1.100 57.606 56.400 0.178 0.000 0.802 88 E CB 0.309 30.090 29.700 0.135 0.000 0.763 88 E HN 0.476 nan 8.360 nan 0.000 0.449 89 S N -0.915 114.914 115.700 0.214 0.000 2.776 89 S HA 0.165 4.635 4.470 0.001 0.000 0.292 89 S C 0.683 175.321 174.600 0.063 0.000 1.187 89 S CA -0.667 57.603 58.200 0.115 0.000 0.834 89 S CB 1.014 64.268 63.200 0.090 0.000 1.199 89 S HN 0.138 nan 8.310 nan 0.000 0.514 90 E N 0.614 120.781 120.200 -0.054 0.000 2.401 90 E HA -0.153 4.198 4.350 0.001 0.000 0.199 90 E C 0.401 176.972 176.600 -0.048 0.000 1.023 90 E CA 1.612 57.894 56.400 -0.197 0.000 0.859 90 E CB -0.858 28.755 29.700 -0.145 0.000 0.780 90 E HN 0.727 nan 8.360 nan 0.000 0.523 91 N N 0.242 119.040 118.700 0.163 0.000 2.240 91 N HA 0.118 4.859 4.740 0.001 0.000 0.240 91 N C -0.771 175.071 175.510 0.553 0.000 1.277 91 N CA -0.487 52.767 53.050 0.341 0.000 0.873 91 N CB 0.851 39.397 38.487 0.100 0.000 1.222 91 N HN -0.073 nan 8.380 nan 0.000 0.507 92 K N 1.596 122.319 120.400 0.538 0.000 2.507 92 K HA 0.399 4.719 4.320 0.001 0.000 0.251 92 K C -1.293 175.565 176.600 0.430 0.000 0.943 92 K CA -0.626 55.925 56.287 0.440 0.000 0.794 92 K CB 1.298 33.950 32.500 0.253 0.000 1.188 92 K HN 0.229 nan 8.250 nan 0.000 0.428 93 M N 1.464 121.183 119.600 0.198 0.000 2.602 93 M HA 0.613 5.093 4.480 0.001 0.000 0.312 93 M C -1.306 174.890 176.300 -0.172 0.000 1.181 93 M CA -1.095 54.140 55.300 -0.108 0.000 0.910 93 M CB 2.080 34.319 32.600 -0.601 0.000 1.723 93 M HN 0.137 nan 8.290 nan 0.000 0.459 94 V N 1.569 121.306 119.914 -0.295 0.000 2.577 94 V HA 0.356 4.476 4.120 0.001 0.000 0.303 94 V C -1.100 174.636 176.094 -0.596 0.000 1.042 94 V CA -0.698 61.393 62.300 -0.348 0.000 0.872 94 V CB 1.806 33.513 31.823 -0.193 0.000 0.998 94 V HN 1.089 nan 8.190 nan 0.000 0.423 95 C N 6.613 125.342 119.300 -0.950 0.000 2.273 95 C HA 0.654 5.115 4.460 0.001 0.000 0.328 95 C C 0.226 174.767 174.990 -0.749 0.000 1.275 95 C CA -0.520 57.800 59.018 -1.164 0.000 1.704 95 C CB -0.167 26.165 27.740 -2.346 0.000 2.326 95 C HN 0.955 nan 8.230 nan 0.000 0.517 96 E N 6.067 125.958 120.200 -0.515 0.000 2.175 96 E HA 0.495 4.845 4.350 0.001 0.000 0.278 96 E C -1.178 175.222 176.600 -0.333 0.000 0.969 96 E CA -0.308 55.887 56.400 -0.342 0.000 0.796 96 E CB 1.285 30.839 29.700 -0.243 0.000 1.104 96 E HN 0.869 nan 8.360 nan 0.000 0.395 97 Q N 1.815 121.460 119.800 -0.258 0.000 2.423 97 Q HA 0.635 4.976 4.340 0.001 0.000 0.278 97 Q C -0.917 174.989 176.000 -0.157 0.000 1.097 97 Q CA -1.314 54.351 55.803 -0.230 0.000 0.809 97 Q CB 2.400 31.012 28.738 -0.211 0.000 1.391 97 Q HN 0.165 nan 8.270 nan 0.000 0.428 98 K N 1.942 122.254 120.400 -0.147 0.000 2.482 98 K HA 0.435 4.755 4.320 0.001 0.000 0.251 98 K C -1.026 175.519 176.600 -0.092 0.000 0.936 98 K CA -0.674 55.550 56.287 -0.105 0.000 0.791 98 K CB 1.906 34.348 32.500 -0.096 0.000 1.213 98 K HN 0.749 nan 8.250 nan 0.000 0.428 99 L N 4.937 126.119 121.223 -0.068 0.000 2.540 99 L HA -0.018 4.322 4.340 0.001 0.000 0.276 99 L C 1.912 178.751 176.870 -0.052 0.000 1.212 99 L CA 0.055 54.862 54.840 -0.055 0.000 0.893 99 L CB 0.047 42.082 42.059 -0.041 0.000 1.138 99 L HN 0.526 nan 8.230 nan 0.000 0.491 100 L N 1.845 123.039 121.223 -0.048 0.000 1.961 100 L HA -0.062 4.278 4.340 0.001 0.000 0.209 100 L C 0.866 177.717 176.870 -0.031 0.000 1.075 100 L CA 1.401 56.217 54.840 -0.041 0.000 0.749 100 L CB -0.244 41.794 42.059 -0.035 0.000 0.890 100 L HN 0.506 nan 8.230 nan 0.000 0.433 101 K N -0.171 120.214 120.400 -0.025 0.000 2.535 101 K HA 0.566 4.887 4.320 0.001 0.000 0.253 101 K C -0.479 176.109 176.600 -0.019 0.000 0.953 101 K CA 0.308 56.583 56.287 -0.020 0.000 0.863 101 K CB 1.393 33.884 32.500 -0.015 0.000 1.111 101 K HN 0.323 nan 8.250 nan 0.000 0.431 102 G N 1.761 110.549 108.800 -0.020 0.000 2.302 102 G HA2 0.130 4.090 3.960 0.001 0.000 0.264 102 G HA3 0.130 4.090 3.960 0.001 0.000 0.264 102 G C -1.689 173.199 174.900 -0.021 0.000 1.335 102 G CA -0.717 44.372 45.100 -0.019 0.000 0.982 102 G HN 0.485 nan 8.290 nan 0.000 0.473 103 E N -1.219 118.969 120.200 -0.020 0.000 2.375 103 E HA 0.582 4.932 4.350 0.001 0.000 0.280 103 E C -0.321 176.267 176.600 -0.020 0.000 0.972 103 E CA -0.084 56.303 56.400 -0.021 0.000 0.782 103 E CB 1.849 31.537 29.700 -0.018 0.000 1.229 103 E HN 1.975 nan 8.360 nan 0.000 0.439 104 G N 2.107 110.894 108.800 -0.022 0.000 2.320 104 G HA2 0.320 4.281 3.960 0.001 0.000 0.296 104 G HA3 0.320 4.281 3.960 0.001 0.000 0.296 104 G C -2.824 172.063 174.900 -0.021 0.000 1.306 104 G CA -0.775 44.313 45.100 -0.020 0.000 0.836 104 G HN 0.431 nan 8.290 nan 0.000 0.517 105 P HA 0.302 nan 4.420 nan 0.000 0.268 105 P C -0.727 176.560 177.300 -0.022 0.000 1.205 105 P CA -0.096 62.992 63.100 -0.019 0.000 0.771 105 P CB 1.282 32.973 31.700 -0.016 0.000 0.858 106 K N 2.435 122.821 120.400 -0.024 0.000 2.379 106 K HA 0.237 4.557 4.320 0.001 0.000 0.284 106 K C 0.126 176.710 176.600 -0.027 0.000 1.044 106 K CA 0.105 56.373 56.287 -0.032 0.000 0.974 106 K CB -0.314 32.165 32.500 -0.035 0.000 0.962 106 K HN 0.675 nan 8.250 nan 0.000 0.474 107 T N 0.273 114.807 114.554 -0.032 0.000 2.910 107 T HA 0.858 5.209 4.350 0.001 0.000 0.287 107 T C -0.543 174.133 174.700 -0.041 0.000 1.050 107 T CA -0.535 61.556 62.100 -0.016 0.000 1.011 107 T CB 1.393 70.266 68.868 0.009 0.000 1.195 107 T HN 0.651 nan 8.240 nan 0.000 0.540 108 S N -0.883 114.811 115.700 -0.009 0.000 2.643 108 S HA 0.666 5.137 4.470 0.001 0.000 0.266 108 S C -2.072 172.579 174.600 0.084 0.000 1.130 108 S CA -1.217 56.941 58.200 -0.070 0.000 0.817 108 S CB 0.897 64.025 63.200 -0.119 0.000 1.107 108 S HN 1.542 nan 8.310 nan 0.000 0.471 109 W N 0.530 121.774 121.300 -0.093 0.000 3.425 109 W HA 0.622 5.283 4.660 0.002 0.000 0.318 109 W C -1.305 175.148 176.519 -0.111 0.000 1.201 109 W CA -0.457 56.836 57.345 -0.088 0.000 1.212 109 W CB 0.749 30.153 29.460 -0.094 0.000 1.355 109 W HN 1.034 nan 8.180 nan 0.000 0.515 110 T N 1.025 115.760 114.554 0.300 0.000 2.940 110 T HA 0.800 5.151 4.350 0.001 0.000 0.288 110 T C -0.786 174.079 174.700 0.275 0.000 1.033 110 T CA -0.838 61.375 62.100 0.188 0.000 1.033 110 T CB 2.831 71.751 68.868 0.086 0.000 1.079 110 T HN 0.612 nan 8.240 nan 0.000 0.496 111 M N 2.130 121.856 119.600 0.211 0.000 2.271 111 M HA 0.446 4.927 4.480 0.001 0.000 0.285 111 M C -1.782 174.686 176.300 0.281 0.000 1.059 111 M CA -0.329 55.083 55.300 0.186 0.000 0.940 111 M CB 1.935 34.608 32.600 0.122 0.000 1.636 111 M HN 1.024 nan 8.290 nan 0.000 0.460 112 E N 3.635 124.017 120.200 0.304 0.000 2.392 112 E HA 0.619 4.969 4.350 0.001 0.000 0.279 112 E C -2.043 174.639 176.600 0.138 0.000 0.964 112 E CA -1.091 55.511 56.400 0.337 0.000 0.777 112 E CB 2.496 32.319 29.700 0.204 0.000 1.249 112 E HN 0.557 nan 8.360 nan 0.000 0.449 113 L N 1.520 122.729 121.223 -0.024 0.000 2.331 113 L HA 0.542 4.882 4.340 0.001 0.000 0.275 113 L C -0.103 176.742 176.870 -0.042 0.000 1.022 113 L CA -0.149 54.587 54.840 -0.173 0.000 0.812 113 L CB 2.061 43.854 42.059 -0.445 0.000 1.257 113 L HN 0.880 nan 8.230 nan 0.000 0.435 114 T N -1.426 113.123 114.554 -0.009 0.000 2.948 114 T HA 0.261 4.611 4.350 0.001 0.000 0.285 114 T C 0.788 175.497 174.700 0.015 0.000 1.019 114 T CA -0.681 61.430 62.100 0.017 0.000 1.013 114 T CB 1.053 69.941 68.868 0.034 0.000 1.117 114 T HN 0.485 nan 8.240 nan 0.000 0.533 115 N N 0.542 119.252 118.700 0.017 0.000 2.223 115 N HA -0.116 4.625 4.740 0.001 0.000 0.185 115 N C 1.139 176.662 175.510 0.022 0.000 1.016 115 N CA 1.101 54.160 53.050 0.015 0.000 0.863 115 N CB -0.494 38.002 38.487 0.014 0.000 0.983 115 N HN 0.641 nan 8.380 nan 0.000 0.429 116 D N -0.374 120.045 120.400 0.030 0.000 2.371 116 D HA -0.002 4.638 4.640 0.001 0.000 0.221 116 D C 0.705 177.038 176.300 0.056 0.000 0.986 116 D CA 0.856 54.879 54.000 0.038 0.000 0.899 116 D CB -0.028 40.795 40.800 0.039 0.000 0.902 116 D HN 0.406 nan 8.370 nan 0.000 0.530 117 G N 1.927 110.769 108.800 0.069 0.000 2.204 117 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 117 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 117 G C -0.301 174.731 174.900 0.220 0.000 1.062 117 G CA -0.172 45.000 45.100 0.120 0.000 0.798 117 G HN 0.343 nan 8.290 nan 0.000 0.496 118 E N -1.058 119.247 120.200 0.175 0.000 2.227 118 E HA 0.638 4.988 4.350 0.001 0.000 0.268 118 E C -0.464 176.191 176.600 0.091 0.000 0.907 118 E CA -1.174 55.347 56.400 0.202 0.000 0.786 118 E CB 2.276 32.049 29.700 0.121 0.000 1.191 118 E HN 0.197 nan 8.360 nan 0.000 0.411 119 L N 3.831 125.060 121.223 0.010 0.000 2.264 119 L HA 0.401 4.742 4.340 0.001 0.000 0.287 119 L C -1.296 175.562 176.870 -0.021 0.000 1.039 119 L CA -0.068 54.616 54.840 -0.260 0.000 0.829 119 L CB 0.334 41.830 42.059 -0.938 0.000 1.211 119 L HN 0.495 nan 8.230 nan 0.000 0.427 120 I N 6.125 126.703 120.570 0.014 0.000 2.315 120 I HA 0.276 4.447 4.170 0.001 0.000 0.291 120 I C -0.765 175.389 176.117 0.061 0.000 1.006 120 I CA -0.616 60.722 61.300 0.064 0.000 1.265 120 I CB 1.423 39.459 38.000 0.061 0.000 1.387 120 I HN 0.466 nan 8.210 nan 0.000 0.475 121 L N 7.873 129.140 121.223 0.075 0.000 2.342 121 L HA 0.545 4.885 4.340 0.001 0.000 0.276 121 L C 0.013 176.920 176.870 0.062 0.000 0.997 121 L CA 0.096 54.959 54.840 0.038 0.000 0.838 121 L CB 1.525 43.548 42.059 -0.060 0.000 1.224 121 L HN 0.681 nan 8.230 nan 0.000 0.416 122 T N 2.810 117.416 114.554 0.086 0.000 2.940 122 T HA 0.779 5.130 4.350 0.001 0.000 0.288 122 T C -0.284 174.490 174.700 0.124 0.000 1.033 122 T CA -0.770 61.384 62.100 0.089 0.000 1.033 122 T CB 1.287 70.203 68.868 0.080 0.000 1.079 122 T HN 0.602 nan 8.240 nan 0.000 0.496 123 M N 2.374 122.046 119.600 0.120 0.000 2.213 123 M HA 0.332 4.812 4.480 0.001 0.000 0.286 123 M C -0.655 175.712 176.300 0.111 0.000 1.008 123 M CA -0.656 54.731 55.300 0.145 0.000 0.937 123 M CB 2.505 35.198 32.600 0.156 0.000 1.600 123 M HN 0.828 nan 8.290 nan 0.000 0.450 124 T N 2.193 116.799 114.554 0.087 0.000 2.842 124 T HA 0.690 5.040 4.350 0.001 0.000 0.308 124 T C -0.603 174.120 174.700 0.038 0.000 1.041 124 T CA -0.409 61.724 62.100 0.054 0.000 0.964 124 T CB 0.513 69.403 68.868 0.036 0.000 0.972 124 T HN 0.711 nan 8.240 nan 0.000 0.460 125 A N 5.252 128.092 122.820 0.034 0.000 2.506 125 A HA 0.606 4.927 4.320 0.001 0.000 0.320 125 A C 0.825 178.412 177.584 0.005 0.000 1.424 125 A CA -0.260 51.787 52.037 0.017 0.000 1.044 125 A CB -0.453 18.555 19.000 0.013 0.000 1.140 125 A HN 1.039 nan 8.150 nan 0.000 0.538 126 D N 1.005 121.404 120.400 -0.002 0.000 4.637 126 D HA -0.237 4.403 4.640 0.001 0.000 0.159 126 D C 0.497 176.795 176.300 -0.003 0.000 0.667 126 D CA 2.606 56.602 54.000 -0.007 0.000 1.315 126 D CB -0.974 39.821 40.800 -0.008 0.000 0.805 126 D HN 0.690 nan 8.370 nan 0.000 0.532 127 D N 0.038 120.438 120.400 0.000 0.000 2.474 127 D HA 0.275 4.916 4.640 0.001 0.000 0.213 127 D C 0.252 176.558 176.300 0.009 0.000 1.120 127 D CA -0.138 53.864 54.000 0.003 0.000 0.836 127 D CB 0.297 41.097 40.800 0.000 0.000 1.019 127 D HN 0.263 nan 8.370 nan 0.000 0.507 128 V N 1.824 121.744 119.914 0.010 0.000 2.408 128 V HA 0.280 4.401 4.120 0.001 0.000 0.267 128 V C 0.168 176.280 176.094 0.031 0.000 1.047 128 V CA -0.662 61.648 62.300 0.017 0.000 0.937 128 V CB 1.390 33.219 31.823 0.010 0.000 0.999 128 V HN 0.004 nan 8.190 nan 0.000 0.472 129 V N 4.577 124.513 119.914 0.037 0.000 2.532 129 V HA 0.439 4.559 4.120 0.001 0.000 0.295 129 V C 0.042 176.178 176.094 0.069 0.000 1.041 129 V CA -0.531 61.800 62.300 0.051 0.000 0.926 129 V CB 1.735 33.584 31.823 0.043 0.000 0.992 129 V HN 1.005 nan 8.190 nan 0.000 0.457 130 C N 3.874 123.230 119.300 0.094 0.000 2.346 130 C HA 0.742 5.203 4.460 0.001 0.000 0.326 130 C C 0.101 175.147 174.990 0.093 0.000 1.224 130 C CA -0.050 59.044 59.018 0.127 0.000 1.408 130 C CB 0.235 28.111 27.740 0.228 0.000 2.089 130 C HN 0.958 nan 8.230 nan 0.000 0.456 131 T N 5.304 119.896 114.554 0.064 0.000 2.797 131 T HA 0.587 4.938 4.350 0.001 0.000 0.279 131 T C -0.489 174.211 174.700 0.001 0.000 0.991 131 T CA -0.343 61.780 62.100 0.039 0.000 0.979 131 T CB 1.151 70.040 68.868 0.035 0.000 0.943 131 T HN 0.727 nan 8.240 nan 0.000 0.444 132 R N 1.672 122.171 120.500 -0.003 0.000 2.599 132 R HA 0.733 5.073 4.340 0.001 0.000 0.295 132 R C -1.411 174.872 176.300 -0.029 0.000 0.963 132 R CA -0.504 55.556 56.100 -0.066 0.000 0.883 132 R CB 1.500 31.793 30.300 -0.012 0.000 1.171 132 R HN 0.450 nan 8.270 nan 0.000 0.450 133 V N 4.539 124.355 119.914 -0.163 0.000 2.540 133 V HA 0.523 4.643 4.120 0.001 0.000 0.302 133 V C -1.023 174.949 176.094 -0.204 0.000 1.035 133 V CA -0.770 61.493 62.300 -0.062 0.000 0.873 133 V CB 1.429 33.237 31.823 -0.026 0.000 0.992 133 V HN 0.637 nan 8.190 nan 0.000 0.428 134 Y N 2.450 122.760 120.300 0.017 0.000 2.621 134 Y HA 0.823 5.375 4.550 0.004 0.000 0.334 134 Y C -0.052 175.995 175.900 0.245 0.000 1.074 134 Y CA -1.080 57.089 58.100 0.115 0.000 1.149 134 Y CB 2.182 40.702 38.460 0.100 0.000 1.302 134 Y HN 0.373 nan 8.280 nan 0.000 0.501 135 V N 1.908 122.131 119.914 0.515 0.000 2.851 135 V HA 0.380 4.501 4.120 0.001 0.000 0.307 135 V C -0.780 175.487 176.094 0.289 0.000 1.129 135 V CA -1.185 61.357 62.300 0.402 0.000 0.932 135 V CB 2.029 33.960 31.823 0.180 0.000 1.024 135 V HN 0.671 nan 8.190 nan 0.000 0.426 136 R N 3.825 124.323 120.500 -0.003 0.000 2.473 136 R HA 0.111 4.452 4.340 0.001 0.000 0.315 136 R C 0.090 176.269 176.300 -0.203 0.000 0.972 136 R CA 0.320 56.150 56.100 -0.450 0.000 1.047 136 R CB 0.433 30.384 30.300 -0.583 0.000 0.932 136 R HN 0.740 nan 8.270 nan 0.000 0.411 137 E N 0.000 120.089 120.200 -0.185 0.000 2.725 137 E HA 0.000 4.351 4.350 0.001 0.000 0.291 137 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 137 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440