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 1oh3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAMIINPQE GKYGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDMKNEGKV KILVRNSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI DFQDAPGNGD RIWIKNLVHS TGSADDFVDP I 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.273 176.300 -0.045 0.000 0.893 4 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 4 R CB 0.000 30.302 30.300 0.004 0.000 0.687 5 A N 1.999 124.767 122.820 -0.086 0.000 2.462 5 A HA 0.458 3.353 4.320 -2.375 0.000 0.243 5 A C -0.068 177.370 177.584 -0.244 0.000 1.076 5 A CA 0.390 52.280 52.037 -0.245 0.000 0.773 5 A CB 0.355 19.074 19.000 -0.468 0.000 1.010 5 A HN 0.482 nan 8.150 nan 0.000 0.493 6 T N 2.426 116.824 114.554 -0.261 0.000 2.767 6 T HA 0.502 3.427 4.350 -2.375 0.000 0.284 6 T C -1.033 173.504 174.700 -0.272 0.000 0.973 6 T CA 0.297 62.320 62.100 -0.128 0.000 0.996 6 T CB 0.174 69.038 68.868 -0.008 0.000 0.927 6 T HN 0.386 nan 8.240 nan 0.000 0.456 7 Y N 1.419 121.709 120.300 -0.017 0.000 2.342 7 Y HA 0.458 3.582 4.550 -2.376 0.000 0.334 7 Y C 0.979 176.939 175.900 0.100 0.000 1.067 7 Y CA -0.817 57.278 58.100 -0.009 0.000 1.128 7 Y CB 1.421 39.821 38.460 -0.099 0.000 1.200 7 Y HN 0.463 nan 8.280 nan 0.000 0.464 8 T N 3.383 118.123 114.554 0.309 0.000 2.833 8 T HA 0.350 3.275 4.350 -2.375 0.000 0.297 8 T C -0.606 174.265 174.700 0.285 0.000 1.015 8 T CA -0.668 61.629 62.100 0.328 0.000 0.963 8 T CB 0.512 69.686 68.868 0.510 0.000 0.955 8 T HN 0.286 nan 8.240 nan 0.000 0.449 9 V N 5.521 125.567 119.914 0.221 0.000 2.470 9 V HA 0.217 2.912 4.120 -2.375 0.000 0.276 9 V C 1.235 177.429 176.094 0.167 0.000 1.040 9 V CA 0.062 62.459 62.300 0.162 0.000 1.008 9 V CB 0.361 32.255 31.823 0.120 0.000 0.990 9 V HN 0.873 nan 8.190 nan 0.000 0.477 10 I N 4.560 125.191 120.570 0.101 0.000 2.512 10 I HA 0.188 2.933 4.170 -2.375 0.000 0.247 10 I C 0.451 176.653 176.117 0.142 0.000 1.094 10 I CA 1.067 62.407 61.300 0.066 0.000 1.427 10 I CB 0.205 38.176 38.000 -0.048 0.000 1.149 10 I HN 0.684 nan 8.210 nan 0.000 0.438 11 F N -1.266 118.688 119.950 0.006 0.000 2.665 11 F HA 0.536 3.615 4.527 -2.413 0.000 0.308 11 F C -0.171 175.651 175.800 0.037 0.000 1.112 11 F CA -1.150 56.856 58.000 0.010 0.000 0.972 11 F CB 1.149 40.140 39.000 -0.015 0.000 1.295 11 F HN -0.330 nan 8.300 nan 0.000 0.440 12 K N 1.210 121.744 120.400 0.224 0.000 3.216 12 K HA 0.292 3.187 4.320 -2.375 0.000 0.207 12 K C -0.455 176.274 176.600 0.214 0.000 1.115 12 K CA -0.381 55.983 56.287 0.128 0.000 1.370 12 K CB -0.083 32.462 32.500 0.076 0.000 1.892 12 K HN 0.694 nan 8.250 nan 0.000 0.473 13 N N 0.872 119.659 118.700 0.145 0.000 2.430 13 N HA 0.245 3.560 4.740 -2.375 0.000 0.265 13 N C -1.261 174.331 175.510 0.137 0.000 1.100 13 N CA -0.486 52.641 53.050 0.128 0.000 0.961 13 N CB 1.424 39.940 38.487 0.049 0.000 1.075 13 N HN 0.304 nan 8.380 nan 0.000 0.478 14 A N 1.279 124.181 122.820 0.136 0.000 2.274 14 A HA 0.340 3.235 4.320 -2.375 0.000 0.309 14 A C 0.765 178.348 177.584 -0.000 0.000 1.226 14 A CA -0.590 51.441 52.037 -0.010 0.000 0.853 14 A CB 0.349 19.230 19.000 -0.198 0.000 1.146 14 A HN 0.744 nan 8.150 nan 0.000 0.518 15 S N 1.405 117.013 115.700 -0.154 0.000 2.559 15 S HA 0.553 3.598 4.470 -2.375 0.000 0.226 15 S C 0.705 174.962 174.600 -0.570 0.000 1.000 15 S CA 0.302 58.390 58.200 -0.186 0.000 0.948 15 S CB 0.066 63.200 63.200 -0.109 0.000 0.870 15 S HN 1.801 nan 8.310 nan 0.000 0.497 16 G N 0.495 108.700 108.800 -0.992 0.000 2.488 16 G HA2 0.468 3.003 3.960 -2.375 0.000 0.301 16 G HA3 0.468 3.003 3.960 -2.375 0.000 0.301 16 G C -1.508 172.828 174.900 -0.940 0.000 1.339 16 G CA -1.120 43.165 45.100 -1.358 0.000 0.803 16 G HN 0.239 nan 8.290 nan 0.000 0.482 17 L N 1.855 122.792 121.223 -0.477 0.000 2.525 17 L HA 0.194 3.108 4.340 -2.375 0.000 0.278 17 L C -1.498 175.304 176.870 -0.113 0.000 1.218 17 L CA -0.990 53.763 54.840 -0.147 0.000 0.878 17 L CB 0.498 42.565 42.059 0.012 0.000 1.127 17 L HN 0.273 nan 8.230 nan 0.000 0.492 18 P HA -0.002 nan 4.420 nan 0.000 0.266 18 P C -0.784 176.605 177.300 0.148 0.000 1.195 18 P CA -0.041 63.074 63.100 0.025 0.000 0.768 18 P CB 0.248 31.930 31.700 -0.030 0.000 0.838 19 N N 1.364 120.145 118.700 0.135 0.000 2.412 19 N HA 0.160 3.475 4.740 -2.375 0.000 0.258 19 N C 1.218 176.878 175.510 0.250 0.000 1.236 19 N CA 0.945 54.080 53.050 0.143 0.000 0.882 19 N CB -0.098 38.449 38.487 0.100 0.000 1.066 19 N HN 0.769 nan 8.380 nan 0.000 0.465 20 G N 1.374 110.269 108.800 0.157 0.000 2.143 20 G HA2 -0.278 2.257 3.960 -2.375 0.000 0.249 20 G HA3 -0.278 2.257 3.960 -2.375 0.000 0.249 20 G C -0.797 174.057 174.900 -0.077 0.000 0.981 20 G CA -0.033 45.097 45.100 0.050 0.000 0.665 20 G HN 0.568 nan 8.290 nan 0.000 0.528 21 Y N 0.349 120.657 120.300 0.014 0.000 2.485 21 Y HA 0.654 3.785 4.550 -2.365 0.000 0.345 21 Y C 0.042 175.942 175.900 -0.001 0.000 0.998 21 Y CA -1.107 56.994 58.100 0.002 0.000 1.059 21 Y CB 1.882 40.375 38.460 0.054 0.000 1.234 21 Y HN 0.050 nan 8.280 nan 0.000 0.461 22 D N 0.306 120.749 120.400 0.072 0.000 2.392 22 D HA 0.215 3.430 4.640 -2.375 0.000 0.246 22 D C -1.071 175.298 176.300 0.114 0.000 1.013 22 D CA -0.673 53.385 54.000 0.096 0.000 0.993 22 D CB 1.300 42.166 40.800 0.109 0.000 1.219 22 D HN 0.386 nan 8.370 nan 0.000 0.538 23 N N 0.659 119.490 118.700 0.220 0.000 2.476 23 N HA 0.163 3.478 4.740 -2.375 0.000 0.257 23 N C -1.012 174.773 175.510 0.459 0.000 0.970 23 N CA -0.559 52.639 53.050 0.247 0.000 0.938 23 N CB 0.468 39.064 38.487 0.182 0.000 1.144 23 N HN 0.273 nan 8.380 nan 0.000 0.500 24 W N 2.843 124.237 121.300 0.157 0.000 2.987 24 W HA 0.491 3.727 4.660 -2.374 0.000 0.441 24 W C 1.041 177.719 176.519 0.266 0.000 0.853 24 W CA -1.142 56.312 57.345 0.182 0.000 2.222 24 W CB -0.326 29.241 29.460 0.179 0.000 1.139 24 W HN 0.472 nan 8.180 nan 0.000 0.819 25 G N 0.452 109.474 108.800 0.370 0.000 2.588 25 G HA2 0.410 2.945 3.960 -2.375 0.000 0.278 25 G HA3 0.410 2.945 3.960 -2.375 0.000 0.278 25 G C -1.256 173.854 174.900 0.350 0.000 1.307 25 G CA -0.395 44.839 45.100 0.223 0.000 1.016 25 G HN 0.243 nan 8.290 nan 0.000 0.503 26 W N -4.112 117.236 121.300 0.080 0.000 3.213 26 W HA 0.536 3.776 4.660 -2.366 0.000 0.318 26 W C 0.503 177.045 176.519 0.039 0.000 1.248 26 W CA -1.045 56.333 57.345 0.055 0.000 1.187 26 W CB 0.868 30.362 29.460 0.056 0.000 1.403 26 W HN 1.583 nan 8.180 nan 0.000 0.556 27 G N 0.507 109.416 108.800 0.181 0.000 2.225 27 G HA2 -0.042 2.493 3.960 -2.375 0.000 0.267 27 G HA3 -0.042 2.493 3.960 -2.375 0.000 0.267 27 G C -0.028 174.841 174.900 -0.052 0.000 1.024 27 G CA 0.755 45.907 45.100 0.086 0.000 0.784 27 G HN 2.062 nan 8.290 nan 0.000 0.507 28 C N -2.603 116.652 119.300 -0.076 0.000 3.295 28 C HA 0.955 3.990 4.460 -2.375 0.000 0.341 28 C C 0.033 174.968 174.990 -0.092 0.000 1.418 28 C CA 0.178 59.126 59.018 -0.118 0.000 1.240 28 C CB 1.669 29.294 27.740 -0.191 0.000 1.562 28 C HN 1.559 nan 8.230 nan 0.000 0.457 29 T N -0.357 114.128 114.554 -0.116 0.000 2.916 29 T HA 0.756 3.681 4.350 -2.375 0.000 0.292 29 T C -0.896 173.704 174.700 -0.168 0.000 1.055 29 T CA -0.708 61.329 62.100 -0.105 0.000 1.009 29 T CB 1.341 70.159 68.868 -0.083 0.000 1.118 29 T HN 0.880 nan 8.240 nan 0.000 0.497 30 L N 2.315 123.435 121.223 -0.171 0.000 2.325 30 L HA 0.746 3.661 4.340 -2.375 0.000 0.278 30 L C 0.347 177.007 176.870 -0.350 0.000 1.023 30 L CA -0.806 53.851 54.840 -0.305 0.000 0.811 30 L CB 1.949 43.832 42.059 -0.293 0.000 1.249 30 L HN 1.069 nan 8.230 nan 0.000 0.431 31 S N 0.835 116.220 115.700 -0.525 0.000 2.661 31 S HA 0.743 3.788 4.470 -2.375 0.000 0.285 31 S C -1.394 172.760 174.600 -0.744 0.000 1.138 31 S CA -0.783 57.154 58.200 -0.438 0.000 0.855 31 S CB 1.773 64.858 63.200 -0.192 0.000 1.136 31 S HN 0.362 nan 8.310 nan 0.000 0.484 32 Y N -0.005 120.300 120.300 0.007 0.000 2.346 32 Y HA 0.715 3.834 4.550 -2.385 0.000 0.332 32 Y C -0.962 175.027 175.900 0.150 0.000 0.985 32 Y CA -0.707 57.411 58.100 0.030 0.000 1.112 32 Y CB 1.725 40.171 38.460 -0.025 0.000 1.170 32 Y HN 0.875 nan 8.280 nan 0.000 0.447 33 Y N 0.313 120.695 120.300 0.138 0.000 2.521 33 Y HA 0.501 3.616 4.550 -2.391 0.000 0.328 33 Y C 0.443 176.438 175.900 0.160 0.000 1.151 33 Y CA -0.527 57.652 58.100 0.132 0.000 1.054 33 Y CB 2.160 40.688 38.460 0.113 0.000 1.338 33 Y HN 0.737 nan 8.280 nan 0.000 0.453 34 G N 2.518 111.084 108.800 -0.389 0.000 2.225 34 G HA2 0.026 2.561 3.960 -2.375 0.000 0.267 34 G HA3 0.026 2.561 3.960 -2.375 0.000 0.267 34 G C 1.115 176.019 174.900 0.006 0.000 1.024 34 G CA 1.209 46.216 45.100 -0.154 0.000 0.784 34 G HN 2.242 nan 8.290 nan 0.000 0.507 35 G N -2.114 106.695 108.800 0.014 0.000 2.179 35 G HA2 0.171 2.706 3.960 -2.375 0.000 0.260 35 G HA3 0.171 2.706 3.960 -2.375 0.000 0.260 35 G C 0.700 175.685 174.900 0.143 0.000 0.977 35 G CA 1.282 46.418 45.100 0.060 0.000 0.641 35 G HN 2.334 nan 8.290 nan 0.000 0.533 36 A N 0.124 123.073 122.820 0.215 0.000 2.306 36 A HA 0.808 3.703 4.320 -2.375 0.000 0.314 36 A C 0.369 178.047 177.584 0.157 0.000 1.164 36 A CA 0.171 52.376 52.037 0.279 0.000 0.822 36 A CB 0.814 20.120 19.000 0.511 0.000 1.130 36 A HN 1.073 nan 8.150 nan 0.000 0.496 37 M N 3.486 123.115 119.600 0.050 0.000 2.184 37 M HA 0.427 3.482 4.480 -2.375 0.000 0.351 37 M C -1.428 174.718 176.300 -0.256 0.000 1.395 37 M CA 0.234 55.399 55.300 -0.225 0.000 1.117 37 M CB -0.268 32.137 32.600 -0.325 0.000 1.708 37 M HN 0.556 nan 8.290 nan 0.000 0.468 38 I N 6.852 127.157 120.570 -0.441 0.000 2.389 38 I HA 0.369 3.114 4.170 -2.375 0.000 0.288 38 I C -0.710 175.106 176.117 -0.502 0.000 0.999 38 I CA -0.634 60.355 61.300 -0.518 0.000 1.129 38 I CB 1.618 39.293 38.000 -0.541 0.000 1.288 38 I HN 0.661 nan 8.210 nan 0.000 0.444 39 I N 6.212 126.496 120.570 -0.477 0.000 2.336 39 I HA 0.263 3.007 4.170 -2.375 0.000 0.292 39 I C -0.185 175.706 176.117 -0.377 0.000 0.991 39 I CA -0.434 60.644 61.300 -0.370 0.000 1.227 39 I CB 0.765 38.590 38.000 -0.292 0.000 1.366 39 I HN 0.529 nan 8.210 nan 0.000 0.466 40 N N 8.130 126.650 118.700 -0.299 0.000 2.816 40 N HA 0.322 3.637 4.740 -2.375 0.000 0.236 40 N C -2.667 172.730 175.510 -0.188 0.000 1.076 40 N CA -1.328 51.572 53.050 -0.250 0.000 0.902 40 N CB 1.180 39.536 38.487 -0.219 0.000 1.149 40 N HN 0.246 nan 8.380 nan 0.000 0.506 41 P HA 0.084 nan 4.420 nan 0.000 0.274 41 P C -0.372 176.858 177.300 -0.117 0.000 1.231 41 P CA -0.262 62.749 63.100 -0.148 0.000 0.790 41 P CB 1.048 32.658 31.700 -0.149 0.000 0.951 42 Q N 1.457 121.202 119.800 -0.091 0.000 2.267 42 Q HA 0.087 3.002 4.340 -2.375 0.000 0.255 42 Q C 0.099 176.048 176.000 -0.086 0.000 0.923 42 Q CA -0.610 55.151 55.803 -0.070 0.000 0.925 42 Q CB 0.618 29.333 28.738 -0.037 0.000 1.195 42 Q HN 0.360 nan 8.270 nan 0.000 0.417 43 E N 2.494 122.642 120.200 -0.086 0.000 2.502 43 E HA -0.067 2.858 4.350 -2.375 0.000 0.261 43 E C 0.437 176.972 176.600 -0.109 0.000 0.974 43 E CA 1.605 57.941 56.400 -0.107 0.000 0.936 43 E CB 0.285 29.938 29.700 -0.079 0.000 0.926 43 E HN 0.945 nan 8.360 nan 0.000 0.459 44 G N 5.190 113.879 108.800 -0.185 0.000 2.205 44 G HA2 -0.267 2.268 3.960 -2.375 0.000 0.261 44 G HA3 -0.267 2.268 3.960 -2.375 0.000 0.261 44 G C 0.912 175.751 174.900 -0.102 0.000 0.980 44 G CA 0.551 45.556 45.100 -0.159 0.000 0.632 44 G HN 0.536 nan 8.290 nan 0.000 0.533 45 K N -0.407 119.945 120.400 -0.080 0.000 2.352 45 K HA 0.274 3.169 4.320 -2.375 0.000 0.194 45 K C 0.733 177.507 176.600 0.290 0.000 1.038 45 K CA 0.168 56.526 56.287 0.118 0.000 1.023 45 K CB 0.130 32.698 32.500 0.113 0.000 0.840 45 K HN 0.723 nan 8.250 nan 0.000 0.519 46 Y N 0.280 120.646 120.300 0.111 0.000 3.168 46 Y HA -0.230 2.895 4.550 -2.376 0.000 0.207 46 Y C 0.943 176.948 175.900 0.175 0.000 1.280 46 Y CA 0.389 58.571 58.100 0.137 0.000 1.235 46 Y CB -2.319 36.241 38.460 0.165 0.000 1.370 46 Y HN 0.091 nan 8.280 nan 0.000 0.537 47 G N 0.078 108.910 108.800 0.054 0.000 2.594 47 G HA2 0.616 3.151 3.960 -2.375 0.000 0.243 47 G HA3 0.616 3.151 3.960 -2.375 0.000 0.243 47 G C -0.163 174.426 174.900 -0.520 0.000 1.229 47 G CA 0.123 45.067 45.100 -0.260 0.000 0.843 47 G HN 1.046 nan 8.290 nan 0.000 0.578 48 A N 0.061 122.257 122.820 -1.040 0.000 2.574 48 A HA 0.598 3.493 4.320 -2.375 0.000 0.297 48 A C -0.669 176.508 177.584 -0.679 0.000 1.062 48 A CA -0.491 51.020 52.037 -0.878 0.000 0.686 48 A CB 1.658 19.920 19.000 -1.231 0.000 1.285 48 A HN 1.580 nan 8.150 nan 0.000 0.403 49 V N 1.199 120.925 119.914 -0.314 0.000 2.686 49 V HA 0.634 3.329 4.120 -2.375 0.000 0.295 49 V C 0.334 176.398 176.094 -0.050 0.000 1.055 49 V CA 0.651 62.871 62.300 -0.134 0.000 1.050 49 V CB 1.599 33.399 31.823 -0.037 0.000 0.984 49 V HN 1.261 nan 8.190 nan 0.000 0.482 50 S N 6.835 122.581 115.700 0.076 0.000 2.664 50 S HA 0.499 3.544 4.470 -2.375 0.000 0.262 50 S C -0.849 173.872 174.600 0.202 0.000 1.229 50 S CA -0.703 57.613 58.200 0.192 0.000 1.151 50 S CB 0.310 63.724 63.200 0.358 0.000 1.054 50 S HN 0.665 nan 8.310 nan 0.000 0.483 51 L N 4.202 125.558 121.223 0.221 0.000 2.385 51 L HA 0.415 3.330 4.340 -2.375 0.000 0.281 51 L C 0.203 177.228 176.870 0.258 0.000 1.106 51 L CA -0.469 54.534 54.840 0.272 0.000 0.856 51 L CB 0.341 42.591 42.059 0.318 0.000 1.186 51 L HN 0.427 nan 8.230 nan 0.000 0.453 52 K N 4.859 125.286 120.400 0.045 0.000 2.281 52 K HA 0.227 3.122 4.320 -2.375 0.000 0.272 52 K C -0.196 176.180 176.600 -0.372 0.000 1.048 52 K CA -0.444 55.649 56.287 -0.324 0.000 0.898 52 K CB 0.695 32.540 32.500 -1.092 0.000 1.128 52 K HN 0.363 nan 8.250 nan 0.000 0.460 53 R N 4.307 124.527 120.500 -0.466 0.000 2.351 53 R HA 0.071 2.986 4.340 -2.375 0.000 0.318 53 R C 0.015 175.968 176.300 -0.578 0.000 1.055 53 R CA -0.047 55.508 56.100 -0.908 0.000 0.968 53 R CB 0.347 30.262 30.300 -0.643 0.000 0.974 53 R HN 0.742 nan 8.270 nan 0.000 0.439 54 N N 1.092 119.477 118.700 -0.525 0.000 2.300 54 N HA -0.051 3.264 4.740 -2.375 0.000 0.179 54 N C -0.433 174.936 175.510 -0.234 0.000 1.016 54 N CA 0.876 53.748 53.050 -0.297 0.000 0.876 54 N CB 0.358 38.730 38.487 -0.192 0.000 0.979 54 N HN 0.333 nan 8.380 nan 0.000 0.432 55 S N -0.010 115.527 115.700 -0.271 0.000 2.640 55 S HA 0.627 3.672 4.470 -2.375 0.000 0.320 55 S C 0.381 174.822 174.600 -0.266 0.000 1.097 55 S CA -0.382 57.693 58.200 -0.209 0.000 1.092 55 S CB 1.617 64.722 63.200 -0.158 0.000 0.988 55 S HN 0.582 nan 8.310 nan 0.000 0.470 56 G N 2.900 111.556 108.800 -0.241 0.000 2.728 56 G HA2 -0.032 2.502 3.960 -2.375 0.000 0.294 56 G HA3 -0.032 2.502 3.960 -2.375 0.000 0.294 56 G C -0.664 174.013 174.900 -0.371 0.000 1.342 56 G CA -0.653 44.283 45.100 -0.273 0.000 0.866 56 G HN 0.861 nan 8.290 nan 0.000 0.534 57 S N -0.913 114.535 115.700 -0.421 0.000 2.564 57 S HA 0.784 3.829 4.470 -2.375 0.000 0.274 57 S C -0.839 173.359 174.600 -0.670 0.000 1.124 57 S CA -0.616 57.287 58.200 -0.494 0.000 0.869 57 S CB 1.605 64.638 63.200 -0.277 0.000 1.105 57 S HN 0.683 nan 8.310 nan 0.000 0.472 58 F N 1.542 121.098 119.950 -0.656 0.000 2.378 58 F HA 0.603 3.706 4.527 -2.373 0.000 0.325 58 F C 0.920 176.291 175.800 -0.714 0.000 1.097 58 F CA -0.614 56.840 58.000 -0.910 0.000 1.079 58 F CB 0.754 38.704 39.000 -1.750 0.000 1.240 58 F HN 0.241 nan 8.300 nan 0.000 0.519 59 R N 0.455 120.881 120.500 -0.123 0.000 2.483 59 R HA 0.498 3.413 4.340 -2.375 0.000 0.303 59 R C 0.397 176.857 176.300 0.266 0.000 0.987 59 R CA -0.198 55.934 56.100 0.054 0.000 0.881 59 R CB 1.573 31.883 30.300 0.017 0.000 1.177 59 R HN 0.891 nan 8.270 nan 0.000 0.451 60 G N 2.254 111.280 108.800 0.376 0.000 2.614 60 G HA2 -0.168 2.367 3.960 -2.375 0.000 0.303 60 G HA3 -0.168 2.367 3.960 -2.375 0.000 0.303 60 G C 0.639 175.801 174.900 0.436 0.000 1.270 60 G CA 0.246 45.544 45.100 0.330 0.000 0.988 60 G HN 1.213 nan 8.290 nan 0.000 0.551 61 G N -1.776 107.155 108.800 0.218 0.000 2.547 61 G HA2 0.315 2.850 3.960 -2.375 0.000 0.271 61 G HA3 0.315 2.850 3.960 -2.375 0.000 0.271 61 G C 0.454 175.411 174.900 0.094 0.000 1.209 61 G CA 2.114 47.264 45.100 0.083 0.000 0.959 61 G HN 2.949 nan 8.290 nan 0.000 0.563 62 S N -1.349 114.345 115.700 -0.010 0.000 2.579 62 S HA 0.760 3.805 4.470 -2.375 0.000 0.272 62 S C -0.894 173.765 174.600 0.098 0.000 1.141 62 S CA -0.787 57.459 58.200 0.076 0.000 0.843 62 S CB 2.219 65.478 63.200 0.098 0.000 1.122 62 S HN 1.102 nan 8.310 nan 0.000 0.468 63 L N 1.946 123.242 121.223 0.122 0.000 2.322 63 L HA 0.690 3.605 4.340 -2.375 0.000 0.281 63 L C 0.095 176.999 176.870 0.057 0.000 1.014 63 L CA -0.717 54.227 54.840 0.172 0.000 0.815 63 L CB 1.676 43.879 42.059 0.241 0.000 1.247 63 L HN 0.682 nan 8.230 nan 0.000 0.421 64 R N 4.089 124.593 120.500 0.007 0.000 2.599 64 R HA 0.715 3.630 4.340 -2.375 0.000 0.295 64 R C -1.821 174.520 176.300 0.069 0.000 0.963 64 R CA -0.342 55.607 56.100 -0.252 0.000 0.883 64 R CB 1.836 31.739 30.300 -0.662 0.000 1.171 64 R HN 0.542 nan 8.270 nan 0.000 0.450 65 F N -0.348 119.601 119.950 -0.002 0.000 2.719 65 F HA 0.430 3.516 4.527 -2.401 0.000 0.309 65 F C -1.621 174.247 175.800 0.114 0.000 1.138 65 F CA -1.308 56.719 58.000 0.044 0.000 0.943 65 F CB 1.030 40.103 39.000 0.123 0.000 1.304 65 F HN 0.233 nan 8.300 nan 0.000 0.445 66 D N 2.613 123.181 120.400 0.279 0.000 2.177 66 D HA 0.571 3.786 4.640 -2.375 0.000 0.247 66 D C -0.907 175.745 176.300 0.587 0.000 1.063 66 D CA 0.004 54.182 54.000 0.296 0.000 0.867 66 D CB 1.998 42.867 40.800 0.115 0.000 1.168 66 D HN 0.825 nan 8.370 nan 0.000 0.445 67 M N 1.885 121.882 119.600 0.663 0.000 2.371 67 M HA 0.313 3.368 4.480 -2.375 0.000 0.287 67 M C -1.802 174.698 176.300 0.334 0.000 1.149 67 M CA -0.701 54.953 55.300 0.591 0.000 0.929 67 M CB 2.318 35.296 32.600 0.630 0.000 1.683 67 M HN 0.296 nan 8.290 nan 0.000 0.470 68 K N 2.824 123.238 120.400 0.023 0.000 2.385 68 K HA 0.781 3.676 4.320 -2.375 0.000 0.248 68 K C -1.750 174.938 176.600 0.147 0.000 0.955 68 K CA -0.810 55.398 56.287 -0.131 0.000 0.816 68 K CB 1.970 34.083 32.500 -0.645 0.000 1.250 68 K HN 0.790 nan 8.250 nan 0.000 0.434 69 N N 1.173 119.956 118.700 0.139 0.000 2.635 69 N HA 0.033 3.348 4.740 -2.375 0.000 0.260 69 N C -0.674 174.929 175.510 0.155 0.000 1.078 69 N CA -0.666 52.517 53.050 0.222 0.000 1.012 69 N CB 1.554 40.134 38.487 0.156 0.000 1.677 69 N HN 0.827 nan 8.380 nan 0.000 0.514 70 E N 0.503 120.814 120.200 0.186 0.000 2.285 70 E HA 0.107 3.032 4.350 -2.375 0.000 0.194 70 E C 0.807 177.444 176.600 0.062 0.000 0.997 70 E CA 0.771 57.239 56.400 0.114 0.000 0.845 70 E CB 0.233 30.011 29.700 0.129 0.000 0.782 70 E HN 0.674 nan 8.360 nan 0.000 0.491 71 G N 0.189 109.022 108.800 0.055 0.000 2.733 71 G HA2 0.342 2.877 3.960 -2.375 0.000 0.288 71 G HA3 0.342 2.877 3.960 -2.375 0.000 0.288 71 G C -1.127 173.797 174.900 0.039 0.000 1.373 71 G CA -0.839 44.282 45.100 0.036 0.000 0.895 71 G HN -0.152 nan 8.290 nan 0.000 0.479 72 K N -0.301 120.119 120.400 0.033 0.000 2.448 72 K HA 0.303 3.198 4.320 -2.375 0.000 0.278 72 K C -0.570 176.049 176.600 0.032 0.000 1.009 72 K CA 0.142 56.447 56.287 0.031 0.000 0.995 72 K CB 1.175 33.692 32.500 0.029 0.000 0.917 72 K HN 0.119 nan 8.250 nan 0.000 0.481 73 V N 4.039 123.968 119.914 0.026 0.000 2.448 73 V HA 0.214 2.909 4.120 -2.375 0.000 0.295 73 V C -0.138 175.956 176.094 -0.000 0.000 1.025 73 V CA -0.826 61.492 62.300 0.030 0.000 0.859 73 V CB 1.548 33.411 31.823 0.066 0.000 0.988 73 V HN 0.635 nan 8.190 nan 0.000 0.431 74 K N 5.031 125.426 120.400 -0.008 0.000 2.211 74 K HA 0.535 3.430 4.320 -2.375 0.000 0.275 74 K C -1.046 175.485 176.600 -0.115 0.000 1.024 74 K CA -0.642 55.615 56.287 -0.049 0.000 0.887 74 K CB 0.909 33.395 32.500 -0.024 0.000 1.084 74 K HN 0.467 nan 8.250 nan 0.000 0.463 75 I N 6.161 126.623 120.570 -0.180 0.000 2.336 75 I HA 0.327 3.072 4.170 -2.375 0.000 0.292 75 I C -0.393 175.567 176.117 -0.263 0.000 0.991 75 I CA -0.735 60.363 61.300 -0.338 0.000 1.227 75 I CB 0.810 38.614 38.000 -0.327 0.000 1.366 75 I HN 0.549 nan 8.210 nan 0.000 0.466 76 L N 6.631 127.690 121.223 -0.273 0.000 2.327 76 L HA 0.785 3.700 4.340 -2.375 0.000 0.258 76 L C -0.174 176.576 176.870 -0.200 0.000 1.024 76 L CA -0.891 53.832 54.840 -0.196 0.000 0.825 76 L CB 2.027 44.021 42.059 -0.107 0.000 1.386 76 L HN 0.435 nan 8.230 nan 0.000 0.417 77 V N -1.207 118.587 119.914 -0.199 0.000 3.001 77 V HA 0.844 3.539 4.120 -2.375 0.000 0.314 77 V C -0.767 175.267 176.094 -0.099 0.000 1.099 77 V CA -0.816 61.373 62.300 -0.185 0.000 0.989 77 V CB 2.195 33.682 31.823 -0.560 0.000 1.040 77 V HN 0.762 nan 8.190 nan 0.000 0.434 78 R N 1.580 122.163 120.500 0.137 0.000 2.725 78 R HA 0.470 3.385 4.340 -2.375 0.000 0.277 78 R C -0.993 175.561 176.300 0.423 0.000 0.987 78 R CA -0.633 55.601 56.100 0.223 0.000 0.901 78 R CB 1.831 32.249 30.300 0.197 0.000 1.207 78 R HN 0.900 nan 8.270 nan 0.000 0.463 79 N N 0.796 119.789 118.700 0.487 0.000 2.439 79 N HA 0.078 3.393 4.740 -2.375 0.000 0.249 79 N C -0.258 175.389 175.510 0.229 0.000 1.003 79 N CA 0.012 53.270 53.050 0.348 0.000 0.942 79 N CB 1.520 40.184 38.487 0.294 0.000 1.115 79 N HN 0.484 nan 8.380 nan 0.000 0.505 80 S N 2.536 118.340 115.700 0.175 0.000 2.383 80 S HA -0.117 2.928 4.470 -2.375 0.000 0.227 80 S C 1.557 176.235 174.600 0.131 0.000 1.026 80 S CA 0.551 58.852 58.200 0.168 0.000 0.981 80 S CB -0.034 63.264 63.200 0.165 0.000 0.818 80 S HN 0.685 nan 8.310 nan 0.000 0.472 81 E N 1.799 122.055 120.200 0.093 0.000 2.085 81 E HA -0.121 2.804 4.350 -2.375 0.000 0.194 81 E C 1.782 178.423 176.600 0.068 0.000 0.994 81 E CA 1.361 57.800 56.400 0.065 0.000 0.801 81 E CB -0.197 29.524 29.700 0.035 0.000 0.743 81 E HN 0.458 nan 8.360 nan 0.000 0.453 82 A N 0.533 123.403 122.820 0.084 0.000 2.238 82 A HA -0.011 2.884 4.320 -2.375 0.000 0.210 82 A C 0.428 178.073 177.584 0.101 0.000 1.179 82 A CA 0.675 52.762 52.037 0.085 0.000 0.827 82 A CB 0.069 19.123 19.000 0.090 0.000 0.856 82 A HN 0.271 nan 8.150 nan 0.000 0.488 83 D N 0.262 120.734 120.400 0.120 0.000 2.802 83 D HA -0.184 3.031 4.640 -2.375 0.000 0.229 83 D C -0.106 176.269 176.300 0.126 0.000 1.203 83 D CA 1.287 55.361 54.000 0.123 0.000 0.712 83 D CB -1.156 39.696 40.800 0.086 0.000 0.973 83 D HN 0.741 nan 8.370 nan 0.000 0.407 84 E N 1.094 121.405 120.200 0.185 0.000 2.199 84 E HA 0.342 3.267 4.350 -2.375 0.000 0.265 84 E C -0.097 176.613 176.600 0.183 0.000 0.882 84 E CA -0.967 55.559 56.400 0.210 0.000 0.759 84 E CB 0.898 30.790 29.700 0.320 0.000 1.148 84 E HN 0.315 nan 8.360 nan 0.000 0.412 85 K N 3.468 123.906 120.400 0.063 0.000 2.123 85 K HA 0.469 3.364 4.320 -2.375 0.000 0.248 85 K C -1.252 175.259 176.600 -0.148 0.000 0.969 85 K CA -0.748 55.511 56.287 -0.048 0.000 0.882 85 K CB 1.357 33.844 32.500 -0.022 0.000 1.080 85 K HN 0.396 nan 8.250 nan 0.000 0.441 86 F N 1.192 120.843 119.950 -0.499 0.000 2.617 86 F HA 0.213 3.314 4.527 -2.377 0.000 0.325 86 F C -0.905 174.673 175.800 -0.370 0.000 1.179 86 F CA -0.655 57.005 58.000 -0.567 0.000 0.965 86 F CB 2.044 40.300 39.000 -1.239 0.000 1.232 86 F HN 0.801 nan 8.300 nan 0.000 0.461 87 E N 4.679 124.434 120.200 -0.742 0.000 2.257 87 E HA 0.277 3.202 4.350 -2.375 0.000 0.278 87 E C -0.306 175.934 176.600 -0.600 0.000 1.049 87 E CA -0.197 55.890 56.400 -0.523 0.000 0.876 87 E CB 1.291 30.761 29.700 -0.382 0.000 1.035 87 E HN 0.690 nan 8.360 nan 0.000 0.419 88 V N 3.613 123.362 119.914 -0.274 0.000 2.492 88 V HA 0.083 2.778 4.120 -2.375 0.000 0.241 88 V C 0.391 176.428 176.094 -0.095 0.000 1.041 88 V CA 0.889 63.125 62.300 -0.107 0.000 1.057 88 V CB 0.092 31.885 31.823 -0.049 0.000 0.711 88 V HN 0.727 nan 8.190 nan 0.000 0.468 89 E N -1.727 118.408 120.200 -0.107 0.000 2.392 89 E HA 0.374 3.299 4.350 -2.375 0.000 0.281 89 E C -1.237 175.315 176.600 -0.080 0.000 1.088 89 E CA -0.326 56.030 56.400 -0.074 0.000 0.850 89 E CB 1.688 31.367 29.700 -0.034 0.000 1.267 89 E HN 0.112 nan 8.360 nan 0.000 0.438 90 T N 2.493 117.011 114.554 -0.061 0.000 2.823 90 T HA 0.681 3.606 4.350 -2.375 0.000 0.279 90 T C -0.253 174.418 174.700 -0.048 0.000 0.998 90 T CA -0.457 61.614 62.100 -0.050 0.000 0.994 90 T CB 0.376 69.224 68.868 -0.034 0.000 0.960 90 T HN 0.319 nan 8.240 nan 0.000 0.448 91 I N 2.120 122.656 120.570 -0.057 0.000 2.433 91 I HA 0.324 3.069 4.170 -2.375 0.000 0.292 91 I C 0.429 176.537 176.117 -0.015 0.000 1.001 91 I CA -0.710 60.537 61.300 -0.088 0.000 1.119 91 I CB 2.005 39.853 38.000 -0.254 0.000 1.289 91 I HN 0.543 nan 8.210 nan 0.000 0.438 92 S N 6.668 122.383 115.700 0.024 0.000 2.603 92 S HA 0.285 3.330 4.470 -2.375 0.000 0.268 92 S C -2.314 172.325 174.600 0.064 0.000 1.317 92 S CA -0.896 57.331 58.200 0.044 0.000 1.012 92 S CB 0.390 63.620 63.200 0.050 0.000 0.926 92 S HN 0.377 nan 8.310 nan 0.000 0.539 93 P HA 0.176 nan 4.420 nan 0.000 0.266 93 P C -0.847 176.488 177.300 0.058 0.000 1.195 93 P CA -0.006 63.128 63.100 0.057 0.000 0.768 93 P CB 0.518 32.242 31.700 0.040 0.000 0.838 94 S N 0.928 116.659 115.700 0.052 0.000 2.546 94 S HA 0.249 3.294 4.470 -2.375 0.000 0.272 94 S C 0.374 174.944 174.600 -0.049 0.000 1.140 94 S CA -0.644 57.567 58.200 0.019 0.000 0.920 94 S CB 0.737 63.970 63.200 0.056 0.000 1.083 94 S HN 0.525 nan 8.310 nan 0.000 0.476 95 D N 2.583 122.936 120.400 -0.079 0.000 2.349 95 D HA 0.074 3.289 4.640 -2.375 0.000 0.215 95 D C -0.051 176.118 176.300 -0.219 0.000 1.016 95 D CA 0.388 54.296 54.000 -0.154 0.000 0.870 95 D CB 0.284 41.015 40.800 -0.116 0.000 0.917 95 D HN 0.490 nan 8.370 nan 0.000 0.524 96 E N -0.014 120.089 120.200 -0.162 0.000 2.244 96 E HA 0.200 3.125 4.350 -2.375 0.000 0.266 96 E C -0.738 175.777 176.600 -0.142 0.000 0.914 96 E CA -0.983 55.326 56.400 -0.151 0.000 0.794 96 E CB 1.309 30.975 29.700 -0.057 0.000 1.210 96 E HN 0.078 nan 8.360 nan 0.000 0.414 97 Y N 0.321 120.593 120.300 -0.046 0.000 2.610 97 Y HA 0.069 4.670 4.550 0.085 0.000 0.332 97 Y C 0.502 176.381 175.900 -0.036 0.000 1.201 97 Y CA 0.295 58.393 58.100 -0.004 0.000 1.465 97 Y CB 0.437 38.895 38.460 -0.003 0.000 1.283 97 Y HN 0.073 nan 8.280 nan 0.000 0.563 98 V N 2.915 122.901 119.914 0.120 0.000 2.735 98 V HA 0.325 3.020 4.120 -2.375 0.000 0.310 98 V C -0.247 175.670 176.094 -0.295 0.000 1.061 98 V CA -1.109 61.097 62.300 -0.157 0.000 0.913 98 V CB 2.304 33.936 31.823 -0.319 0.000 1.005 98 V HN 0.731 nan 8.190 nan 0.000 0.428 99 T N 4.275 118.592 114.554 -0.395 0.000 2.771 99 T HA 0.562 3.487 4.350 -2.375 0.000 0.291 99 T C -0.931 173.349 174.700 -0.700 0.000 0.954 99 T CA 0.129 61.989 62.100 -0.400 0.000 1.045 99 T CB 0.093 68.809 68.868 -0.252 0.000 0.917 99 T HN 0.420 nan 8.240 nan 0.000 0.484 100 Y N 2.302 122.310 120.300 -0.486 0.000 2.377 100 Y HA 0.621 3.737 4.550 -2.389 0.000 0.339 100 Y C 0.279 175.808 175.900 -0.618 0.000 1.011 100 Y CA -1.302 56.451 58.100 -0.578 0.000 1.093 100 Y CB 1.239 39.193 38.460 -0.844 0.000 1.201 100 Y HN 0.460 nan 8.280 nan 0.000 0.455 101 I N 5.279 125.678 120.570 -0.285 0.000 2.468 101 I HA 0.378 3.123 4.170 -2.375 0.000 0.284 101 I C -1.300 174.733 176.117 -0.140 0.000 1.038 101 I CA -0.475 60.630 61.300 -0.325 0.000 1.083 101 I CB 1.243 38.984 38.000 -0.432 0.000 1.223 101 I HN 0.371 nan 8.210 nan 0.000 0.443 102 L N 4.925 126.105 121.223 -0.073 0.000 2.356 102 L HA 0.498 3.413 4.340 -2.375 0.000 0.277 102 L C -0.454 176.442 176.870 0.044 0.000 0.996 102 L CA -0.880 53.969 54.840 0.014 0.000 0.822 102 L CB 1.896 43.993 42.059 0.063 0.000 1.256 102 L HN 0.454 nan 8.230 nan 0.000 0.413 103 D N 2.180 122.614 120.400 0.056 0.000 2.414 103 D HA 0.148 3.363 4.640 -2.375 0.000 0.242 103 D C -0.374 175.988 176.300 0.102 0.000 1.129 103 D CA 0.143 54.191 54.000 0.079 0.000 0.885 103 D CB 2.476 43.323 40.800 0.078 0.000 1.198 103 D HN 0.067 nan 8.370 nan 0.000 0.437 104 V N 3.361 123.340 119.914 0.109 0.000 2.294 104 V HA 0.058 2.753 4.120 -2.375 0.000 0.272 104 V C 0.415 176.541 176.094 0.054 0.000 1.027 104 V CA -0.519 61.831 62.300 0.083 0.000 0.823 104 V CB 1.286 33.119 31.823 0.016 0.000 1.030 104 V HN 0.386 nan 8.190 nan 0.000 0.457 105 D N 3.064 123.497 120.400 0.054 0.000 2.336 105 D HA 0.094 3.309 4.640 -2.375 0.000 0.228 105 D C 0.295 176.436 176.300 -0.266 0.000 1.120 105 D CA 0.049 54.057 54.000 0.013 0.000 0.839 105 D CB 0.230 41.142 40.800 0.187 0.000 0.932 105 D HN 0.383 nan 8.370 nan 0.000 0.509 106 F N 1.982 121.360 119.950 -0.953 0.000 2.529 106 F HA 0.024 3.127 4.527 -2.375 0.000 0.365 106 F C 1.131 176.701 175.800 -0.383 0.000 1.102 106 F CA -0.662 56.653 58.000 -1.141 0.000 1.271 106 F CB 0.936 39.305 39.000 -1.051 0.000 1.120 106 F HN -0.207 nan 8.300 nan 0.000 0.579 107 D N 4.345 124.564 120.400 -0.302 0.000 2.347 107 D HA 0.060 3.275 4.640 -2.375 0.000 0.213 107 D C 0.339 176.376 176.300 -0.438 0.000 0.985 107 D CA 0.844 54.679 54.000 -0.274 0.000 0.879 107 D CB 0.067 40.791 40.800 -0.128 0.000 0.919 107 D HN 0.291 nan 8.370 nan 0.000 0.526 108 L N 0.564 121.210 121.223 -0.961 0.000 2.334 108 L HA 0.421 3.336 4.340 -2.375 0.000 0.270 108 L C -2.216 174.339 176.870 -0.525 0.000 1.018 108 L CA -2.335 52.055 54.840 -0.750 0.000 0.811 108 L CB 1.339 42.894 42.059 -0.839 0.000 1.271 108 L HN -0.342 nan 8.230 nan 0.000 0.443 109 P HA 0.018 nan 4.420 nan 0.000 0.267 109 P C -1.163 176.214 177.300 0.130 0.000 1.201 109 P CA 0.214 63.272 63.100 -0.072 0.000 0.775 109 P CB 0.214 31.850 31.700 -0.106 0.000 0.854 110 F N -0.495 119.524 119.950 0.116 0.000 2.551 110 F HA 0.565 3.666 4.527 -2.378 0.000 0.316 110 F C 0.283 176.176 175.800 0.155 0.000 1.089 110 F CA -0.910 57.226 58.000 0.227 0.000 0.915 110 F CB 1.608 40.825 39.000 0.362 0.000 1.186 110 F HN 0.299 nan 8.300 nan 0.000 0.456 111 D N 0.867 121.414 120.400 0.244 0.000 2.520 111 D HA 0.186 3.401 4.640 -2.375 0.000 0.223 111 D C -0.128 176.250 176.300 0.130 0.000 1.186 111 D CA -0.142 53.894 54.000 0.059 0.000 0.821 111 D CB 0.577 41.331 40.800 -0.076 0.000 1.072 111 D HN 0.578 nan 8.370 nan 0.000 0.518 112 R N 0.404 121.070 120.500 0.276 0.000 2.686 112 R HA 0.673 3.588 4.340 -2.375 0.000 0.283 112 R C -0.945 175.534 176.300 0.299 0.000 0.978 112 R CA -0.608 55.633 56.100 0.236 0.000 0.897 112 R CB 2.686 33.090 30.300 0.173 0.000 1.192 112 R HN -0.033 nan 8.270 nan 0.000 0.457 113 I N 2.158 122.882 120.570 0.256 0.000 2.447 113 I HA 0.302 3.047 4.170 -2.375 0.000 0.287 113 I C -1.038 175.108 176.117 0.049 0.000 1.023 113 I CA -0.800 60.575 61.300 0.125 0.000 1.083 113 I CB 2.074 40.179 38.000 0.175 0.000 1.245 113 I HN 0.376 nan 8.210 nan 0.000 0.434 114 D N 6.151 126.486 120.400 -0.109 0.000 2.256 114 D HA 0.504 3.719 4.640 -2.375 0.000 0.246 114 D C -1.003 175.091 176.300 -0.344 0.000 1.042 114 D CA -0.039 53.914 54.000 -0.079 0.000 0.841 114 D CB 1.831 42.651 40.800 0.034 0.000 1.223 114 D HN 0.111 nan 8.370 nan 0.000 0.470 115 F N 1.210 121.077 119.950 -0.138 0.000 2.445 115 F HA 0.290 3.407 4.527 -2.350 0.000 0.348 115 F C 0.443 176.133 175.800 -0.183 0.000 1.125 115 F CA -0.799 57.101 58.000 -0.166 0.000 0.983 115 F CB 1.658 40.545 39.000 -0.188 0.000 1.198 115 F HN 0.045 nan 8.300 nan 0.000 0.436 116 Q N 2.039 121.835 119.800 -0.008 0.000 2.312 116 Q HA 0.245 3.160 4.340 -2.375 0.000 0.263 116 Q C -1.057 174.945 176.000 0.004 0.000 0.995 116 Q CA -0.937 54.842 55.803 -0.039 0.000 0.853 116 Q CB 1.730 30.495 28.738 0.044 0.000 1.300 116 Q HN 0.550 nan 8.270 nan 0.000 0.448 117 D N 3.005 123.394 120.400 -0.018 0.000 2.441 117 D HA 0.122 3.337 4.640 -2.375 0.000 0.243 117 D C 0.594 176.946 176.300 0.087 0.000 1.257 117 D CA 0.392 54.393 54.000 0.000 0.000 1.027 117 D CB 0.533 41.297 40.800 -0.061 0.000 1.084 117 D HN 0.643 nan 8.370 nan 0.000 0.514 118 A N 5.033 127.913 122.820 0.099 0.000 1.902 118 A HA -0.076 2.819 4.320 -2.375 0.000 0.217 118 A C -0.325 177.404 177.584 0.242 0.000 1.181 118 A CA 0.773 52.909 52.037 0.165 0.000 0.623 118 A CB -1.036 18.016 19.000 0.087 0.000 0.818 118 A HN 0.510 nan 8.150 nan 0.000 0.443 119 P HA 0.125 nan 4.420 nan 0.000 0.229 119 P C 0.970 178.221 177.300 -0.080 0.000 1.160 119 P CA 1.212 64.370 63.100 0.096 0.000 0.777 119 P CB -0.105 31.610 31.700 0.025 0.000 0.814 120 G N 0.114 108.749 108.800 -0.276 0.000 2.179 120 G HA2 -0.251 2.284 3.960 -2.375 0.000 0.257 120 G HA3 -0.251 2.284 3.960 -2.375 0.000 0.257 120 G C 0.727 175.363 174.900 -0.441 0.000 1.010 120 G CA 0.208 44.838 45.100 -0.783 0.000 0.736 120 G HN 0.293 nan 8.290 nan 0.000 0.513 121 N N 0.212 118.778 118.700 -0.223 0.000 2.280 121 N HA 0.303 3.618 4.740 -2.375 0.000 0.192 121 N C 1.761 177.203 175.510 -0.113 0.000 1.109 121 N CA 1.235 54.199 53.050 -0.144 0.000 0.855 121 N CB 0.434 38.870 38.487 -0.085 0.000 0.974 121 N HN 1.498 nan 8.380 nan 0.000 0.482 122 G N 0.899 109.626 108.800 -0.121 0.000 2.144 122 G HA2 -0.203 2.332 3.960 -2.375 0.000 0.218 122 G HA3 -0.203 2.332 3.960 -2.375 0.000 0.218 122 G C -0.620 174.224 174.900 -0.093 0.000 0.988 122 G CA -0.419 44.618 45.100 -0.106 0.000 0.659 122 G HN 0.200 nan 8.290 nan 0.000 0.522 123 D N 0.834 121.190 120.400 -0.073 0.000 2.458 123 D HA 0.260 3.475 4.640 -2.375 0.000 0.243 123 D C 1.224 177.472 176.300 -0.087 0.000 1.146 123 D CA 0.353 54.325 54.000 -0.046 0.000 0.877 123 D CB 0.602 41.396 40.800 -0.011 0.000 1.176 123 D HN 0.432 nan 8.370 nan 0.000 0.461 124 R N 1.605 122.040 120.500 -0.109 0.000 2.582 124 R HA 0.556 3.471 4.340 -2.375 0.000 0.271 124 R C 0.014 176.157 176.300 -0.262 0.000 1.078 124 R CA -0.273 55.629 56.100 -0.329 0.000 1.127 124 R CB 0.849 30.787 30.300 -0.603 0.000 1.038 124 R HN 0.372 nan 8.270 nan 0.000 0.500 125 I N 0.979 121.294 120.570 -0.425 0.000 2.533 125 I HA 0.354 3.099 4.170 -2.375 0.000 0.290 125 I C -0.716 175.243 176.117 -0.263 0.000 1.056 125 I CA -0.581 60.625 61.300 -0.156 0.000 1.057 125 I CB 1.793 39.720 38.000 -0.122 0.000 1.240 125 I HN 0.339 nan 8.210 nan 0.000 0.423 126 W N 6.972 128.243 121.300 -0.049 0.000 2.600 126 W HA 0.654 3.876 4.660 -2.397 0.000 0.325 126 W C -0.903 175.702 176.519 0.142 0.000 1.034 126 W CA -0.588 56.777 57.345 0.034 0.000 1.226 126 W CB 2.133 31.622 29.460 0.047 0.000 1.379 126 W HN 0.195 nan 8.180 nan 0.000 0.466 127 I N 3.157 123.923 120.570 0.326 0.000 2.582 127 I HA 0.413 3.158 4.170 -2.375 0.000 0.292 127 I C -0.296 176.068 176.117 0.410 0.000 1.066 127 I CA -0.908 60.557 61.300 0.275 0.000 1.053 127 I CB 2.285 40.230 38.000 -0.093 0.000 1.241 127 I HN 0.205 nan 8.210 nan 0.000 0.421 128 K N 3.678 124.271 120.400 0.322 0.000 2.480 128 K HA 0.489 3.384 4.320 -2.375 0.000 0.258 128 K C -0.715 175.892 176.600 0.011 0.000 0.990 128 K CA -1.054 55.377 56.287 0.240 0.000 0.857 128 K CB 1.556 34.072 32.500 0.027 0.000 1.384 128 K HN 0.557 nan 8.250 nan 0.000 0.446 129 N N 1.064 119.703 118.700 -0.101 0.000 2.727 129 N HA -0.194 3.121 4.740 -2.375 0.000 0.251 129 N C -1.152 174.256 175.510 -0.171 0.000 1.040 129 N CA 0.401 53.378 53.050 -0.121 0.000 0.712 129 N CB -1.025 37.441 38.487 -0.036 0.000 0.912 129 N HN 0.401 nan 8.380 nan 0.000 0.545 130 L N 0.421 121.344 121.223 -0.499 0.000 2.281 130 L HA 0.499 3.414 4.340 -2.375 0.000 0.285 130 L C -0.360 176.436 176.870 -0.124 0.000 1.074 130 L CA -0.333 54.314 54.840 -0.323 0.000 0.817 130 L CB 1.433 43.078 42.059 -0.691 0.000 1.168 130 L HN 0.018 nan 8.230 nan 0.000 0.434 131 V N 4.858 124.819 119.914 0.078 0.000 2.760 131 V HA 0.370 3.065 4.120 -2.375 0.000 0.309 131 V C -0.663 175.588 176.094 0.262 0.000 1.077 131 V CA -0.797 61.622 62.300 0.199 0.000 0.910 131 V CB 1.638 33.661 31.823 0.334 0.000 1.008 131 V HN 0.782 nan 8.190 nan 0.000 0.424 132 H N 2.312 121.429 119.070 0.079 0.000 2.463 132 H HA 0.650 3.780 4.556 -2.377 0.000 0.332 132 H C -0.784 174.603 175.328 0.100 0.000 1.127 132 H CA -0.045 55.997 56.048 -0.011 0.000 1.238 132 H CB 2.056 31.492 29.762 -0.543 0.000 1.478 132 H HN 0.698 nan 8.280 nan 0.000 0.499 133 S N 1.971 117.352 115.700 -0.531 0.000 2.503 133 S HA 0.134 3.179 4.470 -2.375 0.000 0.301 133 S C 1.142 175.227 174.600 -0.859 0.000 1.087 133 S CA -0.140 57.631 58.200 -0.715 0.000 1.042 133 S CB 1.126 63.953 63.200 -0.621 0.000 1.043 133 S HN 0.818 nan 8.310 nan 0.000 0.489 134 T N 1.583 115.858 114.554 -0.465 0.000 3.035 134 T HA 0.220 3.145 4.350 -2.375 0.000 0.268 134 T C 1.008 175.625 174.700 -0.138 0.000 1.109 134 T CA 0.490 62.496 62.100 -0.157 0.000 1.119 134 T CB -0.476 68.368 68.868 -0.040 0.000 0.900 134 T HN 0.658 nan 8.240 nan 0.000 0.503 135 G N 1.363 110.031 108.800 -0.220 0.000 2.537 135 G HA2 0.499 3.034 3.960 -2.375 0.000 0.297 135 G HA3 0.499 3.034 3.960 -2.375 0.000 0.297 135 G C -0.106 174.772 174.900 -0.035 0.000 1.310 135 G CA -0.326 44.706 45.100 -0.113 0.000 1.027 135 G HN 0.531 nan 8.290 nan 0.000 0.505 136 S N -1.185 114.526 115.700 0.018 0.000 2.614 136 S HA 0.469 3.514 4.470 -2.375 0.000 0.265 136 S C 1.620 176.295 174.600 0.125 0.000 1.303 136 S CA 0.313 58.551 58.200 0.062 0.000 1.000 136 S CB 1.413 64.644 63.200 0.052 0.000 0.935 136 S HN 1.250 nan 8.310 nan 0.000 0.551 137 A N 1.138 124.024 122.820 0.110 0.000 1.902 137 A HA -0.072 2.823 4.320 -2.375 0.000 0.217 137 A C 1.731 179.388 177.584 0.121 0.000 1.181 137 A CA 1.767 53.870 52.037 0.109 0.000 0.623 137 A CB -1.266 17.752 19.000 0.030 0.000 0.818 137 A HN 0.872 nan 8.150 nan 0.000 0.443 138 D N 0.255 120.705 120.400 0.084 0.000 2.182 138 D HA -0.107 3.108 4.640 -2.375 0.000 0.201 138 D C 0.825 177.182 176.300 0.094 0.000 0.986 138 D CA 1.356 55.399 54.000 0.072 0.000 0.847 138 D CB -0.231 40.599 40.800 0.050 0.000 0.942 138 D HN 0.405 nan 8.370 nan 0.000 0.467 139 D N -0.959 119.506 120.400 0.108 0.000 2.339 139 D HA -0.018 3.197 4.640 -2.375 0.000 0.217 139 D C 0.147 176.538 176.300 0.152 0.000 1.050 139 D CA -0.253 53.806 54.000 0.099 0.000 0.856 139 D CB -0.218 40.615 40.800 0.055 0.000 0.922 139 D HN 0.138 nan 8.370 nan 0.000 0.518 140 F N 1.836 121.826 119.950 0.066 0.000 2.571 140 F HA -0.004 3.100 4.527 -2.373 0.000 0.390 140 F C 0.183 176.048 175.800 0.110 0.000 1.043 140 F CA -0.006 58.074 58.000 0.135 0.000 1.164 140 F CB 0.479 39.534 39.000 0.092 0.000 1.049 140 F HN -0.344 nan 8.300 nan 0.000 0.552 141 V N 6.145 126.056 119.914 -0.005 0.000 2.311 141 V HA 0.097 2.792 4.120 -2.375 0.000 0.275 141 V C -0.236 175.705 176.094 -0.255 0.000 1.022 141 V CA -0.907 61.350 62.300 -0.072 0.000 0.830 141 V CB 1.047 32.798 31.823 -0.119 0.000 1.012 141 V HN 0.539 nan 8.190 nan 0.000 0.452 142 D N 7.894 128.324 120.400 0.050 0.000 2.358 142 D HA 0.185 3.400 4.640 -2.375 0.000 0.258 142 D C -0.856 175.397 176.300 -0.078 0.000 1.223 142 D CA -1.600 52.496 54.000 0.160 0.000 0.886 142 D CB 1.791 42.717 40.800 0.210 0.000 1.120 142 D HN 0.308 nan 8.370 nan 0.000 0.482 143 P HA 0.011 nan 4.420 nan 0.000 0.236 143 P C 0.667 177.928 177.300 -0.065 0.000 1.177 143 P CA 0.072 63.059 63.100 -0.188 0.000 0.773 143 P CB 0.484 32.025 31.700 -0.264 0.000 0.878 144 I N 0.000 120.567 120.570 -0.005 0.000 2.984 144 I HA 0.000 2.745 4.170 -2.375 0.000 0.288 144 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 144 I CB 0.000 38.009 38.000 0.015 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494